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 2x3d_1_A DATA FIRST_RESID 0 DATA SEQUENCE GMAIRRLVLD VLKPIRGTSI VDLAERISKL DGVEGVNISV TDMDVETMGL DATA SEQUENCE MIIIEGTSLN FDDIRKMLEE EGCAIHSIDE VVSGNRIIEG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.902 174.900 0.004 0.000 0.946 0 G CA 0.000 45.102 45.100 0.002 0.000 0.502 1 M N 1.491 121.093 119.600 0.003 0.000 2.337 1 M HA 0.435 4.914 4.480 -0.002 0.000 0.256 1 M C 1.691 177.994 176.300 0.005 0.000 1.075 1 M CA 0.506 55.808 55.300 0.004 0.000 1.024 1 M CB -0.646 31.956 32.600 0.003 0.000 1.429 1 M HN 1.681 nan 8.290 nan 0.000 0.497 2 A N 1.279 124.101 122.820 0.004 0.000 5.483 2 A HA -0.249 4.070 4.320 -0.002 0.000 0.309 2 A C 0.349 177.934 177.584 0.002 0.000 1.898 2 A CA 0.875 52.914 52.037 0.004 0.000 0.716 2 A CB -1.616 17.391 19.000 0.011 0.000 1.309 2 A HN 0.333 nan 8.150 nan 0.000 0.380 3 I N 1.687 122.262 120.570 0.007 0.000 2.471 3 I HA 0.276 4.445 4.170 -0.002 0.000 0.286 3 I C 1.498 177.620 176.117 0.008 0.000 1.079 3 I CA 0.451 61.753 61.300 0.003 0.000 1.398 3 I CB 0.747 38.755 38.000 0.014 0.000 1.403 3 I HN 0.592 nan 8.210 nan 0.000 0.530 4 R N 4.473 124.974 120.500 0.001 0.000 2.257 4 R HA 0.258 4.597 4.340 -0.002 0.000 0.195 4 R C 0.645 176.949 176.300 0.006 0.000 0.921 4 R CA 0.211 56.314 56.100 0.004 0.000 1.069 4 R CB 0.522 30.823 30.300 0.000 0.000 1.115 4 R HN 0.529 nan 8.270 nan 0.000 0.571 5 R N 0.511 121.011 120.500 -0.000 0.000 2.564 5 R HA 0.460 4.799 4.340 -0.002 0.000 0.284 5 R C -1.536 174.761 176.300 -0.004 0.000 1.031 5 R CA -0.443 55.659 56.100 0.002 0.000 0.904 5 R CB 1.316 31.615 30.300 -0.001 0.000 1.199 5 R HN -0.065 nan 8.270 nan 0.000 0.443 6 L N 4.168 125.398 121.223 0.012 0.000 2.362 6 L HA 0.545 4.884 4.340 -0.002 0.000 0.275 6 L C -0.801 176.082 176.870 0.021 0.000 0.998 6 L CA -1.078 53.769 54.840 0.011 0.000 0.820 6 L CB 2.311 44.405 42.059 0.059 0.000 1.270 6 L HN 0.297 nan 8.230 nan 0.000 0.415 7 V N 5.078 124.998 119.914 0.009 0.000 2.334 7 V HA 0.441 4.560 4.120 -0.002 0.000 0.281 7 V C -0.106 176.006 176.094 0.030 0.000 1.016 7 V CA -0.358 61.953 62.300 0.019 0.000 0.832 7 V CB 1.509 33.337 31.823 0.009 0.000 0.999 7 V HN 0.503 nan 8.190 nan 0.000 0.439 8 L N 3.620 124.874 121.223 0.051 0.000 2.322 8 L HA 0.605 4.944 4.340 -0.002 0.000 0.281 8 L C -0.459 176.452 176.870 0.067 0.000 1.014 8 L CA -0.588 54.295 54.840 0.071 0.000 0.815 8 L CB 2.026 44.147 42.059 0.104 0.000 1.247 8 L HN 0.471 nan 8.230 nan 0.000 0.421 9 D N 2.791 123.238 120.400 0.080 0.000 2.359 9 D HA 0.407 5.046 4.640 -0.002 0.000 0.230 9 D C -0.957 175.414 176.300 0.119 0.000 1.118 9 D CA -0.082 53.978 54.000 0.101 0.000 0.844 9 D CB 1.438 42.325 40.800 0.146 0.000 1.059 9 D HN 0.070 nan 8.370 nan 0.000 0.493 10 V N 4.687 124.650 119.914 0.083 0.000 2.680 10 V HA 0.421 4.540 4.120 -0.002 0.000 0.309 10 V C 0.126 176.245 176.094 0.043 0.000 1.052 10 V CA -0.866 61.476 62.300 0.070 0.000 0.908 10 V CB 1.984 33.839 31.823 0.052 0.000 1.001 10 V HN 0.446 nan 8.190 nan 0.000 0.431 11 L N 4.358 125.603 121.223 0.037 0.000 2.295 11 L HA 0.639 4.978 4.340 -0.002 0.000 0.285 11 L C -0.163 176.712 176.870 0.009 0.000 1.035 11 L CA -0.245 54.600 54.840 0.008 0.000 0.806 11 L CB 1.458 43.516 42.059 -0.001 0.000 1.214 11 L HN 0.569 nan 8.230 nan 0.000 0.426 12 K N 4.297 124.698 120.400 0.001 0.000 2.464 12 K HA 0.536 4.855 4.320 -0.002 0.000 0.253 12 K C -2.689 173.909 176.600 -0.003 0.000 0.933 12 K CA -1.912 54.375 56.287 0.001 0.000 0.801 12 K CB 2.586 35.088 32.500 0.003 0.000 1.271 12 K HN 0.109 nan 8.250 nan 0.000 0.430 13 P HA 0.011 nan 4.420 nan 0.000 0.265 13 P C 0.598 177.896 177.300 -0.004 0.000 1.193 13 P CA 0.124 63.222 63.100 -0.004 0.000 0.765 13 P CB 0.446 32.144 31.700 -0.003 0.000 0.823 14 I N 2.264 122.831 120.570 -0.005 0.000 2.502 14 I HA -0.225 3.944 4.170 -0.002 0.000 0.258 14 I C 0.926 177.041 176.117 -0.003 0.000 1.172 14 I CA 1.394 62.691 61.300 -0.004 0.000 1.430 14 I CB 0.026 38.023 38.000 -0.005 0.000 1.086 14 I HN 0.429 nan 8.210 nan 0.000 0.440 15 R N -1.112 119.386 120.500 -0.003 0.000 2.774 15 R HA 0.760 5.099 4.340 -0.002 0.000 0.272 15 R C -0.191 176.108 176.300 -0.002 0.000 1.000 15 R CA -0.325 55.774 56.100 -0.002 0.000 0.906 15 R CB 1.328 31.627 30.300 -0.002 0.000 1.227 15 R HN 0.003 nan 8.270 nan 0.000 0.468 16 G N 0.191 108.990 108.800 -0.002 0.000 2.249 16 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.089 16 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.089 16 G C -1.121 173.778 174.900 -0.002 0.000 1.206 16 G CA -0.421 44.677 45.100 -0.002 0.000 1.190 16 G HN 0.655 nan 8.290 nan 0.000 0.454 17 T N 2.308 116.861 114.554 -0.002 0.000 2.784 17 T HA 0.473 4.822 4.350 -0.002 0.000 0.291 17 T C 1.056 175.756 174.700 -0.001 0.000 0.942 17 T CA 0.794 62.893 62.100 -0.002 0.000 1.161 17 T CB 0.665 69.532 68.868 -0.003 0.000 0.885 17 T HN 1.401 nan 8.240 nan 0.000 0.534 18 S N 3.479 119.178 115.700 -0.001 0.000 2.573 18 S HA 0.101 4.570 4.470 -0.002 0.000 0.277 18 S C 1.687 176.288 174.600 0.001 0.000 1.346 18 S CA -0.769 57.431 58.200 0.000 0.000 1.034 18 S CB -0.011 63.190 63.200 0.000 0.000 0.879 18 S HN 0.727 nan 8.310 nan 0.000 0.528 19 I N 0.485 121.056 120.570 0.002 0.000 2.614 19 I HA -0.028 4.141 4.170 -0.002 0.000 0.258 19 I C 1.615 177.734 176.117 0.003 0.000 1.189 19 I CA 0.745 62.047 61.300 0.003 0.000 1.462 19 I CB -0.536 37.467 38.000 0.004 0.000 1.092 19 I HN 0.461 nan 8.210 nan 0.000 0.442 20 V N 2.128 122.044 119.914 0.003 0.000 2.270 20 V HA -0.235 3.884 4.120 -0.002 0.000 0.245 20 V C 2.303 178.398 176.094 0.002 0.000 1.043 20 V CA 2.331 64.632 62.300 0.003 0.000 1.014 20 V CB -0.819 31.005 31.823 0.002 0.000 0.645 20 V HN 0.448 nan 8.190 nan 0.000 0.447 21 D N -0.123 120.278 120.400 0.001 0.000 2.144 21 D HA -0.151 4.487 4.640 -0.002 0.000 0.199 21 D C 1.992 178.292 176.300 0.000 0.000 0.984 21 D CA 1.129 55.129 54.000 0.000 0.000 0.834 21 D CB -0.168 40.632 40.800 -0.001 0.000 0.955 21 D HN 0.319 nan 8.370 nan 0.000 0.465 22 L N 1.098 122.321 121.223 0.001 0.000 2.056 22 L HA -0.060 4.279 4.340 -0.002 0.000 0.207 22 L C 2.189 179.061 176.870 0.003 0.000 1.078 22 L CA 1.643 56.484 54.840 0.001 0.000 0.749 22 L CB -0.756 