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 3b4v_1_F DATA FIRST_RESID 1 DATA SEQUENCE GLEcXGXVNI ccKKQFFVSF KDIGWNDWII APSGYHANYc EGEcPSHIAG DATA SEQUENCE TSGSSLSFHS TVINHYRMRG HSPFANLKSC cVPTKLRPMS MLYYDDGQNI DATA SEQUENCE IKKDIQNMIV EEcGcS 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.106 45.100 0.011 0.000 0.502 2 L N 1.812 123.034 121.223 -0.001 0.000 2.322 2 L HA 0.822 5.164 4.340 0.002 0.000 0.279 2 L C 0.196 177.056 176.870 -0.017 0.000 1.036 2 L CA -0.418 54.417 54.840 -0.008 0.000 0.807 2 L CB 1.440 43.493 42.059 -0.009 0.000 1.226 2 L HN 0.265 nan 8.230 nan 0.000 0.433 3 E N 2.264 122.453 120.200 -0.019 0.000 2.199 3 E HA 0.556 4.907 4.350 0.002 0.000 0.269 3 E C -0.315 176.266 176.600 -0.031 0.000 0.899 3 E CA -0.633 55.751 56.400 -0.028 0.000 0.772 3 E CB 0.859 30.546 29.700 -0.022 0.000 1.155 3 E HN 0.847 nan 8.360 nan 0.000 0.408 9 N N 2.898 121.590 118.700 -0.012 0.000 3.115 9 N HA 0.263 5.005 4.740 0.002 0.000 0.305 9 N C -0.349 175.153 175.510 -0.013 0.000 1.305 9 N CA 0.390 53.432 53.050 -0.013 0.000 1.154 9 N CB 0.781 39.263 38.487 -0.009 0.000 1.454 9 N HN 0.572 nan 8.380 nan 0.000 0.551 10 I N 0.764 121.325 120.570 -0.015 0.000 2.396 10 I HA 0.023 4.194 4.170 0.002 0.000 0.292 10 I C 1.219 177.326 176.117 -0.016 0.000 0.999 10 I CA -1.092 60.199 61.300 -0.014 0.000 1.310 10 I CB 1.113 39.105 38.000 -0.012 0.000 1.404 10 I HN 0.186 nan 8.210 nan 0.000 0.496 11 c N 8.198 126.792 118.600 -0.010 0.000 1.849 11 c HA 0.026 4.597 4.570 0.002 0.000 0.424 11 c C 0.708 174.786 174.090 -0.020 0.000 1.528 11 c CA -0.227 56.096 56.329 -0.011 0.000 1.490 11 c CB -2.466 40.046 42.510 0.003 0.000 2.760 11 c HN 0.927 nan 8.230 nan 0.000 0.603 12 c N 5.045 123.620 118.600 -0.041 0.000 3.311 12 c HA 0.611 5.183 4.570 0.002 0.000 0.325 12 c C -0.651 173.384 174.090 -0.093 0.000 1.352 12 c CA -1.306 54.991 56.329 -0.053 0.000 1.308 12 c CB 1.175 43.653 42.510 -0.053 0.000 1.619 12 c HN 0.967 nan 8.230 nan 0.000 0.469 13 K N 1.501 121.852 120.400 -0.083 0.000 2.312 13 K HA 0.359 4.680 4.320 0.002 0.000 0.287 13 K C -0.384 176.118 176.600 -0.164 0.000 1.062 13 K CA 0.109 56.329 56.287 -0.112 0.000 0.934 13 K CB 0.387 32.859 32.500 -0.048 0.000 1.027 13 K HN 0.724 nan 8.250 nan 0.000 0.478 14 K N 3.459 123.664 120.400 -0.325 0.000 2.159 14 K HA 0.153 4.474 4.320 0.002 0.000 0.266 14 K C -0.375 176.139 176.600 -0.143 0.000 0.975 14 K CA -0.909 55.183 56.287 -0.325 0.000 0.865 14 K CB 1.460 33.585 32.500 -0.624 0.000 1.087 14 K HN 0.528 nan 8.250 nan 0.000 0.446 15 Q N 2.094 121.905 119.800 0.018 0.000 2.311 15 Q HA 0.113 4.455 4.340 0.002 0.000 0.272 15 Q C -0.868 175.366 176.000 0.389 0.000 1.012 15 Q CA 0.601 56.510 55.803 0.176 0.000 0.891 15 Q CB 0.279 29.096 28.738 0.132 0.000 1.201 15 Q HN 0.406 nan 8.270 nan 0.000 0.391 16 F N 3.552 123.650 119.950 0.247 0.000 2.607 16 F HA 0.313 4.841 4.527 0.002 0.000 0.322 16 F C -1.765 174.047 175.800 0.020 0.000 1.176 16 F CA -1.625 56.490 58.000 0.192 0.000 0.977 16 F CB 0.938 40.092 39.000 0.257 0.000 1.242 16 F HN 0.427 nan 8.300 nan 0.000 0.465 17 F N 7.536 126.994 119.950 -0.821 0.000 2.420 17 F HA 0.590 5.118 4.527 0.002 0.000 0.352 17 F C -0.646 174.425 175.800 -1.215 0.000 1.108 17 F CA -0.650 56.710 58.000 -1.066 0.000 1.162 17 F CB 0.829 39.277 39.000 -0.920 0.000 1.118 17 F HN 0.339 nan 8.300 nan 0.000 0.510 18 V N 3.444 122.421 119.914 -1.561 0.000 2.483 18 V HA 0.637 4.758 4.120 0.002 0.000 0.295 18 V C -0.385 174.946 176.094 -1.273 0.000 1.035 18 V CA -0.580 60.997 62.300 -1.206 0.000 0.896 18 V CB 1.174 32.483 31.823 -0.856 0.000 0.986 18 V HN 0.808 nan 8.190 nan 0.000 0.447 19 S N 3.861 119.115 115.700 -0.743 0.000 2.442 19 S HA 0.530 5.001 4.470 0.002 0.000 0.297 19 S C 0.409 174.819 174.600 -0.317 0.000 