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 2pf4_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDKVLNREES LQLMDLLGLE RSAWGNIPLM RKAYLKKCKE FHPDXXXDEE DATA SEQUENCE KMKKMNTLYK KMEDGVKYAH QPDFGGFWXX XXXXASSLNP GVDAIYCKQW DATA SEQUENCE PECVKKMSTN CICLLCLLRM KHENRKLYRK DPLVWVDCYC FDCFRMWFGL DATA SEQUENCE DLCEGTLLLW CDIIGQTTYR DL 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 0.000 175.997 176.300 -0.505 0.000 1.140 1 M CA 0.000 54.918 55.300 -0.637 0.000 0.988 1 M CB 0.000 31.917 32.600 -1.138 0.000 1.302 2 D N 0.428 120.635 120.400 -0.321 0.000 2.263 2 D HA -0.189 4.450 4.640 -0.001 0.000 0.208 2 D C 1.252 177.650 176.300 0.162 0.000 0.971 2 D CA 1.118 55.198 54.000 0.133 0.000 0.867 2 D CB -0.088 40.888 40.800 0.293 0.000 0.929 2 D HN 0.343 nan 8.370 nan 0.000 0.492 3 K N 0.089 120.512 120.400 0.039 0.000 2.374 3 K HA 0.140 4.459 4.320 -0.001 0.000 0.196 3 K C 1.812 178.442 176.600 0.049 0.000 1.023 3 K CA -0.089 56.229 56.287 0.051 0.000 1.103 3 K CB 0.510 33.023 32.500 0.021 0.000 0.848 3 K HN -0.047 nan 8.250 nan 0.000 0.528 4 V N 0.318 120.270 119.914 0.065 0.000 2.239 4 V HA -0.107 4.012 4.120 -0.001 0.000 0.242 4 V C 0.922 177.101 176.094 0.141 0.000 1.038 4 V CA 1.327 63.672 62.300 0.074 0.000 1.002 4 V CB -0.180 31.675 31.823 0.053 0.000 0.641 4 V HN 0.112 nan 8.190 nan 0.000 0.449 5 L N -1.126 120.274 121.223 0.295 0.000 2.242 5 L HA 0.435 4.774 4.340 -0.001 0.000 0.261 5 L C 0.061 177.054 176.870 0.205 0.000 1.052 5 L CA -0.569 54.392 54.840 0.201 0.000 0.972 5 L CB 1.163 43.322 42.059 0.167 0.000 1.562 5 L HN 0.534 nan 8.230 nan 0.000 0.509 6 N N -1.899 116.848 118.700 0.078 0.000 2.725 6 N HA 0.395 5.134 4.740 -0.001 0.000 0.312 6 N C 0.555 176.011 175.510 -0.090 0.000 1.295 6 N CA -0.771 52.308 53.050 0.049 0.000 0.914 6 N CB 1.273 39.775 38.487 0.024 0.000 1.177 6 N HN 0.230 nan 8.380 nan 0.000 0.601 7 R N -0.010 120.441 120.500 -0.082 0.000 2.080 7 R HA -0.194 4.146 4.340 -0.001 0.000 0.236 7 R C 1.882 178.071 176.300 -0.184 0.000 1.137 7 R CA 2.025 58.025 56.100 -0.167 0.000 0.943 7 R CB -0.695 29.555 30.300 -0.082 0.000 0.846 7 R HN 0.780 nan 8.270 nan 0.000 0.431 8 E N 0.969 121.103 120.200 -0.110 0.000 2.049 8 E HA -0.231 4.118 4.350 -0.001 0.000 0.198 8 E C 1.702 178.237 176.600 -0.108 0.000 1.007 8 E CA 1.858 58.204 56.400 -0.090 0.000 0.809 8 E CB 0.006 29.675 29.700 -0.052 0.000 0.749 8 E HN 0.202 nan 8.360 nan 0.000 0.450 9 E N 0.068 120.203 120.200 -0.109 0.000 2.028 9 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 9 E C 2.070 178.555 176.600 -0.193 0.000 0.988 9 E CA 1.234 57.573 56.400 -0.102 0.000 0.799 9 E CB -0.652 29.015 29.700 -0.056 0.000 0.755 9 E HN 0.260 nan 8.360 nan 0.000 0.447 10 S N 0.033 115.509 115.700 -0.374 0.000 2.406 10 S HA -0.270 4.199 4.470 -0.001 0.000 0.242 10 S C 1.858 176.136 174.600 -0.536 0.000 1.079 10 S CA 1.751 59.465 58.200 -0.811 0.000 1.133 10 S CB -0.435 61.892 63.200 -1.455 0.000 1.005 10 S HN 0.258 nan 8.310 nan 0.000 0.443 11 L N 0.398 121.415 121.223 -0.342 0.000 2.072 11 L HA -0.061 4.278 4.340 -0.001 0.000 0.205 11 L C 3.021 179.828 176.870 -0.106 0.000 1.079 11 L CA 1.372 56.098 54.840 -0.190 0.000 0.752 11 L CB -0.767 41.210 42.059 -0.137 0.000 0.906 11 L HN 0.425 nan 8.230 nan 0.000 0.436 12 Q N 0.046 119.791 119.800 -0.092 0.000 2.030 12 Q HA -0.269 4.070 4.340 -0.001 0.000 0.204 12 Q C 2.270 178.264 176.000 -0.010 0.000 0.986 12 Q CA 1.747 57.526 55.803 -0.040 0.000 0.843 12 Q CB -0.338 28.382 28.738 -0.031 0.000 0.904 12 Q HN 0.305 nan 8.270 nan 0.000 0.420 13 L N -0.140 121.078 121.223 -0.008 0.000 2.131 13 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 13 L C 2.128 179.045 176.870 0.077 0.000 1.092 13 L CA 1.605 56.481 54.840 0.059 0.000 0.759 13 L CB -0.246 41.868 42.059 0.092 0.000 0.903 13 L HN 0.220 nan 8.230 nan 0.000 0.435 14 M N -0.630 118.992 119.600 0.037 0.000 2.254 14 M HA -0.113 4.366 4.480 -0.001 0.000 0.265 14 M C 1.649 177.982 176.300 0.055 0.000 1.066 14 M CA 1.370 56.711 55.300 0.068 0.000 1.123 14 M CB -0.508 32.119 32.600 0.046 0.000 1.388 14 M HN 0.246 nan 8.290 nan 0.000 0.425 15 D N -0.317 120.100 120.400 0.028 0.000 2.097 15 D HA -0.060 4.579 4.640 -0.001 0.000 0.197 15 D C 1.784 178.102 176.300 0.030 0.000 0.984 15 D CA 1.209 55.223 54.000 0.024 0.000 0.826 15 D CB -0.312 40.493 40.800 0.008 0.000 0.973 15 D HN 0.325 nan 8.370 nan 0.000 0.460 16 L N 0.100 121.346 121.223 0.038 0.000 2.633 16 L HA -0.063 4.276 4.340 -0.001 0.000 0.235 16 L C 1.209 178.107 176.870 0.047 0.000 1.163 16 L CA 0.073 54.938 54.840 0.040 0.000 0.859 16 L CB 0.089 42.180 42.059 0.052 0.000 0.973 16 L HN -0.001 nan 8.230 nan 0.000 0.451 17 L N -0.862 120.396 121.223 0.059 0.000 2.766 17 L HA 0.317 4.656 4.340 -0.001 0.000 0.242 17 L C 1.491 178.388 176.870 0.045 0.000 1.136 17 L CA 0.346 55.222 54.840 0.060 0.000 0.933 17 L CB -0.103 42.018 42.059 0.104 0.000 1.241 17 L HN 0.196 nan 8.230 nan 0.000 0.522 18 G N 0.943 109.767 108.800 0.040 0.000 2.323 18 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.292 18 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.292 18 G C 0.111 175.040 174.900 0.047 0.000 1.040 18 G CA 0.413 45.533 45.100 0.033 0.000 0.942 18 G HN 0.252 nan 8.290 nan 0.000 0.506 19 L N -0.426 120.838 121.223 0.067 0.000 2.322 19 L HA 0.442 4.781 4.340 -0.001 0.000 0.281 19 L C 0.756 177.678 176.870 0.087 0.000 1.014 19 L CA -1.090 53.802 54.840 0.087 0.000 0.815 19 L CB 1.438 43.572 42.059 0.124 0.000 1.247 19 L HN 0.260 nan 8.230 nan 0.000 0.421 20 E N 2.532 122.780 120.200 0.080 