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 3ekp_1_D DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPI VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIVGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.724 31.700 0.041 0.000 0.726 2 Q N 0.880 120.697 119.800 0.028 0.000 2.290 2 Q HA 0.675 5.015 4.340 -0.001 0.000 0.259 2 Q C -1.157 174.865 176.000 0.035 0.000 0.941 2 Q CA -0.650 55.170 55.803 0.029 0.000 0.912 2 Q CB 0.963 29.722 28.738 0.035 0.000 1.244 2 Q HN 0.413 nan 8.270 nan 0.000 0.441 3 I N 4.168 124.756 120.570 0.030 0.000 2.382 3 I HA 0.249 4.418 4.170 -0.001 0.000 0.286 3 I C 0.344 176.485 176.117 0.040 0.000 1.002 3 I CA -0.712 60.609 61.300 0.035 0.000 1.135 3 I CB 1.843 39.855 38.000 0.019 0.000 1.288 3 I HN 0.742 nan 8.210 nan 0.000 0.448 4 T N 3.622 118.219 114.554 0.071 0.000 2.816 4 T HA 0.453 4.803 4.350 -0.001 0.000 0.282 4 T C 0.465 175.188 174.700 0.038 0.000 0.993 4 T CA -0.551 61.598 62.100 0.081 0.000 0.994 4 T CB 1.298 70.298 68.868 0.220 0.000 1.025 4 T HN 0.481 nan 8.240 nan 0.000 0.529 5 L N 0.108 121.289 121.223 -0.071 0.000 2.910 5 L HA 0.261 4.601 4.340 -0.001 0.000 0.252 5 L C 1.523 178.291 176.870 -0.169 0.000 1.195 5 L CA -0.569 54.195 54.840 -0.126 0.000 1.003 5 L CB -0.047 41.900 42.059 -0.186 0.000 1.328 5 L HN 0.723 nan 8.230 nan 0.000 0.540 6 W N 2.063 123.360 121.300 -0.004 0.000 2.425 6 W HA -0.073 4.586 4.660 -0.001 0.000 0.277 6 W C 1.277 177.793 176.519 -0.006 0.000 1.231 6 W CA 0.958 58.300 57.345 -0.006 0.000 1.248 6 W CB -0.025 29.433 29.460 -0.004 0.000 1.117 6 W HN 0.118 nan 8.180 nan 0.000 0.568 7 K N 0.598 121.096 120.400 0.163 0.000 2.306 7 K HA 0.550 4.869 4.320 -0.001 0.000 0.236 7 K C -0.021 176.606 176.600 0.044 0.000 1.013 7 K CA -0.851 55.493 56.287 0.095 0.000 0.857 7 K CB 0.461 33.014 32.500 0.088 0.000 1.214 7 K HN -0.042 nan 8.250 nan 0.000 0.449 8 R N 1.812 122.329 120.500 0.029 0.000 2.489 8 R HA 0.146 4.486 4.340 -0.001 0.000 0.287 8 R C -1.936 174.372 176.300 0.013 0.000 1.053 8 R CA -1.321 54.785 56.100 0.011 0.000 1.036 8 R CB 0.450 30.754 30.300 0.008 0.000 0.966 8 R HN 0.488 nan 8.270 nan 0.000 0.432 9 P HA 0.068 nan 4.420 nan 0.000 0.241 9 P C -0.601 176.702 177.300 0.004 0.000 1.760 9 P CA 0.357 63.460 63.100 0.004 0.000 1.081 9 P CB -0.069 31.628 31.700 -0.005 0.000 1.975 10 I N 2.445 123.020 120.570 0.009 0.000 2.359 10 I HA 0.282 4.451 4.170 -0.001 0.000 0.294 10 I C 0.746 176.870 176.117 0.011 0.000 0.987 10 I CA -0.844 60.461 61.300 0.008 0.000 1.225 10 I CB 1.843 39.849 38.000 0.009 0.000 1.366 10 I HN 0.045 nan 8.210 nan 0.000 0.466 11 V N 1.694 121.613 119.914 0.009 0.000 3.141 11 V HA 0.613 4.733 4.120 -0.001 0.000 0.312 11 V C -0.193 175.908 176.094 0.012 0.000 1.157 11 V CA -0.570 61.737 62.300 0.013 0.000 1.041 11 V CB 1.837 33.669 31.823 0.014 0.000 1.071 11 V HN 0.608 nan 8.190 nan 0.000 0.441 12 T N 4.194 118.757 114.554 0.016 0.000 2.806 12 T HA 0.661 5.010 4.350 -0.001 0.000 0.290 12 T C 0.016 174.726 174.700 0.016 0.000 0.966 12 T CA 0.045 62.153 62.100 0.013 0.000 1.060 12 T CB 0.472 69.348 68.868 0.013 0.000 0.927 12 T HN 0.918 nan 8.240 nan 0.000 0.485 13 I N 0.474 121.050 120.570 0.010 0.000 2.910 13 I HA 0.788 4.958 4.170 -0.001 0.000 0.310 13 I C -0.432 175.688 176.117 0.004 0.000 1.043 13 I CA -1.469 59.837 61.300 0.010 0.000 1.053 