1.131 19 S CA -0.588 57.315 58.200 -0.495 0.000 1.092 19 S CB 0.552 63.651 63.200 -0.167 0.000 0.998 19 S HN 0.666 nan 8.310 nan 0.000 0.478 20 F N 2.887 122.766 119.950 -0.117 0.000 2.365 20 F HA -0.002 4.526 4.527 0.002 0.000 0.300 20 F C 2.336 178.103 175.800 -0.054 0.000 1.090 20 F CA 0.501 58.469 58.000 -0.054 0.000 1.408 20 F CB 0.044 39.096 39.000 0.086 0.000 1.060 20 F HN 0.514 nan 8.300 nan 0.000 0.534 21 K N 1.065 121.536 120.400 0.118 0.000 2.002 21 K HA -0.181 4.141 4.320 0.002 0.000 0.209 21 K C 1.487 178.081 176.600 -0.010 0.000 1.048 21 K CA 1.982 58.305 56.287 0.060 0.000 0.930 21 K CB -0.572 31.957 32.500 0.049 0.000 0.714 21 K HN 0.026 nan 8.250 nan 0.000 0.438 22 D N 0.250 120.616 120.400 -0.056 0.000 2.097 22 D HA -0.143 4.499 4.640 0.002 0.000 0.195 22 D C 2.014 178.229 176.300 -0.141 0.000 0.989 22 D CA 1.587 55.533 54.000 -0.090 0.000 0.827 22 D CB -0.192 40.544 40.800 -0.106 0.000 0.966 22 D HN 0.302 nan 8.370 nan 0.000 0.456 23 I N 0.004 120.439 120.570 -0.226 0.000 2.361 23 I HA -0.119 4.052 4.170 0.002 0.000 0.251 23 I C 1.613 177.503 176.117 -0.378 0.000 1.133 23 I CA 1.221 62.266 61.300 -0.424 0.000 1.413 23 I CB -0.203 37.328 38.000 -0.780 0.000 1.073 23 I HN 0.151 nan 8.210 nan 0.000 0.424 24 G N -0.821 107.869 108.800 -0.184 0.000 2.135 24 G HA2 -0.189 3.773 3.960 0.002 0.000 0.183 24 G HA3 -0.189 3.773 3.960 0.002 0.000 0.183 24 G C 0.018 174.994 174.900 0.126 0.000 1.004 24 G CA -0.360 44.718 45.100 -0.037 0.000 0.677 24 G HN 0.285 nan 8.290 nan 0.000 0.512 25 W N 1.303 122.547 121.300 -0.094 0.000 3.005 25 W HA 0.278 4.939 4.660 0.002 0.000 0.374 25 W C 1.501 177.949 176.519 -0.119 0.000 1.076 25 W CA -0.219 57.004 57.345 -0.203 0.000 1.794 25 W CB -0.651 28.675 29.460 -0.224 0.000 1.113 25 W HN 0.506 nan 8.180 nan 0.000 0.584 26 N N 1.074 119.891 118.700 0.194 0.000 2.512 26 N HA -0.152 4.590 4.740 0.002 0.000 0.183 26 N C 0.807 176.429 175.510 0.188 0.000 1.073 26 N CA 1.498 54.666 53.050 0.198 0.000 0.911 26 N CB -0.573 38.026 38.487 0.187 0.000 0.964 26 N HN 0.201 nan 8.380 nan 0.000 0.447 27 D N -0.268 120.222 120.400 0.150 0.000 2.162 27 D HA -0.137 4.504 4.640 0.002 0.000 0.203 27 D C 1.255 177.843 176.300 0.481 0.000 0.967 27 D CA 0.531 54.670 54.000 0.231 0.000 0.840 27 D CB -0.693 40.190 40.800 0.138 0.000 0.972 27 D HN 0.219 nan 8.370 nan 0.000 0.482 28 W N 1.007 122.399 121.300 0.153 0.000 2.576 28 W HA 0.356 5.017 4.660 0.002 0.000 0.275 28 W C 0.790 177.389 176.519 0.133 0.000 1.241 28 W CA -0.697 56.750 57.345 0.170 0.000 1.328 28 W CB -0.338 29.123 29.460 0.002 0.000 1.092 28 W HN -0.125 nan 8.180 nan 0.000 0.586 29 I N 1.298 122.015 120.570 0.245 0.000 2.297 29 I HA 0.051 4.223 4.170 0.002 0.000 0.291 29 I C 1.220 177.400 176.117 0.105 0.000 1.033 29 I CA -0.269 61.079 61.300 0.080 0.000 1.253 29 I CB 1.048 38.925 38.000 -0.204 0.000 1.396 29 I HN -0.249 nan 8.210 nan 0.000 0.476 30 I N 5.307 125.885 120.570 0.013 0.000 2.233 30 I HA 0.013 4.185 4.170 0.002 0.000 0.243 30 I C 1.074 177.228 176.117 0.062 0.000 1.093 30 I CA 0.727 62.015 61.300 -0.019 0.000 1.380 30 I CB 0.033 37.893 38.000 -0.233 0.000 1.067 30 I HN 0.635 nan 8.210 nan 0.000 0.413 31 A N 0.463 123.325 122.820 0.071 0.000 2.547 31 A HA 0.638 4.959 4.320 0.002 0.000 0.297 31 A C -2.698 174.980 177.584 0.157 0.000 1.056 31 A CA -1.046 51.064 52.037 0.121 0.000 0.688 31 A CB 1.032 20.078 19.000 0.077 0.000 1.282 31 A HN -0.164 nan 8.150 nan 0.000 0.400 32 P HA 0.264 nan 4.420 nan 0.000 0.279 32 P C 0.833 178.340 177.300 0.345 0.000 1.276 32 P CA 0.006 63.254 63.100 0.245 0.000 0.801 32 P CB 1.126 32.964 31.700 0.229 0.000 1.127 33 S N -1.384 114.471 115.700 0.257 0.000 2.481 33 S HA 0.258 4.729 4.470 0.002 0.000 0.231 33 S C 1.017 175.674 174.600 0.094 0.000 0.996 33 S CA 