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 1n4x_1_L DATA FIRST_RESID 0 DATA SEQUENCE MDILMTQTPL YLPVSLGDQA SIScRSSQTI VHNNGNTYLE WYLQKPGQSP DATA SEQUENCE QLLIYKVSNR FSGVPDRFSG SGSGTDFTLK ISRVEAEDLG IYYcFQGSHF DATA SEQUENCE PPTFGGGTKL EIA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.281 176.300 -0.032 0.000 1.140 0 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 0 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 1 D N 1.100 121.474 120.400 -0.044 0.000 3.165 1 D HA 0.460 5.097 4.640 -0.004 0.000 0.264 1 D C 0.321 176.608 176.300 -0.022 0.000 1.363 1 D CA 0.613 54.599 54.000 -0.025 0.000 1.166 1 D CB 0.590 41.378 40.800 -0.020 0.000 1.291 1 D HN 0.710 nan 8.370 nan 0.000 0.390 2 I N 2.797 123.348 120.570 -0.033 0.000 2.406 2 I HA 0.112 4.280 4.170 -0.004 0.000 0.293 2 I C -0.193 175.910 176.117 -0.023 0.000 1.101 2 I CA -0.526 60.761 61.300 -0.021 0.000 1.334 2 I CB 0.724 38.714 38.000 -0.016 0.000 1.421 2 I HN 0.194 nan 8.210 nan 0.000 0.513 3 L N 9.105 130.328 121.223 -0.001 0.000 2.410 3 L HA 0.244 4.581 4.340 -0.004 0.000 0.273 3 L C -0.223 176.658 176.870 0.018 0.000 1.152 3 L CA 0.688 55.536 54.840 0.013 0.000 0.855 3 L CB 0.423 42.497 42.059 0.024 0.000 1.129 3 L HN 0.445 nan 8.230 nan 0.000 0.463 4 M N 4.935 124.550 119.600 0.025 0.000 2.078 4 M HA 0.333 4.811 4.480 -0.004 0.000 0.320 4 M C -0.492 175.850 176.300 0.071 0.000 0.969 4 M CA -0.222 55.097 55.300 0.031 0.000 0.929 4 M CB 0.947 33.545 32.600 -0.003 0.000 1.504 4 M HN 0.550 nan 8.290 nan 0.000 0.419 5 T N 3.732 118.335 114.554 0.082 0.000 2.771 5 T HA 0.507 4.854 4.350 -0.004 0.000 0.281 5 T C 0.069 174.844 174.700 0.125 0.000 0.982 5 T CA -0.608 61.550 62.100 0.097 0.000 0.978 5 T CB 1.530 70.447 68.868 0.081 0.000 0.930 5 T HN 0.491 nan 8.240 nan 0.000 0.447 6 Q N 1.559 121.444 119.800 0.141 0.000 2.235 6 Q HA 0.649 4.986 4.340 -0.004 0.000 0.256 6 Q C -0.666 175.421 176.000 0.146 0.000 0.951 6 Q CA -0.851 55.060 55.803 0.180 0.000 0.890 6 Q CB 1.769 30.636 28.738 0.214 0.000 1.279 6 Q HN 0.507 nan 8.270 nan 0.000 0.444 7 T N 2.993 117.637 114.554 0.150 0.000 2.991 7 T HA 0.442 4.790 4.350 -0.004 0.000 0.303 7 T C -2.597 172.156 174.700 0.087 0.000 1.015 7 T CA -1.128 61.035 62.100 0.105 0.000 1.007 7 T CB 1.770 70.691 68.868 0.087 0.000 1.034 7 T HN 0.416 nan 8.240 nan 0.000 0.446 8 P HA 0.443 nan 4.420 nan 0.000 0.283 8 P C 0.211 177.569 177.300 0.097 0.000 1.278 8 P CA -0.671 62.471 63.100 0.071 0.000 0.834 8 P CB 1.276 33.002 31.700 0.044 0.000 1.150 9 L N -0.669 120.622 121.223 0.115 0.000 2.240 9 L HA 0.090 4.428 4.340 -0.004 0.000 0.211 9 L C 1.005 177.994 176.870 0.199 0.000 1.106 9 L CA 1.476 56.394 54.840 0.131 0.000 0.793 9 L CB -1.238 40.886 42.059 0.109 0.000 0.927 9 L HN 0.421 nan 8.230 nan 0.000 0.446 10 Y N -0.400 119.917 120.300 0.029 0.000 2.346 10 Y HA 0.559 5.107 4.550 -0.003 0.000 0.332 10 Y C -1.112 174.800 175.900 0.020 0.000 0.985 10 Y CA -2.123 55.993 58.100 0.026 0.000 1.112 10 Y CB 1.520 39.993 38.460 0.022 0.000 1.170 10 Y HN -0.168 nan 8.280 nan 0.000 0.447 11 L N 10.132 131.199 121.223 -0.260 0.000 2.445 11 L HA 0.549 4.887 4.340 -0.004 0.000 0.252 11 L C -2.671 173.934 176.870 -0.441 0.000 1.105 11 L CA -2.364 52.295 54.840 -0.302 0.000 0.943 11 L CB 0.853 42.833 42.059 -0.132 0.000 1.277 11 L HN 0.388 nan 8.230 nan 0.000 0.465 12 P HA 0.258 nan 4.420 nan 0.000 0.282 12 P C -0.677 176.489 177.300 -0.225 0.000 1.274 12 P CA 0.107 62.927 63.100 -0.467 0.000 0.770 12 P CB 1.483 32.885 31.700 -0.497 0.000 0.867 13 V N 0.876 120.705 119.914 -0.141 0.000 3.119 13 V HA 0.803 4.921 4.120 -0.004 0.000 0.311 13 V C -0.374 175.686 176.094 -0.057 0.000 1.259 13 V CA -1.026 61.218 62.300 -0.093 0.000 1.067 13 V CB 1.788 33.558 31.823 -0.089 0.000 1.123 13 V HN 0.422 nan 8.190 nan 0.000 0.463 14 S N 0.654 116.325 115.700 -0.048 0.000 2.536 14 S