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 1s8h_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLELGKMIL QETGXKNAIT SYGSYGcNcG WGHRGQPKDA TDRccFVHKc DATA SEQUENCE cYKKLTXXDX cXXXXXNHKT DRYSYSWKNK AIIcXEEKNP cLKEMcEcDK DATA SEQUENCE AVAIcLRENL DTYNKKYKAY FKXFKcXKKP ETc 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 0.000 174.406 174.600 -0.323 0.000 1.055 1 S CA 0.000 58.010 58.200 -0.316 0.000 1.107 1 S CB 0.000 63.062 63.200 -0.231 0.000 0.593 2 L N 0.979 122.046 121.223 -0.260 0.000 2.261 2 L HA -0.054 4.286 4.340 -0.000 0.000 0.216 2 L C 2.232 179.040 176.870 -0.103 0.000 1.114 2 L CA 1.065 55.801 54.840 -0.174 0.000 0.777 2 L CB -0.880 41.076 42.059 -0.171 0.000 0.910 2 L HN 0.602 nan 8.230 nan 0.000 0.440 3 L N -0.567 120.583 121.223 -0.122 0.000 2.017 3 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 3 L C 2.497 179.316 176.870 -0.085 0.000 1.073 3 L CA 1.224 56.012 54.840 -0.086 0.000 0.745 3 L CB -0.412 41.590 42.059 -0.095 0.000 0.894 3 L HN 0.205 nan 8.230 nan 0.000 0.432 4 E N 0.081 120.177 120.200 -0.174 0.000 2.072 4 E HA -0.196 4.154 4.350 -0.000 0.000 0.190 4 E C 1.889 178.427 176.600 -0.104 0.000 0.982 4 E CA 0.752 57.076 56.400 -0.126 0.000 0.803 4 E CB -0.316 29.069 29.700 -0.525 0.000 0.755 4 E HN 0.186 nan 8.360 nan 0.000 0.453 5 L N 0.565 121.723 121.223 -0.107 0.000 2.012 5 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 5 L C 2.086 178.929 176.870 -0.044 0.000 1.073 5 L CA 2.420 57.222 54.840 -0.062 0.000 0.748 5 L CB -1.102 40.951 42.059 -0.010 0.000 0.891 5 L HN 0.186 nan 8.230 nan 0.000 0.431 6 G N -0.859 107.936 108.800 -0.009 0.000 2.440 6 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.218 6 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.218 6 G C 1.751 176.644 174.900 -0.012 0.000 1.154 6 G CA 0.949 46.062 45.100 0.022 0.000 0.767 6 G HN 0.466 nan 8.290 nan 0.000 0.552 7 K N -0.403 119.990 120.400 -0.011 0.000 2.057 7 K HA 0.071 4.391 4.320 -0.000 0.000 0.206 7 K C 2.637 179.196 176.600 -0.069 0.000 1.050 7 K CA 0.953 57.232 56.287 -0.014 0.000 0.935 7 K CB -0.206 32.335 32.500 0.068 0.000 0.715 7 K HN 0.288 nan 8.250 nan 0.000 0.439 8 M N 0.405 119.961 119.600 -0.074 0.000 2.117 8 M HA -0.173 4.306 4.480 -0.000 0.000 0.262 8 M C 2.083 178.270 176.300 -0.189 0.000 1.065 8 M CA 1.535 56.735 55.300 -0.166 0.000 1.114 8 M CB -0.231 32.230 32.600 -0.231 0.000 1.361 8 M HN 0.182 nan 8.290 nan 0.000 0.408 9 I N -0.134 120.354 120.570 -0.136 0.000 2.252 9 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 9 I C 2.356 178.412 176.117 -0.101 0.000 1.102 9 I CA 0.776 62.007 61.300 -0.114 0.000 1.385 9 I CB -0.293 37.668 38.000 -0.065 0.000 1.064 9 I HN 0.262 nan 8.210 nan 0.000 0.414 10 L N 0.639 121.796 121.223 -0.110 0.000 2.046 10 L HA -0.237 4.102 4.340 -0.000 0.000 0.208 10 L C 2.441 179.174 176.870 -0.229 0.000 1.077 10 L CA 1.881 56.645 54.840 -0.127 0.000 0.747 10 L CB -0.660 41.333 42.059 -0.110 0.000 0.896 10 L HN 0.220 nan 8.230 nan 0.000 0.432 11 Q N -0.953 118.607 119.800 -0.401 0.000 2.084 11 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 11 Q C 2.060 177.719 176.000 -0.568 0.000 0.978 11 Q CA 1.729 57.059 55.803 -0.789 0.000 0.844 11 Q CB -0.035 27.772 28.738 -1.551 0.000 0.898 11 Q HN 0.519 nan 8.270 nan 0.000 0.426 12 E N -0.598 119.403 120.200 -0.332 0.000 2.102 12 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 12 E C 2.078 178.655 176.600 -0.040 0.000 0.971 12 E CA 1.688 58.034 56.400 -0.090 0.000 0.821 12 E CB 0.094 29.770 29.700 -0.040 0.000 0.777 12 E HN 0.449 nan 8.360 nan 0.000 0.460 13 T N -2.187 112.332 114.554 -0.059 0.000 3.037 13 T HA 0.339 4.688 4.350 -0.000 0.000 0.251 13 T C 1.076 175.753 174.700 -0.038 0.000 1.079 13 T CA 0.636 62.722 62.100 -0.023 0.000 1.067 13 T CB 0.448 69.335 68.868 0.031 0.000 0.948 13 T HN 0.272 