0.655 59.005 58.200 0.249 0.000 0.942 33 S CB -0.875 62.433 63.200 0.180 0.000 0.768 33 S HN 0.869 nan 8.310 nan 0.000 0.520 34 G N -0.188 108.555 108.800 -0.095 0.000 2.349 34 G HA2 0.502 4.464 3.960 0.002 0.000 0.294 34 G HA3 0.502 4.464 3.960 0.002 0.000 0.294 34 G C -1.744 172.820 174.900 -0.559 0.000 1.380 34 G CA -0.432 44.197 45.100 -0.785 0.000 0.811 34 G HN 0.740 nan 8.290 nan 0.000 0.519 35 Y N -2.042 117.502 120.300 -1.260 0.000 2.713 35 Y HA 0.728 5.279 4.550 0.002 0.000 0.335 35 Y C -1.245 174.278 175.900 -0.627 0.000 1.222 35 Y CA -1.564 56.179 58.100 -0.594 0.000 1.061 35 Y CB 0.643 38.965 38.460 -0.229 0.000 1.314 35 Y HN 0.617 nan 8.280 nan 0.000 0.453 36 H N 1.740 120.713 119.070 -0.161 0.000 3.008 36 H HA 0.597 5.155 4.556 0.003 0.000 0.268 36 H C 0.619 175.804 175.328 -0.238 0.000 1.323 36 H CA 0.528 56.478 56.048 -0.162 0.000 1.401 36 H CB 1.313 31.125 29.762 0.084 0.000 1.556 36 H HN 0.856 nan 8.280 nan 0.000 0.502 37 A N 3.331 125.834 122.820 -0.528 0.000 1.970 37 A HA -0.048 4.273 4.320 0.002 0.000 0.216 37 A C 0.763 178.403 177.584 0.094 0.000 1.170 37 A CA 0.147 52.025 52.037 -0.265 0.000 0.645 37 A CB -0.020 18.723 19.000 -0.427 0.000 0.816 37 A HN 0.833 nan 8.150 nan 0.000 0.447 38 N N -2.500 116.312 118.700 0.187 0.000 6.114 38 N HA -0.184 4.557 4.740 0.002 0.000 0.393 38 N C -0.452 175.271 175.510 0.356 0.000 0.998 38 N CA 1.749 54.972 53.050 0.287 0.000 2.178 38 N CB -0.943 37.640 38.487 0.160 0.000 0.678 38 N HN 0.971 nan 8.380 nan 0.000 0.598 39 Y N -3.830 116.517 120.300 0.079 0.000 2.689 39 Y HA 0.708 5.260 4.550 0.004 0.000 0.333 39 Y C -1.062 174.847 175.900 0.014 0.000 1.208 39 Y CA -1.331 56.785 58.100 0.027 0.000 1.055 39 Y CB 0.735 39.173 38.460 -0.036 0.000 1.304 39 Y HN 0.651 nan 8.280 nan 0.000 0.455 40 c N 1.875 120.516 118.600 0.069 0.000 2.295 40 c HA 0.731 5.302 4.570 0.002 0.000 0.331 40 c C -0.252 173.852 174.090 0.024 0.000 1.280 40 c CA -0.159 56.160 56.329 -0.018 0.000 1.746 40 c CB -0.020 42.511 42.510 0.036 0.000 2.328 40 c HN 0.824 nan 8.230 nan 0.000 0.521 41 E N 0.871 121.030 120.200 -0.068 0.000 2.390 41 E HA 0.649 5.000 4.350 0.002 0.000 0.277 41 E C -0.351 176.236 176.600 -0.022 0.000 0.939 41 E CA -0.137 56.261 56.400 -0.003 0.000 0.769 41 E CB 2.268 31.978 29.700 0.015 0.000 1.251 41 E HN 1.147 nan 8.360 nan 0.000 0.450 42 G N 1.902 110.703 108.800 0.002 0.000 2.347 42 G HA2 0.013 3.974 3.960 0.002 0.000 0.477 42 G HA3 0.013 3.974 3.960 0.002 0.000 0.477 42 G C -1.475 173.427 174.900 0.003 0.000 1.349 42 G CA -0.970 44.127 45.100 -0.004 0.000 1.000 42 G HN 0.370 nan 8.290 nan 0.000 0.605 43 E N -0.896 119.303 120.200 -0.002 0.000 2.313 43 E HA 0.559 4.911 4.350 0.002 0.000 0.276 43 E C 0.022 176.622 176.600 -0.000 0.000 1.031 43 E CA -0.197 56.202 56.400 -0.002 0.000 0.857 43 E CB 1.437 31.131 29.700 -0.010 0.000 1.040 43 E HN 0.638 nan 8.360 nan 0.000 0.408 44 c N 2.966 121.569 118.600 0.005 0.000 2.486 44 c HA 0.521 5.092 4.570 0.002 0.000 0.348 44 c C -2.128 171.963 174.090 0.001 0.000 1.203 44 c CA -1.460 54.874 56.329 0.009 0.000 1.911 44 c CB 1.133 43.658 42.510 0.024 0.000 2.340 44 c HN 0.576 nan 8.230 nan 0.000 0.511 45 P HA 0.227 nan 4.420 nan 0.000 0.271 45 P C -0.378 176.919 177.300 -0.004 0.000 1.216 45 P CA 0.343 63.438 63.100 -0.007 0.000 0.771 45 P CB 0.664 32.364 31.700 0.000 0.000 0.864 46 S N 1.247 116.926 115.700 -0.036 0.000 3.206 46 S HA 0.246 4.718 4.470 0.002 0.000 0.261 46 S C 1.286 175.871 174.600 -0.026 0.000 1.020 46 S CA -0.372 57.808 58.200 -0.032 0.000 1.078 46 S CB 0.128 63.264 63.200 -0.107 0.000 1.301 46 S HN 0.626 nan 8.310 nan 0.000 0.677 47 H N 0.148 119.223 119.070 0.007 0.000 2.535 47 H HA 0.336 4.894 4.556 0.003 0.000 0.273 47 H C 0.393 175.720 175.328 -0.001 0.000 0.983 47 H CA 0.072 