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 1sxk_1_A 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 0.000 174.698 174.600 0.164 0.000 1.055 1 S CA 0.000 58.221 58.200 0.035 0.000 1.107 1 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 2 L N 1.681 123.026 121.223 0.203 0.000 2.051 2 L HA -0.016 4.324 4.340 0.000 0.000 0.214 2 L C 2.115 179.139 176.870 0.256 0.000 1.076 2 L CA 1.974 56.996 54.840 0.303 0.000 0.758 2 L CB -0.998 41.211 42.059 0.250 0.000 0.890 2 L HN 0.835 nan 8.230 nan 0.000 0.433 3 L N -1.042 120.272 121.223 0.152 0.000 2.046 3 L HA -0.222 4.118 4.340 0.000 0.000 0.208 3 L C 2.509 179.449 176.870 0.116 0.000 1.077 3 L CA 1.546 56.453 54.840 0.111 0.000 0.747 3 L CB -0.519 41.580 42.059 0.066 0.000 0.896 3 L HN 0.364 nan 8.230 nan 0.000 0.432 4 E N -0.508 119.751 120.200 0.098 0.000 2.077 4 E HA -0.245 4.105 4.350 0.000 0.000 0.193 4 E C 2.005 178.768 176.600 0.271 0.000 0.989 4 E CA 1.149 57.613 56.400 0.107 0.000 0.800 4 E CB -0.160 29.453 29.700 -0.146 0.000 0.746 4 E HN 0.295 nan 8.360 nan 0.000 0.452 5 F N 1.390 121.432 119.950 0.154 0.000 2.126 5 F HA -0.112 4.415 4.527 0.000 0.000 0.299 5 F C 2.129 177.996 175.800 0.113 0.000 1.096 5 F CA 1.784 59.886 58.000 0.170 0.000 1.255 5 F CB -0.872 38.259 39.000 0.217 0.000 0.997 5 F HN -0.036 nan 8.300 nan 0.000 0.479 6 G N -0.118 108.713 108.800 0.052 0.000 2.422 6 G HA2 -0.318 3.643 3.960 0.000 0.000 0.218 6 G HA3 -0.318 3.643 3.960 0.000 0.000 0.218 6 G C 1.781 176.667 174.900 -0.024 0.000 1.146 6 G CA 0.854 45.908 45.100 -0.076 0.000 0.769 6 G HN 0.443 nan 8.290 nan 0.000 0.547 7 K N -0.260 120.176 120.400 0.061 0.000 2.057 7 K HA 0.033 4.354 4.320 0.000 0.000 0.206 7 K C 2.406 179.068 176.600 0.103 0.000 1.050 7 K CA 1.200 57.538 56.287 0.085 0.000 0.935 7 K CB -0.269 32.303 32.500 0.120 0.000 0.715 7 K HN 0.317 nan 8.250 nan 0.000 0.439 8 M N 0.829 120.511 119.600 0.136 0.000 2.117 8 M HA -0.162 4.318 4.480 0.000 0.000 0.262 8 M C 1.904 178.205 176.300 0.000 0.000 1.065 8 M CA 1.568 56.928 55.300 0.101 0.000 1.114 8 M CB -0.087 32.556 32.600 0.071 0.000 1.361 8 M HN 0.214 nan 8.290 nan 0.000 0.408 9 I N 0.100 120.605 120.570 -0.108 0.000 2.179 9 I HA -0.320 3.850 4.170 0.000 0.000 0.242 9 I C 2.308 178.378 176.117 -0.079 0.000 1.088 9 I CA 0.949 62.146 61.300 -0.172 0.000 1.357 9 I CB -0.484 37.289 38.000 -0.378 0.000 1.051 9 I HN 0.363 nan 8.210 nan 0.000 0.409 10 L N 0.899 122.097 121.223 -0.042 0.000 2.046 10 L HA -0.216 4.125 4.340 0.000 0.000 0.208 10 L C 2.336 179.211 176.870 0.009 0.000 1.077 10 L CA 1.900 56.735 54.840 -0.008 0.000 0.747 10 L CB -0.638 41.423 42.059 0.004 0.000 0.896 10 L HN 0.189 nan 8.230 nan 0.000 0.432 11 E N -0.785 119.434 120.200 0.031 0.000 2.085 11 E HA -0.267 4.083 4.350 0.000 0.000 0.194 11 E C 2.083 178.704 176.600 0.034 0.000 0.994 11 E CA 1.403 57.832 56.400 0.049 0.000 0.801 11 E CB -0.026 29.732 29.700 0.096 0.000 0.743 11 E HN 0.431 nan 8.360 nan 0.000 0.453 12 E N -0.539 119.675 120.200 0.023 0.000 2.046 12 E HA -0.096 4.255 4.350 0.000 0.000 0.190 12 E C 2.101 178.709 176.600 0.013 0.000 0.982 12 E CA 1.776 58.186 56.400 0.016 0.000 0.800 12 E CB -0.023 29.679 29.700 0.004 0.000 0.756 12 E HN 0.363 nan 8.360 nan 0.000 0.449 13 T N -3.660 110.896 114.554 0.004 0.000 2.990 13 T HA 0.432 4.782 4.350 0.000 0.000 0.250 13 T C 1.019 175.711 174.700 -0.013 0.000 1.041 13 T CA 0.462 62.564 62.100 0.004 0.000 1.010 13 T CB 0.252 69.133 68.868 0.021 0.000 1.003 13 T HN 0.305 nan 8.240 nan 0.000 0.499 17 L N 2.393 123.601 121.223 -0.025 0.000 2.410 17 L HA 0.119 4.460 4.340 0.000 0.000 0.273 17 L C 1.615 178.501 176.870 0.027 0.000 1.152 17 L CA 0.140 54.980 54.840 -0.002 0.000 0.855 17 L CB 0.911 42.967 42.059 -0.006 0.000 1.129 17 L