13 I CB 2.160 40.163 38.000 0.005 0.000 1.242 13 I HN 0.404 nan 8.210 nan 0.000 0.452 14 R N 4.426 124.928 120.500 0.005 0.000 2.513 14 R HA 0.777 5.116 4.340 -0.001 0.000 0.301 14 R C -1.836 174.460 176.300 -0.007 0.000 0.968 14 R CA -0.643 55.456 56.100 -0.002 0.000 0.872 14 R CB 1.898 32.198 30.300 0.001 0.000 1.177 14 R HN 0.916 nan 8.270 nan 0.000 0.444 15 I N 2.427 122.987 120.570 -0.016 0.000 2.775 15 I HA 0.330 4.499 4.170 -0.001 0.000 0.295 15 I C 0.340 176.435 176.117 -0.037 0.000 1.287 15 I CA -0.097 61.187 61.300 -0.026 0.000 1.029 15 I CB 2.127 40.106 38.000 -0.034 0.000 1.282 15 I HN 0.865 nan 8.210 nan 0.000 0.426 16 G N 4.719 113.494 108.800 -0.041 0.000 2.422 16 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.301 16 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.301 16 G C 1.071 175.953 174.900 -0.030 0.000 0.981 16 G CA 0.829 45.903 45.100 -0.043 0.000 0.994 16 G HN 2.134 nan 8.290 nan 0.000 0.514 17 G N -2.103 106.685 108.800 -0.021 0.000 2.184 17 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.264 17 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.264 17 G C 0.314 175.205 174.900 -0.015 0.000 0.975 17 G CA 1.140 46.231 45.100 -0.015 0.000 0.642 17 G HN 1.223 nan 8.290 nan 0.000 0.536 18 Q N -0.469 119.319 119.800 -0.020 0.000 2.274 18 Q HA 0.708 5.047 4.340 -0.001 0.000 0.260 18 Q C -0.563 175.428 176.000 -0.014 0.000 0.974 18 Q CA -1.115 54.677 55.803 -0.018 0.000 0.876 18 Q CB 2.040 30.764 28.738 -0.024 0.000 1.297 18 Q HN 0.103 nan 8.270 nan 0.000 0.446 19 L N 2.570 123.787 121.223 -0.010 0.000 2.290 19 L HA 0.368 4.708 4.340 -0.001 0.000 0.284 19 L C -0.279 176.586 176.870 -0.008 0.000 1.078 19 L CA 0.483 55.319 54.840 -0.007 0.000 0.815 19 L CB 0.561 42.617 42.059 -0.004 0.000 1.162 19 L HN 0.554 nan 8.230 nan 0.000 0.435 20 K N 2.256 122.652 120.400 -0.008 0.000 2.433 20 K HA 0.559 4.879 4.320 -0.001 0.000 0.252 20 K C -0.924 175.673 176.600 -0.004 0.000 1.015 20 K CA -0.863 55.419 56.287 -0.008 0.000 0.860 20 K CB 2.243 34.734 32.500 -0.014 0.000 1.359 20 K HN 0.441 nan 8.250 nan 0.000 0.452 21 E N 0.250 120.448 120.200 -0.003 0.000 2.222 21 E HA 0.687 5.036 4.350 -0.001 0.000 0.272 21 E C -1.229 175.370 176.600 -0.002 0.000 0.982 21 E CA -0.846 55.554 56.400 -0.001 0.000 0.842 21 E CB 1.941 31.642 29.700 0.001 0.000 1.144 21 E HN 0.569 nan 8.360 nan 0.000 0.397 22 A N 1.783 124.603 122.820 -0.001 0.000 2.610 22 A HA 0.510 4.830 4.320 -0.001 0.000 0.291 22 A C -1.963 175.620 177.584 -0.001 0.000 1.086 22 A CA -0.690 51.346 52.037 -0.002 0.000 0.677 22 A CB 1.133 20.131 19.000 -0.003 0.000 1.278 22 A HN 0.415 nan 8.150 nan 0.000 0.414 23 L N 1.185 122.406 121.223 -0.003 0.000 2.282 23 L HA 0.556 4.896 4.340 -0.001 0.000 0.288 23 L C -0.590 176.276 176.870 -0.006 0.000 1.033 23 L CA -0.354 54.483 54.840 -0.004 0.000 0.807 23 L CB 0.869 42.924 42.059 -0.005 0.000 1.209 23 L HN 0.590 nan 8.230 nan 0.000 0.423 24 L N 4.915 126.134 121.223 -0.007 0.000 2.456 24 L HA 0.215 4.554 4.340 -0.001 0.000 0.277 24 L C -0.326 176.537 176.870 -0.012 0.000 1.124 24 L CA 0.156 54.989 54.840 -0.011 0.000 0.880 24 L CB 0.076 42.126 42.059 -0.014 0.000 1.192 24 L HN 0.575 nan 8.230 nan 0.000 0.463 25 D N 2.051 122.445 120.400 -0.011 0.000 2.375 25 D HA 0.083 4.723 4.640 -0.001 0.000 0.259 25 D C 1.183 177.477 176.300 -0.009 