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 2dgb_1_D DATA FIRST_RESID 2 DATA SEQUENCE PRYQATLLIE LKKGILDPQG RAVEGVLKDL GHPVEEVRVG KVLEIVFPAE DATA SEQUENCE NLLEAEEKAK AXGALLANPV XEVYALEALK ELP 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.097 177.300 -0.339 0.000 1.155 2 P CA 0.000 62.962 63.100 -0.230 0.000 0.800 2 P CB 0.000 31.480 31.700 -0.366 0.000 0.726 3 R N 0.008 120.227 120.500 -0.468 0.000 2.532 3 R HA 0.692 5.035 4.340 0.004 0.000 0.295 3 R C -0.928 174.949 176.300 -0.705 0.000 0.968 3 R CA -0.495 55.350 56.100 -0.425 0.000 0.916 3 R CB 1.276 31.430 30.300 -0.243 0.000 1.124 3 R HN 0.414 nan 8.270 nan 0.000 0.463 4 Y N 0.203 120.237 120.300 -0.443 0.000 2.570 4 Y HA 0.279 4.830 4.550 0.003 0.000 0.345 4 Y C -0.155 175.503 175.900 -0.402 0.000 1.014 4 Y CA -0.870 56.955 58.100 -0.458 0.000 1.063 4 Y CB 2.227 40.301 38.460 -0.643 0.000 1.272 4 Y HN 0.400 nan 8.280 nan 0.000 0.477 5 Q N 1.831 121.631 119.800 -0.000 0.000 2.325 5 Q HA 0.813 5.155 4.340 0.004 0.000 0.270 5 Q C -1.724 174.377 176.000 0.168 0.000 1.020 5 Q CA -0.862 54.990 55.803 0.082 0.000 0.785 5 Q CB 1.570 30.338 28.738 0.049 0.000 1.259 5 Q HN 0.829 nan 8.270 nan 0.000 0.452 6 A N 2.996 125.983 122.820 0.278 0.000 2.317 6 A HA 0.660 4.983 4.320 0.004 0.000 0.327 6 A C -0.648 177.023 177.584 0.145 0.000 1.178 6 A CA -0.489 51.691 52.037 0.240 0.000 0.817 6 A CB 1.577 20.770 19.000 0.321 0.000 1.189 6 A HN 0.687 nan 8.150 nan 0.000 0.489 7 T N 3.445 118.062 114.554 0.106 0.000 2.821 7 T HA 0.513 4.865 4.350 0.004 0.000 0.307 7 T C -0.432 174.312 174.700 0.073 0.000 1.034 7 T CA 0.083 62.229 62.100 0.077 0.000 0.953 7 T CB -0.127 68.779 68.868 0.063 0.000 0.968 7 T HN 0.443 nan 8.240 nan 0.000 0.462 8 L N 4.017 125.278 121.223 0.063 0.000 2.329 8 L HA 0.610 4.952 4.340 0.004 0.000 0.279 8 L C -0.489 176.420 176.870 0.065 0.000 1.014 8 L CA -0.941 53.941 54.840 0.070 0.000 0.814 8 L CB 1.503 43.586 42.059 0.040 0.000 1.257 8 L HN 0.384 nan 8.230 nan 0.000 0.424 9 L N 4.580 125.852 121.223 0.083 0.000 2.305 9 L HA 0.498 4.840 4.340 0.004 0.000 0.284 9 L C -0.754 176.166 176.870 0.083 0.000 1.013 9 L CA -0.633 54.246 54.840 0.065 0.000 0.819 9 L CB 1.774 43.862 42.059 0.050 0.000 1.227 9 L HN 0.392 nan 8.230 nan 0.000 0.417 10 I N 3.214 123.823 120.570 0.065 0.000 2.330 10 I HA 0.378 4.550 4.170 0.004 0.000 0.286 10 I C 0.151 176.294 176.117 0.044 0.000 1.025 10 I CA -0.287 61.055 61.300 0.070 0.000 1.197 10 I CB 1.065 39.098 38.000 0.055 0.000 1.358 10 I HN 0.685 nan 8.210 nan 0.000 0.467 11 E N 5.522 125.745 120.200 0.039 0.000 2.281 11 E