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 3oi5_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.320 176.300 0.033 0.000 0.893 2 R CA 0.000 56.112 56.100 0.020 0.000 0.921 2 R CB 0.000 30.309 30.300 0.016 0.000 0.687 3 V N 2.182 122.117 119.914 0.035 0.000 1.573 3 V HA -0.512 3.608 4.120 0.000 0.000 0.031 3 V C 2.026 178.172 176.094 0.087 0.000 0.883 3 V CA 2.645 64.975 62.300 0.050 0.000 1.770 3 V CB -1.287 30.558 31.823 0.037 0.000 1.731 3 V HN 0.842 nan 8.190 nan 0.000 0.784 4 K N 1.156 121.611 120.400 0.091 0.000 2.211 4 K HA -0.083 4.237 4.320 0.000 0.000 0.204 4 K C 1.082 177.839 176.600 0.263 0.000 1.047 4 K CA 1.807 58.182 56.287 0.147 0.000 0.935 4 K CB -0.294 32.271 32.500 0.109 0.000 0.728 4 K HN 0.792 nan 8.250 nan 0.000 0.452 5 M N 0.764 120.459 119.600 0.158 0.000 2.163 5 M HA 0.324 4.804 4.480 0.000 0.000 0.305 5 M C -0.317 176.079 176.300 0.160 0.000 1.166 5 M CA -0.326 55.010 55.300 0.059 0.000 1.132 5 M CB 0.357 32.911 32.600 -0.077 0.000 1.413 5 M HN 0.291 nan 8.290 nan 0.000 0.478 6 H N -2.494 116.596 119.070 0.033 0.000 2.876 6 H HA 0.413 4.969 4.556 0.000 0.000 0.284 6 H C 0.388 175.699 175.328 -0.029 0.000 1.445 6 H CA -0.641 55.431 56.048 0.040 0.000 1.141 6 H CB -0.208 29.574 29.762 0.033 0.000 1.816 6 H HN 0.416 nan 8.280 nan 0.000 0.511 7 V N -1.059 118.951 119.914 0.159 0.000 2.316 7 V HA -0.390 3.730 4.120 0.000 0.000 0.247 7 V C 0.491 176.579 176.094 -0.010 0.000 1.028 7 V CA 2.328 64.675 62.300 0.077 0.000 1.105 7 V CB -1.513 30.368 31.823 0.096 0.000 0.781 7 V HN 0.829 nan 8.190 nan 0.000 0.494 8 K N 0.926 121.320 120.400 -0.011 0.000 2.307 8 K HA 0.778 5.098 4.320 0.000 0.000 0.239 8 K C -0.518 176.016 176.600 -0.110 0.000 1.083 8 K CA -0.908 55.345 56.287 -0.055 0.000 0.913 8 K CB 0.901 33.389 32.500 -0.020 0.000 1.322 8 K HN 0.769 nan 8.250 nan 0.000 0.514 9 K N -1.706 118.649 120.400 -0.074 0.000 2.548 9 K HA 0.506 4.826 4.320 0.000 0.000 0.282 9 K C -0.275 176.298 176.600 -0.045 0.000 1.006 9 K CA -1.246 54.998 56.287 -0.073 0.000 0.892 9 K CB 1.086 33.535 32.500 -0.084 0.000 1.499 9 K HN 0.557 nan 8.250 nan 0.000 0.433 10 G N 2.147 110.924 108.800 -0.039 0.000 2.641 10 G HA2 0.109 4.069 3.960 0.000 0.000 0.293 10 G HA3 0.109 4.069 3.960 0.000 0.000 0.293 10 G C -0.442 174.444 174.900 -0.024 0.000 0.541 10 G CA 1.530 46.613 45.100 -0.029 0.000 1.196 10 G HN 0.901 nan 8.290 nan 0.000 0.237 11 D N -0.557 119.830 120.400 -0.020 0.000 2.918 11 D HA 0.222 4.862 4.640 0.000 0.000 0.342 11 D C -0.625 175.669 176.300 -0.011 0.000 1.403 11 D CA -0.617 53.374 54.000 -0.015 0.000 0.776 11 D CB -0.103 40.687 40.800 -0.017 0.000 1.365 11 D HN 0.093 nan 8.370 nan 0.000 0.468 12 T N 0.108 114.658 114.554 -0.006 0.000 2.799 12 T HA 0.649 4.999 4.350 0.000 0.000 0.286 12 T C -0.505 174.196 174.700 0.001 0.000 0.973 12 T CA -0.399 61.700 62.100 -0.002 0.000 1.035 12 T CB 1.024 69.893 68.868 0.001 0.000 0.932 12 T HN 0.369 nan 8.240 nan 0.000 0.469 13 V N 3.995 123.911 119.914 0.004 0.000 2.876 13 V HA 0.633 4.753 4.120 0.000 0.000 0.312 13 V C -0.496 175.607 176.094 0.015 0.000 1.085 13 V CA -0.989 61.315 62.300 0.007 0.000 0.945 13 V CB 2.252 34.076 31.823 0.002 0.000 1.017 13 V HN 0.799 nan 8.190 nan 0.000 0.428 14 L N 3.723 124.958 121.223 0.020 0.000 2.322 14 L HA 0.878 5.218 4.340 0.000 0.000 0.269 14 L C -0.746 176.144 176.870 0.034 0.000 1.012 14 L