HN 0.983 nan 8.230 nan 0.000 0.463 18 A N 5.318 128.156 122.820 0.031 0.000 1.883 18 A HA -0.060 4.260 4.320 0.000 0.000 0.217 18 A C 0.990 178.618 177.584 0.073 0.000 1.186 18 A CA 1.186 53.253 52.037 0.050 0.000 0.624 18 A CB -0.414 18.558 19.000 -0.047 0.000 0.822 18 A HN 0.615 nan 8.150 nan 0.000 0.444 19 I N 0.512 121.113 120.570 0.053 0.000 2.312 19 I HA 0.236 4.406 4.170 0.000 0.000 0.290 19 I C -1.708 174.427 176.117 0.029 0.000 1.008 19 I CA -1.630 59.703 61.300 0.055 0.000 1.226 19 I CB 2.013 40.050 38.000 0.061 0.000 1.371 19 I HN 0.138 nan 8.210 nan 0.000 0.468 20 P HA 0.167 nan 4.420 nan 0.000 0.275 20 P C 0.829 178.141 177.300 0.019 0.000 1.310 20 P CA 0.105 63.223 63.100 0.031 0.000 0.904 20 P CB 0.706 32.421 31.700 0.026 0.000 1.381 21 S N -0.614 115.055 115.700 -0.052 0.000 2.428 21 S HA -0.045 4.425 4.470 0.000 0.000 0.230 21 S C 0.678 175.054 174.600 -0.372 0.000 1.014 21 S CA 1.033 59.105 58.200 -0.212 0.000 0.957 21 S CB -0.546 62.363 63.200 -0.484 0.000 0.784 21 S HN 0.282 nan 8.310 nan 0.000 0.499 22 Y N -0.015 120.263 120.300 -0.036 0.000 2.626 22 Y HA 0.245 4.794 4.550 -0.001 0.000 0.248 22 Y C 1.892 177.826 175.900 0.056 0.000 1.147 22 Y CA -0.269 57.767 58.100 -0.105 0.000 1.219 22 Y CB 0.157 38.353 38.460 -0.439 0.000 1.279 22 Y HN 0.238 nan 8.280 nan 0.000 0.541 23 S N -1.161 114.660 115.700 0.202 0.000 2.524 23 S HA 0.018 4.488 4.470 0.000 0.000 0.216 23 S C 1.124 175.861 174.600 0.229 0.000 0.987 23 S CA 0.576 58.907 58.200 0.218 0.000 0.909 23 S CB -0.120 63.177 63.200 0.162 0.000 0.781 23 S HN 0.218 nan 8.310 nan 0.000 0.521 24 S N -0.595 115.234 115.700 0.215 0.000 3.041 24 S HA 0.323 4.793 4.470 0.000 0.000 0.250 24 S C -0.714 174.016 174.600 0.217 0.000 0.898 24 S CA -0.744 57.569 58.200 0.189 0.000 1.100 24 S CB -0.739 62.523 63.200 0.103 0.000 1.149 24 S HN 0.407 nan 8.310 nan 0.000 0.540 25 Y N 2.828 123.196 120.300 0.114 0.000 2.327 25 Y HA 0.551 5.101 4.550 0.001 0.000 0.336 25 Y C 1.084 177.019 175.900 0.058 0.000 1.035 25 Y CA 1.179 59.316 58.100 0.062 0.000 1.165 25 Y CB 0.513 38.971 38.460 -0.003 0.000 1.181 25 Y HN 0.710 nan 8.280 nan 0.000 0.494 26 G N 3.283 111.945 108.800 -0.230 0.000 2.564 26 G HA2 -0.337 3.623 3.960 0.000 0.000 0.273 26 G HA3 -0.337 3.623 3.960 0.000 0.000 0.273 26 G C 0.765 175.659 174.900 -0.011 0.000 1.242 26 G CA 0.045 44.936 45.100 -0.348 0.000 0.951 26 G HN 0.843 nan 8.290 nan 0.000 0.564 27 c N -1.303 117.279 118.600 -0.030 0.000 2.634 27 c HA 0.420 4.990 4.570 0.000 0.000 0.268 27 c C 1.913 175.810 174.090 -0.322 0.000 1.322 27 c CA 1.339 57.595 56.329 -0.122 0.000 1.737 27 c CB -1.012 41.370 42.510 -0.214 0.000 1.976 27 c HN 0.491 nan 8.230 nan 0.000 0.547 28 Y N -1.600 118.828 120.300 0.213 0.000 2.432 28 Y HA 0.268 4.817 4.550 -0.000 0.000 0.252 28 Y C 1.210 177.278 175.900 0.279 0.000 1.097 28 Y CA -0.380 57.867 58.100 0.245 0.000 1.250 28 Y CB -0.065 38.558 38.460 0.273 0.000 1.245 28 Y HN 0.094 nan 8.280 nan 0.000 0.522 29 c N 1.589 120.446 118.600 0.427 0.000 2.373 29 c HA 0.552 5.123 4.570 0.000 0.000 0.354 29 c C 1.646 175.971 174.090 0.393 0.000 1.249 29 c CA 0.526 57.115 56.329 0.432 0.000 1.784 29 c CB -0.303 42.477 42.510 0.450 0.000 2.408 29 c HN 0.938 nan 8.230 nan 0.000 0.542 30 G N 2.431 111.473 108.800 0.403 0.000 2.317 30 G HA2 -0.292 3.668 3.960 0.000 0.000 0.227 30 G HA3 -0.292 3.668 3.960 0.000 0.000 0.227 30 G C 0.169 175.365 174.900 0.493 0.000 1.042 30 G CA 0.553 45.899 45.100 0.410 0.000 0.623 30 G HN 0.680 nan 8.290 nan 0.000 0.509 31 W N 1.841 123.246 121.300 0.175 0.000 1.419 31 W HA 0.515 5.175 4.660 -0.001 0.000 0.230 31 W C 1.422 177.998 176.519 0.095 0.000 0.820 31 W CA 0.236 57.658 57.345 0.128 0.000 1.448 31 W CB 0.165 29.685 29.460 0.101 0.000 0.919 