HA 0.706 5.174 4.470 -0.004 0.000 0.287 14 S C -0.512 174.069 174.600 -0.032 0.000 1.101 14 S CA -0.687 57.493 58.200 -0.032 0.000 0.950 14 S CB 1.445 64.628 63.200 -0.029 0.000 1.056 14 S HN 0.791 nan 8.310 nan 0.000 0.481 15 L N 2.176 123.386 121.223 -0.021 0.000 2.581 15 L HA 0.083 4.421 4.340 -0.004 0.000 0.299 15 L C 1.690 178.541 176.870 -0.032 0.000 1.261 15 L CA 1.226 56.053 54.840 -0.022 0.000 0.866 15 L CB -0.375 41.677 42.059 -0.012 0.000 1.113 15 L HN 1.140 nan 8.230 nan 0.000 0.514 16 G N 1.015 109.791 108.800 -0.040 0.000 2.377 16 G HA2 -0.316 3.641 3.960 -0.004 0.000 0.250 16 G HA3 -0.316 3.641 3.960 -0.004 0.000 0.250 16 G C 0.267 175.132 174.900 -0.057 0.000 1.039 16 G CA 0.393 45.465 45.100 -0.046 0.000 0.625 16 G HN 0.698 nan 8.290 nan 0.000 0.526 17 D N 1.221 121.586 120.400 -0.058 0.000 2.360 17 D HA 0.513 5.150 4.640 -0.004 0.000 0.242 17 D C 1.149 177.397 176.300 -0.086 0.000 1.184 17 D CA 0.198 54.159 54.000 -0.065 0.000 0.930 17 D CB 0.669 41.432 40.800 -0.061 0.000 1.161 17 D HN 0.654 nan 8.370 nan 0.000 0.447 18 Q N 0.437 120.184 119.800 -0.089 0.000 2.256 18 Q HA 0.648 4.985 4.340 -0.004 0.000 0.232 18 Q C -1.457 174.470 176.000 -0.122 0.000 0.965 18 Q CA -0.805 54.932 55.803 -0.111 0.000 0.908 18 Q CB 1.293 29.972 28.738 -0.098 0.000 1.209 18 Q HN 0.311 nan 8.270 nan 0.000 0.489 19 A N 1.019 123.748 122.820 -0.152 0.000 2.486 19 A HA 0.749 5.066 4.320 -0.004 0.000 0.300 19 A C -1.169 176.301 177.584 -0.189 0.000 1.048 19 A CA -0.705 51.231 52.037 -0.169 0.000 0.696 19 A CB 1.904 20.785 19.000 -0.198 0.000 1.278 19 A HN 0.650 nan 8.150 nan 0.000 0.405 20 S N 0.882 116.479 115.700 -0.171 0.000 2.571 20 S HA 0.697 5.165 4.470 -0.004 0.000 0.284 20 S C -0.935 173.567 174.600 -0.163 0.000 1.128 20 S CA -0.295 57.803 58.200 -0.170 0.000 0.970 20 S CB 1.032 64.165 63.200 -0.111 0.000 1.039 20 S HN 0.556 nan 8.310 nan 0.000 0.485 21 I N 2.051 122.492 120.570 -0.216 0.000 2.466 21 I HA 0.435 4.603 4.170 -0.004 0.000 0.289 21 I C -0.096 176.025 176.117 0.005 0.000 1.026 21 I CA -0.455 60.767 61.300 -0.130 0.000 1.078 21 I CB 2.099 39.965 38.000 -0.224 0.000 1.249 21 I HN 0.523 nan 8.210 nan 0.000 0.429 22 S N 5.030 120.823 115.700 0.154 0.000 2.565 22 S HA 0.592 5.060 4.470 -0.004 0.000 0.290 22 S C -0.963 173.873 174.600 0.393 0.000 1.150 22 S CA -0.381 57.972 58.200 0.255 0.000 1.058 22 S CB 1.437 64.725 63.200 0.146 0.000 1.032 22 S HN 0.770 nan 8.310 nan 0.000 0.510 23 c N 5.455 124.313 118.600 0.429 0.000 2.516 23 c HA 0.705 5.273 4.570 -0.004 0.000 0.338 23 c C -0.707 173.548 174.090 0.275 0.000 1.132 23 c CA -0.643 55.877 56.329 0.319 0.000 1.310 23 c CB 0.431 43.058 42.510 0.195 0.000 1.898 23 c HN 1.070 nan 8.230 nan 0.000 0.452 24 R N 4.089 124.701 120.500 0.187 0.000 2.437 24 R HA 0.668 5.006 4.340 -0.004 0.000 0.310 24 R C -0.142 176.238 176.300 0.133 0.000 0.955 24 R CA 0.037 56.235 56.100 0.163 0.000 0.851 24 R CB 1.575 31.940 30.300 0.109 0.000 1.161 24 R HN 0.910 nan 8.270 nan 0.000 0.446 25 S N 1.866 117.660 115.700 0.157 0.000 2.578 25 S HA 0.115 4.582 4.470 -0.004 0.000 0.283 25 S C 0.970 175.619 174.600 0.082 0.000 1.195 25 S CA -0.429 57.833 58.200 0.103 0.000 1.050 25 S CB 1.824 65.094 63.200 0.117 0.000 1.012 25 S HN 0.724 nan 8.310 nan 0.000 0.511 26 S N 1.255 116.987 115.700 0.053 0.000 2.515 26 S HA 0.078 4.545 4.470 -0.004 0.000 0.231 26 S C 0.429 175.054 174.600 0.041 0.000 0.987 26 S CA 0.077 58.302 58.200 0.042 0.000 0.936 26 S CB -0.529 62.688 63.200 0.027 0.000 0.766 26 S HN 0.819 nan 8.310 nan 0.000 0.528 27 Q N 0.409 120.243 119.800 0.057 0.000 2.565 27 Q HA 0.402 4.740 4.340 -0.004 0.000 0.294 27 Q C -1.022 175.042 176.000 0.106 0.000 1.005 27 Q CA -0.784 55.055 55.803 0.061 0.000 0.771 27 Q CB 1.815 30.574 28.738 0.036 0.000 1.486 27 Q HN 0.382 nan 8.270 nan 0.000 0.422 28 T N -1.353 113.270 114.554 0.115 