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 3bf4_1_A DATA FIRST_RESID -6 DATA SEQUENCE ENLYFQGXIK VNVXYPYTEG ARFDHAYYCD RHXPXVKARL GSACAYYTVE DATA SEQUENCE KGLAGSASGA PPAFVAXCAF ICDSAENFYA AXYYHGAEIL GDIANYTDIA DATA SEQUENCE PVLQISEVVV ERSDR 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 -6 E HA 0.000 nan 4.350 nan 0.000 0.291 -6 E C 0.000 176.580 176.600 -0.033 0.000 1.382 -6 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 -6 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 -5 N N 0.781 119.447 118.700 -0.057 0.000 2.515 -5 N HA 0.486 5.231 4.740 0.008 0.000 0.279 -5 N C 1.066 176.537 175.510 -0.065 0.000 1.164 -5 N CA -0.116 52.866 53.050 -0.113 0.000 0.982 -5 N CB 1.685 40.041 38.487 -0.218 0.000 1.170 -5 N HN 0.329 nan 8.380 nan 0.000 0.474 -4 L N 0.273 121.460 121.223 -0.058 0.000 2.217 -4 L HA -0.023 4.322 4.340 0.008 0.000 0.211 -4 L C -0.018 176.962 176.870 0.184 0.000 1.107 -4 L CA 0.935 55.821 54.840 0.077 0.000 0.783 -4 L CB -0.318 41.833 42.059 0.153 0.000 0.919 -4 L HN 0.632 nan 8.230 nan 0.000 0.442 -3 Y N -4.911 115.417 120.300 0.045 0.000 2.597 -3 Y HA 0.443 4.998 4.550 0.008 0.000 0.340 -3 Y C -0.767 175.190 175.900 0.094 0.000 1.097 -3 Y CA -2.474 55.674 58.100 0.080 0.000 1.037 -3 Y CB 0.401 38.902 38.460 0.069 0.000 1.305 -3 Y HN -0.169 nan 8.280 nan 0.000 0.463 -2 F N 4.278 124.312 119.950 0.140 0.000 2.533 -2 F HA 0.228 4.760 4.527 0.008 0.000 0.378 -2 F C 0.420 176.259 175.800 0.065 0.000 1.070 -2 F CA 0.283 58.318 58.000 0.058 0.000 1.172 -2 F CB 0.634 39.685 39.000 0.085 0.000 1.085 -2 F HN 0.679 nan 8.300 nan 0.000 0.552 -1 Q N 4.737 124.001 119.800 -0.894 0.000 2.141 -1 Q HA 0.335 4.679 4.340 0.008 0.000 0.295 -1 Q C 0.019 175.575 176.000 -0.740 0.000 0.870 -1 Q CA -0.449 54.939 55.803 -0.692 0.000 1.096 -1 Q CB 0.261 28.738 28.738 -0.434 0.000 1.288 -1 Q HN 0.719 nan 8.270 nan 0.000 0.418 3 K N 2.774 123.135 120.400 -0.065 0.000 2.502 3 K HA 0.730 5.054 4.320 0.008 0.000 0.254 3 K C -1.861 174.663 176.600 -0.126 0.000 0.947 3 K CA -0.665 55.567 56.287 -0.091 0.000 0.834 3 K CB 2.160 34.627 32.500 -0.055 0.000 1.112 3 K HN 0.579 nan 8.250 nan 0.000 0.427 4 V N 4.848 124.665 119.914 -0.161 0.000 2.364 4 V HA 0.260 4.385 4.120 0.008 0.000 0.272 4 V C -0.388 175.691 176.094 -0.024 0.000 1.036 4 V CA -0.905 61.283 62.300 -0.187 0.000 0.880 4 V CB 1.036 32.566 31.823 -0.487 0.000 0.991 4 V HN 0.740 nan 8.190 nan 0.000 0.460 5 N N 4.072 122.750 118.700 -0.037 0.000 2.419 5 N HA 0.584 5.329 4.740 0.008 0.000 0.277 5 N C -0.463 175.038 175.510 -0.017 0.000 1.006 5 N CA -0.173 52.849 53.050 -0.047 0.000 0.923 5 N CB 2.467 40.898 38.487 -0.093 0.000 1.140 5 N HN 0.380 nan 8.380 nan 0.000 0.488 9 P HA -0.056 nan 4.420 nan 0.000 0.265 9 P C -0.649 176.730 177.300 0.131 0.000 1.193 9 P CA 0.220 63.439 63.100 0.198 0.000 0.765 9 P CB 0.441 32.199 31.700 0.097 0.000 0.823 10 Y N 3.136 123.406 120.300 -0.051 0.000 2.465 10 Y HA 0.204 4.758 4.550 0.005 0.000 0.331 10 Y C -0.170 175.714 175.900 -0.026 0.000 1.102 10 Y CA 0.920 58.999 58.100 -0.033 0.000 1.358 10 Y CB 0.215 38.640 38.460 -0.058 0.000 1.213 10 Y HN 0.248 nan 8.280 nan 0.000 0.525 11 T N 5.153 119.466 114.554 -0.402 0.000 2.890 11 T HA 0.356 4.710 4.350 0.008 0.000 0.295 11 T C -0.371 174.046 174.700 -0.471 0.000 0.993 11 T CA -0.362 61.575 62.100 -0.272 0.000 0.979 11 T CB 