0.000 3.025 20 E HA -0.183 4.166 4.350 -0.001 0.000 0.248 20 E C 1.152 177.813 176.600 0.102 0.000 0.938 20 E CA 0.570 57.015 56.400 0.075 0.000 0.958 20 E CB 0.329 30.069 29.700 0.068 0.000 0.898 20 E HN 0.335 nan 8.360 nan 0.000 0.537 21 R N 2.441 122.990 120.500 0.081 0.000 2.211 21 R HA -0.200 4.140 4.340 -0.001 0.000 0.240 21 R C 1.661 178.043 176.300 0.136 0.000 1.144 21 R CA 1.544 57.696 56.100 0.087 0.000 0.992 21 R CB -0.128 30.197 30.300 0.041 0.000 0.869 21 R HN 0.640 nan 8.270 nan 0.000 0.462 22 S N -1.169 114.613 115.700 0.135 0.000 2.515 22 S HA 0.007 4.476 4.470 -0.001 0.000 0.231 22 S C 1.381 176.160 174.600 0.298 0.000 0.987 22 S CA 0.658 58.960 58.200 0.170 0.000 0.936 22 S CB 0.479 63.745 63.200 0.110 0.000 0.766 22 S HN 0.341 nan 8.310 nan 0.000 0.528 23 A N 0.186 123.199 122.820 0.322 0.000 2.507 23 A HA 0.373 4.692 4.320 -0.001 0.000 0.270 23 A C -0.039 177.888 177.584 0.572 0.000 1.318 23 A CA -0.778 51.509 52.037 0.417 0.000 0.924 23 A CB -0.621 18.535 19.000 0.260 0.000 1.061 23 A HN 0.619 nan 8.150 nan 0.000 0.516 24 W N 0.332 121.846 121.300 0.357 0.000 2.308 24 W HA 0.408 5.067 4.660 -0.001 0.000 0.324 24 W C 1.009 177.827 176.519 0.500 0.000 1.387 24 W CA 1.386 58.946 57.345 0.359 0.000 1.250 24 W CB 0.229 29.865 29.460 0.294 0.000 1.257 24 W HN 0.702 nan 8.180 nan 0.000 0.554 25 G N 4.118 113.042 108.800 0.206 0.000 2.231 25 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.206 25 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.206 25 G C 0.326 175.584 174.900 0.596 0.000 0.996 25 G CA -0.132 45.027 45.100 0.099 0.000 0.645 25 G HN 0.610 nan 8.290 nan 0.000 0.498 26 N N 1.941 121.017 118.700 0.626 0.000 2.868 26 N HA 0.251 4.990 4.740 -0.001 0.000 0.252 26 N C 1.917 177.661 175.510 0.390 0.000 1.130 26 N CA -0.348 53.050 53.050 0.580 0.000 1.026 26 N CB -0.048 38.712 38.487 0.455 0.000 1.335 26 N HN 0.236 nan 8.380 nan 0.000 0.516 27 I N 2.834 123.612 120.570 0.348 0.000 2.151 27 I HA -0.168 4.001 4.170 -0.001 0.000 0.243 27 I C -0.724 175.521 176.117 0.214 0.000 1.080 27 I CA 1.272 62.714 61.300 0.238 0.000 1.339 27 I CB -2.389 35.720 38.000 0.182 0.000 1.039 27 I HN 0.323 nan 8.210 nan 0.000 0.409 28 P HA -0.087 nan 4.420 nan 0.000 0.220 28 P C 2.342 179.729 177.300 0.144 0.000 1.148 28 P CA 1.055 64.240 63.100 0.141 0.000 0.803 28 P CB 0.075 31.833 31.700 0.095 0.000 0.782 29 L N -1.534 119.789 121.223 0.167 0.000 1.961 29 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 29 L C 2.460 179.434 176.870 0.173 0.000 1.072 29 L CA 1.914 56.846 54.840 0.154 0.000 0.749 29 L CB -0.693 41.467 42.059 0.168 0.000 0.889 29 L HN -0.043 nan 8.230 nan 0.000 0.432 30 M N -1.185 118.549 119.600 0.223 0.000 2.116 30 M HA -0.299 4.180 4.480 -0.001 0.000 0.255 30 M C 2.368 178.824 176.300 0.260 0.000 1.075 30 M CA 1.758 57.212 55.300 0.257 0.000 1.087 30 M CB -0.524 32.269 32.600 0.321 0.000 1.340 30 M HN 0.160 nan 8.290 nan 0.000 0.402 31 R N 0.999 121.656 120.500 0.262 0.000 2.082 31 R HA -0.178 4.161 4.340 -0.001 0.000 0.234 31 R C 2.191 178.610 176.300 0.198 0.000 1.136 31 R CA 2.073 58.332 56.100 0.266 0.000 0.935 31 R CB -0.639 29.789 30.300 0.214 0.000 0.842 31 R HN 0.538 nan 8.270 nan 0.000 0.430 32 K N -0.184 120.304 120.400 0.147 0.000 2.217 32 K HA 0.039 4.358 4.320 -0.001 0.000 0.202 32 K C 1.782 178.428 176.600 0.078 0.000 1.051 32 K CA 1.354 57.702 56.287 0.102 0.000 0.952 32 K CB -0.042 32.504 32.500 0.077 0.000 0.736 32 K HN 0.059 nan 8.250 nan 0.000 0.453 33 A N 0.532 123.408 122.820 0.092 0.000 2.119 33 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 33 A C 1.793 179.398 177.584 0.036 0.000 1.153 33 A CA 0.690 52.766 52.037 0.064 0.000 0.692 33 A CB -0.590 18.462 19.000 0.087 0.000 0.799 33 A HN 0.607 nan 8.150 nan 0.000 0.458 34 Y N -1.000 119.226 120.300 -0.123 0.000 2.436 34 Y HA 0.270 4.819 4.550 -0.002 0.000 0.288 34 Y C 1.545 177.332 175.900 -0.188 0.000 1.112 34 Y CA 0.697 58.635 58.100 -0.270 0.000 1.220 34 Y CB 0.003 38.040 38.460 -0.705 0.000 1.073 34 Y HN 0.144 nan 8.280 nan 0.000 0.552 35 L N 0.944 122.160 121.223 -0.011 0.000 2.551 35 L HA -0.054 4.285 4.340 -0.001 0.000 0.228 35 L C 2.257 179.073 176.870 -0.090 0.000 1.153 35 L CA 1.021 55.836 54.840 -0.041 0.000 0.851 35 L CB -0.215 41.884 42.059 0.067 0.000 0.959 35 L HN 0.177 nan 8.230 nan 0.000 0.451 36 K N -0.997 119.345 120.400 -0.098 0.000 2.313 36 K HA -0.008 4.311 4.320 -0.001 0.000 0.197 36 K C 1.713 178.247 176.600 -0.111 0.000 1.061 36 K CA 0.101 56.343 56.287 -0.075 0.000 0.980 36 K CB 0.398 32.878 32.500 -0.033 0.000 0.888 36 K HN 0.055 nan 8.250 nan 0.000 0.502 37 K N 0.597 120.894 120.400 -0.172 0.000 2.167 37 K HA -0.003 4.316 4.320 -0.001 0.000 0.203 37 K C 1.967 178.426 176.600 -0.235 0.000 1.052 37 K CA 0.726 56.901 56.287 -0.187 0.000 0.956 37 K CB -0.223 32.156 32.500 -0.201 0.000 0.735 37 K HN 0.184 nan 8.250 nan 0.000 0.451 38 C N 1.193 120.286 119.300 -0.345 0.000 2.432 38 C HA 0.014 4.473 4.460 -0.001 0.000 0.282 38 C C 2.448 177.342 174.990 -0.160 0.000 1.388 38 C CA 0.392 59.231 59.018 -0.299 0.000 1.777 38 C CB -0.478 27.036 27.740 -0.377 0.000 1.882 38 C HN 0.426 nan 8.230 nan 0.000 0.520 39 K N 0.707 121.030 120.400 -0.128 0.000 2.365 39 K HA -0.062 4.257 4.320 -0.001 0.000 0.199 39 K C 0.526 177.086 176.600 -0.066 0.000 1.045 39 K CA 0.920 57.160 56.287 -0.078 0.000 0.962 39 K CB 0.037 32.501 32.500 -0.060 0.000 0.759 39 K HN 0.431 nan 8.250 nan 0.000 0.469 40 E N -0.847 119.305 120.200 -0.079 0.000 2.411 40 E HA 0.131 4.480 4.350 -0.001 0.000 0.228 40 E C -0.227 176.336 176.600 -0.062 0.000 1.169 40 E CA -0.245 56.118 56.400 -0.062 0.000 1.421 40 E CB 0.302 29.969 29.700 -0.056 0.000 1.333 40 E HN 0.207 nan 8.360 nan 0.000 0.434 41 F N -1.548 118.364 119.950 -0.063 0.000 3.141 41 F HA 0.749 5.275 4.527 -0.001 0.000 0.346 41 F C 1.375 177.153 175.800 -0.036 0.000 1.368 41 F CA -0.358 57.611 58.000 -0.052 0.000 1.063 41 F CB -0.127 38.832 39.000 -0.068 0.000 1.593 41 F HN 0.384 nan 8.300 nan 0.000 0.482 42 H N -1.986 117.067 119.070 -0.028 0.000 1.452 42 H HA -0.037 4.518 4.556 -0.001 0.000 0.090 42 H C -2.187 173.132 175.328 -0.015 0.000 2.770 42 H CA 0.295 56.332 56.048 -0.018 0.000 1.901 42 H CB -3.297 26.455 29.762 -0.017 0.000 2.257 42 H HN 1.182 nan 8.280 nan 0.000 0.961 43 P HA 0.487 nan 4.420 nan 0.000 0.257 43 P C 0.170 177.462 177.300 -0.014 0.000 1.227 43 P CA 1.201 64.295 63.100 -0.010 0.000 0.981 43 P CB -0.381 31.314 31.700 -0.008 0.000 1.044 49 E N -0.973 119.225 120.200 -0.003 0.000 2.505 49 E HA 0.492 4.841 4.350 -0.001 0.000 0.212 49 E C 1.862 178.464 176.600 0.003 0.000 0.825 49 E CA 1.706 58.104 56.400 -0.003 0.000 1.333 49 E CB -0.511 29.188 29.700 -0.002 0.000 1.319 49 E HN 0.976 nan 8.360 nan 0.000 0.658 50 E N 0.736 120.939 120.200 0.004 0.000 2.274 50 E HA 0.021 4.370 4.350 -0.001 0.000 0.194 50 E C 2.293 178.900 176.600 0.012 0.000 0.996 50 E CA 1.882 58.287 56.400 0.008 0.000 0.840 50 E CB -1.031 28.673 29.700 0.007 0.000 0.772 50 E HN 0.698 nan 8.360 nan 0.000 0.491 51 K N 0.769 121.175 120.400 0.010 0.000 2.098 51 K HA 0.250 4.569 4.320 -0.001 0.000 0.203 51 K C 2.233 178.843 176.600 0.018 0.000 1.051 51 K CA 1.363 57.658 56.287 0.014 0.000 0.957 51 K CB -0.594 31.910 32.500 0.007 0.000 0.738 51 K HN 0.502 nan 8.250 nan 0.000 0.447 52 M N 1.519 121.123 119.600 0.006 0.000 2.195 52 M HA -0.214 4.266 4.480 -0.001 0.000 0.260 52 M C 1.489 177.803 176.300 0.022 0.000 1.066 52 M CA 2.932 58.232 55.300 -0.001 0.000 1.089 52 M CB -0.351 32.241 32.600 -0.013 0.000 1.377 52 M HN 0.400 nan 8.290 nan 0.000 0.411 53 K N -0.931 119.488 120.400 0.032 0.000 2.353 53 K HA 0.169 4.488 4.320 -0.001 0.000 0.195 53 K C 1.728 178.365 176.600 0.061 0.000 1.031 53 K CA 0.223 56.540 56.287 0.049 0.000 1.079 53 K CB -0.043 32.479 32.500 0.036 0.000 0.857 53 K HN 0.102 nan 8.250 nan 0.000 0.535 54 K N 1.278 121.711 120.400 0.055 0.000 2.099 54 K HA 0.134 4.453 4.320 -0.001 0.000 0.203 54 K C 1.861 178.513 176.600 0.088 0.000 1.047 54 K CA 1.187 57.508 56.287 0.058 0.000 0.963 54 K CB -0.198 32.326 32.500 0.040 0.000 0.759 54 K HN 0.368 nan 8.250 nan 0.000 0.451 55 M N 1.124 120.783 119.600 0.097 0.000 2.106 55 M HA -0.280 4.199 4.480 -0.001 0.000 0.259 55 M C 1.334 177.781 176.300 0.244 0.000 1.068 55 M CA 1.879 57.270 55.300 0.152 0.000 1.100 55 M CB -0.221 32.455 32.600 0.127 0.000 1.351 55 M HN 0.014 nan 8.290 nan 0.000 0.404 56 N N 0.218 119.057 118.700 0.232 0.000 2.006 56 N HA -0.190 4.549 4.740 -0.001 0.000 0.196 56 N C 1.704 177.323 175.510 0.182 0.000 1.057 56 N CA 2.450 55.657 53.050 0.261 0.000 0.853 56 N CB -1.015 37.586 38.487 0.189 0.000 1.051 56 N HN 0.451 nan 8.380 nan 0.000 0.423 57 T N 0.807 115.432 114.554 0.118 0.000 2.721 57 T HA -0.121 4.228 4.350 -0.001 0.000 0.268 57 T C 1.896 176.639 174.700 0.071 0.000 1.038 57 T CA 1.087 63.233 62.100 0.077 0.000 1.145 57 T CB -0.291 68.609 68.868 0.053 0.000 0.858 57 T HN 0.103 nan 8.240 nan 0.000 0.459 58 L N -1.055 120.225 121.223 0.095 0.000 2.007 58 L HA 0.007 4.346 4.340 -0.001 0.000 0.205 58 L C 2.351 179.281 176.870 0.100 0.000 1.073 58 L CA 2.010 56.903 54.840 0.088 0.000 0.744 58 L CB -0.809 41.307 42.059 0.096 0.000 0.898 58 L HN 0.346 nan 8.230 nan 0.000 0.435 59 Y N 1.025 121.324 120.300 -0.001 0.000 2.207 59 Y HA -0.275 4.274 4.550 -0.002 0.000 0.287 59 Y C 2.651 178.479 175.900 -0.121 0.000 1.156 59 Y CA 1.617 59.659 58.100 -0.095 0.000 1.182 59 Y CB 0.039 38.350 38.460 -0.250 0.000 0.979 59 Y HN 0.030 nan 8.280 nan 0.000 0.521 60 K N 0.073 120.439 120.400 -0.057 0.000 2.097 60 K HA -0.218 4.102 4.320 -0.001 0.000 0.206 60 K C 2.103 178.626 176.600 -0.129 0.000 1.049 60 K CA 1.570 57.786 56.287 -0.117 0.000 0.933 60 K CB -0.136 32.360 32.500 -0.005 0.000 0.717 60 K HN 0.235 nan 8.250 nan 0.000 0.442 61 K N 0.792 121.147 120.400 -0.075 0.000 2.155 61 K HA -0.034 4.285 4.320 -0.001 0.000 0.203 61 K C 2.124 178.674 176.600 -0.082 0.000 1.052 61 K CA 0.753 57.005 56.287 -0.059 0.000 0.948 61 K CB 0.107 32.595 32.500 -0.019 0.000 0.728 61 K HN 0.052 nan 8.250 nan 0.000 0.448 62 M N 0.446 119.976 119.600 -0.117 0.000 2.236 62 M HA -0.125 4.354 4.480 -0.001 0.000 0.266 62 M C 1.626 177.793 176.300 -0.223 0.000 1.070 62 M CA 1.675 56.905 55.300 -0.116 0.000 1.137 62 M CB -0.028 32.541 32.600 -0.052 0.000 1.378 62 M HN 0.037 nan 8.290 nan 0.000 0.426 63 E N 1.021 120.994 120.200 -0.378 0.000 2.118 63 E HA -0.221 4.128 4.350 -0.001 0.000 0.195 63 E C 1.450 177.919 176.600 -0.218 0.000 0.992 63 E CA 1.915 58.091 56.400 -0.373 0.000 0.804 63 E CB -0.077 29.347 29.700 -0.459 0.000 0.741 63 E HN 0.480 nan 8.360 nan 0.000 0.458 64 D N -1.301 119.002 120.400 -0.161 0.000 2.137 64 D HA -0.011 4.628 4.640 -0.001 0.000 0.202 64 D C 1.829 178.085 176.300 -0.074 0.000 0.970 64 D CA 1.272 55.214 54.000 -0.098 0.000 0.837 64 D CB -0.636 40.121 40.800 -0.071 0.000 0.981 64 D HN 0.325 nan 8.370 nan 0.000 0.475 65 G N 0.593 109.345 108.800 -0.079 0.000 2.442 65 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.219 65 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.219 65 G C 1.792 176.650 174.900 -0.071 0.000 1.141 65 G CA 0.719 45.787 45.100 -0.053 0.000 0.763 65 G HN 0.245 nan 8.290 nan 0.000 0.554 66 V N 0.284 120.100 119.914 -0.163 0.000 2.548 66 V HA -0.035 4.084 4.120 -0.001 0.000 0.249 66 V C 2.646 178.502 176.094 -0.396 0.000 1.055 66 V CA 1.908 64.019 62.300 -0.314 0.000 1.065 66 V CB -0.105 31.515 31.823 -0.337 0.000 0.681 66 V HN 0.270 nan 8.190 nan 0.000 0.462 67 K N -0.458 119.809 120.400 -0.221 0.000 2.211 67 K HA -0.176 4.143 4.320 -0.001 0.000 0.203 67 K C 1.948 178.519 176.600 -0.048 0.000 1.050 67 K CA 1.336 57.541 56.287 -0.136 0.000 0.945 67 K CB -0.435 32.025 32.500 -0.066 0.000 0.732 67 K HN 0.576 nan 8.250 nan 0.000 0.451 68 Y N -0.133 120.088 120.300 -0.132 0.000 2.243 68 Y HA -0.002 4.547 4.550 -0.001 0.000 0.293 68 Y C 1.868 177.713 175.900 -0.092 0.000 1.124 68 Y CA 1.307 59.353 58.100 -0.091 0.000 1.159 68 Y CB -0.457 37.952 38.460 -0.085 0.000 1.008 68 Y HN 0.060 nan 8.280 nan 0.000 0.527 69 A N -0.397 122.367 122.820 -0.093 0.000 1.986 69 A HA -0.263 4.056 4.320 -0.001 0.000 0.220 69 A C 1.757 179.294 177.584 -0.077 0.000 1.171 69 A CA 2.185 54.125 52.037 -0.162 0.000 0.640 69 A CB -1.185 17.678 19.000 -0.227 0.000 0.811 69 A HN 0.786 nan 8.150 nan 0.000 0.451 70 H N -1.588 117.373 119.070 -0.181 0.000 2.553 70 H HA 0.221 4.776 4.556 -0.001 0.000 0.265 70 H C 1.414 176.665 175.328 -0.128 0.000 0.964 70 H CA 0.084 56.056 56.048 -0.126 0.000 1.156 70 H CB 0.013 29.738 29.762 -0.063 0.000 1.411 70 H HN 0.709 nan 8.280 nan 0.000 0.558 71 Q N 2.817 122.566 119.800 -0.086 0.000 2.330 71 Q HA 0.165 4.504 4.340 -0.001 0.000 0.279 71 Q C -2.382 173.537 176.000 -0.136 0.000 1.024 71 Q CA -1.433 54.289 55.803 -0.134 0.000 0.900 71 Q CB -0.664 27.925 28.738 -0.247 0.000 1.221 71 Q HN 0.268 nan 8.270 nan 0.000 0.396 72 P HA 0.286 nan 4.420 nan 0.000 0.276 72 P C -1.159 176.113 177.300 -0.047 0.000 1.244 72 P CA -0.585 62.500 63.100 -0.026 0.000 0.801 72 P CB 0.691 32.408 31.700 0.029 0.000 1.006 73 D N 0.959 121.351 120.400 -0.014 0.000 2.455 73 D HA 0.130 4.769 4.640 -0.001 0.000 0.241 73 D C 0.055 176.329 176.300 -0.043 0.000 1.138 73 D CA 0.329 54.243 54.000 -0.143 0.000 0.877 73 D CB -0.523 40.238 40.800 -0.065 0.000 1.187 73 D HN 0.266 nan 8.370 nan 0.000 0.451 74 F N 0.772 120.723 119.950 0.000 0.000 2.794 74 F HA -0.200 4.326 4.527 -0.002 0.000 0.335 74 F C 1.539 177.302 175.800 -0.061 0.000 0.653 74 F CA 0.707 58.679 58.000 -0.047 0.000 1.266 74 F CB -1.925 37.066 39.000 -0.016 0.000 1.666 74 F HN 0.723 nan 8.300 nan 0.000 0.314 75 G N -1.058 107.790 108.800 0.080 0.000 2.198 75 G HA2 0.217 4.176 3.960 -0.001 0.000 0.257 75 G HA3 0.217 4.176 3.960 -0.001 0.000 0.257 75 G C 1.731 176.694 174.900 0.105 0.000 1.042 75 G CA 1.024 46.154 45.100 0.051 0.000 0.791 75 G HN 2.102 nan 8.290 nan 0.000 0.502 76 G N -1.770 107.113 108.800 0.138 0.000 2.304 76 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.252 76 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.252 76 G C 0.477 175.483 174.900 0.178 0.000 1.014 76 G CA 0.689 45.873 45.100 0.141 0.000 0.619 76 G HN 1.418 nan 8.290 nan 0.000 0.525 77 F N 0.736 120.700 119.950 0.022 0.000 2.375 77 F HA 0.605 5.130 4.527 -0.002 0.000 0.333 77 F C 0.926 176.792 175.800 0.110 0.000 1.104 77 F CA 0.104 58.102 58.000 -0.003 0.000 1.149 77 F CB 0.350 39.239 39.000 -0.185 0.000 1.190 77 F HN 0.377 nan 8.300 nan 0.000 0.533 86 S N 1.017 116.441 115.700 -0.461 0.000 2.397 86 S HA 0.474 4.943 4.470 -0.001 0.000 0.190 86 S C 0.622 175.152 174.600 -0.116 0.000 1.100 86 S CA 0.216 58.241 58.200 -0.291 0.000 1.150 86 S CB 0.794 63.922 63.200 -0.121 0.000 1.302 86 S HN 1.430 nan 8.310 nan 0.000 0.417 87 S N 2.719 118.413 115.700 -0.011 0.000 3.169 87 S HA 0.585 5.054 4.470 -0.001 0.000 0.174 87 S C 0.443 175.137 174.600 0.156 0.000 0.696 87 S CA -0.302 57.949 58.200 0.084 0.000 0.819 87 S CB 0.038 63.276 63.200 0.063 0.000 0.867 87 S HN 0.373 nan 8.310 nan 0.000 0.680 88 L N 0.883 122.230 121.223 0.205 0.000 2.952 88 L HA 0.504 4.843 4.340 -0.001 0.000 0.222 88 L C -0.717 176.120 176.870 -0.054 0.000 1.767 88 L CA -0.351 54.532 54.840 0.072 0.000 2.501 88 L CB -0.616 41.461 42.059 0.029 0.000 2.346 88 L HN 0.384 nan 8.230 nan 0.000 0.675 89 N N 1.245 119.885 118.700 -0.099 0.000 2.444 89 N HA 0.147 4.886 4.740 -0.001 0.000 0.271 89 N C -1.746 173.627 175.510 -0.228 0.000 1.069 89 N CA -1.180 51.744 53.050 -0.210 0.000 0.965 89 N CB 1.724 40.137 38.487 -0.124 0.000 1.092 89 N HN 0.221 nan 8.380 nan 0.000 0.476 90 P HA -0.247 nan 4.420 nan 0.000 0.216 90 P C 0.763 178.005 177.300 -0.097 0.000 1.151 90 P CA 1.427 64.331 63.100 -0.326 0.000 0.953 90 P CB -0.103 31.333 31.700 -0.440 0.000 0.789 91 G N -1.660 107.102 108.800 -0.063 0.000 2.692 91 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.248 91 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.248 91 G C 0.410 175.313 174.900 0.005 0.000 1.340 91 G CA 1.210 46.304 45.100 -0.009 0.000 0.896 91 G HN 0.973 nan 8.290 nan 0.000 0.570 92 V N -4.306 115.616 119.914 0.013 0.000 0.757 92 V HA -0.336 3.784 4.120 -0.001 0.000 0.093 92 V C 0.762 176.872 176.094 0.026 0.000 0.851 92 V CA 2.454 64.764 62.300 0.016 0.000 3.053 92 V CB -0.987 30.843 31.823 0.012 0.000 0.311 92 V HN 1.707 nan 8.190 nan 0.000 0.092 93 D N 1.872 122.285 120.400 0.022 0.000 2.994 93 D HA 0.654 5.294 4.640 -0.001 0.000 0.240 93 D C 0.615 176.923 176.300 0.013 0.000 1.195 93 D CA 0.708 54.727 54.000 0.031 0.000 0.957 93 D CB -0.101 40.716 40.800 0.028 0.000 1.105 93 D HN 1.072 nan 8.370 nan 0.000 0.477 94 A N 0.991 123.800 