41.304 42.059 0.002 0.000 0.901 22 L HN -0.052 nan 8.230 nan 0.000 0.433 23 A N -0.874 121.948 122.820 0.005 0.000 1.933 23 A HA -0.258 4.061 4.320 -0.002 0.000 0.218 23 A C 2.319 179.906 177.584 0.005 0.000 1.175 23 A CA 1.724 53.764 52.037 0.006 0.000 0.628 23 A CB -0.687 18.317 19.000 0.007 0.000 0.814 23 A HN 0.621 nan 8.150 nan 0.000 0.444 24 E N -0.271 119.931 120.200 0.004 0.000 2.047 24 E HA -0.198 4.151 4.350 -0.002 0.000 0.191 24 E C 2.247 178.848 176.600 0.002 0.000 0.987 24 E CA 1.101 57.503 56.400 0.003 0.000 0.799 24 E CB -0.114 29.587 29.700 0.002 0.000 0.752 24 E HN 0.588 nan 8.360 nan 0.000 0.449 25 R N 0.080 120.581 120.500 0.001 0.000 2.092 25 R HA -0.065 4.274 4.340 -0.002 0.000 0.231 25 R C 2.509 178.809 176.300 -0.001 0.000 1.119 25 R CA 1.403 57.502 56.100 -0.001 0.000 0.970 25 R CB -0.270 30.027 30.300 -0.004 0.000 0.864 25 R HN 0.314 nan 8.270 nan 0.000 0.440 26 I N 0.823 121.394 120.570 0.001 0.000 2.286 26 I HA -0.263 3.906 4.170 -0.002 0.000 0.248 26 I C 2.444 178.565 176.117 0.007 0.000 1.115 26 I CA 1.476 62.778 61.300 0.004 0.000 1.392 26 I CB -0.353 37.652 38.000 0.008 0.000 1.065 26 I HN 0.215 nan 8.210 nan 0.000 0.418 27 S N 0.541 116.245 115.700 0.007 0.000 2.474 27 S HA -0.116 4.353 4.470 -0.002 0.000 0.235 27 S C 1.756 176.360 174.600 0.006 0.000 0.997 27 S CA 0.692 58.897 58.200 0.008 0.000 0.949 27 S CB -0.327 62.877 63.200 0.007 0.000 0.766 27 S HN 0.434 nan 8.310 nan 0.000 0.517 28 K N 0.481 120.883 120.400 0.004 0.000 2.426 28 K HA 0.299 4.617 4.320 -0.002 0.000 0.193 28 K C 0.173 176.775 176.600 0.003 0.000 1.028 28 K CA -0.115 56.173 56.287 0.003 0.000 1.047 28 K CB -0.132 32.369 32.500 0.001 0.000 0.821 28 K HN 0.416 nan 8.250 nan 0.000 0.513 29 L N 1.962 123.187 121.223 0.004 0.000 2.467 29 L HA 0.004 4.343 4.340 -0.002 0.000 0.270 29 L C 0.244 177.118 176.870 0.007 0.000 1.205 29 L CA -0.257 54.586 54.840 0.004 0.000 0.828 29 L CB 0.235 42.298 42.059 0.005 0.000 1.101 29 L HN 0.070 nan 8.230 nan 0.000 0.479 30 D N 1.761 122.166 120.400 0.007 0.000 2.450 30 D HA 0.183 4.822 4.640 -0.002 0.000 0.247 30 D C 1.022 177.329 176.300 0.012 0.000 1.162 30 D CA 1.358 55.363 54.000 0.009 0.000 0.879 30 D CB 1.183 41.988 40.800 0.008 0.000 1.163 30 D HN 0.800 nan 8.370 nan 0.000 0.472 31 G N 1.415 110.222 108.800 0.012 0.000 2.241 31 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.244 31 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.244 31 G C 0.431 175.341 174.900 0.015 0.000 0.998 31 G CA 0.092 45.200 45.100 0.014 0.000 0.621 31 G HN 0.535 nan 8.290 nan 0.000 0.519 32 V N 1.372 121.296 119.914 0.015 0.000 2.521 32 V HA 0.332 4.451 4.120 -0.002 0.000 0.286 32 V C 1.218 177.319 176.094 0.013 0.000 1.034 32 V CA 1.074 63.384 62.300 0.016 0.000 1.045 32 V CB 1.356 33.189 31.823 0.017 0.000 0.974 32 V HN 0.506 nan 8.190 nan 0.000 0.480 33 E N 2.968 123.175 120.200 0.013 0.000 2.447 33 E HA 0.345 4.694 4.350 -0.002 0.000 0.204 33 E C 0.762 177.367 176.600 0.010 0.000 0.977 33 E CA 0.417 56.823 56.400 0.010 0.000 0.950 33 E CB 1.176 30.881 29.700 0.009 0.000 0.975 33 E HN 0.840 nan 8.360 