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 3nm7_1_D DATA FIRST_RESID 9 DATA SEQUENCE RGEVYSEKLF TESERTYFFN VKENRKGDYF LNIVESKRSP SGDFERHSIF DATA SEQUENCE VYEENINEFE SNLLKAIAVI KQKVST 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 9 R HA 0.000 nan 4.340 nan 0.000 0.000 9 R C 0.000 176.283 176.300 -0.028 0.000 0.000 9 R CA 0.000 56.086 56.100 -0.023 0.000 0.000 9 R CB 0.000 30.279 30.300 -0.036 0.000 0.000 10 G N 1.910 110.689 108.800 -0.035 0.000 2.189 10 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.267 10 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.267 10 G C -0.058 174.766 174.900 -0.126 0.000 0.975 10 G CA 0.900 45.965 45.100 -0.059 0.000 0.644 10 G HN 0.408 nan 8.290 nan 0.000 0.537 11 E N 0.247 120.381 120.200 -0.110 0.000 2.406 11 E HA 0.319 4.669 4.350 -0.000 0.000 0.258 11 E C 1.465 177.988 176.600 -0.127 0.000 1.043 11 E CA 0.068 56.391 56.400 -0.128 0.000 0.929 11 E CB 0.593 30.239 29.700 -0.089 0.000 0.969 11 E HN 0.157 nan 8.360 nan 0.000 0.462 12 V N 5.564 125.365 119.914 -0.189 0.000 2.599 12 V HA -0.026 4.093 4.120 -0.000 0.000 0.245 12 V C 0.181 176.281 176.094 0.011 0.000 1.046 12 V CA 0.882 63.082 62.300 -0.166 0.000 1.065 12 V CB -0.174 31.374 31.823 -0.458 0.000 0.703 12 V HN 0.649 nan 8.190 nan 0.000 0.464 13 Y N -1.048 119.168 120.300 -0.139 0.000 2.571 13 Y HA 0.643 5.193 4.550 -0.001 0.000 0.341 13 Y C -0.780 175.094 175.900 -0.043 0.000 1.076 13 Y CA -0.487 57.574 58.100 -0.065 0.000 1.029 13 Y CB 2.114 40.548 38.460 -0.043 0.000 1.308 13 Y HN -0.157 nan 8.280 nan 0.000 0.461 14 S N 3.748 119.144 115.700 -0.506 0.000 2.592 14 S HA 0.545 5.015 4.470 -0.000 0.000 0.275 14 S C -2.214 172.124 174.600 -0.437 0.000 1.169 14 S CA -0.601 57.419 58.200 -0.300 0.000 0.958 14 S CB 1.229 64.353 63.200 -0.127 0.000 1.095 14 S HN 0.655 nan 8.310 nan 0.000 0.471 15 E N 2.535 122.635 120.200 -0.167 0.000 2.331 15 E HA 0.454 4.804 4.350 -0.000 0.000 0.275 15 E C -1.310 175.382 176.600 0.153 0.000 0.895 15 E CA -0.656 55.708 56.400 -0.060 0.000 0.753 15 E CB 2.153 31.802 29.700 -0.086 0.000 1.216 15 E HN 0.618 nan 8.360 nan 0.000 0.434 16 K N 1.312 121.731 120.400 0.032 0.000 2.203 16 K HA 0.559 4.878 4.320 -0.000 0.000 0.251 16 K C -0.613 175.870 176.600 -0.195 0.000 0.944 16 K CA -1.046 55.135 56.287 -0.177 0.000 0.829 16 K CB 1.844 34.051 32.500 -0.488 0.000 1.125 16 K HN 0.120 nan 8.250 nan 0.000 0.430 17 L N 3.523 124.646 121.223 -0.166 0.000 2.324 17 L HA 0.433 4.773 4.340 -0.000 0.000 0.274 17 L C -1.564 175.225 176.870 -0.136 0.000 1.012 17 L CA -0.287 54.550 54.840 -0.006 0.000 0.859 17 L CB 0.158 42.397 42.059 0.300 0.000 1.224 17 L HN 0.412 