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 1umj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIVYTTFPD WESAEKVVKT LLKERLIACA NLREHRAFYW WEGKIEEDKE DATA SEQUENCE VGAILKTRED LWEELKERIK ELHPYDVPAI IRIDVDDVNE DYLKWLIEET DATA SEQUENCE K 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 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.676 32.600 0.128 0.000 1.302 2 I N -1.037 119.573 120.570 0.066 0.000 3.074 2 I HA 0.771 4.940 4.170 -0.003 0.000 0.310 2 I C -1.510 174.647 176.117 0.066 0.000 1.153 2 I CA -1.209 60.108 61.300 0.029 0.000 0.993 2 I CB 2.382 40.372 38.000 -0.016 0.000 1.237 2 I HN 0.777 nan 8.210 nan 0.000 0.443 3 I N 3.024 123.617 120.570 0.039 0.000 2.412 3 I HA 0.524 4.692 4.170 -0.003 0.000 0.296 3 I C -0.792 175.374 176.117 0.081 0.000 0.987 3 I CA -1.037 60.309 61.300 0.076 0.000 1.180 3 I CB 2.159 40.189 38.000 0.050 0.000 1.340 3 I HN 0.287 nan 8.210 nan 0.000 0.455 4 V N 6.277 126.285 119.914 0.157 0.000 2.531 4 V HA 0.321 4.439 4.120 -0.003 0.000 0.301 4 V C -1.190 175.065 176.094 0.268 0.000 1.034 4 V CA -0.714 61.714 62.300 0.213 0.000 0.865 4 V CB 1.921 33.928 31.823 0.306 0.000 0.995 4 V HN 0.451 nan 8.190 nan 0.000 0.424 5 Y N 3.398 123.758 120.300 0.100 0.000 2.377 5 Y HA 0.758 5.307 4.550 -0.002 0.000 0.339 5 Y C 0.050 175.995 175.900 0.075 0.000 1.011 5 Y CA -0.219 57.931 58.100 0.084 0.000 1.093 5 Y CB 2.025 40.515 38.460 0.050 0.000 1.201 5 Y HN 0.683 nan 8.280 nan 0.000 0.455 6 T N 3.342 117.714 114.554 -0.303 0.000 2.843 6 T HA 0.653 5.001 4.350 -0.003 0.000 0.302 6 T C -1.227 173.116 174.700 -0.594 0.000 1.232 6 T CA -0.292 61.563 62.100 -0.409 0.000 1.009 6 T CB 1.182 69.909 68.868 -0.235 0.000 1.254 6 T HN 0.825 nan 8.240 nan 0.000 0.504 7 T N 0.463 114.714 114.554 -0.505 0.000 2.907 7 T HA 0.830 5.178 4.350 -0.003 0.000 0.292 7 T C -1.306 173.125 174.700 -0.448 0.000 1.043 7 T CA -0.611 61.282 62.100 -0.344 0.000 1.003 7 T CB 1.163 69.968 68.868 -0.105 0.000 1.084 7 T HN 0.369 nan 8.240 nan 0.000 0.483 8 F N 1.588 121.415 119.950 -0.205 0.000 2.577 8 F HA 0.534 5.059 4.527 -0.003 0.000 0.318 8 F C -1.531 174.055 175.800 -0.355 0.000 1.065 8 F CA -2.481 55.278 58.000 -0.402 0.000 0.929 8 F CB 2.415 41.153 39.000 -0.436 0.000 1.237 8 F HN 0.360 nan 8.300 nan 0.000 0.468 9 P HA -0.031 nan 4.420 nan 0.000 0.226 9 P C -0.786 176.472 177.300 -0.069 0.000 1.153 9 P CA 1.264 64.332 63.100 -0.053 0.000 0.777 9 P CB 0.187 31.877 31.700 -0.018 0.000 0.794 10 D N -3.924 116.409 120.400 -0.111 0.000 2.665 10 D HA 0.076 4.715 4.640 -0.003 0.000 0.287 10 D C 0.138 176.336 176.300 -0.170 0.000 1.266 10 D CA -0.851 53.085 54.000 -0.107 0.000 0.830 10 D CB -0.427 40.364 40.800 -0.015 0.000 1.356 10 D HN -0.220 nan 8.370 nan 0.000 0.437 11 W N 0.112 121.349 121.300 -0.105 0.000 2.388 11 W HA 0.035 4.693 4.660 -0.003 0.000 0.294 11 W C 2.239 178.653 176.519 -0.175 0.000 1.212 11 W CA 1.283 58.547 57.345 -0.135 0.000 1.271 11 W CB 0.041 29.446 29.460 -0.093 0.000 1.126 11 W HN 0.668 nan 8.180 nan 0.000 0.535 12 E N 0.522 120.775 120.200 0.088 0.000 2.058 12 E HA -0.265 4.083 4.350 -0.003 0.000 0.194 12 E C 2.225 178.755 176.600 -0.117 0.000 0.997 12 E CA 2.273 58.668 56.400 -0.008 0.000 0.801 12 E CB -0.255 29.441 29.700 -0.007 0.000 0.746 12 E HN 0.245 nan 8.360 nan 0.000 0.450 13 S N 0.252 115.845 115.700 -0.179 0.000 2.387 13 S HA 0.018 4.486 4.470 -0.003 0.000 0.226 13 S C 2.217 176.420 174.600 -0.663 0.000 1.026 13 S CA 0.760 58.787 58.200 -0.288 0.000 0.972 13 S CB -0.136 62.943 63.200 -0.202 0.000 0.814 13 S HN 0.388 nan 8.310 nan 0.000 0.477 14 A N 2.105 124.407 122.820 -0.864 0.000 1.902 14 A HA -0.075 4.243 4.320 -0.003 0.000 0.217 14 A C 2.184 179.319 177.584 -0.748 0.000 1.181 14 A CA 1.474 52.611 52.037 -1.500 0.000 0.623 14 A CB -0.641 17.785 19.000 -0.956 0.000 0.818 14 A HN 0.659 nan 8.150 nan 0.000 0.443 15 E N -0.231 119.771 120.200 -0.331 0.000 2.107 15 E HA -0.140 4.209 4.350 -0.003 0.000 0.191 15 E C 2.029 178.531 176.600 -0.163 0.000 0.982 15 E CA 1.018 57.329 56.400 -0.148 0.000 0.809 15 E CB -0.131 29.565 29.700 -0.006 0.000 0.756 15 E HN 0.561 nan 8.360 nan 0.000 0.459 16 K N 0.584 120.870 120.400 -0.189 0.000 2.026 16 K HA -0.114 4.204 4.320 -0.003 0.000 0.208 16 K C 2.224 178.738 176.600 -0.143 0.000 1.048 16 K CA 1.182 57.386 56.287 -0.137 0.000 0.929 16 K CB -0.092 32.335 32.500 -0.121 0.000 0.713 16 K HN -0.020 nan 8.250 nan 0.000 0.439 17 V N 1.413 121.188 119.914 -0.230 0.000 2.358 17 V HA -0.198 3.920 4.120 -0.003 0.000 0.246 17 V C 2.361 178.403 176.094 -0.088 0.000 1.047 17 V CA 1.803 64.016 62.300 -0.145 0.000 1.035 17 V CB -0.385 31.361 31.823 -0.127 0.000 0.658 17 V HN 0.262 nan 8.190 nan 0.000 0.452 18 V N -1.729 118.101 119.914 -0.139 0.000 2.667 18 V HA -0.154 3.965 4.120 -0.003 0.000 0.252 18 V C 2.220 178.304 176.094 -0.016 0.000 1.065 18 V CA 1.690 63.968 62.300 -0.036 0.000 1.083 18 V CB -0.833 30.979 31.823 -0.018 0.000 0.692 18 V HN 0.464 nan 8.190 nan 0.000 0.468 19 K N 0.533 120.911 120.400 -0.037 0.000 2.057 19 K HA -0.093 4.225 4.320 -0.003 0.000 0.207 19 K C 2.310 178.902 176.600 -0.014 0.000 1.049 19 K CA 1.958 58.235 56.287 -0.017 0.000 0.931 19 K CB -0.520 31.965 32.500 -0.025 0.000 0.714 19 K HN 0.550 nan 8.250 nan 0.000 0.440 20 T N 1.928 116.469 114.554 -0.022 0.000 2.746 20 T HA -0.088 4.261 4.350 -0.003 0.000 0.267 20 T C 1.798 176.497 174.700 -0.002 0.000 1.039 20 T CA 1.023 63.115 62.100 -0.013 0.000 1.142 20 T CB -0.128 68.730 68.868 -0.016 0.000 0.866 20 T HN 0.112 nan 8.240 nan 0.000 0.444 21 L N 0.179 121.407 121.223 0.008 0.000 2.093 21 L HA 0.004 4.342 4.340 -0.003 0.000 0.208 21 L C 2.401 179.279 176.870 0.013 0.000 1.085 21 L CA 0.924 55.776 54.840 0.020 0.000 0.755 21 L CB -0.541 41.545 42.059 0.046 0.000 0.904 21 L HN 0.243 nan 8.230 nan 0.000 0.435 22 L N -0.342 120.889 121.223 0.012 0.000 2.056 22 L HA -0.183 4.155 4.340 -0.003 0.000 0.207 22 L C 2.610 179.475 176.870 -0.009 0.000 1.078 22 L CA 1.309 56.152 54.840 0.005 0.000 0.749 22 L CB -0.362 41.707 42.059 0.016 0.000 0.901 22 L HN 0.158 nan 8.230 nan 0.000 0.433 23 K N 0.105 120.501 120.400 -0.007 0.000 2.103 23 K HA -0.192 4.127 4.320 -0.003 0.000 0.207 23 K C 1.594 178.185 176.600 -0.014 0.000 1.048 23 K CA 1.386 57.667 56.287 -0.011 0.000 0.930 23 K CB -0.086 32.408 32.500 -0.010 0.000 0.716 23 K HN 0.378 nan 8.250 nan 0.000 0.444 24 E N 0.371 120.563 120.200 -0.012 0.000 2.489 24 E HA 0.051 4.400 4.350 -0.003 0.000 0.193 24 E C -0.376 176.213 176.600 -0.018 0.000 1.057 24 E CA -0.175 56.217 56.400 -0.013 0.000 0.866 24 E CB 0.334 30.029 29.700 -0.008 0.000 0.916 24 E HN 0.108 nan 8.360 nan 0.000 0.500 25 R N -0.234 120.251 120.500 -0.025 0.000 3.641 25 R HA -0.216 4.122 4.340 -0.003 0.000 0.286 25 R C 0.626 176.909 176.300 -0.029 0.000 1.153 25 R CA 0.464 56.540 56.100 -0.040 0.000 0.775 25 R CB -2.421 27.849 30.300 -0.049 0.000 1.215 25 R HN 0.343 nan 8.270 nan 0.000 0.474 26 L N 0.109 121.326 