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 1tnz_1_H DATA FIRST_RESID 18 DATA SEQUENCE LDFLRDRHVR FFQRCLQVLP ERYSSLETSR LTIAFFALSG LDMLDSLDVV DATA SEQUENCE NKDDIIEWIY SLQVLPTEDR SNLDRCGFRG SSYLGIPFNP SKNPGTAHPY DATA SEQUENCE DSGHIAMTYT GLSCLIILGD DLSRVDKEAC LAGLRALQLE DGSFCAVPEG DATA SEQUENCE SENDMRFVYC ASCICYMLNN WSGMDMKKAI SYIRRSMSYD NGLAQGAGLE DATA SEQUENCE SHGGSTFCGI ASLCLMGKLE EVFSEKELNR IKRWCIMRQQ NGYHGRPNKP DATA SEQUENCE VDTCYSFWVG ATLKLLKIFQ YTNFEKNRNY ILSTQDRLVG GFAKWPDSHP DATA SEQUENCE DALHAYFGIC GLSLMEESGI CKVHPALNVS TRTSERLRDL HQSWKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.920 176.870 0.083 0.000 1.165 18 L CA 0.000 54.873 54.840 0.054 0.000 0.813 18 L CB 0.000 42.090 42.059 0.052 0.000 0.961 19 D N 0.050 120.505 120.400 0.092 0.000 2.689 19 D HA 0.442 5.082 4.640 -0.000 0.000 0.255 19 D C -0.660 175.776 176.300 0.227 0.000 1.113 19 D CA -0.482 53.605 54.000 0.144 0.000 1.115 19 D CB 1.181 42.047 40.800 0.111 0.000 1.334 19 D HN 0.171 nan 8.370 nan 0.000 0.621 20 F N 0.681 120.684 119.950 0.088 0.000 2.377 20 F HA 0.289 4.816 4.527 -0.000 0.000 0.360 20 F C -0.352 175.504 175.800 0.093 0.000 1.147 20 F CA -1.234 56.852 58.000 0.144 0.000 1.170 20 F CB 0.004 39.098 39.000 0.156 0.000 1.339 20 F HN 0.093 nan 8.300 nan 0.000 0.552 21 L N 7.172 128.204 121.223 -0.318 0.000 2.544 21 L HA 0.103 4.442 4.340 -0.000 0.000 0.240 21 L C 2.005 178.414 176.870 -0.767 0.000 1.421 21 L CA 0.509 55.063 54.840 -0.476 0.000 1.206 21 L CB -1.415 40.366 42.059 -0.463 0.000 1.463 21 L HN 0.631 nan 8.230 nan 0.000 0.437 22 R N 0.386 120.417 120.500 -0.781 0.000 2.140 22 R HA -0.229 4.111 4.340 -0.000 0.000 0.250 22 R C 1.373 177.493 176.300 -0.301 0.000 1.150 22 R CA 2.150 57.879 56.100 -0.619 0.000 0.966 22 R CB 0.128 30.298 30.300 -0.216 0.000 0.869 22 R HN 0.516 nan 8.270 nan 0.000 0.445 23 D N -0.219 120.034 120.400 -0.244 0.000 2.097 23 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 23 D C 2.039 178.220 176.300 -0.199 0.000 0.984 23 D CA 1.099 55.006 54.000 -0.156 0.000 0.826 23 D CB -0.271 40.456 40.800 -0.122 0.000 0.973 23 D HN 0.326 nan 8.370 nan 0.000 0.460 24 R N 0.076 120.376 120.500 -0.333 0.000 2.133 24 R HA -0.157 4.183 4.340 -0.000 0.000 0.247 24 R C 2.171 178.266 176.300 -0.342 0.000 1.151 24 R CA 1.091 56.972 56.100 -0.366 0.000 0.971 24 R CB -0.406 29.583 30.300 -0.519 0.000 0.866 24 R HN 0.438 nan 8.270 nan 0.000 0.447 25 H N -0.424 118.493 119.070 -0.255 0.000 2.462 25 H HA -0.016 4.540 4.556 -0.000 0.000 0.292 25 H C 2.230 177.476 175.328 -0.136 0.000 1.049 25 H CA 1.067 56.937 56.048 -0.296 0.000 1.334 25 H CB -0.097 29.491 29.762 -0.291 0.000 1.404 25 H HN 0.020 nan 8.280 nan 0.000 0.544 26 V N 0.625 120.583 119.914 0.073 0.000 2.358 26 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 26 V C 2.735 178.902 176.094 0.122 0.000 1.047 26 V CA 1.615 64.013 62.300 0.163 0.000 1.035 26 V CB -0.583 31.297 31.823 0.094 0.000 0.658 26 V HN 0.215 nan 8.190 nan 0.000 0.452 27 R N -0.703 119.818 120.500 0.034 0.000 2.080 27 R HA -0.171 4.169 4.340 -0.000 0.000 0.236 27 R C 2.068 178.386 176.300 0.030 0.000 1.137 27 R CA 1.951 58.056 56.100 0.009 0.000 0.943 27 R CB -1.437 28.840 30.300 -0.039 0.000 0.846 27 R HN 0.721 nan 8.270 nan 0.000 0.431 28 F N 0.333 120.194 119.950 -0.148 0.000 2.063 28 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 28 F C 2.043 177.763 175.800 -0.133 0.000 1.109 28 F CA 1.956 59.841 58.000 -0.191 0.000 1.212 28 F CB -0.400 38.422 39.000 -0.298 0.000 0.973 28 F HN 0.136 nan 8.300 nan 0.000 0.480 29 F N 0.349 120.508 119.950 0.349 0.000 2.171 29 F HA -0.252 4.275 4.527 -0.000 0.000 0.300 29 F C 2.550 178.361 175.800 0.018 0.000 1.090 29 F CA 1.195 59.310 58.000 0.191 0.000 1.293 29 F CB -0.548 38.534 39.000 0.135 0.000 1.013 29 F HN 0.067 nan 8.300 nan 0.000 0.486 30 Q N 0.193 120.095 119.800 0.171 0.000 2.050 30 Q HA -0.222 4.117 4.340 -0.000 0.000 0.202 30 Q C 2.248 178.225 176.000 -0.037 0.000 0.980 30 Q CA 1.558 57.389 55.803 0.045 0.000 0.840 30 Q CB -0.337 28.411 28.738 0.018 0.000 0.898 30 Q HN 0.410 nan 8.270 nan 0.000 0.424 31 R N -0.003 120.440 120.500 -0.094 0.000 2.091 31 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 31 R C 2.502 178.685 176.300 -0.195 0.000 1.136 31 R CA 1.679 57.675 56.100 -0.174 0.000 0.959 31 R CB -0.533 29.609 30.300 -0.264 0.000 0.856 31 R HN 0.294 nan 8.270 nan 0.000 0.437 32 C N 0.276 119.464 119.300 -0.187 0.000 2.422 32 C HA -0.024 4.436 4.460 -0.000 0.000 0.279 32 C C 2.155 177.071 174.990 -0.124 0.000 1.305 32 C CA 0.296 59.220 59.018 -0.156 0.000 1.757 32 C CB -0.743 26.983 27.740 -0.023 0.000 1.962 32 C HN 0.391 nan 8.230 nan 0.000 0.499 33 L N 0.732 121.896 121.223 -0.099 0.000 2.376 33 L HA -0.033 4.307 4.340 -0.000 0.000 0.219 33 L C 2.253 179.010 176.870 -0.189 0.000 1.133 33 L CA 1.506 56.256 54.840 -0.150 0.000 0.816 33 L CB -1.418 40.569 42.059 -0.122 0.000 0.933 33 L HN 0.579 nan 8.230 nan 0.000 0.449 34 Q N -1.064 118.641 119.800 -0.158 0.000 1.865 34 Q HA 0.147 4.487 4.340 -0.000 0.000 0.268 34 Q C -0.112 175.796 176.000 -0.154 0.000 0.961 34 Q CA 0.498 56.209 55.803 -0.152 0.000 0.870 34 Q CB 0.244 28.907 28.738 -0.126 0.000 0.929 34 Q HN 0.122 nan 8.270 nan 0.000 0.450 35 V N 1.165 120.993 119.914 -0.143 0.000 2.789 35 V HA 0.407 4.527 4.120 -0.000 0.000 0.311 35 V C -0.913 175.093 176.094 -0.147 0.000 1.073 35 V CA -0.622 61.604 62.300 -0.124 0.000 0.921 35 V CB 2.069 33.837 31.823 -0.092 0.000 1.009 35 V HN 0.255 nan 8.190 nan 0.000 0.426 36 L N 4.015 125.160 121.223 -0.130 0.000 2.333 36 L HA 0.666 5.006 4.340 -0.000 0.000 0.269 36 L C -2.430 174.422 176.870 -0.030 0.000 1.010 36 L CA -1.862 52.874 54.840 -0.173 0.000 0.818 36 L CB 1.842 43.763 42.059 -0.229 0.000 1.306 36 L HN 0.431 nan 8.230 nan 0.000 0.430 37 P HA 0.067 nan 4.420 nan 0.000 0.274 37 P C 0.280 177.718 177.300 0.230 0.000 1.231 37 P CA -0.433 62.768 63.100 0.168 0.000 0.790 37 P CB 0.690 32.540 31.700 0.250 0.000 0.951 38 E N 1.729 122.005 120.200 0.127 0.000 2.396 38 E HA -0.269 4.081 4.350 -0.000 0.000 0.200 38 E C 1.838 178.491 176.600 0.088 0.000 1.023 38 E CA 0.851 57.310 56.400 0.098 0.000 0.857 38 E CB 0.010 29.744 29.700 0.057 0.000 0.775 38 E HN 0.387 nan 8.360 nan 0.000 0.525 39 R N -0.006 120.547 120.500 0.090 0.000 2.285 39 R HA -0.117 4.223 4.340 -0.000 0.000 0.213 39 R C 0.772 176.905 176.300 -0.278 0.000 1.068 39 R CA 1.345 57.385 56.100 -0.100 0.000 1.004 39 R CB -0.916 29.274 30.300 -0.183 0.000 0.873 39 R HN 0.300 nan 8.270 nan 0.000 0.467 40 Y N 0.132 120.452 120.300 0.033 0.000 2.720 40 Y HA 0.143 4.693 4.550 -0.000 0.000 0.277 40 Y C 2.234 178.155 175.900 0.034 0.000 1.144 40 Y CA -0.194 57.931 58.100 0.042 0.000 1.221 40 Y CB 0.248 38.733 38.460 0.042 0.000 1.163 40 Y HN 0.328 nan 8.280 nan 0.000 0.537 41 S N -1.041 114.726 115.700 0.111 0.000 2.442 41 S HA -0.215 4.255 4.470 -0.000 0.000 0.236 41 S C 2.045 176.675 174.600 0.051 0.000 1.007 41 S CA 1.294 59.540 58.200 0.077 0.000 0.965 41 S CB -0.625 62.605 63.200 0.049 0.000 0.773 41 S HN 0.484 nan 8.310 nan 0.000 0.504 42 S N 1.583 117.311 115.700 0.045 0.000 2.507 42 S HA 0.162 4.632 4.470 -0.000 0.000 0.235 42 S C 1.441 176.064 174.600 0.039 0.000 0.988 42 S CA 0.456 58.674 58.200 0.030 0.000 0.944 42 S CB -0.717 62.500 63.200 0.029 0.000 0.762 42 S HN 0.591 nan 8.310 nan 0.000 0.526 43 L N 0.703 121.973 121.223 0.078 0.000 2.607 43 L HA 0.312 4.652 4.340 -0.000 0.000 0.228 43 L C 2.351 179.243 176.870 0.036 0.000 1.123 43 L CA 0.135 55.020 54.840 0.076 0.000 0.890 43 L CB -0.264 41.881 42.059 0.143 0.000 1.103 43 L HN 0.208 nan 8.230 nan 0.000 0.468 44 E N 1.515 121.724 120.200 0.016 0.000 2.048 44 E HA -0.267 4.082 4.350 -0.000 0.000 0.202 44 E C 2.006 178.571 176.600 -0.058 0.000 1.021 44 E CA 2.450 58.852 56.400 0.005 0.000 0.825 44 E CB -0.259 29.434 29.700 -0.011 0.000 0.756 44 E HN 0.414 nan 8.360 nan 0.000 0.454 45 T N -2.595 111.828 114.554 -0.218 0.000 3.227 45 T HA 0.110 4.460 4.350 -0.000 0.000 0.257 45 T C 0.936 175.532 174.700 -0.174 0.000 1.162 45 T CA 0.694 62.599 62.100 -0.325 0.000 1.051 45 T CB -0.092 68.438 68.868 -0.563 0.000 0.953 45 T HN 0.010 nan 8.240 nan 0.000 0.535 46 S N 0.132 115.777 115.700 -0.092 0.000 2.952 46 S HA 0.322 4.792 4.470 -0.000 0.000 0.251 46 S C 1.366 175.953 174.600 -0.020 0.000 1.021 46 S CA -0.763 57.390 58.200 -0.078 0.000 1.067 46 S CB 0.331 63.498 63.200 -0.056 0.000 1.002 46 S HN 0.403 nan 8.310 nan 0.000 0.574 47 R N 0.843 121.372 120.500 0.048 0.000 2.096 47 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 47 R C 2.019 178.415 176.300 0.161 0.000 1.127 47 R CA 0.971 57.145 56.100 0.122 0.000 0.968 47 R CB -0.404 30.034 30.300 0.230 0.000 0.861 47 R HN 0.262 nan 8.270 nan 0.000 0.440 48 L N 1.146 122.451 121.223 0.137 0.000 2.079 48 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 48 L C 2.340 179.186 176.870 -0.041 0.000 1.081 48 L CA 2.350 57.248 54.840 0.096 0.000 0.752 48 L CB -0.871 41.145 42.059 -0.071 0.000 0.896 48 L HN 0.308 nan 8.230 nan 0.000 0.433 49 T N -3.517 110.943 114.554 -0.157 0.000 3.023 49 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 49 T C 1.870 176.215 174.700 -0.592 0.000 1.093 49 T CA 0.867 62.749 62.100 -0.364 0.000 1.129 49 T CB -0.373 68.269 68.868 -0.377 0.000 0.899 49 T HN 0.215 nan 8.240 nan 0.000 0.491 50 I N 1.902 122.287 120.570 -0.309 0.000 2.500 50 I HA 0.151 4.321 4.170 -0.000 0.000 0.252 50 I C 3.022 179.067 176.117 -0.119 0.000 1.142 50 I CA 0.785 61.963 61.300 -0.204 0.000 1.451 50 I CB -1.713 36.275 38.000 -0.019 0.000 1.093 50 I HN 0.386 nan 8.210 nan 0.000 0.430 51 A N 1.082 123.862 122.820 -0.067 0.000 1.877 51 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 51 A C 2.289 179.795 177.584 -0.129 0.000 1.186 51 A CA 1.335 53.350 52.037 -0.038 0.000 0.620 51 A CB -1.113 17.974 19.000 0.145 0.000 0.822 51 A HN 0.359 nan 8.150 nan 0.000 0.443 52 F N 0.132 119.901 119.950 -0.302 0.000 2.091 52 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 52 F C 2.006 177.526 175.800 -0.466 0.000 1.103 52 F CA 1.767 59.528 58.000 -0.399 0.000 1.228 52 F CB -0.523 38.189 39.000 -0.481 0.000 0.984 52 F HN 0.274 nan 8.300 nan 0.000 0.477 53 F N -0.012 119.551 119.950 -0.646 0.000 2.171 53 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 53 F C 2.579 177.848 175.800 -0.885 0.000 1.090 53 F CA 0.403 57.850 58.000 -0.921 0.000 1.293 53 F CB -0.800 38.031 39.000 -0.282 0.000 1.013 53 F HN 0.156 nan 8.300 nan 0.000 0.486 54 A N 0.636 123.256 122.820 -0.333 0.000 1.854 54 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 54 A C 2.142 179.358 177.584 -0.613 0.000 1.192 54 A CA 0.972 52.796 52.037 -0.356 0.000 0.611 54 A CB -0.940 18.057 19.000 -0.005 0.000 0.832 54 A HN 0.291 nan 8.150 nan 0.000 0.442 55 L N -0.903 120.045 121.223 -0.458 0.000 1.961 55 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 55 L C 2.889 179.457 176.870 -0.503 0.000 1.072 55 L CA 1.679 56.290 54.840 -0.381 0.000 0.749 55 L CB -0.714 41.187 42.059 -0.263 0.000 0.889 55 L HN 0.459 nan 8.230 nan 0.000 0.432 56 S N -0.098 115.166 115.700 -0.728 0.000 2.400 56 S HA -0.158 4.312 4.470 -0.000 0.000 0.232 56 S C 1.899 176.172 174.600 -0.545 0.000 1.025 56 S CA 1.399 59.169 58.200 -0.717 0.000 0.993 56 S CB -0.448 61.952 63.200 -1.333 0.000 0.808 56 S HN 0.564 nan 8.310 nan 0.000 0.478 57 G N 0.888 109.181 108.800 -0.845 0.000 2.403 57 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.216 57 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.216 57 G C 1.396 175.967 174.900 -0.547 0.000 1.154 57 G CA 0.571 45.185 45.100 -0.809 0.000 0.784 57 G HN 0.507 nan 8.290 nan 0.000 0.538 58 L N 0.396 121.294 121.223 -0.541 0.000 2.072 58 L HA -0.027 4.313 4.340 -0.000 0.000 0.205 58 L C 2.622 179.446 176.870 -0.077 0.000 1.079 58 L CA 1.265 56.024 54.840 -0.136 0.000 0.752 58 L CB -0.322 41.678 42.059 -0.097 0.000 0.906 58 L HN 0.178 nan 8.230 nan 0.000 0.436 59 D N 0.313 120.630 120.400 -0.139 0.000 2.116 59 D HA -0.282 4.358 4.640 -0.000 0.000 0.193 59 D C 2.122 178.398 176.300 -0.039 0.000 0.998 59 D CA 1.606 55.557 54.000 -0.081 0.000 0.836 59 D CB 0.026 40.760 40.800 -0.110 0.000 0.951 59 D HN 0.050 nan 8.370 nan 0.000 0.449 60 M N -0.343 119.226 119.600 -0.051 0.000 2.279 60 M HA 0.026 4.506 4.480 -0.000 0.000 0.264 60 M C 1.732 178.056 176.300 0.040 0.000 1.062 60 M CA 1.063 56.355 55.300 -0.014 0.000 1.099 60 M CB -0.097 32.481 32.600 -0.037 0.000 1.394 60 M HN 0.098 nan 8.290 nan 0.000 0.426 61 L N -1.367 119.904 121.223 0.080 0.000 2.592 61 L HA 0.094 4.434 4.340 -0.000 0.000 0.227 61 L C 0.045 176.972 176.870 0.096 0.000 1.127 61 L CA -0.143 54.784 54.840 0.144 0.000 0.884 61 L CB -0.278 41.918 42.059 0.228 0.000 1.065 61 L HN 0.247 nan 8.230 nan 0.000 0.457 62 D N 0.336 120.768 120.400 0.053 0.000 2.956 62 D HA -0.186 4.454 4.640 -0.000 0.000 0.240 62 D C 0.154 176.479 176.300 0.041 0.000 1.141 62 D CA 0.656 54.678 54.000 0.037 0.000 0.820 62 D CB -0.682 40.143 40.800 0.042 0.000 0.988 62 D HN 0.198 nan 8.370 nan 0.000 0.417 63 S N 0.424 116.144 115.700 0.033 0.000 3.101 63 S HA 0.146 4.616 4.470 -0.000 0.000 0.252 63 S C 1.522 176.132 174.600 0.017 0.000 0.920 63 S CA -0.570 57.651 58.200 0.035 0.000 1.158 63 S CB 0.164 63.402 63.200 0.064 0.000 1.125 63 S HN 0.415 nan 8.310 nan 0.000 0.608 64 L N 2.467 123.690 121.223 -0.001 0.000 2.349 64 L HA -0.166 4.174 4.340 -0.000 0.000 0.220 64 L C 2.451 179.318 176.870 -0.004 0.000 1.130 64 L CA 1.465 56.296 54.840 -0.014 0.000 0.791 64 L CB -0.349 41.697 42.059 -0.023 0.000 0.918 64 L HN 0.549 nan 8.230 nan 0.000 0.444 65 D N 0.222 120.624 120.400 0.004 0.000 2.117 65 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 65 D C 1.764 178.066 176.300 0.003 0.000 0.987 65 D CA 1.564 55.567 54.000 0.005 0.000 0.829 65 D CB -0.631 40.174 40.800 0.008 0.000 0.961 65 D HN 0.353 nan 8.370 nan 0.000 0.460 66 V N -0.083 119.834 119.914 0.006 0.000 3.485 66 V HA 0.046 4.166 4.120 -0.000 0.000 0.273 66 V C 0.689 176.781 176.094 -0.004 0.000 1.243 66 V CA 0.483 62.785 62.300 0.003 0.000 1.201 66 V CB -1.731 30.100 31.823 0.012 0.000 0.927 66 V HN 0.289 nan 8.190 nan 0.000 0.540 67 V N -2.823 117.087 119.914 -0.007 0.000 3.087 67 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 67 V C -0.357 175.734 176.094 -0.006 0.000 1.187 67 V CA -0.987 61.305 62.300 -0.014 0.000 0.999 67 V CB 1.875 33.684 31.823 -0.023 0.000 1.049 67 V HN 0.249 nan 8.190 nan 0.000 0.431 68 N N 2.690 121.386 118.700 -0.006 0.000 2.448 68 N HA 0.211 4.951 4.740 -0.000 0.000 0.250 68 N C 0.935 176.459 175.510 0.023 0.000 1.136 68 N CA 0.075 53.130 53.050 0.008 0.000 0.953 68 N CB 0.864 39.356 38.487 0.008 0.000 1.251 68 N HN 0.830 nan 8.380 nan 0.000 0.502 69 K N 1.631 122.046 120.400 0.026 0.000 2.160 69 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 69 K C 0.646 177.287 176.600 0.069 0.000 1.047 69 K CA 1.226 57.536 56.287 0.040 0.000 0.930 69 K CB 0.292 32.813 32.500 0.034 0.000 0.720 69 K HN 0.540 nan 8.250 nan 0.000 0.450 70 D N 1.024 121.465 120.400 0.067 0.000 2.123 70 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 70 D C 1.513 177.884 176.300 0.118 0.000 0.976 70 D CA 1.035 55.089 54.000 0.089 0.000 0.831 70 D CB -0.101 40.740 40.800 0.068 0.000 0.974 70 D HN 0.179 nan 8.370 nan 0.000 0.469 71 D N 1.011 121.469 120.400 0.096 0.000 2.097 71 D HA -0.091 4.549 4.640 -0.000 0.000 0.195 71 D C 2.368 178.778 176.300 0.184 0.000 0.989 71 D CA 0.481 54.552 54.000 0.118 0.000 0.827 71 D CB -0.250 40.584 40.800 0.057 0.000 0.966 71 D HN 0.280 nan 8.370 nan 0.000 0.456 72 I N 0.957 121.615 120.570 0.146 0.000 2.226 72 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 72 I C 2.453 178.743 176.117 0.288 0.000 1.100 72 I CA 0.704 62.129 61.300 0.208 0.000 1.374 72 I CB -0.181 37.885 38.000 0.110 0.000 1.057 72 I HN -0.044 nan 8.210 nan 0.000 0.413 73 I N 0.481 121.180 120.570 0.215 0.000 2.361 73 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 73 I C 2.479 178.795 176.117 0.333 0.000 1.133 73 I CA 1.102 62.541 61.300 0.232 0.000 1.413 73 I CB -0.370 37.766 38.000 0.226 0.000 1.073 73 I HN 0.256 nan 8.210 nan 0.000 0.424 74 E N -0.050 120.343 120.200 0.322 0.000 2.072 74 E HA -0.235 4.115 4.350 -0.000 0.000 0.190 74 E C 1.696 178.499 176.600 0.338 0.000 0.982 74 E CA 1.053 57.652 56.400 0.332 0.000 0.803 74 E CB -0.484 29.418 29.700 0.336 0.000 0.755 74 E HN 0.584 nan 8.360 nan 0.000 0.453 75 W N 2.004 123.437 121.300 0.222 0.000 2.335 75 W HA -0.158 4.502 4.660 -0.000 0.000 0.311 75 W C 2.012 178.587 176.519 0.093 0.000 1.213 75 W CA 1.610 59.080 57.345 0.207 0.000 1.274 75 W CB -0.527 29.035 29.460 0.170 0.000 1.148 75 W HN -0.056 nan 8.180 nan 0.000 0.498 76 I N -0.610 119.990 120.570 0.050 0.000 2.163 76 I HA -0.387 3.783 4.170 -0.000 0.000 0.243 76 I C 2.175 178.199 176.117 -0.154 0.000 1.085 76 I CA 1.649 62.822 61.300 -0.212 0.000 1.347 76 I CB -0.973 36.970 38.000 -0.095 0.000 1.044 76 I HN -0.050 nan 8.210 nan 0.000 0.408 77 Y N 1.154 121.432 120.300 -0.036 0.000 2.403 77 Y HA -0.212 4.338 4.550 -0.000 0.000 0.291 77 Y C 2.923 178.646 175.900 -0.295 0.000 1.143 77 Y CA 1.433 59.479 58.100 -0.089 0.000 1.257 77 Y CB -0.538 37.889 38.460 -0.055 0.000 0.984 77 Y HN 0.283 nan 8.280 nan 0.000 0.550 78 S N -0.998 114.542 115.700 -0.268 0.000 2.515 78 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 78 S C 1.541 175.877 174.600 -0.440 0.000 0.987 78 S CA 0.660 58.547 58.200 -0.522 0.000 0.936 78 S CB -0.615 62.024 63.200 -0.934 0.000 0.766 78 S HN 0.491 nan 8.310 nan 0.000 0.528 79 L N 0.605 121.577 121.223 -0.418 0.000 2.592 79 L HA 0.266 4.606 4.340 -0.000 0.000 0.227 79 L C 1.309 177.898 176.870 -0.470 0.000 1.127 79 L CA 0.000 54.613 54.840 -0.379 0.000 0.884 79 L CB -0.174 41.670 42.059 -0.358 0.000 1.065 79 L HN 0.422 nan 8.230 nan 0.000 0.457 80 Q N 1.256 120.634 119.800 -0.702 0.000 2.304 80 Q HA 0.192 4.532 4.340 -0.000 0.000 0.260 80 Q C -0.700 174.955 176.000 -0.575 0.000 0.965 80 Q CA -0.272 54.870 55.803 -1.102 0.000 0.898 80 Q CB 1.472 29.507 28.738 -1.171 0.000 1.196 80 Q HN -0.022 nan 8.270 nan 0.000 0.402 81 V N 6.949 126.575 119.914 -0.480 0.000 2.338 81 V HA 0.162 4.282 4.120 -0.000 0.000 0.255 81 V C 0.226 176.176 176.094 -0.239 0.000 1.082 81 V CA -0.139 61.992 62.300 -0.281 0.000 0.951 81 V CB -0.049 31.657 31.823 -0.196 0.000 1.102 81 V HN 0.733 nan 8.190 nan 0.000 0.489 82 L N 7.686 128.784 121.223 -0.208 0.000 2.421 82 L HA 0.473 4.813 4.340 -0.000 0.000 0.263 82 L C -1.824 174.977 176.870 -0.115 0.000 1.122 82 L CA -1.796 52.949 54.840 -0.158 0.000 0.804 82 L CB 1.183 43.154 42.059 -0.147 0.000 1.150 82 L HN 0.372 nan 8.230 nan 0.000 0.457 83 P HA 0.087 nan 4.420 nan 0.000 0.275 83 P C -0.513 176.746 177.300 -0.068 0.000 1.228 83 P CA -0.375 62.681 63.100 -0.074 0.000 0.786 83 P CB 0.713 32.375 31.700 -0.065 0.000 0.927 84 T N -1.580 112.938 114.554 -0.059 0.000 2.698 84 T HA 0.263 4.612 4.350 -0.000 0.000 0.295 84 T C 1.733 176.405 174.700 -0.047 0.000 1.007 84 T CA 0.332 62.400 62.100 -0.052 0.000 0.980 84 T CB -0.457 68.384 68.868 -0.045 0.000 1.036 84 T HN 0.441 nan 8.240 nan 0.000 0.526 85 E N 1.161 121.336 120.200 -0.042 0.000 2.033 85 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 85 E C 1.646 178.225 176.600 -0.036 0.000 1.011 85 E CA 1.978 58.355 56.400 -0.038 0.000 0.815 85 E CB -1.622 28.058 29.700 -0.034 0.000 0.755 85 E HN 0.969 nan 8.360 nan 0.000 0.451 86 D N -0.099 120.280 120.400 -0.034 0.000 2.378 86 D HA -0.133 4.507 4.640 -0.000 0.000 0.222 86 D C 0.518 176.797 176.300 -0.034 0.000 0.980 86 D CA 0.665 54.645 54.000 -0.032 0.000 0.907 86 D CB -0.543 40.239 40.800 -0.030 0.000 0.899 86 D HN 0.585 nan 8.370 nan 0.000 0.527 87 R N -0.333 120.145 120.500 -0.038 0.000 3.516 87 R HA -0.170 4.170 4.340 -0.000 0.000 0.271 87 R C 0.734 177.012 176.300 -0.037 0.000 1.098 87 R CA 0.883 56.959 56.100 -0.040 0.000 0.732 87 R CB -3.142 27.135 30.300 -0.038 0.000 1.152 87 R HN 0.457 nan 8.270 nan 0.000 0.455 88 S N 0.214 115.891 115.700 -0.038 0.000 2.593 88 S HA -0.038 4.432 4.470 -0.000 0.000 0.217 88 S C 1.040 175.616 174.600 -0.039 0.000 0.966 88 S CA 0.322 58.501 58.200 -0.036 0.000 0.914 88 S CB 0.042 63.220 63.200 -0.036 0.000 0.776 88 S HN 0.569 nan 8.310 nan 0.000 0.523 89 N N 1.178 119.852 118.700 -0.043 0.000 2.401 89 N HA 0.211 4.951 4.740 -0.000 0.000 0.264 89 N C 0.842 176.324 175.510 -0.046 0.000 1.238 89 N CA -0.367 52.655 53.050 -0.046 0.000 0.889 89 N CB -0.307 38.149 38.487 -0.051 0.000 1.196 89 N HN 0.322 nan 8.380 nan 0.000 0.511 90 L N 0.267 121.465 121.223 -0.041 0.000 2.046 90 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 90 L C 0.776 177.625 176.870 -0.034 0.000 1.077 90 L CA 1.526 56.343 54.840 -0.039 0.000 0.747 90 L CB -0.229 41.810 42.059 -0.034 0.000 0.896 90 L HN 0.066 nan 8.230 nan 0.000 0.432 91 D N -0.401 119.981 120.400 -0.030 0.000 2.403 91 D HA -0.107 4.532 4.640 -0.000 0.000 0.227 91 D C 1.550 177.834 176.300 -0.027 0.000 0.995 91 D CA 0.751 54.736 54.000 -0.025 0.000 0.928 91 D CB 0.053 40.839 40.800 -0.023 0.000 0.887 91 D HN 0.216 nan 8.370 nan 0.000 0.529 92 R N -0.743 119.736 120.500 -0.035 0.000 2.535 92 R HA 0.238 4.578 4.340 -0.000 0.000 0.323 92 R C -0.269 176.002 176.300 -0.048 0.000 0.979 92 R CA -0.207 55.870 56.100 -0.039 0.000 1.120 92 R CB 0.506 30.780 30.300 -0.043 0.000 1.306 92 R HN 0.133 nan 8.270 nan 0.000 0.540 93 C N 0.565 119.835 119.300 -0.050 0.000 2.520 93 C HA 0.788 5.248 4.460 -0.000 0.000 0.376 93 C C 1.384 176.351 174.990 -0.039 0.000 1.268 93 C CA 0.016 58.994 59.018 -0.066 0.000 2.414 93 C CB 0.914 28.611 27.740 -0.071 0.000 2.521 93 C HN 0.754 nan 8.230 nan 0.000 0.618 94 G N 0.571 109.338 108.800 -0.056 0.000 2.470 94 G HA2 0.316 4.276 3.960 -0.000 0.000 0.145 94 G HA3 0.316 4.276 3.960 -0.000 0.000 0.145 94 G C -1.615 173.298 174.900 0.022 0.000 1.223 94 G CA -0.438 44.711 45.100 0.082 0.000 1.058 94 G HN 0.423 nan 8.290 nan 0.000 0.469 95 F N 0.957 120.854 119.950 -0.089 0.000 2.593 95 F HA 0.811 5.338 4.527 -0.000 0.000 0.320 95 F C 0.781 176.530 175.800 -0.085 0.000 1.060 95 F CA -0.731 57.198 58.000 -0.118 0.000 0.940 95 F CB 2.115 41.020 39.000 -0.160 0.000 1.268 95 F HN 0.394 nan 8.300 nan 0.000 0.475 96 R N -0.318 120.205 120.500 0.039 0.000 2.674 96 R HA 0.515 4.854 4.340 -0.000 0.000 0.266 96 R C 0.968 177.283 176.300 0.026 0.000 1.016 96 R CA -0.380 55.736 56.100 0.027 0.000 1.062 96 R CB 0.823 31.088 30.300 -0.057 0.000 1.142 96 R HN 0.891 nan 8.270 nan 0.000 0.517 97 G N -0.241 108.599 108.800 0.066 0.000 2.464 97 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.217 97 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.217 97 G C 0.287 175.220 174.900 0.055 0.000 1.138 97 G CA 0.900 46.007 45.100 0.012 0.000 0.793 97 G HN 0.611 nan 8.290 nan 0.000 0.539 98 S N -1.860 113.923 115.700 0.139 0.000 2.714 98 S HA 0.357 4.827 4.470 -0.000 0.000 0.280 98 S C 0.424 175.099 174.600 0.126 0.000 1.200 98 S CA 0.522 58.825 58.200 0.171 0.000 0.900 98 S CB 0.757 64.129 63.200 0.287 0.000 1.235 98 S HN 0.488 nan 8.310 nan 0.000 0.512 99 S N 0.171 115.957 115.700 0.144 0.000 2.614 99 S HA 0.125 4.595 4.470 -0.000 0.000 0.230 99 S C 1.342 175.941 174.600 -0.001 0.000 0.952 99 S CA 0.186 58.405 58.200 0.031 0.000 0.949 99 S CB -1.288 61.977 63.200 0.108 0.000 0.786 99 S HN 1.005 nan 8.310 nan 0.000 0.478 100 Y N 0.853 121.175 120.300 0.037 0.000 2.446 100 Y HA 0.026 4.576 4.550 -0.000 0.000 0.287 100 Y C 1.447 177.362 175.900 0.025 0.000 1.159 100 Y CA 0.426 58.547 58.100 0.035 0.000 1.297 100 Y CB -0.705 37.772 38.460 0.028 0.000 0.974 100 Y HN 0.303 nan 8.280 nan 0.000 0.557 101 L N 0.444 121.269 121.223 -0.663 0.000 2.418 101 L HA 0.154 4.494 4.340 -0.000 0.000 0.218 101 L C 1.738 178.534 176.870 -0.123 0.000 1.125 101 L CA 1.016 55.596 54.840 -0.434 0.000 0.835 101 L CB -0.681 41.017 42.059 -0.603 0.000 0.953 101 L HN 0.673 nan 8.230 nan 0.000 0.454 102 G N 0.985 109.735 108.800 -0.083 0.000 2.142 102 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.225 102 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.225 102 G C 0.158 175.071 174.900 0.022 0.000 1.015 102 G CA -0.279 44.826 45.100 0.007 0.000 0.716 102 G HN 0.265 nan 8.290 nan 0.000 0.508 103 I N 2.218 122.775 120.570 -0.020 0.000 2.474 103 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 103 I C -0.965 175.164 176.117 0.019 0.000 1.048 103 I CA -1.865 59.435 61.300 -0.001 0.000 1.383 103 I CB 0.824 38.786 38.000 -0.062 0.000 1.412 103 I HN 0.006 nan 8.210 nan 0.000 0.531 104 P HA -0.088 nan 4.420 nan 0.000 0.262 