0.948 69.741 68.868 -0.124 0.000 0.967 11 T HN 0.772 nan 8.240 nan 0.000 0.441 12 E N 1.147 121.163 120.200 -0.306 0.000 2.729 12 E HA 0.367 4.721 4.350 0.008 0.000 0.246 12 E C 1.495 178.007 176.600 -0.147 0.000 0.984 12 E CA 0.480 56.766 56.400 -0.190 0.000 0.951 12 E CB -1.103 28.609 29.700 0.020 0.000 0.914 12 E HN 1.503 nan 8.360 nan 0.000 0.509 13 G N 0.892 109.603 108.800 -0.149 0.000 2.225 13 G HA2 0.066 4.031 3.960 0.008 0.000 0.254 13 G HA3 0.066 4.031 3.960 0.008 0.000 0.254 13 G C 0.897 175.746 174.900 -0.085 0.000 0.988 13 G CA 0.656 45.708 45.100 -0.081 0.000 0.625 13 G HN 2.101 nan 8.290 nan 0.000 0.527 14 A N 0.238 122.982 122.820 -0.127 0.000 2.425 14 A HA 0.615 4.940 4.320 0.008 0.000 0.242 14 A C 0.814 178.366 177.584 -0.053 0.000 1.077 14 A CA 0.782 52.767 52.037 -0.087 0.000 0.781 14 A CB 0.200 19.144 19.000 -0.093 0.000 1.020 14 A HN 0.865 nan 8.150 nan 0.000 0.494 15 R N 0.536 121.016 120.500 -0.035 0.000 2.389 15 R HA 0.431 4.776 4.340 0.008 0.000 0.295 15 R C -1.691 174.620 176.300 0.018 0.000 1.075 15 R CA 0.120 56.206 56.100 -0.023 0.000 1.005 15 R CB 0.189 30.449 30.300 -0.067 0.000 0.987 15 R HN 0.592 nan 8.270 nan 0.000 0.452 16 F N 4.154 124.020 119.950 -0.140 0.000 3.051 16 F HA 0.149 4.679 4.527 0.006 0.000 0.363 16 F C -1.125 174.540 175.800 -0.225 0.000 1.257 16 F CA -1.010 56.845 58.000 -0.242 0.000 1.126 16 F CB 1.240 40.010 39.000 -0.384 0.000 1.476 16 F HN 0.518 nan 8.300 nan 0.000 0.576 17 D N 4.735 124.901 120.400 -0.390 0.000 2.402 17 D HA 0.074 4.718 4.640 0.008 0.000 0.235 17 D C 1.298 177.507 176.300 -0.152 0.000 1.226 17 D CA 0.392 54.307 54.000 -0.141 0.000 0.918 17 D CB 0.285 41.037 40.800 -0.079 0.000 1.043 17 D HN 0.631 nan 8.370 nan 0.000 0.506 18 H N 2.480 121.662 119.070 0.187 0.000 2.421 18 H HA -0.103 4.457 4.556 0.007 0.000 0.298 18 H C 1.633 177.086 175.328 0.209 0.000 1.087 18 H CA 1.263 57.502 56.048 0.319 0.000 1.330 18 H CB 0.308 30.262 29.762 0.320 0.000 1.388 18 H HN 0.527 nan 8.280 nan 0.000 0.526 19 A N 0.912 123.883 122.820 0.252 0.000 1.855 19 A HA -0.213 4.112 4.320 0.008 0.000 0.215 19 A C 2.258 179.914 177.584 0.121 0.000 1.191 19 A CA 1.277 53.412 52.037 0.163 0.000 0.613 19 A CB -1.036 18.044 19.000 0.133 0.000 0.829 19 A HN 0.406 nan 8.150 nan 0.000 0.442 20 Y N -1.282 119.022 120.300 0.007 0.000 2.145 20 Y HA -0.277 4.277 4.550 0.007 0.000 0.286 20 Y C 2.279 178.121 175.900 -0.096 0.000 1.145 20 Y CA 2.124 60.211 58.100 -0.023 0.000 1.148 20 Y CB -0.635 37.823 38.460 -0.003 0.000 0.981 20 Y HN 0.440 nan 8.280 nan 0.000 0.507 21 Y N -0.204 119.981 120.300 -0.191 0.000 2.081 21 Y HA -0.361 4.193 4.550 0.007 0.000 0.280 21 Y C 2.811 178.603 175.900 -0.178 0.000 1.163 21 Y CA 1.694 59.498 58.100 -0.495 0.000 1.135 21 Y CB -1.274 36.828 38.460 -0.598 0.000 0.970 21 Y HN 0.377 nan 8.280 nan 0.000 0.498 22 C N 0.155 119.396 119.300 -0.098 0.000 2.476 22 C HA -0.098 4.367 4.460 0.008 0.000 0.278 22 C C 2.355 177.283 174.990 -0.103 0.000 1.274 22 C CA 1.698 60.646 59.018 -0.117 0.000 1.713 22 C CB -1.213 26.557 27.740 0.050 0.000 2.039 22 C HN 0.647 nan 8.230 nan 0.000 0.484 23 D N -0.587 119.758 120.400 -0.091 0.000 2.305 23 D HA 0.042 4.686 4.640 0.008 0.000 0.206 23 D C 2.349 178.541 176.300 -0.181 0.000 0.974 23 D CA 0.640 54.582 54.000 -0.097 0.000 0.871 23 D CB -0.154 40.608 40.800 -0.064 0.000 0.947 23 