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 2a10_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSAQSAVGSI ETIGFPGILA AADAMVKAGR ITIVGYIRAG SARFTLNIRG DATA SEQUENCE DVQEVKTAMA AGIDAINRTE GADVKTWVII PRPHENVVAV LPIDFSPEVE DATA SEQUENCE PFREAA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 S N 0.124 115.823 115.700 -0.001 0.000 2.556 2 S HA 0.955 5.425 4.470 0.000 0.000 0.271 2 S C -0.005 174.599 174.600 0.007 0.000 1.135 2 S CA -0.309 57.894 58.200 0.004 0.000 0.858 2 S CB 1.590 64.793 63.200 0.005 0.000 1.114 2 S HN 2.439 nan 8.310 nan 0.000 0.468 3 A N 1.508 124.336 122.820 0.012 0.000 2.259 3 A HA 0.581 4.901 4.320 0.000 0.000 0.278 3 A C 0.149 177.751 177.584 0.031 0.000 1.107 3 A CA -0.502 51.543 52.037 0.013 0.000 0.828 3 A CB 0.035 19.043 19.000 0.012 0.000 1.111 3 A HN 0.705 nan 8.150 nan 0.000 0.498 4 Q N 0.990 120.811 119.800 0.035 0.000 2.304 4 Q HA 0.105 4.445 4.340 0.000 0.000 0.301 4 Q C 0.675 176.723 176.000 0.080 0.000 1.063 4 Q CA 0.516 56.359 55.803 0.067 0.000 0.947 4 Q CB 0.386 29.158 28.738 0.056 0.000 1.201 4 Q HN 0.830 nan 8.270 nan 0.000 0.389 5 S N 0.600 116.374 115.700 0.125 0.000 2.584 5 S HA 0.434 4.904 4.470 0.000 0.000 0.270 5 S C 0.230 174.883 174.600 0.088 0.000 1.346 5 S CA -0.511 57.761 58.200 0.120 0.000 1.018 5 S CB 0.845 64.159 63.200 0.190 0.000 0.899 5 S HN 0.681 nan 8.310 nan 0.000 0.542 6 A N 1.010 123.873 122.820 0.071 0.000 2.507 6 A HA 0.447 4.767 4.320 0.000 0.000 0.235 6 A C 0.175 177.784 177.584 0.043 0.000 1.070 6 A CA -0.342 51.728 52.037 0.056 0.000 0.768 6 A CB -0.097 18.936 19.000 0.054 0.000 1.011 6 A HN 1.427 nan 8.150 nan 0.000 0.502 7 V N 1.305 121.239 119.914 0.035 0.000 2.604 7 V HA 0.783 4.903 4.120 0.000 0.000 0.305 7 V C 0.353 176.472 176.094 0.042 0.000 1.043 7 V CA 0.379 62.689 62.300 0.017 0.000 0.888 7 V CB 1.763 33.585 31.823 -0.001 0.000 0.995 7 V HN 1.415 nan 8.190 nan 0.000 0.429 8 G N 3.108 111.932 108.800 0.039 0.000 2.495 8 G HA2 0.632 4.592 3.960 0.000 0.000 0.318 8 G HA3 0.632 4.592 3.960 0.000 0.000 0.318 8 G C -1.157 173.784 174.900 0.068 0.000 1.257 8 G CA -0.452 44.692 45.100 0.073 0.000 0.962 8 G HN 1.005 nan 8.290 nan 0.000 0.483 9 S N 0.779 116.547 115.700 0.114 0.000 2.571 9 S HA 0.716 5.186 4.470 0.000 0.000 0.284 9 S C -1.127 173.569 174.600 0.159 0.000 1.128 9 S CA -0.624 57.638 58.200 0.103 0.000 0.970 9 S CB 1.069 64.317 63.200 0.080 0.000 1.039 9 S HN 0.680 nan 8.310 nan 0.000 0.485 10 I N 3.076 123.721 120.570 0.125 0.000 2.769 10 I HA 0.616 4.786 4.170 0.000 0.000 0.298 10 I C -1.144 175.044 176.117 0.117 0.000 1.128 10 I CA -0.471 60.917 61.300 0.147 0.000 1.031 10 I CB 2.007 40.055 38.000 0.081 0.000 1.235 10 I HN 0.743 nan 8.210 nan 0.000 0.423 11 E N 4.008 124.284 120.200 0.127 0.000 2.292 11 E HA 0.521 4.871 4.350 0.000 0.000 0.272 11 E C -1.615 175.049 176.600 0.106 0.000 0.881 11 E CA -0.423 56.044 56.400 0.112 0.000 0.754 11 E CB 2.224 31.978 29.700 0.090 0.000 1.201 11 E HN 0.594 nan 8.360 nan 0.000 0.425 12 T N 2.838 117.462 114.554 0.117 0.000 2.841 12 T HA 0.516 4.866 4.350 0.000 0.000 0.296 12 T C -0.987 173.798 174.700 0.143 0.000 1.166 12 T CA -0.602 61.561 62.100 0.106 0.000 1.007 12 T CB 0.818 69.729 68.868 0.073 0.000 1.253 12 T HN 0.409 nan 8.240 nan 0.000 0.511 13 I N 2.488 123.129 120.570 0.120 0.000 2.342 13 I HA 0.557 4.727 4.170 0.000 0.000 0.291 13 I C 0.862 177.088 176.117 0.182 0.000 1.010 13 I CA 0.132 61.519 61.300 0.145 0.000 1.308 13 I CB 0.822 38.879 38.000 0.094 0.000 1.400 13 I HN 1.036 nan 8.210 nan 0.000 0.488 14 G N 4.705 113.691 108.800 0.311 0.000 