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 1qb5_1_E DATA FIRST_RESID 1 DATA SEQUENCE GASQFFKDNc NRTTASLVEG VELTKYISDI NNNTDGMYVV SSTGGVWRIS DATA SEQUENCE RAKDYPDNVM TAEMRKIAMA AVLSGMRVNM cASPASSPNV IWAIELEAE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.882 174.900 -0.030 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 2 A N 0.341 123.152 122.820 -0.014 0.000 2.407 2 A HA 0.642 4.962 4.320 0.000 0.000 0.248 2 A C 1.188 178.806 177.584 0.057 0.000 1.082 2 A CA 0.626 52.659 52.037 -0.007 0.000 0.785 2 A CB -0.060 18.994 19.000 0.090 0.000 1.020 2 A HN 2.166 nan 8.150 nan 0.000 0.489 3 S N 1.178 116.926 115.700 0.081 0.000 2.589 3 S HA 0.145 4.615 4.470 0.000 0.000 0.265 3 S C 0.925 175.635 174.600 0.183 0.000 1.342 3 S CA 0.214 58.491 58.200 0.129 0.000 1.005 3 S CB 0.788 64.080 63.200 0.154 0.000 0.909 3 S HN 0.783 nan 8.310 nan 0.000 0.555 4 Q N 0.504 120.396 119.800 0.154 0.000 2.096 4 Q HA -0.109 4.232 4.340 0.000 0.000 0.204 4 Q C 1.582 177.691 176.000 0.181 0.000 0.982 4 Q CA 1.904 57.791 55.803 0.140 0.000 0.850 4 Q CB -0.696 28.108 28.738 0.110 0.000 0.901 4 Q HN 0.843 nan 8.270 nan 0.000 0.422 5 F N -0.446 119.551 119.950 0.077 0.000 2.126 5 F HA -0.189 4.339 4.527 0.000 0.000 0.299 5 F C 1.792 177.644 175.800 0.088 0.000 1.096 5 F CA 1.603 59.645 58.000 0.071 0.000 1.255 5 F CB -0.462 38.581 39.000 0.072 0.000 0.997 5 F HN 0.246 nan 8.300 nan 0.000 0.479 6 F N 0.954 120.937 119.950 0.055 0.000 2.163 6 F HA -0.056 4.471 4.527 0.000 0.000 0.297 6 F C 2.283 178.037 175.800 -0.076 0.000 1.094 6 F CA 1.628 59.609 58.000 -0.031 0.000 1.290 6 F CB -0.473 38.564 39.000 0.061 0.000 1.017 6 F HN -0.198 nan 8.300 nan 0.000 0.483 7 K N 0.130 120.613 120.400 0.138 0.000 2.009 7 K HA -0.202 4.118 4.320 0.000 0.000 0.210 7 K C 1.768 178.321 176.600 -0.079 0.000 1.049 7 K CA 1.843 58.157 56.287 0.045 0.000 0.929 7 K CB -0.425 32.125 32.500 0.083 0.000 0.714 7 K HN 0.196 nan 8.250 nan 0.000 0.440 8 D N 0.519 120.867 120.400 -0.087 0.000 2.123 8 D HA -0.141 4.499 4.640 0.000 0.000 0.196 8 D C 1.496 177.673 176.300 -0.204 0.000 0.992 8 D CA 1.274 55.202 54.000 -0.120 0.000 0.833 8 D CB -0.387 40.352 40.800 -0.101 0.000 0.954 8 D HN 0.302 nan 8.370 nan 0.000 0.455 9 N N -0.621 117.872 118.700 -0.345 0.000 2.216 9 N HA -0.094 4.646 4.740 0.000 0.000 0.183 9 N C 1.867 177.195 175.510 -0.304 0.000 1.017 9 N CA 0.572 53.390 53.050 -0.387 0.000 0.861 9 N CB -0.064 38.075 38.487 -0.579 0.000 0.986 9 N HN 0.137 nan 8.380 nan 0.000 0.428 10 c N 1.216 119.605 118.600 -0.350 0.000 2.450 10 c HA 0.062 4.633 4.570 0.000 0.000 0.279 10 c C 2.090 176.109 174.090 -0.118 0.000 1.335 10 c CA 0.588 56.770 56.329 -0.246 0.000 1.749 10 c CB -1.435 40.904 42.510 -0.284 0.000 1.963 10 c HN 0.432 nan 8.230 nan 0.000 0.501 11 N N -0.246 118.390 118.700 -0.108 0.000 2.520 11 N HA -0.034 4.706 4.740 0.000 0.000 0.185 11 N C 1.540 177.022 175.510 -0.047 0.000 1.068 11 N CA 0.485 53.499 53.050 -0.059 0.000 0.911 11 N CB -0.075 38.383 38.487 -0.049 0.000 0.961 11 N HN 0.587 nan 8.380 nan 0.000 0.446 12 R N 0.326 120.787 120.500 -0.064 0.000 2.317 12 R HA 0.033 4.373 4.340 0.000 0.000 0.208 12 R C 0.443 176.733 176.300 -0.018 0.000 0.914 12 R CA 0.355 56.427 56.100 -0.046 0.000 1.060 12 R CB 0.453 30.712 30.300 -0.069 0.000 1.015 12 R HN 0.185 nan 8.270 nan 0.000 0.498 13 T N -3.588 110.970 114.554 0.006 