D HN 0.552 nan 8.370 nan 0.000 0.516 24 R N -0.371 119.937 120.500 -0.320 0.000 2.125 24 R HA 0.115 4.459 4.340 0.008 0.000 0.195 24 R C 1.144 177.257 176.300 -0.311 0.000 1.138 24 R CA -0.064 55.765 56.100 -0.452 0.000 1.123 24 R CB -0.765 28.895 30.300 -1.067 0.000 1.049 24 R HN 0.234 nan 8.270 nan 0.000 0.503 30 K N 2.585 122.929 120.400 -0.093 0.000 2.057 30 K HA 0.073 4.397 4.320 0.008 0.000 0.207 30 K C 1.993 178.597 176.600 0.006 0.000 1.049 30 K CA 2.194 58.514 56.287 0.056 0.000 0.931 30 K CB -0.602 32.057 32.500 0.266 0.000 0.714 30 K HN 0.508 nan 8.250 nan 0.000 0.440 31 A N 1.093 123.889 122.820 -0.041 0.000 1.908 31 A HA -0.184 4.141 4.320 0.008 0.000 0.218 31 A C 2.031 179.536 177.584 -0.132 0.000 1.181 31 A CA 1.647 53.643 52.037 -0.069 0.000 0.627 31 A CB -0.468 18.480 19.000 -0.085 0.000 0.818 31 A HN 0.229 nan 8.150 nan 0.000 0.445 32 R N -0.473 119.906 120.500 -0.203 0.000 2.115 32 R HA 0.081 4.426 4.340 0.008 0.000 0.226 32 R C 1.997 178.216 176.300 -0.134 0.000 1.100 32 R CA 0.888 56.787 56.100 -0.334 0.000 0.980 32 R CB -0.928 29.132 30.300 -0.400 0.000 0.875 32 R HN 0.594 nan 8.270 nan 0.000 0.445 33 L N -0.123 121.044 121.223 -0.093 0.000 2.156 33 L HA -0.029 4.315 4.340 0.008 0.000 0.208 33 L C 1.674 178.548 176.870 0.007 0.000 1.095 33 L CA 0.940 55.758 54.840 -0.037 0.000 0.770 33 L CB -0.798 41.233 42.059 -0.047 0.000 0.914 33 L HN 0.351 nan 8.230 nan 0.000 0.439 34 G N 0.621 109.422 108.800 0.001 0.000 2.611 34 G HA2 -0.456 3.508 3.960 0.008 0.000 0.301 34 G HA3 -0.456 3.508 3.960 0.008 0.000 0.301 34 G C 0.964 175.886 174.900 0.037 0.000 1.233 34 G CA 0.864 45.972 45.100 0.014 0.000 0.993 34 G HN 0.429 nan 8.290 nan 0.000 0.553 35 S N 0.542 116.261 115.700 0.031 0.000 2.515 35 S HA 0.325 4.800 4.470 0.008 0.000 0.231 35 S C 2.516 177.141 174.600 0.042 0.000 0.987 35 S CA 1.507 59.729 58.200 0.036 0.000 0.936 35 S CB -0.251 62.965 63.200 0.025 0.000 0.766 35 S HN 1.994 nan 8.310 nan 0.000 0.528 36 A N 0.166 123.015 122.820 0.048 0.000 2.070 36 A HA 0.084 4.408 4.320 0.008 0.000 0.220 36 A C 1.295 178.924 177.584 0.075 0.000 1.159 36 A CA 0.947 53.022 52.037 0.063 0.000 0.656 36 A CB -0.957 18.087 19.000 0.072 0.000 0.800 36 A HN 0.706 nan 8.150 nan 0.000 0.453 37 C N -1.319 118.029 119.300 0.081 0.000 2.319 37 C HA 0.713 5.178 4.460 0.008 0.000 0.323 37 C C 1.708 176.743 174.990 0.075 0.000 1.277 37 C CA -0.557 58.517 59.018 0.093 0.000 1.517 37 C CB 0.579 28.425 27.740 0.176 0.000 2.206 37 C HN 0.596 nan 8.230 nan 0.000 0.486 38 A N 4.452 127.278 122.820 0.009 0.000 1.872 38 A HA 0.280 4.605 4.320 0.008 0.000 0.214 38 A C 0.349 178.029 177.584 0.160 0.000 1.187 38 A CA 1.836 53.904 52.037 0.052 0.000 0.614 38 A CB -0.271 18.739 19.000 0.017 0.000 0.826 38 A HN 1.438 nan 8.150 nan 0.000 0.442 39 Y N -4.336 116.012 120.300 0.081 0.000 2.677 39 Y HA 0.574 5.128 4.550 0.007 0.000 0.334 39 Y C -0.893 175.076 175.900 0.115 0.000 1.196 39 Y CA -2.206 55.915 58.100 0.035 0.000 1.059 39 Y CB 0.296 38.718 38.460 -0.063 0.000 1.315 39 Y HN 0.388 nan 8.280 nan 0.000 0.455 40 Y N -0.482 119.953 120.300 0.226 0.000 2.598 40 Y HA 0.927 5.482 4.550 0.007 0.000 0.340 40 Y C -0.620 175.329 175.900 0.082 0.000 1.038 40 Y CA -0.705 57.413 58.100 0.029 0.000 1.100 40 Y CB 1.840 40.235 38.460 -0.108 0.000 1.281 40 Y HN 0.910 nan 8.280 nan 0.000 0.488 41 T N -0.286 