2.788 14 G HA2 -0.258 3.703 3.960 0.000 0.000 0.686 14 G HA3 -0.258 3.703 3.960 0.000 0.000 0.686 14 G C -0.307 174.696 174.900 0.171 0.000 1.147 14 G CA -0.512 44.753 45.100 0.276 0.000 0.755 14 G HN 0.648 nan 8.290 nan 0.000 0.634 15 F N 3.486 123.293 119.950 -0.239 0.000 2.146 15 F HA 0.113 4.640 4.527 0.000 0.000 0.298 15 F C 0.392 175.999 175.800 -0.322 0.000 1.096 15 F CA 2.237 59.840 58.000 -0.661 0.000 1.275 15 F CB -0.470 38.023 39.000 -0.845 0.000 1.008 15 F HN 0.407 nan 8.300 nan 0.000 0.480 16 P HA -0.139 nan 4.420 nan 0.000 0.216 16 P C 1.776 178.948 177.300 -0.213 0.000 1.153 16 P CA 2.186 65.196 63.100 -0.149 0.000 0.858 16 P CB -0.549 31.135 31.700 -0.027 0.000 0.789 17 G N -0.435 108.276 108.800 -0.147 0.000 2.440 17 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 17 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 17 G C 1.496 176.284 174.900 -0.187 0.000 1.154 17 G CA 0.511 45.539 45.100 -0.120 0.000 0.767 17 G HN 0.223 nan 8.290 nan 0.000 0.552 18 I N 0.051 120.451 120.570 -0.283 0.000 2.546 18 I HA 0.056 4.226 4.170 0.000 0.000 0.255 18 I C 2.332 178.190 176.117 -0.431 0.000 1.163 18 I CA 0.335 61.456 61.300 -0.299 0.000 1.457 18 I CB -0.052 37.811 38.000 -0.228 0.000 1.092 18 I HN 0.142 nan 8.210 nan 0.000 0.434 19 L N 0.790 121.628 121.223 -0.642 0.000 2.046 19 L HA -0.081 4.259 4.340 0.000 0.000 0.208 19 L C 2.483 179.178 176.870 -0.292 0.000 1.077 19 L CA 2.239 56.758 54.840 -0.534 0.000 0.747 19 L CB -1.192 40.516 42.059 -0.584 0.000 0.896 19 L HN 0.230 nan 8.230 nan 0.000 0.432 20 A N -0.433 122.247 122.820 -0.234 0.000 1.902 20 A HA -0.113 4.207 4.320 0.000 0.000 0.217 20 A C 2.456 179.957 177.584 -0.138 0.000 1.181 20 A CA 1.943 53.887 52.037 -0.154 0.000 0.623 20 A CB -1.187 17.740 19.000 -0.121 0.000 0.818 20 A HN 0.593 nan 8.150 nan 0.000 0.443 21 A N -0.135 122.598 122.820 -0.146 0.000 1.877 21 A HA 0.168 4.488 4.320 0.000 0.000 0.216 21 A C 2.542 180.053 177.584 -0.122 0.000 1.186 21 A CA 2.160 54.125 52.037 -0.120 0.000 0.620 21 A CB -1.129 17.809 19.000 -0.103 0.000 0.822 21 A HN 1.085 nan 8.150 nan 0.000 0.443 22 A N -0.176 122.555 122.820 -0.149 0.000 1.883 22 A HA -0.243 4.077 4.320 0.000 0.000 0.217 22 A C 1.871 179.378 177.584 -0.128 0.000 1.186 22 A CA 2.341 54.293 52.037 -0.141 0.000 0.624 22 A CB -0.804 18.087 19.000 -0.181 0.000 0.822 22 A HN 0.555 nan 8.150 nan 0.000 0.444 23 D N -0.775 119.545 120.400 -0.132 0.000 2.117 23 D HA 0.035 4.675 4.640 0.000 0.000 0.198 23 D C 2.103 178.349 176.300 -0.090 0.000 0.982 23 D CA 1.486 55.419 54.000 -0.110 0.000 0.828 23 D CB -0.189 40.548 40.800 -0.105 0.000 0.967 23 D HN 0.341 nan 8.370 nan 0.000 0.464 24 A N -0.001 122.765 122.820 -0.090 0.000 1.902 24 A HA -0.177 4.143 4.320 0.000 0.000 0.217 24 A C 2.271 179.810 177.584 -0.074 0.000 1.181 24 A CA 1.551 53.542 52.037 -0.077 0.000 0.623 24 A CB -0.634 18.318 19.000 -0.081 0.000 0.818 24 A HN 0.287 nan 8.150 nan 0.000 0.443 25 M N -1.294 118.257 119.600 -0.082 0.000 2.086 25 M HA -0.120 4.360 4.480 0.000 0.000 0.261 25 M C 2.154 178.418 176.300 -0.060 0.000 1.067 25 M CA 1.683 56.939 55.300 -0.074 0.000 1.116 25 M CB -0.397 32.158 32.600 -0.076 0.000 1.348 25 M HN 0.285 nan 8.290 nan 0.000 0.407 26 V N 0.261 120.134 119.914 -0.067 0.000 2.809 26 V HA -0.188 3.932 4.120 0.000 0.000 0.256 26 V C 1.903 177.971 176.094 -0.043 0.000 1.080 26 V CA 1.744 64.008 62.300 -0.059 0.000 1.102 26 V CB -0.375 31.391 31.823 -0.096 0.000 0.705 26 V HN 0.416 nan 8.190 nan 0.000 0.475 27 K N -0.230 120.142 120.400 -0.047 0.000 2.305 27 K HA 0.165 4.485 4.320 0.000 0.000 