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 1kpm_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.733 174.600 0.222 0.000 1.055 1 S CA 0.000 58.278 58.200 0.130 0.000 1.107 1 S CB 0.000 63.236 63.200 0.060 0.000 0.593 2 L N 0.798 122.181 121.223 0.267 0.000 2.265 2 L HA 0.204 4.545 4.340 0.001 0.000 0.215 2 L C 2.019 179.016 176.870 0.211 0.000 1.117 2 L CA 1.698 56.732 54.840 0.324 0.000 0.782 2 L CB -1.102 41.151 42.059 0.323 0.000 0.914 2 L HN 0.782 nan 8.230 nan 0.000 0.441 3 L N -0.498 120.802 121.223 0.128 0.000 1.989 3 L HA -0.210 4.131 4.340 0.001 0.000 0.211 3 L C 2.274 179.198 176.870 0.091 0.000 1.071 3 L CA 1.909 56.796 54.840 0.079 0.000 0.749 3 L CB -0.601 41.474 42.059 0.026 0.000 0.890 3 L HN 0.280 nan 8.230 nan 0.000 0.431 4 E N -1.029 119.197 120.200 0.044 0.000 2.046 4 E HA -0.173 4.178 4.350 0.001 0.000 0.190 4 E C 1.922 178.686 176.600 0.273 0.000 0.982 4 E CA 1.316 57.774 56.400 0.098 0.000 0.800 4 E CB -0.547 28.924 29.700 -0.382 0.000 0.756 4 E HN 0.458 nan 8.360 nan 0.000 0.449 5 F N 1.254 121.269 119.950 0.110 0.000 2.102 5 F HA -0.041 4.486 4.527 0.001 0.000 0.298 5 F C 2.153 177.992 175.800 0.066 0.000 1.105 5 F CA 1.716 59.779 58.000 0.105 0.000 1.239 5 F CB -0.927 38.172 39.000 0.165 0.000 0.991 5 F HN 0.061 nan 8.300 nan 0.000 0.474 6 G N -0.146 108.696 108.800 0.070 0.000 2.422 6 G HA2 -0.331 3.630 3.960 0.001 0.000 0.218 6 G HA3 -0.331 3.630 3.960 0.001 0.000 0.218 6 G C 1.823 176.724 174.900 0.002 0.000 1.146 6 G CA 0.904 45.973 45.100 -0.051 0.000 0.769 6 G HN 0.414 nan 8.290 nan 0.000 0.547 7 K N -0.332 120.124 120.400 0.095 0.000 2.057 7 K HA 0.039 4.360 4.320 0.001 0.000 0.206 7 K C 2.602 179.285 176.600 0.138 0.000 1.050 7 K CA 1.006 57.375 56.287 0.137 0.000 0.935 7 K CB -0.219 32.414 32.500 0.223 0.000 0.715 7 K HN 0.293 nan 8.250 nan 0.000 0.439 8 M N 0.518 120.188 119.600 0.117 0.000 2.117 8 M HA -0.177 4.303 4.480 0.001 0.000 0.262 8 M C 2.135 178.417 176.300 -0.031 0.000 1.065 8 M CA 1.581 56.890 55.300 0.015 0.000 1.114 8 M CB -0.310 32.248 32.600 -0.070 0.000 1.361 8 M HN 0.170 nan 8.290 nan 0.000 0.408 9 I N -0.012 120.493 120.570 -0.109 0.000 2.163 9 I HA -0.307 3.863 4.170 0.001 0.000 0.243 9 I C 2.411 178.498 176.117 -0.050 0.000 1.085 9 I CA 0.996 62.207 61.300 -0.148 0.000 1.347 9 I CB -0.414 37.412 38.000 -0.289 0.000 1.044 9 I HN 0.267 nan 8.210 nan 0.000 0.408 10 L N 0.907 122.118 121.223 -0.020 0.000 2.046 10 L HA -0.200 4.140 4.340 0.001 0.000 0.208 10 L C 2.364 179.243 176.870 0.015 0.000 1.077 10 L CA 1.884 56.728 54.840 0.006 0.000 0.747 10 L CB -0.628 41.441 42.059 0.017 0.000 0.896 10 L HN 0.203 nan 8.230 nan 0.000 0.432 11 E N -0.781 119.438 120.200 0.033 0.000 2.110 11 E HA -0.185 4.166 4.350 0.001 0.000 0.193 11 E C 1.859 178.474 176.600 0.024 0.000 0.988 11 E CA 1.251 57.676 56.400 0.042 0.000 0.804 11 E CB -0.048 29.703 29.700 0.085 0.000 0.745 11 E HN 0.560 nan 8.360 nan 0.000 0.458 12 E N -0.322 119.883 120.200 0.008 0.000 2.250 12 E HA -0.043 4.307 4.350 0.001 0.000 0.192 12 E C 2.001 178.602 176.600 0.001 0.000 0.986 12 E CA 1.356 57.755 56.400 -0.002 0.000 0.849 12 E CB 0.427 30.112 29.700 -0.024 0.000 0.797 12 E HN 0.347 nan 8.360 nan 0.000 0.482 13 T N -2.863 111.692 114.554 0.002 0.000 2.959 13 T HA 0.405 4.756 4.350 0.001 0.000 0.254 13 T C 1.019 175.710 174.700 -0.015 0.000 1.003 13 T CA 0.491 62.595 62.100 0.006 0.000 0.950 13 T CB 0.901 69.797 68.868 0.047 0.000 1.090 13 T HN 0.242 nan 8.240 nan 0.000 0.503 17 L N 2.143 123.357 121.223 -0.014 0.000 2.305 17 L HA 0.270 4.611 4.340 0.001 0.000 0.281 17 L C 1.523 178.413 176.870 0.033 0.000 1.085 17 L CA -0.105 54.740 54.840 0.010 0.000 0.813 17 L CB 1.310 43.374 42.059 0.008 0.000 1.157 17 L HN 1.003 nan 8.230 nan 