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 3ekt_1_C 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 0.000 177.294 177.300 -0.010 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.705 31.700 0.008 0.000 0.726 2 Q N 0.698 120.490 119.800 -0.015 0.000 2.307 2 Q HA 0.663 5.003 4.340 0.000 0.000 0.262 2 Q C -1.018 174.946 176.000 -0.061 0.000 0.961 2 Q CA -0.614 55.172 55.803 -0.028 0.000 0.882 2 Q CB 0.909 29.641 28.738 -0.010 0.000 1.264 2 Q HN 0.373 nan 8.270 nan 0.000 0.446 3 I N 4.289 124.810 120.570 -0.082 0.000 2.355 3 I HA 0.260 4.430 4.170 0.000 0.000 0.288 3 I C 0.421 176.428 176.117 -0.184 0.000 0.999 3 I CA -0.707 60.514 61.300 -0.132 0.000 1.163 3 I CB 1.695 39.629 38.000 -0.111 0.000 1.316 3 I HN 0.723 nan 8.210 nan 0.000 0.454 4 T N 3.633 117.991 114.554 -0.326 0.000 2.788 4 T HA 0.499 4.849 4.350 0.000 0.000 0.280 4 T C 0.501 174.925 174.700 -0.461 0.000 0.984 4 T CA -0.546 61.270 62.100 -0.473 0.000 0.972 4 T CB 1.491 69.734 68.868 -1.041 0.000 1.039 4 T HN 0.501 nan 8.240 nan 0.000 0.530 5 L N -0.450 120.558 121.223 -0.357 0.000 3.069 5 L HA 0.322 4.662 4.340 0.000 0.000 0.271 5 L C 1.294 178.133 176.870 -0.052 0.000 1.201 5 L CA -0.621 54.114 54.840 -0.175 0.000 1.015 5 L CB -0.057 41.962 42.059 -0.067 0.000 1.371 5 L HN 0.921 nan 8.230 nan 0.000 0.574 6 W N 0.455 121.745 121.300 -0.016 0.000 2.584 6 W HA 0.241 4.901 4.660 -0.000 0.000 0.264 6 W C 0.864 177.375 176.519 -0.014 0.000 1.264 6 W CA 0.466 57.801 57.345 -0.016 0.000 1.306 6 W CB -0.665 28.787 29.460 -0.013 0.000 1.110 6 W HN -0.093 nan 8.180 nan 0.000 0.606 7 K N 1.660 121.993 120.400 -0.112 0.000 2.306 7 K HA 0.605 4.925 4.320 0.000 0.000 0.236 7 K C -0.187 176.353 176.600 -0.101 0.000 1.013 7 K CA -1.362 54.892 56.287 -0.055 0.000 0.857 7 K CB 0.286 32.749 32.500 -0.060 0.000 1.214 7 K HN 0.162 nan 8.250 nan 0.000 0.449 8 R N 1.746 122.210 120.500 -0.061 0.000 2.570 8 R HA 0.128 4.468 4.340 0.000 0.000 0.277 8 R C -1.897 174.350 176.300 -0.089 0.000 1.039 8 R CA -1.209 54.854 56.100 -0.061 0.000 1.065 8 R CB 0.494 30.770 30.300 -0.039 0.000 0.964 8 R HN 0.500 nan 8.270 nan 0.000 0.428 9 P HA 0.073 nan 4.420 nan 0.000 0.237 9 P C -0.583 176.675 177.300 -0.070 0.000 1.788 9 P CA 0.119 63.161 63.100 -0.097 0.000 1.061 9 P CB 0.082 31.727 31.700 -0.092 0.000 1.967 10 I N 3.201 123.733 120.570 -0.065 0.000 2.371 10 I HA 0.191 4.361 4.170 0.000 0.000 0.290 10 I C 1.093 177.183 176.117 -0.044 0.000 1.028 10 I CA -0.619 60.653 61.300 -0.047 0.000 1.345 10 I CB 1.367 39.344 38.000 -0.039 0.000 1.407 10 I HN 0.043 nan 8.210 nan 0.000 0.501 11 V N 3.175 123.068 119.914 -0.035 0.000 3.155 11 V HA 0.669 4.789 4.120 0.000 0.000 0.313 11 V C 0.007 176.090 176.094 -0.018 0.000 1.162 11 V CA -0.674 61.609 62.300 -0.028 0.000 1.048 11 V CB 1.821 33.628 31.823 -0.027 0.000 1.092 11 V HN 0.678 nan 8.190 nan 0.000 0.447 12 T N 3.609 118.156 114.554 -0.011 0.000 2.771 12 T HA 0.678 5.028 4.350 0.000 0.000 0.291 12 T C -0.019 174.680 174.700 -0.002 0.000 0.954 12 T CA 0.088 62.184 62.100 -0.007 0.000 1.045 12 T CB 0.378 69.243 68.868 -0.004 0.000 0.917 12 T HN 0.892 nan 8.240 nan 0.000 0.484 13 I N 0.351 120.918 120.570 -0.005 0.000 2.910 13 I HA 0.788 4.958 4.170 0.000 0.000 0.310 13 I C -0.341 175.773 176.117 -0.005 0.000 1.043 13 I CA -1.480 59.819 61.300 -0.002 0.000 