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 1lru_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.617 174.600 0.028 0.000 1.055 1 S CA 0.000 58.216 58.200 0.026 0.000 1.107 1 S CB 0.000 63.209 63.200 0.016 0.000 0.593 2 V N 2.104 122.034 119.914 0.026 0.000 2.461 2 V HA 0.404 4.524 4.120 -0.001 0.000 0.275 2 V C -0.243 175.856 176.094 0.009 0.000 1.047 2 V CA -0.309 62.006 62.300 0.025 0.000 0.955 2 V CB 0.466 32.308 31.823 0.031 0.000 0.988 2 V HN 0.672 nan 8.190 nan 0.000 0.471 3 L N 4.112 125.334 121.223 -0.001 0.000 2.344 3 L HA 0.516 4.856 4.340 -0.001 0.000 0.272 3 L C 0.312 177.170 176.870 -0.021 0.000 1.035 3 L CA -0.489 54.341 54.840 -0.017 0.000 0.807 3 L CB 1.233 43.273 42.059 -0.032 0.000 1.237 3 L HN 0.594 nan 8.230 nan 0.000 0.442 4 Q N 1.832 121.612 119.800 -0.033 0.000 2.281 4 Q HA 0.226 4.566 4.340 -0.001 0.000 0.267 4 Q C -1.081 174.878 176.000 -0.067 0.000 1.053 4 Q CA -0.476 55.298 55.803 -0.049 0.000 0.905 4 Q CB 1.143 29.843 28.738 -0.062 0.000 1.195 4 Q HN 0.465 nan 8.270 nan 0.000 0.398 5 V N 6.342 126.226 119.914 -0.051 0.000 2.488 5 V HA 0.134 4.253 4.120 -0.001 0.000 0.277 5 V C 0.461 176.468 176.094 -0.147 0.000 1.046 5 V CA -0.267 62.018 62.300 -0.026 0.000 0.986 5 V CB 0.708 32.594 31.823 0.104 0.000 0.989 5 V HN 0.725 nan 8.190 nan 0.000 0.475 6 L N 5.912 127.086 121.223 -0.082 0.000 2.417 6 L HA 0.466 4.806 4.340 -0.001 0.000 0.268 6 L C 0.104 177.018 176.870 0.073 0.000 1.158 6 L CA -0.117 54.660 54.840 -0.105 0.000 0.819 6 L CB 0.215 42.258 42.059 -0.027 0.000 1.112 6 L HN 0.684 nan 8.230 nan 0.000 0.458 7 H N 1.535 120.612 119.070 0.012 0.000 2.731 7 H HA 0.463 5.018 4.556 -0.001 0.000 0.368 7 H C -0.237 175.095 175.328 0.007 0.000 1.168 7 H CA -1.276 54.781 56.048 0.015 0.000 1.181 7 H CB 2.196 31.967 29.762 0.016 0.000 1.743 7 H HN 0.553 nan 8.280 nan 0.000 0.547 8 I N 0.675 121.324 120.570 0.132 0.000 2.872 8 I HA 0.080 4.249 4.170 -0.001 0.000 0.291 8 I C -1.791 174.360 176.117 0.056 0.000 1.216 8 I CA -1.427 59.905 61.300 0.053 0.000 1.424 8 I CB 0.424 38.423 38.000 -0.001 0.000 1.351 8 I HN 0.505 nan 8.210 nan 0.000 0.592 9 P HA 0.105 nan 4.420 nan 0.000 0.248 9 P C -0.386 176.921 177.300 0.012 0.000 1.708 9 P CA -0.142 62.965 63.100 0.011 0.000 1.062 9 P CB -0.168 31.533 31.700 0.001 0.000 1.562 10 D N 1.554 121.967 120.400 0.023 0.000 2.479 10 D HA -0.081 4.558 4.640 -0.001 0.000 0.257 10 D C 0.971 177.281 176.300 0.017 0.000 1.230 10 D CA 0.491 54.501 54.000 0.017 0.000 0.912 10 D CB 0.671 41.481 40.800 0.018 0.000 1.130 10 D HN 0.224 nan 8.370 nan 0.000 0.515 11 E N 3.008 123.212 120.200 0.006 0.000 2.267 11 E HA -0.192 4.157 4.350 -0.001 0.000 0.197 11 E C 1.659 178.262 176.600 0.005 0.000 0.998 11 E CA 0.592 56.991 56.400 -0.002 0.000 0.830 11 E CB 0.218 29.910 29.700 -0.013 0.000 0.751 11 E HN 0.470 nan 8.360 nan 0.000 0.491 12 R N 0.214 120.729 120.500 0.026 0.000 2.237 12 R HA -0.057 4.283 4.340 -0.001 0.000 0.219 12 R C 2.026 178.407 176.300 0.135 0.000 1.080 12 R CA 0.550 56.691 56.100 0.067 0.000 0.995 12 R CB -0.087 30.281 30.300 0.114 0.000 0.875 12 R HN 0.184 nan 8.270 nan 0.000 0.462 13 L N 0.412 121.690 121.223 0.092 0.000 2.478 13 L HA -0.046 4.293 4.340 -0.001 0.000 0.223 13 L C 1.603 178.524 176.870 0.085 0.000 1.140 13 L CA 0.716 55.621 54.840 0.108 0.000 0.842 13 L CB 0.004 42.118 42.059 0.092 0.000 0.953 13 L HN 0.061 nan 8.230 nan 0.000 0.452 14 R N 0.122 120.646 120.500 0.040 0.000 2.359 14 R HA 0.151 4.490 4.340 -0.001 0.000 0.231 14 R C -0.027 176.268 176.300 -0.008 0.000 0.913 14 R CA -0.002 56.101 56.100 0.005 0.000 1.075 14 R CB -0.048 30.241 30.300 -0.019 0.000 1.087 14 R HN 0.254 nan 8.270 nan 0.000 0.515 15 K N 1.615 122.015 120.400 0.000 0.000 2.258 15 K HA 0.231 4.550 4.320 -0.001 0.000 0.284 15 K C -0.201 176.406 176.600 0.012 0.000 1.051 15 K CA -0.306 55.934 56.287 -0.078 0.000 0.923 15 K CB 2.035 34.316 32.500 -0.364 0.000 1.046 15 K HN -0.217 nan 8.250 nan 0.000 0.474 16 V N 3.039 122.943 119.914 -0.017 0.000 2.508 16 V HA 0.142 4.261 4.120 -0.001 0.000 0.281 16 V C 0.472 176.590 176.094 0.039 0.000 1.041 16 V CA -0.587 61.724 62.300 0.017 0.000 1.016 16 V CB 0.923 32.743 31.823 -0.005 0.000 0.984 16 V HN 0.859 nan 8.190 nan 0.000 0.478 17 A N 5.321 128.187 122.820 0.076 0.000 2.354 17 A HA 0.639 4.959 4.320 -0.001 0.000 0.269 17 A C 0.142 177.754 177.584 0.047 0.000 1.109 17 A CA -0.639 51.452 52.037 0.089 0.000 0.800 17 A CB 0.428 19.479 19.000 0.085 0.000 1.045 17 A HN 0.979 nan 8.150 nan 0.000 0.489 18 K N 2.019 122.446 120.400 0.045 0.000 2.098 18 K HA 0.677 4.996 4.320 -0.001 0.000 0.258 18 K C -3.081 173.531 176.600 0.020 0.000 0.973 18 K CA -1.887 54.415 56.287 0.025 0.000 0.898 18 K CB -0.051 32.462 32.500 0.021 0.000 1.057 18 K HN 0.277 nan 8.250 nan 0.000 0.447 19 P HA -0.056 nan 4.420 nan 0.000 0.269 19 P C -0.704 176.602 177.300 0.010 0.000 1.217 19 P CA -0.449 62.656 63.100 0.008 0.000 0.783 19 P CB 0.437 32.140 31.700 0.005 0.000 0.898 20 V N 3.444 123.363 119.914 0.008 0.000 2.530 20 V HA 0.002 4.122 4.120 -0.001 0.000 0.282 20 V C 1.591 177.691 176.094 0.009 0.000 1.048 20 V CA 0.250 62.555 62.300 0.009 0.000 0.997 20 V CB 0.775 32.603 31.823 0.009 0.000 0.987 20 V HN 0.579 nan 8.190 nan 0.000 0.477 21 E N 2.715 122.921 120.200 0.009 0.000 2.015 21 E HA -0.026 4.324 4.350 -0.001 0.000 0.191 21 E C 0.369 176.975 176.600 0.011 0.000 0.991 21 E CA 1.123 57.529 56.400 0.009 0.000 0.802 21 E CB 0.258 29.963 29.700 0.008 0.000 0.759 21 E HN 0.652 nan 8.360 nan 0.000 0.447 22 E N -0.361 119.846 120.200 0.012 0.000 2.321 22 E HA 0.227 4.577 4.350 -0.001 0.000 0.278 22 E C -1.053 175.558 176.600 