114.375 114.554 0.179 0.000 2.907 41 T HA 0.837 5.191 4.350 0.008 0.000 0.292 41 T C -1.481 173.296 174.700 0.128 0.000 1.043 41 T CA -0.746 61.424 62.100 0.117 0.000 1.003 41 T CB 1.486 70.406 68.868 0.087 0.000 1.084 41 T HN 0.800 nan 8.240 nan 0.000 0.483 42 V N 2.065 122.052 119.914 0.121 0.000 2.888 42 V HA 0.750 4.874 4.120 0.008 0.000 0.309 42 V C -0.737 175.435 176.094 0.129 0.000 1.114 42 V CA -0.929 61.451 62.300 0.134 0.000 0.940 42 V CB 1.781 33.684 31.823 0.133 0.000 1.021 42 V HN 1.201 nan 8.190 nan 0.000 0.426 43 E N 2.334 122.633 120.200 0.164 0.000 2.413 43 E HA 0.665 5.020 4.350 0.008 0.000 0.277 43 E C -1.444 175.256 176.600 0.166 0.000 0.958 43 E CA -1.212 55.267 56.400 0.132 0.000 0.779 43 E CB 3.132 32.887 29.700 0.091 0.000 1.278 43 E HN 0.534 nan 8.360 nan 0.000 0.456 44 K N 1.233 121.698 120.400 0.109 0.000 2.358 44 K HA 0.437 4.762 4.320 0.008 0.000 0.260 44 K C -0.249 176.379 176.600 0.045 0.000 0.956 44 K CA -0.552 55.779 56.287 0.073 0.000 0.834 44 K CB 1.607 34.061 32.500 -0.077 0.000 1.102 44 K HN 0.691 nan 8.250 nan 0.000 0.431 45 G N 3.997 112.841 108.800 0.075 0.000 2.340 45 G HA2 0.145 4.109 3.960 0.008 0.000 0.245 45 G HA3 0.145 4.109 3.960 0.008 0.000 0.245 45 G C 0.397 175.301 174.900 0.008 0.000 1.294 45 G CA -0.353 44.782 45.100 0.058 0.000 0.896 45 G HN 0.704 nan 8.290 nan 0.000 0.522 46 L N 1.472 122.686 121.223 -0.014 0.000 2.433 46 L HA 0.491 4.835 4.340 0.008 0.000 0.200 46 L C 1.305 178.134 176.870 -0.069 0.000 1.059 46 L CA 0.845 55.664 54.840 -0.035 0.000 0.835 46 L CB -0.080 41.965 42.059 -0.024 0.000 1.076 46 L HN 0.666 nan 8.230 nan 0.000 0.481 47 A N -0.922 121.857 122.820 -0.069 0.000 2.599 47 A HA 0.654 4.979 4.320 0.008 0.000 0.290 47 A C -0.536 176.998 177.584 -0.084 0.000 1.101 47 A CA 0.087 52.067 52.037 -0.095 0.000 0.674 47 A CB 0.532 19.492 19.000 -0.068 0.000 1.277 47 A HN 0.099 nan 8.150 nan 0.000 0.419 48 G N -0.533 108.208 108.800 -0.100 0.000 2.574 48 G HA2 0.475 4.440 3.960 0.008 0.000 0.248 48 G HA3 0.475 4.440 3.960 0.008 0.000 0.248 48 G C 1.228 176.097 174.900 -0.051 0.000 1.422 48 G CA 0.748 45.801 45.100 -0.078 0.000 1.051 48 G HN 1.639 nan 8.290 nan 0.000 0.560 49 S N -0.556 115.119 115.700 -0.042 0.000 2.362 49 S HA 0.293 4.767 4.470 0.008 0.000 0.221 49 S C 1.498 176.079 174.600 -0.031 0.000 1.032 49 S CA 0.859 59.042 58.200 -0.029 0.000 0.973 49 S CB -0.513 62.674 63.200 -0.021 0.000 0.849 49 S HN 1.072 nan 8.310 nan 0.000 0.465 50 A N 1.722 124.520 122.820 -0.037 0.000 2.445 50 A HA 0.618 4.943 4.320 0.008 0.000 0.242 50 A C 0.627 178.189 177.584 -0.037 0.000 1.075 50 A CA 0.102 52.119 52.037 -0.034 0.000 0.777 50 A CB -0.599 18.381 19.000 -0.034 0.000 1.013 50 A HN 0.886 nan 8.150 nan 0.000 0.493 51 S N 0.323 116.006 115.700 -0.029 0.000 2.509 51 S HA 0.460 4.935 4.470 0.008 0.000 0.287 51 S C 1.467 176.049 174.600 -0.032 0.000 1.248 51 S CA 0.514 58.698 58.200 -0.027 0.000 1.089 51 S CB -0.562 nan 63.200 nan 0.000 0.900 51 S HN 2.522 nan 8.310 nan 0.000 0.496 52 G N 1.217 109.995 108.800 -0.037 0.000 2.162 52 G HA2 0.138 4.103 3.960 0.008 0.000 0.260 52 G HA3 0.138 4.103 3.960 0.008 0.000 0.260 52 G C 0.413 175.275 174.900 -0.062 0.000 0.976 52 G CA 0.427 45.502 45.100 -0.042 0.000 0.655 52 G HN 2.068 nan 8.290 nan 0.000 0.533 53 A N 1.110 123.885 122.820 -0.074 0.000 2.363 53 A HA 0.724 5.049 