122.820 -0.018 0.000 2.507 94 A HA 0.210 4.529 4.320 -0.001 0.000 0.235 94 A C 0.294 177.813 177.584 -0.108 0.000 1.070 94 A CA 0.028 51.992 52.037 -0.121 0.000 0.768 94 A CB 0.310 19.128 19.000 -0.302 0.000 1.011 94 A HN 0.454 nan 8.150 nan 0.000 0.502 95 I N 2.211 122.707 120.570 -0.124 0.000 2.371 95 I HA 0.182 4.351 4.170 -0.001 0.000 0.282 95 I C -0.292 175.820 176.117 -0.009 0.000 1.031 95 I CA -0.063 61.232 61.300 -0.009 0.000 1.180 95 I CB 0.620 38.636 38.000 0.027 0.000 1.336 95 I HN 0.809 nan 8.210 nan 0.000 0.467 96 Y N 3.410 123.748 120.300 0.065 0.000 2.206 96 Y HA -0.046 4.504 4.550 -0.000 0.000 0.292 96 Y C 1.569 177.583 175.900 0.190 0.000 1.123 96 Y CA 1.008 59.184 58.100 0.126 0.000 1.142 96 Y CB 0.064 38.580 38.460 0.093 0.000 1.006 96 Y HN 0.517 nan 8.280 nan 0.000 0.518 97 C N -1.142 118.337 119.300 0.298 0.000 2.857 97 C HA 0.771 5.230 4.460 -0.001 0.000 0.397 97 C C 1.149 176.220 174.990 0.136 0.000 1.558 97 C CA 0.392 59.521 59.018 0.185 0.000 1.694 97 C CB 1.250 29.097 27.740 0.180 0.000 2.120 97 C HN 0.348 nan 8.230 nan 0.000 0.475 98 K N -0.361 120.101 120.400 0.103 0.000 2.600 98 K HA 0.470 4.790 4.320 -0.001 0.000 0.210 98 K C 0.069 176.712 176.600 0.072 0.000 1.650 98 K CA 0.209 56.543 56.287 0.079 0.000 1.024 98 K CB 0.093 32.627 32.500 0.056 0.000 1.370 98 K HN 0.752 nan 8.250 nan 0.000 0.619 99 Q N -1.384 118.465 119.800 0.081 0.000 2.403 99 Q HA 0.280 4.619 4.340 -0.001 0.000 0.267 99 Q C -0.344 175.730 176.000 0.124 0.000 0.991 99 Q CA -0.725 55.127 55.803 0.083 0.000 0.906 99 Q CB 1.493 30.247 28.738 0.027 0.000 1.422 99 Q HN 0.459 nan 8.270 nan 0.000 0.400 100 W N 5.429 126.725 121.300 -0.006 0.000 2.338 100 W HA -0.042 4.616 4.660 -0.002 0.000 0.325 100 W C -1.256 175.254 176.519 -0.016 0.000 1.206 100 W CA 1.715 59.050 57.345 -0.015 0.000 1.257 100 W CB -0.868 28.588 29.460 -0.007 0.000 1.184 100 W HN 0.620 nan 8.180 nan 0.000 0.456 101 P HA -0.162 nan 4.420 nan 0.000 0.216 101 P C 0.988 177.938 177.300 -0.582 0.000 1.153 101 P CA 2.076 64.530 63.100 -1.077 0.000 0.848 101 P CB -0.185 31.170 31.700 -0.575 0.000 0.787 102 E N 0.013 120.028 120.200 -0.308 0.000 2.012 102 E HA -0.155 4.194 4.350 -0.001 0.000 0.197 102 E C 2.346 178.854 176.600 -0.152 0.000 1.007 102 E CA 1.622 57.915 56.400 -0.180 0.000 0.816 102 E CB -1.519 28.123 29.700 -0.097 0.000 0.762 102 E HN 0.162 nan 8.360 nan 0.000 0.451 103 C N 0.192 119.424 119.300 -0.114 0.000 2.398 103 C HA -0.109 4.350 4.460 -0.001 0.000 0.282 103 C C 2.572 177.500 174.990 -0.104 0.000 1.275 103 C CA 0.522 59.496 59.018 -0.074 0.000 1.797 103 C CB -0.843 26.880 27.740 -0.028 0.000 1.991 103 C HN 0.207 nan 8.230 nan 0.000 0.505 104 V N -0.264 119.534 119.914 -0.194 0.000 2.326 104 V HA -0.025 4.094 4.120 -0.001 0.000 0.238 104 V C 1.522 177.540 176.094 -0.127 0.000 1.038 104 V CA 1.147 63.346 62.300 -0.169 0.000 1.032 104 V CB -0.489 31.162 31.823 -0.286 0.000 0.675 104 V HN 0.462 nan 8.190 nan 0.000 0.467 105 K N 0.776 121.044 120.400 -0.218 0.000 2.213 105 K HA -0.015 4.304 4.320 -0.001 0.000 0.243 105 K C 0.620 177.167 176.600 -0.088 0.000 1.085 105 K CA -0.233 55.968 56.287 -0.144 0.000 0.818 105 K CB -0.060 32.330 32.500 -0.183 0.000 1.106 105 K HN 0.116 nan 8.250 nan 0.000 0.520 106 K N 3.027 123.389 120.400 -0.064 0.000 2.075 106 K HA -0.141 4.179 4.320 -0.001 0.000 0.246 106 K C 0.390 176.959 176.600 -0.051 0.000 1.293 106 K CA 0.029 56.289 56.287 -0.045 0.000 1.342 106 K CB -0.294 32.183 32.500 -0.038 0.000 0.820 106 K HN 0.380 nan 8.250 nan 0.000 0.436 107 M N 1.017 120.591 119.600 -0.043 0.000 2.234 107 M HA -0.010 4.469 4.480 -0.001 0.000 0.326 107 M C -0.787 175.492 176.300 -0.036 0.000 1.077 107 M CA 1.022 56.295 55.300 -0.044 0.000 1.052 107 M CB 0.096 32.681 32.600 -0.024 0.000 1.607 107 M HN 0.135 nan 8.290 nan 0.000 0.445 108 S N 2.005 117.683 115.700 -0.037 0.000 2.474 108 S HA 0.411 4.880 4.470 -0.001 0.000 0.321 108 S C 0.593 175.184 174.600 -0.015 0.000 1.080 108 S CA -0.562 57.623 58.200 -0.025 0.000 1.106 108 S CB 1.324 64.508 63.200 -0.026 0.000 0.984 108 S HN 0.850 nan 8.310 nan 0.000 0.464 109 T N 2.258 116.806 114.554 -0.008 0.000 3.040 109 T HA 0.133 4.482 4.350 -0.001 0.000 0.266 109 T C 1.270 175.972 174.700 0.003 0.000 1.005 109 T CA -0.099 62.000 62.100 -0.001 0.000 0.906 109 T CB -0.292 68.576 68.868 0.001 0.000 1.082 109 T HN 0.494 nan 8.240 nan 0.000 0.531 110 N N 1.337 120.038 118.700 0.001 0.000 2.717 110 N HA -0.044 4.695 4.740 -0.001 0.000 0.197 110 N C 0.452 175.966 175.510 0.007 0.000 1.215 110 N CA 0.542 53.594 53.050 0.003 0.000 0.949 110 N CB -0.469 38.019 38.487 0.001 0.000 0.999 110 N HN 0.617 nan 8.380 nan 0.000 0.448 111 C N -0.912 118.395 119.300 0.011 0.000 2.630 111 C HA 0.713 5.172 4.460 -0.001 0.000 0.346 111 C C 0.409 175.412 174.990 0.022 0.000 1.245 111 C CA -1.586 57.441 59.018 0.016 0.000 1.804 111 C CB 0.508 28.259 27.740 0.019 0.000 2.279 111 C HN 0.288 nan 8.230 nan 0.000 0.498 112 I N 0.444 121.028 120.570 0.023 0.000 2.697 112 I HA 0.479 4.648 4.170 -0.001 0.000 0.279 112 I C 0.074 176.212 176.117 0.035 0.000 1.171 112 I CA -0.253 61.065 61.300 0.029 0.000 1.135 112 I CB -0.213 37.798 38.000 0.019 0.000 1.445 112 I HN 0.838 nan 8.210 nan 0.000 0.541 113 C N 1.903 121.233 119.300 0.051 0.000 2.366 113 C HA 0.586 5.045 4.460 -0.001 0.000 0.345 113 C C 1.757 176.808 174.990 0.101 0.000 1.209 113 C CA -0.769 58.287 59.018 0.063 0.000 2.050 113 C CB 1.302 29.089 27.740 0.080 0.000 2.359 113 C HN 0.828 nan 8.230 nan 0.000 0.527 114 L N 1.692 122.974 121.223 0.098 