nan 8.230 nan 0.000 0.429 18 F N 2.628 122.592 119.950 0.023 0.000 2.412 18 F HA 0.622 5.149 4.527 -0.001 0.000 0.348 18 F C 1.052 176.870 175.800 0.030 0.000 1.102 18 F CA -0.033 57.961 58.000 -0.010 0.000 1.196 18 F CB 1.582 40.577 39.000 -0.009 0.000 1.144 18 F HN 0.574 nan 8.300 nan 0.000 0.541 19 T N -1.039 113.632 114.554 0.196 0.000 2.893 19 T HA 0.423 4.773 4.350 -0.000 0.000 0.291 19 T C -0.562 174.205 174.700 0.111 0.000 1.028 19 T CA -1.043 61.142 62.100 0.142 0.000 0.995 19 T CB 1.422 70.368 68.868 0.131 0.000 1.051 19 T HN 0.579 nan 8.240 nan 0.000 0.470 20 E N 2.090 122.339 120.200 0.081 0.000 1.979 20 E HA 0.446 4.796 4.350 -0.000 0.000 0.285 20 E C -0.132 176.493 176.600 0.042 0.000 1.188 20 E CA -0.444 55.989 56.400 0.055 0.000 1.214 20 E CB 0.019 29.742 29.700 0.037 0.000 1.210 20 E HN 0.792 nan 8.360 nan 0.000 0.477 21 S N -0.193 115.532 115.700 0.041 0.000 2.636 21 S HA 0.048 4.517 4.470 -0.000 0.000 0.266 21 S C 0.746 175.353 174.600 0.011 0.000 1.147 21 S CA -1.020 57.194 58.200 0.023 0.000 0.815 21 S CB 0.903 64.118 63.200 0.026 0.000 1.119 21 S HN 0.267 nan 8.310 nan 0.000 0.470 22 E N 0.608 120.805 120.200 -0.005 0.000 2.455 22 E HA -0.154 4.195 4.350 -0.000 0.000 0.202 22 E C 0.082 176.655 176.600 -0.045 0.000 1.045 22 E CA 0.803 57.191 56.400 -0.020 0.000 0.872 22 E CB -0.335 29.344 29.700 -0.034 0.000 0.792 22 E HN 0.569 nan 8.360 nan 0.000 0.542 23 R N 0.773 121.218 120.500 -0.093 0.000 2.215 23 R HA 0.332 4.671 4.340 -0.000 0.000 0.336 23 R C -0.780 175.251 176.300 -0.448 0.000 0.996 23 R CA -0.080 55.862 56.100 -0.263 0.000 0.847 23 R CB 1.406 31.550 30.300 -0.260 0.000 1.127 23 R HN -0.087 nan 8.270 nan 0.000 0.465 24 T N 3.745 118.006 114.554 -0.489 0.000 2.771 24 T HA 0.340 4.689 4.350 -0.000 0.000 0.281 24 T C -0.845 173.314 174.700 -0.902 0.000 0.982 24 T CA -0.498 61.245 62.100 -0.596 0.000 0.978 24 T CB 0.471 69.099 68.868 -0.400 0.000 0.930 24 T HN 0.266 nan 8.240 nan 0.000 0.447 25 Y N 2.000 122.014 120.300 -0.477 0.000 2.342 25 Y HA 0.601 5.151 4.550 -0.001 0.000 0.334 25 Y C -0.266 175.222 175.900 -0.686 0.000 1.067 25 Y CA -1.503 56.297 58.100 -0.500 0.000 1.128 25 Y CB 0.764 39.014 38.460 -0.350 0.000 1.200 25 Y HN 0.528 nan 8.280 nan 0.000 0.464 26 F N 3.059 122.903 119.950 -0.176 0.000 2.444 26 F HA 0.503 5.030 4.527 -0.001 0.000 0.342 26 F C -0.912 174.744 175.800 -0.241 0.000 1.121 26 F CA -1.143 56.785 58.000 -0.119 0.000 0.997 26 F CB 0.783 39.713 39.000 -0.116 0.000 1.130 26 F HN 0.273 nan 8.300 nan 0.000 0.454 27 F N 2.896 122.949 119.950 0.172 0.000 2.347 27 F HA 0.347 4.874 4.527 -0.001 0.000 0.366 27 F C 0.117 176.033 175.800 0.194 0.000 