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 3mn8_1_B DATA FIRST_RESID 28 DATA SEQUENCE IKEDESFLQQ PHYASQEQLE DLFAGLEKAY PNQAKVHFLG RSLEGRNLLA DATA SEQUENCE LQISRNTRSR NLLTPPVKYI ANMHGDETVG RQLLVYMAQY LLGNHERISD DATA SEQUENCE LGQLVNSTDI YLVPTMNPDG YALSQEGNcE SLPNYVGRGN AANIDLNRDF DATA SEQUENCE PDRLEQSXXX XXXXQSRQPE TAALVNWIVS KPFVLSANFH GGAVVASYPY DATA SEQUENCE DNSLAHNECC EESLTPDDRV FKQLAHTYSD NHPIMRKGNN cNDSFSGGIT DATA SEQUENCE NGAHWYELSG GMQDFNYAFS NCFELTIELS ccKYPAASTL PQEWQRNKAS DATA SEQUENCE LLQLLRQAHI GIKGLVTDAS GFPIADANVY VAGLEEKPMR TSKRGEYWRL DATA SEQUENCE LTPGLYSVHA SAFGYQTSAP QQVRVTNDNQ EALRLDFKLA PVE 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 28 I HA 0.000 nan 4.170 nan 0.000 0.288 28 I C 0.000 176.117 176.117 -0.000 0.000 1.063 28 I CA 0.000 61.301 61.300 0.001 0.000 1.566 28 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 29 K N 1.453 121.856 120.400 0.005 0.000 2.442 29 K HA -0.007 4.316 4.320 0.006 0.000 0.199 29 K C 0.397 176.999 176.600 0.003 0.000 1.044 29 K CA 1.164 57.451 56.287 0.001 0.000 0.941 29 K CB 0.274 32.776 32.500 0.003 0.000 0.759 29 K HN 0.442 nan 8.250 nan 0.000 0.472 30 E N 1.083 121.297 120.200 0.022 0.000 2.283 30 E HA -0.006 4.348 4.350 0.006 0.000 0.278 30 E C -1.012 175.588 176.600 -0.001 0.000 1.027 30 E CA -0.376 56.049 56.400 0.041 0.000 0.843 30 E CB 1.148 30.933 29.700 0.141 0.000 1.062 30 E HN 0.077 nan 8.360 nan 0.000 0.401 31 D N 3.589 123.970 120.400 -0.032 0.000 2.500 31 D HA 0.050 4.694 4.640 0.006 0.000 0.219 31 D C -0.890 175.298 176.300 -0.187 0.000 1.137 31 D CA -0.147 53.801 54.000 -0.087 0.000 0.946 31 D CB 0.139 40.904 40.800 -0.057 0.000 1.022 31 D HN 0.339 nan 8.370 nan 0.000 0.518 32 E N 1.325 121.312 120.200 -0.355 0.000 3.170 32 E HA 0.089 4.443 4.350 0.006 0.000 0.212 32 E C 0.609 176.626 176.600 -0.973 0.000 1.143 32 E CA -0.205 55.586 56.400 -1.016 0.000 1.139 32 E CB 0.540 29.933 29.700 -0.511 0.000 1.346 32 E HN 0.277 nan 8.360 nan 0.000 0.432 33 S N 0.137 115.383 115.700 -0.757 0.000 2.575 33 S HA -0.029 4.445 4.470 0.006 0.000 0.215 33 S C 1.289 175.682 174.600 -0.345 0.000 0.966 33 S CA -0.337 57.617 58.200 -0.410 0.000 0.911 33 S CB -0.571 62.515 63.200 -0.190 0.000 0.780 33 S HN 0.430 nan 8.310 nan 0.000 0.514 34 F N 0.772 120.619 119.950 -0.170 0.000 2.615 34 F HA 0.442 4.973 4.527 0.006 0.000 0.297 34 F C 1.215 176.836 175.800 -0.298 0.000 1.124 34 F CA -0.419 57.473 58.000 -0.180 0.000 1.451 34 F CB -0.860 38.019 39.000 -0.202 0.000 1.103 34 F HN 0.113 nan 8.300 nan 0.000 0.569 35 L N 0.442 121.440 121.223 -0.375 0.000 2.645 35 L HA 0.112 4.456 4.340 0.006 0.000 0.235 35 L C 0.489 177.287 176.870 -0.121 0.000 1.150 35 L CA 0.046 54.710 54.840 -0.293 0.000 0.911 35 L CB -0.856 40.994 42.059 -0.348 0.000 1.077 35 L HN 0.133 nan 8.230 nan 0.000 0.438 36 Q N 1.379 121.130 119.800 -0.081 0.000 2.288 36 Q HA 0.173 4.517 4.340 0.006 0.000 0.258 36 Q C -0.359 175.652 176.000 0.019 0.000 0.957 36 Q CA -0.078 55.703 55.803 -0.037 0.000 0.919 36 Q CB 0.521 29.233 28.738 -0.045 0.000 1.185 36 Q HN 0.169 nan 8.270 nan 0.000 0.408 37 Q N 3.041 122.847 119.800 0.010 0.000 2.397 37 Q HA -0.205 4.138 4.340 0.006 0.000 0.362 37 Q C -2.180 173.881 176.000 0.102 0.000 1.324 37 Q CA 0.087 55.902 55.803 0.020 0.000 1.063 37 Q CB -1.204 27.511 28.738 -0.038 0.000 1.185 37 Q HN 0.483 nan 8.270 nan 0.000 0.305 38 P HA 0.100 nan 4.420 nan 0.000 0.271 38 P C -0.522 176.923 177.300 0.241 0.000 1.218 38 P CA 0.301 63.522 63.100 0.201 0.000 0.780 38 P CB 0.713 32.483 31.700 0.115 0.000 0.901 39 H N -0.225 118.832 119.070 -0.022 0.000 3.005 39 H HA 0.240 4.800 4.556 0.006 0.000 0.311 39 H C -1.733 173.549 175.328 -0.076 0.000 1.366 39 H CA -0.724 55.312 56.048 -0.019 0.000 1.210 39 H CB -0.383 29.412 29.762 0.055 0.000 1.894 39 H HN 0.256 nan 8.280 nan 0.000 0.520 40 Y N 1.198 121.472 120.300 -0.042 0.000 2.336 40 Y HA 0.486 5.040 4.550 0.006 0.000 0.335 40 Y C 1.007 176.790 175.900 -0.195 0.000 1.046 40 Y CA 0.067 58.105 58.100 -0.104 0.000 1.198 40 Y CB 1.205 39.770 38.460 0.173 0.000 1.182 40 Y HN 0.773 nan 8.280 nan 0.000 0.502 41 A N 3.353 126.074 122.820 -0.165 0.000 2.451 41 A HA 0.357 4.681 4.320 0.006 0.000 0.266 41 A C 0.428 178.011 177.584 -0.002 0.000 1.119 41 A CA -0.366 51.587 52.037 -0.140 0.000 0.786 41 A CB -0.265 18.605 19.000 -0.217 0.000 1.061 41 A HN 0.787 nan 8.150 nan 0.000 0.503 42 S N 2.002 117.755 115.700 0.089 0.000 2.634 42 S HA 0.176 4.650 4.470 0.006 0.000 0.261 42 S C 1.124 175.754 174.600 0.049 0.000 1.271 42 S CA 0.362 58.654 58.200 0.154 0.000 0.985 42 S CB 0.607 63.896 63.200 0.148 0.000 0.968 42 S HN 0.761 nan 8.310 nan 0.000 0.568 43 Q N 0.501 120.350 119.800 0.082 0.000 2.077 43 Q HA -0.194 4.149 4.340 0.006 0.000 0.206 43 Q C 2.052 178.046 176.000 -0.009 0.000 0.989 43 Q CA 2.482 58.294 55.803 0.014 0.000 0.853 43 Q CB -0.568 28.199 28.738 0.048 0.000 0.907 43 Q HN 0.899 nan 8.270 nan 0.000 0.418 44 E N -0.566 119.648 120.200 0.022 0.000 2.051 44 E HA -0.238 4.116 4.350 0.006 0.000 0.192 44 E C 1.996 178.599 176.600 0.005 0.000 0.991 44 E CA 1.277 57.688 56.400 0.019 0.000 0.799 44 E CB -0.062 29.659 29.700 0.035 0.000 0.748 44 E HN 0.543 nan 8.360 nan 0.000 0.449 45 Q N 0.052 119.862 119.800 0.017 0.000 2.181 45 Q HA -0.190 4.154 4.340 0.006 0.000 0.205 45 Q C 2.278 178.246 176.000 -0.055 0.000 0.980 45 Q CA 1.008 56.821 55.803 0.018 0.000 0.862 45 Q CB -0.091 28.686 28.738 0.066 0.000 0.905 45 Q HN 0.269 nan 8.270 nan 0.000 0.429 46 L N 0.823 121.964 121.223 -0.135 0.000 2.095 46 L HA -0.088 4.256 4.340 0.006 0.000 0.204 46 L C 1.768 178.428 176.870 -0.349 0.000 1.080 46 L CA 1.751 56.397 54.840 -0.324 0.000 0.759 46 L CB -0.252 41.576 42.059 -0.385 0.000 0.914 46 L HN 0.058 nan 8.230 nan 0.000 0.439 47 E N -0.388 119.714 120.200 -0.164 0.000 2.072 47 E HA -0.207 4.146 4.350 0.006 0.000 0.191 47 E C 1.769 178.386 176.600 0.028 0.000 0.985 47 E CA 1.289 57.662 56.400 -0.045 0.000 0.801 47 E CB -0.155 29.549 29.700 0.006 0.000 0.750 47 E HN 0.518 nan 8.360 nan 0.000 0.452 48 D N 0.944 121.353 120.400 0.016 0.000 2.104 48 D HA -0.178 4.466 4.640 0.006 0.000 0.194 48 D C 2.025 178.375 176.300 0.084 0.000 0.994 48 D CA 0.803 54.833 54.000 0.050 0.000 0.830 48 D CB -0.255 40.571 40.800 0.043 0.000 0.959 48 D HN 0.114 nan 8.370 nan 0.000 0.452 49 L N -0.303 120.959 121.223 0.064 0.000 2.141 49 L HA -0.129 4.215 4.340 0.006 0.000 0.209 49 L C 2.112 179.153 176.870 0.285 0.000 1.094 49 L CA 0.829 55.748 54.840 0.132 0.000 0.763 49 L CB -0.071 42.040 42.059 0.086 0.000 0.908 49 L HN -0.126 nan 8.230 nan 0.000 0.437 50 F N 0.137 120.110 119.950 0.038 0.000 2.186 50 F HA -0.089 4.442 4.527 0.007 0.000 0.299 50 F C 2.586 178.413 175.800 0.045 0.000 1.090 50 F CA 0.652 58.674 58.000 0.038 0.000 1.307 50 F CB -1.331 37.686 39.000 0.028 0.000 1.019 50 F HN 0.173 nan 8.300 nan 0.000 0.489 51 A N 0.103 123.063 122.820 0.234 0.000 1.898 51 A HA -0.026 4.297 4.320 0.006 0.000 0.216 51 A C 2.632 180.288 177.584 0.121 0.000 1.181 51 A CA 1.681 53.801 52.037 0.138 0.000 0.620 51 A CB -1.491 17.571 19.000 0.102 0.000 0.819 51 A HN 0.371 nan 8.150 nan 0.000 0.442 52 G N 0.001 108.882 108.800 0.136 0.000 2.446 52 G HA2 -0.202 3.762 3.960 0.006 0.000 0.217 52 G HA3 -0.202 3.762 3.960 0.006 0.000 0.217 52 G C 1.547 176.544 174.900 0.161 0.000 1.168 52 G CA 1.091 46.267 45.100 0.126 0.000 0.771 52 G HN 0.425 nan 8.290 nan 0.000 0.551 53 L N -0.022 121.324 121.223 0.205 0.000 2.046 53 L HA -0.073 4.270 4.340 0.006 0.000 0.208 53 L C 2.757 179.769 176.870 0.238 0.000 1.077 53 L CA 1.552 56.556 54.840 0.273 0.000 0.747 53 L CB -0.521 41.632 42.059 0.157 0.000 0.896 53 L HN 0.348 nan 8.230 nan 0.000 0.432 54 E N 0.945 121.219 120.200 0.123 0.000 2.058 54 E HA -0.265 4.089 4.350 0.006 0.000 0.194 54 E C 2.169 178.815 176.600 0.077 0.000 0.997 54 E CA 1.829 58.275 56.400 0.075 0.000 0.801 54 E CB 0.128 29.848 29.700 0.034 0.000 0.746 54 E HN 0.538 nan 8.360 nan 0.000 0.450 55 K N -0.342 120.097 120.400 0.065 0.000 2.116 55 K HA 0.086 4.410 4.320 0.006 0.000 0.203 55 K C 2.185 178.778 176.600 -0.011 0.000 1.052 55 K CA 0.960 57.263 56.287 0.027 0.000 0.952 55 K CB -0.151 32.361 32.500 0.020 0.000 0.729 55 K HN 0.049 nan 8.250 nan 0.000 0.446 56 A N 1.009 123.821 122.820 -0.013 0.000 1.978 56 A HA -0.113 4.211 4.320 0.006 0.000 0.220 56 A C 0.311 177.599 177.584 -0.494 0.000 1.170 56 A CA 0.941 52.835 52.037 -0.239 0.000 0.636 56 A CB -0.506 18.380 19.000 -0.190 0.000 0.810 56 A HN 0.481 nan 8.150 nan 0.000 0.448 57 Y N -1.855 118.461 120.300 0.028 0.000 2.511 57 Y HA 0.320 4.873 4.550 0.006 0.000 0.356 57 Y C -2.043 173.863 175.900 0.009 0.000 1.002 57 Y CA -2.142 55.976 58.100 0.029 0.000 1.127 57 Y CB 0.675 39.156 38.460 0.035 0.000 1.137 57 Y HN 0.146 nan 8.280 nan 0.000 0.652 58 P HA -0.185 nan 4.420 nan 0.000 0.217 58 P C 0.549 177.879 177.300 0.050 0.000 1.151 58 P CA 1.771 64.901 63.100 0.050 0.000 0.849 58 P CB 0.376 32.089 31.700 0.023 0.000 0.787 59 N N -2.138 116.600 118.700 0.063 0.000 2.236 59 N HA 0.024 4.768 4.740 0.006 0.000 0.196 59 N C 1.205 176.729 175.510 0.023 0.000 1.114 59 N CA 0.327 53.402 53.050 0.042 0.000 0.859 59 N CB 0.005 38.518 38.487 0.044 0.000 0.982 59 N HN 0.349 nan 8.380 nan 0.000 0.493 60 Q N -1.066 118.750 119.800 0.026 0.000 2.254 60 Q HA 0.418 4.762 4.340 0.006 0.000 0.259 60 Q C -0.202 175.749 176.000 -0.081 0.000 0.815 60 Q CA -0.030 55.742 55.803 -0.051 0.000 0.961 60 Q CB 1.187 29.857 28.738 -0.112 0.000 1.140 60 Q HN 0.128 nan 8.270 nan 0.000 0.502 61 A N 1.920 124.725 122.820 -0.023 0.000 2.303 61 A HA 0.631 4.954 4.320 0.006 0.000 0.320 61 A C -0.889 176.664 177.584 -0.051 0.000 1.192 61 A CA -0.403 51.597 52.037 -0.060 0.000 0.821 61 A CB 1.024 20.008 19.000 -0.026 0.000 1.188 61 A HN 0.077 nan 8.150 nan 0.000 0.492 62 K N 2.770 123.117 120.400 -0.087 0.000 2.513 62 K HA 0.579 4.903 4.320 0.006 0.000 0.251 62 K C -1.616 174.855 176.600 -0.214 0.000 0.939 62 K CA -0.483 55.729 56.287 -0.124 0.000 0.793 62 K CB 2.027 34.480 32.500 -0.079 0.000 1.241 62 K HN 0.439 nan 8.250 nan 0.000 0.431 63 V N 4.279 124.043 119.914 -0.251 0.000 2.567 63 V HA 0.339 4.463 4.120 0.006 0.000 0.289 63 V C -0.359 175.519 176.094 -0.360 0.000 1.049 63 V CA -0.388 61.800 62.300 -0.185 0.000 0.969 63 V CB 1.253 33.062 31.823 -0.023 0.000 0.995 63 V HN 0.743 nan 8.190 nan 0.000 0.471 64 H N 3.596 122.719 119.070 0.087 0.000 2.589 64 H HA 0.320 4.879 4.556 0.006 0.000 0.351 64 H C -1.094 174.277 175.328 0.072 0.000 1.074 64 H CA -0.485 55.626 56.048 0.105 0.000 1.203 64 H CB 2.088 31.929 29.762 0.132 0.000 1.558 64 H HN 0.615 nan 8.280 nan 0.000 0.522 65 F N 4.310 124.294 119.950 0.056 0.000 2.404 65 F HA 0.205 4.736 4.527 0.006 0.000 0.358 65 F C 0.070 175.841 175.800 -0.048 0.000 1.120 65 F CA -0.438 57.562 58.000 -0.000 0.000 1.144 65 F CB 0.471 39.477 39.000 0.010 0.000 1.133 65 F HN 0.444 nan 8.300 nan 0.000 0.495 66 L N 5.229 126.001 121.223 -0.752 0.000 2.298 66 L HA 0.470 4.814 4.340 0.006 0.000 0.209 66 L C 1.141 177.570 176.870 -0.735 0.000 1.084 66 L CA 0.503 54.958 54.840 -0.642 0.000 0.816 66 L CB -0.497 41.197 42.059 -0.608 0.000 0.967 66 L HN 0.858 nan 8.230 nan 0.000 0.460 67 G N -0.249 107.775 108.800 -1.293 0.000 2.343 67 G HA2 0.275 4.238 3.960 0.006 0.000 0.289 67 G HA3 0.275 4.238 3.960 0.006 0.000 0.289 67 G C -1.654 172.925 174.900 -0.535 0.000 1.295 67 G CA -0.854 43.785 45.100 -0.769 0.000 0.869 67 G HN -0.094 nan 8.290 nan 0.000 0.522 68 R N -0.404 120.023 120.500 -0.122 0.000 2.807 68 R HA 0.720 5.064 4.340 0.006 0.000 0.276 68 R C 0.788 177.071 176.300 -0.028 0.000 0.979 68 R CA -0.111 55.986 56.100 -0.004 0.000 0.928 68 R CB 1.994 32.377 30.300 0.138 0.000 1.191 68 R HN 0.933 nan 8.270 nan 0.000 0.471 69 S N 1.270 116.959 115.700 -0.018 0.000 2.641 69 S HA 0.149 4.623 4.470 0.006 0.000 0.261 69 S C 1.398 175.994 174.600 -0.007 0.000 1.257 69 S CA -0.610 57.577 58.200 -0.022 0.000 0.983 69 S CB 0.398 63.589 63.200 -0.013 0.000 0.990 69 S HN 0.585 nan 8.310 nan 0.000 0.572 70 L N 0.291 121.507 121.223 -0.011 0.000 2.042 70 L HA -0.074 4.269 4.340 0.006 0.000 0.210 70 L C 2.075 178.947 176.870 0.003 0.000 1.076 70 L CA 1.588 56.424 54.840 -0.007 0.000 0.749 70 L CB -0.526 41.527 42.059 -0.010 0.000 0.893 70 L HN 0.761 nan 8.230 nan 0.000 0.432 71 E N -0.704 119.499 120.200 0.006 0.000 2.370 71 E HA 0.151 4.504 4.350 0.006 0.000 0.194 71 E C 1.177 177.788 176.600 0.019 0.000 1.057 71 E CA 0.429 56.836 56.400 0.011 0.000 1.011 71 E CB 0.404 30.110 29.700 0.010 0.000 1.132 71 E HN 0.488 nan 8.360 nan 0.000 0.450 72 G N 2.097 110.912 108.800 0.024 0.000 2.225 72 G HA2 -0.352 3.612 3.960 0.006 0.000 0.254 72 G HA3 -0.352 3.612 3.960 0.006 0.000 0.254 72 G C 0.398 175.329 174.900 0.051 0.000 0.988 72 G CA -0.179 44.944 45.100 0.039 0.000 0.625 72 G HN 0.266 nan 8.290 nan 0.000 0.527 73 R N 0.986 121.508 120.500 0.037 0.000 2.489 73 R HA 0.224 4.568 4.340 0.006 0.000 0.287 73 R C -0.059 176.265 176.300 0.040 0.000 1.053 73 R CA -0.351 55.771 56.100 0.037 0.000 1.036 73 R CB 0.215 30.530 30.300 0.025 0.000 0.966 73 R HN 0.210 nan 8.270 nan 0.000 0.432 74 N N 2.520 121.260 118.700 0.066 0.000 2.497 74 N HA 0.030 4.774 4.740 0.006 0.000 0.268 74 N C -0.682 174.809 175.510 -0.031 0.000 1.171 74 N CA 0.005 53.108 53.050 0.087 0.000 0.948 74 N CB 0.677 39.278 