0.000 2.151 114 L HA -0.207 4.132 4.340 -0.001 0.000 0.215 114 L C 2.455 179.520 176.870 0.323 0.000 1.084 114 L CA 1.567 56.507 54.840 0.167 0.000 0.764 114 L CB -0.851 41.248 42.059 0.066 0.000 0.891 114 L HN 0.891 nan 8.230 nan 0.000 0.435 115 L N -1.480 119.939 121.223 0.327 0.000 2.027 115 L HA -0.228 4.111 4.340 -0.001 0.000 0.206 115 L C 2.382 179.331 176.870 0.132 0.000 1.074 115 L CA 1.699 56.663 54.840 0.208 0.000 0.745 115 L CB -0.291 41.785 42.059 0.027 0.000 0.898 115 L HN 0.320 nan 8.230 nan 0.000 0.433 116 C N -1.192 118.172 119.300 0.105 0.000 2.467 116 C HA 0.011 4.470 4.460 -0.001 0.000 0.279 116 C C 2.593 177.638 174.990 0.091 0.000 1.347 116 C CA 0.064 59.128 59.018 0.077 0.000 1.748 116 C CB -0.808 26.963 27.740 0.052 0.000 1.977 116 C HN 0.506 nan 8.230 nan 0.000 0.501 117 L N 0.391 121.679 121.223 0.108 0.000 1.976 117 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 117 L C 2.539 179.490 176.870 0.136 0.000 1.071 117 L CA 1.574 56.477 54.840 0.106 0.000 0.746 117 L CB -0.640 41.481 42.059 0.103 0.000 0.890 117 L HN 0.296 nan 8.230 nan 0.000 0.432 118 L N -0.529 120.806 121.223 0.187 0.000 2.079 118 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 118 L C 2.814 179.810 176.870 0.211 0.000 1.081 118 L CA 1.303 56.277 54.840 0.224 0.000 0.752 118 L CB -0.502 41.755 42.059 0.330 0.000 0.896 118 L HN 0.266 nan 8.230 nan 0.000 0.433 119 R N -0.009 120.601 120.500 0.184 0.000 2.081 119 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 119 R C 2.305 178.684 176.300 0.132 0.000 1.131 119 R CA 1.458 57.661 56.100 0.171 0.000 0.960 119 R CB -0.143 30.230 30.300 0.123 0.000 0.856 119 R HN 0.262 nan 8.270 nan 0.000 0.436 120 M N 0.876 120.535 119.600 0.099 0.000 2.067 120 M HA -0.162 4.317 4.480 -0.001 0.000 0.260 120 M C 2.833 179.180 176.300 0.078 0.000 1.069 120 M CA 2.568 57.908 55.300 0.067 0.000 1.117 120 M CB -0.363 32.270 32.600 0.057 0.000 1.334 120 M HN 0.260 nan 8.290 nan 0.000 0.407 121 K N -0.253 120.213 120.400 0.109 0.000 2.107 121 K HA -0.273 4.046 4.320 -0.001 0.000 0.211 121 K C 1.621 178.302 176.600 0.135 0.000 1.049 121 K CA 2.389 58.748 56.287 0.120 0.000 0.927 121 K CB -2.094 30.487 32.500 0.135 0.000 0.714 121 K HN 0.774 nan 8.250 nan 0.000 0.452 122 H N 0.589 119.687 119.070 0.046 0.000 2.307 122 H HA -0.052 4.503 4.556 -0.002 0.000 0.303 122 H C 2.090 177.409 175.328 -0.016 0.000 1.073 122 H CA 1.504 57.563 56.048 0.020 0.000 1.338 122 H CB 0.224 30.015 29.762 0.049 0.000 1.389 122 H HN 0.737 nan 8.280 nan 0.000 0.503 123 E N 0.107 120.189 120.200 -0.197 0.000 2.516 123 E HA -0.132 4.217 4.350 -0.001 0.000 0.199 123 E C 1.319 177.835 176.600 -0.139 0.000 1.069 123 E CA 0.816 57.057 56.400 -0.265 0.000 0.876 123 E CB -0.184 29.408 29.700 -0.180 0.000 0.843 123 E HN 0.422 nan 8.360 nan 0.000 0.530 124 N N 1.442 120.099 118.700 -0.073 0.000 2.305 124 N HA -0.038 4.701 4.740 -0.001 0.000 0.179 124 N C 1.788 177.232 175.510 -0.110 0.000 1.019 124 N CA 0.702 53.736 53.050 -0.027 0.000 0.869 124 N CB 0.173 38.688 38.487 0.047 0.000 1.000 124 N HN 0.050 nan 8.380 nan 0.000 0.431 125 R N 0.675 121.066 120.500 -0.182 0.000 2.119 125 R HA -0.015 4.324 4.340 -0.001 0.000 0.222 125 R C 1.689 177.608 176.300 -0.635 0.000 1.088 125 R CA 1.111 56.885 56.100 -0.544 0.000 0.984 125 R CB -0.326 29.832 30.300 -0.238 0.000 0.884 125 R HN 0.467 nan 8.270 nan 0.000 0.447 126 K N 1.269 121.483 120.400 -0.310 0.000 2.574 126 K HA -0.030 4.289 4.320 -0.001 0.000 0.193 126 K C 1.731 178.213 176.600 -0.197 0.000 1.035 126 K CA 0.799 56.950 56.287 -0.227 0.000 0.982 126 K CB -0.144 32.229 32.500 -0.212 0.000 0.795 126 K HN 0.144 nan 8.250 nan 0.000 0.491 127 L N 0.499 121.591 121.223 -0.218 0.000 2.109 127 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 127 L C 2.093 178.977 176.870 0.023 0.000 1.086 127 L CA 1.094 55.890 54.840 -0.074 0.000 0.760 127 L CB -0.348 41.708 42.059 -0.005 0.000 0.910 127 L HN 0.359 nan 8.230 nan 0.000 0.437 128 Y N -1.961 118.394 120.300 0.092 0.000 2.442 128 Y HA 0.343 4.892 4.550 -0.002 0.000 0.250 128 Y C 0.764 176.737 175.900 0.122 0.000 1.113 128 Y CA -1.082 57.101 58.100 0.138 0.000 1.273 128 Y CB -0.307 38.304 38.460 0.253 0.000 1.138 128 Y HN -0.160 nan 8.280 nan 0.000 0.522 129 R N 2.119 122.594 120.500 -0.042 0.000 2.202 129 R HA 0.223 4.562 4.340 -0.001 0.000 0.334 129 R C 0.577 176.893 176.300 0.026 0.000 1.036 129 R CA -0.333 55.779 56.100 0.020 0.000 0.878 129 R CB 1.520 31.774 30.300 -0.077 0.000 1.067 129 R HN 0.245 nan 8.270 nan 0.000 0.457 130 K N 1.416 121.855 120.400 0.064 0.000 2.167 130 K HA -0.071 4.248 4.320 -0.001 0.000 0.203 130 K C -0.080 176.544 176.600 0.040 0.000 1.052 130 K CA 0.616 56.933 56.287 0.050 0.000 0.956 130 K CB 0.120 32.657 32.500 0.062 0.000 0.735 130 K HN 0.566 nan 8.250 nan 0.000 0.451 131 D N 1.792 122.217 120.400 0.042 0.000 2.601 131 D HA -0.060 4.579 4.640 -0.001 0.000 0.229 131 D C -2.395 173.925 176.300 0.034 0.000 1.140 131 D CA -0.533 53.489 54.000 0.037 0.000 0.862 131 D CB 0.700 41.520 40.800 0.034 0.000 1.192 131 D HN 0.070 nan 8.370 nan 0.000 0.480 132 P HA 0.213 nan 4.420 nan 0.000 0.290 132 P C -1.093 176.230 177.300 0.038 0.000 1.276 132 P CA -0.534 62.596 63.100 0.050 0.000 0.808 132 P CB 0.868 32.598 31.700 0.050 0.000 0.966 133 L N 3.221 124.468 121.223 0.040 0.000 2.375 133 L HA 0.571 4.910 4.340 -0.001 0.000 0.271 133 L C 0.906 177.748 176.870 -0.046 0.000 1.107 133 L CA -0.338 54.489 54.840 -0.022 0.000 0.806 133 L CB 1.100 43.128 42.059 -0.052 0.000 1.146 133 L HN 0.306 nan 8.230 nan 