0.000 2.856 28 T HA 0.448 4.796 4.350 -0.004 0.000 0.306 28 T C 0.608 175.439 174.700 0.218 0.000 1.062 28 T CA -0.386 61.808 62.100 0.156 0.000 1.083 28 T CB 0.063 69.009 68.868 0.128 0.000 0.984 28 T HN 0.579 nan 8.240 nan 0.000 0.542 29 I N -1.024 119.650 120.570 0.173 0.000 2.976 29 I HA 0.513 4.681 4.170 -0.004 0.000 0.328 29 I C -0.985 175.090 176.117 -0.070 0.000 1.396 29 I CA -1.097 60.225 61.300 0.037 0.000 0.869 29 I CB 0.533 38.492 38.000 -0.069 0.000 2.156 29 I HN 0.252 nan 8.210 nan 0.000 0.595 30 V N 2.000 121.912 119.914 -0.003 0.000 2.394 30 V HA 0.299 4.417 4.120 -0.004 0.000 0.282 30 V C 0.167 176.238 176.094 -0.038 0.000 1.031 30 V CA -0.361 61.931 62.300 -0.014 0.000 0.881 30 V CB 1.164 33.014 31.823 0.045 0.000 0.982 30 V HN 0.489 nan 8.190 nan 0.000 0.451 31 H N 4.167 123.166 119.070 -0.118 0.000 2.679 31 H HA 0.082 4.636 4.556 -0.004 0.000 0.369 31 H C 1.458 176.814 175.328 0.047 0.000 1.178 31 H CA 0.487 56.520 56.048 -0.024 0.000 1.419 31 H CB 0.806 30.681 29.762 0.188 0.000 1.458 31 H HN 0.784 nan 8.280 nan 0.000 0.605 32 N N 1.457 119.911 118.700 -0.411 0.000 2.430 32 N HA -0.226 4.512 4.740 -0.004 0.000 0.186 32 N C 0.497 175.949 175.510 -0.097 0.000 1.032 32 N CA 1.448 54.367 53.050 -0.217 0.000 0.893 32 N CB -0.274 38.054 38.487 -0.266 0.000 0.957 32 N HN 0.665 nan 8.380 nan 0.000 0.442 33 N N -1.060 117.629 118.700 -0.018 0.000 2.314 33 N HA 0.133 4.871 4.740 -0.004 0.000 0.200 33 N C 1.162 176.724 175.510 0.087 0.000 1.135 33 N CA 0.448 53.559 53.050 0.101 0.000 0.835 33 N CB -0.155 38.482 38.487 0.250 0.000 0.989 33 N HN 0.400 nan 8.380 nan 0.000 0.478 34 G N -0.191 108.643 108.800 0.056 0.000 2.205 34 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.261 34 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.261 34 G C -0.245 174.641 174.900 -0.022 0.000 0.980 34 G CA 0.008 45.121 45.100 0.022 0.000 0.632 34 G HN 0.492 nan 8.290 nan 0.000 0.533 35 N N 0.602 119.266 118.700 -0.060 0.000 2.509 35 N HA 0.501 5.239 4.740 -0.004 0.000 0.287 35 N C -0.496 174.761 175.510 -0.421 0.000 1.121 35 N CA 0.226 53.096 53.050 -0.300 0.000 0.977 35 N CB 1.219 39.377 38.487 -0.547 0.000 1.167 35 N HN 0.075 nan 8.380 nan 0.000 0.476 36 T N 2.482 116.790 114.554 -0.411 0.000 2.929 36 T HA 0.214 4.562 4.350 -0.004 0.000 0.331 36 T C -0.225 174.232 174.700 -0.404 0.000 1.120 36 T CA -0.307 61.614 62.100 -0.298 0.000 0.973 36 T CB -0.477 68.342 68.868 -0.081 0.000 1.036 36 T HN 0.235 nan 8.240 nan 0.000 0.502 37 Y N 3.566 123.785 120.300 -0.136 0.000 2.623 37 Y HA 0.250 4.798 4.550 -0.004 0.000 0.341 37 Y C 0.410 176.177 175.900 -0.222 0.000 1.292 37 Y CA -0.916 57.103 58.100 -0.135 0.000 1.840 37 Y CB -0.072 38.299 38.460 -0.147 0.000 1.865 37 Y HN 0.351 nan 8.280 nan 0.000 0.440 38 L N 3.151 124.263 121.223 -0.186 0.000 2.280 38 L HA 0.511 4.849 4.340 -0.004 0.000 0.287 38 L C -0.803 175.954 176.870 -0.189 0.000 1.023 38 L CA -0.427 54.193 54.840 -0.368 0.000 0.819 38 L CB 0.958 42.563 42.059 -0.756 0.000 1.212 38 L HN 0.399 nan 8.230 nan 0.000 0.420 39 E N 3.937 124.061 120.200 -0.127 0.000 2.299 39 E HA 0.533 4.881 4.350 -0.004 0.000 0.265 39 E C -1.687 174.749 176.600 -0.273 0.000 0.911 39 E CA -0.075 56.257 56.400 -0.114 0.000 0.789 39 E CB 1.621 31.249 29.700 -0.120 0.000 1.246 39 E HN 0.445 nan 8.360 nan 0.000 0.427 40 W N 1.167 122.383 121.300 -0.140 0.000 2.632 40 W HA 0.529 5.187 4.660 -0.004 0.000 0.328 40 W C -0.915 175.479 176.519 -0.208 0.000 1.044 40 W CA -0.398 56.950 57.345 0.005 0.000 1.225 40 W CB 1.026 30.539 29.460 0.088 0.000 1.396 40 W HN 0.424 nan 8.180 nan 0.000 0.499 41 Y N 2.632 123.161 120.300 0.382 0.000 2.536 41 Y HA 0.654 5.203 4.550 -0.003 0.000 0.347 41 Y C -0.619 175.382 175.900 0.169 0.000 1.000 41 Y CA -1.402 56.818 58.100 0.200 0.000 1.051 41 Y CB 1.762 40.308 38.460 0.143 0.000 1.259 41 Y HN 0.159 nan 8.280 