1.107 27 F CA -0.749 57.346 58.000 0.158 0.000 1.058 27 F CB 0.763 39.866 39.000 0.171 0.000 1.236 27 F HN 0.410 nan 8.300 nan 0.000 0.456 28 N N 2.565 121.401 118.700 0.227 0.000 2.321 28 N HA 0.576 5.316 4.740 -0.000 0.000 0.299 28 N C -1.636 173.910 175.510 0.061 0.000 1.048 28 N CA -0.365 52.766 53.050 0.136 0.000 0.836 28 N CB 2.346 40.839 38.487 0.010 0.000 1.269 28 N HN 0.293 nan 8.380 nan 0.000 0.486 29 V N 3.063 122.992 119.914 0.025 0.000 2.487 29 V HA 0.489 4.609 4.120 -0.000 0.000 0.298 29 V C -0.216 175.659 176.094 -0.365 0.000 1.028 29 V CA -0.655 61.546 62.300 -0.164 0.000 0.860 29 V CB 1.541 33.281 31.823 -0.138 0.000 0.991 29 V HN 0.591 nan 8.190 nan 0.000 0.427 30 K N 2.470 122.468 120.400 -0.670 0.000 2.395 30 K HA 0.648 4.968 4.320 -0.000 0.000 0.247 30 K C -0.896 175.207 176.600 -0.827 0.000 0.973 30 K CA -0.775 55.039 56.287 -0.787 0.000 0.828 30 K CB 2.757 34.687 32.500 -0.950 0.000 1.272 30 K HN 0.746 nan 8.250 nan 0.000 0.439 31 E N 1.831 121.763 120.200 -0.447 0.000 2.171 31 E HA 0.135 4.485 4.350 -0.000 0.000 0.271 31 E C -0.814 175.847 176.600 0.101 0.000 0.916 31 E CA -0.798 55.536 56.400 -0.110 0.000 0.774 31 E CB 0.831 30.504 29.700 -0.045 0.000 1.128 31 E HN 0.596 nan 8.360 nan 0.000 0.403 32 N N 3.308 122.182 118.700 0.290 0.000 2.476 32 N HA 0.158 4.898 4.740 -0.000 0.000 0.287 32 N C 0.757 176.364 175.510 0.162 0.000 1.262 32 N CA -0.257 52.970 53.050 0.295 0.000 0.980 32 N CB 0.436 39.120 38.487 0.329 0.000 1.163 32 N HN 0.473 nan 8.380 nan 0.000 0.592 33 R N -0.163 120.406 120.500 0.114 0.000 2.112 33 R HA -0.121 4.218 4.340 -0.000 0.000 0.242 33 R C 1.627 177.969 176.300 0.070 0.000 1.137 33 R CA 1.855 57.998 56.100 0.073 0.000 0.944 33 R CB -0.326 30.003 30.300 0.048 0.000 0.857 33 R HN 0.602 nan 8.270 nan 0.000 0.435 34 K N -0.890 119.553 120.400 0.072 0.000 2.360 34 K HA -0.054 4.266 4.320 -0.000 0.000 0.201 34 K C 1.125 177.770 176.600 0.075 0.000 1.046 34 K CA 0.988 57.310 56.287 0.059 0.000 0.945 34 K CB 0.194 32.721 32.500 0.045 0.000 0.750 34 K HN 0.561 nan 8.250 nan 0.000 0.464 35 G N 2.165 111.035 108.800 0.116 0.000 2.144 35 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 35 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 35 G C -0.600 174.415 174.900 0.192 0.000 0.988 35 G CA -0.175 45.012 45.100 0.144 0.000 0.659 35 G HN 0.228 nan 8.290 nan 0.000 0.522 36 D N 0.143 120.668 120.400 0.209 0.000 2.308 36 D HA 0.417 5.057 4.640 -0.000 0.000 0.251 36 D C 0.586 177.148 176.300 0.437 0.000 1.127 36 D CA 0.119 54.267 54.000 0.247 0.000 0.876 36 D CB 0.512 41.433 40.800 0.201 0.000 1.176 36 D HN 0.382 nan 8.370 nan 0.000 0.446 37 Y N 1.195 