0.000 2.927 13 T HA 0.139 4.490 4.350 0.000 0.000 0.286 13 T C 1.271 176.025 174.700 0.089 0.000 1.040 13 T CA -0.653 61.492 62.100 0.075 0.000 1.010 13 T CB 1.766 70.731 68.868 0.163 0.000 1.177 13 T HN 0.030 nan 8.240 nan 0.000 0.546 14 T N -1.616 113.030 114.554 0.153 0.000 3.113 14 T HA 0.318 4.668 4.350 0.000 0.000 0.263 14 T C 1.024 175.750 174.700 0.042 0.000 1.143 14 T CA 0.126 62.290 62.100 0.106 0.000 1.090 14 T CB -0.597 68.358 68.868 0.145 0.000 0.922 14 T HN 0.967 nan 8.240 nan 0.000 0.521 15 A N 1.857 124.700 122.820 0.038 0.000 2.313 15 A HA 0.649 4.969 4.320 0.000 0.000 0.261 15 A C 0.651 178.196 177.584 -0.065 0.000 1.090 15 A CA -0.364 51.600 52.037 -0.123 0.000 0.807 15 A CB 0.492 19.387 19.000 -0.175 0.000 1.055 15 A HN 0.616 nan 8.150 nan 0.000 0.492 16 S N -0.159 115.496 115.700 -0.076 0.000 2.621 16 S HA 0.653 5.123 4.470 0.000 0.000 0.302 16 S C -0.739 173.861 174.600 0.000 0.000 1.093 16 S CA -0.623 57.564 58.200 -0.022 0.000 1.017 16 S CB 1.169 64.368 63.200 -0.002 0.000 1.077 16 S HN 1.114 nan 8.310 nan 0.000 0.517 17 L N 2.790 124.028 121.223 0.025 0.000 2.282 17 L HA 0.681 5.021 4.340 0.000 0.000 0.288 17 L C -1.217 175.694 176.870 0.068 0.000 1.033 17 L CA -0.328 54.549 54.840 0.061 0.000 0.807 17 L CB 1.293 43.394 42.059 0.070 0.000 1.209 17 L HN 0.653 nan 8.230 nan 0.000 0.423 18 V N 4.605 124.555 119.914 0.059 0.000 2.417 18 V HA 0.526 4.646 4.120 0.000 0.000 0.291 18 V C -0.218 175.870 176.094 -0.009 0.000 1.024 18 V CA -0.722 61.597 62.300 0.031 0.000 0.861 18 V CB 1.427 33.252 31.823 0.005 0.000 0.985 18 V HN 0.750 nan 8.190 nan 0.000 0.436 19 E N 2.262 122.462 120.200 0.001 0.000 2.227 19 E HA 0.604 4.954 4.350 0.000 0.000 0.268 19 E C 0.713 177.294 176.600 -0.033 0.000 0.907 19 E CA -0.228 56.157 56.400 -0.024 0.000 0.786 19 E CB 1.896 31.596 29.700 0.000 0.000 1.191 19 E HN 1.046 nan 8.360 nan 0.000 0.411 20 G N 1.208 109.974 108.800 -0.057 0.000 2.221 20 G HA2 -0.247 3.713 3.960 0.000 0.000 0.265 20 G HA3 -0.247 3.713 3.960 0.000 0.000 0.265 20 G C 0.102 174.978 174.900 -0.039 0.000 1.041 20 G CA 0.096 45.168 45.100 -0.046 0.000 0.807 20 G HN 0.319 nan 8.290 nan 0.000 0.502 21 V N 0.157 120.031 119.914 -0.068 0.000 2.508 21 V HA 0.424 4.544 4.120 0.000 0.000 0.281 21 V C 0.650 176.718 176.094 -0.043 0.000 1.041 21 V CA 0.024 62.291 62.300 -0.055 0.000 1.016 21 V CB 1.627 33.358 31.823 -0.153 0.000 0.984 21 V HN 0.480 nan 8.190 nan 0.000 0.478 22 E N 5.107 125.308 120.200 0.002 0.000 2.081 22 E HA 0.435 4.785 4.350 0.000 0.000 0.281 22 E C -0.921 175.701 176.600 0.036 0.000 0.986 22 E CA -0.234 56.171 56.400 0.008 0.000 0.796 22 E CB 0.710 30.420 29.700 0.016 0.000 1.085 22 E HN 0.587 nan 8.360 nan 0.000 0.398 23 L N 4.154 125.392 121.223 0.025 0.000 2.292 23 L HA 0.379 4.719 4.340 0.000 0.000 0.284 23 L C 1.072 177.980 176.870 0.065 0.000 1.065 23 L CA -0.178 54.701 54.840 0.066 0.000 0.806 23 L CB 1.382 43.476 42.059 0.058 0.000 1.175 23 L HN 0.768 nan 8.230 nan 0.000 0.431 24 T N -2.349 112.257 114.554 0.088 0.000 3.004 24 T HA 0.255 4.605 4.350 0.000 0.000 0.266 24 T C 0.378 175.133 174.700 0.091 0.000 0.986 24 T CA -0.319 61.825 62.100 0.072 0.000 0.902 24 T CB 0.403 69.306 68.868 0.060 0.000 1.118 24 T HN 0.345 nan 8.240 nan 0.000 0.522 25 K N 0.810 121.285 120.400 0.125 0.000 2.422 25 K HA 0.495 4.815 4.320 0.000 0.000 0.251 25 K C -2.227 