56.121 56.048 0.002 0.000 1.238 47 H CB -0.496 29.267 29.762 0.003 0.000 1.412 47 H HN 0.407 nan 8.280 nan 0.000 0.562 48 I N 2.744 123.081 120.570 -0.389 0.000 2.505 48 I HA 0.112 4.284 4.170 0.002 0.000 0.287 48 I C 0.642 176.703 176.117 -0.093 0.000 1.104 48 I CA -0.336 60.837 61.300 -0.212 0.000 1.387 48 I CB 0.754 38.599 38.000 -0.257 0.000 1.404 48 I HN 0.191 nan 8.210 nan 0.000 0.528 49 A N 5.620 128.417 122.820 -0.040 0.000 2.545 49 A HA 0.478 4.800 4.320 0.002 0.000 0.253 49 A C 0.642 178.209 177.584 -0.030 0.000 1.074 49 A CA 0.192 52.214 52.037 -0.025 0.000 0.760 49 A CB -0.271 18.723 19.000 -0.010 0.000 1.005 49 A HN 0.938 nan 8.150 nan 0.000 0.506 50 G N 1.430 110.213 108.800 -0.027 0.000 2.704 50 G HA2 0.430 4.392 3.960 0.002 0.000 0.280 50 G HA3 0.430 4.392 3.960 0.002 0.000 0.280 50 G C 0.476 175.364 174.900 -0.019 0.000 1.499 50 G CA 0.374 45.459 45.100 -0.025 0.000 1.146 50 G HN 1.100 nan 8.290 nan 0.000 0.558 51 T N -1.397 113.148 114.554 -0.016 0.000 3.113 51 T HA 0.205 4.557 4.350 0.002 0.000 0.263 51 T C 1.703 176.396 174.700 -0.012 0.000 1.143 51 T CA 1.589 63.681 62.100 -0.013 0.000 1.090 51 T CB 0.200 69.061 68.868 -0.011 0.000 0.922 51 T HN 0.838 nan 8.240 nan 0.000 0.521 52 S N -0.075 115.617 115.700 -0.013 0.000 2.749 52 S HA 0.679 5.150 4.470 0.002 0.000 0.246 52 S C 0.899 175.492 174.600 -0.012 0.000 1.023 52 S CA -0.329 57.864 58.200 -0.011 0.000 1.012 52 S CB 0.066 63.259 63.200 -0.011 0.000 0.942 52 S HN 0.695 nan 8.310 nan 0.000 0.531 53 G N 0.701 109.493 108.800 -0.013 0.000 2.616 53 G HA2 0.472 4.433 3.960 0.002 0.000 0.268 53 G HA3 0.472 4.433 3.960 0.002 0.000 0.268 53 G C 0.163 175.058 174.900 -0.008 0.000 1.213 53 G CA -0.180 44.912 45.100 -0.013 0.000 0.926 53 G HN 0.260 nan 8.290 nan 0.000 0.523 54 S N -1.031 114.666 115.700 -0.004 0.000 2.559 54 S HA 0.148 4.619 4.470 0.002 0.000 0.282 54 S C 0.879 175.482 174.600 0.004 0.000 1.336 54 S CA -0.001 58.200 58.200 0.002 0.000 1.037 54 S CB 1.033 64.237 63.200 0.006 0.000 0.853 54 S HN 0.672 nan 8.310 nan 0.000 0.523 55 S N 3.214 118.919 115.700 0.008 0.000 2.473 55 S HA 0.322 4.793 4.470 0.002 0.000 0.312 55 S C -0.043 174.569 174.600 0.020 0.000 1.087 55 S CA -0.834 57.372 58.200 0.010 0.000 1.077 55 S CB -0.719 62.488 63.200 0.011 0.000 1.065 55 S HN 0.496 nan 8.310 nan 0.000 0.510 56 L N 4.480 125.714 121.223 0.018 0.000 2.456 56 L HA 0.219 4.560 4.340 0.002 0.000 0.272 56 L C 1.302 178.200 176.870 0.047 0.000 1.189 56 L CA -0.559 54.300 54.840 0.032 0.000 0.846 56 L CB 0.426 42.496 42.059 0.018 0.000 1.111 56 L HN 0.724 nan 8.230 nan 0.000 0.475 57 S N 2.022 117.770 115.700 0.080 0.000 2.598 57 S HA -0.007 4.465 4.470 0.002 0.000 0.256 57 S C 0.985 175.679 174.600 0.156 0.000 1.350 57 S CA -0.277 57.998 58.200 0.125 0.000 0.984 57 S CB 0.337 63.624 63.200 0.145 0.000 0.930 57 S HN 0.576 nan 8.310 nan 0.000 0.577 58 F N 1.001 120.979 119.950 0.047 0.000 2.065 58 F HA -0.250 4.277 4.527 -0.001 0.000 0.298 58 F C 2.784 178.609 175.800 0.041 0.000 1.112 58 F CA 2.447 60.468 58.000 0.035 0.000 1.212 58 F CB -0.353 38.668 39.000 0.036 0.000 0.975 58 F HN 0.901 nan 8.300 nan 0.000 0.476 59 H N -0.625 118.653 119.070 0.347 0.000 2.389 59 H HA -0.095 4.462 4.556 0.002 0.000 0.299 59 H C 2.110 177.497 175.328 0.098 0.000 1.081 59 H CA 1.744 57.924 56.048 0.220 0.000 1.345 59 H CB -0.098 29.752 29.762 0.146 0.000 1.393 59 H HN 0.274 nan 8.280 nan 0.000 0.520 60 S N -0.540 115.254 115.700 0.157 0.000 2.436 60 S HA -0.060 4.411 4.470 0.002 0.000 0.228 60 S C 2.091 176.683 174.600 -0.014 0.000 1.014 60 S CA 1.036 59.287 58.200 0.086 0.000 0.950 60 S CB 0.000 63.272 63.200 0.119 0.000 0.784 60 S HN 0.484 nan 8.310 nan 0.000 0.504 61 T N 2.114 116.639 114.554 -0.049 0.000 2.770 61 T HA -0.028 4.324 4.350 