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 2bkc_1_J DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLGEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.113 176.094 0.032 0.000 1.182 7 V CA 0.000 62.321 62.300 0.035 0.000 1.235 7 V CB 0.000 31.867 31.823 0.073 0.000 1.184 8 D N -1.562 118.869 120.400 0.052 0.000 2.652 8 D HA 0.443 5.086 4.640 0.005 0.000 0.285 8 D C 0.392 176.737 176.300 0.074 0.000 1.173 8 D CA 0.414 54.439 54.000 0.041 0.000 0.981 8 D CB 1.105 41.922 40.800 0.028 0.000 1.440 8 D HN 0.321 nan 8.370 nan 0.000 0.485 9 T N -0.238 114.348 114.554 0.054 0.000 2.746 9 T HA -0.097 4.256 4.350 0.005 0.000 0.267 9 T C 1.503 176.274 174.700 0.117 0.000 1.039 9 T CA 1.364 63.514 62.100 0.085 0.000 1.142 9 T CB -0.182 68.709 68.868 0.037 0.000 0.866 9 T HN 0.371 nan 8.240 nan 0.000 0.444 10 K N 0.835 121.272 120.400 0.061 0.000 2.057 10 K HA -0.111 4.212 4.320 0.005 0.000 0.207 10 K C 2.440 179.053 176.600 0.022 0.000 1.049 10 K CA 1.304 57.607 56.287 0.026 0.000 0.931 10 K CB -0.127 32.370 32.500 -0.004 0.000 0.714 10 K HN 0.398 nan 8.250 nan 0.000 0.440 11 E N 0.131 120.368 120.200 0.060 0.000 2.072 11 E HA -0.170 4.183 4.350 0.005 0.000 0.191 11 E C 1.715 178.396 176.600 0.134 0.000 0.985 11 E CA 0.952 57.401 56.400 0.081 0.000 0.801 11 E CB -0.118 29.647 29.700 0.108 0.000 0.750 11 E HN 0.200 nan 8.360 nan 0.000 0.452 12 F N 0.590 120.569 119.950 0.048 0.000 2.161 12 F HA -0.216 4.314 4.527 0.004 0.000 0.300 12 F C 1.693 177.552 175.800 0.098 0.000 1.089 12 F CA 0.931 58.971 58.000 0.067 0.000 1.282 12 F CB 0.008 39.021 39.000 0.022 0.000 1.010 12 F HN 0.032 nan 8.300 nan 0.000 0.485 13 L N 0.544 121.763 121.223 -0.006 0.000 2.044 13 L HA -0.180 4.163 4.340 0.005 0.000 0.205 13 L C 2.275 179.081 176.870 -0.107 0.000 1.075 13 L CA 1.468 56.263 54.840 -0.075 0.000 0.747 13 L CB -1.652 40.416 42.059 0.015 0.000 0.903 13 L HN 0.137 nan 8.230 nan 0.000 0.435 14 N N -1.164 117.469 118.700 -0.111 0.000 2.104 14 N HA -0.245 4.497 4.740 0.005 0.000 0.190 14 N C 2.026 177.588 175.510 0.087 0.000 1.024 14 N CA 1.169 54.102 53.050 -0.196 0.000 0.853 14 N CB -0.248 37.867 38.487 -0.620 0.000 1.008 14 N HN 0.430 nan 8.380 nan 0.000 0.424 15 H N 0.393 119.475 119.070 0.021 0.000 2.387 15 H HA -0.066 4.493 4.556 0.005 0.000 0.299 15 H C 1.115 176.427 175.328 -0.026 0.000 1.099 15 H CA 1.349 57.443 56.048 0.076 0.000 1.315 15 H CB 0.450 30.196 29.762 -0.026 0.000 1.380 15 H HN 0.248 nan 8.280 nan 0.000 0.513 16 Q N 0.189 119.934 119.800 -0.091 0.000 2.245 16 Q HA -0.032 4.311 4.340 0.005 0.000 0.201 16 Q C 2.762 178.736 176.000 -0.043 0.000 0.955 16 Q CA 0.466 56.228 55.803 -0.067 0.000 0.870 16 Q CB -0.426 28.253 28.738 -0.099 0.000 0.945 16 Q HN 0.329 nan 8.270 nan 0.000 0.461 17 V N 1.498 121.396 119.914 -0.028 0.000 2.282 17 V HA -0.306 3.816 4.120 0.005 0.000 0.249 17 V C 2.352 178.342 176.094 -0.173 0.000 1.057 17 V CA 2.034 64.304 62.300 -0.049 0.000 1.032 17 V CB -1.101 30.752 31.823 0.049 0.000 0.645 17 V HN 0.346 nan 8.190 nan 0.000 0.447 18 A N 0.133 122.944 122.820 -0.015 0.000 1.873 18 A HA -0.216 4.107 4.320 0.005 0.000 0.215 18 A C 2.075 179.540 177.584 -0.199 0.000 1.186 18 A CA 1.958 53.935 52.037 -0.099 0.000 0.616 18 A CB -0.688 18.325 19.000 0.021 0.000 0.823 18 A HN 0.585 nan 8.150 nan 0.000 0.442 19 N N 0.102 118.699 118.700 -0.172 0.000 2.069 19 N HA -0.129 4.613 4.740 0.005 0.000 0.191 19 N C 1.465 176.923 175.510 -0.086 0.000 1.031 19 N CA 1.293 54.267 53.050 -0.127 0.000 0.852 19 N CB -0.486 37.950 38.487 -0.084 0.000 1.018 19 N HN 0.280 nan 8.380 nan 0.000 0.423 20 L N 1.765 122.945 121.223 -0.072 0.000 2.093 20 L HA -0.031 4.312 4.340 0.005 0.000 0.208 20 L C 1.869 178.670 176.870 -0.115 0.000 1.085 20 L CA 1.229 56.061 54.840 -0.013 0.000 0.755 20 L CB -1.377 40.684 42.059 0.002 0.000 0.904 20 L HN 0.236 nan 8.230 nan 0.000 0.435 21 N N -0.379 118.150 118.700 -0.285 0.000 2.149 21 N HA -0.141 4.602 4.740 0.005 0.000 0.188 21 N C 1.881 177.304 175.510 -0.145 0.000 1.019 21 N CA 1.328 54.178 53.050 -0.333 0.000 0.857 21 N CB 0.089 38.085 38.487 -0.820 0.000 0.997 21 N HN 0.181 nan 8.380 nan 0.000 0.426 22 V N 1.143 120.999 119.914 -0.097 0.000 2.358 22 V HA -0.174 3.949 4.120 0.005 0.000 0.246 22 V C 2.080 178.194 176.094 0.034 0.000 1.047 22 V CA 1.071 63.365 62.300 -0.010 0.000 1.035 22 V CB -0.666 31.150 31.823 -0.012 0.000 0.658 22 V HN 0.151 nan 8.190 nan 0.000 0.452 23 F N 1.375 121.218 119.950 -0.180 0.000 2.126 23 F HA -0.207 4.324 4.527 0.005 0.000 0.299 23 F C 2.497 178.159 175.800 -0.230 0.000 1.096 23 F CA 2.262 60.120 58.000 -0.237 0.000 1.255 23 F CB -0.965 37.840 39.000 -0.326 0.000 0.997 23 F HN 0.107 nan 8.300 nan 0.000 0.479 24 T N -0.171 114.233 114.554 -0.251 0.000 2.737 24 T HA -0.103 4.250 4.350 0.005 0.000 0.265 24 T C 2.249 176.862 174.700 -0.145 0.000 1.038 24 T CA 1.517 63.393 62.100 -0.372 0.000 1.144 24 T CB -0.452 68.182 68.868 -0.389 0.000 0.866 24 T HN 0.078 nan 8.240 nan 0.000 0.434 25 V N 1.498 121.390 119.914 -0.037 0.000 2.490 25 V HA -0.127 3.996 4.120 0.005 0.000 0.250 25 V C 2.434 178.489 176.094 -0.064 0.000 1.061 25 V CA 1.646 63.958 62.300 0.020 0.000 1.064 25 V