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 2nxd_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLNTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.111 63.100 0.019 0.000 0.800 1 P CB 0.000 31.710 31.700 0.016 0.000 0.726 2 Q N 0.979 120.788 119.800 0.015 0.000 2.333 2 Q HA 0.663 5.015 4.340 0.019 0.000 0.268 2 Q C -1.153 174.859 176.000 0.019 0.000 1.007 2 Q CA -0.552 55.260 55.803 0.014 0.000 0.810 2 Q CB 0.952 29.703 28.738 0.021 0.000 1.264 2 Q HN 0.374 nan 8.270 nan 0.000 0.452 3 I N 4.204 124.780 120.570 0.009 0.000 2.355 3 I HA 0.262 4.443 4.170 0.019 0.000 0.288 3 I C 0.573 176.692 176.117 0.004 0.000 0.999 3 I CA -0.746 60.562 61.300 0.014 0.000 1.163 3 I CB 1.589 39.590 38.000 0.002 0.000 1.316 3 I HN 0.695 nan 8.210 nan 0.000 0.454 4 T N 3.606 118.175 114.554 0.026 0.000 2.816 4 T HA 0.459 4.821 4.350 0.019 0.000 0.282 4 T C 0.505 175.168 174.700 -0.062 0.000 0.993 4 T CA -0.555 61.530 62.100 -0.024 0.000 0.994 4 T CB 1.450 70.367 68.868 0.081 0.000 1.025 4 T HN 0.501 nan 8.240 nan 0.000 0.529 5 L N -0.428 120.660 121.223 -0.225 0.000 3.014 5 L HA 0.326 4.678 4.340 0.019 0.000 0.263 5 L C 1.212 177.984 176.870 -0.164 0.000 1.207 5 L CA -0.561 54.169 54.840 -0.183 0.000 1.017 5 L CB -0.185 41.747 42.059 -0.212 0.000 1.360 5 L HN 0.766 nan 8.230 nan 0.000 0.560 6 W N 1.815 123.108 121.300 -0.010 0.000 2.363 6 W HA -0.119 4.553 4.660 0.019 0.000 0.296 6 W C 1.430 177.943 176.519 -0.011 0.000 1.212 6 W CA 0.539 57.878 57.345 -0.011 0.000 1.260 6 W CB 0.115 29.570 29.460 -0.008 0.000 1.131 6 W HN 0.112 nan 8.180 nan 0.000 0.530 7 K N 0.085 120.614 120.400 0.214 0.000 2.352 7 K HA 0.505 4.836 4.320 0.019 0.000 0.240 7 K C -0.175 176.460 176.600 0.058 0.000 1.017 7 K CA -0.972 55.384 56.287 0.114 0.000 0.851 7 K CB 0.881 33.440 32.500 0.099 0.000 1.261 7 K HN -0.261 nan 8.250 nan 0.000 0.451 8 R N 1.496 122.018 120.500 0.036 0.000 2.502 8 R HA 0.052 4.404 4.340 0.019 0.000 0.292 8 R C -1.903 174.405 176.300 0.015 0.000 0.998 8 R CA -1.142 54.968 56.100 0.015 0.000 1.056 8 R CB -0.115 30.191 30.300 0.010 0.000 0.939 8 R HN 0.493 nan 8.270 nan 0.000 0.411 9 P HA 0.046 nan 4.420 nan 0.000 0.249 9 P C -0.620 176.681 177.300 0.001 0.000 1.737 9 P CA 0.227 63.329 63.100 0.003 0.000 1.128 9 P CB 0.114 31.808 31.700 -0.009 0.000 1.942 10 L N 3.367 124.594 121.223 0.007 0.000 2.305 10 L HA 0.457 4.808 4.340 0.019 0.000 0.281 10 L C 0.908 177.781 176.870 0.006 0.000 1.085 10 L CA -0.696 54.147 54.840 0.005 0.000 0.813 10 L CB 1.466 43.529 42.059 0.006 0.000 1.157 10 L HN 0.139 nan 8.230 nan 0.000 0.436 11 V N -0.902 119.014 119.914 0.003 0.000 3.130 11 V HA 0.837 4.969 4.120 0.019 0.000 0.310 11 V C 0.056 176.153 176.094 0.006 0.000 1.158 11 V CA -0.579 61.725 62.300 0.006 0.000 1.029 11 V CB 1.462 33.287 31.823 0.005 0.000 1.057 11 V HN 0.810 nan 8.190 nan 0.000 0.436 12 T N 2.636 117.196 114.554 0.009 0.000 2.780 12 T HA 0.753 5.115 4.350 0.019 0.000 0.294 12 T C -0.230 174.475 174.700 0.010 0.000 0.949 12 T CA -0.161 61.944 62.100 0.008 0.000 1.074 12 T CB -0.017 68.857 68.868 0.010 0.000 0.910 12 T HN 1.410 nan 8.240 nan 0.000 0.501 13 I N -1.200 119.373 120.570 0.004 0.000 2.646 13 I HA 0.926 5.108 4.170 0.019 0.000 0.299 13 I C -0.018 176.100 176.117 0.000 0.000 1.036 13 I CA -1.583 59.720 61.300 0.005 0.000 1.074 