CA -0.276 54.580 54.840 0.028 0.000 0.815 14 L CB 2.114 44.188 42.059 0.026 0.000 1.295 14 L HN 0.437 nan 8.230 nan 0.000 0.438 15 V N 2.054 121.995 119.914 0.045 0.000 3.234 15 V HA 0.822 4.942 4.120 0.000 0.000 0.317 15 V C 0.478 176.605 176.094 0.056 0.000 1.081 15 V CA 0.127 62.461 62.300 0.056 0.000 1.037 15 V CB 1.415 33.287 31.823 0.081 0.000 1.148 15 V HN 0.950 nan 8.190 nan 0.000 0.453 16 A N 0.492 123.348 122.820 0.061 0.000 2.716 16 A HA 0.435 4.755 4.320 0.000 0.000 0.197 16 A C 0.397 178.015 177.584 0.057 0.000 1.118 16 A CA 0.341 52.410 52.037 0.054 0.000 1.293 16 A CB -0.384 18.643 19.000 0.044 0.000 1.198 16 A HN 0.895 nan 8.150 nan 0.000 0.506 17 S N -0.513 115.230 115.700 0.071 0.000 2.477 17 S HA 0.779 5.249 4.470 0.000 0.000 0.261 17 S C 1.069 175.710 174.600 0.068 0.000 1.197 17 S CA 0.149 58.392 58.200 0.070 0.000 1.015 17 S CB 0.111 63.363 63.200 0.087 0.000 1.077 17 S HN 1.203 nan 8.310 nan 0.000 0.505 18 G N -0.720 108.123 108.800 0.072 0.000 2.714 18 G HA2 0.376 4.336 3.960 0.000 0.000 0.197 18 G HA3 0.376 4.336 3.960 0.000 0.000 0.197 18 G C 0.261 175.221 174.900 0.100 0.000 1.449 18 G CA -0.299 44.839 45.100 0.063 0.000 1.065 18 G HN 0.779 nan 8.290 nan 0.000 0.575 19 K N -1.372 119.071 120.400 0.071 0.000 4.362 19 K HA -0.329 3.991 4.320 0.000 0.000 0.360 19 K C 1.532 178.091 176.600 -0.068 0.000 0.683 19 K CA 2.712 59.013 56.287 0.023 0.000 1.248 19 K CB -1.129 31.492 32.500 0.203 0.000 0.915 19 K HN 0.391 nan 8.250 nan 0.000 0.740 20 Y N 1.977 122.285 120.300 0.013 0.000 2.706 20 Y HA 0.092 4.642 4.550 0.000 0.000 0.362 20 Y C 0.283 176.190 175.900 0.013 0.000 1.107 20 Y CA -0.087 58.020 58.100 0.013 0.000 1.477 20 Y CB -0.420 38.048 38.460 0.013 0.000 1.326 20 Y HN 0.112 nan 8.280 nan 0.000 0.499 21 K N 1.482 121.936 120.400 0.092 0.000 2.466 21 K HA 0.193 4.513 4.320 0.000 0.000 0.278 21 K C 0.703 177.335 176.600 0.053 0.000 1.048 21 K CA 0.944 57.269 56.287 0.064 0.000 1.088 21 K CB -0.317 32.203 32.500 0.033 0.000 0.884 21 K HN 0.560 nan 8.250 nan 0.000 0.478 22 G N 4.792 113.627 108.800 0.057 0.000 2.331 22 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 22 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 22 G C -0.843 174.085 174.900 0.047 0.000 0.879 22 G CA 0.271 45.398 45.100 0.044 0.000 1.287 22 G HN 0.696 nan 8.290 nan 0.000 0.383 23 R N 0.703 121.239 120.500 0.060 0.000 2.574 23 R HA 0.460 4.800 4.340 0.000 0.000 0.288 23 R C -0.151 176.179 176.300 0.050 0.000 1.004 23 R CA -1.092 55.045 56.100 0.061 0.000 0.895 23 R CB 2.253 32.614 30.300 0.101 0.000 1.191 23 R HN 0.191 nan 8.270 nan 0.000 0.444 24 V N 2.273 122.209 119.914 0.038 0.000 2.493 24 V HA 0.231 4.351 4.120 0.000 0.000 0.292 24 V C 0.700 176.814 176.094 0.032 0.000 1.016 24 V CA 0.624 62.942 62.300 0.029 0.000 1.097 24 V CB 0.899 32.735 31.823 0.022 0.000 0.947 24 V HN 0.946 nan 8.190 nan 0.000 0.479 25 G N 4.685 113.500 108.800 0.025 0.000 2.617 25 G HA2 0.520 4.480 3.960 0.000 0.000 0.306 25 G HA3 0.520 4.480 3.960 0.000 0.000 0.306 25 G C -0.771 174.134 174.900 0.008 0.000 1.360 25 G CA -0.598 44.513 45.100 0.019 0.000 0.983 25 G HN 0.583 nan 8.290 nan 0.000 0.496 26 K N 0.626 121.029 120.400 0.004 0.000 2.646 26 K HA 0.422 4.742 4.320 0.000 0.000 0.270 26 K C 0.562 177.158 176.600 -0.007 0.000 1.026 26 K CA -0.693 55.594 56.287 -0.000 0.000 1.043 26 K CB 0.904 33.405 32.500 