CB -0.476 31.391 31.823 0.073 0.000 0.670 25 V HN 0.445 nan 8.190 nan 0.000 0.461 26 K N -0.103 120.252 120.400 -0.076 0.000 2.155 26 K HA -0.091 4.232 4.320 0.005 0.000 0.203 26 K C 2.073 178.562 176.600 -0.185 0.000 1.052 26 K CA 1.240 57.482 56.287 -0.076 0.000 0.948 26 K CB -0.140 32.371 32.500 0.019 0.000 0.728 26 K HN 0.421 nan 8.250 nan 0.000 0.448 27 I N 0.581 120.947 120.570 -0.339 0.000 2.142 27 I HA -0.307 3.866 4.170 0.005 0.000 0.240 27 I C 2.319 178.211 176.117 -0.375 0.000 1.078 27 I CA 1.143 62.195 61.300 -0.414 0.000 1.343 27 I CB -0.429 37.227 38.000 -0.574 0.000 1.046 27 I HN 0.274 nan 8.210 nan 0.000 0.405 28 H N 0.531 119.292 119.070 -0.515 0.000 2.353 28 H HA -0.256 4.303 4.556 0.004 0.000 0.298 28 H C 2.147 176.833 175.328 -1.070 0.000 1.103 28 H CA 1.890 57.331 56.048 -1.013 0.000 1.293 28 H CB -0.397 28.626 29.762 -1.233 0.000 1.372 28 H HN 0.448 nan 8.280 nan 0.000 0.501 29 Q N 0.308 119.855 119.800 -0.422 0.000 2.030 29 Q HA -0.130 4.213 4.340 0.005 0.000 0.204 29 Q C 2.426 178.431 176.000 0.008 0.000 0.986 29 Q CA 1.749 57.499 55.803 -0.089 0.000 0.843 29 Q CB -0.155 28.602 28.738 0.031 0.000 0.904 29 Q HN 0.431 nan 8.270 nan 0.000 0.420 30 I N -0.050 120.477 120.570 -0.072 0.000 2.264 30 I HA -0.294 3.879 4.170 0.005 0.000 0.248 30 I C 2.373 178.461 176.117 -0.050 0.000 1.111 30 I CA 1.505 62.780 61.300 -0.042 0.000 1.382 30 I CB -0.359 37.583 38.000 -0.097 0.000 1.060 30 I HN 0.390 nan 8.210 nan 0.000 0.418 31 H N 0.299 119.235 119.070 -0.222 0.000 2.293 31 H HA -0.229 4.329 4.556 0.005 0.000 0.300 31 H C 1.894 177.192 175.328 -0.050 0.000 1.082 31 H CA 2.174 58.093 56.048 -0.214 0.000 1.308 31 H CB -0.092 29.492 29.762 -0.295 0.000 1.375 31 H HN 0.234 nan 8.280 nan 0.000 0.495 32 W N -0.327 120.943 121.300 -0.051 0.000 2.392 32 W HA -0.129 4.533 4.660 0.003 0.000 0.279 32 W C 1.346 177.596 176.519 -0.450 0.000 1.225 32 W CA 0.914 58.097 57.345 -0.270 0.000 1.233 32 W CB -0.974 28.270 29.460 -0.360 0.000 1.122 32 W HN 0.392 nan 8.180 nan 0.000 0.561 33 Y N -0.704 119.570 120.300 -0.044 0.000 2.442 33 Y HA 0.148 4.701 4.550 0.005 0.000 0.250 33 Y C 1.519 177.327 175.900 -0.154 0.000 1.113 33 Y CA -0.358 57.573 58.100 -0.281 0.000 1.273 33 Y CB -0.371 37.530 38.460 -0.931 0.000 1.138 33 Y HN -0.272 nan 8.280 nan 0.000 0.522 34 M N 0.642 120.275 119.600 0.055 0.000 2.252 34 M HA 0.338 4.821 4.480 0.005 0.000 0.333 34 M C -0.488 175.931 176.300 0.197 0.000 1.111 34 M CA 0.790 56.146 55.300 0.093 0.000 1.140 34 M CB 0.749 33.350 32.600 0.002 0.000 1.538 34 M HN -0.005 nan 8.290 nan 0.000 0.448 35 R N 1.068 121.671 120.500 0.172 0.000 2.740 35 R HA 0.848 5.191 4.340 0.005 0.000 0.273 35 R C -0.694 175.687 176.300 0.135 0.000 0.998 35 R CA -0.352 55.830 56.100 0.137 0.000 0.900 35 R CB 2.456 32.801 30.300 0.075 0.000 1.223 35 R HN 1.147 nan 8.270 nan 0.000 0.466 36 G N -0.119 108.751 108.800 0.118 0.000 2.423 36 G HA2 -0.143 3.820 3.960 0.005 0.000 0.684 36 G HA3 -0.143 3.820 3.960 0.005 0.000 0.684 36 G C 0.110 175.155 174.900 0.242 0.000 1.309 36 G CA -0.689 44.488 45.100 0.129 0.000 0.950 36 G HN 0.865 nan 8.290 nan 0.000 0.587 37 H N -0.011 119.122 119.070 0.106 0.000 2.496 37 H HA -0.137 4.422 4.556 0.005 0.000 0.296 37 H C 2.006 177.440 175.328 0.177 0.000 1.107 37 H CA 1.639 57.764 56.048 0.128 0.000 1.263 37 H CB 0.214 30.037 29.762 0.101 0.000 1.369 37 H HN 0.414 nan 8.280 nan 0.000 0.541 38 N N 0.158 119.042 118.700 0.307 0.000 2.276 38 N HA 0.008 4.751 4.740 0.005 0.000 0.212 38 N C 0.866 176.478 175.510 0.169 0.000 1.127 38 N CA -0.253 52.959 53.050 0.270 0.000 0.834 38 N CB 0.067 38.771 38.487 0.361 0.000 1.014 38 N HN 0.240 nan 8.380 nan 0.000 0.491 39 F N 0.494 120.430 119.950 -0.023 0.000 2.126 39 F HA -0.153 4.377 4.527 0.005 0.000 0.299 39 F C 1.220 176.862 175.800 -0.264 0.000 1.096 39 F CA 1.611 59.476 58.000 -0.226 0.000 1.255 39 F CB -0.058 38.675 39.000 -0.444 0.000 0.997 39 F HN 0.005 nan 8.300 nan 0.000 0.479 40 F N -0.276 119.755 119.950 0.135 0.000 2.118 40 F HA -0.110 4.420 4.527 0.005 0.000 0.293 40 F C 2.906 178.680 175.800 -0.044 0.000 1.102 40 F CA 1.626 59.652 58.000 0.042 0.000 1.247 40 F CB -1.212 37.878 39.000 0.149 0.000 1.017 40 F HN 0.026 nan 8.300 nan 0.000 0.475 41 T N -0.352 114.317 114.554 0.192 0.000 2.777 41 T HA -0.148 4.205 4.350 0.005 0.000 0.266 41 T C 1.968 176.677 174.700 0.015 0.000 1.040 41 T CA 1.209 63.371 62.100 0.104 0.000 1.141 41 T CB -0.433 68.503 68.868 0.113 0.000 0.868 41 T HN 0.035 nan 8.240 nan 0.000 0.444 42 L N 1.430 122.630 121.223 -0.039 0.000 2.141 42 L HA 0.279 4.622 4.340 0.005 0.000 0.209 42 L C 2.895 179.699 176.870 -0.110 0.000 1.094 42 L CA 1.729 56.512 54.840 -0.095 0.000 0.763 42 L CB -1.257 40.718 42.059 -0.141 0.000 0.908 42 L HN 0.502 nan 8.230 nan 0.000 0.437 43 G N -1.435 107.219 108.800 -0.242 0.000 2.418 43 G HA2 -0.291 3.672 3.960 0.005 0.000 0.217 43 G HA3 -0.291 3.672 3.960 0.005 0.000 0.217 43 G C 1.554 176.513 174.900 0.098 0.000 1.158 43 G CA 0.699 45.686 45.100 -0.188 0.000 0.771 43 G HN 0.325 nan 8.290 nan 0.000 0.545 44 E N 0.287 120.510 120.200 0.038 0.000 2.058 44 E HA -0.092 4.261 4.350 0.005 0.000 0.194 44 E C 2.574 179.194 