nan 0.000 0.496 34 G N 0.488 109.295 108.800 0.012 0.000 2.655 34 G HA2 0.433 4.392 3.960 -0.002 0.000 0.296 34 G HA3 0.433 4.392 3.960 -0.002 0.000 0.296 34 G C -1.513 173.395 174.900 0.014 0.000 1.485 34 G CA -0.534 44.572 45.100 0.011 0.000 0.869 34 G HN -0.044 nan 8.290 nan 0.000 0.540 35 V N 1.744 121.666 119.914 0.013 0.000 2.656 35 V HA 0.617 4.736 4.120 -0.002 0.000 0.307 35 V C -0.761 175.341 176.094 0.013 0.000 1.051 35 V CA -1.183 61.127 62.300 0.015 0.000 0.893 35 V CB 2.062 33.894 31.823 0.015 0.000 0.999 35 V HN 0.751 nan 8.190 nan 0.000 0.426 36 N N 4.497 123.206 118.700 0.015 0.000 2.483 36 N HA 0.510 5.249 4.740 -0.002 0.000 0.267 36 N C -1.393 174.126 175.510 0.015 0.000 0.998 36 N CA -0.326 52.732 53.050 0.013 0.000 0.918 36 N CB 1.503 39.997 38.487 0.012 0.000 1.215 36 N HN 0.675 nan 8.380 nan 0.000 0.500 37 I N 2.352 122.930 120.570 0.013 0.000 2.339 37 I HA 0.262 4.431 4.170 -0.002 0.000 0.290 37 I C 0.059 176.183 176.117 0.011 0.000 0.994 37 I CA -0.560 60.748 61.300 0.014 0.000 1.191 37 I CB 1.562 39.569 38.000 0.013 0.000 1.343 37 I HN 0.484 nan 8.210 nan 0.000 0.458 38 S N 5.040 120.747 115.700 0.012 0.000 2.548 38 S HA 0.620 5.089 4.470 -0.002 0.000 0.286 38 S C -0.707 173.899 174.600 0.009 0.000 1.098 38 S CA -0.835 57.371 58.200 0.010 0.000 0.930 38 S CB 2.020 65.226 63.200 0.009 0.000 1.070 38 S HN 0.221 nan 8.310 nan 0.000 0.480 39 V N 3.270 123.188 119.914 0.007 0.000 2.455 39 V HA 0.262 4.381 4.120 -0.002 0.000 0.273 39 V C 1.705 177.801 176.094 0.004 0.000 1.045 39 V CA 0.399 62.702 62.300 0.005 0.000 0.976 39 V CB 0.485 32.309 31.823 0.002 0.000 0.993 39 V HN 1.201 nan 8.190 nan 0.000 0.475 40 T N 0.427 114.983 114.554 0.004 0.000 2.983 40 T HA 0.128 4.477 4.350 -0.002 0.000 0.250 40 T C 0.290 174.990 174.700 -0.001 0.000 1.037 40 T CA 0.684 62.786 62.100 0.004 0.000 1.142 40 T CB 0.191 69.064 68.868 0.007 0.000 0.876 40 T HN 0.750 nan 8.240 nan 0.000 0.455 41 D N 0.649 121.046 120.400 -0.005 0.000 2.692 41 D HA 0.469 5.108 4.640 -0.002 0.000 0.290 41 D C -1.041 175.252 176.300 -0.011 0.000 1.281 41 D CA -0.939 53.056 54.000 -0.009 0.000 0.804 41 D CB 1.044 41.837 40.800 -0.012 0.000 1.331 41 D HN 0.548 nan 8.370 nan 0.000 0.432 42 M N -0.880 118.713 119.600 -0.012 0.000 2.325 42 M HA 0.494 4.973 4.480 -0.002 0.000 0.285 42 M C -1.732 174.560 176.300 -0.013 0.000 1.119 42 M CA -0.811 54.481 55.300 -0.013 0.000 0.959 42 M CB 2.762 35.357 32.600 -0.009 0.000 1.737 42 M HN 0.084 nan 8.290 nan 0.000 0.486 43 D N 1.840 122.230 120.400 -0.016 0.000 2.348 43 D HA 0.194 4.833 4.640 -0.002 0.000 0.272 43 D C 1.595 177.888 176.300 -0.011 0.000 1.237 43 D CA 0.136 54.127 54.000 -0.015 0.000 1.042 43 D CB 1.128 41.917 40.800 -0.018 0.000 1.117 43 D HN 0.645 nan 8.370 nan 0.000 0.548 44 V N -1.590 118.318 119.914 -0.010 0.000 2.427 44 V HA -0.138 3.981 4.120 -0.002 0.000 0.248 44 V C 1.589 177.679 176.094 -0.007 0.000 1.051 44 V CA 2.062 64.357 62.300 -0.008 0.000 1.048 44 V CB -0.763 31.056 31.823 -0.007 0.000 0.666 44 V HN 0.694 nan 8.190 nan 0.000 0.456 45 E N 1.369 121.564 120.200 -0.009 0.000 2.541 45 E