0.002 0.000 0.263 61 T C 1.989 176.606 174.700 -0.138 0.000 1.039 61 T CA 1.031 63.067 62.100 -0.106 0.000 1.142 61 T CB -0.387 68.374 68.868 -0.177 0.000 0.868 61 T HN 0.161 nan 8.240 nan 0.000 0.435 62 V N 2.147 121.944 119.914 -0.195 0.000 2.252 62 V HA -0.180 3.941 4.120 0.002 0.000 0.249 62 V C 2.529 178.571 176.094 -0.087 0.000 1.056 62 V CA 1.410 63.612 62.300 -0.163 0.000 1.022 62 V CB -0.623 31.095 31.823 -0.175 0.000 0.641 62 V HN 0.409 nan 8.190 nan 0.000 0.445 63 I N 0.624 121.055 120.570 -0.231 0.000 2.208 63 I HA -0.232 3.939 4.170 0.002 0.000 0.245 63 I C 2.337 178.414 176.117 -0.067 0.000 1.097 63 I CA 1.882 63.033 61.300 -0.247 0.000 1.363 63 I CB -1.709 36.194 38.000 -0.163 0.000 1.051 63 I HN 0.417 nan 8.210 nan 0.000 0.413 64 N N 0.199 118.888 118.700 -0.019 0.000 2.223 64 N HA -0.237 4.505 4.740 0.002 0.000 0.185 64 N C 2.034 177.539 175.510 -0.009 0.000 1.016 64 N CA 1.076 54.132 53.050 0.011 0.000 0.863 64 N CB -0.372 38.118 38.487 0.004 0.000 0.983 64 N HN 0.436 nan 8.380 nan 0.000 0.429 65 H N -0.904 118.083 119.070 -0.138 0.000 2.352 65 H HA -0.157 4.400 4.556 0.003 0.000 0.299 65 H C 1.125 176.275 175.328 -0.297 0.000 1.097 65 H CA 1.731 57.628 56.048 -0.251 0.000 1.311 65 H CB -0.240 29.286 29.762 -0.393 0.000 1.377 65 H HN 0.367 nan 8.280 nan 0.000 0.504 66 Y N 0.781 120.979 120.300 -0.170 0.000 2.337 66 Y HA -0.049 4.502 4.550 0.002 0.000 0.293 66 Y C 3.106 179.012 175.900 0.011 0.000 1.123 66 Y CA 1.127 59.122 58.100 -0.176 0.000 1.201 66 Y CB -0.245 37.953 38.460 -0.437 0.000 1.011 66 Y HN 0.127 nan 8.280 nan 0.000 0.545 67 R N 0.483 121.079 120.500 0.159 0.000 2.091 67 R HA -0.199 4.142 4.340 0.002 0.000 0.238 67 R C 1.784 178.132 176.300 0.080 0.000 1.136 67 R CA 1.926 58.135 56.100 0.182 0.000 0.959 67 R CB -0.329 30.062 30.300 0.152 0.000 0.856 67 R HN 0.311 nan 8.270 nan 0.000 0.437 68 M N -0.363 119.227 119.600 -0.016 0.000 2.562 68 M HA -0.006 4.476 4.480 0.002 0.000 0.257 68 M C 1.022 177.277 176.300 -0.075 0.000 1.099 68 M CA 1.119 56.392 55.300 -0.045 0.000 1.099 68 M CB 0.410 32.965 32.600 -0.075 0.000 1.427 68 M HN 0.018 nan 8.290 nan 0.000 0.489 69 R N -0.203 120.239 120.500 -0.097 0.000 2.633 69 R HA 0.236 4.577 4.340 0.002 0.000 0.348 69 R C 0.767 177.088 176.300 0.036 0.000 1.100 69 R CA 0.070 56.120 56.100 -0.082 0.000 1.068 69 R CB 0.288 30.455 30.300 -0.221 0.000 1.351 69 R HN 0.408 nan 8.270 nan 0.000 0.575 70 G N 1.078 109.918 108.800 0.066 0.000 2.258 70 G HA2 -0.329 3.632 3.960 0.002 0.000 0.274 70 G HA3 -0.329 3.632 3.960 0.002 0.000 0.274 70 G C -0.207 174.774 174.900 0.135 0.000 1.021 70 G CA 0.268 45.416 45.100 0.080 0.000 0.798 70 G HN 0.509 nan 8.290 nan 0.000 0.507 71 H N 0.662 119.825 119.070 0.155 0.000 2.620 71 H HA 0.542 5.100 4.556 0.003 0.000 0.313 71 H C 0.125 175.597 175.328 0.241 0.000 1.075 71 H CA 0.355 56.553 56.048 0.251 0.000 1.397 71 H CB 1.014 31.038 29.762 0.438 0.000 1.446 71 H HN 0.165 nan 8.280 nan 0.000 0.493 72 S N 5.550 121.282 115.700 0.054 0.000 2.585 72 S HA 0.157 4.628 4.470 0.002 0.000 0.277 72 S C -1.381 173.050 174.600 -0.281 0.000 1.241 72 S CA -1.143 57.014 58.200 -0.070 0.000 1.041 72 S CB 1.491 64.624 63.200 -0.112 0.000 0.987 72 S HN 0.669 nan 8.310 nan 0.000 0.512 73 P HA 0.137 nan 4.420 nan 0.000 0.255 73 P C 0.733 177.872 177.300 -0.268 0.000 1.248 73 P CA 0.300 63.178 63.100 -0.370 0.000 0.807 73 P CB -0.020 31.479 31.700 -0.336 0.000 1.150 74 F N 1.909 121.925 119.950 0.110 0.000 2.154 74 F HA -0.154 4.375 4.527 0.004 0.000 0.301 74 F C 2.635 178.490 175.800 0.091 0.000 1.087 74 F CA 1.222 59.285 58.000 0.106 0.000 1.274 74 F CB -2.011 37.071 39.000 0.137 0.000 1.009 74 F HN -0.036 nan 8.300 nan 0.000 0.485 75 A N 0.164 123.135 122.820 0.252 0.000 1.958 75 A HA -0.227 4.095 4.320 