13 I CB 2.036 40.036 38.000 0.001 0.000 1.258 13 I HN 0.604 nan 8.210 nan 0.000 0.430 14 R N 3.903 124.404 120.500 0.002 0.000 2.437 14 R HA 0.897 5.248 4.340 0.019 0.000 0.310 14 R C -0.858 175.438 176.300 -0.008 0.000 0.955 14 R CA 0.053 56.151 56.100 -0.003 0.000 0.851 14 R CB 1.035 31.335 30.300 0.000 0.000 1.161 14 R HN 1.270 nan 8.270 nan 0.000 0.446 15 I N 0.620 121.180 120.570 -0.017 0.000 2.448 15 I HA 0.718 4.900 4.170 0.019 0.000 0.281 15 I C 1.214 177.315 176.117 -0.027 0.000 1.027 15 I CA -0.418 60.867 61.300 -0.025 0.000 1.111 15 I CB 0.961 38.937 38.000 -0.041 0.000 1.236 15 I HN 1.934 nan 8.210 nan 0.000 0.452 16 G N 4.063 112.851 108.800 -0.020 0.000 2.395 16 G HA2 0.178 4.150 3.960 0.019 0.000 0.300 16 G HA3 0.178 4.150 3.960 0.019 0.000 0.300 16 G C 1.644 176.535 174.900 -0.016 0.000 0.998 16 G CA 1.089 46.178 45.100 -0.018 0.000 1.046 16 G HN 3.148 nan 8.290 nan 0.000 0.513 17 G N -3.271 105.522 108.800 -0.012 0.000 2.184 17 G HA2 0.257 4.229 3.960 0.019 0.000 0.264 17 G HA3 0.257 4.229 3.960 0.019 0.000 0.264 17 G C 0.424 175.316 174.900 -0.013 0.000 0.975 17 G CA 1.608 46.702 45.100 -0.011 0.000 0.642 17 G HN 2.306 nan 8.290 nan 0.000 0.536 18 Q N -0.394 119.395 119.800 -0.018 0.000 2.325 18 Q HA 0.822 5.173 4.340 0.019 0.000 0.262 18 Q C -0.512 175.477 176.000 -0.018 0.000 0.968 18 Q CA -0.485 55.306 55.803 -0.021 0.000 0.877 18 Q CB 1.425 30.146 28.738 -0.029 0.000 1.253 18 Q HN 0.799 nan 8.270 nan 0.000 0.448 19 L N 2.000 123.214 121.223 -0.014 0.000 2.325 19 L HA 0.841 5.192 4.340 0.019 0.000 0.281 19 L C 0.409 177.272 176.870 -0.011 0.000 1.004 19 L CA -0.161 54.672 54.840 -0.010 0.000 0.823 19 L CB 1.718 43.774 42.059 -0.006 0.000 1.236 19 L HN 0.857 nan 8.230 nan 0.000 0.415 20 K N 1.787 122.180 120.400 -0.011 0.000 2.409 20 K HA 0.879 5.211 4.320 0.019 0.000 0.252 20 K C -0.835 175.760 176.600 -0.008 0.000 1.036 20 K CA -0.809 55.471 56.287 -0.011 0.000 0.871 20 K CB 1.460 33.950 32.500 -0.017 0.000 1.374 20 K HN 0.473 nan 8.250 nan 0.000 0.459 21 E N 0.019 120.214 120.200 -0.007 0.000 2.183 21 E HA 0.684 5.046 4.350 0.019 0.000 0.271 21 E C -0.996 175.600 176.600 -0.007 0.000 0.919 21 E CA -0.869 55.528 56.400 -0.004 0.000 0.781 21 E CB 1.868 31.566 29.700 -0.002 0.000 1.140 21 E HN 0.833 nan 8.360 nan 0.000 0.402 22 A N 2.476 125.293 122.820 -0.005 0.000 2.498 22 A HA 0.544 4.875 4.320 0.019 0.000 0.298 22 A C -1.331 176.249 177.584 -0.007 0.000 1.075 22 A CA -0.736 51.296 52.037 -0.008 0.000 0.714 22 A CB 1.250 20.245 19.000 -0.008 0.000 1.299 22 A HN 0.439 nan 8.150 nan 0.000 0.407 23 L N 1.756 122.973 121.223 -0.009 0.000 2.276 23 L HA 0.483 4.835 4.340 0.019 0.000 0.286 23 L C -0.607 176.256 176.870 -0.013 0.000 1.061 23 L CA -0.162 54.672 54.840 -0.010 0.000 0.807 23 L CB 0.493 42.544 42.059 -0.012 0.000 1.177 23 L HN 0.580 nan 8.230 nan 0.000 0.429 24 L N 5.638 126.852 121.223 -0.014 0.000 2.407 24 L HA 0.269 4.620 4.340 0.019 0.000 0.282 24 L C -0.032 176.826 176.870 -0.020 0.000 1.110 24 L CA -0.010 54.820 54.840 -0.018 0.000 0.863 24 L CB -0.076 41.971 42.059 -0.021 0.000 1.207 24 L HN 0.639 nan 8.230 nan 0.000 0.454 25 N N 1.603 120.292 118.700 -0.019 0.000 2.623 25 N HA 0.103 4.854 4.740 0.019 0.000 0.256 25 N C 0.837 176.335 175.510 -0.019 0.000 1.045 25 N CA -0.371 52.667 53.050 -0.020 