1.053 13 I CB 2.080 40.077 38.000 -0.006 0.000 1.242 13 I HN 0.384 nan 8.210 nan 0.000 0.452 14 R N 4.174 124.672 120.500 -0.003 0.000 2.513 14 R HA 0.783 5.123 4.340 0.000 0.000 0.301 14 R C -1.867 174.426 176.300 -0.012 0.000 0.968 14 R CA -0.663 55.433 56.100 -0.008 0.000 0.872 14 R CB 1.907 32.204 30.300 -0.005 0.000 1.177 14 R HN 0.928 nan 8.270 nan 0.000 0.444 15 I N 2.591 123.149 120.570 -0.021 0.000 2.722 15 I HA 0.361 4.531 4.170 0.000 0.000 0.292 15 I C 0.311 176.405 176.117 -0.038 0.000 1.267 15 I CA 0.049 61.331 61.300 -0.030 0.000 1.036 15 I CB 2.108 40.085 38.000 -0.038 0.000 1.281 15 I HN 0.867 nan 8.210 nan 0.000 0.423 16 G N 4.669 113.445 108.800 -0.041 0.000 2.341 16 G HA2 -0.086 3.874 3.960 0.000 0.000 0.292 16 G HA3 -0.086 3.874 3.960 0.000 0.000 0.292 16 G C 1.041 175.922 174.900 -0.032 0.000 1.021 16 G CA 0.614 45.688 45.100 -0.043 0.000 0.905 16 G HN 2.205 nan 8.290 nan 0.000 0.508 17 G N -2.152 106.634 108.800 -0.023 0.000 2.148 17 G HA2 -0.218 3.742 3.960 0.000 0.000 0.254 17 G HA3 -0.218 3.742 3.960 0.000 0.000 0.254 17 G C 0.134 175.023 174.900 -0.018 0.000 0.981 17 G CA 1.172 46.261 45.100 -0.018 0.000 0.670 17 G HN 1.218 nan 8.290 nan 0.000 0.528 18 Q N -0.981 118.806 119.800 -0.021 0.000 2.413 18 Q HA 0.718 5.058 4.340 0.000 0.000 0.276 18 Q C -0.194 175.795 176.000 -0.018 0.000 1.099 18 Q CA -0.933 54.858 55.803 -0.020 0.000 0.814 18 Q CB 2.111 30.834 28.738 -0.024 0.000 1.379 18 Q HN 0.260 nan 8.270 nan 0.000 0.436 19 L N 1.916 123.130 121.223 -0.015 0.000 2.289 19 L HA 0.542 4.882 4.340 0.000 0.000 0.285 19 L C -0.318 176.543 176.870 -0.015 0.000 1.049 19 L CA -0.342 54.490 54.840 -0.013 0.000 0.804 19 L CB 0.932 42.984 42.059 -0.010 0.000 1.195 19 L HN 0.440 nan 8.230 nan 0.000 0.428 20 K N 2.026 122.417 120.400 -0.015 0.000 2.433 20 K HA 0.530 4.850 4.320 0.000 0.000 0.252 20 K C -1.152 175.439 176.600 -0.015 0.000 1.015 20 K CA -0.934 55.343 56.287 -0.017 0.000 0.860 20 K CB 2.408 34.896 32.500 -0.021 0.000 1.359 20 K HN 0.440 nan 8.250 nan 0.000 0.452 21 E N 0.442 120.632 120.200 -0.016 0.000 2.204 21 E HA 0.598 4.948 4.350 0.000 0.000 0.276 21 E C -1.213 175.376 176.600 -0.018 0.000 0.974 21 E CA -0.787 55.603 56.400 -0.017 0.000 0.815 21 E CB 1.906 31.596 29.700 -0.017 0.000 1.119 21 E HN 0.561 nan 8.360 nan 0.000 0.393 22 A N 2.394 125.202 122.820 -0.020 0.000 2.572 22 A HA 0.486 4.806 4.320 0.000 0.000 0.295 22 A C -1.674 175.895 177.584 -0.025 0.000 1.072 22 A CA -0.731 51.293 52.037 -0.021 0.000 0.691 22 A CB 1.185 20.174 19.000 -0.019 0.000 1.291 22 A HN 0.465 nan 8.150 nan 0.000 0.404 23 L N 1.697 122.905 121.223 -0.025 0.000 2.281 23 L HA 0.469 4.809 4.340 0.000 0.000 0.285 23 L C -0.503 176.349 176.870 -0.030 0.000 1.074 23 L CA -0.185 54.637 54.840 -0.030 0.000 0.817 23 L CB 0.417 42.460 42.059 -0.027 0.000 1.168 23 L HN 0.579 nan 8.230 nan 0.000 0.434 24 L N 5.155 126.356 121.223 -0.037 0.000 2.456 24 L HA 0.206 4.546 4.340 0.000 0.000 0.277 24 L C -0.308 176.541 176.870 -0.034 0.000 1.124 24 L CA 0.106 54.924 54.840 -0.038 0.000 0.880 24 L CB 0.140 42.170 42.059 -0.048 0.000 1.192 24 L HN 0.593 nan 8.230 nan 0.000 0.463 25 D N 2.085 122.469 120.400 -0.027 0.000 2.420 25 D HA 0.104 4.744 4.640 0.000 0.000 0.255 25 D C 1.132 177.422 176.300 -0.018 0.000 1.185 25 D CA -0.390 53.596 54.000 -0.023 