nan 0.000 0.468 42 L N 2.715 124.005 121.223 0.111 0.000 2.385 42 L HA 0.524 4.861 4.340 -0.004 0.000 0.273 42 L C -1.079 175.748 176.870 -0.072 0.000 0.990 42 L CA -0.674 54.029 54.840 -0.229 0.000 0.821 42 L CB 1.991 43.779 42.059 -0.453 0.000 1.279 42 L HN 0.740 nan 8.230 nan 0.000 0.412 43 Q N 4.520 124.285 119.800 -0.059 0.000 2.413 43 Q HA 0.394 4.732 4.340 -0.004 0.000 0.258 43 Q C -1.008 174.970 176.000 -0.037 0.000 1.037 43 Q CA -0.599 55.209 55.803 0.009 0.000 0.764 43 Q CB 0.939 29.753 28.738 0.126 0.000 1.217 43 Q HN 0.674 nan 8.270 nan 0.000 0.490 44 K N 3.659 124.037 120.400 -0.037 0.000 2.219 44 K HA 0.274 4.592 4.320 -0.004 0.000 0.258 44 K C -2.397 174.203 176.600 0.001 0.000 1.008 44 K CA -1.642 54.633 56.287 -0.019 0.000 0.928 44 K CB 0.266 32.764 32.500 -0.004 0.000 0.983 44 K HN 0.432 nan 8.250 nan 0.000 0.484 45 P HA -0.065 nan 4.420 nan 0.000 0.263 45 P C 0.329 177.635 177.300 0.010 0.000 1.195 45 P CA 0.943 64.052 63.100 0.015 0.000 0.762 45 P CB 0.405 32.119 31.700 0.022 0.000 0.799 46 G N 1.562 110.366 108.800 0.005 0.000 2.148 46 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.254 46 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.254 46 G C 0.051 174.948 174.900 -0.005 0.000 0.981 46 G CA -0.122 44.978 45.100 0.000 0.000 0.670 46 G HN 0.569 nan 8.290 nan 0.000 0.528 47 Q N -0.575 119.221 119.800 -0.007 0.000 2.528 47 Q HA 0.680 5.018 4.340 -0.004 0.000 0.289 47 Q C 0.247 176.232 176.000 -0.025 0.000 1.091 47 Q CA -0.222 55.574 55.803 -0.013 0.000 0.797 47 Q CB 1.820 30.554 28.738 -0.007 0.000 1.466 47 Q HN 0.543 nan 8.270 nan 0.000 0.436 48 S N 0.019 115.697 115.700 -0.036 0.000 2.646 48 S HA 0.591 5.059 4.470 -0.004 0.000 0.276 48 S C -2.528 172.038 174.600 -0.057 0.000 1.222 48 S CA -1.310 56.852 58.200 -0.064 0.000 1.014 48 S CB 0.841 63.996 63.200 -0.076 0.000 0.991 48 S HN 0.275 nan 8.310 nan 0.000 0.533 49 P HA 0.149 nan 4.420 nan 0.000 0.267 49 P C -0.888 176.417 177.300 0.008 0.000 1.200 49 P CA -0.059 63.012 63.100 -0.048 0.000 0.772 49 P CB 0.153 31.730 31.700 -0.205 0.000 0.855 50 Q N 1.329 121.184 119.800 0.093 0.000 2.372 50 Q HA 0.573 4.911 4.340 -0.004 0.000 0.273 50 Q C -1.250 174.806 176.000 0.093 0.000 1.078 50 Q CA -1.316 54.530 55.803 0.072 0.000 0.806 50 Q CB 1.288 30.039 28.738 0.021 0.000 1.332 50 Q HN 0.153 nan 8.270 nan 0.000 0.435 51 L N 3.234 124.403 121.223 -0.091 0.000 2.410 51 L HA 0.151 4.489 4.340 -0.004 0.000 0.273 51 L C -0.499 176.225 176.870 -0.243 0.000 1.152 51 L CA 0.467 55.049 54.840 -0.431 0.000 0.855 51 L CB 0.336 41.930 42.059 -0.774 0.000 1.129 51 L HN 0.970 nan 8.230 nan 0.000 0.463 52 L N 5.002 126.114 121.223 -0.185 0.000 2.515 52 L HA 0.326 4.663 4.340 -0.004 0.000 0.202 52 L C -0.091 176.834 176.870 0.091 0.000 1.056 52 L CA -0.015 54.790 54.840 -0.059 0.000 0.847 52 L CB 0.223 42.179 42.059 -0.173 0.000 1.131 52 L HN 0.432 nan 8.230 nan 0.000 0.484 53 I N -0.198 120.438 120.570 0.110 0.000 2.582 53 I HA 0.302 4.470 4.170 -0.004 0.000 0.292 53 I C -1.156 175.076 176.117 0.192 0.000 1.066 53 I CA -0.631 60.790 61.300 0.201 0.000 1.053 53 I CB 1.881 40.051 38.000 0.284 0.000 1.241 53 I HN 0.005 nan 8.210 nan 0.000 0.421 54 Y N 3.630 123.966 120.300 0.060 0.000 2.576 54 Y HA 0.582 5.130 4.550 -0.004 0.000 0.346 54 Y C 0.212 176.151 175.900 0.065 0.000 1.018 54 Y CA -1.603 56.517 58.100 0.033 0.000 1.050 54 Y CB 1.195 39.678 38.460 0.039 0.000 1.280 54 Y HN 0.499 nan 8.280 nan 0.000 0.474 55 K N 1.930 122.372 120.400 0.071 0.000 3.096 55 K HA -0.206 4.111 4.320 -0.004 0.000 0.266 55 K C 0.562 177.109 176.600 -0.088 0.000 1.043 55 K CA 0.903 57.145 56.287 -0.075 0.000 0.758 55 K CB -2.051 30.364 32.500 -0.141 0.000 1.260 55 K HN 1.118 nan 8.250 nan 0.000 0.481 56 V N -2.917 116.982 119.914 -0.024 0.000 0.449 56 V HA -0.447 3.671 4.120 -0.004 0.000 0.092 56 V C 1.262 177.440 