nan 8.240 nan 0.000 0.496 17 N N 1.289 119.964 118.700 -0.042 0.000 2.420 17 N HA 0.114 4.853 4.740 -0.000 0.000 0.262 17 N C 0.508 176.046 175.510 0.047 0.000 1.144 17 N CA 0.480 53.526 53.050 -0.006 0.000 0.952 17 N CB 1.560 40.030 38.487 -0.029 0.000 1.081 17 N HN 0.705 nan 8.380 nan 0.000 0.480 18 A N 5.351 128.243 122.820 0.119 0.000 1.902 18 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 18 A C 2.185 179.888 177.584 0.200 0.000 1.181 18 A CA 0.995 53.177 52.037 0.241 0.000 0.623 18 A CB -0.365 18.763 19.000 0.214 0.000 0.818 18 A HN 0.810 nan 8.150 nan 0.000 0.443 19 I N 0.059 120.688 120.570 0.099 0.000 2.202 19 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 19 I C 2.843 178.888 176.117 -0.120 0.000 1.091 19 I CA 1.928 63.193 61.300 -0.059 0.000 1.368 19 I CB -0.425 37.533 38.000 -0.071 0.000 1.058 19 I HN 0.549 nan 8.210 nan 0.000 0.410 20 T N -3.392 111.122 114.554 -0.066 0.000 2.978 20 T HA 0.016 4.366 4.350 -0.000 0.000 0.262 20 T C 1.849 176.517 174.700 -0.054 0.000 1.063 20 T CA 1.061 63.120 62.100 -0.069 0.000 1.140 20 T CB -0.084 68.752 68.868 -0.053 0.000 0.886 20 T HN 0.114 nan 8.240 nan 0.000 0.470 21 S N 0.086 115.723 115.700 -0.105 0.000 2.470 21 S HA 0.236 4.706 4.470 -0.000 0.000 0.222 21 S C 0.813 175.229 174.600 -0.307 0.000 1.024 21 S CA 0.107 58.160 58.200 -0.245 0.000 0.931 21 S CB -0.166 62.682 63.200 -0.586 0.000 0.791 21 S HN 0.637 nan 8.310 nan 0.000 0.513 22 Y N -0.032 120.335 120.300 0.112 0.000 2.448 22 Y HA 0.363 4.913 4.550 0.000 0.000 0.257 22 Y C 2.201 178.141 175.900 0.066 0.000 1.089 22 Y CA -0.434 57.737 58.100 0.119 0.000 1.245 22 Y CB -0.540 37.967 38.460 0.078 0.000 1.282 22 Y HN 0.240 nan 8.280 nan 0.000 0.529 23 G N 0.017 108.820 108.800 0.006 0.000 2.498 23 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.219 23 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.219 23 G C 0.976 175.627 174.900 -0.415 0.000 1.119 23 G CA 1.273 46.094 45.100 -0.465 0.000 0.766 23 G HN 0.356 nan 8.290 nan 0.000 0.552 24 S N -2.009 113.629 115.700 -0.104 0.000 3.025 24 S HA 0.324 4.794 4.470 -0.000 0.000 0.251 24 S C -0.598 174.170 174.600 0.279 0.000 0.954 24 S CA -0.819 57.405 58.200 0.040 0.000 1.092 24 S CB -0.204 63.065 63.200 0.114 0.000 1.079 24 S HN 0.188 nan 8.310 nan 0.000 0.543 25 Y N 2.814 123.179 120.300 0.109 0.000 2.326 25 Y HA 0.550 5.100 4.550 -0.000 0.000 0.337 25 Y C 1.031 177.030 175.900 0.165 0.000 1.023 25 Y CA 1.029 59.213 58.100 0.140 0.000 1.143 25 Y CB 0.485 39.026 38.460 0.134 0.000 1.183 25 Y HN 0.699 nan 8.280 nan 0.000 0.485 26 G N 3.266 111.957 108.800 -0.180 0.000 2.578 26 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.275 26 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.275 26 G C 0.561 175.611 174.900 0.249 0.000 1.271 26 G CA -0.026 44.910 45.100 -0.272 0.000 0.941 26 G HN 0.861 nan 8.290 nan 0.000 0.564 27 c N 0.660 119.346 118.600 0.144 0.000 2.791 27 c HA 0.345 4.915 4.570 -0.000 0.000 0.270 27 c C 1.935 176.189 174.090 0.274 0.000 1.257 27 c CA 0.631 57.087 56.329 0.211 0.000 1.699 27 c CB -1.246 41.312 42.510 0.080 0.000 1.904 27 c HN 0.607 nan 8.230 nan 0.000 0.603 28 N N -1.435 117.447 118.700 0.303 0.000 2.249 28 N HA 0.035 4.775 4.740 -0.000 0.000 0.239 28 N C 1.119 176.805 175.510 0.294 0.000 1.185 28 N CA 0.368 53.597 53.050 0.298 0.000 0.825 28 N CB 0.022 38.669 38.487 0.267 0.000 1.372 28 N HN 0.347 nan 8.380 nan 0.000 0.472 29 c N 1.669 120.448 118.600 0.297 0.000 2.466 29 c HA 0.129 4.699 4.570 -0.000 0.000 0.278 29 c C 1.816 176.036 174.090 0.216 0.000 1.288 29 c CA 0.144 56.645 56.329 0.286 0.000 1.722 29 c CB -1.168 41.554 42.510 0.354 0.000 2.017 29 c HN 0.341 nan 8.230 nan 0.000 0.488 30 G N -0.307 108.430 108.800 -0.106 0.000 2.559 30 G HA2 0.154 4.114 3.960 -0.000 0.000 0.235 30 G HA3 0.154 4.114 3.960 -0.000 0.000 