0.000 0.447 134 V N -1.043 118.825 119.914 -0.077 0.000 3.167 134 V HA 0.511 4.630 4.120 -0.001 0.000 0.310 134 V C -0.837 175.163 176.094 -0.157 0.000 1.207 134 V CA -1.042 61.222 62.300 -0.060 0.000 1.059 134 V CB 1.840 33.654 31.823 -0.016 0.000 1.079 134 V HN 0.867 nan 8.190 nan 0.000 0.446 135 W N 2.745 123.812 121.300 -0.389 0.000 2.231 135 W HA 0.349 5.009 4.660 -0.001 0.000 0.341 135 W C 1.320 177.435 176.519 -0.673 0.000 1.298 135 W CA 1.425 58.463 57.345 -0.512 0.000 1.266 135 W CB 1.075 30.168 29.460 -0.611 0.000 1.172 135 W HN 1.963 nan 8.180 nan 0.000 0.568 136 V N 1.473 120.406 119.914 -1.634 0.000 1.878 136 V HA -0.418 3.701 4.120 -0.001 0.000 0.079 136 V C 0.915 176.562 176.094 -0.746 0.000 0.474 136 V CA 2.457 63.877 62.300 -1.467 0.000 1.423 136 V CB -1.905 29.325 31.823 -0.988 0.000 1.673 136 V HN 0.775 nan 8.190 nan 0.000 0.860 137 D N -0.099 119.974 120.400 -0.546 0.000 2.355 137 D HA 0.128 4.767 4.640 -0.001 0.000 0.233 137 D C 1.278 177.404 176.300 -0.291 0.000 0.997 137 D CA 1.116 54.925 54.000 -0.319 0.000 0.920 137 D CB 0.787 41.460 40.800 -0.212 0.000 1.063 137 D HN 0.918 nan 8.370 nan 0.000 0.465 138 C N -0.525 118.617 119.300 -0.263 0.000 2.480 138 C HA 0.355 4.815 4.460 -0.001 0.000 0.358 138 C C 0.769 175.604 174.990 -0.259 0.000 1.309 138 C CA -0.318 58.602 59.018 -0.164 0.000 2.465 138 C CB -0.362 27.290 27.740 -0.146 0.000 2.379 138 C HN 0.468 nan 8.230 nan 0.000 0.642 139 Y N 0.870 121.182 120.300 0.020 0.000 2.728 139 Y HA 0.204 4.753 4.550 -0.001 0.000 0.256 139 Y C 1.414 177.668 175.900 0.591 0.000 1.112 139 Y CA -0.457 57.708 58.100 0.108 0.000 1.240 139 Y CB 0.126 38.537 38.460 -0.081 0.000 1.337 139 Y HN 0.988 nan 8.280 nan 0.000 0.559 140 C N -0.393 119.240 119.300 0.556 0.000 2.727 140 C HA 0.009 4.468 4.460 -0.001 0.000 0.401 140 C C 1.978 177.247 174.990 0.465 0.000 1.294 140 C CA -0.706 58.605 59.018 0.487 0.000 2.134 140 C CB -0.323 27.578 27.740 0.269 0.000 2.724 140 C HN 0.560 nan 8.230 nan 0.000 0.677 141 F N 1.998 121.825 119.950 -0.206 0.000 2.065 141 F HA -0.093 4.433 4.527 -0.001 0.000 0.298 141 F C 1.940 177.738 175.800 -0.003 0.000 1.112 141 F CA 2.686 60.384 58.000 -0.503 0.000 1.212 141 F CB -0.859 37.740 39.000 -0.668 0.000 0.975 141 F HN 0.776 nan 8.300 nan 0.000 0.476 142 D N -0.942 119.499 120.400 0.068 0.000 2.104 142 D HA -0.227 4.412 4.640 -0.001 0.000 0.194 142 D C 2.477 178.791 176.300 0.022 0.000 0.994 142 D CA 1.917 55.917 54.000 0.001 0.000 0.830 142 D CB -0.589 40.255 40.800 0.075 0.000 0.959 142 D HN 0.294 nan 8.370 nan 0.000 0.452 143 C N -0.124 119.242 119.300 0.111 0.000 2.425 143 C HA -0.088 4.372 4.460 -0.001 0.000 0.277 143 C C 2.345 177.515 174.990 0.300 0.000 1.280 143 C CA 0.037 59.158 59.018 0.171 0.000 1.744 143 C CB -1.121 26.717 27.740 0.163 0.000 1.989 143 C HN 0.349 nan 8.230 nan 0.000 0.491 144 F N 1.585 121.662 119.950 0.212 0.000 2.060 144 F HA -0.099 4.427 4.527 -0.001 0.000 0.295 144 F C 2.653 178.366 175.800 -0.144 0.000 1.120 144 F CA 1.742 59.680 58.000 -0.103 0.000 1.205 144 F CB -0.539 38.526 39.000 0.107 0.000 0.986 144 F HN -0.059 nan 8.300 nan 0.000 0.470 145 R N -0.065 120.303 120.500 -0.219 0.000 2.200 145 R HA -0.176 4.163 4.340 -0.001 0.000 0.234 145 R C 2.165 178.292 176.300 -0.288 0.000 1.127 145 R CA 1.251 57.096 56.100 -0.426 0.000 0.989 145 R CB -0.183 29.792 30.300 -0.541 0.000 0.869 145 R HN 0.381 nan 8.270 nan 0.000 0.459 146 M N -0.965 118.531 119.600 -0.173 0.000 2.193 146 M HA -0.195 4.284 4.480 -0.001 0.000 0.265 146 M C 1.869 178.090 176.300 -0.133 0.000 1.071 146 M CA 1.256 56.495 55.300 -0.102 0.000 1.140 146 M CB -0.640 31.957 32.600 -0.006 0.000 1.369 146 M HN 0.389 nan 8.290 nan 0.000 0.423 147 W N 0.735 121.794 121.300 -0.401 0.000 2.418 147 W HA -0.126 4.534 4.660 -0.000 0.000 0.319 147 W C 0.133 176.287 176.519 -0.608 0.000 1.183 147 W CA 0.745 57.764 57.345 -0.543 0.000 1.327 147 W CB -0.559 28.431 29.460 -0.783 0.000 1.163 147 W HN -0.107 nan 8.180 nan 0.000 0.479 148 F N 0.887 120.597 119.950 -0.400 0.000 2.527 148 F HA 0.198 4.724 4.527 -0.002 0.000 0.316 148 F C 1.693 177.271 175.800 -0.369 0.000 1.258 148 F CA 0.683 58.432 58.000 -0.420 0.000 1.314 148 F CB -0.105 38.607 39.000 -0.480 0.000 1.200 148 F HN -0.041 nan 8.300 nan 0.000 0.577 149 G N 1.586 110.336 108.800 -0.083 0.000 3.782 149 G HA2 0.398 4.358 3.960 -0.001 0.000 0.288 149 G HA3 0.398 4.358 3.960 -0.001 0.000 0.288 149 G C -0.383 174.457 174.900 -0.100 0.000 1.300 149 G CA -0.303 44.728 45.100 -0.115 0.000 1.261 149 G HN 0.293 nan 8.290 nan 0.000 0.591 150 L N 0.290 121.433 121.223 -0.134 0.000 2.325 150 L HA 0.377 4.716 4.340 -0.001 0.000 0.279 150 L C -0.455 176.372 176.870 -0.071 0.000 1.054 150 L CA -0.995 53.781 54.840 -0.107 0.000 0.804 150 L CB 1.561 43.531 42.059 -0.148 0.000 1.200 150 L HN 0.024 nan 8.230 nan 0.000 0.436 151 D N 2.828 123.219 120.400 -0.014 0.000 2.256 151 D HA 0.097 4.737 4.640 -0.001 0.000 0.250 151 D C 0.097 176.450 176.300 0.089 0.000 1.093 151 D CA -0.312 53.702 54.000 0.024 0.000 0.882 151 D CB 2.215 43.036 40.800 0.034 0.000 1.185 151 D HN 0.307 nan 8.370 nan 0.000 0.437 152 L N 4.853 126.147 121.223 0.118 0.000 2.774 152 L HA 0.015 4.354 4.340 -0.001 0.000 0.284 152 L C -0.243 176.840 176.870 0.355 0.000 1.149 152 L CA 0.530 55.529 54.840 0.265 0.000 1.069 152 L CB -1.301 40.885 42.059 0.213 0.000 1.407 152 L HN 0.522 nan 8.230 nan 0.000 0.460 153 C N 1.831 121.355 119.300 0.375 0.000 3.288 153 C HA 0.315 4.775 4.460 -0.001 0.000 0.318 153 C C 1.367 176.297 174.990 -0.099 0.000 1.356 