121.576 120.300 0.135 0.000 2.307 37 Y HA 0.359 4.909 4.550 -0.000 0.000 0.324 37 Y C 0.368 176.413 175.900 0.241 0.000 1.238 37 Y CA -1.004 57.149 58.100 0.089 0.000 1.280 37 Y CB 0.917 39.392 38.460 0.025 0.000 1.248 37 Y HN 0.281 nan 8.280 nan 0.000 0.508 38 F N 0.963 121.034 119.950 0.201 0.000 2.619 38 F HA 0.574 5.101 4.527 -0.001 0.000 0.308 38 F C -2.079 173.769 175.800 0.080 0.000 1.097 38 F CA -1.498 56.593 58.000 0.152 0.000 0.953 38 F CB 0.690 39.799 39.000 0.182 0.000 1.287 38 F HN 0.224 nan 8.300 nan 0.000 0.446 39 L N 2.722 124.071 121.223 0.210 0.000 2.343 39 L HA 0.532 4.872 4.340 -0.000 0.000 0.275 39 L C -0.994 175.882 176.870 0.009 0.000 1.056 39 L CA -0.190 54.675 54.840 0.041 0.000 0.804 39 L CB 1.526 43.560 42.059 -0.042 0.000 1.203 39 L HN 0.905 nan 8.230 nan 0.000 0.440 40 N N 4.682 123.316 118.700 -0.109 0.000 2.461 40 N HA 0.463 5.203 4.740 -0.000 0.000 0.284 40 N C -1.610 173.745 175.510 -0.257 0.000 1.049 40 N CA -0.542 52.295 53.050 -0.355 0.000 0.889 40 N CB 1.105 39.387 38.487 -0.341 0.000 1.365 40 N HN 0.582 nan 8.380 nan 0.000 0.499 41 I N 3.732 124.120 120.570 -0.302 0.000 2.389 41 I HA 0.316 4.486 4.170 -0.000 0.000 0.288 41 I C -0.166 175.834 176.117 -0.195 0.000 0.999 41 I CA -0.976 60.174 61.300 -0.251 0.000 1.129 41 I CB 1.748 39.624 38.000 -0.207 0.000 1.288 41 I HN 0.225 nan 8.210 nan 0.000 0.444 42 V N 4.474 124.321 119.914 -0.113 0.000 2.769 42 V HA 0.576 4.696 4.120 -0.000 0.000 0.312 42 V C -0.774 175.384 176.094 0.106 0.000 1.061 42 V CA -0.377 61.936 62.300 0.021 0.000 0.931 42 V CB 2.001 33.865 31.823 0.069 0.000 1.010 42 V HN 0.871 nan 8.190 nan 0.000 0.433 43 E N 3.470 123.759 120.200 0.149 0.000 2.129 43 E HA 0.482 4.832 4.350 -0.000 0.000 0.268 43 E C -1.107 175.556 176.600 0.105 0.000 0.900 43 E CA -0.379 56.082 56.400 0.102 0.000 0.755 43 E CB 1.693 31.521 29.700 0.213 0.000 1.117 43 E HN 0.817 nan 8.360 nan 0.000 0.410 44 S N 4.411 120.118 115.700 0.012 0.000 2.429 44 S HA 0.269 4.738 4.470 -0.000 0.000 0.302 44 S C -0.787 173.866 174.600 0.089 0.000 1.115 44 S CA -0.652 57.630 58.200 0.138 0.000 1.095 44 S CB 0.606 63.986 63.200 0.299 0.000 0.987 44 S HN 0.453 nan 8.310 nan 0.000 0.474 45 K N 3.911 124.394 120.400 0.138 0.000 2.358 45 K HA 0.320 4.640 4.320 -0.000 0.000 0.260 45 K C -0.528 176.075 176.600 0.004 0.000 0.956 45 K CA -0.673 55.652 56.287 0.064 0.000 0.834 45 K CB 0.903 33.454 32.500 0.084 0.000 1.102 45 K HN 0.573 nan 8.250 nan 0.000 0.431 46 R N 2.965 123.396 120.500 -0.116 0.000 2.196 46 R HA 0.129 4.469 4.340 -0.000 0.000 0.340 46 R C -0.430 175.712 176.300 -0.262 0.000 1.043 46 R CA -0.086 55.743 56.100 -0.451 0.000 