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 1v9b_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIIVYTTFPD WESAEKVVKT LLKERLIAXA NLREHRAFYW WEGKIEEDKE DATA SEQUENCE VGAILKTRED LWEELKERIK ELHPYDVPAI IRIDVDDVNE DYLKWLIEET DATA SEQUENCE KK 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 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.668 32.600 0.113 0.000 1.302 2 I N -0.938 119.659 120.570 0.046 0.000 3.074 2 I HA 0.792 5.011 4.170 0.082 0.000 0.310 2 I C -1.538 174.605 176.117 0.044 0.000 1.153 2 I CA -1.165 60.139 61.300 0.007 0.000 0.993 2 I CB 2.404 40.373 38.000 -0.051 0.000 1.237 2 I HN 0.645 nan 8.210 nan 0.000 0.443 3 I N 3.358 123.939 120.570 0.018 0.000 2.530 3 I HA 0.525 4.744 4.170 0.082 0.000 0.297 3 I C -0.492 175.664 176.117 0.065 0.000 1.011 3 I CA -0.851 60.486 61.300 0.063 0.000 1.107 3 I CB 2.052 40.081 38.000 0.049 0.000 1.285 3 I HN 0.368 nan 8.210 nan 0.000 0.436 4 V N 6.833 126.832 119.914 0.142 0.000 2.487 4 V HA 0.325 4.494 4.120 0.082 0.000 0.298 4 V C -1.038 175.203 176.094 0.244 0.000 1.028 4 V CA -0.766 61.649 62.300 0.191 0.000 0.860 4 V CB 2.119 34.106 31.823 0.274 0.000 0.991 4 V HN 0.545 nan 8.190 nan 0.000 0.427 5 Y N 3.582 123.931 120.300 0.082 0.000 2.352 5 Y HA 0.744 5.339 4.550 0.074 0.000 0.339 5 Y C 0.087 176.017 175.900 0.051 0.000 0.992 5 Y CA -0.044 58.095 58.100 0.065 0.000 1.100 5 Y CB 1.969 40.449 38.460 0.033 0.000 1.192 5 Y HN 0.693 nan 8.280 nan 0.000 0.458 6 T N 3.304 117.548 114.554 -0.516 0.000 2.816 6 T HA 0.652 5.051 4.350 0.082 0.000 0.299 6 T C -1.205 173.060 174.700 -0.725 0.000 1.230 6 T CA -0.271 61.517 62.100 -0.520 0.000 1.007 6 T CB 1.216 69.898 68.868 -0.310 0.000 1.289 6 T HN 0.810 nan 8.240 nan 0.000 0.508 7 T N 0.392 114.585 114.554 -0.603 0.000 2.907 7 T HA 0.834 5.233 4.350 0.082 0.000 0.292 7 T C -1.365 172.968 174.700 -0.612 0.000 1.043 7 T CA -0.610 61.225 62.100 -0.442 0.000 1.003 7 T CB 1.176 69.972 68.868 -0.119 0.000 1.084 7 T HN 0.372 nan 8.240 nan 0.000 0.483 8 F N 1.404 121.238 119.950 -0.194 0.000 2.577 8 F HA 0.539 5.112 4.527 0.076 0.000 0.318 8 F C -1.626 173.963 175.800 -0.351 0.000 1.065 8 F CA -2.488 55.268 58.000 -0.406 0.000 0.929 8 F CB 2.286 41.023 39.000 -0.439 0.000 1.237 8 F HN 0.343 nan 8.300 nan 0.000 0.468 9 P HA -0.032 nan 4.420 nan 0.000 0.223 9 P C -0.738 176.500 177.300 -0.104 0.000 1.151 9 P CA 1.306 64.355 63.100 -0.084 0.000 0.787 9 P CB 0.221 31.876 31.700 -0.075 0.000 0.788 10 D N -4.059 116.255 120.400 -0.144 0.000 2.665 10 D HA 0.114 4.803 4.640 0.082 0.000 0.287 10 D C 0.179 176.361 176.300 -0.196 0.000 1.266 10 D CA -0.833 53.086 54.000 -0.135 0.000 0.830 10 D CB -0.393 40.384 40.800 -0.039 0.000 1.356 10 D HN -0.222 nan 8.370 nan 0.000 0.437 11 W N 0.008 121.256 121.300 -0.088 0.000 2.388 11 W HA 0.044 4.730 4.660 0.043 0.000 0.294 11 W C 2.261 178.689 176.519 -0.152 0.000 1.212 11 W CA 1.232 58.511 57.345 -0.109 0.000 1.271 11 W CB 0.044 29.459 29.460 -0.075 0.000 1.126 11 W HN 0.671 nan 8.180 nan 0.000 0.535 12 E N 0.570 120.824 120.200 0.090 0.000 2.038 12 E HA -0.281 4.119 4.350 0.082 0.000 0.195 12 E C 2.302 178.828 176.600 -0.123 0.000 1.000 12 E CA 2.488 58.883 56.400 -0.009 0.000 0.803 12 E CB -0.346 29.345 29.700 -0.015 0.000 0.750 12 E HN 0.187 nan 8.360 nan 0.000 0.448 13 S N 0.390 115.978 115.700 -0.185 0.000 2.383 13 S HA -0.082 4.437 4.470 0.082 0.000 