4.320 0.008 0.000 0.270 53 A C -0.951 176.534 177.584 -0.166 0.000 1.121 53 A CA -0.725 51.251 52.037 -0.102 0.000 0.800 53 A CB 0.685 19.634 19.000 -0.085 0.000 1.052 53 A HN 0.267 nan 8.150 nan 0.000 0.493 54 P HA 0.305 nan 4.420 nan 0.000 0.274 54 P C -2.736 174.320 177.300 -0.406 0.000 1.246 54 P CA -1.367 61.440 63.100 -0.488 0.000 0.795 54 P CB -0.058 31.093 31.700 -0.916 0.000 1.006 55 P HA 0.086 nan 4.420 nan 0.000 0.274 55 P C 0.451 177.614 177.300 -0.229 0.000 1.237 55 P CA -0.140 62.828 63.100 -0.221 0.000 0.793 55 P CB 0.564 32.197 31.700 -0.111 0.000 0.977 56 A N 1.726 124.416 122.820 -0.217 0.000 1.902 56 A HA -0.054 4.270 4.320 0.008 0.000 0.217 56 A C 0.633 177.853 177.584 -0.608 0.000 1.181 56 A CA 1.355 53.115 52.037 -0.460 0.000 0.623 56 A CB -0.986 17.633 19.000 -0.636 0.000 0.818 56 A HN 0.520 nan 8.150 nan 0.000 0.443 57 F N -2.345 117.641 119.950 0.059 0.000 2.467 57 F HA 0.452 4.984 4.527 0.007 0.000 0.336 57 F C 0.975 176.818 175.800 0.073 0.000 1.123 57 F CA -0.730 57.314 58.000 0.074 0.000 0.964 57 F CB 1.732 40.763 39.000 0.052 0.000 1.136 57 F HN -0.110 nan 8.300 nan 0.000 0.447 58 V N 2.753 122.805 119.914 0.229 0.000 2.407 58 V HA 0.102 4.226 4.120 0.008 0.000 0.248 58 V C 0.843 176.926 176.094 -0.018 0.000 1.055 58 V CA 2.087 64.463 62.300 0.127 0.000 1.049 58 V CB -0.141 31.673 31.823 -0.015 0.000 0.662 58 V HN 0.843 nan 8.190 nan 0.000 0.455 62 A N 0.717 123.367 122.820 -0.284 0.000 2.455 62 A HA 0.870 5.194 4.320 0.008 0.000 0.300 62 A C -1.509 175.809 177.584 -0.444 0.000 1.040 62 A CA -0.308 51.562 52.037 -0.279 0.000 0.697 62 A CB 0.845 19.781 19.000 -0.107 0.000 1.265 62 A HN 1.083 nan 8.150 nan 0.000 0.407 63 F N 2.016 121.948 119.950 -0.029 0.000 2.388 63 F HA 0.533 5.065 4.527 0.008 0.000 0.358 63 F C -0.105 175.581 175.800 -0.191 0.000 1.122 63 F CA -0.630 57.334 58.000 -0.059 0.000 1.056 63 F CB 1.470 40.450 39.000 -0.033 0.000 1.155 63 F HN 0.292 nan 8.300 nan 0.000 0.461 64 I N 3.768 124.231 120.570 -0.179 0.000 2.312 64 I HA 0.281 4.455 4.170 0.008 0.000 0.291 64 I C -0.487 175.502 176.117 -0.214 0.000 1.031 64 I CA -0.121 60.978 61.300 -0.335 0.000 1.293 64 I CB 0.531 38.032 38.000 -0.830 0.000 1.403 64 I HN 0.542 nan 8.210 nan 0.000 0.484 65 C N 5.017 124.242 119.300 -0.124 0.000 2.547 65 C HA 0.320 4.784 4.460 0.008 0.000 0.313 65 C C 1.321 176.282 174.990 -0.049 0.000 1.191 65 C CA -0.789 58.193 59.018 -0.059 0.000 1.474 65 C CB 1.798 29.517 27.740 -0.036 0.000 2.081 65 C HN 0.747 nan 8.230 nan 0.000 0.476 66 D N 0.723 121.106 120.400 -0.028 0.000 2.224 66 D HA -0.044 4.601 4.640 0.008 0.000 0.205 66 D C 0.732 177.005 176.300 -0.044 0.000 0.965 66 D CA 1.354 55.335 54.000 -0.032 0.000 0.852 66 D CB 0.333 41.121 40.800 -0.020 0.000 0.947 66 D HN 0.558 nan 8.370 nan 0.000 0.494 67 S N -1.068 114.621 115.700 -0.018 0.000 2.614 67 S HA 0.527 5.002 4.470 0.008 0.000 0.288 67 S C 0.529 175.143 174.600 0.024 0.000 1.137 67 S CA -0.354 57.843 58.200 -0.005 0.000 0.992 67 S CB 1.851 65.062 63.200 0.019 0.000 1.026 67 S HN 0.004 nan 8.310 nan 0.000 0.486 68 A N 4.006 126.847 122.820 0.035 0.000 1.902 68 A HA 0.005 4.330 4.320 0.008 0.000 0.217 68 A C 1.699 179.327 177.584 0.073 0.000 1.181 68 A CA 1.827 53.867 52.037 0.006 0.000 0.623 68 A CB -0.832 18.256 19.000 0.147 0.000 0.818 68 A HN 0.826 nan 8.150 nan 0.000 0.443 69 E N 0.639 