0.000 0.863 25 N CB 1.303 39.777 38.487 -0.021 0.000 1.182 25 N HN 0.550 nan 8.380 nan 0.000 0.523 26 T N -1.079 113.464 114.554 -0.020 0.000 3.035 26 T HA 0.027 4.388 4.350 0.019 0.000 0.268 26 T C 1.589 176.280 174.700 -0.016 0.000 1.109 26 T CA 0.880 62.971 62.100 -0.015 0.000 1.119 26 T CB -0.121 68.740 68.868 -0.012 0.000 0.900 26 T HN 0.352 nan 8.240 nan 0.000 0.503 27 G N 0.653 109.440 108.800 -0.021 0.000 2.920 27 G HA2 0.484 4.456 3.960 0.019 0.000 0.208 27 G HA3 0.484 4.456 3.960 0.019 0.000 0.208 27 G C 0.430 175.315 174.900 -0.025 0.000 1.159 27 G CA 0.040 45.125 45.100 -0.024 0.000 0.784 27 G HN 0.820 nan 8.290 nan 0.000 0.535 28 A N 0.413 123.221 122.820 -0.022 0.000 2.288 28 A HA 0.539 4.871 4.320 0.019 0.000 0.320 28 A C 0.681 178.258 177.584 -0.012 0.000 1.217 28 A CA -0.504 51.520 52.037 -0.021 0.000 0.840 28 A CB 0.952 19.940 19.000 -0.021 0.000 1.179 28 A HN 0.038 nan 8.150 nan 0.000 0.504 29 D N 0.992 121.386 120.400 -0.010 0.000 2.117 29 D HA -0.066 4.586 4.640 0.019 0.000 0.197 29 D C 0.019 176.323 176.300 0.006 0.000 0.987 29 D CA 1.609 55.609 54.000 0.001 0.000 0.829 29 D CB 0.196 41.000 40.800 0.006 0.000 0.961 29 D HN 0.604 nan 8.370 nan 0.000 0.460 30 D N -0.691 119.713 120.400 0.006 0.000 2.414 30 D HA 0.304 4.955 4.640 0.019 0.000 0.241 30 D C -0.348 175.958 176.300 0.010 0.000 1.008 30 D CA -0.316 53.692 54.000 0.014 0.000 1.001 30 D CB 1.466 42.280 40.800 0.022 0.000 1.277 30 D HN -0.270 nan 8.370 nan 0.000 0.538 31 T N 0.464 115.029 114.554 0.017 0.000 2.771 31 T HA 0.498 4.860 4.350 0.019 0.000 0.281 31 T C -0.367 174.343 174.700 0.015 0.000 0.982 31 T CA -0.504 61.603 62.100 0.012 0.000 0.978 31 T CB 0.914 69.791 68.868 0.014 0.000 0.930 31 T HN 0.034 nan 8.240 nan 0.000 0.447 32 V N 5.368 125.285 119.914 0.004 0.000 2.577 32 V HA 0.541 4.672 4.120 0.019 0.000 0.303 32 V C -0.481 175.608 176.094 -0.008 0.000 1.042 32 V CA -0.901 61.401 62.300 0.003 0.000 0.872 32 V CB 1.542 33.364 31.823 -0.002 0.000 0.998 32 V HN 0.720 nan 8.190 nan 0.000 0.423 33 L N 2.710 123.925 121.223 -0.013 0.000 2.342 33 L HA 0.621 4.973 4.340 0.019 0.000 0.271 33 L C 0.357 177.208 176.870 -0.032 0.000 1.008 33 L CA -0.569 54.255 54.840 -0.027 0.000 0.818 33 L CB 2.242 44.277 42.059 -0.040 0.000 1.296 33 L HN 0.644 nan 8.230 nan 0.000 0.427 34 E N 1.190 121.370 120.200 -0.033 0.000 2.391 34 E HA 0.020 4.381 4.350 0.019 0.000 0.255 34 E C -0.456 176.116 176.600 -0.048 0.000 1.187 34 E CA -0.374 56.005 56.400 -0.035 0.000 0.941 34 E CB 0.526 30.209 29.700 -0.029 0.000 1.010 34 E HN 0.509 nan 8.360 nan 0.000 0.458 35 E N 0.895 121.066 120.200 -0.049 0.000 0.936 35 E HA -0.223 4.139 4.350 0.019 0.000 0.278 35 E C -0.579 175.982 176.600 -0.066 0.000 0.848 35 E CA 0.858 57.226 56.400 -0.054 0.000 0.960 35 E CB -0.974 28.702 29.700 -0.040 0.000 0.813 35 E HN 0.272 nan 8.360 nan 0.000 0.302 36 M N -1.866 117.678 119.600 -0.092 0.000 2.373 36 M HA 0.348 4.840 4.480 0.019 0.000 0.290 36 M C -0.651 175.557 176.300 -0.153 0.000 1.143 36 M CA -0.501 54.733 55.300 -0.110 0.000 0.949 36 M CB 1.429 33.961 32.600 -0.113 0.000 1.756 36 M HN -0.001 nan 8.290 nan 0.000 0.494 37 N N 3.761 122.391 118.700 -0.116 0.000 2.918 37 N HA 0.578 5.330 4.740 0.019 0.000 0.247 37 N C -0.816 174.621 175.510 -0.121 0.000 1.117 37 N CA -0.631 52.361 53.050 -0.096 0.000 1.005 37 N CB 0.002 38.469 38.487 -0.033 0.000 1.297 37 N HN 0.671 nan 8.380 nan 0.000 0.513 38 L N -0.755 120.301 121.223 -0.278 0.000 2.416 38 L HA 0.887 5.239 4.340 0.019 0.000 0.262 38 L C -2.072 174.743 176.870 -0.092 0.000 1.093 38 L CA -1.841 52.835 54.840 -0.272 0.000 0.801 38 L CB 0.360 42.153 42.059 -0.444 0.000 1.191 38 L HN 0.181 nan 8.230 nan 0.000 0.459 39 P HA 0.579 nan 4.420 nan 0.000 0.279 39 P C -0.030 177.431 177.300 0.268 0.000 1.252 39 P CA 0.333 63.513 63.100 0.133 0.000 0.811 39 P CB 1.151 32.897 31.700 0.076 0.000 1.035 40 G N -1.395 107.555 108.800 0.251 0.000 2.655 40 G HA2 0.289 4.261 3.960 0.019 0.000 0.680 40 G HA3 0.289 4.261 3.960 0.019 0.000 0.680 40 G C -0.402 174.627 174.900 0.216 0.000 1.302 40 G CA -0.292 44.936 45.100 0.214 0.000 0.872 40 G HN 0.678 nan 8.290 nan 0.000 0.540 41 K N -0.085 120.364 120.400 0.081 0.000 2.382 41 K HA 0.599 4.931 4.320 0.019 0.000 0.275 41 K C 0.450 176.988 176.600 -0.103 0.000 1.009 41 K CA 0.916 57.166 56.287 -0.062 0.000 0.970 41 K CB 0.358 32.804 32.500 -0.090 0.000 0.934 41 K HN 1.901 nan 8.250 nan 0.000 0.479 42 W N -1.729 119.389 121.300 -0.305 0.000 3.032 42 W HA 0.721 5.390 4.660 0.015 0.000 0.335 42 W C -0.546 175.808 176.519 -0.275 0.000 1.154 42 W CA -0.867 56.167 57.345 -0.519 0.000 1.204 42 W CB 0.613 29.441 29.460 -1.053 0.000 1.416 42 W HN 0.806 nan 8.180 nan 0.000 0.521 43 K N 2.669 123.134 120.400 0.109 0.000 2.345 43 K HA 0.658 4.990 4.320 0.019 0.000 0.255 43 K C -3.025 173.737 176.600 0.271 0.000 0.934 43 K CA -1.693 54.635 56.287 0.068 0.000 0.801 43 K CB 1.092 33.592 32.500 0.000 0.000 1.137 43 K HN 0.311 nan 8.250 nan 0.000 0.424 44 P HA 0.230 nan 4.420 nan 0.000 0.267 44 P C -0.745 176.636 177.300 0.134 0.000 1.200 44 P CA -0.118 63.135 63.100 0.256 0.000 0.772 44 P CB 0.577 32.408 31.700 0.217 0.000 0.855 45 K N 1.630 122.097 120.400 0.113 0.000 2.556 45 K HA 0.545 4.877 4.320 0.019 0.000 0.274 45 K C -1.462 175.199 176.600 0.102 0.000 0.966 45 K CA -0.703 55.640 56.287 0.093 0.000 0.865 45 K CB 1.291 33.845 32.500 0.089 0.000 1.444 45 K HN 0.278 nan 8.250 nan 0.000 0.433 46 M N 4.877 124.551 119.600 0.123 0.000 2.243 46 M HA 0.424 4.916 4.480 0.019 0.000 0.324 46 M C -0.423 176.074 176.300 0.328 0.000 1.031 46 M CA -0.705 54.718 55.300 0.205 0.000 0.949 46 M CB 0.875 33.555 32.600 0.133 0.000 1.615 46 M HN 0.583 nan 8.290 nan 0.000 0.430 47 I N -0.301 120.440 120.570 0.286 0.000 2.569 47 I HA 0.975 5.156 4.170 0.019 0.000 0.296 47 I C -0.006 175.972 176.117 -0.231 0.000 1.028 47 I CA -0.825 60.539 61.300 0.108 0.000 1.082 47 I CB 2.259 40.274 38.000 0.026 0.000 1.264 47 I HN 0.642 nan 8.210 nan 0.000 0.429 48 G N 2.660 111.050 108.800 -0.685 0.000 2.416 48 G HA2 0.730 4.702 3.960 0.019 0.000 0.329 48 G HA3 0.730 4.702 3.960 0.019 0.000 0.329 48 G C -0.554 174.004 174.900 -0.570 0.000 1.173 48 G CA -0.587 43.703 45.100 -1.351 0.000 0.929 48 G HN 1.069 nan 8.290 nan 0.000 0.475 49 G N 0.019 108.562 108.800 -0.428 0.000 3.222 49 G HA2 0.427 4.398 3.960 0.019 0.000 0.263 49 G HA3 0.427 4.398 3.960 0.019 0.000 0.263 49 G C 0.985 175.783 174.900 -0.169 0.000 1.312 49 G CA -0.702 44.262 45.100 -0.227 0.000 0.934 49 G HN 0.512 nan 8.290 nan 0.000 0.577 50 I N 0.368 120.878 120.570 -0.101 0.000 2.185 50 I HA -0.176 4.005 4.170 0.019 0.000 