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 2a8c_1_F DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMKE ENSTYFKELA DHQTPHYLWI GCSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV YDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSILDEEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.041 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 D N 0.710 121.127 120.400 0.028 0.000 2.084 2 D HA -0.040 4.600 4.640 -0.000 0.000 0.196 2 D C 1.327 177.645 176.300 0.031 0.000 0.985 2 D CA 2.185 56.201 54.000 0.027 0.000 0.826 2 D CB 0.131 40.941 40.800 0.017 0.000 0.978 2 D HN 0.456 nan 8.370 nan 0.000 0.456 3 K N -0.092 120.320 120.400 0.021 0.000 2.097 3 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 3 K C 2.128 178.737 176.600 0.014 0.000 1.049 3 K CA 0.612 56.906 56.287 0.012 0.000 0.933 3 K CB 0.099 32.599 32.500 -0.002 0.000 0.717 3 K HN 0.240 nan 8.250 nan 0.000 0.442 4 I N 1.678 122.266 120.570 0.030 0.000 2.252 4 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 4 I C 2.061 178.259 176.117 0.134 0.000 1.102 4 I CA 1.444 62.771 61.300 0.044 0.000 1.385 4 I CB -0.745 37.304 38.000 0.081 0.000 1.064 4 I HN 0.152 nan 8.210 nan 0.000 0.414 5 K N 0.312 120.801 120.400 0.148 0.000 2.026 5 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 5 K C 2.127 178.819 176.600 0.154 0.000 1.048 5 K CA 1.559 57.954 56.287 0.179 0.000 0.929 5 K CB -0.165 32.392 32.500 0.096 0.000 0.713 5 K HN 0.114 nan 8.250 nan 0.000 0.439 6 Q N 1.391 121.245 119.800 0.089 0.000 2.096 6 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 6 Q C 1.868 177.910 176.000 0.071 0.000 0.982 6 Q CA 1.417 57.262 55.803 0.069 0.000 0.850 6 Q CB -0.307 28.454 28.738 0.038 0.000 0.901 6 Q HN 0.354 nan 8.270 nan 0.000 0.422 7 L N -0.961 120.283 121.223 0.034 0.000 1.994 7 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 7 L C 1.882 178.756 176.870 0.007 0.000 1.071 7 L CA 1.347 56.169 54.840 -0.031 0.000 0.745 7 L CB -0.315 41.662 42.059 -0.136 0.000 0.892 7 L HN 0.259 nan 8.230 nan 0.000 0.431 8 F N 0.085 120.069 119.950 0.056 0.000 2.161 8 F HA -0.243 4.284 4.527 -0.000 0.000 0.300 8 F C 2.546 178.415 175.800 0.115 0.000 1.089 8 F CA 1.288 59.336 58.000 0.079 0.000 1.282 8 F CB -0.974 38.054 39.000 0.046 0.000 1.010 8 F HN 0.187 nan 8.300 nan 0.000 0.485 9 A N 0.370 123.355 122.820 0.274 0.000 1.865 9 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 9 A C 2.173 179.892 177.584 0.226 0.000 1.191 9 A CA 2.019 54.183 52.037 0.213 0.000 0.623 9 A CB -0.865 18.217 19.000 0.137 0.000 0.826 9 A HN 0.373 nan 8.150 nan 0.000 0.444 10 N N 0.520 119.320 118.700 0.167 0.000 2.104 10 N HA -0.182 4.557 4.740 -0.000 0.000 0.190 10 N C 1.683 177.330 175.510 0.228 0.000 1.024 10 N CA 1.387 54.530 53.050 0.155 0.000 0.853 10 N CB -0.824 37.711 38.487 0.081 0.000 1.008 10 N HN 0.709 nan 8.380 nan 0.000 0.424 11 N N 0.173 119.015 118.700 0.237 0.000 2.069 11 N HA -0.220 4.519 4.740 -0.000 0.000 0.191 11 N C 1.751 177.484 175.510 0.372 0.000 1.031 11 N CA 0.999 54.244 53.050 0.325 0.000 0.852 11 N CB -0.245 38.401 38.487 0.265 0.000 1.018 11 N HN 0.225 nan 8.380 nan 0.000 0.423 12 Y N 1.887 122.316 120.300 0.215 0.000 2.128 12 Y HA -0.163 4.387 4.550 -0.000 0.000 0.284 12 Y C 2.840 178.808 175.900 0.112 0.000 1.154 12 Y CA 1.943 60.131 58.100 0.148 0.000 1.149 12 Y CB -0.596 37.934 38.460 0.117 0.000 0.976 12 Y HN 0.062 nan 8.280 nan 0.000 0.505 13 S N -0.288 115.536 115.700 0.206 0.000 2.359 13 S HA -0.291 4.179 4.470 -0.000 0.000 0.223 13 S C 1.583 176.210 174.600 0.045 0.000 1.039 13 S CA 1.624 59.887 58.200 0.105 0.000 1.042 13 S CB -1.113 62.178 63.200 0.153 0.000 0.915 13 S HN 0.771 nan 8.310 nan 0.000 0.439 14 W N 2.538 123.837 121.300 -0.002 0.000 2.332 14 W HA -0.167 4.493 4.660 -0.000 0.000 0.321 14 W C 2.543 179.059 176.519 -0.005 0.000 1.219 14 W CA 1.527 58.865 57.345 -0.011 0.000 1.277 14 W CB -1.059 28.401 29.460 -0.000 0.000 1.161 14 W HN 0.246 nan 8.180 nan 0.000 0.476 15 A N 0.046 122.631 122.820 -0.392 0.000 1.917 15 A HA -0.341 3.979 4.320 -0.000 0.000 0.219 15 A C 2.035 179.320 177.584 -0.498 0.000 1.182 15 A CA 2.380 54.030 52.037 -0.645 0.000 0.633 15 A CB -1.185 17.690 19.000 -0.209 0.000 0.819 15 A HN 0.632 nan 8.150 nan 0.000 0.448 16 Q N -1.069 118.470 119.800 -0.435 0.000 2.187 16 Q HA -0.065 4.275 4.340 -0.000 0.000 0.199 16 Q C 2.261 178.102 176.000 -0.266 0.000 0.957 16 Q CA 0.953 56.533 55.803 -0.372 0.000 0.857 16 Q CB -0.086 28.358 28.738 -0.490 0.000 0.929 16 Q HN 0.674 nan 8.270 nan 0.000 0.453 17 R N -0.312 120.031 120.500 -0.261 0.000 2.091 17 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 17 R C 1.932 178.113 176.300 -0.199 0.000 1.136 17 R CA 1.683 57.675 56.100 -0.181 0.000 0.959 17 R CB -0.023 30.197 30.300 -0.133 0.000 0.856 17 R HN 0.321 nan 8.270 nan 0.000 0.437 18 M N 0.772 120.180 119.600 -0.319 0.000 2.117 18 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 18 M C 2.193 178.426 176.300 -0.112 0.000 1.065 18 M CA 1.556 56.710 55.300 -0.243 0.000 1.114 18 M CB -1.024 31.370 32.600 -0.342 0.000 1.361 18 M HN 0.130 nan 8.290 nan 0.000 0.408 19 K N 0.867 121.191 120.400 -0.127 0.000 2.020 19 K HA -0.217 4.102 4.320 -0.000 0.000 0.212 19 K C 1.783 178.345 176.600 -0.064 0.000 1.050 19 K CA 2.011 58.249 56.287 -0.081 0.000 0.929 19 K CB 0.001 32.428 32.500 -0.123 0.000 0.714 19 K HN 0.413 nan 8.250 nan 0.000 0.443 20 E N 0.304 120.456 120.200 -0.080 0.000 2.028 20 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 20 E C 1.856 178.430 176.600 -0.043 0.000 0.988 20 E CA 1.188 57.555 56.400 -0.056 0.000 0.799 20 E CB -0.043 29.622 29.700 -0.058 0.000 0.755 20 E HN 0.271 nan 8.360 nan 0.000 0.447 21 E N 0.651 120.820 120.200 -0.053 0.000 2.492 21 E HA -0.175 4.174 4.350 -0.000 0.000 0.204 21 E C 0.177 176.762 176.600 -0.025 0.000 1.073 21 E CA 0.400 56.776 56.400 -0.040 0.000 0.887 21 E CB -0.424 29.245 29.700 -0.052 0.000 0.813 21 E HN 0.178 nan 8.360 nan 0.000 0.562 22 N N -0.579 118.109 118.700 -0.020 0.000 2.681 22 N HA -0.242 4.498 4.740 -0.000 0.000 0.250 22 N C -0.758 174.757 175.510 0.008 0.000 1.133 22 N CA 0.874 53.923 53.050 -0.002 0.000 0.732 22 N CB -1.173 37.312 38.487 -0.002 0.000 1.107 22 N HN 0.140 nan 8.380 nan 0.000 0.559 23 S N -0.929 114.769 115.700 -0.002 0.000 2.573 23 S HA 0.035 4.505 4.470 -0.000 0.000 0.297 23 S C 1.441 176.062 174.600 0.035 0.000 1.280 23 S CA 0.760 58.960 58.200 -0.001 0.000 1.061 23 S CB 0.353 63.523 63.200 -0.051 0.000 0.812 23 S HN 0.405 nan 8.310 nan 0.000 0.500 24 T N 3.489 118.065 114.554 0.037 0.000 3.163 24 T HA 0.083 4.433 4.350 -0.000 0.000 0.252 24 T C 1.147 175.873 174.700 0.042 0.000 1.056 24 T CA -0.044 62.083 62.100 0.046 0.000 0.947 24 T CB -0.360 68.528 68.868 0.034 0.000 1.016 24 T HN 0.733 nan 8.240 nan 0.000 0.554 25 Y N 2.307 122.514 120.300 -0.155 0.000 2.053 25 Y HA -0.155 4.395 4.550 -0.000 0.000 0.277 25 Y C 1.510 177.289 175.900 -0.202 0.000 1.159 25 Y CA 1.029 58.980 58.100 -0.249 0.000 1.125 25 Y CB -0.807 37.361 38.460 -0.486 0.000 0.969 25 Y HN 0.314 nan 8.280 nan 0.000 0.492 26 F N 0.391 120.309 119.950 -0.054 0.000 2.216 26 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 26 F C 2.586 178.310 175.800 -0.127 0.000 1.085 26 F CA 1.706 59.615 58.000 -0.153 0.000 1.326 26 F CB -0.413 38.575 39.000 -0.019 0.000 1.027 26 F HN 0.019 nan 8.300 nan 0.000 0.497 27 K N 0.840 121.282 120.400 0.070 0.000 2.062 27 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 27 K C 1.812 178.375 176.600 -0.061 0.000 1.051 27 K CA 1.378 57.674 56.287 0.015 0.000 0.941 27 K CB -0.067 32.447 32.500 0.023 0.000 0.719 27 K HN 0.259 nan 8.250 nan 0.000 0.440 28 E N 1.075 121.229 120.200 -0.077 0.000 2.038 28 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 