0.000 0.000 1.383 26 K HN 0.204 nan 8.250 nan 0.000 0.513 27 V N 4.075 123.984 119.914 -0.009 0.000 2.969 27 V HA -0.175 3.945 4.120 0.000 0.000 0.276 27 V C 1.435 177.518 176.094 -0.017 0.000 0.993 27 V CA 0.920 63.212 62.300 -0.014 0.000 1.180 27 V CB -0.831 30.984 31.823 -0.013 0.000 0.804 27 V HN 0.711 nan 8.190 nan 0.000 0.445 28 K N 3.111 123.498 120.400 -0.021 0.000 2.365 28 K HA -0.039 4.281 4.320 0.000 0.000 0.197 28 K C 0.351 176.933 176.600 -0.030 0.000 1.042 28 K CA 0.520 56.791 56.287 -0.026 0.000 0.987 28 K CB -0.031 32.451 32.500 -0.029 0.000 0.779 28 K HN 0.752 nan 8.250 nan 0.000 0.484 29 E N 0.370 120.553 120.200 -0.028 0.000 2.554 29 E HA -0.111 4.239 4.350 0.000 0.000 0.186 29 E C -0.352 176.230 176.600 -0.030 0.000 1.411 29 E CA 0.462 56.846 56.400 -0.028 0.000 0.678 29 E CB -2.269 27.415 29.700 -0.026 0.000 1.130 29 E HN 0.140 nan 8.360 nan 0.000 0.393 30 V N 1.326 121.223 119.914 -0.029 0.000 3.681 30 V HA 0.001 4.121 4.120 0.000 0.000 0.298 30 V C 1.756 177.840 176.094 -0.016 0.000 1.097 30 V CA -0.274 62.013 62.300 -0.022 0.000 1.125 30 V CB 0.330 32.143 31.823 -0.017 0.000 1.140 30 V HN 0.464 nan 8.190 nan 0.000 0.476 31 L N 1.599 122.822 121.223 -0.001 0.000 2.415 31 L HA 0.260 4.600 4.340 0.000 0.000 0.194 31 L C -0.501 176.387 176.870 0.031 0.000 1.256 31 L CA 1.237 56.077 54.840 0.000 0.000 1.974 31 L CB -1.359 40.677 42.059 -0.038 0.000 1.753 31 L HN 0.680 nan 8.230 nan 0.000 0.948 32 P HA 0.125 nan 4.420 nan 0.000 0.279 32 P C 1.087 178.452 177.300 0.107 0.000 1.237 32 P CA 0.254 63.433 63.100 0.130 0.000 0.888 32 P CB 0.648 32.509 31.700 0.268 0.000 1.324 33 K N 0.859 121.305 120.400 0.077 0.000 2.189 33 K HA -0.185 4.135 4.320 0.000 0.000 0.207 33 K C 1.767 178.406 176.600 0.064 0.000 1.046 33 K CA 1.695 58.022 56.287 0.066 0.000 0.928 33 K CB -0.008 32.516 32.500 0.040 0.000 0.720 33 K HN 0.105 nan 8.250 nan 0.000 0.458 34 K N -1.491 118.941 120.400 0.053 0.000 2.202 34 K HA 0.012 4.332 4.320 0.000 0.000 0.201 34 K C -0.337 176.324 176.600 0.101 0.000 1.051 34 K CA 0.343 56.663 56.287 0.054 0.000 0.977 34 K CB 0.240 32.757 32.500 0.028 0.000 0.792 34 K HN 0.108 nan 8.250 nan 0.000 0.469 35 Y N -1.277 118.932 120.300 -0.152 0.000 3.289 35 Y HA -0.191 4.359 4.550 0.000 0.000 0.199 35 Y C -1.021 174.636 175.900 -0.405 0.000 2.007 35 Y CA -0.024 57.870 58.100 -0.344 0.000 1.490 35 Y CB -1.397 36.835 38.460 -0.380 0.000 1.678 35 Y HN 0.090 nan 8.280 nan 0.000 0.467 36 A N 0.060 122.707 122.820 -0.288 0.000 2.486 36 A HA 0.936 5.256 4.320 0.000 0.000 0.277 36 A C 0.434 177.898 177.584 -0.201 0.000 1.282 36 A CA -0.015 51.892 52.037 -0.217 0.000 0.784 36 A CB 1.077 20.022 19.000 -0.093 0.000 1.350 36 A HN 0.988 nan 8.150 nan 0.000 0.454 37 V N -4.205 115.632 119.914 -0.127 0.000 3.261 37 V HA 0.329 4.449 4.120 0.000 0.000 0.212 37 V C 1.280 177.332 176.094 -0.069 0.000 1.381 37 V CA 0.626 62.869 62.300 -0.095 0.000 1.322 37 V CB -0.327 31.442 31.823 -0.090 0.000 1.188 37 V HN 1.142 nan 8.190 nan 0.000 0.520 38 I N -1.448 119.078 120.570 -0.073 0.000 4.751 38 I HA -0.357 3.813 4.170 0.000 0.000 0.041 38 I C 1.759 177.831 176.117 -0.075 0.000 0.631 38 I CA 1.767 63.023 61.300 -0.072 0.000 0.678 38 I CB -1.887 36.079 38.000 -0.056 0.000 0.640 38 I HN 0.480 nan 8.210 nan 0.000 0.154 39 V N 0.367 120.248 119.914 -0.054 0.000 0.685 39 V HA -0.422 3.698 4.120 0.000 