0.235 30 G C -0.645 174.111 174.900 -0.240 0.000 1.266 30 G CA -0.224 44.422 45.100 -0.757 0.000 0.847 30 G HN 0.474 nan 8.290 nan 0.000 0.583 31 W N 0.427 121.597 121.300 -0.217 0.000 2.304 31 W HA 0.488 5.148 4.660 0.000 0.000 0.313 31 W C 1.158 177.796 176.519 0.199 0.000 1.323 31 W CA -0.129 57.239 57.345 0.039 0.000 1.223 31 W CB 0.230 29.722 29.460 0.054 0.000 1.237 31 W HN 1.222 nan 8.180 nan 0.000 0.535 32 G N 1.434 110.480 108.800 0.410 0.000 2.179 32 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 32 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 32 G C 0.245 175.403 174.900 0.430 0.000 0.977 32 G CA -0.071 45.253 45.100 0.374 0.000 0.641 32 G HN 0.717 nan 8.290 nan 0.000 0.533 33 H N 0.568 119.800 119.070 0.270 0.000 2.767 33 H HA 0.537 5.093 4.556 -0.000 0.000 0.316 33 H C 0.606 176.040 175.328 0.177 0.000 1.059 33 H CA -0.159 56.026 56.048 0.229 0.000 1.461 33 H CB 0.616 30.535 29.762 0.261 0.000 1.475 33 H HN 0.208 nan 8.280 nan 0.000 0.531 34 R N 1.212 121.846 120.500 0.223 0.000 2.795 34 R HA 0.655 4.995 4.340 -0.000 0.000 0.275 34 R C -0.457 175.896 176.300 0.089 0.000 0.981 34 R CA -0.398 55.796 56.100 0.156 0.000 0.917 34 R CB 2.502 32.872 30.300 0.117 0.000 1.202 34 R HN 0.938 nan 8.270 nan 0.000 0.469 35 G N 0.250 109.076 108.800 0.042 0.000 2.361 35 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.305 35 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.305 35 G C -1.610 173.225 174.900 -0.108 0.000 1.367 35 G CA -1.131 43.956 45.100 -0.021 0.000 0.951 35 G HN 0.396 nan 8.290 nan 0.000 0.615 36 Q N 0.680 120.407 119.800 -0.122 0.000 2.274 36 Q HA 0.236 4.576 4.340 -0.000 0.000 0.280 36 Q C -2.124 173.783 176.000 -0.155 0.000 1.047 36 Q CA -1.032 54.663 55.803 -0.179 0.000 0.907 36 Q CB 0.732 29.395 28.738 -0.124 0.000 1.171 36 Q HN 0.216 nan 8.270 nan 0.000 0.381 37 P HA -0.096 nan 4.420 nan 0.000 0.264 37 P C 0.143 177.339 177.300 -0.173 0.000 1.183 37 P CA 0.182 63.198 63.100 -0.140 0.000 0.763 37 P CB 0.629 32.267 31.700 -0.104 0.000 0.807 38 K N 1.819 122.044 120.400 -0.292 0.000 2.243 38 K HA 0.029 4.349 4.320 -0.000 0.000 0.201 38 K C 0.635 177.034 176.600 -0.336 0.000 1.051 38 K CA 1.298 57.297 56.287 -0.481 0.000 0.970 38 K CB -0.259 31.500 32.500 -1.235 0.000 0.755 38 K HN 0.665 nan 8.250 nan 0.000 0.465 39 D N -2.961 117.315 120.400 -0.206 0.000 2.851 39 D HA 0.218 4.858 4.640 -0.000 0.000 0.339 39 D C 0.528 176.839 176.300 0.018 0.000 1.347 39 D CA -0.091 53.885 54.000 -0.041 0.000 0.888 39 D CB 0.048 40.878 40.800 0.051 0.000 1.431 39 D HN -0.171 nan 8.370 nan 0.000 0.509 40 A N -0.291 122.562 122.820 0.055 0.000 1.898 40 A HA -0.047 4.272 4.320 -0.000 0.000 0.216 40 A C 1.972 179.595 177.584 0.066 0.000 1.181 40 A CA 2.497 54.569 52.037 0.058 0.000 0.620 40 A CB -1.316 17.720 19.000 0.060 0.000 0.819 40 A HN 0.596 nan 8.150 nan 0.000 0.442 41 T N -0.162 114.444 114.554 0.086 0.000 2.684 41 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 41 T C 1.714 176.451 174.700 0.062 0.000 1.036 41 T CA 1.860 63.994 62.100 0.056 0.000 1.148 41 T CB -0.414 68.460 68.868 0.011 0.000 0.863 41 T HN 0.557 nan 8.240 nan 0.000 0.436 42 D N 0.361 120.840 120.400 0.132 0.000 2.144 42 D HA -0.040 4.600 4.640 -0.000 0.000 0.200 42 D C 2.287 178.662 176.300 0.125 0.000 0.978 42 D CA 0.771 54.861 54.000 0.149 0.000 0.833 42 D CB -0.142 40.693 40.800 0.059 0.000 0.961 42 D HN 0.225 nan 8.370 nan 0.000 0.470 43 R N -0.450 120.107 120.500 0.095 0.000 2.092 43 R HA -0.091 4.249 4.340 -0.000 0.000 0.231 43 R C 2.201 178.593 176.300 0.155 0.000 1.119 43 R CA 1.208 57.389 56.100 0.135 0.000 0.970 43 R CB -0.435 29.919 30.300 0.091 0.000 0.864 43 R HN 0.254 nan 8.270 nan 0.000 0.440 44 c N -0.255 118.398 118.600 0.088 0.000 2.401 44 c HA -0.176 4.394 4.570 -0.000 0.000 0.276 44 c C 2.854 176.990 174.090 0.077 