0.227 13 S C 2.220 176.449 174.600 -0.617 0.000 1.026 13 S CA 0.993 59.010 58.200 -0.305 0.000 0.981 13 S CB -0.370 62.675 63.200 -0.257 0.000 0.818 13 S HN 0.418 nan 8.310 nan 0.000 0.472 14 A N 2.241 124.616 122.820 -0.742 0.000 1.883 14 A HA -0.128 4.241 4.320 0.082 0.000 0.217 14 A C 2.203 179.354 177.584 -0.720 0.000 1.186 14 A CA 1.622 52.898 52.037 -1.268 0.000 0.624 14 A CB -0.778 17.786 19.000 -0.726 0.000 0.822 14 A HN 0.706 nan 8.150 nan 0.000 0.444 15 E N -0.330 119.681 120.200 -0.315 0.000 2.072 15 E HA -0.202 4.197 4.350 0.082 0.000 0.191 15 E C 2.126 178.621 176.600 -0.175 0.000 0.985 15 E CA 1.129 57.441 56.400 -0.147 0.000 0.801 15 E CB -0.220 29.471 29.700 -0.015 0.000 0.750 15 E HN 0.590 nan 8.360 nan 0.000 0.452 16 K N 1.788 122.068 120.400 -0.200 0.000 2.032 16 K HA -0.158 4.212 4.320 0.082 0.000 0.209 16 K C 2.079 178.575 176.600 -0.173 0.000 1.048 16 K CA 1.388 57.579 56.287 -0.159 0.000 0.927 16 K CB -0.393 32.018 32.500 -0.148 0.000 0.712 16 K HN 0.041 nan 8.250 nan 0.000 0.441 17 V N 2.146 121.896 119.914 -0.274 0.000 2.307 17 V HA -0.223 3.947 4.120 0.082 0.000 0.245 17 V C 2.646 178.664 176.094 -0.126 0.000 1.045 17 V CA 1.775 63.953 62.300 -0.202 0.000 1.024 17 V CB -0.534 31.140 31.823 -0.248 0.000 0.651 17 V HN 0.411 nan 8.190 nan 0.000 0.449 18 V N -1.479 118.332 119.914 -0.171 0.000 2.407 18 V HA -0.226 3.944 4.120 0.082 0.000 0.248 18 V C 2.246 178.322 176.094 -0.030 0.000 1.055 18 V CA 1.949 64.215 62.300 -0.057 0.000 1.049 18 V CB -0.913 30.885 31.823 -0.042 0.000 0.662 18 V HN 0.476 nan 8.190 nan 0.000 0.455 19 K N 0.422 120.792 120.400 -0.051 0.000 2.097 19 K HA -0.086 4.283 4.320 0.082 0.000 0.205 19 K C 2.322 178.907 176.600 -0.024 0.000 1.050 19 K CA 1.910 58.181 56.287 -0.027 0.000 0.938 19 K CB -0.510 31.970 32.500 -0.033 0.000 0.718 19 K HN 0.590 nan 8.250 nan 0.000 0.442 20 T N 2.141 116.673 114.554 -0.036 0.000 2.708 20 T HA -0.101 4.298 4.350 0.082 0.000 0.266 20 T C 1.868 176.560 174.700 -0.014 0.000 1.037 20 T CA 1.075 63.158 62.100 -0.027 0.000 1.146 20 T CB -0.222 68.626 68.868 -0.033 0.000 0.865 20 T HN 0.109 nan 8.240 nan 0.000 0.435 21 L N 0.260 121.480 121.223 -0.005 0.000 2.127 21 L HA -0.079 4.310 4.340 0.082 0.000 0.211 21 L C 2.437 179.309 176.870 0.004 0.000 1.089 21 L CA 0.648 55.493 54.840 0.009 0.000 0.757 21 L CB -0.549 41.531 42.059 0.034 0.000 0.899 21 L HN 0.200 nan 8.230 nan 0.000 0.434 22 L N -0.035 121.191 121.223 0.004 0.000 2.044 22 L HA -0.160 4.230 4.340 0.082 0.000 0.205 22 L C 2.506 179.369 176.870 -0.012 0.000 1.075 22 L CA 1.764 56.604 54.840 0.001 0.000 0.747 22 L CB -0.497 41.571 42.059 0.015 0.000 0.903 22 L HN 0.083 nan 8.230 nan 0.000 0.435 23 K N -0.480 119.913 120.400 -0.011 0.000 2.097 23 K HA -0.168 4.201 4.320 0.082 0.000 0.206 23 K C 1.625 178.214 176.600 -0.018 0.000 1.049 23 K CA 1.576 57.854 56.287 -0.014 0.000 0.933 23 K CB -0.120 32.372 32.500 -0.014 0.000 0.717 23 K HN 0.429 nan 8.250 nan 0.000 0.442 24 E N 0.616 120.806 120.200 -0.017 0.000 2.494 24 E HA -0.011 4.388 4.350 0.082 0.000 0.193 24 E C -0.423 176.164 176.600 -0.023 0.000 1.074 24 E CA -0.139 56.250 56.400 -0.018 0.000 0.867 24 E CB 0.241 29.933 29.700 -0.014 0.000 0.924 24 E HN 0.126 nan 8.360 nan 0.000 0.502 25 R N -0.821 119.661 120.500 -0.030 0.000 3.758 25 R HA -0.227 4.162 4.340 0.082 0.000 0.299 25 R C 0.669 176.947 176.300 -0.037 0.000 