174.511 176.600 0.231 0.000 0.933 25 K CA -0.691 55.683 56.287 0.145 0.000 0.798 25 K CB 2.645 35.208 32.500 0.105 0.000 1.238 25 K HN 0.192 nan 8.250 nan 0.000 0.428 26 Y N 2.116 122.459 120.300 0.072 0.000 2.346 26 Y HA 0.501 5.051 4.550 0.000 0.000 0.332 26 Y C -1.215 174.738 175.900 0.088 0.000 0.985 26 Y CA -0.976 57.173 58.100 0.082 0.000 1.112 26 Y CB 1.033 39.528 38.460 0.058 0.000 1.170 26 Y HN 0.540 nan 8.280 nan 0.000 0.447 27 I N 4.567 124.979 120.570 -0.263 0.000 2.498 27 I HA 0.406 4.576 4.170 0.000 0.000 0.290 27 I C -0.641 175.341 176.117 -0.226 0.000 1.032 27 I CA -0.736 60.482 61.300 -0.136 0.000 1.073 27 I CB 2.140 40.169 38.000 0.049 0.000 1.251 27 I HN 0.525 nan 8.210 nan 0.000 0.426 28 S N 4.492 120.107 115.700 -0.142 0.000 2.478 28 S HA 0.481 4.951 4.470 0.000 0.000 0.312 28 S C -1.376 173.226 174.600 0.003 0.000 1.094 28 S CA -0.484 57.661 58.200 -0.091 0.000 1.081 28 S CB 0.946 64.089 63.200 -0.094 0.000 1.007 28 S HN 0.625 nan 8.310 nan 0.000 0.475 29 D N 3.660 124.089 120.400 0.050 0.000 2.863 29 D HA 0.323 4.964 4.640 0.000 0.000 0.245 29 D C 0.477 176.810 176.300 0.055 0.000 1.211 29 D CA -0.574 53.468 54.000 0.069 0.000 0.888 29 D CB 1.322 42.198 40.800 0.128 0.000 1.483 29 D HN 0.618 nan 8.370 nan 0.000 0.533 30 I N 0.009 120.600 120.570 0.034 0.000 3.974 30 I HA 0.357 4.527 4.170 0.000 0.000 0.334 30 I C -0.044 176.089 176.117 0.027 0.000 1.437 30 I CA -0.630 60.687 61.300 0.028 0.000 1.113 30 I CB 0.027 38.038 38.000 0.018 0.000 1.063 30 I HN -0.031 nan 8.210 nan 0.000 0.400 31 N N 3.658 122.376 118.700 0.030 0.000 2.454 31 N HA -0.058 4.683 4.740 0.000 0.000 0.260 31 N C 0.907 176.434 175.510 0.030 0.000 1.218 31 N CA 0.674 53.738 53.050 0.024 0.000 0.904 31 N CB 0.826 39.324 38.487 0.017 0.000 1.065 31 N HN 0.568 nan 8.380 nan 0.000 0.462 32 N N 2.565 121.278 118.700 0.023 0.000 2.149 32 N HA -0.235 4.505 4.740 0.000 0.000 0.188 32 N C 0.894 176.421 175.510 0.028 0.000 1.019 32 N CA 1.374 54.439 53.050 0.024 0.000 0.857 32 N CB -0.110 38.387 38.487 0.017 0.000 0.997 32 N HN 0.540 nan 8.380 nan 0.000 0.426 33 N N -0.529 118.186 118.700 0.024 0.000 2.446 33 N HA -0.070 4.670 4.740 0.000 0.000 0.179 33 N C 0.556 176.088 175.510 0.036 0.000 1.054 33 N CA 1.464 54.528 53.050 0.024 0.000 0.905 33 N CB -0.329 38.165 38.487 0.011 0.000 0.973 33 N HN 0.565 nan 8.380 nan 0.000 0.448 34 T N -3.951 110.632 114.554 0.049 0.000 3.170 34 T HA 0.096 4.446 4.350 0.000 0.000 0.288 34 T C -0.103 174.700 174.700 0.171 0.000 0.992 34 T CA -0.615 61.533 62.100 0.080 0.000 0.909 34 T CB -0.143 68.732 68.868 0.011 0.000 1.133 34 T HN -0.004 nan 8.240 nan 0.000 0.530 35 D N 1.360 121.830 120.400 0.118 0.000 2.629 35 D HA 0.403 5.043 4.640 0.000 0.000 0.228 35 D C 0.680 177.044 176.300 0.106 0.000 1.127 35 D CA 2.290 56.348 54.000 0.098 0.000 0.855 35 D CB -0.233 40.597 40.800 0.050 0.000 1.180 35 D HN 0.758 nan 8.370 nan 0.000 0.484 36 G N 2.065 110.885 108.800 0.034 0.000 2.361 36 G HA2 0.305 4.265 3.960 0.000 0.000 0.305 36 G HA3 0.305 4.265 3.960 0.000 0.000 0.305 36 G C -1.468 173.229 174.900 -0.339 0.000 1.367 36 G CA -0.918 44.049 45.100 -0.223 0.000 0.951 36 G HN 0.360 nan 8.290 nan 0.000 0.615 37 M N 0.536 119.815 119.600 -0.534 0.000 2.205 37 M HA 0.599 5.079 4.480 0.000 0.000 0.344 37 M C -1.187 174.759 176.300 -0.590 0.000 1.085 37 M CA -0.724 54.325 55.300 -0.419 0.000 