38.487 0.190 0.000 1.069 74 N HN 0.166 nan 8.380 nan 0.000 0.460 75 L N 3.940 125.063 121.223 -0.167 0.000 2.268 75 L HA 0.423 4.767 4.340 0.006 0.000 0.289 75 L C 0.100 176.829 176.870 -0.235 0.000 1.064 75 L CA -0.008 54.705 54.840 -0.212 0.000 0.824 75 L CB -0.066 41.830 42.059 -0.271 0.000 1.202 75 L HN 0.280 nan 8.230 nan 0.000 0.433 76 L N 2.763 123.931 121.223 -0.092 0.000 2.362 76 L HA 0.910 5.254 4.340 0.006 0.000 0.271 76 L C -0.115 176.807 176.870 0.087 0.000 1.002 76 L CA -0.659 54.201 54.840 0.033 0.000 0.818 76 L CB 2.134 44.315 42.059 0.203 0.000 1.298 76 L HN 0.647 nan 8.230 nan 0.000 0.420 77 A N 2.880 125.738 122.820 0.063 0.000 2.374 77 A HA 0.729 5.053 4.320 0.006 0.000 0.305 77 A C -1.453 176.195 177.584 0.106 0.000 1.053 77 A CA -0.457 51.633 52.037 0.088 0.000 0.726 77 A CB 1.641 20.565 19.000 -0.127 0.000 1.229 77 A HN 0.555 nan 8.150 nan 0.000 0.431 78 L N 1.916 123.059 121.223 -0.134 0.000 2.272 78 L HA 0.453 4.797 4.340 0.006 0.000 0.289 78 L C 0.300 177.094 176.870 -0.126 0.000 1.032 78 L CA -0.008 54.601 54.840 -0.386 0.000 0.810 78 L CB 1.379 42.752 42.059 -1.144 0.000 1.205 78 L HN 0.795 nan 8.230 nan 0.000 0.422 79 Q N 5.359 125.126 119.800 -0.054 0.000 2.256 79 Q HA 0.518 4.862 4.340 0.006 0.000 0.254 79 Q C -1.418 174.417 176.000 -0.275 0.000 0.916 79 Q CA -0.380 55.204 55.803 -0.364 0.000 0.932 79 Q CB 1.049 29.545 28.738 -0.404 0.000 1.207 79 Q HN 0.741 nan 8.270 nan 0.000 0.426 80 I N 3.355 123.741 120.570 -0.307 0.000 2.433 80 I HA 0.432 4.606 4.170 0.006 0.000 0.292 80 I C -0.555 175.428 176.117 -0.224 0.000 1.001 80 I CA -0.447 60.714 61.300 -0.232 0.000 1.119 80 I CB 2.029 39.908 38.000 -0.201 0.000 1.289 80 I HN 0.810 nan 8.210 nan 0.000 0.438 81 S N 4.323 119.912 115.700 -0.185 0.000 2.615 81 S HA 0.467 4.941 4.470 0.006 0.000 0.269 81 S C 0.322 174.852 174.600 -0.117 0.000 1.161 81 S CA -0.980 57.136 58.200 -0.140 0.000 0.817 81 S CB 2.033 65.164 63.200 -0.115 0.000 1.131 81 S HN 0.674 nan 8.310 nan 0.000 0.467 82 R N 0.927 121.383 120.500 -0.073 0.000 2.091 82 R HA -0.008 4.336 4.340 0.006 0.000 0.238 82 R C 0.145 176.430 176.300 -0.025 0.000 1.136 82 R CA 2.152 58.226 56.100 -0.043 0.000 0.959 82 R CB -0.257 30.036 30.300 -0.013 0.000 0.856 82 R HN 0.732 nan 8.270 nan 0.000 0.437 83 N N -1.520 117.168 118.700 -0.020 0.000 2.594 83 N HA 0.057 4.801 4.740 0.006 0.000 0.280 83 N C -0.600 174.910 175.510 0.001 0.000 1.156 83 N CA -0.214 52.834 53.050 -0.002 0.000 0.831 83 N CB 1.668 40.161 38.487 0.010 0.000 1.379 83 N HN -0.065 nan 8.380 nan 0.000 0.536 84 T N 1.952 116.507 114.554 0.001 0.000 2.977 84 T HA -0.008 4.346 4.350 0.006 0.000 0.271 84 T C 1.540 176.270 174.700 0.050 0.000 1.105 84 T CA 1.301 63.411 62.100 0.018 0.000 1.116 84 T CB -0.015 68.862 68.868 0.015 0.000 0.878 84 T HN 0.441 nan 8.240 nan 0.000 0.509 85 R N 0.325 120.849 120.500 0.040 0.000 2.083 85 R HA 0.016 4.359 4.340 0.006 0.000 0.237 85 R C 1.241 177.576 176.300 0.058 0.000 1.137 85 R CA 0.975 57.104 56.100 0.048 0.000 0.951 85 R CB -0.056 30.266 30.300 0.036 0.000 0.851 85 R HN 0.250 nan 8.270 nan 0.000 0.434 86 S N -1.333 114.395 115.700 0.047 0.000 3.255 86 S HA 0.451 4.925 4.470 0.006 0.000 0.305 86 S C -0.677 173.947 174.600 0.041 0.000 1.067 86 S CA -0.760 57.468 58.200 0.047 0.000 0.966 86 S CB 1.863 65.084 63.200 0.035 0.000 1.366 86 S HN 0.068 nan 8.310 nan 0.000 0.717 87 R N 1.333 121.854 120.500 0.035 0.000 2.500 87 R HA 0.358 4.702 4.340 0.006 0.000 0.299 87 R C -1.525 174.796 176.300 0.035 0.000 1.038 87 R CA -0.331 55.787 56.100 0.031 0.000 0.903 87 R CB 0.635 30.952 30.300 0.029 0.000 1.177 87 R HN 0.656 nan 8.270 nan 0.000 0.455 88 N N 2.639 121.358 118.700 0.032 0.000 2.356 88 N HA -0.099 4.644 4.740 0.006 0.000 0.252 88 N C -0.182 175.358 175.510 0.050 0.000 1.241 88 N CA -0.109 52.960 53.050 0.032 0.000 0.861 88 N CB 0.467 38.970 38.487 0.027 0.000 1.075 88 N HN 0.291 nan 8.380 nan 0.000 0.461 89 L N 4.028 125.266 121.223 0.024 0.000 2.678 89 L HA -0.145 4.199 4.340 0.006 0.000 0.285 89 L C 0.532 177.419 176.870 0.029 0.000 1.233 89 L CA 0.942 55.786 54.840 0.007 0.000 0.920 89 L CB -0.396 41.640 42.059 -0.038 0.000 1.176 89 L HN 0.697 nan 8.230 nan 0.000 0.495 90 L N 2.182 123.442 121.223 0.062 0.000 4.937 90 L HA -0.248 4.096 4.340 0.006 0.000 0.422 90 L C 0.331 177.449 176.870 0.413 0.000 1.059 90 L CA 0.578 55.471 54.840 0.088 0.000 1.111 90 L CB -2.227 39.757 42.059 -0.125 0.000 2.033 90 L HN 0.754 nan 8.230 nan 0.000 0.708 91 T N 1.666 116.411 114.554 0.319 0.000 2.761 91 T HA 0.359 4.712 4.350 0.006 0.000 0.296 91 T C -2.181 172.569 174.700 0.084 0.000 0.934 91 T CA -0.852 61.375 62.100 0.212 0.000 1.091 91 T CB 1.072 69.994 68.868 0.091 0.000 0.896 91 T HN -0.070 nan 8.240 nan 0.000 0.515 92 P HA 0.223 nan 4.420 nan 0.000 0.271 92 P C -2.580 174.429 177.300 -0.486 0.000 1.226 92 P CA -1.613 61.025 63.100 -0.769 0.000 0.765 92 P CB -0.142 31.128 31.700 -0.716 0.000 0.835 93 P HA 0.193 nan 4.420 nan 0.000 0.286 93 P C -0.832 176.401 177.300 -0.112 0.000 1.269 93 P CA -0.083 62.854 63.100 -0.272 0.000 0.787 93 P CB 0.947 32.347 31.700 -0.499 0.000 0.920 94 V N 3.696 123.674 119.914 0.107 0.000 3.007 94 V HA 0.595 4.719 4.120 0.006 0.000 0.311 94 V C -0.048 176.101 176.094 0.092 0.000 1.120 94 V CA -0.713 61.610 62.300 0.038 0.000 0.980 94 V CB 2.582 34.311 31.823 -0.157 0.000 1.033 94 V HN 0.620 nan 8.190 nan 0.000 0.429 95 K N 1.561 121.884 120.400 -0.128 0.000 2.469 95 K HA 0.674 4.998 4.320 0.006 0.000 0.254 95 K C -2.266 174.327 176.600 -0.011 0.000 0.939 95 K CA -0.834 55.393 56.287 -0.100 0.000 0.812 95 K CB 2.598 34.820 32.500 -0.463 0.000 1.301 95 K HN 0.420 nan 8.250 nan 0.000 0.433 96 Y N 1.345 121.757 120.300 0.186 0.000 2.350 96 Y HA 0.449 5.003 4.550 0.007 0.000 0.338 96 Y C -0.527 175.534 175.900 0.267 0.000 0.961 96 Y CA -1.428 56.837 58.100 0.275 0.000 1.100 96 Y CB 1.482 40.163 38.460 0.368 0.000 1.179 96 Y HN 0.513 nan 8.280 nan 0.000 0.454 97 I N 2.640 123.457 120.570 0.411 0.000 2.562 97 I HA 0.848 5.022 4.170 0.006 0.000 0.301 97 I C -0.044 176.245 176.117 0.286 0.000 1.003 97 I CA -0.585 60.878 61.300 0.271 0.000 1.127 97 I CB 1.873 39.970 38.000 0.161 0.000 1.304 97 I HN 0.633 nan 8.210 nan 0.000 0.446 98 A N 3.077 125.987 122.820 0.149 0.000 2.530 98 A HA 0.581 4.905 4.320 0.006 0.000 0.288 98 A C 0.329 177.876 177.584 -0.062 0.000 1.172 98 A CA -0.580 51.506 52.037 0.081 0.000 0.733 98 A CB 1.007 20.023 19.000 0.025 0.000 1.320 98 A HN 0.866 nan 8.150 nan 0.000 0.419 99 N N -0.600 118.030 118.700 -0.116 0.000 2.708 99 N HA -0.230 4.514 4.740 0.006 0.000 0.249 99 N C 1.098 176.522 175.510 -0.143 0.000 1.097 99 N CA 0.982 53.944 53.050 -0.146 0.000 0.710 99 N CB -0.710 37.661 38.487 -0.193 0.000 1.032 99 N HN 0.837 nan 8.380 nan 0.000 0.551 100 M N -1.267 118.206 119.600 -0.210 0.000 2.213 100 M HA -0.114 4.370 4.480 0.006 0.000 0.263 100 M C 0.004 176.143 176.300 -0.268 0.000 1.062 100 M CA 1.526 56.688 55.300 -0.231 0.000 1.105 100 M CB -0.356 32.083 32.600 -0.269 0.000 1.385 100 M HN 0.199 nan 8.290 nan 0.000 0.417 101 H N 1.110 120.121 119.070 -0.098 0.000 2.820 101 H HA 0.374 4.934 4.556 0.007 0.000 0.278 101 H C 1.368 176.685 175.328 -0.018 0.000 1.142 101 H CA -0.042 55.999 56.048 -0.012 0.000 1.346 101 H CB 1.073 30.863 29.762 0.045 0.000 1.438 101 H HN 0.431 nan 8.280 nan 0.000 0.473 102 G N 2.543 111.407 108.800 0.107 0.000 2.517 102 G HA2 -0.326 3.637 3.960 0.006 0.000 0.222 102 G HA3 -0.326 3.637 3.960 0.006 0.000 0.222 102 G C 1.043 175.993 174.900 0.083 0.000 1.109 102 G CA 1.149 46.306 45.100 0.096 0.000 0.746 102 G HN 0.695 nan 8.290 nan 0.000 0.576 103 D N -0.131 120.328 120.400 0.099 0.000 2.328 103 D HA 0.070 4.714 4.640 0.006 0.000 0.221 103 D C 0.403 176.719 176.300 0.026 0.000 1.072 103 D CA -0.118 53.934 54.000 0.088 0.000 0.850 103 D CB -0.102 40.787 40.800 0.147 0.000 0.922 103 D HN 0.366 nan 8.370 nan 0.000 0.516 104 E N 0.071 120.276 120.200 0.008 0.000 2.101 104 E HA 0.267 4.621 4.350 0.006 0.000 0.260 104 E C 0.283 176.821 176.600 -0.104 0.000 0.897 104 E CA -0.231 56.169 56.400 0.000 0.000 0.744 104 E CB 1.302 31.055 29.700 0.089 0.000 1.140 104 E HN 0.230 nan 8.360 nan 0.000 0.419 105 T N -2.169 112.271 114.554 -0.191 0.000 2.969 105 T HA 0.020 4.373 4.350 0.006 0.000 0.250 105 T C 1.759 176.408 174.700 -0.085 0.000 1.021 105 T CA -0.015 61.895 62.100 -0.317 0.000 1.003 105 T CB 0.047 68.375 68.868 -0.901 0.000 1.040 105 T HN 0.173 nan 8.240 nan 0.000 0.492 106 V N 2.459 122.392 119.914 0.032 0.000 2.282 106 V HA -0.069 4.055 4.120 0.006 0.000 0.249 106 V C 3.057 179.129 176.094 -0.037 0.000 1.057 106 V CA 2.262 64.611 62.300 0.082 0.000 1.032 106 V CB -1.504 30.390 31.823 0.119 0.000 0.645 106 V HN 0.661 nan 8.190 nan 0.000 0.447 107 G N -0.129 108.633 108.800 -0.063 0.000 2.469 107 G HA2 -0.359 3.605 3.960 0.006 0.000 0.219 107 G HA3 -0.359 3.605 3.960 0.006 0.000 0.219 107 G C 1.645 176.399 174.900 -0.243 0.000 1.150 107 G CA 1.180 46.157 45.100 -0.205 0.000 0.763 107 G HN 0.510 nan 8.290 nan 0.000 0.561 108 R N -0.458 119.930 120.500 -0.186 0.000 2.115 108 R HA -0.173 4.171 4.340 0.006 0.000 0.239 108 R C 2.540 178.674 176.300 -0.277 0.000 1.133 108 R CA 1.950 57.913 56.100 -0.229 0.000 0.935 108 R CB -0.363 29.761 30.300 -0.293 0.000 0.853 108 R HN 0.252 nan 8.270 nan 0.000 0.433 109 Q N 0.481 120.108 119.800 -0.289 0.000 2.167 109 Q HA -0.079 4.265 4.340 0.006 0.000 0.202 109 Q C 2.276 177.850 176.000 -0.710 0.000 0.970 109 Q CA 1.217 56.697 55.803 -0.538 0.000 0.855 109 Q CB -0.133 28.267 28.738 -0.563 0.000 0.911 109 Q HN 0.484 nan 8.270 nan 0.000 0.438 110 L N -0.046 120.948 121.223 -0.383 0.000 2.131 110 L HA -0.168 4.176 4.340 0.006 0.000 0.210 110 L C 2.272 179.055 176.870 -0.144 0.000 1.092 110 L CA 0.792 55.535 54.840 -0.163 0.000 0.759 110 L CB -0.380 41.603 42.059 -0.127 0.000 0.903 110 L HN 0.204 nan 8.230 nan 0.000 0.435 111 L N -1.364 119.730 121.223 -0.215 0.000 2.179 111 L HA -0.127 4.216 4.340 0.006 0.000 0.208 111 L C 2.479 179.320 176.870 -0.049 0.000 1.096 111 L CA 0.454 55.244 54.840 -0.083 0.000 0.779 111 L CB -0.325 41.709 42.059 -0.041 0.000 0.922 111 L HN 0.052 nan 8.230 nan 0.000 0.443 112 V N -0.741 119.067 119.914 -0.177 0.000 2.407 112 V HA -0.321 3.803 4.120 0.006 0.000 0.248 112 V C 2.171 178.157 176.094 -0.180 0.000 1.055 112 V CA 1.813 64.014 62.300 -0.165 0.000 1.049 112 V CB -0.593 31.047 31.823 -0.305 0.000 0.662 112 V HN 0.384 nan 8.190 nan 0.000 0.455 113 Y N -1.626 118.420 120.300 -0.423 0.000 2.200 113 Y HA -0.296 4.258 4.550 0.006 0.000 0.290 113 Y C 2.565 177.919 175.900 -0.910 0.000 1.137 113 Y CA 1.286 58.788 58.100 -0.995 0.000 1.163 113 Y CB -0.199 37.594 38.460 -1.111 0.000 0.988 113 Y HN 0.277 nan 8.280 nan 0.000 0.518 114 M N 0.810 120.322 119.600 -0.146 0.000 2.067 114 M HA -0.173 4.310 4.480 0.006 0.000 0.260 114 M C 2.332 178.674 176.300 0.070 0.000 1.069 114 M CA 1.928 57.296 55.300 0.113 0.000 1.117 114 M CB -0.846 31.895 32.600 0.236 0.000 1.334 114 M HN 0.164 nan 8.290 nan 0.000 0.407 115 A N -0.091 122.748 122.820 0.032 0.000 1.863 115 A HA -0.351 3.973 4.320 0.006 0.000 0.218 115 A C 2.027 179.596 177.584 -0.025 0.000 1.233 115 A CA 2.659 54.708 52.037 0.020 0.000 0.655 115 A CB -1.332 17.720 19.000 0.086 0.000 0.839 115 A HN 0.732 nan 8.150 nan 0.000 0.454 116 Q N -2.101 117.668 119.800 -0.053 0.000 2.047 116 Q HA -0.302 4.042 4.340 0.006 0.000 0.211 116 Q C 2.071 178.101 176.000 0.050 0.000 1.005 116 Q CA 2.325 58.117 55.803 -0.018 0.000 0.866 116 Q CB -0.565 28.165 28.738 -0.014 0.000 0.938 116 Q HN 0.790 nan 8.270 nan 0.000 0.414 117 Y N 1.236 121.429 120.300 -0.178 0.000 2.040 117 Y HA -0.321 4.233 4.550 0.006 0.000 0.275 117 Y C 1.986 177.972 175.900 0.144 0.000 1.171 117 Y CA 1.904 60.085 58.100 0.135 0.000 1.123 117 Y CB -0.397 38.121 38.460 0.097 0.000 0.963 117 Y HN 0.047 nan 8.280 nan 0.000 0.493 118 L N -0.753 120.586 121.223 0.193 0.000 1.970 118 L HA -0.286 4.058 4.340 0.006 0.000 0.212 118 L C 2.583 179.450 176.870 -0.006 0.000 1.071 118 L CA 1.608 56.502 54.840 0.090 0.000 0.751 118 L CB -0.817 41.305 42.059 0.104 0.000 0.889 118 L HN 0.318 nan 8.230 nan 0.000 0.432 119 L N -0.441 120.713 121.223 -0.116 0.000 1.970 119 L HA -0.195 4.149 4.340 0.006 0.000 0.212 119 L C 2.550 179.357 176.870 -0.106 0.000 1.071 119 L CA 1.679 56.350 54.840 -0.280 0.000 0.751 119 L CB -1.104 40.481 42.059 -0.790 0.000 0.889 119 L HN 0.363 nan 8.230 nan 0.000 0.432 120 G N -1.235 107.508 108.800 -0.095 0.000 2.509 120 G HA2 -0.198 3.766 3.960 0.006 0.000 0.218 120 G HA3 -0.198 3.766 3.960 0.006 0.000 0.218 120 G C 1.284 176.172 174.900 -0.019 0.000 1.124 120 G CA 0.609 45.734 45.100 0.041 0.000 0.776 120 G HN 0.399 nan 8.290 nan 0.000 0.547 121 N N -0.588 118.056 118.700 -0.092 0.000 2.257 121 N HA -0.008 4.736 4.740 0.006 0.000 0.200 121 N C 1.736 177.177 175.510 -0.115 0.000 1.163 121 N CA 0.161 53.115 53.050 -0.160 0.000 0.891 121 N CB -0.029 38.239 38.487 -0.365 0.000 1.067 121 N HN 0.574 nan 8.380 nan 0.000 0.497 122 H N 1.377 120.392 119.070 -0.091 0.000 2.422 122 H HA 0.004 4.564 4.556 0.006 0.000 0.298 122 H C 0.820 176.136 175.328 -0.020 0.000 1.098 122 H CA 1.167 57.186 56.048 -0.048 0.000 1.315 122 H CB 0.018 29.754 29.762 -0.043 0.000 1.382 122 H HN 0.247 nan 8.280 nan 0.000 0.523 123 E N 0.735 120.506 