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 3kzg_1_B DATA FIRST_RESID 18 DATA SEQUENCE SLNLTIGTSK FNPPFEVWSG NNSSLYGFDI DLXQEICRRL HATCTFEAYI DATA SEQUENCE FDDLFPALKN REVDLVIASX IITDERKKHF IFSLPYXESN SQYITTVDSK DATA SEQUENCE ISTFDDLHGK KIGVRKGTPY ARQVLSENRN NQVIFYELIQ DXLLGLSNNQ DATA SEQUENCE VDASLXDYEA AKYWXASEPY AYKLIGKKYK LIGKKISIGE GYSIXANPDQ DATA SEQUENCE FVLIKKINKI LLEXEADGTY LRLYSEYF 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.595 174.600 -0.009 0.000 1.055 18 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 18 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 19 L N 2.252 123.473 121.223 -0.003 0.000 2.385 19 L HA 0.519 4.859 4.340 0.000 0.000 0.281 19 L C -0.738 176.122 176.870 -0.017 0.000 1.106 19 L CA 0.353 55.188 54.840 -0.007 0.000 0.856 19 L CB -0.938 41.124 42.059 0.006 0.000 1.186 19 L HN 0.689 nan 8.230 nan 0.000 0.453 20 N N 5.562 124.245 118.700 -0.029 0.000 2.342 20 N HA 0.626 5.366 4.740 0.000 0.000 0.293 20 N C -1.380 174.096 175.510 -0.057 0.000 1.026 20 N CA -0.649 52.376 53.050 -0.041 0.000 0.857 20 N CB 1.665 40.131 38.487 -0.036 0.000 1.256 20 N HN 0.485 nan 8.380 nan 0.000 0.484 21 L N 1.573 122.748 121.223 -0.080 0.000 2.365 21 L HA 0.531 4.871 4.340 0.000 0.000 0.273 21 L C -0.423 176.367 176.870 -0.133 0.000 1.000 21 L CA -0.678 54.101 54.840 -0.101 0.000 0.819 21 L CB 2.095 44.085 42.059 -0.114 0.000 1.284 21 L HN 0.488 nan 8.230 nan 0.000 0.418 22 T N 3.744 118.230 114.554 -0.113 0.000 2.770 22 T HA 0.600 4.950 4.350 0.000 0.000 0.283 22 T C -0.356 174.271 174.700 -0.122 0.000 0.988 22 T CA -0.299 61.732 62.100 -0.114 0.000 0.957 22 T CB 1.099 69.933 68.868 -0.056 0.000 0.930 22 T HN 0.144 nan 8.240 nan 0.000 0.443 23 I N 2.764 123.226 120.570 -0.181 0.000 2.378 23 I HA 0.494 4.664 4.170 0.000 0.000 0.291 23 I C 0.909 177.054 176.117 0.046 0.000 0.992 23 I CA -0.325 60.902 61.300 -0.122 0.000 1.154 23 I CB 1.527 39.358 38.000 -0.282 0.000 1.315 23 I HN 0.692 nan 8.210 nan 0.000 0.448 24 G N 3.257 112.078 108.800 0.036 0.000 2.353 24 G HA2 0.556 4.516 3.960 0.000 0.000 0.284 24 G HA3 0.556 4.516 3.960 0.000 0.000 0.284 24 G C -0.488 174.458 174.900 0.075 0.000 1.172 24 G CA -0.118 45.035 45.100 0.088 0.000 0.854 24 G HN 0.529 nan 8.290 nan 0.000 0.485 25 T N -0.370 114.259 114.554 0.125 0.000 2.865 25 T HA 0.635 4.985 4.350 0.000 0.000 0.294 25 T C 0.571 175.301 174.700 0.049 0.000 1.119 25 T CA -0.147 61.992 62.100 0.064 0.000 1.007 25 T CB 1.359 70.260 68.868 0.055 0.000 1.225 25 T HN 0.960 nan 8.240 nan 0.000 0.515 26 S N 1.366 117.109 115.700 0.072 0.000 2.645 26 S HA 0.414 4.884 4.470 0.000 0.000 0.266 26 S C 1.037 175.693 174.600 0.093 0.000 1.258 26 S CA -0.445 57.835 58.200 0.133 0.000 0.990 26 S CB 0.799 64.169 63.200 0.283 0.000 0.967 26 S HN 0.780 nan 8.310 nan 0.000 0.556 27 K N -0.623 119.862 120.400 0.142 0.000 2.167 27 K HA 0.204 4.524 4.320 0.000 0.000 0.203 27 K C -0.469 176.367 176.600 0.392 0.000 1.052 27 K CA 0.833 57.251 56.287 0.218 0.000 0.956 27 K CB -0.019 32.620 32.500 0.231 0.000 0.735 27 K HN 0.596 nan 8.250 nan 0.000 0.451 28 F N 0.868 120.896 119.950 0.130 0.000 3.055 28 F HA 0.246 4.773 4.527 0.000 0.000 0.358 28 F C -1.694 174.173 175.800 0.111 0.000 1.262 28 F CA -1.012 57.055 58.000 0.110 0.000 1.172 28 F CB 1.288 40.376 39.000 0.147 0.000 1.503 28 F HN -0.211 nan 8.300 nan 0.000 0.621 29 N N 6.772 125.277 118.700 -0.326 0.000 2.805 29 N HA 0.261 5.001 4.740 0.000 0.000 0.216 29 N C -3.232 172.087 175.510 -0.319 0.000 1.447 29 N CA -1.299 51.626 53.050 -0.208 0.000 0.785 29 N CB 1.609 40.090 38.487 -0.011 0.000 1.458 29 N HN 0.118 nan 8.380 nan 0.000 0.547 30 P HA 0.196 nan 4.420 nan 0.000 0.269 30 P C -2.200 174.623 177.300 -0.796 0.000 1.209 30 P CA -0.728 61.805 63.100 -0.945 0.000 0.776 30 P CB 0.970 31.694 31.700 -1.626 0.000 0.876 31 P HA 0.049 nan 4.420 nan 0.000 0.257 31 P C 1.033 178.044 177.300 -0.481 0.000 1.281 31 P CA 0.232 62.993 63.100 -0.565 0.000 0.826 31 P CB -0.089 31.385 31.700 -0.375 0.000 1.237 32 F N 1.829 121.638 119.950 -0.235 0.000 2.113 32 F HA -0.040 4.487 4.527 0.000 0.000 0.297 32 F C 1.502 177.165 175.800 -0.228 0.000 1.103 32 F CA 1.153 59.061 58.000 -0.153 0.000 1.248 32 F CB -0.215 38.710 39.000 -0.125 0.000 0.999 32 F HN 0.024 nan 8.300 nan 0.000 0.475 33 E N -0.779 119.351 120.200 -0.116 0.000 2.388 33 E HA 0.479 4.829 4.350 0.000 0.000 0.282 33 E C -1.762 174.627 176.600 -0.351 0.000 1.026 33 E CA -0.625 55.630 56.400 -0.242 0.000 0.820 33 E CB 1.910 31.516 29.700 -0.157 0.000 1.226 33 E HN -0.154 nan 8.360 nan 0.000 0.432 34 V N 2.179 121.796 119.914 -0.494 0.000 2.612 34 V HA 0.356 4.476 4.120 0.000 0.000 0.301 34 V C -1.506 174.472 176.094 -0.192 0.000 1.059 34 V CA -0.685 61.362 62.300 -0.422 0.000 0.886 34 V CB 1.617 32.949 31.823 -0.817 0.000 1.007 34 V HN 0.776 nan 8.190 nan 0.000 0.426 35 W N 4.178 125.436 121.300 -0.071 0.000 2.291 35 W HA 0.498 5.158 4.660 0.000 0.000 0.312 35 W C 0.850 177.403 176.519 0.057 0.000 1.061 35 W CA -0.307 57.026 57.345 -0.019 0.000 1.296 35 W CB 1.944 31.408 29.460 0.007 0.000 1.223 35 W HN 0.559 nan 8.180 nan 0.000 0.421 36 S N 3.495 119.004 115.700 -0.319 0.000 2.558 36 S HA 0.448 4.918 4.470 0.000 0.000 0.217 36 S C 0.551 174.756 174.600 -0.658 0.000 0.975 36 S CA 0.687 58.693 58.200 -0.323 0.000 0.912 36 S CB -0.098 63.043 63.200 -0.100 0.000 0.776 36 S HN 0.834 nan 8.310 nan 0.000 0.526 37 G N 0.950 108.902 108.800 -1.413 0.000 2.368 37 G HA2 0.061 4.021 3.960 0.000 0.000 0.302 37 G HA3 0.061 4.021 3.960 0.000 0.000 0.302 37 G C -0.267 174.053 174.900 -0.968 0.000 1.329 37 G CA -0.697 43.604 45.100 -1.331 0.000 0.935 37 G HN 0.088 nan 8.290 nan 0.000 0.590 38 N N 0.311 118.828 118.700 -0.305 0.000 1.997 38 N HA -0.129 4.611 4.740 0.000 0.000 0.198 38 N C 1.716 177.272 175.510 0.076 0.000 1.070 38 N CA 1.413 54.551 53.050 0.146 0.000 0.864 38 N CB -0.118 38.452 38.487 0.138 0.000 1.066 38 N HN 0.478 nan 8.380 nan 0.000 0.425 39 N N 0.948 119.653 118.700 0.008 0.000 2.535 39 N HA 0.031 4.771 4.740 0.000 0.000 0.203 39 N C -1.034 174.463 175.510 -0.021 0.000 1.301 39 N CA 0.147 53.205 53.050 0.013 0.000 0.859 39 N CB -0.110 38.379 38.487 0.004 0.000 1.055 39 N HN 0.146 nan 8.380 nan 0.000 0.457 40 S N -0.947 114.709 115.700 -0.074 0.000 2.549 40 S HA 0.277 4.747 4.470 0.000 0.000 0.297 40 S C -0.110 174.471 174.600 -0.032 0.000 1.115 40 S CA -0.650 57.486 58.200 -0.107 0.000 1.059 40 S CB 2.228 65.275 63.200 -0.256 0.000 1.046 40 S HN 0.164 nan 8.310 nan 0.000 0.506 41 S N 1.015 116.727 115.700 0.021 0.000 2.632 41 S HA 0.592 5.062 4.470 0.000 0.000 0.267 41 S C -0.554 174.125 174.600 0.131 0.000 1.276 41 S CA -0.612 57.645 58.200 0.094 0.000 0.998 41 S CB 0.108 63.364 63.200 0.093 0.000 0.953 41 S HN 0.553 nan 8.310 nan 0.000 0.547 42 L N 3.088 124.395 121.223 0.141 0.000 2.334 42 L HA 0.621 4.961 4.340 0.000 0.000 0.276 42 L C -1.175 175.727 176.870 0.053 0.000 1.014 42 L CA -0.852 54.029 54.840 0.068 0.000 0.815 42 L CB 1.389 43.427 42.059 -0.034 0.000 1.268 42 L HN 0.855 nan 8.230 nan 0.000 0.428 43 Y N 1.286 121.553 120.300 -0.056 0.000 