176.600 0.034 0.000 0.997 44 E CA 1.036 57.471 56.400 0.058 0.000 0.801 44 E CB 0.048 29.784 29.700 0.060 0.000 0.746 44 E HN 0.116 nan 8.360 nan 0.000 0.450 45 K N -0.397 120.020 120.400 0.029 0.000 2.148 45 K HA -0.034 4.289 4.320 0.005 0.000 0.204 45 K C 1.890 178.513 176.600 0.038 0.000 1.050 45 K CA 0.812 57.129 56.287 0.050 0.000 0.942 45 K CB -0.151 32.396 32.500 0.079 0.000 0.724 45 K HN 0.241 nan 8.250 nan 0.000 0.446 46 M N 1.199 120.801 119.600 0.003 0.000 2.175 46 M HA -0.118 4.365 4.480 0.005 0.000 0.264 46 M C 1.273 177.478 176.300 -0.158 0.000 1.063 46 M CA 1.366 56.615 55.300 -0.085 0.000 1.119 46 M CB -0.895 31.682 32.600 -0.039 0.000 1.377 46 M HN 0.019 nan 8.290 nan 0.000 0.415 47 D N 0.948 121.252 120.400 -0.160 0.000 2.104 47 D HA -0.165 4.478 4.640 0.005 0.000 0.194 47 D C 1.560 177.832 176.300 -0.046 0.000 0.994 47 D CA 1.287 55.191 54.000 -0.160 0.000 0.830 47 D CB -0.265 40.472 40.800 -0.106 0.000 0.959 47 D HN 0.302 nan 8.370 nan 0.000 0.452 48 D N 0.033 120.424 120.400 -0.015 0.000 2.117 48 D HA -0.112 4.531 4.640 0.005 0.000 0.197 48 D C 2.257 178.558 176.300 0.003 0.000 0.987 48 D CA 0.433 54.441 54.000 0.013 0.000 0.829 48 D CB -0.325 40.502 40.800 0.046 0.000 0.961 48 D HN 0.150 nan 8.370 nan 0.000 0.460 49 L N -0.232 120.979 121.223 -0.018 0.000 2.093 49 L HA -0.148 4.195 4.340 0.005 0.000 0.208 49 L C 2.301 179.133 176.870 -0.064 0.000 1.085 49 L CA 1.080 55.904 54.840 -0.028 0.000 0.755 49 L CB -0.674 41.296 42.059 -0.148 0.000 0.904 49 L HN 0.077 nan 8.230 nan 0.000 0.435 50 Y N -0.104 120.031 120.300 -0.275 0.000 2.097 50 Y HA -0.320 4.232 4.550 0.003 0.000 0.282 50 Y C 2.732 178.496 175.900 -0.228 0.000 1.152 50 Y CA 2.027 59.910 58.100 -0.362 0.000 1.136 50 Y CB -0.204 37.942 38.460 -0.524 0.000 0.975 50 Y HN 0.123 nan 8.280 nan 0.000 0.498 51 S N 0.031 115.693 115.700 -0.063 0.000 2.359 51 S HA -0.287 4.186 4.470 0.005 0.000 0.224 51 S C 1.941 176.434 174.600 -0.178 0.000 1.035 51 S CA 1.632 59.769 58.200 -0.107 0.000 1.018 51 S CB -0.515 62.673 63.200 -0.021 0.000 0.876 51 S HN 0.620 nan 8.310 nan 0.000 0.448 52 E N -0.056 120.052 120.200 -0.153 0.000 2.110 52 E HA -0.144 4.209 4.350 0.005 0.000 0.193 52 E C 1.532 177.877 176.600 -0.426 0.000 0.988 52 E CA 1.052 57.303 56.400 -0.248 0.000 0.804 52 E CB -0.120 29.444 29.700 -0.228 0.000 0.745 52 E HN 0.546 nan 8.360 nan 0.000 0.458 53 F N -0.141 119.635 119.950 -0.291 0.000 2.335 53 F HA 0.131 4.662 4.527 0.006 0.000 0.296 53 F C 2.313 177.905 175.800 -0.347 0.000 1.091 53 F CA 0.915 58.733 58.000 -0.302 0.000 1.399 53 F CB -0.344 38.479 39.000 -0.296 0.000 1.067 53 F HN 0.113 nan 8.300 nan 0.000 0.520 54 G N -0.562 108.041 108.800 -0.327 0.000 2.422 54 G HA2 -0.204 3.759 3.960 0.005 0.000 0.218 54 G HA3 -0.204 3.759 3.960 0.005 0.000 0.218 54 G C 1.687 176.455 174.900 -0.219 0.000 1.146 54 G CA 0.603 45.506 45.100 -0.329 0.000 0.769 54 G HN 0.172 nan 8.290 nan 0.000 0.547 55 E N 0.149 120.221 120.200 -0.213 0.000 2.107 55 E HA -0.086 4.267 4.350 0.005 0.000 0.191 55 E C 2.470 178.951 176.600 -0.199 0.000 0.982 55 E CA 0.598 56.902 56.400 -0.160 0.000 0.809 55 E CB -0.190 29.432 29.700 -0.130 0.000 0.756 55 E HN 0.583 nan 8.360 nan 0.000 0.459 56 Q N -0.312 119.276 119.800 -0.352 0.000 2.096 56 Q HA -0.162 4.181 4.340 0.005 0.000 0.204 56 Q C 2.155 177.988 176.000 -0.279 0.000 0.982 56 Q CA 1.370 56.829 55.803 -0.573 0.000 0.850 56 Q CB -0.040 28.202 28.738 -0.826 0.000 0.901 56 Q HN 0.189 nan 8.270 nan 0.000 0.422 57 M N 0.421 119.917 119.600 -0.172 0.000 2.099 57 M HA -0.184 4.299 4.480 0.005 0.000 0.262 57 M C 1.408 177.671 176.300 -0.061 0.000 1.067 57 M CA 1.639 56.879 55.300 -0.100 0.000 1.124 57 M CB -0.556 31.967 32.600 -0.128 0.000 1.353 57 M HN 0.195 nan 8.290 nan 0.000 0.410 58 D N 0.254 120.617 120.400 -0.062 0.000 2.123 58 D HA -0.203 4.440 4.640 0.005 0.000 0.196 58 D C 1.793 178.098 176.300 0.008 0.000 0.992 58 D CA 1.344 55.331 54.000 -0.022 0.000 0.833 58 D CB -0.013 40.774 40.800 -0.023 0.000 0.954 58 D HN 0.535 nan 8.370 nan 0.000 0.455 59 E N -0.275 119.941 120.200 0.026 0.000 2.107 59 E HA -0.091 4.262 4.350 0.005 0.000 0.191 59 E C 2.295 178.962 176.600 0.111 0.000 0.982 59 E CA 0.163 56.618 56.400 0.092 0.000 0.809 59 E CB 0.360 30.176 29.700 0.194 0.000 0.756 59 E HN 0.031 nan 8.360 nan 0.000 0.459 60 V N 1.184 121.164 119.914 0.110 0.000 2.287 60 V HA -0.306 3.816 4.120 0.005 0.000 0.248 60 V C 2.321 178.437 176.094 0.037 0.000 1.053 60 V CA 2.007 64.361 62.300 0.090 0.000 1.027 60 V CB -0.660 31.203 31.823 0.067 0.000 0.646 60 V HN 0.351 nan 8.190 nan 0.000 0.447 61 A N -0.574 122.258 122.820 0.020 0.000 1.898 61 A HA -0.226 4.097 4.320 0.005 0.000 0.216 61 A C 2.161 179.753 177.584 0.014 0.000 1.181 61 A CA 1.792 53.836 52.037 0.012 0.000 0.620 61 A CB -0.477 18.535 19.000 0.020 0.000 0.819 61 A HN 0.627 nan 8.150 nan 0.000 0.442 62 E N -0.949 119.264 120.200 0.020 0.000 2.110 62 E HA -0.216 4.136 4.350 0.005 0.000 0.193 62 E C 2.288 178.897 176.600 0.016 0.000 0.988 62 E CA 1.183 57.594 56.400 0.018 0.000 0.804 62 E CB -0.117 29.597 29.700 0.022 0.000 0.745 62 E HN 0.430 nan 8.360 nan 0.000 0.458 63 R N 1.175 121.689 120.500 0.023 