121.223 -0.009 0.000 2.446 26 L HA 0.248 4.586 4.340 -0.003 0.000 0.219 26 L C 1.405 178.290 176.870 0.025 0.000 1.116 26 L CA 0.706 55.551 54.840 0.008 0.000 0.844 26 L CB 0.145 42.214 42.059 0.016 0.000 0.970 26 L HN 0.264 nan 8.230 nan 0.000 0.457 27 I N -6.186 114.395 120.570 0.018 0.000 2.894 27 I HA 0.566 4.734 4.170 -0.003 0.000 0.302 27 I C 0.486 176.596 176.117 -0.011 0.000 1.188 27 I CA -0.803 60.518 61.300 0.035 0.000 1.014 27 I CB 1.989 40.037 38.000 0.081 0.000 1.242 27 I HN -0.253 nan 8.210 nan 0.000 0.430 28 A N 2.837 125.646 122.820 -0.017 0.000 1.984 28 A HA 0.411 4.729 4.320 -0.003 0.000 0.214 28 A C 0.853 178.481 177.584 0.073 0.000 1.173 28 A CA 1.083 53.045 52.037 -0.126 0.000 0.673 28 A CB -0.561 18.286 19.000 -0.255 0.000 0.830 28 A HN 1.198 nan 8.150 nan 0.000 0.453 29 C N -4.464 114.944 119.300 0.181 0.000 3.303 29 C HA 0.794 5.252 4.460 -0.003 0.000 0.340 29 C C -0.549 174.558 174.990 0.195 0.000 1.274 29 C CA -0.626 58.534 59.018 0.237 0.000 1.234 29 C CB 0.941 28.910 27.740 0.382 0.000 1.532 29 C HN 1.201 nan 8.230 nan 0.000 0.483 30 A N 1.598 124.520 122.820 0.171 0.000 2.414 30 A HA 0.872 5.190 4.320 -0.003 0.000 0.306 30 A C -1.011 176.665 177.584 0.153 0.000 1.054 30 A CA -0.472 51.659 52.037 0.156 0.000 0.724 30 A CB 1.020 20.095 19.000 0.126 0.000 1.267 30 A HN 0.939 nan 8.150 nan 0.000 0.418 31 N N 1.289 120.083 118.700 0.157 0.000 2.407 31 N HA 0.566 5.304 4.740 -0.003 0.000 0.277 31 N C -1.415 174.189 175.510 0.158 0.000 0.995 31 N CA -0.388 52.752 53.050 0.151 0.000 0.903 31 N CB 1.675 40.245 38.487 0.138 0.000 1.218 31 N HN 0.532 nan 8.380 nan 0.000 0.487 32 L N 3.123 124.446 121.223 0.167 0.000 2.329 32 L HA 0.643 4.982 4.340 -0.003 0.000 0.279 32 L C -0.136 176.835 176.870 0.168 0.000 1.014 32 L CA -0.874 54.031 54.840 0.108 0.000 0.814 32 L CB 1.188 43.291 42.059 0.073 0.000 1.257 32 L HN 0.526 nan 8.230 nan 0.000 0.424 33 R N 1.907 122.424 120.500 0.028 0.000 2.629 33 R HA 0.407 4.745 4.340 -0.003 0.000 0.266 33 R C -1.269 175.012 176.300 -0.033 0.000 1.051 33 R CA -0.795 55.388 56.100 0.138 0.000 0.895 33 R CB 1.241 31.657 30.300 0.193 0.000 1.246 33 R HN 0.582 nan 8.270 nan 0.000 0.459 34 E N 2.941 123.182 120.200 0.069 0.000 2.404 34 E HA 0.163 4.511 4.350 -0.003 0.000 0.261 34 E C -0.191 176.427 176.600 0.030 0.000 1.074 34 E CA 0.063 56.431 56.400 -0.054 0.000 0.917 34 E CB 0.578 30.365 29.700 0.145 0.000 0.965 34 E HN 0.668 nan 8.360 nan 0.000 0.433 35 H N -0.213 118.890 119.070 0.054 0.000 2.990 35 H HA 0.482 5.036 4.556 -0.003 0.000 0.336 35 H C -0.855 174.516 175.328 0.072 0.000 1.306 35 H CA -1.233 54.869 56.048 0.090 0.000 1.118 35 H CB 1.135 30.968 29.762 0.117 0.000 1.856 35 H HN 0.329 nan 8.280 nan 0.000 0.538 36 R N 0.902 121.605 120.500 0.338 0.000 2.294 36 R HA 0.612 4.951 4.340 -0.003 0.000 0.319 36 R C -0.794 175.668 176.300 0.269 0.000 0.984 36 R CA -0.644 55.565 56.100 0.181 0.000 0.861 36 R CB 1.835 32.221 30.300 0.144 0.000 1.104 36 R HN 0.655 nan 8.270 nan 0.000 0.451 37 A N 3.647 126.540 122.820 0.121 0.000 2.312 37 A HA 0.706 5.024 4.320 -0.003 0.000 0.326 37 A C -1.061 176.497 177.584 -0.044 0.000 1.172 37 A CA -0.464 51.708 52.037 0.225 0.000 0.821 37 A CB 0.514 19.704 19.000 0.317 0.000 1.166 37 A HN 0.577 nan 8.150 nan 0.000 0.493 38 F N 2.000 122.087 119.950 0.228 0.000 2.507 38 F HA 0.635 5.162 4.527 0.000 0.000 0.328 38 F C -0.336 175.577 175.800 0.188 0.000 1.136 38 F CA -0.367 57.679 58.000 0.077 0.000 0.930 38 