153 C CA -0.813 58.346 59.018 0.236 0.000 1.359 153 C CB 1.755 29.561 27.740 0.111 0.000 1.688 153 C HN 0.864 nan 8.230 nan 0.000 0.467 154 E N 0.841 120.749 120.200 -0.486 0.000 2.333 154 E HA 0.035 4.384 4.350 -0.001 0.000 0.198 154 E C 1.868 178.241 176.600 -0.378 0.000 1.007 154 E CA 1.850 57.735 56.400 -0.859 0.000 0.845 154 E CB -0.201 28.973 29.700 -0.877 0.000 0.766 154 E HN 0.923 nan 8.360 nan 0.000 0.507 155 G N -0.310 108.387 108.800 -0.173 0.000 2.464 155 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.214 155 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.214 155 G C 1.582 176.496 174.900 0.024 0.000 1.218 155 G CA 1.206 46.266 45.100 -0.067 0.000 0.794 155 G HN 0.266 nan 8.290 nan 0.000 0.542 156 T N 1.420 116.047 114.554 0.123 0.000 2.714 156 T HA -0.223 4.126 4.350 -0.001 0.000 0.268 156 T C 2.203 177.204 174.700 0.501 0.000 1.036 156 T CA 1.419 63.715 62.100 0.327 0.000 1.148 156 T CB -0.303 68.786 68.868 0.367 0.000 0.856 156 T HN 0.114 nan 8.240 nan 0.000 0.462 157 L N 1.042 122.452 121.223 0.311 0.000 1.994 157 L HA 0.031 4.371 4.340 -0.001 0.000 0.208 157 L C 2.228 179.175 176.870 0.128 0.000 1.071 157 L CA 1.547 56.463 54.840 0.127 0.000 0.745 157 L CB -1.023 40.929 42.059 -0.178 0.000 0.892 157 L HN 0.277 nan 8.230 nan 0.000 0.431 158 L N -1.209 120.015 121.223 0.002 0.000 2.081 158 L HA -0.296 4.043 4.340 -0.001 0.000 0.212 158 L C 2.554 179.408 176.870 -0.027 0.000 1.080 158 L CA 1.488 56.296 54.840 -0.052 0.000 0.754 158 L CB -0.652 41.358 42.059 -0.082 0.000 0.893 158 L HN 0.347 nan 8.230 nan 0.000 0.433 159 L N -1.775 119.489 121.223 0.069 0.000 2.005 159 L HA -0.234 4.105 4.340 -0.001 0.000 0.207 159 L C 2.463 179.335 176.870 0.004 0.000 1.072 159 L CA 1.548 56.438 54.840 0.084 0.000 0.744 159 L CB -0.755 41.422 42.059 0.197 0.000 0.895 159 L HN 0.369 nan 8.230 nan 0.000 0.433 160 W N 1.466 122.572 121.300 -0.324 0.000 2.317 160 W HA -0.314 4.346 4.660 -0.001 0.000 0.318 160 W C 2.635 178.960 176.519 -0.323 0.000 1.227 160 W CA 1.901 58.747 57.345 -0.831 0.000 1.269 160 W CB -0.431 28.625 29.460 -0.673 0.000 1.155 160 W HN 0.425 nan 8.180 nan 0.000 0.484 161 C N -0.027 119.111 119.300 -0.270 0.000 2.578 161 C HA 0.196 4.655 4.460 -0.001 0.000 0.285 161 C C 1.803 176.440 174.990 -0.588 0.000 1.297 161 C CA 0.428 59.059 59.018 -0.644 0.000 1.690 161 C CB -1.549 25.855 27.740 -0.560 0.000 1.773 161 C HN 0.460 nan 8.230 nan 0.000 0.594 162 D N 1.633 121.822 120.400 -0.350 0.000 2.301 162 D HA -0.047 4.592 4.640 -0.001 0.000 0.206 162 D C 1.795 177.987 176.300 -0.179 0.000 0.979 162 D CA 1.166 55.022 54.000 -0.239 0.000 0.874 162 D CB -0.162 40.554 40.800 -0.140 0.000 0.968 162 D HN 0.564 nan 8.370 nan 0.000 0.510 163 I N -0.893 119.569 120.570 -0.180 0.000 2.480 163 I HA -0.005 4.164 4.170 -0.001 0.000 0.251 163 I C 1.609 177.591 176.117 -0.225 0.000 1.124 163 I CA 0.761 62.011 61.300 -0.082 0.000 1.444 163 I CB -0.247 37.857 38.000 0.173 0.000 1.098 163 I HN -0.118 nan 8.210 nan 0.000 0.428 164 I N 2.347 122.663 120.570 -0.425 0.000 2.179 164 I HA -0.147 4.023 4.170 -0.001 0.000 0.242 164 I C 2.635 178.585 176.117 -0.278 0.000 1.088 164 I CA 1.664 62.670 61.300 -0.490 0.000 1.357 164 I CB -2.362 35.209 38.000 -0.715 0.000 1.051 164 I HN 0.453 nan 8.210 nan 0.000 0.409 165 G N 0.122 108.855 108.800 -0.112 0.000 2.564 165 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.216 165 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.216 165 G C 1.479 176.311 174.900 -0.113 0.000 1.124 165 G CA 0.409 45.495 45.100 -0.023 0.000 0.764 165 G HN 0.537 nan 8.290 nan 0.000 0.550 166 Q N -0.925 118.783 119.800 -0.153 0.000 2.280 166 Q HA 0.068 4.407 4.340 -0.001 0.000 0.244 166 Q C 0.197 176.106 176.000 -0.151 0.000 0.847 166 Q CA 0.017 55.750 55.803 -0.117 0.000 0.945 166 Q CB 0.862 29.562 28.738 -0.063 0.000 1.115 166 Q HN 0.269 nan 8.270 nan 0.000 0.513 167 T N 1.871 116.271 114.554 -0.256 0.000 2.869 167 T HA 0.108 4.457 4.350 -0.001 0.000 0.295 167 T C 0.111 174.608 174.700 -0.338 0.000 0.987 167 T CA 0.148 62.051 62.100 -0.327 0.000 1.109 167 T CB 1.351 69.852 68.868 -0.612 0.000 0.932 167 T HN 0.039 nan 8.240 nan 0.000 0.518 168 T N 3.411 117.821 114.554 -0.241 0.000 2.761 168 T HA 0.171 4.520 4.350 -0.001 0.000 0.296 168 T C -0.027 174.572 174.700 -0.169 0.000 0.934 168 T CA -0.590 61.403 62.100 -0.179 0.000 1.091 168 T CB -0.435 68.392 68.868 -0.068 0.000 0.896 168 T HN 0.462 nan 8.240 nan 0.000 0.515 169 Y N 4.583 124.799 120.300 -0.140 0.000 2.526 169 Y HA -0.110 4.440 4.550 -0.000 0.000 0.428 169 Y C 1.222 177.046 175.900 -0.127 0.000 1.310 169 Y CA 0.878 58.898 58.100 -0.132 0.000 1.781 169 Y CB -0.605 37.799 38.460 -0.093 0.000 1.210 169 Y HN 0.493 nan 8.280 nan 0.000 0.443 170 R N 2.992 123.471 120.500 -0.035 0.000 2.439 170 R HA 0.206 4.545 4.340 -0.001 0.000 0.310 170 R C -0.185 176.118 176.300 0.005 0.000 0.955 170 R CA -0.613 55.443 56.100 -0.073 0.000 0.853 170 R CB 1.094 31.239 30.300 -0.258 0.000 1.171 170 R HN 0.606 nan 8.270 nan 0.000 0.449 171 D N 0.567 120.985 120.400 0.030 0.000 3.079 171 D HA -0.239 4.400 4.640 -0.001 0.000 0.214 171 D C 0.871 177.218 176.300 0.078 0.000 1.145 171 D CA 1.238 55.274 54.000 0.060 0.000 0.958 171 D CB -2.151 38.694 40.800 0.075 0.000 1.117 171 D HN 0.665 nan 8.370 nan 0.000 0.416 172 L N 0.000 121.277 121.223 0.089 0.000 2.949 172 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 172 L CA 0.000 54.901 54.840 0.102 0.000 0.813 172 L CB 0.000 42.059 42.059 0.000 0.000 0.961 172 L HN 0.000 nan 8.230 nan 0.000 0.502