1.001 37 M CB 0.786 33.249 32.600 -0.227 0.000 1.626 37 M HN 0.546 nan 8.290 nan 0.000 0.442 38 Y N 1.143 121.391 120.300 -0.087 0.000 2.576 38 Y HA 0.779 5.329 4.550 0.000 0.000 0.346 38 Y C 0.137 176.069 175.900 0.053 0.000 1.018 38 Y CA -1.238 56.869 58.100 0.013 0.000 1.050 38 Y CB 1.738 40.201 38.460 0.005 0.000 1.280 38 Y HN 0.507 nan 8.280 nan 0.000 0.474 39 V N -0.859 119.260 119.914 0.341 0.000 2.914 39 V HA 0.939 5.059 4.120 0.000 0.000 0.314 39 V C -1.249 175.050 176.094 0.341 0.000 1.084 39 V CA -1.051 61.446 62.300 0.329 0.000 0.963 39 V CB 1.612 33.627 31.823 0.319 0.000 1.025 39 V HN 0.514 nan 8.190 nan 0.000 0.432 40 V N 2.422 122.497 119.914 0.269 0.000 2.656 40 V HA 0.716 4.836 4.120 0.000 0.000 0.307 40 V C 0.436 176.670 176.094 0.232 0.000 1.051 40 V CA 0.108 62.543 62.300 0.225 0.000 0.893 40 V CB 1.695 33.588 31.823 0.118 0.000 0.999 40 V HN 1.304 nan 8.190 nan 0.000 0.426 41 S N 2.218 118.087 115.700 0.281 0.000 2.713 41 S HA 0.275 4.746 4.470 0.000 0.000 0.277 41 S C 1.413 176.092 174.600 0.132 0.000 1.168 41 S CA 0.139 58.477 58.200 0.230 0.000 0.994 41 S CB 1.350 64.749 63.200 0.332 0.000 1.054 41 S HN 1.106 nan 8.310 nan 0.000 0.555 42 S N -0.312 115.448 115.700 0.101 0.000 2.442 42 S HA -0.118 4.352 4.470 0.000 0.000 0.236 42 S C 1.609 176.242 174.600 0.055 0.000 1.007 42 S CA 1.261 59.500 58.200 0.065 0.000 0.965 42 S CB -1.379 61.851 63.200 0.050 0.000 0.773 42 S HN 1.068 nan 8.310 nan 0.000 0.504 43 T N -3.041 111.554 114.554 0.068 0.000 3.086 43 T HA 0.505 4.855 4.350 0.000 0.000 0.250 43 T C 1.461 176.177 174.700 0.026 0.000 1.074 43 T CA 0.631 62.758 62.100 0.046 0.000 0.988 43 T CB -0.128 68.773 68.868 0.054 0.000 0.988 43 T HN 1.185 nan 8.240 nan 0.000 0.530 44 G N 0.480 109.300 108.800 0.034 0.000 2.141 44 G HA2 -0.052 3.908 3.960 0.000 0.000 0.242 44 G HA3 -0.052 3.908 3.960 0.000 0.000 0.242 44 G C 0.415 175.279 174.900 -0.059 0.000 0.982 44 G CA -0.243 44.855 45.100 -0.003 0.000 0.662 44 G HN 1.021 nan 8.290 nan 0.000 0.527 45 G N -0.923 107.835 108.800 -0.070 0.000 2.483 45 G HA2 0.614 4.574 3.960 0.000 0.000 0.248 45 G HA3 0.614 4.574 3.960 0.000 0.000 0.248 45 G C -0.074 174.592 174.900 -0.391 0.000 1.248 45 G CA 0.309 45.211 45.100 -0.329 0.000 0.838 45 G HN 1.034 nan 8.290 nan 0.000 0.566 46 V N 1.949 121.506 119.914 -0.596 0.000 2.628 46 V HA 0.607 4.727 4.120 0.000 0.000 0.306 46 V C -0.644 175.164 176.094 -0.477 0.000 1.045 46 V CA -0.815 61.298 62.300 -0.312 0.000 0.905 46 V CB 1.844 33.556 31.823 -0.186 0.000 0.997 46 V HN 0.759 nan 8.190 nan 0.000 0.436 47 W N 2.404 123.768 121.300 0.107 0.000 3.032 47 W HA 0.579 5.239 4.660 0.000 0.000 0.335 47 W C -0.229 176.389 176.519 0.166 0.000 1.154 47 W CA -0.890 56.517 57.345 0.102 0.000 1.204 47 W CB 2.499 31.994 29.460 0.058 0.000 1.416 47 W HN 0.441 nan 8.180 nan 0.000 0.521 48 R N 1.986 122.682 120.500 0.326 0.000 2.428 48 R HA 0.544 4.884 4.340 0.000 0.000 0.294 48 R C -0.356 175.988 176.300 0.072 0.000 1.000 48 R CA -0.425 55.730 56.100 0.092 0.000 0.960 48 R CB 0.883 31.193 30.300 0.016 0.000 1.076 48 R HN 0.477 nan 8.270 nan 0.000 0.475 49 I N 2.685 123.236 120.570 -0.033 0.000 2.395 49 I HA 0.099 4.269 4.170 0.000 0.000 0.289 49 I C 0.418 176.546 176.117 0.018 0.000 1.023 49 I CA -0.248 61.068 61.300 0.027 0.000 1.350 49 I CB 1.771 39.792 38.000 0.035 0.000 1.409 49 I HN 0.616 nan 8.210 