120.200 -0.714 0.000 2.230 123 E HA -0.045 4.308 4.350 0.006 0.000 0.192 123 E C 2.428 178.917 176.600 -0.185 0.000 0.987 123 E CA 0.489 56.631 56.400 -0.431 0.000 0.841 123 E CB 0.221 29.660 29.700 -0.435 0.000 0.783 123 E HN 0.708 nan 8.360 nan 0.000 0.481 124 R N 0.110 120.519 120.500 -0.153 0.000 2.090 124 R HA 0.126 4.470 4.340 0.006 0.000 0.219 124 R C 0.520 176.787 176.300 -0.055 0.000 1.100 124 R CA 0.406 56.455 56.100 -0.085 0.000 0.991 124 R CB -0.047 30.209 30.300 -0.073 0.000 0.893 124 R HN -0.082 nan 8.270 nan 0.000 0.443 125 I N 1.219 121.758 120.570 -0.051 0.000 2.312 125 I HA 0.122 4.296 4.170 0.006 0.000 0.290 125 I C 1.148 177.266 176.117 0.002 0.000 1.008 125 I CA -0.007 61.283 61.300 -0.017 0.000 1.226 125 I CB 1.837 39.833 38.000 -0.007 0.000 1.371 125 I HN 0.040 nan 8.210 nan 0.000 0.468 126 S N 3.384 119.087 115.700 0.005 0.000 2.359 126 S HA -0.221 4.253 4.470 0.006 0.000 0.223 126 S C 1.631 176.244 174.600 0.022 0.000 1.039 126 S CA 1.941 60.147 58.200 0.010 0.000 1.042 126 S CB -0.101 63.102 63.200 0.005 0.000 0.915 126 S HN 0.738 nan 8.310 nan 0.000 0.439 127 D N 1.013 121.429 120.400 0.028 0.000 2.126 127 D HA -0.140 4.504 4.640 0.006 0.000 0.190 127 D C 1.982 178.313 176.300 0.051 0.000 1.001 127 D CA 1.436 55.458 54.000 0.036 0.000 0.841 127 D CB -0.523 40.305 40.800 0.048 0.000 0.949 127 D HN 0.401 nan 8.370 nan 0.000 0.446 128 L N 0.322 121.587 121.223 0.070 0.000 2.056 128 L HA -0.056 4.288 4.340 0.006 0.000 0.207 128 L C 2.691 179.616 176.870 0.092 0.000 1.078 128 L CA 1.316 56.212 54.840 0.094 0.000 0.749 128 L CB -0.835 41.281 42.059 0.094 0.000 0.901 128 L HN 0.068 nan 8.230 nan 0.000 0.433 129 G N -1.039 107.815 108.800 0.089 0.000 2.450 129 G HA2 -0.283 3.681 3.960 0.006 0.000 0.220 129 G HA3 -0.283 3.681 3.960 0.006 0.000 0.220 129 G C 1.606 176.549 174.900 0.071 0.000 1.130 129 G CA 0.386 45.555 45.100 0.115 0.000 0.760 129 G HN 0.261 nan 8.290 nan 0.000 0.557 130 Q N -0.399 119.424 119.800 0.038 0.000 2.163 130 Q HA 0.068 4.412 4.340 0.006 0.000 0.198 130 Q C 2.540 178.535 176.000 -0.007 0.000 0.954 130 Q CA 0.517 56.323 55.803 0.005 0.000 0.851 130 Q CB -0.292 28.439 28.738 -0.013 0.000 0.928 130 Q HN 0.412 nan 8.270 nan 0.000 0.459 131 L N 0.484 121.717 121.223 0.017 0.000 1.971 131 L HA -0.199 4.144 4.340 0.006 0.000 0.215 131 L C 2.333 179.223 176.870 0.034 0.000 1.072 131 L CA 1.808 56.669 54.840 0.035 0.000 0.758 131 L CB -1.021 41.082 42.059 0.072 0.000 0.889 131 L HN 0.011 nan 8.230 nan 0.000 0.433 132 V N 0.194 120.122 119.914 0.022 0.000 2.332 132 V HA -0.311 3.812 4.120 0.006 0.000 0.248 132 V C 2.396 178.475 176.094 -0.024 0.000 1.055 132 V CA 1.977 64.263 62.300 -0.025 0.000 1.038 132 V CB -1.014 30.757 31.823 -0.087 0.000 0.651 132 V HN 0.525 nan 8.190 nan 0.000 0.450 133 N N 0.728 119.427 118.700 -0.002 0.000 2.205 133 N HA -0.129 4.615 4.740 0.006 0.000 0.186 133 N C 1.878 177.391 175.510 0.005 0.000 1.015 133 N CA 1.837 54.888 53.050 0.001 0.000 0.862 133 N CB -0.261 38.231 38.487 0.009 0.000 0.986 133 N HN 0.682 nan 8.380 nan 0.000 0.429 134 S N -2.456 113.251 115.700 0.010 0.000 2.539 134 S HA 0.213 4.687 4.470 0.006 0.000 0.221 134 S C 0.296 174.994 174.600 0.162 0.000 0.987 134 S CA -0.368 57.856 58.200 0.040 0.000 0.929 134 S CB 0.402 63.543 63.200 -0.098 0.000 0.832 134 S HN -0.001 nan 8.310 nan 0.000 0.492 135 T N 1.686 116.300 114.554 0.100 0.000 2.886 135 T HA 0.476 4.829 4.350 0.006 0.000 0.292 135 T C -1.835 172.849 174.700 -0.026 0.000 1.012 135 T CA -0.602 61.534 62.100 0.060 0.000 0.982 135 T CB 1.814 70.733 68.868 0.086 0.000 1.018 135 T HN -0.001 nan 8.240 nan 0.000 0.451 136 D N 1.930 122.293 120.400 -0.062 0.000 2.359 136 D HA 0.480 5.124 4.640 0.006 0.000 0.230 136 D C -0.627 175.625 176.300 -0.079 0.000 1.118 136 D CA -0.172 53.776 54.000 -0.087 0.000 0.844 136 D CB 0.393 41.166 40.800 -0.044 0.000 1.059 136 D HN 0.377 nan 8.370 nan 0.000 0.493 137 I N 3.658 124.120 120.570 -0.180 0.000 2.406 137 I HA 0.299 4.473 4.170 0.006 0.000 0.290 137 I C -0.923 175.078 176.117 -0.193 0.000 0.999 137 I CA -0.909 60.324 61.300 -0.111 0.000 1.124 137 I CB 1.153 39.097 38.000 -0.094 0.000 1.289 137 I HN 0.277 nan 8.210 nan 0.000 0.441 138 Y N 6.299 126.646 120.300 0.077 0.000 2.341 138 Y HA 0.577 5.130 4.550 0.006 0.000 0.338 138 Y C -0.432 175.582 175.900 0.190 0.000 0.965 138 Y CA -0.701 57.507 58.100 0.180 0.000 1.108 138 Y CB 1.650 40.346 38.460 0.394 0.000 1.180 138 Y HN 0.280 nan 8.280 nan 0.000 0.458 139 L N 4.733 126.128 121.223 0.287 0.000 2.319 139 L HA 0.571 4.915 4.340 0.006 0.000 0.281 139 L C -0.901 176.143 176.870 0.291 0.000 1.005 139 L CA -0.993 54.018 54.840 0.284 0.000 0.828 139 L CB 1.460 43.649 42.059 0.216 0.000 1.227 139 L HN 0.358 nan 8.230 nan 0.000 0.415 140 V N 4.792 124.874 119.914 0.281 0.000 2.239 140 V HA 0.188 4.312 4.120 0.006 0.000 0.267 140 V C -1.649 174.522 176.094 0.128 0.000 1.056 140 V CA -1.107 61.305 62.300 0.187 0.000 0.830 140 V CB 0.955 32.846 31.823 0.113 0.000 1.090 140 V HN 0.569 nan 8.190 nan 0.000 0.459 141 P HA -0.087 nan 4.420 nan 0.000 0.216 141 P C 0.749 177.983 177.300 -0.110 0.000 1.150 141 P CA 1.418 64.496 63.100 -0.037 0.000 0.837 141 P CB 0.309 31.939 31.700 -0.117 0.000 0.786 142 T N -2.319 112.168 114.554 -0.111 0.000 2.912 142 T HA 0.509 4.863 4.350 0.006 0.000 0.299 142 T C -0.103 174.543 174.700 -0.089 0.000 1.052 142 T CA -0.629 61.389 62.100 -0.135 0.000 0.996 142 T CB 0.781 69.522 68.868 -0.212 0.000 1.070 142 T HN -0.203 nan 8.240 nan 0.000 0.465 143 M N 3.332 122.885 119.600 -0.079 0.000 2.300 143 M HA 0.436 4.920 4.480 0.006 0.000 0.313 143 M C -0.106 176.160 176.300 -0.058 0.000 0.988 143 M CA 0.179 55.443 55.300 -0.059 0.000 1.012 143 M CB 0.405 32.985 32.600 -0.032 0.000 1.586 143 M HN 0.477 nan 8.290 nan 0.000 0.562 144 N N 0.606 119.272 118.700 -0.057 0.000 2.711 144 N HA 0.296 5.039 4.740 0.006 0.000 0.263 144 N C -2.527 172.993 175.510 0.016 0.000 1.667 144 N CA -1.515 51.520 53.050 -0.025 0.000 0.785 144 N CB 0.935 39.408 38.487 -0.023 0.000 1.231 144 N HN -0.044 nan 8.380 nan 0.000 0.503 145 P HA -0.019 nan 4.420 nan 0.000 0.218 145 P C 0.426 177.788 177.300 0.104 0.000 1.149 145 P CA 1.111 64.251 63.100 0.065 0.000 0.817 145 P CB 0.571 32.285 31.700 0.023 0.000 0.785 146 D N -0.766 119.666 120.400 0.053 0.000 2.137 146 D HA -0.043 4.600 4.640 0.006 0.000 0.202 146 D C 2.322 178.649 176.300 0.045 0.000 0.970 146 D CA 1.529 55.553 54.000 0.039 0.000 0.837 146 D CB -1.217 39.594 40.800 0.018 0.000 0.981 146 D HN 0.099 nan 8.370 nan 0.000 0.475 147 G N -0.032 108.801 108.800 0.056 0.000 2.421 147 G HA2 -0.332 3.632 3.960 0.006 0.000 0.216 147 G HA3 -0.332 3.632 3.960 0.006 0.000 0.216 147 G C 1.594 176.547 174.900 0.087 0.000 1.171 147 G CA 0.857 45.996 45.100 0.066 0.000 0.775 147 G HN 0.265 nan 8.290 nan 0.000 0.543 148 Y N 2.144 122.430 120.300 -0.024 0.000 2.053 148 Y HA -0.122 4.431 4.550 0.006 0.000 0.277 148 Y C 2.961 178.864 175.900 0.006 0.000 1.159 148 Y CA 1.705 59.782 58.100 -0.038 0.000 1.125 148 Y CB -0.771 37.640 38.460 -0.082 0.000 0.969 148 Y HN 0.254 nan 8.280 nan 0.000 0.492 149 A N 0.069 122.829 122.820 -0.099 0.000 1.986 149 A HA -0.204 4.120 4.320 0.006 0.000 0.220 149 A C 2.182 179.666 177.584 -0.167 0.000 1.171 149 A CA 2.119 54.042 52.037 -0.190 0.000 0.640 149 A CB -1.208 17.770 19.000 -0.036 0.000 0.811 149 A HN 0.584 nan 8.150 nan 0.000 0.451 150 L N -0.384 120.786 121.223 -0.088 0.000 2.509 150 L HA 0.072 4.416 4.340 0.006 0.000 0.222 150 L C 0.811 177.648 176.870 -0.055 0.000 1.123 150 L CA -0.169 54.638 54.840 -0.056 0.000 0.856 150 L CB 0.014 42.064 42.059 -0.015 0.000 0.985 150 L HN 0.146 nan 8.230 nan 0.000 0.456 151 S N -0.477 115.186 115.700 -0.062 0.000 2.669 151 S HA 0.236 4.710 4.470 0.006 0.000 0.270 151 S C -0.139 174.430 174.600 -0.050 0.000 1.225 151 S CA -0.470 57.737 58.200 0.013 0.000 0.991 151 S CB 1.350 64.638 63.200 0.148 0.000 0.987 151 S HN 0.164 nan 8.310 nan 0.000 0.552 152 Q N 1.296 121.041 119.800 -0.091 0.000 2.357 152 Q HA 0.227 4.571 4.340 0.006 0.000 0.266 152 Q C -0.708 174.843 176.000 -0.747 0.000 1.021 152 Q CA -0.403 55.225 55.803 -0.292 0.000 0.784 152 Q CB 0.932 29.560 28.738 -0.183 0.000 1.243 152 Q HN 0.725 nan 8.270 nan 0.000 0.465 153 E N 2.457 121.964 120.200 -1.154 0.000 2.502 153 E HA 0.056 4.410 4.350 0.006 0.000 0.261 153 E C 0.512 176.706 176.600 -0.677 0.000 0.974 153 E CA 1.566 56.992 56.400 -1.622 0.000 0.936 153 E CB 0.158 29.430 29.700 -0.712 0.000 0.926 153 E HN 0.939 nan 8.360 nan 0.000 0.459 154 G N 4.035 112.562 108.800 -0.454 0.000 2.307 154 G HA2 -0.280 3.684 3.960 0.006 0.000 0.210 154 G HA3 -0.280 3.684 3.960 0.006 0.000 0.210 154 G C 0.102 174.967 174.900 -0.059 0.000 1.005 154 G CA 0.019 45.038 45.100 -0.134 0.000 0.634 154 G HN 0.656 nan 8.290 nan 0.000 0.496 155 N N 0.860 119.504 118.700 -0.094 0.000 2.400 155 N HA 0.324 5.067 4.740 0.006 0.000 0.267 155 N C 1.347 176.910 175.510 0.088 0.000 1.208 155 N CA 0.012 53.062 53.050 0.000 0.000 0.951 155 N CB 0.463 38.945 38.487 -0.009 0.000 1.227 155 N HN 0.343 nan 8.380 nan 0.000 0.488 156 c N 2.162 120.807 118.600 0.076 0.000 2.435 156 c HA -0.053 4.521 4.570 0.006 0.000 0.279 156 c C 0.907 175.051 174.090 0.089 0.000 1.321 156 c CA 0.760 57.148 56.329 0.099 0.000 1.752 156 c CB -0.892 41.667 42.510 0.083 0.000 1.959 156 c HN 0.707 nan 8.230 nan 0.000 0.500 157 E N -0.014 120.219 120.200 0.056 0.000 2.212 157 E HA 0.370 4.724 4.350 0.006 0.000 0.270 157 E C 0.015 176.625 176.600 0.017 0.000 0.956 157 E CA -0.063 56.359 56.400 0.037 0.000 0.825 157 E CB 1.073 30.777 29.700 0.006 0.000 1.167 157 E HN 0.139 nan 8.360 nan 0.000 0.400 158 S N 1.189 116.893 115.700 0.006 0.000 2.612 158 S HA 0.185 4.659 4.470 0.006 0.000 0.253 158 S C -0.025 174.502 174.600 -0.122 0.000 1.346 158 S CA -0.438 57.752 58.200 -0.017 0.000 0.976 158 S CB 0.244 63.472 63.200 0.046 0.000 0.949 158 S HN 0.346 nan 8.310 nan 0.000 0.584 159 L N 2.517 123.672 121.223 -0.114 0.000 2.375 159 L HA 0.390 4.734 4.340 0.006 0.000 0.271 159 L C -2.098 174.634 176.870 -0.231 0.000 1.107 159 L CA -2.134 52.628 54.840 -0.130 0.000 0.806 159 L CB 0.545 42.566 42.059 -0.063 0.000 1.146 159 L HN 0.501 nan 8.230 nan 0.000 0.447 160 P HA -0.044 nan 4.420 nan 0.000 0.261 160 P C -0.327 176.889 177.300 -0.140 0.000 1.165 160 P CA 0.745 63.733 63.100 -0.187 0.000 0.759 160 P CB 0.157 31.795 31.700 -0.103 0.000 0.772 161 N N 0.734 119.357 118.700 -0.128 0.000 2.980 161 N HA -0.247 4.497 4.740 0.006 0.000 0.213 161 N C -0.371 175.243 175.510 0.173 0.000 0.892 161 N CA 0.551 53.626 53.050 0.041 0.000 1.025 161 N CB -1.913 36.590 38.487 0.027 0.000 1.030 161 N HN 0.439 nan 8.380 nan 0.000 0.585 162 Y N -2.135 118.164 120.300 -0.001 0.000 4.177 162 Y HA -0.228 4.326 4.550 0.006 0.000 0.227 162 Y C 0.140 176.051 175.900 0.018 0.000 1.154 162 Y CA 0.501 58.605 58.100 0.006 0.000 1.887 162 Y CB -1.976 36.484 38.460 0.000 0.000 1.594 162 Y HN 0.060 nan 8.280 nan 0.000 0.668 163 V N 0.419 120.385 119.914 0.086 0.000 2.694 163 V HA 0.235 4.359 4.120 0.006 0.000 0.306 163 V C 1.473 177.607 176.094 0.066 0.000 1.054 163 V CA 1.999 64.337 62.300 0.063 0.000 1.161 163 V CB 0.779 32.615 31.823 0.021 0.000 0.916 163 V HN 0.912 nan 8.190 nan 0.000 0.490 164 G N 4.206 113.048 108.800 0.070 0.000 2.284 164 G HA2 -0.318 3.646 3.960 0.006 0.000 0.230 164 G HA3 -0.318 3.646 3.960 0.006 0.000 0.230 164 G C 1.198 176.165 174.900 0.112 0.000 1.021 164 G CA 0.704 45.848 45.100 0.073 0.000 0.619 164 G HN 0.678 nan 8.290 nan 0.000 0.510 165 R N 1.351 121.941 120.500 0.150 0.000 2.055 165 R HA 0.257 4.601 4.340 0.006 0.000 0.228 165 R C 1.950 178.373 176.300 0.206 0.000 1.143 165 R CA 1.610 57.835 56.100 0.209 0.000 0.945 165 R CB -0.690 29.750 30.300 0.233 0.000 0.841 165 R HN 0.564 nan 8.270 nan 0.000 0.429 166 G N 0.866 109.758 108.800 0.154 0.000 2.653 166 G HA2 -0.023 3.941 3.960 0.006 0.000 0.265 166 G HA3 -0.023 3.941 3.960 0.006 0.000 0.265 166 G C -0.206 174.732 174.900 0.063 0.000 1.237 166 G CA -0.336 44.825 45.100 0.102 0.000 0.946 166 G HN 0.581 nan 8.290 nan 0.000 0.522 167 N N -0.917 117.801 118.700 0.029 0.000 2.271 167 N HA 0.252 4.996 4.740 0.006 0.000 0.276 167 N C 1.510 177.030 175.510 0.016 0.000 1.292 167 N CA 0.437 53.495 53.050 0.014 0.000 0.934 167 N CB -0.307 38.173 38.487 -0.011 0.000 1.037 167 N HN 0.481 nan 8.380 nan 0.000 0.483 168 A N -1.660 121.164 122.820 0.006 0.000 2.119 168 A HA 0.299 4.623 4.320 0.006 0.000 0.216 168 A C 1.930 179.516 177.584 0.004 0.000 1.152 168 A CA 1.296 53.337 52.037 0.006 0.000 0.708 168 A CB -1.041 17.961 19.000 0.002 0.000 0.805 168 A HN 0.813 nan 8.150 nan 0.000 0.460 169 A N -1.190 121.629 122.820 -0.001 0.000 2.275 169 A HA 0.280 4.603 4.320 0.006 0.000 0.212 169 A C 0.758 178.343 177.584 0.003 0.000 1.201 169 A CA 0.576 52.610 52.037 -0.004 0.000 0.843 169 A CB -0.620 18.372 19.000 -0.014 0.000 0.873 169 A HN 0.602 nan 8.150 nan 0.000 0.492 170 N N -1.643 117.065 118.700 0.013 0.000 2.818 170 N HA -0.169 4.575 4.740 0.006 0.000 0.250 170 N C -0.330 175.193 175.510 0.022 0.000 1.108 170 N CA 0.737 53.802 53.050 0.026 0.000 0.745 170 N CB -1.423 37.081 38.487 0.028 0.000 1.104 170 N HN 0.778 nan 8.380 nan 0.000 0.557 171 I N -2.622 117.954 120.570 0.010 0.000 2.437 171 I HA 0.460 4.634 4.170 0.006 0.000 0.298 