0.000 1.235 25 D CA -0.381 53.613 54.000 -0.011 0.000 0.924 25 D CB 1.310 42.105 40.800 -0.008 0.000 1.143 25 D HN 0.583 nan 8.370 nan 0.000 0.529 26 T N -0.428 114.120 114.554 -0.010 0.000 2.977 26 T HA -0.010 4.340 4.350 -0.001 0.000 0.271 26 T C 1.619 176.316 174.700 -0.005 0.000 1.105 26 T CA 0.829 62.926 62.100 -0.006 0.000 1.116 26 T CB 0.043 68.909 68.868 -0.003 0.000 0.878 26 T HN 0.288 nan 8.240 nan 0.000 0.509 27 G N 0.379 109.174 108.800 -0.009 0.000 3.141 27 G HA2 0.534 4.493 3.960 -0.001 0.000 0.218 27 G HA3 0.534 4.493 3.960 -0.001 0.000 0.218 27 G C 0.338 175.236 174.900 -0.005 0.000 1.170 27 G CA -0.007 45.088 45.100 -0.009 0.000 0.769 27 G HN 0.809 nan 8.290 nan 0.000 0.546 28 A N 0.327 123.145 122.820 -0.002 0.000 2.287 28 A HA 0.541 4.860 4.320 -0.001 0.000 0.317 28 A C 0.640 178.229 177.584 0.008 0.000 1.220 28 A CA -0.491 51.548 52.037 0.003 0.000 0.835 28 A CB 0.974 19.976 19.000 0.003 0.000 1.180 28 A HN 0.019 nan 8.150 nan 0.000 0.500 29 D N 0.971 121.378 120.400 0.012 0.000 2.123 29 D HA -0.073 4.567 4.640 -0.001 0.000 0.196 29 D C -0.017 176.294 176.300 0.018 0.000 0.992 29 D CA 1.697 55.706 54.000 0.016 0.000 0.833 29 D CB 0.261 41.073 40.800 0.021 0.000 0.954 29 D HN 0.641 nan 8.370 nan 0.000 0.455 30 D N -0.792 119.620 120.400 0.020 0.000 2.419 30 D HA 0.239 4.878 4.640 -0.001 0.000 0.234 30 D C -0.383 175.930 176.300 0.022 0.000 1.014 30 D CA -0.351 53.664 54.000 0.025 0.000 0.919 30 D CB 1.624 42.443 40.800 0.033 0.000 1.366 30 D HN -0.262 nan 8.370 nan 0.000 0.490 31 T N 0.581 115.150 114.554 0.024 0.000 2.817 31 T HA 0.421 4.771 4.350 -0.001 0.000 0.293 31 T C -0.110 174.604 174.700 0.024 0.000 0.964 31 T CA -0.351 61.761 62.100 0.020 0.000 1.085 31 T CB 0.743 69.622 68.868 0.020 0.000 0.921 31 T HN 0.038 nan 8.240 nan 0.000 0.502 32 V N 5.600 125.523 119.914 0.015 0.000 2.482 32 V HA 0.460 4.579 4.120 -0.001 0.000 0.295 32 V C -0.436 175.660 176.094 0.003 0.000 1.026 32 V CA -0.824 61.484 62.300 0.014 0.000 0.856 32 V CB 1.436 33.267 31.823 0.013 0.000 1.001 32 V HN 0.717 nan 8.190 nan 0.000 0.424 33 L N 3.089 124.311 121.223 -0.003 0.000 2.334 33 L HA 0.590 4.930 4.340 -0.001 0.000 0.276 33 L C 0.534 177.391 176.870 -0.021 0.000 1.014 33 L CA -0.787 54.044 54.840 -0.016 0.000 0.815 33 L CB 1.985 44.027 42.059 -0.028 0.000 1.268 33 L HN 0.589 nan 8.230 nan 0.000 0.428 34 E N 0.895 121.081 120.200 -0.022 0.000 2.485 34 E HA -0.104 4.246 4.350 -0.001 0.000 0.266 34 E C -0.305 176.274 176.600 -0.036 0.000 1.090 34 E CA 0.056 56.441 56.400 -0.025 0.000 0.987 34 E CB 0.415 30.102 29.700 -0.021 0.000 0.974 34 E HN 0.358 nan 8.360 nan 0.000 0.455 35 E N 2.006 122.184 120.200 -0.037 0.000 2.529 35 E HA 0.014 4.363 4.350 -0.001 0.000 0.259 35 E C -0.566 176.002 176.600 -0.055 0.000 0.966 35 E CA 0.792 57.163 56.400 -0.049 0.000 0.937 35 E CB 0.157 29.832 29.700 -0.043 0.000 0.923 35 E HN 0.431 nan 8.360 nan 0.000 0.468 36 M N 1.448 121.003 119.600 -0.074 0.000 2.833 36 M HA 0.413 4.892 4.480 -0.001 0.000 0.270 36 M C -1.397 174.836 176.300 -0.112 0.000 1.209 36 M CA -0.827 54.423 55.300 -0.084 0.000 0.826 36 M CB 1.396 33.941 32.600 -0.091 0.000 1.657 36 M HN 0.184 nan 8.290 nan 0.000 0.492 37 N N 1.007 119.647 118.700 -0.100 0.000 2.444 37 N HA 0.670 5.410 4.740 -0.001 0.000 0.271 37 N C -1.543 173.858 175.510 -0.182 0.000 1.069 