0.000 0.904 25 D CB 1.421 42.210 40.800 -0.019 0.000 1.102 25 D HN 0.566 nan 8.370 nan 0.000 0.534 26 T N -0.330 114.214 114.554 -0.017 0.000 3.072 26 T HA 0.043 4.393 4.350 0.000 0.000 0.266 26 T C 1.629 176.325 174.700 -0.007 0.000 1.127 26 T CA 0.618 62.713 62.100 -0.010 0.000 1.107 26 T CB 0.133 68.998 68.868 -0.005 0.000 0.910 26 T HN 0.293 nan 8.240 nan 0.000 0.513 27 G N 0.494 109.287 108.800 -0.011 0.000 3.042 27 G HA2 0.517 4.477 3.960 0.000 0.000 0.212 27 G HA3 0.517 4.477 3.960 0.000 0.000 0.212 27 G C 0.405 175.299 174.900 -0.010 0.000 1.166 27 G CA 0.006 45.100 45.100 -0.011 0.000 0.767 27 G HN 0.790 nan 8.290 nan 0.000 0.546 28 A N 0.455 123.270 122.820 -0.008 0.000 2.271 28 A HA 0.536 4.856 4.320 0.000 0.000 0.317 28 A C 0.655 178.240 177.584 0.001 0.000 1.245 28 A CA -0.493 51.541 52.037 -0.005 0.000 0.857 28 A CB 0.900 19.897 19.000 -0.006 0.000 1.175 28 A HN 0.034 nan 8.150 nan 0.000 0.512 29 D N 0.970 121.373 120.400 0.005 0.000 2.144 29 D HA -0.052 4.588 4.640 0.000 0.000 0.199 29 D C -0.097 176.210 176.300 0.012 0.000 0.984 29 D CA 1.611 55.617 54.000 0.010 0.000 0.834 29 D CB 0.236 41.045 40.800 0.015 0.000 0.955 29 D HN 0.632 nan 8.370 nan 0.000 0.465 30 D N -0.751 119.657 120.400 0.014 0.000 2.490 30 D HA 0.234 4.874 4.640 0.000 0.000 0.232 30 D C -0.411 175.899 176.300 0.016 0.000 1.053 30 D CA -0.407 53.605 54.000 0.020 0.000 0.914 30 D CB 1.453 42.270 40.800 0.028 0.000 1.431 30 D HN -0.296 nan 8.370 nan 0.000 0.483 31 T N 0.617 115.183 114.554 0.020 0.000 2.780 31 T HA 0.420 4.770 4.350 0.000 0.000 0.294 31 T C -0.054 174.659 174.700 0.022 0.000 0.949 31 T CA -0.378 61.732 62.100 0.016 0.000 1.074 31 T CB 0.614 69.492 68.868 0.017 0.000 0.910 31 T HN 0.048 nan 8.240 nan 0.000 0.501 32 V N 5.688 125.610 119.914 0.013 0.000 2.531 32 V HA 0.500 4.620 4.120 0.000 0.000 0.301 32 V C -0.281 175.814 176.094 0.003 0.000 1.034 32 V CA -0.896 61.413 62.300 0.013 0.000 0.865 32 V CB 1.516 33.345 31.823 0.010 0.000 0.995 32 V HN 0.722 nan 8.190 nan 0.000 0.424 33 L N 3.056 124.280 121.223 0.001 0.000 2.334 33 L HA 0.589 4.929 4.340 0.000 0.000 0.273 33 L C 0.481 177.340 176.870 -0.018 0.000 1.013 33 L CA -0.746 54.086 54.840 -0.013 0.000 0.816 33 L CB 2.011 44.056 42.059 -0.023 0.000 1.278 33 L HN 0.608 nan 8.230 nan 0.000 0.431 34 E N 0.750 120.937 120.200 -0.022 0.000 2.442 34 E HA -0.047 4.303 4.350 0.000 0.000 0.260 34 E C -0.354 176.226 176.600 -0.033 0.000 1.148 34 E CA -0.232 56.154 56.400 -0.024 0.000 0.976 34 E CB 0.456 30.142 29.700 -0.023 0.000 0.967 34 E HN 0.341 nan 8.360 nan 0.000 0.454 35 E N 1.816 121.995 120.200 -0.035 0.000 2.652 35 E HA -0.043 4.307 4.350 0.000 0.000 0.255 35 E C -0.592 175.977 176.600 -0.052 0.000 0.952 35 E CA 0.920 57.293 56.400 -0.045 0.000 0.947 35 E CB 0.038 29.714 29.700 -0.041 0.000 0.912 35 E HN 0.435 nan 8.360 nan 0.000 0.489 36 M N 1.452 121.010 119.600 -0.070 0.000 2.833 36 M HA 0.424 4.904 4.480 0.000 0.000 0.270 36 M C -1.403 174.829 176.300 -0.114 0.000 1.209 36 M CA -0.900 54.351 55.300 -0.082 0.000 0.826 36 M CB 1.400 33.947 32.600 -0.087 0.000 1.657 36 M HN 0.137 nan 8.290 nan 0.000 0.492 37 N N 0.838 119.472 118.700 -0.111 0.000 2.455 37 N HA 0.733 5.473 4.740 0.000 0.000 0.280 37 N C -1.532 173.851 175.510 -0.212 0.000 1.055 37 N CA -0.461 52.513 53.050 -0.127 0.000 0.961 37 