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 2pr0_1_A DATA FIRST_RESID 1 DATA SEQUENCE WEETKEcAFT EFFKLAPLAS NPALSVcQDA SGWQMLPPAG YPTPEQLKLM DATA SEQUENCE cGTAEcFTLI DAIKALNPND cILVFGDVRL NVKKLVTEFE PScF 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.533 176.519 0.024 0.000 1.175 1 W CA 0.000 57.359 57.345 0.023 0.000 1.226 1 W CB 0.000 29.481 29.460 0.035 0.000 1.126 2 E N 1.349 121.739 120.200 0.318 0.000 2.299 2 E HA 0.154 4.488 4.350 -0.027 0.000 0.272 2 E C 0.425 177.126 176.600 0.169 0.000 1.043 2 E CA 0.717 57.226 56.400 0.181 0.000 0.895 2 E CB 0.815 30.599 29.700 0.140 0.000 1.011 2 E HN 0.348 nan 8.360 nan 0.000 0.432 3 E N 2.729 123.006 120.200 0.128 0.000 2.489 3 E HA 0.105 4.439 4.350 -0.027 0.000 0.204 3 E C 0.241 176.892 176.600 0.084 0.000 1.006 3 E CA 0.353 56.821 56.400 0.113 0.000 0.936 3 E CB 0.942 30.704 29.700 0.104 0.000 1.002 3 E HN 0.537 nan 8.360 nan 0.000 0.488 4 T N 0.064 114.661 114.554 0.071 0.000 3.232 4 T HA 0.065 4.399 4.350 -0.027 0.000 0.259 4 T C 0.784 175.515 174.700 0.051 0.000 0.987 4 T CA -0.247 61.887 62.100 0.057 0.000 1.096 4 T CB 0.831 69.728 68.868 0.049 0.000 1.131 4 T HN -0.097 nan 8.240 nan 0.000 0.445 5 K N 3.168 123.598 120.400 0.051 0.000 2.472 5 K HA 0.009 4.313 4.320 -0.027 0.000 0.280 5 K C -0.319 176.305 176.600 0.040 0.000 1.028 5 K CA 0.448 56.762 56.287 0.044 0.000 1.045 5 K CB 0.333 32.859 32.500 0.044 0.000 0.902 5 K HN 0.285 nan 8.250 nan 0.000 0.478 6 E N 3.212 123.435 120.200 0.038 0.000 2.343 6 E HA 0.095 4.428 4.350 -0.027 0.000 0.269 6 E C -0.244 176.369 176.600 0.022 0.000 1.047 6 E CA -0.865 55.555 56.400 0.033 0.000 0.874 6 E CB 0.920 30.650 29.700 0.050 0.000 1.033 6 E HN 0.601 nan 8.360 nan 0.000 0.409 7 c N 2.263 120.857 118.600 -0.010 0.000 2.676 7 c HA 0.248 4.802 4.570 -0.027 0.000 0.416 7 c C 1.041 175.137 174.090 0.010 0.000 1.299 7 c CA -0.521 55.787 56.329 -0.036 0.000 2.048 7 c CB -0.442 41.985 42.510 -0.138 0.000 2.713 7 c HN 0.759 nan 8.230 nan 0.000 0.624 8 A N 1.918 124.751 122.820 0.023 0.000 2.466 8 A HA 0.233 4.537 4.320 -0.027 0.000 0.238 8 A C 0.772 178.415 177.584 0.099 0.000 1.074 8 A CA -0.196 51.891 52.037 0.083 0.000 0.774 8 A CB -0.184 18.865 19.000 0.081 0.000 1.015 8 A HN 0.910 nan 8.150 nan 0.000 0.498 9 F N 1.826 121.821 119.950 0.075 0.000 2.250 9 F HA -0.183 4.327 4.527 -0.027 0.000 0.301 9 F C 2.622 178.483 175.800 0.101 0.000 1.077 9 F CA 2.556 60.629 58.000 0.121 0.000 1.348 9 F CB -0.393 38.682 39.000 0.126 0.000 1.040 9 F HN 0.674 nan 8.300 nan 0.000 0.509 10 T N -2.637 112.000 114.554 0.138 0.000 2.946 10 T HA -0.242 4.092 4.350 -0.027 0.000 0.271 10 T C 1.692 176.367 174.700 -0.041 0.000 1.104 10 T CA 1.310 63.511 62.100 0.168 0.000 1.114 10 T CB -0.539 68.466 68.868 0.228 0.000 0.867 10 T HN 0.314 nan 8.240 nan 0.000 0.513 11 E N 0.758 120.842 120.200 -0.193 0.000 2.160 11 E HA -0.068 4.266 4.350 -0.027 0.000 0.195 11 E C 1.449 177.806 176.600 -0.405 0.000 0.991 11 E CA 1.079 57.309 56.400 -0.283 0.000 0.810 11 E CB -0.726 28.756 29.700 -0.363 0.000 0.742 11 E HN 0.722 nan 8.360 nan 0.000 0.466 12 F N -0.996 118.634 119.950 -0.533 0.000 2.134 12 F HA -0.124 