0.000 0.436 18 A N 5.142 127.984 122.820 0.036 0.000 1.903 18 A HA -0.123 4.198 4.320 0.001 0.000 0.219 18 A C 0.993 178.616 177.584 0.065 0.000 1.191 18 A CA 1.378 53.439 52.037 0.041 0.000 0.638 18 A CB -0.435 18.538 19.000 -0.046 0.000 0.823 18 A HN 0.609 nan 8.150 nan 0.000 0.451 19 I N 0.375 120.992 120.570 0.078 0.000 2.339 19 I HA 0.229 4.400 4.170 0.001 0.000 0.290 19 I C -1.611 174.542 176.117 0.061 0.000 0.994 19 I CA -1.662 59.700 61.300 0.104 0.000 1.191 19 I CB 2.153 40.247 38.000 0.157 0.000 1.343 19 I HN 0.156 nan 8.210 nan 0.000 0.458 20 P HA 0.136 nan 4.420 nan 0.000 0.267 20 P C 0.966 178.263 177.300 -0.005 0.000 1.289 20 P CA 0.155 63.285 63.100 0.049 0.000 0.866 20 P CB 0.674 32.407 31.700 0.055 0.000 1.309 21 S N -0.246 115.405 115.700 -0.083 0.000 2.400 21 S HA -0.130 4.341 4.470 0.001 0.000 0.232 21 S C 0.718 174.994 174.600 -0.540 0.000 1.025 21 S CA 1.305 59.336 58.200 -0.282 0.000 0.993 21 S CB -0.660 62.263 63.200 -0.462 0.000 0.808 21 S HN 0.319 nan 8.310 nan 0.000 0.478 22 Y N -0.087 120.131 120.300 -0.137 0.000 2.707 22 Y HA 0.282 4.833 4.550 0.001 0.000 0.249 22 Y C 1.620 177.410 175.900 -0.183 0.000 1.166 22 Y CA -0.288 57.658 58.100 -0.257 0.000 1.184 22 Y CB 0.335 38.486 38.460 -0.515 0.000 1.240 22 Y HN 0.266 nan 8.280 nan 0.000 0.547 23 S N -2.422 113.265 115.700 -0.023 0.000 2.540 23 S HA 0.199 4.669 4.470 0.001 0.000 0.222 23 S C 0.730 175.329 174.600 -0.002 0.000 1.008 23 S CA 0.145 58.278 58.200 -0.113 0.000 0.939 23 S CB 0.490 63.727 63.200 0.062 0.000 0.865 23 S HN 0.046 nan 8.310 nan 0.000 0.499 24 S N 0.428 116.162 115.700 0.056 0.000 2.512 24 S HA 0.473 4.944 4.470 0.001 0.000 0.161 24 S C -1.528 173.136 174.600 0.107 0.000 1.383 24 S CA -0.551 57.703 58.200 0.090 0.000 1.248 24 S CB 0.107 63.366 63.200 0.099 0.000 1.488 24 S HN 0.504 nan 8.310 nan 0.000 0.382 25 Y N 1.437 121.696 120.300 -0.068 0.000 2.396 25 Y HA 0.547 5.098 4.550 0.001 0.000 0.332 25 Y C 0.465 176.271 175.900 -0.155 0.000 1.034 25 Y CA 0.514 58.535 58.100 -0.132 0.000 1.057 25 Y CB 1.182 39.502 38.460 -0.234 0.000 1.220 25 Y HN 0.701 nan 8.280 nan 0.000 0.440 26 G N 2.687 111.180 108.800 -0.512 0.000 2.578 26 G HA2 -0.326 3.635 3.960 0.001 0.000 0.275 26 G HA3 -0.326 3.635 3.960 0.001 0.000 0.275 26 G C 0.787 175.580 174.900 -0.177 0.000 1.271 26 G CA 0.062 44.799 45.100 -0.606 0.000 0.941 26 G HN 0.928 nan 8.290 nan 0.000 0.564 27 c N -1.600 116.914 118.600 -0.144 0.000 2.512 27 c HA 0.345 4.915 4.570 0.001 0.000 0.276 27 c C 2.118 175.993 174.090 -0.360 0.000 1.368 27 c CA 1.480 57.702 56.329 -0.178 0.000 1.755 27 c CB -1.036 41.322 42.510 -0.254 0.000 2.008 27 c HN 0.503 nan 8.230 nan 0.000 0.511 28 Y N -1.248 119.091 120.300 0.065 0.000 2.444 28 Y HA 0.236 4.787 4.550 0.001 0.000 0.252 28 Y C 1.390 177.333 175.900 0.071 0.000 1.091 28 Y CA -0.237 57.925 58.100 0.103 0.000 1.276 28 Y CB -0.145 38.424 38.460 0.181 0.000 1.170 28 Y HN 0.106 nan 8.280 nan 0.000 0.517 29 c N 2.262 120.972 118.600 0.184 0.000 2.311 29 c HA 0.673 5.244 4.570 0.001 0.000 0.357 29 c C 1.223 175.281 174.090 -0.054 0.000 1.086 29 c CA 0.435 56.828 56.329 0.107 0.000 1.486 29 c CB -1.592 41.006 42.510 0.147 0.000 1.974 29 c HN 0.809 nan 8.230 nan 0.000 0.508 30 G N 1.998 110.641 108.800 -0.262 0.000 2.480 30 G HA2 0.121 4.081 3.960 0.001 0.000 0.109 30 G HA3 0.121 4.081 3.960 0.001 0.000 0.109 30 G C -1.400 173.017 174.900 -0.806 0.000 1.172 30 G CA -0.461 44.255 45.100 -0.639 0.000 1.091 30 G HN 0.426 nan 8.290 nan 0.000 0.464 31 W N -0.024 121.359 121.300 0.138 0.000 2.967 31 W HA 0.521 5.182 4.660 0.002 0.000 0.342 31 W C 1.043 177.615 176.519 0.087 0.000 1.162 31 W CA 0.293 57.716 57.345 0.129 0.000 1.085 31 W CB 1.206 30.736 29.460 0.116 0.000 1.460 31 W HN 1.965 