0.199 27 K C 1.974 178.557 176.600 -0.029 0.000 1.047 27 K CA 1.040 57.307 56.287 -0.035 0.000 0.976 27 K CB -0.045 32.432 32.500 -0.039 0.000 0.765 27 K HN 0.523 nan 8.250 nan 0.000 0.474 28 A N 0.966 123.764 122.820 -0.036 0.000 2.063 28 A HA 0.217 4.537 4.320 0.000 0.000 0.211 28 A C 0.991 178.560 177.584 -0.026 0.000 1.177 28 A CA 0.700 52.717 52.037 -0.034 0.000 0.759 28 A CB 0.302 19.273 19.000 -0.047 0.000 0.857 28 A HN 0.268 nan 8.150 nan 0.000 0.468 29 G N -1.276 107.510 108.800 -0.022 0.000 2.605 29 G HA2 0.489 4.449 3.960 0.000 0.000 0.296 29 G HA3 0.489 4.449 3.960 0.000 0.000 0.296 29 G C -0.625 174.277 174.900 0.004 0.000 1.304 29 G CA -0.855 44.239 45.100 -0.010 0.000 0.941 29 G HN 0.168 nan 8.290 nan 0.000 0.475 30 R N 0.484 120.993 120.500 0.016 0.000 3.268 30 R HA 0.316 4.657 4.340 0.000 0.000 0.217 30 R C -0.252 176.076 176.300 0.048 0.000 1.568 30 R CA -0.119 56.000 56.100 0.032 0.000 1.322 30 R CB -0.814 29.504 30.300 0.031 0.000 1.280 30 R HN 0.489 nan 8.270 nan 0.000 0.667 31 I N -2.421 118.177 120.570 0.047 0.000 3.002 31 I HA 0.538 4.708 4.170 0.000 0.000 0.310 31 I C -0.642 175.523 176.117 0.080 0.000 1.087 31 I CA -0.646 60.690 61.300 0.061 0.000 1.017 31 I CB 2.471 40.487 38.000 0.027 0.000 1.226 31 I HN -0.108 nan 8.210 nan 0.000 0.443 32 T N 4.168 118.791 114.554 0.115 0.000 2.797 32 T HA 0.614 4.964 4.350 0.000 0.000 0.279 32 T C -0.057 174.664 174.700 0.035 0.000 0.991 32 T CA -0.178 62.001 62.100 0.132 0.000 0.979 32 T CB 0.814 69.874 68.868 0.319 0.000 0.943 32 T HN 0.445 nan 8.240 nan 0.000 0.444 33 I N 3.847 124.405 120.570 -0.021 0.000 2.379 33 I HA 0.105 4.275 4.170 0.000 0.000 0.290 33 I C 1.506 177.617 176.117 -0.010 0.000 1.063 33 I CA -0.220 61.056 61.300 -0.041 0.000 1.351 33 I CB 0.984 38.933 38.000 -0.084 0.000 1.410 33 I HN 0.530 nan 8.210 nan 0.000 0.505 34 V N 2.861 122.757 119.914 -0.030 0.000 3.431 34 V HA 0.613 4.733 4.120 0.000 0.000 0.253 34 V C 0.741 176.844 176.094 0.015 0.000 1.184 34 V CA 0.621 62.897 62.300 -0.040 0.000 1.104 34 V CB -0.107 31.592 31.823 -0.208 0.000 0.799 34 V HN 0.850 nan 8.190 nan 0.000 0.462 35 G N -0.285 108.542 108.800 0.046 0.000 2.349 35 G HA2 0.530 4.490 3.960 0.000 0.000 0.294 35 G HA3 0.530 4.490 3.960 0.000 0.000 0.294 35 G C -1.839 173.180 174.900 0.197 0.000 1.380 35 G CA -0.239 44.929 45.100 0.113 0.000 0.811 35 G HN 0.892 nan 8.290 nan 0.000 0.519 36 Y N -1.191 119.144 120.300 0.058 0.000 2.581 36 Y HA 0.859 5.409 4.550 0.000 0.000 0.345 36 Y C -1.056 174.913 175.900 0.115 0.000 1.036 36 Y CA -1.649 56.510 58.100 0.098 0.000 1.042 36 Y CB 1.798 40.343 38.460 0.142 0.000 1.289 36 Y HN 0.533 nan 8.280 nan 0.000 0.471 37 I N 3.404 123.980 120.570 0.009 0.000 2.465 37 I HA 0.429 4.599 4.170 0.000 0.000 0.291 37 I C -0.497 175.605 176.117 -0.025 0.000 1.014 37 I CA -1.055 60.171 61.300 -0.123 0.000 1.093 37 I CB 2.057 40.022 38.000 -0.059 0.000 1.267 37 I HN 0.680 nan 8.210 nan 0.000 0.431 38 R N 4.865 125.279 120.500 -0.144 0.000 2.325 38 R HA 0.406 4.746 4.340 0.000 0.000 0.323 38 R C 0.650 176.778 176.300 -0.287 0.000 1.177 38 R CA 0.022 55.934 56.100 -0.313 0.000 1.018 38 R CB 0.846 31.070 30.300 -0.127 0.000 1.070 38 R HN 0.912 nan 8.270 nan 0.000 0.495 39 A N 3.450 126.078 122.820 -0.321 0.000 2.072 39 A HA 0.239 4.559 4.320 0.000 0.000 0.216 39 A C 0.845 178.334 177.584 -0.159 0.000 1.156 39 A CA 0.850 52.779 52.037 -0.180 0.000 0.701 39 A CB 0.008 18.931 19.000 -0.129 0.000 0.816 39 A HN 0.939 nan 8.150 nan 0.000 0.458 40 G N -2.546 106.128 108.800 -0.209 0.000 2.617 40 G HA2 0.295 4.255 3.960 0.000 