4.385 4.527 -0.031 0.000 0.299 12 F C 1.740 177.292 175.800 -0.413 0.000 1.097 12 F CA 1.047 58.690 58.000 -0.594 0.000 1.264 12 F CB -0.294 38.121 39.000 -0.976 0.000 1.001 12 F HN 0.064 nan 8.300 nan 0.000 0.479 13 F N 0.219 120.166 119.950 -0.006 0.000 2.365 13 F HA -0.130 4.379 4.527 -0.029 0.000 0.300 13 F C 2.023 177.811 175.800 -0.019 0.000 1.090 13 F CA 0.689 58.692 58.000 0.005 0.000 1.408 13 F CB -0.542 38.472 39.000 0.025 0.000 1.060 13 F HN -0.155 nan 8.300 nan 0.000 0.534 14 K N 0.583 121.039 120.400 0.093 0.000 2.211 14 K HA -0.133 4.170 4.320 -0.027 0.000 0.204 14 K C 1.714 178.317 176.600 0.004 0.000 1.047 14 K CA 1.022 57.327 56.287 0.031 0.000 0.935 14 K CB -0.272 32.213 32.500 -0.025 0.000 0.728 14 K HN 0.359 nan 8.250 nan 0.000 0.452 15 L N 0.188 121.400 121.223 -0.018 0.000 2.478 15 L HA -0.017 4.307 4.340 -0.027 0.000 0.223 15 L C 2.392 179.261 176.870 -0.003 0.000 1.140 15 L CA 0.127 54.946 54.840 -0.035 0.000 0.842 15 L CB -0.535 41.479 42.059 -0.074 0.000 0.953 15 L HN 0.157 nan 8.230 nan 0.000 0.452 16 A N 1.390 124.235 122.820 0.043 0.000 1.927 16 A HA -0.173 4.131 4.320 -0.027 0.000 0.220 16 A C -0.012 177.585 177.584 0.021 0.000 1.185 16 A CA 1.849 53.916 52.037 0.051 0.000 0.639 16 A CB -1.760 17.294 19.000 0.091 0.000 0.820 16 A HN 0.308 nan 8.150 nan 0.000 0.451 17 P HA -0.083 nan 4.420 nan 0.000 0.222 17 P C 1.195 178.493 177.300 -0.004 0.000 1.147 17 P CA 0.623 63.727 63.100 0.006 0.000 0.790 17 P CB -0.188 31.516 31.700 0.006 0.000 0.780 18 L N -1.065 120.150 121.223 -0.014 0.000 2.191 18 L HA -0.144 4.180 4.340 -0.027 0.000 0.212 18 L C 2.292 179.146 176.870 -0.026 0.000 1.103 18 L CA 1.254 56.079 54.840 -0.025 0.000 0.769 18 L CB -1.074 40.958 42.059 -0.045 0.000 0.908 18 L HN -0.017 nan 8.230 nan 0.000 0.438 19 A N -1.060 121.748 122.820 -0.021 0.000 2.121 19 A HA -0.076 4.228 4.320 -0.027 0.000 0.218 19 A C 2.185 179.762 177.584 -0.012 0.000 1.154 19 A CA 1.347 53.372 52.037 -0.020 0.000 0.679 19 A CB -0.215 18.778 19.000 -0.012 0.000 0.795 19 A HN 0.348 nan 8.150 nan 0.000 0.458 20 S N 0.179 115.875 115.700 -0.007 0.000 2.572 20 S HA 0.114 4.568 4.470 -0.027 0.000 0.228 20 S C 0.314 174.913 174.600 -0.002 0.000 0.963 20 S CA -0.494 57.704 58.200 -0.003 0.000 0.939 20 S CB -0.175 63.025 63.200 0.001 0.000 0.804 20 S HN 0.553 nan 8.310 nan 0.000 0.480 21 N N 2.653 121.350 118.700 -0.005 0.000 2.469 21 N HA 0.264 4.988 4.740 -0.027 0.000 0.253 21 N C -2.213 173.296 175.510 -0.001 0.000 0.970 21 N CA -1.926 51.123 53.050 -0.001 0.000 0.940 21 N CB 1.761 40.247 38.487 -0.002 0.000 1.128 21 N HN -0.047 nan 8.380 nan 0.000 0.503 22 P HA -0.027 nan 4.420 nan 0.000 0.228 22 P C 0.741 178.047 177.300 0.011 0.000 1.151 22 P CA 0.530 63.633 63.100 0.006 0.000 0.770 22 P CB 0.283 31.988 31.700 0.009 0.000 0.786 23 A N -0.402 122.427 122.820 0.015 0.000 2.066 23 A HA -0.088 4.216 4.320 -0.027 0.000 0.218 23 A C 2.057 179.651 177.584 0.018 0.000 1.157 23 A CA 0.689 52.740 52.037 0.024 0.000 0.670 23 A CB -1.317 17.703 19.000 0.033 0.000 0.804 23 A HN 0.152 nan 8.150 nan 0.000 0.453 24 L N 0.929 122.153 121.223 0.001 0.000 1.955 24 L HA -0.200 4.123 4.340 -0.027 