0.883 46 R CB 0.955 30.922 30.300 -0.554 0.000 1.078 46 R HN 0.539 nan 8.270 nan 0.000 0.462 47 S N 4.559 120.112 115.700 -0.245 0.000 2.584 47 S HA 0.085 4.555 4.470 -0.000 0.000 0.270 47 S C -1.462 173.058 174.600 -0.134 0.000 1.346 47 S CA -1.345 56.772 58.200 -0.138 0.000 1.018 47 S CB 1.067 64.205 63.200 -0.102 0.000 0.899 47 S HN 0.563 nan 8.310 nan 0.000 0.542 48 P HA -0.148 nan 4.420 nan 0.000 0.217 48 P C 1.564 178.820 177.300 -0.073 0.000 1.151 48 P CA 1.489 64.548 63.100 -0.068 0.000 0.849 48 P CB -0.142 31.533 31.700 -0.043 0.000 0.787 49 S N -1.909 113.747 115.700 -0.072 0.000 2.419 49 S HA 0.013 4.482 4.470 -0.000 0.000 0.233 49 S C 1.764 176.314 174.600 -0.083 0.000 1.016 49 S CA 1.224 59.387 58.200 -0.063 0.000 0.974 49 S CB -1.338 61.832 63.200 -0.049 0.000 0.786 49 S HN 0.341 nan 8.310 nan 0.000 0.492 50 G N 0.619 109.331 108.800 -0.146 0.000 2.168 50 G HA2 -0.128 3.831 3.960 -0.000 0.000 0.197 50 G HA3 -0.128 3.831 3.960 -0.000 0.000 0.197 50 G C -0.526 174.196 174.900 -0.296 0.000 0.997 50 G CA -0.045 44.932 45.100 -0.206 0.000 0.658 50 G HN 0.535 nan 8.290 nan 0.000 0.513 51 D N -0.066 120.188 120.400 -0.244 0.000 2.313 51 D HA 0.544 5.184 4.640 -0.000 0.000 0.247 51 D C -0.205 175.899 176.300 -0.327 0.000 1.094 51 D CA 0.249 54.149 54.000 -0.166 0.000 0.925 51 D CB 0.838 41.603 40.800 -0.058 0.000 1.188 51 D HN 0.050 nan 8.370 nan 0.000 0.430 52 F N 0.805 120.754 119.950 -0.003 0.000 2.411 52 F HA 0.201 4.730 4.527 0.002 0.000 0.352 52 F C 1.040 176.821 175.800 -0.033 0.000 1.123 52 F CA -0.612 57.384 58.000 -0.007 0.000 1.044 52 F CB 1.273 40.274 39.000 0.002 0.000 1.135 52 F HN 0.023 nan 8.300 nan 0.000 0.461 53 E N 3.500 123.762 120.200 0.103 0.000 2.146 53 E HA 0.377 4.726 4.350 -0.000 0.000 0.282 53 E C -0.516 176.018 176.600 -0.111 0.000 0.989 53 E CA -0.726 55.653 56.400 -0.035 0.000 0.799 53 E CB 1.166 30.873 29.700 0.012 0.000 1.088 53 E HN 0.493 nan 8.360 nan 0.000 0.397 54 R N 2.596 122.948 120.500 -0.246 0.000 2.393 54 R HA 0.272 4.612 4.340 -0.000 0.000 0.315 54 R C -0.927 175.140 176.300 -0.390 0.000 0.952 54 R CA -0.588 55.391 56.100 -0.202 0.000 0.842 54 R CB 0.797 31.052 30.300 -0.075 0.000 1.163 54 R HN 0.508 nan 8.270 nan 0.000 0.450 55 H N 1.014 120.112 119.070 0.047 0.000 2.551 55 H HA 0.234 4.790 4.556 -0.001 0.000 0.321 55 H C -0.734 174.602 175.328 0.012 0.000 1.028 55 H CA -0.363 55.707 56.048 0.036 0.000 1.215 55 H CB 2.154 31.941 29.762 0.042 0.000 1.414 55 H HN 0.363 nan 8.280 nan 0.000 0.480 56 S N 4.263 120.009 115.700 0.077 0.000 2.502 56 S HA 0.564 5.034 4.470 -0.000 0.000 0.304 56 S C -0.447 174.115 174.600 -0.063 0.000 1.097 56 S CA -0.643 