171 I C -0.002 176.126 176.117 0.018 0.000 0.984 171 I CA -0.701 60.600 61.300 0.003 0.000 1.214 171 I CB 1.224 39.213 38.000 -0.018 0.000 1.365 171 I HN -0.089 nan 8.210 nan 0.000 0.469 172 D N 5.679 126.096 120.400 0.029 0.000 2.344 172 D HA 0.151 4.795 4.640 0.006 0.000 0.253 172 D C 0.979 177.309 176.300 0.050 0.000 1.255 172 D CA 0.115 54.159 54.000 0.074 0.000 0.894 172 D CB 0.802 41.659 40.800 0.095 0.000 1.067 172 D HN 0.749 nan 8.370 nan 0.000 0.492 173 L N 3.455 124.688 121.223 0.015 0.000 2.349 173 L HA -0.171 4.173 4.340 0.006 0.000 0.220 173 L C 1.647 178.598 176.870 0.135 0.000 1.130 173 L CA 0.580 55.432 54.840 0.019 0.000 0.791 173 L CB -0.334 41.720 42.059 -0.008 0.000 0.918 173 L HN 0.295 nan 8.230 nan 0.000 0.444 174 N N 0.036 118.787 118.700 0.086 0.000 2.370 174 N HA -0.024 4.720 4.740 0.006 0.000 0.198 174 N C 1.014 176.610 175.510 0.143 0.000 1.156 174 N CA 0.258 53.388 53.050 0.135 0.000 0.839 174 N CB 0.264 38.843 38.487 0.154 0.000 0.989 174 N HN 0.129 nan 8.380 nan 0.000 0.468 175 R N -1.189 119.386 120.500 0.125 0.000 2.549 175 R HA 0.164 4.508 4.340 0.006 0.000 0.344 175 R C 0.047 176.388 176.300 0.069 0.000 0.979 175 R CA -0.032 56.121 56.100 0.087 0.000 1.140 175 R CB 0.343 30.670 30.300 0.045 0.000 1.377 175 R HN 0.089 nan 8.270 nan 0.000 0.541 176 D N -0.254 120.189 120.400 0.073 0.000 2.360 176 D HA 0.096 4.740 4.640 0.006 0.000 0.210 176 D C -0.199 175.982 176.300 -0.197 0.000 1.047 176 D CA 0.020 53.971 54.000 -0.083 0.000 0.854 176 D CB 0.257 40.952 40.800 -0.176 0.000 0.936 176 D HN -0.123 nan 8.370 nan 0.000 0.514 177 F N 0.787 120.643 119.950 -0.155 0.000 2.380 177 F HA 0.365 4.896 4.527 0.006 0.000 0.325 177 F C -1.646 174.040 175.800 -0.190 0.000 1.136 177 F CA -2.347 55.483 58.000 -0.284 0.000 1.171 177 F CB 0.305 39.099 39.000 -0.343 0.000 1.230 177 F HN -0.199 nan 8.300 nan 0.000 0.554 178 P HA 0.010 nan 4.420 nan 0.000 0.268 178 P C -1.089 176.321 177.300 0.184 0.000 1.204 178 P CA 0.070 63.147 63.100 -0.039 0.000 0.768 178 P CB 0.465 32.021 31.700 -0.240 0.000 0.842 179 D N 1.294 121.830 120.400 0.228 0.000 2.177 179 D HA 0.116 4.760 4.640 0.006 0.000 0.247 179 D C 1.420 177.963 176.300 0.405 0.000 1.063 179 D CA -0.608 53.569 54.000 0.295 0.000 0.867 179 D CB 1.011 41.918 40.800 0.178 0.000 1.168 179 D HN 0.236 nan 8.370 nan 0.000 0.445 180 R N 3.177 123.899 120.500 0.370 0.000 2.120 180 R HA -0.071 4.273 4.340 0.006 0.000 0.234 180 R C 1.447 177.784 176.300 0.060 0.000 1.123 180 R CA 0.944 57.138 56.100 0.156 0.000 0.975 180 R CB -0.514 29.763 30.300 -0.037 0.000 0.866 180 R HN 0.447 nan 8.270 nan 0.000 0.446 181 L N 0.573 121.826 121.223 0.051 0.000 2.376 181 L HA 0.055 4.399 4.340 0.006 0.000 0.219 181 L C 0.012 176.923 176.870 0.069 0.000 1.133 181 L CA 0.875 55.732 54.840 0.027 0.000 0.816 181 L CB -0.163 41.909 42.059 0.022 0.000 0.933 181 L HN 0.256 nan 8.230 nan 0.000 0.449 182 E N 0.092 120.354 120.200 0.103 0.000 2.265 182 E HA 0.352 4.706 4.350 0.006 0.000 0.262 182 E C -0.770 175.905 176.600 0.124 0.000 0.889 182 E CA -0.258 56.197 56.400 0.092 0.000 0.789 182 E CB 1.954 31.699 29.700 0.075 0.000 1.221 182 E HN -0.090 nan 8.360 nan 0.000 0.414 183 Q N 2.017 121.883 119.800 0.111 0.000 2.274 183 Q HA 0.429 4.773 4.340 0.006 0.000 0.268 183 Q C -0.983 175.074 176.000 0.095 0.000 1.015 183 Q CA -0.397 55.493 55.803 0.144 0.000 0.775 183 Q CB 2.120 30.971 28.738 0.188 0.000 1.256 183 Q HN 0.610 nan 8.270 nan 0.000 0.442 193 S N 1.698 117.357 115.700 -0.068 0.000 3.483 193 S HA 0.331 4.805 4.470 0.006 0.000 0.274 193 S C 0.275 174.820 174.600 -0.091 0.000 1.289 193 S CA -0.313 57.845 58.200 -0.069 0.000 0.938 193 S CB 0.039 63.210 63.200 -0.047 0.000 1.453 193 S HN 0.194 nan 8.310 nan 0.000 0.494 194 R N 1.136 121.558 120.500 -0.129 0.000 2.722 194 R HA 0.383 4.727 4.340 0.006 0.000 0.210 194 R C 0.059 176.272 176.300 -0.145 0.000 1.453 194 R CA -0.869 55.133 56.100 -0.164 0.000 0.964 194 R CB -0.112 30.030 30.300 -0.264 0.000 2.311 194 R HN 0.347 nan 8.270 nan 0.000 0.517 195 Q N 1.159 120.854 119.800 -0.175 0.000 2.299 195 Q HA 0.164 4.508 4.340 0.006 0.000 0.246 195 Q C -1.722 174.188 176.000 -0.150 0.000 0.935 195 Q CA -1.797 53.922 55.803 -0.140 0.000 0.887 195 Q CB 0.446 29.105 28.738 -0.132 0.000 1.223 195 Q HN 0.207 nan 8.270 nan 0.000 0.439 196 P HA -0.210 nan 4.420 nan 0.000 0.216 196 P C 0.528 177.757 177.300 -0.118 0.000 1.154 196 P CA 1.545 64.590 63.100 -0.093 0.000 0.865 196 P CB 0.473 32.136 31.700 -0.062 0.000 0.789 197 E N -1.303 118.823 120.200 -0.122 0.000 2.046 197 E HA -0.099 4.255 4.350 0.006 0.000 0.190 197 E C 2.035 178.541 176.600 -0.156 0.000 0.982 197 E CA 1.539 57.868 56.400 -0.118 0.000 0.800 197 E CB -1.332 28.317 29.700 -0.086 0.000 0.756 197 E HN 0.228 nan 8.360 nan 0.000 0.449 198 T N 0.929 115.316 114.554 -0.279 0.000 2.595 198 T HA -0.230 4.123 4.350 0.006 0.000 0.264 198 T C 2.056 176.476 174.700 -0.467 0.000 1.058 198 T CA 1.596 63.331 62.100 -0.610 0.000 1.166 198 T CB -0.699 67.670 68.868 -0.831 0.000 0.863 198 T HN 0.285 nan 8.240 nan 0.000 0.415 199 A N 1.711 124.333 122.820 -0.330 0.000 1.971 199 A HA -0.077 4.247 4.320 0.006 0.000 0.222 199 A C 2.640 180.158 177.584 -0.111 0.000 1.182 199 A CA 2.354 54.268 52.037 -0.206 0.000 0.649 199 A CB -1.259 17.655 19.000 -0.144 0.000 0.818 199 A HN 0.581 nan 8.150 nan 0.000 0.458 200 A N -1.016 121.742 122.820 -0.103 0.000 1.873 200 A HA 0.060 4.384 4.320 0.006 0.000 0.215 200 A C 2.101 179.704 177.584 0.031 0.000 1.186 200 A CA 1.632 53.629 52.037 -0.067 0.000 0.616 200 A CB -0.533 18.381 19.000 -0.143 0.000 0.823 200 A HN 0.420 nan 8.150 nan 0.000 0.442 201 L N -0.639 120.627 121.223 0.072 0.000 2.027 201 L HA -0.117 4.226 4.340 0.006 0.000 0.206 201 L C 2.537 179.593 176.870 0.308 0.000 1.074 201 L CA 1.281 56.281 54.840 0.266 0.000 0.745 201 L CB -0.691 41.566 42.059 0.330 0.000 0.898 201 L HN 0.200 nan 8.230 nan 0.000 0.433 202 V N 0.259 120.275 119.914 0.170 0.000 2.223 202 V HA -0.441 3.683 4.120 0.006 0.000 0.253 202 V C 2.361 178.597 176.094 0.236 0.000 1.061 202 V CA 2.359 64.736 62.300 0.128 0.000 1.035 202 V CB -0.784 30.948 31.823 -0.151 0.000 0.653 202 V HN 0.514 nan 8.190 nan 0.000 0.454 203 N N -1.250 117.545 118.700 0.158 0.000 2.069 203 N HA -0.260 4.484 4.740 0.006 0.000 0.196 203 N C 1.287 176.957 175.510 0.267 0.000 1.024 203 N CA 2.064 55.221 53.050 0.178 0.000 0.869 203 N CB -0.496 38.069 38.487 0.130 0.000 1.035 203 N HN 0.721 nan 8.380 nan 0.000 0.434 204 W N 1.435 122.784 121.300 0.082 0.000 2.379 204 W HA 0.096 4.759 4.660 0.005 0.000 0.307 204 W C 1.993 178.624 176.519 0.187 0.000 1.200 204 W CA 0.749 58.150 57.345 0.093 0.000 1.297 204 W CB -0.694 28.786 29.460 0.033 0.000 1.140 204 W HN 0.004 nan 8.180 nan 0.000 0.507 205 I N 0.779 121.461 120.570 0.186 0.000 2.264 205 I HA -0.284 3.890 4.170 0.006 0.000 0.248 205 I C 2.037 178.240 176.117 0.144 0.000 1.111 205 I CA 1.777 63.120 61.300 0.071 0.000 1.382 205 I CB -0.812 37.333 38.000 0.242 0.000 1.060 205 I HN -0.041 nan 8.210 nan 0.000 0.418 206 V N -2.604 117.414 119.914 0.174 0.000 3.649 206 V HA 0.077 4.201 4.120 0.006 0.000 0.275 206 V C 2.056 178.191 176.094 0.069 0.000 1.281 206 V CA 0.902 63.274 62.300 0.120 0.000 1.143 206 V CB -0.324 31.590 31.823 0.153 0.000 0.892 206 V HN 0.437 nan 8.190 nan 0.000 0.441 207 S N -0.405 115.331 115.700 0.059 0.000 2.501 207 S HA 0.252 4.726 4.470 0.006 0.000 0.220 207 S C 0.691 175.235 174.600 -0.095 0.000 0.997 207 S CA -0.032 58.185 58.200 0.028 0.000 0.919 207 S CB -0.118 63.150 63.200 0.113 0.000 0.778 207 S HN 0.723 nan 8.310 nan 0.000 0.523 208 K N 1.170 121.426 120.400 -0.239 0.000 2.508 208 K HA 0.408 4.732 4.320 0.006 0.000 0.260 208 K C -3.001 173.297 176.600 -0.504 0.000 0.949 208 K CA -2.243 53.747 56.287 -0.495 0.000 0.834 208 K CB 2.057 33.967 32.500 -0.984 0.000 1.365 208 K HN -0.172 nan 8.250 nan 0.000 0.437 209 P HA 0.022 nan 4.420 nan 0.000 0.261 209 P C -0.642 176.432 177.300 -0.377 0.000 1.650 209 P CA -0.136 62.818 63.100 -0.243 0.000 0.846 209 P CB -0.574 31.104 31.700 -0.037 0.000 1.758 210 F N -0.230 119.536 119.950 -0.306 0.000 2.568 210 F HA -0.147 4.384 4.527 0.007 0.000 0.394 210 F C 2.095 177.704 175.800 -0.318 0.000 1.032 210 F CA 0.192 57.978 58.000 -0.356 0.000 1.242 210 F CB 0.288 39.074 39.000 -0.356 0.000 0.966 210 F HN -0.104 nan 8.300 nan 0.000 0.560 211 V N 3.582 123.343 119.914 -0.255 0.000 2.575 211 V HA 0.072 4.195 4.120 0.006 0.000 0.242 211 V C -0.002 175.942 176.094 -0.250 0.000 1.045 211 V CA 0.672 62.766 62.300 -0.343 0.000 1.065 211 V CB 0.265 31.722 31.823 -0.610 0.000 0.717 211 V HN 0.564 nan 8.190 nan 0.000 0.467 212 L N -1.144 119.973 121.223 -0.177 0.000 2.465 212 L HA 0.796 5.139 4.340 0.006 0.000 0.257 212 L C -0.873 175.955 176.870 -0.070 0.000 0.988 212 L CA 0.106 54.879 54.840 -0.112 0.000 0.827 212 L CB 2.217 44.173 42.059 -0.172 0.000 1.397 212 L HN -0.007 nan 8.230 nan 0.000 0.410 213 S N 2.197 117.896 115.700 -0.002 0.000 2.615 213 S HA 0.992 5.466 4.470 0.006 0.000 0.269 213 S C -1.929 172.726 174.600 0.091 0.000 1.161 213 S CA 0.105 58.305 58.200 -0.001 0.000 0.817 213 S CB 1.553 64.709 63.200 -0.073 0.000 1.131 213 S HN 1.593 nan 8.310 nan 0.000 0.467 214 A N 2.165 125.068 122.820 0.138 0.000 2.540 214 A HA 0.724 5.048 4.320 0.006 0.000 0.297 214 A C -1.240 176.206 177.584 -0.231 0.000 1.056 214 A CA -0.797 51.201 52.037 -0.066 0.000 0.700 214 A CB 1.052 19.981 19.000 -0.119 0.000 1.280 214 A HN 1.076 nan 8.150 nan 0.000 0.398 215 N N 0.036 118.520 118.700 -0.360 0.000 2.269 215 N HA 0.781 5.524 4.740 0.006 0.000 0.304 215 N C -1.326 173.957 175.510 -0.379 0.000 1.072 215 N CA -0.586 52.298 53.050 -0.276 0.000 0.802 215 N CB 1.398 39.856 38.487 -0.050 0.000 1.348 215 N HN 0.289 nan 8.380 nan 0.000 0.484 216 F N 0.732 120.666 119.950 -0.026 0.000 2.421 216 F HA 0.466 4.996 4.527 0.006 0.000 0.337 216 F C 0.817 176.551 175.800 -0.109 0.000 1.105 216 F CA -0.358 57.622 58.000 -0.034 0.000 1.049 216 F CB 1.232 40.175 39.000 -0.094 0.000 1.139 216 F HN 0.366 nan 8.300 nan 0.000 0.479 217 H N 0.110 119.270 119.070 0.149 0.000 2.906 217 H HA 0.744 5.304 4.556 0.006 0.000 0.337 217 H C -0.341 175.069 175.328 0.136 0.000 1.257 217 H CA -1.150 54.987 56.048 0.150 0.000 1.192 217 H CB 2.164 32.013 29.762 0.145 0.000 1.912 217 H HN 0.777 nan 8.280 nan 0.000 0.573 218 G N -2.039 106.919 108.800 0.263 0.000 2.680 218 G HA2 0.469 4.433 3.960 0.006 0.000 0.290 218 G HA3 0.469 4.433 3.960 0.006 0.000 0.290 218 G C 0.281 175.303 174.900 0.203 0.000 1.355 218 G CA -0.252 44.965 45.100 0.195 0.000 0.903 218 G HN 0.827 nan 8.290 nan 0.000 0.474 219 G N -1.683 107.228 108.800 0.185 0.000 2.316 219 G HA2 0.387 4.351 3.960 0.006 0.000 0.203 219 G HA3 0.387 4.351 3.960 0.006 0.000 0.203 219 G C 0.392 175.424 174.900 0.221 0.000 0.999 219 G CA 1.052 46.270 45.100 0.197 0.000 0.649 219 G HN 2.234 nan 8.290 nan 0.000 0.489 220 A N -1.306 121.643 122.820 0.215 0.000 2.568 220 A HA 0.844 5.168 4.320 0.006 0.000 0.291 220 A C -1.364 176.272 177.584 0.086 0.000 1.159 220 A CA 0.125 52.264 52.037 0.169 0.000 0.679 220 A CB 1.388 20.516 19.000 0.214 0.000 1.285 220 A HN 1.359 nan 8.150 nan 0.000 0.428 221 V N 0.610 120.543 119.914 0.032 0.000 2.340 221 V HA 0.651 4.775 4.120 0.006 0.000 0.277 221 V C -0.611 175.411 176.094 -0.120 0.000 1.017 221 V CA -0.337 61.937 62.300 -0.044 0.000 0.820 221 V CB 0.324 32.127 31.823 -0.034 0.000 1.028 221 V HN 1.252 nan 8.190 nan 0.000 0.436 222 V N 3.253 123.035 119.914 -0.221 0.000 3.177 222 V HA 0.826 4.950 4.120 0.006 0.000 0.287 222 V C -0.931 174.955 176.094 -0.345 0.000 1.465 222 V CA -0.062 62.018 62.300 -0.367 0.000 1.020 222 V CB 2.585 33.907 31.823 -0.835 0.000 1.152 222 V HN 0.948 nan 8.190 nan 0.000 0.448 223 A N 3.341 125.975 122.820 -0.311 0.000 2.366 223 A HA 0.783 5.107 4.320 0.006 0.000 0.322 223 A C -0.007 177.460 177.584 -0.195 0.000 1.397 223 A CA 0.212 52.111 52.037 -0.229 0.000 0.984 223 A CB 0.689 19.613 19.000 -0.126 0.000 1.149 223 A HN 1.163 nan 8.150 nan 0.000 0.540 224 S N 2.053 117.627 115.700 -0.211 0.000 2.525 224 S HA 0.793 5.267 4.470 0.006 0.000 0.290 224 S C -0.693 173.838 174.600 -0.116 0.000 1.152 224 S CA -0.402 57.664 58.200 -0.223 0.000 1.072 224 S CB 0.401 63.465 63.200 -0.227 0.000 1.027 224 S HN 0.879 nan 8.310 nan 0.000 0.500 225 Y N 1.264 121.407 120.300 -0.261 0.000 2.609 225 Y HA 0.768 5.322 4.550 0.006 0.000 0.342 225 Y C -3.207 172.385 175.900 -0.514 0.000 1.058 225 Y CA -3.185 54.691 58.100 -0.373 0.000 1.055 225 Y CB -0.078 38.203 38.460 -0.298 0.000 1.292 225 Y HN 0.361 nan 8.280 nan 0.000 0.476 226 P HA 0.085 nan 4.420 nan 0.000 0.269 226 P C -1.243 175.648 177.300 -0.682 0.000 1.209 226 P CA 0.471 63.110 63.100 -0.768 0.000 0.776 226 P CB 0.301 31.264 31.700 -1.228 0.000 0.876 227 Y N 0.331 120.429 120.300 -0.337 0.000 2.432 227 Y HA 0.191 4.745 4.550 0.006 0.000 0.322 227 Y C 1.596 177.347 175.900 -0.248 0.000 1.246 227 Y CA 0.097 58.035 58.100 -0.270 0.000 1.268 227 Y CB 0.540 38.898 38.460 -0.169 0.000 1.276 227 Y HN 0.333 nan 8.280 nan 0.000 0.499 228 D N -0.330 120.071 120.400 0.002 0.000 2.354 228 D HA 0.020 4.664 4.640 0.006 0.000 0.209 228 D C -0.216 176.050 176.300 -0.057 0.000 1.015 228 D CA 0.706 54.652 54.000 -0.089 0.000 0.867 228 D CB 0.067 40.805 40.800 -0.104 0.000 0.933 