0.000 0.092 39 V C 1.171 177.243 176.094 -0.037 0.000 0.864 39 V CA 3.037 65.312 62.300 -0.041 0.000 3.115 39 V CB -1.016 30.782 31.823 -0.041 0.000 0.240 39 V HN 0.731 nan 8.190 nan 0.000 0.180 40 E N -0.157 120.016 120.200 -0.044 0.000 2.534 40 E HA 0.255 4.605 4.350 0.000 0.000 0.179 40 E C 0.511 177.073 176.600 -0.063 0.000 0.916 40 E CA 0.760 57.144 56.400 -0.027 0.000 1.354 40 E CB 0.374 30.087 29.700 0.021 0.000 1.321 40 E HN 0.910 nan 8.360 nan 0.000 0.663 41 G N 0.904 109.611 108.800 -0.156 0.000 2.525 41 G HA2 0.267 4.227 3.960 0.000 0.000 0.276 41 G HA3 0.267 4.227 3.960 0.000 0.000 0.276 41 G C 0.565 174.899 174.900 -0.944 0.000 1.388 41 G CA 0.089 44.878 45.100 -0.519 0.000 1.050 41 G HN 0.007 nan 8.290 nan 0.000 0.520 42 V N 0.244 119.169 119.914 -1.649 0.000 5.674 42 V HA -0.188 3.932 4.120 0.000 0.000 0.156 42 V C -0.269 175.557 176.094 -0.447 0.000 0.726 42 V CA 0.873 62.664 62.300 -0.848 0.000 0.518 42 V CB -1.723 29.891 31.823 -0.349 0.000 0.181 42 V HN 0.612 nan 8.190 nan 0.000 0.381 43 N N 3.085 121.586 118.700 -0.333 0.000 2.699 43 N HA 0.645 5.385 4.740 0.000 0.000 0.232 43 N C -0.180 175.347 175.510 0.029 0.000 1.027 43 N CA -0.241 52.766 53.050 -0.071 0.000 0.920 43 N CB 0.868 39.365 38.487 0.017 0.000 1.148 43 N HN 0.656 nan 8.380 nan 0.000 0.509 44 I N 0.035 120.606 120.570 0.001 0.000 3.217 44 I HA 0.611 4.781 4.170 0.000 0.000 0.308 44 I C -0.114 176.006 176.117 0.004 0.000 1.091 44 I CA -1.215 60.101 61.300 0.027 0.000 1.013 44 I CB 1.583 39.597 38.000 0.023 0.000 1.250 44 I HN -0.118 nan 8.210 nan 0.000 0.496 45 V N 1.452 121.373 119.914 0.011 0.000 3.012 45 V HA 0.319 4.439 4.120 0.000 0.000 0.307 45 V C -0.314 175.752 176.094 -0.047 0.000 1.166 45 V CA -0.681 61.592 62.300 -0.044 0.000 0.974 45 V CB 2.109 33.907 31.823 -0.042 0.000 1.040 45 V HN 0.796 nan 8.190 nan 0.000 0.428 46 K N 2.524 122.822 120.400 -0.169 0.000 4.224 46 K HA 0.551 4.871 4.320 0.000 0.000 0.207 46 K C -0.338 176.140 176.600 -0.203 0.000 1.175 46 K CA -0.522 55.700 56.287 -0.110 0.000 1.769 46 K CB 0.262 32.710 32.500 -0.087 0.000 2.478 46 K HN 0.488 nan 8.250 nan 0.000 0.507 47 K N 0.282 120.522 120.400 -0.267 0.000 3.446 47 K HA 0.329 4.649 4.320 0.000 0.000 0.168 47 K C -1.129 175.392 176.600 -0.132 0.000 1.108 47 K CA -0.288 55.908 56.287 -0.153 0.000 0.738 47 K CB 0.520 33.115 32.500 0.159 0.000 0.912 47 K HN 0.339 nan 8.250 nan 0.000 0.541 48 A N 1.628 124.284 122.820 -0.273 0.000 2.993 48 A HA 0.317 4.637 4.320 0.000 0.000 0.281 48 A C 1.045 178.596 177.584 -0.055 0.000 1.847 48 A CA -0.124 51.828 52.037 -0.141 0.000 1.470 48 A CB -0.758 18.145 19.000 -0.162 0.000 1.028 48 A HN 0.354 nan 8.150 nan 0.000 0.604 49 V N 0.720 120.616 119.914 -0.030 0.000 3.174 49 V HA 0.097 4.217 4.120 0.000 0.000 0.254 49 V C 1.311 177.375 176.094 -0.051 0.000 1.120 49 V CA 0.570 62.851 62.300 -0.030 0.000 1.114 49 V CB -1.450 30.364 31.823 -0.013 0.000 0.756 49 V HN 0.986 nan 8.190 nan 0.000 0.467 50 R N -0.565 119.910 120.500 -0.042 0.000 4.067 50 R HA -0.204 4.136 4.340 0.000 0.000 0.302 50 R C 0.920 177.200 176.300 -0.033 0.000 0.241 50 R CA 1.353 57.431 56.100 -0.037 0.000 1.020 50 R CB -1.547 28.733 30.300 -0.032 0.000 1.057 50 R HN 0.224 nan 8.270 nan 0.000 0.533 51 V N 0.088 119.982 119.914 -0.034 0.000 3.661 51 V HA 0.139 4.259 4.120 0.000 0.000 0.271 51 V C 0.075 176.143 176.094 -0.043 0.000 