0.000 1.233 44 c CA 0.580 56.937 56.329 0.047 0.000 1.753 44 c CB -0.999 41.496 42.510 -0.024 0.000 2.029 44 c HN 0.666 nan 8.230 nan 0.000 0.478 45 c N -0.455 118.212 118.600 0.112 0.000 2.450 45 c HA -0.045 4.525 4.570 -0.000 0.000 0.279 45 c C 2.397 176.609 174.090 0.204 0.000 1.335 45 c CA 0.469 56.902 56.329 0.174 0.000 1.749 45 c CB -1.599 41.025 42.510 0.190 0.000 1.963 45 c HN 0.667 nan 8.230 nan 0.000 0.501 46 F N 1.908 121.891 119.950 0.055 0.000 2.102 46 F HA -0.126 4.401 4.527 0.000 0.000 0.298 46 F C 2.214 178.006 175.800 -0.012 0.000 1.105 46 F CA 1.636 59.645 58.000 0.015 0.000 1.239 46 F CB -0.708 38.298 39.000 0.011 0.000 0.991 46 F HN 0.035 nan 8.300 nan 0.000 0.474 47 V N 0.538 120.389 119.914 -0.104 0.000 2.332 47 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 47 V C 2.604 178.604 176.094 -0.155 0.000 1.055 47 V CA 2.372 64.556 62.300 -0.194 0.000 1.038 47 V CB -1.117 30.691 31.823 -0.025 0.000 0.651 47 V HN 0.550 nan 8.190 nan 0.000 0.450 48 H N 0.549 119.536 119.070 -0.140 0.000 2.319 48 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 48 H C 2.436 177.622 175.328 -0.237 0.000 1.092 48 H CA 2.060 58.057 56.048 -0.085 0.000 1.302 48 H CB 0.194 29.963 29.762 0.012 0.000 1.373 48 H HN 0.383 nan 8.280 nan 0.000 0.497 49 K N -0.163 119.947 120.400 -0.482 0.000 2.097 49 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 49 K C 2.555 178.655 176.600 -0.832 0.000 1.050 49 K CA 1.182 56.893 56.287 -0.960 0.000 0.938 49 K CB -0.017 32.170 32.500 -0.520 0.000 0.718 49 K HN 0.306 nan 8.250 nan 0.000 0.442 50 c N 0.386 118.613 118.600 -0.623 0.000 2.413 50 c HA -0.186 4.384 4.570 -0.000 0.000 0.276 50 c C 3.017 176.883 174.090 -0.373 0.000 1.248 50 c CA 0.317 56.341 56.329 -0.508 0.000 1.742 50 c CB -0.891 41.272 42.510 -0.578 0.000 2.017 50 c HN 0.671 nan 8.230 nan 0.000 0.481 51 c N 0.966 119.370 118.600 -0.327 0.000 2.436 51 c HA -0.130 4.440 4.570 -0.000 0.000 0.277 51 c C 2.771 176.778 174.090 -0.138 0.000 1.241 51 c CA 1.638 57.861 56.329 -0.176 0.000 1.721 51 c CB -1.435 41.033 42.510 -0.070 0.000 2.043 51 c HN 0.774 nan 8.230 nan 0.000 0.472 52 Y N 0.478 120.639 120.300 -0.233 0.000 2.490 52 Y HA 0.333 4.882 4.550 -0.000 0.000 0.285 52 Y C 2.061 177.868 175.900 -0.156 0.000 1.117 52 Y CA 0.870 58.858 58.100 -0.187 0.000 1.262 52 Y CB -1.026 37.282 38.460 -0.254 0.000 1.043 52 Y HN 0.140 nan 8.280 nan 0.000 0.553 53 K N 1.424 121.594 120.400 -0.382 0.000 2.362 53 K HA -0.097 4.223 4.320 -0.000 0.000 0.200 53 K C 1.779 178.320 176.600 -0.099 0.000 1.046 53 K CA 1.390 57.544 56.287 -0.221 0.000 0.952 53 K CB -0.077 32.215 32.500 -0.347 0.000 0.753 53 K HN 0.593 nan 8.250 nan 0.000 0.466 54 K N 0.732 121.073 120.400 -0.100 0.000 2.366 54 K HA 0.005 4.325 4.320 -0.000 0.000 0.198 54 K C 0.278 176.866 176.600 -0.020 0.000 1.044 54 K CA 0.337 56.589 56.287 -0.059 0.000 0.973 54 K CB -0.015 32.443 32.500 -0.069 0.000 0.767 54 K HN -0.001 nan 8.250 nan 0.000 0.475 55 L N 3.751 124.977 121.223 0.006 0.000 2.369 55 L HA 0.117 4.457 4.340 -0.000 0.000 0.279 55 L C 0.484 177.371 176.870 0.027 0.000 1.108 55 L CA -0.555 54.298 54.840 0.022 0.000 0.852 55 L CB 0.679 42.765 42.059 0.045 0.000 1.169 55 L HN 0.280 nan 8.230 nan 0.000 0.452 68 H N 3.592 122.588 119.070 -0.125 0.000 2.387 68 H HA 0.013 4.569 4.556 -0.000 0.000 0.299 68 H C 0.744 175.919 175.328 -0.254 0.000 1.099 68 H CA 1.692 57.585 56.048 -0.258 0.000 1.315 68 H CB 0.693 30.064 29.762 -0.652 0.000 1.380 68 H HN 0.520 nan 8.280 nan 0.000 0.513 69 K N -0.522 119.796 120.400 -0.136 0.000 2.076 69 K HA -0.042 4.277 4.320 -0.000 0.000 0.204 69 K C 2.116 178.613 176.600 -0.171 0.000 1.051 69 K CA 1.656 57.842 56.287 -0.168 0.000 0.949 69 K CB 0.174 32.598 32.500 -0.127 0.000 0.726 69 K HN 0.418 nan 8.250 nan 0.000 0.443 70 T N -1.906 112.577 114.554 -0.119 0.000 