HA 0.599 4.952 4.350 0.004 0.000 0.262 11 E C -0.842 175.769 176.600 0.017 0.000 0.933 11 E CA -1.087 55.326 56.400 0.022 0.000 0.809 11 E CB 2.689 32.398 29.700 0.015 0.000 1.242 11 E HN 0.344 nan 8.360 nan 0.000 0.418 12 L N 1.983 123.213 121.223 0.012 0.000 2.331 12 L HA 0.242 4.584 4.340 0.004 0.000 0.278 12 L C 0.509 177.382 176.870 0.004 0.000 1.106 12 L CA -0.288 54.557 54.840 0.009 0.000 0.824 12 L CB 0.192 42.255 42.059 0.008 0.000 1.142 12 L HN 0.258 nan 8.230 nan 0.000 0.443 13 K N 2.018 122.419 120.400 0.002 0.000 2.276 13 K HA 0.096 4.418 4.320 0.004 0.000 0.259 13 K C -0.088 176.510 176.600 -0.002 0.000 1.001 13 K CA -0.628 55.658 56.287 -0.002 0.000 0.927 13 K CB 0.450 32.948 32.500 -0.003 0.000 0.969 13 K HN 0.242 nan 8.250 nan 0.000 0.490 14 K N 0.314 120.712 120.400 -0.004 0.000 2.485 14 K HA -0.035 4.287 4.320 0.004 0.000 0.277 14 K C 0.936 177.535 176.600 -0.002 0.000 0.990 14 K CA 1.679 57.965 56.287 -0.003 0.000 0.994 14 K CB 0.104 32.601 32.500 -0.004 0.000 0.906 14 K HN 0.757 nan 8.250 nan 0.000 0.488 15 G N 2.855 111.655 108.800 -0.000 0.000 2.284 15 G HA2 -0.240 3.722 3.960 0.004 0.000 0.247 15 G HA3 -0.240 3.722 3.960 0.004 0.000 0.247 15 G C 0.078 174.979 174.900 0.001 0.000 1.012 15 G CA 0.050 45.150 45.100 0.000 0.000 0.618 15 G HN 0.470 nan 8.290 nan 0.000 0.521 16 I N 2.741 123.312 120.570 0.001 0.000 2.496 16 I HA 0.240 4.413 4.170 0.004 0.000 0.285 16 I C 1.105 177.224 176.117 0.003 0.000 1.080 16 I CA -0.907 60.394 61.300 0.002 0.000 1.404 16 I CB 0.608 38.610 38.000 0.003 0.000 1.403 16 I HN -0.023 nan 8.210 nan 0.000 0.539 17 L N 5.840 127.065 121.223 0.003 0.000 2.485 17 L HA 0.039 4.381 4.340 0.004 0.000 0.275 17 L C 0.455 177.327 176.870 0.004 0.000 1.207 17 L CA 0.664 55.506 54.840 0.003 0.000 0.855 17 L CB -0.136 41.925 42.059 0.003 0.000 1.114 17 L HN 0.565 nan 8.230 nan 0.000 0.485 18 D N 4.288 124.690 120.400 0.004 0.000 2.513 18 D HA 0.253 4.895 4.640 0.004 0.000 0.295 18 D C -1.503 174.800 176.300 0.004 0.000 1.202 18 D CA -1.565 52.438 54.000 0.004 0.000 0.849 18 D CB 1.140 41.943 40.800 0.005 0.000 1.116 18 D HN 0.184 nan 8.370 nan 0.000 0.502 19 P HA -0.208 nan 4.420 nan 0.000 0.218 19 P C 1.204 178.506 177.300 0.003 0.000 1.148 19 P CA 1.085 64.187 63.100 0.003 0.000 0.822 19 P CB 0.545 32.247 31.700 0.003 0.000 0.784 20 Q N -0.428 119.374 119.800 0.004 0.000 2.079 20 Q HA -0.058 4.284 4.340 0.004 0.000 0.200 20 Q C 2.589 178.591 176.000 0.003 0.000 0.974 20 Q CA 1.638 57.443 55.803 0.003 0.000 0.840 20 Q CB -0.862 27.878 28.738 0.003 0.000 0.898 20 Q HN 0.303 nan 8.270 nan 