0.017 0.000 0.902 22 E CA -0.540 55.869 56.400 0.015 0.000 0.758 22 E CB 2.609 32.317 29.700 0.014 0.000 1.213 22 E HN -0.207 nan 8.360 nan 0.000 0.426 23 V N 4.189 124.117 119.914 0.022 0.000 2.390 23 V HA 0.023 4.143 4.120 -0.001 0.000 0.260 23 V C 0.340 176.448 176.094 0.023 0.000 1.043 23 V CA -0.086 62.229 62.300 0.025 0.000 1.047 23 V CB -1.184 30.660 31.823 0.035 0.000 1.066 23 V HN 0.535 nan 8.190 nan 0.000 0.481 24 N N 4.310 123.021 118.700 0.019 0.000 2.815 24 N HA 0.644 5.383 4.740 -0.001 0.000 0.315 24 N C 0.989 176.510 175.510 0.018 0.000 1.320 24 N CA -0.307 52.754 53.050 0.017 0.000 0.846 24 N CB 1.089 39.585 38.487 0.014 0.000 1.344 24 N HN 0.257 nan 8.380 nan 0.000 0.593 25 A N -0.957 121.873 122.820 0.017 0.000 2.024 25 A HA -0.183 4.136 4.320 -0.001 0.000 0.220 25 A C 1.812 179.406 177.584 0.016 0.000 1.164 25 A CA 1.363 53.410 52.037 0.017 0.000 0.643 25 A CB -0.836 18.173 19.000 0.015 0.000 0.806 25 A HN 0.755 nan 8.150 nan 0.000 0.451 26 E N -0.157 120.051 120.200 0.013 0.000 2.076 26 E HA -0.101 4.249 4.350 -0.001 0.000 0.190 26 E C 1.877 178.482 176.600 0.009 0.000 0.979 26 E CA 0.772 57.178 56.400 0.010 0.000 0.807 26 E CB -0.108 29.597 29.700 0.007 0.000 0.761 26 E HN 0.500 nan 8.360 nan 0.000 0.454 27 I N 1.485 122.061 120.570 0.010 0.000 2.226 27 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 27 I C 2.367 178.491 176.117 0.013 0.000 1.100 27 I CA 1.266 62.571 61.300 0.007 0.000 1.374 27 I CB -1.235 36.772 38.000 0.012 0.000 1.057 27 I HN 0.181 nan 8.210 nan 0.000 0.413 28 Q N 0.299 120.112 119.800 0.023 0.000 2.226 28 Q HA -0.175 4.165 4.340 -0.001 0.000 0.204 28 Q C 2.517 178.540 176.000 0.040 0.000 0.975 28 Q CA 1.833 57.658 55.803 0.036 0.000 0.866 28 Q CB -0.326 28.435 28.738 0.039 0.000 0.915 28 Q HN 0.628 nan 8.270 nan 0.000 0.440 29 R N 0.946 121.462 120.500 0.027 0.000 2.119 29 R HA 0.014 4.354 4.340 -0.001 0.000 0.222 29 R C 1.785 178.097 176.300 0.019 0.000 1.088 29 R CA 1.007 57.123 56.100 0.027 0.000 0.984 29 R CB -1.062 29.249 30.300 0.019 0.000 0.884 29 R HN 0.263 nan 8.270 nan 0.000 0.447 30 I N 0.329 120.901 120.570 0.004 0.000 2.315 30 I HA -0.177 3.993 4.170 -0.001 0.000 0.248 30 I C 2.179 178.277 176.117 -0.031 0.000 1.117 30 I CA 0.960 62.249 61.300 -0.019 0.000 1.404 30 I CB -0.124 37.858 38.000 -0.031 0.000 1.071 30 I HN 0.110 nan 8.210 nan 0.000 0.419 31 V N 0.987 120.892 119.914 -0.015 0.000 2.407 31 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 31 V C 1.979 178.109 176.094 0.059 0.000 1.055 31 V CA 1.924 64.204 62.300 -0.033 0.000 1.049 31 V CB -0.595 31.238 31.823 0.018 0.000 0.662 31 V HN 0.392 nan 8.190 nan 0.000 0.455 32 D N -0.107 120.365 120.400 0.120 0.000 2.103 32 D HA -0.121 4.518 4.640 -0.001 0.000 0.199 32 D C 1.903 178.281 176.300 0.129 0.000 0.978 32 D CA 1.239 55.347 54.000 0.179 0.000 0.829 32 D CB -0.394 40.477 40.800 0.120 0.000 0.981 32 D HN 0.384 nan 8.370 nan 0.000 0.464 33 D N 0.016 120.451 120.400 0.059 0.000 2.149 33 D HA -0.120 4.520 4.640 -0.001 0.000 0.198 33 D C 2.110 178.416 176.300 0.009 0.000 0.990 33 D CA 0.691 54.711 54.000 0.033 0.000 0.839 33 D CB -0.219 40.585 40.800 0.006 0.000 0.948 33 D HN 0.222 nan 8.370 nan 0.000 0.460 34 M N -0.813 118.763 119.600 -0.040 0.000 2.086 34 M HA -0.111 4.368 4.480 -0.001 0.000 0.261 34 M C 2.030 178.251 176.300 -0.131 0.000 1.067 34 M CA 1.260 56.486 55.300 -0.123 0.000 1.116 34 M CB -0.292 32.176 32.600 -0.220 0.000 1.348 34 M HN -0.008 nan 8.290 nan 0.000 0.407 35 F N 0.327 120.192 119.950 -0.142 0.000 2.102 35 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 35 F C 2.582 178.220 175.800 -0.271 0.000 1.105 35 F CA 1.546 59.367 58.000 -0.297 0.000 1.239 35 F CB -0.215 38.670 39.000 -0.192 0.000 0.991 35 F HN 0.247 nan 8.300 nan 0.000 0.474 36 E N -0.275 120.026 120.200 0.169 0.000 2.118 36 E HA -0.201 4.149 4.350 -0.001 0.000 0.195 36 E C 1.871 178.541 176.600 0.117 0.000 0.992 36 E CA 1.799 58.305 56.400 0.177 0.000 0.804 36 E CB -0.039 29.740 29.700 0.132 0.000 0.741 36 E HN 0.273 nan 8.360 nan 0.000 0.458 37 T N 0.889 115.473 114.554 0.050 0.000 2.896 37 T HA -0.096 4.253 4.350 -0.001 0.000 0.263 37 T C 1.738 176.452 174.700 0.023 0.000 1.050 37 T CA 1.089 63.208 62.100 0.030 0.000 1.140 37 T CB -0.143 68.723 68.868 -0.004 0.000 0.877 37 T HN 0.243 nan 8.240 nan 0.000 0.457 38 M N 0.085 119.664 119.600 -0.036 0.000 2.067 38 M HA -0.120 4.359 4.480 -0.001 0.000 0.260 38 M C 1.863 178.184 176.300 0.035 0.000 1.069 38 M CA 1.810 57.071 55.300 -0.065 0.000 1.117 38 M CB -0.272 32.210 32.600 -0.197 0.000 1.334 38 M HN 0.343 nan 8.290 nan 0.000 0.407 39 Y N -0.147 120.212 120.300 0.098 0.000 2.242 39 Y HA -0.164 4.386 4.550 -0.001 0.000 0.291 39 Y C 2.601 178.529 175.900 0.047 0.000 1.137 39 Y CA 0.593 58.734 58.100 0.068 0.000 1.181 39 Y CB -0.463 38.033 38.460 0.060 0.000 0.989 39 Y HN 0.433 nan 8.280 nan 0.000 0.527 40 A N 0.252 123.193 122.820 0.202 0.000 1.933 40 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 40 A C 1.734 179.375 177.584 0.095 0.000 1.175 40 A CA 1.554 53.664 52.037 0.123 0.000 0.628 40 A CB -0.292 18.764 19.000 0.094 0.000 0.814 40 A HN 0.293 nan 8.150 nan 0.000 0.444 41 E N -0.181 120.073 120.200 0.089 0.000 2.476 41 E HA 0.085 4.435 4.350 -0.001 0.000 0.191 41 E C -0.424 176.220 176.600 0.072 0.000 1.064 41 E CA 0.274 56.717 56.400 0.072 0.000 0.866 41 E CB -0.306 29.433 29.700 0.065 0.000 0.952 41 E HN 0.715 nan 8.360 nan 0.000 0.492 42 E N -0.311 119.945 120.200 0.093 0.000 2.476 42 E HA -0.164 4.186 4.350 -0.001 0.000 0.251 42 E C 0.353 176.999 176.600 0.075 0.000 1.130 42 E CA 0.525 56.979 56.400 0.089 0.000 0.736 42 E CB -1.564 28.172 29.700 0.061 0.000 1.298 42 E HN 0.290 nan 8.360 nan 0.000 0.400 43 G N -0.208 108.638 108.800 0.077 0.000 2.412 43 G HA2 0.495 4.455 3.960 -0.001 0.000 0.318 43 G HA3 0.495 4.455 3.960 -0.001 0.000 0.318 43 G C 0.428 175.362 174.900 0.057 0.000 1.146 43 G CA -0.664 44.465 45.100 0.049 0.000 0.882 43 G HN 0.076 nan 8.290 nan 0.000 0.501 44 I N 0.326 120.915 120.570 0.032 0.000 3.783 44 I HA 0.311 4.480 4.170 -0.001 0.000 0.310 44 I C 1.325 177.459 176.117 0.029 0.000 1.274 44 I CA 0.467 61.794 61.300 0.044 0.000 1.294 44 I CB 0.244 38.257 38.000 0.022 0.000 1.051 44 I HN 0.598 nan 8.210 nan 0.000 0.435 45 G N -0.380 108.422 108.800 0.004 0.000 2.684 45 G HA2 0.636 4.596 3.960 -0.001 0.000 0.290 45 G HA3 0.636 4.596 3.960 -0.001 0.000 0.290 45 G C -2.188 172.701 174.900 -0.018 0.000 1.425 45 G CA -0.393 44.705 45.100 -0.003 0.000 0.822 45 G HN -0.122 nan 8.290 nan 0.000 0.482 46 L N -0.179 121.010 121.223 -0.058 0.000 2.545 46 L HA 0.807 5.146 4.340 -0.001 0.000 0.258 46 L C -0.581 176.223 176.870 -0.110 0.000 0.942 46 L CA -0.341 54.445 54.840 -0.091 0.000 0.855 46 L CB 2.080 44.050 42.059 -0.149 0.000 1.374 46 L HN 1.220 nan 8.230 nan 0.000 0.411 47 A N 2.716 125.461 122.820 -0.126 0.000 2.342 47 A HA 0.775 5.094 4.320 -0.001 0.000 0.323 47 A C 0.866 178.356 177.584 -0.156 0.000 1.125 47 A CA 0.003 51.975 52.037 -0.108 0.000 0.785 47 A CB 1.514 20.496 19.000 -0.031 0.000 1.221 47 A HN 1.282 nan 8.150 nan 0.000 0.463 48 A N 1.782 124.523 122.820 -0.132 0.000 1.958 48 A HA -0.139 4.181 4.320 -0.001 0.000 0.221 48 A C 2.028 179.488 177.584 -0.206 0.000 1.178 48 A CA 2.873 54.818 52.037 -0.154 0.000 0.642 48 A CB -1.262 17.661 19.000 -0.128 0.000 0.816 48 A HN 0.899 nan 8.150 nan 0.000 0.453 49 T N 0.317 114.762 114.554 -0.182 0.000 2.737 49 T HA -0.247 4.103 4.350 -0.001 0.000 0.269 49 T C 1.868 176.456 174.700 -0.187 0.000 1.040 49 T CA 1.877 63.857 62.100 -0.200 0.000 1.142 49 T CB -0.365 68.503 68.868 0.000 0.000 0.861 49 T HN 0.731 nan 8.240 nan 0.000 0.456 50 Q N 0.031 119.705 119.800 -0.210 0.000 2.291 50 Q HA 0.030 4.370 4.340 -0.001 0.000 0.205 50 Q C 2.023 177.947 176.000 -0.126 0.000 0.970 50 Q CA 0.737 56.434 55.803 -0.176 0.000 0.876 50 Q CB -0.058 28.529 28.738 -0.252 0.000 0.935 50 Q HN 0.351 nan 8.270 nan 0.000 0.455 51 V N 0.635 120.457 119.914 -0.153 0.000 3.647 51 V HA -0.042 4.078 4.120 -0.001 0.000 0.279 51 V C -0.089 175.918 176.094 -0.144 0.000 1.314 51 V CA 0.710 62.934 62.300 -0.127 0.000 1.125 51 V CB 0.054 31.807 31.823 -0.117 0.000 0.907 51 V HN 0.375 nan 8.190 nan 0.000 0.434 52 D N -0.171 120.100 120.400 -0.215 0.000 3.082 52 D HA -0.182 4.458 4.640 -0.001 0.000 0.216 52 D C -0.254 175.817 176.300 -0.381 0.000 1.114 52 D CA 0.485 54.338 54.000 -0.244 0.000 0.886 52 D CB -1.327 39.434 40.800 -0.064 0.000 1.096 52 D HN 0.461 nan 8.370 nan 0.000 0.431 53 I N 1.414 121.708 120.570 -0.461 0.000 2.405 53 I HA 0.193 4.362 4.170 -0.001 0.000 0.280 53 I C 0.079 175.952 176.117 -0.408 0.000 1.027 53 I CA -0.740 60.370 61.300 -0.317 0.000 1.161 53 I CB 0.920 38.820 38.000 -0.166 0.000 1.300 53 I HN 0.021 nan 8.210 nan 0.000 0.463 54 H N 5.340 124.399 119.070 -0.018 0.000 2.799 54 H HA 0.327 4.883 4.556 -0.001 0.000 0.225 54 H C -0.512 174.809 175.328 -0.011 0.000 1.904 54 H CA 0.020 56.060 56.048 -0.013 0.000 1.344 54 H CB -0.107 29.649 29.762 -0.011 0.000 1.744 54 H HN 0.496 nan 8.280 nan 0.000 0.542 55 Q N 0.570 120.382 119.800 0.019 0.000 2.421 55 Q HA 0.371 4.711 4.340 -0.001 0.000 0.280 55 Q C -0.144 175.857 176.000 0.000 0.000 1.085 55 Q CA -1.151 54.661 55.803 0.015 0.000 0.807 55 Q CB 2.391 31.129 28.738 -0.001 0.000 1.405 55 Q HN 0.515 nan 8.270 nan 0.000 0.419 56 R N 1.631 122.135 120.500 0.006 0.000 4.154 56 R HA 0.236 4.576 4.340 -0.001 0.000 0.186 56 R C -0.436 175.859 176.300 -0.008 0.000 1.750 56 R CA 0.346 56.447 56.100 0.003 0.000 1.431 56 R CB -0.894 29.410 30.300 0.006 0.000 1.383 56 R HN 0.341 nan 8.270 nan 0.000 0.788 57 I N 1.974 122.528 120.570 -0.026 0.000 2.509 57 I HA 0.452 4.622 4.170 -0.001 0.000 0.293 57 I C -0.140 175.939 176.117 -0.064 0.000 1.020 57 I CA -0.853 60.421 61.300 -0.043 0.000 1.088 57 I CB 1.954 39.917 38.000 -0.062 0.000 1.267 57 I HN 0.173 nan 8.210 nan 0.000 0.430 58 I N 6.160 126.690 120.570 -0.068 0.000 2.569 58 I HA 0.424 4.594 4.170 -0.001 0.000 0.290 58 I C -0.780 175.244 176.117 -0.154 0.000 1.088 58 I CA -0.939 60.311 61.300 -0.084 0.000 1.047 58 I CB 2.442 40.434 38.000 -0.013 0.000 1.237 58 I HN 0.300 nan 8.210 nan 0.000 0.421 59 V N 4.673 124.420 119.914 -0.278 0.000 2.628 59 V HA 0.734 4.854 4.120 -0.001 0.000 0.306 59 V C -0.691 175.265 176.094 -0.229 0.000 1.045 59 V CA -0.473 61.531 62.300 -0.495 0.000 0.905 59 V CB 2.003 33.015 31.823 -1.352 0.000 0.997 59 V HN 0.599 nan 8.190 nan 0.000 0.436 60 I N 3.047 123.601 120.570 -0.028 0.000 2.607 60 I HA 0.608 4.778 4.170 -0.001 0.000 0.290 60 I C -1.734 174.508 176.117 0.208 0.000 1.129 60 I CA -0.118 61.230 61.300 0.079 0.000 1.042 60 I CB 2.335 40.381 38.000 0.077 0.000 1.242 60 I HN 0.803 nan 8.210 nan 0.000 0.421 61 D N 4.887 125.400 120.400 0.189 0.000 2.616 61 D HA 0.334 4.973 4.640 -0.001 0.000 0.238 61 D C -0.194 176.202 176.300 0.160 0.000 1.354 61 D CA -0.259 53.871 54.000 0.215 0.000 0.970 61 D CB 2.177 43.176 40.800 0.332 0.000 1.369 61 D HN 0.169 nan 8.370 nan 0.000 0.585 62 V N 1.820 121.800 119.914 0.110 0.000 3.644 62 V HA 0.083 4.203 4.120 -0.001 0.000 0.267 62 V C 1.099 177.229 176.094 0.059 0.000 1.277 62 V CA 0.413 62.757 62.300 0.073 0.000 1.096 62 V CB -0.265 31.587 31.823 0.050 0.000 0.828 62 V HN 0.646 nan 8.190 nan 0.000 0.446 63 S N 0.634 