31 W HN 0.883 nan 8.180 nan 0.000 0.431 32 G N 1.290 110.214 108.800 0.206 0.000 2.464 32 G HA2 0.131 4.092 3.960 0.000 0.000 1.024 32 G HA3 0.131 4.092 3.960 0.000 0.000 1.024 32 G C 1.097 175.996 174.900 -0.001 0.000 1.383 32 G CA 1.145 46.320 45.100 0.126 0.000 0.866 32 G HN 1.155 nan 8.290 nan 0.000 0.502 33 G N -1.411 107.394 108.800 0.008 0.000 3.532 33 G HA2 0.152 4.112 3.960 0.000 0.000 0.196 33 G HA3 0.152 4.112 3.960 0.000 0.000 0.196 33 G C 0.247 175.213 174.900 0.109 0.000 2.074 33 G CA 0.933 46.060 45.100 0.045 0.000 1.323 33 G HN 1.720 nan 8.290 nan 0.000 0.439 34 K N -0.041 120.309 120.400 -0.083 0.000 2.495 34 K HA 0.666 4.986 4.320 0.000 0.000 0.268 34 K C 0.129 176.734 176.600 0.007 0.000 1.008 34 K CA 0.012 56.343 56.287 0.073 0.000 0.882 34 K CB 2.270 34.808 32.500 0.064 0.000 1.443 34 K HN 2.176 nan 8.250 nan 0.000 0.447 35 G N 0.260 109.149 108.800 0.148 0.000 2.663 35 G HA2 -0.104 3.856 3.960 0.000 0.000 0.686 35 G HA3 -0.104 3.856 3.960 0.000 0.000 0.686 35 G C -1.025 174.008 174.900 0.221 0.000 1.288 35 G CA -0.566 44.607 45.100 0.122 0.000 0.836 35 G HN 0.617 nan 8.290 nan 0.000 0.584 36 T N 3.601 118.214 114.554 0.098 0.000 2.761 36 T HA 0.526 4.877 4.350 0.000 0.000 0.296 36 T C -1.856 172.874 174.700 0.051 0.000 0.934 36 T CA -0.257 61.860 62.100 0.028 0.000 1.091 36 T CB 1.150 70.001 68.868 -0.028 0.000 0.896 36 T HN 0.512 nan 8.240 nan 0.000 0.515 37 P HA 0.071 nan 4.420 nan 0.000 0.265 37 P C 0.737 177.966 177.300 -0.118 0.000 1.187 37 P CA -0.287 62.847 63.100 0.057 0.000 0.766 37 P CB 0.606 32.277 31.700 -0.048 0.000 0.820 38 K N 1.640 121.872 120.400 -0.280 0.000 2.217 38 K HA -0.004 4.316 4.320 0.000 0.000 0.202 38 K C 0.671 177.040 176.600 -0.386 0.000 1.051 38 K CA 1.397 57.350 56.287 -0.557 0.000 0.952 38 K CB -0.437 31.218 32.500 -1.408 0.000 0.736 38 K HN 0.695 nan 8.250 nan 0.000 0.453 39 D N -3.310 116.965 120.400 -0.209 0.000 2.865 39 D HA 0.207 4.848 4.640 0.000 0.000 0.343 39 D C 0.487 176.805 176.300 0.030 0.000 1.372 39 D CA -0.036 53.938 54.000 -0.044 0.000 0.862 39 D CB 0.071 40.901 40.800 0.050 0.000 1.425 39 D HN -0.168 nan 8.370 nan 0.000 0.501 40 A N -0.252 122.610 122.820 0.070 0.000 1.902 40 A HA -0.059 4.262 4.320 0.000 0.000 0.217 40 A C 1.958 179.623 177.584 0.135 0.000 1.181 40 A CA 2.562 54.647 52.037 0.081 0.000 0.623 40 A CB -1.286 17.761 19.000 0.079 0.000 0.818 40 A HN 0.607 nan 8.150 nan 0.000 0.443 41 T N -0.151 114.512 114.554 0.181 0.000 2.684 41 T HA -0.163 4.187 4.350 0.000 0.000 0.267 41 T C 1.742 176.613 174.700 0.284 0.000 1.036 41 T CA 1.742 63.985 62.100 0.239 0.000 1.148 41 T CB -0.409 68.487 68.868 0.046 0.000 0.863 41 T HN 0.553 nan 8.240 nan 0.000 0.436 42 D N 0.655 121.219 120.400 0.273 0.000 2.144 42 D HA -0.049 4.591 4.640 0.000 0.000 0.199 42 D C 2.352 178.803 176.300 0.250 0.000 0.984 42 D CA 0.919 55.103 54.000 0.307 0.000 0.834 42 D CB -0.073 40.834 40.800 0.178 0.000 0.955 42 D HN 0.273 nan 8.370 nan 0.000 0.465 43 R N -0.500 120.085 120.500 0.140 0.000 2.120 43 R HA -0.070 4.271 4.340 0.000 0.000 0.234 43 R C 2.576 178.951 176.300 0.125 0.000 1.123 43 R CA 1.025 57.176 56.100 0.085 0.000 0.975 43 R CB -0.514 29.788 30.300 0.004 0.000 0.866 43 R HN 0.302 nan 8.270 nan 0.000 0.446 44 c N -0.141 118.534 118.600 0.126 0.000 2.413 44 c HA -0.178 4.392 4.570 0.000 0.000 0.276 44 c C 2.911 177.032 174.090 0.052 0.000 1.248 44 c CA 0.376 56.718 56.329 0.020 0.000 1.742 44 c CB -0.896 41.573 42.510 -0.069 0.000 2.017 44 c HN 0.612 nan 8.230 nan 0.000 0.481 45 c N -0.300 118.444 118.600 0.240 0.000 2.440 45 c HA -0.074 4.497 4.570 0.000 0.000 0.278 45 c C 2.410 176.623 174.090 0.205 0.000 1.295 45 c CA 0.680 57.189 56.329 0.299 0.000 1.738 45 c CB -1.648 41.137 42.510 0.458 0.000 