0.246 50 I C 2.402 178.491 176.117 -0.048 0.000 1.088 50 I CA 1.970 63.231 61.300 -0.064 0.000 1.347 50 I CB 0.061 38.034 38.000 -0.045 0.000 1.041 50 I HN 0.519 nan 8.210 nan 0.000 0.415 51 G N -0.734 108.038 108.800 -0.047 0.000 3.126 51 G HA2 0.475 4.447 3.960 0.019 0.000 0.224 51 G HA3 0.475 4.447 3.960 0.019 0.000 0.224 51 G C 0.466 175.369 174.900 0.004 0.000 1.142 51 G CA 0.537 45.627 45.100 -0.017 0.000 0.759 51 G HN 0.635 nan 8.290 nan 0.000 0.550 52 G N -0.695 108.093 108.800 -0.020 0.000 2.250 52 G HA2 0.182 4.154 3.960 0.019 0.000 0.252 52 G HA3 0.182 4.154 3.960 0.019 0.000 0.252 52 G C -1.333 173.549 174.900 -0.030 0.000 1.325 52 G CA -1.056 44.086 45.100 0.070 0.000 1.091 52 G HN 0.144 nan 8.290 nan 0.000 0.476 53 F N 0.816 120.768 119.950 0.003 0.000 2.507 53 F HA 0.814 5.352 4.527 0.019 0.000 0.327 53 F C 0.925 176.727 175.800 0.004 0.000 1.068 53 F CA -0.540 57.463 58.000 0.004 0.000 0.965 53 F CB 1.882 40.886 39.000 0.007 0.000 1.192 53 F HN 0.621 nan 8.300 nan 0.000 0.476 54 I N -0.539 120.128 120.570 0.163 0.000 2.740 54 I HA 0.574 4.756 4.170 0.019 0.000 0.303 54 I C -1.046 175.140 176.117 0.115 0.000 1.044 54 I CA -1.088 60.275 61.300 0.104 0.000 1.064 54 I CB 2.125 40.150 38.000 0.041 0.000 1.249 54 I HN 0.471 nan 8.210 nan 0.000 0.433 55 K N 4.473 124.920 120.400 0.078 0.000 2.201 55 K HA 0.662 4.993 4.320 0.019 0.000 0.278 55 K C -0.848 175.772 176.600 0.034 0.000 1.027 55 K CA -0.589 55.737 56.287 0.066 0.000 0.909 55 K CB 1.484 34.015 32.500 0.052 0.000 1.062 55 K HN 0.707 nan 8.250 nan 0.000 0.465 56 V N 0.784 120.721 119.914 0.038 0.000 3.141 56 V HA 0.634 4.765 4.120 0.019 0.000 0.312 56 V C -1.030 175.062 176.094 -0.003 0.000 1.157 56 V CA -1.266 61.040 62.300 0.009 0.000 1.041 56 V CB 1.794 33.636 31.823 0.031 0.000 1.071 56 V HN 0.783 nan 8.190 nan 0.000 0.441 57 R N 1.546 122.012 120.500 -0.057 0.000 2.294 57 R HA 0.482 4.833 4.340 0.019 0.000 0.319 57 R C -0.645 175.688 176.300 0.054 0.000 0.984 57 R CA -0.441 55.602 56.100 -0.096 0.000 0.861 57 R CB 1.727 31.710 30.300 -0.528 0.000 1.104 57 R HN 0.889 nan 8.270 nan 0.000 0.451 58 Q N 3.516 123.354 119.800 0.062 0.000 2.303 58 Q HA 0.199 4.551 4.340 0.019 0.000 0.257 58 Q C -1.446 174.547 176.000 -0.011 0.000 0.941 58 Q CA -0.419 55.435 55.803 0.085 0.000 0.931 58 Q CB 0.721 29.506 28.738 0.079 0.000 1.215 58 Q HN 0.512 nan 8.270 nan 0.000 0.437 59 Y N 2.315 122.681 120.300 0.110 0.000 2.352 59 Y HA 0.340 4.900 4.550 0.016 0.000 0.339 59 Y C -0.262 175.681 175.900 0.072 0.000 0.992 59 Y CA -0.815 57.351 58.100 0.110 0.000 1.100 59 Y CB 1.603 40.114 38.460 0.086 0.000 1.192 59 Y HN 0.588 nan 8.280 nan 0.000 0.458 60 D N 1.477 121.990 120.400 0.189 0.000 2.217 60 D HA 0.395 5.046 4.640 0.019 0.000 0.248 60 D C 0.188 176.555 176.300 0.112 0.000 1.008 60 D CA 0.297 54.370 54.000 0.121 0.000 0.914 60 D CB 1.510 42.355 40.800 0.076 0.000 1.182 60 D HN 0.703 nan 8.370 nan 0.000 0.451 61 Q N 0.401 120.249 119.800 0.080 0.000 2.468 61 Q HA -0.167 4.184 4.340 0.019 0.000 0.289 61 Q C -0.532 175.506 176.000 0.063 0.000 1.299 61 Q CA 0.727 56.568 55.803 0.062 0.000 0.838 61 Q CB -2.478 26.292 28.738 0.054 0.000 1.195 61 Q HN 0.373 nan 8.270 nan 0.000 0.456 62 I N 1.289 121.897 120.570 0.064 0.000 2.336 62 I HA 0.447 4.629 4.170 0.019 0.000 0.292 62 I C -1.965 