28 E C 2.091 178.586 176.600 -0.176 0.000 1.000 28 E CA 1.240 57.578 56.400 -0.103 0.000 0.803 28 E CB -0.161 29.542 29.700 0.005 0.000 0.750 28 E HN 0.269 nan 8.360 nan 0.000 0.448 29 L N 0.656 121.779 121.223 -0.167 0.000 2.013 29 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 29 L C 2.390 179.217 176.870 -0.072 0.000 1.073 29 L CA 1.411 56.183 54.840 -0.114 0.000 0.753 29 L CB -0.319 41.592 42.059 -0.246 0.000 0.890 29 L HN 0.168 nan 8.230 nan 0.000 0.432 30 A N -0.794 121.978 122.820 -0.079 0.000 2.070 30 A HA -0.219 4.100 4.320 -0.000 0.000 0.220 30 A C 1.749 179.266 177.584 -0.112 0.000 1.159 30 A CA 1.766 53.769 52.037 -0.057 0.000 0.656 30 A CB -0.449 18.534 19.000 -0.028 0.000 0.800 30 A HN 0.526 nan 8.150 nan 0.000 0.453 31 D N -0.530 119.719 120.400 -0.252 0.000 2.194 31 D HA -0.047 4.593 4.640 -0.000 0.000 0.204 31 D C 0.052 176.152 176.300 -0.334 0.000 0.964 31 D CA 0.787 54.581 54.000 -0.343 0.000 0.846 31 D CB -0.262 40.231 40.800 -0.511 0.000 0.962 31 D HN 0.566 nan 8.370 nan 0.000 0.490 32 H N 1.770 120.857 119.070 0.028 0.000 2.508 32 H HA 0.223 4.779 4.556 -0.000 0.000 0.224 32 H C 1.286 176.628 175.328 0.023 0.000 1.723 32 H CA -0.150 55.925 56.048 0.045 0.000 1.251 32 H CB 0.560 30.365 29.762 0.071 0.000 1.627 32 H HN 0.082 nan 8.280 nan 0.000 0.543 33 Q N 0.645 120.480 119.800 0.058 0.000 2.046 33 Q HA -0.022 4.318 4.340 -0.000 0.000 0.200 33 Q C 0.353 176.359 176.000 0.009 0.000 0.975 33 Q CA 1.009 56.830 55.803 0.030 0.000 0.836 33 Q CB 0.130 28.869 28.738 0.002 0.000 0.896 33 Q HN 0.332 nan 8.270 nan 0.000 0.428 34 T N 3.652 118.180 114.554 -0.043 0.000 2.749 34 T HA 0.376 4.726 4.350 -0.000 0.000 0.287 34 T C -2.405 172.142 174.700 -0.254 0.000 0.970 34 T CA -1.352 60.656 62.100 -0.152 0.000 0.980 34 T CB 1.629 70.371 68.868 -0.210 0.000 0.924 34 T HN -0.035 nan 8.240 nan 0.000 0.456 35 P HA 0.304 nan 4.420 nan 0.000 0.272 35 P C -0.015 177.090 177.300 -0.324 0.000 1.230 35 P CA -0.322 62.715 63.100 -0.105 0.000 0.788 35 P CB 0.671 32.425 31.700 0.092 0.000 0.949 36 H N -1.285 117.768 119.070 -0.028 0.000 2.986 36 H HA 0.260 4.816 4.556 -0.000 0.000 0.267 36 H C -0.493 174.621 175.328 -0.357 0.000 1.072 36 H CA 0.220 56.100 56.048 -0.280 0.000 1.202 36 H CB 0.148 29.621 29.762 -0.482 0.000 1.535 36 H HN 0.367 nan 8.280 nan 0.000 0.522 37 Y N 0.604 121.071 120.300 0.278 0.000 2.406 37 Y HA 0.322 4.872 4.550 -0.000 0.000 0.340 37 Y C -0.963 175.126 175.900 0.315 0.000 0.975 37 Y CA -1.415 56.871 58.100 0.310 0.000 1.056 37 Y CB 1.840 40.499 38.460 0.332 0.000 1.210 37 Y HN -0.098 nan 8.280 nan 0.000 0.448 38 L N 4.645 126.131 121.223 0.438 0.000 2.265 38 L HA 0.407 4.747 4.340 -0.000 0.000 0.289 38 L C -1.264 175.826 176.870 0.366 0.000 1.033 38 L CA -0.872 54.212 54.840 0.407 0.000 0.814 38 L CB 0.371 42.616 42.059 0.310 0.000 1.203 38 L HN 0.769 nan 8.230 nan 0.000 0.423 39 W N 8.337 129.734 121.300 0.161 0.000 2.329 39 W HA 0.462 5.122 4.660 -0.000 0.000 0.312 39 W C -1.453 175.107 176.519 0.068 0.000 1.054 39 W CA -0.952 56.440 57.345 0.078 0.000 1.245 39 W CB 1.351 30.846 29.460 0.058 0.000 1.255 39 W HN 0.427 nan 8.180 nan 0.000 0.436 40 I N 7.140 127.646 120.570 -0.106 0.000 2.359 40 I HA 0.381 4.551 4.170 -0.000 0.000 0.284 40 I C 0.686 176.718 176.117 -0.143 0.000 1.018 40 I CA -0.229 61.073 61.300 0.004 0.000 1.173 40 I CB 0.886 38.904 38.000 0.031 0.000 1.326 40 I HN 0.437 nan 8.210 nan 0.000 0.462 41 G N 4.259 113.103 108.800 0.074 0.000 3.175 41 G HA2 0.455 4.415 3.960 -0.000 0.000 0.255 41 G HA3 0.455 4.415 3.960 -0.000 0.000 0.255 41 G C -1.354 173.610 174.900 0.107 0.000 1.352 41 G CA -0.450 44.732 45.100 0.137 0.000 1.037 41 G HN 0.563 nan 8.290 nan 0.000 0.556 42 C N -0.515 118.876 119.300 0.153 0.000 2.398 42 C HA 0.593 5.053 4.460 -0.000 0.000 0.364 42 C C 2.149 177.175 174.990 0.060 0.000 1.219 42 C CA -0.108 58.985 59.018 0.126 0.000 2.312 42 C CB 1.026 28.920 27.740 0.258 0.000 2.428 42 C HN 0.646 nan 8.230 nan 0.000 0.564 43 S N 2.041 117.757 115.700 0.027 0.000 2.474 43 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 43 S C 1.364 175.959 174.600 -0.008 0.000 0.997 43 S CA 1.253 59.443 58.200 -0.016 0.000 0.949 43 S CB -0.285 62.888 63.200 -0.045 0.000 0.766 43 S HN 0.826 nan 8.310 nan 0.000 0.517 44 D N 1.247 121.662 120.400 0.025 0.000 2.149 44 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 44 D C 0.898 177.149 176.300 -0.082 0.000 0.990 44 D CA 0.855 54.852 54.000 -0.004 0.000 0.839 44 D CB -0.405 40.430 40.800 0.059 0.000 0.948 44 D HN 0.310 nan 8.370 nan 0.000 0.460 45 S N 0.116 115.753 115.700 -0.106 0.000 3.405 45 S HA -0.237 4.233 4.470 -0.000 0.000 0.373 45 S C 1.202 175.750 174.600 -0.086 0.000 0.939 45 S CA 0.027 58.182 58.200 -0.075 0.000 1.295 45 S CB -0.460 62.710 63.200 -0.050 0.000 0.919 45 S HN 0.172 nan 8.310 nan 0.000 0.535 46 R N 0.743 121.167 120.500 -0.127 0.000 2.057 46 R HA 0.107 4.447 4.340 -0.000 0.000 0.229 46 R C 0.847 177.148 176.300 0.001 0.000 1.136 46 R CA 1.435 57.513 56.100 -0.035 0.000 0.952 46 R CB -0.405 29.896 30.300 0.003 0.000 0.848 46 R HN 0.453 nan 8.270 nan 0.000 0.430 47 V N 3.556 123.487 119.914 0.028 0.000 2.349 47 V HA 0.257 4.377 4.120 -0.000 0.000 0.284 47 V C -2.333 173.654 176.094 -0.178 0.000 1.014 47 V CA -2.119 60.088 62.300 -0.155 0.000 0.826 47 V CB 1.688 33.260 31.823 -0.419 0.000 1.009 47 V HN 0.037 nan 8.190 nan 0.000 0.431 48 P HA -0.034 nan 4.420 nan 0.000 0.263 48 P C 0.911 178.015 177.300 -0.326 0.000 1.168 48 P CA 0.480 63.453 63.100 -0.212 0.000 0.759 48 P CB 0.749 32.331 31.700 -0.197 0.000 0.782 49 A N 3.850 126.376 122.820 -0.489 0.000 1.978 49 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 49 A C 1.831 179.028 177.584 -0.645 0.000 1.170 49 A CA 1.728 53.199 52.037 -0.943 0.000 0.636 49 A CB -0.813 17.174 19.000 -1.689 0.000 0.810 49 A HN 0.541 nan 8.150 nan 0.000 0.448 50 E N -0.219 119.730 120.200 -0.418 0.000 2.072 50 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 50 E C 1.989 178.445 176.600 -0.241 0.000 0.985 50 E CA 1.593 57.826 56.400 -0.278 0.000 0.801 50 E CB -0.185 29.401 29.700 -0.189 0.000 0.750 50 E HN 0.719 nan 8.360 nan 0.000 0.452 51 K N 0.410 120.663 120.400 -0.245 0.000 2.062 51 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 51 K C 1.928 178.389 176.600 -0.232 0.000 1.051 51 K CA 0.718 56.876 56.287 -0.216 0.000 0.941 51 K CB -0.085 32.289 32.500 -0.210 0.000 0.719 51 K HN 0.044 nan 8.250 nan 0.000 0.440 52 L N 0.504 121.562 121.223 -0.275 0.000 2.046 52 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 52 L C 2.447 179.217 176.870 -0.167 0.000 1.077 52 L CA 1.906 56.602 54.840 -0.239 0.000 0.747 52 L CB -0.594 41.342 42.059 -0.204 0.000 0.896 52 L HN 0.473 nan 8.230 nan 0.000 0.432 53 T N -5.165 109.276 114.554 -0.189 0.000 3.022 53 T HA -0.013 4.337 4.350 -0.000 0.000 0.250 53 T C 1.053 175.668 174.700 -0.141 0.000 1.060 53 T CA 0.238 62.255 62.100 -0.138 0.000 1.013 53 T CB -0.334 68.437 68.868 -0.161 0.000 0.982 53 T HN 0.440 nan 8.240 nan 0.000 0.508 54 N N 0.568 119.177 118.700 -0.151 0.000 2.696 54 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 54 N C -0.514 174.940 175.510 -0.094 0.000 1.090 54 N CA -0.163 52.818 53.050 -0.116 0.000 0.716 54 N CB -1.238 37.189 38.487 -0.099 0.000 1.020 54 N HN 0.548 nan 8.380 nan 0.000 0.548 55 L N 0.802 121.957 121.223 -0.114 0.000 2.475 55 L HA 0.172 4.512 4.340 -0.000 0.000 0.253 55 L C 0.868 177.705 176.870 -0.055 0.000 1.198 55 L CA -0.076 54.711 54.840 -0.087 0.000 0.814 55 L CB 0.407 42.395 42.059 -0.118 0.000 1.134 55 L HN 0.181 nan 8.230 nan 0.000 0.478 56 E N 2.390 122.552 120.200 -0.063 0.000 2.338 56 E HA 0.153 4.503 4.350 -0.000 0.000 0.272 56 E C -2.181 174.403 176.600 -0.027 0.000 1.029 56 E CA -1.798 54.554 56.400 -0.080 0.000 0.872 56 E CB 0.296 29.820 29.700 -0.293 0.000 1.015 56 E HN 0.303 nan 8.360 nan 0.000 0.417 57 P HA -0.128 nan 4.420 nan 0.000 0.262 57 P C 0.631 178.000 177.300 0.115 0.000 1.182 57 P CA 0.842 63.998 63.100 0.095 0.000 0.761 57 P CB 0.659 32.422 31.700 0.104 0.000 0.795 58 G N 2.960 111.830 108.800 0.116 0.000 2.213 58 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.236 58 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.236 58 G C 0.967 175.970 174.900 0.172 0.000 0.991 58 G CA -0.106 45.084 45.100 0.151 0.000 0.629 58 G HN 0.491 nan 8.290 nan 0.000 0.517 59 E N -0.048 120.252 120.200 0.167 0.000 2.216 59 E HA 0.152 4.502 4.350 -0.000 0.000 0.192 59 E C 1.416 178.231 176.600 0.359 0.000 0.988 59 E CA 0.445 57.006 56.400 0.268 0.000 0.834 59 E CB 0.043 29.923 29.700 0.299 0.000 0.772 59 E HN 0.618 nan 8.360 nan 0.000 0.479 60 L N 0.899 122.281 121.223 0.264 0.000 2.307 60 L HA 0.256 4.595 4.340 -0.000 0.000 0.282 60 L C -0.281 176.790 176.870 0.334 0.000 1.051 60 L CA -0.709 54.306 54.840 0.293 0.000 0.804 60 L CB 0.741 42.869 42.059 0.116 0.000 1.197 60 L HN -0.126 nan 8.230 nan 0.000 0.431 61 F N 3.945 124.018 119.950 0.204 0.000 2.388 61 F HA 0.533 5.060 4.527 -0.000 0.000 0.358 61 F C -0.393 175.538 175.800 0.218 0.000 1.122 61 F CA -0.728 57.379 58.000 0.179 0.000 1.056 61 F CB 1.172 40.269 39.000 0.162 0.000 1.155 61 F HN -0.006 nan 8.300 nan 0.000 0.461 62 V N 5.583 125.426 119.914 -0.118 0.000 2.547 62 V HA 0.389 4.509 4.120 -0.000 0.000 0.299 62 V C -1.035 175.023 176.094 -0.060 0.000 1.040 62 V CA -0.761 61.532 62.300 -0.012 0.000 0.913 62 V CB 1.628 33.455 31.823 0.008 0.000 0.992 62 V HN 0.764 nan 8.190 nan 0.000 0.449 63 H N 3.805 122.869 119.070 -0.009 0.000 2.771 63 H HA 0.730 5.285 4.556 -0.000 0.000 0.361 63 H C -0.806 174.559 175.328 0.063 0.000 1.108 63 H CA -0.746 55.292 56.048 -0.016 0.000 1.201 63 H CB 1.462 31.219 29.762 -0.009 0.000 1.681 63 H HN 0.624 nan 8.280 nan 0.000 0.534 64 R N 3.602 123.715 120.500 -0.645 0.000 2.533 64 R HA 0.331 4.671 4.340 -0.000 0.000 0.288 64 R C -1.138 174.879 176.300 -0.470 0.000 1.039 64 R CA -0.992 54.859 56.100 -0.414 0.000 0.909 64 R CB 1.500 31.717 30.300 -0.140 0.000 1.195 64 R HN 0.891 nan 8.270 nan 0.000 0.438 65 N N -0.854 117.689 118.700 -0.261 0.000 2.697 65 N HA 0.303 5.043 4.740 -0.000 0.000 0.272 65 N C -1.029 174.507 175.510 0.043 0.000 1.381 65 N CA -0.898 52.095 53.050 -0.095 0.000 0.797 65 N CB 0.944 39.523 38.487 0.153 0.000 1.523 65 N HN 0.095 nan 8.380 nan 0.000 0.518 66 V N 0.329 120.278 119.914 0.057 0.000 2.450 66 V HA 0.416 4.536 4.120 -0.000 0.000 0.281 66 V C 1.039 177.322 176.094 0.315 0.000 1.019 66 V CA 0.685 63.075 62.300 0.150 0.000 1.062 66 V CB -0.604 31.262 31.823 0.071 0.000 0.979 66 V HN 1.177 nan 8.190 nan 0.000 0.477 67 A N 5.145 128.071 122.820 0.176 0.000 3.031 67 A HA -0.182 4.138 4.320 -0.000 0.000 0.244 67 A C 0.839 178.472 177.584 0.082 0.000 1.341 67 A CA 0.599 52.698 52.037 0.104 0.000 0.943 67 A CB -2.234 16.816 19.000 0.084 0.000 1.122 67 A HN 1.995 nan 8.150 nan 0.000 0.760 68 N N -1.515 117.252 118.700 0.111 0.000 2.669 68 N HA -0.234 4.506 4.740 -0.000 0.000 0.266 68 N C -0.281 175.259 175.510 0.049 0.000 1.024 68 N CA 1.606 54.699 53.050 0.072 0.000 0.766 68 N CB -1.449 37.052 38.487 0.023 0.000 0.898 68 N HN 0.926 nan 8.380 nan 0.000 0.548 69 Q N -0.110 119.749 119.800 0.099 0.000 2.226 69 Q HA 0.610 4.949 4.340 -0.000 0.000 0.256 69 Q C -0.211 175.780 176.000 -0.014 0.000 0.962 69 Q CA -0.882 54.906 55.803 -0.025 0.000 0.887 69 Q CB 2.301 30.919 28.738 -0.200 0.000 1.282 69 Q HN 0.248 nan 8.270 nan 0.000 0.449 70 V N 3.722 123.561 119.914 -0.125 0.000 2.320 70 V HA 0.301 4.421 4.120 -0.000 0.000 0.268 70 V C -0.265 175.662 176.094 -0.278 0.000 1.021 70 V CA -0.326 61.898 62.300 -0.128 0.000 0.813 70 V CB 0.506 32.272 31.823 -0.095 0.000 1.054 70 V HN 0.658 nan 8.190 nan 0.000 0.444 71 I N 3.481 123.830 120.570 -0.368 0.000 2.575 71 I HA 0.228 4.398 4.170 -0.000 0.000 0.285 71 I C 1.760 177.667 176.117 -0.350 0.000 1.085 71 I CA -0.446 60.510 61.300 -0.574 0.000 1.403 71 I CB 0.934 38.485 38.000 -0.747 0.000 1.409 71 I HN 0.601 nan 8.210 nan 0.000 0.557 72 H N 3.093 122.023 119.070 -0.233 0.000 2.353 72 H HA -0.131 4.425 4.556 -0.000 0.000 0.298 72 H C 1.542 176.798 175.328 -0.121 0.000 1.103 72 H CA 2.035 57.991 56.048 -0.154 0.000 1.293 72 H CB -0.438 29.256 29.762 -0.113 0.000 1.372 72 H HN 0.654 nan 8.280 nan 0.000 0.501 73 T N -1.333 113.229 114.554 0.015 0.000 3.269 73 T HA 0.116 4.466 4.350 -0.000 0.000 0.269 73 T C -0.007 174.720 174.700 0.045 0.000 0.993 73 T CA -0.499 61.617 62.100 0.028 0.000 0.909 73 T CB -0.078 68.831 68.868 0.069 0.000 1.115 73 T HN 0.004 nan 8.240 nan 0.000 0.543 74 D N 0.685 121.091 120.400 0.009 0.000 2.380 74 D HA 0.257 4.897 4.640 -0.000 0.000 0.230 74 D C 0.585 176.942 176.300 0.094 0.000 1.154 74 D CA -1.208 52.855 54.000 0.104 0.000 0.859 74 D CB 0.064 40.937 40.800 0.121 0.000 1.045 74 D HN 0.159 nan 8.370 nan 0.000 0.495 75 F N 3.613 123.590 119.950 0.045 0.000 2.161 75 F HA -0.229 4.298 4.527 -0.000 0.000 0.300 75 F C 2.113 177.914 175.800 0.002 0.000 1.089 75 F CA 1.208 59.219 58.000 0.019 0.000 1.282 75 F CB -0.017 38.997 39.000 0.023 0.000 1.010 75 F HN 0.437 nan 8.300 nan 0.000 0.485 76 N N 0.163 119.007 118.700 0.241 0.000 2.013 76 N HA -0.266 4.473 4.740 -0.000 0.000 0.195 76 N C 2.239 177.712 175.510 -0.062 0.000 1.051 76 N CA 1.976 55.102 53.050 0.126 0.000 0.851 76 N CB -1.133 37.444 38.487 0.149 0.000 1.044 76 N HN 0.441 nan 8.380 nan 0.000 0.422 77 C N 0.754 119.971 119.300 -0.139 0.000 2.429 77 C HA 0.095 4.554 4.460 -0.000 0.000 0.277 77 C C 2.970 177.825 174.990 -0.225 0.000 1.262 77 C CA 0.232 59.013 59.018 -0.395 0.000 1.733 77 C CB -1.421 26.209 27.740 -0.182 0.000 2.010 77 C HN 0.517 nan 8.230 nan 0.000 0.483 78 L N 0.367 121.496 121.223 -0.157 0.000 2.083 78 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 78 L C 2.851 179.624 176.870 -0.162 0.000 1.083 78 L CA 1.658 56.390 54.840 -0.180 0.000 0.752 78 L CB -0.571 41.336 42.059 -0.254 0.000 0.899 78 L HN 0.374 nan 8.230 nan 0.000 0.433 79 S N -0.616 115.004 115.700 -0.134 0.000 2.356 79 S HA -0.168 4.302 4.470 -0.000 0.000 0.223 79 S C 1.984 176.611 174.600 0.045 0.000 1.032 79 S CA 1.238 59.419 58.200 -0.031 0.000 1.005 79 S CB -0.154 63.099 63.200 0.088 0.000 0.867 79 S HN 0.168 nan 8.310 nan 0.000 0.449 80 V N 1.474 121.396 119.914 0.013 0.000 2.332 80 V HA -0.162 3.957 4.120 -0.000 0.000 0.248 80 V C 2.267 178.487 176.094 0.210 0.000 1.055 80 V CA 1.562 63.943 62.300 0.135 0.000 1.038 80 V CB -0.670 31.118 31.823 -0.059 0.000 0.651 80 V HN 0.329 nan 8.190 nan 0.000 0.450 81 V N -0.420 119.524 119.914 0.050 0.000 2.307 81 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 81 V C 2.483 178.586 176.094 0.014 0.000 1.045 81 V CA 2.150 64.466 62.300 0.027 0.000 1.024 81 V CB -0.696 31.091 31.823 -0.059 0.000 0.651 81 V HN 0.544 nan 8.190 nan 0.000 0.449 82 Q N -0.706 119.092 119.800 -0.004 0.000 2.170 82 Q HA -0.251 4.088 4.340 -0.000 0.000 0.203 82 Q C 2.149 178.177 176.000 0.046 0.000 0.976 82 Q CA 2.072 57.865 55.803 -0.016 0.000 0.858 82 Q CB -0.285 28.430 28.738 -0.039 0.000 0.907 82 Q HN 0.768 nan 8.270 nan 0.000 0.433 83 Y N 0.226 120.515 120.300 -0.018 0.000 2.243 83 Y HA 0.003 4.553 4.550 -0.000 0.000 0.293 83 Y C 2.120 177.958 175.900 -0.103 0.000 1.124 83 Y CA 1.533 59.617 58.100 -0.026 0.000 1.159 83 Y CB -0.411 38.082 38.460 0.054 0.000 1.008 83 Y HN 0.142 nan 8.280 nan 0.000 0.527 84 A N -0.860 121.935 122.820 -0.041 0.000 1.930 84 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 84 A C 2.225 179.677 177.584 -0.220 0.000 1.175 84 A CA 1.899 53.798 52.037 -0.230 0.000 0.627 84 A CB -1.072 17.974 19.000 0.077 0.000 0.815 84 A HN 0.326 nan 8.150 nan 0.000 0.443 85 V N 0.034 119.864 119.914 -0.140 0.000 2.374 85 V HA -0.104 4.016 4.120 -0.000 0.000 0.241 85 V C 1.907 177.905 176.094 -0.160 0.000 1.034 85 V CA 1.947 64.157 62.300 -0.149 0.000 1.037 85 V CB -0.592 31.144 31.823 -0.145 0.000 0.682 85 V HN 0.435 nan 8.190 nan 0.000 0.463 86 D N -0.335 119.981 120.400 -0.141 0.000 2.234 86 D HA -0.034 4.605 4.640 -0.000 0.000 0.205 86 D C 1.869 178.078 176.300 -0.153 0.000 0.962 86 D CA 0.917 54.844 54.000 -0.122 0.000 0.855 86 D CB 0.362 41.114 40.800 -0.079 0.000 0.951 86 D HN 0.332 nan 8.370 nan 0.000 0.500 87 V N 0.119 119.885 119.914 -0.246 0.000 2.721 87 V HA 0.051 4.171 4.120 -0.000 0.000 0.236 87 V C 2.201 178.056 176.094 -0.400 0.000 1.116 87 V CA 0.319 62.427 62.300 -0.321 0.000 1.148 87 V CB -0.044 31.516 31.823 -0.439 0.000 0.886 87 V HN 0.062 nan 8.190 nan 0.000 0.490 88 L N 0.035 120.916 121.223 -0.569 0.000 2.552 88 L HA 0.125 4.465 4.340 -0.000 0.000 0.227 88 L C 0.798 177.471 176.870 -0.328 0.000 1.146 88 L CA 0.292 54.833 54.840 -0.499 0.000 0.858 88 L CB -0.332 41.322 42.059 -0.674 0.000 0.969 88 L HN 0.294 nan 8.230 nan 0.000 0.451 89 K N 0.816 121.055 120.400 -0.267 0.000 3.077 89 K HA -0.176 4.144 4.320 -0.000 0.000 0.264 89 K C -0.005 176.489 176.600 -0.176 0.000 1.008 89 K CA 0.725 56.900 56.287 -0.187 0.000 0.740 89 K CB -1.973 30.439 32.500 -0.147 0.000 1.273 89 K HN 0.355 nan 8.250 nan 0.000 0.477 90 I N 0.669 121.124 120.570 -0.191 0.000 2.696 90 I HA -0.063 4.107 4.170 -0.000 0.000 0.284 90 I C 1.598 177.629 176.117 -0.143 0.000 1.129 90 I CA 0.404 61.612 61.300 -0.154 0.000 1.410 90 I CB 0.556 38.493 38.000 -0.105 0.000 1.399 90 I HN 0.172 nan 8.210 nan 0.000 0.579 91 E N 2.831 122.904 120.200 -0.211 0.000 2.490 91 E HA 0.110 4.460 4.350 -0.000 0.000 0.209 91 E C -0.676 175.742 176.600 -0.304 0.000 0.971 91 E CA 0.132 56.354 56.400 -0.296 0.000 0.988 91 E CB 0.494 29.935 29.700 -0.431 0.000 1.029 91 E HN 0.449 nan 8.360 nan 0.000 0.496 92 H N 0.307 119.442 119.070 0.109 0.000 2.646 92 H HA 0.398 4.954 4.556 -0.000 0.000 0.328 92 H C -0.565 174.905 175.328 0.237 0.000 0.998 92 H CA -0.507 55.688 56.048 0.244 0.000 1.225 92 H CB 0.974 30.966 29.762 0.382 0.000 1.457 92 H HN -0.030 nan 8.280 nan 0.000 0.505 93 I N 4.758 125.501 120.570 0.288 0.000 2.378 93 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 93 I C -0.039 176.129 176.117 0.086 0.000 0.992 93 I CA -0.539 60.857 61.300 0.160 0.000 1.154 93 I CB 1.705 39.737 38.000 0.053 0.000 1.315 93 I HN 0.337 nan 8.210 nan 0.000 0.448 94 I N 7.133 127.668 120.570 -0.059 0.000 2.411 94 I HA 0.402 4.572 4.170 -0.000 0.000 0.284 94 I C -0.296 175.454 176.117 -0.611 0.000 1.012 94 I CA -0.389 60.650 61.300 -0.436 0.000 1.119 94 I CB 1.619 39.199 38.000 -0.701 0.000 1.261 94 I HN 0.369 nan 8.210 nan 0.000 0.448 95 I N 5.512 125.775 120.570 -0.513 0.000 2.365 95 I HA 0.280 4.450 4.170 -0.000 0.000 0.291 95 I C -0.317 175.477 176.117 -0.538 0.000 1.004 95 I CA -0.340 60.705 61.300 -0.426 0.000 1.311 95 I CB 1.458 39.329 38.000 -0.216 0.000 1.401 95 I HN 0.558 nan 8.210 nan 0.000 0.491 96 C N 5.852 124.835 119.300 -0.528 0.000 2.381 96 C HA 0.769 5.229 4.460 -0.000 0.000 0.328 96 C C 0.536 175.486 174.990 -0.067 0.000 1.190 96 C CA -0.213 58.604 59.018 -0.335 0.000 1.369 96 C CB -0.026 27.388 27.740 -0.543 0.000 2.029 96 C HN 0.961 nan 8.230 nan 0.000 0.448 97 G N 3.205 111.984 108.800 -0.036 0.000 2.511 97 G HA2 0.752 4.712 3.960 -0.000 0.000 0.316 97 G HA3 0.752 4.712 3.960 -0.000 0.000 0.316 97 G C -1.106 173.720 174.900 -0.124 0.000 1.210 97 G CA -0.333 44.737 45.100 -0.050 0.000 0.969 97 G HN 1.077 nan 8.290 nan 0.000 0.492 98 H N -2.953 115.920 119.070 -0.328 0.000 3.012 98 H HA 0.648 5.204 4.556 -0.000 0.000 0.367 98 H C -0.019 175.122 175.328 -0.312 0.000 1.211 98 H CA -0.537 55.155 56.048 -0.594 0.000 1.139 98 H CB 0.949 30.186 29.762 -0.875 0.000 1.838 98 H HN 0.665 nan 8.280 nan 0.000 0.550 99 T N -0.187 114.208 114.554 -0.266 0.000 2.860 99 T HA 0.152 4.502 4.350 -0.000 0.000 0.299 99 T C 0.613 175.253 174.700 -0.101 0.000 1.045 99 T CA 0.011 62.005 62.100 -0.177 0.000 1.071 99 T CB 0.416 69.255 68.868 -0.049 0.000 0.985 99 T HN 1.037 nan 8.240 nan 0.000 0.537 100 N N -0.674 117.984 118.700 -0.070 0.000 2.754 100 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 100 N C -0.355 175.200 175.510 0.075 0.000 1.093 100 N CA 0.638 53.757 53.050 0.115 0.000 0.699 100 N CB -1.882 36.693 38.487 0.146 0.000 1.016 100 N HN 0.971 nan 8.380 nan 0.000 0.552 101 C N -0.194 118.962 119.300 -0.241 0.000 2.499 101 C HA 0.687 5.147 4.460 -0.000 0.000 0.386 101 C C 2.282 177.262 174.990 -0.016 0.000 1.293 101 C CA 0.107 58.964 59.018 -0.268 0.000 1.884 101 C CB -0.298 27.051 27.740 -0.651 0.000 2.509 101 C HN 0.578 nan 8.230 nan 0.000 0.566 102 G N 4.246 113.123 108.800 0.129 0.000 2.432 102 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.219 102 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.219 102 G C 1.514 176.456 174.900 0.069 0.000 1.135 102 G CA 1.004 46.186 45.100 0.137 0.000 0.767 102 G HN 1.057 nan 8.290 nan 0.000 0.550 103 G N 1.135 109.954 108.800 0.032 0.000 2.402 103 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 103 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 103 G C 1.646 176.514 174.900 -0.053 0.000 1.162 103 G CA 0.829 45.944 45.100 0.024 0.000 0.777 103 G HN 0.294 nan 8.290 nan 0.000 0.539 104 I N 0.988 121.457 120.570 -0.167 0.000 2.142 104 I HA -0.127 4.043 4.170 -0.000 0.000 0.240 104 I C 2.487 178.423 176.117 -0.302 0.000 1.078 104 I CA 1.139 62.263 61.300 -0.294 0.000 1.343 104 I CB -1.490 36.245 38.000 -0.441 0.000 1.046 104 I HN 0.215 nan 8.210 nan 0.000 0.405 105 H N 0.922 119.900 119.070 -0.153 0.000 2.352 105 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 105 H C 2.250 177.507 175.328 -0.118 0.000 1.097 105 H CA 1.711 57.674 56.048 -0.141 0.000 1.311 105 H CB -0.215 29.492 29.762 -0.092 0.000 1.377 105 H HN 0.332 nan 8.280 nan 0.000 0.504 106 A N 1.008 123.852 122.820 0.041 0.000 1.930 106 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 106 A C 2.708 180.286 177.584 -0.010 0.000 1.175 106 A CA 1.500 53.552 52.037 0.025 0.000 0.627 106 A CB -0.674 18.352 19.000 0.043 0.000 0.815 106 A HN 0.429 nan 8.150 nan 0.000 0.443 107 A N -0.377 122.408 122.820 -0.060 0.000 1.902 107 A HA -0.097 4.222 4.320 -0.000 0.000 0.217 107 A C 2.210 179.694 177.584 -0.167 0.000 1.181 107 A CA 1.780 53.767 52.037 -0.083 0.000 0.623 107 A CB -0.517 18.410 19.000 -0.122 0.000 0.818 107 A HN 0.526 nan 8.150 nan 0.000 0.443 108 M N -0.121 119.268 119.600 -0.352 0.000 2.394 108 M HA 0.092 4.572 4.480 -0.000 0.000 0.264 108 M C 1.250 177.448 176.300 -0.169 0.000 1.073 108 M CA 0.457 55.387 55.300 -0.616 0.000 1.111 108 M CB -0.413 31.720 32.600 -0.778 0.000 1.401 108 M HN 0.384 nan 8.290 nan 0.000 0.448 109 A N 0.705 123.490 122.820 -0.058 0.000 2.425 109 A HA -0.053 4.267 4.320 -0.000 0.000 0.242 109 A C 0.865 178.500 177.584 0.085 0.000 1.077 109 A CA -0.043 52.011 52.037 0.029 0.000 0.781 109 A CB 0.107 19.123 19.000 0.026 0.000 1.020 109 A HN 0.365 nan 8.150 nan 0.000 0.494 110 D N 0.481 120.940 120.400 0.099 0.000 2.349 110 D HA 0.024 4.664 4.640 -0.000 0.000 0.214 110 D C -0.061 176.287 176.300 0.080 0.000 1.063 110 D CA 0.295 54.363 54.000 0.113 0.000 0.847 110 D CB 0.099 40.968 40.800 0.115 0.000 0.933 110 D HN 0.533 nan 8.370 nan 0.000 0.513 111 K N 1.330 121.767 120.400 0.062 0.000 2.350 111 K HA 0.084 4.404 4.320 -0.000 0.000 0.279 111 K C -0.337 176.294 176.600 0.053 0.000 1.027 111 K CA -0.093 56.224 56.287 0.049 0.000 0.969 111 K CB 0.933 33.456 32.500 0.037 0.000 0.954 111 K HN -0.013 nan 8.250 nan 0.000 0.474 112 D N 4.066 124.495 120.400 0.047 0.000 2.411 112 D HA 0.063 4.703 4.640 -0.000 0.000 0.225 112 D C 0.771 177.095 176.300 0.041 0.000 1.156 112 D CA -0.001 54.028 54.000 0.048 0.000 0.874 112 D CB 0.807 41.633 40.800 0.044 0.000 1.034 112 D HN 0.326 nan 8.370 nan 0.000 0.502 113 L N 1.528 122.778 121.223 0.044 0.000 2.599 113 L HA 0.170 4.510 4.340 -0.000 0.000 0.230 113 L C 1.480 178.371 176.870 0.035 0.000 1.141 113 L CA -0.030 54.832 54.840 0.037 0.000 0.877 113 L CB -0.427 41.656 42.059 0.039 0.000 1.009 113 L HN 0.549 nan 8.230 nan 0.000 0.447 114 G N 0.176 109.000 108.800 0.040 0.000 2.451 114 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.208 114 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.208 114 G C 0.168 175.097 174.900 0.048 0.000 1.248 114 G CA -0.129 44.993 45.100 0.037 0.000 0.989 114 G HN -0.036 nan 8.290 nan 0.000 0.559 115 L N 0.209 121.457 121.223 0.042 0.000 2.034 115 L HA -0.094 4.246 4.340 -0.000 0.000 0.217 115 L C 2.736 179.657 176.870 0.085 0.000 1.077 115 L CA 3.345 58.218 54.840 0.055 0.000 0.769 115 L CB -0.732 41.346 42.059 0.033 0.000 0.890 115 L HN 0.957 nan 8.230 nan 0.000 0.435 116 I N -0.178 120.433 120.570 0.068 0.000 2.399 116 I HA -0.310 3.860 4.170 -0.000 0.000 0.254 116 I C 2.027 178.244 176.117 0.167 0.000 1.146 116 I CA 1.365 62.726 61.300 0.103 0.000 1.412 116 I CB -0.649 37.383 38.000 0.053 0.000 1.076 116 I HN 0.408 nan 8.210 nan 0.000 0.432 117 N N 0.987 119.759 118.700 0.120 0.000 2.120 117 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 117 N C 1.585 177.168 175.510 0.122 0.000 1.024 117 N CA 1.503 54.620 53.050 0.111 0.000 0.852 117 N CB -0.392 38.144 38.487 0.081 0.000 1.003 117 N HN 0.438 nan 8.380 nan 0.000 0.424 118 N N -0.253 118.525 118.700 0.130 0.000 2.104 118 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 118 N C 1.549 177.159 175.510 0.167 0.000 1.024 118 N CA 0.756 53.874 53.050 0.114 0.000 0.853 118 N CB -0.422 38.141 38.487 0.127 0.000 1.008 118 N HN 0.501 nan 8.380 nan 0.000 0.424 119 W N 1.996 123.334 121.300 0.062 0.000 2.388 119 W HA -0.001 4.659 4.660 -0.000 0.000 0.294 119 W C 1.367 177.959 176.519 0.122 0.000 1.212 119 W CA 0.563 57.980 57.345 0.120 0.000 1.271 119 W CB -0.094 29.417 29.460 0.085 0.000 1.126 119 W HN 0.011 nan 8.180 nan 0.000 0.535 120 L N 0.658 122.023 121.223 0.237 0.000 2.552 120 L HA -0.126 4.213 4.340 -0.000 0.000 0.227 120 L C 2.319 179.202 176.870 0.023 0.000 1.146 120 L CA 0.077 54.984 54.840 0.111 0.000 0.858 120 L CB -0.626 41.510 42.059 0.129 0.000 0.969 120 L HN -0.073 nan 8.230 nan 0.000 0.451 121 L N -0.738 120.469 121.223 -0.027 0.000 2.265 121 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 121 L C 2.562 179.342 176.870 -0.150 0.000 1.117 121 L CA 0.780 55.572 54.840 -0.081 0.000 0.782 121 L CB -0.583 41.397 42.059 -0.133 0.000 0.914 121 L HN 0.427 nan 8.230 nan 0.000 0.441 122 H N -0.562 118.460 119.070 -0.079 0.000 2.428 122 H HA -0.033 4.522 4.556 -0.000 0.000 0.296 122 H C 2.230 177.515 175.328 -0.071 0.000 1.062 122 H CA 1.041 57.021 56.048 -0.113 0.000 1.350 122 H CB 0.387 29.993 29.762 -0.262 0.000 1.403 122 H HN 0.253 nan 8.280 nan 0.000 0.533 123 I N 0.612 121.198 120.570 0.026 0.000 2.439 123 I HA -0.149 4.021 4.170 -0.000 0.000 0.251 123 I C 2.386 178.523 176.117 0.032 0.000 1.139 123 I CA 0.748 62.046 61.300 -0.003 0.000 1.438 123 I CB -0.630 37.338 38.000 -0.053 0.000 1.085 123 I HN 0.126 nan 8.210 nan 0.000 0.427 124 R N 0.725 121.260 120.500 0.058 0.000 2.092 124 R HA -0.143 4.197 4.340 -0.000 0.000 0.231 124 R C 1.784 178.164 176.300 0.132 0.000 1.119 124 R CA 1.228 57.393 56.100 0.109 0.000 0.970 124 R CB -0.085 30.321 30.300 0.176 0.000 0.864 124 R HN 0.371 nan 8.270 nan 0.000 0.440 125 D N 0.531 121.027 120.400 0.161 0.000 2.178 125 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 125 D C 1.819 178.242 176.300 0.206 0.000 0.974 125 D CA 1.063 55.187 54.000 0.207 0.000 0.841 125 D CB -0.024 40.861 40.800 0.142 0.000 0.953 125 D HN 0.268 nan 8.370 nan 0.000 0.478 126 I N -0.166 120.512 120.570 0.180 0.000 2.439 126 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 126 I C 2.271 178.571 176.117 0.306 0.000 1.139 126 I CA 0.358 61.801 61.300 0.238 0.000 1.438 126 I CB -0.019 38.067 38.000 0.144 0.000 1.085 126 I HN 0.085 nan 8.210 nan 0.000 0.427 127 W N 1.842 123.089 121.300 -0.087 0.000 2.379 127 W HA -0.199 4.461 4.660 -0.000 0.000 0.307 127 W C 2.066 178.472 176.519 -0.189 0.000 1.200 127 W CA 1.327 58.535 57.345 -0.229 0.000 1.297 127 W CB -0.798 28.361 29.460 -0.502 0.000 1.140 127 W HN 0.046 nan 8.180 nan 0.000 0.507 128 F N 1.075 121.070 119.950 0.074 0.000 2.206 128 F HA -0.047 4.479 4.527 -0.000 0.000 0.298 128 F C 2.477 178.241 175.800 -0.059 0.000 1.090 128 F CA 1.828 59.747 58.000 -0.135 0.000 1.323 128 F CB -1.337 37.571 39.000 -0.153 0.000 1.028 128 F HN -0.124 nan 8.300 nan 0.000 0.492 129 K N -0.155 120.351 120.400 0.178 0.000 2.152 129 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 129 K C 0.466 176.972 176.600 -0.156 0.000 1.048 129 K CA 1.779 58.070 56.287 0.007 0.000 0.933 129 K CB -0.234 32.265 32.500 -0.002 0.000 0.721 129 K HN 0.335 nan 8.250 nan 0.000 0.447 130 H N -1.532 117.592 119.070 0.090 0.000 2.469 130 H HA 0.228 4.784 4.556 -0.000 0.000 0.286 130 H C 1.198 176.569 175.328 0.071 0.000 1.106 130 H CA 0.105 56.204 56.048 0.085 0.000 1.055 130 H CB 0.922 30.737 29.762 0.089 0.000 1.618 130 H HN 0.330 nan 8.280 nan 0.000 0.559 131 G N 0.274 109.120 108.800 0.076 0.000 2.469 131 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.219 131 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.219 131 G C 1.368 176.256 174.900 -0.019 0.000 1.150 131 G CA 0.895 45.966 45.100 -0.048 0.000 0.763 131 G HN 0.436 nan 8.290 nan 0.000 0.561 132 H N -0.072 119.027 119.070 0.049 0.000 2.293 132 H HA 0.004 4.559 4.556 -0.000 0.000 0.300 132 H C 2.572 177.934 175.328 0.056 0.000 1.082 132 H CA 1.289 57.360 56.048 0.038 0.000 1.308 132 H CB -0.635 29.139 29.762 0.020 0.000 1.375 132 H HN 0.305 nan 8.280 nan 0.000 0.495 133 L N 0.380 121.729 121.223 0.209 0.000 2.012 133 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 133 L C 2.315 179.264 176.870 0.131 0.000 1.073 133 L CA 1.169 56.098 54.840 0.148 0.000 0.748 133 L CB -0.354 41.795 42.059 0.150 0.000 0.891 133 L HN 0.144 nan 8.230 nan 0.000 0.431 134 L N -0.490 120.827 121.223 0.157 0.000 2.027 134 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 134 L C 2.651 179.610 176.870 0.149 0.000 1.074 134 L CA 1.302 56.240 54.840 0.165 0.000 0.745 134 L CB -1.138 41.083 42.059 0.270 0.000 0.898 134 L HN 0.390 nan 8.230 nan 0.000 0.433 135 G N -0.405 108.471 108.800 0.127 0.000 2.432 135 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 135 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 135 G C 1.551 176.508 174.900 0.096 0.000 1.135 135 G CA 0.403 45.564 45.100 0.101 0.000 0.767 135 G HN 0.253 nan 8.290 nan 0.000 0.550 136 K N -0.702 119.760 120.400 0.102 0.000 2.591 136 K HA 0.248 4.568 4.320 -0.000 0.000 0.197 136 K C -0.183 176.456 176.600 0.065 0.000 1.026 136 K CA -0.335 56.001 56.287 0.080 0.000 1.127 136 K CB -0.187 32.361 32.500 0.080 0.000 0.871 136 K HN 0.216 nan 8.250 nan 0.000 0.507 137 L N 0.082 121.348 121.223 0.071 0.000 2.323 137 L HA 0.334 4.674 4.340 -0.000 0.000 0.265 137 L C -0.770 176.135 176.870 0.058 0.000 1.012 137 L CA -0.562 54.312 54.840 0.058 0.000 0.820 137 L CB 2.007 44.101 42.059 0.059 0.000 1.334 137 L HN 0.069 nan 8.230 nan 0.000 0.427 138 S N 2.571 118.297 115.700 0.043 0.000 2.531 138 S HA 0.341 4.811 4.470 -0.000 0.000 0.279 138 S C -2.048 172.579 174.600 0.045 0.000 1.305 138 S CA -0.769 57.456 58.200 0.042 0.000 1.058 138 S CB 0.673 