1.315 51 V CA 1.054 63.337 62.300 -0.029 0.000 1.072 51 V CB 0.661 32.475 31.823 -0.016 0.000 0.830 51 V HN 0.622 nan 8.190 nan 0.000 0.443 52 S N -0.389 115.267 115.700 -0.074 0.000 2.545 52 S HA 0.395 4.865 4.470 0.000 0.000 0.259 52 S C -2.955 171.528 174.600 -0.194 0.000 1.092 52 S CA -0.849 57.285 58.200 -0.109 0.000 1.054 52 S CB 1.678 64.819 63.200 -0.098 0.000 1.146 52 S HN 0.076 nan 8.310 nan 0.000 0.447 53 P HA 0.122 nan 4.420 nan 0.000 0.269 53 P C 0.182 177.297 177.300 -0.309 0.000 1.461 53 P CA -0.053 62.928 63.100 -0.200 0.000 0.809 53 P CB -0.246 31.392 31.700 -0.104 0.000 1.503 54 K N 1.193 121.325 120.400 -0.447 0.000 2.344 54 K HA -0.068 4.252 4.320 0.000 0.000 0.260 54 K C -0.105 175.937 176.600 -0.931 0.000 0.988 54 K CA -0.245 55.737 56.287 -0.508 0.000 0.909 54 K CB -0.183 32.087 32.500 -0.383 0.000 0.968 54 K HN 0.169 nan 8.250 nan 0.000 0.505 55 Y N -0.647 119.655 120.300 0.004 0.000 2.961 55 Y HA -0.249 4.301 4.550 0.000 0.000 0.184 55 Y C -2.132 173.772 175.900 0.007 0.000 1.515 55 Y CA -0.727 57.376 58.100 0.004 0.000 0.883 55 Y CB -2.680 35.782 38.460 0.003 0.000 1.412 55 Y HN 0.731 nan 8.280 nan 0.000 0.362 56 P HA -0.312 nan 4.420 nan 0.000 0.299 56 P C 1.029 178.294 177.300 -0.060 0.000 1.967 56 P CA 1.612 64.699 63.100 -0.022 0.000 1.762 56 P CB 0.445 32.162 31.700 0.028 0.000 0.245 57 Q N -0.476 119.308 119.800 -0.025 0.000 1.565 57 Q HA 0.138 4.478 4.340 0.000 0.000 0.499 57 Q C 1.102 177.099 176.000 -0.004 0.000 0.982 57 Q CA 1.317 57.109 55.803 -0.019 0.000 0.894 57 Q CB -0.896 27.854 28.738 0.020 0.000 0.939 57 Q HN 0.756 nan 8.270 nan 0.000 0.381 58 G N -1.669 107.152 108.800 0.036 0.000 2.494 58 G HA2 0.484 4.444 3.960 0.000 0.000 0.308 58 G HA3 0.484 4.444 3.960 0.000 0.000 0.308 58 G C -1.254 173.696 174.900 0.083 0.000 1.263 58 G CA -0.468 44.658 45.100 0.044 0.000 0.840 58 G HN 0.624 nan 8.290 nan 0.000 0.479 59 G N -1.770 107.077 108.800 0.079 0.000 3.262 59 G HA2 0.585 4.545 3.960 0.000 0.000 0.229 59 G HA3 0.585 4.545 3.960 0.000 0.000 0.229 59 G C -1.705 173.322 174.900 0.212 0.000 1.280 59 G CA -0.640 44.558 45.100 0.163 0.000 0.951 59 G HN 0.483 nan 8.290 nan 0.000 0.589 60 F N 0.805 120.764 119.950 0.015 0.000 2.584 60 F HA 0.494 5.021 4.527 0.000 0.000 0.328 60 F C 0.736 176.546 175.800 0.016 0.000 1.407 60 F CA -0.389 57.620 58.000 0.014 0.000 1.145 60 F CB 0.810 39.817 39.000 0.013 0.000 1.440 60 F HN 0.181 nan 8.300 nan 0.000 0.580 61 I N -1.528 119.081 120.570 0.065 0.000 4.338 61 I HA 0.106 4.276 4.170 0.000 0.000 0.315 61 I C 0.780 176.896 176.117 -0.002 0.000 1.262 61 I CA -0.077 61.251 61.300 0.047 0.000 1.298 61 I CB 0.194 38.220 38.000 0.044 0.000 1.257 61 I HN 0.106 nan 8.210 nan 0.000 0.444 62 E N 1.794 121.964 120.200 -0.049 0.000 3.675 62 E HA -0.218 4.132 4.350 0.000 0.000 0.252 62 E C -0.247 176.330 176.600 -0.037 0.000 1.502 62 E CA 1.309 57.667 56.400 -0.071 0.000 2.293 62 E CB -0.279 29.352 29.700 -0.115 0.000 2.078 62 E HN 0.286 nan 8.360 nan 0.000 0.461 63 K N -0.295 120.080 120.400 -0.042 0.000 2.430 63 K HA 0.439 4.759 4.320 0.000 0.000 0.268 63 K C 0.110 176.687 176.600 -0.038 0.000 1.043 63 K CA -0.951 55.316 56.287 -0.033 0.000 0.899 63 K CB 1.047 33.528 32.500 -0.032 0.000 1.472 63 K HN 0.266 nan 8.250 nan 0.000 0.451 64 E N 0.671 120.845 120.200 -0.042 0.000 4.479 64 E HA 0.221 4.571 4.350 0.000 0.000 0.582 64 E