174.169 176.117 0.027 0.000 0.991 62 I CA -2.607 58.721 61.300 0.045 0.000 1.227 62 I CB 1.353 39.378 38.000 0.041 0.000 1.366 62 I HN 0.268 nan 8.210 nan 0.000 0.466 63 P HA 0.346 nan 4.420 nan 0.000 0.276 63 P C -0.643 176.661 177.300 0.008 0.000 1.230 63 P CA -0.191 62.918 63.100 0.015 0.000 0.776 63 P CB 1.720 33.427 31.700 0.012 0.000 0.888 64 I N 0.797 121.374 120.570 0.013 0.000 2.586 64 I HA 0.255 4.437 4.170 0.019 0.000 0.288 64 I C -0.675 175.454 176.117 0.020 0.000 1.147 64 I CA -0.727 60.579 61.300 0.010 0.000 1.047 64 I CB 1.973 39.977 38.000 0.007 0.000 1.244 64 I HN 0.187 nan 8.210 nan 0.000 0.429 65 E N 8.049 128.260 120.200 0.018 0.000 2.167 65 E HA 0.431 4.792 4.350 0.019 0.000 0.284 65 E C -1.259 175.364 176.600 0.038 0.000 1.016 65 E CA -0.561 55.858 56.400 0.031 0.000 0.817 65 E CB 1.183 30.895 29.700 0.021 0.000 1.080 65 E HN 0.545 nan 8.360 nan 0.000 0.397 66 I N 3.797 124.405 120.570 0.064 0.000 2.390 66 I HA 0.147 4.329 4.170 0.019 0.000 0.283 66 I C 0.030 176.210 176.117 0.105 0.000 1.016 66 I CA -0.701 60.634 61.300 0.059 0.000 1.151 66 I CB 1.142 39.162 38.000 0.034 0.000 1.293 66 I HN 0.636 nan 8.210 nan 0.000 0.458 67 C N 5.571 124.921 119.300 0.083 0.000 3.899 67 C HA -0.154 4.317 4.460 0.019 0.000 0.297 67 C C 1.677 176.777 174.990 0.183 0.000 1.371 67 C CA 0.746 59.832 59.018 0.112 0.000 2.088 67 C CB -2.551 25.249 27.740 0.100 0.000 1.346 67 C HN 1.317 nan 8.230 nan 0.000 0.658 68 G N -0.873 107.984 108.800 0.096 0.000 2.184 68 G HA2 -0.263 3.709 3.960 0.019 0.000 0.264 68 G HA3 -0.263 3.709 3.960 0.019 0.000 0.264 68 G C -0.275 174.582 174.900 -0.070 0.000 0.975 68 G CA 0.824 45.932 45.100 0.013 0.000 0.642 68 G HN 0.893 nan 8.290 nan 0.000 0.536 69 H N 0.307 119.379 119.070 0.002 0.000 2.467 69 H HA 0.582 5.144 4.556 0.010 0.000 0.326 69 H C 0.315 175.645 175.328 0.003 0.000 1.094 69 H CA -0.304 55.745 56.048 0.003 0.000 1.253 69 H CB 1.069 30.833 29.762 0.003 0.000 1.439 69 H HN 0.146 nan 8.280 nan 0.000 0.479 70 K N 2.192 122.638 120.400 0.076 0.000 2.285 70 K HA 0.567 4.899 4.320 0.019 0.000 0.286 70 K C -0.666 175.970 176.600 0.060 0.000 1.072 70 K CA -0.460 55.856 56.287 0.048 0.000 0.913 70 K CB 0.865 33.376 32.500 0.018 0.000 1.067 70 K HN 0.642 nan 8.250 nan 0.000 0.479 71 A N 4.262 127.111 122.820 0.050 0.000 2.350 71 A HA 0.683 5.015 4.320 0.019 0.000 0.324 71 A C -1.041 176.561 177.584 0.031 0.000 1.118 71 A CA -0.795 51.266 52.037 0.041 0.000 0.783 71 A CB 0.776 19.799 19.000 0.037 0.000 1.236 71 A HN 0.822 nan 8.150 nan 0.000 0.457 72 I N 1.756 122.343 120.570 0.030 0.000 2.534 72 I HA 0.717 4.899 4.170 0.019 0.000 0.288 72 I C 0.007 176.143 176.117 0.032 0.000 1.077 72 I CA 0.221 61.538 61.300 0.029 0.000 1.051 72 I CB 1.848 39.865 38.000 0.028 0.000 1.234 72 I HN 1.036 nan 8.210 nan 0.000 0.425 73 G N 3.920 112.742 108.800 0.038 0.000 2.364 73 G HA2 0.209 4.181 3.960 0.019 0.000 0.286 73 G HA3 0.209 4.181 3.960 0.019 0.000 0.286 73 G C -1.314 173.620 174.900 0.056 0.000 1.241 73 G CA -0.516 44.610 45.100 0.042 0.000 0.887 73 G HN 0.418 nan 8.290 nan 0.000 0.484 74 T N 0.567 115.156 114.554 0.058 0.000 2.794 74 T HA 0.522 4.884 4.350 0.019 0.000 0.296 74 T C -0.243 174.505 174.700 0.080 0.000 0.949 74 T CA 0.025 62.172 62.100 0.079 0.000 1.101 74 T CB 1.264 70.173 68.868 0.069 0.000 