F CB 1.586 40.575 39.000 -0.018 0.000 1.166 38 F HN 0.665 nan 8.300 nan 0.000 0.436 39 Y N -1.000 119.327 120.300 0.045 0.000 2.750 39 Y HA 0.608 5.156 4.550 -0.004 0.000 0.335 39 Y C -1.861 174.053 175.900 0.023 0.000 1.252 39 Y CA -2.743 55.386 58.100 0.049 0.000 1.064 39 Y CB 0.607 39.120 38.460 0.089 0.000 1.321 39 Y HN 0.432 nan 8.280 nan 0.000 0.451 40 W N 1.435 122.870 121.300 0.225 0.000 2.322 40 W HA 0.309 4.966 4.660 -0.004 0.000 0.307 40 W C -0.527 176.173 176.519 0.301 0.000 1.220 40 W CA -0.032 57.407 57.345 0.157 0.000 1.210 40 W CB 0.937 30.477 29.460 0.132 0.000 1.223 40 W HN 0.622 nan 8.180 nan 0.000 0.511 41 W N 6.140 127.567 121.300 0.211 0.000 2.269 41 W HA 0.203 4.861 4.660 -0.004 0.000 0.402 41 W C -0.150 176.472 176.519 0.171 0.000 0.654 41 W CA -1.115 56.340 57.345 0.184 0.000 2.299 41 W CB -0.623 28.863 29.460 0.044 0.000 1.621 41 W HN 0.309 nan 8.180 nan 0.000 0.677 42 E N 0.613 120.973 120.200 0.266 0.000 2.937 42 E HA -0.184 4.164 4.350 -0.003 0.000 0.152 42 E C 0.842 177.464 176.600 0.036 0.000 1.769 42 E CA 1.596 58.030 56.400 0.057 0.000 0.688 42 E CB -1.386 28.257 29.700 -0.094 0.000 1.091 42 E HN 0.698 nan 8.360 nan 0.000 0.362 43 G N 1.483 110.373 108.800 0.151 0.000 3.426 43 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.196 43 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.196 43 G C -0.086 175.057 174.900 0.404 0.000 1.763 43 G CA 0.043 45.235 45.100 0.154 0.000 1.210 43 G HN 0.268 nan 8.290 nan 0.000 0.472 44 K N 0.273 120.937 120.400 0.440 0.000 2.477 44 K HA 0.646 4.964 4.320 -0.003 0.000 0.255 44 K C -0.696 175.935 176.600 0.053 0.000 0.952 44 K CA -1.126 55.356 56.287 0.325 0.000 0.826 44 K CB 2.354 34.950 32.500 0.160 0.000 1.331 44 K HN 0.083 nan 8.250 nan 0.000 0.437 45 I N 2.770 123.113 120.570 -0.378 0.000 2.587 45 I HA 0.039 4.207 4.170 -0.003 0.000 0.284 45 I C 0.398 176.334 176.117 -0.303 0.000 1.134 45 I CA 0.588 61.564 61.300 -0.540 0.000 1.410 45 I CB -0.137 37.517 38.000 -0.576 0.000 1.392 45 I HN 0.487 nan 8.210 nan 0.000 0.545 46 E N 6.348 126.301 120.200 -0.413 0.000 2.244 46 E HA 0.518 4.866 4.350 -0.003 0.000 0.266 46 E C -0.588 175.676 176.600 -0.560 0.000 0.914 46 E CA -0.645 55.475 56.400 -0.467 0.000 0.794 46 E CB 2.270 31.589 29.700 -0.636 0.000 1.210 46 E HN 0.470 nan 8.360 nan 0.000 0.414 47 E N 1.349 121.278 120.200 -0.451 0.000 2.248 47 E HA 0.504 4.852 4.350 -0.003 0.000 0.267 47 E C -1.229 175.144 176.600 -0.378 0.000 0.877 47 E CA -0.833 55.231 56.400 -0.560 0.000 0.759 47 E CB 1.825 31.168 29.700 -0.596 0.000 1.182 47 E HN 0.432 nan 8.360 nan 0.000 0.418 48 D N 0.365 120.581 120.400 -0.307 0.000 2.683 48 D HA 0.105 4.743 4.640 -0.003 0.000 0.246 48 D C -1.192 175.051 176.300 -0.096 0.000 1.238 48 D CA -0.926 52.978 54.000 -0.160 0.000 0.759 48 D CB 0.794 41.532 40.800 -0.104 0.000 1.349 48 D HN 0.221 nan 8.370 nan 0.000 0.426 49 K N 0.367 120.725 120.400 -0.070 0.000 2.249 49 K HA 0.375 4.693 4.320 -0.003 0.000 0.280 49 K C -0.642 175.904 176.600 -0.091 0.000 1.033 49 K CA -0.153 56.099 56.287 -0.060 0.000 0.946 49 K CB 0.686 33.169 32.500 -0.028 0.000 1.005 49 K HN 0.496 nan 8.250 nan 0.000 0.469 50 E N 1.774 121.847 120.200 -0.210 0.000 2.423 50 E HA 0.354 4.702 4.350 -0.003 0.000 0.269 50 E C -1.355 174.900 176.600 -0.575 0.000 0.948 50 E CA -1.229 54.989 56.400 -0.304 0.000 0.802 50 E CB 2.222 31.794 29.700 -0.212 0.000 1.339 50 E HN 0.240 nan 8.360 nan 0.000 0.445 51 V N 1.212 120.820 119.914 -0.511 0.000 2.350 51 V HA 0.436 4.554 4.120 -0.003 0.000 0.285 51 V C 0.200 176.106 176.094 -0.313 0.000 1.014 51 V CA -0.718 61.208 62.300 -0.622 0.000 0.831 51 V CB 1.237 32.500 31.823 -0.934 0.000 1.000 51 V HN 0.740 nan 8.190 nan 0.000 0.433 52 G N 3.444 112.118 108.800 -0.209 0.000 2.390 52 G HA2 0.608 4.566 3.960 -0.003 0.000 0.270 52 G HA3 0.608 4.566 3.960 -0.003 0.000 0.270 52 G C -0.217 174.752 174.900 0.115 0.000 1.211 52 G CA 0.008 45.174 45.100 0.111 0.000 0.842 52 G HN 1.100 nan 8.290 nan 0.000 0.519 53 A N 2.471 125.357 122.820 0.109 0.000 2.319 53 A HA 0.685 5.003 4.320 -0.003 0.000 0.310 53 A C -0.351 177.413 177.584 0.299 0.000 1.152 53 A CA -0.598 51.560 52.037 0.203 0.000 0.783 53 A CB 0.911 20.089 19.000 0.296 0.000 1.184 53 A HN 0.640 nan 8.150 nan 0.000 0.474 54 I N 3.870 124.616 120.570 0.294 0.000 2.328 54 I HA 0.276 4.444 4.170 -0.003 0.000 0.287 54 I C -0.762 175.485 176.117 0.217 0.000 1.012 54 I CA -0.204 61.267 61.300 0.284 0.000 1.195 54 I CB 1.071 39.195 38.000 0.207 0.000 1.350 54 I HN 0.510 nan 8.210 nan 0.000 0.464 55 L N 6.681 128.033 121.223 0.216 0.000 2.317 55 L HA 0.509 4.847 4.340 -0.003 0.000 0.281 55 L C -0.552 176.428 176.870 0.184 0.000 1.024 55 L CA -0.978 53.977 54.840 0.192 0.000 0.810 55 L CB 1.293 43.468 42.059 0.192 0.000 1.240 55 L HN 0.391 nan 8.230 nan 0.000 0.427 56 K N 1.440 121.954 120.400 0.190 0.000 2.358 56 K HA 0.711 5.029 4.320 -0.003 0.000 0.260 56 K C -0.433 176.269 176.600 0.169 0.000 0.956 56 K CA -0.381 56.028 56.287 0.203 0.000 0.834 56 K CB 2.091 34.765 32.500 0.291 0.000 1.102 56 K HN 0.554 nan 8.250 nan 0.000 0.431 57 T N 0.600 115.242 114.554 0.146 0.000 2.671 57 T HA 0.451 4.799 4.350 -0.003 0.000 0.300 57 T C -1.080 173.676 174.700 0.093 0.000 1.238 57 T CA -0.865 61.297 62.100 0.103 0.000 1.020 57 T CB 0.781 69.712 68.868 0.106 0.000 1.503 57 T HN 0.521 nan 8.240 nan 0.000 0.497 58 R N 1.261 121.801 120.500 0.066 0.000 2.539 58 R HA 0.295 4.633 4.340 -0.003 0.000 0.275 58 R C 1.253 177.607 176.300 0.089 0.000 1.077 58 R CA -0.244 55.893 56.100 0.061 0.000 1.097 58 R CB 0.449 30.769 30.300 0.033 0.000 1.018 58 R HN 0.718 nan 8.270 nan 0.000 0.483 59 E N 1.228 121.472 120.200 0.074 0.000 2.085 59 E HA -0.237 4.111 4.350 -0.003 0.000 0.194 59 E C 0.969 177.640 176.600 0.119 0.000 0.994 59 E CA 1.816 58.263 56.400 0.078 0.000 0.801 59 E CB 0.019 29.745 29.700 0.043 0.000 0.743 59 E HN 0.630 nan 8.360 nan 0.000 0.453 60 D N 0.051 120.506 120.400 0.092 0.000 2.363 60 D HA -0.099 4.539 4.640 -0.003 0.000 0.226 60 D C 1.330 177.691 176.300 0.100 0.000 1.020 60 D CA 0.421 54.477 54.000 0.093 0.000 0.892 60 D CB -0.118 40.716 40.800 0.057 0.000 0.900 60 D HN 0.213 nan 8.370 nan 0.000 0.531 61 L N -0.708 120.586 121.223 0.119 0.000 2.640 61 L HA 0.208 4.546 4.340 -0.003 0.000 0.230 61 L C 1.876 178.838 176.870 0.153 0.000 1.123 61 L CA -0.521 54.378 54.840 0.099 0.000 0.900 61 L CB -0.158 41.944 42.059 0.072 0.000 1.146 61 L HN 0.212 nan 8.230 nan 0.000 0.484 62 W N 1.967 123.278 121.300 0.018 0.000 2.315 62 W HA -0.242 4.416 4.660 -0.002 0.000 0.323 62 W C 1.808 178.339 176.519 0.019 0.000 1.233 62 W CA 1.569 58.927 57.345 0.023 0.000 1.267 62 W CB 0.139 29.612 29.460 0.023 0.000 1.160 62 W HN 0.165 nan 8.180 nan 0.000 0.474 63 E N 0.435 120.475 120.200 -0.267 0.000 2.077 63 E HA -0.254 4.095 4.350 -0.003 0.000 0.193 63 E C 1.899 178.320 176.600 -0.300 0.000 0.989 63 E CA 1.674 57.811 56.400 -0.438 0.000 0.800 63 E CB -0.731 