C -0.676 175.879 176.600 -0.075 0.000 0.647 64 E CA 0.913 57.276 56.400 -0.063 0.000 3.960 64 E CB 0.074 29.735 29.700 -0.065 0.000 2.109 64 E HN 0.597 nan 8.360 nan 0.000 0.296 65 A N -1.000 121.767 122.820 -0.089 0.000 1.853 65 A HA 0.286 4.606 4.320 0.000 0.000 0.260 65 A C -2.359 175.173 177.584 -0.087 0.000 0.973 65 A CA -0.720 51.269 52.037 -0.081 0.000 0.811 65 A CB -0.373 18.579 19.000 -0.080 0.000 0.795 65 A HN 0.248 nan 8.150 nan 0.000 0.331 66 P HA -0.251 nan 4.420 nan 0.000 0.228 66 P C 0.676 177.942 177.300 -0.057 0.000 0.798 66 P CA 2.322 65.392 63.100 -0.049 0.000 1.070 66 P CB -0.113 31.572 31.700 -0.025 0.000 0.714 67 L N -3.491 117.710 121.223 -0.037 0.000 2.619 67 L HA -0.175 4.165 4.340 0.000 0.000 0.533 67 L C 0.090 176.970 176.870 0.017 0.000 1.002 67 L CA 0.456 55.287 54.840 -0.015 0.000 1.266 67 L CB -1.310 40.714 42.059 -0.059 0.000 1.549 67 L HN 0.447 nan 8.230 nan 0.000 0.778 68 H N 6.052 125.117 119.070 -0.008 0.000 3.107 68 H HA 0.275 4.831 4.556 0.000 0.000 0.301 68 H C 0.924 176.256 175.328 0.007 0.000 0.981 68 H CA 0.605 56.670 56.048 0.028 0.000 1.443 68 H CB 0.919 30.714 29.762 0.056 0.000 1.479 68 H HN 0.863 nan 8.280 nan 0.000 0.564 69 A N 4.423 126.919 122.820 -0.539 0.000 2.855 69 A HA 0.008 4.328 4.320 0.000 0.000 0.246 69 A C 1.414 178.799 177.584 -0.330 0.000 1.871 69 A CA 1.157 52.827 52.037 -0.612 0.000 1.569 69 A CB -0.598 17.566 19.000 -1.393 0.000 0.836 69 A HN 0.708 nan 8.150 nan 0.000 0.625 70 S N -1.786 113.951 115.700 0.062 0.000 2.506 70 S HA 0.103 4.573 4.470 0.000 0.000 0.255 70 S C 1.082 175.794 174.600 0.186 0.000 0.976 70 S CA 0.247 58.585 58.200 0.231 0.000 1.493 70 S CB -0.157 63.351 63.200 0.513 0.000 1.241 70 S HN 0.526 nan 8.310 nan 0.000 0.655 71 K N 1.622 122.121 120.400 0.165 0.000 2.400 71 K HA 0.216 4.536 4.320 0.000 0.000 0.194 71 K C 0.586 177.226 176.600 0.067 0.000 1.033 71 K CA 0.773 57.123 56.287 0.104 0.000 1.021 71 K CB 0.807 33.366 32.500 0.098 0.000 0.808 71 K HN 0.471 nan 8.250 nan 0.000 0.505 72 V N -0.732 119.211 119.914 0.049 0.000 2.837 72 V HA 0.493 4.613 4.120 0.000 0.000 0.310 72 V C -0.389 175.725 176.094 0.032 0.000 1.059 72 V CA -1.016 61.302 62.300 0.029 0.000 1.004 72 V CB 1.475 33.300 31.823 0.003 0.000 1.045 72 V HN 0.040 nan 8.190 nan 0.000 0.465 73 R N 2.426 122.943 120.500 0.027 0.000 2.651 73 R HA 0.552 4.892 4.340 0.000 0.000 0.278 73 R C -2.963 173.348 176.300 0.019 0.000 1.010 73 R CA -1.741 54.375 56.100 0.028 0.000 0.896 73 R CB 2.673 32.992 30.300 0.032 0.000 1.211 73 R HN 0.589 nan 8.270 nan 0.000 0.456 74 P HA 0.239 nan 4.420 nan 0.000 0.274 74 P C -0.722 176.585 177.300 0.011 0.000 1.246 74 P CA -0.181 62.925 63.100 0.010 0.000 0.795 74 P CB 1.206 32.910 31.700 0.008 0.000 1.006 75 I N -0.315 120.259 120.570 0.008 0.000 2.918 75 I HA 0.409 4.579 4.170 0.000 0.000 0.301 75 I C -0.744 175.377 176.117 0.006 0.000 1.312 75 I CA -0.386 60.920 61.300 0.009 0.000 1.007 75 I CB 1.822 39.828 38.000 0.010 0.000 1.281 75 I HN 0.565 nan 8.210 nan 0.000 0.440 76 C N 3.826 123.130 119.300 0.007 0.000 3.230 76 C HA 0.302 4.762 4.460 0.000 0.000 0.359 76 C C -2.539 172.454 174.990 0.005 0.000 2.377 76 C CA -0.205 58.816 59.018 0.005 0.000 1.124 76 C CB 1.660 29.403 27.740 0.004 0.000 2.697 76 C HN 0.579 nan 8.230 nan 0.000 0.403 77 P HA 0.253 nan 4.420 nan 0.000 0.220 77 P C -0.049 177.254 177.300 0.005 