0.905 74 T HN 0.572 nan 8.240 nan 0.000 0.516 75 V N 5.395 125.378 119.914 0.115 0.000 2.487 75 V HA 0.442 4.573 4.120 0.019 0.000 0.298 75 V C -0.175 176.010 176.094 0.151 0.000 1.028 75 V CA -0.901 61.455 62.300 0.093 0.000 0.860 75 V CB 1.600 33.450 31.823 0.045 0.000 0.991 75 V HN 0.720 nan 8.190 nan 0.000 0.427 76 L N 4.997 126.282 121.223 0.102 0.000 2.322 76 L HA 0.717 5.068 4.340 0.019 0.000 0.279 76 L C -0.658 176.257 176.870 0.076 0.000 1.036 76 L CA -0.843 54.064 54.840 0.113 0.000 0.807 76 L CB 1.807 43.908 42.059 0.071 0.000 1.226 76 L HN 0.319 nan 8.230 nan 0.000 0.433 77 V N 1.707 121.675 119.914 0.089 0.000 2.444 77 V HA 0.922 5.053 4.120 0.019 0.000 0.294 77 V C 0.314 176.397 176.094 -0.018 0.000 1.022 77 V CA -0.226 62.084 62.300 0.016 0.000 0.850 77 V CB 1.282 33.102 31.823 -0.004 0.000 0.992 77 V HN 1.024 nan 8.190 nan 0.000 0.426 78 G N 5.060 113.844 108.800 -0.027 0.000 2.428 78 G HA2 0.490 4.461 3.960 0.019 0.000 0.304 78 G HA3 0.490 4.461 3.960 0.019 0.000 0.304 78 G C -3.119 171.766 174.900 -0.025 0.000 1.303 78 G CA -0.522 44.559 45.100 -0.031 0.000 0.825 78 G HN 0.384 nan 8.290 nan 0.000 0.484 79 P HA 0.192 nan 4.420 nan 0.000 0.218 79 P C 0.255 177.547 177.300 -0.013 0.000 1.793 79 P CA 0.155 63.245 63.100 -0.015 0.000 0.941 79 P CB -0.104 31.590 31.700 -0.010 0.000 1.919 80 T N 2.477 117.022 114.554 -0.016 0.000 2.901 80 T HA 0.167 4.529 4.350 0.019 0.000 0.301 80 T C -0.864 173.826 174.700 -0.017 0.000 1.012 80 T CA -1.447 60.643 62.100 -0.017 0.000 1.135 80 T CB 0.437 69.295 68.868 -0.018 0.000 0.936 80 T HN 0.115 nan 8.240 nan 0.000 0.539 81 P HA 0.057 nan 4.420 nan 0.000 0.221 81 P C -0.095 177.197 177.300 -0.014 0.000 1.150 81 P CA 0.556 63.647 63.100 -0.015 0.000 0.800 81 P CB 0.202 31.893 31.700 -0.014 0.000 0.787 82 V N 0.528 120.432 119.914 -0.016 0.000 2.841 82 V HA 0.251 4.382 4.120 0.019 0.000 0.310 82 V C -0.195 175.890 176.094 -0.016 0.000 1.090 82 V CA -1.115 61.177 62.300 -0.015 0.000 0.930 82 V CB 1.942 33.757 31.823 -0.014 0.000 1.014 82 V HN -0.093 nan 8.190 nan 0.000 0.425 83 N N 3.085 121.776 118.700 -0.016 0.000 2.458 83 N HA 0.411 5.163 4.740 0.019 0.000 0.258 83 N C -0.778 174.724 175.510 -0.014 0.000 1.219 83 N CA 0.305 53.345 53.050 -0.016 0.000 0.902 83 N CB 0.893 39.370 38.487 -0.016 0.000 1.076 83 N HN 0.555 nan 8.380 nan 0.000 0.455 84 I N 2.712 123.274 120.570 -0.014 0.000 2.478 84 I HA 0.242 4.423 4.170 0.019 0.000 0.287 84 I C -0.556 175.555 176.117 -0.010 0.000 1.042 84 I CA -0.704 60.588 61.300 -0.013 0.000 1.067 84 I CB 1.734 39.724 38.000 -0.016 0.000 1.233 84 I HN 0.172 nan 8.210 nan 0.000 0.431 85 I N 5.506 126.070 120.570 -0.010 0.000 2.312 85 I HA 0.372 4.553 4.170 0.019 0.000 0.291 85 I C 0.910 177.022 176.117 -0.009 0.000 1.031 85 I CA 0.021 61.316 61.300 -0.008 0.000 1.293 85 I CB 0.476 38.471 38.000 -0.009 0.000 1.403 85 I HN 0.602 nan 8.210 nan 0.000 0.484 86 G N 5.778 114.575 108.800 -0.004 0.000 2.557 86 G HA2 0.382 4.354 3.960 0.019 0.000 0.302 86 G HA3 0.382 4.354 3.960 0.019 0.000 0.302 86 G C 0.866 175.764 174.900 -0.003 0.000 1.311 86 G CA -0.546 44.551 45.100 -0.005 0.000 1.030 86 G HN 0.569 nan 8.290 nan 0.000 0.509 87 R N 0.077 120.576 120.500 -0.003 0.000 2.152 87 R HA -0.132 4.219 4.340 0.019 0.000 0.232 87 R C 2.457 178.758 176.300 0.003 0.000 