63.891 63.200 0.030 0.000 0.899 138 S HN 0.594 nan 8.310 nan 0.000 0.493 139 P HA -0.302 nan 4.420 nan 0.000 0.216 139 P C 1.784 179.107 177.300 0.038 0.000 1.167 139 P CA 1.948 65.083 63.100 0.057 0.000 0.933 139 P CB -0.075 31.659 31.700 0.058 0.000 0.793 140 E N -0.262 119.957 120.200 0.032 0.000 2.284 140 E HA -0.246 4.104 4.350 -0.000 0.000 0.200 140 E C 1.322 177.934 176.600 0.019 0.000 1.008 140 E CA 1.542 57.958 56.400 0.026 0.000 0.829 140 E CB -0.869 28.844 29.700 0.022 0.000 0.744 140 E HN 0.303 nan 8.360 nan 0.000 0.491 141 K N 0.458 120.867 120.400 0.015 0.000 2.352 141 K HA 0.179 4.499 4.320 -0.000 0.000 0.194 141 K C 2.174 178.765 176.600 -0.014 0.000 1.038 141 K CA 0.034 56.323 56.287 0.002 0.000 1.023 141 K CB 0.156 32.660 32.500 0.008 0.000 0.840 141 K HN 0.113 nan 8.250 nan 0.000 0.519 142 R N 0.984 121.479 120.500 -0.008 0.000 2.083 142 R HA -0.116 4.224 4.340 -0.000 0.000 0.237 142 R C 2.334 178.565 176.300 -0.115 0.000 1.137 142 R CA 1.557 57.639 56.100 -0.030 0.000 0.951 142 R CB -0.539 29.767 30.300 0.010 0.000 0.851 142 R HN 0.120 nan 8.270 nan 0.000 0.434 143 A N 1.759 124.496 122.820 -0.139 0.000 1.884 143 A HA -0.266 4.053 4.320 -0.000 0.000 0.219 143 A C 1.625 179.072 177.584 -0.229 0.000 1.197 143 A CA 2.221 54.111 52.037 -0.245 0.000 0.637 143 A CB -0.643 18.229 19.000 -0.214 0.000 0.827 143 A HN 0.214 nan 8.150 nan 0.000 0.450 144 D N -1.505 118.809 120.400 -0.143 0.000 2.218 144 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 144 D C 1.768 177.999 176.300 -0.116 0.000 0.976 144 D CA 1.505 55.431 54.000 -0.123 0.000 0.853 144 D CB -0.264 40.495 40.800 -0.067 0.000 0.939 144 D HN 0.421 nan 8.370 nan 0.000 0.481 145 M N 0.058 119.597 119.600 -0.102 0.000 2.156 145 M HA 0.004 4.484 4.480 -0.000 0.000 0.264 145 M C 1.665 177.890 176.300 -0.126 0.000 1.067 145 M CA 0.912 56.160 55.300 -0.087 0.000 1.131 145 M CB -0.346 32.225 32.600 -0.048 0.000 1.368 145 M HN 0.031 nan 8.290 nan 0.000 0.416 146 L N -0.400 120.723 121.223 -0.166 0.000 2.141 146 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 146 L C 1.924 178.670 176.870 -0.206 0.000 1.094 146 L CA 2.001 56.718 54.840 -0.205 0.000 0.763 146 L CB -1.215 40.654 42.059 -0.316 0.000 0.908 146 L HN 0.366 nan 8.230 nan 0.000 0.437 147 T N -0.469 113.953 114.554 -0.219 0.000 2.746 147 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 147 T C 1.876 176.484 174.700 -0.153 0.000 1.039 147 T CA 1.792 63.763 62.100 -0.216 0.000 1.142 147 T CB -0.121 68.594 68.868 -0.254 0.000 0.866 147 T HN 0.353 nan 8.240 nan 0.000 0.444 148 K N 0.494 120.819 120.400 -0.124 0.000 2.062 148 K HA 0.134 4.453 4.320 -0.000 0.000 0.205 148 K C 2.215 178.766 176.600 -0.083 0.000 1.051 148 K CA 0.927 57.166 56.287 -0.080 0.000 0.941 148 K CB -0.202 32.263 32.500 -0.059 0.000 0.719 148 K HN 0.304 nan 8.250 nan 0.000 0.440 149 I N 1.419 121.911 120.570 -0.131 0.000 2.315 149 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 149 I C 2.210 178.253 176.117 -0.124 0.000 1.117 149 I CA 0.851 62.041 61.300 -0.183 0.000 1.404 149 I CB -0.311 37.474 38.000 -0.357 0.000 1.071 149 I HN 0.220 nan 8.210 nan 0.000 0.419 150 N N 1.104 119.734 118.700 -0.116 0.000 2.036 150 N HA -0.186 4.554 4.740 -0.000 0.000 0.195 150 N C 1.781 177.266 175.510 -0.042 0.000 1.037 150 N CA 1.784 54.787 53.050 -0.079 0.000 0.855 150 N CB -0.303 38.119 38.487 -0.108 0.000 1.033 150 N HN 0.061 nan 8.380 nan 0.000 0.423 151 V N 0.692 120.578 119.914 -0.046 0.000 2.282 151 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 151 V C 2.420 178.530 176.094 0.026 0.000 1.057 151 V CA 2.039 64.325 62.300 -0.024 0.000 1.032 151 V CB -1.288 30.522 31.823 -0.021 0.000 0.645 151 V HN 0.546 nan 8.190 nan 0.000 0.447 152 A N -0.673 122.180 122.820 0.055 0.000 1.933 152 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 152 A C 2.178 179.893 177.584 0.217 0.000 1.175 152 A CA 1.666 53.788 52.037 0.142 0.000 0.628 152 A CB -0.399 18.676 19.000 0.124 0.000 0.814 152 A HN 0.543 nan 8.150 nan 0.000 0.444 153 E N -0.276 120.025 120.200 0.170 0.000 2.208 153 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 153 E C 2.099 178.762 176.600 0.105 0.000 0.988 153 E CA 0.872 57.386 56.400 0.190 0.000 0.828 153 E CB -0.203 29.592 29.700 0.158 0.000 0.763 153 E HN 0.609 nan 8.360 nan 0.000 0.478 154 Q N 0.152 119.977 119.800 0.041 0.000 2.137 154 Q HA -0.010 4.330 4.340 -0.000 0.000 0.198 154 Q C 2.475 178.476 176.000 0.002 0.000 0.960 154 Q CA 0.495 56.289 55.803 -0.015 0.000 0.847 154 Q CB -0.539 28.172 28.738 -0.046 0.000 0.915 154 Q HN 0.145 nan 8.270 nan 0.000 0.448 155 V N 0.656 120.593 119.914 0.038 0.000 2.392 155 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 155 V C 2.062 178.209 176.094 0.089 0.000 1.059 155 V CA 1.667 63.997 62.300 0.050 0.000 1.051 155 V CB -0.710 31.165 31.823 0.086 0.000 0.658 155 V HN 0.265 nan 8.190 nan 0.000 0.455 156 Y N 1.544 121.804 120.300 -0.066 0.000 2.293 156 Y HA -0.126 4.424 4.550 -0.000 0.000 0.291 156 Y C 2.398 178.227 175.900 -0.119 0.000 1.137 156 Y CA 1.373 59.362 58.100 -0.186 0.000 1.202 156 Y CB -0.247 37.878 38.460 -0.559 0.000 0.990 156 Y HN 0.310 nan 8.280 nan 0.000 0.537 157 N N -0.014 118.639 118.700 -0.079 0.000 2.216 157 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 157 N C 1.881 177.330 175.510 -0.101 0.000 1.017 157 N CA 1.149 54.150 53.050 -0.082 0.000 0.861 157 N CB -0.654 37.785 38.487 -0.081 0.000 0.986 157 N HN 0.384 nan 8.380 nan 0.000 0.428 158 L N 1.215 122.384 121.223 -0.090 0.000 1.989 158 L HA 0.014 4.354 4.340 -0.000 0.000 0.211 158 L C 1.987 178.770 176.870 -0.145 0.000 1.071 158 L CA 1.905 56.682 54.840 -0.106 0.000 0.749 158 L CB -1.256 40.754 42.059 -0.082 0.000 0.890 158 L HN 0.155 nan 8.230 nan 0.000 0.431 159 G N -1.183 107.561 108.800 -0.095 0.000 2.535 159 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 159 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 159 G C 1.631 176.478 174.900 -0.088 0.000 1.122 159 G CA 0.700 45.781 45.100 -0.032 0.000 0.769 159 G HN 0.452 nan 8.290 nan 0.000 0.549 160 R N 0.024 120.405 120.500 -0.198 0.000 2.362 160 R HA 0.133 4.473 4.340 -0.000 0.000 0.227 160 R C 0.965 177.158 176.300 -0.180 0.000 0.905 160 R CA 0.350 56.320 56.100 -0.216 0.000 1.067 160 R CB 0.263 30.345 30.300 -0.364 0.000 1.078 160 R HN 0.342 nan 8.270 nan 0.000 0.516 161 T N -1.114 113.337 114.554 -0.172 0.000 2.932 161 T HA -0.039 4.311 4.350 -0.000 0.000 0.312 161 T C 1.518 176.121 174.700 -0.162 0.000 1.071 161 T CA 0.035 62.041 62.100 -0.157 0.000 1.128 161 T CB 1.554 70.326 68.868 -0.161 0.000 0.984 161 T HN 0.160 nan 8.240 nan 0.000 0.549 162 S N 2.483 118.100 115.700 -0.138 0.000 2.399 162 S HA -0.125 4.345 4.470 -0.000 0.000 0.231 162 S C 1.893 176.410 174.600 -0.138 0.000 1.022 162 S CA 0.830 58.959 58.200 -0.119 0.000 0.983 162 S CB -0.903 62.238 63.200 -0.099 0.000 0.803 162 S HN 0.729 nan 8.310 nan 0.000 0.480 163 I N 1.350 121.824 120.570 -0.160 0.000 2.099 163 I HA -0.145 4.025 4.170 -0.000 0.000 0.239 163 I C 2.518 178.488 176.117 -0.245 0.000 1.066 163 I CA 1.282 62.477 61.300 -0.175 0.000 1.324 163 I CB -0.640 37.258 38.000 -0.169 0.000 1.037 163 I HN 0.199 nan 8.210 nan 0.000 0.401 164 V N 0.931 120.644 119.914 -0.336 0.000 2.407 164 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 164 V C 2.430 178.116 176.094 -0.680 0.000 1.055 164 V CA 1.739 63.681 62.300 -0.596 0.000 1.049 164 V CB -0.704 30.699 31.823 -0.699 0.000 0.662 164 V HN 0.384 nan 8.190 nan 0.000 0.455 165 K N -0.130 120.062 120.400 -0.346 0.000 2.097 165 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 165 K C 2.383 178.971 176.600 -0.019 0.000 1.050 165 K CA 1.600 57.843 56.287 -0.073 0.000 0.938 165 K CB -0.286 32.214 32.500 -0.000 0.000 