1.182 25 R CA 0.560 56.632 56.100 -0.046 0.000 0.809 25 R CB -2.764 27.504 30.300 -0.053 0.000 1.249 25 R HN 0.344 nan 8.270 nan 0.000 0.497 26 L N 0.160 121.373 121.223 -0.017 0.000 2.446 26 L HA 0.255 4.644 4.340 0.082 0.000 0.219 26 L C 1.422 178.302 176.870 0.016 0.000 1.116 26 L CA 0.774 55.615 54.840 0.002 0.000 0.844 26 L CB 0.053 42.119 42.059 0.012 0.000 0.970 26 L HN 0.286 nan 8.230 nan 0.000 0.457 27 I N -4.690 115.884 120.570 0.006 0.000 2.894 27 I HA 0.748 4.967 4.170 0.082 0.000 0.302 27 I C -0.297 175.799 176.117 -0.035 0.000 1.188 27 I CA -1.054 60.257 61.300 0.019 0.000 1.014 27 I CB 1.754 39.795 38.000 0.068 0.000 1.242 27 I HN -0.242 nan 8.210 nan 0.000 0.430 31 N N 0.695 119.494 118.700 0.165 0.000 2.448 31 N HA 0.595 5.384 4.740 0.082 0.000 0.279 31 N C -1.354 174.261 175.510 0.174 0.000 1.025 31 N CA -0.463 52.685 53.050 0.163 0.000 0.898 31 N CB 1.624 40.203 38.487 0.152 0.000 1.303 31 N HN 0.539 nan 8.380 nan 0.000 0.495 32 L N 3.116 124.453 121.223 0.190 0.000 2.329 32 L HA 0.653 5.042 4.340 0.082 0.000 0.279 32 L C -0.010 176.996 176.870 0.227 0.000 1.014 32 L CA -0.879 54.057 54.840 0.160 0.000 0.814 32 L CB 1.172 43.325 42.059 0.158 0.000 1.257 32 L HN 0.501 nan 8.230 nan 0.000 0.424 33 R N 1.831 122.394 120.500 0.105 0.000 2.629 33 R HA 0.434 4.824 4.340 0.082 0.000 0.266 33 R C -1.255 175.066 176.300 0.036 0.000 1.051 33 R CA -0.765 55.444 56.100 0.182 0.000 0.895 33 R CB 1.438 31.863 30.300 0.209 0.000 1.246 33 R HN 0.631 nan 8.270 nan 0.000 0.459 34 E N 3.005 123.260 120.200 0.092 0.000 2.392 34 E HA 0.220 4.620 4.350 0.082 0.000 0.259 34 E C -0.165 176.490 176.600 0.092 0.000 1.108 34 E CA -0.141 56.246 56.400 -0.021 0.000 0.916 34 E CB 0.615 30.381 29.700 0.110 0.000 0.989 34 E HN 0.705 nan 8.360 nan 0.000 0.432 35 H N -1.075 118.022 119.070 0.045 0.000 3.003 35 H HA 0.400 4.997 4.556 0.068 0.000 0.327 35 H C -1.073 174.289 175.328 0.056 0.000 1.353 35 H CA -1.176 54.918 56.048 0.076 0.000 1.142 35 H CB 1.008 30.832 29.762 0.103 0.000 1.864 35 H HN 0.372 nan 8.280 nan 0.000 0.529 36 R N 1.180 121.871 120.500 0.319 0.000 2.295 36 R HA 0.642 5.031 4.340 0.082 0.000 0.324 36 R C -0.683 175.755 176.300 0.230 0.000 0.968 36 R CA -0.642 55.558 56.100 0.166 0.000 0.837 36 R CB 1.927 32.316 30.300 0.149 0.000 1.133 36 R HN 0.633 nan 8.270 nan 0.000 0.450 37 A N 3.507 126.367 122.820 0.065 0.000 2.312 37 A HA 0.730 5.099 4.320 0.082 0.000 0.328 37 A C -0.996 176.483 177.584 -0.174 0.000 1.158 37 A CA -0.439 51.678 52.037 0.134 0.000 0.821 37 A CB 0.494 19.608 19.000 0.191 0.000 1.170 37 A HN 0.590 nan 8.150 nan 0.000 0.490 38 F N 1.745 121.824 119.950 0.216 0.000 2.536 38 F HA 0.590 5.159 4.527 0.070 0.000 0.322 38 F C -0.432 175.466 175.800 0.164 0.000 1.144 38 F CA -0.344 57.714 58.000 0.096 0.000 0.924 38 F CB 1.703 40.695 39.000 -0.014 0.000 1.181 38 F HN 0.656 nan 8.300 nan 0.000 0.438 39 Y N -0.837 119.479 120.300 0.026 0.000 2.670 39 Y HA 0.644 5.241 4.550 0.079 0.000 0.334 39 Y C -1.649 174.264 175.900 0.022 0.000 1.185 39 Y CA -2.798 55.322 58.100 0.034 0.000 1.053 39 Y CB 0.712 39.215 38.460 0.071 0.000 1.298 39 Y HN 0.503 nan 8.280 nan 0.000 0.459 40 W N 2.286 123.710 121.300 0.206 0.000 2.315 40 W HA 0.421 5.132 4.660 0.086 0.000 0.316 40 W C -0.841 175.862 176.519 0.307 0.000 1.211 40 W CA -0.210 57.218 57.345 0.138 0.000 1.201 40 W CB 1.056 30.584 29.460 0.113 