nan 0.000 0.507 50 S N 5.755 121.505 115.700 0.084 0.000 2.568 50 S HA 0.217 4.687 4.470 0.000 0.000 0.282 50 S C 0.041 174.666 174.600 0.042 0.000 1.338 50 S CA -0.356 57.900 58.200 0.092 0.000 1.045 50 S CB 0.482 63.773 63.200 0.151 0.000 0.873 50 S HN 0.643 nan 8.310 nan 0.000 0.516 51 R N 0.037 120.554 120.500 0.027 0.000 2.888 51 R HA 0.887 5.228 4.340 0.000 0.000 0.266 51 R C -1.375 174.931 176.300 0.010 0.000 1.020 51 R CA -1.117 54.990 56.100 0.012 0.000 0.963 51 R CB 1.570 31.869 30.300 -0.002 0.000 1.197 51 R HN 0.605 nan 8.270 nan 0.000 0.481 52 A N 1.204 124.028 122.820 0.007 0.000 2.547 52 A HA 0.276 4.596 4.320 0.000 0.000 0.298 52 A C -0.634 176.956 177.584 0.010 0.000 1.062 52 A CA -0.867 51.171 52.037 0.002 0.000 0.748 52 A CB 1.432 20.425 19.000 -0.011 0.000 1.288 52 A HN 0.958 nan 8.150 nan 0.000 0.396 53 K N 0.768 121.176 120.400 0.014 0.000 2.323 53 K HA 0.194 4.514 4.320 0.000 0.000 0.197 53 K C 0.162 176.784 176.600 0.037 0.000 1.043 53 K CA 0.566 56.868 56.287 0.024 0.000 0.997 53 K CB 0.242 32.754 32.500 0.020 0.000 0.807 53 K HN 0.494 nan 8.250 nan 0.000 0.497 54 D N 0.323 120.744 120.400 0.034 0.000 2.253 54 D HA 0.060 4.700 4.640 0.000 0.000 0.249 54 D C -1.215 175.135 176.300 0.082 0.000 1.049 54 D CA -0.808 53.228 54.000 0.060 0.000 0.929 54 D CB 0.609 41.435 40.800 0.043 0.000 1.176 54 D HN 0.111 nan 8.370 nan 0.000 0.437 55 Y N 2.814 123.112 120.300 -0.004 0.000 2.411 55 Y HA 0.261 4.811 4.550 0.000 0.000 0.333 55 Y C -1.408 174.487 175.900 -0.008 0.000 1.186 55 Y CA -1.260 56.837 58.100 -0.004 0.000 1.381 55 Y CB 1.230 39.689 38.460 -0.002 0.000 1.273 55 Y HN 0.329 nan 8.280 nan 0.000 0.546 56 P HA 0.057 nan 4.420 nan 0.000 0.261 56 P C 0.034 177.097 177.300 -0.396 0.000 1.268 56 P CA 0.576 63.064 63.100 -1.021 0.000 0.833 56 P CB 0.530 31.617 31.700 -1.022 0.000 1.231 57 D N 0.805 121.084 120.400 -0.201 0.000 2.347 57 D HA -0.082 4.558 4.640 0.000 0.000 0.215 57 D C 1.571 177.834 176.300 -0.062 0.000 0.976 57 D CA 0.602 54.531 54.000 -0.118 0.000 0.884 57 D CB -0.348 40.398 40.800 -0.089 0.000 0.915 57 D HN 0.275 nan 8.370 nan 0.000 0.526 58 N N 0.127 118.804 118.700 -0.037 0.000 2.309 58 N HA -0.111 4.629 4.740 0.000 0.000 0.182 58 N C 1.639 177.155 175.510 0.011 0.000 1.018 58 N CA 0.548 53.602 53.050 0.007 0.000 0.876 58 N CB -0.657 37.855 38.487 0.042 0.000 0.972 58 N HN 0.060 nan 8.380 nan 0.000 0.434 59 V N 0.776 120.683 119.914 -0.012 0.000 2.283 59 V HA -0.119 4.001 4.120 0.000 0.000 0.243 59 V C 2.356 178.446 176.094 -0.007 0.000 1.039 59 V CA 1.555 63.855 62.300 0.000 0.000 1.016 59 V CB -0.528 31.285 31.823 -0.017 0.000 0.650 59 V HN 0.136 nan 8.190 nan 0.000 0.449 60 M N 0.854 120.435 119.600 -0.031 0.000 2.149 60 M HA -0.154 4.326 4.480 0.000 0.000 0.261 60 M C 2.274 178.582 176.300 0.013 0.000 1.064 60 M CA 2.451 57.745 55.300 -0.009 0.000 1.102 60 M CB -0.985 31.601 32.600 -0.022 0.000 1.369 60 M HN 0.634 nan 8.290 nan 0.000 0.408 61 T N -2.726 111.835 114.554 0.011 0.000 2.942 61 T HA 0.110 4.460 4.350 0.000 0.000 0.265 61 T C 1.946 176.667 174.700 0.036 0.000 1.062 61 T CA 0.911 63.029 62.100 0.029 0.000 1.139 61 T CB -0.707 68.176 68.868 0.025 0.000 0.883 61 T HN 0.308 nan 8.240 nan 0.000 0.468 62 A N 2.022 124.860 122.820 0.031 0.000 1.933 62 A HA -0.099 4.221 4.320 0.000 0.000 0.218 62 A C 2.436 180.040 177.584 0.035 0.000 1.175 62 A