0.000 0.213 24 L C 2.726 179.585 176.870 -0.018 0.000 1.072 24 L CA 3.067 57.896 54.840 -0.017 0.000 0.755 24 L CB -0.740 41.296 42.059 -0.039 0.000 0.888 24 L HN 0.425 nan 8.230 nan 0.000 0.432 25 S N -1.792 113.897 115.700 -0.018 0.000 2.428 25 S HA -0.104 4.350 4.470 -0.027 0.000 0.230 25 S C 1.959 176.560 174.600 0.002 0.000 1.014 25 S CA 1.038 59.227 58.200 -0.018 0.000 0.957 25 S CB -1.046 62.143 63.200 -0.018 0.000 0.784 25 S HN 0.291 nan 8.310 nan 0.000 0.499 26 V N 1.344 121.266 119.914 0.014 0.000 2.343 26 V HA -0.206 3.898 4.120 -0.027 0.000 0.247 26 V C 2.803 178.922 176.094 0.042 0.000 1.051 26 V CA 1.684 64.001 62.300 0.028 0.000 1.036 26 V CB -1.056 30.787 31.823 0.034 0.000 0.654 26 V HN 0.819 nan 8.190 nan 0.000 0.451 27 c N -0.182 118.448 118.600 0.049 0.000 2.476 27 c HA -0.144 4.410 4.570 -0.027 0.000 0.278 27 c C 2.836 176.984 174.090 0.096 0.000 1.274 27 c CA 1.277 57.653 56.329 0.079 0.000 1.713 27 c CB -0.887 41.675 42.510 0.087 0.000 2.039 27 c HN 0.627 nan 8.230 nan 0.000 0.484 28 Q N 0.311 120.147 119.800 0.059 0.000 2.084 28 Q HA -0.184 4.139 4.340 -0.027 0.000 0.202 28 Q C 1.746 177.765 176.000 0.031 0.000 0.978 28 Q CA 2.063 57.883 55.803 0.029 0.000 0.844 28 Q CB -0.225 28.471 28.738 -0.070 0.000 0.898 28 Q HN 0.677 nan 8.270 nan 0.000 0.426 29 D N 0.341 120.753 120.400 0.021 0.000 2.144 29 D HA -0.089 4.535 4.640 -0.027 0.000 0.200 29 D C 1.724 178.046 176.300 0.036 0.000 0.978 29 D CA 1.254 55.266 54.000 0.020 0.000 0.833 29 D CB -0.202 40.605 40.800 0.013 0.000 0.961 29 D HN 0.252 nan 8.370 nan 0.000 0.470 30 A N 0.654 123.503 122.820 0.048 0.000 1.969 30 A HA -0.109 4.195 4.320 -0.027 0.000 0.218 30 A C 2.251 179.874 177.584 0.064 0.000 1.169 30 A CA 2.085 54.154 52.037 0.054 0.000 0.635 30 A CB -0.250 18.787 19.000 0.061 0.000 0.810 30 A HN 0.319 nan 8.150 nan 0.000 0.445 31 S N -3.338 112.415 115.700 0.087 0.000 2.497 31 S HA 0.418 4.872 4.470 -0.027 0.000 0.218 31 S C 1.526 176.195 174.600 0.116 0.000 1.023 31 S CA 1.106 59.370 58.200 0.105 0.000 0.913 31 S CB 0.181 63.462 63.200 0.135 0.000 0.800 31 S HN 1.830 nan 8.310 nan 0.000 0.505 32 G N 0.541 109.405 108.800 0.106 0.000 2.199 32 G HA2 -0.299 3.645 3.960 -0.027 0.000 0.254 32 G HA3 -0.299 3.645 3.960 -0.027 0.000 0.254 32 G C -0.204 174.767 174.900 0.117 0.000 0.982 32 G CA 0.067 45.218 45.100 0.085 0.000 0.632 32 G HN 0.669 nan 8.290 nan 0.000 0.529 33 W N 2.929 124.213 121.300 -0.025 0.000 2.287 33 W HA 0.691 5.345 4.660 -0.010 0.000 0.313 33 W C -0.012 176.471 176.519 -0.061 0.000 1.267 33 W CA -0.557 56.764 57.345 -0.039 0.000 1.201 33 W CB 0.810 30.243 29.460 -0.045 0.000 1.196 33 W HN 0.112 nan 8.180 nan 0.000 0.536 34 Q N 6.452 125.690 119.800 -0.936 0.000 2.333 34 Q HA 0.218 4.542 4.340 -0.027 0.000 0.267 34 Q C 0.286 175.437 176.000 -1.415 0.000 1.012 34 Q CA -0.720 54.529 55.803 -0.923 0.000 0.824 34 Q CB 1.906 30.358 28.738 -0.476 0.000 1.290 34 Q HN 0.792 nan 8.270 nan 0.000 0.449 35 M N 2.152 121.014 119.600 -1.229 0.000 2.552 35 M HA 0.201 4.665 4.480 -0.027 0.000 0.264 35 M C -0.473 175.525 176.300 -0.503 0.000 1.159 35 M CA 1.334 56.120 55.300 -0.856 0.000 1.176 35 M CB 0.816 