2.971 70 T HA 0.083 4.433 4.350 -0.000 0.000 0.252 70 T C 0.325 174.975 174.700 -0.084 0.000 1.022 70 T CA -0.313 61.732 62.100 -0.091 0.000 0.980 70 T CB 0.195 69.029 68.868 -0.056 0.000 1.044 70 T HN -0.170 nan 8.240 nan 0.000 0.501 71 D N 2.768 123.122 120.400 -0.076 0.000 2.316 71 D HA 0.315 4.955 4.640 -0.000 0.000 0.245 71 D C 0.070 176.336 176.300 -0.057 0.000 1.171 71 D CA -0.173 53.801 54.000 -0.043 0.000 0.856 71 D CB 1.092 41.888 40.800 -0.006 0.000 1.090 71 D HN 0.362 nan 8.370 nan 0.000 0.476 72 R N 1.901 122.354 120.500 -0.078 0.000 2.641 72 R HA 0.302 4.642 4.340 -0.000 0.000 0.269 72 R C -0.244 176.031 176.300 -0.042 0.000 1.074 72 R CA -0.244 55.765 56.100 -0.152 0.000 1.133 72 R CB 0.509 30.735 30.300 -0.124 0.000 1.029 72 R HN 0.455 nan 8.270 nan 0.000 0.488 73 Y N -2.615 117.687 120.300 0.002 0.000 2.638 73 Y HA 0.539 5.089 4.550 -0.000 0.000 0.339 73 Y C -0.847 175.099 175.900 0.077 0.000 1.084 73 Y CA -1.467 56.649 58.100 0.026 0.000 1.068 73 Y CB 1.101 39.570 38.460 0.014 0.000 1.294 73 Y HN 0.286 nan 8.280 nan 0.000 0.480 74 S N 1.661 117.563 115.700 0.338 0.000 2.442 74 S HA 0.580 5.050 4.470 -0.000 0.000 0.297 74 S C -1.456 173.371 174.600 0.378 0.000 1.131 74 S CA -0.614 57.726 58.200 0.233 0.000 1.092 74 S CB -0.030 63.243 63.200 0.122 0.000 0.998 74 S HN 0.721 nan 8.310 nan 0.000 0.478 75 Y N 0.018 120.421 120.300 0.170 0.000 2.625 75 Y HA 0.796 5.346 4.550 -0.000 0.000 0.338 75 Y C -0.992 174.982 175.900 0.123 0.000 1.123 75 Y CA -0.980 57.219 58.100 0.165 0.000 1.046 75 Y CB 0.782 39.390 38.460 0.247 0.000 1.299 75 Y HN 0.396 nan 8.280 nan 0.000 0.464 76 S N 2.266 117.987 115.700 0.035 0.000 2.526 76 S HA 0.261 4.730 4.470 -0.000 0.000 0.293 76 S C -1.947 172.768 174.600 0.192 0.000 1.092 76 S CA -0.684 57.478 58.200 -0.063 0.000 0.980 76 S CB 1.256 64.456 63.200 -0.001 0.000 1.048 76 S HN 0.812 nan 8.310 nan 0.000 0.483 77 W N 4.600 125.866 121.300 -0.057 0.000 2.316 77 W HA 0.484 5.144 4.660 -0.000 0.000 0.339 77 W C -0.709 175.821 176.519 0.017 0.000 1.002 77 W CA -0.472 56.909 57.345 0.061 0.000 1.465 77 W CB 0.142 29.642 29.460 0.066 0.000 1.300 77 W HN 0.557 nan 8.180 nan 0.000 0.378 78 K N 5.899 126.146 120.400 -0.255 0.000 2.471 78 K HA 0.178 4.498 4.320 -0.000 0.000 0.252 78 K C 0.199 176.590 176.600 -0.348 0.000 0.938 78 K CA -0.427 55.717 56.287 -0.239 0.000 0.796 78 K CB 0.648 33.088 32.500 -0.100 0.000 1.161 78 K HN 0.460 nan 8.250 nan 0.000 0.425 79 N N 4.373 122.885 118.700 -0.314 0.000 2.725 79 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 79 N C -1.097 174.160 175.510 -0.422 0.000 1.031 79 N CA 1.125 54.007 53.050 -0.280 0.000 0.720 79 N CB -0.586 37.796 38.487 -0.175 0.000 0.930 79 N HN 0.815 nan 8.380 nan 0.000 0.543 80 K N -3.926 116.031 120.400 -0.738 0.000 3.071 80 K HA -0.191 4.129 4.320 -0.000 0.000 0.265 80 K C 0.050 175.980 176.600 -1.118 0.000 1.060 80 K CA 1.342 57.002 56.287 -1.045 0.000 0.767 80 K CB -1.936 30.345 32.500 -0.364 0.000 1.241 80 K HN 0.739 nan 8.250 nan 0.000 0.486 81 A N -0.035 122.126 122.820 -1.099 0.000 2.572 81 A HA 0.744 5.064 4.320 -0.000 0.000 0.295 81 A C -0.228 177.319 177.584 -0.062 0.000 1.072 81 A CA -0.869 50.914 52.037 -0.424 0.000 0.691 81 A CB 1.216 20.105 19.000 -0.185 0.000 1.291 81 A HN 0.167 nan 8.150 nan 0.000 0.404 82 I N 1.741 122.474 120.570 0.273 0.000 2.416 82 I HA 0.286 4.456 4.170 -0.000 0.000 0.288 82 I C -0.632 175.611 176.117 0.209 0.000 1.051 82 I CA 0.215 61.739 61.300 0.373 0.000 1.375 82 I CB 0.650 38.818 38.000 0.281 0.000 1.407 82 I HN 0.393 nan 8.210 nan 0.000 0.516 83 I N 5.889 126.610 120.570 0.250 0.000 2.410 83 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 83 I C 0.022 176.264 176.117 0.208 0.000 1.009 83 I CA -0.458 60.937 61.300 0.159 0.000 1.111 83 I CB 1.485 39.543 38.000 0.098 0.000 1.262 83 I HN 