HA 0.180 4.529 4.350 -0.002 0.000 0.219 45 E C 0.743 177.338 176.600 -0.009 0.000 0.922 45 E CA 0.522 56.917 56.400 -0.008 0.000 1.095 45 E CB 0.523 30.219 29.700 -0.007 0.000 1.112 45 E HN 0.682 nan 8.360 nan 0.000 0.516 46 T N -1.275 113.271 114.554 -0.012 0.000 2.906 46 T HA 0.612 4.961 4.350 -0.002 0.000 0.295 46 T C -0.614 174.077 174.700 -0.015 0.000 1.061 46 T CA -0.851 61.240 62.100 -0.014 0.000 1.000 46 T CB 2.142 70.998 68.868 -0.020 0.000 1.103 46 T HN 0.101 nan 8.240 nan 0.000 0.486 47 M N 2.079 121.671 119.600 -0.013 0.000 2.243 47 M HA 0.586 5.065 4.480 -0.002 0.000 0.324 47 M C 0.034 176.327 176.300 -0.012 0.000 1.031 47 M CA -0.503 54.791 55.300 -0.010 0.000 0.949 47 M CB 1.401 33.998 32.600 -0.005 0.000 1.615 47 M HN 1.040 nan 8.290 nan 0.000 0.430 48 G N 5.983 114.775 108.800 -0.014 0.000 2.320 48 G HA2 0.605 4.564 3.960 -0.002 0.000 0.300 48 G HA3 0.605 4.564 3.960 -0.002 0.000 0.300 48 G C -1.146 173.754 174.900 0.001 0.000 1.126 48 G CA -0.508 44.584 45.100 -0.013 0.000 0.896 48 G HN 0.686 nan 8.290 nan 0.000 0.436 49 L N 2.061 123.291 121.223 0.011 0.000 2.362 49 L HA 0.540 4.879 4.340 -0.002 0.000 0.271 49 L C -0.306 176.581 176.870 0.027 0.000 1.002 49 L CA -1.077 53.773 54.840 0.017 0.000 0.818 49 L CB 2.494 44.564 42.059 0.018 0.000 1.298 49 L HN 0.394 nan 8.230 nan 0.000 0.420 50 M N 4.113 123.728 119.600 0.025 0.000 2.066 50 M HA 0.479 4.958 4.480 -0.002 0.000 0.340 50 M C -0.928 175.389 176.300 0.028 0.000 1.053 50 M CA -0.029 55.289 55.300 0.030 0.000 0.983 50 M CB 0.679 33.294 32.600 0.025 0.000 1.520 50 M HN 0.316 nan 8.290 nan 0.000 0.428 51 I N 6.579 127.171 120.570 0.035 0.000 2.328 51 I HA 0.360 4.529 4.170 -0.002 0.000 0.287 51 I C -0.683 175.456 176.117 0.036 0.000 1.012 51 I CA -0.384 60.937 61.300 0.035 0.000 1.195 51 I CB 0.675 38.699 38.000 0.041 0.000 1.350 51 I HN 0.601 nan 8.210 nan 0.000 0.464 52 I N 7.536 128.123 120.570 0.028 0.000 2.312 52 I HA 0.412 4.581 4.170 -0.002 0.000 0.290 52 I C -0.184 175.950 176.117 0.027 0.000 1.008 52 I CA -0.429 60.887 61.300 0.026 0.000 1.226 52 I CB 1.132 39.143 38.000 0.018 0.000 1.371 52 I HN 0.389 nan 8.210 nan 0.000 0.468 53 I N 6.297 126.887 120.570 0.033 0.000 2.378 53 I HA 0.406 4.575 4.170 -0.002 0.000 0.291 53 I C -0.147 175.987 176.117 0.027 0.000 0.992 53 I CA -0.532 60.788 61.300 0.033 0.000 1.154 53 I CB 1.573 39.602 38.000 0.049 0.000 1.315 53 I HN 0.559 nan 8.210 nan 0.000 0.448 54 E N 3.761 123.974 120.200 0.021 0.000 2.277 54 E HA 0.803 5.152 4.350 -0.002 0.000 0.266 54 E C -0.182 176.428 176.600 0.017 0.000 0.901 54 E CA -0.713 55.697 56.400 0.017 0.000 0.782 54 E CB 3.005 32.712 29.700 0.012 0.000 1.228 54 E HN 0.858 nan 8.360 nan 0.000 0.424 55 G N 0.583 109.393 108.800 0.015 0.000 2.441 55 G HA2 0.232 4.191 3.960 -0.002 0.000 0.225 55 G HA3 0.232 4.191 3.960 -0.002 0.000 0.225 55 G C -1.288 173.620 174.900 0.013 0.000 1.200 55 G CA -0.520 44.588 45.100 0.014 0.000 0.947 55 G HN 0.374 nan 8.290 nan 0.000 0.484 56 T N 1.013 115.575 114.554 0.014 0.000 2.886 56 T HA 0.542 4.891 4.350 -0.002 0.000 0.292 56 T C 0.455 175.165 174.700 0.016 