37 N CA -0.502 52.486 53.050 -0.104 0.000 0.965 37 N CB 1.314 39.772 38.487 -0.047 0.000 1.092 37 N HN 0.387 nan 8.380 nan 0.000 0.476 38 L N 2.972 124.018 121.223 -0.295 0.000 2.362 38 L HA 0.600 4.940 4.340 -0.001 0.000 0.271 38 L C -2.039 174.765 176.870 -0.109 0.000 1.002 38 L CA -1.966 52.644 54.840 -0.384 0.000 0.818 38 L CB 1.935 43.380 42.059 -1.023 0.000 1.298 38 L HN 0.368 nan 8.230 nan 0.000 0.420 39 P HA 0.436 nan 4.420 nan 0.000 0.274 39 P C 0.015 177.444 177.300 0.216 0.000 1.237 39 P CA 0.194 63.353 63.100 0.098 0.000 0.793 39 P CB 1.170 32.903 31.700 0.054 0.000 0.977 40 G N -1.132 107.796 108.800 0.213 0.000 2.660 40 G HA2 0.250 4.210 3.960 -0.001 0.000 0.247 40 G HA3 0.250 4.210 3.960 -0.001 0.000 0.247 40 G C -0.331 174.709 174.900 0.233 0.000 1.328 40 G CA -0.229 44.989 45.100 0.197 0.000 0.884 40 G HN 0.721 nan 8.290 nan 0.000 0.531 41 K N -0.160 120.310 120.400 0.116 0.000 2.202 41 K HA 0.664 4.983 4.320 -0.001 0.000 0.264 41 K C 0.370 176.951 176.600 -0.031 0.000 1.010 41 K CA 0.759 57.034 56.287 -0.021 0.000 0.940 41 K CB 0.562 33.016 32.500 -0.077 0.000 0.983 41 K HN 1.907 nan 8.250 nan 0.000 0.475 42 W N -1.842 119.293 121.300 -0.276 0.000 3.127 42 W HA 0.721 5.380 4.660 -0.000 0.000 0.330 42 W C -0.528 175.831 176.519 -0.266 0.000 1.187 42 W CA -0.889 56.167 57.345 -0.480 0.000 1.198 42 W CB 0.437 29.277 29.460 -1.033 0.000 1.408 42 W HN 0.844 nan 8.180 nan 0.000 0.529 43 K N 2.893 123.333 120.400 0.066 0.000 2.259 43 K HA 0.678 4.998 4.320 -0.001 0.000 0.252 43 K C -2.879 173.880 176.600 0.265 0.000 0.936 43 K CA -1.696 54.612 56.287 0.035 0.000 0.810 43 K CB 1.002 33.488 32.500 -0.023 0.000 1.143 43 K HN 0.377 nan 8.250 nan 0.000 0.427 44 P HA 0.249 nan 4.420 nan 0.000 0.271 44 P C -1.009 176.357 177.300 0.110 0.000 1.216 44 P CA -0.092 63.154 63.100 0.244 0.000 0.771 44 P CB 0.819 32.645 31.700 0.211 0.000 0.864 45 K N 2.694 123.144 120.400 0.083 0.000 2.477 45 K HA 0.535 4.854 4.320 -0.001 0.000 0.255 45 K C -0.904 175.721 176.600 0.042 0.000 0.952 45 K CA -0.860 55.457 56.287 0.051 0.000 0.826 45 K CB 1.738 34.269 32.500 0.052 0.000 1.331 45 K HN 0.408 nan 8.250 nan 0.000 0.437 46 M N 5.118 124.738 119.600 0.033 0.000 2.294 46 M HA 0.411 4.891 4.480 -0.001 0.000 0.335 46 M C -0.166 176.187 176.300 0.088 0.000 1.079 46 M CA -0.805 54.523 55.300 0.047 0.000 0.982 46 M CB 1.220 33.811 32.600 -0.015 0.000 1.651 46 M HN 0.567 nan 8.290 nan 0.000 0.437 47 I N 0.791 121.435 120.570 0.124 0.000 2.910 47 I HA 0.855 5.024 4.170 -0.001 0.000 0.310 47 I C -0.692 175.549 176.117 0.205 0.000 1.043 47 I CA -1.145 60.237 61.300 0.136 0.000 1.053 47 I CB 1.888 39.935 38.000 0.079 0.000 1.242 47 I HN 0.340 nan 8.210 nan 0.000 0.452 48 V N 1.504 121.501 119.914 0.138 0.000 2.513 48 V HA 0.923 5.042 4.120 -0.001 0.000 0.299 48 V C 0.433 176.511 176.094 -0.027 0.000 1.035 48 V CA -0.189 62.117 62.300 0.010 0.000 0.889 48 V CB 0.682 32.454 31.823 -0.085 0.000 0.988 48 V HN 1.102 nan 8.190 nan 0.000 0.440 49 G N 1.927 110.686 108.800 -0.068 0.000 3.022 49 G HA2 0.694 4.654 3.960 -0.001 0.000 0.284 49 G HA3 0.694 4.654 3.960 -0.001 0.000 0.284 49 G C -0.986 173.863 174.900 -0.085 0.000 1.375 49 G CA -1.127 43.939 45.100 -0.057 0.000 0.902 49 G HN 0.656 nan 8.290 nan 0.000 0.538 50 I N 1.438 121.971 120.570 -0.062 0.000 2.578 50 I HA 0.330 4.500 