1.987 45 c HN 0.670 nan 8.230 nan 0.000 0.492 46 F N 1.840 121.777 119.950 -0.021 0.000 2.069 46 F HA -0.181 4.346 4.527 0.000 0.000 0.298 46 F C 2.249 177.932 175.800 -0.196 0.000 1.113 46 F CA 1.979 59.782 58.000 -0.328 0.000 1.214 46 F CB -0.482 38.161 39.000 -0.594 0.000 0.978 46 F HN 0.027 nan 8.300 nan 0.000 0.474 47 V N 0.299 120.209 119.914 -0.007 0.000 2.407 47 V HA -0.328 3.792 4.120 0.000 0.000 0.248 47 V C 2.540 178.525 176.094 -0.182 0.000 1.055 47 V CA 2.288 64.533 62.300 -0.091 0.000 1.049 47 V CB -1.080 30.744 31.823 0.000 0.000 0.662 47 V HN 0.542 nan 8.190 nan 0.000 0.455 48 H N 0.121 119.031 119.070 -0.265 0.000 2.353 48 H HA -0.179 4.378 4.556 0.000 0.000 0.300 48 H C 2.095 177.135 175.328 -0.481 0.000 1.090 48 H CA 1.908 57.714 56.048 -0.404 0.000 1.327 48 H CB 0.131 29.654 29.762 -0.398 0.000 1.383 48 H HN 0.414 nan 8.280 nan 0.000 0.508 49 D N 0.132 120.317 120.400 -0.359 0.000 2.117 49 D HA -0.136 4.504 4.640 0.000 0.000 0.197 49 D C 2.533 178.631 176.300 -0.338 0.000 0.987 49 D CA 1.095 54.894 54.000 -0.335 0.000 0.829 49 D CB -0.764 39.929 40.800 -0.178 0.000 0.961 49 D HN 0.372 nan 8.370 nan 0.000 0.460 50 c N 0.294 118.639 118.600 -0.426 0.000 2.429 50 c HA -0.143 4.427 4.570 0.000 0.000 0.277 50 c C 3.042 176.999 174.090 -0.222 0.000 1.262 50 c CA 0.107 56.232 56.329 -0.341 0.000 1.733 50 c CB -1.003 41.279 42.510 -0.379 0.000 2.010 50 c HN 0.487 nan 8.230 nan 0.000 0.483 51 c N -0.186 118.265 118.600 -0.249 0.000 2.432 51 c HA -0.131 4.439 4.570 0.000 0.000 0.277 51 c C 2.666 176.706 174.090 -0.084 0.000 1.249 51 c CA 1.002 57.221 56.329 -0.183 0.000 1.725 51 c CB -1.479 40.892 42.510 -0.232 0.000 2.028 51 c HN 0.650 nan 8.230 nan 0.000 0.477 52 Y N 1.165 121.262 120.300 -0.338 0.000 2.224 52 Y HA 0.030 4.579 4.550 -0.001 0.000 0.289 52 Y C 2.707 178.489 175.900 -0.197 0.000 1.146 52 Y CA 1.308 59.236 58.100 -0.286 0.000 1.182 52 Y CB -1.530 36.730 38.460 -0.333 0.000 0.983 52 Y HN 0.442 nan 8.280 nan 0.000 0.524 53 G N -0.126 108.657 108.800 -0.029 0.000 2.471 53 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 53 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 53 G C 1.501 176.364 174.900 -0.061 0.000 1.125 53 G CA 0.650 45.715 45.100 -0.060 0.000 0.775 53 G HN 0.315 nan 8.290 nan 0.000 0.548 54 N N 0.301 118.962 118.700 -0.064 0.000 2.520 54 N HA 0.009 4.749 4.740 0.000 0.000 0.185 54 N C 0.728 176.206 175.510 -0.054 0.000 1.068 54 N CA 0.505 53.520 53.050 -0.058 0.000 0.911 54 N CB 0.084 38.535 38.487 -0.060 0.000 0.961 54 N HN 0.307 nan 8.380 nan 0.000 0.446 55 L N 1.546 122.733 121.223 -0.060 0.000 2.784 55 L HA 0.349 4.690 4.340 0.000 0.000 0.241 55 L C -2.235 174.588 176.870 -0.078 0.000 1.352 55 L CA -1.480 53.317 54.840 -0.072 0.000 0.911 55 L CB 1.020 43.021 42.059 -0.096 0.000 1.227 55 L HN -0.195 nan 8.230 nan 0.000 0.501 68 P HA -0.065 nan 4.420 nan 0.000 0.223 68 P C 1.178 178.357 177.300 -0.202 0.000 1.151 68 P CA 0.993 63.828 63.100 -0.442 0.000 0.787 68 P CB 0.628 31.519 31.700 -1.348 0.000 0.788 69 K N 0.042 120.369 120.400 -0.121 0.000 2.097 69 K HA -0.057 4.263 4.320 0.000 0.000 0.205 69 K C 2.111 178.725 176.600 0.024 0.000 1.050 69 K CA 1.973 58.268 56.287 0.013 0.000 0.938 69 K CB -0.167 32.349 32.500 0.027 0.000 0.718 69 K HN 0.271 nan 8.250 nan 0.000 0.442 70 S N -0.538 115.155 115.700 -0.011 0.000 2.539 70 S HA 0.013 4.483 4.470 0.000 0.000 0.226 70 S C 0.432 175.024 174.600 -0.013 0.000 1.054 70 S CA -0.400 57.798 58.200 -0.003 0.000 0.910 70 S CB 0.162 63.359 63.200 -0.005 0.000 0.818 70 S HN 0.038 nan 8.310 nan 0.000 0.490 71 D N 2.693 123.081 120.400 -0.020 0.000 2.383 71 D HA 0.215 4.855 4.640 0.000 0.000 0.252 71 D C -0.263 176.036 176.300 -0.002 0.000 1.166 71 D CA 0.134 54.130 54.000 -0.007 0.000 0.879 71 D CB 0.598 41.394 40.800 -0.007 0.000 1.164 71 D HN 0.266 nan 8.370 nan 0.000 0.462 72 R N 3.039 123.524 120.500 -0.026 0.000 2.404 72 R HA 0.363 4.703 4.340 0.000 0.000 0.291 72 R C -0.505 175.782 176.300 -0.022 0.000 1.025 72 R CA -0.702 55.334 56.100 -0.107 0.000 0.991 72 R CB 1.000 31.246 30.300 -0.089 0.000 1.053 72 R HN 0.473 nan 8.270 nan 0.000 0.479 73 Y N -0.928 119.417 120.300 0.074 0.000 2.630 73 Y HA 0.609 5.161 4.550 0.004 0.000 0.337 73 Y C -0.646 175.328 175.900 0.123 0.000 1.051 73 Y CA -1.514 56.636 58.100 0.083 0.000 1.121 73 Y CB 1.008 39.518 38.460 0.083 0.000 1.299 73 Y HN 0.071 nan 8.280 nan 0.000 0.498 74 K N 1.444 122.059 120.400 0.358 0.000 2.203 74 K HA 0.431 4.751 4.320 0.000 0.000 0.251 74 K C -1.546 175.286 176.600 0.386 0.000 0.944 74 K CA -0.697 55.743 56.287 0.255 0.000 0.829 74 K CB 2.146 34.710 32.500 0.107 0.000 1.125 74 K HN 0.976 nan 8.250 nan 0.000 0.430 75 Y N -1.264 119.143 120.300 0.179 0.000 2.625 75 Y HA 0.608 5.160 4.550 0.003 0.000 0.338 75 Y C -0.747 175.204 175.900 0.086 0.000 1.123 75 Y CA -1.242 56.937 58.100 0.131 0.000 1.046 75 Y CB 1.499 40.054 38.460 0.159 0.000 1.299 75 Y HN 0.546 nan 8.280 nan 0.000 0.464 76 K N 0.852 121.332 120.400 0.133 0.000 2.372 76 K HA 0.721 5.041 4.320 0.000 0.000 0.251 76 K C -1.218 175.467 176.600 0.142 0.000 1.055 76 K CA -1.365 54.938 56.287 0.027 0.000 0.879 76 K CB 2.028 34.538 32.500 0.017 0.000 1.384 76 K HN 0.616 nan 8.250 nan 0.000 0.465 77 R N 0.759 121.308 120.500 0.081 0.000 2.445 77 R HA 0.456 4.797 4.340 0.000 0.000 0.308 77 R C -1.166 175.167 176.300 0.055 0.000 0.961 77 R CA -0.933 55.222 56.100 0.091 0.000 0.862 77 R CB 1.843 32.190 30.300 0.078 0.000 1.144 77 R HN 0.456 nan 8.270 nan 0.000 0.447 78 V N 5.020 124.965 119.914 0.051 0.000 2.376 78 V HA 0.240 4.360 4.120 0.000 0.000 0.287 78 V C 0.503 176.615 176.094 0.030 0.000 1.015 78 V CA -0.725 61.595 62.300 0.034 0.000 0.834 78 V CB 0.821 32.662 31.823 0.030 0.000 1.001 78 V HN 0.919 nan 8.190 nan 0.000 0.428 79 N N 3.869 122.584 118.700 0.025 0.000 1.298 79 N HA -0.222 4.518 4.740 0.000 0.000 0.150 79 N C 1.216 176.743 175.510 0.029 0.000 0.831 79 N CA 1.233 54.296 53.050 0.022 0.000 0.997 79 N CB -1.043 37.456 38.487 0.019 0.000 1.257 79 N HN 0.804 nan 8.380 nan 0.000 0.511 80 G N 0.275 109.092 108.800 0.029 0.000 3.126 80 G HA2 0.517 4.477 3.960 0.000 0.000 0.224 80 G HA3 0.517 4.477 3.960 0.000 0.000 0.224 80 G C 0.210 175.136 174.900 0.043 0.000 1.142 80 G CA 0.793 45.914 45.100 0.035 0.000 0.759 80 G HN 0.792 nan 8.290 nan 0.000 0.550 81 A N 0.523 123.366 122.820 0.039 0.000 2.363 81 A HA 0.630 4.951 4.320 0.000 0.000 0.270 81 A C 0.038 177.659 177.584 0.061 0.000 1.121 81 A CA -0.447 51.612 52.037 0.036 0.000 0.800 81 A CB 0.366 19.380 19.000 0.024 0.000 1.052 81 A HN 0.237 nan 8.150 nan 0.000 0.493 82 I N 2.415 123.017 120.570 0.054 0.000 2.496 82 I HA 0.206 4.376 4.170 0.000 0.000 0.285 82 I C -0.518 175.640 176.117 0.068 0.000 1.080 82 I CA 0.061 61.413 61.300 0.087 0.000 1.404 82 I CB 1.127 39.118 38.000 -0.015 0.000 1.403 82 I HN 0.265 nan 8.210 nan 0.000 0.539 83 V N 6.419 126.408 119.914 0.125 0.000 2.409 83 V HA 0.194 4.314 4.120 0.000 0.000 0.290 83 V C -0.183 175.986 176.094 0.125 0.000 1.017 83 V CA -0.708 61.643 62.300 0.086 0.000 0.841 83 V CB 1.383 33.248 31.823 0.069 0.000 1.003 83 V HN 0.820 nan 8.190 nan 0.000 0.426 84 c N 4.736 123.375 118.600 0.066 0.000 2.629 84 c HA 0.276 4.846 4.570 0.000 0.000 0.410 84 c C 0.946 175.081 174.090 0.075 0.000 1.339 84 c CA -0.410 55.961 56.329 0.071 0.000 1.810 84 c CB -0.866 41.617 42.510 -0.044 0.000 2.549 84 c HN 0.817 nan 8.230 nan 0.000 0.589 85 E N 1.485 121.754 120.200 0.114 0.000 2.318 85 E HA 0.261 4.611 4.350 0.000 0.000 