228 D HN 0.598 nan 8.370 nan 0.000 0.520 229 N N -0.796 117.886 118.700 -0.030 0.000 3.278 229 N HA 0.441 5.185 4.740 0.006 0.000 0.307 229 N C -0.987 174.431 175.510 -0.154 0.000 1.551 229 N CA -0.630 52.375 53.050 -0.075 0.000 0.794 229 N CB 1.414 39.874 38.487 -0.044 0.000 1.770 229 N HN -0.145 nan 8.380 nan 0.000 0.612 230 S N -2.009 113.527 115.700 -0.273 0.000 2.611 230 S HA 0.380 4.854 4.470 0.006 0.000 0.268 230 S C 0.264 174.545 174.600 -0.531 0.000 1.156 230 S CA -0.904 57.106 58.200 -0.317 0.000 0.817 230 S CB 0.432 63.524 63.200 -0.181 0.000 1.122 230 S HN 0.441 nan 8.310 nan 0.000 0.466 231 L N 0.956 121.969 121.223 -0.349 0.000 2.127 231 L HA -0.033 4.311 4.340 0.006 0.000 0.211 231 L C 2.938 179.685 176.870 -0.205 0.000 1.089 231 L CA 1.787 56.458 54.840 -0.281 0.000 0.757 231 L CB -0.785 41.203 42.059 -0.118 0.000 0.899 231 L HN 0.953 nan 8.230 nan 0.000 0.434 232 A N -1.492 121.231 122.820 -0.161 0.000 2.015 232 A HA -0.202 4.121 4.320 0.006 0.000 0.219 232 A C 0.734 178.334 177.584 0.026 0.000 1.163 232 A CA 0.863 52.874 52.037 -0.043 0.000 0.646 232 A CB -0.640 18.340 19.000 -0.033 0.000 0.806 232 A HN 0.664 nan 8.150 nan 0.000 0.448 233 H N -0.221 118.840 119.070 -0.015 0.000 2.677 233 H HA -0.117 4.442 4.556 0.006 0.000 0.321 233 H C -0.571 174.752 175.328 -0.009 0.000 1.171 233 H CA 0.362 56.402 56.048 -0.014 0.000 1.139 233 H CB -1.892 27.861 29.762 -0.014 0.000 1.515 233 H HN 0.542 nan 8.280 nan 0.000 0.423 234 N N 1.045 119.773 118.700 0.047 0.000 2.513 234 N HA -0.014 4.730 4.740 0.006 0.000 0.268 234 N C 1.530 177.062 175.510 0.036 0.000 1.180 234 N CA 0.219 53.289 53.050 0.034 0.000 0.948 234 N CB 0.920 39.415 38.487 0.012 0.000 1.083 234 N HN 0.635 nan 8.380 nan 0.000 0.455 235 E N 0.802 121.019 120.200 0.028 0.000 2.049 235 E HA -0.205 4.149 4.350 0.006 0.000 0.198 235 E C 0.314 176.940 176.600 0.043 0.000 1.007 235 E CA 1.274 57.689 56.400 0.026 0.000 0.809 235 E CB 0.234 29.937 29.700 0.006 0.000 0.749 235 E HN 0.773 nan 8.360 nan 0.000 0.450 236 C N -4.935 114.378 119.300 0.021 0.000 3.249 236 C HA 0.398 4.862 4.460 0.006 0.000 0.350 236 C C 0.316 175.253 174.990 -0.088 0.000 1.431 236 C CA -0.491 58.534 59.018 0.012 0.000 1.209 236 C CB 0.789 28.562 27.740 0.054 0.000 1.546 236 C HN 0.588 nan 8.230 nan 0.000 0.450 237 C N 0.016 119.161 119.300 -0.259 0.000 4.358 237 C HA -0.048 4.416 4.460 0.006 0.000 0.287 237 C C -0.155 174.600 174.990 -0.393 0.000 1.414 237 C CA 1.484 60.127 59.018 -0.625 0.000 1.949 237 C CB -3.354 24.220 27.740 -0.277 0.000 1.274 237 C HN 1.020 nan 8.230 nan 0.000 0.793 238 E N -0.161 119.976 120.200 -0.106 0.000 2.283 238 E HA 0.325 4.679 4.350 0.006 0.000 0.258 238 E C -0.276 176.439 176.600 0.192 0.000 0.893 238 E CA -0.293 56.188 56.400 0.134 0.000 0.798 238 E CB 0.986 30.715 29.700 0.048 0.000 1.242 238 E HN 0.464 nan 8.360 nan 0.000 0.414 239 E N 1.438 121.794 120.200 0.260 0.000 2.480 239 E HA 0.004 4.357 4.350 0.006 0.000 0.258 239 E C -0.552 176.086 176.600 0.063 0.000 0.984 239 E CA 0.358 56.828 56.400 0.117 0.000 0.930 239 E CB 0.913 30.637 29.700 0.041 0.000 0.936 239 E HN 0.106 nan 8.360 nan 0.000 0.466 240 S N 5.183 120.905 115.700 0.036 0.000 2.328 240 S HA 0.269 4.743 4.470 0.006 0.000 0.204 240 S C -0.212 174.447 174.600 0.097 0.000 1.475 240 S CA -0.643 57.595 58.200 0.062 0.000 1.148 240 S CB -0.218 63.010 63.200 0.047 0.000 1.077 240 S HN 0.344 nan 8.310 nan 0.000 0.479 241 L N 2.069 123.337 121.223 0.075 0.000 2.456 241 L HA 0.493 4.837 4.340 0.006 0.000 0.257 241 L C 0.969 177.839 176.870 0.001 0.000 1.162 241 L CA -0.585 54.265 54.840 0.017 0.000 0.808 241 L CB 0.883 42.965 42.059 0.039 0.000 1.136 241 L HN 0.308 nan 8.230 nan 0.000 0.466 242 T N 0.314 114.745 114.554 -0.205 0.000 2.925 242 T HA 0.273 4.627 4.350 0.006 0.000 0.285 242 T C -1.761 172.906 174.700 -0.055 0.000 1.021 242 T CA -1.236 60.651 62.100 -0.355 0.000 1.042 242 T CB 1.967 70.296 68.868 -0.898 0.000 1.037 242 T HN 0.374 nan 8.240 nan 0.000 0.481 243 P HA -0.043 nan 4.420 nan 0.000 0.217 243 P C 0.427 177.797 177.300 0.117 0.000 1.148 243 P CA 1.051 64.231 63.100 0.135 0.000 0.828 243 P CB 0.221 32.044 31.700 0.206 0.000 0.783 244 D N -0.932 119.522 120.400 0.090 0.000 2.889 244 D HA -0.001 4.643 4.640 0.006 0.000 0.243 244 D C 0.724 177.081 176.300 0.096 0.000 1.270 244 D CA 0.105 54.163 54.000 0.098 0.000 0.838 244 D CB -0.085 40.749 40.800 0.057 0.000 1.040 244 D HN 0.092 nan 8.370 nan 0.000 0.480 245 D N 1.024 121.457 120.400 0.056 0.000 2.117 245 D HA -0.133 4.511 4.640 0.006 0.000 0.197 245 D C 2.011 178.317 176.300 0.011 0.000 0.987 245 D CA 1.166 55.188 54.000 0.037 0.000 0.829 245 D CB 0.452 41.270 40.800 0.030 0.000 0.961 245 D HN 0.128 nan 8.370 nan 0.000 0.460 246 R N -0.224 120.296 120.500 0.033 0.000 2.082 246 R HA -0.121 4.223 4.340 0.006 0.000 0.234 246 R C 2.470 178.772 176.300 0.002 0.000 1.136 246 R CA 1.418 57.532 56.100 0.024 0.000 0.935 246 R CB -0.834 29.502 30.300 0.060 0.000 0.842 246 R HN 0.100 nan 8.270 nan 0.000 0.430 247 V N 0.737 120.660 119.914 0.015 0.000 2.282 247 V HA -0.272 3.851 4.120 0.006 0.000 0.249 247 V C 2.095 178.120 176.094 -0.115 0.000 1.057 247 V CA 1.897 64.178 62.300 -0.032 0.000 1.032 247 V CB -0.557 31.271 31.823 0.009 0.000 0.645 247 V HN 0.181 nan 8.190 nan 0.000 0.447 248 F N 0.274 120.137 119.950 -0.145 0.000 2.171 248 F HA -0.149 4.381 4.527 0.006 0.000 0.300 248 F C 2.364 177.871 175.800 -0.487 0.000 1.090 248 F CA 1.733 59.559 58.000 -0.291 0.000 1.293 248 F CB -0.363 38.403 39.000 -0.389 0.000 1.013 248 F HN 0.056 nan 8.300 nan 0.000 0.486 249 K N -0.401 119.806 120.400 -0.321 0.000 2.155 249 K HA -0.193 4.130 4.320 0.006 0.000 0.203 249 K C 2.115 178.694 176.600 -0.036 0.000 1.052 249 K CA 1.006 57.082 56.287 -0.350 0.000 0.948 249 K CB -0.146 32.238 32.500 -0.194 0.000 0.728 249 K HN 0.280 nan 8.250 nan 0.000 0.448 250 Q N 0.759 120.555 119.800 -0.006 0.000 2.079 250 Q HA -0.115 4.229 4.340 0.006 0.000 0.200 250 Q C 1.944 177.973 176.000 0.049 0.000 0.974 250 Q CA 1.069 56.901 55.803 0.049 0.000 0.840 250 Q CB 0.084 28.833 28.738 0.018 0.000 0.898 250 Q HN 0.246 nan 8.270 nan 0.000 0.430 251 L N 0.148 121.370 121.223 -0.002 0.000 1.976 251 L HA -0.191 4.153 4.340 0.006 0.000 0.209 251 L C 2.635 179.545 176.870 0.067 0.000 1.071 251 L CA 1.183 56.042 54.840 0.031 0.000 0.746 251 L CB -0.804 41.259 42.059 0.005 0.000 0.890 251 L HN 0.307 nan 8.230 nan 0.000 0.432 252 A N -0.558 122.259 122.820 -0.004 0.000 1.892 252 A HA -0.299 4.025 4.320 0.006 0.000 0.218 252 A C 2.007 179.585 177.584 -0.010 0.000 1.188 252 A CA 2.122 54.141 52.037 -0.030 0.000 0.631 252 A CB -1.086 17.835 19.000 -0.132 0.000 0.822 252 A HN 0.504 nan 8.150 nan 0.000 0.447 253 H N -1.018 118.061 119.070 0.016 0.000 2.421 253 H HA -0.066 4.494 4.556 0.006 0.000 0.298 253 H C 2.330 177.696 175.328 0.062 0.000 1.087 253 H CA 1.792 57.860 56.048 0.033 0.000 1.330 253 H CB -0.024 29.738 29.762 0.001 0.000 1.388 253 H HN 0.494 nan 8.280 nan 0.000 0.526 254 T N -0.267 114.397 114.554 0.183 0.000 2.720 254 T HA -0.228 4.126 4.350 0.006 0.000 0.268 254 T C 1.553 176.337 174.700 0.139 0.000 1.037 254 T CA 1.507 63.687 62.100 0.134 0.000 1.144 254 T CB -0.431 68.503 68.868 0.111 0.000 0.864 254 T HN 0.370 nan 8.240 nan 0.000 0.444 255 Y N 1.117 121.463 120.300 0.076 0.000 2.176 255 Y HA 0.006 4.560 4.550 0.006 0.000 0.291 255 Y C 2.944 178.900 175.900 0.093 0.000 1.122 255 Y CA 1.243 59.394 58.100 0.086 0.000 1.128 255 Y CB -0.657 37.850 38.460 0.079 0.000 1.005 255 Y HN 0.116 nan 8.280 nan 0.000 0.509 256 S N -0.089 115.806 115.700 0.324 0.000 2.353 256 S HA -0.209 4.265 4.470 0.006 0.000 0.222 256 S C 1.726 176.431 174.600 0.175 0.000 1.035 256 S CA 1.887 60.217 58.200 0.217 0.000 1.025 256 S CB -0.605 62.651 63.200 0.095 0.000 0.902 256 S HN 0.554 nan 8.310 nan 0.000 0.440 257 D N 1.428 121.924 120.400 0.160 0.000 2.190 257 D HA -0.059 4.584 4.640 0.006 0.000 0.200 257 D C 1.478 177.819 176.300 0.069 0.000 0.992 257 D CA 0.898 54.969 54.000 0.119 0.000 0.854 257 D CB -0.421 40.444 40.800 0.108 0.000 0.936 257 D HN 0.443 nan 8.370 nan 0.000 0.462 258 N N -0.248 118.474 118.700 0.037 0.000 2.322 258 N HA -0.085 4.659 4.740 0.006 0.000 0.194 258 N C -0.047 175.436 175.510 -0.044 0.000 1.126 258 N CA 0.154 53.182 53.050 -0.037 0.000 0.845 258 N CB 0.437 38.859 38.487 -0.108 0.000 0.976 258 N HN 0.234 nan 8.380 nan 0.000 0.475 259 H N 1.081 120.119 119.070 -0.054 0.000 2.685 259 H HA 0.250 4.810 4.556 0.006 0.000 0.307 259 H C -1.891 173.445 175.328 0.013 0.000 1.017 259 H CA -1.951 54.081 56.048 -0.027 0.000 1.237 259 H CB 1.982 31.779 29.762 0.058 0.000 1.409 259 H HN -0.126 nan 8.280 nan 0.000 0.488 260 P HA -0.143 nan 4.420 nan 0.000 0.217 260 P C 1.214 178.621 177.300 0.178 0.000 1.148 260 P CA 1.402 64.559 63.100 0.095 0.000 0.834 260 P CB 0.465 32.166 31.700 0.001 0.000 0.783 261 I N -2.820 117.959 120.570 0.348 0.000 2.927 261 I HA 0.027 4.201 4.170 0.006 0.000 0.268 261 I C 2.356 178.549 176.117 0.126 0.000 1.153 261 I CA 0.488 61.923 61.300 0.225 0.000 1.459 261 I CB -0.276 37.872 38.000 0.247 0.000 1.149 261 I HN -0.122 nan 8.210 nan 0.000 0.443 262 M N 0.970 120.598 119.600 0.046 0.000 2.175 262 M HA -0.199 4.284 4.480 0.006 0.000 0.264 262 M C 2.391 178.706 176.300 0.024 0.000 1.063 262 M CA 1.598 56.836 55.300 -0.104 0.000 1.119 262 M CB -0.158 32.245 32.600 -0.328 0.000 1.377 262 M HN 0.039 nan 8.290 nan 0.000 0.415 263 R N 0.524 121.079 120.500 0.092 0.000 2.226 263 R HA -0.195 4.149 4.340 0.006 0.000 0.246 263 R C 1.718 178.066 176.300 0.079 0.000 1.161 263 R CA 1.777 57.935 56.100 0.097 0.000 0.997 263 R CB -0.056 30.307 30.300 0.106 0.000 0.870 263 R HN 0.471 nan 8.270 nan 0.000 0.465 264 K N -1.697 118.744 120.400 0.069 0.000 2.044 264 K HA 0.047 4.371 4.320 0.006 0.000 0.204 264 K C 1.287 177.917 176.600 0.050 0.000 1.049 264 K CA 1.052 57.373 56.287 0.056 0.000 0.945 264 K CB 0.114 32.645 32.500 0.053 0.000 0.724 264 K HN 0.401 nan 8.250 nan 0.000 0.440 265 G N 2.118 110.950 108.800 0.054 0.000 2.159 265 G HA2 -0.194 3.770 3.960 0.006 0.000 0.227 265 G HA3 -0.194 3.770 3.960 0.006 0.000 0.227 265 G C -0.080 174.832 174.900 0.020 0.000 0.986 265 G CA 0.353 45.493 45.100 0.067 0.000 0.651 265 G HN 0.420 nan 8.290 nan 0.000 0.523 266 N N 0.463 119.169 118.700 0.010 0.000 2.480 266 N HA 0.180 4.924 4.740 0.006 0.000 0.281 266 N C -0.227 175.279 175.510 -0.007 0.000 1.381 266 N CA -0.638 52.400 53.050 -0.020 0.000 0.903 266 N CB -0.192 38.287 38.487 -0.013 0.000 1.274 266 N HN 0.342 nan 8.380 nan 0.000 0.505 267 N N 0.318 119.024 118.700 0.011 0.000 2.476 267 N HA 0.185 4.928 4.740 0.006 0.000 0.275 267 N C 0.361 175.888 175.510 0.027 0.000 1.190 267 N CA -0.223 52.844 53.050 0.029 0.000 0.977 267 N CB 1.134 39.648 38.487 0.046 0.000 1.200 267 N HN 0.309 nan 8.380 nan 0.000 0.515 268 c N -0.135 118.491 118.600 0.044 0.000 3.860 268 c HA -0.189 4.385 4.570 0.006 0.000 0.292 268 c C 0.753 174.863 174.090 0.033 0.000 1.445 268 c CA -0.018 56.344 56.329 0.055 0.000 2.040 268 c CB -3.000 39.563 42.510 0.089 0.000 1.314 268 c HN 1.080 nan 8.230 nan 0.000 0.678 269 N N -1.555 117.149 118.700 0.006 0.000 2.900 269 N HA -0.164 4.580 4.740 0.006 0.000 0.240 269 N C -0.536 174.931 175.510 -0.072 0.000 0.953 269 N CA 1.418 54.457 53.050 -0.018 0.000 0.950 269 N CB -0.541 37.949 38.487 0.005 0.000 1.102 269 N HN 0.799 nan 8.380 nan 0.000 0.593 270 D N 0.177 120.507 120.400 -0.116 0.000 2.294 270 D HA 0.321 4.965 4.640 0.006 0.000 0.250 270 D C -0.036 176.032 176.300 -0.386 0.000 1.058 270 D CA 0.112 53.918 54.000 -0.324 0.000 0.950 270 D CB 1.656 42.227 40.800 -0.381 0.000 1.158 270 D HN -0.016 nan 8.370 nan 0.000 0.453 271 S N 1.244 116.576 115.700 -0.613 0.000 2.653 271 S HA 0.465 4.938 4.470 0.006 0.000 0.272 271 S C -1.508 172.749 174.600 -0.571 0.000 1.221 271 S CA -0.696 57.250 58.200 -0.423 0.000 1.149 271 S CB -0.544 62.512 63.200 -0.241 0.000 1.029 271 S HN 0.270 nan 8.310 nan 0.000 0.481 272 F N 3.135 123.020 119.950 -0.109 0.000 2.434 272 F HA 0.359 4.890 4.527 0.007 0.000 0.355 272 F C 0.823 176.581 175.800 -0.071 0.000 1.115 272 F CA -0.809 57.118 58.000 -0.122 0.000 1.010 272 F CB 1.728 40.608 39.000 -0.200 0.000 1.234 272 F HN 0.498 nan 8.300 nan 0.000 0.439 273 S N 2.845 118.617 115.700 0.120 0.000 2.596 273 S HA 0.312 4.785 4.470 0.006 0.000 0.298 273 S C 1.213 175.874 174.600 0.102 0.000 1.255 273 S CA 1.070 59.322 58.200 0.086 0.000 1.083 273 S CB -0.018 63.222 63.200 0.067 0.000 0.837 273 S HN 1.205 nan 8.310 nan 0.000 0.499 274 G N 3.499 112.364 108.800 0.108 0.000 2.184 274 G HA2 -0.147 3.817 3.960 0.006 0.000 0.264 274 G HA3 -0.147 3.817 3.960 0.006 0.000 0.264 274 G C 1.214 176.158 174.900 0.073 0.000 0.975 274 G CA 0.543 45.728 45.100 0.142 0.000 0.642 274 G HN 2.271 nan 8.290 nan 0.000 0.536 275 G N -0.692 108.144 108.800 0.060 0.000 2.160 275 G HA2 -0.032 3.932 3.960 0.006 0.000 0.251 275 G HA3 -0.032 3.932 3.960 0.006 0.000 0.251 275 G C 0.420 175.259 174.900 -0.102 0.000 1.008 275 G CA 1.164 46.275 45.100 0.017 0.000 0.724 275 G HN 2.302 nan 8.290 nan 0.000 0.514 276 I N -3.631 116.864 120.570 -0.125 0.000 3.042 276 I HA 0.988 5.162 4.170 0.006 0.000 0.310 276 I C -0.440 175.560 176.117 -0.194 0.000 1.117 276 I CA -0.757 60.420 61.300 -0.205 0.000 1.003 276 I CB 2.622 40.482 