28.863 29.700 -0.177 0.000 0.746 63 E HN 0.568 nan 8.360 nan 0.000 0.452 64 E N 0.338 120.448 120.200 -0.150 0.000 2.072 64 E HA -0.163 4.185 4.350 -0.003 0.000 0.191 64 E C 2.174 178.704 176.600 -0.118 0.000 0.985 64 E CA 0.489 56.825 56.400 -0.106 0.000 0.801 64 E CB -0.002 29.669 29.700 -0.048 0.000 0.750 64 E HN 0.051 nan 8.360 nan 0.000 0.452 65 L N 1.740 122.899 121.223 -0.107 0.000 2.017 65 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 65 L C 2.289 179.065 176.870 -0.157 0.000 1.073 65 L CA 2.005 56.804 54.840 -0.069 0.000 0.745 65 L CB -0.502 41.577 42.059 0.034 0.000 0.894 65 L HN -0.039 nan 8.230 nan 0.000 0.432 66 K N -0.636 119.530 120.400 -0.390 0.000 2.032 66 K HA -0.293 4.025 4.320 -0.003 0.000 0.209 66 K C 2.137 178.575 176.600 -0.269 0.000 1.048 66 K CA 1.894 57.886 56.287 -0.492 0.000 0.927 66 K CB -0.193 31.693 32.500 -1.024 0.000 0.712 66 K HN 0.432 nan 8.250 nan 0.000 0.441 67 E N 0.755 120.813 120.200 -0.236 0.000 2.051 67 E HA -0.205 4.143 4.350 -0.003 0.000 0.192 67 E C 2.026 178.577 176.600 -0.081 0.000 0.991 67 E CA 1.346 57.662 56.400 -0.139 0.000 0.799 67 E CB -0.183 29.446 29.700 -0.119 0.000 0.748 67 E HN 0.159 nan 8.360 nan 0.000 0.449 68 R N 0.420 120.879 120.500 -0.068 0.000 2.091 68 R HA 0.003 4.341 4.340 -0.003 0.000 0.238 68 R C 2.295 178.596 176.300 0.003 0.000 1.136 68 R CA 1.680 57.764 56.100 -0.026 0.000 0.959 68 R CB -0.742 29.548 30.300 -0.017 0.000 0.856 68 R HN 0.389 nan 8.270 nan 0.000 0.437 69 I N 0.271 120.843 120.570 0.004 0.000 2.286 69 I HA -0.280 3.888 4.170 -0.003 0.000 0.248 69 I C 2.040 178.196 176.117 0.066 0.000 1.115 69 I CA 1.418 62.755 61.300 0.061 0.000 1.392 69 I CB -0.217 37.821 38.000 0.064 0.000 1.065 69 I HN 0.162 nan 8.210 nan 0.000 0.418 70 K N 0.706 121.107 120.400 0.002 0.000 2.057 70 K HA -0.192 4.126 4.320 -0.003 0.000 0.207 70 K C 1.986 178.608 176.600 0.037 0.000 1.049 70 K CA 1.450 57.739 56.287 0.004 0.000 0.931 70 K CB -0.105 32.375 32.500 -0.034 0.000 0.714 70 K HN 0.358 nan 8.250 nan 0.000 0.440 71 E N 0.513 120.727 120.200 0.023 0.000 2.106 71 E HA -0.133 4.215 4.350 -0.003 0.000 0.192 71 E C 1.809 178.436 176.600 0.045 0.000 0.984 71 E CA 0.951 57.367 56.400 0.026 0.000 0.806 71 E CB 0.066 29.771 29.700 0.008 0.000 0.750 71 E HN 0.257 nan 8.360 nan 0.000 0.458 72 L N -0.150 121.109 121.223 0.060 0.000 2.416 72 L HA 0.085 4.424 4.340 -0.003 0.000 0.216 72 L C 1.305 178.223 176.870 0.080 0.000 1.098 72 L CA -0.090 54.784 54.840 0.057 0.000 0.840 72 L CB -0.207 41.880 42.059 0.046 0.000 0.981 72 L HN 0.178 nan 8.230 nan 0.000 0.462 73 H N 3.110 122.205 119.070 0.042 0.000 2.848 73 H HA 0.042 4.596 4.556 -0.003 0.000 0.341 73 H C -1.388 173.948 175.328 0.013 0.000 1.060 73 H CA -1.135 54.932 56.048 0.032 0.000 1.444 73 H CB 1.629 31.360 29.762 -0.053 0.000 1.446 73 H HN -0.060 nan 8.280 nan 0.000 0.583 74 P HA -0.149 nan 4.420 nan 0.000 0.217 74 P C -0.018 177.430 177.300 0.246 0.000 1.150 74 P CA 1.050 64.194 63.100 0.074 0.000 0.832 74 P CB 0.136 31.793 31.700 -0.073 0.000 0.787 75 Y N 1.082 121.595 120.300 0.355 0.000 2.411 75 Y HA 0.038 4.586 4.550 -0.003 0.000 0.333 75 Y C 1.783 177.701 175.900 0.031 0.000 1.186 75 Y CA -0.723 57.446 58.100 0.115 0.000 1.381 75 Y CB -0.282 38.145 38.460 -0.055 0.000 1.273 75 Y HN -0.139 nan 8.280 nan 0.000 0.546 76 D N 1.218 121.726 120.400 0.180 0.000 2.183 76 D HA -0.036 4.602 4.640 -0.003 0.000 0.203 76 D C -0.032 176.284 176.300 0.027 0.000 0.969 76 D CA 1.206 