176.094 0.140 0.000 2.531 56 V CA 2.961 65.316 62.300 0.092 0.000 3.708 56 V CB -1.405 30.511 31.823 0.155 0.000 0.981 56 V HN 0.833 nan 8.190 nan 0.000 1.031 57 S N -1.529 114.185 115.700 0.023 0.000 2.817 57 S HA 0.309 4.777 4.470 -0.004 0.000 0.262 57 S C -0.099 174.461 174.600 -0.068 0.000 1.051 57 S CA 0.262 58.474 58.200 0.020 0.000 1.185 57 S CB 0.132 63.349 63.200 0.028 0.000 1.152 57 S HN 0.709 nan 8.310 nan 0.000 0.653 58 N N 2.772 121.325 118.700 -0.244 0.000 2.422 58 N HA 0.343 5.081 4.740 -0.004 0.000 0.264 58 N C -0.483 174.927 175.510 -0.166 0.000 1.063 58 N CA -0.393 52.433 53.050 -0.373 0.000 0.959 58 N CB 0.579 38.486 38.487 -0.967 0.000 1.087 58 N HN 0.263 nan 8.380 nan 0.000 0.483 59 R N 1.525 122.049 120.500 0.040 0.000 2.491 59 R HA 0.168 4.506 4.340 -0.004 0.000 0.283 59 R C -0.131 176.378 176.300 0.347 0.000 1.072 59 R CA -0.356 55.853 56.100 0.183 0.000 1.048 59 R CB 0.423 30.810 30.300 0.146 0.000 0.983 59 R HN 0.441 nan 8.270 nan 0.000 0.450 60 F N 0.823 120.906 119.950 0.221 0.000 2.399 60 F HA 0.085 4.609 4.527 -0.004 0.000 0.313 60 F C 0.436 176.300 175.800 0.107 0.000 1.202 60 F CA -0.211 57.905 58.000 0.192 0.000 1.192 60 F CB 0.929 39.978 39.000 0.081 0.000 1.256 60 F HN 0.388 nan 8.300 nan 0.000 0.558 61 S N 1.593 116.780 115.700 -0.855 0.000 2.546 61 S HA 0.346 4.814 4.470 -0.004 0.000 0.290 61 S C 0.898 175.370 174.600 -0.214 0.000 1.290 61 S CA 0.662 58.544 58.200 -0.530 0.000 1.069 61 S CB 0.009 62.781 63.200 -0.714 0.000 0.846 61 S HN 1.279 nan 8.310 nan 0.000 0.495 62 G N 1.790 110.542 108.800 -0.080 0.000 2.184 62 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.264 62 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.264 62 G C 0.167 175.109 174.900 0.070 0.000 0.975 62 G CA 0.135 45.237 45.100 0.003 0.000 0.642 62 G HN 0.742 nan 8.290 nan 0.000 0.536 63 V N 2.426 122.399 119.914 0.098 0.000 2.470 63 V HA 0.351 4.468 4.120 -0.004 0.000 0.276 63 V C -1.009 175.206 176.094 0.200 0.000 1.040 63 V CA -1.120 61.274 62.300 0.155 0.000 1.008 63 V CB 0.977 32.894 31.823 0.158 0.000 0.990 63 V HN 0.162 nan 8.190 nan 0.000 0.477 64 P HA 0.039 nan 4.420 nan 0.000 0.266 64 P C 0.468 177.891 177.300 0.206 0.000 1.193 64 P CA -0.049 63.185 63.100 0.224 0.000 0.770 64 P CB 0.474 32.318 31.700 0.241 0.000 0.836 65 D N 1.658 122.117 120.400 0.097 0.000 2.350 65 D HA -0.090 4.548 4.640 -0.004 0.000 0.216 65 D C 1.478 177.785 176.300 0.013 0.000 0.968 65 D CA 0.824 54.861 54.000 0.063 0.000 0.894 65 D CB 0.006 40.823 40.800 0.029 0.000 0.909 65 D HN 0.377 nan 8.370 nan 0.000 0.520 66 R N -0.352 120.113 120.500 -0.059 0.000 2.237 66 R HA -0.013 4.325 4.340 -0.004 0.000 0.219 66 R C 0.210 176.316 176.300 -0.323 0.000 1.080 66 R CA 0.353 56.318 56.100 -0.225 0.000 0.995 66 R CB 0.023 30.108 30.300 -0.357 0.000 0.875 66 R HN 0.047 nan 8.270 nan 0.000 0.462 67 F N 0.561 120.507 119.950 -0.007 0.000 2.410 67 F HA 0.230 4.754 4.527 -0.004 0.000 0.349 67 F C 0.427 176.210 175.800 -0.028 0.000 1.117 67 F CA -0.568 57.419 58.000 -0.021 0.000 1.104 67 F CB 1.563 40.580 39.000 0.029 0.000 1.122 67 F HN -0.155 nan 8.300 nan 0.000 0.483 68 S N 1.483 117.245 115.700 0.104 0.000 2.546 68 S HA 0.932 5.400 4.470 -0.004 0.000 0.274 68 S C -0.687 173.914 174.600 0.002 0.000 1.121 68 S CA -0.870 57.359 58.200 0.048 0.000 0.887 68 S CB 1.797 65.002 63.200 0.008 0.000 1.094 68 S HN 0.897 nan 8.310 nan 0.000 0.474 69 G N 0.449 109.274 108.800 0.042 0.000 2.524 69 G HA2 0.759 4.717 3.960 -0.004 0.000 0.310 69 G HA3 0.759 4.717 3.960 -0.004 0.000 0.310 69 G C -0.713 174.262 174.900 0.124 0.000 1.279 69 G CA -0.499 44.651 45.100 0.084 0.000 0.974 69 G HN 1.534 nan 8.290 nan 0.000 0.484 70 S N -0.847 114.959 115.700 0.177 0.000 2.705 70 S HA 0.969 5.437 4.470 -0.004 0.000 0.280 70 S C -0.294 174.436 174.600 0.217 0.000 1.174 70 S CA -0.306 57.982 58.200 0.148 