N CB 1.461 39.907 38.487 -0.069 0.000 1.121 37 N HN 0.422 nan 8.380 nan 0.000 0.476 38 L N 2.253 123.264 121.223 -0.352 0.000 2.354 38 L HA 0.654 4.994 4.340 0.000 0.000 0.264 38 L C -2.229 174.513 176.870 -0.213 0.000 1.008 38 L CA -2.008 52.567 54.840 -0.441 0.000 0.819 38 L CB 1.914 43.387 42.059 -0.976 0.000 1.339 38 L HN 0.369 nan 8.230 nan 0.000 0.420 39 P HA 0.534 nan 4.420 nan 0.000 0.284 39 P C 0.004 177.406 177.300 0.171 0.000 1.253 39 P CA 0.065 63.195 63.100 0.050 0.000 0.800 39 P CB 1.440 33.155 31.700 0.025 0.000 0.961 40 G N -0.295 108.635 108.800 0.216 0.000 2.545 40 G HA2 0.224 4.185 3.960 0.000 0.000 0.216 40 G HA3 0.224 4.185 3.960 0.000 0.000 0.216 40 G C -0.412 174.672 174.900 0.306 0.000 1.314 40 G CA -0.270 44.960 45.100 0.216 0.000 0.906 40 G HN 0.706 nan 8.290 nan 0.000 0.563 41 K N -0.013 120.501 120.400 0.191 0.000 2.185 41 K HA 0.672 4.992 4.320 0.000 0.000 0.271 41 K C 0.179 176.827 176.600 0.079 0.000 1.013 41 K CA 0.589 56.911 56.287 0.059 0.000 0.943 41 K CB 0.649 33.133 32.500 -0.026 0.000 0.998 41 K HN 1.863 nan 8.250 nan 0.000 0.468 42 W N -1.461 119.718 121.300 -0.202 0.000 3.138 42 W HA 0.698 5.358 4.660 0.000 0.000 0.331 42 W C -0.512 175.860 176.519 -0.246 0.000 1.166 42 W CA -1.094 56.001 57.345 -0.417 0.000 1.212 42 W CB 0.357 29.251 29.460 -0.943 0.000 1.399 42 W HN 0.810 nan 8.180 nan 0.000 0.514 43 K N 3.695 124.106 120.400 0.019 0.000 2.159 43 K HA 0.604 4.924 4.320 0.000 0.000 0.266 43 K C -2.686 174.039 176.600 0.210 0.000 0.975 43 K CA -1.699 54.585 56.287 -0.005 0.000 0.865 43 K CB 0.594 33.078 32.500 -0.027 0.000 1.087 43 K HN 0.366 nan 8.250 nan 0.000 0.446 44 P HA 0.347 nan 4.420 nan 0.000 0.268 44 P C -0.419 176.949 177.300 0.114 0.000 1.205 44 P CA 0.011 63.261 63.100 0.250 0.000 0.771 44 P CB 0.957 32.787 31.700 0.217 0.000 0.858 45 K N 1.940 122.396 120.400 0.093 0.000 2.480 45 K HA 0.729 5.049 4.320 0.000 0.000 0.258 45 K C -1.071 175.567 176.600 0.064 0.000 0.990 45 K CA -0.899 55.426 56.287 0.064 0.000 0.857 45 K CB 1.659 34.194 32.500 0.058 0.000 1.384 45 K HN 0.489 nan 8.250 nan 0.000 0.446 46 M N 1.751 121.389 119.600 0.064 0.000 2.364 46 M HA 0.711 5.191 4.480 0.000 0.000 0.334 46 M C -0.525 175.853 176.300 0.131 0.000 1.107 46 M CA -1.304 54.053 55.300 0.094 0.000 0.988 46 M CB 1.199 33.838 32.600 0.064 0.000 1.673 46 M HN 0.733 nan 8.290 nan 0.000 0.441 47 I N 0.638 121.300 120.570 0.153 0.000 2.957 47 I HA 0.859 5.029 4.170 0.000 0.000 0.310 47 I C -1.406 174.801 176.117 0.151 0.000 1.063 47 I CA -1.211 60.171 61.300 0.135 0.000 1.033 47 I CB 2.084 40.124 38.000 0.068 0.000 1.230 47 I HN 0.409 nan 8.210 nan 0.000 0.447 48 V N 2.829 122.760 119.914 0.028 0.000 2.495 48 V HA 0.882 5.002 4.120 0.000 0.000 0.298 48 V C 0.187 176.182 176.094 -0.165 0.000 1.031 48 V CA 0.163 62.330 62.300 -0.222 0.000 0.871 48 V CB 1.307 32.863 31.823 -0.445 0.000 0.988 48 V HN 1.082 nan 8.190 nan 0.000 0.432 49 G N 4.712 113.403 108.800 -0.182 0.000 3.013 49 G HA2 0.574 4.534 3.960 0.000 0.000 0.278 49 G HA3 0.574 4.534 3.960 0.000 0.000 0.278 49 G C -0.571 174.246 174.900 -0.138 0.000 1.353 49 G CA -1.087 43.941 45.100 -0.121 0.000 1.043 49 G HN 0.737 nan 8.290 nan 0.000 0.523 50 I N 1.074 121.589 120.570 -0.091 0.000 2.668 50 I HA 0.245 4.415 4.170 0.000 0.000 0.285 50 I C 1.464 177.536 176.117 -0.076 