0.000 1.012 56 T CA 0.617 62.725 62.100 0.012 0.000 0.982 56 T CB 1.320 70.193 68.868 0.009 0.000 1.018 56 T HN 2.222 nan 8.240 nan 0.000 0.451 57 S N 2.084 117.793 115.700 0.016 0.000 3.378 57 S HA -0.184 4.285 4.470 -0.002 0.000 0.365 57 S C 0.223 174.840 174.600 0.029 0.000 0.951 57 S CA 0.067 58.279 58.200 0.020 0.000 1.274 57 S CB -2.048 61.162 63.200 0.017 0.000 0.915 57 S HN 0.680 nan 8.310 nan 0.000 0.513 58 L N 1.281 122.526 121.223 0.036 0.000 2.499 58 L HA 0.179 4.518 4.340 -0.002 0.000 0.273 58 L C 1.141 178.055 176.870 0.073 0.000 1.195 58 L CA -0.014 54.857 54.840 0.052 0.000 0.882 58 L CB 0.154 42.250 42.059 0.062 0.000 1.133 58 L HN 0.495 nan 8.230 nan 0.000 0.483 59 N N 2.751 121.492 118.700 0.069 0.000 2.469 59 N HA -0.010 4.729 4.740 -0.002 0.000 0.239 59 N C 0.502 176.077 175.510 0.109 0.000 1.053 59 N CA -0.135 52.962 53.050 0.077 0.000 0.937 59 N CB 0.557 39.067 38.487 0.037 0.000 1.163 59 N HN 0.496 nan 8.380 nan 0.000 0.509 60 F N 3.895 123.845 119.950 0.000 0.000 2.171 60 F HA -0.117 4.409 4.527 -0.000 0.000 0.300 60 F C 1.444 177.244 175.800 0.000 0.000 1.090 60 F CA 1.345 59.346 58.000 0.000 0.000 1.293 60 F CB 0.207 39.206 39.000 -0.001 0.000 1.013 60 F HN 0.427 nan 8.300 nan 0.000 0.486 61 D N 0.452 120.798 120.400 -0.089 0.000 2.104 61 D HA -0.193 4.446 4.640 -0.002 0.000 0.194 61 D C 1.886 178.080 176.300 -0.176 0.000 0.994 61 D CA 1.685 55.581 54.000 -0.172 0.000 0.830 61 D CB -0.526 40.248 40.800 -0.044 0.000 0.959 61 D HN 0.326 nan 8.370 nan 0.000 0.452 62 D N 0.258 120.598 120.400 -0.099 0.000 2.117 62 D HA -0.081 4.558 4.640 -0.002 0.000 0.197 62 D C 2.352 178.587 176.300 -0.108 0.000 0.987 62 D CA 0.395 54.348 54.000 -0.079 0.000 0.829 62 D CB -0.276 40.503 40.800 -0.035 0.000 0.961 62 D HN 0.274 nan 8.370 nan 0.000 0.460 63 I N 0.716 121.210 120.570 -0.126 0.000 2.179 63 I HA -0.241 3.928 4.170 -0.002 0.000 0.242 63 I C 2.636 178.635 176.117 -0.196 0.000 1.088 63 I CA 0.898 62.128 61.300 -0.116 0.000 1.357 63 I CB -0.181 37.791 38.000 -0.046 0.000 1.051 63 I HN -0.057 nan 8.210 nan 0.000 0.409 64 R N 1.606 121.868 120.500 -0.398 0.000 2.081 64 R HA -0.235 4.104 4.340 -0.002 0.000 0.235 64 R C 2.311 178.487 176.300 -0.207 0.000 1.131 64 R CA 1.791 57.655 56.100 -0.393 0.000 0.960 64 R CB -0.243 29.662 30.300 -0.658 0.000 0.856 64 R HN 0.216 nan 8.270 nan 0.000 0.436 65 K N 0.375 120.670 120.400 -0.176 0.000 2.057 65 K HA -0.201 4.118 4.320 -0.002 0.000 0.207 65 K C 2.224 178.779 176.600 -0.076 0.000 1.049 65 K CA 1.920 58.144 56.287 -0.105 0.000 0.931 65 K CB -0.152 32.297 32.500 -0.085 0.000 0.714 65 K HN 0.266 nan 8.250 nan 0.000 0.440 66 M N 0.755 120.310 119.600 -0.074 0.000 2.117 66 M HA -0.165 4.314 4.480 -0.002 0.000 0.262 66 M C 1.774 178.049 176.300 -0.042 0.000 1.065 66 M CA 1.436 56.708 55.300 -0.048 0.000 1.114 66 M CB -0.003 32.572 32.600 -0.041 0.000 1.361 66 M HN 0.146 nan 8.290 nan 0.000 0.408 67 L N -0.044 121.148 121.223 -0.052 0.000 2.046 67 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 67 L C 2.329 179.181 176.870 -0.030 0.000 1.077 67 L CA 1.526 56.345 54.840 -0.035 