104 P C -0.375 176.980 177.300 0.092 0.000 1.199 104 P CA -0.037 63.106 63.100 0.073 0.000 0.763 104 P CB 0.123 31.855 31.700 0.053 0.000 0.790 105 F N 4.160 124.110 119.950 -0.000 0.000 2.512 105 F HA -0.082 4.445 4.527 -0.000 0.000 0.406 105 F C 0.468 176.265 175.800 -0.006 0.000 0.990 105 F CA 0.853 58.856 58.000 0.004 0.000 1.137 105 F CB -0.025 38.995 39.000 0.033 0.000 0.960 105 F HN 0.345 nan 8.300 nan 0.000 0.533 106 N N 7.427 125.845 118.700 -0.469 0.000 2.594 106 N HA 0.354 5.094 4.740 -0.000 0.000 0.280 106 N C -3.014 172.235 175.510 -0.436 0.000 1.156 106 N CA -2.122 50.743 53.050 -0.307 0.000 0.831 106 N CB 1.518 39.912 38.487 -0.155 0.000 1.379 106 N HN 0.063 nan 8.380 nan 0.000 0.536 107 P HA 0.120 nan 4.420 nan 0.000 0.235 107 P C -0.488 176.707 177.300 -0.175 0.000 1.720 107 P CA 0.225 63.170 63.100 -0.258 0.000 1.003 107 P CB -0.332 31.317 31.700 -0.085 0.000 1.968 108 S N -1.158 114.434 115.700 -0.181 0.000 3.521 108 S HA -0.274 4.196 4.470 -0.000 0.000 0.362 108 S C 1.626 176.120 174.600 -0.176 0.000 1.044 108 S CA 1.623 59.722 58.200 -0.168 0.000 1.091 108 S CB -1.573 61.549 63.200 -0.130 0.000 0.908 108 S HN 0.636 nan 8.310 nan 0.000 0.473 109 K N -0.536 119.779 120.400 -0.142 0.000 2.121 109 K HA 0.407 4.726 4.320 -0.000 0.000 0.203 109 K C 0.709 177.256 176.600 -0.088 0.000 1.041 109 K CA 1.374 57.596 56.287 -0.108 0.000 0.969 109 K CB -1.013 31.444 32.500 -0.071 0.000 0.799 109 K HN 0.967 nan 8.250 nan 0.000 0.456 110 N N 0.272 118.924 118.700 -0.080 0.000 2.502 110 N HA 0.657 5.397 4.740 -0.000 0.000 0.280 110 N C -1.561 173.903 175.510 -0.077 0.000 1.223 110 N CA -0.911 52.100 53.050 -0.066 0.000 0.966 110 N CB 0.275 38.733 38.487 -0.049 0.000 1.203 110 N HN 0.570 nan 8.380 nan 0.000 0.565 111 P HA 0.521 nan 4.420 nan 0.000 0.271 111 P C 0.682 177.938 177.300 -0.073 0.000 1.244 111 P CA 0.652 63.712 63.100 -0.068 0.000 0.793 111 P CB -0.034 31.633 31.700 -0.055 0.000 0.984 112 G N 0.324 109.078 108.800 -0.077 0.000 2.361 112 G HA2 0.458 4.417 3.960 -0.000 0.000 0.260 112 G HA3 0.458 4.417 3.960 -0.000 0.000 0.260 112 G C 0.424 175.290 174.900 -0.058 0.000 1.261 112 G CA 0.752 45.804 45.100 -0.079 0.000 0.897 112 G HN 0.757 nan 8.290 nan 0.000 0.499 113 T N 0.389 114.913 114.554 -0.050 0.000 2.723 113 T HA 0.588 4.938 4.350 -0.000 0.000 0.297 113 T C 0.737 175.433 174.700 -0.007 0.000 0.925 113 T CA -0.157 61.927 62.100 -0.027 0.000 1.030 113 T CB 1.302 70.160 68.868 -0.017 0.000 0.905 113 T HN 0.972 nan 8.240 nan 0.000 0.502 114 A N 3.145 125.959 122.820 -0.011 0.000 2.586 114 A HA 0.304 4.624 4.320 -0.000 0.000 0.231 114 A C 0.372 177.989 177.584 0.054 0.000 1.055 114 A CA 0.127 52.164 52.037 0.000 0.000 0.756 114 A CB -0.191 18.794 19.000 -0.025 0.000 0.988 114 A HN 1.083 nan 8.150 nan 0.000 0.509 115 H N 3.443 122.472 119.070 -0.067 0.000 3.163 115 H HA 0.223 4.779 4.556 -0.000 0.000 0.322 115 H C -2.331 172.939 175.328 -0.097 0.000 1.047 115 H CA -0.935 55.079 56.048 -0.057 0.000 1.418 115 H CB 1.759 31.495 29.762 -0.043 0.000 2.016 115 H HN 0.438 nan 8.280 nan 0.000 0.454 116 P HA -0.150 nan 4.420 nan 0.000 0.219 116 P C 0.154 177.186 177.300 -0.447 0.000 1.144 116 P CA 1.417 64.375 63.100 -0.237 0.000 0.806 116 P CB 0.241 31.728 31.700 -0.356 0.000 0.771 117 Y N -1.493 119.013 120.300 0.342 0.000 2.675 117 Y HA 0.320 4.870 4.550 -0.000 0.000 0.248 117 Y C 0.292 176.126 175.900 -0.110 0.000 1.161 117 Y CA -1.051 57.107 58.100 0.097 0.000 1.203 117 Y CB 0.084 38.618 38.460 0.123 0.000 1.262 117 Y HN -0.108 nan 8.280 nan 0.000 0.544 118 D N 1.455 121.776 120.400 -0.132 0.000 2.280 118 D HA 0.502 5.142 4.640 -0.000 0.000 0.243 118 D C -0.328 175.907 176.300 -0.110 0.000 1.129 118 D CA 0.177 54.030 54.000 -0.245 0.000 0.848 118 D CB 0.752 41.331 40.800 -0.369 0.000 1.107 118 D HN 0.145 nan 8.370 nan 0.000 0.471 119 S N 1.388 117.040 115.700 -0.079 0.000 2.595 119 S HA 0.694 5.164 4.470 -0.000 0.000 0.270 119 S C 0.163 174.751 174.600 -0.019 0.000 1.145 119 S CA -0.914 57.257 58.200 -0.048 0.000 0.825 119 S CB 0.750 63.937 63.200 -0.021 0.000 1.107 119 S HN 0.471 nan 8.310 nan 0.000 0.461 120 G N 0.163 108.953 108.800 -0.017 0.000 2.651 120 G HA2 0.460 4.420 3.960 -0.000 0.000 0.260 120 G HA3 0.460 4.420 3.960 -0.000 0.000 0.260 120 G C -0.672 174.268 174.900 0.067 0.000 1.216 120 G CA -0.250 44.867 45.100 0.029 0.000 0.913 120 G HN 0.880 nan 8.290 nan 0.000 0.535 121 H N 0.743 119.805 119.070 -0.013 0.000 2.658 121 H HA 0.214 4.770 4.556 -0.000 0.000 0.337 121 H C 1.101 176.384 175.328 -0.075 0.000 1.009 121 H CA -0.697 55.316 56.048 -0.059 0.000 1.231 121 H CB 1.739 31.481 29.762 -0.033 0.000 1.508 121 H HN 0.387 nan 8.280 nan 0.000 0.517 122 I N 4.029 124.407 120.570 -0.320 0.000 2.236 122 I HA -0.345 3.825 4.170 -0.000 0.000 0.249 122 I C 1.923 178.043 176.117 0.005 0.000 1.102 122 I CA 1.921 63.102 61.300 -0.199 0.000 1.365 122 I CB -0.027 37.766 38.000 -0.345 0.000 1.051 122 I HN 0.701 nan 8.210 nan 0.000 0.420 123 A N -0.179 122.750 122.820 0.181 0.000 2.014 123 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 123 A C 2.128 179.818 177.584 0.177 0.000 1.163 123 A CA 1.120 53.359 52.037 0.337 0.000 0.652 123 A CB -0.276 19.014 19.000 0.484 0.000 0.808 123 A HN 0.409 nan 8.150 nan 0.000 0.449 124 M N -0.636 119.067 119.600 0.172 0.000 2.287 124 M HA -0.023 4.457 4.480 -0.000 0.000 0.266 124 M C 2.088 178.327 176.300 -0.102 0.000 1.079 124 M CA 1.683 56.984 55.300 0.001 0.000 1.146 124 M CB -2.001 30.635 32.600 0.060 0.000 1.374 124 M HN 0.349 nan 8.290 nan 0.000 0.435 125 T N 0.599 115.144 114.554 -0.016 0.000 2.684 125 T HA -0.186 4.163 4.350 -0.000 0.000 0.267 125 T C 1.689 176.236 174.700 -0.254 0.000 1.036 125 T CA 1.673 63.707 62.100 -0.110 0.000 1.148 125 T CB -0.560 68.322 68.868 0.023 0.000 0.863 125 T HN 0.348 nan 8.240 nan 0.000 0.436 126 Y N 3.126 123.287 120.300 -0.231 0.000 2.036 126 Y HA -0.239 4.310 4.550 -0.000 0.000 0.273 126 Y C 2.711 178.404 175.900 -0.344 0.000 1.135 126 Y CA 2.033 59.974 58.100 -0.266 0.000 1.106 126 Y CB -1.373 36.960 38.460 -0.212 0.000 0.976 126 Y HN 0.315 nan 8.280 nan 0.000 0.483 127 T N -1.689 112.245 114.554 -1.034 0.000 2.849 127 T HA -0.071 4.279 4.350 -0.000 0.000 0.270 127 T C 2.157 176.478 174.700 -0.632 0.000 1.066 127 T CA 1.131 62.560 62.100 -1.118 0.000 1.130 127 T CB -1.397 66.983 68.868 -0.815 0.000 0.864 127 T HN 0.484 nan 8.240 nan 0.000 0.481 128 G N 2.066 110.508 108.800 -0.598 0.000 2.464 128 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.214 128 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.214 128 G C 1.459 175.950 174.900 -0.682 0.000 1.218 128 G CA 0.719 45.390 45.100 -0.716 0.000 0.794 128 G HN 0.504 nan 8.290 nan 0.000 0.542 129 L N 0.605 121.404 121.223 -0.706 0.000 2.043 129 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 129 L C 3.100 179.816 176.870 -0.257 0.000 1.075 129 L CA 1.393 55.977 54.840 -0.427 0.000 0.752 129 L CB -0.555 41.336 42.059 -0.279 0.000 0.891 129 L HN 0.336 nan 8.230 nan 0.000 0.432 130 S N -0.941 114.589 115.700 -0.284 0.000 2.359 130 S HA -0.239 4.231 4.470 -0.000 0.000 0.224 130 S C 2.178 176.743 174.600 -0.057 0.000 1.035 130 S CA 1.714 59.820 58.200 -0.157 0.000 1.018 130 S CB -0.325 62.645 63.200 -0.384 0.000 0.876 130 S HN 0.510 nan 8.310 nan 0.000 0.448 131 C N 0.965 120.204 119.300 -0.102 0.000 2.453 131 C HA 0.057 4.517 4.460 -0.000 0.000 0.277 131 C C 2.532 177.475 174.990 -0.078 0.000 1.262 131 C CA 0.602 59.588 59.018 -0.054 0.000 1.718 131 C CB -1.564 26.138 27.740 -0.063 0.000 2.031 131 C HN 0.585 nan 8.230 nan 0.000 0.480 132 L N 0.439 121.576 121.223 -0.143 0.000 2.013 132 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 132 L C 2.402 179.253 176.870 -0.032 0.000 1.073 132 L CA 1.734 56.508 54.840 -0.110 0.000 0.753 132 L CB -0.585 41.356 42.059 -0.196 0.000 0.890 132 L HN 0.367 nan 8.230 nan 0.000 0.432 133 I N -0.226 120.325 120.570 -0.031 0.000 2.226 133 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 133 I C 2.425 178.539 176.117 -0.005 0.000 1.100 133 I CA 1.501 62.799 61.300 -0.003 0.000 1.374 133 I CB -0.276 37.721 38.000 -0.005 0.000 1.057 133 I HN 0.206 nan 8.210 nan 0.000 0.413 134 I N 0.532 121.093 120.570 -0.015 0.000 2.335 134 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 134 I C 2.151 178.254 176.117 -0.024 0.000 1.129 134 I CA 1.438 62.721 61.300 -0.027 0.000 1.402 134 I CB -0.249 37.714 38.000 -0.061 0.000 1.069 134 I HN 0.242 nan 8.210 nan 0.000 0.424 135 L N 0.148 121.364 121.223 -0.013 0.000 2.599 135 L HA 0.128 4.468 4.340 -0.000 0.000 0.230 135 L C 1.685 178.570 176.870 0.025 0.000 1.141 135 L CA 0.703 55.546 54.840 0.005 0.000 0.877 135 L CB -0.226 41.845 42.059 0.019 0.000 1.009 135 L HN 0.521 nan 8.230 nan 0.000 0.447 136 G N -0.699 108.116 108.800 0.025 0.000 2.213 136 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 136 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 136 G C 0.277 175.215 174.900 0.062 0.000 0.991 136 G CA 0.092 45.214 45.100 0.037 0.000 0.629 136 G HN 0.370 nan 8.290 nan 0.000 0.517 137 D N 1.273 121.722 120.400 0.082 0.000 2.390 137 D HA 0.235 4.875 4.640 -0.000 0.000 0.236 137 D C 1.135 177.519 176.300 0.139 0.000 1.189 137 D CA 0.916 54.996 54.000 0.133 0.000 0.887 137 D CB 0.580 41.489 40.800 0.182 0.000 1.198 137 D HN 0.440 nan 8.370 nan 0.000 0.444 138 D N 0.867 121.372 120.400 0.174 0.000 2.368 138 D HA 0.074 4.714 4.640 -0.000 0.000 0.218 138 D C 0.942 177.414 176.300 0.287 0.000 1.112 138 D CA -0.356 53.771 54.000 0.212 0.000 0.834 138 D CB -0.045 40.870 40.800 0.192 0.000 0.953 138 D HN 0.242 nan 8.370 nan 0.000 0.505 139 L N 0.337 121.722 121.223 0.270 0.000 4.429 139 L HA -0.304 4.036 4.340 -0.000 0.000 0.422 139 L C 1.767 178.740 176.870 0.172 0.000 1.149 139 L CA 1.048 56.048 54.840 0.266 0.000 0.972 139 L CB -2.925 39.292 42.059 0.264 0.000 2.059 139 L HN 0.355 nan 8.230 nan 0.000 0.870 140 S N -1.232 114.550 115.700 0.137 0.000 2.402 140 S HA -0.112 4.358 4.470 -0.000 0.000 0.229 140 S C 1.664 176.252 174.600 -0.021 0.000 1.021 140 S CA 1.201 59.412 58.200 0.018 0.000 0.974 140 S CB -0.200 63.008 63.200 0.014 0.000 0.800 140 S HN 0.652 nan 8.310 nan 0.000 0.484 141 R N 0.793 121.287 120.500 -0.009 0.000 2.320 141 R HA 0.313 4.653 4.340 -0.000 0.000 0.211 141 R C -0.595 175.781 176.300 0.126 0.000 0.931 141 R CA -0.053 55.968 56.100 -0.131 0.000 1.071 141 R CB 0.122 30.000 30.300 -0.704 0.000 1.025 141 R HN 0.253 nan 8.270 nan 0.000 0.495 142 V N 2.037 122.088 119.914 0.229 0.000 2.385 142 V HA 0.008 4.128 4.120 -0.000 0.000 0.269 142 V C 0.280 176.399 176.094 0.042 0.000 1.043 142 V CA -0.644 61.786 62.300 0.218 0.000 0.906 142 V CB 1.313 33.267 31.823 0.219 0.000 0.995 142 V HN 0.130 nan 8.190 nan 0.000 0.467 143 D N 5.006 125.412 120.400 0.010 0.000 2.541 143 D HA 0.053 4.693 4.640 -0.000 0.000 0.231 143 D C 1.310 177.585 176.300 -0.043 0.000 1.163 143 D CA 0.022 53.996 54.000 -0.044 0.000 1.077 143 D CB 0.369 41.133 40.800 -0.060 0.000 1.110 143 D HN 0.540 nan 8.370 nan 0.000 0.499 144 K N 1.225 121.581 120.400 -0.073 0.000 2.077 144 K HA -0.211 4.109 4.320 -0.000 0.000 0.213 144 K C 1.631 178.189 176.600 -0.070 0.000 1.051 144 K CA 1.071 57.306 56.287 -0.087 0.000 0.929 144 K CB 0.185 32.581 32.500 -0.174 0.000 0.715 144 K HN 0.303 nan 8.250 nan 0.000 0.451 145 E N 0.378 120.533 120.200 -0.075 0.000 2.110 145 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 145 E C 2.076 178.650 176.600 -0.043 0.000 0.988 145 E CA 1.256 57.622 56.400 -0.057 0.000 0.804 145 E CB -0.188 29.478 29.700 -0.057 0.000 0.745 145 E HN 0.368 nan 8.360 nan 0.000 0.458 146 A N 0.687 123.480 122.820 -0.045 0.000 1.873 146 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 146 A C 2.674 180.240 177.584 -0.028 0.000 1.186 146 A CA 1.439 53.452 52.037 -0.041 0.000 0.616 146 A CB -0.955 18.012 19.000 -0.054 0.000 0.823 146 A HN 0.348 nan 8.150 nan 0.000 0.442 147 C N -0.576 118.715 119.300 -0.016 0.000 2.413 147 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 147 C C 2.650 177.634 174.990 -0.010 0.000 1.228 147 C CA 1.148 60.169 59.018 0.005 0.000 1.731 147 C CB -1.586 26.177 27.740 0.038 0.000 2.042 147 C HN 0.632 nan 8.230 nan 0.000 0.468 148 L N 1.008 122.216 121.223 -0.024 0.000 2.127 148 