0.000 2.073 63 R HA -0.133 4.210 4.340 0.005 0.000 0.234 63 R C 2.178 178.482 176.300 0.007 0.000 1.134 63 R CA 0.928 57.037 56.100 0.016 0.000 0.952 63 R CB -0.811 29.502 30.300 0.022 0.000 0.850 63 R HN 0.159 nan 8.270 nan 0.000 0.433 64 L N -0.008 121.217 121.223 0.004 0.000 2.013 64 L HA -0.154 4.188 4.340 0.005 0.000 0.212 64 L C 1.789 178.652 176.870 -0.013 0.000 1.073 64 L CA 1.732 56.566 54.840 -0.011 0.000 0.753 64 L CB -0.754 41.286 42.059 -0.031 0.000 0.890 64 L HN 0.233 nan 8.230 nan 0.000 0.432 65 L N -0.215 121.004 121.223 -0.007 0.000 2.042 65 L HA -0.148 4.194 4.340 0.005 0.000 0.210 65 L C 2.725 179.593 176.870 -0.003 0.000 1.076 65 L CA 2.061 56.899 54.840 -0.005 0.000 0.749 65 L CB -2.057 40.004 42.059 0.002 0.000 0.893 65 L HN 0.429 nan 8.230 nan 0.000 0.432 66 A N -0.114 122.706 122.820 -0.000 0.000 2.070 66 A HA -0.136 4.187 4.320 0.005 0.000 0.220 66 A C 1.877 179.459 177.584 -0.003 0.000 1.159 66 A CA 1.497 53.534 52.037 -0.001 0.000 0.656 66 A CB -0.666 18.334 19.000 0.000 0.000 0.800 66 A HN 0.580 nan 8.150 nan 0.000 0.453 67 I N -5.383 115.184 120.570 -0.004 0.000 3.891 67 I HA 0.533 4.706 4.170 0.005 0.000 0.331 67 I C 0.930 177.043 176.117 -0.006 0.000 1.406 67 I CA 0.471 61.768 61.300 -0.005 0.000 1.139 67 I CB -0.101 37.897 38.000 -0.004 0.000 1.056 67 I HN 0.296 nan 8.210 nan 0.000 0.399 68 G N 1.006 109.802 108.800 -0.007 0.000 2.131 68 G HA2 -0.180 3.783 3.960 0.005 0.000 0.223 68 G HA3 -0.180 3.783 3.960 0.005 0.000 0.223 68 G C 0.421 175.313 174.900 -0.014 0.000 0.990 68 G CA -0.243 44.852 45.100 -0.008 0.000 0.671 68 G HN 0.841 nan 8.290 nan 0.000 0.521 69 G N -0.733 108.055 108.800 -0.021 0.000 2.522 69 G HA2 0.608 4.571 3.960 0.005 0.000 0.304 69 G HA3 0.608 4.571 3.960 0.005 0.000 0.304 69 G C -0.107 174.768 174.900 -0.042 0.000 1.210 69 G CA 0.337 45.414 45.100 -0.038 0.000 0.960 69 G HN 0.867 nan 8.290 nan 0.000 0.497 70 S N 1.752 117.410 115.700 -0.069 0.000 2.653 70 S HA 0.431 4.904 4.470 0.005 0.000 0.272 70 S C -2.621 171.908 174.600 -0.119 0.000 1.221 70 S CA -0.657 57.504 58.200 -0.064 0.000 1.149 70 S CB 1.746 64.920 63.200 -0.043 0.000 1.029 70 S HN 0.419 nan 8.310 nan 0.000 0.481 71 P HA 0.122 nan 4.420 nan 0.000 0.268 71 P C -0.340 176.971 177.300 0.018 0.000 1.204 71 P CA -0.174 62.883 63.100 -0.072 0.000 0.768 71 P CB 0.076 31.792 31.700 0.027 0.000 0.842 72 F N 1.225 121.250 119.950 0.126 0.000 2.623 72 F HA -0.015 4.515 4.527 0.004 0.000 0.383 72 F C 1.538 177.459 175.800 0.202 0.000 1.077 72 F CA 0.540 58.626 58.000 0.143 0.000 1.268 72 F CB 0.011 39.162 39.000 0.251 0.000 1.053 72 F HN 0.334 nan 8.300 nan 0.000 0.571 73 S N -0.091 115.696 115.700 0.146 0.000 3.025 73 S HA 0.248 4.721 4.470 0.005 0.000 0.251 73 S C -0.394 174.079 174.600 -0.212 0.000 0.954 73 S CA -0.155 58.077 58.200 0.053 0.000 1.092 73 S CB 0.037 63.294 63.200 0.095 0.000 1.079 73 S HN 0.719 nan 8.310 nan 0.000 0.543 74 T N -1.424 112.741 114.554 -0.648 0.000 2.900 74 T HA 0.660 5.013 4.350 0.005 0.000 0.303 74 T C 0.626 174.687 174.700 -1.065 0.000 1.142 74 T CA -0.844 60.891 62.100 -0.609 0.000 1.007 74 T CB 1.000 69.674 68.868 -0.323 0.000 1.156 74 T HN -0.056 nan 8.240 nan 0.000 0.490 75 L N 1.387 122.312 121.223 -0.496 0.000 2.042 75 L HA 0.017 4.360 4.340 0.005 0.000 0.210 75 L C 2.887 179.632 176.870 -0.209 0.000 1.076 75 L CA 1.700 56.408 54.840 -0.220 0.000 0.749 75 L CB -0.644 41.404 42.059 -0.018 0.000 0.893 75 L HN 0.839 nan 8.230 nan 0.000 0.432 76 K N 0.632 120.905 120.400 -0.211 0.000 2.020 76 K HA -0.253 4.069 4.320 0.005 0.000 0.212 76 K C 1.885 178.351 176.600 -0.224 0.000 1.050 76 K CA 2.133 58.321 56.287 -0.165 0.000 0.929 76 K CB -0.234 32.187 32.500 -0.130 0.000 0.714 76 K HN 0.438 nan 8.250 nan 0.000 0.443 77 E N -0.514 119.482 120.200 -0.340 0.000 2.150 77 E HA -0.108 4.245 4.350 0.005 0.000 0.193 77 E C 2.026 178.372 176.600 -0.422 0.000 0.985 77 E CA 1.203 57.346 56.400 -0.429 0.000 0.814 77 E CB -0.190 29.263 29.700 -0.411 0.000 0.752 77 E HN 0.407 nan 8.360 nan 0.000 0.466 78 F N 0.620 120.433 119.950 -0.227 0.000 2.146 78 F HA -0.156 4.374 4.527 0.005 0.000 0.298 78 F C 2.267 177.953 175.800 -0.189 0.000 1.096 78 F CA 0.267 58.154 58.000 -0.187 0.000 1.275 78 F CB -0.139 38.819 39.000 -0.070 0.000 1.008 78 F HN -0.018 nan 8.300 nan 0.000 0.480 79 L N 0.117 121.354 121.223 0.022 0.000 2.083 79 L HA -0.204 4.139 4.340 0.005 0.000 0.209 79 L C 2.263 179.088 176.870 -0.076 0.000 1.083 79 L CA 1.395 56.223 54.840 -0.020 0.000 0.752 79 L CB -0.516 41.532 42.059 -0.017 0.000 0.899 79 L HN 0.184 nan 8.230 nan 0.000 0.433 80 E N -0.057 120.062 120.200 -0.134 0.000 2.204 80 E HA -0.188 4.165 4.350 0.005 0.000 0.195 80 E C 1.214 177.719 176.600 -0.159 0.000 0.990 80 E CA 1.243 57.556 56.400 -0.146 0.000 0.821 80 E CB 0.085 29.675 29.700 -0.184 0.000 0.750 80 E HN 0.553 nan 8.360 nan 0.000 0.477 81 N N -0.729 117.828 118.700 -0.237 0.000 2.227 81 N HA 0.135 4.878 4.740 0.005 0.000 0.196 81 N C -0.486 174.860 175.510 -0.274 0.000 1.142 81 N CA 0.047 52.963 53.050 -0.224 0.000 0.887 81 N CB 1.025 39.272 38.487 -0.400 0.000 1.022 81 N HN -0.036 nan 8.380 nan 0.000 0.500 82 A N 0.571 123.261 122.820 -0.216 