0.000 0.686 40 G HA3 0.295 4.255 3.960 0.000 0.000 0.686 40 G C 0.185 175.017 174.900 -0.113 0.000 1.214 40 G CA -0.210 44.808 45.100 -0.136 0.000 0.796 40 G HN 1.366 nan 8.290 nan 0.000 0.654 41 S N -1.197 114.460 115.700 -0.071 0.000 3.635 41 S HA 0.093 4.563 4.470 0.000 0.000 0.328 41 S C 2.021 176.607 174.600 -0.024 0.000 1.135 41 S CA 1.863 60.041 58.200 -0.036 0.000 0.942 41 S CB -1.513 61.672 63.200 -0.025 0.000 0.930 41 S HN 2.776 nan 8.310 nan 0.000 0.512 42 A N -1.231 121.559 122.820 -0.050 0.000 2.847 42 A HA -0.272 4.048 4.320 0.000 0.000 0.263 42 A C 0.441 178.038 177.584 0.022 0.000 1.391 42 A CA 1.798 53.849 52.037 0.024 0.000 0.866 42 A CB -1.419 17.659 19.000 0.130 0.000 1.057 42 A HN 0.704 nan 8.150 nan 0.000 0.673 43 R N -1.456 118.963 120.500 -0.135 0.000 2.349 43 R HA 0.665 5.005 4.340 0.000 0.000 0.299 43 R C -0.729 175.369 176.300 -0.337 0.000 1.027 43 R CA -0.136 55.917 56.100 -0.077 0.000 0.958 43 R CB 0.500 30.774 30.300 -0.042 0.000 1.047 43 R HN 0.319 nan 8.270 nan 0.000 0.468 44 F N -0.018 119.994 119.950 0.102 0.000 2.520 44 F HA 0.342 4.869 4.527 0.000 0.000 0.322 44 F C 0.231 176.091 175.800 0.101 0.000 1.103 44 F CA -0.641 57.444 58.000 0.141 0.000 0.926 44 F CB 2.437 41.551 39.000 0.190 0.000 1.154 44 F HN 0.305 nan 8.300 nan 0.000 0.453 45 T N 3.992 118.698 114.554 0.254 0.000 2.855 45 T HA 0.628 4.978 4.350 0.000 0.000 0.281 45 T C -1.257 173.561 174.700 0.198 0.000 1.007 45 T CA -0.523 61.678 62.100 0.169 0.000 1.009 45 T CB 1.682 70.607 68.868 0.094 0.000 0.983 45 T HN 0.378 nan 8.240 nan 0.000 0.455 46 L N 3.424 124.726 121.223 0.131 0.000 2.365 46 L HA 0.588 4.928 4.340 0.000 0.000 0.273 46 L C -0.980 175.929 176.870 0.066 0.000 1.000 46 L CA -0.486 54.417 54.840 0.103 0.000 0.819 46 L CB 1.512 43.597 42.059 0.042 0.000 1.284 46 L HN 0.502 nan 8.230 nan 0.000 0.418 47 N N 5.756 124.486 118.700 0.050 0.000 2.314 47 N HA 0.625 5.365 4.740 0.000 0.000 0.294 47 N C -1.161 174.340 175.510 -0.015 0.000 1.029 47 N CA -0.287 52.772 53.050 0.015 0.000 0.845 47 N CB 2.355 40.844 38.487 0.003 0.000 1.321 47 N HN 0.646 nan 8.380 nan 0.000 0.481 48 I N -1.540 119.015 120.570 -0.026 0.000 2.828 48 I HA 0.678 4.848 4.170 0.000 0.000 0.302 48 I C -0.757 175.327 176.117 -0.055 0.000 1.101 48 I CA -0.924 60.353 61.300 -0.039 0.000 1.031 48 I CB 2.303 40.292 38.000 -0.019 0.000 1.231 48 I HN 0.016 nan 8.210 nan 0.000 0.427 49 R N 2.707 123.171 120.500 -0.060 0.000 2.807 49 R HA 0.922 5.262 4.340 0.000 0.000 0.276 49 R C -0.363 175.992 176.300 0.091 0.000 0.979 49 R CA -0.804 55.280 56.100 -0.027 0.000 0.928 49 R CB 1.798 31.979 30.300 -0.199 0.000 1.191 49 R HN 1.146 nan 8.270 nan 0.000 0.471 50 G N 0.613 109.481 108.800 0.113 0.000 2.317 50 G HA2 0.107 4.067 3.960 0.000 0.000 0.293 50 G HA3 0.107 4.067 3.960 0.000 0.000 0.293 50 G C -1.669 173.284 174.900 0.089 0.000 1.287 50 G CA -0.853 44.318 45.100 0.118 0.000 0.850 50 G HN 0.337 nan 8.290 nan 0.000 0.515 51 D N -0.065 120.377 120.400 0.070 0.000 2.423 51 D HA 0.242 4.882 4.640 0.000 0.000 0.238 51 D C 2.004 178.331 176.300 0.045 0.000 1.142 51 D CA -0.118 53.914 54.000 0.053 0.000 0.884 51 D CB 1.692 42.516 40.800 0.040 0.000 1.199 51 D HN 0.176 nan 8.370 nan 0.000 0.438 52 V N 1.843 121.783 119.914 0.042 0.000 2.250 52 V HA -0.322 3.798 4.120 0.000 0.000 0.250 52 V C 2.359 178.474 176.094 0.034 0.000 1.060 52 V CA 2.023 64.348 62.300 0.041 0.000 1.030 52 V CB -0.545 31.302 31.823 0.039 0.000 0.643 52 V HN 0.537 nan 8.190 nan 0.000 0.445 53 Q N -0.104 119.713 119.800 0.027 0.000 2.167 53 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 