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 148 L C 2.840 179.708 176.870 -0.004 0.000 1.089 148 L CA 1.592 56.418 54.840 -0.023 0.000 0.757 148 L CB -0.812 41.226 42.059 -0.034 0.000 0.899 148 L HN 0.383 nan 8.230 nan 0.000 0.434 149 A N 0.352 123.166 122.820 -0.010 0.000 1.898 149 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 149 A C 2.426 180.010 177.584 0.000 0.000 1.181 149 A CA 1.629 53.662 52.037 -0.006 0.000 0.620 149 A CB -1.121 17.869 19.000 -0.017 0.000 0.819 149 A HN 0.425 nan 8.150 nan 0.000 0.442 150 G N -0.409 108.388 108.800 -0.004 0.000 2.402 150 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.216 150 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.216 150 G C 1.586 176.498 174.900 0.019 0.000 1.162 150 G CA 0.874 45.972 45.100 -0.002 0.000 0.777 150 G HN 0.399 nan 8.290 nan 0.000 0.539 151 L N -0.080 121.159 121.223 0.027 0.000 1.970 151 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 151 L C 3.244 180.214 176.870 0.166 0.000 1.071 151 L CA 1.446 56.328 54.840 0.071 0.000 0.751 151 L CB -0.276 41.796 42.059 0.022 0.000 0.889 151 L HN 0.197 nan 8.230 nan 0.000 0.432 152 R N -0.608 119.961 120.500 0.115 0.000 2.133 152 R HA -0.226 4.114 4.340 -0.000 0.000 0.247 152 R C 2.182 178.509 176.300 0.044 0.000 1.151 152 R CA 1.454 57.613 56.100 0.098 0.000 0.971 152 R CB -0.525 29.806 30.300 0.051 0.000 0.866 152 R HN 0.473 nan 8.270 nan 0.000 0.447 153 A N 0.859 123.697 122.820 0.030 0.000 2.019 153 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 153 A C 2.074 179.654 177.584 -0.006 0.000 1.164 153 A CA 1.080 53.117 52.037 0.001 0.000 0.644 153 A CB -0.336 18.662 19.000 -0.004 0.000 0.805 153 A HN 0.201 nan 8.150 nan 0.000 0.449 154 L N -0.975 120.274 121.223 0.043 0.000 2.240 154 L HA -0.015 4.325 4.340 -0.000 0.000 0.211 154 L C 1.547 178.373 176.870 -0.073 0.000 1.106 154 L CA 0.176 55.050 54.840 0.057 0.000 0.793 154 L CB -0.325 41.838 42.059 0.173 0.000 0.927 154 L HN 0.527 nan 8.230 nan 0.000 0.446 155 Q N 1.373 120.985 119.800 -0.314 0.000 2.337 155 Q HA 0.246 4.586 4.340 -0.000 0.000 0.270 155 Q C -0.577 175.161 176.000 -0.437 0.000 1.002 155 Q CA 0.013 55.280 55.803 -0.894 0.000 0.888 155 Q CB 0.812 28.877 28.738 -1.121 0.000 1.222 155 Q HN 0.233 nan 8.270 nan 0.000 0.400 156 L N 1.837 122.817 121.223 -0.406 0.000 2.416 156 L HA 0.193 4.533 4.340 -0.000 0.000 0.263 156 L C 1.502 178.266 176.870 -0.177 0.000 1.065 156 L CA -0.548 54.163 54.840 -0.214 0.000 0.798 156 L CB 0.827 42.794 42.059 -0.153 0.000 1.267 156 L HN 0.669 nan 8.230 nan 0.000 0.467 157 E N 0.531 120.672 120.200 -0.098 0.000 2.118 157 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 157 E C 1.244 177.819 176.600 -0.042 0.000 0.992 157 E CA 1.657 58.020 56.400 -0.063 0.000 0.804 157 E CB -0.351 29.330 29.700 -0.033 0.000 0.741 157 E HN 0.874 nan 8.360 nan 0.000 0.458 158 D N -1.881 118.505 120.400 -0.023 0.000 2.363 158 D HA 0.133 4.773 4.640 -0.000 0.000 0.226 158 D C 1.446 177.789 176.300 0.071 0.000 1.020 158 D CA 1.135 55.169 54.000 0.057 0.000 0.892 158 D CB -0.056 40.826 40.800 0.137 0.000 0.900 158 D HN 0.499 nan 8.370 nan 0.000 0.531 159 G N -0.238 108.513 108.800 -0.082 0.000 2.254 159 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.225 159 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.225 159 G C 0.573 175.287 174.900 -0.310 0.000 1.003 159 G CA 0.380 45.411 45.100 -0.114 0.000 0.622 159 G HN 0.816 nan 8.290 nan 0.000 0.507 160 S N -0.006 115.367 115.700 -0.546 0.000 2.641 160 S HA 0.804 5.274 4.470 -0.000 0.000 0.261 160 S C -0.131 174.231 174.600 -0.398 0.000 1.257 160 S CA -0.195 57.627 58.200 -0.630 0.000 0.983 160 S CB 1.162 63.677 63.200 -1.141 0.000 0.990 160 S HN 0.579 nan 8.310 nan 0.000 0.572 161 F N -1.450 118.420 119.950 -0.133 0.000 2.611 161 F HA 0.605 5.132 4.527 -0.000 0.000 0.324 161 F C 0.325 176.190 175.800 0.108 0.000 1.061 161 F CA -1.091 56.904 58.000 -0.007 0.000 0.954 161 F CB 1.365 40.380 39.000 0.025 0.000 1.301 161 F HN 0.659 nan 8.300 nan 0.000 0.482 162 C N 0.336 119.759 119.300 0.204 0.000 2.354 162 C HA 0.707 5.167 4.460 -0.000 0.000 0.381 162 C C 1.461 176.267 174.990 -0.308 0.000 1.240 162 C CA -0.039 59.022 59.018 0.071 0.000 2.089 162 C CB 1.367 29.110 27.740 0.004 0.000 2.234 162 C HN 0.970 nan 8.230 nan 0.000 0.544 163 A N 0.292 122.699 122.820 -0.688 0.000 1.997 163 A HA 0.379 4.699 4.320 -0.000 0.000 0.212 163 A C 0.605 177.779 177.584 -0.684 0.000 1.178 163 A CA 1.165 52.488 52.037 -1.191 0.000 0.698 163 A CB -0.183 17.827 19.000 -1.651 0.000 0.842 163 A HN 1.286 nan 8.150 nan 0.000 0.458 164 V N -4.753 114.956 119.914 -0.342 0.000 2.925 164 V HA 0.514 4.634 4.120 -0.000 0.000 0.311 164 V C -2.366 173.685 176.094 -0.071 0.000 1.104 164 V CA -1.659 60.549 62.300 -0.153 0.000 0.954 164 V CB 1.877 33.677 31.823 -0.040 0.000 1.022 164 V HN 0.069 nan 8.190 nan 0.000 0.427 165 P HA -0.112 nan 4.420 nan 0.000 0.219 165 P C 0.923 178.223 177.300 0.001 0.000 1.146 165 P CA 1.366 64.455 63.100 -0.019 0.000 0.808 165 P CB 0.411 32.100 31.700 -0.018 0.000 0.779 166 E N -0.234 119.979 120.200 0.022 0.000 2.409 166 E HA 0.230 4.580 4.350 -0.000 0.000 0.198 166 E C 1.074 177.701 176.600 0.044 0.000 1.024 166 E CA 0.813 57.243 56.400 0.050 0.000 0.861 166 E CB -0.628 29.131 29.700 0.098 0.000 0.788 166 E HN 0.358 nan 8.360 nan 0.000 0.521 167 G N -0.429 108.386 108.800 0.025 0.000 2.640 167 G HA2 0.220 4.180 3.960 -0.000 0.000 0.686 167 G HA3 0.220 4.180 3.960 -0.000 0.000 0.686 167 G C -0.329 174.596 174.900 0.040 0.000 1.229 167 G CA -0.488 44.630 45.100 0.029 0.000 0.796 167 G HN 0.614 nan 8.290 nan 0.000 0.654 168 S N -0.367 115.364 115.700 0.053 0.000 2.669 168 S HA 0.730 5.199 4.470 -0.000 0.000 0.266 168 S C -0.430 174.246 174.600 0.127 0.000 1.149 168 S CA 0.118 58.373 58.200 0.091 0.000 0.842 168 S CB 1.452 64.698 63.200 0.078 0.000 1.160 168 S HN 2.099 nan 8.310 nan 0.000 0.487 169 E N 1.349 121.656 120.200 0.179 0.000 2.392 169 E HA 0.303 4.652 4.350 -0.000 0.000 0.256 169 E C -0.844 175.903 176.600 0.244 0.000 1.145 169 E CA -0.387 56.113 56.400 0.167 0.000 0.929 169 E CB 0.113 29.897 29.700 0.140 0.000 0.998 169 E HN 0.756 nan 8.360 nan 0.000 0.442 170 N N 0.662 119.455 118.700 0.155 0.000 2.249 170 N HA 0.410 5.150 4.740 -0.000 0.000 0.296 170 N C -1.365 174.169 175.510 0.039 0.000 1.051 170 N CA -0.526 52.618 53.050 0.157 0.000 0.815 170 N CB 2.078 40.613 38.487 0.081 0.000 1.487 170 N HN 0.642 nan 8.380 nan 0.000 0.475 171 D N -0.324 120.050 120.400 -0.043 0.000 2.809 171 D HA 0.112 4.752 4.640 -0.000 0.000 0.336 171 D C 0.566 176.833 176.300 -0.056 0.000 1.367 171 D CA -0.665 53.312 54.000 -0.039 0.000 0.815 171 D CB 0.443 41.189 40.800 -0.090 0.000 1.381 171 D HN 0.203 nan 8.370 nan 0.000 0.471 172 M N 0.110 119.762 119.600 0.087 0.000 2.195 172 M HA 0.005 4.485 4.480 -0.000 0.000 0.260 172 M C 1.814 178.118 176.300 0.007 0.000 1.066 172 M CA 1.804 57.172 55.300 0.114 0.000 1.089 172 M CB -0.382 32.281 32.600 0.106 0.000 1.377 172 M HN 0.469 nan 8.290 nan 0.000 0.411 173 R N -1.338 119.060 120.500 -0.170 0.000 2.096 173 R HA -0.170 4.170 4.340 -0.000 0.000 0.240 173 R C 2.034 178.347 176.300 0.022 0.000 1.139 173 R CA 2.049 58.045 56.100 -0.173 0.000 0.952 173 R CB -0.688 29.335 30.300 -0.461 0.000 0.854 173 R HN 0.435 nan 8.270 nan 0.000 0.436 174 F N -0.489 119.506 119.950 0.075 0.000 2.558 174 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 174 F C 2.166 177.905 175.800 -0.102 0.000 1.119 174 F CA -0.210 57.793 58.000 0.006 0.000 1.451 174 F CB 0.109 39.130 39.000 0.035 0.000 1.091 174 F HN -0.165 nan 8.300 nan 0.000 0.563 175 V N -0.511 119.488 119.914 0.143 0.000 2.453 175 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 175 V C 1.974 178.069 176.094 0.002 0.000 1.048 175 V CA 1.596 63.942 62.300 0.076 0.000 1.049 175 V CB -0.684 31.260 31.823 0.202 0.000 0.672 175 V HN 0.396 nan 8.190 nan 0.000 0.457 176 Y N -0.134 120.136 120.300 -0.050 0.000 2.314 176 Y HA -0.209 4.341 4.550 -0.000 0.000 0.293 176 Y C 2.443 178.220 175.900 -0.205 0.000 1.129 176 Y CA 1.459 59.506 58.100 -0.089 0.000 1.201 176 Y CB -0.563 37.881 38.460 -0.026 0.000 0.999 176 Y HN 0.229 nan 8.280 nan 0.000 0.541 177 C N 0.221 119.370 119.300 -0.251 0.000 2.453 177 C HA -0.061 4.399 4.460 -0.000 0.000 0.277 177 C C 3.073 177.798 174.990 -0.440 0.000 1.262 177 C CA 1.222 59.996 59.018 -0.406 0.000 1.718 177 C CB -1.626 26.087 27.740 -0.045 0.000 2.031 177 C HN 0.730 nan 8.230 nan 0.000 0.480 178 A N 0.360 122.880 122.820 -0.499 0.000 1.908 178 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 178 A C 2.256 179.583 177.584 -0.428 0.000 1.181 178 A CA 2.418 54.081 52.037 -0.624 0.000 0.627 178 A CB -0.869 17.296 19.000 -1.391 0.000 0.818 178 A HN 0.562 nan 8.150 nan 0.000 0.445 179 S N -0.883 114.624 115.700 -0.321 0.000 2.353 179 S HA -0.223 4.246 4.470 -0.000 0.000 0.222 179 S C 1.967 176.386 174.600 -0.301 0.000 1.035 179 S CA 1.519 59.638 58.200 -0.136 0.000 1.025 179 S CB -0.776 62.441 63.200 0.028 0.000 0.902 179 S HN 0.718 nan 8.310 nan 0.000 0.440 180 C N 1.227 120.233 119.300 -0.490 0.000 2.413 180 C HA -0.015 4.445 4.460 -0.000 0.000 0.277 180 C C 2.439 177.307 174.990 -0.203 0.000 1.265 180 C CA 0.308 59.080 59.018 -0.410 0.000 1.752 180 C CB -1.415 25.866 27.740 -0.766 0.000 1.998 180 C HN 0.539 nan 8.230 nan 0.000 0.489 181 I N -0.119 120.298 120.570 -0.255 0.000 2.113 181 I HA -0.235 3.935 4.170 -0.000 0.000 0.238 181 I C 2.615 178.567 176.117 -0.277 0.000 1.070 181 I CA 1.509 62.695 61.300 -0.189 0.000 1.332 181 I CB -0.594 37.294 38.000 -0.187 0.000 1.044 181 I HN 0.332 nan 8.210 nan 0.000 0.402 182 C N -0.129 118.877 119.300 -0.491 0.000 2.403 182 C HA -0.245 4.215 4.460 -0.000 0.000 0.277 182 C C 2.804 177.228 174.990 -0.943 0.000 1.248 182 C CA 0.921 59.437 59.018 -0.837 0.000 1.762 182 C CB -1.087 25.847 27.740 -1.342 0.000 2.014 182 C HN 0.517 nan 8.230 nan 0.000 0.486 183 Y N 0.727 120.544 120.300 -0.805 0.000 2.163 183 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 183 Y C 2.479 178.366 175.900 -0.020 0.000 1.136 183 Y CA 1.723 59.652 58.100 -0.286 0.000 1.147 183 Y CB -0.394 38.057 38.460 -0.014 0.000 0.987 183 Y HN 0.221 nan 8.280 nan 0.000 0.509 184 M N -0.501 119.176 119.600 0.129 0.000 2.117 184 M HA -0.200 4.280 4.480 -0.000 0.000 0.262 184 M C 1.745 178.213 176.300 0.280 0.000 1.065 184 M CA 1.490 56.903 55.300 0.188 0.000 1.114 184 M CB -0.311 32.365 32.600 0.127 0.000 1.361 184 M HN 0.259 nan 8.290 nan 0.000 0.408 185 L N 0.007 121.290 121.223 0.099 0.000 2.599 185 L HA -0.005 4.335 4.340 -0.000 0.000 0.230 185 L C 0.450 177.367 176.870 0.077 0.000 1.141 185 L CA -0.097 54.831 54.840 0.147 0.000 0.877 185 L CB -0.956 41.090 42.059 -0.022 0.000 1.009 185 L HN 0.461 nan 8.230 nan 0.000 0.447 186 N N 1.954 120.552 118.700 -0.170 0.000 2.716 186 N HA -0.268 4.472 4.740 -0.000 0.000 0.250 186 N C -0.382 175.004 175.510 -0.208 0.000 1.033 186 N CA 0.466 53.248 53.050 -0.448 0.000 0.727 186 N CB -0.834 36.959 38.487 -1.157 0.000 0.950 186 N HN 0.490 nan 8.380 nan 0.000 0.541 187 N N -0.049 118.496 118.700 -0.258 0.000 2.542 187 N HA 0.158 4.897 4.740 -0.000 0.000 0.288 187 N C -0.885 174.475 175.510 -0.250 0.000 1.115 187 N CA -0.567 52.404 53.050 -0.132 0.000 0.924 187 N CB 0.134 38.575 38.487 -0.076 0.000 1.526 187 N HN 0.277 nan 8.380 nan 0.000 0.515 188 W N 2.149 123.456 121.300 0.012 0.000 3.391 188 W HA 0.178 4.838 4.660 -0.000 0.000 0.372 188 W C 1.826 178.365 176.519 0.034 0.000 1.171 188 W CA -0.206 57.157 57.345 0.030 0.000 1.862 188 W CB 0.116 29.598 29.460 0.037 0.000 1.048 188 W HN 0.651 nan 8.180 nan 0.000 0.726 189 S N -1.448 114.333 115.700 0.135 0.000 2.561 189 S HA 0.017 4.486 4.470 -0.000 0.000 0.225 189 S C 1.982 176.632 174.600 0.084 0.000 0.977 189 S CA 0.800 59.061 58.200 0.103 0.000 0.926 189 S CB -0.381 62.853 63.200 0.056 0.000 0.769 189 S HN 0.265 nan 8.310 nan 0.000 0.533 190 G N 1.534 110.368 108.800 0.056 0.000 2.509 190 G HA2 0.242 4.202 3.960 -0.000 0.000 0.218 190 G HA3 0.242 4.202 3.960 -0.000 0.000 0.218 190 G C 0.447 175.440 174.900 0.155 0.000 1.124 190 G CA 0.729 45.859 45.100 0.049 0.000 0.776 190 G HN 0.749 nan 8.290 nan 0.000 0.547 191 M N -2.344 117.388 119.600 0.220 0.000 2.622 191 M HA 0.505 4.985 4.480 -0.000 