0.000 0.823 70 S CB 1.877 65.114 63.200 0.061 0.000 1.162 70 S HN 2.416 nan 8.310 nan 0.000 0.487 71 G N -0.041 108.802 108.800 0.072 0.000 2.343 71 G HA2 0.443 4.401 3.960 -0.004 0.000 0.298 71 G HA3 0.443 4.401 3.960 -0.004 0.000 0.298 71 G C -0.523 174.148 174.900 -0.382 0.000 1.644 71 G CA -0.107 44.876 45.100 -0.195 0.000 0.958 71 G HN 0.817 nan 8.290 nan 0.000 0.702 72 S N -0.207 115.138 115.700 -0.591 0.000 3.145 72 S HA 0.599 5.066 4.470 -0.004 0.000 0.174 72 S C 2.094 176.438 174.600 -0.427 0.000 0.981 72 S CA 0.795 58.767 58.200 -0.380 0.000 1.620 72 S CB -0.169 62.885 63.200 -0.243 0.000 0.569 72 S HN 1.452 nan 8.310 nan 0.000 0.523 73 G N 0.532 109.168 108.800 -0.273 0.000 2.497 73 G HA2 0.043 4.001 3.960 -0.004 0.000 0.210 73 G HA3 0.043 4.001 3.960 -0.004 0.000 0.210 73 G C 1.093 175.982 174.900 -0.017 0.000 1.177 73 G CA 1.158 46.206 45.100 -0.085 0.000 0.822 73 G HN 0.657 nan 8.290 nan 0.000 0.550 74 T N -2.795 111.704 114.554 -0.093 0.000 3.091 74 T HA 0.306 4.654 4.350 -0.004 0.000 0.277 74 T C -0.548 174.157 174.700 0.008 0.000 0.996 74 T CA -0.027 62.117 62.100 0.073 0.000 0.897 74 T CB 0.813 69.722 68.868 0.068 0.000 1.109 74 T HN 0.084 nan 8.240 nan 0.000 0.534 75 D N 0.454 120.655 120.400 -0.331 0.000 2.620 75 D HA 0.555 5.193 4.640 -0.004 0.000 0.252 75 D C -1.395 174.623 176.300 -0.469 0.000 1.207 75 D CA -0.584 53.294 54.000 -0.202 0.000 0.884 75 D CB 0.838 41.571 40.800 -0.112 0.000 1.262 75 D HN 0.131 nan 8.370 nan 0.000 0.552 76 F N 1.123 121.157 119.950 0.140 0.000 2.561 76 F HA 0.640 5.165 4.527 -0.003 0.000 0.321 76 F C 0.465 176.476 175.800 0.353 0.000 1.065 76 F CA -0.692 57.442 58.000 0.224 0.000 0.934 76 F CB 2.561 41.695 39.000 0.223 0.000 1.215 76 F HN 0.006 nan 8.300 nan 0.000 0.471 77 T N 2.900 117.734 114.554 0.466 0.000 2.886 77 T HA 0.544 4.891 4.350 -0.004 0.000 0.292 77 T C -1.641 173.033 174.700 -0.044 0.000 1.012 77 T CA -0.477 61.761 62.100 0.230 0.000 0.982 77 T CB 1.792 70.703 68.868 0.072 0.000 1.018 77 T HN 0.458 nan 8.240 nan 0.000 0.451 78 L N 3.192 124.082 121.223 -0.556 0.000 2.296 78 L HA 0.679 5.017 4.340 -0.004 0.000 0.286 78 L C -0.672 175.921 176.870 -0.462 0.000 1.023 78 L CA -0.151 54.165 54.840 -0.873 0.000 0.812 78 L CB 0.762 41.712 42.059 -1.848 0.000 1.223 78 L HN 0.479 nan 8.230 nan 0.000 0.421 79 K N 5.714 125.948 120.400 -0.276 0.000 2.316 79 K HA 0.633 4.951 4.320 -0.004 0.000 0.251 79 K C -1.301 175.180 176.600 -0.198 0.000 0.934 79 K CA -0.587 55.575 56.287 -0.208 0.000 0.802 79 K CB 2.126 34.541 32.500 -0.141 0.000 1.171 79 K HN 0.577 nan 8.250 nan 0.000 0.426 80 I N 2.739 123.161 120.570 -0.247 0.000 2.420 80 I HA 0.027 4.195 4.170 -0.004 0.000 0.282 80 I C 1.349 177.307 176.117 -0.266 0.000 1.019 80 I CA -0.329 60.757 61.300 -0.356 0.000 1.130 80 I CB 1.704 39.464 38.000 -0.400 0.000 1.262 80 I HN 0.773 nan 8.210 nan 0.000 0.454 81 S N 6.138 121.694 115.700 -0.240 0.000 2.359 81 S HA -0.099 4.369 4.470 -0.004 0.000 0.222 81 S C 0.961 175.468 174.600 -0.155 0.000 1.038 81 S CA 0.912 59.012 58.200 -0.166 0.000 1.051 81 S CB -0.082 63.035 63.200 -0.139 0.000 0.944 81 S HN 0.646 nan 8.310 nan 0.000 0.433 82 R N 0.568 120.961 120.500 -0.178 0.000 2.483 82 R HA 0.583 4.921 4.340 -0.004 0.000 0.303 82 R C -1.699 174.506 176.300 -0.158 0.000 0.987 82 R CA -0.558 55.459 56.100 -0.139 0.000 0.881 82 R CB 2.175 32.413 30.300 -0.103 0.000 1.177 82 R HN 0.123 nan 8.270 nan 0.000 0.451 83 V N 3.409 123.248 119.914 -0.124 0.000 2.508 83 V HA 0.085 4.203 4.120 -0.004 0.000 0.281 83 V C 0.478 176.543 176.094 -0.049 0.000 1.041 83 V CA 0.197 62.440 62.300 -0.095 0.000 1.016 83 V CB 0.845 32.626 31.823 -0.069 0.000 0.984 83 V HN 0.704 nan 8.190 nan 0.000 0.478 84 E N 2.626 122.813 120.200 -0.022 0.000 2.235 84 E HA 0.587 4.935 4.350 -0.004 0.000 0.265 84 E C 0.983 177.607 176.600 0.041 0.000 0.940 84 E