nan 8.180 nan 0.000 0.584 32 G N 0.965 109.954 108.800 0.315 0.000 2.341 32 G HA2 -0.182 3.779 3.960 0.001 0.000 0.292 32 G HA3 -0.182 3.779 3.960 0.001 0.000 0.292 32 G C 0.394 175.339 174.900 0.075 0.000 1.021 32 G CA 0.301 45.509 45.100 0.179 0.000 0.905 32 G HN 0.806 nan 8.290 nan 0.000 0.508 33 G N -0.257 108.577 108.800 0.056 0.000 2.432 33 G HA2 0.560 4.520 3.960 0.001 0.000 0.239 33 G HA3 0.560 4.520 3.960 0.001 0.000 0.239 33 G C 0.215 174.980 174.900 -0.225 0.000 1.291 33 G CA 0.598 45.571 45.100 -0.212 0.000 0.863 33 G HN 1.334 nan 8.290 nan 0.000 0.560 34 K N 0.869 120.947 120.400 -0.538 0.000 2.607 34 K HA 0.761 5.082 4.320 0.001 0.000 0.287 34 K C 0.083 176.561 176.600 -0.202 0.000 0.996 34 K CA -0.461 55.730 56.287 -0.161 0.000 0.876 34 K CB 1.232 33.719 32.500 -0.022 0.000 1.496 34 K HN 2.017 nan 8.250 nan 0.000 0.415 35 G N 0.266 109.104 108.800 0.063 0.000 2.587 35 G HA2 -0.106 3.854 3.960 0.001 0.000 0.212 35 G HA3 -0.106 3.854 3.960 0.001 0.000 0.212 35 G C -1.124 173.870 174.900 0.157 0.000 1.327 35 G CA -0.405 44.736 45.100 0.067 0.000 0.898 35 G HN 0.720 nan 8.290 nan 0.000 0.551 36 T N 3.466 118.063 114.554 0.073 0.000 2.767 36 T HA 0.599 4.949 4.350 0.001 0.000 0.284 36 T C -2.275 172.437 174.700 0.020 0.000 0.973 36 T CA -0.516 61.587 62.100 0.004 0.000 0.996 36 T CB 1.639 70.486 68.868 -0.036 0.000 0.927 36 T HN 0.492 nan 8.240 nan 0.000 0.456 37 P HA 0.051 nan 4.420 nan 0.000 0.264 37 P C 0.792 178.012 177.300 -0.133 0.000 1.183 37 P CA -0.154 62.937 63.100 -0.014 0.000 0.763 37 P CB 0.606 32.232 31.700 -0.123 0.000 0.807 38 K N 1.842 122.077 120.400 -0.275 0.000 2.228 38 K HA -0.001 4.320 4.320 0.001 0.000 0.202 38 K C 0.646 176.997 176.600 -0.414 0.000 1.051 38 K CA 1.355 57.358 56.287 -0.473 0.000 0.960 38 K CB -0.186 31.662 32.500 -1.086 0.000 0.743 38 K HN 0.670 nan 8.250 nan 0.000 0.458 39 D N -2.898 117.314 120.400 -0.312 0.000 2.946 39 D HA 0.203 4.844 4.640 0.001 0.000 0.337 39 D C 0.623 176.900 176.300 -0.039 0.000 1.332 39 D CA -0.079 53.837 54.000 -0.140 0.000 0.935 39 D CB 0.082 40.818 40.800 -0.107 0.000 1.440 39 D HN -0.173 nan 8.370 nan 0.000 0.540 40 A N -0.187 122.644 122.820 0.018 0.000 1.883 40 A HA -0.098 4.223 4.320 0.001 0.000 0.217 40 A C 1.996 179.633 177.584 0.087 0.000 1.186 40 A CA 2.782 54.848 52.037 0.049 0.000 0.624 40 A CB -1.424 17.612 19.000 0.062 0.000 0.822 40 A HN 0.614 nan 8.150 nan 0.000 0.444 41 T N -0.341 114.271 114.554 0.096 0.000 2.746 41 T HA -0.145 4.206 4.350 0.001 0.000 0.267 41 T C 1.722 176.507 174.700 0.142 0.000 1.039 41 T CA 1.673 63.837 62.100 0.106 0.000 1.142 41 T CB -0.408 68.387 68.868 -0.121 0.000 0.866 41 T HN 0.554 nan 8.240 nan 0.000 0.444 42 D N 0.686 121.165 120.400 0.133 0.000 2.178 42 D HA -0.039 4.601 4.640 0.001 0.000 0.201 42 D C 2.349 178.751 176.300 0.170 0.000 0.980 42 D CA 0.899 54.995 54.000 0.160 0.000 0.842 42 D CB -0.048 40.758 40.800 0.011 0.000 0.948 42 D HN 0.254 nan 8.370 nan 0.000 0.472 43 R N -0.605 119.955 120.500 0.101 0.000 2.115 43 R HA -0.052 4.289 4.340 0.001 0.000 0.230 43 R C 2.537 178.925 176.300 0.147 0.000 1.111 43 R CA 0.999 57.157 56.100 0.096 0.000 0.976 43 R CB -0.448 29.876 30.300 0.040 0.000 0.870 43 R HN 0.296 nan 8.270 nan 0.000 0.445 44 c N -0.219 118.479 118.600 0.163 0.000 2.413 44 c HA -0.163 4.408 4.570 0.001 0.000 0.276 44 c C 2.894 177.074 174.090 0.150 0.000 1.248 44 c CA 0.350 56.759 56.329 0.134 0.000 1.742 44 c CB -0.837 41.811 42.510 0.231 0.000 2.017 44 c HN 0.618 nan 8.230 nan 0.000 0.481 45 c N -0.106 118.672 118.600 0.298 0.000 2.440 45 c HA -0.098 4.473 4.570 0.001 0.000 0.278 45 c C 2.421 176.611 174.090 0.168 0.000 1.295 45 c CA 0.817 57.319 56.329 0.288 0.000 1.738 45 c CB -1.657 41.064 42.510 0.352 0.000 1.987 