0.000 0.276 191 M C -2.051 174.387 176.300 0.230 0.000 1.265 191 M CA -1.030 54.461 55.300 0.319 0.000 0.850 191 M CB 2.112 35.018 32.600 0.511 0.000 1.720 191 M HN -0.183 nan 8.290 nan 0.000 0.465 192 D N 1.936 122.436 120.400 0.167 0.000 2.524 192 D HA 0.255 4.895 4.640 -0.000 0.000 0.222 192 D C 0.732 177.103 176.300 0.119 0.000 1.142 192 D CA -0.172 53.888 54.000 0.100 0.000 0.973 192 D CB 0.714 41.532 40.800 0.030 0.000 1.025 192 D HN 0.834 nan 8.370 nan 0.000 0.519 193 M N 2.755 122.441 119.600 0.144 0.000 2.192 193 M HA -0.256 4.223 4.480 -0.000 0.000 0.259 193 M C 1.838 178.167 176.300 0.050 0.000 1.071 193 M CA 1.597 56.963 55.300 0.110 0.000 1.082 193 M CB 0.149 32.773 32.600 0.040 0.000 1.373 193 M HN 0.250 nan 8.290 nan 0.000 0.408 194 K N 0.146 120.564 120.400 0.029 0.000 2.026 194 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 194 K C 1.802 178.415 176.600 0.020 0.000 1.048 194 K CA 1.598 57.889 56.287 0.007 0.000 0.929 194 K CB -0.018 32.483 32.500 0.001 0.000 0.713 194 K HN 0.351 nan 8.250 nan 0.000 0.439 195 K N -0.055 120.363 120.400 0.031 0.000 2.097 195 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 195 K C 2.157 178.804 176.600 0.078 0.000 1.050 195 K CA 1.001 57.309 56.287 0.035 0.000 0.938 195 K CB -0.074 32.426 32.500 0.000 0.000 0.718 195 K HN 0.209 nan 8.250 nan 0.000 0.442 196 A N 1.762 124.647 122.820 0.107 0.000 1.877 196 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 196 A C 2.110 179.792 177.584 0.163 0.000 1.186 196 A CA 1.258 53.405 52.037 0.184 0.000 0.620 196 A CB -0.586 18.570 19.000 0.260 0.000 0.822 196 A HN 0.159 nan 8.150 nan 0.000 0.443 197 I N -0.393 120.224 120.570 0.078 0.000 2.286 197 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 197 I C 2.850 178.964 176.117 -0.005 0.000 1.115 197 I CA 1.495 62.797 61.300 0.003 0.000 1.392 197 I CB -0.292 37.672 38.000 -0.060 0.000 1.065 197 I HN 0.465 nan 8.210 nan 0.000 0.418 198 S N 0.389 116.104 115.700 0.025 0.000 2.359 198 S HA -0.289 4.181 4.470 -0.000 0.000 0.224 198 S C 2.200 176.827 174.600 0.045 0.000 1.035 198 S CA 1.477 59.688 58.200 0.018 0.000 1.018 198 S CB -0.500 62.719 63.200 0.032 0.000 0.876 198 S HN 0.494 nan 8.310 nan 0.000 0.448 199 Y N 1.896 122.196 120.300 0.000 0.000 2.128 199 Y HA -0.078 4.472 4.550 -0.000 0.000 0.284 199 Y C 2.019 177.932 175.900 0.021 0.000 1.154 199 Y CA 1.981 60.090 58.100 0.016 0.000 1.149 199 Y CB -0.446 38.036 38.460 0.038 0.000 0.976 199 Y HN 0.308 nan 8.280 nan 0.000 0.505 200 I N -0.225 120.421 120.570 0.127 0.000 2.208 200 I HA -0.355 3.815 4.170 -0.000 0.000 0.245 200 I C 2.568 178.693 176.117 0.013 0.000 1.097 200 I CA 1.520 62.860 61.300 0.067 0.000 1.363 200 I CB -0.484 37.570 38.000 0.090 0.000 1.051 200 I HN 0.214 nan 8.210 nan 0.000 0.413 201 R N 0.647 121.125 120.500 -0.037 0.000 2.062 201 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 201 R C 2.393 178.691 176.300 -0.003 0.000 1.136 201 R CA 1.187 57.288 56.100 0.003 0.000 0.948 201 R CB -0.286 29.965 30.300 -0.082 0.000 0.845 201 R HN 0.318 nan 8.270 nan 0.000 0.430 202 R N 0.515 120.962 120.500 -0.089 0.000 2.303 202 R HA -0.082 4.258 4.340 -0.000 0.000 0.225 202 R C 2.072 178.263 176.300 -0.181 0.000 1.114 202 R CA 1.458 57.482 56.100 -0.127 0.000 1.007 202 R CB -0.133 30.074 30.300 -0.156 0.000 0.861 202 R HN 0.267 nan 8.270 nan 0.000 0.471 203 S N -0.367 115.199 115.700 -0.222 0.000 2.558 203 S HA 0.017 4.487 4.470 -0.000 0.000 0.217 203 S C 0.896 175.399 174.600 -0.162 0.000 0.975 203 S CA -0.314 57.747 58.200 -0.232 0.000 0.912 203 S CB 0.036 63.070 63.200 -0.277 0.000 0.776 203 S HN 0.178 nan 8.310 nan 0.000 0.526 204 M N 2.950 122.486 119.600 -0.106 0.000 2.238 204 M HA 0.252 4.732 4.480 -0.000 0.000 0.350 204 M C 0.334 176.535 176.300 -0.166 0.000 1.321 204 M CA -0.001 55.209 55.300 -0.150 0.000 1.097 204 M CB 0.872 33.421 32.600 -0.085 0.000 1.713 204 M HN 0.315 nan 8.290 nan 0.000 0.455 205 S N 3.169 118.710 115.700 -0.265 0.000 2.681 205 S HA 0.205 4.675 4.470 -0.000 0.000 0.270 205 S C 0.705 175.163 174.600 -0.236 0.000 1.209 205 S CA -0.467 57.570 58.200 -0.272 0.000 0.988 205 S CB 0.508 63.438 63.200 -0.449 0.000 1.006 205 S HN 0.736 nan 8.310 nan 0.000 0.558 206 Y N 0.738 120.998 120.300 -0.068 0.000 2.352 206 Y HA 0.065 4.614 4.550 -0.000 0.000 0.292 206 Y C 1.506 177.392 175.900 -0.023 0.000 1.136 206 Y CA 1.302 59.379 58.100 -0.038 0.000 1.227 206 Y CB -0.754 37.694 38.460 -0.020 0.000 0.991 206 Y HN 0.624 nan 8.280 nan 0.000 0.545 207 D N -0.950 119.032 120.400 -0.697 0.000 2.328 207 D HA -0.051 4.589 4.640 -0.000 0.000 0.226 207 D C 0.134 176.340 176.300 -0.157 0.000 1.066 207 D CA 0.435 54.248 54.000 -0.311 0.000 0.861 207 D CB -0.695 39.903 40.800 -0.337 0.000 0.912 207 D HN 0.457 nan 8.370 nan 0.000 0.521 208 N N -1.014 117.527 118.700 -0.265 0.000 2.965 208 N HA -0.100 4.640 4.740 -0.000 0.000 0.232 208 N C 0.678 175.893 175.510 -0.492 0.000 0.913 208 N CA 1.191 54.083 53.050 -0.265 0.000 0.981 208 N CB -1.556 36.874 38.487 -0.095 0.000 1.077 208 N HN 0.499 nan 8.380 nan 0.000 0.589 209 G N -0.108 108.115 108.800 -0.961 0.000 2.535 209 G HA2 0.621 4.580 3.960 -0.000 0.000 0.303 209 G HA3 0.621 4.580 3.960 -0.000 0.000 0.303 209 G C -0.307 174.090 174.900 -0.838 0.000 1.237 209 G CA -0.371 43.836 45.100 -1.488 0.000 0.986 209 G HN 0.033 nan 8.290 nan 0.000 0.494 210 L N 0.178 120.981 121.223 -0.701 0.000 2.329 210 L HA 0.711 5.051 4.340 -0.000 0.000 0.279 210 L C 0.724 177.409 176.870 -0.308 0.000 1.014 210 L CA -0.520 54.094 54.840 -0.376 0.000 0.814 210 L CB 1.328 43.254 42.059 -0.221 0.000 1.257 210 L HN 0.725 nan 8.230 nan 0.000 0.424 211 A N 1.801 124.490 122.820 -0.218 0.000 2.352 211 A HA 0.535 4.855 4.320 -0.000 0.000 0.299 211 A C 0.705 178.230 177.584 -0.098 0.000 1.160 211 A CA -0.333 51.617 52.037 -0.145 0.000 0.933 211 A CB 0.661 19.582 19.000 -0.132 0.000 1.387 211 A HN 0.664 nan 8.150 nan 0.000 0.487 212 Q N -0.642 119.112 119.800 -0.077 0.000 2.226 212 Q HA 0.103 4.443 4.340 -0.000 0.000 0.204 212 Q C 0.740 176.767 176.000 0.044 0.000 0.975 212 Q CA 1.398 57.178 55.803 -0.038 0.000 0.866 212 Q CB -0.066 28.628 28.738 -0.074 0.000 0.915 212 Q HN 0.926 nan 8.270 nan 0.000 0.440 213 G N -1.619 107.157 108.800 -0.039 0.000 2.576 213 G HA2 0.517 4.477 3.960 -0.000 0.000 0.290 213 G HA3 0.517 4.477 3.960 -0.000 0.000 0.290 213 G C -1.549 173.253 174.900 -0.164 0.000 1.442 213 G CA -0.402 44.634 45.100 -0.107 0.000 0.792 213 G HN 0.134 nan 8.290 nan 0.000 0.491 214 A N -0.751 121.937 122.820 -0.221 0.000 2.567 214 A HA 0.513 4.833 4.320 -0.000 0.000 0.240 214 A C 1.786 179.331 177.584 -0.066 0.000 1.053 214 A CA 1.869 53.820 52.037 -0.143 0.000 0.755 214 A CB -0.392 18.532 19.000 -0.127 0.000 0.978 214 A HN 2.857 nan 8.150 nan 0.000 0.507 215 G N 1.024 109.797 108.800 -0.046 0.000 2.304 215 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.252 215 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.252 215 G C 0.244 175.146 174.900 0.004 0.000 1.014 215 G CA 0.351 45.447 45.100 -0.005 0.000 0.619 215 G HN 0.769 nan 8.290 nan 0.000 0.525 216 L N 1.386 122.596 121.223 -0.021 0.000 2.476 216 L HA 0.429 4.769 4.340 -0.000 0.000 0.255 216 L C 1.099 177.954 176.870 -0.024 0.000 1.218 216 L CA -0.327 54.504 54.840 -0.015 0.000 0.819 216 L CB 0.445 42.488 42.059 -0.027 0.000 1.119 216 L HN 0.523 nan 8.230 nan 0.000 0.485 217 E N 0.557 120.754 120.200 -0.004 0.000 2.366 217 E HA 0.085 4.435 4.350 -0.000 0.000 0.266 217 E C -0.169 176.403 176.600 -0.047 0.000 1.015 217 E CA -0.413 55.984 56.400 -0.006 0.000 0.906 217 E CB 0.673 30.398 29.700 0.041 0.000 0.979 217 E HN 0.631 nan 8.360 nan 0.000 0.443 218 S N 4.543 120.154 115.700 -0.149 0.000 2.563 218 S HA -0.023 4.447 4.470 -0.000 0.000 0.284 218 S C -0.187 174.369 174.600 -0.073 0.000 1.331 218 S CA -0.322 57.705 58.200 -0.289 0.000 1.047 218 S CB 0.767 63.563 63.200 -0.673 0.000 0.859 218 S HN 0.697 nan 8.310 nan 0.000 0.514 219 H N 0.653 119.588 119.070 -0.225 0.000 2.974 219 H HA 0.344 4.900 4.556 -0.000 0.000 0.366 219 H C 1.126 176.506 175.328 0.087 0.000 1.155 219 H CA 0.024 56.078 56.048 0.009 0.000 1.186 219 H CB 1.460 31.198 29.762 -0.040 0.000 1.799 219 H HN 0.727 nan 8.280 nan 0.000 0.541 220 G N 2.048 110.837 108.800 -0.017 0.000 2.469 220 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 220 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 220 G C 1.449 176.500 174.900 0.251 0.000 1.136 220 G CA 0.946 46.175 45.100 0.214 0.000 0.759 220 G HN 0.662 nan 8.290 nan 0.000 0.562 221 G N 0.877 109.895 108.800 0.363 0.000 2.404 221 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 221 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 221 G C 2.231 177.085 174.900 -0.076 0.000 1.174 221 G CA 1.846 46.877 45.100 -0.115 0.000 0.780 221 G HN 0.660 nan 8.290 nan 0.000 0.537 222 S N 0.106 115.825 115.700 0.032 0.000 2.402 222 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 222 S C 2.228 176.816 174.600 -0.021 0.000 1.021 222 S CA 1.844 60.021 58.200 -0.038 0.000 0.974 222 S CB -0.654 62.509 63.200 -0.061 0.000 0.800 222 S HN 0.274 nan 8.310 nan 0.000 0.484 223 T N 2.128 116.678 114.554 -0.005 0.000 2.708 223 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 223 T C 1.287 176.001 174.700 0.024 0.000 1.037 223 T CA 1.461 63.539 62.100 -0.037 0.000 1.146 223 T CB -0.594 68.249 68.868 -0.041 0.000 0.865 223 T HN 0.493 nan 8.240 nan 0.000 0.435 224 F N 1.592 121.522 119.950 -0.034 0.000 2.069 224 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 224 F C 2.465 178.201 175.800 -0.107 0.000 1.113 224 F CA 0.901 58.871 58.000 -0.051 0.000 1.214 224 F CB -0.905 38.100 39.000 0.009 0.000 0.978 224 F HN 0.163 nan 8.300 nan 0.000 0.474 225 C N 1.068 120.271 119.300 -0.161 0.000 2.398 225 C HA -0.152 4.308 4.460 -0.000 0.000 0.276 225 C C 3.111 178.029 174.990 -0.121 0.000 1.222 225 C CA 1.359 60.228 59.018 -0.248 0.000 1.746 225 C CB -1.997 25.716 27.740 -0.045 0.000 2.039 225 C HN 0.764 nan 8.230 nan 0.000 0.470 226 G N 0.543 109.313 108.800 -0.049 0.000 2.433 226 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 226 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 226 G C 1.373 176.282 174.900 0.015 0.000 1.186 226 G CA 0.832 45.949 45.100 0.029 0.000 0.779 226 G HN 0.349 nan 8.290 nan 0.000 0.543 227 I N 2.107 122.654 120.570 -0.038 0.000 2.127 227 I HA -0.160 4.010 4.170 -0.000 0.000 0.241 227 I C 3.330 179.391 176.117 -0.093 0.000 1.075 227 I CA 1.268 62.554 61.300 -0.023 0.000 1.334 227 I CB -1.463 36.512 38.000 -0.042 0.000 1.040 227 I HN 0.265 nan 8.210 nan 0.000 0.405 228 A N 0.214 122.855 122.820 -0.298 0.000 1.940 228 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 228 A C 2.598 180.172 177.584 -0.016 0.000 1.176 228 A CA 2.297 54.168 52.037 -0.275 0.000 0.631 228 A CB -0.838 17.695 19.000 -0.777 0.000 0.814 228 A HN 0.447 nan 8.150 nan 0.000 0.446 229 S N -0.268 115.463 115.700 0.052 0.000 2.368 229 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 229 S C 1.831 176.477 174.600 0.076 0.000 1.030 229 S CA 1.439 59.714 58.200 0.125 0.000 0.999 229 S CB -0.443 62.847 63.200 0.149 0.000 0.844 229 S HN 0.525 nan 8.310 nan 0.000 0.459 230 L N 0.675 121.919 121.223 0.036 0.000 2.046 230 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 230 L C 2.611 179.477 176.870 -0.006 0.000 1.077 230 L CA 0.932 55.770 54.840 -0.003 0.000 0.747 230 L CB -0.785 41.277 42.059 0.004 0.000 0.896 230 L HN 0.422 nan 8.230 nan 0.000 0.432 231 C N -0.458 118.850 119.300 0.014 0.000 2.413 231 C HA -0.165 4.295 4.460 -0.000 0.000 0.276 231 C C 2.656 177.668 174.990 0.037 0.000 1.236 231 C CA 0.202 59.234 59.018 0.023 0.000 1.735 231 C CB -0.810 26.945 27.740 0.025 0.000 2.031 231 C HN 0.399 nan 8.230 nan 0.000 0.474 232 L N 0.386 121.635 121.223 0.042 0.000 2.127 232 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 232 L C 2.281 179.285 176.870 0.223 0.000 1.089 232 L CA 1.818 56.704 54.840 0.076 0.000 0.757 232 L CB -0.651 41.461 42.059 0.087 0.000 0.899 232 L HN 0.399 nan 8.230 nan 0.000 0.434 233 M N -1.626 117.951 119.600 -0.038 0.000 2.561 233 M HA 0.264 4.744 4.480 -0.000 0.000 0.238 233 M C 1.192 177.342 176.300 -0.250 0.000 1.131 233 M CA 0.586 55.610 55.300 -0.460 0.000 1.046 233 M CB -0.128 32.154 32.600 -0.530 0.000 1.532 233 M HN 0.264 nan 8.290 nan 0.000 0.497 234 G N 2.203 110.961 108.800 -0.070 0.000 2.338 234 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.296 234 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.296 234 G C 0.273 175.133 174.900 -0.068 0.000 1.040 234 G CA 0.139 45.220 45.100 -0.032 0.000 1.004 234 G HN 0.446 nan 8.290 nan 0.000 0.509 235 K N -0.460 119.894 120.400 -0.076 0.000 2.644 235 K HA 0.287 4.607 4.320 -0.000 0.000 0.198 235 K C 1.931 178.494 176.600 -0.062 0.000 1.113 235 K CA -0.482 55.755 56.287 -0.084 0.000 1.073 235 K CB 0.113 32.535 32.500 -0.129 0.000 0.811 235 K HN 0.413 nan 8.250 nan 0.000 0.508 236 L N 1.455 122.669 121.223 -0.016 0.000 1.956 236 L HA -0.225 4.115 4.340 -0.000 0.000 0.216 236 L C 1.809 178.708 176.870 0.047 0.000 1.073 236 L CA 1.879 56.741 54.840 0.036 0.000 0.762 236 L CB 0.051 42.149 42.059 0.066 0.000 0.889 236 L HN 0.263 nan 8.230 nan 0.000 0.433 237 E N -0.415 119.808 120.200 0.039 0.000 2.160 237 E HA -0.310 4.040 4.350 -0.000 0.000 0.195 237 E C 1.870 178.478 176.600 0.014 0.000 0.991 237 E CA 1.441 57.866 56.400 0.042 0.000 0.810 237 E CB -0.191 29.527 29.700 0.030 0.000 0.742 237 E HN 0.621 nan 8.360 nan 0.000 0.466 238 E N 0.780 120.966 120.200 -0.023 0.000 2.158 238 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 238 E C 2.009 178.556 176.600 -0.089 0.000 0.982 238 E CA 0.608 56.979 56.400 -0.048 0.000 0.823 238 E CB 0.380 30.043 29.700 -0.061 0.000 0.766 238 E HN 0.025 nan 8.360 nan 0.000 0.468 239 V N 0.290 120.111 119.914 -0.156 0.000 2.500 239 V HA 0.019 4.139 4.120 -0.000 0.000 0.243 239 V C 0.714 176.580 176.094 -0.381 0.000 1.039 239 V CA 0.921 63.022 62.300 -0.332 0.000 1.053 239 V CB -0.135 31.365 31.823 -0.538 0.000 0.695 239 V HN 0.102 nan 8.190 nan 0.000 0.463 240 F N 0.720 120.661 119.950 -0.015 0.000 2.436 240 F HA 0.470 4.997 4.527 -0.000 0.000 0.340 240 F C 0.930 176.726 175.800 -0.007 0.000 1.113 240 F CA -0.740 57.252 58.000 -0.013 0.000 1.022 240 F CB 1.519 40.510 39.000 -0.015 0.000 1.128 240 F HN 0.004 nan 8.300 nan 0.000 0.466 241 S N 1.291 117.116 115.700 0.208 0.000 2.596 241 S HA 0.025 4.494 4.470 -0.000 0.000 0.260 241 S C 1.114 175.771 174.600 0.096 0.000 1.336 241 S CA -0.422 57.844 58.200 0.111 0.000 0.993 241 S CB 1.112 64.360 63.200 0.080 0.000 0.923 241 S HN 0.874 nan 8.310 nan 0.000 0.567 242 E N 0.445 120.682 120.200 0.062 0.000 2.110 242 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 242 E C 2.075 178.696 176.600 0.034 0.000 0.988 242 E CA 1.220 57.648 56.400 0.047 0.000 0.804 242 E CB -0.143 29.579 29.700 0.036 0.000 0.745 242 E HN 0.576 nan 8.360 nan 0.000 0.458 243 K N 0.542 120.961 120.400 0.031 0.000 2.026 243 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 243 K C 1.852 178.455 176.600 0.005 0.000 1.048 243 K CA 1.782 58.080 56.287 0.018 0.000 0.929 243 K CB -0.317 32.195 32.500 0.020 0.000 0.713 243 K HN 0.362 nan 8.250 nan 0.000 0.439 244 E N 0.099 120.307 120.200 0.014 0.000 2.051 244 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 244 E C 2.200 178.731 176.600 -0.116 0.000 0.991 244 E CA 1.715 58.090 56.400 -0.041 0.000 0.799 244 E CB -0.213 29.510 29.700 0.038 0.000 0.748 244 E HN 0.318 nan 8.360 nan 0.000 0.449 245 L N 1.291 122.484 121.223 -0.049 0.000 2.131 245 L HA -0.200 4.139 4.340 -0.000 0.000 0.210 245 L C 2.036 178.888 176.870 -0.031 0.000 1.092 245 L CA 0.614 55.422 54.840 -0.053 0.000 0.759 245 L CB -0.371 41.707 42.059 0.032 0.000 0.903 245 L HN 0.179 nan 8.230 nan 0.000 0.435 246 N N 0.159 118.853 118.700 -0.011 0.000 2.216 246 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 246 N C 1.914 177.425 175.510 0.001 0.000 1.017 246 N CA 1.051 54.102 53.050 0.003 0.000 0.861 246 N CB -0.110 38.380 38.487 0.006 0.000 0.986 246 N HN 0.364 nan 8.380 nan 0.000 0.428 247 R N 0.567 121.055 120.500 -0.020 0.000 2.075 247 R HA 0.102 4.442 4.340 -0.000 0.000 0.232 247 R C 2.263 178.565 176.300 0.003 0.000 1.126 247 R CA 0.714 56.807 56.100 -0.011 0.000 0.963 247 R CB -0.221 30.057 30.300 -0.036 0.000 0.858 247 R HN 0.216 nan 8.270 nan 0.000 0.435 248 I N 1.100 121.629 120.570 -0.069 0.000 2.252 248 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 248 I C 2.108 178.270 176.117 0.076 0.000 1.102 248 I CA 1.410 62.673 61.300 -0.063 0.000 1.385 248 I CB -0.213 37.650 38.000 -0.228 0.000 1.064 248 I HN 0.130 nan 8.210 nan 0.000 0.414 249 K N 0.412 120.843 120.400 0.053 0.000 2.057 249 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 249 K C 2.253 178.917 176.600 0.108 0.000 1.049 249 K CA 1.377 57.719 56.287 0.092 0.000 0.931 249 K CB -0.231 32.314 32.500 0.075 0.000 0.714 249 K HN 0.062 nan 8.250 nan 0.000 0.440 250 R N 0.582 121.133 120.500 0.085 0.000 2.091 250 R HA -0.188 4.152 4.340 -0.000 0.000 0.238 250 R C 1.845 178.196 176.300 0.086 0.000 1.136 250 R CA 1.641 57.781 56.100 0.066 0.000 0.959 250 R CB -0.765 29.565 30.300 0.050 0.000 0.856 250 R HN 0.387 nan 8.270 nan 0.000 0.437 251 W N -0.181 121.101 121.300 -0.030 0.000 2.358 251 W HA -0.210 4.450 4.660 -0.000 0.000 0.303 251 W C 2.000 178.522 176.519 0.005 0.000 1.208 251 W CA 1.701 59.027 57.345 -0.032 0.000 1.274 251 W CB -0.532 28.885 29.460 -0.072 0.000 1.138 251 W HN 0.155 nan 8.180 nan 0.000 0.515 252 C N -0.272 119.195 119.300 0.280 0.000 2.442 252 C HA -0.207 4.253 4.460 -0.000 0.000 0.279 252 C C 2.594 177.620 174.990 0.060 0.000 1.237 252 C CA 1.053 60.186 59.018 0.191 0.000 1.722 252 C CB -1.614 26.285 27.740 0.265 0.000 2.056 252 C HN 0.427 nan 8.230 nan 0.000 0.469 253 I N 0.713 121.335 120.570 0.086 0.000 2.502 253 I HA -0.187 3.983 4.170 -0.000 0.000 0.258 253 I C 2.086 178.175 176.117 -0.048 0.000 1.172 253 I CA 1.596 62.939 61.300 0.071 0.000 1.430 253 I CB -0.188 37.854 38.000 0.069 0.000 1.086 253 I HN 0.253 nan 8.210 nan 0.000 0.440 254 M N -0.577 118.942 119.600 -0.135 0.000 2.619 254 M HA 0.019 4.499 4.480 -0.000 0.000 0.251 254 M C 1.653 177.781 176.300 -0.286 0.000 1.106 254 M CA 0.734 55.907 55.300 -0.211 0.000 1.086 254 M CB -0.825 31.633 32.600 -0.238 0.000 1.465 254 M HN 0.153 nan 8.290 nan 0.000 0.506 255 R N 0.169 120.502 120.500 -0.278 0.000 2.236 255 R HA 0.085 4.425 4.340 -0.000 0.000 0.208 255 R C 0.829 176.797 176.300 -0.553 0.000 1.036 255 R CA 0.192 56.114 56.100 -0.296 0.000 1.001 255 R CB -0.420 29.848 30.300 -0.053 0.000 0.896 255 R HN 0.519 nan 8.270 nan 0.000 0.464 256 Q N 1.138 120.590 119.800 -0.579 0.000 2.293 256 Q HA 0.008 4.348 4.340 -0.000 0.000 0.263 256 Q C 0.234 175.862 176.000 -0.620 0.000 1.002 256 Q CA 0.072 55.311 55.803 -0.940 0.000 0.910 256 Q CB 0.903 29.078 28.738 -0.937 0.000 1.185 256 Q HN 0.061 nan 8.270 nan 0.000 0.401 257 Q N 2.227 121.665 119.800 -0.603 0.000 2.431 257 Q HA 0.075 4.415 4.340 -0.000 0.000 0.244 257 Q C 0.289 176.107 176.000 -0.304 0.000 0.880 257 Q CA 1.230 56.785 55.803 -0.413 0.000 0.954 257 Q CB 0.659 29.150 28.738 -0.411 0.000 1.105 257 Q HN 0.829 nan 8.270 nan 0.000 0.558 258 N N -1.278 117.219 118.700 -0.339 0.000 2.532 258 N HA 0.001 4.741 4.740 -0.000 0.000 0.324 258 N C 0.773 176.153 175.510 -0.217 0.000 0.609 258 N CA 0.418 53.351 53.050 -0.195 0.000 1.102 258 N CB -0.321 38.107 38.487 -0.098 0.000 2.059 258 N HN 0.082 nan 8.380 nan 0.000 1.570 259 G N -0.999 107.597 108.800 -0.339 0.000 2.641 259 G HA2 0.571 4.531 3.960 -0.000 0.000 0.239 259 G HA3 0.571 4.531 3.960 -0.000 0.000 0.239 259 G C -1.445 173.262 174.900 -0.321 0.000 1.402 259 G CA -0.281 44.662 45.100 -0.262 0.000 1.046 259 G HN 0.138 nan 8.290 nan 0.000 0.565 260 Y N -0.596 119.617 120.300 -0.145 0.000 2.462 260 Y HA 0.433 4.983 4.550 -0.000 0.000 0.346 260 Y C 0.584 176.485 175.900 0.001 0.000 0.976 260 Y CA -0.867 57.181 58.100 -0.088 0.000 1.044 260 Y CB 1.773 40.267 38.460 0.056 0.000 1.230 260 Y HN 0.717 nan 8.280 nan 0.000 0.455 261 H N -1.366 117.683 119.070 -0.035 0.000 2.595 261 H HA 0.631 5.187 4.556 -0.000 0.000 0.346 261 H C 0.398 175.402 175.328 -0.539 0.000 1.181 261 H CA -0.921 55.003 56.048 -0.207 0.000 1.242 261 H CB 2.035 31.683 29.762 -0.190 0.000 1.652 261 H HN 0.823 nan 8.280 nan 0.000 0.548 262 G N 0.209 108.477 108.800 -0.886 0.000 2.838 262 G HA2 0.140 4.100 3.960 -0.000 0.000 0.210 262 G HA3 0.140 4.100 3.960 -0.000 0.000 0.210 262 G C 0.372 174.839 174.900 -0.721 0.000 1.153 262 G CA -0.234 44.129 45.100 -1.230 0.000 0.778 262 G HN 0.548 nan 8.290 nan 0.000 0.539 263 R N -0.748 119.336 120.500 -0.693 0.000 2.629 263 R HA 0.305 4.645 4.340 -0.000 0.000 0.266 263 R C -3.125 172.652 176.300 -0.873 0.000 1.051 263 R CA -1.759 54.040 56.100 -0.502 0.000 0.895 263 R CB 1.982 32.141 30.300 -0.234 0.000 1.246 263 R HN -0.144 nan 8.270 nan 0.000 0.459 264 P HA -0.054 nan 4.420 nan 0.000 0.265 264 P C -0.622 176.507 177.300 -0.285 0.000 1.187 264 P CA 0.374 63.247 63.100 -0.378 0.000 0.766 264 P CB 0.340 31.957 31.700 -0.139 0.000 0.820 265 N N -0.681 117.935 118.700 -0.140 0.000 2.714 265 N HA -0.177 4.563 4.740 -0.000 0.000 0.250 265 N C -0.392 175.068 175.510 -0.083 0.000 1.117 265 N CA 1.300 54.311 53.050 -0.064 0.000 0.719 265 N CB -0.891 37.571 38.487 -0.043 0.000 1.081 265 N HN 0.482 nan 8.380 nan 0.000 0.557 266 K N 0.484 120.790 120.400 -0.156 0.000 2.316 266 K HA 0.454 4.774 4.320 -0.000 0.000 0.251 266 K C -2.227 174.407 176.600 0.058 0.000 0.934 266 K CA -1.542 54.693 56.287 -0.087 0.000 0.802 266 K CB 2.223 34.607 32.500 -0.193 0.000 1.171 266 K HN -0.091 nan 8.250 nan 0.000 0.426 267 P HA -0.019 nan 4.420 nan 0.000 0.269 267 P C 0.261 177.670 177.300 0.182 0.000 1.209 267 P CA -0.358 62.785 63.100 0.072 0.000 0.776 267 P CB 0.477 32.164 31.700 -0.021 0.000 0.876 268 V N -0.637 119.324 119.914 0.078 0.000 3.096 268 V HA 0.340 4.460 4.120 -0.000 0.000 0.306 268 V C 0.148 176.460 176.094 0.363 0.000 1.088 268 V CA 0.025 62.361 62.300 0.060 0.000 1.129 268 V CB 0.499 32.098 31.823 -0.373 0.000 1.014 268 V HN 0.647 nan 8.190 nan 0.000 0.486 269 D N 1.551 122.216 120.400 0.441 0.000 2.936 269 D HA 0.286 4.926 4.640 -0.000 0.000 0.238 269 D C 0.811 177.438 176.300 0.545 0.000 1.248 269 D CA -0.099 54.255 54.000 0.590 0.000 0.903 269 D CB 2.393 43.594 40.800 0.669 0.000 1.544 269 D HN 0.654 nan 8.370 nan 0.000 0.543 270 T N 1.924 116.831 114.554 0.588 0.000 2.649 270 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 270 T C 2.023 176.831 174.700 0.181 0.000 1.036 270 T CA 2.327 64.695 62.100 0.447 0.000 1.157 270 T CB -0.607 68.461 68.868 0.333 0.000 0.861 270 T HN 0.782 nan 8.240 nan 0.000 0.445 271 C N 0.442 119.788 119.300 0.076 0.000 2.409 271 C HA -0.063 4.397 4.460 -0.000 0.000 0.284 271 C C 2.192 176.874 174.990 -0.514 0.000 1.354 271 C CA -0.137 58.660 59.018 -0.368 0.000 1.787 271 C CB -2.128 25.238 27.740 -0.623 0.000 1.900 271 C HN 0.513 nan 8.230 nan 0.000 0.520 272 Y N 1.848 122.210 120.300 0.103 0.000 2.571 272 Y HA 0.030 4.580 4.550 -0.000 0.000 0.294 272 Y C 2.784 178.619 175.900 -0.108 0.000 1.141 272 Y CA 1.329 59.504 58.100 0.126 0.000 1.308 272 Y CB -0.545 38.047 38.460 0.220 0.000 1.002 272 Y HN 0.347 nan 8.280 nan 0.000 0.551 273 S N -0.477 115.197 115.700 -0.042 0.000 2.474 273 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 273 S C 1.569 175.943 174.600 -0.377 0.000 0.997 273 S CA 0.938 59.005 58.200 -0.221 0.000 0.949 273 S CB -0.328 62.857 63.200 -0.025 0.000 0.766 273 S HN 0.545 nan 8.310 nan 0.000 0.517 274 F N 0.114 119.757 119.950 -0.511 0.000 2.390 274 F HA 0.226 4.753 4.527 -0.000 0.000 0.281 274 F C 1.571 177.035 175.800 -0.560 0.000 1.016 274 F CA -0.061 57.572 58.000 -0.612 0.000 1.286 274 F CB -0.756 37.799 39.000 -0.742 0.000 1.134 274 F HN 0.146 nan 8.300 nan 0.000 0.597 275 W N 0.600 121.463 121.300 -0.728 0.000 2.290 275 W HA -0.269 4.391 4.660 -0.000 0.000 0.323 275 W C 2.327 178.612 176.519 -0.391 0.000 1.260 275 W CA 1.645 58.562 57.345 -0.714 0.000 1.266 275 W CB -0.914 28.318 29.460 -0.381 0.000 1.149 275 W HN -0.124 nan 8.180 nan 0.000 0.482 276 V N 0.128 120.042 119.914 0.001 0.000 2.379 276 V HA -0.085 4.035 4.120 -0.000 0.000 0.243 276 V C 2.393 178.346 176.094 -0.235 0.000 1.035 276 V CA 1.921 64.210 62.300 -0.018 0.000 1.035 276 V CB -1.579 30.270 31.823 0.044 0.000 0.673 276 V HN 0.378 nan 8.190 nan 0.000 0.457 277 G N 0.152 108.623 108.800 -0.549 0.000 2.469 277 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 