CA 1.351 53.410 52.037 0.037 0.000 0.628 62 A CB -0.484 18.537 19.000 0.035 0.000 0.814 62 A HN 0.433 nan 8.150 nan 0.000 0.444 63 E N -0.519 119.697 120.200 0.028 0.000 2.152 63 E HA -0.106 4.244 4.350 0.000 0.000 0.192 63 E C 1.992 178.607 176.600 0.024 0.000 0.983 63 E CA 0.877 57.291 56.400 0.022 0.000 0.818 63 E CB -0.386 29.326 29.700 0.020 0.000 0.758 63 E HN 0.721 nan 8.360 nan 0.000 0.467 64 M N 0.098 119.721 119.600 0.038 0.000 2.117 64 M HA -0.151 4.329 4.480 0.000 0.000 0.262 64 M C 2.257 178.590 176.300 0.054 0.000 1.065 64 M CA 1.423 56.752 55.300 0.047 0.000 1.114 64 M CB -0.116 32.522 32.600 0.065 0.000 1.361 64 M HN -0.025 nan 8.290 nan 0.000 0.408 65 R N -0.066 120.479 120.500 0.075 0.000 2.092 65 R HA -0.101 4.239 4.340 0.000 0.000 0.231 65 R C 2.130 178.437 176.300 0.011 0.000 1.119 65 R CA 1.112 57.286 56.100 0.124 0.000 0.970 65 R CB -0.249 30.148 30.300 0.162 0.000 0.864 65 R HN 0.391 nan 8.270 nan 0.000 0.440 66 K N 0.570 120.966 120.400 -0.007 0.000 2.057 66 K HA -0.078 4.242 4.320 0.000 0.000 0.206 66 K C 2.106 178.654 176.600 -0.085 0.000 1.050 66 K CA 1.155 57.412 56.287 -0.051 0.000 0.935 66 K CB -0.088 32.399 32.500 -0.022 0.000 0.715 66 K HN 0.154 nan 8.250 nan 0.000 0.439 67 I N 0.943 121.480 120.570 -0.056 0.000 2.226 67 I HA -0.274 3.896 4.170 0.000 0.000 0.245 67 I C 2.520 178.578 176.117 -0.097 0.000 1.100 67 I CA 1.022 62.282 61.300 -0.065 0.000 1.374 67 I CB -0.374 37.602 38.000 -0.040 0.000 1.057 67 I HN 0.143 nan 8.210 nan 0.000 0.413 68 A N 0.486 123.251 122.820 -0.091 0.000 1.883 68 A HA -0.285 4.035 4.320 0.000 0.000 0.217 68 A C 2.393 179.798 177.584 -0.299 0.000 1.186 68 A CA 2.045 54.019 52.037 -0.105 0.000 0.624 68 A CB -0.686 18.352 19.000 0.064 0.000 0.822 68 A HN 0.430 nan 8.150 nan 0.000 0.444 69 M N -0.484 118.770 119.600 -0.577 0.000 2.117 69 M HA -0.089 4.391 4.480 0.000 0.000 0.262 69 M C 2.263 178.388 176.300 -0.291 0.000 1.065 69 M CA 1.591 56.490 55.300 -0.667 0.000 1.114 69 M CB -0.231 31.943 32.600 -0.710 0.000 1.361 69 M HN 0.426 nan 8.290 nan 0.000 0.408 70 A N 0.279 122.980 122.820 -0.198 0.000 1.908 70 A HA -0.136 4.184 4.320 0.000 0.000 0.218 70 A C 2.284 179.809 177.584 -0.098 0.000 1.181 70 A CA 2.064 54.029 52.037 -0.120 0.000 0.627 70 A CB -1.237 17.709 19.000 -0.091 0.000 0.818 70 A HN 0.659 nan 8.150 nan 0.000 0.445 71 A N -0.758 122.000 122.820 -0.102 0.000 1.902 71 A HA 0.020 4.341 4.320 0.000 0.000 0.217 71 A C 2.234 179.785 177.584 -0.055 0.000 1.181 71 A CA 1.745 53.739 52.037 -0.073 0.000 0.623 71 A CB -0.886 18.072 19.000 -0.072 0.000 0.818 71 A HN 0.397 nan 8.150 nan 0.000 0.443 72 V N 0.021 119.896 119.914 -0.064 0.000 2.358 72 V HA -0.222 3.898 4.120 0.000 0.000 0.246 72 V C 2.516 178.594 176.094 -0.027 0.000 1.047 72 V CA 1.861 64.146 62.300 -0.026 0.000 1.035 72 V CB -0.648 31.170 31.823 -0.008 0.000 0.658 72 V HN 0.558 nan 8.190 nan 0.000 0.452 73 L N 0.487 121.679 121.223 -0.052 0.000 2.156 73 L HA -0.073 4.267 4.340 0.000 0.000 0.208 73 L C 2.274 179.127 176.870 -0.028 0.000 1.095 73 L CA 1.711 56.529 54.840 -0.037 0.000 0.770 73 L CB -0.353 41.676 42.059 -0.050 0.000 0.914 73 L HN 0.549 nan 8.230 nan 0.000 0.439 74 S N -2.106 113.574 115.700 -0.034 0.000 2.540 74 S HA 0.256 4.726 4.470 0.000 0.000 0.222 74 S C 1.483 176.069 174.600 -0.023 0.000 1.008 74 S CA 0.312 58.495 58.200 -0.028 0.000 0.939 74 S