57.532 58.200 -0.041 0.000 1.045 56 S CB 0.548 63.721 63.200 -0.045 0.000 1.019 56 S HN 0.500 nan 8.310 nan 0.000 0.481 57 I N 4.486 124.932 120.570 -0.207 0.000 2.465 57 I HA 0.479 4.648 4.170 -0.000 0.000 0.291 57 I C -1.263 174.618 176.117 -0.392 0.000 1.014 57 I CA -0.645 60.559 61.300 -0.160 0.000 1.093 57 I CB 1.613 39.576 38.000 -0.061 0.000 1.267 57 I HN 0.547 nan 8.210 nan 0.000 0.431 58 F N 5.324 125.183 119.950 -0.151 0.000 2.480 58 F HA 0.635 5.162 4.527 -0.000 0.000 0.329 58 F C -0.243 175.358 175.800 -0.333 0.000 1.091 58 F CA -0.785 57.093 58.000 -0.205 0.000 0.972 58 F CB 1.997 40.832 39.000 -0.275 0.000 1.150 58 F HN -0.054 nan 8.300 nan 0.000 0.467 59 V N 3.366 123.190 119.914 -0.150 0.000 2.569 59 V HA 0.304 4.424 4.120 -0.000 0.000 0.301 59 V C -0.879 175.201 176.094 -0.023 0.000 1.044 59 V CA -1.184 60.965 62.300 -0.250 0.000 0.874 59 V CB 1.083 32.557 31.823 -0.580 0.000 1.002 59 V HN 0.482 nan 8.190 nan 0.000 0.424 60 Y N 1.296 121.629 120.300 0.054 0.000 2.326 60 Y HA 0.151 4.701 4.550 0.000 0.000 0.333 60 Y C 1.726 177.689 175.900 0.106 0.000 1.240 60 Y CA -0.095 58.065 58.100 0.100 0.000 1.365 60 Y CB 0.539 39.025 38.460 0.044 0.000 1.289 60 Y HN 0.764 nan 8.280 nan 0.000 0.548 61 E N 1.269 121.663 120.200 0.323 0.000 2.086 61 E HA -0.291 4.058 4.350 -0.000 0.000 0.200 61 E C 1.797 178.487 176.600 0.150 0.000 1.012 61 E CA 1.783 58.307 56.400 0.206 0.000 0.812 61 E CB 0.075 29.880 29.700 0.176 0.000 0.743 61 E HN 0.850 nan 8.360 nan 0.000 0.453 62 E N -0.058 120.224 120.200 0.136 0.000 2.333 62 E HA -0.192 4.158 4.350 -0.000 0.000 0.198 62 E C 0.693 177.360 176.600 0.111 0.000 1.007 62 E CA 1.267 57.721 56.400 0.091 0.000 0.845 62 E CB -0.345 29.379 29.700 0.041 0.000 0.766 62 E HN 0.377 nan 8.360 nan 0.000 0.507 63 N N -0.168 118.627 118.700 0.157 0.000 2.205 63 N HA 0.128 4.868 4.740 -0.000 0.000 0.201 63 N C 1.321 176.941 175.510 0.183 0.000 1.128 63 N CA -0.213 52.935 53.050 0.164 0.000 0.867 63 N CB 0.258 38.858 38.487 0.188 0.000 0.996 63 N HN -0.031 nan 8.380 nan 0.000 0.503 64 I N 1.683 122.349 120.570 0.161 0.000 2.208 64 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 64 I C 1.639 177.867 176.117 0.184 0.000 1.097 64 I CA 1.436 62.840 61.300 0.173 0.000 1.363 64 I CB -0.089 37.990 38.000 0.132 0.000 1.051 64 I HN 0.198 nan 8.210 nan 0.000 0.413 65 N N 0.278 119.055 118.700 0.129 0.000 2.142 65 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 65 N C 1.775 177.344 175.510 0.098 0.000 1.023 65 N CA 1.391 54.499 53.050 0.097 0.000 0.852 65 N CB -0.284 38.242 38.487 0.065 0.000 0.998 65 N HN 0.520 nan 8.380 nan 0.000 0.424 66 E N -0.165 120.103 