0.002 0.000 0.221 75 A C 1.764 179.403 177.584 0.092 0.000 1.178 75 A CA 2.195 54.322 52.037 0.150 0.000 0.642 75 A CB -0.659 18.406 19.000 0.107 0.000 0.816 75 A HN 0.515 nan 8.150 nan 0.000 0.453 76 N N -1.230 117.508 118.700 0.064 0.000 2.238 76 N HA 0.246 4.987 4.740 0.002 0.000 0.235 76 N C -0.837 174.699 175.510 0.042 0.000 1.209 76 N CA 0.004 53.078 53.050 0.039 0.000 0.879 76 N CB 0.791 39.285 38.487 0.012 0.000 1.136 76 N HN 0.327 nan 8.380 nan 0.000 0.517 77 L N 1.722 122.986 121.223 0.069 0.000 2.297 77 L HA 0.286 4.627 4.340 0.002 0.000 0.277 77 L C 0.387 177.317 176.870 0.101 0.000 1.040 77 L CA -0.373 54.514 54.840 0.077 0.000 0.867 77 L CB 1.079 43.190 42.059 0.086 0.000 1.244 77 L HN -0.232 nan 8.230 nan 0.000 0.433 78 K N 1.418 121.867 120.400 0.081 0.000 2.485 78 K HA 0.048 4.369 4.320 0.002 0.000 0.277 78 K C 0.442 177.092 176.600 0.083 0.000 0.990 78 K CA 0.117 56.453 56.287 0.082 0.000 0.994 78 K CB 0.752 33.292 32.500 0.067 0.000 0.906 78 K HN 0.400 nan 8.250 nan 0.000 0.488 79 S N 2.249 117.998 115.700 0.081 0.000 2.549 79 S HA 0.062 4.534 4.470 0.002 0.000 0.286 79 S C -0.534 174.103 174.600 0.062 0.000 1.314 79 S CA -0.675 57.570 58.200 0.076 0.000 1.062 79 S CB -0.066 63.172 63.200 0.064 0.000 0.865 79 S HN 0.545 nan 8.310 nan 0.000 0.498 80 C N 4.316 123.654 119.300 0.063 0.000 2.493 80 C HA 0.516 4.977 4.460 0.002 0.000 0.326 80 C C 0.528 175.548 174.990 0.050 0.000 1.200 80 C CA -1.188 57.862 59.018 0.053 0.000 1.739 80 C CB 0.525 28.298 27.740 0.055 0.000 2.300 80 C HN 0.957 nan 8.230 nan 0.000 0.500 81 c N 4.974 123.600 118.600 0.043 0.000 2.442 81 c HA 0.654 5.226 4.570 0.002 0.000 0.362 81 c C 0.253 174.371 174.090 0.047 0.000 1.242 81 c CA 0.113 56.465 56.329 0.039 0.000 1.741 81 c CB -2.277 40.249 42.510 0.028 0.000 2.378 81 c HN 0.789 nan 8.230 nan 0.000 0.549 82 V N 4.107 124.050 119.914 0.049 0.000 3.130 82 V HA 0.752 4.873 4.120 0.002 0.000 0.310 82 V C -2.881 173.244 176.094 0.052 0.000 1.158 82 V CA -2.582 59.751 62.300 0.055 0.000 1.029 82 V CB 1.524 33.381 31.823 0.056 0.000 1.057 82 V HN 0.549 nan 8.190 nan 0.000 0.436 83 P HA 0.224 nan 4.420 nan 0.000 0.264 83 P C 0.688 178.017 177.300 0.048 0.000 1.193 83 P CA 0.498 63.632 63.100 0.056 0.000 0.763 83 P CB 0.649 32.390 31.700 0.068 0.000 0.810 84 T N -0.182 114.397 114.554 0.043 0.000 3.022 84 T HA 0.174 4.525 4.350 0.002 0.000 0.250 84 T C 0.375 175.096 174.700 0.035 0.000 1.060 84 T CA 0.162 62.285 62.100 0.038 0.000 1.013 84 T CB 0.223 69.114 68.868 0.038 0.000 0.982 84 T HN 0.298 nan 8.240 nan 0.000 0.508 85 K N 0.814 121.238 120.400 0.040 0.000 2.581 85 K HA 0.590 4.911 4.320 0.002 0.000 0.249 85 K C -1.670 174.961 176.600 0.053 0.000 0.966 85 K CA -0.765 55.547 56.287 0.041 0.000 0.811 85 K CB 1.597 34.118 32.500 0.036 0.000 1.223 85 K HN 0.135 nan 8.250 nan 0.000 0.438 86 L N 3.741 124.997 121.223 0.055 0.000 2.332 86 L HA 0.690 5.032 4.340 0.002 0.000 0.269 86 L C -0.135 176.773 176.870 0.062 0.000 1.016 86 L CA -1.103 53.779 54.840 0.070 0.000 0.809 86 L CB 1.821 43.924 42.059 0.074 0.000 1.280 86 L HN 0.712 nan 8.230 nan 0.000 0.447 87 R N 0.437 120.981 120.500 0.073 0.000 2.739 87 R HA 0.657 4.998 4.340 0.002 0.000 0.271 87 R C -3.083 173.253 176.300 0.059 0.000 1.010 87 R CA -1.726 54.410 56.100 0.061 0.000 0.897 87 R CB 1.817 32.153 30.300 0.061 0.000 1.236 87 R HN 0.183 nan 8.270 nan 0.000 0.466 88 P HA 0.266 nan 4.420 nan 0.000 0.279 88 P C -1.045 176.266 177.300 0.019 0.000 1.276 88 P CA -0.610 62.505 63.100 0.024 0.000 0.801 88 P CB 1.013 32.724 31.700 0.018 0.000 1.127 89 M N -0.316 119.278 119.600 -0.011 0.000 2.484 89 M HA 0.289 4.770 4.480 0.002 0.000 0.289 89 M C -0.497 175.800 176.300 -0.004 0.000 1.206 89 M CA -0.720 54.572 55.300 -0.013 0.000 0.892 89 M CB 2.357 