CB 1.026 64.206 63.200 -0.033 0.000 0.865 74 S HN 0.439 nan 8.310 nan 0.000 0.499 75 G N 1.600 110.387 108.800 -0.022 0.000 2.184 75 G HA2 -0.293 3.667 3.960 0.000 0.000 0.264 75 G HA3 -0.293 3.667 3.960 0.000 0.000 0.264 75 G C 0.080 174.966 174.900 -0.024 0.000 0.975 75 G CA 0.446 45.536 45.100 -0.017 0.000 0.642 75 G HN 0.521 nan 8.290 nan 0.000 0.536 76 M N 0.586 120.166 119.600 -0.033 0.000 2.245 76 M HA 0.337 4.817 4.480 0.000 0.000 0.344 76 M C 1.201 177.470 176.300 -0.051 0.000 1.170 76 M CA 0.325 55.600 55.300 -0.042 0.000 1.135 76 M CB 0.493 33.065 32.600 -0.047 0.000 1.574 76 M HN 0.245 nan 8.290 nan 0.000 0.452 77 R N 0.874 121.340 120.500 -0.057 0.000 2.553 77 R HA 0.690 5.030 4.340 0.000 0.000 0.263 77 R C -0.786 175.453 176.300 -0.102 0.000 1.066 77 R CA -0.667 55.391 56.100 -0.070 0.000 1.135 77 R CB 1.188 31.452 30.300 -0.060 0.000 1.148 77 R HN 0.619 nan 8.270 nan 0.000 0.558 78 V N -1.411 118.426 119.914 -0.128 0.000 2.962 78 V HA 0.559 4.679 4.120 0.000 0.000 0.313 78 V C -1.008 174.956 176.094 -0.216 0.000 1.099 78 V CA -1.143 61.049 62.300 -0.180 0.000 0.971 78 V CB 2.284 33.999 31.823 -0.179 0.000 1.028 78 V HN 0.768 nan 8.190 nan 0.000 0.430 79 N N 3.069 121.588 118.700 -0.302 0.000 2.399 79 N HA 0.814 5.554 4.740 0.000 0.000 0.295 79 N C -0.809 174.534 175.510 -0.279 0.000 1.048 79 N CA -0.633 52.226 53.050 -0.318 0.000 0.886 79 N CB 1.916 40.121 38.487 -0.470 0.000 1.185 79 N HN 0.727 nan 8.380 nan 0.000 0.487 80 M N 0.667 120.223 119.600 -0.072 0.000 2.591 80 M HA 0.417 4.898 4.480 0.000 0.000 0.306 80 M C -1.172 175.255 176.300 0.212 0.000 1.190 80 M CA -0.825 54.503 55.300 0.048 0.000 0.889 80 M CB 2.420 34.847 32.600 -0.288 0.000 1.728 80 M HN 0.505 nan 8.290 nan 0.000 0.458 81 c N 2.784 121.503 118.600 0.198 0.000 2.258 81 c HA 0.860 5.430 4.570 0.000 0.000 0.321 81 c C -0.163 173.901 174.090 -0.044 0.000 1.168 81 c CA -0.206 56.138 56.329 0.026 0.000 1.531 81 c CB -1.081 41.363 42.510 -0.110 0.000 2.095 81 c HN 0.821 nan 8.230 nan 0.000 0.449 82 A N 4.143 126.902 122.820 -0.103 0.000 2.350 82 A HA 0.769 5.089 4.320 0.000 0.000 0.324 82 A C -0.238 177.127 177.584 -0.365 0.000 1.118 82 A CA -0.268 51.660 52.037 -0.180 0.000 0.783 82 A CB 1.367 20.421 19.000 0.089 0.000 1.236 82 A HN 0.903 nan 8.150 nan 0.000 0.457 83 S N 2.613 117.898 115.700 -0.692 0.000 2.452 83 S HA 0.522 4.993 4.470 0.000 0.000 0.284 83 S C -1.786 172.617 174.600 -0.328 0.000 1.171 83 S CA -1.442 56.296 58.200 -0.771 0.000 1.064 83 S CB 0.778 63.078 63.200 -1.500 0.000 0.967 83 S HN 0.495 nan 8.310 nan 0.000 0.484 84 P HA 0.197 nan 4.420 nan 0.000 0.255 84 P C 0.299 177.556 177.300 -0.073 0.000 1.301 84 P CA 0.040 63.079 63.100 -0.102 0.000 0.817 84 P CB -0.103 31.556 31.700 -0.068 0.000 1.259 85 A N -0.603 122.175 122.820 -0.070 0.000 2.412 85 A HA 0.414 4.734 4.320 0.000 0.000 0.253 85 A C 0.202 177.788 177.584 0.004 0.000 1.334 85 A CA 0.124 52.153 52.037 -0.014 0.000 0.929 85 A CB -0.387 18.631 19.000 0.029 0.000 0.983 85 A HN 0.143 nan 8.150 nan 0.000 0.508 86 S N -1.504 114.187 115.700 -0.014 0.000 2.558 86 S HA 0.367 4.837 4.470 0.000 0.000 0.277 86 S C -0.754 173.836 174.600 -0.017 0.000 1.143 86 S CA -0.591 57.611 58.200 0.003 0.000 0.865 86 S CB 1.473 64.693 63.200 0.034 0.000 1.102 86 S HN 0.153 nan 8.310 nan 0.000 0.454 87 S N 2.972 118.665 115.700 -0.012 0.000 2.498 87 S HA 