1.117 87 R CA 1.373 57.472 56.100 -0.002 0.000 0.981 87 R CB -0.162 30.138 30.300 -0.001 0.000 0.870 87 R HN 0.716 nan 8.270 nan 0.000 0.451 88 N N 1.308 120.013 118.700 0.007 0.000 2.137 88 N HA -0.211 4.541 4.740 0.019 0.000 0.190 88 N C 1.554 177.071 175.510 0.012 0.000 1.017 88 N CA 1.620 54.677 53.050 0.013 0.000 0.859 88 N CB -0.341 38.158 38.487 0.019 0.000 1.002 88 N HN 0.294 nan 8.380 nan 0.000 0.428 89 L N -0.280 120.948 121.223 0.009 0.000 2.408 89 L HA 0.217 4.569 4.340 0.019 0.000 0.215 89 L C 2.468 179.337 176.870 -0.002 0.000 1.081 89 L CA -0.003 54.842 54.840 0.008 0.000 0.840 89 L CB -0.151 41.914 42.059 0.010 0.000 1.002 89 L HN -0.001 nan 8.230 nan 0.000 0.468 90 L N 0.200 121.417 121.223 -0.009 0.000 2.079 90 L HA -0.193 4.159 4.340 0.019 0.000 0.210 90 L C 2.815 179.672 176.870 -0.021 0.000 1.081 90 L CA 1.924 56.751 54.840 -0.022 0.000 0.752 90 L CB -1.010 41.036 42.059 -0.021 0.000 0.896 90 L HN 0.448 nan 8.230 nan 0.000 0.433 91 T N -3.282 111.266 114.554 -0.009 0.000 2.746 91 T HA -0.240 4.121 4.350 0.019 0.000 0.267 91 T C 1.780 176.480 174.700 -0.000 0.000 1.039 91 T CA 1.038 63.135 62.100 -0.005 0.000 1.142 91 T CB -0.379 68.490 68.868 0.001 0.000 0.866 91 T HN 0.363 nan 8.240 nan 0.000 0.444 92 Q N 1.045 120.849 119.800 0.007 0.000 2.181 92 Q HA 0.004 4.356 4.340 0.019 0.000 0.205 92 Q C 2.338 178.355 176.000 0.029 0.000 0.980 92 Q CA 1.537 57.351 55.803 0.020 0.000 0.862 92 Q CB -0.529 28.224 28.738 0.025 0.000 0.905 92 Q HN 0.866 nan 8.270 nan 0.000 0.429 93 I N -4.498 116.073 120.570 0.002 0.000 3.875 93 I HA 0.372 4.554 4.170 0.019 0.000 0.329 93 I C 0.807 176.873 176.117 -0.085 0.000 1.295 93 I CA 0.489 61.772 61.300 -0.028 0.000 1.129 93 I CB 0.192 38.121 38.000 -0.119 0.000 1.008 93 I HN 0.144 nan 8.210 nan 0.000 0.413 94 G N 1.409 110.185 108.800 -0.040 0.000 2.137 94 G HA2 -0.292 3.680 3.960 0.019 0.000 0.237 94 G HA3 -0.292 3.680 3.960 0.019 0.000 0.237 94 G C 0.201 175.069 174.900 -0.054 0.000 1.002 94 G CA 0.033 45.114 45.100 -0.033 0.000 0.702 94 G HN 0.575 nan 8.290 nan 0.000 0.515 95 C N 2.268 121.529 119.300 -0.064 0.000 2.576 95 C HA 0.773 5.245 4.460 0.019 0.000 0.401 95 C C 1.205 176.175 174.990 -0.033 0.000 1.314 95 C CA 0.772 59.754 59.018 -0.059 0.000 1.855 95 C CB -0.554 27.148 27.740 -0.063 0.000 2.537 95 C HN 1.040 nan 8.230 nan 0.000 0.578 96 T N 4.677 119.215 114.554 -0.027 0.000 2.916 96 T HA 0.625 4.987 4.350 0.019 0.000 0.292 96 T C -0.762 173.937 174.700 -0.002 0.000 1.055 96 T CA -0.813 61.279 62.100 -0.014 0.000 1.009 96 T CB 1.027 69.884 68.868 -0.018 0.000 1.118 96 T HN 0.589 nan 8.240 nan 0.000 0.497 97 L N 1.914 123.146 121.223 0.016 0.000 2.312 97 L HA 0.558 4.909 4.340 0.019 0.000 0.281 97 L C -0.280 176.625 176.870 0.058 0.000 1.070 97 L CA -0.721 54.152 54.840 0.055 0.000 0.805 97 L CB 0.958 43.074 42.059 0.095 0.000 1.174 97 L HN 0.757 nan 8.230 nan 0.000 0.434 98 N N 3.178 121.932 118.700 0.091 0.000 2.454 98 N HA 0.686 5.438 4.740 0.019 0.000 0.291 98 N C -1.239 174.358 175.510 0.144 0.000 1.079 98 N CA -0.491 52.575 53.050 0.026 0.000 0.893 98 N CB 1.876 40.363 38.487 -0.000 0.000 1.512 98 N HN 0.431 nan 8.380 nan 0.000 0.497 99 F N 0.000 119.930 119.950 -0.033 0.000 2.286 99 F HA 0.000 4.538 4.527 0.018 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574