38.000 -0.233 0.000 1.228 276 I HN 0.184 nan 8.210 nan 0.000 0.443 277 T N 1.586 115.987 114.554 -0.255 0.000 2.840 277 T HA 0.245 4.599 4.350 0.006 0.000 0.317 277 T C -1.607 172.718 174.700 -0.624 0.000 1.401 277 T CA -0.734 61.184 62.100 -0.303 0.000 1.028 277 T CB 1.736 70.312 68.868 -0.487 0.000 1.317 277 T HN 0.892 nan 8.240 nan 0.000 0.495 278 N N 1.205 119.527 118.700 -0.629 0.000 2.488 278 N HA 0.256 5.000 4.740 0.006 0.000 0.274 278 N C 1.496 176.757 175.510 -0.415 0.000 1.111 278 N CA 0.392 52.918 53.050 -0.873 0.000 0.974 278 N CB 1.277 39.481 38.487 -0.470 0.000 1.089 278 N HN 0.792 nan 8.380 nan 0.000 0.465 279 G N 3.278 111.806 108.800 -0.452 0.000 2.672 279 G HA2 -0.368 3.596 3.960 0.006 0.000 0.218 279 G HA3 -0.368 3.596 3.960 0.006 0.000 0.218 279 G C 1.340 176.130 174.900 -0.183 0.000 1.238 279 G CA 1.379 46.310 45.100 -0.283 0.000 0.791 279 G HN 0.757 nan 8.290 nan 0.000 0.606 280 A N -0.502 122.235 122.820 -0.138 0.000 1.948 280 A HA -0.194 4.130 4.320 0.006 0.000 0.220 280 A C 2.175 179.769 177.584 0.017 0.000 1.177 280 A CA 2.097 54.097 52.037 -0.061 0.000 0.636 280 A CB -0.884 18.097 19.000 -0.032 0.000 0.815 280 A HN 0.622 nan 8.150 nan 0.000 0.449 281 H N -2.335 116.714 119.070 -0.035 0.000 2.387 281 H HA -0.189 4.370 4.556 0.006 0.000 0.299 281 H C 1.973 177.404 175.328 0.172 0.000 1.090 281 H CA 2.064 58.137 56.048 0.041 0.000 1.332 281 H CB -0.260 29.507 29.762 0.009 0.000 1.386 281 H HN 0.705 nan 8.280 nan 0.000 0.516 282 W N 2.029 123.329 121.300 0.000 0.000 2.338 282 W HA -0.164 4.500 4.660 0.006 0.000 0.325 282 W C -0.044 176.500 176.519 0.042 0.000 1.206 282 W CA 2.136 59.499 57.345 0.030 0.000 1.257 282 W CB -0.698 28.677 29.460 -0.142 0.000 1.184 282 W HN 0.203 nan 8.180 nan 0.000 0.456 283 Y N -2.142 118.176 120.300 0.030 0.000 2.521 283 Y HA 0.454 5.008 4.550 0.006 0.000 0.328 283 Y C -0.640 175.170 175.900 -0.151 0.000 1.151 283 Y CA -1.910 56.112 58.100 -0.130 0.000 1.054 283 Y CB -0.171 38.134 38.460 -0.259 0.000 1.338 283 Y HN -0.042 nan 8.280 nan 0.000 0.453 284 E N 3.173 123.415 120.200 0.070 0.000 2.383 284 E HA 0.494 4.848 4.350 0.006 0.000 0.264 284 E C -1.014 175.624 176.600 0.064 0.000 1.050 284 E CA -0.454 55.956 56.400 0.016 0.000 0.896 284 E CB 1.289 31.008 29.700 0.031 0.000 0.982 284 E HN 0.628 nan 8.360 nan 0.000 0.424 285 L N -1.614 119.614 121.223 0.009 0.000 2.540 285 L HA 0.646 4.990 4.340 0.006 0.000 0.256 285 L C -0.825 176.065 176.870 0.034 0.000 1.001 285 L CA -0.766 54.093 54.840 0.032 0.000 0.843 285 L CB 2.142 44.211 42.059 0.017 0.000 1.436 285 L HN 0.211 nan 8.230 nan 0.000 0.410 286 S N -0.411 115.321 115.700 0.053 0.000 2.542 286 S HA 0.800 5.274 4.470 0.006 0.000 0.293 286 S C 0.520 175.168 174.600 0.080 0.000 1.089 286 S CA -0.088 58.157 58.200 0.075 0.000 0.961 286 S CB 1.501 64.758 63.200 0.095 0.000 1.062 286 S HN 1.766 nan 8.310 nan 0.000 0.483 287 G N 1.210 110.077 108.800 0.112 0.000 2.132 287 G HA2 -0.134 3.830 3.960 0.006 0.000 0.234 287 G HA3 -0.134 3.830 3.960 0.006 0.000 0.234 287 G C 0.355 175.365 174.900 0.183 0.000 0.989 287 G CA -0.308 44.877 45.100 0.142 0.000 0.676 287 G HN 1.098 nan 8.290 nan 0.000 0.522 288 G N -0.950 107.919 108.800 0.115 0.000 2.527 288 G HA2 0.489 4.453 3.960 0.006 0.000 0.248 288 G HA3 0.489 4.453 3.960 0.006 0.000 0.248 288 G C 1.047 175.880 174.900 -0.111 0.000 1.231 288 G CA 0.346 45.462 45.100 0.028 0.000 0.838 288 G HN 0.503 nan 8.290 nan 0.000 0.570 289 M N 0.570 119.892 119.600 -0.463 0.000 2.175 289 M HA -0.110 4.374 4.480 0.006 0.000 0.264 289 M C 2.510 178.664 176.300 -0.243 0.000 1.063 289 M CA 1.493 56.262 55.300 -0.885 0.000 1.119 289 M CB -0.146 31.822 32.600 -1.054 0.000 1.377 289 M HN 0.828 nan 8.290 nan 0.000 0.415 290 Q N 0.412 120.130 119.800 -0.137 0.000 1.975 290 Q HA -0.258 4.086 4.340 0.006 0.000 0.205 290 Q C 1.215 177.238 176.000 0.039 0.000 0.990 290 Q CA 2.435 58.204 55.803 -0.057 0.000 0.845 290 Q CB -0.166 28.510 28.738 -0.103 0.000 0.913 290 Q HN 0.488 nan 8.270 nan 0.000 0.420 291 D N -0.256 120.190 120.400 0.076 0.000 2.219 291 D HA -0.118 4.525 4.640 0.006 0.000 0.205 291 D C 1.476 177.969 176.300 0.321 0.000 0.970 291 D CA 0.554 54.673 54.000 0.197 0.000 0.851 291 D CB -0.321 40.623 40.800 0.240 0.000 0.943 291 D HN 0.282 nan 8.370 nan 0.000 0.488 292 F N 1.820 121.872 119.950 0.171 0.000 2.102 292 F HA -0.186 4.345 4.527 0.006 0.000 0.298 292 F C 1.893 177.882 175.800 0.314 0.000 1.105 292 F CA 1.295 59.466 58.000 0.285 0.000 1.239 292 F CB -0.246 38.802 39.000 0.080 0.000 0.991 292 F HN -0.111 nan 8.300 nan 0.000 0.474 293 N N -0.538 118.252 118.700 0.149 0.000 2.060 293 N HA -0.304 4.439 4.740 0.006 0.000 0.195 293 N C 1.877 177.449 175.510 0.103 0.000 1.028 293 N CA 2.079 55.174 53.050 0.074 0.000 0.861 293 N CB -0.814 37.752 38.487 0.131 0.000 1.029 293 N HN 0.432 nan 8.380 nan 0.000 0.428 294 Y N 1.200 121.520 120.300 0.033 0.000 2.220 294 Y HA 0.040 4.594 4.550 0.007 0.000 0.291 294 Y C 2.300 178.183 175.900 -0.028 0.000 1.129 294 Y CA 1.272 59.379 58.100 0.012 0.000 1.161 294 Y CB -0.350 38.075 38.460 -0.060 0.000 0.997 294 Y HN 0.033 nan 8.280 nan 0.000 0.522 295 A N -1.521 121.287 122.820 -0.019 0.000 2.021 295 A HA 0.038 4.362 4.320 0.006 0.000 0.216 295 A C 1.151 178.362 177.584 -0.622 0.000 1.163 295 A CA 0.965 52.820 52.037 -0.303 0.000 0.676 295 A CB -0.781 18.080 19.000 -0.233 0.000 0.818 295 A HN 0.443 nan 8.150 nan 0.000 0.453 296 F N -0.461 119.290 119.950 -0.332 0.000 2.688 296 F HA 0.280 4.811 4.527 0.006 0.000 0.310 296 F C 0.929 176.549 175.800 -0.300 0.000 1.098 296 F CA 0.446 58.220 58.000 -0.376 0.000 1.228 296 F CB 0.490 39.081 39.000 -0.682 0.000 1.042 296 F HN 0.228 nan 8.300 nan 0.000 0.557 297 S N -1.481 114.154 115.700 -0.109 0.000 2.757 297 S HA 0.319 4.793 4.470 0.006 0.000 0.285 297 S C 0.027 174.619 174.600 -0.014 0.000 1.196 297 S CA -0.748 57.426 58.200 -0.043 0.000 0.856 297 S CB 0.911 64.105 63.200 -0.010 0.000 1.212 297 S HN -0.105 nan 8.310 nan 0.000 0.516 298 N N -0.075 118.653 118.700 0.047 0.000 2.424 298 N HA 0.131 4.875 4.740 0.006 0.000 0.178 298 N C 0.493 176.159 175.510 0.260 0.000 1.060 298 N CA 0.318 53.439 53.050 0.118 0.000 0.901 298 N CB -0.583 37.952 38.487 0.080 0.000 0.979 298 N HN 0.622 nan 8.380 nan 0.000 0.451 299 C N 1.184 120.615 119.300 0.219 0.000 2.653 299 C HA 0.212 4.676 4.460 0.006 0.000 0.421 299 C C 0.191 175.518 174.990 0.562 0.000 1.334 299 C CA -0.460 58.714 59.018 0.261 0.000 1.885 299 C CB -1.447 26.378 27.740 0.142 0.000 2.645 299 C HN 0.276 nan 8.230 nan 0.000 0.601 300 F N 4.618 124.611 119.950 0.071 0.000 2.293 300 F HA 0.286 4.817 4.527 0.006 0.000 0.370 300 F C 0.446 176.322 175.800 0.126 0.000 1.090 300 F CA -0.452 57.612 58.000 0.107 0.000 1.133 300 F CB 0.455 39.275 39.000 -0.300 0.000 1.360 300 F HN 0.667 nan 8.300 nan 0.000 0.489 301 E N 4.797 125.208 120.200 0.353 0.000 2.174 301 E HA 0.439 4.793 4.350 0.006 0.000 0.282 301 E C -1.029 175.686 176.600 0.193 0.000 0.992 301 E CA -0.514 56.000 56.400 0.190 0.000 0.803 301 E CB 1.152 30.898 29.700 0.077 0.000 1.090 301 E HN 0.606 nan 8.360 nan 0.000 0.396 302 L N 3.035 124.327 121.223 0.114 0.000 2.399 302 L HA 0.389 4.733 4.340 0.006 0.000 0.265 302 L C 0.032 176.832 176.870 -0.116 0.000 1.089 302 L CA -0.746 54.114 54.840 0.033 0.000 0.802 302 L CB 1.815 43.887 42.059 0.021 0.000 1.180 302 L HN 0.597 nan 8.230 nan 0.000 0.454 303 T N 2.828 117.291 114.554 -0.151 0.000 2.771 303 T HA 0.593 4.946 4.350 0.006 0.000 0.281 303 T C -0.220 174.335 174.700 -0.242 0.000 0.982 303 T CA -0.227 61.754 62.100 -0.198 0.000 0.978 303 T CB 0.883 69.622 68.868 -0.215 0.000 0.930 303 T HN 0.247 nan 8.240 nan 0.000 0.447 304 I N 2.952 123.338 120.570 -0.307 0.000 2.418 304 I HA 0.294 4.468 4.170 0.006 0.000 0.287 304 I C -0.033 176.029 176.117 -0.091 0.000 1.008 304 I CA -0.903 60.199 61.300 -0.330 0.000 1.104 304 I CB 1.755 39.374 38.000 -0.635 0.000 1.264 304 I HN 0.405 nan 8.210 nan 0.000 0.438 305 E N 6.806 126.966 120.200 -0.066 0.000 2.167 305 E HA 0.288 4.641 4.350 0.006 0.000 0.284 305 E C 0.364 176.987 176.600 0.039 0.000 1.016 305 E CA -0.231 56.201 56.400 0.053 0.000 0.817 305 E CB 2.352 32.080 29.700 0.046 0.000 1.080 305 E HN 0.611 nan 8.360 nan 0.000 0.397 306 L N 1.107 122.403 121.223 0.121 0.000 2.269 306 L HA 0.032 4.375 4.340 0.006 0.000 0.200 306 L C 0.954 177.903 176.870 0.133 0.000 1.069 306 L CA 0.515 55.439 54.840 0.139 0.000 0.804 306 L CB 0.122 42.289 42.059 0.180 0.000 0.987 306 L HN 0.357 nan 8.230 nan 0.000 0.468 307 S N -3.127 112.655 115.700 0.137 0.000 2.570 307 S HA 0.238 4.712 4.470 0.006 0.000 0.286 307 S C 0.383 175.062 174.600 0.132 0.000 1.099 307 S CA -0.902 57.382 58.200 0.139 0.000 0.913 307 S CB 1.607 64.900 63.200 0.154 0.000 1.085 307 S HN 0.040 nan 8.310 nan 0.000 0.480 308 c N 0.481 119.155 118.600 0.122 0.000 2.446 308 c HA 0.106 4.680 4.570 0.006 0.000 0.277 308 c C 1.711 175.876 174.090 0.126 0.000 1.275 308 c CA 0.067 56.468 56.329 0.120 0.000 1.727 308 c CB -0.870 41.700 42.510 0.101 0.000 2.010 308 c HN 0.900 nan 8.230 nan 0.000 0.486 309 c N 2.354 121.031 118.600 0.129 0.000 2.394 309 c HA 0.235 4.809 4.570 0.006 0.000 0.362 309 c C 1.730 175.915 174.090 0.158 0.000 1.268 309 c CA -0.540 55.871 56.329 0.137 0.000 1.828 309 c CB -0.601 41.992 42.510 0.139 0.000 2.442 309 c HN 0.583 nan 8.230 nan 0.000 0.549 310 K N 3.186 123.679 120.400 0.156 0.000 2.032 310 K HA -0.138 4.186 4.320 0.006 0.000 0.209 310 K C 0.238 176.942 176.600 0.174 0.000 1.048 310 K CA 1.695 58.075 56.287 0.154 0.000 0.927 310 K CB 0.013 32.600 32.500 0.145 0.000 0.712 310 K HN 0.815 nan 8.250 nan 0.000 0.441 311 Y N 1.444 121.783 120.300 0.065 0.000 2.787 311 Y HA 0.217 4.770 4.550 0.007 0.000 0.352 311 Y C -2.619 173.335 175.900 0.089 0.000 1.027 311 Y CA -3.103 55.018 58.100 0.034 0.000 1.219 311 Y CB 1.141 39.583 38.460 -0.031 0.000 1.110 311 Y HN -0.004 nan 8.280 nan 0.000 0.614 312 P HA 0.168 nan 4.420 nan 0.000 0.277 312 P C -0.763 176.801 177.300 0.440 0.000 1.276 312 P CA -0.196 63.108 63.100 0.340 0.000 0.788 312 P CB 0.799 32.668 31.700 0.282 0.000 1.114 313 A N -0.168 122.829 122.820 0.294 0.000 2.279 313 A HA 0.551 4.875 4.320 0.006 0.000 0.303 313 A C 1.541 179.253 177.584 0.215 0.000 1.108 313 A CA 0.166 52.370 52.037 0.279 0.000 0.830 313 A CB -0.115 18.977 19.000 0.154 0.000 1.106 313 A HN 0.511 nan 8.150 nan 0.000 0.493 314 A N 1.097 124.002 122.820 0.142 0.000 1.884 314 A HA -0.203 4.121 4.320 0.006 0.000 0.219 314 A C 2.430 180.029 177.584 0.025 0.000 1.197 314 A CA 3.116 55.130 52.037 -0.038 0.000 0.637 314 A CB -1.538 17.473 19.000 0.017 0.000 0.827 314 A HN 1.889 nan 8.150 nan 0.000 0.450 315 S N -1.343 114.397 115.700 0.067 0.000 2.441 315 S HA -0.198 4.276 4.470 0.006 0.000 0.242 315 S C 1.718 176.365 174.600 0.080 0.000 1.018 315 S CA 2.076 60.318 58.200 0.069 0.000 0.988 315 S CB -1.263 61.975 63.200 0.065 0.000 0.778 315 S HN 0.542 nan 8.310 nan 0.000 0.498 316 T N 2.786 117.396 114.554 0.094 0.000 2.821 316 T HA 0.145 4.499 4.350 0.006 0.000 0.267 316 T C 1.642 176.417 174.700 0.125 0.000 1.046 316 T CA 1.317 63.484 62.100 0.112 0.000 1.139 316 T CB -0.529 68.422 68.868 0.138 0.000 0.871 316 T HN 0.397 nan 8.240 nan 0.000 0.454 317 L N 0.937 122.228 121.223 0.113 0.000 2.021 317 L HA -0.131 4.213 4.340 0.006 0.000 0.215 317 L C -0.517 176.515 176.870 0.271 0.000 1.074 317 L CA 1.652 56.598 54.840 0.175 0.000 0.760 317 L CB -1.881 40.253 42.059 0.125 0.000 0.889 317 L HN 0.203 nan 8.230 nan 0.000 0.433 318 P HA -0.174 nan 4.420 nan 0.000 0.216 318 P C 1.550 178.971 177.300 0.202 0.000 1.150 318 P CA 1.191 64.396 63.100 0.175 0.000 0.837 318 P CB 0.064 31.814 31.700 0.083 0.000 0.786 319 Q N -0.496 119.391 119.800 0.144 0.000 2.050 319 Q HA -0.186 4.158 4.340 0.006 0.000 0.202 319 Q C 2.210 178.275 176.000 0.108 0.000 0.980 319 Q CA 1.428 57.294 55.803 0.105 0.000 0.840 319 Q CB -0.537 28.253 28.738 0.086 0.000 0.898 319 Q HN 0.239 nan 8.270 nan 0.000 0.424 320 E N -0.123 120.171 120.200 0.157 0.000 2.085 320 E HA -0.237 4.117 4.350 0.006 0.000 0.194 320 E C 1.568 178.263 176.600 0.160 0.000 0.994 320 E CA 0.949 57.443 56.400 0.157 0.000 0.801 320 E CB -0.616 29.198 29.700 0.191 0.000 0.743 320 E HN 0.564 nan 8.360 nan 0.000 0.453 321 W N 1.803 123.153 121.300 0.085 0.000 2.302 321 W HA -0.327 4.336 4.660 0.006 0.000 0.320 321 W C 1.923 178.421 176.519 -0.035 0.000 1.241 321 W CA 1.948 59.329 57.345 0.059 0.000 1.264 321 W CB -0.214 29.295 29.460 0.081 0.000 1.154 321 W HN 0.128 nan 8.180 nan 0.000 0.483 322 Q N 0.295 119.979 119.800 -0.193 0.000 2.170 322 Q HA -0.173 4.171 4.340 0.006 0.000 0.203 322 Q C 2.359 178.134 176.000 -0.375 0.000 0.976 322 Q CA 2.129 57.730 55.803 -0.336 0.000 0.858 322 Q CB -0.344 28.337 28.738 -0.095 0.000 0.907 322 Q HN 0.336 nan 8.270 nan 0.000 0.433 323 R N -0.622 119.691 120.500 -0.311 0.000 2.073 323 R HA 0.056 4.400 4.340 0.006 0.000 0.229 323 R C 1.661 177.632 176.300 -0.548 0.000 1.120 323 R CA 1.301 57.134 56.100 -0.444 0.000 0.967 323 R CB -0.135 29.877 30.300 -0.479 0.000 0.862 323 R HN 0.291 nan 8.270 nan 0.000 0.436 324 N N 0.829 119.283 118.700 -0.410 0.000 2.424 324 N HA -0.073 4.671 4.740 0.006 0.000 0.178 324 N C 1.372 176.598 175.510 -0.473 0.000 1.060 324 N CA 0.298 53.167 53.050 -0.302 0.000 0.901 324 N CB 0.209 