120.200 0.112 0.000 2.107 66 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 66 E C 1.598 178.259 176.600 0.101 0.000 0.982 66 E CA 0.408 56.864 56.400 0.093 0.000 0.809 66 E CB -0.156 29.599 29.700 0.091 0.000 0.756 66 E HN 0.244 nan 8.360 nan 0.000 0.459 67 F N 2.252 122.225 119.950 0.040 0.000 2.075 67 F HA -0.193 4.334 4.527 -0.001 0.000 0.297 67 F C 2.341 178.159 175.800 0.029 0.000 1.113 67 F CA 1.807 59.829 58.000 0.037 0.000 1.218 67 F CB -0.039 38.990 39.000 0.049 0.000 0.984 67 F HN -0.084 nan 8.300 nan 0.000 0.472 68 E N -0.037 120.252 120.200 0.149 0.000 2.058 68 E HA -0.242 4.107 4.350 -0.000 0.000 0.194 68 E C 2.306 178.876 176.600 -0.050 0.000 0.997 68 E CA 1.824 58.257 56.400 0.055 0.000 0.801 68 E CB -0.261 29.507 29.700 0.114 0.000 0.746 68 E HN 0.530 nan 8.360 nan 0.000 0.450 69 S N 0.436 116.121 115.700 -0.024 0.000 2.382 69 S HA -0.116 4.353 4.470 -0.000 0.000 0.228 69 S C 1.778 176.332 174.600 -0.077 0.000 1.027 69 S CA 1.047 59.225 58.200 -0.037 0.000 0.991 69 S CB -0.334 62.859 63.200 -0.012 0.000 0.823 69 S HN 0.248 nan 8.310 nan 0.000 0.469 70 N N 1.172 119.801 118.700 -0.118 0.000 2.216 70 N HA 0.021 4.761 4.740 -0.000 0.000 0.183 70 N C 1.659 177.043 175.510 -0.210 0.000 1.017 70 N CA 1.058 54.019 53.050 -0.148 0.000 0.861 70 N CB -0.432 37.962 38.487 -0.155 0.000 0.986 70 N HN 0.302 nan 8.380 nan 0.000 0.428 71 L N 1.858 122.885 121.223 -0.326 0.000 2.017 71 L HA -0.024 4.315 4.340 -0.000 0.000 0.208 71 L C 2.151 178.927 176.870 -0.158 0.000 1.073 71 L CA 1.235 55.888 54.840 -0.312 0.000 0.745 71 L CB -0.929 40.883 42.059 -0.412 0.000 0.894 71 L HN 0.107 nan 8.230 nan 0.000 0.432 72 L N -0.773 120.381 121.223 -0.116 0.000 2.042 72 L HA -0.271 4.068 4.340 -0.000 0.000 0.210 72 L C 2.564 179.397 176.870 -0.062 0.000 1.076 72 L CA 1.494 56.293 54.840 -0.068 0.000 0.749 72 L CB -0.561 41.470 42.059 -0.047 0.000 0.893 72 L HN 0.265 nan 8.230 nan 0.000 0.432 73 K N -0.244 120.115 120.400 -0.068 0.000 2.097 73 K HA -0.114 4.205 4.320 -0.000 0.000 0.205 73 K C 2.197 178.764 176.600 -0.054 0.000 1.050 73 K CA 1.262 57.517 56.287 -0.053 0.000 0.938 73 K CB -0.157 32.312 32.500 -0.051 0.000 0.718 73 K HN 0.296 nan 8.250 nan 0.000 0.442 74 A N 1.232 124.009 122.820 -0.072 0.000 1.898 74 A HA -0.059 4.260 4.320 -0.000 0.000 0.214 74 A C 2.051 179.603 177.584 -0.053 0.000 1.183 74 A CA 0.916 52.915 52.037 -0.063 0.000 0.622 74 A CB -0.409 18.544 19.000 -0.079 0.000 0.824 74 A HN 0.133 nan 8.150 nan 0.000 0.444 75 I N -0.013 120.522 120.570 -0.058 0.000 2.286 75 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 75 I C 2.922 179.018 176.117 -0.035 0.000 1.115 75 I CA 0.984 