45 c HN 0.675 nan 8.230 nan 0.000 0.492 46 F N 1.950 121.853 119.950 -0.078 0.000 2.095 46 F HA -0.155 4.373 4.527 0.001 0.000 0.298 46 F C 2.216 177.871 175.800 -0.241 0.000 1.104 46 F CA 1.805 59.556 58.000 -0.415 0.000 1.232 46 F CB -0.649 37.953 39.000 -0.664 0.000 0.987 46 F HN 0.039 nan 8.300 nan 0.000 0.475 47 V N 0.497 120.286 119.914 -0.209 0.000 2.407 47 V HA -0.336 3.784 4.120 0.001 0.000 0.248 47 V C 2.588 178.502 176.094 -0.301 0.000 1.055 47 V CA 2.305 64.431 62.300 -0.289 0.000 1.049 47 V CB -1.110 30.653 31.823 -0.101 0.000 0.662 47 V HN 0.545 nan 8.190 nan 0.000 0.455 48 H N 0.019 118.890 119.070 -0.332 0.000 2.353 48 H HA -0.182 4.375 4.556 0.001 0.000 0.300 48 H C 2.126 177.129 175.328 -0.541 0.000 1.090 48 H CA 1.950 57.723 56.048 -0.457 0.000 1.327 48 H CB 0.138 29.645 29.762 -0.424 0.000 1.383 48 H HN 0.411 nan 8.280 nan 0.000 0.508 49 D N -0.028 120.145 120.400 -0.378 0.000 2.117 49 D HA -0.126 4.514 4.640 0.001 0.000 0.197 49 D C 2.503 178.613 176.300 -0.316 0.000 0.987 49 D CA 1.039 54.856 54.000 -0.306 0.000 0.829 49 D CB -0.681 40.052 40.800 -0.112 0.000 0.961 49 D HN 0.371 nan 8.370 nan 0.000 0.460 50 c N 0.136 118.460 118.600 -0.460 0.000 2.425 50 c HA -0.112 4.458 4.570 0.001 0.000 0.277 50 c C 3.011 176.947 174.090 -0.257 0.000 1.280 50 c CA -0.072 56.025 56.329 -0.388 0.000 1.744 50 c CB -0.998 41.192 42.510 -0.532 0.000 1.989 50 c HN 0.481 nan 8.230 nan 0.000 0.491 51 c N -0.084 118.336 118.600 -0.301 0.000 2.432 51 c HA -0.126 4.445 4.570 0.001 0.000 0.277 51 c C 2.673 176.701 174.090 -0.103 0.000 1.249 51 c CA 1.002 57.193 56.329 -0.228 0.000 1.725 51 c CB -1.442 40.879 42.510 -0.315 0.000 2.028 51 c HN 0.647 nan 8.230 nan 0.000 0.477 52 Y N 1.253 121.356 120.300 -0.328 0.000 2.274 52 Y HA 0.030 4.581 4.550 0.001 0.000 0.290 52 Y C 2.708 178.511 175.900 -0.162 0.000 1.145 52 Y CA 1.230 59.177 58.100 -0.255 0.000 1.203 52 Y CB -1.572 36.732 38.460 -0.260 0.000 0.984 52 Y HN 0.442 nan 8.280 nan 0.000 0.533 53 G N -0.013 108.793 108.800 0.009 0.000 2.462 53 G HA2 -0.265 3.695 3.960 0.001 0.000 0.220 53 G HA3 -0.265 3.695 3.960 0.001 0.000 0.220 53 G C 1.489 176.369 174.900 -0.034 0.000 1.121 53 G CA 0.857 45.944 45.100 -0.021 0.000 0.758 53 G HN 0.312 nan 8.290 nan 0.000 0.559 54 N N 0.160 118.832 118.700 -0.048 0.000 2.461 54 N HA 0.077 4.817 4.740 0.001 0.000 0.188 54 N C 0.559 176.043 175.510 -0.044 0.000 1.134 54 N CA 0.294 53.315 53.050 -0.048 0.000 0.878 54 N CB 0.245 38.697 38.487 -0.059 0.000 0.972 54 N HN 0.298 nan 8.380 nan 0.000 0.456 55 L N 1.743 122.939 121.223 -0.045 0.000 2.892 55 L HA 0.350 4.691 4.340 0.001 0.000 0.251 55 L C -2.166 174.670 176.870 -0.056 0.000 1.339 55 L CA -1.416 53.389 54.840 -0.058 0.000 0.900 55 L CB 0.780 42.788 42.059 -0.084 0.000 1.246 55 L HN -0.202 nan 8.230 nan 0.000 0.524 68 P HA -0.252 nan 4.420 nan 0.000 0.217 68 P C 1.295 178.555 177.300 -0.067 0.000 1.148 68 P CA 1.146 64.038 63.100 -0.346 0.000 0.828 68 P CB 0.429 31.453 31.700 -1.128 0.000 0.783 69 K N -0.087 120.312 120.400 -0.001 0.000 2.147 69 K HA -0.100 4.221 4.320 0.001 0.000 0.205 69 K C 1.559 178.201 176.600 0.070 0.000 1.049 69 K CA 1.918 58.265 56.287 0.099 0.000 0.936 69 K CB -0.095 32.465 32.500 0.101 0.000 0.722 69 K HN 0.208 nan 8.250 nan 0.000 0.446 70 S N -0.982 114.737 115.700 0.030 0.000 2.559 70 S HA 0.122 4.592 4.470 0.001 0.000 0.226 70 S C -0.327 174.286 174.600 0.021 0.000 1.030 70 S CA -0.606 57.609 58.200 0.026 0.000 0.956 70 S CB 0.278 63.487 63.200 0.015 0.000 0.900 70 S HN 0.087 nan 8.310 nan 0.000 0.510 71 D N 3.393 123.805 120.400 0.020 0.000 2.344 71 D HA 0.287 4.928 4.640 0.001 0.000 0.253 71 D C 0.130 176.477 176.300 0.077 0.000 1.255 71 D CA 0.241 54.267 54.000 0.043 0.000 0.894 71 D CB 0.533 