38.682 38.487 -0.023 0.000 0.979 324 N HN 0.229 nan 8.380 nan 0.000 0.451 325 K N 1.859 121.822 120.400 -0.728 0.000 1.987 325 K HA -0.164 4.160 4.320 0.006 0.000 0.216 325 K C 2.046 178.330 176.600 -0.528 0.000 1.051 325 K CA 1.726 57.440 56.287 -0.954 0.000 0.942 325 K CB -0.091 31.678 32.500 -1.219 0.000 0.722 325 K HN 0.040 nan 8.250 nan 0.000 0.444 326 A N 0.455 123.026 122.820 -0.415 0.000 1.908 326 A HA -0.147 4.177 4.320 0.006 0.000 0.218 326 A C 2.161 179.587 177.584 -0.263 0.000 1.181 326 A CA 2.197 54.074 52.037 -0.266 0.000 0.627 326 A CB -0.601 18.271 19.000 -0.214 0.000 0.818 326 A HN 0.425 nan 8.150 nan 0.000 0.445 327 S N -0.328 115.122 115.700 -0.416 0.000 2.402 327 S HA -0.031 4.443 4.470 0.006 0.000 0.229 327 S C 1.758 176.081 174.600 -0.463 0.000 1.021 327 S CA 1.276 59.088 58.200 -0.647 0.000 0.974 327 S CB -0.344 62.018 63.200 -1.397 0.000 0.800 327 S HN 0.495 nan 8.310 nan 0.000 0.484 328 L N 0.492 121.554 121.223 -0.269 0.000 2.109 328 L HA -0.020 4.323 4.340 0.006 0.000 0.207 328 L C 1.938 178.930 176.870 0.203 0.000 1.086 328 L CA 0.521 55.415 54.840 0.091 0.000 0.760 328 L CB -0.269 41.809 42.059 0.032 0.000 0.910 328 L HN 0.264 nan 8.230 nan 0.000 0.437 329 L N -0.906 120.349 121.223 0.053 0.000 2.068 329 L HA -0.114 4.230 4.340 0.006 0.000 0.204 329 L C 2.628 179.550 176.870 0.086 0.000 1.076 329 L CA 1.537 56.432 54.840 0.092 0.000 0.753 329 L CB -1.312 40.778 42.059 0.051 0.000 0.910 329 L HN 0.240 nan 8.230 nan 0.000 0.439 330 Q N -0.475 119.345 119.800 0.033 0.000 2.124 330 Q HA -0.188 4.156 4.340 0.006 0.000 0.202 330 Q C 2.364 178.413 176.000 0.082 0.000 0.977 330 Q CA 1.207 57.034 55.803 0.039 0.000 0.850 330 Q CB -0.546 28.190 28.738 -0.004 0.000 0.901 330 Q HN 0.447 nan 8.270 nan 0.000 0.429 331 L N 0.244 121.544 121.223 0.128 0.000 1.970 331 L HA -0.221 4.122 4.340 0.006 0.000 0.212 331 L C 2.300 179.261 176.870 0.152 0.000 1.071 331 L CA 1.166 56.125 54.840 0.199 0.000 0.751 331 L CB -0.388 41.901 42.059 0.382 0.000 0.889 331 L HN 0.205 nan 8.230 nan 0.000 0.432 332 L N -0.397 120.928 121.223 0.170 0.000 2.021 332 L HA -0.308 4.035 4.340 0.006 0.000 0.215 332 L C 2.843 179.740 176.870 0.044 0.000 1.074 332 L CA 1.512 56.382 54.840 0.050 0.000 0.760 332 L CB -0.705 41.386 42.059 0.054 0.000 0.889 332 L HN 0.309 nan 8.230 nan 0.000 0.433 333 R N -0.312 120.256 120.500 0.113 0.000 2.200 333 R HA -0.154 4.189 4.340 0.006 0.000 0.234 333 R C 2.085 178.473 176.300 0.148 0.000 1.127 333 R CA 0.787 57.003 56.100 0.192 0.000 0.989 333 R CB -0.304 30.072 30.300 0.128 0.000 0.869 333 R HN 0.517 nan 8.270 nan 0.000 0.459 334 Q N -0.010 119.823 119.800 0.055 0.000 2.437 334 Q HA -0.018 4.326 4.340 0.006 0.000 0.210 334 Q C 1.581 177.526 176.000 -0.091 0.000 0.972 334 Q CA 0.908 56.714 55.803 0.005 0.000 0.903 334 Q CB 0.002 28.744 28.738 0.007 0.000 0.967 334 Q HN 0.275 nan 8.270 nan 0.000 0.486 335 A N 0.210 122.912 122.820 -0.198 0.000 2.255 335 A HA -0.112 4.212 4.320 0.006 0.000 0.206 335 A C 0.885 178.132 177.584 -0.562 0.000 1.193 335 A CA 0.580 52.372 52.037 -0.409 0.000 0.794 335 A CB -0.306 18.390 19.000 -0.506 0.000 0.794 335 A HN 0.307 nan 8.150 nan 0.000 0.481 336 H N -0.760 118.278 119.070 -0.053 0.000 2.893 336 H HA 0.213 4.772 4.556 0.006 0.000 0.270 336 H C 0.802 176.118 175.328 -0.021 0.000 1.095 336 H CA -0.102 55.933 56.048 -0.022 0.000 1.186 336 H CB 0.017 29.772 29.762 -0.012 0.000 1.562 336 H HN 0.688 nan 8.280 nan 0.000 0.536 337 I N -1.063 119.525 120.570 0.029 0.000 3.269 337 I HA 0.452 4.626 4.170 0.006 0.000 0.287 337 I C 1.315 177.418 176.117 -0.023 0.000 1.152 337 I CA 0.349 61.652 61.300 0.006 0.000 1.263 337 I CB 0.483 38.474 38.000 -0.015 0.000 1.439 337 I HN 0.256 nan 8.210 nan 0.000 0.637 338 G N 3.167 111.948 108.800 -0.032 0.000 2.527 338 G HA2 -0.241 3.723 3.960 0.006 0.000 0.268 338 G HA3 -0.241 3.723 3.960 0.006 0.000 0.268 338 G C -0.323 174.554 174.900 -0.039 0.000 1.175 338 G CA 0.421 45.480 45.100 -0.068 0.000 0.962 338 G HN 1.281 nan 8.290 nan 0.000 0.560 339 I N -1.503 119.046 120.570 -0.035 0.000 3.206 339 I HA 0.978 5.151 4.170 0.006 0.000 0.313 339 I C -0.394 175.648 176.117 -0.125 0.000 1.103 339 I CA -0.872 60.408 61.300 -0.033 0.000 0.985 339 I CB 2.422 40.443 38.000 0.035 0.000 1.240 339 I HN 1.117 nan 8.210 nan 0.000 0.464 340 K N 0.856 121.067 120.400 -0.316 0.000 2.597 340 K HA 0.888 5.212 4.320 0.006 0.000 0.282 340 K C -0.912 175.174 176.600 -0.858 0.000 0.975 340 K CA -0.768 55.037 56.287 -0.804 0.000 0.867 340 K CB 2.106 34.224 32.500 -0.636 0.000 1.465 340 K HN 1.170 nan 8.250 nan 0.000 0.417 341 G N 0.594 108.633 108.800 -1.269 0.000 2.325 341 G HA2 0.383 4.347 3.960 0.006 0.000 0.295 341 G HA3 0.383 4.347 3.960 0.006 0.000 0.295 341 G C -2.028 172.623 174.900 -0.416 0.000 1.274 341 G CA -1.138 43.588 45.100 -0.624 0.000 0.857 341 G HN 0.424 nan 8.290 nan 0.000 0.499 342 L N 0.085 121.268 121.223 -0.067 0.000 2.362 342 L HA 0.691 5.035 4.340 0.006 0.000 0.271 342 L C -0.411 176.556 176.870 0.162 0.000 1.002 342 L CA -1.213 53.625 54.840 -0.004 0.000 0.818 342 L CB 2.260 44.271 42.059 -0.081 0.000 1.298 342 L HN 0.308 nan 8.230 nan 0.000 0.420 343 V N 1.423 121.397 119.914 0.100 0.000 2.350 343 V HA 0.515 4.639 4.120 0.006 0.000 0.276 343 V C 0.097 176.171 176.094 -0.032 0.000 1.028 343 V CA -0.161 62.174 62.300 0.058 0.000 0.860 343 V CB 1.397 33.184 31.823 -0.060 0.000 0.990 343 V HN 0.837 nan 8.190 nan 0.000 0.453 344 T N 2.480 117.027 114.554 -0.011 0.000 2.887 344 T HA 0.370 4.724 4.350 0.006 0.000 0.292 344 T C -0.792 173.915 174.700 0.012 0.000 1.087 344 T CA -0.548 61.541 62.100 -0.018 0.000 1.009 344 T CB 1.826 70.690 68.868 -0.006 0.000 1.203 344 T HN 0.667 nan 8.240 nan 0.000 0.518 345 D N 0.845 121.291 120.400 0.078 0.000 2.378 345 D HA 0.373 5.017 4.640 0.006 0.000 0.238 345 D C 1.285 177.653 176.300 0.113 0.000 1.180 345 D CA 0.474 54.559 54.000 0.142 0.000 0.895 345 D CB 1.113 42.041 40.800 0.213 0.000 1.192 345 D HN 0.630 nan 8.370 nan 0.000 0.438 346 A N 1.585 124.477 122.820 0.121 0.000 1.903 346 A HA -0.237 4.087 4.320 0.006 0.000 0.219 346 A C 2.206 179.837 177.584 0.078 0.000 1.191 346 A CA 2.265 54.353 52.037 0.085 0.000 0.638 346 A CB -0.647 18.398 19.000 0.076 0.000 0.823 346 A HN 0.542 nan 8.150 nan 0.000 0.451 347 S N -1.715 114.042 115.700 0.095 0.000 2.402 347 S HA 0.138 4.612 4.470 0.006 0.000 0.233 347 S C 1.592 176.258 174.600 0.111 0.000 1.030 347 S CA 1.624 59.881 58.200 0.095 0.000 1.003 347 S CB -0.428 62.835 63.200 0.106 0.000 0.813 347 S HN 1.906 nan 8.310 nan 0.000 0.477 348 G N 0.124 108.996 108.800 0.120 0.000 2.138 348 G HA2 -0.229 3.735 3.960 0.006 0.000 0.193 348 G HA3 -0.229 3.735 3.960 0.006 0.000 0.193 348 G C -0.165 174.805 174.900 0.117 0.000 0.998 348 G CA -0.281 44.873 45.100 0.091 0.000 0.668 348 G HN 0.445 nan 8.290 nan 0.000 0.516 349 F N 3.100 123.057 119.950 0.011 0.000 2.436 349 F HA 0.640 5.171 4.527 0.007 0.000 0.340 349 F C -1.837 173.961 175.800 -0.003 0.000 1.113 349 F CA -2.486 55.519 58.000 0.009 0.000 1.022 349 F CB 1.914 40.927 39.000 0.022 0.000 1.128 349 F HN -0.054 nan 8.300 nan 0.000 0.466 350 P HA 0.121 nan 4.420 nan 0.000 0.268 350 P C -0.667 176.561 177.300 -0.120 0.000 1.205 350 P CA 0.300 63.231 63.100 -0.282 0.000 0.771 350 P CB 0.972 32.442 31.700 -0.384 0.000 0.858 351 I N 2.055 122.561 120.570 -0.106 0.000 2.312 351 I HA 0.369 4.543 4.170 0.006 0.000 0.290 351 I C 0.842 176.909 176.117 -0.084 0.000 1.008 351 I CA -0.825 60.412 61.300 -0.105 0.000 1.226 351 I CB 1.299 39.125 38.000 -0.289 0.000 1.371 351 I HN 0.314 nan 8.210 nan 0.000 0.468 352 A N 3.797 126.600 122.820 -0.028 0.000 2.340 352 A HA 0.346 4.670 4.320 0.006 0.000 0.268 352 A C 0.483 178.059 177.584 -0.013 0.000 1.100 352 A CA -0.090 51.936 52.037 -0.018 0.000 0.803 352 A CB 0.142 19.151 19.000 0.014 0.000 1.043 352 A HN 0.920 nan 8.150 nan 0.000 0.488 353 D N -1.332 119.056 120.400 -0.021 0.000 3.012 353 D HA -0.145 4.499 4.640 0.006 0.000 0.222 353 D C 0.426 176.700 176.300 -0.043 0.000 1.167 353 D CA 1.250 55.237 54.000 -0.021 0.000 0.854 353 D CB -1.173 39.631 40.800 0.008 0.000 1.107 353 D HN 1.050 nan 8.370 nan 0.000 0.421 354 A N -0.081 122.690 122.820 -0.082 0.000 2.366 354 A HA 0.558 4.882 4.320 0.006 0.000 0.249 354 A C 0.352 177.829 177.584 -0.177 0.000 1.084 354 A CA -0.021 51.938 52.037 -0.129 0.000 0.794 354 A CB 0.521 19.410 19.000 -0.185 0.000 1.034 354 A HN 0.340 nan 8.150 nan 0.000 0.491 355 N N -0.780 117.789 118.700 -0.218 0.000 2.400 355 N HA 0.519 5.263 4.740 0.006 0.000 0.288 355 N C -1.450 173.779 175.510 -0.469 0.000 1.024 355 N CA -0.418 52.420 53.050 -0.353 0.000 0.894 355 N CB 2.047 40.322 38.487 -0.354 0.000 1.173 355 N HN 0.326 nan 8.380 nan 0.000 0.487 356 V N 3.193 122.760 119.914 -0.578 0.000 2.378 356 V HA 0.345 4.469 4.120 0.006 0.000 0.288 356 V C -1.058 174.767 176.094 -0.448 0.000 1.016 356 V CA -0.609 61.340 62.300 -0.586 0.000 0.840 356 V CB 0.149 31.439 31.823 -0.889 0.000 0.994 356 V HN 0.606 nan 8.190 nan 0.000 0.431 357 Y N 2.984 123.238 120.300 -0.077 0.000 2.387 357 Y HA 0.688 5.242 4.550 0.006 0.000 0.336 357 Y C 0.114 175.981 175.900 -0.055 0.000 1.067 357 Y CA -0.872 57.237 58.100 0.015 0.000 1.114 357 Y CB 2.156 40.744 38.460 0.212 0.000 1.208 357 Y HN 0.355 nan 8.280 nan 0.000 0.458 358 V N 2.670 122.659 119.914 0.126 0.000 2.495 358 V HA 0.584 4.708 4.120 0.006 0.000 0.298 358 V C -0.092 176.051 176.094 0.081 0.000 1.031 358 V CA -1.391 60.960 62.300 0.085 0.000 0.871 358 V CB 1.396 33.276 31.823 0.095 0.000 0.988 358 V HN 0.932 nan 8.190 nan 0.000 0.432 359 A N 3.513 126.351 122.820 0.031 0.000 2.566 359 A HA 0.477 4.800 4.320 0.006 0.000 0.245 359 A C 1.539 179.164 177.584 0.067 0.000 1.056 359 A CA 0.890 52.931 52.037 0.006 0.000 0.757 359 A CB -0.652 18.338 19.000 -0.016 0.000 0.979 359 A HN 2.302 nan 8.150 nan 0.000 0.508 360 G N 1.115 109.946 108.800 0.052 0.000 2.179 360 G HA2 -0.218 3.746 3.960 0.006 0.000 0.260 360 G HA3 -0.218 3.746 3.960 0.006 0.000 0.260 360 G C 0.244 175.208 174.900 0.105 0.000 0.977 360 G CA 0.537 45.679 45.100 0.069 0.000 0.641 360 G HN 1.153 nan 8.290 nan 0.000 0.533 361 L N -0.439 120.860 121.223 0.126 0.000 3.393 361 L HA 0.374 4.718 4.340 0.006 0.000 0.319 361 L C 1.376 178.346 176.870 0.168 0.000 1.309 361 L CA -0.210 54.718 54.840 0.148 0.000 0.962 361 L CB 0.806 42.963 42.059 0.163 0.000 1.391 361 L HN 0.123 nan 8.230 nan 0.000 0.607 362 E N 0.501 120.803 120.200 0.169 0.000 2.418 362 E HA -0.123 4.231 4.350 0.006 0.000 0.197 362 E C 1.425 178.192 176.600 0.279 0.000 1.026 362 E CA 0.669 57.239 56.400 0.282 0.000 0.862 362 E CB 0.270 30.033 29.700 0.104 0.000 0.799 362 E HN 0.446 nan 8.360 nan 0.000 0.518 363 E N 0.186 120.486 120.200 0.165 0.000 2.371 363 E HA -0.072 4.282 4.350 0.006 0.000 0.194 363 E C 0.531 177.176 176.600 0.075 0.000 1.012 363 E CA 0.500 56.973 56.400 0.121 0.000 0.860 363 E CB 0.275 30.035 29.700 0.099 0.000 0.811 363 E HN -0.172 nan 8.360 nan 0.000 0.502 364 K N 1.506 121.952 120.400 0.077 0.000 2.679 364 K HA 0.216 4.540 4.320 0.006 0.000 0.188 364 K C -2.857 173.722 176.600 -0.034 0.000 1.055 364 K CA -2.701 53.580 56.287 -0.011 0.000 1.006 364 K CB 0.737 33.257 32.500 0.033 0.000 1.317 364 K HN -0.188 nan 8.250 nan 0.000 0.584 365 P HA 0.208 nan 4.420 nan 0.000 0.274 365 P C -0.510 176.639 177.300 -0.251 0.000 1.237 365 P CA -0.335 62.527 63.100 -0.397 0.000 0.793 365 P CB 0.609 31.846 31.700 -0.773 0.000 0.977 366 M N 1.658 121.104 119.600 -0.257 0.000 2.264 366 M HA 0.322 4.805 4.480 0.006 0.000 0.352 366 M C 0.419 176.616 176.300 -0.173 0.000 1.173 366 M CA -0.355 54.864 55.300 -0.134 0.000 1.075 366 M CB 0.949 33.523 32.600 -0.045 0.000 1.621 366 M HN 0.271 nan 8.290 nan 0.000 0.457 367 R N 2.364 122.811 120.500 -0.089 0.000 2.255 367 R HA 0.332 4.675 4.340 0.006 0.000 0.326 367 R C -0.407 175.878 176.300 -0.025 0.000 0.986 367 R CA -0.019 56.033 56.100 -0.081 0.000 0.847 367 R CB 0.833 31.098 30.300 -0.058 0.000 1.111 367 R HN 0.921 nan 8.270 nan 0.000 0.452 368 T N 0.784 115.309 114.554 -0.047 0.000 2.802 368 T HA 0.107 4.461 4.350 0.006 0.000 0.305 368 T C 0.833 175.534 174.700 0.001 0.000 1.053 368 T CA -0.501 61.591 62.100 -0.015 0.000 1.058 368 T CB 0.802 69.640 68.868 -0.049 0.000 0.988 368 T HN 0.588 nan 8.240 nan 0.000 0.539 369 S N 0.890 116.597 115.700 0.012 0.000 2.661 369 S HA 0.317 4.790 4.470 0.006 0.000 0.265 369 S C 1.102 175.693 174.600 -0.015 0.000 1.225 369 S CA -0.954 57.259 58.200 0.022 0.000 0.986 369 S CB 0.562 63.806 63.200 0.073 0.000 1.008 369 S HN 0.763 nan 8.310 nan 0.000 0.565 370 K N 0.251 120.645 120.400 -0.010 0.000 2.281 370 K HA -0.034 4.290 4.320 0.006 0.000 0.203 370 K C 1.611 178.174 176.600 -0.062 0.000 1.046 370 K CA 1.140 57.416 56.287 -0.018 0.000 0.938 370 K CB -0.184 32.316 32.500 -0.001 0.000 0.737 370 K HN 0.464 nan 8.250 nan 0.000 0.458 371 R N -0.155 120.300 120.500 -0.076 0.000 2.426 371 R HA 0.097 4.441 4.340 0.006 0.000 0.263 371 R C 0.557 176.766 176.300 -0.152 0.000 0.961 371 R CA 0.428 56.447 56.100 -0.135 0.000 1.086 371 R CB 0.579 30.816 30.300 -0.105 0.000 1.186 371 R HN 0.273 nan 8.270 nan 0.000 0.537 372 G N 2.260 110.989 108.800 -0.119 0.000 2.225 372 G HA2 -0.323 3.641 3.960 0.006 0.000 0.267 372 G HA3 -0.323 3.641 3.960 0.006 0.000 0.267 372 G C -0.334 174.494 