116.370 115.700 0.061 0.000 2.549 63 S HA 0.027 4.497 4.470 -0.001 0.000 0.286 63 S C 1.162 175.775 174.600 0.022 0.000 1.314 63 S CA 0.254 58.473 58.200 0.032 0.000 1.062 63 S CB 1.009 64.221 63.200 0.019 0.000 0.865 63 S HN 0.596 nan 8.310 nan 0.000 0.498 64 E N 2.880 123.084 120.200 0.005 0.000 2.118 64 E HA -0.283 4.066 4.350 -0.001 0.000 0.195 64 E C 1.264 177.848 176.600 -0.026 0.000 0.992 64 E CA 1.681 58.078 56.400 -0.005 0.000 0.804 64 E CB -0.357 29.338 29.700 -0.009 0.000 0.741 64 E HN 0.929 nan 8.360 nan 0.000 0.458 65 N N 0.556 119.235 118.700 -0.035 0.000 2.461 65 N HA -0.048 4.692 4.740 -0.001 0.000 0.188 65 N C -0.176 175.272 175.510 -0.104 0.000 1.134 65 N CA 0.237 53.250 53.050 -0.062 0.000 0.878 65 N CB -0.015 38.441 38.487 -0.050 0.000 0.972 65 N HN 0.086 nan 8.380 nan 0.000 0.456 66 R N 0.995 121.437 120.500 -0.097 0.000 3.333 66 R HA -0.154 4.185 4.340 -0.001 0.000 0.256 66 R C -1.145 175.063 176.300 -0.153 0.000 1.010 66 R CA 1.188 57.185 56.100 -0.171 0.000 0.680 66 R CB -1.824 28.180 30.300 -0.493 0.000 1.102 66 R HN 0.649 nan 8.270 nan 0.000 0.440 67 D N -2.033 118.325 120.400 -0.070 0.000 2.865 67 D HA 0.243 4.882 4.640 -0.001 0.000 0.347 67 D C -0.173 176.104 176.300 -0.039 0.000 1.498 67 D CA 0.242 54.199 54.000 -0.070 0.000 0.787 67 D CB 0.805 41.560 40.800 -0.074 0.000 1.190 67 D HN 0.345 nan 8.370 nan 0.000 0.445 68 E N 1.156 121.351 120.200 -0.009 0.000 3.117 68 E HA 0.309 4.659 4.350 -0.001 0.000 0.262 68 E C -0.430 176.193 176.600 0.039 0.000 1.202 68 E CA -0.849 55.554 56.400 0.006 0.000 0.853 68 E CB 0.299 30.009 29.700 0.017 0.000 1.426 68 E HN 0.238 nan 8.360 nan 0.000 0.387 69 R N 0.282 120.786 120.500 0.007 0.000 2.438 69 R HA 0.646 4.986 4.340 -0.001 0.000 0.287 69 R C -0.447 175.945 176.300 0.152 0.000 1.077 69 R CA -0.594 55.549 56.100 0.072 0.000 1.034 69 R CB 1.022 31.226 30.300 -0.159 0.000 0.993 69 R HN 0.438 nan 8.270 nan 0.000 0.459 70 L N 3.160 124.544 121.223 0.267 0.000 2.406 70 L HA 0.386 4.726 4.340 -0.001 0.000 0.272 70 L C -1.332 175.657 176.870 0.197 0.000 0.980 70 L CA -0.592 54.349 54.840 0.169 0.000 0.831 70 L CB 2.173 44.315 42.059 0.138 0.000 1.253 70 L HN 0.304 nan 8.230 nan 0.000 0.406 71 V N 6.462 126.471 119.914 0.158 0.000 2.448 71 V HA 0.488 4.608 4.120 -0.001 0.000 0.295 71 V C -0.327 175.895 176.094 0.214 0.000 1.025 71 V CA -0.470 61.905 62.300 0.126 0.000 0.859 71 V CB 1.696 33.594 31.823 0.124 0.000 0.988 71 V HN 0.575 nan 8.190 nan 0.000 0.431 72 L N 6.577 127.882 121.223 0.136 0.000 2.353 72 L HA 0.586 4.926 4.340 -0.001 0.000 0.270 72 L C -0.675 176.230 176.870 0.058 0.000 1.003 72 L CA -0.160 54.761 54.840 0.136 0.000 0.862 72 L CB 1.450 43.562 42.059 0.089 0.000 1.221 72 L HN 0.483 nan 8.230 nan 0.000 0.430 73 I N 3.785 124.395 120.570 0.067 0.000 2.377 73 I HA 0.282 4.452 4.170 -0.001 0.000 0.293 73 I C -0.117 176.003 176.117 0.005 0.000 0.987 73 I CA -0.619 60.699 61.300 0.031 0.000 1.185 73 I CB 1.455 39.482 38.000 0.045 0.000 1.341 73 I HN 0.612 nan 8.210 nan 0.000 0.455 74 N N 4.356 123.053 118.700 -0.004 0.000 2.688 74 N HA -0.124 4.616 4.740 -0.001 0.000 0.258 74 N C -2.433 173.053 175.510 -0.040 0.000 1.016 74 N CA 0.277 53.318 53.050 -0.016 0.000 0.747 74 N CB -1.182 37.298 38.487 -0.013 0.000 0.895 74 N HN 0.378 nan 8.380 nan 0.000 0.543 75 P HA 0.233 nan 4.420 nan 0.000 0.277 75 P C -0.336 176.933 177.300 -0.052 0.000 1.240 75 P CA 0.156 63.216 63.100 -0.067 0.000 0.798 75 P CB 1.441 33.116 31.700 -0.041 0.000 0.979 76 E N 1.495 121.654 120.200 -0.067 0.000 2.290 76 E HA 0.327 4.677 4.350 -0.001 0.000 0.274 76 E C -1.429 175.144 176.600 -0.045 0.000 0.889 76 E CA -1.013 55.358 56.400 -0.047 0.000 0.760 76 E CB 1.705 31.375 29.700 -0.050 0.000 1.206 76 E HN 0.242 nan 8.360 nan 0.000 0.419 77 L N 6.035 127.243 121.223 -0.025 0.000 2.313 77 L HA 0.228 4.568 4.340 -0.001 0.000 0.282 77 L C 0.076 176.935 176.870 -0.018 0.000 1.092 77 L CA 0.354 55.183 54.840 -0.018 0.000 0.831 77 L CB 0.519 42.576 42.059 -0.003 0.000 1.159 77 L HN 0.792 nan 8.230 nan 0.000 0.442 78 L N 3.844 125.054 121.223 -0.021 0.000 2.168 78 L HA 0.233 4.572 4.340 -0.001 0.000 0.203 78 L C 0.461 177.326 176.870 -0.009 0.000 1.078 78 L CA 0.358 55.187 54.840 -0.017 0.000 0.780 78 L CB -0.228 41.819 42.059 -0.021 0.000 0.939 78 L HN 0.737 nan 8.230 nan 0.000 0.451 79 E N 0.435 120.631 120.200 -0.005 0.000 2.423 79 E HA 0.529 4.879 4.350 -0.001 0.000 0.280 79 E C -1.425 175.177 176.600 0.002 0.000 1.030 79 E CA -1.053 55.347 56.400 -0.001 0.000 0.812 79 E CB 2.208 31.908 29.700 -0.000 0.000 1.313 79 E HN 0.045 nan 8.360 nan 0.000 0.456 80 K N -0.398 120.005 120.400 0.004 0.000 2.556 80 K HA 0.699 5.019 4.320 -0.001 0.000 0.274 80 K C -1.417 175.185 176.600 0.004 0.000 0.966 80 K CA -0.790 55.500 56.287 0.005 0.000 0.865 80 K CB 2.172 34.676 32.500 0.007 0.000 1.444 80 K HN 0.733 nan 8.250 nan 0.000 0.433 81 S N -0.287 115.414 115.700 0.002 0.000 2.547 81 S HA 0.772 5.241 4.470 -0.001 0.000 0.270 81 S C 0.101 174.700 174.600 -0.002 0.000 1.150 81 S CA -0.224 57.977 58.200 0.001 0.000 0.850 81 S CB 1.166 64.367 63.200 0.002 0.000 1.118 81 S HN 1.733 nan 8.310 nan 0.000 0.461 82 G N 1.498 110.297 108.800 -0.003 0.000 2.877 82 G HA2 0.152 4.112 3.960 -0.001 0.000 0.279 82 G HA3 0.152 4.112 3.960 -0.001 0.000 0.279 82 G C -1.161 173.733 174.900 -0.011 0.000 1.431 82 G CA 0.166 45.262 45.100 -0.006 0.000 0.883 82 G HN 1.237 nan 8.290 nan 0.000 0.547 83 E N -1.085 119.106 120.200 -0.014 0.000 2.336 83 E HA 0.877 5.226 4.350 -0.001 0.000 0.267 83 E C 0.250 176.833 176.600 -0.027 0.000 0.906 83 E CA -0.269 56.117 56.400 -0.023 0.000 0.781 83 E CB 2.166 