0.000 0.430 21 G N 1.056 109.858 108.800 0.004 0.000 2.404 21 G HA2 -0.228 3.735 3.960 0.004 0.000 0.215 21 G HA3 -0.228 3.735 3.960 0.004 0.000 0.215 21 G C 1.477 176.380 174.900 0.005 0.000 1.174 21 G CA 0.200 45.303 45.100 0.005 0.000 0.780 21 G HN 0.085 nan 8.290 nan 0.000 0.537 22 R N 0.855 121.358 120.500 0.005 0.000 2.127 22 R HA -0.029 4.314 4.340 0.004 0.000 0.238 22 R C 2.822 179.125 176.300 0.005 0.000 1.134 22 R CA 1.301 57.404 56.100 0.005 0.000 0.975 22 R CB -0.964 29.339 30.300 0.005 0.000 0.865 22 R HN 0.380 nan 8.270 nan 0.000 0.447 23 A N 0.386 123.209 122.820 0.004 0.000 1.897 23 A HA -0.057 4.265 4.320 0.004 0.000 0.215 23 A C 2.453 180.039 177.584 0.004 0.000 1.181 23 A CA 1.144 53.183 52.037 0.004 0.000 0.620 23 A CB -0.422 18.579 19.000 0.003 0.000 0.821 23 A HN 0.089 nan 8.150 nan 0.000 0.443 24 V N 0.288 120.203 119.914 0.003 0.000 2.407 24 V HA -0.287 3.835 4.120 0.004 0.000 0.248 24 V C 2.368 178.465 176.094 0.005 0.000 1.055 24 V CA 2.286 64.586 62.300 0.001 0.000 1.049 24 V CB -0.907 30.916 31.823 -0.000 0.000 0.662 24 V HN 0.627 nan 8.190 nan 0.000 0.455 25 E N 0.356 120.561 120.200 0.008 0.000 2.058 25 E HA -0.200 4.152 4.350 0.004 0.000 0.194 25 E C 2.352 178.961 176.600 0.015 0.000 0.997 25 E CA 1.402 57.810 56.400 0.014 0.000 0.801 25 E CB -0.559 29.149 29.700 0.012 0.000 0.746 25 E HN 0.653 nan 8.360 nan 0.000 0.450 26 G N 0.697 109.504 108.800 0.011 0.000 2.440 26 G HA2 -0.258 3.704 3.960 0.004 0.000 0.218 26 G HA3 -0.258 3.704 3.960 0.004 0.000 0.218 26 G C 1.733 176.641 174.900 0.013 0.000 1.154 26 G CA 0.918 46.025 45.100 0.012 0.000 0.767 26 G HN 0.136 nan 8.290 nan 0.000 0.552 27 V N 0.933 120.852 119.914 0.009 0.000 2.295 27 V HA -0.150 3.972 4.120 0.004 0.000 0.246 27 V C 2.932 179.033 176.094 0.010 0.000 1.049 27 V CA 1.619 63.922 62.300 0.005 0.000 1.024 27 V CB -0.473 31.348 31.823 -0.003 0.000 0.648 27 V HN 0.346 nan 8.190 nan 0.000 0.447 28 L N -0.650 120.582 121.223 0.014 0.000 2.056 28 L HA -0.192 4.150 4.340 0.004 0.000 0.207 28 L C 2.585 179.497 176.870 0.070 0.000 1.078 28 L CA 1.683 56.542 54.840 0.033 0.000 0.749 28 L CB -0.605 41.477 42.059 0.037 0.000 0.901 28 L HN 0.281 nan 8.230 nan 0.000 0.433 29 K N -0.141 120.289 120.400 0.050 0.000 2.097 29 K HA -0.174 4.148 4.320 0.004 0.000 0.206 29 K C 1.589 178.214 176.600 0.042 0.000 1.049 29 K CA 1.404 57.719 56.287 0.046 0.000 0.933 29 K CB -0.137 32.380 32.500 0.029 0.000 0.717 29 K HN 0.253 nan 8.250 nan 0.000 0.442 30 D N 0.538 120.958 120.400 0.034 0.000 2.312 30 D HA -0.070 4.572 4.640 0.004 0.000 0.211 30 D C 0.941 177.265 