4.170 -0.001 0.000 0.286 50 I C 1.362 177.444 176.117 -0.060 0.000 1.126 50 I CA 1.958 63.221 61.300 -0.063 0.000 1.380 50 I CB 0.659 38.632 38.000 -0.046 0.000 1.408 50 I HN 0.990 nan 8.210 nan 0.000 0.532 51 G N 3.460 112.216 108.800 -0.074 0.000 2.255 51 G HA2 0.052 4.012 3.960 -0.001 0.000 0.196 51 G HA3 0.052 4.012 3.960 -0.001 0.000 0.196 51 G C 0.448 175.296 174.900 -0.087 0.000 0.998 51 G CA -0.323 44.739 45.100 -0.063 0.000 0.656 51 G HN 1.375 nan 8.290 nan 0.000 0.490 52 G N -0.883 107.825 108.800 -0.153 0.000 2.384 52 G HA2 0.294 4.253 3.960 -0.001 0.000 0.204 52 G HA3 0.294 4.253 3.960 -0.001 0.000 0.204 52 G C -0.271 174.464 174.900 -0.274 0.000 1.237 52 G CA -0.278 44.657 45.100 -0.275 0.000 1.060 52 G HN 1.041 nan 8.290 nan 0.000 0.514 53 F N 0.138 120.089 119.950 0.001 0.000 2.399 53 F HA 0.571 5.098 4.527 -0.000 0.000 0.342 53 F C 0.909 176.710 175.800 0.002 0.000 1.106 53 F CA -0.362 57.640 58.000 0.003 0.000 1.196 53 F CB 1.734 40.737 39.000 0.004 0.000 1.163 53 F HN 0.275 nan 8.300 nan 0.000 0.547 54 V N 1.953 121.993 119.914 0.211 0.000 2.709 54 V HA 0.586 4.705 4.120 -0.001 0.000 0.308 54 V C -0.196 175.953 176.094 0.092 0.000 1.062 54 V CA -1.255 61.113 62.300 0.113 0.000 0.901 54 V CB 1.486 33.347 31.823 0.064 0.000 1.003 54 V HN 0.713 nan 8.190 nan 0.000 0.425 55 K N 2.863 123.299 120.400 0.060 0.000 2.201 55 K HA 0.824 5.143 4.320 -0.001 0.000 0.278 55 K C -0.476 176.134 176.600 0.017 0.000 1.027 55 K CA -0.047 56.263 56.287 0.039 0.000 0.909 55 K CB 1.444 33.963 32.500 0.031 0.000 1.062 55 K HN 1.402 nan 8.250 nan 0.000 0.465 56 V N -1.485 118.437 119.914 0.014 0.000 3.160 56 V HA 0.716 4.836 4.120 -0.001 0.000 0.310 56 V C -0.564 175.510 176.094 -0.034 0.000 1.181 56 V CA -1.488 60.804 62.300 -0.014 0.000 1.047 56 V CB 2.030 33.861 31.823 0.012 0.000 1.068 56 V HN 0.834 nan 8.190 nan 0.000 0.441 57 R N 1.493 121.930 120.500 -0.106 0.000 2.312 57 R HA 0.495 4.835 4.340 -0.001 0.000 0.311 57 R C -0.661 175.628 176.300 -0.019 0.000 1.004 57 R CA -0.447 55.549 56.100 -0.174 0.000 0.902 57 R CB 1.727 31.655 30.300 -0.621 0.000 1.073 57 R HN 0.893 nan 8.270 nan 0.000 0.457 58 Q N 3.338 123.149 119.800 0.017 0.000 2.314 58 Q HA 0.222 4.562 4.340 -0.001 0.000 0.259 58 Q C -1.475 174.513 176.000 -0.020 0.000 0.951 58 Q CA -0.503 55.335 55.803 0.059 0.000 0.909 58 Q CB 0.758 29.536 28.738 0.066 0.000 1.236 58 Q HN 0.489 nan 8.270 nan 0.000 0.444 59 Y N 2.067 122.431 120.300 0.106 0.000 2.377 59 Y HA 0.373 4.922 4.550 -0.001 0.000 0.339 59 Y C -0.182 175.760 175.900 0.070 0.000 1.011 59 Y CA -0.855 57.311 58.100 0.109 0.000 1.093 59 Y CB 1.509 40.022 38.460 0.087 0.000 1.201 59 Y HN 0.571 nan 8.280 nan 0.000 0.455 60 D N 1.600 122.122 120.400 0.203 0.000 2.272 60 D HA 0.181 4.821 4.640 -0.001 0.000 0.247 60 D C -0.430 175.935 176.300 0.110 0.000 0.990 60 D CA -0.457 53.617 54.000 0.124 0.000 0.931 60 D CB 1.276 42.124 40.800 0.081 0.000 1.195 60 D HN 0.523 nan 8.370 nan 0.000 0.477 61 Q N 0.298 120.144 119.800 0.077 0.000 2.443 61 Q HA -0.174 4.166 4.340 -0.001 0.000 0.337 61 Q C -0.701 175.335 176.000 0.060 0.000 1.401 61 Q CA 0.550 56.388 55.803 0.059 0.000 0.943 61 Q CB -0.704 28.064 28.738 0.050 0.000 1.177 61 Q HN 0.369 nan 8.270 nan 0.000 0.394 62 I N 1.604 122.209 120.570 0.058 0.000 2.321 62 I HA 0.291 4.461 4.170 -0.001 0.000 0.291 