0.000 2.401 82 A HA 0.344 4.666 4.320 0.005 0.000 0.259 82 A C 1.132 178.655 177.584 -0.102 0.000 1.103 82 A CA -0.244 51.656 52.037 -0.229 0.000 0.789 82 A CB 0.247 19.177 19.000 -0.117 0.000 1.035 82 A HN 0.290 nan 8.150 nan 0.000 0.491 83 S N 1.504 117.183 115.700 -0.035 0.000 2.548 83 S HA 0.118 4.591 4.470 0.005 0.000 0.215 83 S C 0.363 174.966 174.600 0.004 0.000 0.976 83 S CA 0.162 58.405 58.200 0.072 0.000 0.908 83 S CB -0.354 62.969 63.200 0.206 0.000 0.781 83 S HN 0.442 nan 8.310 nan 0.000 0.519 84 V N 2.588 122.477 119.914 -0.043 0.000 2.555 84 V HA 0.289 4.412 4.120 0.005 0.000 0.286 84 V C 0.169 176.234 176.094 -0.048 0.000 1.044 84 V CA -0.274 61.981 62.300 -0.074 0.000 1.026 84 V CB 0.907 32.665 31.823 -0.109 0.000 0.981 84 V HN 0.433 nan 8.190 nan 0.000 0.480 85 E N 3.653 123.825 120.200 -0.047 0.000 2.216 85 E HA 0.457 4.809 4.350 0.005 0.000 0.279 85 E C -0.442 176.147 176.600 -0.019 0.000 0.997 85 E CA -0.466 55.917 56.400 -0.028 0.000 0.817 85 E CB 1.300 30.983 29.700 -0.028 0.000 1.096 85 E HN 0.863 nan 8.360 nan 0.000 0.393 86 E N 1.218 121.414 120.200 -0.007 0.000 2.256 86 E HA 0.781 5.134 4.350 0.005 0.000 0.267 86 E C -1.367 175.235 176.600 0.003 0.000 0.892 86 E CA -1.280 55.123 56.400 0.005 0.000 0.775 86 E CB 1.936 31.648 29.700 0.020 0.000 1.207 86 E HN 0.361 nan 8.360 nan 0.000 0.420 87 A N 2.675 125.498 122.820 0.005 0.000 2.475 87 A HA 0.622 4.945 4.320 0.005 0.000 0.301 87 A C -2.565 175.023 177.584 0.006 0.000 1.059 87 A CA -1.585 50.450 52.037 -0.004 0.000 0.710 87 A CB 0.894 19.880 19.000 -0.024 0.000 1.288 87 A HN 0.628 nan 8.150 nan 0.000 0.408 88 P HA 0.072 nan 4.420 nan 0.000 0.269 88 P C -1.108 176.175 177.300 -0.028 0.000 1.209 88 P CA 0.270 63.377 63.100 0.011 0.000 0.776 88 P CB 0.226 31.930 31.700 0.007 0.000 0.876 89 Y N 2.055 122.234 120.300 -0.202 0.000 2.436 89 Y HA 0.161 4.715 4.550 0.005 0.000 0.343 89 Y C 1.371 177.127 175.900 -0.240 0.000 1.008 89 Y CA 0.934 58.825 58.100 -0.348 0.000 1.241 89 Y CB 0.633 38.551 38.460 -0.902 0.000 1.153 89 Y HN 0.514 nan 8.280 nan 0.000 0.521 90 T N 1.162 115.476 114.554 -0.400 0.000 3.431 90 T HA 0.266 4.619 4.350 0.005 0.000 0.207 90 T C -0.007 174.499 174.700 -0.323 0.000 0.979 90 T CA -0.502 61.456 62.100 -0.237 0.000 1.141 90 T CB -0.091 68.691 68.868 -0.142 0.000 1.278 90 T HN 0.277 nan 8.240 nan 0.000 0.334 91 K N 3.075 123.271 120.400 -0.339 0.000 2.448 91 K HA 0.352 4.675 4.320 0.005 0.000 0.278 91 K C -2.663 173.680 176.600 -0.428 0.000 1.009 91 K CA -1.421 54.701 56.287 -0.275 0.000 0.995 91 K CB 0.111 32.495 32.500 -0.193 0.000 0.917 91 K HN 0.236 nan 8.250 nan 0.000 0.481 92 P HA -0.008 nan 4.420 nan 0.000 0.266 92 P C -0.883 176.375 177.300 -0.068 0.000 1.195 92 P CA 0.238 63.302 63.100 -0.060 0.000 0.768 92 P CB 0.586 32.316 31.700 0.051 0.000 0.838 93 K N 1.473 121.922 120.400 0.081 0.000 2.318 93 K HA 0.377 4.700 4.320 0.005 0.000 0.249 93 K C 0.019 176.696 176.600 0.129 0.000 0.942 93 K CA -0.602 55.732 56.287 0.077 0.000 0.808 93 K CB 1.695 34.251 32.500 0.094 0.000 1.189 93 K HN 0.371 nan 8.250 nan 0.000 0.428 94 T N 1.189 115.793 114.554 0.084 0.000 2.724 94 T HA -0.069 4.284 4.350 0.005 0.000 0.324 94 T C 1.451 176.219 174.700 0.114 0.000 1.071 94 T CA -0.250 61.903 62.100 0.088 0.000 1.061 94 T CB 0.285 69.194 68.868 0.069 0.000 0.990 94 T HN 0.570 nan 8.240 nan 0.000 0.543 95 M N 0.873 120.546 119.600 0.122 0.000 2.086 95 M HA -0.089 4.394 4.480 0.005 0.000 0.261 95 M C 1.576 177.971 176.300 0.158 0.000 1.067 95 M CA 1.716 57.102 55.300 0.144 0.000 1.116 95 M CB -0.921 31.793 32.600 0.191 0.000 1.348 95 M HN 0.577 nan 8.290 nan 0.000 0.407 96 D N -0.233 120.268 120.400 0.169 0.000 2.116 96 D HA -0.214 4.429 4.640 0.005 0.000 0.193 96 D C 2.063 178.428 176.300 0.109 0.000 0.998 96 D CA 1.528 55.629 54.000 0.168 0.000 0.836 96 D CB -0.392 40.477 40.800 0.114 0.000 0.951 96 D HN 0.560 nan 8.370 nan 0.000 0.449 97 Q N -0.337 119.511 119.800 0.080 0.000 2.124 97 Q HA -0.070 4.273 4.340 0.005 0.000 0.202 97 Q C 2.478 178.505 176.000 0.045 0.000 0.977 97 Q CA 0.635 56.469 55.803 0.052 0.000 0.850 97 Q CB -0.045 28.718 28.738 0.041 0.000 0.901 97 Q HN 0.334 nan 8.270 nan 0.000 0.429 98 L N -0.333 120.927 121.223 0.061 0.000 2.056 98 L HA -0.173 4.170 4.340 0.005 0.000 0.207 98 L C 2.365 179.224 176.870 -0.019 0.000 1.078 98 L CA 0.631 55.493 54.840 0.037 0.000 0.749 98 L CB -0.310 41.782 42.059 0.054 0.000 0.901 98 L HN 0.307 nan 8.230 nan 0.000 0.433 99 M N -0.519 119.079 119.600 -0.004 0.000 2.229 99 M HA -0.162 4.320 4.480 0.005 0.000 0.264 99 M C 2.073 178.353 176.300 -0.034 0.000 1.063 99 M CA 1.551 56.821 55.300 -0.051 0.000 1.114 99 M CB -0.897 31.738 32.600 0.058 0.000 1.387 99 M HN 0.272 nan 8.290 nan 0.000 0.420 100 E N -0.117 120.091 120.200 0.014 0.000 2.107 100 E HA -0.196 4.157 4.350 0.005 0.000 0.191 100 E C 1.617 178.201 176.600 -0.027 0.000 0.982 100 E CA 1.136 57.542 56.400 0.010 0.000 0.809 100 E CB -0.056 29.660 29.700 0.026 0.000 0.756 100 E HN 0.433 nan 8.360 nan 0.000 0.459 101 D N 0.902 121.282 120.400 -0.033 0.000 2.104 101 D HA -0.170 4.472 4.640 0.005 0.000 0.194 101 D C 1.895 178.142 176.300 -0.088 0.000 0.994 101 