53 Q C 2.092 178.099 176.000 0.013 0.000 0.970 53 Q CA 1.602 57.417 55.803 0.019 0.000 0.855 53 Q CB -0.275 28.473 28.738 0.016 0.000 0.911 53 Q HN 0.638 nan 8.270 nan 0.000 0.438 54 E N -0.663 119.547 120.200 0.017 0.000 2.152 54 E HA -0.069 4.281 4.350 0.000 0.000 0.192 54 E C 2.049 178.652 176.600 0.006 0.000 0.983 54 E CA 1.006 57.413 56.400 0.012 0.000 0.818 54 E CB -0.147 29.566 29.700 0.022 0.000 0.758 54 E HN 0.259 nan 8.360 nan 0.000 0.467 55 V N 1.774 121.698 119.914 0.016 0.000 2.358 55 V HA -0.234 3.886 4.120 0.000 0.000 0.246 55 V C 2.260 178.348 176.094 -0.009 0.000 1.047 55 V CA 1.643 63.949 62.300 0.010 0.000 1.035 55 V CB -0.381 31.461 31.823 0.031 0.000 0.658 55 V HN 0.207 nan 8.190 nan 0.000 0.452 56 K N -0.169 120.231 120.400 -0.000 0.000 2.057 56 K HA -0.159 4.161 4.320 0.000 0.000 0.207 56 K C 2.221 178.788 176.600 -0.056 0.000 1.049 56 K CA 1.922 58.198 56.287 -0.019 0.000 0.931 56 K CB -0.452 32.054 32.500 0.009 0.000 0.714 56 K HN 0.475 nan 8.250 nan 0.000 0.440 57 T N 1.050 115.580 114.554 -0.039 0.000 2.737 57 T HA -0.116 4.234 4.350 0.000 0.000 0.265 57 T C 2.030 176.689 174.700 -0.068 0.000 1.038 57 T CA 1.308 63.379 62.100 -0.049 0.000 1.144 57 T CB -0.248 68.603 68.868 -0.029 0.000 0.866 57 T HN 0.316 nan 8.240 nan 0.000 0.434 58 A N 1.420 124.204 122.820 -0.060 0.000 1.908 58 A HA -0.114 4.206 4.320 0.000 0.000 0.218 58 A C 2.264 179.781 177.584 -0.111 0.000 1.181 58 A CA 1.987 53.982 52.037 -0.070 0.000 0.627 58 A CB -0.694 18.277 19.000 -0.048 0.000 0.818 58 A HN 0.419 nan 8.150 nan 0.000 0.445 59 M N 0.170 119.685 119.600 -0.142 0.000 2.117 59 M HA -0.002 4.478 4.480 0.000 0.000 0.262 59 M C 2.145 178.254 176.300 -0.318 0.000 1.065 59 M CA 1.687 56.839 55.300 -0.246 0.000 1.114 59 M CB -0.630 31.787 32.600 -0.305 0.000 1.361 59 M HN 0.374 nan 8.290 nan 0.000 0.408 60 A N -0.209 122.455 122.820 -0.260 0.000 1.908 60 A HA -0.026 4.294 4.320 0.000 0.000 0.218 60 A C 2.371 179.853 177.584 -0.169 0.000 1.181 60 A CA 2.195 54.098 52.037 -0.223 0.000 0.627 60 A CB -1.456 17.454 19.000 -0.150 0.000 0.818 60 A HN 0.647 nan 8.150 nan 0.000 0.445 61 A N -0.609 122.130 122.820 -0.134 0.000 1.898 61 A HA 0.165 4.485 4.320 0.000 0.000 0.216 61 A C 2.418 179.933 177.584 -0.115 0.000 1.181 61 A CA 1.859 53.832 52.037 -0.106 0.000 0.620 61 A CB -1.362 17.587 19.000 -0.084 0.000 0.819 61 A HN 0.721 nan 8.150 nan 0.000 0.442 62 G N 0.151 108.871 108.800 -0.134 0.000 2.421 62 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 62 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 62 G C 1.536 176.355 174.900 -0.136 0.000 1.171 62 G CA 1.129 46.151 45.100 -0.130 0.000 0.775 62 G HN 0.462 nan 8.290 nan 0.000 0.543 63 I N 1.651 122.107 120.570 -0.190 0.000 2.151 63 I HA -0.164 4.006 4.170 0.000 0.000 0.243 63 I C 3.109 179.161 176.117 -0.109 0.000 1.080 63 I CA 1.872 63.065 61.300 -0.178 0.000 1.339 63 I CB -0.670 37.159 38.000 -0.285 0.000 1.039 63 I HN 0.364 nan 8.210 nan 0.000 0.409 64 D N 0.611 120.947 120.400 -0.107 0.000 2.144 64 D HA -0.045 4.595 4.640 0.000 0.000 0.199 64 D C 2.246 178.507 176.300 -0.064 0.000 0.984 64 D CA 1.421 55.376 54.000 -0.074 0.000 0.834 64 D CB -0.446 40.312 40.800 -0.071 0.000 0.955 64 D HN 0.488 nan 8.370 nan 0.000 0.465 65 A N 0.151 122.927 122.820 -0.074 0.000 1.898 65 A HA 0.110 4.430 4.320 0.000 0.000 0.216 65 A C 2.379 179.926 177.584 -0.063 0.000 1.181 65 A CA 1.320 53.316 52.037 -0.069 0.000 0.620 65 A CB -0.443 18.509 19.000 -0.080 0.000 0.819 65 A HN 0.540 nan 8.150 nan 0.000 0.442 66 I N 0.305 120.837 120.570 -0.063 