CA -0.337 56.068 56.400 0.008 0.000 0.819 84 E CB 1.782 31.491 29.700 0.014 0.000 1.206 84 E HN 0.639 nan 8.360 nan 0.000 0.409 85 A N 1.798 124.640 122.820 0.037 0.000 1.986 85 A HA -0.243 4.075 4.320 -0.004 0.000 0.220 85 A C 1.665 179.288 177.584 0.065 0.000 1.171 85 A CA 1.967 54.031 52.037 0.045 0.000 0.640 85 A CB -0.690 18.331 19.000 0.034 0.000 0.811 85 A HN 0.738 nan 8.150 nan 0.000 0.451 86 E N -0.740 119.506 120.200 0.076 0.000 2.511 86 E HA -0.065 4.282 4.350 -0.004 0.000 0.196 86 E C -0.088 176.596 176.600 0.140 0.000 1.066 86 E CA 0.653 57.109 56.400 0.093 0.000 0.871 86 E CB -0.110 29.645 29.700 0.091 0.000 0.863 86 E HN 0.486 nan 8.360 nan 0.000 0.520 87 D N 0.675 121.177 120.400 0.170 0.000 2.360 87 D HA 0.063 4.700 4.640 -0.004 0.000 0.210 87 D C 0.506 176.958 176.300 0.253 0.000 1.047 87 D CA -0.038 54.133 54.000 0.284 0.000 0.854 87 D CB 0.366 41.349 40.800 0.304 0.000 0.936 87 D HN 0.163 nan 8.370 nan 0.000 0.514 88 L N 1.048 122.364 121.223 0.155 0.000 2.514 88 L HA 0.295 4.633 4.340 -0.004 0.000 0.280 88 L C 1.388 178.312 176.870 0.091 0.000 1.223 88 L CA 1.253 56.171 54.840 0.129 0.000 0.864 88 L CB -0.040 42.071 42.059 0.086 0.000 1.118 88 L HN 0.213 nan 8.230 nan 0.000 0.494 89 G N 3.829 112.684 108.800 0.090 0.000 2.340 89 G HA2 0.106 4.064 3.960 -0.004 0.000 0.282 89 G HA3 0.106 4.064 3.960 -0.004 0.000 0.282 89 G C -1.421 173.483 174.900 0.006 0.000 1.312 89 G CA -0.888 44.217 45.100 0.008 0.000 0.942 89 G HN 0.376 nan 8.290 nan 0.000 0.495 90 I N 0.598 121.115 120.570 -0.090 0.000 2.404 90 I HA 0.467 4.634 4.170 -0.004 0.000 0.293 90 I C -0.907 175.044 176.117 -0.275 0.000 0.992 90 I CA -0.731 60.491 61.300 -0.130 0.000 1.149 90 I CB 1.676 39.566 38.000 -0.184 0.000 1.315 90 I HN 0.411 nan 8.210 nan 0.000 0.446 91 Y N 5.298 125.519 120.300 -0.132 0.000 2.342 91 Y HA 0.500 5.048 4.550 -0.003 0.000 0.334 91 Y C -0.718 175.169 175.900 -0.022 0.000 1.067 91 Y CA -0.379 57.755 58.100 0.058 0.000 1.128 91 Y CB 1.243 39.805 38.460 0.169 0.000 1.200 91 Y HN 0.318 nan 8.280 nan 0.000 0.464 92 Y N 1.324 121.928 120.300 0.507 0.000 2.442 92 Y HA 0.523 5.070 4.550 -0.004 0.000 0.344 92 Y C -0.041 176.087 175.900 0.380 0.000 0.976 92 Y CA -1.437 56.916 58.100 0.423 0.000 1.040 92 Y CB 1.318 39.992 38.460 0.356 0.000 1.228 92 Y HN 0.727 nan 8.280 nan 0.000 0.451 93 c N 1.127 119.847 118.600 0.199 0.000 2.335 93 c HA 0.861 5.429 4.570 -0.004 0.000 0.363 93 c C -0.667 173.432 174.090 0.014 0.000 1.198 93 c CA -1.223 54.853 56.329 -0.422 0.000 2.279 93 c CB 0.678 42.572 42.510 -1.027 0.000 2.334 93 c HN 0.819 nan 8.230 nan 0.000 0.559 94 F N 1.742 121.490 119.950 -0.338 0.000 2.615 94 F HA 0.570 5.095 4.527 -0.003 0.000 0.312 94 F C -1.244 174.326 175.800 -0.383 0.000 1.119 94 F CA -0.419 57.359 58.000 -0.370 0.000 0.979 94 F CB 1.575 40.397 39.000 -0.297 0.000 1.266 94 F HN 0.850 nan 8.300 nan 0.000 0.444 95 Q N 3.722 122.799 119.800 -1.206 0.000 2.330 95 Q HA 0.683 5.021 4.340 -0.004 0.000 0.269 95 Q C -0.653 174.573 176.000 -1.290 0.000 1.022 95 Q CA -0.629 54.608 55.803 -0.944 0.000 0.796 95 Q CB 1.837 30.250 28.738 -0.543 0.000 1.271 95 Q HN 0.892 nan 8.270 nan 0.000 0.450 96 G N 1.342 109.672 108.800 -0.785 0.000 3.993 96 G HA2 0.191 4.149 3.960 -0.004 0.000 0.294 96 G HA3 0.191 4.149 3.960 -0.004 0.000 0.294 96 G C 0.141 174.888 174.900 -0.255 0.000 1.043 96 G CA -0.190 44.612 45.100 -0.496 0.000 0.839 96 G HN 0.573 nan 8.290 nan 0.000 0.516 97 S N -0.155 115.418 115.700 -0.212 0.000 2.421 97 S HA 0.139 4.606 4.470 -0.004 0.000 0.224 97 S C 0.439 174.948 174.600 -0.152 0.000 1.035 97 S CA 0.398 58.521 58.200 -0.128 0.000 0.953 97 S CB 0.056 63.088 63.200 -0.281 0.000 0.810 97 S HN 0.608 nan 8.310 nan 0.000 0.497 98 H N -1.228 117.870 119.070 0.045 0.000 2.600 98 H HA 0.412 4.965 4.556 -0.004 0.000 0.357 98 H C -1.230 174.122 175.328 0.040 