31.853 29.700 -0.021 0.000 1.261 83 E HN 0.922 nan 8.360 nan 0.000 0.436 84 T N -0.706 113.824 114.554 -0.039 0.000 2.658 84 T HA 0.766 5.116 4.350 -0.001 0.000 0.305 84 T C -1.627 173.038 174.700 -0.058 0.000 1.551 84 T CA -0.251 61.824 62.100 -0.041 0.000 0.985 84 T CB 1.296 70.143 68.868 -0.035 0.000 1.731 84 T HN 1.029 nan 8.240 nan 0.000 0.486 85 G N 1.139 109.904 108.800 -0.059 0.000 2.318 85 G HA2 0.516 4.476 3.960 -0.001 0.000 0.306 85 G HA3 0.516 4.476 3.960 -0.001 0.000 0.306 85 G C -1.367 173.491 174.900 -0.070 0.000 1.696 85 G CA -0.149 44.906 45.100 -0.075 0.000 0.905 85 G HN 1.088 nan 8.290 nan 0.000 0.700 86 I N -2.138 118.379 120.570 -0.088 0.000 3.206 86 I HA 0.766 4.936 4.170 -0.001 0.000 0.313 86 I C -0.367 175.681 176.117 -0.116 0.000 1.103 86 I CA -1.393 59.855 61.300 -0.087 0.000 0.985 86 I CB 2.327 40.277 38.000 -0.083 0.000 1.240 86 I HN 0.376 nan 8.210 nan 0.000 0.464 87 E N 2.062 122.195 120.200 -0.111 0.000 2.180 87 E HA 0.245 4.594 4.350 -0.001 0.000 0.283 87 E C -1.048 175.432 176.600 -0.200 0.000 1.061 87 E CA -0.181 56.135 56.400 -0.139 0.000 0.861 87 E CB 0.938 30.583 29.700 -0.091 0.000 1.056 87 E HN 0.473 nan 8.360 nan 0.000 0.407 88 E N 1.360 121.357 120.200 -0.339 0.000 2.191 88 E HA 0.519 4.869 4.350 -0.001 0.000 0.274 88 E C -0.231 176.032 176.600 -0.562 0.000 0.948 88 E CA -0.790 55.343 56.400 -0.445 0.000 0.802 88 E CB 1.908 31.281 29.700 -0.546 0.000 1.137 88 E HN 0.490 nan 8.360 nan 0.000 0.397 89 G N 0.347 108.970 108.800 -0.295 0.000 2.537 89 G HA2 0.518 4.477 3.960 -0.001 0.000 0.308 89 G HA3 0.518 4.477 3.960 -0.001 0.000 0.308 89 G C -1.387 173.604 174.900 0.151 0.000 1.237 89 G CA -0.454 44.611 45.100 -0.059 0.000 0.968 89 G HN 0.593 nan 8.290 nan 0.000 0.481 90 C N 2.143 121.699 119.300 0.428 0.000 2.609 90 C HA 0.527 4.987 4.460 -0.001 0.000 0.313 90 C C 1.643 176.783 174.990 0.250 0.000 1.175 90 C CA -0.726 58.574 59.018 0.471 0.000 1.434 90 C CB 0.237 28.412 27.740 0.725 0.000 2.005 90 C HN 0.754 nan 8.230 nan 0.000 0.471 91 L N 3.307 124.644 121.223 0.190 0.000 2.131 91 L HA -0.059 4.281 4.340 -0.001 0.000 0.210 91 L C 2.407 179.310 176.870 0.055 0.000 1.092 91 L CA 1.513 56.410 54.840 0.096 0.000 0.759 91 L CB -0.314 41.802 42.059 0.094 0.000 0.903 91 L HN 0.815 nan 8.230 nan 0.000 0.435 92 S N -0.471 115.311 115.700 0.138 0.000 2.522 92 S HA 0.146 4.616 4.470 -0.001 0.000 0.227 92 S C 1.112 175.728 174.600 0.026 0.000 0.986 92 S CA 0.544 58.841 58.200 0.162 0.000 0.929 92 S CB 0.041 63.360 63.200 0.198 0.000 0.769 92 S HN 0.285 nan 8.310 nan 0.000 0.529 93 I N 1.419 121.992 120.570 0.005 0.000 2.934 93 I HA 0.216 4.385 4.170 -0.001 0.000 0.312 93 I C -2.070 174.024 176.117 -0.037 0.000 1.342 93 I CA -2.051 59.230 61.300 -0.032 0.000 0.946 93 I CB 1.020 38.988 38.000 -0.053 0.000 2.034 93 I HN -0.065 nan 8.210 nan 0.000 0.604 94 P HA -0.303 nan 4.420 nan 0.000 0.228 94 P C 0.036 177.298 177.300 -0.064 0.000 0.810 94 P CA 1.985 64.951 63.100 -0.223 0.000 1.088 94 P CB 0.054 31.613 31.700 -0.236 0.000 0.687 95 E N -2.480 117.710 120.200 -0.016 0.000 4.139 95 E HA 0.305 4.654 4.350 -0.001 0.000 0.227 95 E C -0.433 176.195 176.600 0.046 0.000 1.187 95 E CA -0.241 56.170 56.400 0.018 0.000 1.324 95 E CB 0.683 30.387 29.700 0.007 0.000 1.207 95 E HN 0.131 nan 8.360 nan 0.000 0.422 96 Q N 0.728 120.584 119.800 0.093 0.000 2.413 96 Q HA 0.542 4.881 4.340 -0.001 0.000 0.276 96 Q C -1.072 175.032 176.000 0.174 0.000 1.099 96 Q CA -0.456 55.425 55.803 0.130 0.000 0.814 96 Q CB 1.879 30.708 28.738 0.152 0.000 1.379 96 Q HN 0.121 nan 8.270 nan 0.000 0.436 97 R N 0.523 121.093 120.500 0.117 0.000 2.725 97 R HA 0.972 5.312 4.340 -0.001 0.000 0.277 97 R C -1.544 174.766 176.300 0.016 0.000 0.987 97 R CA -1.037 55.072 56.100 0.014 0.000 0.901 97 R CB 2.241 32.521 30.300 -0.033 0.000 1.207 97 R HN 0.633 nan 8.270 nan 0.000 0.463 98 A N 2.176 124.930 122.820 -0.110 0.000 2.605 98 A HA 0.366 4.686 4.320 -0.001 0.000 0.294 98 A C -1.589 175.919 177.584 -0.127 0.000 1.062 98 A CA -0.717 51.300 52.037 -0.033 0.000 0.682 98 A CB 1.573 20.668 19.000 0.158 0.000 1.278 98 A HN 0.615 nan 8.150 nan 0.000 0.410 99 L N 2.068 123.257 121.223 -0.057 0.000 2.360 99 L HA 0.553 4.892 4.340 -0.001 0.000 0.276 99 L C -1.060 175.777 176.870 -0.054 0.000 1.121 99 L CA -0.159 54.639 54.840 -0.071 0.000 0.845 99 L CB 0.922 42.958 42.059 -0.039 0.000 1.143 99 L HN 0.521 nan 8.230 nan 0.000 0.452 100 V N 6.418 126.270 119.914 -0.102 0.000 2.588 100 V HA 0.406 4.526 4.120 -0.001 0.000 0.304 100 V C -2.150 173.831 176.094 -0.189 0.000 1.042 100 V CA -1.467 60.758 62.300 -0.125 0.000 0.877 100 V CB 1.990 33.733 31.823 -0.134 0.000 0.996 100 V HN 0.698 nan 8.190 nan 0.000 0.425 101 P HA 0.382 nan 4.420 nan 0.000 0.276 101 P C -0.916 176.222 177.300 -0.271 0.000 1.235 101 P CA -0.222 62.766 63.100 -0.186 0.000 0.772 101 P CB 0.837 32.465 31.700 -0.120 0.000 0.871 102 R N 1.501 121.902 120.500 -0.165 0.000 2.774 102 R HA 0.674 5.013 4.340 -0.001 0.000 0.272 102 R C -0.534 175.724 176.300 -0.070 0.000 1.000 102 R CA -1.149 54.870 56.100 -0.134 0.000 0.906 102 R CB 1.967 32.201 30.300 -0.110 0.000 1.227 102 R HN 0.481 nan 8.270 nan 0.000 0.468 103 A N 0.791 123.585 122.820 -0.042 0.000 2.425 103 A HA 0.057 4.376 4.320 -0.001 0.000 0.249 103 A C 1.087 178.659 177.584 -0.020 0.000 1.084 103 A CA -0.088 51.936 52.037 -0.021 0.000 0.781 103 A CB 0.407 19.403 19.000 -0.006 0.000 1.019 103 A HN 0.952 nan 8.150 nan 0.000 0.490 104 E N 1.194 121.385 120.200 -0.016 0.000 2.072 104 E HA -0.068 4.281 4.350 -0.001 0.000 0.190 104 E C -0.025 176.571 176.600 -0.006 0.000 0.982 104 E CA 0.962 57.354 56.400 -0.013 0.000 0.803 104 E CB 0.035 29.728 29.700 -0.012 0.000 0.755 104 E HN 0.655 nan 8.360 nan 0.000 0.453 105 K N 0.508 120.906 120.400 -0.002 0.000 2.316 105 K HA 0.382 4.702 4.320 -0.001 0.000 0.251 105 K C -1.047 175.556 176.600 0.006 0.000 0.934 105 K CA -0.717 55.572 56.287 0.003 0.000 0.802 105 K CB 2.756 35.258 32.500 0.004 0.000 1.171 105 K HN -0.030 nan 8.250 nan 0.000 0.426 106 V N -1.212 118.707 119.914 0.010 0.000 2.841 106 V HA 0.569 4.689 4.120 -0.001 0.000 0.310 106 V C -1.168 174.932 176.094 0.010 0.000 1.090 106 V CA -0.989 61.316 62.300 0.010 0.000 0.930 106 V CB 1.897 33.727 31.823 0.012 0.000 1.014 106 V HN 0.755 nan 8.190 nan 0.000 0.425 107 K N 4.148 124.550 120.400 0.004 0.000 2.358 107 K HA 0.770 5.090 4.320 -0.001 0.000 0.260 107 K C -0.879 175.711 176.600 -0.017 0.000 0.956 107 K CA -0.701 55.586 56.287 -0.001 0.000 0.834 107 K CB 1.671 34.171 32.500 -0.001 0.000 1.102 107 K HN 0.967 nan 8.250 nan 0.000 0.431 108 I N -0.243 120.308 120.570 -0.032 0.000 3.170 108 I HA 0.644 4.814 4.170 -0.001 0.000 0.312 108 I C -1.068 174.967 176.117 -0.136 0.000 1.085 108 I CA -1.236 60.021 61.300 -0.071 0.000 0.999 108 I CB 2.061 40.019 38.000 -0.071 0.000 1.233 108 I HN 0.541 nan 8.210 nan 0.000 0.467 109 R N 2.295 122.687 120.500 -0.181 0.000 2.686 109 R HA 0.896 5.236 4.340 -0.001 0.000 0.283 109 R C -1.654 174.438 176.300 -0.347 0.000 0.978 109 R CA -0.416 55.529 56.100 -0.258 0.000 0.897 109 R CB 2.155 32.368 30.300 -0.146 0.000 1.192 109 R HN 1.097 nan 8.270 nan 0.000 0.457 110 A N 3.780 126.251 122.820 -0.581 0.000 2.557 110 A HA 0.538 4.858 4.320 -0.001 0.000 0.292 110 A C -1.835 175.545 177.584 -0.339 0.000 1.139 110 A CA -0.824 50.930 52.037 -0.472 0.000 0.665 110 A CB 1.283 19.988 19.000 -0.492 0.000 1.285 110 A HN 0.556 nan 8.150 nan 0.000 0.433 111 L N 1.517 122.715 121.223 -0.042 0.000 2.317 111 L HA 0.465 4.805 4.340 -0.001 0.000 0.281 111 L C -0.189 176.882 176.870 0.336 0.000 1.024 111 L CA -0.962 53.963 54.840 0.142 0.000 0.810 111 L CB 1.595 43.701 42.059 0.078 0.000 1.240 111 L HN 0.979 nan 8.230 nan 0.000 0.427 112 D N 1.270 121.909 120.400 0.398 0.000 2.425 112 D HA 0.073 4.712 4.640 -0.001 0.000 0.274 112 D C 1.038 177.419 176.300 0.135 0.000 1.242 112 D CA -0.508 53.647 54.000 0.259 0.000 1.060 112 D CB 0.564 41.369 40.800 0.009 0.000 1.112 112 D HN 0.379 nan 8.370 nan 0.000 0.561 113 R N -0.979 119.571 120.500 0.084 0.000 2.152 113 R HA -0.108 4.232 4.340 -0.001 0.000 0.232 113 R C 0.173 176.508 176.300 0.059 0.000 1.117 113 R CA 1.257 57.402 56.100 0.074 0.000 0.981 113 R CB -0.105 30.242 30.300 0.078 0.000 0.870 113 R HN 0.424 nan 8.270 nan 0.000 0.451 114 D N -1.240 119.191 120.400 0.052 0.000 2.342 114 D HA 0.133 4.773 4.640 -0.001 0.000 0.221 114 D C 0.905 177.235 176.300 0.051 0.000 1.101 114 D CA 0.800 54.825 54.000 0.043 0.000 0.837 114 D CB 0.841 41.659 40.800 0.031 0.000 0.938 114 D HN 0.461 nan 8.370 nan 0.000 0.508 115 G N 1.390 110.231 108.800 0.067 0.000 2.184 115 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.264 115 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.264 115 G C 0.316 175.265 174.900 0.081 0.000 0.975 115 G CA -0.028 45.112 45.100 0.067 0.000 0.642 115 G HN 0.337 nan 8.290 nan 0.000 0.536 116 K N 1.421 121.878 120.400 0.096 0.000 2.339 116 K HA 0.380 4.699 4.320 -0.001 0.000 0.286 116 K C -2.542 174.172 176.600 0.190 0.000 1.050 116 K CA -1.597 54.756 56.287 0.110 0.000 0.956 116 K CB 0.997 33.550 32.500 0.088 0.000 0.990 116 K HN 0.094 nan 8.250 nan 0.000 0.475 117 P HA 0.053 nan 4.420 nan 0.000 0.271 117 P C -1.048 176.391 177.300 0.230 0.000 1.218 117 P CA -0.065 63.111 63.100 0.125 0.000 0.780 117 P CB 0.346 32.073 31.700 0.045 0.000 0.901 118 F N -1.331 118.627 119.950 0.015 0.000 2.678 118 F HA 0.572 5.099 4.527 -0.000 0.000 0.308 118 F C -1.049 174.760 175.800 0.015 0.000 1.118 118 F CA -1.101 56.908 58.000 0.015 0.000 0.959 118 F CB 1.463 40.474 39.000 0.018 0.000 1.305 118 F HN 0.142 nan 8.300 nan 0.000 0.443 119 E N 2.158 122.387 120.200 0.048 0.000 2.202 119 E HA 0.673 5.022 4.350 -0.001 0.000 0.272 119 E C -1.852 174.812 176.600 0.107 0.000 0.951 119 E CA -1.208 55.171 56.400 -0.035 0.000 0.813 119 E CB 2.803 32.502 29.700 -0.001 0.000 1.151 119 E HN 0.638 nan 8.360 nan 0.000 0.398 120 L N 1.514 122.766 121.223 0.048 0.000 2.455 120 L HA 0.330 4.669 4.340 -0.001 0.000 0.264 120 L C -1.398 175.507 176.870 0.059 0.000 0.968 120 L CA -0.273 54.636 54.840 0.116 0.000 0.827 120 L CB 2.054 44.233 42.059 0.201 0.000 1.317 120 L HN 0.469 nan 8.230 nan 0.000 0.407 121 E N 3.669 123.905 120.200 0.060 0.000 2.145 121 E HA 0.734 5.084 4.350 -0.001 0.000 0.270 121 E C -1.068 175.557 176.600 0.042 0.000 0.906 121 E CA -0.715 55.708 56.400 0.039 0.000 0.761 121 E CB 1.812 31.530 29.700 0.031 0.000 1.116 121 E HN 0.734 nan 8.360 nan 0.000 0.408 122 A N 3.283 126.124 122.820 0.035 0.000 2.356 122 A HA 0.630 4.949 4.320 -0.001 0.000 0.323 122 A C -0.940 176.657 177.584 0.021 0.000 1.119 122 A CA -0.583 51.474 52.037 0.034 0.000 0.790 122 A CB 1.691 20.715 19.000 0.040 0.000 1.273 122 A HN 0.591 nan 8.150 nan 0.000 0.452 123 D N -0.839 119.571 120.400 0.018 0.000 2.579 123 D HA 0.600 5.240 4.640 -0.001 0.000 0.257 123 D C 0.736 177.039 176.300 0.006 0.000 1.176 123 D CA 0.994 55.000 54.000 0.009 0.000 0.914 123 D CB 1.662 42.467 40.800 0.009 0.000 1.431 123 D HN 1.546 nan 8.370 nan 0.000 0.454 124 G N 0.374 109.173 108.800 -0.001 0.000 2.596 124 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.295 124 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.295 124 G C 0.946 175.840 174.900 -0.010 0.000 1.240 124 G CA 0.503 