0.000 1.000 77 P CA 2.720 65.822 63.100 0.004 0.000 1.063 77 P CB -0.675 31.027 31.700 0.003 0.000 1.023 78 A N 1.250 124.073 122.820 0.006 0.000 5.442 78 A HA 0.130 4.450 4.320 0.000 0.000 0.200 78 A C -0.043 177.546 177.584 0.008 0.000 2.566 78 A CA -0.045 51.996 52.037 0.007 0.000 0.696 78 A CB -1.403 17.601 19.000 0.007 0.000 0.678 78 A HN 0.751 nan 8.150 nan 0.000 0.302 79 C N -2.045 117.260 119.300 0.009 0.000 3.335 79 C HA 0.997 5.457 4.460 0.000 0.000 0.356 79 C C 1.667 176.665 174.990 0.013 0.000 1.570 79 C CA 0.394 59.419 59.018 0.011 0.000 1.271 79 C CB 0.478 28.225 27.740 0.012 0.000 1.873 79 C HN 3.196 nan 8.230 nan 0.000 0.439 80 G N 0.599 109.408 108.800 0.015 0.000 2.549 80 G HA2 0.093 4.053 3.960 0.000 0.000 0.338 80 G HA3 0.093 4.053 3.960 0.000 0.000 0.338 80 G C -0.172 174.738 174.900 0.017 0.000 1.342 80 G CA 1.365 46.475 45.100 0.018 0.000 0.935 80 G HN 2.280 nan 8.290 nan 0.000 0.534 81 K N -1.856 118.556 120.400 0.019 0.000 1.911 81 K HA -0.018 4.302 4.320 0.000 0.000 1.037 81 K C -2.838 173.774 176.600 0.021 0.000 0.953 81 K CA 0.194 56.492 56.287 0.018 0.000 0.921 81 K CB -0.606 31.902 32.500 0.015 0.000 3.484 81 K HN 0.561 nan 8.250 nan 0.000 0.103 82 P HA 0.017 nan 4.420 nan 0.000 0.270 82 P C -0.484 176.829 177.300 0.022 0.000 1.221 82 P CA -0.123 62.992 63.100 0.026 0.000 0.788 82 P CB 0.521 32.237 31.700 0.027 0.000 0.904 83 T N 1.090 115.658 114.554 0.023 0.000 2.944 83 T HA 0.593 4.943 4.350 0.000 0.000 0.284 83 T C 0.309 175.019 174.700 0.017 0.000 1.010 83 T CA -0.503 61.608 62.100 0.018 0.000 1.025 83 T CB 1.396 70.274 68.868 0.016 0.000 1.079 83 T HN 0.335 nan 8.240 nan 0.000 0.516 84 R N -0.578 119.930 120.500 0.013 0.000 3.519 84 R HA 0.817 5.157 4.340 0.000 0.000 0.258 84 R C -1.696 174.611 176.300 0.010 0.000 1.147 84 R CA -0.707 55.401 56.100 0.013 0.000 0.950 84 R CB 1.004 31.311 30.300 0.013 0.000 1.538 84 R HN 0.395 nan 8.270 nan 0.000 0.427 85 V N 0.417 120.338 119.914 0.011 0.000 3.048 85 V HA 0.537 4.657 4.120 0.000 0.000 0.303 85 V C -0.735 175.367 176.094 0.014 0.000 1.214 85 V CA -0.905 61.402 62.300 0.011 0.000 0.984 85 V CB 2.133 33.962 31.823 0.010 0.000 1.054 85 V HN 0.603 nan 8.190 nan 0.000 0.430 86 R N 1.334 121.843 120.500 0.016 0.000 3.151 86 R HA 0.599 4.939 4.340 0.000 0.000 0.231 86 R C 0.431 176.747 176.300 0.027 0.000 1.511 86 R CA -0.125 55.988 56.100 0.023 0.000 1.047 86 R CB 1.956 32.270 30.300 0.024 0.000 1.565 86 R HN 0.881 nan 8.270 nan 0.000 0.513 87 K N -0.399 120.026 120.400 0.041 0.000 2.424 87 K HA 0.258 4.578 4.320 0.000 0.000 0.200 87 K C 0.553 177.193 176.600 0.066 0.000 1.279 87 K CA -0.084 56.231 56.287 0.047 0.000 0.918 87 K CB 0.521 33.058 32.500 0.062 0.000 1.287 87 K HN 0.401 nan 8.250 nan 0.000 0.502 88 K N -1.013 119.440 120.400 0.089 0.000 3.612 88 K HA -0.241 4.080 4.320 0.000 0.000 0.274 88 K C -0.166 176.571 176.600 0.229 0.000 1.123 88 K CA 1.271 57.624 56.287 0.109 0.000 1.059 88 K CB -1.474 31.070 32.500 0.073 0.000 1.330 88 K HN 0.466 nan 8.250 nan 0.000 0.477 89 F N -2.080 117.869 119.950 -0.002 0.000 2.425 89 F HA -0.207 4.320 4.527 0.000 0.000 0.284 89 F C 0.263 176.062 175.800 -0.002 0.000 0.663 89 F CA 1.385 59.384 58.000 -0.001 0.000 1.761 89 F CB -1.251 37.748 39.000 -0.001 0.000 2.153 89 F HN 0.140 nan 8.300 nan 0.000 0.312 90 L N -4.943 116.284 121.223 0.006 0.000 1.492 90 L HA 0.498 4.838 