62 I C -1.891 174.241 176.117 0.025 0.000 0.998 62 I CA -2.301 59.023 61.300 0.041 0.000 1.227 62 I CB 1.026 39.046 38.000 0.033 0.000 1.368 62 I HN -0.036 nan 8.210 nan 0.000 0.466 63 P HA 0.358 nan 4.420 nan 0.000 0.271 63 P C -0.515 176.789 177.300 0.007 0.000 1.216 63 P CA -0.013 63.095 63.100 0.014 0.000 0.776 63 P CB 1.152 32.858 31.700 0.011 0.000 0.881 64 I N 0.413 120.990 120.570 0.013 0.000 2.743 64 I HA 0.286 4.455 4.170 -0.001 0.000 0.292 64 I C -1.217 174.913 176.117 0.021 0.000 1.343 64 I CA -0.782 60.524 61.300 0.011 0.000 1.038 64 I CB 2.163 40.169 38.000 0.009 0.000 1.311 64 I HN 0.217 nan 8.210 nan 0.000 0.426 65 E N 7.299 127.511 120.200 0.021 0.000 2.166 65 E HA 0.581 4.931 4.350 -0.001 0.000 0.275 65 E C -1.485 175.140 176.600 0.041 0.000 0.941 65 E CA -0.714 55.707 56.400 0.035 0.000 0.784 65 E CB 1.688 31.403 29.700 0.025 0.000 1.115 65 E HN 0.506 nan 8.360 nan 0.000 0.399 66 I N 4.221 124.831 120.570 0.067 0.000 2.448 66 I HA 0.157 4.327 4.170 -0.001 0.000 0.281 66 I C -0.252 175.924 176.117 0.099 0.000 1.027 66 I CA -0.761 60.573 61.300 0.058 0.000 1.111 66 I CB 1.525 39.544 38.000 0.033 0.000 1.236 66 I HN 0.733 nan 8.210 nan 0.000 0.452 67 C N 5.811 125.159 119.300 0.080 0.000 4.028 67 C HA -0.181 4.279 4.460 -0.001 0.000 0.300 67 C C 1.621 176.728 174.990 0.195 0.000 1.399 67 C CA 0.900 59.979 59.018 0.102 0.000 2.051 67 C CB -2.216 25.569 27.740 0.075 0.000 1.318 67 C HN 1.348 nan 8.230 nan 0.000 0.696 68 G N 0.229 109.105 108.800 0.127 0.000 2.195 68 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.246 68 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.246 68 G C -0.334 174.539 174.900 -0.045 0.000 0.984 68 G CA 0.658 45.783 45.100 0.042 0.000 0.633 68 G HN 1.100 nan 8.290 nan 0.000 0.525 69 H N 0.909 119.981 119.070 0.004 0.000 2.511 69 H HA 0.561 5.116 4.556 -0.001 0.000 0.328 69 H C 0.218 175.549 175.328 0.004 0.000 1.044 69 H CA -0.480 55.570 56.048 0.004 0.000 1.212 69 H CB 1.041 30.806 29.762 0.005 0.000 1.428 69 H HN 0.174 nan 8.280 nan 0.000 0.483 70 K N 2.351 122.797 120.400 0.076 0.000 2.297 70 K HA 0.645 4.965 4.320 -0.001 0.000 0.286 70 K C -0.403 176.232 176.600 0.057 0.000 1.053 70 K CA -0.401 55.916 56.287 0.049 0.000 0.940 70 K CB 1.138 33.649 32.500 0.020 0.000 1.019 70 K HN 0.652 nan 8.250 nan 0.000 0.475 71 A N 3.657 126.505 122.820 0.046 0.000 2.527 71 A HA 0.774 5.093 4.320 -0.001 0.000 0.293 71 A C -1.054 176.547 177.584 0.030 0.000 1.117 71 A CA -0.868 51.192 52.037 0.039 0.000 0.723 71 A CB 1.115 20.139 19.000 0.040 0.000 1.313 71 A HN 0.664 nan 8.150 nan 0.000 0.411 72 I N 0.300 120.888 120.570 0.029 0.000 2.533 72 I HA 0.699 4.869 4.170 -0.001 0.000 0.290 72 I C 0.423 176.558 176.117 0.030 0.000 1.056 72 I CA -0.212 61.105 61.300 0.028 0.000 1.057 72 I CB 2.358 40.375 38.000 0.027 0.000 1.240 72 I HN 1.032 nan 8.210 nan 0.000 0.423 73 G N 2.945 111.766 108.800 0.035 0.000 2.428 73 G HA2 0.349 4.308 3.960 -0.001 0.000 0.304 73 G HA3 0.349 4.308 3.960 -0.001 0.000 0.304 73 G C -1.360 173.571 174.900 0.052 0.000 1.303 73 G CA -0.518 44.606 45.100 0.039 0.000 0.825 73 G HN 0.352 nan 8.290 nan 0.000 0.484 74 T N -0.017 114.571 114.554 0.056 0.000 2.897 74 T HA 0.540 4.890 4.350 -0.001 0.000 0.294 74 T C -0.346 174.401 174.700 0.078 0.000 1.004 74 T CA 0.034 62.180 62.100 0.077 0.000 1.106 74 