176.300 0.040 0.000 0.964 30 D CA 0.896 54.914 54.000 0.029 0.000 0.877 30 D CB 0.175 40.986 40.800 0.019 0.000 0.924 30 D HN 0.172 nan 8.370 nan 0.000 0.515 31 L N -0.283 120.976 121.223 0.060 0.000 2.848 31 L HA 0.271 4.613 4.340 0.004 0.000 0.240 31 L C 1.206 178.177 176.870 0.168 0.000 1.232 31 L CA -0.232 54.662 54.840 0.090 0.000 1.031 31 L CB 0.056 42.151 42.059 0.060 0.000 1.338 31 L HN -0.010 nan 8.230 nan 0.000 0.509 32 G N -0.197 108.664 108.800 0.102 0.000 2.187 32 G HA2 -0.334 3.628 3.960 0.004 0.000 0.261 32 G HA3 -0.334 3.628 3.960 0.004 0.000 0.261 32 G C 0.002 174.906 174.900 0.007 0.000 1.000 32 G CA 0.245 45.378 45.100 0.054 0.000 0.718 32 G HN 0.555 nan 8.290 nan 0.000 0.519 33 H N 0.593 119.664 119.070 0.002 0.000 2.683 33 H HA 0.452 5.008 4.556 0.001 0.000 0.270 33 H C -2.286 173.044 175.328 0.002 0.000 1.201 33 H CA -1.656 54.393 56.048 0.002 0.000 1.277 33 H CB 1.055 30.818 29.762 0.002 0.000 1.400 33 H HN 0.128 nan 8.280 nan 0.000 0.504 34 P HA -0.036 nan 4.420 nan 0.000 0.263 34 P C -0.873 176.450 177.300 0.039 0.000 1.195 34 P CA 0.062 63.174 63.100 0.020 0.000 0.762 34 P CB 0.606 32.300 31.700 -0.010 0.000 0.799 35 V N 0.475 120.411 119.914 0.037 0.000 2.760 35 V HA 0.390 4.512 4.120 0.004 0.000 0.309 35 V C 0.938 177.045 176.094 0.022 0.000 1.077 35 V CA -0.672 61.649 62.300 0.035 0.000 0.910 35 V CB 2.098 33.945 31.823 0.041 0.000 1.008 35 V HN 0.495 nan 8.190 nan 0.000 0.424 36 E N 2.713 122.924 120.200 0.017 0.000 2.086 36 E HA 0.119 4.471 4.350 0.004 0.000 0.190 36 E C 0.619 177.226 176.600 0.011 0.000 0.975 36 E CA 1.099 57.506 56.400 0.012 0.000 0.813 36 E CB 0.429 30.135 29.700 0.010 0.000 0.768 36 E HN 0.888 nan 8.360 nan 0.000 0.457 37 E N -0.781 119.426 120.200 0.013 0.000 2.388 37 E HA 0.341 4.693 4.350 0.004 0.000 0.280 37 E C -1.976 174.631 176.600 0.012 0.000 1.019 37 E CA -0.718 55.688 56.400 0.011 0.000 0.806 37 E CB 2.276 31.980 29.700 0.008 0.000 1.246 37 E HN -0.023 nan 8.360 nan 0.000 0.443 38 V N 3.608 123.528 119.914 0.010 0.000 2.524 38 V HA 0.510 4.632 4.120 0.004 0.000 0.297 38 V C -0.782 175.317 176.094 0.007 0.000 1.035 38 V CA -0.856 61.449 62.300 0.009 0.000 0.867 38 V CB 1.604 33.432 31.823 0.008 0.000 1.004 38 V HN 0.533 nan 8.190 nan 0.000 0.426 39 R N 3.311 123.815 120.500 0.007 0.000 2.343 39 R HA 0.603 4.945 4.340 0.004 0.000 0.320 39 R C -0.897 175.407 176.300 0.007 0.000 0.956 39 R CA -0.593 55.511 56.100 0.006 0.000 0.836 39 R CB 2.010 32.314 30.300 0.006 0.000 1.151 39 R HN 0.467 nan 8.270 nan 0.000 0.450 40 V N 2.932 122.850 119.914 0.007 0.000 2.407 40 V