33.054 32.600 -0.604 0.000 1.327 35 M HN 0.491 nan 8.290 nan 0.000 0.481 36 L N 2.698 123.666 121.223 -0.425 0.000 2.377 36 L HA 0.480 4.804 4.340 -0.027 0.000 0.270 36 L C -2.227 174.463 176.870 -0.299 0.000 0.991 36 L CA -1.941 52.706 54.840 -0.322 0.000 0.851 36 L CB 1.108 43.037 42.059 -0.216 0.000 1.218 36 L HN 0.097 nan 8.230 nan 0.000 0.420 37 P HA 0.285 nan 4.420 nan 0.000 0.274 37 P C -2.733 174.221 177.300 -0.576 0.000 1.237 37 P CA -1.676 61.095 63.100 -0.548 0.000 0.793 37 P CB -0.023 31.338 31.700 -0.564 0.000 0.977 38 P HA 0.096 nan 4.420 nan 0.000 0.271 38 P C 0.191 177.313 177.300 -0.297 0.000 1.226 38 P CA 0.141 62.970 63.100 -0.451 0.000 0.765 38 P CB 0.305 31.811 31.700 -0.324 0.000 0.835 39 A N 3.289 125.934 122.820 -0.291 0.000 2.178 39 A HA 0.481 4.784 4.320 -0.027 0.000 0.211 39 A C 1.161 178.748 177.584 0.005 0.000 1.157 39 A CA 0.966 52.931 52.037 -0.120 0.000 0.780 39 A CB -0.982 17.920 19.000 -0.164 0.000 0.828 39 A HN 0.734 nan 8.150 nan 0.000 0.476 40 G N -1.523 107.272 108.800 -0.008 0.000 2.482 40 G HA2 -0.162 3.782 3.960 -0.027 0.000 0.214 40 G HA3 -0.162 3.782 3.960 -0.027 0.000 0.214 40 G C -0.361 174.610 174.900 0.118 0.000 1.271 40 G CA -0.355 44.733 45.100 -0.020 0.000 0.944 40 G HN 0.414 nan 8.290 nan 0.000 0.568 41 Y N 1.898 122.299 120.300 0.168 0.000 2.411 41 Y HA 0.422 4.957 4.550 -0.025 0.000 0.333 41 Y C -1.255 174.703 175.900 0.097 0.000 1.186 41 Y CA -0.570 57.587 58.100 0.095 0.000 1.381 41 Y CB 0.266 38.731 38.460 0.007 0.000 1.273 41 Y HN 0.329 nan 8.280 nan 0.000 0.546 42 P HA -0.049 nan 4.420 nan 0.000 0.265 42 P C -0.116 177.223 177.300 0.065 0.000 1.187 42 P CA -0.070 62.993 63.100 -0.061 0.000 0.766 42 P CB 0.322 31.818 31.700 -0.339 0.000 0.820 43 T N 0.961 115.576 114.554 0.102 0.000 2.813 43 T HA 0.168 4.502 4.350 -0.027 0.000 0.297 43 T C -1.761 172.955 174.700 0.026 0.000 1.036 43 T CA -1.399 60.742 62.100 0.069 0.000 1.044 43 T CB -0.075 68.839 68.868 0.077 0.000 0.993 43 T HN 0.155 nan 8.240 nan 0.000 0.535 44 P HA -0.136 nan 4.420 nan 0.000 0.215 44 P C 1.518 178.815 177.300 -0.004 0.000 1.157 44 P CA 1.568 64.664 63.100 -0.007 0.000 0.874 44 P CB -0.023 31.674 31.700 -0.005 0.000 0.790 45 E N -0.195 120.012 120.200 0.011 0.000 2.204 45 E HA -0.237 4.096 4.350 -0.027 0.000 0.195 45 E C 1.977 178.590 176.600 0.022 0.000 0.990 45 E CA 1.172 57.581 56.400 0.014 0.000 0.821 45 E CB -0.623 29.090 29.700 0.022 0.000 0.750 45 E HN 0.250 nan 8.360 nan 0.000 0.477 46 Q N -0.197 119.623 119.800 0.034 0.000 2.083 46 Q HA -0.095 4.229 4.340 -0.027 0.000 0.198 46 Q C 2.193 178.196 176.000 0.004 0.000 0.969 46 Q CA 1.275 57.108 55.803 0.051 0.000 0.838 46 Q CB -0.097 28.703 28.738 0.103 0.000 0.900 46 Q HN 0.332 nan 8.270 nan 0.000 0.436 47 L N 1.272 122.477 121.223 -0.030 0.000 2.093 47 L HA -0.184 4.139 4.340 -0.027 0.000 0.208 47 L C 2.160 179.004 176.870 -0.044 0.000 1.085 47 L CA 1.867 56.674 54.840 -0.054 0.000 0.755 47 L CB -0.375 41.637 42.059 -0.078 0.000 0.904 47 L HN 0.028 nan 8.230 nan 0.000 0.435 48 K N -0.527 119.852 120.400 -0.036 0.000 2.057 48 K HA -0.149 4.154 4.320 -0.027 0.000 0.207 48 K C 1.975 178.571 176.600 -0.007 0.000 1.049 48 K CA 1.859 58.123 56.287 -0.037 0.000 0.931 48 K CB -0.360 32.123 32.500 -0.029 0.000 0.714 48 K HN 0.422 nan 8.250 nan 0.000 0.440 49 L N 0.249 121.482 121.223 0.016 0.000 2.093 49 L HA -0.124 4.200 4.340 -0.027 0.000 0.208 49 L C 2.664 179.572 176.870 0.064 0.000 1.085 49 L CA 1.265 56.129 54.840 0.040 0.000 0.755 49 L CB -0.393 41.695 42.059 0.048 0.000 0.904 49 L HN 0.280 nan 8.230 nan 0.000 0.435 50 M N -1.129 118.507 119.600 0.060 0.000 2.132 50 M HA -0.211 4.252 4.480 -0.027 0.000 0.263 50 M C 2.418 178.829 176.300 0.184 0.000 1.065 50 M CA 1.425 56.780 55.300 0.091 0.000 1.122 50 M CB -0.548 32.070 32.600 0.030 0.000 1.365 50 M HN 0.359 nan 8.290 nan 0.000 0.411 51 c N 0.058 118.726 118.600 0.113 0.000 2.432 51 c HA -0.036 4.518 4.570 -0.027 0.000 0.282 51 c C 2.500 176.747 174.090 0.261 0.000 1.388 51 c CA 1.069 57.471 56.329 0.123 0.000 1.777 51 c CB -1.702 40.719 42.510 -0.148 0.000 1.882 51 c HN 0.746 nan 8.230 nan 0.000 0.520 52 G N -0.774 108.117 108.800 0.152 0.000 3.042 52 G HA2 0.153 4.097 3.960 -0.027 0.000 0.212 52 G HA3 0.153 4.097 3.960 -0.027 0.000 0.212 52 G C 0.318 175.305 174.900 0.146 0.000 1.166 52 G CA 0.348 45.518 45.100 0.116 0.000 0.767 52 G HN 0.485 nan 8.290 nan 0.000 0.546 53 T N 1.065 115.753 114.554 0.224 0.000 2.809 53 T HA 0.510 4.844 4.350 -0.027 0.000 0.296 53 T C 1.428 176.308 174.700 0.300 0.000 1.015 53 T CA 0.140 62.358 62.100 0.197 0.000 0.954 53 T CB 1.693 70.649 68.868 0.147 0.000 0.950 53 T HN 0.120 nan 8.240 nan 0.000 0.450 54 A N 3.227 126.172 122.820 0.208 0.000 1.927 54 A HA -0.165 4.139 4.320 -0.027 0.000 0.220 54 A C 2.026 179.761 177.584 0.251 0.000 1.185 54 A CA 1.755 53.913 52.037 0.200 0.000 0.639 54 A CB -0.452 18.599 19.000 0.085 0.000 0.820 54 A HN 0.763 nan 8.150 nan 0.000 0.451 55 E N -1.044 119.258 120.200 0.170 0.000 2.268 55 E HA -0.106 4.228 4.350 -0.027 0.000 0.195 55 E C 1.844 178.513 176.600 0.115 0.000 0.995 55 E CA 1.047 57.522 56.400 0.124 0.000 0.836 55 E CB -0.583 29.167 29.700 0.083 0.000 0.763 55 E HN 0.675 nan 8.360 nan 0.000 0.491 56 c N -0.222 118.458 118.600 0.133 0.000 2.457 56 c HA -0.047 4.507 4.570 -0.027 0.000 0.278 56 c C 2.124 176.147 174.090 -0.112 0.000 1.309 56 c CA 0.169 56.486 56.329 -0.019 0.000 1.735 56 c CB -0.942 41.539 42.510 -0.049 0.000 1.992 56 c HN 0.367 nan 8.230 nan 0.000 0.493 57 F N 1.343 121.336 119.950 0.072 0.000 2.134 57 F HA -0.155 4.355 4.527 -0.028 0.000 0.299 57 F C 2.598 178.426 175.800 0.047 0.000 1.097 57 F CA 1.903 59.979 58.000 0.127 0.000 1.264 57 F CB -1.330 37.782 39.000 0.186 0.000 1.001 57 F HN 0.124 nan 8.300 nan 0.000 0.479 58 T N 0.657 115.340 114.554 0.216 0.000 2.684 58 T HA -0.212 4.122 4.350 -0.027 0.000 0.267 58 T C 1.990 176.721 174.700 0.052 0.000 1.036 58 T CA 1.447 63.618 62.100 0.119 0.000 1.148 58 T CB -0.630 68.297 68.868 0.098 0.000 0.863 58 T HN 0.111 nan 8.240 nan 0.000 0.436 59 L N 1.123 122.356 121.223 0.016 0.000 2.017 59 L HA -0.026 4.298 4.340 -0.027 0.000 0.208 59 L C 2.119 178.955 176.870 -0.056 0.000 1.073 59 L CA 1.571 56.402 54.840 -0.015 0.000 0.745 59 L CB -0.746 41.309 42.059 -0.006 0.000 0.894 59 L HN 0.171 nan 