277 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 277 G C 1.746 176.268 174.900 -0.629 0.000 1.150 277 G CA 1.233 45.950 45.100 -0.638 0.000 0.763 277 G HN 0.604 nan 8.290 nan 0.000 0.561 278 A N 0.009 122.433 122.820 -0.660 0.000 1.972 278 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 278 A C 2.528 180.023 177.584 -0.147 0.000 1.169 278 A CA 2.391 54.130 52.037 -0.496 0.000 0.635 278 A CB -0.744 17.724 19.000 -0.887 0.000 0.810 278 A HN 0.317 nan 8.150 nan 0.000 0.446 279 T N 0.390 114.920 114.554 -0.040 0.000 2.777 279 T HA -0.036 4.313 4.350 -0.000 0.000 0.266 279 T C 1.803 176.533 174.700 0.051 0.000 1.040 279 T CA 1.317 63.450 62.100 0.054 0.000 1.141 279 T CB -0.353 68.590 68.868 0.125 0.000 0.868 279 T HN 0.362 nan 8.240 nan 0.000 0.444 280 L N 0.577 121.841 121.223 0.068 0.000 2.079 280 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 280 L C 2.651 179.617 176.870 0.160 0.000 1.081 280 L CA 1.093 56.033 54.840 0.168 0.000 0.752 280 L CB -0.391 41.862 42.059 0.323 0.000 0.896 280 L HN 0.139 nan 8.230 nan 0.000 0.433 281 K N 0.809 121.242 120.400 0.054 0.000 2.025 281 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 281 K C 1.953 178.576 176.600 0.039 0.000 1.049 281 K CA 1.529 57.840 56.287 0.040 0.000 0.933 281 K CB -0.458 31.966 32.500 -0.127 0.000 0.714 281 K HN 0.150 nan 8.250 nan 0.000 0.438 282 L N 0.287 121.520 121.223 0.018 0.000 2.187 282 L HA -0.116 4.224 4.340 -0.000 0.000 0.213 282 L C 1.722 178.620 176.870 0.046 0.000 1.100 282 L CA 0.849 55.704 54.840 0.025 0.000 0.765 282 L CB -0.272 41.794 42.059 0.012 0.000 0.904 282 L HN 0.151 nan 8.230 nan 0.000 0.437 283 L N -0.501 120.761 121.223 0.066 0.000 2.629 283 L HA 0.035 4.375 4.340 -0.000 0.000 0.230 283 L C 0.608 177.537 176.870 0.098 0.000 1.151 283 L CA 0.026 54.914 54.840 0.081 0.000 0.924 283 L CB -0.255 41.857 42.059 0.089 0.000 1.137 283 L HN 0.194 nan 8.230 nan 0.000 0.457 284 K N 0.669 121.124 120.400 0.091 0.000 3.016 284 K HA -0.204 4.116 4.320 -0.000 0.000 0.262 284 K C 0.669 177.331 176.600 0.105 0.000 1.043 284 K CA 1.038 57.376 56.287 0.086 0.000 0.761 284 K CB -1.442 31.101 32.500 0.072 0.000 1.230 284 K HN 0.628 nan 8.250 nan 0.000 0.485 285 I N -4.649 116.012 120.570 0.150 0.000 4.160 285 I HA 0.163 4.333 4.170 -0.000 0.000 0.325 285 I C 1.234 177.450 176.117 0.165 0.000 1.455 285 I CA -0.654 60.765 61.300 0.198 0.000 1.142 285 I CB 0.080 38.281 38.000 0.336 0.000 1.262 285 I HN -0.012 nan 8.210 nan 0.000 0.483 286 F N 3.503 123.480 119.950 0.044 0.000 2.269 286 F HA -0.193 4.334 4.527 -0.000 0.000 0.301 286 F C 2.535 178.426 175.800 0.151 0.000 1.082 286 F CA 2.404 60.462 58.000 0.098 0.000 1.360 286 F CB -0.097 38.935 39.000 0.053 0.000 1.041 286 F HN 0.379 nan 8.300 nan 0.000 0.512 287 Q N -1.246 118.483 119.800 -0.119 0.000 2.234 287 Q HA -0.257 4.082 4.340 -0.000 0.000 0.206 287 Q C 1.257 176.971 176.000 -0.477 0.000 0.980 287 Q CA 2.048 57.642 55.803 -0.349 0.000 0.869 287 Q CB -1.130 27.305 28.738 -0.505 0.000 0.912 287 Q HN 0.611 nan 8.270 nan 0.000 0.436 288 Y N 2.208 122.448 120.300 -0.100 0.000 2.466 288 Y HA 0.111 4.661 4.550 -0.000 0.000 0.272 288 Y C 1.159 176.991 175.900 -0.113 0.000 1.169 288 Y CA 0.011 58.047 58.100 -0.108 0.000 1.285 288 Y CB 0.369 38.797 38.460 -0.052 0.000 1.078 288 Y HN 0.164 nan 8.280 nan 0.000 0.523 289 T N -1.580 112.950 114.554 -0.039 0.000 2.816 289 T HA 0.041 4.391 4.350 -0.000 0.000 0.282 289 T C 0.113 174.815 174.700 0.004 0.000 0.993 289 T CA -0.978 61.111 62.100 -0.019 0.000 0.994 289 T CB 1.100 69.933 68.868 -0.059 0.000 1.025 289 T HN 0.130 nan 8.240 nan 0.000 0.529 290 N N 0.798 119.518 118.700 0.034 0.000 2.406 290 N HA 0.123 4.863 4.740 -0.000 0.000 0.251 290 N C 0.326 175.963 175.510 0.212 0.000 1.069 290 N CA -0.479 52.605 53.050 0.057 0.000 0.947 290 N CB -0.137 38.350 38.487 -0.000 0.000 1.111 290 N HN 0.727 nan 8.380 nan 0.000 0.497 291 F N 1.598 121.493 119.950 -0.090 0.000 2.113 291 F HA -0.162 4.365 4.527 -0.000 0.000 0.297 291 F C 2.205 178.011 175.800 0.011 0.000 1.103 291 F CA 0.574 58.548 58.000 -0.044 0.000 1.248 291 F CB 0.214 39.184 39.000 -0.050 0.000 0.999 291 F HN 0.493 nan 8.300 nan 0.000 0.475 292 E N 1.352 121.677 120.200 0.208 0.000 2.049 292 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 292 E C 1.852 178.513 176.600 0.102 0.000 1.007 292 E CA 1.765 58.240 56.400 0.126 0.000 0.809 292 E CB -0.206 29.543 29.700 0.083 0.000 0.749 292 E HN 0.185 nan 8.360 nan 0.000 0.450 293 K N -0.122 120.327 120.400 0.083 0.000 2.097 293 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 293 K C 2.091 178.757 176.600 0.110 0.000 1.049 293 K CA 1.252 57.581 56.287 0.070 0.000 0.933 293 K CB -0.236 32.274 32.500 0.017 0.000 0.717 293 K HN 0.116 nan 8.250 nan 0.000 0.442 294 N N 1.327 120.099 118.700 0.120 0.000 2.080 294 N HA -0.165 4.575 4.740 -0.000 0.000 0.189 294 N C 1.707 177.323 175.510 0.175 0.000 1.036 294 N CA 1.315 54.474 53.050 0.183 0.000 0.846 294 N CB -0.008 38.629 38.487 0.249 0.000 1.015 294 N HN 0.030 nan 8.380 nan 0.000 0.423 295 R N 0.461 121.026 120.500 0.107 0.000 2.091 295 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 295 R C 2.030 178.384 176.300 0.090 0.000 1.136 295 R CA 1.683 57.820 56.100 0.062 0.000 0.959 295 R CB -0.619 29.708 30.300 0.044 0.000 0.856 295 R HN 0.486 nan 8.270 nan 0.000 0.437 296 N N -0.857 117.908 118.700 0.109 0.000 2.104 296 N HA -0.265 4.475 4.740 -0.000 0.000 0.190 296 N C 1.915 177.494 175.510 0.114 0.000 1.024 296 N CA 1.387 54.500 53.050 0.105 0.000 0.853 296 N CB -0.227 38.320 38.487 0.100 0.000 1.008 296 N HN 0.272 nan 8.380 nan 0.000 0.424 297 Y N 1.551 121.895 120.300 0.073 0.000 2.114 297 Y HA -0.111 4.439 4.550 -0.000 0.000 0.284 297 Y C 2.067 178.038 175.900 0.118 0.000 1.143 297 Y CA 1.559 59.714 58.100 0.092 0.000 1.135 297 Y CB -0.407 38.105 38.460 0.087 0.000 0.980 297 Y HN 0.096 nan 8.280 nan 0.000 0.499 298 I N -0.002 120.610 120.570 0.070 0.000 2.145 298 I HA -0.391 3.779 4.170 -0.000 0.000 0.244 298 I C 2.370 178.511 176.117 0.039 0.000 1.075 298 I CA 1.700 62.984 61.300 -0.027 0.000 1.332 298 I CB -0.621 37.330 38.000 -0.082 0.000 1.033 298 I HN 0.305 nan 8.210 nan 0.000 0.410 299 L N 0.490 121.774 121.223 0.101 0.000 2.093 299 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 299 L C 2.762 179.694 176.870 0.103 0.000 1.085 299 L CA 1.547 56.517 54.840 0.217 0.000 0.755 299 L CB -0.674 41.489 42.059 0.173 0.000 0.904 299 L HN 0.388 nan 8.230 nan 0.000 0.435 300 S N -1.225 114.459 115.700 -0.027 0.000 2.493 300 S HA -0.148 4.322 4.470 -0.000 0.000 0.243 300 S C 1.648 176.203 174.600 -0.075 0.000 0.991 300 S CA 1.343 59.503 58.200 -0.066 0.000 0.957 300 S CB -0.759 62.374 63.200 -0.112 0.000 0.756 300 S HN 0.589 nan 8.310 nan 0.000 0.521 301 T N -2.028 112.489 114.554 -0.062 0.000 3.092 301 T HA 0.263 4.613 4.350 -0.000 0.000 0.258 301 T C 0.276 175.034 174.700 0.096 0.000 1.031 301 T CA -0.548 61.563 62.100 0.018 0.000 0.925 301 T CB -0.169 68.701 68.868 0.004 0.000 1.036 301 T HN 0.489 nan 8.240 nan 0.000 0.544 302 Q N 1.655 121.481 119.800 0.044 0.000 2.288 302 Q HA 0.120 4.460 4.340 -0.000 0.000 0.254 302 Q C -0.881 174.994 176.000 -0.208 0.000 0.932 302 Q CA -0.383 55.237 55.803 -0.305 0.000 0.902 302 Q CB 0.645 29.238 28.738 -0.242 0.000 1.203 302 Q HN 0.282 nan 8.270 nan 0.000 0.415 303 D N 3.952 124.192 120.400 -0.266 0.000 2.428 303 D HA 0.090 4.730 4.640 -0.000 0.000 0.221 303 D C 0.377 176.571 176.300 -0.176 0.000 1.123 303 D CA -0.069 53.844 54.000 -0.144 0.000 0.869 303 D CB 0.587 41.337 40.800 -0.083 0.000 1.032 303 D HN 0.612 nan 8.370 nan 0.000 0.506 304 R N 2.455 122.873 120.500 -0.138 0.000 2.241 304 R HA -0.071 4.269 4.340 -0.000 0.000 0.224 304 R C 1.611 177.830 176.300 -0.134 0.000 1.101 304 R CA 0.261 56.272 56.100 -0.149 0.000 0.995 304 R CB 0.358 30.600 30.300 -0.097 0.000 0.870 304 R HN 0.458 nan 8.270 nan 0.000 0.463 305 L N 0.347 121.511 121.223 -0.098 0.000 2.187 305 L HA -0.010 4.330 4.340 -0.000 0.000 0.197 305 L C 2.102 178.925 176.870 -0.078 0.000 1.090 305 L CA 1.467 56.260 54.840 -0.078 0.000 0.781 305 L CB -0.510 41.518 42.059 -0.051 0.000 0.956 305 L HN 0.090 nan 8.230 nan 0.000 0.463 306 V N -1.141 118.745 119.914 -0.048 0.000 3.354 306 V HA 0.443 4.562 4.120 -0.000 0.000 0.258 306 V C 0.873 177.017 176.094 0.084 0.000 1.159 306 V CA 0.710 63.013 62.300 0.004 0.000 1.125 306 V CB -0.199 31.645 31.823 0.034 0.000 0.774 306 V HN 0.657 nan 8.190 nan 0.000 0.464 307 G N -0.834 107.936 108.800 -0.050 0.000 2.655 307 G HA2 0.404 4.364 3.960 -0.000 0.000 0.680 307 G HA3 0.404 4.364 3.960 -0.000 0.000 0.680 307 G C 0.571 175.257 174.900 -0.357 0.000 1.302 307 G CA -0.291 44.694 45.100 -0.193 0.000 0.872 307 G HN 2.390 nan 8.290 nan 0.000 0.540 308 G N -1.971 106.480 108.800 -0.582 0.000 2.796 308 G HA2 0.341 4.301 3.960 -0.000 0.000 0.226 308 G HA3 0.341 4.301 3.960 -0.000 0.000 0.226 308 G C -0.328 174.077 174.900 -0.824 0.000 1.381 308 G CA 0.420 44.811 45.100 -1.182 0.000 0.867 308 G HN 1.828 nan 8.290 nan 0.000 0.552 309 F N -0.183 119.546 119.950 -0.369 0.000 2.611 309 F HA 0.833 5.360 4.527 -0.000 0.000 0.324 309 F C 0.808 176.581 175.800 -0.045 0.000 1.061 309 F CA -0.019 57.897 58.000 -0.141 0.000 0.954 309 F CB 2.038 40.967 39.000 -0.118 0.000 1.301 309 F HN 1.001 nan 8.300 nan 0.000 0.482 310 A N 0.790 123.704 122.820 0.157 0.000 2.346 310 A HA 0.545 4.865 4.320 -0.000 0.000 0.313 310 A C 0.745 178.245 177.584 -0.140 0.000 1.140 310 A CA -0.629 51.401 52.037 -0.012 0.000 0.826 310 A CB 1.387 20.392 19.000 0.009 0.000 1.332 310 A HN 0.889 nan 8.150 nan 0.000 0.457 311 K N -0.746 119.291 120.400 -0.606 0.000 2.097 311 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 311 K C -0.370 176.206 176.600 -0.040 0.000 1.050 311 K CA 0.732 56.702 56.287 -0.527 0.000 0.938 311 K CB -0.032 31.885 32.500 -0.972 0.000 0.718 311 K HN 0.581 nan 8.250 nan 0.000 0.442 312 W N 1.787 123.128 121.300 0.068 0.000 2.799 312 W HA 0.410 5.070 4.660 -0.000 0.000 0.349 312 W C -2.569 173.972 176.519 0.036 0.000 1.100 312 W CA -3.178 54.246 57.345 0.132 0.000 1.174 312 W CB 0.227 29.762 29.460 0.124 0.000 1.427 312 W HN -0.163 nan 8.180 nan 0.000 0.547 313 P HA 0.135 nan 4.420 nan 0.000 0.272 313 P C 0.076 177.459 177.300 0.138 0.000 1.223 313 P CA 0.883 64.048 63.100 0.108 0.000 0.784 313 P CB 0.275 32.007 31.700 0.053 0.000 0.923 314 D N -1.523 118.935 120.400 0.096 0.000 2.746 314 D HA -0.078 4.562 4.640 -0.000 0.000 0.241 314 D C -0.050 176.320 176.300 0.115 0.000 1.140 314 D CA 1.125 55.182 54.000 0.095 0.000 0.707 314 D CB -1.991 38.854 40.800 0.076 0.000 1.034 314 D HN 0.598 nan 8.370 nan 0.000 0.423 315 S N -1.448 114.325 115.700 0.122 0.000 2.570 315 S HA 0.586 5.056 4.470 -0.000 0.000 0.270 315 S C -0.671 174.017 174.600 0.147 0.000 1.149 315 S CA -0.447 57.802 58.200 0.081 0.000 0.837 315 S CB 1.248 64.520 63.200 0.120 0.000 1.124 315 S HN 0.600 nan 8.310 nan 0.000 0.465 316 H N 2.725 121.829 119.070 0.057 0.000 2.764 316 H HA 0.293 4.849 4.556 -0.000 0.000 0.341 316 H C -1.884 173.490 175.328 0.078 0.000 1.072 316 H CA -1.508 54.583 56.048 0.072 0.000 1.444 316 H CB 0.565 30.380 29.762 0.088 0.000 1.458 316 H HN 0.436 nan 8.280 nan 0.000 0.572 317 P HA 0.052 nan 4.420 nan 0.000 0.274 317 P C -0.913 176.591 177.300 0.340 0.000 1.256 317 P CA -0.257 62.962 63.100 0.199 0.000 0.795 317 P CB 1.210 32.978 31.700 0.113 0.000 1.038 318 D N -2.783 117.835 120.400 0.363 0.000 2.653 318 D HA 0.412 5.052 4.640 -0.000 0.000 0.258 318 D C 0.670 177.253 176.300 0.472 0.000 1.252 318 D CA -0.885 53.408 54.000 0.489 0.000 0.777 318 D CB 0.187 41.243 40.800 0.428 0.000 1.339 318 D HN 0.170 nan 8.370 nan 0.000 0.422 319 A N 0.344 123.486 122.820 0.536 0.000 1.917 319 A HA -0.147 4.172 4.320 -0.000 0.000 0.219 319 A C 1.988 179.762 177.584 0.317 0.000 1.182 319 A CA 1.768 54.138 52.037 0.556 0.000 0.633 319 A CB -0.946 18.399 19.000 0.576 0.000 0.819 319 A HN 0.637 nan 8.150 nan 0.000 0.448 320 L N -1.534 119.821 121.223 0.220 0.000 2.005 320 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 320 L C 2.468 179.188 176.870 -0.250 0.000 1.072 320 L CA 2.236 56.884 54.840 -0.320 0.000 0.744 320 L CB -0.398 41.680 42.059 0.031 0.000 0.895 320 L HN 0.534 nan 8.230 