0.607 nan 8.210 nan 0.000 0.443 87 E N 0.941 121.180 120.200 0.066 0.000 2.187 87 E HA 0.367 4.717 4.350 -0.000 0.000 0.268 87 E C 0.176 176.794 176.600 0.029 0.000 0.896 87 E CA -0.544 55.893 56.400 0.062 0.000 0.766 87 E CB 1.153 30.889 29.700 0.059 0.000 1.142 87 E HN -0.075 nan 8.360 nan 0.000 0.408 88 K N 1.972 122.391 120.400 0.031 0.000 2.021 88 K HA 0.093 4.413 4.320 -0.000 0.000 0.205 88 K C 0.481 177.089 176.600 0.012 0.000 1.047 88 K CA 0.473 56.772 56.287 0.019 0.000 0.943 88 K CB -0.234 32.277 32.500 0.019 0.000 0.725 88 K HN 0.434 nan 8.250 nan 0.000 0.439 89 N N 1.986 120.696 118.700 0.018 0.000 2.332 89 N HA -0.059 4.681 4.740 -0.000 0.000 0.274 89 N C -2.070 173.440 175.510 0.001 0.000 1.351 89 N CA -0.896 52.161 53.050 0.013 0.000 0.875 89 N CB 0.814 39.315 38.487 0.022 0.000 1.140 89 N HN -0.099 nan 8.380 nan 0.000 0.489 90 P HA -0.146 nan 4.420 nan 0.000 0.216 90 P C 1.525 178.814 177.300 -0.018 0.000 1.153 90 P CA 0.861 63.954 63.100 -0.012 0.000 0.858 90 P CB 0.093 31.789 31.700 -0.007 0.000 0.789 91 c N -1.205 117.389 118.600 -0.010 0.000 2.446 91 c HA -0.070 4.500 4.570 -0.000 0.000 0.277 91 c C 2.597 176.673 174.090 -0.023 0.000 1.275 91 c CA 0.651 56.974 56.329 -0.010 0.000 1.727 91 c CB -1.841 40.670 42.510 0.003 0.000 2.010 91 c HN 0.084 nan 8.230 nan 0.000 0.486 92 L N 0.659 121.872 121.223 -0.016 0.000 2.156 92 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 92 L C 2.592 179.370 176.870 -0.154 0.000 1.095 92 L CA 1.581 56.405 54.840 -0.028 0.000 0.770 92 L CB -0.676 41.419 42.059 0.059 0.000 0.914 92 L HN 0.311 nan 8.230 nan 0.000 0.439 93 K N 0.298 120.635 120.400 -0.106 0.000 2.097 93 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 93 K C 2.046 178.549 176.600 -0.162 0.000 1.049 93 K CA 1.145 57.350 56.287 -0.137 0.000 0.933 93 K CB 0.087 32.549 32.500 -0.064 0.000 0.717 93 K HN 0.089 nan 8.250 nan 0.000 0.442 94 E N 0.268 120.404 120.200 -0.107 0.000 2.106 94 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 94 E C 1.891 178.432 176.600 -0.098 0.000 0.984 94 E CA 1.147 57.498 56.400 -0.081 0.000 0.806 94 E CB -0.236 29.441 29.700 -0.039 0.000 0.750 94 E HN 0.464 nan 8.360 nan 0.000 0.458 95 M N 0.129 119.648 119.600 -0.135 0.000 2.086 95 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 95 M C 2.536 178.642 176.300 -0.323 0.000 1.067 95 M CA 1.508 56.727 55.300 -0.134 0.000 1.116 95 M CB -0.284 32.246 32.600 -0.117 0.000 1.348 95 M HN 0.249 nan 8.290 nan 0.000 0.407 96 c N 1.223 119.371 118.600 -0.753 0.000 2.413 96 c HA -0.144 4.426 4.570 -0.000 0.000 0.276 96 c C 2.531 176.422 174.090 -0.331 0.000 1.248 96 c CA 1.372 57.147 56.329 -0.924 0.000 1.742 96 c CB -1.080 40.845 42.510 -0.975 0.000 2.017 96 c HN 0.570 nan 8.230 nan 0.000 0.481 97 E N -0.192 119.884 120.200 -0.207 0.000 2.106 97 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 97 E C 2.289 178.871 176.600 -0.030 0.000 0.984 97 E CA 1.434 57.779 56.400 -0.093 0.000 0.806 97 E CB -0.665 28.995 29.700 -0.067 0.000 0.750 97 E HN 0.764 nan 8.360 nan 0.000 0.458 98 c N 1.416 120.024 118.600 0.014 0.000 2.432 98 c HA -0.134 4.436 4.570 -0.000 0.000 0.277 98 c C 2.285 176.507 174.090 0.220 0.000 1.249 98 c CA 0.716 57.135 56.329 0.149 0.000 1.725 98 c CB -0.753 41.887 42.510 0.217 0.000 2.028 98 c HN 0.399 nan 8.230 nan 0.000 0.477 99 D N 0.479 120.972 120.400 0.156 0.000 2.117 99 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 99 D C 2.139 178.392 176.300 -0.079 0.000 0.982 99 D CA 1.049 55.092 54.000 0.071 0.000 0.828 99 D CB -0.530 40.328 40.800 0.097 0.000 0.967 99 D HN 0.541 nan 8.370 nan 0.000 0.464 100 K N 0.836 121.186 120.400 -0.083 0.000 2.074 100 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 100 K C 1.978 178.546 176.600 -0.054 0.000 1.048 100 K CA 1.525 57.765 56.287 -0.079 0.000 0.926 100 K CB -0.072 