2.588 43 Y HA 0.942 5.492 4.550 0.000 0.000 0.343 43 Y C -0.275 175.583 175.900 -0.071 0.000 1.065 43 Y CA -0.852 57.214 58.100 -0.056 0.000 1.038 43 Y CB 1.897 40.349 38.460 -0.013 0.000 1.297 43 Y HN 0.697 nan 8.280 nan 0.000 0.467 44 G N 0.810 109.681 108.800 0.118 0.000 2.347 44 G HA2 0.049 4.009 3.960 0.000 0.000 0.321 44 G HA3 0.049 4.009 3.960 0.000 0.000 0.321 44 G C -0.872 173.847 174.900 -0.302 0.000 1.412 44 G CA -0.443 44.623 45.100 -0.057 0.000 0.990 44 G HN 1.030 nan 8.290 nan 0.000 0.637 45 F N 0.685 120.026 119.950 -1.014 0.000 2.095 45 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 45 F C 2.197 177.780 175.800 -0.361 0.000 1.104 45 F CA 2.752 60.132 58.000 -1.034 0.000 1.232 45 F CB 0.021 38.410 39.000 -1.017 0.000 0.987 45 F HN 0.431 nan 8.300 nan 0.000 0.475 46 D N 0.539 120.784 120.400 -0.259 0.000 2.123 46 D HA -0.187 4.453 4.640 0.000 0.000 0.196 46 D C 2.457 178.581 176.300 -0.294 0.000 0.992 46 D CA 1.493 55.331 54.000 -0.271 0.000 0.833 46 D CB -0.306 40.483 40.800 -0.017 0.000 0.954 46 D HN 0.228 nan 8.370 nan 0.000 0.455 47 I N 1.545 121.938 120.570 -0.295 0.000 2.099 47 I HA -0.229 3.941 4.170 0.000 0.000 0.239 47 I C 1.829 177.880 176.117 -0.110 0.000 1.066 47 I CA 1.348 62.457 61.300 -0.317 0.000 1.324 47 I CB -1.219 36.556 38.000 -0.376 0.000 1.037 47 I HN -0.020 nan 8.210 nan 0.000 0.401 48 D N 0.842 121.153 120.400 -0.148 0.000 2.123 48 D HA -0.112 4.528 4.640 0.000 0.000 0.196 48 D C 1.360 177.567 176.300 -0.155 0.000 0.992 48 D CA 0.601 54.550 54.000 -0.087 0.000 0.833 48 D CB -0.457 40.332 40.800 -0.019 0.000 0.954 48 D HN 0.129 nan 8.370 nan 0.000 0.455 52 E N 2.005 122.209 120.200 0.007 0.000 2.051 52 E HA -0.050 4.300 4.350 0.000 0.000 0.192 52 E C 1.622 178.217 176.600 -0.009 0.000 0.991 52 E CA 1.592 57.995 56.400 0.005 0.000 0.799 52 E CB -0.115 29.589 29.700 0.007 0.000 0.748 52 E HN 0.402 nan 8.360 nan 0.000 0.449 53 I N -0.126 120.432 120.570 -0.020 0.000 2.208 53 I HA -0.355 3.815 4.170 0.000 0.000 0.245 53 I C 2.317 178.405 176.117 -0.048 0.000 1.097 53 I CA 0.938 62.220 61.300 -0.029 0.000 1.363 53 I CB -0.289 37.694 38.000 -0.029 0.000 1.051 53 I HN 0.269 nan 8.210 nan 0.000 0.413 54 C N 0.470 119.741 119.300 -0.049 0.000 2.440 54 C HA -0.103 4.357 4.460 0.000 0.000 0.278 54 C C 2.893 177.856 174.990 -0.045 0.000 1.295 54 C CA 0.604 59.586 59.018 -0.059 0.000 1.738 54 C CB -1.164 26.529 27.740 -0.079 0.000 1.987 54 C HN 0.424 nan 8.230 nan 0.000 0.492 55 R N 0.609 121.095 120.500 -0.023 0.000 2.083 55 R HA -0.127 4.213 4.340 0.000 0.000 0.237 55 R C 2.369 178.635 176.300 -0.056 0.000 1.137 55 R CA 1.441 57.543 56.100 0.003 0.000 0.951 55 R CB -0.322 29.990 30.300 0.021 0.000 0.851 55 R HN 0.565 nan 8.270 nan 0.000 0.434 56 R N 0.391 120.829 120.500 -0.103 0.000 2.193 56 R HA -0.053 4.287 4.340 0.000 0.000 0.229 56 R C 1.983 178.044 176.300 -0.398 0.000 1.110 56 R CA 0.865 56.839 56.100 -0.210 0.000 0.988 56 R CB -0.135 30.101 30.300 -0.106 0.000 0.871 56 R HN 0.240 nan 8.270 nan 0.000 0.458 57 L N -0.940 120.129 121.223 -0.257 0.000 2.509 57 L HA 0.052 4.392 4.340 0.000 0.000 0.222 57 L C -0.167 176.604 176.870 -0.165 0.000 1.123 57 L CA 0.317 55.029 54.840 -0.214 0.000 0.856 57 L CB -0.214 41.787 42.059 -0.096 0.000 0.985 57 L HN 0.391 nan 8.230 nan 0.000 0.456 58 H N -1.498 117.566 119.070 -0.011 0.000 2.880 58 H HA -0.115 4.441 4.556 0.000 0.000 0.304 58 H C 0.113 175.429 175.328 -0.020 0.000 1.259 58 H CA 0.011 56.051 56.048 -0.012 0.000 1.153 58 H CB -1.246 28.511 29.762 -0.008 0.000 1.395 58 H HN 0.454 nan 8.280 nan 0.000 0.420 59 A N 0.997 123.847 122.820 0.050 0.000 2.374 59 A HA 0.647 4.967 4.320 0.000 0.000 0.317 59 A C 0.671 178.245 177.584 -0.015 0.000 1.094 59 A CA -0.091 51.950 52.037 0.005 0.000 0.765 59 A CB 0.975 19.957 19.000 -0.029 0.000 1.268 59 A HN 0.396 nan 8.150 nan 0.000 0.438 60 T N -1.615 112.924 114.554 -0.025 0.000 2.898 60 T HA 0.389 4.739 4.350 0.000 0.000 0.301 60 T C 0.015 174.664 174.700 -0.085 0.000 1.049 60 T CA -0.392 61.685 62.100 -0.038 0.000 1.095 60 T CB 0.836 69.686 68.868 -0.030 0.000 0.976 60 T HN 1.130 nan 8.240 nan 0.000 0.539 61 C N 3.388 122.622 119.300 -0.110 0.000 2.316 61 C HA 0.658 5.118 4.460 0.000 0.000 0.324 61 C C -0.137 174.693 174.990 -0.268 0.000 1.226 61 C CA -0.286 58.592 59.018 -0.234 0.000 1.450 61 C CB -0.527 27.067 27.740 -0.243 0.000 2.123 61 C HN 1.027 nan 8.230 nan 0.000 0.454 62 T N 6.589 120.959 114.554 -0.307 0.000 2.815 62 T HA 0.503 4.853 4.350 0.000 0.000 0.289 62 T C -0.690 173.847 174.700 -0.272 0.000 1.000 62 T CA 0.017 61.998 62.100 -0.198 0.000 0.958 62 T CB 0.393 69.209 68.868 -0.086 0.000 0.944 62 T HN 0.477 nan 8.240 nan 0.000 0.442 63 F N 2.194 122.144 119.950 0.001 0.000 2.379 63 F HA 0.514 5.041 4.527 0.000 0.000 0.332 63 F C 0.986 176.759 175.800 -0.045 0.000 1.096 63 F CA -0.734 57.258 58.000 -0.013 0.000 1.105 63 F CB 1.008 40.008 39.000 -0.000 0.000 1.189 63 F HN 0.279 nan 8.300 nan 0.000 0.515 64 E N 1.564 121.843 120.200 0.132 0.000 2.241 64 E HA 0.485 4.835 4.350 0.000 0.000 0.263 64 E C -1.031 175.479 176.600 -0.151 0.000 0.882 64 E CA -0.715 55.639 56.400 -0.076 0.000 0.769 64 E CB 2.000 31.658 29.700 -0.070 0.000 1.185 64 E HN 0.601 nan 8.360 nan 0.000 0.415 65 A N 3.634 126.174 122.820 -0.467 0.000 2.331 65 A HA 0.622 4.942 4.320 0.000 0.000 0.283 65 A C -1.071 176.204 177.584 -0.515 0.000 1.142 65 A CA -0.096 51.632 52.037 -0.516 0.000 0.812 65 A CB 0.234 18.600 19.000 -1.057 0.000 1.074 65 A HN 0.532 nan 8.150 nan 0.000 0.497 66 Y N 0.709 120.864 120.300 -0.240 0.000 2.545 66 Y HA 0.449 4.999 4.550 0.000 0.000 0.348 66 Y C 0.341 176.198 175.900 -0.071 0.000 1.002 66 Y CA -0.677 57.325 58.100 -0.164 0.000 1.039 66 Y CB 1.678 40.045 38.460 -0.154 0.000 1.271 66 Y HN 0.582 nan 8.280 nan 0.000 0.467 67 I N 3.035 123.705 120.570 0.167 0.000 2.710 67 I HA -0.184 3.986 4.170 0.000 0.000 0.286 67 I C 1.233 177.465 176.117 0.193 0.000 1.181 67 I CA 0.444 61.850 61.300 0.178 0.000 1.430 67 I CB 0.337 38.432 38.000 0.159 0.000 1.367 67 I HN 0.749 nan 8.210 nan 0.000 0.577 68 F N 4.869 124.871 119.950 0.087 0.000 2.048 68 F HA -0.371 4.156 4.527 0.000 0.000 0.296 68 F C 2.088 177.918 175.800 0.049 0.000 1.109 68 F CA 2.633 60.662 58.000 0.048 0.000 1.214 68 F CB -0.216 38.838 39.000 0.091 0.000 0.963 68 F HN 0.631 nan 8.300 nan 0.000 0.491 69 D N -0.361 120.177 120.400 0.231 0.000 2.221 69 D HA -0.177 4.463 4.640 0.000 0.000 0.204 69 D C 1.567 177.930 176.300 0.105 0.000 0.982 69 D CA 1.455 55.589 54.000 0.223 0.000 0.857 69 D CB -0.326 40.611 40.800 0.228 0.000 0.934 69 D HN 0.319 nan 8.370 nan 0.000 0.475 70 D N -0.744 119.663 120.400 0.012 0.000 2.312 70 D HA -0.039 4.601 4.640 0.000 0.000 0.211 70 D C 1.975 178.080 176.300 -0.325 0.000 0.964 70 D CA 0.186 54.158 54.000 -0.046 0.000 0.877 70 D CB -0.054 40.806 40.800 0.100 0.000 0.924 70 D HN 0.330 nan 8.370 nan 0.000 0.515 71 L N -0.486 120.421 121.223 -0.527 0.000 2.083 71 L HA -0.151 4.189 4.340 0.000 0.000 0.209 71 L C 1.953 178.395 176.870 -0.714 0.000 1.083 71 L CA 0.805 55.155 54.840 -0.817 0.000 0.752 71 L CB -0.357 