34.912 32.600 -0.075 0.000 1.712 89 M HN 0.184 nan 8.290 nan 0.000 0.462 90 S N 3.808 119.520 115.700 0.020 0.000 2.531 90 S HA 0.568 5.040 4.470 0.002 0.000 0.279 90 S C -0.699 173.929 174.600 0.048 0.000 1.305 90 S CA -0.169 58.051 58.200 0.034 0.000 1.058 90 S CB 0.261 63.481 63.200 0.033 0.000 0.899 90 S HN 0.596 nan 8.310 nan 0.000 0.493 91 M N 4.182 123.829 119.600 0.079 0.000 2.457 91 M HA 0.425 4.907 4.480 0.002 0.000 0.300 91 M C -1.441 174.954 176.300 0.159 0.000 1.141 91 M CA -0.796 54.576 55.300 0.121 0.000 0.901 91 M CB 1.776 34.436 32.600 0.101 0.000 1.687 91 M HN 0.475 nan 8.290 nan 0.000 0.449 92 L N 4.903 126.184 121.223 0.096 0.000 2.287 92 L HA 0.616 4.957 4.340 0.002 0.000 0.287 92 L C -1.308 175.556 176.870 -0.010 0.000 1.022 92 L CA -0.124 54.694 54.840 -0.037 0.000 0.814 92 L CB 0.622 42.639 42.059 -0.071 0.000 1.217 92 L HN 0.608 nan 8.230 nan 0.000 0.420 93 Y N 2.050 122.227 120.300 -0.206 0.000 2.655 93 Y HA 0.617 5.169 4.550 0.002 0.000 0.336 93 Y C -1.565 174.146 175.900 -0.315 0.000 1.154 93 Y CA -1.643 56.314 58.100 -0.238 0.000 1.055 93 Y CB 0.727 39.114 38.460 -0.122 0.000 1.295 93 Y HN 0.395 nan 8.280 nan 0.000 0.465 94 Y N 2.014 122.357 120.300 0.072 0.000 2.299 94 Y HA 0.262 4.813 4.550 0.003 0.000 0.326 94 Y C 0.487 176.352 175.900 -0.058 0.000 1.164 94 Y CA -0.380 57.687 58.100 -0.055 0.000 1.234 94 Y CB 0.817 39.247 38.460 -0.049 0.000 1.219 94 Y HN 0.781 nan 8.280 nan 0.000 0.497 95 D N 0.066 120.484 120.400 0.030 0.000 2.430 95 D HA -0.053 4.588 4.640 0.002 0.000 0.285 95 D C 0.582 176.811 176.300 -0.118 0.000 1.210 95 D CA 0.012 53.992 54.000 -0.033 0.000 1.080 95 D CB 0.105 40.878 40.800 -0.045 0.000 1.134 95 D HN 0.588 nan 8.370 nan 0.000 0.562 96 D N -1.887 118.437 120.400 -0.126 0.000 2.305 96 D HA 0.025 4.667 4.640 0.002 0.000 0.206 96 D C 1.618 177.858 176.300 -0.100 0.000 0.974 96 D CA 0.564 54.475 54.000 -0.148 0.000 0.871 96 D CB -0.600 40.119 40.800 -0.136 0.000 0.947 96 D HN 0.511 nan 8.370 nan 0.000 0.516 97 G N 0.486 109.244 108.800 -0.070 0.000 3.383 97 G HA2 -0.053 3.909 3.960 0.002 0.000 0.251 97 G HA3 -0.053 3.909 3.960 0.002 0.000 0.251 97 G C 0.246 175.123 174.900 -0.039 0.000 1.203 97 G CA -0.395 44.673 45.100 -0.052 0.000 0.852 97 G HN -0.034 nan 8.290 nan 0.000 0.531 98 Q N 0.229 120.005 119.800 -0.040 0.000 2.457 98 Q HA -0.175 4.167 4.340 0.002 0.000 0.283 98 Q C -0.363 175.713 176.000 0.126 0.000 1.234 98 Q CA 0.751 56.555 55.803 0.001 0.000 0.877 98 Q CB -2.349 26.314 28.738 -0.124 0.000 1.250 98 Q HN 0.576 nan 8.270 nan 0.000 0.481 99 N N 0.574 119.320 118.700 0.077 0.000 2.498 99 N HA 0.385 5.126 4.740 0.002 0.000 0.287 99 N C 0.497 175.994 175.510 -0.021 0.000 1.097 99 N CA -0.497 52.572 53.050 0.032 0.000 0.973 99 N CB 0.802 39.270 38.487 -0.032 0.000 1.153 99 N HN 0.184 nan 8.380 nan 0.000 0.472 100 I N 2.897 123.428 120.570 -0.064 0.000 2.505 100 I HA 0.077 4.248 4.170 0.002 0.000 0.287 100 I C 0.048 176.002 176.117 -0.271 0.000 1.104 100 I CA 0.341 61.516 61.300 -0.209 0.000 1.387 100 I CB 0.210 38.120 38.000 -0.150 0.000 1.404 100 I HN 0.187 nan 8.210 nan 0.000 0.528 101 I N 7.394 127.686 120.570 -0.462 0.000 2.447 101 I HA 0.281 4.453 4.170 0.002 0.000 0.287 101 I C -0.094 175.667 176.117 -0.594 0.000 1.023 101 I CA -0.710 60.259 61.300 -0.552 0.000 1.083 101 I CB 1.755 39.312 38.000 -0.739 0.000 1.245 101 I HN 0.549 nan 8.210 nan 0.000 0.434 102 K N 6.710 126.928 120.400 -0.304 0.000 2.213 102 K HA 0.569 4.891 4.320 0.002 0.000 0.270 102 K C -0.955 175.600 176.600 -0.076 0.000 1.002 102 K CA -0.450 55.741 56.287 -0.160 0.000 0.868 102 K CB 1.483 33.928 32.500 -0.091 0.000 1.093 102 K HN 0.632 nan 8.250 nan 0.000 0.454 103 K N 2.986 123.413 120.400 0.045 0.000 2.557 103 K HA 0.188 4.510 4.320 0.002 0.000 0.261 