HA 0.588 4.710 4.120 0.004 0.000 0.278 40 V C 0.851 176.950 176.094 0.009 0.000 1.037 40 V CA -0.306 61.998 62.300 0.007 0.000 0.900 40 V CB 1.459 33.285 31.823 0.006 0.000 0.983 40 V HN 0.908 nan 8.190 nan 0.000 0.459 41 G N 4.313 113.120 108.800 0.011 0.000 3.140 41 G HA2 0.659 4.621 3.960 0.004 0.000 0.271 41 G HA3 0.659 4.621 3.960 0.004 0.000 0.271 41 G C -1.173 173.736 174.900 0.016 0.000 1.370 41 G CA -0.875 44.234 45.100 0.015 0.000 1.014 41 G HN 0.550 nan 8.290 nan 0.000 0.541 42 K N -0.796 119.616 120.400 0.020 0.000 2.207 42 K HA 0.601 4.923 4.320 0.004 0.000 0.255 42 K C -1.287 175.327 176.600 0.023 0.000 0.941 42 K CA -0.697 55.601 56.287 0.018 0.000 0.825 42 K CB 2.548 35.057 32.500 0.016 0.000 1.119 42 K HN 0.280 nan 8.250 nan 0.000 0.430 43 V N 4.854 124.780 119.914 0.021 0.000 2.487 43 V HA 0.497 4.619 4.120 0.004 0.000 0.298 43 V C -1.749 174.359 176.094 0.023 0.000 1.028 43 V CA -0.829 61.486 62.300 0.026 0.000 0.860 43 V CB 1.158 32.996 31.823 0.025 0.000 0.991 43 V HN 0.551 nan 8.190 nan 0.000 0.427 44 L N 6.542 127.781 121.223 0.026 0.000 2.349 44 L HA 0.616 4.958 4.340 0.004 0.000 0.278 44 L C -0.178 176.714 176.870 0.037 0.000 0.996 44 L CA -0.197 54.657 54.840 0.023 0.000 0.825 44 L CB 1.968 44.032 42.059 0.008 0.000 1.243 44 L HN 0.541 nan 8.230 nan 0.000 0.412 45 E N 5.237 125.462 120.200 0.042 0.000 2.044 45 E HA 0.403 4.755 4.350 0.004 0.000 0.282 45 E C -0.606 176.040 176.600 0.076 0.000 1.031 45 E CA -0.019 56.417 56.400 0.060 0.000 0.824 45 E CB 1.456 31.185 29.700 0.048 0.000 1.076 45 E HN 0.426 nan 8.360 nan 0.000 0.395 46 I N 2.752 123.392 120.570 0.117 0.000 2.362 46 I HA 0.238 4.410 4.170 0.004 0.000 0.289 46 I C -0.184 176.114 176.117 0.301 0.000 0.994 46 I CA -1.049 60.351 61.300 0.166 0.000 1.158 46 I CB 1.706 39.774 38.000 0.114 0.000 1.315 46 I HN 0.020 nan 8.210 nan 0.000 0.451 47 V N 7.674 127.730 119.914 0.236 0.000 2.394 47 V HA 0.541 4.664 4.120 0.004 0.000 0.282 47 V C -0.415 175.847 176.094 0.280 0.000 1.031 47 V CA -0.431 61.978 62.300 0.183 0.000 0.881 47 V CB 0.966 32.832 31.823 0.071 0.000 0.982 47 V HN 0.629 nan 8.190 nan 0.000 0.451 48 F N 4.660 124.650 119.950 0.066 0.000 2.713 48 F HA 0.898 5.426 4.527 0.002 0.000 0.311 48 F C -3.161 172.708 175.800 0.115 0.000 1.141 48 F CA -2.433 55.607 58.000 0.067 0.000 0.939 48 F CB 1.734 40.766 39.000 0.053 0.000 1.325 48 F HN 0.300 nan 8.300 nan 0.000 0.453 49 P HA 0.666 nan 4.420 nan 0.000 0.285 49 P C -1.522 175.897 177.300 0.198 0.000 1.269 49 P CA -0.398 62.742 63.100 0.067 0.000 0.844 49 P CB 2.057 33.801 31.700 0.074 0.000 