0.265 85 E C -0.039 176.600 176.600 0.066 0.000 1.069 85 E CA -0.510 55.938 56.400 0.081 0.000 0.893 85 E CB 1.072 30.822 29.700 0.084 0.000 1.076 85 E HN 0.555 nan 8.360 nan 0.000 0.414 89 T N -0.833 113.737 114.554 0.027 0.000 2.766 89 T HA 0.411 4.762 4.350 0.000 0.000 0.295 89 T C 1.994 176.698 174.700 0.006 0.000 1.024 89 T CA 1.122 63.230 62.100 0.013 0.000 1.018 89 T CB 1.198 70.072 68.868 0.010 0.000 1.002 89 T HN 1.582 nan 8.240 nan 0.000 0.532 90 S N -0.180 115.518 115.700 -0.005 0.000 2.370 90 S HA -0.166 4.305 4.470 0.000 0.000 0.226 90 S C 2.206 176.794 174.600 -0.021 0.000 1.033 90 S CA 1.153 59.344 58.200 -0.014 0.000 1.011 90 S CB -1.446 61.743 63.200 -0.018 0.000 0.852 90 S HN 0.810 nan 8.310 nan 0.000 0.457 91 c N 1.995 120.583 118.600 -0.021 0.000 2.413 91 c HA -0.033 4.537 4.570 0.000 0.000 0.276 91 c C 2.910 176.987 174.090 -0.020 0.000 1.236 91 c CA 1.164 57.473 56.329 -0.032 0.000 1.735 91 c CB -1.420 41.069 42.510 -0.035 0.000 2.031 91 c HN 0.690 nan 8.230 nan 0.000 0.474 92 E N 0.731 120.940 120.200 0.016 0.000 2.077 92 E HA -0.177 4.173 4.350 0.000 0.000 0.193 92 E C 1.875 178.483 176.600 0.014 0.000 0.989 92 E CA 1.191 57.634 56.400 0.072 0.000 0.800 92 E CB -0.181 29.585 29.700 0.111 0.000 0.746 92 E HN 0.602 nan 8.360 nan 0.000 0.452 93 N N 0.775 119.468 118.700 -0.011 0.000 2.084 93 N HA -0.143 4.598 4.740 0.000 0.000 0.190 93 N C 1.718 177.170 175.510 -0.096 0.000 1.030 93 N CA 1.137 54.158 53.050 -0.049 0.000 0.849 93 N CB -0.227 38.242 38.487 -0.030 0.000 1.012 93 N HN 0.139 nan 8.380 nan 0.000 0.423 94 R N 0.394 120.847 120.500 -0.078 0.000 2.092 94 R HA 0.123 4.463 4.340 0.000 0.000 0.231 94 R C 2.311 178.547 176.300 -0.108 0.000 1.119 94 R CA 0.675 56.724 56.100 -0.085 0.000 0.970 94 R CB -0.284 29.976 30.300 -0.067 0.000 0.864 94 R HN 0.218 nan 8.270 nan 0.000 0.440 95 I N 0.139 120.642 120.570 -0.111 0.000 2.179 95 I HA -0.372 3.798 4.170 0.000 0.000 0.242 95 I C 2.731 178.694 176.117 -0.256 0.000 1.088 95 I CA 1.029 62.264 61.300 -0.108 0.000 1.357 95 I CB -0.380 37.590 38.000 -0.049 0.000 1.051 95 I HN 0.327 nan 8.210 nan 0.000 0.409 96 c N 1.203 119.485 118.600 -0.531 0.000 2.413 96 c HA -0.162 4.408 4.570 0.000 0.000 0.276 96 c C 2.837 176.648 174.090 -0.465 0.000 1.248 96 c CA 1.184 56.938 56.329 -0.957 0.000 1.742 96 c CB -0.966 41.018 42.510 -0.876 0.000 2.017 96 c HN 0.446 nan 8.230 nan 0.000 0.481 97 E N -0.124 119.912 120.200 -0.274 0.000 2.110 97 E HA -0.162 4.188 4.350 0.000 0.000 0.193 97 E C 2.282 178.788 176.600 -0.157 0.000 0.988 97 E CA 1.526 57.817 56.400 -0.181 0.000 0.804 97 E CB -0.721 28.904 29.700 -0.125 0.000 0.745 97 E HN 0.766 nan 8.360 nan 0.000 0.458 98 c N 1.284 119.803 118.600 -0.135 0.000 2.432 98 c HA -0.128 4.442 4.570 0.000 0.000 0.277 98 c C 2.294 176.327 174.090 -0.094 0.000 1.249 98 c CA 0.694 56.961 56.329 -0.103 0.000 1.725 98 c CB -0.769 41.697 42.510 -0.073 0.000 2.028 98 c HN 0.390 nan 8.230 nan 0.000 0.477 99 D N 0.541 120.851 120.400 -0.150 0.000 2.117 99 D HA -0.120 4.520 4.640 0.000 0.000 0.198 99 D C 2.143 178.365 176.300 -0.130 0.000 0.982 99 D CA 1.047 54.905 54.000 -0.237 0.000 0.828 99 D CB -0.501 40.232 40.800 -0.111 0.000 0.967 99 D HN 0.531 nan 8.370 nan 0.000 0.464 100 K N 0.793 121.083 120.400 -0.185 0.000 2.044 100 K HA -0.177 4.143 4.320 0.000 0.000 0.210 100 K C 1.997 178.509 176.600 -0.146 0.000 1.049 100 K CA 1.600 57.783 56.287 -0.173 0.000 0.927 100 K CB -0.124 32.263 32.500 -0.188 0.000 0.713 100 K HN 0.044 nan 8.250 nan 0.000 0.443 101 A N 0.974 123.705 122.820 -0.148 0.000 1.902 101 A HA -0.104 4.216 4.320 0.000 0.000 0.217 101 A C 2.367 179.821 177.584 -0.217 0.000 1.181 101 A CA 1.982 53.930 52.037 -0.148 0.000 0.623 101 A CB -0.893 18.032 19.000 -0.126 0.000 