32.393 32.500 -0.058 0.000 0.713 100 K HN 0.032 nan 8.250 nan 0.000 0.444 101 A N 0.648 123.447 122.820 -0.035 0.000 1.933 101 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 101 A C 2.227 179.774 177.584 -0.063 0.000 1.175 101 A CA 1.573 53.594 52.037 -0.026 0.000 0.628 101 A CB -0.640 18.362 19.000 0.003 0.000 0.814 101 A HN 0.261 nan 8.150 nan 0.000 0.444 102 V N -0.451 119.386 119.914 -0.129 0.000 2.548 102 V HA -0.063 4.057 4.120 -0.000 0.000 0.249 102 V C 2.767 178.721 176.094 -0.234 0.000 1.055 102 V CA 1.845 64.006 62.300 -0.231 0.000 1.065 102 V CB -0.521 30.976 31.823 -0.543 0.000 0.681 102 V HN 0.589 nan 8.190 nan 0.000 0.462 103 A N 0.031 122.728 122.820 -0.204 0.000 1.877 103 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 103 A C 2.106 179.629 177.584 -0.102 0.000 1.186 103 A CA 2.119 54.054 52.037 -0.170 0.000 0.620 103 A CB -0.571 18.346 19.000 -0.139 0.000 0.822 103 A HN 0.549 nan 8.150 nan 0.000 0.443 104 I N -0.937 119.599 120.570 -0.055 0.000 2.179 104 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 104 I C 2.719 178.820 176.117 -0.026 0.000 1.088 104 I CA 1.349 62.641 61.300 -0.013 0.000 1.357 104 I CB -0.411 37.593 38.000 0.007 0.000 1.051 104 I HN 0.563 nan 8.210 nan 0.000 0.409 105 c N 1.165 119.736 118.600 -0.048 0.000 2.429 105 c HA -0.132 4.438 4.570 -0.000 0.000 0.277 105 c C 2.768 176.830 174.090 -0.047 0.000 1.262 105 c CA 0.783 57.090 56.329 -0.038 0.000 1.733 105 c CB -1.005 41.481 42.510 -0.040 0.000 2.010 105 c HN 0.397 nan 8.230 nan 0.000 0.483 106 L N 0.834 121.991 121.223 -0.109 0.000 2.046 106 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 106 L C 3.059 179.912 176.870 -0.028 0.000 1.077 106 L CA 1.800 56.565 54.840 -0.126 0.000 0.747 106 L CB -0.899 40.939 42.059 -0.368 0.000 0.896 106 L HN 0.397 nan 8.230 nan 0.000 0.432 107 R N 0.759 121.240 120.500 -0.031 0.000 2.081 107 R HA -0.225 4.115 4.340 -0.000 0.000 0.235 107 R C 1.996 178.310 176.300 0.024 0.000 1.131 107 R CA 1.892 57.996 56.100 0.006 0.000 0.960 107 R CB -0.178 30.130 30.300 0.012 0.000 0.856 107 R HN 0.236 nan 8.270 nan 0.000 0.436 108 E N 0.583 120.795 120.200 0.020 0.000 2.268 108 E HA -0.042 4.308 4.350 -0.000 0.000 0.195 108 E C 0.566 177.190 176.600 0.039 0.000 0.995 108 E CA 0.920 57.337 56.400 0.028 0.000 0.836 108 E CB 0.025 29.738 29.700 0.023 0.000 0.763 108 E HN 0.335 nan 8.360 nan 0.000 0.491 109 N N -0.147 118.581 118.700 0.046 0.000 2.238 109 N HA 0.088 4.828 4.740 -0.000 0.000 0.222 109 N C 0.811 176.387 175.510 0.109 0.000 1.133 109 N CA -0.028 53.064 53.050 0.070 0.000 0.854 109 N CB 0.466 38.993 38.487 0.066 0.000 1.041 109 N HN 0.217 nan 8.380 nan 0.000 0.510 110 L N 1.046 122.326 121.223 0.094 0.000 2.191 110 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 110 L C 2.148 179.092 176.870 0.122 0.000 1.103 110 L CA 1.133 56.038 54.840 0.107 0.000 0.769 110 L CB -0.223 41.863 42.059 0.045 0.000 0.908 110 L HN 0.177 nan 8.230 nan 0.000 0.438 111 D N -1.072 119.384 120.400 0.094 0.000 2.263 111 D HA -0.181 4.459 4.640 -0.000 0.000 0.208 111 D C 1.540 177.903 176.300 0.105 0.000 0.971 111 D CA 1.728 55.779 54.000 0.085 0.000 0.867 111 D CB -0.307 40.530 40.800 0.061 0.000 0.929 111 D HN 0.399 nan 8.370 nan 0.000 0.492 112 T N -4.054 110.579 114.554 0.131 0.000 3.085 112 T HA 0.092 4.442 4.350 -0.000 0.000 0.264 112 T C 0.345 175.165 174.700 0.199 0.000 1.019 112 T CA -0.866 61.317 62.100 0.138 0.000 0.910 112 T CB -1.008 67.928 68.868 0.113 0.000 1.059 112 T HN 0.100 nan 8.240 nan 0.000 0.542 113 Y N 3.186 123.552 120.300 0.110 0.000 2.721 113 Y HA 0.334 4.884 4.550 -0.000 0.000 0.329 113 Y C -0.019 175.982 175.900 0.170 0.000 1.211 113 Y CA -0.111 58.078 58.100 0.149 0.000 1.512 113 Y CB 0.242 38.735 38.460 0.055 0.000 1.249 113 Y HN 0.196 nan 8.280 nan 0.000 0.549 114 N N 5.604 124.215 