T CB 1.337 70.246 68.868 0.068 0.000 0.949 74 T HN 0.605 nan 8.240 nan 0.000 0.520 75 V N 4.585 124.567 119.914 0.114 0.000 2.569 75 V HA 0.398 4.518 4.120 -0.001 0.000 0.301 75 V C -0.358 175.830 176.094 0.157 0.000 1.044 75 V CA -0.862 61.498 62.300 0.099 0.000 0.874 75 V CB 1.678 33.533 31.823 0.053 0.000 1.002 75 V HN 0.698 nan 8.190 nan 0.000 0.424 76 L N 5.055 126.340 121.223 0.104 0.000 2.334 76 L HA 0.724 5.064 4.340 -0.001 0.000 0.277 76 L C -0.616 176.298 176.870 0.073 0.000 1.075 76 L CA -0.735 54.166 54.840 0.102 0.000 0.804 76 L CB 1.697 43.793 42.059 0.063 0.000 1.174 76 L HN 0.331 nan 8.230 nan 0.000 0.438 77 V N 1.676 121.637 119.914 0.077 0.000 2.588 77 V HA 0.945 5.065 4.120 -0.001 0.000 0.304 77 V C 0.265 176.348 176.094 -0.019 0.000 1.042 77 V CA -0.256 62.056 62.300 0.021 0.000 0.877 77 V CB 1.506 33.344 31.823 0.025 0.000 0.996 77 V HN 1.036 nan 8.190 nan 0.000 0.425 78 G N 4.814 113.597 108.800 -0.028 0.000 2.325 78 G HA2 0.420 4.380 3.960 -0.001 0.000 0.295 78 G HA3 0.420 4.380 3.960 -0.001 0.000 0.295 78 G C -3.208 171.679 174.900 -0.023 0.000 1.274 78 G CA -0.507 44.573 45.100 -0.034 0.000 0.857 78 G HN 0.417 nan 8.290 nan 0.000 0.499 79 P HA 0.228 nan 4.420 nan 0.000 0.230 79 P C -0.015 177.281 177.300 -0.006 0.000 1.791 79 P CA 0.380 63.473 63.100 -0.012 0.000 1.020 79 P CB 0.106 31.801 31.700 -0.007 0.000 1.977 80 T N 1.991 116.541 114.554 -0.008 0.000 2.907 80 T HA 0.410 4.760 4.350 -0.001 0.000 0.284 80 T C -1.528 173.167 174.700 -0.008 0.000 1.004 80 T CA -2.153 59.944 62.100 -0.006 0.000 1.063 80 T CB 0.890 69.755 68.868 -0.005 0.000 0.992 80 T HN -0.010 nan 8.240 nan 0.000 0.483 81 P HA 0.327 nan 4.420 nan 0.000 0.237 81 P C -0.498 176.797 177.300 -0.007 0.000 1.178 81 P CA 0.109 63.204 63.100 -0.007 0.000 0.766 81 P CB 0.225 31.920 31.700 -0.008 0.000 0.876 82 A N -0.491 122.325 122.820 -0.007 0.000 2.566 82 A HA 0.459 4.779 4.320 -0.001 0.000 0.297 82 A C -1.013 176.566 177.584 -0.007 0.000 1.059 82 A CA -0.727 51.306 52.037 -0.007 0.000 0.691 82 A CB 0.720 19.716 19.000 -0.007 0.000 1.282 82 A HN -0.203 nan 8.150 nan 0.000 0.401 83 N N 1.787 120.482 118.700 -0.008 0.000 2.452 83 N HA 0.408 5.148 4.740 -0.001 0.000 0.266 83 N C -0.315 175.192 175.510 -0.005 0.000 1.175 83 N CA 0.389 53.434 53.050 -0.008 0.000 0.945 83 N CB 0.543 39.024 38.487 -0.009 0.000 1.063 83 N HN 0.724 nan 8.380 nan 0.000 0.472 84 I N -0.767 119.801 120.570 -0.004 0.000 2.545 84 I HA 0.497 4.666 4.170 -0.001 0.000 0.292 84 I C -0.820 175.297 176.117 -0.000 0.000 1.040 84 I CA -0.981 60.317 61.300 -0.002 0.000 1.068 84 I CB 1.857 39.856 38.000 -0.002 0.000 1.251 84 I HN 0.041 nan 8.210 nan 0.000 0.424 85 I N 5.243 125.812 120.570 -0.001 0.000 2.312 85 I HA 0.488 4.658 4.170 -0.001 0.000 0.290 85 I C 0.895 177.011 176.117 -0.000 0.000 1.008 85 I CA 0.070 61.370 61.300 -0.000 0.000 1.226 85 I CB 0.602 38.599 38.000 -0.003 0.000 1.371 85 I HN 0.889 nan 8.210 nan 0.000 0.468 86 G N 5.682 114.485 108.800 0.004 0.000 2.568 86 G HA2 0.403 4.363 3.960 -0.001 0.000 0.293 86 G HA3 0.403 4.363 3.960 -0.001 0.000 0.293 86 G C 0.816 175.718 174.900 0.004 0.000 1.347 86 G CA -0.537 44.566 45.100 0.005 0.000 1.039 86 G HN 0.564 nan 8.290 nan 0.000 0.523 87 R N 0.152 120.655 120.500 0.005 0.000 2.152 87 R HA -0.112 4.228 4.340 -0.001 0.000 0.232 87 R C 2.348 178.652 