0.000 2.163 66 I HA -0.281 3.889 4.170 0.000 0.000 0.243 66 I C 1.819 177.918 176.117 -0.031 0.000 1.085 66 I CA 1.313 62.585 61.300 -0.047 0.000 1.347 66 I CB -0.457 37.522 38.000 -0.036 0.000 1.044 66 I HN 0.296 nan 8.210 nan 0.000 0.408 67 N N 0.729 119.411 118.700 -0.030 0.000 2.453 67 N HA -0.107 4.633 4.740 0.000 0.000 0.183 67 N C 1.726 177.224 175.510 -0.019 0.000 1.041 67 N CA 0.899 53.938 53.050 -0.018 0.000 0.900 67 N CB -0.231 38.247 38.487 -0.016 0.000 0.961 67 N HN 0.370 nan 8.380 nan 0.000 0.443 68 R N -0.218 120.266 120.500 -0.027 0.000 2.276 68 R HA 0.123 4.463 4.340 0.000 0.000 0.196 68 R C -0.024 176.261 176.300 -0.025 0.000 0.961 68 R CA 0.327 56.411 56.100 -0.025 0.000 1.024 68 R CB 0.286 30.567 30.300 -0.031 0.000 0.940 68 R HN 0.009 nan 8.270 nan 0.000 0.480 69 T N 1.087 115.625 114.554 -0.027 0.000 2.817 69 T HA 0.047 4.398 4.350 0.000 0.000 0.293 69 T C -0.233 174.459 174.700 -0.015 0.000 0.964 69 T CA -0.368 61.716 62.100 -0.027 0.000 1.085 69 T CB 1.647 70.492 68.868 -0.039 0.000 0.921 69 T HN 0.120 nan 8.240 nan 0.000 0.502 70 E N 1.707 121.900 120.200 -0.011 0.000 2.417 70 E HA 0.273 4.623 4.350 0.000 0.000 0.261 70 E C 1.224 177.826 176.600 0.004 0.000 1.000 70 E CA 0.631 57.029 56.400 -0.003 0.000 0.919 70 E CB -0.123 29.576 29.700 -0.002 0.000 0.955 70 E HN 0.953 nan 8.360 nan 0.000 0.455 71 G N 2.494 111.299 108.800 0.009 0.000 2.162 71 G HA2 -0.283 3.678 3.960 0.000 0.000 0.260 71 G HA3 -0.283 3.678 3.960 0.000 0.000 0.260 71 G C 0.046 174.960 174.900 0.023 0.000 0.976 71 G CA 0.188 45.299 45.100 0.018 0.000 0.655 71 G HN 0.824 nan 8.290 nan 0.000 0.533 72 A N -0.452 122.377 122.820 0.015 0.000 2.337 72 A HA 0.800 5.120 4.320 0.000 0.000 0.331 72 A C -0.538 177.057 177.584 0.019 0.000 1.137 72 A CA -0.327 51.721 52.037 0.019 0.000 0.807 72 A CB 1.439 20.440 19.000 0.003 0.000 1.250 72 A HN 0.224 nan 8.150 nan 0.000 0.468 73 D N 0.334 120.751 120.400 0.029 0.000 2.753 73 D HA 0.328 4.968 4.640 0.000 0.000 0.224 73 D C -1.084 175.243 176.300 0.046 0.000 1.213 73 D CA -0.291 53.729 54.000 0.033 0.000 0.833 73 D CB 2.078 42.900 40.800 0.036 0.000 1.607 73 D HN 0.229 nan 8.370 nan 0.000 0.463 74 V N 2.958 122.905 119.914 0.054 0.000 2.470 74 V HA 0.036 4.156 4.120 0.000 0.000 0.276 74 V C 1.501 177.656 176.094 0.103 0.000 1.040 74 V CA 0.120 62.472 62.300 0.086 0.000 1.008 74 V CB 1.018 32.905 31.823 0.106 0.000 0.990 74 V HN 0.386 nan 8.190 nan 0.000 0.477 75 K N 2.199 122.659 120.400 0.100 0.000 2.166 75 K HA 0.162 4.482 4.320 0.000 0.000 0.201 75 K C 0.790 177.440 176.600 0.083 0.000 1.052 75 K CA 0.737 57.071 56.287 0.079 0.000 0.969 75 K CB 0.480 33.017 32.500 0.062 0.000 0.761 75 K HN 0.725 nan 8.250 nan 0.000 0.459 76 T N -0.214 114.414 114.554 0.123 0.000 2.893 76 T HA 0.450 4.800 4.350 0.000 0.000 0.337 76 T C -2.274 172.549 174.700 0.205 0.000 1.587 76 T CA -0.916 61.235 62.100 0.084 0.000 1.066 76 T CB 0.926 69.802 68.868 0.013 0.000 1.414 76 T HN 0.290 nan 8.240 nan 0.000 0.488 77 W N 2.483 123.784 121.300 0.003 0.000 3.153 77 W HA 0.754 5.414 4.660 -0.000 0.000 0.316 77 W C -2.639 173.881 176.519 0.000 0.000 1.255 77 W CA -0.883 56.463 57.345 0.002 0.000 1.192 77 W CB 0.371 29.831 29.460 0.001 0.000 1.400 77 W HN 0.729 nan 8.180 nan 0.000 0.568 78 V N 2.380 122.464 119.914 0.284 0.000 3.147 78 V HA 0.650 4.770 4.120 0.000 0.000 0.299 78 V C -1.380 174.890 176.094 0.294 0.000 1.302 78 V CA -1.021 61.337 62.300 0.097 0.000 1.015 78 V CB 2.596 34.394 31.823 -0.041 0.000 1.086 78 V HN 0.537 nan 8.190 nan 0.000 0.437 79 I N 5.514 126.226 120.570 0.236 0.000 