174.900 -0.120 0.000 1.024 372 G CA 0.410 45.445 45.100 -0.108 0.000 0.784 372 G HN 0.503 nan 8.290 nan 0.000 0.507 373 E N -0.754 119.333 120.200 -0.188 0.000 2.277 373 E HA 0.685 5.039 4.350 0.006 0.000 0.274 373 E C -0.117 176.199 176.600 -0.475 0.000 1.022 373 E CA -0.938 55.199 56.400 -0.438 0.000 0.853 373 E CB 1.010 30.330 29.700 -0.634 0.000 1.086 373 E HN 0.757 nan 8.360 nan 0.000 0.397 374 Y N -0.990 118.835 120.300 -0.792 0.000 2.562 374 Y HA 0.600 5.154 4.550 0.006 0.000 0.345 374 Y C -1.702 173.760 175.900 -0.730 0.000 1.045 374 Y CA -1.374 56.401 58.100 -0.543 0.000 1.028 374 Y CB 1.520 39.833 38.460 -0.245 0.000 1.297 374 Y HN 0.502 nan 8.280 nan 0.000 0.463 375 W N 3.205 124.461 121.300 -0.073 0.000 2.619 375 W HA 0.490 5.153 4.660 0.006 0.000 0.327 375 W C -0.886 175.603 176.519 -0.050 0.000 1.027 375 W CA -0.781 56.465 57.345 -0.165 0.000 1.233 375 W CB 2.342 31.676 29.460 -0.210 0.000 1.370 375 W HN 0.599 nan 8.180 nan 0.000 0.453 376 R N 3.302 123.905 120.500 0.172 0.000 2.320 376 R HA 0.421 4.765 4.340 0.006 0.000 0.319 376 R C -0.658 175.598 176.300 -0.073 0.000 0.969 376 R CA -0.341 55.795 56.100 0.059 0.000 0.857 376 R CB 0.171 30.542 30.300 0.119 0.000 1.160 376 R HN 0.521 nan 8.270 nan 0.000 0.491 377 L N 5.846 126.940 121.223 -0.215 0.000 2.462 377 L HA 0.268 4.611 4.340 0.006 0.000 0.272 377 L C -0.245 176.539 176.870 -0.143 0.000 1.166 377 L CA 0.145 54.848 54.840 -0.228 0.000 0.880 377 L CB 0.204 42.005 42.059 -0.428 0.000 1.142 377 L HN 0.496 nan 8.230 nan 0.000 0.473 378 L N 2.482 123.631 121.223 -0.123 0.000 2.422 378 L HA 0.403 4.747 4.340 0.006 0.000 0.264 378 L C 0.125 176.983 176.870 -0.019 0.000 0.984 378 L CA -0.563 54.197 54.840 -0.133 0.000 0.819 378 L CB 2.435 44.248 42.059 -0.409 0.000 1.330 378 L HN 0.478 nan 8.230 nan 0.000 0.410 379 T N 2.602 117.201 114.554 0.075 0.000 2.900 379 T HA 0.151 4.505 4.350 0.006 0.000 0.307 379 T C -2.376 172.442 174.700 0.196 0.000 1.065 379 T CA -0.623 61.550 62.100 0.121 0.000 1.105 379 T CB 0.502 69.454 68.868 0.140 0.000 0.979 379 T HN 0.269 nan 8.240 nan 0.000 0.544 380 P HA 0.343 nan 4.420 nan 0.000 0.265 380 P C 0.263 177.665 177.300 0.169 0.000 1.187 380 P CA 0.574 63.758 63.100 0.140 0.000 0.766 380 P CB 0.322 32.065 31.700 0.071 0.000 0.820 381 G N 0.898 109.802 108.800 0.172 0.000 2.356 381 G HA2 0.379 4.343 3.960 0.006 0.000 0.288 381 G HA3 0.379 4.343 3.960 0.006 0.000 0.288 381 G C -2.113 172.773 174.900 -0.024 0.000 1.302 381 G CA -0.653 44.441 45.100 -0.010 0.000 0.887 381 G HN 0.623 nan 8.290 nan 0.000 0.521 382 L N -2.141 118.909 121.223 -0.288 0.000 2.365 382 L HA 0.976 5.320 4.340 0.006 0.000 0.273 382 L C -1.301 175.351 176.870 -0.362 0.000 1.000 382 L CA -1.644 53.113 54.840 -0.139 0.000 0.819 382 L CB 1.495 43.522 42.059 -0.054 0.000 1.284 382 L HN 0.655 nan 8.230 nan 0.000 0.418 383 Y N 0.112 120.428 120.300 0.026 0.000 2.524 383 Y HA 0.676 5.230 4.550 0.007 0.000 0.347 383 Y C 0.011 175.928 175.900 0.030 0.000 1.005 383 Y CA -1.005 57.111 58.100 0.028 0.000 1.025 383 Y CB 2.569 41.054 38.460 0.041 0.000 1.275 383 Y HN 0.642 nan 8.280 nan 0.000 0.460 384 S N 2.009 117.807 115.700 0.162 0.000 2.423 384 S HA 0.556 5.030 4.470 0.006 0.000 0.317 384 S C -0.609 174.045 174.600 0.090 0.000 1.065 384 S CA -0.638 57.623 58.200 0.101 0.000 1.111 384 S CB 0.002 63.223 63.200 0.035 0.000 0.968 384 S HN 0.373 nan 8.310 nan 0.000 0.474 385 V N 5.392 125.397 119.914 0.152 0.000 2.532 385 V HA 0.628 4.752 4.120 0.006 0.000 0.295 385 V C -0.101 176.142 176.094 0.248 0.000 1.041 385 V CA -0.760 61.641 62.300 0.168 0.000 0.926 385 V CB 1.212 33.188 31.823 0.255 0.000 0.992 385 V HN 0.954 nan 8.190 nan 0.000 0.457 386 H N 1.553 120.626 119.070 0.005 0.000 3.008 386 H HA 0.907 5.467 4.556 0.007 0.000 0.354 386 H C -0.917 174.112 175.328 -0.498 0.000 1.252 386 H CA -1.173 54.783 56.048 -0.154 0.000 1.117 386 H CB 1.568 31.326 29.762 -0.008 0.000 1.857 386 H HN 0.868 nan 8.280 nan 0.000 0.547 387 A N 0.948 123.383 122.820 -0.642 0.000 2.413 387 A HA 0.797 5.121 4.320 0.006 0.000 0.307 387 A C -0.744 176.595 177.584 -0.408 0.000 1.087 387 A CA -0.120 51.524 52.037 -0.655 0.000 0.750 387 A CB 1.274 19.681 19.000 -0.989 0.000 1.296 387 A HN 1.406 nan 8.150 nan 0.000 0.423 388 S N -0.455 115.085 115.700 -0.266 0.000 2.607 388 S HA 0.959 5.433 4.470 0.006 0.000 0.273 388 S C -0.624 173.930 174.600 -0.078 0.000 1.148 388 S CA -0.166 57.946 58.200 -0.146 0.000 0.833 388 S CB 1.658 64.793 63.200 -0.108 0.000 1.130 388 S HN 2.506 nan 8.310 nan 0.000 0.470 389 A N 0.749 123.578 122.820 0.014 0.000 2.594 389 A HA 0.648 4.972 4.320 0.006 0.000 0.296 389 A C -1.146 176.580 177.584 0.236 0.000 1.061 389 A CA -0.834 51.256 52.037 0.089 0.000 0.689 389 A CB 0.598 19.576 19.000 -0.036 0.000 1.280 389 A HN 1.387 nan 8.150 nan 0.000 0.406 390 F N 2.146 122.168 119.950 0.120 0.000 2.578 390 F HA 0.416 4.946 4.527 0.006 0.000 0.376 390 F C 1.409 177.306 175.800 0.162 0.000 1.085 390 F CA 2.011 60.076 58.000 0.108 0.000 1.260 390 F CB 0.631 39.672 39.000 0.069 0.000 1.095 390 F HN 1.796 nan 8.300 nan 0.000 0.573 391 G N 3.669 112.020 108.800 -0.748 0.000 2.176 391 G HA2 -0.319 3.645 3.960 0.006 0.000 0.253 391 G HA3 -0.319 3.645 3.960 0.006 0.000 0.253 391 G C -0.625 173.945 174.900 -0.551 0.000 0.979 391 G CA 0.173 44.845 45.100 -0.713 0.000 0.641 391 G HN 0.742 nan 8.290 nan 0.000 0.530 392 Y N 0.448 120.641 120.300 -0.179 0.000 2.425 392 Y HA 0.549 5.102 4.550 0.005 0.000 0.344 392 Y C 0.646 176.496 175.900 -0.083 0.000 0.969 392 Y CA -0.978 57.062 58.100 -0.099 0.000 1.052 392 Y CB 1.348 39.773 38.460 -0.059 0.000 1.215 392 Y HN 0.165 nan 8.280 nan 0.000 0.451 393 Q N 1.835 121.677 119.800 0.071 0.000 2.274 393 Q HA 0.110 4.454 4.340 0.006 0.000 0.280 393 Q C -0.327 175.695 176.000 0.037 0.000 1.047 393 Q CA 0.102 55.924 55.803 0.032 0.000 0.907 393 Q CB 0.325 29.074 28.738 0.019 0.000 1.171 393 Q HN 0.593 nan 8.270 nan 0.000 0.381 394 T N 2.928 117.475 114.554 -0.012 0.000 2.793 394 T HA 0.030 4.384 4.350 0.006 0.000 0.289 394 T C 0.621 175.292 174.700 -0.048 0.000 0.956 394 T CA -0.205 61.849 62.100 -0.076 0.000 1.177 394 T CB 0.063 68.845 68.868 -0.143 0.000 0.897 394 T HN 0.719 nan 8.240 nan 0.000 0.533 395 S N 3.207 118.884 115.700 -0.037 0.000 2.549 395 S HA 0.267 4.741 4.470 0.006 0.000 0.278 395 S C 0.714 175.369 174.600 0.092 0.000 1.344 395 S CA -0.604 57.632 58.200 0.061 0.000 1.025 395 S CB 0.289 63.577 63.200 0.146 0.000 0.851 395 S HN 0.922 nan 8.310 nan 0.000 0.530 396 A N 2.211 125.109 122.820 0.129 0.000 2.346 396 A HA 0.611 4.935 4.320 0.006 0.000 0.252 396 A C -2.344 175.364 177.584 0.207 0.000 1.089 396 A CA -1.420 50.698 52.037 0.136 0.000 0.797 396 A CB -0.817 18.243 19.000 0.100 0.000 1.047 396 A HN 0.753 nan 8.150 nan 0.000 0.494 397 P HA 0.402 nan 4.420 nan 0.000 0.288 397 P C -1.115 176.288 177.300 0.171 0.000 1.267 397 P CA -0.263 62.961 63.100 0.206 0.000 0.815 397 P CB 0.907 32.679 31.700 0.120 0.000 0.989 398 Q N 0.862 120.787 119.800 0.208 0.000 2.312 398 Q HA 0.352 4.696 4.340 0.006 0.000 0.263 398 Q C -0.469 175.601 176.000 0.116 0.000 0.995 398 Q CA -0.806 55.072 55.803 0.125 0.000 0.853 398 Q CB 2.397 31.172 28.738 0.062 0.000 1.300 398 Q HN 0.404 nan 8.270 nan 0.000 0.448 399 Q N 2.177 122.023 119.800 0.077 0.000 2.257 399 Q HA 0.564 4.908 4.340 0.006 0.000 0.255 399 Q C -1.688 174.359 176.000 0.079 0.000 0.920 399 Q CA -0.429 55.421 55.803 0.079 0.000 0.927 399 Q CB 1.687 30.456 28.738 0.051 0.000 1.229 399 Q HN 0.493 nan 8.270 nan 0.000 0.433 400 V N 4.592 124.576 119.914 0.116 0.000 2.760 400 V HA 0.456 4.580 4.120 0.006 0.000 0.309 400 V C -1.224 174.957 176.094 0.145 0.000 1.077 400 V CA -0.852 61.515 62.300 0.111 0.000 0.910 400 V CB 2.100 33.989 31.823 0.109 0.000 1.008 400 V HN 0.927 nan 8.190 nan 0.000 0.424 401 R N 5.273 125.832 120.500 0.098 0.000 2.296 401 R HA 0.503 4.846 4.340 0.006 0.000 0.327 401 R C -1.182 175.187 176.300 0.114 0.000 1.137 401 R CA -0.368 55.792 56.100 0.099 0.000 1.020 401 R CB 0.934 31.266 30.300 0.053 0.000 1.110 401 R HN 0.612 nan 8.270 nan 0.000 0.499 402 V N 4.874 124.903 119.914 0.192 0.000 2.381 402 V HA 0.042 4.165 4.120 0.006 0.000 0.257 402 V C 0.623 176.787 176.094 0.118 0.000 1.057 402 V CA 0.203 62.596 62.300 0.155 0.000 1.013 402 V CB 0.800 32.739 31.823 0.194 0.000 1.069 402 V HN 0.699 nan 8.190 nan 0.000 0.484 403 T N 3.933 118.529 114.554 0.070 0.000 2.795 403 T HA 0.285 4.639 4.350 0.006 0.000 0.282 403 T C 0.618 175.342 174.700 0.039 0.000 0.980 403 T CA -0.716 61.413 62.100 0.049 0.000 1.012 403 T CB 0.496 69.384 68.868 0.033 0.000 0.936 403 T HN 0.604 nan 8.240 nan 0.000 0.457 404 N N 4.137 122.858 118.700 0.035 0.000 2.455 404 N HA 0.125 4.869 4.740 0.006 0.000 0.258 404 N C 0.053 175.576 175.510 0.021 0.000 1.158 404 N CA -0.146 52.922 53.050 0.029 0.000 0.893 404 N CB 0.625 39.130 38.487 0.030 0.000 1.173 404 N HN 0.627 nan 8.380 nan 0.000 0.503 405 D N -0.228 120.182 120.400 0.017 0.000 2.249 405 D HA -0.038 4.606 4.640 0.006 0.000 0.205 405 D C 0.611 176.913 176.300 0.004 0.000 0.962 405 D CA 0.646 54.652 54.000 0.010 0.000 0.860 405 D CB 0.299 41.104 40.800 0.008 0.000 0.955 405 D HN 0.290 nan 8.370 nan 0.000 0.505 406 N N 0.426 119.128 118.700 0.003 0.000 2.509 406 N HA 0.029 4.773 4.740 0.006 0.000 0.287 406 N C 0.945 176.447 175.510 -0.014 0.000 1.121 406 N CA -0.229 52.817 53.050 -0.007 0.000 0.977 406 N CB 1.222 39.705 38.487 -0.008 0.000 1.167 406 N HN -0.221 nan 8.380 nan 0.000 0.476 407 Q N 0.466 120.244 119.800 -0.036 0.000 2.197 407 Q HA -0.130 4.213 4.340 0.006 0.000 0.207 407 Q C -0.375 175.558 176.000 -0.112 0.000 0.984 407 Q CA 1.365 57.122 55.803 -0.077 0.000 0.869 407 Q CB 0.112 28.791 28.738 -0.099 0.000 0.906 407 Q HN 0.641 nan 8.270 nan 0.000 0.426 408 E N -1.310 118.856 120.200 -0.058 0.000 2.343 408 E HA 0.529 4.883 4.350 0.006 0.000 0.270 408 E C -1.447 175.178 176.600 0.041 0.000 0.895 408 E CA -0.705 55.691 56.400 -0.007 0.000 0.767 408 E CB 1.662 31.344 29.700 -0.030 0.000 1.248 408 E HN 0.144 nan 8.360 nan 0.000 0.440 409 A N 2.204 125.080 122.820 0.092 0.000 2.531 409 A HA 0.082 4.406 4.320 0.006 0.000 0.236 409 A C 0.101 177.680 177.584 -0.008 0.000 1.062 409 A CA 0.009 52.071 52.037 0.042 0.000 0.760 409 A CB -0.158 18.871 19.000 0.048 0.000 0.995 409 A HN 0.574 nan 8.150 nan 0.000 0.501 410 L N 2.026 123.239 121.223 -0.016 0.000 2.584 410 L HA 0.075 4.419 4.340 0.006 0.000 0.272 410 L C 1.126 177.958 176.870 -0.064 0.000 1.195 410 L CA 0.001 54.824 54.840 -0.029 0.000 0.920 410 L CB 0.044 42.097 42.059 -0.009 0.000 1.173 410 L HN 0.819 nan 8.230 nan 0.000 0.489 411 R N 4.070 124.522 120.500 -0.080 0.000 2.491 411 R HA 0.513 4.857 4.340 0.006 0.000 0.283 411 R C -1.257 174.979 176.300 -0.107 0.000 1.072 411 R CA -0.068 55.959 56.100 -0.122 0.000 1.048 411 R CB 0.595 30.828 30.300 -0.113 0.000 0.983 411 R HN 0.465 nan 8.270 nan 0.000 0.450 412 L N 3.805 124.954 121.223 -0.123 0.000 2.661 412 L HA 0.416 4.760 4.340 0.006 0.000 0.263 412 L C -1.902 174.868 176.870 -0.166 0.000 0.956 412 L CA -0.300 54.463 54.840 -0.129 0.000 0.918 412 L CB 1.956 43.998 42.059 -0.028 0.000 1.280 412 L HN 0.759 nan 8.230 nan 0.000 0.416 413 D N 3.388 123.601 120.400 -0.312 0.000 2.326 413 D HA 0.664 5.308 4.640 0.006 0.000 0.248 413 D C -1.212 174.744 176.300 -0.573 0.000 1.001 413 D CA 0.316 54.172 54.000 -0.240 0.000 0.961 413 D CB 1.540 42.265 40.800 -0.126 0.000 1.183 413 D HN 0.213 nan 8.370 nan 0.000 0.502 414 F N 0.093 120.053 119.950 0.016 0.000 2.561 414 F HA 0.375 4.906 4.527 0.006 0.000 0.313 414 F C 0.352 176.139 175.800 -0.023 0.000 1.126 414 F CA -0.891 57.106 58.000 -0.006 0.000 0.918 414 F CB 1.809 40.793 39.000 -0.027 0.000 1.199 414 F HN -0.247 nan 8.300 nan 0.000 0.444 415 K N 4.533 125.018 120.400 0.142 0.000 2.235 415 K HA 0.648 4.972 4.320 0.006 0.000 0.266 415 K C -1.173 175.491 176.600 0.107 0.000 0.980 415 K CA -0.573 55.771 56.287 0.094 0.000 0.849 415 K CB 1.944 34.482 32.500 0.064 0.000 1.098 415 K HN 0.555 nan 8.250 nan 0.000 0.445 416 L N 2.461 123.735 121.223 0.085 0.000 2.322 416 L HA 0.522 4.866 4.340 0.006 0.000 0.281 416 L C 0.189 177.210 176.870 0.252 0.000 1.014 416 L CA -0.944 53.972 54.840 0.127 0.000 0.815 416 L CB 1.755 43.829 42.059 0.025 0.000 1.247 416 L HN 0.669 nan 8.230 nan 0.000 0.421 417 A N 4.675 127.614 122.820 0.199 0.000 2.286 417 A HA 0.778 5.101 4.320 0.006 0.000 0.286 417 A C -2.466 175.186 177.584 0.113 0.000 1.097 417 A CA -1.359 50.767 52.037 0.149 0.000 0.821 417 A CB 0.133 19.171 19.000 0.064 0.000 1.076 417 A HN 0.429 nan 8.150 nan 0.000 0.490 418 P HA 0.272 nan 4.420 nan 0.000 0.281 418 P C 1.039 178.209 177.300 -0.217 0.000 1.249 418 P CA -0.287 62.598 63.100 -0.358 0.000 0.810 418 P CB 0.866 32.350 31.700 -0.360 0.000 1.008 419 V N -0.650 119.107 119.914 -0.262 0.000 2.548 419 V HA -0.115 4.009 4.120 0.006 0.000 0.249 419 V C 1.146 177.153 176.094 -0.144 0.000 1.055 419 V CA 1.079 63.277 62.300 -0.170 0.000 1.065 419 V CB -1.286 30.424 31.823 -0.188 0.000 0.681 419 V HN 0.535 nan 8.190 nan 0.000 0.462 420 E N 0.000 120.095 120.200 -0.175 0.000 2.725 420 E HA 0.000 4.354 4.350 0.006 0.000 0.291 420 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 420 E CB 0.000 29.619 29.700 -0.135 0.000 0.812 420 E HN 0.000 nan 8.360 nan 0.000 0.440