103 K C -1.773 174.888 176.600 0.102 0.000 0.932 103 K CA -0.756 55.591 56.287 0.100 0.000 0.829 103 K CB 1.372 33.993 32.500 0.202 0.000 1.358 103 K HN 0.565 nan 8.250 nan 0.000 0.430 104 D N 3.095 123.527 120.400 0.054 0.000 2.383 104 D HA 0.171 4.813 4.640 0.002 0.000 0.252 104 D C -0.271 176.042 176.300 0.021 0.000 1.166 104 D CA 0.200 54.220 54.000 0.033 0.000 0.879 104 D CB 0.544 41.357 40.800 0.022 0.000 1.164 104 D HN 0.265 nan 8.370 nan 0.000 0.462 105 I N 3.236 123.803 120.570 -0.004 0.000 2.362 105 I HA 0.121 4.292 4.170 0.002 0.000 0.289 105 I C 0.636 176.740 176.117 -0.023 0.000 0.994 105 I CA -0.768 60.510 61.300 -0.037 0.000 1.158 105 I CB 1.193 39.134 38.000 -0.097 0.000 1.315 105 I HN 0.135 nan 8.210 nan 0.000 0.451 106 Q N 4.486 124.279 119.800 -0.010 0.000 2.407 106 Q HA 0.215 4.557 4.340 0.002 0.000 0.214 106 Q C 0.316 176.331 176.000 0.026 0.000 1.043 106 Q CA -0.218 55.590 55.803 0.010 0.000 0.983 106 Q CB 0.434 29.178 28.738 0.011 0.000 1.211 106 Q HN 0.468 nan 8.270 nan 0.000 0.564 107 N N -0.419 118.308 118.700 0.045 0.000 2.727 107 N HA -0.213 4.528 4.740 0.002 0.000 0.249 107 N C 0.356 175.930 175.510 0.108 0.000 1.048 107 N CA 0.860 53.952 53.050 0.070 0.000 0.714 107 N CB -0.928 37.597 38.487 0.062 0.000 0.959 107 N HN 0.566 nan 8.380 nan 0.000 0.544 108 M N -0.672 118.993 119.600 0.110 0.000 2.556 108 M HA 0.190 4.671 4.480 0.002 0.000 0.264 108 M C 0.567 177.063 176.300 0.327 0.000 1.163 108 M CA 0.921 56.320 55.300 0.165 0.000 1.186 108 M CB 0.455 33.047 32.600 -0.014 0.000 1.321 108 M HN 0.061 nan 8.290 nan 0.000 0.485 109 I N 0.422 121.143 120.570 0.251 0.000 2.465 109 I HA 0.247 4.418 4.170 0.002 0.000 0.291 109 I C -0.605 175.614 176.117 0.171 0.000 1.014 109 I CA -1.003 60.458 61.300 0.270 0.000 1.093 109 I CB 2.359 40.513 38.000 0.257 0.000 1.267 109 I HN -0.277 nan 8.210 nan 0.000 0.431 110 V N 5.286 125.293 119.914 0.155 0.000 2.485 110 V HA 0.007 4.128 4.120 0.002 0.000 0.287 110 V C 0.970 177.118 176.094 0.090 0.000 1.022 110 V CA 0.293 62.659 62.300 0.111 0.000 1.067 110 V CB 0.935 32.819 31.823 0.102 0.000 0.967 110 V HN 0.808 nan 8.190 nan 0.000 0.479 111 E N 3.786 124.029 120.200 0.071 0.000 2.127 111 E HA 0.098 4.449 4.350 0.002 0.000 0.191 111 E C 0.441 177.064 176.600 0.039 0.000 0.964 111 E CA 0.895 57.328 56.400 0.054 0.000 0.832 111 E CB 0.446 30.176 29.700 0.050 0.000 0.790 111 E HN 0.849 nan 8.360 nan 0.000 0.465 112 E N -1.189 119.033 120.200 0.038 0.000 2.340 112 E HA 0.469 4.820 4.350 0.002 0.000 0.273 112 E C -1.428 175.189 176.600 0.028 0.000 0.891 112 E CA -0.811 55.605 56.400 0.028 0.000 0.757 112 E CB 2.149 31.865 29.700 0.027 0.000 1.231 112 E HN 0.006 nan 8.360 nan 0.000 0.439 113 c N 1.673 120.284 118.600 0.018 0.000 2.456 113 c HA 0.963 5.535 4.570 0.002 0.000 0.325 113 c C 0.401 174.503 174.090 0.021 0.000 1.217 113 c CA -0.373 55.967 56.329 0.018 0.000 1.687 113 c CB 0.790 43.299 42.510 -0.000 0.000 2.270 113 c HN 0.838 nan 8.230 nan 0.000 0.499 114 G N 0.596 109.414 108.800 0.030 0.000 2.649 114 G HA2 0.595 4.556 3.960 0.002 0.000 0.290 114 G HA3 0.595 4.556 3.960 0.002 0.000 0.290 114 G C -1.433 173.492 174.900 0.043 0.000 1.426 114 G CA -0.337 44.784 45.100 0.035 0.000 0.794 114 G HN 0.803 nan 8.290 nan 0.000 0.483 115 c N 1.175 119.803 118.600 0.046 0.000 2.452 115 c HA 0.709 5.280 4.570 0.002 0.000 0.379 115 c C 1.394 175.529 174.090 0.075 0.000 1.275 115 c CA -0.364 55.997 56.329 0.053 0.000 2.056 115 c CB 0.073 42.609 42.510 0.044 0.000 2.506 115 c HN 0.911 nan 8.230 nan 0.000 0.560 116 S N 0.000 115.750 115.700 0.084 0.000 2.498 116 S HA 0.000 4.471 4.470 0.002 0.000 0.327 116 S CA 0.000 58.269 58.200 0.115 0.000 1.107 116 S CB 0.000 63.264 63.200 0.106 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517