120.956 120.200 0.195 0.000 2.077 69 E HA -0.138 4.217 4.350 0.008 0.000 0.193 69 E C 1.887 178.594 176.600 0.179 0.000 0.989 69 E CA 1.301 57.851 56.400 0.251 0.000 0.800 69 E CB -0.251 29.558 29.700 0.183 0.000 0.746 69 E HN 0.570 nan 8.360 nan 0.000 0.452 70 N N -0.196 118.575 118.700 0.118 0.000 2.142 70 N HA -0.142 4.602 4.740 0.008 0.000 0.186 70 N C 1.655 177.217 175.510 0.087 0.000 1.023 70 N CA 0.764 53.871 53.050 0.095 0.000 0.852 70 N CB -0.352 38.178 38.487 0.072 0.000 0.998 70 N HN 0.167 nan 8.380 nan 0.000 0.424 71 F N 1.352 121.253 119.950 -0.082 0.000 2.095 71 F HA -0.230 4.301 4.527 0.007 0.000 0.298 71 F C 1.900 177.646 175.800 -0.091 0.000 1.104 71 F CA 1.417 59.323 58.000 -0.157 0.000 1.232 71 F CB -0.593 38.223 39.000 -0.306 0.000 0.987 71 F HN -0.043 nan 8.300 nan 0.000 0.475 72 Y N 0.527 120.812 120.300 -0.026 0.000 2.224 72 Y HA -0.067 4.488 4.550 0.008 0.000 0.289 72 Y C 2.653 178.500 175.900 -0.088 0.000 1.146 72 Y CA 0.894 58.927 58.100 -0.112 0.000 1.182 72 Y CB -1.569 36.924 38.460 0.055 0.000 0.983 72 Y HN 0.189 nan 8.280 nan 0.000 0.524 73 A N 0.616 123.521 122.820 0.141 0.000 1.883 73 A HA 0.022 4.347 4.320 0.008 0.000 0.217 73 A C 1.910 179.609 177.584 0.192 0.000 1.186 73 A CA 1.029 53.165 52.037 0.165 0.000 0.624 73 A CB -1.325 17.778 19.000 0.170 0.000 0.822 73 A HN 0.327 nan 8.150 nan 0.000 0.444 77 Y N 1.061 121.195 120.300 -0.277 0.000 2.314 77 Y HA -0.017 4.538 4.550 0.007 0.000 0.293 77 Y C 1.873 177.347 175.900 -0.711 0.000 1.129 77 Y CA 2.285 60.043 58.100 -0.569 0.000 1.201 77 Y CB -0.016 38.070 38.460 -0.624 0.000 0.999 77 Y HN 0.318 nan 8.280 nan 0.000 0.541 78 H N -2.871 116.196 119.070 -0.005 0.000 3.233 78 H HA 0.315 4.876 4.556 0.008 0.000 0.263 78 H C 2.125 177.414 175.328 -0.064 0.000 1.168 78 H CA 0.532 56.558 56.048 -0.037 0.000 1.159 78 H CB 0.028 29.771 29.762 -0.030 0.000 1.593 78 H HN 0.324 nan 8.280 nan 0.000 0.580 79 G N 1.037 109.826 108.800 -0.020 0.000 2.422 79 G HA2 -0.218 3.746 3.960 0.008 0.000 0.218 79 G HA3 -0.218 3.746 3.960 0.008 0.000 0.218 79 G C 1.830 176.734 174.900 0.006 0.000 1.146 79 G CA 1.019 46.111 45.100 -0.014 0.000 0.769 79 G HN 0.409 nan 8.290 nan 0.000 0.547 80 A N 0.826 123.627 122.820 -0.032 0.000 1.858 80 A HA -0.079 4.245 4.320 0.008 0.000 0.216 80 A C 2.155 179.755 177.584 0.027 0.000 1.190 80 A CA 2.070 54.097 52.037 -0.018 0.000 0.617 80 A CB -0.564 18.402 19.000 -0.057 0.000 0.827 80 A HN 0.470 nan 8.150 nan 0.000 0.443 81 E N -0.265 119.962 120.200 0.044 0.000 2.051 81 E HA -0.190 4.164 4.350 0.008 0.000 0.192 81 E C 1.928 178.592 176.600 0.107 0.000 0.991 81 E CA 1.397 57.840 56.400 0.072 0.000 0.799 81 E CB -0.253 29.494 29.700 0.080 0.000 0.748 81 E HN 0.650 nan 8.360 nan 0.000 0.449 82 I N 0.890 121.527 120.570 0.111 0.000 2.127 82 I HA -0.331 3.844 4.170 0.008 0.000 0.241 82 I C 2.496 178.771 176.117 0.264 0.000 1.075 82 I CA 1.119 62.526 61.300 0.178 0.000 1.334 82 I CB -0.255 37.816 38.000 0.119 0.000 1.040 82 I HN 0.216 nan 8.210 nan 0.000 0.405 83 L N 0.265 121.588 121.223 0.167 0.000 2.083 83 L HA -0.145 4.200 4.340 0.008 0.000 0.209 83 L C 2.610 179.536 176.870 0.092 0.000 1.083 83 L CA 1.466 56.386 54.840 0.133 0.000 0.752 83 L CB -1.107 41.001 42.059 0.081 0.000 0.899 83 L HN 0.350 nan 8.230 nan 0.000 0.433 84 G N -0.786 108.064 108.800 0.082 0.000 2.470 84 G HA2 -0.294 