0.718 165 K HN 0.391 nan 8.250 nan 0.000 0.442 166 S N 1.118 116.766 115.700 -0.086 0.000 2.383 166 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 166 S C 2.143 176.715 174.600 -0.048 0.000 1.026 166 S CA 1.075 59.245 58.200 -0.049 0.000 0.981 166 S CB -0.148 63.012 63.200 -0.066 0.000 0.818 166 S HN 0.410 nan 8.310 nan 0.000 0.472 167 A N 1.543 124.283 122.820 -0.134 0.000 1.865 167 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 167 A C 1.904 179.495 177.584 0.012 0.000 1.191 167 A CA 1.360 53.321 52.037 -0.126 0.000 0.623 167 A CB -0.909 17.932 19.000 -0.265 0.000 0.826 167 A HN 0.619 nan 8.150 nan 0.000 0.444 168 W N -0.335 120.945 121.300 -0.033 0.000 2.355 168 W HA -0.081 4.579 4.660 -0.000 0.000 0.309 168 W C 2.219 178.724 176.519 -0.022 0.000 1.206 168 W CA 1.360 58.689 57.345 -0.026 0.000 1.284 168 W CB -1.216 28.229 29.460 -0.025 0.000 1.145 168 W HN 0.471 nan 8.180 nan 0.000 0.502 169 E N 0.614 120.947 120.200 0.223 0.000 2.097 169 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 169 E C 1.950 178.594 176.600 0.074 0.000 1.000 169 E CA 1.872 58.342 56.400 0.117 0.000 0.804 169 E CB -0.289 29.457 29.700 0.076 0.000 0.740 169 E HN 0.331 nan 8.360 nan 0.000 0.454 170 R N -1.225 119.311 120.500 0.060 0.000 2.423 170 R HA 0.246 4.585 4.340 -0.000 0.000 0.248 170 R C 1.024 177.349 176.300 0.041 0.000 1.019 170 R CA 0.626 56.747 56.100 0.035 0.000 1.119 170 R CB -0.272 30.035 30.300 0.012 0.000 1.176 170 R HN 0.141 nan 8.270 nan 0.000 0.526 171 G N 0.632 109.472 108.800 0.067 0.000 2.155 171 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.257 171 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.257 171 G C -0.074 174.866 174.900 0.067 0.000 0.983 171 G CA 0.537 45.675 45.100 0.063 0.000 0.676 171 G HN 0.596 nan 8.290 nan 0.000 0.528 172 Q N 0.115 119.960 119.800 0.075 0.000 2.327 172 Q HA 0.417 4.757 4.340 -0.000 0.000 0.254 172 Q C 0.535 176.602 176.000 0.111 0.000 0.952 172 Q CA -0.348 55.487 55.803 0.053 0.000 0.884 172 Q CB 0.414 29.155 28.738 0.006 0.000 1.224 172 Q HN 0.357 nan 8.270 nan 0.000 0.422 173 K N 3.884 124.327 120.400 0.070 0.000 2.312 173 K HA 0.325 4.645 4.320 -0.000 0.000 0.287 173 K C -1.579 175.073 176.600 0.086 0.000 1.062 173 K CA -0.373 55.970 56.287 0.093 0.000 0.934 173 K CB 0.356 32.881 32.500 0.041 0.000 1.027 173 K HN 0.444 nan 8.250 nan 0.000 0.478 174 L N 3.441 124.791 121.223 0.212 0.000 2.614 174 L HA 0.313 4.653 4.340 -0.000 0.000 0.264 174 L C -1.633 175.459 176.870 0.371 0.000 0.940 174 L CA -0.021 54.928 54.840 0.182 0.000 0.903 174 L CB 2.013 44.079 42.059 0.012 0.000 1.306 174 L HN 0.663 nan 8.230 nan 0.000 0.410 175 S N 4.997 120.845 115.700 0.247 0.000 2.502 175 S HA 0.824 5.294 4.470 -0.000 0.000 0.304 175 S C -0.620 173.956 174.600 -0.039 0.000 1.097 175 S CA -0.841 57.471 58.200 0.185 0.000 1.045 175 S CB 1.325 64.647 63.200 0.202 0.000 1.019 175 S HN 0.629 nan 8.310 nan 0.000 0.481 176 L N 4.104 125.278 121.223 -0.082 0.000 2.357 176 L HA 0.602 4.942 4.340 -0.000 0.000 0.273 176 L C 0.200 176.827 176.870 -0.405 0.000 1.080 176 L CA -0.705 54.046 54.840 -0.147 0.000 0.803 176 L CB 0.669 42.752 42.059 0.039 0.000 1.174 176 L HN 0.699 nan 8.230 nan 0.000 0.443 177 H N 0.933 119.991 119.070 -0.021 0.000 2.928 177 H HA 0.605 5.160 4.556 -0.000 0.000 0.371 177 H C -0.514 174.631 175.328 -0.305 0.000 1.186 177 H CA -0.851 55.130 56.048 -0.111 0.000 1.134 177 H CB 2.485 32.089 29.762 -0.264 0.000 1.824 177 H HN 0.705 nan 8.280 nan 0.000 0.554 178 G N 1.442 110.179 108.800 -0.106 0.000 2.704 178 G HA2 0.376 4.335 3.960 -0.000 0.000 0.279 178 G HA3 0.376 4.335 3.960 -0.000 0.000 0.279 178 G C -1.617 173.365 174.900 0.137 0.000 1.510 178 G CA -0.499 44.529 45.100 -0.118 0.000 1.144 178 G HN 0.247 nan 8.290 nan 0.000 0.564 179 W N 1.221 122.508 121.300 -0.022 0.000 2.850 179 W HA 0.822 5.482 4.660 -0.000 0.000 0.349 179 W C -0.556 175.965 176.519 0.004 0.000 1.133 179 W CA -1.411 55.939 57.345 0.008 0.000 1.117 179 W CB 1.743 31.219 29.460 0.027 0.000 1.442 179 W HN 0.341 nan 8.180 nan 0.000 0.575 180 V N 1.136 121.232 119.914 0.303 0.000 2.971 180 V HA 0.451 4.571 4.120 -0.000 0.000 0.309 180 V C -1.441 174.798 176.094 0.241 0.000 1.130 180 V CA -1.043 61.349 62.300 0.153 0.000 0.964 180 V CB 2.170 34.023 31.823 0.050 0.000 1.029 180 V HN 0.395 nan 8.190 nan 0.000 0.427 181 Y N 0.164 120.579 120.300 0.192 0.000 2.512 181 Y HA 0.752 5.302 4.550 -0.000 0.000 0.348 181 Y C -0.768 175.229 175.900 0.163 0.000 0.990 181 Y CA -1.524 56.687 58.100 0.185 0.000 1.033 181 Y CB 1.428 40.009 38.460 0.201 0.000 1.259 181 Y HN 0.631 nan 8.280 nan 0.000 0.461 182 D N 2.509 123.121 120.400 0.354 0.000 2.308 182 D HA 0.118 4.757 4.640 -0.000 0.000 0.251 182 D C 1.153 177.682 176.300 0.381 0.000 1.127 182 D CA -0.075 54.072 54.000 0.245 0.000 0.876 182 D CB 2.129 43.041 40.800 0.186 0.000 1.176 182 D HN 0.738 nan 8.370 nan 0.000 0.446 183 V N 1.959 122.050 119.914 0.296 0.000 3.383 183 V HA -0.056 4.064 4.120 -0.000 0.000 0.272 183 V C 1.082 177.297 176.094 0.201 0.000 1.181 183 V CA 0.823 63.316 62.300 0.322 0.000 1.171 183 V CB -0.518 31.454 31.823 0.249 0.000 0.800 183 V HN 0.414 nan 8.190 nan 0.000 0.515 184 N N 1.753 120.558 118.700 0.175 0.000 2.454 184 N HA 0.019 4.759 4.740 -0.000 0.000 0.177 184 N C 1.274 176.865 175.510 0.134 0.000 1.049 184 N CA 1.415 54.540 53.050 0.126 0.000 0.887 184 N CB 0.269 38.817 38.487 0.102 0.000 1.095 184 N HN 0.887 nan 8.380 nan 0.000 0.446 185 D N -1.419 119.098 120.400 0.194 0.000 2.423 185 D HA 0.195 4.835 4.640 -0.000 0.000 0.208 185 D C 1.134 177.537 176.300 0.171 0.000 1.068 185 D CA 0.527 54.687 54.000 0.266 0.000 0.860 185 D CB -0.023 41.035 40.800 0.428 0.000 0.992 185 D HN 0.081 nan 8.370 nan 0.000 0.504 186 G N -0.247 108.632 108.800 0.131 0.000 2.160 186 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.251 186 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.251 186 G C -0.281 174.526 174.900 -0.155 0.000 1.008 186 G CA 0.012 45.065 45.100 -0.079 0.000 0.724 186 G HN 0.302 nan 8.290 nan 0.000 0.514 187 F N -0.024 119.966 119.950 0.066 0.000 2.404 187 F HA 0.578 5.104 4.527 -0.000 0.000 0.345 187 F C 1.109 176.975 175.800 0.110 0.000 1.110 187 F CA -0.800 57.228 58.000 0.048 0.000 1.130 187 F CB 1.116 40.132 39.000 0.026 0.000 1.129 187 F HN -0.066 nan 8.300 nan 0.000 0.500 188 L N 4.641 125.988 121.223 0.207 0.000 2.313 188 L HA 0.383 4.723 4.340 -0.000 0.000 0.282 188 L C -0.682 176.227 176.870 0.064 0.000 1.092 188 L CA -0.574 54.371 54.840 0.176 0.000 0.831 188 L CB 0.690 42.777 42.059 0.047 0.000 1.159 188 L HN 0.286 nan 8.230 nan 0.000 0.442 189 V N 2.716 122.698 119.914 0.113 0.000 2.378 189 V HA 0.167 4.287 4.120 -0.000 0.000 0.288 189 V C 0.020 176.146 176.094 0.054 0.000 1.016 189 V CA -0.820 61.505 62.300 0.042 0.000 0.840 189 V CB 1.713 33.581 31.823 0.074 0.000 0.994 189 V HN 0.617 nan 8.190 nan 0.000 0.431 190 D N 3.920 124.291 120.400 -0.048 0.000 2.458 190 D HA 0.030 4.669 4.640 -0.000 0.000 0.243 190 D C 0.779 177.168 176.300 0.149 0.000 1.146 190 D CA 0.159 54.212 54.000 0.088 0.000 0.877 190 D CB 1.429 42.238 40.800 0.014 0.000 1.176 190 D HN 0.457 nan 8.370 nan 0.000 0.461 191 Q N 2.462 122.395 119.800 0.222 0.000 2.403 191 Q HA 0.150 4.489 4.340 -0.000 0.000 0.203 191 Q C 1.377 177.443 176.000 0.110 0.000 0.932 191 Q CA 0.686 56.569 55.803 0.134 0.000 0.945 191 Q CB 0.855 29.665 28.738 0.119 0.000 1.045 191 Q HN 0.849 nan 8.270 nan 0.000 0.511 192 G N -0.173 108.710 108.800 0.139 0.000 2.313 192 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.215 192 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.215 192 G C 0.182 175.158 174.900 0.128 0.000 1.023 192 G CA 0.041 45.206 45.100 0.108 0.000 0.626 192 G HN 