0.000 1.184 40 W HN 0.592 nan 8.180 nan 0.000 0.544 41 W N 5.866 127.335 121.300 0.281 0.000 2.957 41 W HA 0.087 4.798 4.660 0.085 0.000 0.327 41 W C -0.590 176.018 176.519 0.148 0.000 1.039 41 W CA -0.719 56.736 57.345 0.184 0.000 1.257 41 W CB 1.236 30.767 29.460 0.119 0.000 1.238 41 W HN 0.412 nan 8.180 nan 0.000 0.406 42 E N 2.929 122.885 120.200 -0.406 0.000 2.210 42 E HA -0.205 4.195 4.350 0.082 0.000 0.201 42 E C 0.899 177.470 176.600 -0.050 0.000 1.339 42 E CA 1.903 58.117 56.400 -0.309 0.000 0.699 42 E CB -1.407 28.051 29.700 -0.403 0.000 1.126 42 E HN 1.031 nan 8.360 nan 0.000 0.355 43 G N -0.048 108.771 108.800 0.032 0.000 2.148 43 G HA2 -0.368 3.641 3.960 0.082 0.000 0.254 43 G HA3 -0.368 3.641 3.960 0.082 0.000 0.254 43 G C 0.194 175.293 174.900 0.331 0.000 0.981 43 G CA 0.912 46.084 45.100 0.119 0.000 0.670 43 G HN 0.478 nan 8.290 nan 0.000 0.528 44 K N -0.274 120.370 120.400 0.407 0.000 2.523 44 K HA 0.641 5.010 4.320 0.082 0.000 0.257 44 K C -0.534 176.070 176.600 0.007 0.000 0.932 44 K CA -1.227 55.198 56.287 0.229 0.000 0.812 44 K CB 1.225 33.788 32.500 0.105 0.000 1.326 44 K HN 0.062 nan 8.250 nan 0.000 0.433 45 I N 4.337 124.683 120.570 -0.374 0.000 2.308 45 I HA 0.115 4.335 4.170 0.082 0.000 0.293 45 I C 0.317 176.201 176.117 -0.390 0.000 1.078 45 I CA -0.365 60.569 61.300 -0.610 0.000 1.292 45 I CB 0.821 38.372 38.000 -0.748 0.000 1.423 45 I HN 0.442 nan 8.210 nan 0.000 0.493 46 E N 6.296 126.161 120.200 -0.558 0.000 2.318 46 E HA 0.284 4.683 4.350 0.082 0.000 0.265 46 E C -0.511 175.775 176.600 -0.522 0.000 1.069 46 E CA -0.337 55.711 56.400 -0.587 0.000 0.893 46 E CB 1.961 31.123 29.700 -0.897 0.000 1.076 46 E HN 0.507 nan 8.360 nan 0.000 0.414 47 E N 1.907 121.908 120.200 -0.332 0.000 2.241 47 E HA 0.238 4.638 4.350 0.082 0.000 0.263 47 E C -1.435 175.031 176.600 -0.223 0.000 0.882 47 E CA -0.438 55.728 56.400 -0.389 0.000 0.769 47 E CB 0.995 30.474 29.700 -0.368 0.000 1.185 47 E HN 0.285 nan 8.360 nan 0.000 0.415 48 D N 3.482 123.783 120.400 -0.165 0.000 2.753 48 D HA 0.224 4.914 4.640 0.082 0.000 0.224 48 D C -0.912 175.333 176.300 -0.092 0.000 1.213 48 D CA -0.660 53.300 54.000 -0.066 0.000 0.833 48 D CB 1.933 42.761 40.800 0.048 0.000 1.607 48 D HN 0.291 nan 8.370 nan 0.000 0.463 49 K N 1.397 121.750 120.400 -0.078 0.000 2.249 49 K HA 0.358 4.728 4.320 0.082 0.000 0.280 49 K C 0.044 176.556 176.600 -0.147 0.000 1.033 49 K CA -0.134 56.098 56.287 -0.092 0.000 0.946 49 K CB 1.465 33.934 32.500 -0.053 0.000 1.005 49 K HN 0.360 nan 8.250 nan 0.000 0.469 50 E N 0.769 120.787 120.200 -0.304 0.000 2.433 50 E HA 0.351 4.750 4.350 0.082 0.000 0.273 50 E C -1.314 174.924 176.600 -0.605 0.000 0.950 50 E CA -1.015 55.133 56.400 -0.420 0.000 0.796 50 E CB 2.346 31.780 29.700 -0.443 0.000 1.330 50 E HN 0.102 nan 8.360 nan 0.000 0.455 51 V N 1.486 121.091 119.914 -0.515 0.000 2.313 51 V HA 0.391 4.560 4.120 0.082 0.000 0.278 51 V C 0.244 176.173 176.094 -0.276 0.000 1.017 51 V CA -0.557 61.398 62.300 -0.575 0.000 0.823 51 V CB 1.137 32.447 31.823 -0.855 0.000 1.010 51 V HN 0.732 nan 8.190 nan 0.000 0.443 52 G N 3.685 112.409 108.800 -0.127 0.000 2.432 52 G HA2 0.598 4.608 3.960 0.082 0.000 0.257 52 G HA3 0.598 4.608 3.960 0.082 0.000 0.257 52 G C -0.226 174.733 174.900 0.099 0.000 1.238 52 G CA 0.120 45.299 45.100 0.132 0.000 0.838 52 G HN 1.087 nan 8.290 nan 0.000 0.547 53 A N 1.949 