8.230 nan 0.000 0.432 60 I N -0.081 120.397 120.570 -0.154 0.000 2.226 60 I HA -0.268 3.886 4.170 -0.027 0.000 0.245 60 I C 2.107 178.185 176.117 -0.066 0.000 1.100 60 I CA 1.361 62.537 61.300 -0.207 0.000 1.374 60 I CB -1.331 36.379 38.000 -0.483 0.000 1.057 60 I HN 0.331 nan 8.210 nan 0.000 0.413 61 D N 1.008 121.409 120.400 0.002 0.000 2.144 61 D HA -0.103 4.521 4.640 -0.027 0.000 0.199 61 D C 2.260 178.574 176.300 0.022 0.000 0.984 61 D CA 1.402 55.426 54.000 0.041 0.000 0.834 61 D CB -0.027 40.821 40.800 0.079 0.000 0.955 61 D HN 0.301 nan 8.370 nan 0.000 0.465 62 A N 0.558 123.385 122.820 0.012 0.000 1.933 62 A HA -0.123 4.181 4.320 -0.027 0.000 0.218 62 A C 2.333 179.914 177.584 -0.005 0.000 1.175 62 A CA 0.846 52.887 52.037 0.007 0.000 0.628 62 A CB -0.628 18.375 19.000 0.005 0.000 0.814 62 A HN 0.205 nan 8.150 nan 0.000 0.444 63 I N -0.760 119.800 120.570 -0.017 0.000 2.252 63 I HA -0.236 3.918 4.170 -0.027 0.000 0.245 63 I C 2.475 178.579 176.117 -0.021 0.000 1.102 63 I CA 1.639 62.923 61.300 -0.027 0.000 1.385 63 I CB -0.279 37.698 38.000 -0.038 0.000 1.064 63 I HN 0.301 nan 8.210 nan 0.000 0.414 64 K N 1.300 121.693 120.400 -0.011 0.000 2.074 64 K HA -0.223 4.081 4.320 -0.027 0.000 0.209 64 K C 2.147 178.755 176.600 0.013 0.000 1.048 64 K CA 1.619 57.911 56.287 0.007 0.000 0.926 64 K CB -0.153 32.363 32.500 0.027 0.000 0.713 64 K HN 0.341 nan 8.250 nan 0.000 0.444 65 A N 0.716 123.544 122.820 0.013 0.000 2.070 65 A HA -0.085 4.219 4.320 -0.027 0.000 0.220 65 A C 1.806 179.396 177.584 0.009 0.000 1.159 65 A CA 1.007 53.053 52.037 0.015 0.000 0.656 65 A CB -0.413 18.596 19.000 0.016 0.000 0.800 65 A HN 0.305 nan 8.150 nan 0.000 0.453 66 L N -0.615 120.608 121.223 0.001 0.000 2.610 66 L HA -0.002 4.322 4.340 -0.027 0.000 0.232 66 L C 0.890 177.758 176.870 -0.002 0.000 1.149 66 L CA 0.496 55.333 54.840 -0.004 0.000 0.872 66 L CB -0.765 41.284 42.059 -0.018 0.000 0.992 66 L HN 0.705 nan 8.230 nan 0.000 0.447 67 N N 0.740 119.443 118.700 0.004 0.000 2.708 67 N HA -0.102 4.622 4.740 -0.027 0.000 0.255 67 N C -2.292 173.218 175.510 0.000 0.000 1.046 67 N CA -0.444 52.613 53.050 0.011 0.000 0.715 67 N CB -0.242 38.254 38.487 0.015 0.000 0.895 67 N HN 0.121 nan 8.380 nan 0.000 0.545 68 P HA 0.085 nan 4.420 nan 0.000 0.271 68 P C -0.434 176.859 177.300 -0.012 0.000 1.216 68 P CA 0.138 63.215 63.100 -0.038 0.000 0.776 68 P CB 0.494 32.156 31.700 -0.065 0.000 0.881 69 N N 1.426 120.111 118.700 -0.024 0.000 2.483 69 N HA 0.055 4.779 4.740 -0.027 0.000 0.269 69 N C -0.029 175.496 175.510 0.025 0.000 1.209 69 N CA -0.085 52.970 53.050 0.009 0.000 0.969 69 N CB 0.368 38.855 38.487 0.000 0.000 1.173 69 N HN 0.447 nan 8.380 nan 0.000 0.475 70 D N 1.056 121.504 120.400 0.080 0.000 2.508 70 D HA 0.199 4.823 4.640 -0.027 0.000 0.224 70 D C -0.616 175.741 176.300 0.094 0.000 1.171 70 D CA -0.329 53.756 54.000 0.141 0.000 1.006 70 D CB -0.649 40.282 40.800 0.218 0.000 1.073 70 D HN 0.459 nan 8.370 nan 0.000 0.513 71 c N 1.470 120.097 118.600 0.045 0.000 3.311 71 c HA 0.563 5.117 4.570 -0.027 0.000 0.325 71 c C -0.646 173.438 174.090 -0.011 0.000 1.352 71 c CA -1.201 55.142 56.329 0.022 0.000 1.308 