0.200 nan 8.290 nan 0.000 0.503 193 V N 2.893 122.899 119.914 0.153 0.000 2.427 193 V HA 0.706 4.826 4.120 -0.000 0.000 0.268 193 V C 0.402 176.599 176.094 0.172 0.000 1.046 193 V CA 0.379 62.781 62.300 0.171 0.000 0.970 193 V CB 1.395 33.345 31.823 0.211 0.000 1.001 193 V HN 0.485 nan 8.190 nan 0.000 0.476 194 M N 5.452 125.140 119.600 0.147 0.000 2.182 194 M HA 0.683 5.163 4.480 -0.000 0.000 0.266 194 M C -0.933 175.410 176.300 0.072 0.000 0.989 194 M CA -0.300 55.071 55.300 0.118 0.000 1.003 194 M CB 1.664 34.376 32.600 0.187 0.000 1.812 194 M HN 0.708 nan 8.290 nan 0.000 0.472 195 A N 3.029 125.881 122.820 0.055 0.000 2.380 195 A HA 0.891 5.211 4.320 -0.000 0.000 0.315 195 A C 0.408 178.015 177.584 0.038 0.000 1.101 195 A CA -0.088 51.969 52.037 0.033 0.000 0.771 195 A CB 1.128 20.191 19.000 0.105 0.000 1.287 195 A HN 0.888 nan 8.150 nan 0.000 0.436 196 T N -2.728 111.716 114.554 -0.183 0.000 3.130 196 T HA 0.478 4.827 4.350 -0.000 0.000 0.288 196 T C 0.202 174.362 174.700 -0.901 0.000 0.936 196 T CA 0.643 62.634 62.100 -0.181 0.000 0.897 196 T CB -0.892 67.927 68.868 -0.082 0.000 1.178 196 T HN 1.956 nan 8.240 nan 0.000 0.543 197 S N -0.717 114.101 115.700 -1.469 0.000 2.636 197 S HA 0.580 5.050 4.470 -0.000 0.000 0.266 197 S C 0.156 173.865 174.600 -1.485 0.000 1.147 197 S CA -0.925 56.170 58.200 -1.842 0.000 0.815 197 S CB 1.705 64.452 63.200 -0.756 0.000 1.119 197 S HN -0.080 nan 8.310 nan 0.000 0.470 198 R N 0.707 120.723 120.500 -0.806 0.000 2.092 198 R HA 0.026 4.366 4.340 -0.000 0.000 0.231 198 R C 1.579 177.785 176.300 -0.157 0.000 1.119 198 R CA 2.042 58.007 56.100 -0.225 0.000 0.970 198 R CB -1.285 29.025 30.300 0.016 0.000 0.864 198 R HN 0.828 nan 8.270 nan 0.000 0.440 199 E N -0.802 119.284 120.200 -0.190 0.000 2.038 199 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 199 E C 1.900 178.451 176.600 -0.082 0.000 1.000 199 E CA 2.415 58.753 56.400 -0.103 0.000 0.803 199 E CB -0.514 29.122 29.700 -0.108 0.000 0.750 199 E HN 0.523 nan 8.360 nan 0.000 0.448 200 T N -0.344 114.121 114.554 -0.149 0.000 2.915 200 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 200 T C 1.858 176.552 174.700 -0.011 0.000 1.071 200 T CA 0.917 62.967 62.100 -0.084 0.000 1.132 200 T CB -0.286 68.509 68.868 -0.121 0.000 0.878 200 T HN 0.053 nan 8.240 nan 0.000 0.479 201 L N 1.101 122.310 121.223 -0.023 0.000 1.994 201 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 201 L C 2.626 179.644 176.870 0.247 0.000 1.071 201 L CA 1.840 56.763 54.840 0.137 0.000 0.745 201 L CB -0.660 41.503 42.059 0.175 0.000 0.892 201 L HN 0.035 nan 8.230 nan 0.000 0.431 202 E N -0.036 120.290 120.200 0.209 0.000 2.051 202 E HA -0.202 4.147 4.350 -0.000 0.000 0.192 202 E C 2.293 179.002 176.600 0.182 0.000 0.991 202 E CA 1.869 58.423 56.400 0.257 0.000 0.799 202 E CB -0.314 29.492 29.700 0.176 0.000 0.748 202 E HN 0.596 nan 8.360 nan 0.000 0.449 203 I N 1.166 121.797 120.570 0.102 0.000 2.090 203 I HA -0.311 3.859 4.170 -0.000 0.000 0.236 203 I C 2.577 178.729 176.117 0.059 0.000 1.064 203 I CA 1.618 62.953 61.300 0.058 0.000 1.324 203 I CB -0.496 37.522 38.000 0.029 0.000 1.044 203 I HN 0.089 nan 8.210 nan 0.000 0.399 204 S N 0.170 115.917 115.700 0.079 0.000 2.419 204 S HA -0.291 4.179 4.470 -0.000 0.000 0.235 204 S C 2.038 176.700 174.600 0.103 0.000 1.019 204 S CA 1.293 59.543 58.200 0.084 0.000 0.982 204 S CB -0.917 62.344 63.200 0.102 0.000 0.789 204 S HN 0.545 nan 8.310 nan 0.000 0.490 205 Y N 2.705 123.010 120.300 0.007 0.000 2.184 205 Y HA 0.114 4.664 4.550 -0.000 0.000 0.290 205 Y C 2.509 178.349 175.900 -0.100 0.000 1.129 205 Y CA 1.182 59.241 58.100 -0.068 0.000 1.144 205 Y CB -0.419 37.922 38.460 -0.199 0.000 0.995 205 Y HN 0.100 nan 8.280 nan 0.000 0.513 206 R N 0.136 120.478 120.500 -0.262 0.000 2.073 206 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 206 R C 1.922 178.089 176.300 -0.222 0.000 1.134 206 R CA 1.601 57.512 56.100 -0.314 0.000 0.952 206 R CB -0.620 29.609 30.300 -0.119 0.000 0.850 206 R HN 0.364 nan 8.270 nan 0.000 0.433 207 N N 0.704 119.335 118.700 -0.114 0.000 2.094 207 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 207 N C 1.641 177.104 175.510 -0.078 0.000 1.023 207 N CA 1.770 54.778 53.050 -0.070 0.000 0.857 207 N CB -0.318 38.155 38.487 -0.023 0.000 1.013 207 N HN 0.253 nan 8.380 nan 0.000 0.426 208 A N 0.652 123.419 122.820 -0.089 0.000 1.873 208 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 208 A C 2.002 179.522 177.584 -0.107 0.000 1.186 208 A CA 0.926 52.924 52.037 -0.066 0.000 0.616 208 A CB -0.459 18.529 19.000 -0.020 0.000 0.823 208 A HN 0.141 nan 8.150 nan 0.000 0.442 209 I N 0.144 120.588 120.570 -0.210 0.000 2.226 209 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 209 I C 2.917 178.977 176.117 -0.096 0.000 1.100 209 I CA 1.425 62.622 61.300 -0.172 0.000 1.374 209 I CB -1.672 36.153 38.000 -0.293 0.000 1.057 209 I HN 0.363 nan 8.210 nan 0.000 0.413 210 A N 0.798 123.552 122.820 -0.110 0.000 1.877 210 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 210 A C 2.522 180.080 177.584 -0.042 0.000 1.186 210 A CA 1.542 53.539 52.037 -0.066 0.000 0.620 210 A CB -0.597 18.362 19.000 -0.067 0.000 0.822 210 A HN 0.282 nan 8.150 nan 0.000 0.443 211 R N -0.774 119.700 120.500 -0.043 0.000 2.073 211 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 211 R C 1.947 178.235 176.300 -0.021 0.000 1.134 211 R CA 1.374 57.458 56.100 -0.027 0.000 0.952 211 R CB -0.360 29.927 30.300 -0.021 0.000 0.850 211 R HN 0.379 nan 8.270 nan 0.000 0.433 212 L N 0.468 121.675 121.223 -0.027 0.000 2.191 212 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 212 L C 1.841 178.707 176.870 -0.007 0.000 1.103 212 L CA 1.584 56.412 54.840 -0.021 0.000 0.769 212 L CB -0.852 41.185 42.059 -0.037 0.000 0.908 212 L HN 0.171 nan 8.230 nan 0.000 0.438 213 S N -0.675 115.023 115.700 -0.002 0.000 2.522 213 S HA 0.119 4.588 4.470 -0.000 0.000 0.227 213 S C 1.088 175.692 174.600 0.006 0.000 0.986 213 S CA 0.054 58.262 58.200 0.013 0.000 0.929 213 S CB 0.002 63.211 63.200 0.014 0.000 0.769 213 S HN 0.244 nan 8.310 nan 0.000 0.529 214 I N 3.200 123.769 120.570 -0.003 0.000 2.278 214 I HA 0.169 4.339 4.170 -0.000 0.000 0.296 214 I C -0.499 175.618 176.117 -0.001 0.000 1.121 214 I CA -0.096 61.202 61.300 -0.004 0.000 1.267 214 I CB 0.206 38.201 38.000 -0.008 0.000 1.447 214 I HN 0.031 nan 8.210 nan 0.000 0.509 215 L N 5.392 126.617 121.223 0.003 0.000 2.357 215 L HA 0.403 4.743 4.340 -0.000 0.000 0.273 215 L C 0.088 176.959 176.870 0.002 0.000 1.080 215 L CA -0.822 54.021 54.840 0.005 0.000 0.803 215 L CB 0.759 42.825 42.059 0.012 0.000 1.174 215 L HN 0.445 nan 8.230 nan 0.000 0.443 216 D N 0.990 121.391 120.400 0.002 0.000 2.348 216 D HA 0.080 4.720 4.640 -0.000 0.000 0.249 216 D C 0.265 176.567 176.300 0.003 0.000 1.110 216 D CA -0.414 53.586 54.000 0.000 0.000 0.967 216 D CB 1.131 41.930 40.800 -0.002 0.000 1.139 216 D HN 0.409 nan 8.370 nan 0.000 0.466 217 E N 0.644 120.845 120.200 0.002 0.000 2.441 217 E HA -0.064 4.286 4.350 -0.000 0.000 0.210 217 E C 0.885 177.488 176.600 0.005 0.000 1.306 217 E CA 0.196 56.598 56.400 0.004 0.000 1.307 217 E CB -0.292 29.409 29.700 0.002 0.000 1.297 217 E HN 0.597 nan 8.360 nan 0.000 0.440 218 E N -0.661 119.542 120.200 0.005 0.000 2.485 218 E HA 0.057 4.407 4.350 -0.000 0.000 0.213 218 E C 0.038 176.644 176.600 0.009 0.000 0.923 218 E CA -0.364 56.040 56.400 0.006 0.000 1.054 218 E CB 0.043 29.744 29.700 0.003 0.000 1.077 218 E HN 0.067 nan 8.360 nan 0.000 0.509 219 N N 0.000 118.707 118.700 0.011 0.000 1.763 219 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 219 N CA 0.000 53.060 53.050 0.017 0.000 0.885 219 N CB 0.000 38.499 38.487 0.021 0.000 1.341 219 N HN 0.000 nan 8.380 nan 0.000 0.667