55.258 54.000 0.087 0.000 0.842 76 D CB 0.252 41.095 40.800 0.072 0.000 0.957 76 D HN 0.201 nan 8.370 nan 0.000 0.484 77 V N 3.358 123.269 119.914 -0.005 0.000 2.315 77 V HA 0.235 4.353 4.120 -0.003 0.000 0.265 77 V C -2.145 173.870 176.094 -0.133 0.000 1.019 77 V CA -1.169 61.093 62.300 -0.062 0.000 0.824 77 V CB 1.300 33.091 31.823 -0.053 0.000 1.072 77 V HN -0.001 nan 8.190 nan 0.000 0.448 78 P HA 0.556 nan 4.420 nan 0.000 0.278 78 P C -0.506 176.638 177.300 -0.261 0.000 1.266 78 P CA -0.428 62.438 63.100 -0.389 0.000 0.807 78 P CB 1.608 32.679 31.700 -1.048 0.000 1.094 79 A N 1.432 124.105 122.820 -0.245 0.000 2.289 79 A HA 0.576 4.894 4.320 -0.003 0.000 0.298 79 A C 0.020 177.543 177.584 -0.102 0.000 1.208 79 A CA -0.599 51.359 52.037 -0.131 0.000 0.845 79 A CB -0.482 18.449 19.000 -0.115 0.000 1.125 79 A HN 0.459 nan 8.150 nan 0.000 0.517 80 I N 4.134 124.711 120.570 0.013 0.000 2.521 80 I HA 0.290 4.459 4.170 -0.003 0.000 0.277 80 I C -0.946 175.341 176.117 0.284 0.000 1.054 80 I CA 0.083 61.456 61.300 0.122 0.000 1.117 80 I CB 1.043 39.092 38.000 0.082 0.000 1.217 80 I HN 0.483 nan 8.210 nan 0.000 0.469 81 I N 5.424 126.137 120.570 0.238 0.000 2.354 81 I HA 0.411 4.579 4.170 -0.003 0.000 0.292 81 I C 0.216 176.371 176.117 0.064 0.000 0.989 81 I CA -0.531 60.872 61.300 0.172 0.000 1.188 81 I CB 1.604 39.707 38.000 0.172 0.000 1.342 81 I HN 0.518 nan 8.210 nan 0.000 0.457 82 R N 7.368 127.741 120.500 -0.213 0.000 2.255 82 R HA 0.553 4.891 4.340 -0.003 0.000 0.326 82 R C -1.307 174.823 176.300 -0.285 0.000 0.986 82 R CA -0.527 55.278 56.100 -0.492 0.000 0.847 82 R CB 0.813 30.288 30.300 -1.374 0.000 1.111 82 R HN 0.490 nan 8.270 nan 0.000 0.452 83 I N 4.335 124.800 120.570 -0.175 0.000 2.410 83 I HA 0.226 4.394 4.170 -0.003 0.000 0.286 83 I C -0.497 175.554 176.117 -0.109 0.000 1.009 83 I CA -0.890 60.338 61.300 -0.120 0.000 1.111 83 I CB 1.508 39.465 38.000 -0.071 0.000 1.262 83 I HN 0.604 nan 8.210 nan 0.000 0.443 84 D N 5.286 125.619 120.400 -0.112 0.000 2.382 84 D HA 0.166 4.804 4.640 -0.003 0.000 0.245 84 D C 0.054 176.330 176.300 -0.041 0.000 1.120 84 D CA -0.045 53.908 54.000 -0.079 0.000 0.890 84 D CB 2.074 42.828 40.800 -0.077 0.000 1.201 84 D HN 0.084 nan 8.370 nan 0.000 0.433 85 V N 3.221 123.126 119.914 -0.015 0.000 2.406 85 V HA 0.009 4.127 4.120 -0.003 0.000 0.272 85 V C 1.262 177.357 176.094 0.002 0.000 1.043 85 V CA -0.268 62.033 62.300 0.001 0.000 0.915 85 V CB 1.332 33.174 31.823 0.031 0.000 0.988 85 V HN 0.460 nan 8.190 nan 0.000 0.466 86 D N 2.521 122.919 120.400 -0.004 0.000 2.224 86 D HA 0.006 4.644 4.640 -0.003 0.000 0.205 86 D C 0.312 176.617 176.300 0.007 0.000 0.965 86 D CA 1.183 55.182 54.000 -0.002 0.000 0.852 86 D CB 0.577 41.371 40.800 -0.009 0.000 0.947 86 D HN 0.634 nan 8.370 nan 0.000 0.494 87 D N -0.930 119.477 120.400 0.012 0.000 2.648 87 D HA 0.330 4.968 4.640 -0.003 0.000 0.244 87 D C -1.782 174.536 176.300 0.030 0.000 1.244 87 D CA -0.617 53.396 54.000 0.022 0.000 0.772 87 D CB 2.298 43.106 40.800 0.014 0.000 1.379 87 D HN -0.172 nan 8.370 nan 0.000 0.428 88 V N 1.604 121.546 119.914 0.047 0.000 3.204 88 V HA 0.487 4.605 4.120 -0.003 0.000 0.298 88 V C -1.491 174.651 176.094 0.079 0.000 1.328 88 V CA -0.866 61.473 62.300 0.065 0.000 1.035 88 V CB 2.135 34.033 31.823 0.124 0.000 1.095 88 V HN 0.746 nan 8.190 nan 0.000 0.442 89 N N 2.875 121.623 118.700 0.081 0.000 2.483 89 N HA 0.025 4.763 4.740 -0.003 0.000 0.264 89 N C 0.531 176.121 175.510 