1.094 50 A N 1.208 124.158 122.820 0.217 0.000 2.594 50 A HA 0.352 4.674 4.320 0.004 0.000 0.296 50 A C 0.830 178.546 177.584 0.219 0.000 1.061 50 A CA -0.452 51.718 52.037 0.222 0.000 0.689 50 A CB 0.773 19.852 19.000 0.131 0.000 1.280 50 A HN 0.387 nan 8.150 nan 0.000 0.406 51 E N 0.646 120.924 120.200 0.130 0.000 2.077 51 E HA -0.126 4.226 4.350 0.004 0.000 0.193 51 E C 0.382 177.061 176.600 0.130 0.000 0.989 51 E CA 2.162 58.624 56.400 0.104 0.000 0.800 51 E CB -0.178 29.560 29.700 0.063 0.000 0.746 51 E HN 0.789 nan 8.360 nan 0.000 0.452 52 N N -2.211 116.557 118.700 0.113 0.000 3.106 52 N HA 0.023 4.765 4.740 0.004 0.000 0.253 52 N C 0.203 175.677 175.510 -0.059 0.000 1.506 52 N CA -0.604 52.516 53.050 0.116 0.000 0.876 52 N CB 0.377 38.902 38.487 0.062 0.000 1.452 52 N HN -0.121 nan 8.380 nan 0.000 0.542 53 L N 0.167 121.369 121.223 -0.035 0.000 2.079 53 L HA 0.144 4.486 4.340 0.004 0.000 0.210 53 L C 1.608 178.374 176.870 -0.173 0.000 1.081 53 L CA 1.586 56.310 54.840 -0.193 0.000 0.752 53 L CB -0.775 41.274 42.059 -0.017 0.000 0.896 53 L HN 0.678 nan 8.230 nan 0.000 0.433 54 L N -0.939 120.236 121.223 -0.079 0.000 2.046 54 L HA -0.219 4.124 4.340 0.004 0.000 0.208 54 L C 2.564 179.400 176.870 -0.057 0.000 1.077 54 L CA 1.680 56.490 54.840 -0.050 0.000 0.747 54 L CB -0.509 41.538 42.059 -0.019 0.000 0.896 54 L HN 0.406 nan 8.230 nan 0.000 0.432 55 E N 0.020 120.183 120.200 -0.062 0.000 2.158 55 E HA -0.173 4.179 4.350 0.004 0.000 0.191 55 E C 2.215 178.795 176.600 -0.033 0.000 0.982 55 E CA 0.837 57.218 56.400 -0.030 0.000 0.823 55 E CB 0.112 29.814 29.700 0.004 0.000 0.766 55 E HN 0.447 nan 8.360 nan 0.000 0.468 56 A N 1.492 124.201 122.820 -0.184 0.000 1.865 56 A HA -0.268 4.054 4.320 0.004 0.000 0.217 56 A C 2.056 179.652 177.584 0.020 0.000 1.191 56 A CA 1.837 53.758 52.037 -0.192 0.000 0.623 56 A CB -0.645 17.730 19.000 -1.043 0.000 0.826 56 A HN 0.388 nan 8.150 nan 0.000 0.444 57 E N -0.800 119.361 120.200 -0.065 0.000 2.077 57 E HA -0.260 4.092 4.350 0.004 0.000 0.193 57 E C 2.005 178.605 176.600 -0.000 0.000 0.989 57 E CA 1.475 57.870 56.400 -0.008 0.000 0.800 57 E CB -0.081 29.609 29.700 -0.018 0.000 0.746 57 E HN 0.603 nan 8.360 nan 0.000 0.452 58 E N 0.802 120.994 120.200 -0.013 0.000 2.047 58 E HA -0.155 4.197 4.350 0.004 0.000 0.191 58 E C 1.807 178.376 176.600 -0.051 0.000 0.987 58 E CA 1.490 57.879 56.400 -0.019 0.000 0.799 58 E CB 0.096 29.787 29.700 -0.014 0.000 0.752 58 E HN 0.135 nan 8.360 nan 0.000 0.449 59 K N -0.280 120.084 120.400 -0.060 0.000 2.097 59 K HA -0.022 4.300 4.320 0.004 0.000 0.205 59 K