176.300 0.006 0.000 1.117 87 R CA 1.306 57.408 56.100 0.004 0.000 0.981 87 R CB -0.137 30.166 30.300 0.006 0.000 0.870 87 R HN 0.689 nan 8.270 nan 0.000 0.451 88 N N 1.174 119.881 118.700 0.011 0.000 2.223 88 N HA -0.188 4.552 4.740 -0.001 0.000 0.185 88 N C 1.525 177.043 175.510 0.013 0.000 1.016 88 N CA 1.408 54.467 53.050 0.015 0.000 0.863 88 N CB -0.155 38.345 38.487 0.022 0.000 0.983 88 N HN 0.294 nan 8.380 nan 0.000 0.429 89 L N -0.155 121.074 121.223 0.010 0.000 2.425 89 L HA 0.209 4.549 4.340 -0.001 0.000 0.215 89 L C 2.436 179.305 176.870 -0.003 0.000 1.065 89 L CA 0.001 54.846 54.840 0.008 0.000 0.842 89 L CB -0.124 41.941 42.059 0.010 0.000 1.033 89 L HN -0.019 nan 8.230 nan 0.000 0.474 90 L N 0.123 121.341 121.223 -0.008 0.000 2.042 90 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 90 L C 2.813 179.669 176.870 -0.023 0.000 1.076 90 L CA 2.068 56.895 54.840 -0.022 0.000 0.749 90 L CB -1.152 40.896 42.059 -0.019 0.000 0.893 90 L HN 0.442 nan 8.230 nan 0.000 0.432 91 T N -3.638 110.909 114.554 -0.011 0.000 2.803 91 T HA -0.220 4.130 4.350 -0.001 0.000 0.269 91 T C 1.846 176.543 174.700 -0.005 0.000 1.052 91 T CA 0.922 63.017 62.100 -0.008 0.000 1.136 91 T CB -0.245 68.623 68.868 0.000 0.000 0.864 91 T HN 0.252 nan 8.240 nan 0.000 0.467 92 Q N 1.294 121.094 119.800 -0.000 0.000 2.167 92 Q HA 0.110 4.450 4.340 -0.001 0.000 0.202 92 Q C 2.358 178.366 176.000 0.012 0.000 0.970 92 Q CA 1.168 56.978 55.803 0.011 0.000 0.855 92 Q CB -0.378 28.370 28.738 0.018 0.000 0.911 92 Q HN 0.915 nan 8.270 nan 0.000 0.438 93 I N -4.323 116.237 120.570 -0.017 0.000 3.904 93 I HA 0.401 4.570 4.170 -0.001 0.000 0.333 93 I C 0.665 176.723 176.117 -0.098 0.000 1.361 93 I CA 0.497 61.762 61.300 -0.057 0.000 1.116 93 I CB 0.019 37.929 38.000 -0.150 0.000 1.028 93 I HN 0.126 nan 8.210 nan 0.000 0.398 94 G N 1.546 110.318 108.800 -0.047 0.000 2.160 94 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.244 94 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.244 94 G C 0.154 175.022 174.900 -0.054 0.000 1.022 94 G CA 0.066 45.145 45.100 -0.036 0.000 0.741 94 G HN 0.576 nan 8.290 nan 0.000 0.508 95 C N 1.898 121.161 119.300 -0.061 0.000 2.514 95 C HA 0.823 5.283 4.460 -0.001 0.000 0.392 95 C C 1.164 176.136 174.990 -0.030 0.000 1.294 95 C CA 0.803 59.788 59.018 -0.056 0.000 1.957 95 C CB -0.280 27.424 27.740 -0.060 0.000 2.541 95 C HN 1.094 nan 8.230 nan 0.000 0.569 96 T N 4.333 118.872 114.554 -0.024 0.000 2.901 96 T HA 0.629 4.979 4.350 -0.001 0.000 0.293 96 T C -0.903 173.797 174.700 -0.001 0.000 1.084 96 T CA -0.799 61.293 62.100 -0.013 0.000 1.008 96 T CB 0.996 69.853 68.868 -0.019 0.000 1.170 96 T HN 0.580 nan 8.240 nan 0.000 0.509 97 L N 2.000 123.231 121.223 0.012 0.000 2.309 97 L HA 0.578 4.917 4.340 -0.001 0.000 0.282 97 L C -0.045 176.844 176.870 0.032 0.000 1.036 97 L CA -0.829 54.040 54.840 0.049 0.000 0.806 97 L CB 1.111 43.225 42.059 0.092 0.000 1.220 97 L HN 0.682 nan 8.230 nan 0.000 0.429 98 N N 3.972 122.712 118.700 0.066 0.000 2.310 98 N HA 0.622 5.362 4.740 -0.001 0.000 0.292 98 N C -1.247 174.342 175.510 0.132 0.000 1.049 98 N CA -0.303 52.748 53.050 0.002 0.000 0.849 98 N CB 2.760 41.244 38.487 -0.005 0.000 1.532 98 N HN 0.434 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.018 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