4.340 0.000 0.000 0.135 90 L C 0.988 177.843 176.870 -0.025 0.000 1.363 90 L CA -0.130 54.690 54.840 -0.032 0.000 1.164 90 L CB -0.286 41.785 42.059 0.021 0.000 2.427 90 L HN -0.117 nan 8.230 nan 0.000 0.476 91 E N 0.088 120.288 120.200 0.001 0.000 4.442 91 E HA 0.447 4.797 4.350 0.000 0.000 0.185 91 E C -0.693 175.909 176.600 0.003 0.000 1.080 91 E CA -0.274 56.125 56.400 -0.002 0.000 0.993 91 E CB 0.529 30.230 29.700 0.002 0.000 1.905 91 E HN 0.251 nan 8.360 nan 0.000 0.416 92 N N -1.194 117.509 118.700 0.005 0.000 3.528 92 N HA 0.501 5.241 4.740 0.000 0.000 0.295 92 N C -1.149 174.365 175.510 0.006 0.000 1.444 92 N CA 0.570 53.623 53.050 0.005 0.000 0.717 92 N CB 1.550 40.036 38.487 -0.001 0.000 3.262 92 N HN 0.580 nan 8.380 nan 0.000 0.480 93 G N 0.094 108.895 108.800 0.001 0.000 2.570 93 G HA2 0.028 3.988 3.960 0.000 0.000 0.686 93 G HA3 0.028 3.988 3.960 0.000 0.000 0.686 93 G C -1.679 173.222 174.900 0.001 0.000 1.257 93 G CA -0.522 44.577 45.100 -0.000 0.000 0.846 93 G HN 0.581 nan 8.290 nan 0.000 0.627 94 K N 0.244 120.643 120.400 -0.002 0.000 2.095 94 K HA 0.835 5.155 4.320 0.000 0.000 0.252 94 K C -0.256 176.346 176.600 0.004 0.000 0.977 94 K CA -0.852 55.435 56.287 0.000 0.000 0.900 94 K CB 2.013 34.511 32.500 -0.004 0.000 1.060 94 K HN 0.521 nan 8.250 nan 0.000 0.449 95 K N 1.514 121.918 120.400 0.006 0.000 2.542 95 K HA 0.338 4.658 4.320 0.000 0.000 0.259 95 K C -0.611 175.994 176.600 0.009 0.000 0.932 95 K CA -0.683 55.608 56.287 0.007 0.000 0.820 95 K CB 1.804 34.310 32.500 0.009 0.000 1.345 95 K HN 0.608 nan 8.250 nan 0.000 0.432 96 I N 1.042 121.617 120.570 0.008 0.000 2.638 96 I HA 0.227 4.397 4.170 0.000 0.000 0.286 96 I C 0.552 176.675 176.117 0.010 0.000 1.088 96 I CA -0.668 60.638 61.300 0.009 0.000 1.397 96 I CB 0.287 38.292 38.000 0.009 0.000 1.414 96 I HN 0.562 nan 8.210 nan 0.000 0.566 97 R N 4.545 125.052 120.500 0.011 0.000 2.486 97 R HA 0.083 4.423 4.340 0.000 0.000 0.303 97 R C -0.092 176.213 176.300 0.009 0.000 0.958 97 R CA -0.300 55.806 56.100 0.010 0.000 1.077 97 R CB -0.219 30.088 30.300 0.011 0.000 0.921 97 R HN 0.520 nan 8.270 nan 0.000 0.406 98 V N 3.456 123.374 119.914 0.008 0.000 5.411 98 V HA -0.338 3.782 4.120 0.000 0.000 0.192 98 V C 1.219 177.317 176.094 0.006 0.000 0.723 98 V CA 1.589 63.893 62.300 0.006 0.000 0.577 98 V CB -1.857 29.969 31.823 0.006 0.000 0.223 98 V HN 1.054 nan 8.190 nan 0.000 0.455 99 C N 0.278 119.582 119.300 0.006 0.000 4.259 99 C HA 0.669 5.129 4.460 0.000 0.000 0.404 99 C C 1.570 176.563 174.990 0.005 0.000 1.673 99 C CA 0.810 59.832 59.018 0.006 0.000 2.002 99 C CB -0.416 27.328 27.740 0.007 0.000 3.094 99 C HN 2.121 nan 8.230 nan 0.000 0.681 100 A N 1.745 124.569 122.820 0.006 0.000 6.071 100 A HA -0.051 4.269 4.320 0.000 0.000 0.652 100 A C 0.589 178.176 177.584 0.005 0.000 1.912 100 A CA 1.979 54.019 52.037 0.006 0.000 2.167 100 A CB -1.323 17.681 19.000 0.005 0.000 1.405 100 A HN 1.937 nan 8.150 nan 0.000 0.732 101 K N -2.873 117.529 120.400 0.005 0.000 5.317 101 K HA 0.119 4.439 4.320 0.000 0.000 0.733 101 K C -0.387 176.215 176.600 0.003 0.000 1.375 101 K CA 1.125 57.414 56.287 0.004 0.000 1.538 101 K CB -1.976 30.526 32.500 0.003 0.000 2.164 101 K HN 2.719 nan 8.250 nan 0.000 0.332 102 C N 0.000 119.301 119.300 0.002 0.000 2.653 102 C HA 0.000 4.460 4.460 0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568