62.256 61.300 -0.046 0.000 1.392 75 I CB -0.298 37.674 38.000 -0.046 0.000 1.065 75 I HN 0.358 nan 8.210 nan 0.000 0.418 76 A N 0.454 123.253 122.820 -0.035 0.000 1.933 76 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 76 A C 2.432 180.002 177.584 -0.023 0.000 1.175 76 A CA 1.633 53.654 52.037 -0.027 0.000 0.628 76 A CB -0.899 18.086 19.000 -0.026 0.000 0.814 76 A HN 0.251 nan 8.150 nan 0.000 0.444 77 V N 0.167 120.065 119.914 -0.025 0.000 2.332 77 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 77 V C 2.410 178.493 176.094 -0.018 0.000 1.055 77 V CA 2.107 64.394 62.300 -0.021 0.000 1.038 77 V CB -0.660 31.149 31.823 -0.023 0.000 0.651 77 V HN 0.587 nan 8.190 nan 0.000 0.450 78 I N -0.495 120.063 120.570 -0.021 0.000 2.142 78 I HA -0.255 3.914 4.170 -0.000 0.000 0.240 78 I C 2.561 178.669 176.117 -0.014 0.000 1.078 78 I CA 1.687 62.977 61.300 -0.017 0.000 1.343 78 I CB -0.424 37.564 38.000 -0.020 0.000 1.046 78 I HN 0.236 nan 8.210 nan 0.000 0.405 79 K N 0.192 120.582 120.400 -0.016 0.000 2.103 79 K HA -0.244 4.075 4.320 -0.000 0.000 0.207 79 K C 2.185 178.778 176.600 -0.011 0.000 1.048 79 K CA 1.182 57.461 56.287 -0.013 0.000 0.930 79 K CB -0.199 32.292 32.500 -0.015 0.000 0.716 79 K HN 0.349 nan 8.250 nan 0.000 0.444 80 Q N 1.181 120.974 119.800 -0.012 0.000 2.124 80 Q HA -0.184 4.155 4.340 -0.000 0.000 0.202 80 Q C 2.151 178.146 176.000 -0.008 0.000 0.977 80 Q CA 1.311 57.108 55.803 -0.010 0.000 0.850 80 Q CB 0.131 28.862 28.738 -0.011 0.000 0.901 80 Q HN 0.149 nan 8.270 nan 0.000 0.429 81 K N 0.228 120.623 120.400 -0.008 0.000 2.001 81 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 81 K C 1.992 178.589 176.600 -0.005 0.000 1.048 81 K CA 1.404 57.687 56.287 -0.007 0.000 0.932 81 K CB -0.272 32.224 32.500 -0.007 0.000 0.715 81 K HN 0.123 nan 8.250 nan 0.000 0.437 82 V N 1.504 121.415 119.914 -0.005 0.000 2.287 82 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 82 V C 2.178 178.270 176.094 -0.003 0.000 1.053 82 V CA 2.148 64.446 62.300 -0.003 0.000 1.027 82 V CB -0.574 31.247 31.823 -0.003 0.000 0.646 82 V HN 0.295 nan 8.190 nan 0.000 0.447 83 S N -0.882 114.816 115.700 -0.004 0.000 2.603 83 S HA 0.005 4.475 4.470 -0.000 0.000 0.229 83 S C 0.821 175.419 174.600 -0.003 0.000 0.972 83 S CA 0.533 58.730 58.200 -0.004 0.000 0.935 83 S CB -0.249 62.948 63.200 -0.005 0.000 0.769 83 S HN 0.726 nan 8.310 nan 0.000 0.536 84 T N 0.000 114.552 114.554 -0.003 0.000 3.816 84 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 84 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 84 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 84 T HN 0.000 nan 8.240 nan 0.000 0.658