41.353 40.800 0.033 0.000 1.067 71 D HN 0.361 nan 8.370 nan 0.000 0.492 72 R N 1.934 122.457 120.500 0.039 0.000 2.560 72 R HA 0.513 4.853 4.340 0.001 0.000 0.270 72 R C -0.336 176.003 176.300 0.066 0.000 1.074 72 R CA -0.582 55.496 56.100 -0.036 0.000 1.140 72 R CB 0.837 31.113 30.300 -0.040 0.000 1.073 72 R HN 0.458 nan 8.270 nan 0.000 0.527 73 Y N -2.268 118.074 120.300 0.071 0.000 2.725 73 Y HA 0.421 4.972 4.550 0.001 0.000 0.333 73 Y C -1.649 174.311 175.900 0.100 0.000 1.242 73 Y CA -1.623 56.520 58.100 0.071 0.000 1.059 73 Y CB 0.951 39.453 38.460 0.069 0.000 1.306 73 Y HN 0.439 nan 8.280 nan 0.000 0.454 74 K N 1.032 121.658 120.400 0.376 0.000 2.316 74 K HA 0.704 5.025 4.320 0.001 0.000 0.251 74 K C -1.902 174.933 176.600 0.391 0.000 0.934 74 K CA -0.672 55.767 56.287 0.253 0.000 0.802 74 K CB 2.867 35.426 32.500 0.098 0.000 1.171 74 K HN 0.970 nan 8.250 nan 0.000 0.426 75 Y N -0.695 119.726 120.300 0.201 0.000 2.588 75 Y HA 0.588 5.138 4.550 0.001 0.000 0.343 75 Y C -1.511 174.446 175.900 0.096 0.000 1.065 75 Y CA -1.057 57.139 58.100 0.161 0.000 1.038 75 Y CB 1.882 40.477 38.460 0.225 0.000 1.297 75 Y HN 0.829 nan 8.280 nan 0.000 0.467 76 K N 1.493 121.955 120.400 0.103 0.000 2.439 76 K HA 0.714 5.035 4.320 0.001 0.000 0.260 76 K C -1.462 175.217 176.600 0.131 0.000 1.032 76 K CA -1.343 54.928 56.287 -0.027 0.000 0.882 76 K CB 2.367 34.862 32.500 -0.008 0.000 1.420 76 K HN 0.796 nan 8.250 nan 0.000 0.455 77 R N 1.022 121.566 120.500 0.073 0.000 2.343 77 R HA 0.450 4.790 4.340 0.001 0.000 0.320 77 R C -1.156 175.178 176.300 0.057 0.000 0.956 77 R CA -0.940 55.221 56.100 0.102 0.000 0.836 77 R CB 1.887 32.246 30.300 0.098 0.000 1.151 77 R HN 0.331 nan 8.270 nan 0.000 0.450 78 V N 3.456 123.404 119.914 0.056 0.000 2.487 78 V HA 0.146 4.267 4.120 0.001 0.000 0.298 78 V C 0.393 176.504 176.094 0.029 0.000 1.028 78 V CA -0.823 61.498 62.300 0.035 0.000 0.860 78 V CB 1.495 33.337 31.823 0.032 0.000 0.991 78 V HN 0.922 nan 8.190 nan 0.000 0.427 79 N N 3.750 122.463 118.700 0.022 0.000 2.721 79 N HA -0.211 4.530 4.740 0.001 0.000 0.249 79 N C 1.099 176.621 175.510 0.020 0.000 1.072 79 N CA 1.849 54.910 53.050 0.017 0.000 0.710 79 N CB -1.046 37.450 38.487 0.014 0.000 0.993 79 N HN 1.710 nan 8.380 nan 0.000 0.547 80 G N -2.781 106.035 108.800 0.026 0.000 2.189 80 G HA2 -0.080 3.880 3.960 0.001 0.000 0.267 80 G HA3 -0.080 3.880 3.960 0.001 0.000 0.267 80 G C 0.306 175.227 174.900 0.036 0.000 0.975 80 G CA 1.075 46.193 45.100 0.029 0.000 0.644 80 G HN 1.460 nan 8.290 nan 0.000 0.537 81 A N -0.390 122.453 122.820 0.038 0.000 2.320 81 A HA 0.820 5.141 4.320 0.001 0.000 0.334 81 A C 0.316 177.939 177.584 0.066 0.000 1.147 81 A CA -0.692 51.367 52.037 0.037 0.000 0.820 81 A CB 0.875 19.887 19.000 0.020 0.000 1.218 81 A HN 0.672 nan 8.150 nan 0.000 0.482 82 I N 1.372 121.978 120.570 0.060 0.000 2.556 82 I HA 0.204 4.375 4.170 0.001 0.000 0.284 82 I C -0.649 175.518 176.117 0.084 0.000 1.114 82 I CA 0.144 61.504 61.300 0.099 0.000 1.418 82 I CB 0.960 38.946 38.000 -0.023 0.000 1.394 82 I HN 0.221 nan 8.210 nan 0.000 0.552 83 V N 6.540 126.547 119.914 0.154 0.000 2.407 83 V HA 0.186 4.307 4.120 0.001 0.000 0.291 83 V C -0.290 175.888 176.094 0.141 0.000 1.018 83 V CA -0.662 61.699 62.300 0.103 0.000 0.842 83 V CB 1.526 33.399 31.823 0.083 0.000 0.996 83 V HN 0.805 nan 8.190 nan 0.000 0.426 84 c N 5.169 123.809 118.600 0.066 0.000 2.416 84 c HA 0.273 4.844 4.570 0.001 0.000 0.355 84 c C 1.026 175.147 174.090 0.051 0.000 1.211 84 c CA -0.724 55.636 56.329 0.052 0.000 1.699 84 c CB -1.325 41.142 42.510 -0.072 0.000 2.310 84 c HN 0.817 nan 8.230 nan 0.000 0.539 85 E N 1.924 122.181 120.200 0.095 0.000 2.408 85 E HA 0.099 4.450 4.350 0.001 0.000 0.259 85 E C 0.263 176.887 