41.117 42.059 -0.976 0.000 0.899 71 L HN 0.002 nan 8.230 nan 0.000 0.433 72 F N 0.231 119.976 119.950 -0.342 0.000 2.075 72 F HA -0.116 4.411 4.527 -0.000 0.000 0.297 72 F C -0.042 175.733 175.800 -0.042 0.000 1.113 72 F CA 1.211 59.105 58.000 -0.175 0.000 1.218 72 F CB -2.361 36.592 39.000 -0.079 0.000 0.984 72 F HN 0.109 nan 8.300 nan 0.000 0.472 73 P HA -0.127 nan 4.420 nan 0.000 0.218 73 P C 1.373 178.640 177.300 -0.054 0.000 1.149 73 P CA 2.034 65.153 63.100 0.033 0.000 0.817 73 P CB -0.207 31.505 31.700 0.020 0.000 0.785 74 A N 0.308 123.008 122.820 -0.200 0.000 1.877 74 A HA -0.179 4.141 4.320 0.000 0.000 0.216 74 A C 2.250 179.721 177.584 -0.189 0.000 1.186 74 A CA 1.708 53.571 52.037 -0.291 0.000 0.620 74 A CB -1.654 16.834 19.000 -0.853 0.000 0.822 74 A HN 0.188 nan 8.150 nan 0.000 0.443 75 L N -0.490 120.621 121.223 -0.187 0.000 2.027 75 L HA -0.098 4.242 4.340 0.000 0.000 0.206 75 L C 2.129 179.017 176.870 0.030 0.000 1.074 75 L CA 2.075 56.869 54.840 -0.076 0.000 0.745 75 L CB -0.538 41.480 42.059 -0.068 0.000 0.898 75 L HN 0.157 nan 8.230 nan 0.000 0.433 76 K N -0.165 120.291 120.400 0.094 0.000 2.103 76 K HA -0.177 4.143 4.320 0.000 0.000 0.207 76 K C 1.661 178.256 176.600 -0.009 0.000 1.048 76 K CA 1.391 57.704 56.287 0.044 0.000 0.930 76 K CB -0.632 31.891 32.500 0.037 0.000 0.716 76 K HN 0.374 nan 8.250 nan 0.000 0.444 77 N N 0.867 119.559 118.700 -0.014 0.000 2.370 77 N HA -0.043 4.697 4.740 0.000 0.000 0.198 77 N C -0.566 174.933 175.510 -0.018 0.000 1.156 77 N CA 0.053 53.092 53.050 -0.018 0.000 0.839 77 N CB 0.001 38.480 38.487 -0.013 0.000 0.989 77 N HN -0.066 nan 8.380 nan 0.000 0.468 78 R N -0.311 120.176 120.500 -0.022 0.000 3.516 78 R HA -0.193 4.147 4.340 0.000 0.000 0.271 78 R C 0.526 176.815 176.300 -0.018 0.000 1.098 78 R CA 0.884 56.970 56.100 -0.024 0.000 0.732 78 R CB -2.268 28.018 30.300 -0.023 0.000 1.152 78 R HN 0.516 nan 8.270 nan 0.000 0.455 79 E N -0.696 119.495 120.200 -0.015 0.000 2.285 79 E HA 0.002 4.352 4.350 0.000 0.000 0.194 79 E C 0.788 177.402 176.600 0.023 0.000 0.997 79 E CA 1.205 57.619 56.400 0.023 0.000 0.845 79 E CB 0.345 30.089 29.700 0.074 0.000 0.782 79 E HN 0.346 nan 8.360 nan 0.000 0.491 80 V N -2.643 117.259 119.914 -0.020 0.000 3.078 80 V HA 0.268 4.388 4.120 0.000 0.000 0.311 80 V C -0.009 176.053 176.094 -0.053 0.000 1.138 80 V CA -0.912 61.370 62.300 -0.030 0.000 1.007 80 V CB 2.152 33.953 31.823 -0.036 0.000 1.045 80 V HN -0.195 nan 8.190 nan 0.000 0.432 81 D N 1.045 121.410 120.400 -0.059 0.000 2.213 81 D HA 0.265 4.905 4.640 0.000 0.000 0.205 81 D C 0.330 176.589 176.300 -0.068 0.000 0.961 81 D CA 1.333 55.295 54.000 -0.063 0.000 0.853 81 D CB 0.643 41.402 40.800 -0.068 0.000 0.967 81 D HN 0.466 nan 8.370 nan 0.000 0.496 82 L N -0.313 120.863 121.223 -0.079 0.000 2.479 82 L HA 0.463 4.803 4.340 0.000 0.000 0.255 82 L C -1.076 175.735 176.870 -0.097 0.000 1.026 82 L CA -0.933 53.859 54.840 -0.081 0.000 0.842 82 L CB 3.163 45.185 42.059 -0.062 0.000 1.444 82 L HN -0.385 nan 8.230 nan 0.000 0.409 83 V N 2.118 121.964 119.914 -0.113 0.000 2.577 83 V HA 0.527 4.647 4.120 0.000 0.000 0.303 83 V C -0.891 175.175 176.094 -0.047 0.000 1.042 83 V CA -0.411 61.807 62.300 -0.138 0.000 0.872 83 V CB 2.324 33.959 31.823 -0.313 0.000 0.998 83 V HN 0.545 nan 8.190 nan 0.000 0.423 84 I N 4.289 124.869 120.570 0.016 0.000 2.468 84 I HA 0.817 4.987 4.170 0.000 0.000 0.285 84 I C -0.290 175.872 176.117 0.076 0.000 1.039 84 I CA -0.363 60.992 61.300 0.092 0.000 1.074 84 I CB 1.458 39.516 38.000 0.098 0.000 1.228 84 I HN 0.760 nan 8.210 nan 0.000 0.436 85 A N 5.724 128.598 122.820 0.091 0.000 2.913 85 A HA 0.500 4.820 4.320 0.000 0.000 0.284 85 A C 0.206 177.820 177.584 0.049 0.000 1.273 85 A CA 0.126 52.214 52.037 0.085 0.000 0.899 85 A CB -0.202 18.862 19.000 0.106 0.000 1.444 85 A HN 1.367 nan 8.150 nan 0.000 0.586 89 I N 5.121 125.361 120.570 -0.550 0.000 2.517 89 I HA 0.219 4.389 4.170 0.000 0.000 0.285 89 I C 0.492 176.354 176.117 -0.425 0.000 1.106 89 I CA 0.580 61.356 61.300 -0.873 0.000 1.402 89 I CB 0.658 38.216 38.000 -0.736 0.000 1.399 89 I HN 0.646 nan 8.210 nan 0.000 0.535 90 T N 0.348 114.726 114.554 -0.293 0.000 2.883 90 T HA 0.277 4.627 4.350 0.000 0.000 0.296 90 T C 0.505 175.165 174.700 -0.065 0.000 1.117 90 T CA -0.872 61.146 62.100 -0.136 0.000 1.006 90 T CB 2.116 70.934 68.868 -0.082 0.000 1.191 90 T HN 0.400 nan 8.240 nan 0.000 0.508 91 D N 0.667 121.036 120.400 -0.052 0.000 2.123 91 D HA -0.090 4.550 4.640 0.000 0.000 0.196 91 D C 1.688 177.968 176.300 -0.032 0.000 0.992 91 D CA 1.468 55.449 54.000 -0.032 0.000 0.833 91 D CB 0.044 40.821 40.800 -0.037 0.000 0.954 91 D HN 0.681 nan 8.370 nan 0.000 0.455 92 E N 0.375 120.550 120.200 -0.042 0.000 2.051 92 E HA -0.106 4.244 4.350 0.000 0.000 0.192 92 E C 2.156 178.705 176.600 -0.085 0.000 0.991 92 E CA 0.850 57.203 56.400 -0.078 0.000 0.799 92 E CB 0.015 29.683 29.700 -0.053 0.000 0.748 92 E HN 0.067 nan 8.360 nan 0.000 0.449 93 R N 0.605 121.147 120.500 0.071 0.000 2.115 93 R HA 0.006 4.346 4.340 0.000 0.000 0.230 93 R C 1.997 178.527 176.300 0.382 0.000 1.111 93 R CA 0.897 57.172 56.100 0.292 0.000 0.976 93 R CB -0.324 30.251 30.300 0.457 0.000 0.870 93 R HN 0.178 nan 8.270 nan 0.000 0.445 94 K N 0.707 121.295 120.400 0.314 0.000 2.280 94 K HA -0.093 4.227 4.320 0.000 0.000 0.202 94 K C 1.868 178.526 176.600 0.096 0.000 1.047 94 K CA 1.011 57.478 56.287 0.300 0.000 0.942 94 K CB 0.038 32.660 32.500 0.203 0.000 0.739 94 K HN 0.136 nan 8.250 nan 0.000 0.457 95 K N -0.246 120.107 120.400 -0.078 0.000 2.217 95 K HA -0.090 4.230 4.320 0.000 0.000 0.202 95 K C 1.262 177.780 176.600 -0.137 0.000 1.051 95 K CA 0.923 57.096 56.287 -0.191 0.000 0.952 95 K CB 0.100 32.368 32.500 -0.387 0.000 0.736 95 K HN 0.289 nan 8.250 nan 0.000 0.453 96 H N -1.960 117.079 119.070 -0.053 0.000 2.874 96 H HA 0.239 4.795 4.556 0.000 0.000 0.264 96 H C -0.076 174.852 175.328 -0.667 0.000 1.007 96 H CA 0.062 55.895 56.048 -0.360 0.000 1.207 96 H CB 0.425 29.896 29.762 -0.486 0.000 1.487 96 H HN -0.051 nan 8.280 nan 0.000 0.505 97 F N 0.281 120.256 119.950 0.043 0.000 2.675 97 F HA 0.459 4.986 4.527 0.000 0.000 0.324 97 F C 0.085 175.783 175.800 -0.170 0.000 1.106 97 F CA -1.450 56.481 58.000 -0.114 0.000 0.970 97 F CB 1.829 40.662 39.000 -0.279 0.000 1.385 97 F HN -0.245 nan 8.300 nan 0.000 0.489 98 I N -1.277 119.266 120.570 -0.046 0.000 2.910 98 I HA 0.765 4.935 4.170 0.000 0.000 0.310 98 I C -1.691 174.250 176.117 -0.293 0.000 1.043 98 I CA -0.844 60.439 61.300 -0.029 0.000 1.053 98 I CB 2.357 40.400 38.000 0.071 0.000 1.242 98 I HN 0.355 nan 8.210 nan 0.000 0.452 99 F N 0.886 120.902 119.950 0.109 0.000 2.588 99 F HA 0.542 5.069 4.527 -0.000 0.000 0.314 99 F C 0.628 176.478 175.800 0.084 0.000 1.069 99 F CA -0.536 57.517 58.000 0.089 0.000 0.931 99 F CB 2.328 41.370 39.000 0.070 0.000 1.260 99 F HN 0.708 nan 8.300 nan 0.000 0.465 100 S N 1.546 117.419 115.700 0.288 0.000 2.652 100 S HA 0.597 5.067 4.470 0.000 0.000 0.267 100 S C -0.229 174.487 174.600 0.195 0.000 1.201 100 S CA -0.887 57.434 58.200 0.202 0.000 0.996 100 