D CA 0.733 54.703 54.000 -0.050 0.000 0.830 101 D CB -0.071 40.711 40.800 -0.030 0.000 0.959 101 D HN 0.050 nan 8.370 nan 0.000 0.452 102 L N 0.065 121.218 121.223 -0.117 0.000 2.042 102 L HA -0.138 4.205 4.340 0.005 0.000 0.210 102 L C 2.140 178.885 176.870 -0.210 0.000 1.076 102 L CA 1.205 55.941 54.840 -0.173 0.000 0.749 102 L CB -0.368 41.497 42.059 -0.324 0.000 0.893 102 L HN 0.064 nan 8.230 nan 0.000 0.432 103 V N -0.023 119.791 119.914 -0.167 0.000 2.453 103 V HA -0.135 3.988 4.120 0.005 0.000 0.247 103 V C 2.696 178.734 176.094 -0.093 0.000 1.048 103 V CA 1.543 63.783 62.300 -0.100 0.000 1.049 103 V CB -0.878 30.942 31.823 -0.005 0.000 0.672 103 V HN 0.620 nan 8.190 nan 0.000 0.457 104 G N -0.735 108.010 108.800 -0.093 0.000 2.422 104 G HA2 -0.197 3.765 3.960 0.005 0.000 0.218 104 G HA3 -0.197 3.765 3.960 0.005 0.000 0.218 104 G C 1.693 176.499 174.900 -0.157 0.000 1.140 104 G CA 1.428 46.472 45.100 -0.094 0.000 0.775 104 G HN 0.456 nan 8.290 nan 0.000 0.545 105 T N 1.171 115.586 114.554 -0.232 0.000 2.770 105 T HA 0.031 4.384 4.350 0.005 0.000 0.263 105 T C 2.427 176.810 174.700 -0.529 0.000 1.039 105 T CA 0.575 62.441 62.100 -0.390 0.000 1.142 105 T CB -0.188 68.396 68.868 -0.473 0.000 0.868 105 T HN 0.123 nan 8.240 nan 0.000 0.435 106 L N 0.750 121.676 121.223 -0.496 0.000 2.013 106 L HA -0.193 4.150 4.340 0.005 0.000 0.212 106 L C 2.731 179.466 176.870 -0.225 0.000 1.073 106 L CA 1.649 56.257 54.840 -0.388 0.000 0.753 106 L CB -0.538 41.412 42.059 -0.182 0.000 0.890 106 L HN 0.348 nan 8.230 nan 0.000 0.432 107 E N -0.065 120.050 120.200 -0.142 0.000 2.070 107 E HA -0.305 4.048 4.350 0.005 0.000 0.197 107 E C 2.199 178.738 176.600 -0.100 0.000 1.004 107 E CA 1.650 58.001 56.400 -0.081 0.000 0.805 107 E CB -0.217 29.454 29.700 -0.047 0.000 0.744 107 E HN 0.427 nan 8.360 nan 0.000 0.451 108 L N 0.559 121.696 121.223 -0.143 0.000 2.046 108 L HA -0.182 4.161 4.340 0.005 0.000 0.208 108 L C 2.142 178.929 176.870 -0.139 0.000 1.077 108 L CA 1.126 55.895 54.840 -0.119 0.000 0.747 108 L CB -0.053 41.926 42.059 -0.133 0.000 0.896 108 L HN 0.156 nan 8.230 nan 0.000 0.432 109 L N -0.310 120.751 121.223 -0.270 0.000 2.056 109 L HA -0.204 4.139 4.340 0.005 0.000 0.207 109 L C 2.863 179.494 176.870 -0.398 0.000 1.078 109 L CA 1.354 55.962 54.840 -0.387 0.000 0.749 109 L CB -0.604 41.098 42.059 -0.595 0.000 0.901 109 L HN 0.327 nan 8.230 nan 0.000 0.433 110 R N 0.375 120.731 120.500 -0.239 0.000 2.094 110 R HA -0.220 4.123 4.340 0.005 0.000 0.239 110 R C 1.789 178.116 176.300 0.044 0.000 1.137 110 R CA 2.310 58.368 56.100 -0.071 0.000 0.943 110 R CB -0.232 30.065 30.300 -0.006 0.000 0.850 110 R HN 0.339 nan 8.270 nan 0.000 0.433 111 D N 0.087 120.503 120.400 0.027 0.000 2.149 111 D HA -0.108 4.534 4.640 0.005 0.000 0.201 111 D C 1.758 178.132 176.300 0.123 0.000 0.972 111 D CA 1.073 55.111 54.000 0.064 0.000 0.835 111 D CB -0.159 40.660 40.800 0.032 0.000 0.966 111 D HN 0.439 nan 8.370 nan 0.000 0.476 112 E N -0.354 119.945 120.200 0.164 0.000 2.150 112 E HA -0.162 4.191 4.350 0.005 0.000 0.193 112 E C 1.795 178.729 176.600 0.558 0.000 0.985 112 E CA 0.561 57.155 56.400 0.323 0.000 0.814 112 E CB -0.035 29.859 29.700 0.324 0.000 0.752 112 E HN 0.327 nan 8.360 nan 0.000 0.466 113 Y N 1.216 121.676 120.300 0.268 0.000 2.200 113 Y HA -0.160 4.393 4.550 0.004 0.000 0.290 113 Y C 2.374 178.325 175.900 0.085 0.000 1.137 113 Y CA 0.955 59.219 58.100 0.273 0.000 1.163 113 Y CB -0.511 38.096 38.460 0.246 0.000 0.988 113 Y HN -0.077 nan 8.280 nan 0.000 0.518 114 K N 0.909 121.438 120.400 0.215 0.000 2.057 114 K HA -0.189 4.134 4.320 0.005 0.000 0.207 114 K C 1.862 178.460 176.600 -0.004 0.000 1.049 114 K CA 1.686 58.023 56.287 0.083 0.000 0.931 114 K CB -0.512 32.030 32.500 0.070 0.000 0.714 114 K HN 0.388 nan 8.250 nan 0.000 0.440 115 Q N -0.730 119.070 119.800 -0.001 0.000 2.077 115 Q HA -0.126 4.217 4.340 0.005 0.000 0.206 115 Q C 2.130 177.941 176.000 -0.314 0.000 0.989 115 Q CA 1.731 57.479 55.803 -0.091 0.000 0.853 115 Q CB -0.529 28.201 28.738 -0.014 0.000 0.907 115 Q HN 0.574 nan 8.270 nan 0.000 0.418 116 G N 0.728 109.167 108.800 -0.601 0.000 2.422 116 G HA2 -0.218 3.745 3.960 0.005 0.000 0.218 116 G HA3 -0.218 3.745 3.960 0.005 0.000 0.218 116 G C 1.400 175.962 174.900 -0.564 0.000 1.146 116 G CA 0.600 44.923 45.100 -1.295 0.000 0.769 116 G HN 0.214 nan 8.290 nan 0.000 0.547 117 I N 0.480 120.886 120.570 -0.272 0.000 2.202 117 I HA -0.129 4.044 4.170 0.005 0.000 0.242 117 I C 2.655 178.686 176.117 -0.143 0.000 1.091 117 I CA 1.603 62.808 61.300 -0.158 0.000 1.368 117 I CB -0.179 37.779 38.000 -0.070 0.000 1.058 117 I HN 0.328 nan 8.210 nan 0.000 0.410 118 E N 1.293 121.414 120.200 -0.132 0.000 2.058 118 E HA -0.298 4.055 4.350 0.005 0.000 0.194 118 E C 2.206 178.735 176.600 -0.119 0.000 0.997 118 E CA 1.622 57.960 56.400 -0.104 0.000 0.801 118 E CB -0.224 29.426 29.700 -0.083 0.000 0.746 118 E HN 0.371 nan 8.360 nan 0.000 0.450 119 L N 0.502 121.622 121.223 -0.172 0.000 2.079 119 L HA -0.129 4.214 4.340 0.005 0.000 0.210 119 L C 2.448 179.243 176.870 -0.125 0.000 1.081 119 L CA 2.586 57.333 54.840 -0.156 0.000 0.752 119 L CB -0.999 40.921 42.059 -0.232 0.000 0.896 119 L HN 0.239 nan 8.230 nan 0.000 0.433 120 T N -1.816 112.650 114.554 -0.148 0.000 3.014 120 T HA -0.105 4.248 4.350 0.005 0.000 0.263 120 T C 1.546 176.200 174.700 -0.077 0.000 1.078 120 T CA 1.022 63.059 62.100 -0.105 0.000 1.135 120 T CB -0.294 68.502 68.868 -0.121 0.000 0.895 120 T HN 0.618 nan 8.240 nan 0.000 0.480 121 D N 0.995 121.347 120.400 -0.080 0.000 2.106 121 D HA -0.108 4.535 4.640 0.005 0.000 0.191 121 D C 2.152 178.422 176.300 -0.050 0.000 0.997 121 D CA 1.551 55.515 54.000 -0.060 0.000 0.834 121 D CB -0.067 40.697 40.800 -0.060 0.000 0.956 121 D HN 0.344 nan 8.370 nan 0.000 0.448 122 K N -0.368 120.000 120.400 -0.053 0.000 2.148 122 K HA -0.053 4.270 4.320 0.005 0.000 0.204 122 K C 1.873 178.452 176.600 -0.036 0.000 1.050 122 K CA 0.942 57.204 56.287 -0.041 0.000 0.942 122 K CB 0.076 32.551 32.500 -0.042 0.000 0.724 122 K HN 0.279 nan 8.250 nan 0.000 0.446 123 E N -0.515 119.662 120.200 -0.039 0.000 2.435 123 E HA -0.010 4.342 4.350 0.005 0.000 0.195 123 E C 1.025 177.608 176.600 -0.027 0.000 1.029 123 E CA 0.676 57.058 56.400 -0.030 0.000 0.865 123 E CB 0.551 30.234 29.700 -0.028 0.000 0.833 123 E HN 0.480 nan 8.360 nan 0.000 0.510 124 G N 2.697 111.478 108.800 -0.032 0.000 2.136 124 G HA2 -0.246 3.717 3.960 0.005 0.000 0.242 124 G HA3 -0.246 3.717 3.960 0.005 0.000 0.242 124 G C -0.047 174.836 174.900 -0.029 0.000 0.989 124 G CA 0.312 45.395 45.100 -0.029 0.000 0.682 124 G HN 0.250 nan 8.290 nan 0.000 0.522 125 D N 0.854 121.234 120.400 -0.032 0.000 2.435 125 D HA 0.301 4.943 4.640 0.005 0.000 0.230 125 D C 1.291 177.567 176.300 -0.040 0.000 1.215 125 D CA -0.318 53.663 54.000 -0.032 0.000 0.947 125 D CB 0.159 40.942 40.800 -0.028 0.000 1.048 125 D HN 0.273 nan 8.370 nan 0.000 0.512 126 D N 2.627 123.004 120.400 -0.037 0.000 2.097 126 D HA -0.129 4.514 4.640 0.005 0.000 0.197 126 D C 2.086 178.355 176.300 -0.051 0.000 0.984 126 D CA 0.787 54.762 54.000 -0.043 0.000 0.826 126 D CB 0.274 41.053 40.800 -0.035 0.000 0.973 126 D HN 0.277 nan 8.370 nan 0.000 0.460 127 V N 1.485 121.371 119.914 -0.046 0.000 2.255 127 V HA -0.256 3.867 4.120 0.005 0.000 0.247 127 V C 2.605 178.656 176.094 -0.072 0.000 1.051 127 V CA 2.124 64.392 62.300 -0.053 0.000 1.018 127 V CB -1.013 30.786 31.823 -0.039 0.000 0.641 127 V HN 0.215 nan 8.190 nan 0.000 0.445 128 T N 0.117 114.635 114.554 -0.060 0.000 2.788 128 T HA -0.213 4.140 4.350 0.005 0.000 0.268 128 T C 1.927 176.568 174.700 -0.098 0.000 1.044 128 T CA 1.595 63.655 62.100 -0.065 0.000 1.139 128 T CB -0.514 68.336 68.868 -0.029 0.000 0.867 128 T HN 0.535 nan 8.240 nan 0.000 0.454 129 N N 1.336 119.981 118.700 -0.090 0.000 2.069 129 N HA -0.182 4.561 4.740 0.005 0.000 0.191 129 N C 1.732 177.171 175.510 -0.119 0.000 1.031 129 N CA 1.943 54.933 53.050 -0.101 0.000 0.852 129 N CB -0.258 38.181 38.487 -0.080 0.000 1.018 129 N HN 0.446 nan 8.380 nan 0.000 0.423 130 D N 0.199 120.530 120.400 -0.116 0.000 2.117 130 D HA -0.126 4.517 4.640 0.005 0.000 0.198 130 D C 2.371 178.545 176.300 -0.211 0.000 0.982 130 D CA 0.943 54.866 54.000 -0.129 0.000 0.828 130 D CB -0.120 40.621 40.800 -0.100 0.000 0.967 130 D HN 0.240 nan 8.370 nan 0.000 0.464 131 M N -0.401 119.044 119.600 -0.260 0.000 2.106 131 M HA -0.169 4.314 4.480 0.005 0.000 0.259 131 M C 1.287 177.135 176.300 -0.752 0.000 1.068 131 M CA 1.191 56.205 55.300 -0.476 0.000 1.100 131 M CB 0.022 32.417 32.600 -0.342 0.000 1.351 131 M HN 0.166 nan 8.290 nan 0.000 0.404 132 L N 0.075 121.041 121.223 -0.429 0.000 2.209 132 L HA -0.005 4.337 4.340 0.005 0.000 0.207 132 L C 2.070 178.848 176.870 -0.155 0.000 1.094 132 L CA 1.368 56.007 54.840 -0.336 0.000 0.790 132 L CB -0.734 41.201 42.059 -0.205 0.000 0.932 132 L HN 0.321 nan 8.230 nan 0.000 0.447 133 I N -0.709 119.779 120.570 -0.137 0.000 2.226 133 I HA -0.309 3.864 4.170 0.005 0.000 0.245 133 I C 2.520 178.618 176.117 -0.032 0.000 1.100 133 I CA 1.215 62.486 61.300 -0.048 0.000 1.374 133 I CB -0.411 37.555 38.000 -0.057 0.000 1.057 133 I HN 0.212 nan 8.210 nan 0.000 0.413 134 A N 0.699 123.434 122.820 -0.142 0.000 1.898 134 A HA -0.162 4.161 4.320 0.005 0.000 0.216 134 A C 2.198 179.847 177.584 0.108 0.000 1.181 134 A CA 1.313 53.304 52.037 -0.076 0.000 0.620 134 A CB -1.028 17.875 19.000 -0.161 0.000 0.819 134 A HN 0.406 nan 8.150 nan 0.000 0.442 135 F N -0.138 119.877 119.950 0.108 0.000 2.234 135 F HA -0.140 4.389 4.527 0.003 0.000 0.299 135 F C 2.358 178.314 175.800 0.260 0.000 1.087 135 F CA 1.274 59.388 58.000 0.190 0.000 1.340 135 F CB -0.042 39.154 39.000 0.328 0.000 1.031 135 F HN 0.204 nan 8.300 nan 0.000 0.500 136 K N 1.197 121.856 120.400 0.432 0.000 2.148 136 K HA -0.103 4.220 4.320 0.005 0.000 0.204 136 K C 2.197 178.929 176.600 0.219 0.000 1.050 136 K CA 0.967 57.452 56.287 0.330 0.000 0.942 136 K CB -0.191 32.472 32.500 0.271 0.000 0.724 136 K HN 0.150 nan 8.250 nan 0.000 0.446 137 A N 0.542 123.465 122.820 0.172 0.000 1.883 137 A HA -0.207 4.116 4.320 0.005 0.000 0.217 137 A C 2.203 179.866 177.584 0.130 0.000 1.186 137 A CA 2.261 54.371 52.037 0.120 0.000 0.624 137 A CB -1.067 17.981 19.000 0.080 0.000 0.822 137 A HN 0.457 nan 8.150 nan 0.000 0.444 138 S N -0.636 