176.600 0.041 0.000 1.110 85 E CA -0.204 56.235 56.400 0.065 0.000 0.929 85 E CB 0.691 30.438 29.700 0.077 0.000 0.971 85 E HN 0.474 nan 8.360 nan 0.000 0.438 89 T N -1.442 113.120 114.554 0.014 0.000 2.766 89 T HA 0.398 4.749 4.350 0.001 0.000 0.295 89 T C 1.731 176.423 174.700 -0.014 0.000 1.024 89 T CA 1.112 63.213 62.100 0.001 0.000 1.018 89 T CB 1.272 70.143 68.868 0.005 0.000 1.002 89 T HN 1.227 nan 8.240 nan 0.000 0.532 90 S N -0.596 115.092 115.700 -0.020 0.000 2.359 90 S HA -0.152 4.319 4.470 0.001 0.000 0.224 90 S C 2.191 176.764 174.600 -0.045 0.000 1.035 90 S CA 1.443 59.624 58.200 -0.033 0.000 1.018 90 S CB -1.084 62.098 63.200 -0.030 0.000 0.876 90 S HN 0.795 nan 8.310 nan 0.000 0.448 91 c N 1.384 119.960 118.600 -0.039 0.000 2.432 91 c HA -0.029 4.542 4.570 0.001 0.000 0.277 91 c C 2.619 176.675 174.090 -0.056 0.000 1.249 91 c CA 1.051 57.349 56.329 -0.051 0.000 1.725 91 c CB -1.531 40.956 42.510 -0.038 0.000 2.028 91 c HN 0.700 nan 8.230 nan 0.000 0.477 92 E N 0.598 120.785 120.200 -0.022 0.000 2.058 92 E HA -0.191 4.160 4.350 0.001 0.000 0.194 92 E C 1.993 178.502 176.600 -0.152 0.000 0.997 92 E CA 1.115 57.511 56.400 -0.006 0.000 0.801 92 E CB -0.253 29.492 29.700 0.075 0.000 0.746 92 E HN 0.605 nan 8.360 nan 0.000 0.450 93 N N 0.551 119.183 118.700 -0.113 0.000 2.142 93 N HA -0.111 4.629 4.740 0.001 0.000 0.186 93 N C 1.856 177.258 175.510 -0.180 0.000 1.023 93 N CA 0.897 53.859 53.050 -0.147 0.000 0.852 93 N CB -0.049 38.389 38.487 -0.083 0.000 0.998 93 N HN 0.114 nan 8.380 nan 0.000 0.424 94 R N 0.674 121.091 120.500 -0.139 0.000 2.081 94 R HA 0.040 4.381 4.340 0.001 0.000 0.235 94 R C 2.352 178.560 176.300 -0.154 0.000 1.131 94 R CA 0.843 56.867 56.100 -0.128 0.000 0.960 94 R CB -0.218 30.025 30.300 -0.095 0.000 0.856 94 R HN 0.227 nan 8.270 nan 0.000 0.436 95 I N -0.062 120.401 120.570 -0.179 0.000 2.226 95 I HA -0.350 3.821 4.170 0.001 0.000 0.245 95 I C 2.745 178.692 176.117 -0.283 0.000 1.100 95 I CA 0.902 62.107 61.300 -0.159 0.000 1.374 95 I CB -0.360 37.564 38.000 -0.128 0.000 1.057 95 I HN 0.350 nan 8.210 nan 0.000 0.413 96 c N 1.268 119.473 118.600 -0.657 0.000 2.429 96 c HA -0.152 4.419 4.570 0.001 0.000 0.277 96 c C 2.796 176.650 174.090 -0.392 0.000 1.262 96 c CA 1.120 56.898 56.329 -0.918 0.000 1.733 96 c CB -0.930 40.928 42.510 -1.086 0.000 2.010 96 c HN 0.438 nan 8.230 nan 0.000 0.483 97 E N -0.172 119.863 120.200 -0.275 0.000 2.106 97 E HA -0.150 4.201 4.350 0.001 0.000 0.192 97 E C 2.283 178.783 176.600 -0.166 0.000 0.984 97 E CA 1.446 57.735 56.400 -0.184 0.000 0.806 97 E CB -0.658 28.956 29.700 -0.143 0.000 0.750 97 E HN 0.765 nan 8.360 nan 0.000 0.458 98 c N 1.338 119.842 118.600 -0.159 0.000 2.446 98 c HA -0.111 4.460 4.570 0.001 0.000 0.277 98 c C 2.236 176.239 174.090 -0.146 0.000 1.275 98 c CA 0.592 56.822 56.329 -0.165 0.000 1.727 98 c CB -0.697 41.705 42.510 -0.180 0.000 2.010 98 c HN 0.390 nan 8.230 nan 0.000 0.486 99 D N 0.573 120.872 120.400 -0.169 0.000 2.117 99 D HA -0.120 4.521 4.640 0.001 0.000 0.198 99 D C 2.141 178.338 176.300 -0.173 0.000 0.982 99 D CA 1.019 54.821 54.000 -0.330 0.000 0.828 99 D CB -0.489 40.219 40.800 -0.153 0.000 0.967 99 D HN 0.536 nan 8.370 nan 0.000 0.464 100 K N 0.849 121.151 120.400 -0.164 0.000 2.026 100 K HA -0.115 4.206 4.320 0.001 0.000 0.208 100 K C 2.026 178.526 176.600 -0.167 0.000 1.048 100 K CA 1.378 57.568 56.287 -0.162 0.000 0.929 100 K CB -0.070 32.332 32.500 -0.164 0.000 0.713 100 K HN 0.017 nan 8.250 nan 0.000 0.439 101 A N 1.024 123.742 122.820 -0.169 0.000 1.908 101 A HA -0.121 4.200 4.320 0.001 0.000 0.218 101 A C 2.328 179.759 177.584 -0.254 0.000 1.181 101 A CA 1.974 53.907 52.037 -0.174 0.000 0.627 101 A CB -0.806 18.105 19.000 -0.148 0.000 0.818 101 A HN 