0.000 1.106 98 H CA -0.908 55.188 56.048 0.081 0.000 1.193 98 H CB 1.320 31.106 29.762 0.040 0.000 1.594 98 H HN 0.150 nan 8.280 nan 0.000 0.526 99 F N 5.279 125.303 119.950 0.123 0.000 2.443 99 F HA 0.278 4.803 4.527 -0.004 0.000 0.353 99 F C -1.902 173.915 175.800 0.029 0.000 1.101 99 F CA -1.732 56.295 58.000 0.045 0.000 1.226 99 F CB 0.746 39.772 39.000 0.043 0.000 1.140 99 F HN 0.376 nan 8.300 nan 0.000 0.557 100 P HA 0.333 nan 4.420 nan 0.000 0.286 100 P C -2.943 174.023 177.300 -0.558 0.000 1.261 100 P CA -1.838 60.497 63.100 -1.276 0.000 0.821 100 P CB 0.806 31.859 31.700 -1.078 0.000 1.013 101 P HA 0.103 nan 4.420 nan 0.000 0.266 101 P C -0.169 176.893 177.300 -0.396 0.000 1.195 101 P CA 0.471 63.305 63.100 -0.444 0.000 0.768 101 P CB 0.189 31.744 31.700 -0.241 0.000 0.838 102 T N -0.344 113.882 114.554 -0.546 0.000 2.906 102 T HA 0.732 5.080 4.350 -0.004 0.000 0.295 102 T C -0.814 173.683 174.700 -0.339 0.000 1.061 102 T CA -0.651 61.282 62.100 -0.280 0.000 1.000 102 T CB 0.823 69.594 68.868 -0.162 0.000 1.103 102 T HN 0.006 nan 8.240 nan 0.000 0.486 103 F N 0.197 120.152 119.950 0.008 0.000 2.507 103 F HA 0.717 5.243 4.527 -0.002 0.000 0.327 103 F C 1.191 177.038 175.800 0.079 0.000 1.068 103 F CA -0.654 57.401 58.000 0.092 0.000 0.965 103 F CB 1.614 40.651 39.000 0.060 0.000 1.192 103 F HN 1.006 nan 8.300 nan 0.000 0.476 104 G N -0.068 108.934 108.800 0.337 0.000 2.599 104 G HA2 0.386 4.344 3.960 -0.004 0.000 0.264 104 G HA3 0.386 4.344 3.960 -0.004 0.000 0.264 104 G C 0.935 176.038 174.900 0.337 0.000 1.200 104 G CA -0.268 44.984 45.100 0.252 0.000 0.896 104 G HN 0.939 nan 8.290 nan 0.000 0.536 105 G N -1.243 107.698 108.800 0.235 0.000 2.598 105 G HA2 0.458 4.416 3.960 -0.004 0.000 0.215 105 G HA3 0.458 4.416 3.960 -0.004 0.000 0.215 105 G C 0.970 175.996 174.900 0.210 0.000 1.131 105 G CA 0.948 46.179 45.100 0.217 0.000 0.785 105 G HN 1.977 nan 8.290 nan 0.000 0.539 106 G N -1.817 107.063 108.800 0.133 0.000 2.907 106 G HA2 0.139 4.097 3.960 -0.004 0.000 0.686 106 G HA3 0.139 4.097 3.960 -0.004 0.000 0.686 106 G C -0.595 174.271 174.900 -0.056 0.000 1.115 106 G CA -0.375 44.590 45.100 -0.225 0.000 0.760 106 G HN 0.506 nan 8.290 nan 0.000 0.620 107 T N 2.175 116.711 114.554 -0.030 0.000 2.786 107 T HA 0.524 4.871 4.350 -0.004 0.000 0.283 107 T C 0.305 175.073 174.700 0.113 0.000 0.992 107 T CA -0.536 61.618 62.100 0.091 0.000 0.954 107 T CB 1.493 70.448 68.868 0.145 0.000 0.934 107 T HN 0.695 nan 8.240 nan 0.000 0.440 108 K N 3.765 124.256 120.400 0.153 0.000 2.267 108 K HA 0.413 4.731 4.320 -0.004 0.000 0.282 108 K C -0.758 175.961 176.600 0.198 0.000 1.078 108 K CA -0.740 55.663 56.287 0.192 0.000 0.903 108 K CB 0.349 32.991 32.500 0.236 0.000 1.111 108 K HN 0.314 nan 8.250 nan 0.000 0.475 109 L N 4.619 125.960 121.223 0.198 0.000 2.261 109 L HA 0.300 4.638 4.340 -0.004 0.000 0.289 109 L C -0.765 176.172 176.870 0.111 0.000 1.059 109 L CA 0.341 55.259 54.840 0.130 0.000 0.816 109 L CB 0.914 43.115 42.059 0.237 0.000 1.191 109 L HN 0.652 nan 8.230 nan 0.000 0.431 110 E N 5.855 126.076 120.200 0.035 0.000 2.234 110 E HA 0.291 4.638 4.350 -0.004 0.000 0.266 110 E C -1.076 175.527 176.600 0.005 0.000 0.877 110 E CA -0.801 55.639 56.400 0.066 0.000 0.758 110 E CB 1.646 31.451 29.700 0.174 0.000 1.170 110 E HN 0.679 nan 8.360 nan 0.000 0.415 111 I N 1.370 121.956 120.570 0.027 0.000 2.322 111 I HA 0.747 4.915 4.170 -0.004 0.000 0.292 111 I C -0.193 175.932 176.117 0.013 0.000 1.060 111 I CA -0.219 61.085 61.300 0.007 0.000 1.309 111 I CB 0.776 38.785 38.000 0.015 0.000 1.415 111 I HN 0.522 nan 8.210 nan 0.000 0.492 112 A N 0.000 122.819 122.820 -0.002 0.000 2.254 112 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 112 A CA 0.000 52.044 52.037 0.011 0.000 0.836 112 A CB 0.000 19.024 19.000 0.040 0.000 0.831 112 A HN 0.000 nan 8.150 nan 0.000 0.486