S CB 0.444 63.757 63.200 0.189 0.000 1.054 100 S HN 0.538 nan 8.310 nan 0.000 0.561 101 L N 2.285 123.593 121.223 0.143 0.000 2.485 101 L HA 0.288 4.628 4.340 0.000 0.000 0.275 101 L C -1.804 175.140 176.870 0.123 0.000 1.207 101 L CA -1.679 53.221 54.840 0.101 0.000 0.855 101 L CB -0.134 41.966 42.059 0.069 0.000 1.114 101 L HN 0.552 nan 8.230 nan 0.000 0.485 102 P HA 0.046 nan 4.420 nan 0.000 0.271 102 P C -1.298 176.052 177.300 0.083 0.000 1.218 102 P CA -0.020 63.082 63.100 0.003 0.000 0.780 102 P CB 0.452 32.094 31.700 -0.095 0.000 0.901 106 S N 2.872 118.290 115.700 -0.470 0.000 2.442 106 S HA 0.699 5.169 4.470 0.000 0.000 0.297 106 S C -0.461 173.975 174.600 -0.274 0.000 1.131 106 S CA -0.724 57.041 58.200 -0.726 0.000 1.092 106 S CB 0.807 63.442 63.200 -0.942 0.000 0.998 106 S HN 0.481 nan 8.310 nan 0.000 0.478 107 N N 0.691 119.341 118.700 -0.084 0.000 2.277 107 N HA 0.604 5.344 4.740 0.000 0.000 0.286 107 N C -1.003 174.591 175.510 0.140 0.000 1.140 107 N CA -0.757 52.300 53.050 0.011 0.000 0.799 107 N CB 2.317 40.771 38.487 -0.054 0.000 1.596 107 N HN 0.756 nan 8.380 nan 0.000 0.473 108 S N 0.395 116.128 115.700 0.055 0.000 2.747 108 S HA 0.744 5.214 4.470 0.000 0.000 0.300 108 S C -0.836 173.741 174.600 -0.038 0.000 1.121 108 S CA -0.592 57.561 58.200 -0.079 0.000 0.995 108 S CB 2.052 65.042 63.200 -0.350 0.000 1.113 108 S HN 0.572 nan 8.310 nan 0.000 0.547 109 Q N -0.393 119.324 119.800 -0.138 0.000 2.327 109 Q HA 0.449 4.789 4.340 0.000 0.000 0.265 109 Q C -2.480 173.451 176.000 -0.114 0.000 0.993 109 Q CA -0.377 55.428 55.803 0.005 0.000 0.885 109 Q CB 1.022 29.875 28.738 0.192 0.000 1.379 109 Q HN 0.722 nan 8.270 nan 0.000 0.408 110 Y N 2.957 123.295 120.300 0.063 0.000 2.319 110 Y HA 0.580 5.130 4.550 0.000 0.000 0.328 110 Y C 0.028 175.934 175.900 0.011 0.000 1.133 110 Y CA -0.150 57.969 58.100 0.033 0.000 1.265 110 Y CB 1.102 39.622 38.460 0.100 0.000 1.218 110 Y HN 0.682 nan 8.280 nan 0.000 0.508 111 I N 1.830 122.481 120.570 0.135 0.000 2.769 111 I HA 0.548 4.718 4.170 0.000 0.000 0.298 111 I C -0.813 175.338 176.117 0.056 0.000 1.128 111 I CA -0.145 61.190 61.300 0.057 0.000 1.031 111 I CB 2.312 40.282 38.000 -0.051 0.000 1.235 111 I HN 0.651 nan 8.210 nan 0.000 0.423 112 T N 2.638 117.246 114.554 0.090 0.000 2.754 112 T HA 0.449 4.799 4.350 0.000 0.000 0.296 112 T C -0.799 174.033 174.700 0.220 0.000 1.205 112 T CA -0.139 62.031 62.100 0.118 0.000 1.009 112 T CB 1.433 70.350 68.868 0.082 0.000 1.368 112 T HN 0.751 nan 8.240 nan 0.000 0.509 113 T N 0.442 115.106 114.554 0.184 0.000 2.926 113 T HA 0.232 4.582 4.350 0.000 0.000 0.307 113 T C 1.573 176.315 174.700 0.071 0.000 1.059 113 T CA -0.003 62.179 62.100 0.136 0.000 1.122 113 T CB 0.925 69.825 68.868 0.053 0.000 0.972 113 T HN 0.525 nan 8.240 nan 0.000 0.545 114 V N 1.396 121.322 119.914 0.020 0.000 2.469 114 V HA -0.153 3.967 4.120 0.000 0.000 0.251 114 V C 1.658 177.756 176.094 0.007 0.000 1.064 114 V CA 2.206 64.514 62.300 0.013 0.000 1.066 114 V CB -0.751 31.061 31.823 -0.018 0.000 0.667 114 V HN 0.923 nan 8.190 nan 0.000 0.461 115 D N -0.103 120.296 120.400 -0.001 0.000 2.347 115 D HA 0.071 4.711 4.640 0.000 0.000 0.213 115 D C 1.263 177.568 176.300 0.009 0.000 0.985 115 D CA 0.661 54.661 54.000 0.000 0.000 0.879 115 D CB -0.039 40.756 40.800 -0.007 0.000 0.919 115 D HN 0.476 nan 8.370 nan 0.000 0.526 116 S N 0.731 116.442 115.700 0.018 0.000 2.558 116 S HA -0.047 4.423 4.470 0.000 0.000 0.288 116 S C 1.409 176.017 174.600 0.014 0.000 1.318 116 S CA -0.254 57.959 58.200 0.021 0.000 1.056 116 S CB 0.724 63.944 63.200 0.033 0.000 0.853 116 S HN -0.115 nan 8.310 nan 0.000 0.505 117 K N 3.088 123.495 120.400 0.012 0.000 2.365 117 K HA 0.124 4.444 4.320 0.000 0.000 0.199 117 K C 0.527 177.130 176.600 0.006 0.000 1.045 117 K CA 0.461 56.753 56.287 0.008 0.000 0.962 117 K CB -0.401 32.105 32.500 0.009 0.000 0.759 117 K HN 0.653 nan 8.250 nan 0.000 0.469 118 I N 1.818 122.392 120.570 0.007 0.000 2.648 118 I HA -0.130 4.040 4.170 0.000 0.000 0.284 118 I C 1.135 177.245 176.117 -0.011 0.000 1.153 118 I CA 0.426 61.725 61.300 -0.002 0.000 1.426 118 I CB 0.664 38.662 38.000 -0.003 0.000 1.381 118 I HN 0.074 nan 8.210 nan 0.000 0.571 119 S N 1.433 117.117 115.700 -0.027 0.000 2.615 119 S HA 0.150 4.620 4.470 0.000 0.000 0.277 119 S C 0.281 174.829 174.600 -0.086 0.000 1.068 119 S CA -0.014 58.161 58.200 -0.042 0.000 1.315 119 S CB 0.374 63.558 63.200 -0.027 0.000 1.193 119 S HN 0.736 nan 8.310 nan 0.000 0.656 120 T N -1.639 112.861 114.554 -0.090 0.000 2.812 120 T HA 0.697 5.047 4.350 0.000 0.000 0.294 120 T C 0.058 174.696 174.700 -0.103 0.000 1.159 120 T CA -0.634 61.378 62.100 -0.147 0.000 1.008 120 T CB 0.254 69.084 68.868 -0.064 0.000 1.289 120 T HN -0.175 nan 8.240 nan 0.000 0.514 121 F N 1.191 121.110 119.950 -0.051 0.000 2.134 121 F HA -0.003 4.524 4.527 0.000 0.000 0.299 121 F C 2.301 178.062 175.800 -0.065 0.000 1.097 121 F CA 1.249 59.183 58.000 -0.111 0.000 1.264 121 F CB -0.783 38.174 39.000 -0.073 0.000 1.001 121 F HN 0.599 nan 8.300 nan 0.000 0.479 122 D N 0.049 120.589 120.400 0.234 0.000 2.182 122 D HA -0.166 4.474 4.640 0.000 0.000 0.201 122 D C 1.576 178.036 176.300 0.266 0.000 0.986 122 D CA 1.351 55.532 54.000 0.301 0.000 0.847 122 D CB -0.360 40.538 40.800 0.164 0.000 0.942 122 D HN 0.331 nan 8.370 nan 0.000 0.467 123 D N 0.319 120.787 120.400 0.113 0.000 2.310 123 D HA -0.046 4.594 4.640 0.000 0.000 0.212 123 D C 2.164 178.488 176.300 0.040 0.000 0.965 123 D CA 0.140 54.179 54.000 0.064 0.000 0.879 123 D CB 0.060 40.871 40.800 0.018 0.000 0.921 123 D HN 0.299 nan 8.370 nan 0.000 0.510 124 L N 0.320 121.538 121.223 -0.009 0.000 2.395 124 L HA -0.045 4.295 4.340 0.000 0.000 0.218 124 L C 0.952 177.767 176.870 -0.091 0.000 1.130 124 L CA 0.336 55.111 54.840 -0.108 0.000 0.826 124 L CB -0.331 41.561 42.059 -0.278 0.000 0.941 124 L HN 0.042 nan 8.230 nan 0.000 0.451 125 H N 1.010 120.059 119.070 -0.036 0.000 3.125 125 H HA -0.025 4.531 4.556 0.000 0.000 0.310 125 H C 1.225 176.544 175.328 -0.015 0.000 0.980 125 H CA 1.152 57.187 56.048 -0.023 0.000 1.422 125 H CB 0.585 30.338 29.762 -0.014 0.000 1.432 125 H HN 0.336 nan 8.280 nan 0.000 0.577 126 G N 3.193 112.038 108.800 0.076 0.000 2.153 126 G HA2 -0.248 3.712 3.960 0.000 0.000 0.252 126 G HA3 -0.248 3.712 3.960 0.000 0.000 0.252 126 G C 0.235 175.151 174.900 0.027 0.000 0.994 126 G CA 0.080 45.210 45.100 0.050 0.000 0.698 126 G HN 0.423 nan 8.290 nan 0.000 0.521 127 K N -0.105 120.301 120.400 0.010 0.000 2.139 127 K HA 0.516 4.836 4.320 0.000 0.000 0.243 127 K C 0.403 177.009 176.600 0.011 0.000 0.983 127 K CA -0.753 55.540 56.287 0.010 0.000 0.890 127 K CB 1.078 33.578 32.500 0.001 0.000 1.090 127 K HN 0.190 nan 8.250 nan 0.000 0.445 128 K N 1.610 122.023 120.400 0.021 0.000 2.248 128 K HA 0.330 4.650 4.320 0.000 0.000 0.281 128 K C -0.283 176.341 176.600 0.041 0.000 1.054 128 K CA -0.500 55.801 56.287 0.024 0.000 0.903 128 K CB 0.636 33.155 32.500 0.031 0.000 1.077 128 K HN 0.304 nan 8.250 nan 0.000 0.474 129 I N 2.520 123.112 120.570 0.036 0.000 2.378 129 I HA 0.213 4.383 