0.524 nan 8.150 nan 0.000 0.445 102 A N -0.238 122.381 122.820 -0.335 0.000 1.873 102 A HA 0.214 4.535 4.320 0.001 0.000 0.215 102 A C 2.518 179.516 177.584 -0.976 0.000 1.186 102 A CA 1.968 53.612 52.037 -0.655 0.000 0.616 102 A CB -1.044 17.489 19.000 -0.778 0.000 0.823 102 A HN 1.061 nan 8.150 nan 0.000 0.442 103 A N -0.116 122.388 122.820 -0.525 0.000 1.933 103 A HA -0.090 4.231 4.320 0.001 0.000 0.218 103 A C 2.109 179.524 177.584 -0.282 0.000 1.175 103 A CA 1.580 53.370 52.037 -0.412 0.000 0.628 103 A CB -0.590 18.320 19.000 -0.150 0.000 0.814 103 A HN 0.501 nan 8.150 nan 0.000 0.444 104 I N -1.192 119.244 120.570 -0.224 0.000 2.353 104 I HA -0.242 3.929 4.170 0.001 0.000 0.248 104 I C 2.638 178.685 176.117 -0.118 0.000 1.119 104 I CA 0.948 62.169 61.300 -0.132 0.000 1.417 104 I CB -0.343 37.593 38.000 -0.106 0.000 1.078 104 I HN 0.549 nan 8.210 nan 0.000 0.421 105 c N 0.933 119.416 118.600 -0.195 0.000 2.429 105 c HA -0.201 4.369 4.570 0.001 0.000 0.277 105 c C 2.816 176.919 174.090 0.021 0.000 1.262 105 c CA 0.648 56.908 56.329 -0.115 0.000 1.733 105 c CB -1.017 41.388 42.510 -0.175 0.000 2.010 105 c HN 0.414 nan 8.230 nan 0.000 0.483 106 F N 1.349 121.217 119.950 -0.138 0.000 2.095 106 F HA -0.042 4.485 4.527 0.001 0.000 0.298 106 F C 2.595 178.353 175.800 -0.069 0.000 1.104 106 F CA 1.783 59.688 58.000 -0.160 0.000 1.232 106 F CB -1.399 37.309 39.000 -0.487 0.000 0.987 106 F HN 0.299 nan 8.300 nan 0.000 0.475 107 R N 0.553 121.118 120.500 0.109 0.000 2.073 107 R HA -0.187 4.153 4.340 0.001 0.000 0.234 107 R C 2.049 178.381 176.300 0.053 0.000 1.134 107 R CA 1.700 57.835 56.100 0.058 0.000 0.952 107 R CB -0.353 29.955 30.300 0.014 0.000 0.850 107 R HN 0.341 nan 8.270 nan 0.000 0.433 108 Q N -0.394 119.431 119.800 0.041 0.000 2.291 108 Q HA -0.062 4.279 4.340 0.001 0.000 0.206 108 Q C 0.563 176.597 176.000 0.057 0.000 0.976 108 Q CA 0.921 56.746 55.803 0.036 0.000 0.875 108 Q CB 0.170 28.918 28.738 0.017 0.000 0.927 108 Q HN 0.403 nan 8.270 nan 0.000 0.450 109 N N -0.273 118.482 118.700 0.090 0.000 2.234 109 N HA 0.130 4.871 4.740 0.001 0.000 0.227 109 N C 0.894 176.484 175.510 0.133 0.000 1.151 109 N CA 0.053 53.167 53.050 0.107 0.000 0.865 109 N CB 0.650 39.210 38.487 0.123 0.000 1.066 109 N HN 0.219 nan 8.380 nan 0.000 0.515 110 L N 1.315 122.606 121.223 0.114 0.000 2.191 110 L HA -0.179 4.162 4.340 0.001 0.000 0.212 110 L C 2.244 179.183 176.870 0.114 0.000 1.103 110 L CA 0.939 55.844 54.840 0.108 0.000 0.769 110 L CB -0.292 41.793 42.059 0.044 0.000 0.908 110 L HN 0.268 nan 8.230 nan 0.000 0.438 111 N N -0.458 118.296 118.700 0.089 0.000 2.364 111 N HA -0.178 4.562 4.740 0.001 0.000 0.183 111 N C 1.336 176.905 175.510 0.099 0.000 1.022 111 N CA 1.854 54.951 53.050 0.078 0.000 0.883 111 N CB -0.538 37.983 38.487 0.057 0.000 0.965 111 N HN 0.412 nan 8.380 nan 0.000 0.438 112 T N -4.998 109.631 114.554 0.126 0.000 3.084 112 T HA 0.095 4.446 4.350 0.001 0.000 0.270 112 T C 0.073 174.887 174.700 0.189 0.000 1.008 112 T CA -0.780 61.400 62.100 0.133 0.000 0.900 112 T CB -0.879 68.054 68.868 0.108 0.000 1.084 112 T HN 0.159 nan 8.240 nan 0.000 0.538 113 Y N 2.932 123.279 120.300 0.079 0.000 2.677 113 Y HA 0.435 4.986 4.550 0.001 0.000 0.335 113 Y C 0.192 176.188 175.900 0.161 0.000 1.162 113 Y CA -0.320 57.832 58.100 0.088 0.000 1.483 113 Y CB 0.281 38.711 38.460 -0.050 0.000 1.209 113 Y HN 0.216 nan 8.280 nan 0.000 0.528 114 S N 5.752 121.488 115.700 0.059 0.000 2.478 114 S HA 0.303 4.774 4.470 0.001 0.000 0.312 114 S C 0.633 175.174 174.600 -0.098 0.000 1.094 114 S CA -0.886 57.329 58.200 0.025 0.000 1.081 114 S CB 0.916 64.100 63.200 -0.027 0.000 1.007 114 S HN 0.873 nan 8.310 nan 0.000 0.475 115 K N 2.953 123.346 120.400 -0.011 0.000 2.280 115 K HA -0.124 4.196 4.320 0.001 0.000 0.202 115 K C 1.895 178.406 176.600 -0.149 0.000 1.047 115 K CA 1.247 57.525 56.287 -0.016 0.000 0.942 115 K CB -0.058 32.465 32.500 0.039 0.000 0.739 115 K HN 0.711 nan 8.250 nan 0.000 0.457 116 K N -0.134 120.106 120.400 -0.266 0.000 2.362 116 K HA -0.147 4.173 4.320 0.001 0.000 0.200 116 K C 0.821 177.150 176.600 -0.452 0.000 1.046 116 K CA 1.269 57.342 56.287 -0.356 0.000 0.952 116 K CB -0.043 32.182 32.500 -0.458 0.000 0.753 116 K HN 0.090 nan 8.250 nan 0.000 0.466 117 Y N 1.070 121.095 120.300 -0.457 0.000 2.466 117 Y HA 0.300 4.850 4.550 0.001 0.000 0.272 117 Y C 0.781 176.279 175.900 -0.671 0.000 1.169 117 Y CA -0.350 57.282 58.100 -0.780 0.000 1.285 117 Y CB 0.013 37.600 38.460 -1.453 0.000 1.078 117 Y HN -0.026 nan 8.280 nan 0.000 0.523 118 M N 0.021 119.468 119.600 -0.254 0.000 2.241 118 M HA 0.125 4.606 4.480 0.001 0.000 0.335 118 M C 0.570 176.871 176.300 0.002 0.000 1.122 118 M CA -0.094 55.162 55.300 -0.073 0.000 1.164 118 M CB 0.572 33.182 32.600 0.017 0.000 1.459 118 M HN 0.084 nan 8.290 nan 0.000 0.461 119 L N 1.147 122.394 121.223 0.039 0.000 3.739 119 L HA -0.265 4.075 4.340 0.001 0.000 0.442 119 L C -0.825 176.071 176.870 0.045 0.000 1.241 119 L CA 0.060 54.926 54.840 0.043 0.000 0.819 119 L CB -2.037 40.037 42.059 0.026 0.000 1.679 119 L HN 0.570 nan 8.230 nan 0.000 0.889 120 Y N 3.484 123.721 120.300 -0.106 0.000 2.436 120 Y HA 0.317 4.868 4.550 0.001 0.000 0.336 120 Y C -1.029 174.761 175.900 -0.184 0.000 1.049 120 Y CA -2.494 55.518 58.100 -0.148 0.000 1.294 120 Y CB 0.640 39.007 38.460 -0.154 0.000 1.179 120 Y HN 0.072 nan 8.280 nan 0.000 0.520 121 P HA -0.045 nan 4.420 nan 0.000 0.268 121 P C -0.029 176.810 177.300 -0.769 0.000 1.205 121 P CA -0.087 62.589 63.100 -0.707 0.000 0.771 121 P CB 0.901 31.982 31.700 -1.032 0.000 0.858 125 L N 1.143 122.066 121.223 -0.500 0.000 2.599 125 L HA 0.210 4.550 4.340 0.001 0.000 0.230 125 L C -0.176 176.652 176.870 -0.071 0.000 1.141 125 L CA 0.382 55.040 54.840 -0.305 0.000 0.877 125 L CB -0.086 41.563 42.059 -0.684 0.000 1.009 125 L HN 0.331 nan 8.230 nan 0.000 0.447 126 c N 1.229 119.784 118.600 -0.074 0.000 2.521 126 c HA 0.438 5.009 4.570 0.001 0.000 0.291 126 c C 0.203 174.289 174.090 -0.008 0.000 1.074 126 c CA -1.145 55.172 56.329 -0.019 0.000 1.495 126 c CB 0.131 42.606 42.510 -0.058 0.000 1.862 126 c HN 0.094 nan 8.230 nan 0.000 0.418 127 K N 1.459 121.871 120.400 0.021 0.000 2.208 127 K HA 0.835 5.156 4.320 0.001 0.000 0.247 127 K C 0.355 176.978 176.600 0.039 0.000 0.953 127 K CA 0.183 56.490 56.287 0.033 0.000 0.837 127 K CB 1.862 34.387 32.500 0.042 0.000 1.131 127 K HN 1.041 nan 8.250 nan 0.000 0.431 128 G N 1.419 110.246 108.800 0.046 0.000 2.746 128 G HA2 -0.178 3.782 3.960 0.001 0.000 0.685 128 G HA3 -0.178 3.782 3.960 0.001 0.000 0.685 128 G C -1.157 173.792 174.900 0.082 0.000 1.350 128 G CA -0.419 44.714 45.100 0.055 0.000 0.837 128 G HN 0.729 nan 8.290 nan 0.000 0.564 129 E N -0.867 119.388 120.200 0.093 0.000 2.272 129 E HA 0.686 5.037 4.350 0.001 0.000 0.269 129 E C -0.761 175.921 176.600 0.137 0.000 0.877 129 E CA -1.208 55.276 56.400 0.141 0.000 0.755 129 E CB 1.999 31.776 29.700 0.129 0.000 1.192 129 E HN 0.588 nan 8.360 nan 0.000 0.422 130 L N 3.554 124.896 121.223 0.198 0.000 2.297 130 L HA 0.369 4.710 4.340 0.001 0.000 0.277 130 L C 0.120 177.149 176.870 0.266 0.000 1.040 130 L CA -0.872 54.069 54.840 0.168 0.000 0.867 130 L CB 0.702 42.764 42.059 0.004 0.000 1.244 130 L HN 0.608 nan 8.230 nan 0.000 0.433 133 c N 0.000 118.629 118.600 0.048 0.000 2.653 133 c HA 0.000 4.571 4.570 0.001 0.000 0.325 133 c CA 0.000 56.321 56.329 -0.013 0.000 1.963 133 c CB 0.000 42.446 42.510 -0.106 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568