45.599 45.100 -0.007 0.000 0.985 124 G HN 0.773 nan 8.290 nan 0.000 0.555 125 L N -0.099 121.118 121.223 -0.011 0.000 2.141 125 L HA 0.205 4.544 4.340 -0.001 0.000 0.209 125 L C 2.661 179.527 176.870 -0.006 0.000 1.094 125 L CA 2.772 57.602 54.840 -0.017 0.000 0.763 125 L CB -0.619 41.430 42.059 -0.018 0.000 0.908 125 L HN 0.715 nan 8.230 nan 0.000 0.437 126 L N -0.052 121.177 121.223 0.009 0.000 2.017 126 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 126 L C 2.549 179.435 176.870 0.026 0.000 1.073 126 L CA 2.120 56.975 54.840 0.025 0.000 0.745 126 L CB -1.112 40.968 42.059 0.036 0.000 0.894 126 L HN 0.267 nan 8.230 nan 0.000 0.432 127 A N -0.418 122.414 122.820 0.019 0.000 1.940 127 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 127 A C 2.296 179.890 177.584 0.016 0.000 1.176 127 A CA 2.335 54.383 52.037 0.018 0.000 0.631 127 A CB -0.929 18.076 19.000 0.009 0.000 0.814 127 A HN 0.543 nan 8.150 nan 0.000 0.446 128 I N -1.304 119.267 120.570 0.003 0.000 2.286 128 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 128 I C 2.678 178.809 176.117 0.023 0.000 1.104 128 I CA 1.026 62.324 61.300 -0.004 0.000 1.397 128 I CB -0.292 37.686 38.000 -0.037 0.000 1.072 128 I HN 0.583 nan 8.210 nan 0.000 0.417 129 C N 1.296 120.602 119.300 0.010 0.000 2.453 129 C HA -0.141 4.319 4.460 -0.001 0.000 0.277 129 C C 2.744 177.791 174.990 0.094 0.000 1.262 129 C CA 0.703 59.733 59.018 0.019 0.000 1.718 129 C CB -0.819 26.922 27.740 0.001 0.000 2.031 129 C HN 0.401 nan 8.230 nan 0.000 0.480 130 I N 0.588 121.203 120.570 0.075 0.000 2.151 130 I HA -0.303 3.867 4.170 -0.001 0.000 0.243 130 I C 2.782 178.958 176.117 0.097 0.000 1.080 130 I CA 2.084 63.433 61.300 0.081 0.000 1.339 130 I CB -0.701 37.334 38.000 0.059 0.000 1.039 130 I HN 0.521 nan 8.210 nan 0.000 0.409 131 Q N -0.660 119.194 119.800 0.090 0.000 2.124 131 Q HA -0.292 4.048 4.340 -0.001 0.000 0.202 131 Q C 2.067 178.152 176.000 0.141 0.000 0.977 131 Q CA 1.979 57.838 55.803 0.093 0.000 0.850 131 Q CB -0.325 28.451 28.738 0.063 0.000 0.901 131 Q HN 0.644 nan 8.270 nan 0.000 0.429 132 H N 0.196 119.301 119.070 0.058 0.000 2.403 132 H HA -0.039 4.517 4.556 -0.001 0.000 0.298 132 H C 1.723 177.124 175.328 0.122 0.000 1.059 132 H CA 1.062 57.161 56.048 0.085 0.000 1.363 132 H CB 0.468 30.278 29.762 0.081 0.000 1.410 132 H HN 0.093 nan 8.280 nan 0.000 0.528 133 E N 0.719 121.108 120.200 0.314 0.000 2.046 133 E HA -0.146 4.204 4.350 -0.001 0.000 0.190 133 E C 2.341 179.034 176.600 0.155 0.000 0.982 133 E CA 0.998 57.558 56.400 0.267 0.000 0.800 133 E CB -0.312 29.500 29.700 0.186 0.000 0.756 133 E HN 0.612 nan 8.360 nan 0.000 0.449 134 M N 1.001 120.663 119.600 0.103 0.000 2.144 134 M HA -0.197 4.282 4.480 -0.001 0.000 0.260 134 M C 1.593 177.921 176.300 0.046 0.000 1.067 134 M CA 1.360 56.699 55.300 0.065 0.000 1.095 134 M CB -0.333 32.297 32.600 0.050 0.000 1.365 134 M HN -0.067 nan 8.290 nan 0.000 0.406 135 D N -0.660 119.752 120.400 0.020 0.000 2.178 135 D HA -0.163 4.476 4.640 -0.001 0.000 0.201 135 D C 1.936 178.186 176.300 -0.083 0.000 0.980 135 D CA 1.107 55.082 54.000 -0.043 0.000 0.842 135 D CB -0.344 40.408 40.800 -0.081 0.000 0.948 135 D HN 0.367 nan 8.370 nan 0.000 0.472 136 H N 0.069 119.114 119.070 -0.042 0.000 2.353 136 H HA -0.006 4.549 4.556 -0.001 0.000 0.300 136 H C 2.198 177.520 175.328 -0.010 0.000 1.090 136 H CA 0.738 56.762 56.048 -0.040 0.000 1.327 136 H CB -0.298 29.441 29.762 -0.039 0.000 1.383 136 H HN 0.199 nan 8.280 nan 0.000 0.508 137 L N 1.003 122.302 121.223 0.127 0.000 2.353 137 L HA -0.093 4.246 4.340 -0.001 0.000 0.220 137 L C 1.779 178.686 176.870 0.060 0.000 1.133 137 L CA 0.652 55.540 54.840 0.081 0.000 0.798 137 L CB -0.081 42.010 42.059 0.053 0.000 0.922 137 L HN 0.124 nan 8.230 nan 0.000 0.445 138 V N -3.930 116.006 119.914 0.038 0.000 3.121 138 V HA 0.522 4.642 4.120 -0.001 0.000 0.344 138 V C 1.154 177.247 176.094 -0.002 0.000 1.390 138 V CA 0.074 62.381 62.300 0.012 0.000 1.177 138 V CB -0.337 31.484 31.823 -0.004 0.000 1.163 138 V HN 0.374 nan 8.190 nan 0.000 0.484 139 G N 0.723 109.537 108.800 0.023 0.000 2.225 139 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.267 139 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.267 139 G C 0.103 174.971 174.900 -0.052 0.000 1.024 139 G CA 0.926 46.032 45.100 0.009 0.000 0.784 139 G HN 0.826 nan 8.290 nan 0.000 0.507 140 K N -0.346 119.992 120.400 -0.103 0.000 2.207 140 K HA 0.781 5.100 4.320 -0.001 0.000 0.255 140 K C 0.024 176.448 176.600 -0.294 0.000 0.941 140 K CA -0.951 55.230 56.287 -0.177 0.000 0.825 140 K CB 0.836 33.236 32.500 -0.166 0.000 1.119 140 K HN 0.168 nan 8.250 nan 0.000 0.430 141 L N 4.683 125.742 121.223 -0.274 0.000 2.341 141 L HA 0.385 4.725 4.340 -0.001 0.000 0.267 141 L C 1.077 177.845 176.870 -0.171 0.000 1.009 141 L CA -0.963 53.682 54.840 -0.324 0.000 0.819 141 L CB 1.235 43.123 42.059 -0.286 0.000 1.323 141 L HN 0.775 nan 8.230 nan 0.000 0.425 142 F N 1.310 121.234 119.950 -0.044 0.000 2.192 142 F HA -0.259 4.267 4.527 -0.001 0.000 0.301 142 F C 2.098 178.019 175.800 0.202 0.000 1.079 142 F CA 1.632 59.744 58.000 0.186 0.000 1.303 142 F CB -0.671 38.432 39.000 0.172 0.000 1.024 142 F HN 0.556 nan 8.300 nan 0.000 0.494 143 M N -0.340 119.037 119.600 -0.373 0.000 2.460 143 M HA -0.056 4.424 4.480 -0.001 0.000 0.263 143 M C 0.855 177.125 176.300 -0.050 0.000 1.071 143 M CA 1.774 56.966 55.300 -0.179 0.000 1.096 143 M CB -0.865 31.508 32.600 -0.377 0.000 1.408 143 M HN -0.025 nan 8.290 nan 0.000 0.463 144 D N 0.580 120.911 120.400 -0.114 0.000 2.264 144 D HA -0.105 4.534 4.640 -0.001 0.000 0.208 144 D C 1.504 177.706 176.300 -0.163 