C 2.109 178.527 176.600 -0.303 0.000 1.050 59 K CA 0.934 57.118 56.287 -0.171 0.000 0.938 59 K CB -0.134 32.269 32.500 -0.162 0.000 0.718 59 K HN 0.145 nan 8.250 nan 0.000 0.442 60 A N 2.119 124.805 122.820 -0.223 0.000 1.858 60 A HA -0.213 4.109 4.320 0.004 0.000 0.216 60 A C 1.912 179.390 177.584 -0.176 0.000 1.190 60 A CA 1.630 53.546 52.037 -0.202 0.000 0.617 60 A CB -0.347 18.667 19.000 0.023 0.000 0.827 60 A HN 0.173 nan 8.150 nan 0.000 0.443 61 K N -0.060 120.287 120.400 -0.089 0.000 2.097 61 K HA 0.062 4.384 4.320 0.004 0.000 0.206 61 K C 1.334 177.782 176.600 -0.255 0.000 1.049 61 K CA 0.560 56.803 56.287 -0.074 0.000 0.933 61 K CB -0.486 32.075 32.500 0.100 0.000 0.717 61 K HN 0.525 nan 8.250 nan 0.000 0.442 65 A N 0.808 123.095 122.820 -0.889 0.000 1.969 65 A HA 0.284 4.607 4.320 0.004 0.000 0.218 65 A C 2.274 179.764 177.584 -0.157 0.000 1.169 65 A CA 1.468 53.302 52.037 -0.337 0.000 0.635 65 A CB -0.419 18.499 19.000 -0.137 0.000 0.810 65 A HN 0.408 nan 8.150 nan 0.000 0.445 66 L N -0.964 120.149 121.223 -0.184 0.000 2.217 66 L HA -0.061 4.281 4.340 0.004 0.000 0.211 66 L C 2.213 179.032 176.870 -0.085 0.000 1.107 66 L CA 0.576 55.350 54.840 -0.110 0.000 0.783 66 L CB -0.312 41.679 42.059 -0.114 0.000 0.919 66 L HN 0.359 nan 8.230 nan 0.000 0.442 67 L N -0.492 120.667 121.223 -0.108 0.000 2.270 67 L HA 0.122 4.464 4.340 0.004 0.000 0.210 67 L C 1.296 178.158 176.870 -0.013 0.000 1.104 67 L CA -0.203 54.601 54.840 -0.061 0.000 0.804 67 L CB -0.228 41.788 42.059 -0.072 0.000 0.937 67 L HN 0.097 nan 8.230 nan 0.000 0.450 68 A N 0.549 123.379 122.820 0.016 0.000 2.328 68 A HA 0.256 4.578 4.320 0.004 0.000 0.284 68 A C -0.203 177.407 177.584 0.044 0.000 1.160 68 A CA -0.311 51.764 52.037 0.063 0.000 0.818 68 A CB 0.058 19.151 19.000 0.155 0.000 1.087 68 A HN 0.268 nan 8.150 nan 0.000 0.504 69 N N 2.854 121.573 118.700 0.033 0.000 2.470 69 N HA 0.292 5.034 4.740 0.004 0.000 0.268 69 N C -1.810 173.717 175.510 0.028 0.000 1.136 69 N CA -1.401 51.663 53.050 0.023 0.000 0.961 69 N CB 0.959 39.456 38.487 0.016 0.000 1.067 69 N HN 0.249 nan 8.380 nan 0.000 0.468 70 P HA -0.174 nan 4.420 nan 0.000 0.215 70 P C 0.093 177.403 177.300 0.016 0.000 1.157 70 P CA 0.870 63.984 63.100 0.023 0.000 0.874 70 P CB 0.180 31.890 31.700 0.018 0.000 0.790 74 V N -1.606 118.326 119.914 0.030 0.000 3.078 74 V HA 0.818 4.940 4.120 0.004 0.000 0.311 74 V C -1.403 174.725 176.094 0.057 0.000 1.138 74 V CA -0.844 61.458 62.300 0.004 0.000 1.007 74 V CB 1.266 33.051 31.823 -0.062 0.000 1.045 74 V HN 0.786 nan 8.190 nan 0.000 0.432 75 Y N 1.122 