115.162 115.700 0.164 0.000 2.368 138 S HA -0.089 4.384 4.470 0.005 0.000 0.224 138 S C 1.931 176.648 174.600 0.195 0.000 1.029 138 S CA 1.307 59.576 58.200 0.115 0.000 0.988 138 S CB -0.528 62.751 63.200 0.130 0.000 0.838 138 S HN 0.461 nan 8.310 nan 0.000 0.462 139 I N 1.496 122.261 120.570 0.325 0.000 2.226 139 I HA -0.154 4.019 4.170 0.005 0.000 0.245 139 I C 2.157 178.450 176.117 0.293 0.000 1.100 139 I CA 1.448 62.986 61.300 0.397 0.000 1.374 139 I CB -0.396 37.779 38.000 0.292 0.000 1.057 139 I HN 0.260 nan 8.210 nan 0.000 0.413 140 D N 0.740 121.268 120.400 0.213 0.000 2.144 140 D HA -0.200 4.442 4.640 0.005 0.000 0.199 140 D C 2.098 178.536 176.300 0.229 0.000 0.984 140 D CA 1.169 55.281 54.000 0.188 0.000 0.834 140 D CB -0.127 40.755 40.800 0.138 0.000 0.955 140 D HN 0.224 nan 8.370 nan 0.000 0.465 141 K N -0.253 120.261 120.400 0.190 0.000 2.026 141 K HA -0.146 4.177 4.320 0.005 0.000 0.208 141 K C 2.072 178.800 176.600 0.213 0.000 1.048 141 K CA 1.031 57.457 56.287 0.232 0.000 0.929 141 K CB 0.046 32.589 32.500 0.072 0.000 0.713 141 K HN 0.233 nan 8.250 nan 0.000 0.439 142 H N 0.225 119.460 119.070 0.274 0.000 2.421 142 H HA -0.095 4.464 4.556 0.004 0.000 0.298 142 H C 2.152 177.680 175.328 0.335 0.000 1.087 142 H CA 1.428 57.660 56.048 0.306 0.000 1.330 142 H CB -0.085 29.933 29.762 0.428 0.000 1.388 142 H HN 0.248 nan 8.280 nan 0.000 0.526 143 I N -0.332 120.467 120.570 0.382 0.000 2.193 143 I HA -0.261 3.912 4.170 0.005 0.000 0.240 143 I C 2.687 178.979 176.117 0.293 0.000 1.084 143 I CA 1.048 62.530 61.300 0.302 0.000 1.365 143 I CB -0.336 37.796 38.000 0.220 0.000 1.064 143 I HN 0.262 nan 8.210 nan 0.000 0.410 144 W N 1.987 123.363 121.300 0.127 0.000 2.318 144 W HA -0.280 4.382 4.660 0.003 0.000 0.313 144 W C 2.278 178.849 176.519 0.086 0.000 1.221 144 W CA 1.694 59.093 57.345 0.088 0.000 1.266 144 W CB -0.510 28.981 29.460 0.052 0.000 1.150 144 W HN 0.016 nan 8.180 nan 0.000 0.496 145 M N -0.915 118.398 119.600 -0.478 0.000 2.132 145 M HA -0.134 4.349 4.480 0.005 0.000 0.263 145 M C 2.181 178.207 176.300 -0.456 0.000 1.065 145 M CA 1.803 56.589 55.300 -0.857 0.000 1.122 145 M CB -0.900 31.225 32.600 -0.792 0.000 1.365 145 M HN -0.015 nan 8.290 nan 0.000 0.411 146 F N 0.416 120.314 119.950 -0.085 0.000 2.206 146 F HA -0.103 4.426 4.527 0.004 0.000 0.298 146 F C 2.483 178.331 175.800 0.080 0.000 1.090 146 F CA 0.958 58.955 58.000 -0.005 0.000 1.323 146 F CB -0.233 38.757 39.000 -0.017 0.000 1.028 146 F HN -0.027 nan 8.300 nan 0.000 0.492 147 K N 0.329 120.866 120.400 0.228 0.000 2.097 147 K HA -0.107 4.216 4.320 0.005 0.000 0.206 147 K C 2.299 178.978 176.600 0.132 0.000 1.049 147 K CA 1.138 57.532 56.287 0.178 0.000 0.933 147 K CB -0.648 31.951 32.500 0.165 0.000 0.717 147 K HN 0.245 nan 8.250 nan 0.000 0.442 148 A N 1.160 124.012 122.820 0.054 0.000 1.908 148 A HA -0.191 4.132 4.320 0.005 0.000 0.218 148 A C 2.026 179.638 177.584 0.046 0.000 1.181 148 A CA 1.310 53.359 52.037 0.020 0.000 0.627 148 A CB -0.781 18.149 19.000 -0.116 0.000 0.818 148 A HN 0.372 nan 8.150 nan 0.000 0.445 149 F N 0.526 120.431 119.950 -0.074 0.000 2.161 149 F HA -0.096 4.434 4.527 0.005 0.000 0.300 149 F C 1.418 177.232 175.800 0.022 0.000 1.089 149 F CA 1.552 59.533 58.000 -0.032 0.000 1.282 149 F CB -0.115 38.872 39.000 -0.022 0.000 1.010 149 F HN 0.114 nan 8.300 nan 0.000 0.485 150 L N 0.419 121.754 121.223 0.186 0.000 2.645 150 L HA 0.223 4.566 4.340 0.005 0.000 0.235 150 L C 1.548 178.428 176.870 0.018 0.000 1.150 150 L CA 0.502 55.397 54.840 0.092 0.000 0.911 150 L CB -1.094 41.075 42.059 0.184 0.000 1.077 150 L HN 0.430 nan 8.230 nan 0.000 0.438 151 G N 0.531 109.326 108.800 -0.007 0.000 2.176 151 G HA2 -0.278 3.685 3.960 0.005 0.000 0.252 151 G HA3 -0.278 3.685 3.960 0.005 0.000 0.252 151 G C 0.136 175.057 174.900 0.035 0.000 1.024 151 G CA 0.238 45.339 45.100 0.001 0.000 0.755 151 G HN 0.440 nan 8.290 nan 0.000 0.507 152 K N -0.592 119.845 120.400 0.062 0.000 2.443 152 K HA 0.779 5.102 4.320 0.005 0.000 0.251 152 K C 0.437 177.099 176.600 0.103 0.000 0.972 152 K CA -0.404 55.928 56.287 0.075 0.000 0.833 152 K CB 2.056 34.602 32.500 0.078 0.000 1.317 152 K HN 0.494 nan 8.250 nan 0.000 0.441 153 A N 1.570 124.449 122.820 0.099 0.000 2.346 153 A HA 0.260 4.583 4.320 0.005 0.000 0.252 153 A C -1.770 175.901 177.584 0.144 0.000 1.089 153 A CA -0.952 51.158 52.037 0.122 0.000 0.797 153 A CB -0.339 18.713 19.000 0.086 0.000 1.047 153 A HN 0.480 nan 8.150 nan 0.000 0.494 154 P HA -0.049 nan 4.420 nan 0.000 0.218 154 P C 0.673 178.050 177.300 0.129 0.000 1.149 154 P CA 1.169 64.385 63.100 0.194 0.000 0.817 154 P CB 0.089 31.919 31.700 0.217 0.000 0.785 155 L N -2.425 118.855 121.223 0.094 0.000 2.858 155 L HA 0.209 4.552 4.340 0.005 0.000 0.251 155 L C 1.152 178.055 176.870 0.055 0.000 1.149 155 L CA -0.174 54.708 54.840 0.069 0.000 0.955 155 L CB 0.067 42.158 42.059 0.054 0.000 1.289 155 L HN -0.051 nan 8.230 nan 0.000 0.542 156 E N 0.000 120.236 120.200 0.059 0.000 2.725 156 E HA 0.000 4.353 4.350 0.005 0.000 0.291 156 E CA 0.000 56.429 56.400 0.048 0.000 0.976 156 E CB 0.000 29.729 29.700 0.049 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440