nan 0.000 0.433 321 H N -0.561 118.535 119.070 0.045 0.000 2.495 321 H HA 0.029 4.585 4.556 -0.000 0.000 0.287 321 H C 2.098 177.424 175.328 -0.004 0.000 1.033 321 H CA 0.991 57.059 56.048 0.032 0.000 1.307 321 H CB -0.141 29.662 29.762 0.069 0.000 1.401 321 H HN 0.524 nan 8.280 nan 0.000 0.555 322 A N 0.293 123.170 122.820 0.094 0.000 1.855 322 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 322 A C 2.068 179.692 177.584 0.067 0.000 1.191 322 A CA 1.451 53.515 52.037 0.045 0.000 0.613 322 A CB -0.924 17.855 19.000 -0.368 0.000 0.829 322 A HN 0.496 nan 8.150 nan 0.000 0.442 323 Y N -0.405 119.839 120.300 -0.092 0.000 2.114 323 Y HA -0.192 4.358 4.550 -0.000 0.000 0.284 323 Y C 1.994 177.533 175.900 -0.601 0.000 1.143 323 Y CA 1.722 59.620 58.100 -0.336 0.000 1.135 323 Y CB -0.738 37.274 38.460 -0.747 0.000 0.980 323 Y HN 0.282 nan 8.280 nan 0.000 0.499 324 F N -0.161 119.357 119.950 -0.720 0.000 2.234 324 F HA -0.065 4.461 4.527 -0.000 0.000 0.299 324 F C 2.584 177.967 175.800 -0.695 0.000 1.087 324 F CA 0.889 58.343 58.000 -0.910 0.000 1.340 324 F CB -0.728 37.749 39.000 -0.871 0.000 1.031 324 F HN 0.172 nan 8.300 nan 0.000 0.500 325 G N 0.284 108.816 108.800 -0.446 0.000 2.422 325 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 325 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 325 G C 1.683 176.094 174.900 -0.814 0.000 1.146 325 G CA 0.743 45.428 45.100 -0.692 0.000 0.769 325 G HN 0.331 nan 8.290 nan 0.000 0.547 326 I N 0.272 120.432 120.570 -0.683 0.000 2.202 326 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 326 I C 2.723 178.539 176.117 -0.503 0.000 1.091 326 I CA 0.578 61.572 61.300 -0.509 0.000 1.368 326 I CB -0.188 37.702 38.000 -0.183 0.000 1.058 326 I HN 0.174 nan 8.210 nan 0.000 0.410 327 C N 0.868 119.787 119.300 -0.636 0.000 2.411 327 C HA -0.113 4.347 4.460 -0.000 0.000 0.279 327 C C 2.892 177.683 174.990 -0.332 0.000 1.288 327 C CA 0.985 59.666 59.018 -0.562 0.000 1.764 327 C CB -1.799 25.378 27.740 -0.939 0.000 1.974 327 C HN 0.683 nan 8.230 nan 0.000 0.498 328 G N 0.220 108.812 108.800 -0.346 0.000 2.404 328 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.215 328 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.215 328 G C 1.401 176.121 174.900 -0.300 0.000 1.174 328 G CA 0.554 45.484 45.100 -0.284 0.000 0.780 328 G HN 0.346 nan 8.290 nan 0.000 0.537 329 L N 1.307 122.313 121.223 -0.362 0.000 2.046 329 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 329 L C 3.097 179.791 176.870 -0.293 0.000 1.077 329 L CA 1.923 56.553 54.840 -0.351 0.000 0.747 329 L CB -1.071 40.681 42.059 -0.513 0.000 0.896 329 L HN 0.338 nan 8.230 nan 0.000 0.432 330 S N -0.835 114.692 115.700 -0.289 0.000 2.374 330 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 330 S C 2.051 176.551 174.600 -0.167 0.000 1.037 330 S CA 1.106 59.182 58.200 -0.205 0.000 1.024 330 S CB -0.216 62.869 63.200 -0.192 0.000 0.861 330 S HN 0.255 nan 8.310 nan 0.000 0.456 331 L N 1.203 122.289 121.223 -0.228 0.000 2.079 331 L HA 0.109 4.449 4.340 -0.000 0.000 0.210 331 L C 2.269 179.068 176.870 -0.117 0.000 1.081 331 L CA 1.776 56.447 54.840 -0.282 0.000 0.752 331 L CB -0.893 40.766 42.059 -0.667 0.000 0.896 331 L HN 0.487 nan 8.230 nan 0.000 0.433 332 M N -1.316 118.177 119.600 -0.179 0.000 2.495 332 M HA 0.059 4.539 4.480 -0.000 0.000 0.237 332 M C -0.387 175.907 176.300 -0.010 0.000 1.131 332 M CA 0.027 55.157 55.300 -0.282 0.000 1.032 332 M CB 0.011 32.245 32.600 -0.611 0.000 1.513 332 M HN 0.096 nan 8.290 nan 0.000 0.488 333 E N 1.941 122.125 120.200 -0.028 0.000 4.156 333 E HA -0.180 4.170 4.350 -0.000 0.000 0.158 333 E C -0.366 176.227 176.600 -0.011 0.000 1.861 333 E CA 0.269 56.670 56.400 0.001 0.000 0.926 333 E CB -0.550 29.189 29.700 0.066 0.000 1.062 333 E HN 0.298 nan 8.360 nan 0.000 0.347 334 E N 1.670 121.827 120.200 -0.072 0.000 2.166 334 E HA 0.341 4.691 4.350 -0.000 0.000 0.275 334 E C -0.680 175.898 176.600 -0.036 0.000 0.941 334 E CA -0.501 55.850 56.400 -0.082 0.000 0.784 334 E CB 1.071 30.636 29.700 -0.224 0.000 1.115 334 E HN 0.309 nan 8.360 nan 0.000 0.399 335 S N 2.833 118.544 115.700 0.020 0.000 2.546 335 S HA 0.382 4.852 4.470 -0.000 0.000 0.290 335 S C 1.147 175.805 174.600 0.097 0.000 1.290 335 S CA 0.115 58.349 58.200 0.056 0.000 1.069 335 S CB 0.608 63.850 63.200 0.069 0.000 0.846 335 S HN 1.192 nan 8.310 nan 0.000 0.495 336 G N 2.139 110.997 108.800 0.097 0.000 2.176 336 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.232 336 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.232 336 G C -0.109 174.880 174.900 0.149 0.000 0.986 336 G CA -0.033 45.157 45.100 0.150 0.000 0.643 336 G HN 0.858 nan 8.290 nan 0.000 0.522 337 I N 1.189 121.795 120.570 0.061 0.000 2.439 337 I HA 0.312 4.482 4.170 -0.000 0.000 0.285 337 I C 0.964 177.077 176.117 -0.006 0.000 1.021 337 I CA -1.219 60.092 61.300 0.019 0.000 1.091 337 I CB 1.440 39.378 38.000 -0.103 0.000 1.242 337 I HN 0.074 nan 8.210 nan 0.000 0.439 338 C N 4.290 123.596 119.300 0.010 0.000 2.674 338 C HA -0.010 4.450 4.460 -0.000 0.000 0.405 338 C C 1.029 176.011 174.990 -0.013 0.000 1.285 338 C CA -0.195 58.827 59.018 0.006 0.000 1.845 338 C CB -0.392 27.355 27.740 0.012 0.000 2.689 338 C HN 0.788 nan 8.230 nan 0.000 0.643 339 K N 1.799 122.200 120.400 0.001 0.000 2.298 339 K HA 0.461 4.780 4.320 -0.000 0.000 0.280 339 K C -0.602 176.009 176.600 0.018 0.000 1.032 339 K CA -0.393 55.894 56.287 -0.000 0.000 0.958 339 K CB 0.754 33.262 32.500 0.014 0.000 0.978 339 K HN 0.544 nan 8.250 nan 0.000 0.472 340 V N 4.777 124.700 119.914 0.014 0.000 2.532 340 V HA 0.123 4.243 4.120 -0.000 0.000 0.295 340 V C -0.655 175.533 176.094 0.158 0.000 1.041 340 V CA -0.736 61.606 62.300 0.070 0.000 0.926 340 V CB 1.125 32.958 31.823 0.017 0.000 0.992 340 V HN 0.971 nan 8.190 nan 0.000 0.457 341 H N 9.483 128.611 119.070 0.097 0.000 3.089 341 H HA 0.300 4.856 4.556 -0.000 0.000 0.262 341 H C -1.717 173.726 175.328 0.191 0.000 1.160 341 H CA -1.896 54.224 56.048 0.119 0.000 1.482 341 H CB 1.359 31.193 29.762 0.120 0.000 1.511 341 H HN 0.547 nan 8.280 nan 0.000 0.483 342 P HA -0.147 nan 4.420 nan 0.000 0.222 342 P C 0.670 178.269 177.300 0.499 0.000 1.142 342 P CA 1.445 64.765 63.100 0.367 0.000 0.788 342 P CB 0.275 32.042 31.700 0.112 0.000 0.767 343 A N -2.058 121.102 122.820 0.567 0.000 2.390 343 A HA 0.236 4.556 4.320 -0.000 0.000 0.232 343 A C 1.742 179.517 177.584 0.319 0.000 1.233 343 A CA 0.042 52.312 52.037 0.389 0.000 0.907 343 A CB -0.379 18.770 19.000 0.248 0.000 0.967 343 A HN 0.144 nan 8.150 nan 0.000 0.512 344 L N -1.491 119.852 121.223 0.200 0.000 2.749 344 L HA 0.333 4.673 4.340 -0.000 0.000 0.242 344 L C 0.528 177.602 176.870 0.339 0.000 1.103 344 L CA 1.000 55.848 54.840 0.014 0.000 0.906 344 L CB -0.175 41.580 42.059 -0.506 0.000 1.228 344 L HN 0.456 nan 8.230 nan 0.000 0.517 345 N N -0.051 118.931 118.700 0.470 0.000 2.780 345 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 345 N C -0.843 174.924 175.510 0.429 0.000 1.102 345 N CA 1.002 54.358 53.050 0.509 0.000 0.697 345 N CB -1.222 37.698 38.487 0.722 0.000 1.028 345 N HN 0.231 nan 8.380 nan 0.000 0.554 346 V N -2.330 117.747 119.914 0.270 0.000 2.808 346 V HA 0.798 4.918 4.120 -0.000 0.000 0.308 346 V C 0.711 176.885 176.094 0.134 0.000 1.099 346 V CA -0.452 61.961 62.300 0.187 0.000 0.920 346 V CB 1.450 33.362 31.823 0.148 0.000 1.014 346 V HN 0.521 nan 8.190 nan 0.000 0.425 347 S N 2.193 117.941 115.700 0.079 0.000 2.542 347 S HA -0.009 4.461 4.470 -0.000 0.000 0.287 347 S C 1.494 176.156 174.600 0.104 0.000 1.315 347 S CA 0.619 58.860 58.200 0.068 0.000 1.037 347 S CB 0.554 63.769 63.200 0.025 0.000 0.822 347 S HN 1.828 nan 8.310 nan 0.000 0.513 348 T N 0.393 115.015 114.554 0.114 0.000 2.720 348 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 348 T C 1.856 176.612 174.700 0.092 0.000 1.037 348 T CA 1.194 63.375 62.100 0.135 0.000 1.144 348 T CB -0.556 68.370 68.868 0.096 0.000 0.864 348 T HN 0.746 nan 8.240 nan 0.000 0.444 349 R N 1.400 121.935 120.500 0.058 0.000 2.112 349 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 349 R C 2.304 178.623 176.300 0.032 0.000 1.137 349 R CA 2.354 58.476 56.100 0.037 0.000 0.944 349 R CB -1.240 29.074 30.300 0.025 0.000 0.857 349 R HN 0.487 nan 8.270 nan 0.000 0.435 350 T N 0.510 115.084 114.554 0.033 0.000 2.788 350 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 350 T C 1.914 176.628 174.700 0.022 0.000 1.044 350 T CA 1.685 63.798 62.100 0.021 0.000 1.139 350 T CB -0.275 68.607 68.868 0.023 0.000 0.867 350 T HN 0.571 nan 8.240 nan 0.000 0.454 351 S N 1.726 117.464 115.700 0.062 0.000 2.402 351 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 351 S C 1.878 176.508 174.600 0.051 0.000 1.021 351 S CA 0.597 58.848 58.200 0.085 0.000 0.974 351 S CB -0.296 63.044 63.200 0.234 0.000 0.800 351 S HN 0.378 nan 8.310 nan 0.000 0.484 352 E N 1.881 122.110 120.200 0.047 0.000 2.033 352 E HA -0.182 4.167 4.350 -0.000 0.000 0.199 352 E C 2.258 178.834 176.600 -0.040 0.000 1.011 352 E CA 1.145 57.554 56.400 0.015 0.000 0.815 352 E CB -0.491 29.221 29.700 0.019 0.000 0.755 352 E HN 0.596 nan 8.360 nan 0.000 0.451 353 R N 0.570 121.044 120.500 -0.043 0.000 2.096 353 R HA -0.185 4.155 4.340 -0.000 0.000 0.240 353 R C 2.528 178.732 176.300 -0.160 0.000 1.139 353 R CA 1.337 57.393 56.100 -0.074 0.000 0.952 353 R CB -0.457 29.816 30.300 -0.044 0.000 0.854 353 R HN 0.114 nan 8.270 nan 0.000 0.436 354 L N 1.167 122.274 121.223 -0.195 0.000 2.129 354 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 354 L C 2.767 179.247 176.870 -0.650 0.000 1.087 354 L CA 2.509 57.099 54.840 -0.417 0.000 0.757 354 L CB -0.844 41.010 42.059 -0.343 0.000 0.896 354 L HN 0.199 nan 8.230 nan 0.000 0.434 355 R N -0.245 120.049 120.500 -0.343 0.000 2.070 355 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 355 R C 1.904 178.074 176.300 -0.216 0.000 1.138 355 R CA 1.878 57.837 56.100 -0.235 0.000 0.936 355 R CB -1.893 28.360 30.300 -0.078 0.000 0.839 355 R HN 0.582 nan 8.270 nan 0.000 0.429 356 D N 0.909 121.206 120.400 -0.172 0.000 2.120 356 D HA -0.185 4.455 4.640 -0.000 0.000 0.191 356 D C 2.012 178.173 176.300 -0.232 0.000 0.994 356 D CA 1.614 55.528 54.000 -0.143 0.000 0.838 356 D CB -0.901 39.841 40.800 -0.096 0.000 0.976 356 D HN 0.238 nan 8.370 nan 0.000 0.447 357 L N 0.808 121.854 121.223 -0.294 0.000 2.085 357 L HA -0.293 4.047 4.340 -0.000 0.000 0.218 357 L C 2.154 178.460 176.870 -0.941 0.000 1.080 357 L CA 1.972 56.545 54.840 -0.445 0.000 0.776 357 L CB -0.793 41.051 42.059 -0.358 0.000 0.891 357 L HN 0.243 nan 8.230 nan 0.000 0.437 358 H N -1.781 116.747 119.070 -0.904 0.000 2.293 358 H HA -0.171 4.385 4.556 -0.000 0.000 0.300 358 H C 2.243 177.253 175.328 -0.529 0.000 1.082 358 H CA 1.229 56.714 56.048 -0.938 0.000 1.308 358 H CB 0.004 29.455 29.762 -0.518 0.000 1.375 358 H HN 0.594 nan 8.280 nan 0.000 0.495 359 Q N 0.889 120.585 119.800 -0.174 0.000 2.135 359 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 359 Q C 2.326 178.292 176.000 -0.057 0.000 0.981 359 Q CA 1.855 57.610 55.803 -0.080 0.000 0.856 359 Q CB -0.961 27.744 28.738 -0.054 0.000 0.902 359 Q HN 0.441 nan 8.270 nan 0.000 0.425 360 S N -0.344 115.286 115.700 -0.116 0.000 2.400 360 S HA -0.125 4.345 4.470 -0.000 0.000 0.232 360 S C 1.555 176.262 174.600 0.178 0.000 1.025 360 S CA 1.114 59.316 58.200 0.004 0.000 0.993 360 S CB -0.348 62.848 63.200 -0.005 0.000 0.808 360 S HN 0.891 nan 8.310 nan 0.000 0.478 361 W N 1.790 123.112 121.300 0.035 0.000 2.678 361 W HA 0.201 4.861 4.660 -0.000 0.000 0.256 361 W C 2.470 178.993 176.519 0.007 0.000 1.280 361 W CA 0.411 57.767 57.345 0.018 0.000 1.345 361 W CB -1.060 28.407 29.460 0.011 0.000 1.118 361 W HN 0.383 nan 8.180 nan 0.000 0.629 362 K N 0.751 121.262 120.400 0.185 0.000 2.432 362 K HA 0.045 4.365 4.320 -0.000 0.000 0.196 362 K C 1.069 177.720 176.600 0.085 0.000 1.038 362 K CA 1.526 57.878 56.287 0.108 0.000 0.986 362 K CB -1.006 31.529 32.500 0.058 0.000 0.782 362 K HN 0.276 nan 8.250 nan 0.000 0.485 363 T N 0.000 114.611 114.554 0.095 0.000 3.816 363 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 363 T CA 0.000 62.142 62.100 0.071 0.000 1.349 363 T CB 0.000 68.901 68.868 0.056 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658