71 c CB 0.633 43.142 42.510 -0.000 0.000 1.619 71 c HN 0.242 nan 8.230 nan 0.000 0.469 72 I N 2.376 122.945 120.570 -0.002 0.000 2.337 72 I HA 0.314 4.468 4.170 -0.027 0.000 0.291 72 I C 0.090 176.172 176.117 -0.059 0.000 1.046 72 I CA -0.171 61.118 61.300 -0.018 0.000 1.324 72 I CB 0.860 38.874 38.000 0.024 0.000 1.409 72 I HN 0.674 nan 8.210 nan 0.000 0.494 73 L N 8.628 129.778 121.223 -0.123 0.000 2.313 73 L HA 0.304 4.627 4.340 -0.027 0.000 0.282 73 L C -0.252 176.591 176.870 -0.046 0.000 1.092 73 L CA 0.143 54.866 54.840 -0.196 0.000 0.831 73 L CB 0.969 42.819 42.059 -0.348 0.000 1.159 73 L HN 0.297 nan 8.230 nan 0.000 0.442 74 V N 6.404 126.359 119.914 0.067 0.000 2.384 74 V HA 0.387 4.491 4.120 -0.027 0.000 0.287 74 V C -0.763 175.561 176.094 0.383 0.000 1.020 74 V CA -0.446 61.962 62.300 0.179 0.000 0.850 74 V CB 1.272 33.179 31.823 0.139 0.000 0.987 74 V HN 0.595 nan 8.190 nan 0.000 0.436 75 F N 5.035 125.074 119.950 0.149 0.000 2.824 75 F HA 0.659 5.173 4.527 -0.022 0.000 0.375 75 F C 0.724 176.556 175.800 0.054 0.000 1.190 75 F CA 0.579 58.664 58.000 0.141 0.000 1.180 75 F CB 0.793 39.890 39.000 0.162 0.000 1.477 75 F HN 0.826 nan 8.300 nan 0.000 0.542 76 G N 4.845 113.513 108.800 -0.221 0.000 2.561 76 G HA2 -0.431 3.513 3.960 -0.027 0.000 0.289 76 G HA3 -0.431 3.513 3.960 -0.027 0.000 0.289 76 G C 0.506 175.387 174.900 -0.032 0.000 1.169 76 G CA 0.675 45.671 45.100 -0.173 0.000 0.980 76 G HN 0.773 nan 8.290 nan 0.000 0.550 77 D N 0.270 120.664 120.400 -0.010 0.000 2.340 77 D HA 0.288 4.911 4.640 -0.027 0.000 0.220 77 D C 1.054 177.391 176.300 0.062 0.000 1.039 77 D CA 0.502 54.517 54.000 0.026 0.000 0.866 77 D CB 0.049 40.861 40.800 0.019 0.000 0.913 77 D HN 0.531 nan 8.370 nan 0.000 0.523 78 V N 0.957 120.930 119.914 0.098 0.000 2.488 78 V HA 0.283 4.386 4.120 -0.027 0.000 0.277 78 V C 0.382 176.536 176.094 0.099 0.000 1.046 78 V CA -0.309 62.061 62.300 0.117 0.000 0.986 78 V CB 0.724 32.654 31.823 0.179 0.000 0.989 78 V HN 0.094 nan 8.190 nan 0.000 0.475 79 R N 6.018 126.554 120.500 0.059 0.000 2.502 79 R HA 0.787 5.111 4.340 -0.027 0.000 0.300 79 R C -1.128 175.150 176.300 -0.037 0.000 0.984 79 R CA -0.590 55.531 56.100 0.036 0.000 0.882 79 R CB 1.969 32.309 30.300 0.067 0.000 1.180 79 R HN 0.761 nan 8.270 nan 0.000 0.444 80 L N -0.314 120.828 121.223 -0.135 0.000 2.540 80 L HA 0.626 4.950 4.340 -0.027 0.000 0.256 80 L C -1.508 175.234 176.870 -0.214 0.000 1.001 80 L CA -1.131 53.500 54.840 -0.349 0.000 0.843 80 L CB 2.468 44.008 42.059 -0.864 0.000 1.436 80 L HN 0.350 nan 8.230 nan 0.000 0.410 81 N N 1.271 119.884 118.700 -0.145 0.000 2.485 81 N HA 0.290 5.014 4.740 -0.027 0.000 0.243 81 N C 0.430 175.821 175.510 -0.199 0.000 0.987 81 N CA -0.318 52.665 53.050 -0.112 0.000 0.940 81 N CB 1.914 40.382 38.487 -0.032 0.000 1.122 81 N HN 0.655 nan 8.380 nan 0.000 0.509 82 V N 4.438 124.230 119.914 -0.204 0.000 2.427 82 V HA -0.153 3.951 4.120 -0.027 0.000 0.248 82 V C 2.446 178.423 176.094 -0.195 0.000 1.051 82 V CA 1.435 63.620 62.300 -0.192 0.000 1.048 82 V CB -0.387 31.329 31.823 -0.177 0.000 0.666 82 V HN 0.673 nan 8.190 nan 0.000 0.456 83 K N 0.510 120.787 120.400 -0.204 0.000 2.057 83 K HA -0.251 4.053 4.320 -0.027 0.000 0.207 83 K C 2.312 178.569 176.600 -0.572 0.000 1.049 83 K CA 1.862 58.010 56.287 -0.231 0.000 0.931 83 K CB -0.143 32.314 32.500 -0.072 0.000 0.714 83 K HN 0.406 nan 8.250 nan 0.000 0.440 84 K N 0.764 120.616 120.400 -0.914 0.000 2.026 84 K HA -0.188 4.116 4.320 -0.027 0.000 0.208 84 K C 2.239 178.505 176.600 -0.557 0.000 1.048 84 K CA 1.359 56.806 56.287 -1.401 0.000 0.929 84 K CB -0.230 31.540 32.500 -1.217 0.000 0.713 84 K HN 0.122 nan 8.250 nan 0.000 0.439 85 L N 1.289 122.373 121.223 -0.232 0.000 1.990 85 L HA -0.192 4.132 4.340 -0.027 0.000 0.213 85 L C 2.196 179.015 176.870 -0.084 0.000 1.072 85 L CA 2.071 56.880 54.840 -0.051 0.000 0.755 85 L CB -0.570 41.456 42.059 -0.055 0.000 0.889 85 L HN 0.230 nan 8.230 nan 0.000 0.432 86 V N -4.830 115.011 119.914 -0.120 0.000 2.719 86 V HA -0.100 4.004 4.120 -0.027 0.000 0.252 86 V C 2.146 178.250 176.094 0.017 0.000 1.065 86 V CA 1.796 64.058 62.300 -0.063 0.000 1.086 86 V CB -1.444 30.340 31.823 -0.065 0.000 0.700 86 V HN 0.512 nan 8.190 nan 0.000 0.467 87 T N 0.733 115.274 114.554 -0.022 0.000 2.857 87 T HA -0.054 4.280 4.350 -0.027 0.000 0.266 87 T C 1.687 176.462 174.700 0.125 0.000 1.048 87 T CA 1.879 64.036 62.100 0.094 0.000 1.139 87 T CB -0.223 68.768 68.868 0.205 0.000 0.874 87 T HN 0.663 nan 8.240 nan 0.000 0.455 88 E N -0.142 120.100 120.200 0.069 0.000 2.474 88 E HA 0.133 4.467 4.350 -0.027 0.000 0.194 88 E C 1.382 178.020 176.600 0.062 0.000 1.041 88 E CA -0.214 56.235 56.400 0.083 0.000 0.874 88 E CB -0.036 29.691 29.700 0.044 0.000 0.914 88 E HN 0.415 nan 8.360 nan 0.000 0.498 89 F N 2.599 122.506 119.950 -0.072 0.000 2.069 89 F HA -0.201 4.313 4.527 -0.021 0.000 0.298 89 F C 2.044 177.807 175.800 -0.061 0.000 1.113 89 F CA 1.674 59.594 58.000 -0.134 0.000 1.214 89 F CB 0.051 38.914 39.000 -0.228 0.000 0.978 89 F HN -0.081 nan 8.300 nan 0.000 0.474 90 E N 0.138 120.287 120.200 -0.085 0.000 2.051 90 E HA -0.190 4.144 4.350 -0.027 0.000 0.192 90 E C -0.251 176.431 176.600 0.136 0.000 0.991 90 E CA 1.691 58.098 56.400 0.012 0.000 0.799 90 E CB -1.429 28.421 29.700 0.250 0.000 0.748 90 E HN 0.347 nan 8.360 nan 0.000 0.449 91 P HA -0.142 nan 4.420 nan 0.000 0.218 91 P C 1.547 178.883 177.300 0.060 0.000 1.149 91 P CA 1.629 64.809 63.100 0.133 0.000 0.817 91 P CB -0.157 31.587 31.700 0.073 0.000 0.785 92 S N -1.725 113.922 115.700 -0.088 0.000 2.442 92 S HA -0.164 4.290 4.470 -0.027 0.000 0.236 92 S C 1.773 176.214 174.600 -0.266 0.000 1.007 92 S CA 1.267 59.368 58.200 -0.165 0.000 0.965 92 S CB -1.745 61.340 63.200 -0.192 0.000 0.773 92 S HN 0.151 nan 8.310 nan 0.000 0.504 93 c N 0.548 118.910 118.600 -0.396 0.000 2.562 93 c HA 0.491 5.045 4.570 -0.027 0.000 0.266 93 c C 0.423 173.983 174.090 -0.884 0.000 1.382 93 c CA -0.661 55.274 56.329 -0.656 0.000 1.742 93 c CB -1.806 40.205 42.510 -0.831 0.000 1.812 93 c HN 0.546 nan 8.230 nan 0.000 0.559 94 F N 0.000 119.893 119.950 -0.095 0.000 2.286 94 F HA 0.000 4.511 4.527 -0.027 0.000 0.279 94 F CA 0.000 57.967 58.000 -0.055 0.000 1.383 94 F CB 0.000 38.976 39.000 -0.040 0.000 1.145 94 F HN 0.000 nan 8.300 nan 0.000 0.574