0.000 0.747 67 L CB -0.818 41.220 42.059 -0.035 0.000 0.896 67 L HN 0.384 nan 8.230 nan 0.000 0.432 68 E N 0.139 120.314 120.200 -0.041 0.000 2.051 68 E HA -0.254 4.095 4.350 -0.002 0.000 0.192 68 E C 2.083 178.669 176.600 -0.023 0.000 0.991 68 E CA 1.382 57.763 56.400 -0.031 0.000 0.799 68 E CB -0.094 29.583 29.700 -0.039 0.000 0.748 68 E HN 0.506 nan 8.360 nan 0.000 0.449 69 E N 0.498 120.682 120.200 -0.027 0.000 2.160 69 E HA -0.177 4.172 4.350 -0.002 0.000 0.195 69 E C 1.433 178.024 176.600 -0.015 0.000 0.991 69 E CA 0.757 57.145 56.400 -0.020 0.000 0.810 69 E CB 0.086 29.773 29.700 -0.022 0.000 0.742 69 E HN 0.174 nan 8.360 nan 0.000 0.466 70 E N -0.599 119.592 120.200 -0.015 0.000 2.445 70 E HA 0.048 4.397 4.350 -0.002 0.000 0.189 70 E C 0.945 177.540 176.600 -0.007 0.000 1.069 70 E CA 0.509 56.903 56.400 -0.010 0.000 0.871 70 E CB 0.778 30.472 29.700 -0.009 0.000 0.991 70 E HN 0.380 nan 8.360 nan 0.000 0.481 71 G N 0.846 109.641 108.800 -0.008 0.000 2.143 71 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.249 71 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.249 71 G C 0.430 175.329 174.900 -0.002 0.000 0.981 71 G CA 0.219 45.316 45.100 -0.005 0.000 0.665 71 G HN 0.334 nan 8.290 nan 0.000 0.528 72 C N 0.581 119.880 119.300 -0.003 0.000 2.364 72 C HA 0.910 5.369 4.460 -0.002 0.000 0.356 72 C C 0.905 175.900 174.990 0.008 0.000 1.201 72 C CA 0.161 59.181 59.018 0.004 0.000 2.227 72 C CB 1.164 28.907 27.740 0.005 0.000 2.387 72 C HN 1.225 nan 8.230 nan 0.000 0.546 73 A N 1.911 124.743 122.820 0.021 0.000 2.355 73 A HA 0.778 5.097 4.320 -0.002 0.000 0.317 73 A C -0.667 176.953 177.584 0.060 0.000 1.094 73 A CA -0.450 51.608 52.037 0.035 0.000 0.764 73 A CB 0.436 19.461 19.000 0.042 0.000 1.230 73 A HN 0.824 nan 8.150 nan 0.000 0.448 74 I N 3.527 124.138 120.570 0.067 0.000 2.308 74 I HA 0.079 4.248 4.170 -0.002 0.000 0.293 74 I C 1.495 177.686 176.117 0.123 0.000 1.078 74 I CA -0.069 61.290 61.300 0.099 0.000 1.292 74 I CB 0.543 38.610 38.000 0.112 0.000 1.423 74 I HN 0.979 nan 8.210 nan 0.000 0.493 75 H N 4.746 123.838 119.070 0.036 0.000 2.403 75 H HA 0.040 4.595 4.556 -0.001 0.000 0.298 75 H C 0.426 175.773 175.328 0.032 0.000 1.059 75 H CA 0.736 56.801 56.048 0.029 0.000 1.363 75 H CB 0.767 30.542 29.762 0.021 0.000 1.410 75 H HN 0.558 nan 8.280 nan 0.000 0.528 76 S N -0.201 115.479 115.700 -0.033 0.000 2.548 76 S HA 0.297 4.766 4.470 -0.002 0.000 0.278 76 S C -1.208 173.391 174.600 -0.001 0.000 1.150 76 S CA -0.791 57.353 58.200 -0.094 0.000 0.907 76 S CB 0.857 63.965 63.200 -0.153 0.000 1.108 76 S HN 0.253 nan 8.310 nan 0.000 0.459 77 I N 4.608 125.167 120.570 -0.018 0.000 2.294 77 I HA 0.268 4.437 4.170 -0.002 0.000 0.295 77 I C 0.390 176.481 176.117 -0.043 0.000 1.098 77 I CA -0.424 60.859 61.300 -0.029 0.000 1.277 77 I CB 0.783 38.723 38.000 -0.100 0.000 1.434 77 I HN 0.630 nan 8.210 nan 0.000 0.498 78 D N 4.152 124.540 120.400 -0.021 0.000 2.194 78 D HA -0.036 4.603 4.640 -0.002 0.000 0.204 78 D C 0.674 176.957 176.300 -0.028 0.000 0.964 78 D CA 1.143 55.131 54.000 -0.019 0.000 0.846 78 D CB 0.446 41.247 