0.818 101 A HN 0.539 nan 8.150 nan 0.000 0.443 102 A N -0.251 122.400 122.820 -0.281 0.000 1.902 102 A HA 0.183 4.503 4.320 0.000 0.000 0.217 102 A C 2.500 179.653 177.584 -0.718 0.000 1.181 102 A CA 2.052 53.755 52.037 -0.556 0.000 0.623 102 A CB -0.979 17.611 19.000 -0.684 0.000 0.818 102 A HN 1.043 nan 8.150 nan 0.000 0.443 103 A N -0.040 122.591 122.820 -0.315 0.000 1.902 103 A HA -0.068 4.252 4.320 0.000 0.000 0.217 103 A C 2.116 179.613 177.584 -0.145 0.000 1.181 103 A CA 1.488 53.413 52.037 -0.186 0.000 0.623 103 A CB -0.601 18.367 19.000 -0.055 0.000 0.818 103 A HN 0.488 nan 8.150 nan 0.000 0.443 104 I N -0.893 119.594 120.570 -0.138 0.000 2.226 104 I HA -0.311 3.859 4.170 0.000 0.000 0.245 104 I C 2.699 178.764 176.117 -0.086 0.000 1.100 104 I CA 1.297 62.544 61.300 -0.087 0.000 1.374 104 I CB -0.420 37.532 38.000 -0.080 0.000 1.057 104 I HN 0.558 nan 8.210 nan 0.000 0.413 105 c N 0.840 119.340 118.600 -0.167 0.000 2.429 105 c HA -0.213 4.358 4.570 0.000 0.000 0.277 105 c C 2.803 176.879 174.090 -0.025 0.000 1.262 105 c CA 0.685 56.933 56.329 -0.135 0.000 1.733 105 c CB -1.090 41.285 42.510 -0.225 0.000 2.010 105 c HN 0.421 nan 8.230 nan 0.000 0.483 106 F N 1.377 121.270 119.950 -0.095 0.000 2.134 106 F HA -0.015 4.511 4.527 -0.001 0.000 0.299 106 F C 2.530 178.309 175.800 -0.035 0.000 1.097 106 F CA 1.844 59.778 58.000 -0.109 0.000 1.264 106 F CB -1.301 37.468 39.000 -0.385 0.000 1.001 106 F HN 0.184 nan 8.300 nan 0.000 0.479 107 R N 0.823 121.403 120.500 0.133 0.000 2.081 107 R HA -0.197 4.143 4.340 0.000 0.000 0.235 107 R C 2.119 178.462 176.300 0.071 0.000 1.131 107 R CA 1.729 57.875 56.100 0.078 0.000 0.960 107 R CB -0.853 29.468 30.300 0.035 0.000 0.856 107 R HN 0.375 nan 8.270 nan 0.000 0.436 108 Q N -0.515 119.319 119.800 0.057 0.000 2.291 108 Q HA -0.030 4.311 4.340 0.000 0.000 0.205 108 Q C 0.320 176.364 176.000 0.072 0.000 0.970 108 Q CA 1.397 57.228 55.803 0.048 0.000 0.876 108 Q CB 0.192 28.945 28.738 0.025 0.000 0.935 108 Q HN 0.369 nan 8.270 nan 0.000 0.455 109 N N -0.573 118.195 118.700 0.113 0.000 2.200 109 N HA 0.095 4.835 4.740 0.000 0.000 0.224 109 N C 0.764 176.377 175.510 0.173 0.000 1.179 109 N CA -0.021 53.112 53.050 0.137 0.000 0.877 109 N CB 0.555 39.135 38.487 0.156 0.000 1.072 109 N HN 0.268 nan 8.380 nan 0.000 0.519 110 L N 1.281 122.595 121.223 0.151 0.000 2.127 110 L HA -0.194 4.146 4.340 0.000 0.000 0.211 110 L C 2.000 178.952 176.870 0.136 0.000 1.089 110 L CA 1.353 56.277 54.840 0.140 0.000 0.757 110 L CB -0.340 41.762 42.059 0.071 0.000 0.899 110 L HN 0.379 nan 8.230 nan 0.000 0.434 111 N N -1.353 117.411 118.700 0.107 0.000 2.364 111 N HA -0.177 4.563 4.740 0.000 0.000 0.183 111 N C 1.200 176.776 175.510 0.110 0.000 1.022 111 N CA 1.451 54.555 53.050 0.090 0.000 0.883 111 N CB -0.203 38.323 38.487 0.065 0.000 0.965 111 N HN 0.313 nan 8.380 nan 0.000 0.438 112 T N -4.623 110.017 114.554 0.142 0.000 3.040 112 T HA 0.054 4.404 4.350 0.000 0.000 0.266 112 T C 0.094 174.919 174.700 0.209 0.000 1.005 112 T CA -0.759 61.430 62.100 0.148 0.000 0.906 112 T CB -0.632 68.310 68.868 0.123 0.000 1.082 112 T HN 0.265 nan 8.240 nan 0.000 0.531 113 Y N 2.822 123.187 120.300 0.107 0.000 2.810 113 Y HA 0.361 4.913 4.550 0.002 0.000 0.332 113 Y C 0.236 176.230 175.900 0.158 0.000 1.243 113 Y CA 0.101 58.279 58.100 0.128 0.000 1.537 113 Y CB 0.376 38.839 38.460 0.004 0.000 1.265 113 Y HN 0.227 nan 8.280 nan 0.000 0.572 114 S N 5.688 121.347 115.700 -0.070 0.000 2.605 114 S HA 0.303 4.773 4.470 0.000 0.000 0.308 114 S C 0.468 174.927 174.600 -0.235 0.000 1.113 114 S CA -0.898 57.246 58.200 -0.094 0.000 1.049 114 S CB 0.982 64.052 63.200 -0.216 0.000 1.001 114 S HN 0.870 nan 8.310 nan 0.000 0.480 115 K N 2.874 123.252 120.400 -0.037 