4.170 0.000 0.000 0.291 129 I C 0.816 176.965 176.117 0.053 0.000 0.992 129 I CA -0.579 60.764 61.300 0.072 0.000 1.154 129 I CB 1.220 39.289 38.000 0.116 0.000 1.315 129 I HN 0.615 nan 8.210 nan 0.000 0.448 130 G N 5.395 114.261 108.800 0.110 0.000 2.390 130 G HA2 0.514 4.474 3.960 0.000 0.000 0.270 130 G HA3 0.514 4.474 3.960 0.000 0.000 0.270 130 G C -0.669 174.305 174.900 0.123 0.000 1.211 130 G CA -0.167 45.060 45.100 0.211 0.000 0.842 130 G HN 0.374 nan 8.290 nan 0.000 0.519 131 V N 2.331 122.331 119.914 0.144 0.000 2.841 131 V HA 0.444 4.564 4.120 0.000 0.000 0.310 131 V C 0.143 176.392 176.094 0.258 0.000 1.090 131 V CA -1.061 61.314 62.300 0.125 0.000 0.930 131 V CB 2.168 33.990 31.823 -0.001 0.000 1.014 131 V HN 0.868 nan 8.190 nan 0.000 0.425 132 R N 3.119 123.771 120.500 0.254 0.000 2.316 132 R HA 0.251 4.591 4.340 0.000 0.000 0.314 132 R C 0.133 176.628 176.300 0.325 0.000 1.069 132 R CA -0.393 55.852 56.100 0.242 0.000 0.959 132 R CB 0.432 30.774 30.300 0.070 0.000 0.987 132 R HN 0.691 nan 8.270 nan 0.000 0.446 133 K N 2.974 123.614 120.400 0.399 0.000 2.451 133 K HA 0.026 4.346 4.320 0.000 0.000 0.280 133 K C 0.590 177.441 176.600 0.419 0.000 1.020 133 K CA 1.350 57.873 56.287 0.395 0.000 1.008 133 K CB 0.407 33.055 32.500 0.246 0.000 0.917 133 K HN 0.862 nan 8.250 nan 0.000 0.478 134 G N 2.223 111.225 108.800 0.336 0.000 2.284 134 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 134 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 134 G C 0.231 175.409 174.900 0.462 0.000 1.009 134 G CA 0.147 45.500 45.100 0.421 0.000 0.625 134 G HN 0.834 nan 8.290 nan 0.000 0.501 135 T N -0.383 114.384 114.554 0.353 0.000 2.788 135 T HA 0.626 4.976 4.350 0.000 0.000 0.280 135 T C -1.055 173.590 174.700 -0.091 0.000 0.984 135 T CA -0.509 61.612 62.100 0.034 0.000 0.972 135 T CB 2.122 70.770 68.868 -0.368 0.000 1.039 135 T HN 0.116 nan 8.240 nan 0.000 0.530 136 P HA 0.142 nan 4.420 nan 0.000 0.257 136 P C 0.309 177.568 177.300 -0.069 0.000 1.325 136 P CA -0.063 62.945 63.100 -0.154 0.000 0.850 136 P CB -0.168 31.437 31.700 -0.159 0.000 1.324 137 Y N 1.047 121.376 120.300 0.048 0.000 2.293 137 Y HA -0.002 4.548 4.550 0.000 0.000 0.291 137 Y C 2.765 178.663 175.900 -0.005 0.000 1.137 137 Y CA 0.528 58.626 58.100 -0.004 0.000 1.202 137 Y CB -1.679 36.761 38.460 -0.034 0.000 0.990 137 Y HN 0.023 nan 8.280 nan 0.000 0.537 138 A N 0.246 123.174 122.820 0.181 0.000 1.902 138 A HA -0.205 4.115 4.320 0.000 0.000 0.217 138 A C 2.413 180.053 177.584 0.093 0.000 1.181 138 A CA 1.720 53.805 52.037 0.080 0.000 0.623 138 A CB -0.673 18.431 19.000 0.174 0.000 0.818 138 A HN 0.388 nan 8.150 nan 0.000 0.443 139 R N -0.591 119.975 120.500 0.110 0.000 2.081 139 R HA -0.181 4.159 4.340 0.000 0.000 0.235 139 R C 2.445 178.780 176.300 0.059 0.000 1.131 139 R CA 1.739 57.883 56.100 0.073 0.000 0.960 139 R CB -0.296 30.035 30.300 0.052 0.000 0.856 139 R HN 0.746 nan 8.270 nan 0.000 0.436 140 Q N 0.095 119.943 119.800 0.080 0.000 2.050 140 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 140 Q C 2.014 178.049 176.000 0.058 0.000 0.980 140 Q CA 1.917 57.763 55.803 0.070 0.000 0.840 140 Q CB 0.056 28.865 28.738 0.117 0.000 0.898 140 Q HN 0.257 nan 8.270 nan 0.000 0.424 141 V N 1.372 121.330 119.914 0.072 0.000 2.252 141 V HA -0.317 3.803 4.120 0.000 0.000 0.249 141 V C 2.398 178.516 176.094 0.040 0.000 1.056 141 V CA 1.881 64.230 62.300 0.083 0.000 1.022 141 V CB -0.580 31.287 31.823 0.074 0.000 0.641 141 V HN 0.424 nan 8.190 nan 0.000 0.445 142 L N 0.772 122.014 121.223 0.030 0.000 2.191 142 L HA -0.135 4.205 4.340 0.000 0.000 0.212 142 L C 2.610 179.486 176.870 0.011 0.000 1.103 142 L CA 1.714 56.565 54.840 0.019 0.000 0.769 142 L CB -0.780 41.296 42.059 0.028 0.000 0.908 142 L HN 0.573 nan 8.230 nan 0.000 0.438 143 S N -0.789 114.918 115.700 0.012 0.000 2.453 143 S HA -0.141 4.329 4.470 0.000 0.000 0.231 143 S C 1.576 176.167 174.600 -0.015 0.000 1.005 143 S CA 0.656 58.856 58.200 0.001 0.000 0.949 143 S CB -0.213 62.989 63.200 0.002 0.000 0.774 143 S HN 0.486 nan 8.310 nan 0.000 0.510 144 E N 1.236 121.422 120.200 -0.022 0.000 2.482 144 E HA 0.092 4.442 4.350 0.000 0.000 0.196 144 E C -0.548 176.012 176.600 -0.067 0.000 1.047 144 E CA -0.144 56.221 56.400 -0.058 0.000 0.869 144 E CB -0.418 29.238 29.700 -0.073 0.000 0.836 144 E HN 0.671 nan 8.360 nan 0.000 0.520 145 N N 1.364 120.041 118.700 -0.039 0.000 2.629 145 N HA -0.230 4.510 4.740 0.000 0.000 0.278 145 N C -0.256 175.230 175.510 -0.041 0.000 1.102 145 N CA 0.291 53.327 53.050 -0.024 0.000 0.759 145 N CB -0.361 38.126 38.487 0.000 0.000 0.911 145 N HN 0.167 nan 8.380 nan 0.000 0.553 146 R N 0.913 121.349 120.500 -0.105 0.000 2.596 146 R HA 0.146 4.486 4.340 0.000 0.000 0.369 146 R C 0.157 176.426 176.300 -0.051 0.000 1.042 146 R CA -0.560 55.396 56.100 -0.239 0.000 1.120 146 R CB 0.239 30.186 30.300 -0.589 0.000 1.353 146 R HN 0.452 nan 8.270 nan 0.000 0.564 147 N N 2.125 120.828 118.700 0.005 0.000 2.727 147 N HA -0.165 4.575 4.740 0.000 0.000 0.251 147 N C -1.404 174.110 175.510 0.007 0.000 1.040 147 N CA 0.431 53.496 53.050 0.025 0.000 0.712 147 N CB -0.850 37.674 38.487 0.062 0.000 0.912 147 N HN 0.276 nan 8.380 nan 0.000 0.545 148 N N 0.816 119.509 118.700 -0.012 0.000 2.466 148 N HA 0.216 4.956 4.740 0.000 0.000 0.294 148 N C -0.515 174.991 175.510 -0.007 0.000 1.129 148 N CA -0.428 52.615 53.050 -0.012 0.000 0.931 148 N CB 1.288 39.765 38.487 -0.018 0.000 1.193 148 N HN 0.434 nan 8.380 nan 0.000 0.500 149 Q N 1.090 120.885 119.800 -0.009 0.000 2.290 149 Q HA 0.379 4.719 4.340 0.000 0.000 0.259 149 Q C -1.258 174.712 176.000 -0.051 0.000 0.941 149 Q CA -0.674 55.118 55.803 -0.018 0.000 0.912 149 Q CB 1.137 29.871 28.738 -0.007 0.000 1.244 149 Q HN 0.301 nan 8.270 nan 0.000 0.441 150 V N 5.610 125.462 119.914 -0.104 0.000 2.407 150 V HA 0.303 4.423 4.120 0.000 0.000 0.278 150 V C -0.122 175.778 176.094 -0.324 0.000 1.037 150 V CA -0.577 61.579 62.300 -0.240 0.000 0.900 150 V CB 1.201 32.799 31.823 -0.375 0.000 0.983 150 V HN 0.698 nan 8.190 nan 0.000 0.459 151 I N 5.385 125.782 120.570 -0.288 0.000 2.330 151 I HA 0.413 4.583 4.170 0.000 0.000 0.289 151 I C -0.240 175.644 176.117 -0.388 0.000 1.001 151 I CA -0.546 60.588 61.300 -0.276 0.000 1.193 151 I CB 1.108 39.005 38.000 -0.173 0.000 1.345 151 I HN 0.384 nan 8.210 nan 0.000 0.461 152 F N 6.327 126.157 119.950 -0.199 0.000 2.410 152 F HA 0.339 4.866 4.527 0.000 0.000 0.348 152 F C -0.081 175.534 175.800 -0.310 0.000 1.106 152 F CA -0.029 57.891 58.000 -0.133 0.000 1.163 152 F CB 0.580 39.552 39.000 -0.046 0.000 1.129 152 F HN 0.250 nan 8.300 nan 0.000 0.516 153 Y N 1.478 121.926 120.300 0.246 0.000 2.376 153 Y HA 0.245 4.795 4.550 0.000 0.000 0.340 153 Y C 1.035 177.044 175.900 0.182 0.000 0.965 153 Y CA -0.838 57.360 58.100 0.164 0.000 1.078 153 Y CB 1.594 40.114 38.460 0.099 0.000 1.193 153 Y HN 0.637 nan 8.280 nan 0.000 0.452 154 E N 1.662 122.040 120.200 0.297 0.000 2.158 154 E HA -0.006 4.344 4.350 0.000 0.000 0.191 154 E C -0.656 176.095 176.600 0.251 0.000 0.982 154 E CA 0.832 57.380 56.400 0.248 0.000 0.823 