124.786 122.820 0.030 0.000 2.359 53 A HA 0.681 5.050 4.320 0.082 0.000 0.303 53 A C -0.475 177.235 177.584 0.210 0.000 1.066 53 A CA -0.585 51.547 52.037 0.158 0.000 0.730 53 A CB 1.023 20.205 19.000 0.304 0.000 1.211 53 A HN 0.635 nan 8.150 nan 0.000 0.439 54 I N 3.619 124.347 120.570 0.263 0.000 2.330 54 I HA 0.310 4.529 4.170 0.082 0.000 0.289 54 I C -0.690 175.553 176.117 0.210 0.000 1.001 54 I CA -0.213 61.251 61.300 0.274 0.000 1.193 54 I CB 1.176 39.314 38.000 0.230 0.000 1.345 54 I HN 0.503 nan 8.210 nan 0.000 0.461 55 L N 6.872 128.216 121.223 0.202 0.000 2.325 55 L HA 0.543 4.933 4.340 0.082 0.000 0.278 55 L C -0.352 176.623 176.870 0.174 0.000 1.023 55 L CA -0.874 54.075 54.840 0.182 0.000 0.811 55 L CB 1.333 43.500 42.059 0.180 0.000 1.249 55 L HN 0.485 nan 8.230 nan 0.000 0.431 56 K N 1.650 122.156 120.400 0.177 0.000 2.358 56 K HA 0.693 5.062 4.320 0.082 0.000 0.260 56 K C -0.543 176.144 176.600 0.145 0.000 0.956 56 K CA -0.440 55.959 56.287 0.187 0.000 0.834 56 K CB 2.343 35.007 32.500 0.273 0.000 1.102 56 K HN 0.587 nan 8.250 nan 0.000 0.431 57 T N 0.711 115.341 114.554 0.125 0.000 2.648 57 T HA 0.345 4.745 4.350 0.082 0.000 0.304 57 T C -1.259 173.489 174.700 0.079 0.000 1.312 57 T CA -0.831 61.320 62.100 0.084 0.000 1.023 57 T CB 0.993 69.918 68.868 0.096 0.000 1.612 57 T HN 0.512 nan 8.240 nan 0.000 0.487 58 R N 0.950 121.487 120.500 0.061 0.000 2.532 58 R HA 0.415 4.804 4.340 0.082 0.000 0.272 58 R C 1.118 177.469 176.300 0.086 0.000 1.032 58 R CA -0.478 55.656 56.100 0.057 0.000 1.089 58 R CB 0.624 30.943 30.300 0.032 0.000 1.098 58 R HN 0.713 nan 8.270 nan 0.000 0.526 59 E N 1.232 121.474 120.200 0.070 0.000 2.072 59 E HA -0.197 4.202 4.350 0.082 0.000 0.191 59 E C 1.056 177.732 176.600 0.126 0.000 0.985 59 E CA 1.427 57.875 56.400 0.080 0.000 0.801 59 E CB 0.021 29.744 29.700 0.039 0.000 0.750 59 E HN 0.651 nan 8.360 nan 0.000 0.452 60 D N 0.909 121.364 120.400 0.091 0.000 2.378 60 D HA -0.150 4.539 4.640 0.082 0.000 0.222 60 D C 1.540 177.899 176.300 0.097 0.000 0.980 60 D CA 0.654 54.706 54.000 0.088 0.000 0.907 60 D CB 0.031 40.862 40.800 0.052 0.000 0.899 60 D HN 0.268 nan 8.370 nan 0.000 0.527 61 L N -0.534 120.760 121.223 0.118 0.000 2.640 61 L HA 0.177 4.566 4.340 0.082 0.000 0.230 61 L C 2.091 179.056 176.870 0.159 0.000 1.123 61 L CA -0.555 54.346 54.840 0.102 0.000 0.900 61 L CB -0.135 41.968 42.059 0.073 0.000 1.146 61 L HN 0.159 nan 8.230 nan 0.000 0.484 62 W N 1.916 123.225 121.300 0.015 0.000 2.317 62 W HA -0.229 4.479 4.660 0.081 0.000 0.318 62 W C 1.839 178.369 176.519 0.018 0.000 1.227 62 W CA 1.486 58.843 57.345 0.020 0.000 1.269 62 W CB 0.209 29.682 29.460 0.021 0.000 1.155 62 W HN 0.169 nan 8.180 nan 0.000 0.484 63 E N 0.468 120.530 120.200 -0.229 0.000 2.077 63 E HA -0.272 4.127 4.350 0.082 0.000 0.193 63 E C 1.873 178.300 176.600 -0.289 0.000 0.989 63 E CA 1.871 58.038 56.400 -0.389 0.000 0.800 63 E CB -0.786 28.824 29.700 -0.150 0.000 0.746 63 E HN 0.571 nan 8.360 nan 0.000 0.452 64 E N 0.470 120.583 120.200 -0.145 0.000 2.047 64 E HA -0.174 4.226 4.350 0.082 0.000 0.191 64 E C 2.214 178.745 176.600 -0.114 0.000 0.987 64 E CA 0.669 57.008 56.400 -0.101 0.000 0.799 64 E CB -0.069 29.605 29.700 -0.045 0.000 0.752 64 E HN 0.075 nan 8.360 nan 0.000 0.449 65 L N 1.787 122.953 121.223 -0.095 0.000 2.012 65 L HA -0.191 4.198 4.340 0.082 0.000 0.210 65 L C 2.334 