0.134 0.000 1.197 89 N CA 0.353 53.455 53.050 0.087 0.000 0.927 89 N CB 1.507 40.032 38.487 0.064 0.000 1.065 89 N HN 0.864 nan 8.380 nan 0.000 0.461 90 E N 1.576 121.834 120.200 0.095 0.000 2.097 90 E HA -0.223 4.125 4.350 -0.003 0.000 0.196 90 E C 0.432 177.096 176.600 0.105 0.000 1.000 90 E CA 1.619 58.074 56.400 0.092 0.000 0.804 90 E CB -0.044 29.693 29.700 0.061 0.000 0.740 90 E HN 0.602 nan 8.360 nan 0.000 0.454 91 D N -1.130 119.334 120.400 0.107 0.000 2.178 91 D HA -0.156 4.482 4.640 -0.003 0.000 0.202 91 D C 1.560 177.949 176.300 0.149 0.000 0.974 91 D CA 0.897 54.962 54.000 0.107 0.000 0.841 91 D CB -0.350 40.500 40.800 0.083 0.000 0.953 91 D HN 0.335 nan 8.370 nan 0.000 0.478 92 Y N 0.900 121.248 120.300 0.080 0.000 2.220 92 Y HA -0.108 4.440 4.550 -0.002 0.000 0.291 92 Y C 2.049 178.083 175.900 0.224 0.000 1.129 92 Y CA 0.760 58.934 58.100 0.123 0.000 1.161 92 Y CB -0.271 38.220 38.460 0.051 0.000 0.997 92 Y HN -0.085 nan 8.280 nan 0.000 0.522 93 L N 1.159 122.478 121.223 0.161 0.000 2.042 93 L HA -0.201 4.137 4.340 -0.003 0.000 0.210 93 L C 2.105 178.984 176.870 0.015 0.000 1.076 93 L CA 1.894 56.784 54.840 0.083 0.000 0.749 93 L CB -0.828 41.300 42.059 0.114 0.000 0.893 93 L HN 0.131 nan 8.230 nan 0.000 0.432 94 K N -1.475 118.954 120.400 0.049 0.000 2.063 94 K HA -0.267 4.052 4.320 -0.003 0.000 0.208 94 K C 1.962 178.579 176.600 0.028 0.000 1.048 94 K CA 2.075 58.385 56.287 0.038 0.000 0.928 94 K CB -0.630 31.905 32.500 0.058 0.000 0.713 94 K HN 0.544 nan 8.250 nan 0.000 0.442 95 W N 2.007 123.212 121.300 -0.158 0.000 2.355 95 W HA -0.190 4.468 4.660 -0.003 0.000 0.309 95 W C 1.850 178.236 176.519 -0.223 0.000 1.206 95 W CA 1.189 58.424 57.345 -0.183 0.000 1.284 95 W CB -0.414 28.912 29.460 -0.223 0.000 1.145 95 W HN 0.023 nan 8.180 nan 0.000 0.502 96 L N 0.495 121.574 121.223 -0.239 0.000 2.079 96 L HA -0.203 4.135 4.340 -0.003 0.000 0.210 96 L C 2.324 179.002 176.870 -0.319 0.000 1.081 96 L CA 1.964 56.557 54.840 -0.413 0.000 0.752 96 L CB -0.516 41.423 42.059 -0.200 0.000 0.896 96 L HN 0.102 nan 8.230 nan 0.000 0.433 97 I N -0.151 120.307 120.570 -0.188 0.000 2.202 97 I HA -0.289 3.880 4.170 -0.003 0.000 0.242 97 I C 2.422 178.440 176.117 -0.164 0.000 1.091 97 I CA 1.509 62.733 61.300 -0.127 0.000 1.368 97 I CB -0.282 37.678 38.000 -0.065 0.000 1.058 97 I HN 0.289 nan 8.210 nan 0.000 0.410 98 E N 0.381 120.465 120.200 -0.193 0.000 2.110 98 E HA -0.216 4.132 4.350 -0.003 0.000 0.193 98 E C 1.922 178.366 176.600 -0.260 0.000 0.988 98 E CA 0.933 57.219 56.400 -0.190 0.000 0.804 98 E CB -0.008 29.595 29.700 -0.161 0.000 0.745 98 E HN 0.422 nan 8.360 nan 0.000 0.458 99 E N 0.421 120.359 120.200 -0.437 0.000 2.358 99 E HA -0.038 4.310 4.350 -0.003 0.000 0.195 99 E C 1.008 177.435 176.600 -0.289 0.000 1.010 99 E CA 0.687 56.814 56.400 -0.455 0.000 0.856 99 E CB 0.194 29.394 29.700 -0.834 0.000 0.795 99 E HN 0.303 nan 8.360 nan 0.000 0.504 100 T N -1.599 112.816 114.554 -0.231 0.000 2.910 100 T HA 0.397 4.745 4.350 -0.003 0.000 0.279 100 T C 0.521 175.165 174.700 -0.094 0.000 0.989 100 T CA -0.918 61.098 62.100 -0.140 0.000 0.968 100 T CB 1.939 70.741 68.868 -0.109 0.000 1.135 100 T HN -0.258 nan 8.240 nan 0.000 0.562 101 K N 0.000 120.364 120.400 -0.060 0.000 2.780 101 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 101 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 101 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 101 K HN 0.000 nan 8.250 nan 0.000 0.543