3.670 3.960 0.008 0.000 0.220 84 G HA3 -0.294 3.670 3.960 0.008 0.000 0.220 84 G C 1.159 176.095 174.900 0.060 0.000 1.121 84 G CA 0.892 46.023 45.100 0.052 0.000 0.766 84 G HN 0.347 nan 8.290 nan 0.000 0.553 85 D N -0.383 120.102 120.400 0.142 0.000 2.348 85 D HA 0.025 4.670 4.640 0.008 0.000 0.211 85 D C 2.222 178.541 176.300 0.032 0.000 0.998 85 D CA -0.144 53.977 54.000 0.202 0.000 0.873 85 D CB 0.015 41.089 40.800 0.457 0.000 0.925 85 D HN 0.164 nan 8.370 nan 0.000 0.524 86 I N 1.105 121.605 120.570 -0.117 0.000 2.208 86 I HA -0.192 3.982 4.170 0.008 0.000 0.245 86 I C 2.361 178.028 176.117 -0.749 0.000 1.097 86 I CA 1.077 62.034 61.300 -0.571 0.000 1.363 86 I CB -0.811 37.044 38.000 -0.242 0.000 1.051 86 I HN 0.034 nan 8.210 nan 0.000 0.413 87 A N 0.299 122.892 122.820 -0.379 0.000 2.076 87 A HA -0.200 4.125 4.320 0.008 0.000 0.220 87 A C 1.987 179.347 177.584 -0.375 0.000 1.160 87 A CA 1.667 53.510 52.037 -0.324 0.000 0.653 87 A CB -0.778 18.114 19.000 -0.180 0.000 0.801 87 A HN 0.490 nan 8.150 nan 0.000 0.455 88 N N -1.311 117.141 118.700 -0.413 0.000 2.459 88 N HA -0.090 4.655 4.740 0.008 0.000 0.181 88 N C 1.060 176.160 175.510 -0.683 0.000 1.046 88 N CA 1.743 54.479 53.050 -0.522 0.000 0.904 88 N CB -0.226 37.927 38.487 -0.557 0.000 0.964 88 N HN 0.927 nan 8.380 nan 0.000 0.444 89 Y N -2.969 116.961 120.300 -0.617 0.000 2.448 89 Y HA 0.479 5.033 4.550 0.007 0.000 0.257 89 Y C 0.429 175.953 175.900 -0.627 0.000 1.089 89 Y CA -0.530 57.194 58.100 -0.627 0.000 1.245 89 Y CB 0.513 38.618 38.460 -0.591 0.000 1.282 89 Y HN -0.235 nan 8.280 nan 0.000 0.529 90 T N 0.824 114.928 114.554 -0.750 0.000 2.830 90 T HA 0.224 4.579 4.350 0.008 0.000 0.322 90 T C -1.387 173.120 174.700 -0.321 0.000 1.501 90 T CA -0.102 61.715 62.100 -0.471 0.000 1.036 90 T CB 1.292 69.911 68.868 -0.415 0.000 1.379 90 T HN 0.333 nan 8.240 nan 0.000 0.493 91 D N 1.768 122.075 120.400 -0.155 0.000 2.395 91 D HA 0.216 4.861 4.640 0.008 0.000 0.213 91 D C 0.478 176.767 176.300 -0.018 0.000 1.110 91 D CA -0.080 53.864 54.000 -0.093 0.000 0.835 91 D CB -0.106 40.647 40.800 -0.077 0.000 0.965 91 D HN 0.534 nan 8.370 nan 0.000 0.505 92 I N 1.312 121.912 120.570 0.050 0.000 2.342 92 I HA 0.376 4.551 4.170 0.008 0.000 0.291 92 I C 0.306 176.537 176.117 0.190 0.000 1.010 92 I CA -1.084 60.303 61.300 0.146 0.000 1.308 92 I CB 1.514 39.667 38.000 0.256 0.000 1.400 92 I HN -0.048 nan 8.210 nan 0.000 0.488 93 A N 9.482 132.364 122.820 0.103 0.000 2.396 93 A HA 0.499 4.824 4.320 0.008 0.000 0.279 93 A C -2.196 175.396 177.584 0.014 0.000 1.165 93 A CA -1.123 50.949 52.037 0.059 0.000 0.824 93 A CB -0.458 18.562 19.000 0.033 0.000 1.100 93 A HN 0.445 nan 8.150 nan 0.000 0.516 94 P HA 0.337 nan 4.420 nan 0.000 0.276 94 P C -0.605 176.604 177.300 -0.151 0.000 1.244 94 P CA -0.324 62.557 63.100 -0.366 0.000 0.801 94 P CB 1.017 32.191 31.700 -0.877 0.000 1.006 95 V N 2.675 122.515 119.914 -0.123 0.000 2.407 95 V HA 0.287 4.411 4.120 0.008 0.000 0.278 95 V C 0.513 176.555 176.094 -0.086 0.000 1.037 95 V CA -0.505 61.769 62.300 -0.044 0.000 0.900 95 V CB 0.880 32.725 31.823 0.037 0.000 0.983 95 V HN 0.437 nan 8.190 nan 0.000 0.459 96 L N 4.831 126.042 121.223 -0.021 0.000 2.329 96 L HA 0.697 5.041 4.340 0.008 0.000 0.279 96 L C -0.449 176.434 176.870 0.021 0.000 1.014 96 L CA -0.090 54.759 54.840 0.014 0.000 0.814 96 