0.000 1.168 50 I CA 2.061 63.314 61.300 -0.079 0.000 1.424 50 I CB 0.704 38.672 38.000 -0.053 0.000 1.377 50 I HN 0.980 nan 8.210 nan 0.000 0.560 51 G N 3.590 112.342 108.800 -0.080 0.000 2.176 51 G HA2 -0.007 3.954 3.960 0.000 0.000 0.232 51 G HA3 -0.007 3.954 3.960 0.000 0.000 0.232 51 G C 0.485 175.339 174.900 -0.078 0.000 0.986 51 G CA -0.239 44.825 45.100 -0.061 0.000 0.643 51 G HN 1.523 nan 8.290 nan 0.000 0.522 52 G N -1.303 107.402 108.800 -0.158 0.000 2.447 52 G HA2 0.286 4.246 3.960 0.000 0.000 0.220 52 G HA3 0.286 4.246 3.960 0.000 0.000 0.220 52 G C -0.302 174.437 174.900 -0.267 0.000 1.261 52 G CA -0.248 44.710 45.100 -0.236 0.000 1.000 52 G HN 1.121 nan 8.290 nan 0.000 0.515 53 F N 0.361 120.313 119.950 0.003 0.000 2.384 53 F HA 0.598 5.125 4.527 -0.000 0.000 0.338 53 F C 1.057 176.859 175.800 0.004 0.000 1.103 53 F CA 0.295 58.297 58.000 0.004 0.000 1.157 53 F CB 1.888 40.891 39.000 0.006 0.000 1.167 53 F HN 0.717 nan 8.300 nan 0.000 0.529 54 V N -0.270 119.756 119.914 0.187 0.000 2.789 54 V HA 0.878 4.998 4.120 0.000 0.000 0.311 54 V C -0.721 175.432 176.094 0.098 0.000 1.073 54 V CA -0.966 61.400 62.300 0.109 0.000 0.921 54 V CB 1.073 32.928 31.823 0.054 0.000 1.009 54 V HN 0.832 nan 8.190 nan 0.000 0.426 55 K N 3.572 124.013 120.400 0.068 0.000 2.234 55 K HA 0.827 5.147 4.320 0.000 0.000 0.282 55 K C -0.196 176.422 176.600 0.030 0.000 1.039 55 K CA 0.163 56.482 56.287 0.054 0.000 0.928 55 K CB 1.071 33.599 32.500 0.047 0.000 1.039 55 K HN 2.218 nan 8.250 nan 0.000 0.470 56 V N -1.480 118.451 119.914 0.029 0.000 3.141 56 V HA 0.738 4.858 4.120 0.000 0.000 0.312 56 V C -0.537 175.544 176.094 -0.021 0.000 1.157 56 V CA -1.460 60.839 62.300 -0.003 0.000 1.041 56 V CB 2.057 33.890 31.823 0.016 0.000 1.071 56 V HN 0.826 nan 8.190 nan 0.000 0.441 57 R N 1.534 121.972 120.500 -0.104 0.000 2.295 57 R HA 0.473 4.813 4.340 0.000 0.000 0.324 57 R C -0.701 175.540 176.300 -0.099 0.000 0.968 57 R CA -0.428 55.553 56.100 -0.198 0.000 0.837 57 R CB 1.772 31.640 30.300 -0.720 0.000 1.133 57 R HN 0.887 nan 8.270 nan 0.000 0.450 58 Q N 3.527 123.307 119.800 -0.034 0.000 2.303 58 Q HA 0.191 4.531 4.340 0.000 0.000 0.257 58 Q C -1.413 174.535 176.000 -0.087 0.000 0.941 58 Q CA -0.426 55.380 55.803 0.005 0.000 0.931 58 Q CB 0.712 29.477 28.738 0.045 0.000 1.215 58 Q HN 0.518 nan 8.270 nan 0.000 0.437 59 Y N 2.642 123.006 120.300 0.107 0.000 2.328 59 Y HA 0.282 4.832 4.550 -0.000 0.000 0.337 59 Y C -0.255 175.688 175.900 0.072 0.000 0.966 59 Y CA -0.849 57.316 58.100 0.109 0.000 1.136 59 Y CB 1.383 39.889 38.460 0.077 0.000 1.170 59 Y HN 0.592 nan 8.280 nan 0.000 0.470 60 D N 1.720 122.236 120.400 0.193 0.000 2.253 60 D HA 0.366 5.006 4.640 0.000 0.000 0.249 60 D C 0.426 176.795 176.300 0.115 0.000 1.049 60 D CA 0.463 54.536 54.000 0.123 0.000 0.929 60 D CB 1.211 42.059 40.800 0.079 0.000 1.176 60 D HN 0.702 nan 8.370 nan 0.000 0.437 61 Q N 0.347 120.195 119.800 0.080 0.000 2.478 61 Q HA -0.164 4.176 4.340 0.000 0.000 0.286 61 Q C -0.390 175.646 176.000 0.060 0.000 1.299 61 Q CA 0.667 56.506 55.803 0.061 0.000 0.826 61 Q CB -2.535 26.236 28.738 0.055 0.000 1.199 61 Q HN 0.394 nan 8.270 nan 0.000 0.451 62 I N 0.577 121.183 120.570 0.060 0.000 2.325 62 I HA 0.368 4.538 4.170 0.000 0.000 0.291 62 I C -2.177 173.953 176.117 0.022 0.000 1.019 62 I CA -2.674 58.649 61.300 0.037 0.000 1.302 62 I CB 1.216 39.234 38.000 0.031 0.000 1.401 62 I HN 0.143 nan 8.210 nan 0.000 0.485 63 P HA 0.337 nan 4.420 nan 0.000 0.267 63 P C -0.412 176.890 177.300 0.003 0.000 1.209 63 P CA 0.133 63.238 63.100 0.009 0.000 0.763 63 P CB 0.939 32.642 31.700 0.005 0.000 0.816 64 I N 1.259 121.834 120.570 0.008 0.000 2.913 64 I HA 0.405 4.575 4.170 0.000 0.000 0.302 64 I C -1.196 174.931 176.117 0.015 0.000 1.246 64 I CA -0.919 60.385 61.300 0.006 0.000 1.010 64 I CB 2.508 40.512 38.000 0.006 0.000 1.259 64 I HN 0.193 nan 8.210 nan 0.000 0.434 65 E N 6.240 126.449 120.200 0.015 0.000 2.234 65 E HA 0.564 4.914 4.350 0.000 0.000 0.266 65 E C -1.686 174.934 176.600 0.033 0.000 0.877 65 E CA -0.700 55.717 56.400 0.028 0.000 0.758 65 E CB 2.017 31.728 29.700 0.018 0.000 1.170 65 E HN 0.493 nan 8.360 nan 0.000 0.415 66 I N 4.057 124.663 120.570 0.058 0.000 2.420 66 I HA 0.197 4.367 4.170 0.000 0.000 0.282 66 I C -0.117 176.053 176.117 0.088 0.000 1.019 66 I CA -0.450 60.877 61.300 0.046 0.000 1.130 66 I CB 1.543 39.553 38.000 0.017 0.000 1.262 66 I HN 0.765 nan 8.210 nan 0.000 0.454 67 C N 5.657 124.996 119.300 0.065 0.000 4.268 67 C HA -0.182 4.278 4.460 0.000 0.000 0.299 67 C C 1.622 176.708 174.990 0.160 0.000 1.429 67 C CA 0.861 59.933 59.018 0.090 0.000 2.018 67 C CB -2.208 25.575 27.740 0.072 0.000 1.277 67 C HN 1.352 nan 8.230 nan 0.000 0.767 68 G N -0.919 107.938 108.800 0.095 0.000 2.176 68 G HA2 -0.216 3.744 3.960 0.000 0.000 0.253 68 G HA3 -0.216 3.744 3.960 0.000 0.000 0.253 68 G C -0.097 174.773 174.900 -0.048 0.000 0.979 68 G CA 0.507 45.618 45.100 0.018 0.000 0.641 68 G HN 0.961 nan 8.290 nan 0.000 0.530 69 H N 1.312 120.378 119.070 -0.007 0.000 2.652 69 H HA 0.353 4.909 4.556 0.000 0.000 0.298 69 H C 0.265 175.591 175.328 -0.004 0.000 1.076 69 H CA -0.166 55.879 56.048 -0.005 0.000 1.360 69 H CB 0.824 30.583 29.762 -0.005 0.000 1.421 69 H HN 0.256 nan 8.280 nan 0.000 0.464 70 K N 1.986 122.422 120.400 0.059 0.000 2.174 70 K HA 0.608 4.928 4.320 0.000 0.000 0.275 70 K C -0.399 176.229 176.600 0.047 0.000 1.015 70 K CA -0.430 55.880 56.287 0.038 0.000 0.933 70 K CB 1.432 33.938 32.500 0.010 0.000 1.025 70 K HN 0.636 nan 8.250 nan 0.000 0.463 71 A N 2.726 125.568 122.820 0.037 0.000 2.602 71 A HA 0.697 5.017 4.320 0.000 0.000 0.290 71 A C -1.492 176.107 177.584 0.025 0.000 1.114 71 A CA -0.776 51.281 52.037 0.033 0.000 0.683 71 A CB 1.065 20.086 19.000 0.036 0.000 1.281 71 A HN 0.628 nan 8.150 nan 0.000 0.416 72 I N 0.233 120.818 120.570 0.025 0.000 2.498 72 I HA 0.668 4.838 4.170 0.000 0.000 0.290 72 I C 0.463 176.598 176.117 0.030 0.000 1.032 72 I CA -0.092 61.223 61.300 0.026 0.000 1.073 72 I CB 2.362 40.377 38.000 0.025 0.000 1.251 72 I HN 1.034 nan 8.210 nan 0.000 0.426 73 G N 2.990 111.811 108.800 0.035 0.000 2.554 73 G HA2 0.383 4.343 3.960 0.000 0.000 0.306 73 G HA3 0.383 4.343 3.960 0.000 0.000 0.306 73 G C -1.401 173.530 174.900 0.053 0.000 1.320 73 G CA -0.426 44.697 45.100 0.039 0.000 0.800 73 G HN 0.315 nan 8.290 nan 0.000 0.481 74 T N 0.377 114.965 114.554 0.056 0.000 2.817 74 T HA 0.519 4.869 4.350 0.000 0.000 0.293 74 T C -0.312 174.434 174.700 0.077 0.000 0.964 74 T CA 0.015 62.161 62.100 0.076 0.000 1.085 74 T CB 1.218 70.125 68.868 0.065 0.000 0.921 74 T HN 0.469 nan 8.240 nan 0.000 0.502 75 