154 E CB 0.291 30.102 29.700 0.185 0.000 0.766 154 E HN 0.306 nan 8.360 nan 0.000 0.468 155 L N 0.398 121.763 121.223 0.238 0.000 2.362 155 L HA 0.153 4.493 4.340 0.000 0.000 0.271 155 L C 1.008 177.968 176.870 0.151 0.000 1.002 155 L CA -0.258 54.700 54.840 0.197 0.000 0.818 155 L CB 1.234 43.386 42.059 0.156 0.000 1.298 155 L HN -0.064 nan 8.230 nan 0.000 0.420 156 I N 0.649 121.321 120.570 0.170 0.000 2.208 156 I HA -0.244 3.926 4.170 0.000 0.000 0.245 156 I C 2.060 178.176 176.117 -0.001 0.000 1.097 156 I CA 1.397 62.763 61.300 0.111 0.000 1.363 156 I CB -0.474 37.680 38.000 0.258 0.000 1.051 156 I HN 0.777 nan 8.210 nan 0.000 0.413 157 Q N 0.272 120.099 119.800 0.045 0.000 2.167 157 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 157 Q C 0.487 176.412 176.000 -0.125 0.000 0.970 157 Q CA 0.687 56.438 55.803 -0.086 0.000 0.855 157 Q CB -0.045 28.608 28.738 -0.141 0.000 0.911 157 Q HN 0.535 nan 8.270 nan 0.000 0.438 161 L N 1.357 122.462 121.223 -0.198 0.000 2.056 161 L HA 0.134 4.474 4.340 0.000 0.000 0.207 161 L C 2.138 178.958 176.870 -0.084 0.000 1.078 161 L CA 2.670 57.448 54.840 -0.102 0.000 0.749 161 L CB -0.848 41.167 42.059 -0.074 0.000 0.901 161 L HN 0.211 nan 8.230 nan 0.000 0.433 162 G N -0.385 108.319 108.800 -0.160 0.000 2.418 162 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 162 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 162 G C 1.582 176.471 174.900 -0.018 0.000 1.158 162 G CA 0.986 46.061 45.100 -0.041 0.000 0.771 162 G HN 0.421 nan 8.290 nan 0.000 0.545 163 L N 1.167 122.335 121.223 -0.092 0.000 2.017 163 L HA 0.020 4.361 4.340 0.000 0.000 0.208 163 L C 2.777 179.663 176.870 0.027 0.000 1.073 163 L CA 2.477 57.306 54.840 -0.017 0.000 0.745 163 L CB -0.699 41.336 42.059 -0.040 0.000 0.894 163 L HN 0.147 nan 8.230 nan 0.000 0.432 164 S N -0.335 115.379 115.700 0.023 0.000 2.447 164 S HA -0.088 4.382 4.470 0.000 0.000 0.233 164 S C 1.464 176.071 174.600 0.013 0.000 1.006 164 S CA 1.280 59.493 58.200 0.022 0.000 0.957 164 S CB -0.695 62.509 63.200 0.007 0.000 0.773 164 S HN 0.617 nan 8.310 nan 0.000 0.507 165 N N 1.381 120.090 118.700 0.016 0.000 2.314 165 N HA 0.112 4.852 4.740 0.000 0.000 0.200 165 N C -0.032 175.499 175.510 0.035 0.000 1.135 165 N CA -0.199 52.865 53.050 0.025 0.000 0.835 165 N CB 0.060 38.566 38.487 0.032 0.000 0.989 165 N HN 0.212 nan 8.380 nan 0.000 0.478 166 N N 1.100 119.821 118.700 0.036 0.000 2.708 166 N HA -0.202 4.538 4.740 0.000 0.000 0.249 166 N C 0.624 176.167 175.510 0.054 0.000 1.097 166 N CA 0.504 53.579 53.050 0.041 0.000 0.710 166 N CB -0.521 37.985 38.487 0.031 0.000 1.032 166 N HN 0.277 nan 8.380 nan 0.000 0.551 167 Q N -1.238 118.607 119.800 0.075 0.000 2.331 167 Q HA 0.160 4.500 4.340 0.000 0.000 0.203 167 Q C 0.803 176.871 176.000 0.112 0.000 0.944 167 Q CA 1.284 57.148 55.803 0.102 0.000 0.892 167 Q CB 0.413 29.245 28.738 0.156 0.000 0.983 167 Q HN 0.537 nan 8.270 nan 0.000 0.482 168 V N -2.805 117.176 119.914 0.112 0.000 3.007 168 V HA 0.415 4.535 4.120 0.000 0.000 0.311 168 V C 0.104 176.240 176.094 0.070 0.000 1.120 168 V CA -0.873 61.489 62.300 0.104 0.000 0.980 168 V CB 2.186 34.105 31.823 0.159 0.000 1.033 168 V HN -0.176 nan 8.190 nan 0.000 0.429 169 D N 1.548 121.984 120.400 0.059 0.000 2.305 169 D HA 0.447 5.087 4.640 0.000 0.000 0.206 169 D C 0.652 176.984 176.300 0.053 0.000 0.974 169 D CA 1.696 55.725 54.000 0.048 0.000 0.871 169 D CB 1.333 42.154 40.800 0.035 0.000 0.947 169 D HN 1.019 nan 8.370 nan 0.000 0.516 170 A N -0.311 122.549 122.820 0.067 0.000 2.586 170 A HA 0.527 4.847 4.320 0.000 0.000 0.290 170 A C -1.357 176.283 177.584 0.093 0.000 1.086 170 A CA -0.498 51.591 52.037 0.086 0.000 0.665 170 A CB 1.804 20.869 19.000 0.109 0.000 1.279 170 A HN -0.084 nan 8.150 nan 0.000 0.423 171 S N -0.469 115.279 115.700 0.080 0.000 2.541 171 S HA 0.717 5.187 4.470 0.000 0.000 0.280 171 S C -1.184 173.387 174.600 -0.049 0.000 1.112 171 S CA -0.420 57.787 58.200 0.011 0.000 0.925 171 S CB 1.204 64.351 63.200 -0.089 0.000 1.067 171 S HN 1.710 nan 8.310 nan 0.000 0.479 175 Y N 2.102 122.500 120.300 0.164 0.000 2.097 175 Y HA -0.193 4.357 4.550 0.000 0.000 0.282 175 Y C 1.874 177.853 175.900 0.131 0.000 1.152 175 Y CA 1.940 60.107 58.100 0.111 0.000 1.136 175 Y CB 0.238 38.755 38.460 0.094 0.000 0.975 175 Y HN 0.315 nan 8.280 nan 0.000 0.498 176 E N 0.380 120.543 120.200 -0.062 0.000 2.204 176 E HA -0.170 4.181 4.350 0.000 0.000 0.195 176 E C 2.340 178.871 176.600 -0.115 0.000 0.990 176 E CA 1.042 57.313 56.400 -0.215 0.000 0.821 176 E CB -0.583 29.010 29.700 -0.178 0.000 0.750 176 E HN 0.609 nan 8.360 nan 0.000 0.477 177 A N 1.388 124.247 122.820 0.065 0.000 1.897 177 A HA 0.020 4.340 4.320 0.000 0.000 0.215 177 A C 2.432 180.110 177.584 0.156 0.000 1.181 177 A CA 1.661 53.753 52.037 0.091 0.000 0.620 177 A CB -0.490 18.658 19.000 0.247 0.000 0.821 177 A HN 0.258 nan 8.150 nan 0.000 0.443 178 A N -0.011 122.879 122.820 0.118 0.000 1.908 178 A HA -0.198 4.122 4.320 0.000 0.000 0.218 178 A C 2.134 179.741 177.584 0.039 0.000 1.181 178 A CA 2.068 54.175 52.037 0.118 0.000 0.627 178 A CB -0.501 18.521 19.000 0.038 0.000 0.818 178 A HN 0.547 nan 8.150 nan 0.000 0.445 179 K N -1.708 118.609 120.400 -0.138 0.000 2.063 179 K HA -0.230 4.090 4.320 0.000 0.000 0.208 179 K C 1.939 178.484 176.600 -0.091 0.000 1.048 179 K CA 1.928 58.110 56.287 -0.176 0.000 0.928 179 K CB -0.392 31.879 32.500 -0.382 0.000 0.713 179 K HN 0.585 nan 8.250 nan 0.000 0.442 180 Y N -0.090 120.066 120.300 -0.241 0.000 2.200 180 Y HA -0.135 4.415 4.550 0.000 0.000 0.290 180 Y C 0.424 176.115 175.900 -0.348 0.000 1.137 180 Y CA 0.983 58.878 58.100 -0.341 0.000 1.163 180 Y CB -0.138 38.004 38.460 -0.529 0.000 0.988 180 Y HN 0.092 nan 8.280 nan 0.000 0.518 184 S N -0.325 115.174 115.700 -0.335 0.000 3.004 184 S HA 0.209 4.679 4.470 0.000 0.000 0.244 184 S C -0.514 174.069 174.600 -0.028 0.000 0.870 184 S CA -0.096 58.026 58.200 -0.131 0.000 1.267 184 S CB 0.459 63.416 63.200 -0.406 0.000 1.208 184 S HN 0.398 nan 8.310 nan 0.000 0.624 185 E N 3.227 123.315 120.200 -0.187 0.000 2.518 185 E HA 0.396 4.746 4.350 0.000 0.000 0.240 185 E C -2.476 173.969 176.600 -0.259 0.000 0.996 185 E CA -1.865 54.501 56.400 -0.057 0.000 0.768 185 E CB 1.717 31.522 29.700 0.176 0.000 1.329 185 E HN 0.155 nan 8.360 nan 0.000 0.408 186 P HA 0.152 nan 4.420 nan 0.000 0.341 186 P C -0.122 177.280 177.300 0.170 0.000 1.349 186 P CA -0.169 62.963 63.100 0.053 0.000 0.830 186 P CB 0.819 32.587 31.700 0.112 0.000 1.986 187 Y N -1.804 118.588 120.300 0.154 0.000 2.588 187 Y HA 0.537 5.087 4.550 0.000 0.000 0.247 187 Y C 0.644 176.694 175.900 0.250 0.000 1.157 187 Y CA -0.163 58.087 58.100 0.249 0.000 1.215 187 Y CB 0.146 38.674 38.460 0.113 0.000 1.245 187 Y HN 0.259 nan 8.280 nan 0.000 0.534 188 A N -0.065 122.954 122.820 0.332 0.000 3.253 188 A HA 0.328 4.648 4.320 0.000 0.000 0.290 188 A C -0.818 176.857 177.584 0.153 0.000 0.950 188 A CA -0.356 51.770 52.037 0.149 0.000 0.986 188 A CB -1.238 17.831 19.000 0.114 0.000 1.104 188 A HN 0.355 nan 8.150 nan 0.000 0.481 189 Y N -1.790 118.486 120.300 -0.040 0.000 2.720 189 Y HA 0.447 4.997 4.550 0.000 0.000 0.268 189 Y C 1.224 177.092 175.900 -0.053 0.000 1.142 189 Y CA -1.153 56.922 58.100 -0.042 0.000 1.193 189 Y CB -0.345 38.089 38.460 -0.044 0.000 1.176 189 Y HN 0.143 nan 8.280 nan 0.000 0.542 190 K N 1.614 121.780 120.400 -0.390 0.000 2.144 190 K HA -0.143 4.177 4.320 0.000 0.000 0.209 190 K C 0.780 177.263 176.600 -0.194 0.000 1.047 190 K CA 2.446 58.522 56.287 -0.352 0.000 0.927 190 K CB -0.258 32.113 32.500 -0.216 0.000 0.716 190 K HN 0.710 nan 8.250 nan 0.000 0.454 191 L N -1.106 120.060 121.223 -0.095 0.000 3.689 191 L HA 0.170 4.510 4.340 0.000 0.000 0.344 191 L C 0.587 177.462 176.870 0.007 0.000 1.221 191 L CA -0.316 54.502 54.840 -0.036 0.000 1.171 191 L CB 0.385 42.422 42.059 -0.037 0.000 1.540 191 L HN -0.043 nan 8.230 nan 0.000 0.631 192 I N 1.214 121.801 120.570 0.030 0.000 3.083 192 I HA 0.044 4.214 4.170 0.000 0.000 0.273 192 I C 1.430 177.591 176.117 0.074 0.000 1.297 192 I CA 1.275 62.607 61.300 0.053 0.000 1.452 192 I CB -1.866 36.178 38.000 0.075 0.000 1.078 192 I HN 0.330 nan 8.210 nan 0.000 0.484 193 G N 1.584 110.451 108.800 0.112 0.000 2.860 193 G HA2 -0.252 3.708 3.960 0.000 0.000 0.553 193 G HA3 -0.252 3.708 3.960 0.000 0.000 0.553 193 G C -0.169 174.792 174.900 0.102 0.000 1.439 193 G CA -0.646 44.518 45.100 0.108 0.000 0.879 193 G HN 0.323 nan 8.290 nan 0.000 0.545 194 K N -0.163 120.258 120.400 0.034 0.000 2.087 194 K HA 0.428 4.748 4.320 0.000 0.000 0.255 194 K C 1.286 177.816 176.600 -0.117 0.000 0.988 194 K CA -0.334 55.906 56.287 -0.079 0.000 0.915 194 K CB 1.701 34.164 32.500 -0.061 0.000 1.043 194 K HN 0.550 nan 8.250 nan 0.000 0.457 195 K N 0.847 121.105 120.400 -0.238 0.000 2.361 195 K HA 0.026 4.346 4.320 0.000 0.000 0.196 195 K C -0.442 175.832 176.600 -0.544 0.000 1.039 195 K CA 0.892 56.916 56.287 -0.438 0.000 1.001 195 K CB 0.359 32.461 32.500 -0.664 0.000 0.795 195 K HN 0.407 nan 8.250 nan 0.000 0.495 196 Y N 0.337 120.634 120.300 -0.005 0.000 2.662 196 Y HA 0.357 4.907 4.550 0.000 0.000 0.335 196 Y C -0.799 175.107 175.900 0.010 0.000 1.066 196 Y CA -1.191 56.914 58.100 0.007 0.000 1.116 196 Y CB 1.522 39.999 38.460 0.028 0.000 1.308 196 Y HN -0.175 nan 8.280 nan 0.000 0.502 197 K N 0.528 121.056 120.400 0.213 0.000 2.527 197 K HA 0.664 4.984 4.320 0.000 0.000 0.260 197 K C -2.067 174.594 176.600 0.101 0.000 0.937 197 K CA -0.776 55.581 56.287 0.117 0.000 0.826 197 K CB 1.754 34.296 32.500 0.071 0.000 1.359 197 K HN 0.589 nan 8.250 nan 0.000 0.434 198 L N 2.527 123.796 121.223 0.076 0.000 2.350 198 L HA 0.395 4.735 4.340 0.000 0.000 0.275 198 L C -0.227 176.660 176.870 0.028 0.000 1.099 198 L CA -1.186 53.696 54.840 0.069 0.000 0.808 198 L CB 0.739 42.847 42.059 0.082 0.000 1.149 198 L HN 0.528 nan 8.230 nan 0.000 0.442 199 I N 2.583 123.172 120.570 0.031 0.000 2.354 199 I HA 0.496 4.666 4.170 0.000 0.000 0.286 199 I C 0.679 176.665 176.117 -0.218 0.000 1.007 199 I CA -0.005 61.250 61.300 -0.075 0.000 1.167 199 I CB 0.343 38.324 38.000 -0.032 0.000 1.320 199 I HN 0.827 nan 8.210 nan 0.000 0.458 200 G N 6.809 115.343 108.800 -0.443 0.000 2.828 200 G HA2 -0.193 3.767 3.960 0.000 0.000 0.463 200 G HA3 -0.193 3.767 3.960 0.000 0.000 0.463 200 G C -0.228 174.563 174.900 -0.181 0.000 1.394 200 G CA -0.750 43.904 45.100 -0.743 0.000 0.862 200 G HN 0.571 nan 8.290 nan 0.000 0.540 201 K N 0.422 120.810 120.400 -0.021 0.000 2.127 201 K HA 0.378 4.698 4.320 0.000 0.000 0.240 201 K C 1.054 177.747 176.600 0.156 0.000 1.024 201 K CA -0.208 56.128 56.287 0.082 0.000 0.918 201 K CB 0.660 33.204 32.500 0.074 0.000 1.108 201 K HN 0.802 nan 8.250 nan 0.000 0.485 202 K N 0.893 121.308 120.400 0.025 0.000 2.319 202 K HA 0.160 4.480 4.320 0.000 0.000 0.265 202 K C -0.503 176.102 176.600 0.009 0.000 1.000 202 K CA 0.129 56.393 56.287 -0.038 0.000 0.943 202 K CB 0.253 32.486 32.500 -0.445 0.000 0.950 202 K HN 0.378 nan 8.250 nan 0.000 0.485 203 I N 1.396 121.975 120.570 0.015 0.000 2.433 203 I HA 0.081 4.251 4.170 0.000 0.000 0.292 203 I C 0.014 176.111 176.117 -0.034 0.000 1.001 203 I CA -0.945 60.357 61.300 0.003 0.000 1.119 203 I CB 1.973 39.979 38.000 0.010 0.000 1.289 203 I HN 0.687 nan 8.210 nan 0.000 0.438 204 S N 5.897 121.569 115.700 -0.047 0.000 2.531 204 S HA 0.500 4.970 4.470 0.000 0.000 0.279 204 S C -0.610 173.959 174.600 -0.052 0.000 1.305 204 S CA -0.126 58.035 58.200 -0.064 0.000 1.058 204 S CB 0.215 63.375 63.200 -0.067 0.000 0.899 204 S HN 0.425 nan 8.310 nan 0.000 0.493 205 I N 4.722 125.253 120.570 -0.064 0.000 2.610 205 I HA 0.669 4.839 4.170 0.000 0.000 0.289 205 I C 0.107 176.156 176.117 -0.113 0.000 1.163 205 I CA 1.137 62.409 61.300 -0.048 0.000 1.044 205 I CB 1.019 39.048 38.000 0.049 0.000 1.251 205 I HN 1.014 nan 8.210 nan 0.000 0.424 206 G N 6.110 114.841 108.800 -0.115 0.000 2.698 206 G HA2 -0.185 3.775 3.960 0.000 0.000 0.233 206 G HA3 -0.185 3.775 3.960 0.000 0.000 0.233 206 G C -0.062 174.728 174.900 -0.183 0.000 1.352 206 G CA 0.244 45.246 45.100 -0.162 0.000 0.879 206 G HN 0.760 nan 8.290 nan 0.000 0.567 207 E N 0.835 120.900 120.200 -0.225 0.000 2.736 207 E HA 0.470 4.821 4.350 0.000 0.000 0.208 207 E C 0.671 177.125 176.600 -0.243 0.000 0.996 207 E CA 0.309 56.586 56.400 -0.206 0.000 1.104 207 E CB 0.478 30.072 29.700 -0.176 0.000 1.111 207 E HN 1.956 nan 8.360 nan 0.000 0.455 208 G N 0.813 109.421 108.800 -0.321 0.000 2.587 208 G HA2 -0.212 3.748 3.960 0.000 0.000 0.686 208 G HA3 -0.212 3.748 3.960 0.000 0.000 0.686 208 G C -1.077 173.576 174.900 -0.411 0.000 1.236 208 G CA -1.162 43.712 45.100 -0.377 0.000 0.820 208 G HN 0.085 nan 8.290 nan 0.000 0.645 209 Y N 0.484 120.593 120.300 -0.317 0.000 2.359 209 Y HA 0.659 5.209 4.550 0.000 0.000 0.330 209 Y C 1.118 176.677 175.900 -0.569 0.000 1.143 209 Y CA 0.384 58.225 58.100 -0.431 0.000 1.318 209 Y CB 1.720 39.870 38.460 -0.518 0.000 1.234 209 Y HN 0.919 nan 8.280 nan 0.000 0.522 210 S N 2.566 118.271 115.700 0.008 0.000 2.638 210 S HA 0.701 5.171 4.470 0.000 0.000 0.274 210 S C -0.774 174.118 174.600 0.487 0.000 1.157 210 S CA -0.726 57.629 58.200 0.258 0.000 0.826 210 S CB 0.690 64.026 63.200 0.227 0.000 1.139 210 S HN 0.509 nan 8.310 nan 0.000 0.474 214 N N 0.854 119.599 118.700 0.075 0.000 2.525 214 N HA 0.389 5.130 4.740 0.000 0.000 0.271 214 N C -2.036 173.494 175.510 0.032 0.000 1.194 214 N CA -1.162 51.919 53.050 0.051 0.000 0.964 214 N CB 0.887 39.376 38.487 0.004 0.000 1.126 214 N HN 0.353 nan 8.380 nan 0.000 0.452 215 P HA -0.224 nan 4.420 nan 0.000 0.218 215 P C 0.451 177.852 177.300 0.169 0.000 1.146 215 P CA 1.167 64.312 63.100 0.075 0.000 0.820 215 P CB 0.064 31.782 31.700 0.030 0.000 0.778 216 D N -1.045 119.417 120.400 0.104 0.000 2.363 216 D HA -0.122 4.518 4.640 0.000 0.000 0.226 216 D C 0.854 177.099 176.300 -0.091 0.000 1.020 216 D CA 0.537 54.604 54.000 0.112 0.000 0.892 216 D CB -0.547 40.273 40.800 0.033 0.000 0.900 216 D HN 0.294 nan 8.370 nan 0.000 0.531 217 Q N 0.152 119.913 119.800 -0.064 0.000 2.217 217 Q HA 0.134 4.474 4.340 0.000 0.000 0.226 217 Q C 0.717 176.622 176.000 -0.159 0.000 0.875 217 Q CA -0.439 55.261 