40.800 0.002 0.000 0.962 78 D HN 0.641 nan 8.370 nan 0.000 0.490 79 E N -0.241 119.939 120.200 -0.034 0.000 2.352 79 E HA 0.417 4.766 4.350 -0.002 0.000 0.280 79 E C -1.957 174.610 176.600 -0.055 0.000 0.930 79 E CA -0.626 55.751 56.400 -0.038 0.000 0.765 79 E CB 2.531 32.218 29.700 -0.022 0.000 1.219 79 E HN -0.187 nan 8.360 nan 0.000 0.434 80 V N 4.058 123.933 119.914 -0.065 0.000 2.760 80 V HA 0.670 4.789 4.120 -0.002 0.000 0.309 80 V C -1.698 174.365 176.094 -0.053 0.000 1.077 80 V CA -0.396 61.858 62.300 -0.076 0.000 0.910 80 V CB 1.965 33.711 31.823 -0.128 0.000 1.008 80 V HN 0.545 nan 8.190 nan 0.000 0.424 81 V N 5.234 125.124 119.914 -0.040 0.000 2.540 81 V HA 0.769 4.888 4.120 -0.002 0.000 0.302 81 V C -0.111 175.968 176.094 -0.025 0.000 1.035 81 V CA -0.201 62.082 62.300 -0.028 0.000 0.873 81 V CB 1.805 33.617 31.823 -0.018 0.000 0.992 81 V HN 0.980 nan 8.190 nan 0.000 0.428 82 S N 2.460 118.146 115.700 -0.023 0.000 2.549 82 S HA 0.959 5.428 4.470 -0.002 0.000 0.280 82 S C -0.121 174.472 174.600 -0.013 0.000 1.109 82 S CA 0.520 58.709 58.200 -0.018 0.000 0.905 82 S CB 1.734 64.920 63.200 -0.024 0.000 1.081 82 S HN 1.939 nan 8.310 nan 0.000 0.477 83 G N 3.558 112.353 108.800 -0.008 0.000 2.352 83 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.324 83 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.324 83 G C -0.085 174.813 174.900 -0.003 0.000 1.249 83 G CA -0.111 44.986 45.100 -0.006 0.000 1.053 83 G HN 0.586 nan 8.290 nan 0.000 0.492 84 N N 0.683 119.382 118.700 -0.003 0.000 2.270 84 N HA 0.044 4.783 4.740 -0.002 0.000 0.181 84 N C 1.249 176.758 175.510 -0.002 0.000 1.016 84 N CA 1.815 54.864 53.050 -0.002 0.000 0.870 84 N CB -0.217 38.269 38.487 -0.002 0.000 0.979 84 N HN 0.881 nan 8.380 nan 0.000 0.431 85 R N -0.748 119.750 120.500 -0.003 0.000 2.836 85 R HA 0.451 4.790 4.340 -0.002 0.000 0.269 85 R C -0.945 175.353 176.300 -0.004 0.000 1.010 85 R CA -0.753 55.346 56.100 -0.002 0.000 0.930 85 R CB 1.114 31.413 30.300 -0.002 0.000 1.218 85 R HN -0.273 nan 8.270 nan 0.000 0.473 86 I N 3.174 123.742 120.570 -0.003 0.000 2.363 86 I HA 0.145 4.314 4.170 -0.002 0.000 0.292 86 I C 0.078 176.192 176.117 -0.005 0.000 1.075 86 I CA -0.498 60.800 61.300 -0.004 0.000 1.333 86 I CB 0.276 38.275 38.000 -0.003 0.000 1.415 86 I HN 0.523 nan 8.210 nan 0.000 0.502 87 I N 6.229 126.795 120.570 -0.007 0.000 2.440 87 I HA 0.300 4.469 4.170 -0.002 0.000 0.294 87 I C 0.802 176.914 176.117 -0.008 0.000 0.995 87 I CA -0.629 60.667 61.300 -0.007 0.000 1.306 87 I CB 0.741 38.735 38.000 -0.009 0.000 1.407 87 I HN 0.426 nan 8.210 nan 0.000 0.501 88 E N 3.166 123.362 120.200 -0.007 0.000 2.280 88 E HA 0.612 4.961 4.350 -0.002 0.000 0.261 88 E C 0.177 176.772 176.600 -0.008 0.000 1.088 88 E CA -0.472 55.924 56.400 -0.006 0.000 0.915 88 E CB 1.665 31.363 29.700 -0.004 0.000 1.141 88 E HN 0.776 nan 8.360 nan 0.000 0.433 89 G N 0.000 108.795 108.800 -0.008 0.000 5.446 89 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 89 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 89 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925