0.657 5.127 4.470 0.000 0.000 0.324 87 S C -2.210 172.385 174.600 -0.008 0.000 1.071 87 S CA -1.197 56.981 58.200 -0.036 0.000 1.113 87 S CB 0.056 63.228 63.200 -0.048 0.000 0.976 87 S HN 0.549 nan 8.310 nan 0.000 0.462 88 P HA 0.280 nan 4.420 nan 0.000 0.272 88 P C -0.546 176.735 177.300 -0.032 0.000 1.240 88 P CA -0.615 62.448 63.100 -0.061 0.000 0.791 88 P CB 0.349 32.034 31.700 -0.026 0.000 0.978 89 N N -0.531 118.103 118.700 -0.110 0.000 2.416 89 N HA 0.133 4.873 4.740 0.000 0.000 0.246 89 N C -0.369 175.205 175.510 0.107 0.000 1.260 89 N CA -0.101 52.935 53.050 -0.022 0.000 0.897 89 N CB 0.091 38.576 38.487 -0.002 0.000 1.110 89 N HN 0.116 nan 8.380 nan 0.000 0.439 90 V N 2.071 121.997 119.914 0.020 0.000 2.472 90 V HA 0.372 4.492 4.120 0.000 0.000 0.290 90 V C 0.727 176.793 176.094 -0.046 0.000 1.037 90 V CA -0.773 61.552 62.300 0.041 0.000 0.908 90 V CB 1.102 32.967 31.823 0.070 0.000 0.985 90 V HN 0.446 nan 8.190 nan 0.000 0.454 91 I N 3.961 124.583 120.570 0.087 0.000 2.379 91 I HA 0.111 4.282 4.170 0.000 0.000 0.290 91 I C 0.222 176.474 176.117 0.225 0.000 1.063 91 I CA 0.171 61.512 61.300 0.069 0.000 1.351 91 I CB 0.770 38.811 38.000 0.067 0.000 1.410 91 I HN 0.743 nan 8.210 nan 0.000 0.505 92 W N 5.266 126.584 121.300 0.031 0.000 2.907 92 W HA 0.436 5.096 4.660 0.000 0.000 0.271 92 W C 0.636 177.155 176.519 0.000 0.000 1.253 92 W CA -0.426 56.922 57.345 0.005 0.000 1.501 92 W CB 0.009 29.459 29.460 -0.017 0.000 1.047 92 W HN 0.440 nan 8.180 nan 0.000 0.610 93 A N 0.307 123.269 122.820 0.237 0.000 2.574 93 A HA 0.702 5.022 4.320 0.000 0.000 0.297 93 A C -1.661 176.124 177.584 0.336 0.000 1.062 93 A CA -0.491 51.680 52.037 0.223 0.000 0.686 93 A CB 1.611 20.656 19.000 0.076 0.000 1.285 93 A HN 0.024 nan 8.150 nan 0.000 0.403 94 I N 0.235 121.003 120.570 0.330 0.000 2.802 94 I HA 0.584 4.754 4.170 0.000 0.000 0.298 94 I C -1.021 175.096 176.117 -0.000 0.000 1.176 94 I CA -0.305 61.084 61.300 0.148 0.000 1.025 94 I CB 2.096 40.109 38.000 0.022 0.000 1.243 94 I HN 0.829 nan 8.210 nan 0.000 0.424 95 E N 6.548 126.531 120.200 -0.361 0.000 2.216 95 E HA 0.331 4.681 4.350 0.000 0.000 0.260 95 E C -1.821 174.610 176.600 -0.282 0.000 0.880 95 E CA -0.826 55.315 56.400 -0.431 0.000 0.765 95 E CB 1.896 31.018 29.700 -0.964 0.000 1.174 95 E HN 0.526 nan 8.360 nan 0.000 0.417 96 L N 5.000 126.125 121.223 -0.163 0.000 2.319 96 L HA 0.259 4.600 4.340 0.000 0.000 0.280 96 L C -0.651 176.147 176.870 -0.119 0.000 1.099 96 L CA 0.250 55.014 54.840 -0.126 0.000 0.828 96 L CB 0.761 42.769 42.059 -0.085 0.000 1.150 96 L HN 0.532 nan 8.230 nan 0.000 0.442 97 E N 4.072 124.205 120.200 -0.112 0.000 2.199 97 E HA 0.598 4.948 4.350 0.000 0.000 0.265 97 E C -0.259 176.302 176.600 -0.066 0.000 0.882 97 E CA -0.437 55.909 56.400 -0.090 0.000 0.759 97 E CB 1.597 31.238 29.700 -0.098 0.000 1.148 97 E HN 0.623 nan 8.360 nan 0.000 0.412 98 A N 3.890 126.679 122.820 -0.053 0.000 1.855 98 A HA -0.078 4.242 4.320 0.000 0.000 0.213 98 A C 1.047 178.609 177.584 -0.036 0.000 1.195 98 A CA 1.526 53.539 52.037 -0.041 0.000 0.610 98 A CB -0.260 18.719 19.000 -0.035 0.000 0.837 98 A HN 0.823 nan 8.150 nan 0.000 0.444 99 E N 0.000 120.179 120.200 -0.035 0.000 2.725 99 E HA 0.000 4.350 4.350 0.000 0.000 0.291 99 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 99 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440