179.116 176.870 -0.148 0.000 1.073 65 L CA 2.099 56.904 54.840 -0.059 0.000 0.748 65 L CB -0.582 41.506 42.059 0.048 0.000 0.891 65 L HN 0.035 nan 8.230 nan 0.000 0.431 66 K N -0.873 119.297 120.400 -0.383 0.000 2.032 66 K HA -0.216 4.153 4.320 0.082 0.000 0.209 66 K C 1.973 178.412 176.600 -0.268 0.000 1.048 66 K CA 1.723 57.711 56.287 -0.498 0.000 0.927 66 K CB -0.087 31.790 32.500 -1.039 0.000 0.712 66 K HN 0.337 nan 8.250 nan 0.000 0.441 67 E N 0.504 120.562 120.200 -0.237 0.000 2.077 67 E HA -0.186 4.214 4.350 0.082 0.000 0.193 67 E C 2.079 178.632 176.600 -0.079 0.000 0.989 67 E CA 0.935 57.251 56.400 -0.139 0.000 0.800 67 E CB -0.217 29.410 29.700 -0.121 0.000 0.746 67 E HN 0.179 nan 8.360 nan 0.000 0.452 68 R N 1.155 121.613 120.500 -0.069 0.000 2.081 68 R HA -0.017 4.372 4.340 0.082 0.000 0.235 68 R C 2.301 178.602 176.300 0.001 0.000 1.131 68 R CA 0.981 57.064 56.100 -0.028 0.000 0.960 68 R CB -0.757 29.530 30.300 -0.022 0.000 0.856 68 R HN 0.190 nan 8.270 nan 0.000 0.436 69 I N 0.523 121.097 120.570 0.006 0.000 2.226 69 I HA -0.317 3.902 4.170 0.082 0.000 0.245 69 I C 2.088 178.256 176.117 0.085 0.000 1.100 69 I CA 1.590 62.932 61.300 0.071 0.000 1.374 69 I CB -0.303 37.743 38.000 0.077 0.000 1.057 69 I HN 0.188 nan 8.210 nan 0.000 0.413 70 K N 0.812 121.223 120.400 0.019 0.000 2.063 70 K HA -0.218 4.151 4.320 0.082 0.000 0.208 70 K C 1.948 178.573 176.600 0.043 0.000 1.048 70 K CA 1.685 57.983 56.287 0.020 0.000 0.928 70 K CB -0.212 32.274 32.500 -0.024 0.000 0.713 70 K HN 0.439 nan 8.250 nan 0.000 0.442 71 E N 0.614 120.828 120.200 0.023 0.000 2.150 71 E HA -0.149 4.250 4.350 0.082 0.000 0.193 71 E C 1.966 178.586 176.600 0.033 0.000 0.985 71 E CA 0.910 57.323 56.400 0.021 0.000 0.814 71 E CB -0.028 29.674 29.700 0.004 0.000 0.752 71 E HN 0.272 nan 8.360 nan 0.000 0.466 72 L N 0.023 121.274 121.223 0.047 0.000 2.354 72 L HA 0.047 4.436 4.340 0.082 0.000 0.212 72 L C 1.385 178.285 176.870 0.050 0.000 1.091 72 L CA -0.010 54.851 54.840 0.035 0.000 0.828 72 L CB -0.090 41.983 42.059 0.023 0.000 0.973 72 L HN 0.173 nan 8.230 nan 0.000 0.461 73 H N 2.660 121.749 119.070 0.032 0.000 2.964 73 H HA 0.017 4.622 4.556 0.081 0.000 0.328 73 H C -1.415 173.905 175.328 -0.014 0.000 1.030 73 H CA -1.051 55.012 56.048 0.025 0.000 1.445 73 H CB 1.469 31.221 29.762 -0.017 0.000 1.449 73 H HN -0.014 nan 8.280 nan 0.000 0.581 74 P HA -0.109 nan 4.420 nan 0.000 0.225 74 P C -0.166 177.229 177.300 0.159 0.000 1.156 74 P CA 0.793 63.898 63.100 0.009 0.000 0.787 74 P CB 0.277 31.886 31.700 -0.150 0.000 0.802 75 Y N 1.110 121.594 120.300 0.305 0.000 2.319 75 Y HA 0.090 4.687 4.550 0.079 0.000 0.328 75 Y C 1.702 177.598 175.900 -0.006 0.000 1.133 75 Y CA -0.945 57.181 58.100 0.043 0.000 1.265 75 Y CB 0.041 38.422 38.460 -0.133 0.000 1.218 75 Y HN -0.189 nan 8.280 nan 0.000 0.508 76 D N 1.364 121.851 120.400 0.146 0.000 2.183 76 D HA -0.034 4.655 4.640 0.082 0.000 0.203 76 D C -0.019 176.316 176.300 0.058 0.000 0.969 76 D CA 1.223 55.280 54.000 0.096 0.000 0.842 76 D CB 0.285 41.151 40.800 0.110 0.000 0.957 76 D HN 0.194 nan 8.370 nan 0.000 0.484 77 V N 3.207 123.135 119.914 0.022 0.000 2.383 77 V HA 0.219 4.388 4.120 0.082 0.000 0.261 77 V C -2.156 173.867 176.094 -0.119 0.000 0.987 77 V CA -1.192 61.102 62.300 -0.010 0.000 0.853 77 V CB 1.242 33.112 31.823 0.079 0.000 1.095 77 V HN -0.000 nan 8.190 nan 0.000 