55.803 -0.172 0.000 0.974 217 Q CB -0.265 28.423 28.738 -0.083 0.000 1.079 217 Q HN 0.415 nan 8.270 nan 0.000 0.463 218 F N -2.662 117.287 119.950 -0.001 0.000 2.250 218 F HA -0.155 4.372 4.527 0.000 0.000 0.301 218 F C 1.594 177.399 175.800 0.007 0.000 1.077 218 F CA 0.517 58.521 58.000 0.007 0.000 1.348 218 F CB -0.807 38.197 39.000 0.008 0.000 1.040 218 F HN -0.126 nan 8.300 nan 0.000 0.509 219 V N 1.064 120.752 119.914 -0.376 0.000 2.307 219 V HA -0.256 3.864 4.120 0.000 0.000 0.245 219 V C 2.537 178.595 176.094 -0.061 0.000 1.045 219 V CA 1.815 64.034 62.300 -0.136 0.000 1.024 219 V CB -0.731 30.944 31.823 -0.246 0.000 0.651 219 V HN 0.481 nan 8.190 nan 0.000 0.449 220 L N -0.136 121.025 121.223 -0.103 0.000 2.046 220 L HA -0.134 4.206 4.340 0.000 0.000 0.208 220 L C 2.228 179.092 176.870 -0.010 0.000 1.077 220 L CA 1.968 56.774 54.840 -0.056 0.000 0.747 220 L CB -0.684 41.332 42.059 -0.073 0.000 0.896 220 L HN 0.144 nan 8.230 nan 0.000 0.432 221 I N -0.132 120.447 120.570 0.014 0.000 2.226 221 I HA -0.279 3.891 4.170 0.000 0.000 0.245 221 I C 2.463 178.621 176.117 0.068 0.000 1.100 221 I CA 1.367 62.700 61.300 0.054 0.000 1.374 221 I CB -1.138 36.913 38.000 0.085 0.000 1.057 221 I HN 0.381 nan 8.210 nan 0.000 0.413 222 K N 0.643 121.091 120.400 0.081 0.000 2.148 222 K HA -0.150 4.170 4.320 0.000 0.000 0.204 222 K C 2.055 178.684 176.600 0.049 0.000 1.050 222 K CA 1.059 57.392 56.287 0.078 0.000 0.942 222 K CB -0.035 32.526 32.500 0.102 0.000 0.724 222 K HN 0.323 nan 8.250 nan 0.000 0.446 223 K N 0.671 121.090 120.400 0.031 0.000 2.097 223 K HA -0.055 4.265 4.320 0.000 0.000 0.205 223 K C 2.070 178.676 176.600 0.011 0.000 1.050 223 K CA 1.016 57.311 56.287 0.013 0.000 0.938 223 K CB -0.064 32.433 32.500 -0.005 0.000 0.718 223 K HN 0.111 nan 8.250 nan 0.000 0.442 224 I N 1.755 122.336 120.570 0.019 0.000 2.226 224 I HA -0.280 3.890 4.170 0.000 0.000 0.245 224 I C 1.735 177.878 176.117 0.043 0.000 1.100 224 I CA 0.958 62.273 61.300 0.026 0.000 1.374 224 I CB -0.323 37.699 38.000 0.036 0.000 1.057 224 I HN 0.184 nan 8.210 nan 0.000 0.413 225 N N 1.221 119.954 118.700 0.054 0.000 2.104 225 N HA -0.181 4.559 4.740 0.000 0.000 0.190 225 N C 1.729 177.262 175.510 0.039 0.000 1.024 225 N CA 1.302 54.386 53.050 0.057 0.000 0.853 225 N CB -0.249 38.274 38.487 0.061 0.000 1.008 225 N HN 0.372 nan 8.380 nan 0.000 0.424 226 K N 0.519 120.937 120.400 0.031 0.000 2.097 226 K HA 0.027 4.347 4.320 0.000 0.000 0.206 226 K C 2.069 178.680 176.600 0.019 0.000 1.049 226 K CA 0.696 56.996 56.287 0.023 0.000 0.933 226 K CB -0.098 32.413 32.500 0.018 0.000 0.717 226 K HN 0.174 nan 8.250 nan 0.000 0.442 227 I N 1.135 121.714 120.570 0.016 0.000 2.286 227 I HA -0.281 3.889 4.170 0.000 0.000 0.248 227 I C 2.148 178.285 176.117 0.034 0.000 1.115 227 I CA 1.091 62.399 61.300 0.013 0.000 1.392 227 I CB -0.168 37.830 38.000 -0.004 0.000 1.065 227 I HN 0.135 nan 8.210 nan 0.000 0.418 228 L N 0.056 121.305 121.223 0.044 0.000 2.027 228 L HA -0.218 4.122 4.340 0.000 0.000 0.206 228 L C 2.523 179.407 176.870 0.023 0.000 1.074 228 L CA 1.304 56.177 54.840 0.055 0.000 0.745 228 L CB -0.478 41.622 42.059 0.068 0.000 0.898 228 L HN 0.241 nan 8.230 nan 0.000 0.433 229 L N -0.536 120.696 121.223 0.014 0.000 2.042 229 L HA -0.171 4.169 4.340 0.000 0.000 0.210 229 L C 1.351 178.231 176.870 0.016 0.000 1.076 229 L CA 0.882 55.724 54.840 0.002 0.000 0.749 229 L CB -0.451 41.612 42.059 0.007 0.000 0.893 229 L HN 0.320 nan 8.230 nan 0.000 0.432 233 A N 1.900 124.753 122.820 0.055 0.000 1.970 233 A HA -0.108 4.212 4.320 0.000 0.000 0.216 233 A C 1.663 179.282 177.584 0.059 0.000 1.170 233 A CA 1.832 53.897 52.037 0.048 0.000 0.645 233 A CB -0.283 18.738 19.000 0.034 0.000 0.816 233 A HN 0.260 nan 8.150 nan 0.000 0.447 234 D N -2.899 117.544 120.400 0.071 0.000 2.349 234 D HA 0.317 4.957 4.640 0.000 0.000 0.214 234 D C 1.115 177.466 176.300 0.084 0.000 1.063 234 D CA 0.842 54.883 54.000 0.069 0.000 0.847 234 D CB -0.213 40.623 40.800 0.061 0.000 0.933 234 D HN 0.652 nan 8.370 nan 0.000 0.513 235 G N -0.477 108.390 108.800 0.111 0.000 2.195 235 G HA2 -0.372 3.588 3.960 0.000 0.000 0.246 235 G HA3 -0.372 3.588 3.960 0.000 0.000 0.246 235 G C 1.280 176.266 174.900 0.143 0.000 0.984 235 G CA 0.621 45.796 45.100 0.125 0.000 0.633 235 G HN 0.350 nan 8.290 nan 0.000 0.525 236 T N -0.303 114.338 114.554 0.145 0.000 2.708 236 T HA -0.128 4.222 4.350 0.000 0.000 0.266 236 T C 1.797 176.612 174.700 0.192 0.000 1.037 236 T CA 1.947 64.132 62.100 0.142 0.000 1.146 236 T CB -0.275 68.667 68.868 0.123 0.000 0.865 236 T HN 0.590 nan 8.240 nan 0.000 0.435 237 Y N 1.617 122.000 120.300 0.138 0.000 2.097 237 Y HA -0.150 4.400 4.550 0.000 0.000 0.282 237 Y C 2.219 178.280 175.900 0.268 0.000 1.152 237 Y CA 1.156 59.379 58.100 0.205 0.000 1.136 237 Y CB -0.615 37.954 38.460 0.181 0.000 0.975 237 Y HN 0.084 nan 8.280 nan 0.000 0.498 238 L N 1.145 122.522 121.223 0.258 0.000 2.043 238 L HA -0.217 4.123 4.340 0.000 0.000 0.212 238 L C 2.672 179.625 176.870 0.137 0.000 1.075 238 L CA 2.252 57.198 54.840 0.177 0.000 0.752 238 L CB -0.916 41.265 42.059 0.204 0.000 0.891 238 L HN 0.323 nan 8.230 nan 0.000 0.432 239 R N -0.928 119.645 120.500 0.122 0.000 2.080 239 R HA -0.215 4.125 4.340 0.000 0.000 0.236 239 R C 2.311 178.672 176.300 0.102 0.000 1.137 239 R CA 2.136 58.295 56.100 0.098 0.000 0.943 239 R CB -0.606 29.743 30.300 0.082 0.000 0.846 239 R HN 0.418 nan 8.270 nan 0.000 0.431 240 L N 0.154 121.449 121.223 0.121 0.000 2.017 240 L HA -0.183 4.157 4.340 0.000 0.000 0.208 240 L C 2.075 179.122 176.870 0.295 0.000 1.073 240 L CA 1.829 56.784 54.840 0.191 0.000 0.745 240 L CB -0.927 41.239 42.059 0.178 0.000 0.894 240 L HN 0.289 nan 8.230 nan 0.000 0.432 241 Y N 0.379 120.725 120.300 0.077 0.000 2.097 241 Y HA -0.302 4.248 4.550 0.000 0.000 0.282 241 Y C 2.848 178.788 175.900 0.066 0.000 1.152 241 Y CA 2.394 60.524 58.100 0.051 0.000 1.136 241 Y CB -0.520 37.812 38.460 -0.214 0.000 0.975 241 Y HN 0.460 nan 8.280 nan 0.000 0.498 242 S N -0.437 115.407 115.700 0.240 0.000 2.440 242 S HA -0.175 4.295 4.470 0.000 0.000 0.238 242 S C 1.615 176.185 174.600 -0.050 0.000 1.010 242 S CA 1.290 59.570 58.200 0.132 0.000 0.972 242 S CB -0.384 62.904 63.200 0.148 0.000 0.774 242 S HN 0.523 nan 8.310 nan 0.000 0.501 243 E N 0.327 120.474 120.200 -0.089 0.000 2.208 243 E HA 0.011 4.361 4.350 0.000 0.000 0.193 243 E C 1.091 177.405 176.600 -0.477 0.000 0.988 243 E CA 0.957 57.217 56.400 -0.233 0.000 0.828 243 E CB -0.205 29.366 29.700 -0.215 0.000 0.763 243 E HN 0.806 nan 8.360 nan 0.000 0.478 244 Y N -1.594 118.343 120.300 -0.606 0.000 2.558 244 Y HA 0.123 4.673 4.550 0.000 0.000 0.273 244 Y C 0.722 175.930 175.900 -1.153 0.000 1.100 244 Y CA -0.001 57.478 58.100 -1.036 0.000 1.276 244 Y CB 0.499 37.937 38.460 -1.705 0.000 1.196 244 Y HN -0.144 nan 8.280 nan 0.000 0.527 245 F N 0.000 119.738 119.950 -0.354 0.000 2.286 245 F HA 0.000 4.527 4.527 0.000 0.000 0.279 245 F CA 0.000 57.782 58.000 -0.363 0.000 1.383 245 F CB 0.000 38.553 39.000 -0.745 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574