V N 5.518 125.499 119.914 0.112 0.000 2.483 75 V HA 0.418 4.538 4.120 0.000 0.000 0.297 75 V C -0.176 176.014 176.094 0.160 0.000 1.027 75 V CA -0.876 61.485 62.300 0.102 0.000 0.855 75 V CB 1.528 33.391 31.823 0.067 0.000 0.995 75 V HN 0.722 nan 8.190 nan 0.000 0.424 76 L N 5.127 126.415 121.223 0.107 0.000 2.334 76 L HA 0.719 5.059 4.340 0.000 0.000 0.277 76 L C -0.543 176.379 176.870 0.088 0.000 1.075 76 L CA -0.708 54.195 54.840 0.105 0.000 0.804 76 L CB 1.693 43.789 42.059 0.061 0.000 1.174 76 L HN 0.329 nan 8.230 nan 0.000 0.438 77 V N 1.390 121.359 119.914 0.091 0.000 2.656 77 V HA 0.962 5.082 4.120 0.000 0.000 0.307 77 V C 0.255 176.342 176.094 -0.012 0.000 1.051 77 V CA -0.265 62.059 62.300 0.039 0.000 0.893 77 V CB 1.570 33.429 31.823 0.060 0.000 0.999 77 V HN 1.022 nan 8.190 nan 0.000 0.426 78 G N 4.566 113.353 108.800 -0.022 0.000 2.317 78 G HA2 0.413 4.373 3.960 0.000 0.000 0.293 78 G HA3 0.413 4.373 3.960 0.000 0.000 0.293 78 G C -3.273 171.615 174.900 -0.019 0.000 1.287 78 G CA -0.546 44.537 45.100 -0.029 0.000 0.850 78 G HN 0.438 nan 8.290 nan 0.000 0.515 79 P HA 0.250 nan 4.420 nan 0.000 0.237 79 P C -0.020 177.276 177.300 -0.007 0.000 1.788 79 P CA 0.311 63.405 63.100 -0.011 0.000 1.061 79 P CB 0.270 31.967 31.700 -0.006 0.000 1.967 80 T N 2.221 116.770 114.554 -0.009 0.000 2.907 80 T HA 0.413 4.763 4.350 0.000 0.000 0.284 80 T C -1.473 173.220 174.700 -0.012 0.000 1.004 80 T CA -2.263 59.832 62.100 -0.009 0.000 1.063 80 T CB 0.957 69.820 68.868 -0.009 0.000 0.992 80 T HN 0.051 nan 8.240 nan 0.000 0.483 81 P HA 0.319 nan 4.420 nan 0.000 0.245 81 P C -0.386 176.906 177.300 -0.013 0.000 1.212 81 P CA 0.025 63.117 63.100 -0.012 0.000 0.774 81 P CB 0.135 31.827 31.700 -0.012 0.000 0.999 82 A N -0.186 122.626 122.820 -0.014 0.000 2.574 82 A HA 0.470 4.790 4.320 0.000 0.000 0.297 82 A C -0.900 176.675 177.584 -0.015 0.000 1.062 82 A CA -0.714 51.314 52.037 -0.015 0.000 0.686 82 A CB 0.679 19.669 19.000 -0.016 0.000 1.285 82 A HN -0.176 nan 8.150 nan 0.000 0.403 83 N N 0.872 119.562 118.700 -0.016 0.000 2.452 83 N HA 0.372 5.112 4.740 0.000 0.000 0.266 83 N C -0.874 174.627 175.510 -0.016 0.000 1.209 83 N CA 0.614 53.654 53.050 -0.016 0.000 0.929 83 N CB 0.360 38.836 38.487 -0.018 0.000 1.063 83 N HN 0.547 nan 8.380 nan 0.000 0.472 84 I N 3.341 123.903 120.570 -0.013 0.000 2.436 84 I HA 0.287 4.457 4.170 0.000 0.000 0.289 84 I C -0.396 175.715 176.117 -0.010 0.000 1.010 84 I CA -0.734 60.559 61.300 -0.013 0.000 1.098 84 I CB 1.652 39.645 38.000 -0.011 0.000 1.266 84 I HN 0.160 nan 8.210 nan 0.000 0.434 85 I N 5.509 126.071 120.570 -0.014 0.000 2.304 85 I HA 0.421 4.592 4.170 0.000 0.000 0.291 85 I C 0.805 176.915 176.117 -0.012 0.000 1.018 85 I CA -0.073 61.220 61.300 -0.012 0.000 1.260 85 I CB 0.572 38.561 38.000 -0.017 0.000 1.390 85 I HN 0.608 nan 8.210 nan 0.000 0.475 86 G N 5.620 114.417 108.800 -0.005 0.000 2.613 86 G HA2 0.418 4.378 3.960 0.000 0.000 0.303 86 G HA3 0.418 4.378 3.960 0.000 0.000 0.303 86 G C 0.785 175.683 174.900 -0.003 0.000 1.312 86 G CA -0.556 44.542 45.100 -0.003 0.000 1.036 86 G HN 0.554 nan 8.290 nan 0.000 0.513 87 R N 0.088 120.588 120.500 -0.001 0.000 2.193 87 R HA -0.117 4.223 4.340 0.000 0.000 0.229 87 R C 2.370 178.671 176.300 0.002 0.000 1.110 87 R CA 1.292 57.391 56.100 -0.001 0.000 0.988 87 R CB -0.092 30.209 30.300 0.002 0.000 0.871 87 R HN 0.688 nan 8.270 nan 0.000 0.458 88 N N 1.116 119.820 118.700 0.007 0.000 2.166 88 N HA -0.195 4.545 4.740 0.000 0.000 0.186 88 N C 1.573 177.088 175.510 0.008 0.000 1.019 88 N CA 1.475 54.532 53.050 0.011 0.000 0.856 88 N CB -0.296 38.202 38.487 0.018 0.000 0.993 88 N HN 0.281 nan 8.380 nan 0.000 0.426 89 L N -0.129 121.096 121.223 0.004 0.000 2.316 89 L HA 0.207 4.547 4.340 0.000 0.000 0.207 89 L C 2.542 179.405 176.870 -0.013 0.000 1.070 89 L CA 0.011 54.851 54.840 0.001 0.000 0.820 89 L CB -0.193 41.868 42.059 0.003 0.000 0.992 89 L HN -0.012 nan 8.230 nan 0.000 0.466 90 L N -0.411 120.801 121.223 -0.019 0.000 2.043 90 L HA -0.267 4.073 4.340 0.000 0.000 0.212 90 L C 2.652 179.503 176.870 -0.032 0.000 1.075 90 L CA 1.877 56.696 54.840 -0.034 0.000 0.752 90 L CB -0.761 41.281 42.059 -0.028 0.000 0.891 90 L HN 0.280 nan 8.230 nan 0.000 0.432 91 T N -1.561 112.983 114.554 -0.016 0.000 2.904 91 T HA -0.205 4.145 4.350 0.000 0.000 0.267 91 T C 1.793 176.488 174.700 -0.008 0.000 1.059 91 T CA 1.200 63.293 62.100 -0.012 0.000 1.137 91 T CB 0.092 68.958 68.868 -0.003 0.000 0.879 91 T HN 0.204 nan 8.240 nan 0.000 0.467 92 Q N 1.416 121.214 119.800 -0.003 0.000 2.084 92 Q HA -0.021 4.319 4.340 0.000 0.000 0.202 92 Q C 1.969 177.975 176.000 0.009 0.000 0.978 92 Q CA 1.670 57.478 55.803 0.007 0.000 0.844 92 Q CB -0.503 28.244 28.738 0.014 0.000 0.898 92 Q HN 0.822 nan 8.270 nan 0.000 0.426 93 I N -4.300 116.261 120.570 -0.016 0.000 3.684 93 I HA 0.388 4.558 4.170 0.000 0.000 0.304 93 I C 0.872 176.938 176.117 -0.086 0.000 1.278 93 I CA 0.675 61.949 61.300 -0.042 0.000 1.272 93 I CB -0.258 37.663 38.000 -0.133 0.000 1.029 93 I HN 0.252 nan 8.210 nan 0.000 0.458 94 G N 1.299 110.069 108.800 -0.049 0.000 2.142 94 G HA2 -0.271 3.689 3.960 0.000 0.000 0.225 94 G HA3 -0.271 3.689 3.960 0.000 0.000 0.225 94 G C 0.148 175.016 174.900 -0.053 0.000 1.015 94 G CA -0.024 45.055 45.100 -0.036 0.000 0.716 94 G HN 0.551 nan 8.290 nan 0.000 0.508 95 C N 2.163 121.424 119.300 -0.065 0.000 2.585 95 C HA 0.802 5.262 4.460 0.000 0.000 0.406 95 C C 1.206 176.178 174.990 -0.030 0.000 1.312 95 C CA 0.818 59.799 59.018 -0.061 0.000 1.924 95 C CB -0.391 27.307 27.740 -0.070 0.000 2.578 95 C HN 1.037 nan 8.230 nan 0.000 0.580 96 T N 4.556 119.097 114.554 -0.021 0.000 2.916 96 T HA 0.628 4.978 4.350 0.000 0.000 0.292 96 T C -0.784 173.924 174.700 0.014 0.000 1.055 96 T CA -0.810 61.289 62.100 -0.002 0.000 1.009 96 T CB 1.011 69.877 68.868 -0.003 0.000 1.118 96 T HN 0.587 nan 8.240 nan 0.000 0.497 97 L N 2.126 123.374 121.223 0.042 0.000 2.307 97 L HA 0.545 4.885 4.340 0.000 0.000 0.282 97 L C 0.127 177.068 176.870 0.119 0.000 1.051 97 L CA -0.820 54.075 54.840 0.092 0.000 0.804 97 L CB 0.873 43.014 42.059 0.137 0.000 1.197 97 L HN 0.674 nan 8.230 nan 0.000 0.431 98 N N 3.680 122.480 118.700 0.167 0.000 2.371 98 N HA 0.616 5.356 4.740 0.000 0.000 0.291 98 N C -1.243 174.442 175.510 0.291 0.000 1.053 98 N CA -0.297 52.828 53.050 0.125 0.000 0.870 98 N CB 2.691 41.211 38.487 0.056 0.000 1.503 98 N HN 0.399 nan 8.380 nan 0.000 0.485 99 F N 0.000 119.956 119.950 0.009 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 58.009 58.000 0.015 0.000 1.383 99 F CB 0.000 39.011 39.000 0.018 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574