0.000 0.966 144 D CA 1.322 55.216 54.000 -0.176 0.000 0.864 144 D CB -0.404 40.219 40.800 -0.296 0.000 0.933 144 D HN 0.594 nan 8.370 nan 0.000 0.499 145 Y N 0.500 120.809 120.300 0.015 0.000 2.457 145 Y HA 0.059 4.609 4.550 -0.001 0.000 0.292 145 Y C 1.376 177.300 175.900 0.039 0.000 1.125 145 Y CA -0.011 58.111 58.100 0.037 0.000 1.254 145 Y CB 0.142 38.644 38.460 0.071 0.000 1.012 145 Y HN -0.138 nan 8.280 nan 0.000 0.555 146 L N -0.182 121.151 121.223 0.183 0.000 2.468 146 L HA 0.191 4.531 4.340 -0.001 0.000 0.254 146 L C 0.940 177.849 176.870 0.066 0.000 1.171 146 L CA -0.745 54.169 54.840 0.124 0.000 0.809 146 L CB 0.368 42.502 42.059 0.126 0.000 1.155 146 L HN -0.003 nan 8.230 nan 0.000 0.473 147 S N -0.035 115.698 115.700 0.054 0.000 2.600 147 S HA 0.183 4.653 4.470 -0.001 0.000 0.265 147 S C -1.907 172.705 174.600 0.020 0.000 1.325 147 S CA -0.959 57.260 58.200 0.033 0.000 1.002 147 S CB 0.981 64.200 63.200 0.031 0.000 0.921 147 S HN 0.404 nan 8.310 nan 0.000 0.554 148 P HA -0.071 nan 4.420 nan 0.000 0.215 148 P C 1.283 178.586 177.300 0.006 0.000 1.153 148 P CA 1.033 64.135 63.100 0.002 0.000 0.853 148 P CB -0.153 31.547 31.700 0.000 0.000 0.788 149 L N -0.930 120.300 121.223 0.011 0.000 2.056 149 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 149 L C 2.429 179.309 176.870 0.017 0.000 1.078 149 L CA 1.707 56.554 54.840 0.012 0.000 0.749 149 L CB -1.143 40.924 42.059 0.013 0.000 0.901 149 L HN -0.180 nan 8.230 nan 0.000 0.433 150 K N -0.207 120.208 120.400 0.025 0.000 2.062 150 K HA -0.116 4.204 4.320 -0.001 0.000 0.205 150 K C 2.218 178.835 176.600 0.029 0.000 1.051 150 K CA 1.224 57.531 56.287 0.035 0.000 0.941 150 K CB -0.097 32.434 32.500 0.052 0.000 0.719 150 K HN 0.297 nan 8.250 nan 0.000 0.440 151 Q N -0.025 119.785 119.800 0.018 0.000 2.135 151 Q HA -0.245 4.094 4.340 -0.001 0.000 0.204 151 Q C 2.162 178.158 176.000 -0.007 0.000 0.981 151 Q CA 1.728 57.529 55.803 -0.004 0.000 0.856 151 Q CB -0.111 28.616 28.738 -0.017 0.000 0.902 151 Q HN 0.496 nan 8.270 nan 0.000 0.425 152 Q N 0.515 120.315 119.800 -0.000 0.000 2.050 152 Q HA -0.239 4.101 4.340 -0.001 0.000 0.202 152 Q C 2.367 178.369 176.000 0.004 0.000 0.980 152 Q CA 2.015 57.817 55.803 -0.001 0.000 0.840 152 Q CB -0.037 28.703 28.738 0.002 0.000 0.898 152 Q HN 0.333 nan 8.270 nan 0.000 0.424 153 R N 0.758 121.265 120.500 0.011 0.000 2.096 153 R HA -0.082 4.258 4.340 -0.001 0.000 0.235 153 R C 2.019 178.330 176.300 0.018 0.000 1.127 153 R CA 1.637 57.746 56.100 0.016 0.000 0.968 153 R CB -1.406 28.908 30.300 0.022 0.000 0.861 153 R HN 0.475 nan 8.270 nan 0.000 0.440 154 I N 0.162 120.743 120.570 0.019 0.000 2.179 154 I HA -0.268 3.902 4.170 -0.001 0.000 0.242 154 I C 2.852 178.969 176.117 0.000 0.000 1.088 154 I CA 1.570 62.881 61.300 0.017 0.000 1.357 154 I CB -0.349 37.655 38.000 0.007 0.000 1.051 154 I HN 0.324 nan 8.210 nan 0.000 0.409 155 R N 0.597 121.091 120.500 -0.010 0.000 2.083 155 R HA -0.210 4.129 4.340 -0.001 0.000 0.237 155 R C 2.307 178.606 176.300 -0.001 0.000 1.137 155 R CA 1.559 57.652 56.100 -0.011 0.000 0.951 155 R CB -0.371 29.920 30.300 -0.015 0.000 0.851 155 R HN 0.510 nan 8.270 nan 0.000 0.434 156 Q N 0.200 120.002 119.800 0.003 0.000 2.230 156 Q HA -0.100 4.240 4.340 -0.001 0.000 0.202 156 Q C 1.827 177.833 176.000 0.009 0.000 0.963 156 Q CA 1.106 56.913 55.803 0.006 0.000 0.866 156 Q CB 0.110 28.852 28.738 0.007 0.000 0.931 156 Q HN 0.305 nan 8.270 nan 0.000 0.452 157 K N -0.059 120.348 120.400 0.012 0.000 2.116 157 K HA -0.036 4.284 4.320 -0.001 0.000 0.203 157 K C 2.057 178.665 176.600 0.013 0.000 1.052 157 K CA 0.810 57.105 56.287 0.015 0.000 0.952 157 K CB 0.170 32.683 32.500 0.021 0.000 0.729 157 K HN -0.008 nan 8.250 nan 0.000 0.446 158 V N 1.983 121.903 119.914 0.009 0.000 2.307 158 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 158 V C 2.581 178.682 176.094 0.012 0.000 1.045 158 V CA 2.485 64.788 62.300 0.005 0.000 1.024 158 V CB -0.808 31.013 31.823 -0.003 0.000 0.651 158 V HN 0.516 nan 8.190 nan 0.000 0.449 159 E N 0.208 120.416 120.200 0.013 0.000 2.501 159 E HA -0.201 4.149 4.350 -0.001 0.000 0.203 159 E C 2.000 178.610 176.600 0.017 0.000 1.072 159 E CA 1.554 57.964 56.400 0.016 0.000 0.885 159 E CB -0.945 28.762 29.700 0.012 0.000 0.813 159 E HN 0.782 nan 8.360 nan 0.000 0.556 160 K N -0.972 119.437 120.400 0.015 0.000 2.334 160 K HA 0.664 4.983 4.320 -0.001 0.000 0.195 160 K C 1.761 178.372 176.600 0.017 0.000 1.045 160 K CA 0.901 57.197 56.287 0.015 0.000 1.004 160 K CB -0.727 31.781 32.500 0.013 0.000 0.837 160 K HN 0.869 nan 8.250 nan 0.000 0.510 161 L N -0.406 120.829 121.223 0.019 0.000 2.793 161 L HA 0.578 4.917 4.340 -0.001 0.000 0.188 161 L C 1.246 178.136 176.870 0.035 0.000 1.949 161 L CA 0.616 55.469 54.840 0.022 0.000 2.556 161 L CB -0.488 41.580 42.059 0.016 0.000 2.898 161 L HN 0.361 nan 8.230 nan 0.000 0.621 162 D N -2.194 118.234 120.400 0.047 0.000 2.808 162 D HA -0.211 4.429 4.640 -0.001 0.000 0.195 162 D C 1.200 177.538 176.300 0.062 0.000 1.057 162 D CA 1.879 55.928 54.000 0.081 0.000 1.026 162 D CB -0.340 40.525 40.800 0.108 0.000 1.115 162 D HN 0.886 nan 8.370 nan 0.000 0.421 163 R N -0.449 120.077 120.500 0.042 0.000 2.120 163 R HA 0.781 5.121 4.340 -0.001 0.000 0.117 163 R C 1.458 177.776 176.300 0.030 0.000 1.688 163 R CA 0.193 56.312 56.100 0.032 0.000 1.540 163 R CB -0.503 29.812 30.300 0.025 0.000 1.245 163 R HN 0.678 nan 8.270 nan 0.000 0.482 164 L N 0.000 121.237 121.223 0.023 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.852 54.840 0.021 0.000 0.813 164 L CB 0.000 nan 42.059 nan 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502