118.700 -0.149 0.000 2.448 114 N HA 0.177 4.917 4.740 -0.000 0.000 0.279 114 N C -0.048 175.259 175.510 -0.338 0.000 1.025 114 N CA -0.561 52.389 53.050 -0.167 0.000 0.898 114 N CB 1.360 39.719 38.487 -0.214 0.000 1.303 114 N HN 0.735 nan 8.380 nan 0.000 0.495 115 K N 1.781 122.079 120.400 -0.170 0.000 2.442 115 K HA -0.134 4.186 4.320 -0.000 0.000 0.198 115 K C 1.469 177.918 176.600 -0.251 0.000 1.044 115 K CA 0.757 56.974 56.287 -0.118 0.000 0.948 115 K CB 0.288 32.796 32.500 0.013 0.000 0.762 115 K HN 0.580 nan 8.250 nan 0.000 0.472 116 K N 0.088 120.241 120.400 -0.413 0.000 2.211 116 K HA -0.158 4.161 4.320 -0.000 0.000 0.203 116 K C 1.017 177.244 176.600 -0.622 0.000 1.050 116 K CA 1.340 57.323 56.287 -0.506 0.000 0.945 116 K CB -0.108 32.038 32.500 -0.591 0.000 0.732 116 K HN 0.061 nan 8.250 nan 0.000 0.451 117 Y N 1.408 121.312 120.300 -0.660 0.000 2.523 117 Y HA 0.155 4.705 4.550 -0.000 0.000 0.279 117 Y C 2.103 177.523 175.900 -0.800 0.000 1.139 117 Y CA 0.024 57.495 58.100 -1.049 0.000 1.296 117 Y CB -0.135 37.350 38.460 -1.625 0.000 1.045 117 Y HN 0.079 nan 8.280 nan 0.000 0.538 118 K N 1.107 121.293 120.400 -0.356 0.000 2.103 118 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 118 K C 0.551 177.183 176.600 0.055 0.000 1.048 118 K CA 1.248 57.519 56.287 -0.026 0.000 0.930 118 K CB -0.124 32.409 32.500 0.055 0.000 0.716 118 K HN 0.168 nan 8.250 nan 0.000 0.444 119 A N 0.239 123.081 122.820 0.038 0.000 2.786 119 A HA 0.250 4.570 4.320 -0.000 0.000 0.346 119 A C -0.883 176.816 177.584 0.190 0.000 1.265 119 A CA -0.553 51.559 52.037 0.125 0.000 0.858 119 A CB 0.159 19.215 19.000 0.094 0.000 1.118 119 A HN 0.402 nan 8.150 nan 0.000 0.482 120 Y N 0.771 121.124 120.300 0.089 0.000 2.531 120 Y HA 0.157 4.707 4.550 -0.000 0.000 0.249 120 Y C 1.118 177.143 175.900 0.208 0.000 1.168 120 Y CA -0.890 57.253 58.100 0.072 0.000 1.226 120 Y CB -0.091 38.357 38.460 -0.020 0.000 1.177 120 Y HN 0.752 nan 8.280 nan 0.000 0.527 121 F N 1.147 121.201 119.950 0.174 0.000 2.120 121 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 121 F C 1.070 176.840 175.800 -0.049 0.000 1.095 121 F CA 1.525 59.544 58.000 0.031 0.000 1.249 121 F CB -0.107 38.974 39.000 0.136 0.000 0.995 121 F HN -0.198 nan 8.300 nan 0.000 0.480 125 K N 1.930 122.192 120.400 -0.230 0.000 2.326 125 K HA 0.584 4.904 4.320 -0.000 0.000 0.275 125 K C -0.680 175.908 176.600 -0.020 0.000 1.018 125 K CA -0.145 56.062 56.287 -0.133 0.000 0.962 125 K CB 0.933 33.363 32.500 -0.115 0.000 0.953 125 K HN 0.558 nan 8.250 nan 0.000 0.475 129 K N 3.025 123.405 120.400 -0.033 0.000 2.448 129 K HA 0.158 4.478 4.320 -0.000 0.000 0.278 129 K C -2.248 174.320 176.600 -0.054 0.000 1.009 129 K CA -1.103 55.164 56.287 -0.033 0.000 0.995 129 K CB 0.336 32.821 32.500 -0.025 0.000 0.917 129 K HN 0.307 nan 8.250 nan 0.000 0.481 130 P HA 0.009 nan 4.420 nan 0.000 0.271 130 P C -0.162 177.079 177.300 -0.099 0.000 1.218 130 P CA -0.021 63.019 63.100 -0.100 0.000 0.780 130 P CB 0.581 32.265 31.700 -0.027 0.000 0.901 131 E N 1.525 121.607 120.200 -0.196 0.000 2.385 131 E HA 0.242 4.592 4.350 -0.000 0.000 0.254 131 E C -0.537 176.086 176.600 0.038 0.000 1.228 131 E CA -0.544 55.792 56.400 -0.108 0.000 0.956 131 E CB 0.011 29.621 29.700 -0.150 0.000 1.116 131 E HN 0.203 nan 8.360 nan 0.000 0.507 132 T N 0.295 114.911 114.554 0.102 0.000 2.909 132 T HA 0.183 4.533 4.350 -0.000 0.000 0.289 132 T C 0.163 175.033 174.700 0.284 0.000 1.005 132 T CA -0.602 61.596 62.100 0.165 0.000 1.084 132 T CB 0.658 69.573 68.868 0.079 0.000 0.975 132 T HN 0.470 nan 8.240 nan 0.000 0.509 133 c N 0.000 118.720 118.600 0.200 0.000 2.653 133 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 133 c CA 0.000 56.344 56.329 0.025 0.000 1.963 133 c CB 0.000 42.425 42.510 -0.141 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568