2.436 79 I HA 0.516 4.686 4.170 0.000 0.000 0.289 79 I C -1.044 175.130 176.117 0.095 0.000 1.010 79 I CA -0.648 60.759 61.300 0.178 0.000 1.098 79 I CB 1.974 40.104 38.000 0.215 0.000 1.266 79 I HN 0.311 nan 8.210 nan 0.000 0.434 80 I N 8.245 128.857 120.570 0.070 0.000 2.371 80 I HA 0.277 4.447 4.170 0.000 0.000 0.282 80 I C -1.805 174.343 176.117 0.052 0.000 1.031 80 I CA -2.459 58.870 61.300 0.049 0.000 1.180 80 I CB 0.864 38.888 38.000 0.039 0.000 1.336 80 I HN 0.270 nan 8.210 nan 0.000 0.467 81 P HA -0.067 nan 4.420 nan 0.000 0.216 81 P C 0.218 177.546 177.300 0.045 0.000 1.150 81 P CA 1.468 64.597 63.100 0.048 0.000 0.837 81 P CB 0.289 32.016 31.700 0.044 0.000 0.786 82 R N -0.952 119.574 120.500 0.044 0.000 2.644 82 R HA 0.262 4.602 4.340 0.000 0.000 0.271 82 R C -2.463 173.867 176.300 0.050 0.000 1.687 82 R CA -1.389 54.736 56.100 0.042 0.000 1.655 82 R CB 0.634 30.954 30.300 0.034 0.000 1.285 82 R HN 0.170 nan 8.270 nan 0.000 0.643 83 P HA -0.078 nan 4.420 nan 0.000 0.268 83 P C -0.429 176.925 177.300 0.090 0.000 1.204 83 P CA 0.116 63.258 63.100 0.071 0.000 0.768 83 P CB 0.621 32.354 31.700 0.055 0.000 0.842 84 H N 2.631 121.711 119.070 0.017 0.000 2.790 84 H HA 0.017 4.573 4.556 0.000 0.000 0.358 84 H C 1.126 176.466 175.328 0.019 0.000 1.103 84 H CA 0.640 56.698 56.048 0.016 0.000 1.426 84 H CB 0.847 30.616 29.762 0.011 0.000 1.424 84 H HN 0.501 nan 8.280 nan 0.000 0.599 85 E N 2.787 122.970 120.200 -0.028 0.000 2.153 85 E HA -0.212 4.138 4.350 0.000 0.000 0.194 85 E C 1.771 178.479 176.600 0.180 0.000 0.988 85 E CA 0.796 57.233 56.400 0.062 0.000 0.811 85 E CB 0.072 29.755 29.700 -0.028 0.000 0.746 85 E HN 0.688 nan 8.360 nan 0.000 0.466 86 N N 0.270 119.201 118.700 0.386 0.000 2.166 86 N HA -0.160 4.580 4.740 0.000 0.000 0.186 86 N C 1.828 177.396 175.510 0.096 0.000 1.019 86 N CA 0.851 54.012 53.050 0.186 0.000 0.856 86 N CB 0.235 38.771 38.487 0.082 0.000 0.993 86 N HN -0.059 nan 8.380 nan 0.000 0.426 87 V N 0.355 120.332 119.914 0.106 0.000 2.307 87 V HA -0.171 3.949 4.120 0.000 0.000 0.245 87 V C 2.231 178.352 176.094 0.046 0.000 1.045 87 V CA 1.195 63.527 62.300 0.053 0.000 1.024 87 V CB -0.350 31.507 31.823 0.057 0.000 0.651 87 V HN 0.195 nan 8.190 nan 0.000 0.449 88 V N 0.378 120.329 119.914 0.061 0.000 2.490 88 V HA -0.206 3.914 4.120 0.000 0.000 0.250 88 V C 2.624 178.740 176.094 0.038 0.000 1.061 88 V CA 1.833 64.157 62.300 0.041 0.000 1.064 88 V CB -1.009 30.845 31.823 0.051 0.000 0.670 88 V HN 0.554 nan 8.190 nan 0.000 0.461 89 A N -0.675 122.173 122.820 0.048 0.000 1.968 89 A HA -0.052 4.269 4.320 0.000 0.000 0.217 89 A C 2.266 179.866 177.584 0.026 0.000 1.169 89 A CA 1.746 53.807 52.037 0.040 0.000 0.638 89 A CB -0.210 18.817 19.000 0.046 0.000 0.812 89 A HN 0.358 nan 8.150 nan 0.000 0.446 90 V N -0.386 119.541 119.914 0.021 0.000 2.672 90 V HA 0.171 4.291 4.120 0.000 0.000 0.242 90 V C 0.933 177.028 176.094 0.002 0.000 1.059 90 V CA 0.404 62.709 62.300 0.009 0.000 1.081 90 V CB -0.328 31.498 31.823 0.005 0.000 0.752 90 V HN 0.381 nan 8.190 nan 0.000 0.472 91 L N 2.085 123.309 121.223 0.002 0.000 2.379 91 L HA 0.349 4.689 4.340 0.000 0.000 0.269 91 L C -1.922 174.942 176.870 -0.010 0.000 1.084 91 L CA -1.576 53.260 54.840 -0.006 0.000 0.802 91 L CB 0.691 42.747 42.059 -0.006 0.000 1.175 91 L HN 0.087 nan 8.230 nan 0.000 0.448 92 P HA 0.060 nan 4.420 nan 0.000 0.225 92 P C 0.342 177.622 177.300 -0.033 0.000 1.768 92 P CA 0.375 63.462 63.100 -0.021 0.000 0.943 92 P CB -0.464 31.220 31.700 -0.026 0.000 1.936 93 I N -3.767 116.776 120.570 -0.045 0.000 4.147 93 I HA 