121.418 120.300 -0.007 0.000 2.549 75 Y HA 1.010 5.563 4.550 0.005 0.000 0.339 75 Y C -0.344 175.552 175.900 -0.005 0.000 1.053 75 Y CA -0.970 57.125 58.100 -0.007 0.000 1.105 75 Y CB 1.903 40.356 38.460 -0.013 0.000 1.258 75 Y HN 1.248 nan 8.280 nan 0.000 0.478 76 A N 3.058 125.980 122.820 0.170 0.000 2.455 76 A HA 0.567 4.889 4.320 0.004 0.000 0.300 76 A C -2.152 175.534 177.584 0.170 0.000 1.040 76 A CA -0.726 51.355 52.037 0.073 0.000 0.697 76 A CB 1.435 20.438 19.000 0.004 0.000 1.265 76 A HN 0.916 nan 8.150 nan 0.000 0.407 77 L N 2.153 123.471 121.223 0.159 0.000 2.375 77 L HA 0.419 4.761 4.340 0.004 0.000 0.276 77 L C 1.204 178.123 176.870 0.081 0.000 1.162 77 L CA 0.225 55.143 54.840 0.130 0.000 0.991 77 L CB 0.226 42.362 42.059 0.129 0.000 1.315 77 L HN 0.907 nan 8.230 nan 0.000 0.431 78 E N 3.800 124.043 120.200 0.071 0.000 2.153 78 E HA 0.100 4.453 4.350 0.004 0.000 0.194 78 E C 0.068 176.697 176.600 0.050 0.000 0.988 78 E CA 1.191 57.622 56.400 0.051 0.000 0.811 78 E CB 0.288 30.015 29.700 0.047 0.000 0.746 78 E HN 0.676 nan 8.360 nan 0.000 0.466 79 A N -0.774 122.083 122.820 0.061 0.000 2.604 79 A HA 0.631 4.954 4.320 0.004 0.000 0.295 79 A C -2.005 175.627 177.584 0.080 0.000 1.067 79 A CA -0.597 51.477 52.037 0.061 0.000 0.683 79 A CB 1.303 20.335 19.000 0.053 0.000 1.281 79 A HN 0.168 nan 8.150 nan 0.000 0.407 80 L N 1.460 122.731 121.223 0.080 0.000 2.596 80 L HA 0.631 4.973 4.340 0.004 0.000 0.265 80 L C -0.742 176.193 176.870 0.107 0.000 0.962 80 L CA -0.093 54.808 54.840 0.103 0.000 0.891 80 L CB 1.457 43.569 42.059 0.087 0.000 1.248 80 L HN 0.887 nan 8.230 nan 0.000 0.410 81 K N 2.434 122.907 120.400 0.123 0.000 2.435 81 K HA 0.631 4.954 4.320 0.004 0.000 0.251 81 K C -1.005 175.671 176.600 0.128 0.000 0.954 81 K CA -0.793 55.561 56.287 0.111 0.000 0.820 81 K CB 2.259 34.790 32.500 0.052 0.000 1.292 81 K HN 0.472 nan 8.250 nan 0.000 0.436 82 E N 3.069 123.310 120.200 0.069 0.000 2.289 82 E HA 0.146 4.498 4.350 0.004 0.000 0.278 82 E C -0.800 175.682 176.600 -0.197 0.000 1.032 82 E CA -0.629 55.647 56.400 -0.206 0.000 0.854 82 E CB 0.709 30.288 29.700 -0.203 0.000 1.046 82 E HN 0.472 nan 8.360 nan 0.000 0.409 83 L N 6.284 127.340 121.223 -0.279 0.000 2.331 83 L HA 0.304 4.646 4.340 0.004 0.000 0.278 83 L C -1.731 175.042 176.870 -0.161 0.000 1.106 83 L CA -1.803 52.932 54.840 -0.175 0.000 0.824 83 L CB 0.433 42.392 42.059 -0.165 0.000 1.142 83 L HN 0.536 nan 8.230 nan 0.000 0.443 84 P HA 0.000 nan 4.420 nan 0.000 0.216 84 P CA 0.000 63.049 63.100 -0.084 0.000 0.800 84 P CB 0.000 31.666 31.700 -0.056 0.000 0.726