0.461 78 P HA 0.475 nan 4.420 nan 0.000 0.276 78 P C -0.434 176.709 177.300 -0.262 0.000 1.252 78 P CA -0.258 62.602 63.100 -0.400 0.000 0.802 78 P CB 1.668 32.770 31.700 -0.996 0.000 1.035 79 A N 2.223 124.890 122.820 -0.255 0.000 2.276 79 A HA 0.534 4.904 4.320 0.082 0.000 0.300 79 A C 0.135 177.654 177.584 -0.108 0.000 1.235 79 A CA -0.625 51.334 52.037 -0.130 0.000 0.867 79 A CB -0.472 18.464 19.000 -0.106 0.000 1.137 79 A HN 0.477 nan 8.150 nan 0.000 0.527 80 I N 4.593 125.168 120.570 0.008 0.000 2.623 80 I HA 0.262 4.481 4.170 0.082 0.000 0.275 80 I C -0.927 175.351 176.117 0.268 0.000 1.108 80 I CA 0.078 61.449 61.300 0.118 0.000 1.120 80 I CB 0.762 38.816 38.000 0.089 0.000 1.249 80 I HN 0.499 nan 8.210 nan 0.000 0.500 81 I N 5.194 125.896 120.570 0.219 0.000 2.321 81 I HA 0.392 4.612 4.170 0.082 0.000 0.291 81 I C 0.302 176.456 176.117 0.062 0.000 0.998 81 I CA -0.502 60.897 61.300 0.165 0.000 1.227 81 I CB 1.430 39.528 38.000 0.164 0.000 1.368 81 I HN 0.507 nan 8.210 nan 0.000 0.466 82 R N 7.454 127.845 120.500 -0.182 0.000 2.294 82 R HA 0.580 4.969 4.340 0.082 0.000 0.319 82 R C -1.364 174.765 176.300 -0.284 0.000 0.984 82 R CA -0.504 55.316 56.100 -0.467 0.000 0.861 82 R CB 0.956 30.440 30.300 -1.360 0.000 1.104 82 R HN 0.499 nan 8.270 nan 0.000 0.451 83 I N 4.238 124.696 120.570 -0.186 0.000 2.439 83 I HA 0.212 4.432 4.170 0.082 0.000 0.285 83 I C -0.741 175.308 176.117 -0.115 0.000 1.021 83 I CA -0.932 60.293 61.300 -0.126 0.000 1.091 83 I CB 1.548 39.505 38.000 -0.072 0.000 1.242 83 I HN 0.661 nan 8.210 nan 0.000 0.439 84 D N 4.858 125.187 120.400 -0.119 0.000 2.414 84 D HA 0.193 4.882 4.640 0.082 0.000 0.242 84 D C 0.077 176.349 176.300 -0.047 0.000 1.129 84 D CA 0.070 54.018 54.000 -0.086 0.000 0.885 84 D CB 1.476 42.225 40.800 -0.084 0.000 1.198 84 D HN 0.082 nan 8.370 nan 0.000 0.437 85 V N 3.083 122.984 119.914 -0.022 0.000 2.432 85 V HA 0.041 4.210 4.120 0.082 0.000 0.275 85 V C 1.125 177.216 176.094 -0.004 0.000 1.043 85 V CA -0.315 61.981 62.300 -0.006 0.000 0.925 85 V CB 1.472 33.307 31.823 0.020 0.000 0.985 85 V HN 0.490 nan 8.190 nan 0.000 0.466 86 D N 2.360 122.755 120.400 -0.008 0.000 2.149 86 D HA -0.007 4.683 4.640 0.082 0.000 0.201 86 D C 0.330 176.632 176.300 0.003 0.000 0.972 86 D CA 1.381 55.377 54.000 -0.006 0.000 0.835 86 D CB 0.525 41.319 40.800 -0.011 0.000 0.966 86 D HN 0.658 nan 8.370 nan 0.000 0.476 87 D N -1.032 119.372 120.400 0.007 0.000 2.648 87 D HA 0.364 5.053 4.640 0.082 0.000 0.244 87 D C -1.740 174.572 176.300 0.020 0.000 1.244 87 D CA -0.641 53.368 54.000 0.015 0.000 0.772 87 D CB 2.363 43.169 40.800 0.010 0.000 1.379 87 D HN -0.169 nan 8.370 nan 0.000 0.428 88 V N 1.450 121.387 119.914 0.037 0.000 3.204 88 V HA 0.510 4.679 4.120 0.082 0.000 0.298 88 V C -1.379 174.755 176.094 0.067 0.000 1.328 88 V CA -0.926 61.403 62.300 0.048 0.000 1.035 88 V CB 2.045 33.927 31.823 0.098 0.000 1.095 88 V HN 0.783 nan 8.190 nan 0.000 0.442 89 N N 2.964 121.706 118.700 0.070 0.000 2.483 89 N HA 0.144 4.934 4.740 0.082 0.000 0.264 89 N C 0.931 176.519 175.510 0.130 0.000 1.197 89 N CA 0.219 53.319 53.050 0.083 0.000 0.927 89 N CB 0.904 39.432 38.487 0.068 0.000 1.065 89 N HN 0.851 nan 8.380 nan 0.000 0.461 90 E N 1.785 122.042 120.200 0.095 0.000 2.114 90 E HA -0.356 4.043 4.350 0.082 0.000 0.199 90 E C 0.236 176.903 176.600 0.112 0.000 1.008 90 E CA 1.603 58.059 