L CB 1.665 43.774 42.059 0.082 0.000 1.257 96 L HN 0.824 nan 8.230 nan 0.000 0.424 97 Q N 4.518 124.320 119.800 0.004 0.000 2.345 97 Q HA 0.545 4.890 4.340 0.008 0.000 0.275 97 Q C -1.868 174.122 176.000 -0.016 0.000 1.063 97 Q CA -0.666 55.137 55.803 0.001 0.000 0.819 97 Q CB 2.265 30.987 28.738 -0.027 0.000 1.356 97 Q HN 0.674 nan 8.270 nan 0.000 0.418 98 I N 2.513 123.083 120.570 -0.000 0.000 2.378 98 I HA 0.451 4.626 4.170 0.008 0.000 0.291 98 I C -0.591 175.512 176.117 -0.024 0.000 0.992 98 I CA -0.643 60.639 61.300 -0.031 0.000 1.154 98 I CB 1.881 39.892 38.000 0.018 0.000 1.315 98 I HN 0.555 nan 8.210 nan 0.000 0.448 99 S N 4.262 119.937 115.700 -0.041 0.000 2.568 99 S HA 0.294 4.769 4.470 0.008 0.000 0.293 99 S C -0.567 174.014 174.600 -0.032 0.000 1.089 99 S CA -0.763 57.409 58.200 -0.047 0.000 0.945 99 S CB 2.365 65.540 63.200 -0.041 0.000 1.077 99 S HN 0.638 nan 8.310 nan 0.000 0.485 100 E N 1.541 121.691 120.200 -0.083 0.000 2.316 100 E HA 0.259 4.613 4.350 0.008 0.000 0.275 100 E C -0.988 175.624 176.600 0.019 0.000 1.029 100 E CA -0.447 55.934 56.400 -0.033 0.000 0.871 100 E CB 0.613 30.161 29.700 -0.252 0.000 1.022 100 E HN 0.326 nan 8.360 nan 0.000 0.418 101 V N 6.268 126.228 119.914 0.077 0.000 2.415 101 V HA -0.021 4.103 4.120 0.008 0.000 0.267 101 V C 1.084 177.213 176.094 0.059 0.000 1.042 101 V CA -0.105 62.225 62.300 0.051 0.000 1.000 101 V CB 0.941 32.793 31.823 0.049 0.000 1.015 101 V HN 0.692 nan 8.190 nan 0.000 0.478 102 V N 5.773 125.708 119.914 0.034 0.000 2.374 102 V HA 0.070 4.194 4.120 0.008 0.000 0.241 102 V C 0.570 176.683 176.094 0.033 0.000 1.034 102 V CA 0.899 63.217 62.300 0.031 0.000 1.037 102 V CB 0.458 32.288 31.823 0.013 0.000 0.682 102 V HN 0.583 nan 8.190 nan 0.000 0.463 103 V N 0.594 120.526 119.914 0.029 0.000 2.407 103 V HA 0.283 4.407 4.120 0.008 0.000 0.291 103 V C 0.891 177.007 176.094 0.038 0.000 1.018 103 V CA -0.316 62.002 62.300 0.030 0.000 0.842 103 V CB 1.542 33.379 31.823 0.022 0.000 0.996 103 V HN 0.421 nan 8.190 nan 0.000 0.426 104 E N 4.842 125.071 120.200 0.048 0.000 2.046 104 E HA -0.009 4.345 4.350 0.008 0.000 0.190 104 E C 0.614 177.252 176.600 0.063 0.000 0.982 104 E CA 0.760 57.202 56.400 0.070 0.000 0.800 104 E CB 0.386 30.140 29.700 0.089 0.000 0.756 104 E HN 0.746 nan 8.360 nan 0.000 0.449 105 R N -0.629 119.896 120.500 0.042 0.000 2.522 105 R HA 0.188 4.532 4.340 0.008 0.000 0.273 105 R C 0.355 176.664 176.300 0.015 0.000 1.133 105 R CA 0.177 56.291 56.100 0.024 0.000 0.969 105 R CB 0.957 31.264 30.300 0.011 0.000 1.235 105 R HN -0.022 nan 8.270 nan 0.000 0.433 106 S N 0.781 116.488 115.700 0.011 0.000 2.442 106 S HA -0.209 4.266 4.470 0.008 0.000 0.236 106 S C 1.057 175.659 174.600 0.004 0.000 1.007 106 S CA 1.420 59.624 58.200 0.008 0.000 0.965 106 S CB -0.309 62.895 63.200 0.007 0.000 0.773 106 S HN 0.830 nan 8.310 nan 0.000 0.504 107 D N 0.657 121.057 120.400 -0.000 0.000 2.340 107 D HA 0.064 4.709 4.640 0.008 0.000 0.220 107 D C 0.769 177.066 176.300 -0.004 0.000 1.039 107 D CA -0.026 53.972 54.000 -0.004 0.000 0.866 107 D CB 0.056 40.851 40.800 -0.009 0.000 0.913 107 D HN 0.243 nan 8.370 nan 0.000 0.523 108 R N 0.000 120.500 120.500 -0.001 0.000 2.786 108 R HA 0.000 4.345 4.340 0.008 0.000 0.208 108 R CA 0.000 56.100 56.100 0.000 0.000 0.921 108 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535