0.000 2.281 115 K HA -0.128 4.192 4.320 0.000 0.000 0.203 115 K C 1.954 178.458 176.600 -0.160 0.000 1.046 115 K CA 1.329 57.615 56.287 -0.003 0.000 0.938 115 K CB -0.050 32.490 32.500 0.067 0.000 0.737 115 K HN 0.707 nan 8.250 nan 0.000 0.458 116 K N -0.128 120.089 120.400 -0.305 0.000 2.360 116 K HA -0.163 4.158 4.320 0.000 0.000 0.201 116 K C 0.791 177.157 176.600 -0.390 0.000 1.046 116 K CA 1.316 57.390 56.287 -0.357 0.000 0.945 116 K CB -0.094 32.133 32.500 -0.455 0.000 0.750 116 K HN 0.128 nan 8.250 nan 0.000 0.464 117 Y N 1.201 121.258 120.300 -0.406 0.000 2.466 117 Y HA 0.286 4.836 4.550 -0.000 0.000 0.272 117 Y C 0.762 176.342 175.900 -0.533 0.000 1.169 117 Y CA -0.468 57.233 58.100 -0.665 0.000 1.285 117 Y CB -0.203 37.436 38.460 -1.369 0.000 1.078 117 Y HN -0.046 nan 8.280 nan 0.000 0.523 118 M N 0.480 119.974 119.600 -0.176 0.000 2.245 118 M HA 0.068 4.548 4.480 0.000 0.000 0.344 118 M C 0.562 176.886 176.300 0.040 0.000 1.170 118 M CA 0.437 55.734 55.300 -0.003 0.000 1.135 118 M CB 0.358 32.989 32.600 0.052 0.000 1.574 118 M HN 0.163 nan 8.290 nan 0.000 0.452 119 L N 1.520 122.783 121.223 0.067 0.000 3.717 119 L HA -0.274 4.066 4.340 0.000 0.000 0.414 119 L C -0.497 176.419 176.870 0.076 0.000 1.228 119 L CA -0.035 54.836 54.840 0.052 0.000 0.918 119 L CB -2.186 39.885 42.059 0.020 0.000 1.865 119 L HN 0.639 nan 8.230 nan 0.000 0.922 120 Y N 3.568 123.849 120.300 -0.031 0.000 2.632 120 Y HA 0.250 4.800 4.550 -0.000 0.000 0.329 120 Y C -1.243 174.652 175.900 -0.009 0.000 1.174 120 Y CA -1.843 56.240 58.100 -0.028 0.000 1.469 120 Y CB 0.603 39.030 38.460 -0.055 0.000 1.242 120 Y HN -0.007 nan 8.280 nan 0.000 0.540 121 P HA 0.045 nan 4.420 nan 0.000 0.276 121 P C -0.539 176.667 177.300 -0.156 0.000 1.230 121 P CA -0.196 62.803 63.100 -0.167 0.000 0.776 121 P CB 0.818 32.505 31.700 -0.021 0.000 0.888 125 L N 1.215 121.964 121.223 -0.789 0.000 2.591 125 L HA 0.237 4.577 4.340 0.000 0.000 0.228 125 L C -0.141 176.638 176.870 -0.151 0.000 1.133 125 L CA 0.250 54.717 54.840 -0.622 0.000 0.880 125 L CB -0.108 41.493 42.059 -0.762 0.000 1.033 125 L HN 0.303 nan 8.230 nan 0.000 0.450 126 c N 1.474 120.028 118.600 -0.078 0.000 2.250 126 c HA 0.394 4.964 4.570 0.000 0.000 0.319 126 c C 0.215 174.307 174.090 0.004 0.000 1.124 126 c CA -0.971 55.358 56.329 0.001 0.000 1.527 126 c CB -0.478 42.029 42.510 -0.005 0.000 2.001 126 c HN 0.312 nan 8.230 nan 0.000 0.435 127 K N 1.857 122.266 120.400 0.016 0.000 2.375 127 K HA 0.872 5.192 4.320 0.000 0.000 0.249 127 K C -0.068 176.562 176.600 0.050 0.000 0.942 127 K CA -0.320 55.986 56.287 0.033 0.000 0.806 127 K CB 1.792 34.308 32.500 0.027 0.000 1.227 127 K HN 0.901 nan 8.250 nan 0.000 0.430 128 G N 0.985 109.822 108.800 0.060 0.000 2.712 128 G HA2 -0.105 3.855 3.960 0.000 0.000 0.686 128 G HA3 -0.105 3.855 3.960 0.000 0.000 0.686 128 G C -1.304 173.657 174.900 0.101 0.000 1.181 128 G CA -0.939 44.201 45.100 0.067 0.000 0.762 128 G HN 0.448 nan 8.290 nan 0.000 0.641 129 E N -0.421 119.836 120.200 0.095 0.000 2.266 129 E HA 0.630 4.980 4.350 0.000 0.000 0.277 129 E C -0.297 176.379 176.600 0.126 0.000 1.018 129 E CA -0.641 55.835 56.400 0.127 0.000 0.840 129 E CB 1.656 31.414 29.700 0.098 0.000 1.082 129 E HN 0.622 nan 8.360 nan 0.000 0.395 130 L N 3.719 125.058 121.223 0.194 0.000 2.372 130 L HA 0.349 4.689 4.340 0.000 0.000 0.274 130 L C 0.138 177.165 176.870 0.261 0.000 0.988 130 L CA -0.504 54.420 54.840 0.140 0.000 0.833 130 L CB 1.065 43.107 42.059 -0.027 0.000 1.236 130 L HN 0.324 nan 8.230 nan 0.000 0.410 133 c N 0.000 118.686 118.600 0.144 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.379 56.329 0.083 0.000 1.963 133 c CB 0.000 42.459 42.510 -0.084 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568