0.413 4.583 4.170 0.000 0.000 0.329 93 I C -0.075 175.946 176.117 -0.159 0.000 1.424 93 I CA -0.424 60.824 61.300 -0.087 0.000 1.127 93 I CB 0.267 38.230 38.000 -0.061 0.000 1.128 93 I HN -0.196 nan 8.210 nan 0.000 0.417 94 D N 1.251 121.586 120.400 -0.108 0.000 2.340 94 D HA 0.391 5.031 4.640 0.000 0.000 0.251 94 D C -0.218 175.996 176.300 -0.142 0.000 1.080 94 D CA -0.237 53.700 54.000 -0.105 0.000 0.971 94 D CB 1.096 41.914 40.800 0.030 0.000 1.137 94 D HN -0.001 nan 8.370 nan 0.000 0.475 95 F N 0.307 120.284 119.950 0.045 0.000 2.440 95 F HA 0.283 4.810 4.527 0.000 0.000 0.323 95 F C 1.312 177.141 175.800 0.050 0.000 1.192 95 F CA 0.020 58.052 58.000 0.053 0.000 1.252 95 F CB 0.696 39.726 39.000 0.049 0.000 1.214 95 F HN 0.192 nan 8.300 nan 0.000 0.578 96 S N -0.281 115.573 115.700 0.257 0.000 2.638 96 S HA 0.491 4.961 4.470 0.000 0.000 0.274 96 S C -2.531 172.156 174.600 0.145 0.000 1.157 96 S CA -1.387 56.908 58.200 0.159 0.000 0.826 96 S CB 1.928 65.198 63.200 0.117 0.000 1.139 96 S HN 0.203 nan 8.310 nan 0.000 0.474 97 P HA -0.025 nan 4.420 nan 0.000 0.218 97 P C 0.886 178.232 177.300 0.076 0.000 1.148 97 P CA 1.246 64.388 63.100 0.069 0.000 0.822 97 P CB -0.023 31.706 31.700 0.048 0.000 0.784 98 E N -0.503 119.759 120.200 0.102 0.000 2.097 98 E HA -0.146 4.204 4.350 0.000 0.000 0.196 98 E C 1.714 178.434 176.600 0.200 0.000 1.000 98 E CA 1.583 58.061 56.400 0.130 0.000 0.804 98 E CB -0.889 28.894 29.700 0.138 0.000 0.740 98 E HN 0.257 nan 8.360 nan 0.000 0.454 99 V N -1.977 118.084 119.914 0.246 0.000 3.621 99 V HA 0.197 4.317 4.120 0.000 0.000 0.285 99 V C 1.659 177.932 176.094 0.298 0.000 1.346 99 V CA 0.324 62.876 62.300 0.419 0.000 1.104 99 V CB 0.435 32.484 31.823 0.377 0.000 0.913 99 V HN -0.055 nan 8.190 nan 0.000 0.432 100 E N 2.181 122.458 120.200 0.129 0.000 2.110 100 E HA -0.041 4.309 4.350 0.000 0.000 0.193 100 E C -0.213 176.343 176.600 -0.074 0.000 0.988 100 E CA 1.870 58.291 56.400 0.035 0.000 0.804 100 E CB -1.318 28.385 29.700 0.005 0.000 0.745 100 E HN 0.535 nan 8.360 nan 0.000 0.458 101 P HA -0.141 nan 4.420 nan 0.000 0.216 101 P C 0.697 177.772 177.300 -0.375 0.000 1.150 101 P CA 1.233 64.108 63.100 -0.375 0.000 0.843 101 P CB -0.093 31.222 31.700 -0.643 0.000 0.787 102 F N -0.921 119.055 119.950 0.044 0.000 2.293 102 F HA 0.085 4.612 4.527 0.000 0.000 0.297 102 F C 2.649 178.484 175.800 0.058 0.000 1.089 102 F CA 0.633 58.664 58.000 0.052 0.000 1.377 102 F CB -0.938 38.103 39.000 0.068 0.000 1.051 102 F HN -0.220 nan 8.300 nan 0.000 0.511 103 R N 1.007 121.636 120.500 0.214 0.000 2.073 103 R HA -0.201 4.139 4.340 0.000 0.000 0.234 103 R C 2.070 178.372 176.300 0.003 0.000 1.134 103 R CA 1.938 58.096 56.100 0.097 0.000 0.952 103 R CB -0.428 29.804 30.300 -0.113 0.000 0.850 103 R HN 0.306 nan 8.270 nan 0.000 0.433 104 E N -0.186 119.993 120.200 -0.035 0.000 2.048 104 E HA -0.260 4.090 4.350 0.000 0.000 0.202 104 E C 1.885 178.477 176.600 -0.012 0.000 1.021 104 E CA 1.942 58.313 56.400 -0.047 0.000 0.825 104 E CB -0.217 29.440 29.700 -0.072 0.000 0.756 104 E HN 0.518 nan 8.360 nan 0.000 0.454 105 A N 1.030 123.856 122.820 0.011 0.000 1.940 105 A HA -0.054 4.266 4.320 0.000 0.000 0.219 105 A C 1.473 179.090 177.584 0.055 0.000 1.176 105 A CA 1.376 53.436 52.037 0.039 0.000 0.631 105 A CB -0.741 18.306 19.000 0.079 0.000 0.814 105 A HN 0.382 nan 8.150 nan 0.000 0.446 106 A N 0.000 122.867 122.820 0.079 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.079 52.037 0.070 0.000 0.836 106 A CB 0.000 19.062 19.000 0.103 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486