56.400 0.093 0.000 0.810 90 E CB -0.245 29.493 29.700 0.063 0.000 0.739 90 E HN 0.626 nan 8.360 nan 0.000 0.456 91 D N -0.136 120.334 120.400 0.115 0.000 2.178 91 D HA -0.124 4.566 4.640 0.082 0.000 0.202 91 D C 1.626 178.028 176.300 0.169 0.000 0.974 91 D CA 0.882 54.953 54.000 0.117 0.000 0.841 91 D CB -0.335 40.518 40.800 0.088 0.000 0.953 91 D HN 0.346 nan 8.370 nan 0.000 0.478 92 Y N 0.730 121.089 120.300 0.099 0.000 2.263 92 Y HA -0.078 4.522 4.550 0.083 0.000 0.292 92 Y C 2.030 178.069 175.900 0.231 0.000 1.130 92 Y CA 0.711 58.906 58.100 0.159 0.000 1.179 92 Y CB -0.149 38.371 38.460 0.099 0.000 0.998 92 Y HN -0.088 nan 8.280 nan 0.000 0.532 93 L N 1.211 122.590 121.223 0.260 0.000 2.083 93 L HA -0.161 4.229 4.340 0.082 0.000 0.209 93 L C 2.414 179.322 176.870 0.063 0.000 1.083 93 L CA 1.929 56.865 54.840 0.160 0.000 0.752 93 L CB -0.870 41.276 42.059 0.145 0.000 0.899 93 L HN 0.199 nan 8.230 nan 0.000 0.433 94 K N -1.453 118.995 120.400 0.080 0.000 2.057 94 K HA -0.270 4.099 4.320 0.082 0.000 0.207 94 K C 2.144 178.770 176.600 0.043 0.000 1.049 94 K CA 1.936 58.256 56.287 0.055 0.000 0.931 94 K CB -0.562 31.981 32.500 0.073 0.000 0.714 94 K HN 0.516 nan 8.250 nan 0.000 0.440 95 W N 1.781 122.996 121.300 -0.141 0.000 2.381 95 W HA -0.184 4.525 4.660 0.081 0.000 0.301 95 W C 1.807 178.198 176.519 -0.212 0.000 1.205 95 W CA 1.355 58.590 57.345 -0.183 0.000 1.285 95 W CB -0.423 28.884 29.460 -0.255 0.000 1.133 95 W HN 0.124 nan 8.180 nan 0.000 0.521 96 L N 0.517 121.552 121.223 -0.315 0.000 2.046 96 L HA -0.196 4.193 4.340 0.082 0.000 0.208 96 L C 2.333 178.997 176.870 -0.343 0.000 1.077 96 L CA 2.000 56.555 54.840 -0.474 0.000 0.747 96 L CB -0.541 41.402 42.059 -0.194 0.000 0.896 96 L HN 0.064 nan 8.230 nan 0.000 0.432 97 I N -0.374 120.082 120.570 -0.190 0.000 2.252 97 I HA -0.233 3.986 4.170 0.082 0.000 0.245 97 I C 2.542 178.558 176.117 -0.168 0.000 1.102 97 I CA 0.948 62.170 61.300 -0.131 0.000 1.385 97 I CB -0.431 37.533 38.000 -0.060 0.000 1.064 97 I HN 0.303 nan 8.210 nan 0.000 0.414 98 E N 0.783 120.865 120.200 -0.196 0.000 2.085 98 E HA -0.210 4.189 4.350 0.082 0.000 0.194 98 E C 1.940 178.384 176.600 -0.260 0.000 0.994 98 E CA 1.102 57.390 56.400 -0.187 0.000 0.801 98 E CB -0.227 29.383 29.700 -0.151 0.000 0.743 98 E HN 0.448 nan 8.360 nan 0.000 0.453 99 E N 0.636 120.560 120.200 -0.460 0.000 2.478 99 E HA -0.033 4.366 4.350 0.082 0.000 0.198 99 E C 0.834 177.253 176.600 -0.303 0.000 1.046 99 E CA 0.362 56.480 56.400 -0.470 0.000 0.870 99 E CB -0.006 29.169 29.700 -0.874 0.000 0.818 99 E HN 0.310 nan 8.360 nan 0.000 0.527 100 T N -2.075 112.335 114.554 -0.240 0.000 2.950 100 T HA 0.359 4.759 4.350 0.082 0.000 0.288 100 T C 0.171 174.814 174.700 -0.096 0.000 1.035 100 T CA -0.943 61.069 62.100 -0.147 0.000 1.028 100 T CB 1.831 70.627 68.868 -0.119 0.000 1.109 100 T HN -0.259 nan 8.240 nan 0.000 0.514 101 K N 2.748 123.110 120.400 -0.064 0.000 2.397 101 K HA -0.104 4.266 4.320 0.082 0.000 0.263 101 K C 0.523 177.099 176.600 -0.040 0.000 1.143 101 K CA 0.867 57.128 56.287 -0.044 0.000 1.207 101 K CB -0.308 32.176 32.500 -0.027 0.000 0.804 101 K HN 0.891 nan 8.250 nan 0.000 0.494 102 K N 0.000 120.376 120.400 -0.040 0.000 2.780 102 K HA 0.000 4.369 4.320 0.082 0.000 0.191 102 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 102 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543