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 2uvd_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLKGKVALVT GASRGIGRAI AIDLAKQGAN VVVNYAGNEQ KANEVVDEIK DATA SEQUENCE KLGSDAIAVR ADVANAEDVT NMVKQTVDVF GQVDILVNNA GVTKDNLLMR DATA SEQUENCE MKEEEWDTVI NTNLKGVFLC TKAVSRFMMR QRHGRIVNIA SVVGVTGNPG DATA SEQUENCE QANYVAAKAG VIGLTKTSAK ELASRNITVN AIAPGFIATD MTDVLDENIK DATA SEQUENCE AEMLKLIPAA QFGEAQDIAN AVTFFASDQS KYITGQTLNV DGGMVM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 0.414 121.617 121.223 -0.034 0.000 4.945 2 L HA -0.309 4.030 4.340 -0.000 0.000 0.593 2 L C 0.551 177.388 176.870 -0.055 0.000 0.807 2 L CA 1.401 56.212 54.840 -0.047 0.000 0.896 2 L CB -1.813 40.219 42.059 -0.044 0.000 1.905 2 L HN 0.352 nan 8.230 nan 0.000 0.956 3 K N 0.686 121.058 120.400 -0.047 0.000 2.447 3 K HA 0.259 4.578 4.320 -0.000 0.000 0.281 3 K C 1.488 178.054 176.600 -0.055 0.000 1.031 3 K CA 0.861 57.120 56.287 -0.047 0.000 1.019 3 K CB 0.125 32.604 32.500 -0.035 0.000 0.918 3 K HN 0.404 nan 8.250 nan 0.000 0.476 4 G N 2.783 111.546 108.800 -0.061 0.000 2.189 4 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.267 4 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.267 4 G C 0.147 175.000 174.900 -0.079 0.000 0.975 4 G CA 0.294 45.357 45.100 -0.062 0.000 0.644 4 G HN 0.469 nan 8.290 nan 0.000 0.537 5 K N 0.263 120.607 120.400 -0.093 0.000 2.202 5 K HA 0.579 4.899 4.320 -0.000 0.000 0.264 5 K C 0.375 176.899 176.600 -0.127 0.000 1.010 5 K CA -0.076 56.150 56.287 -0.101 0.000 0.940 5 K CB 2.081 34.525 32.500 -0.094 0.000 0.983 5 K HN 0.838 nan 8.250 nan 0.000 0.475 6 V N -0.815 119.035 119.914 -0.108 0.000 2.540 6 V HA 0.761 4.881 4.120 -0.000 0.000 0.302 6 V C -0.933 175.115 176.094 -0.076 0.000 1.035 6 V CA -0.659 61.558 62.300 -0.139 0.000 0.873 6 V CB 1.483 33.230 31.823 -0.127 0.000 0.992 6 V HN 0.772 nan 8.190 nan 0.000 0.428 7 A N 6.235 129.007 122.820 -0.080 0.000 2.331 7 A HA 0.837 5.157 4.320 -0.000 0.000 0.320 7 A C -1.009 176.575 177.584 -0.000 0.000 1.138 7 A CA -0.671 51.346 52.037 -0.033 0.000 0.790 7 A CB 1.460 20.440 19.000 -0.033 0.000 1.206 7 A HN 1.474 nan 8.150 nan 0.000 0.470 8 L N 3.891 125.121 121.223 0.012 0.000 2.280 8 L HA 0.624 4.964 4.340 -0.000 0.000 0.287 8 L C -0.960 175.924 176.870 0.023 0.000 1.023 8 L CA -0.165 54.690 54.840 0.025 0.000 0.819 8 L CB 1.279 43.346 42.059 0.012 0.000 1.212 8 L HN 0.372 nan 8.230 nan 0.000 0.420 9 V N 3.962 123.896 119.914 0.033 0.000 2.357 9 V HA 0.470 4.590 4.120 -0.000 0.000 0.284 9 V C 0.444 176.562 176.094 0.040 0.000 1.018 9 V CA -0.439 61.882 62.300 0.035 0.000 0.841 9 V CB 1.455 33.301 31.823 0.038 0.000 0.991 9 V HN 0.861 nan 8.190 nan 0.000 0.437 10 T N 1.019 115.592 114.554 0.033 0.000 2.910 10 T HA 0.535 4.885 4.350 -0.000 0.000 0.293 10 T C 0.936 175.662 174.700 0.044 0.000 1.015 10 T CA 0.336 62.455 62.100 0.032 0.000 1.094 10 T CB 1.310 70.188 68.868 0.017 0.000 0.968 10 T HN 1.934 nan 8.240 nan 0.000 0.521 11 G N 1.393 110.226 108.800 0.054 0.000 2.372 11 G HA2 0.023 3.982 3.960 -0.000 0.000 0.297 11 G HA3 0.023 3.982 3.960 -0.000 0.000 0.297 11 G C 0.601 175.541 174.900 0.067 0.000 1.005 11 G CA -0.036 45.103 45.100 0.065 0.000 1.173 11 G HN 1.572 nan 8.290 nan 0.000 0.511 12 A N -0.193 122.674 122.820 0.079 0.000 2.348 12 A HA 0.562 4.881 4.320 -0.000 0.000 0.224 12 A C 2.201 179.820 177.584 0.057 0.000 1.227 12 A CA 1.357 53.433 52.037 0.065 0.000 0.885 12 A CB -0.052 18.988 19.000 0.068 0.000 0.933 12 A HN 1.585 nan 8.150 nan 0.000 0.506 13 S N 0.227 115.966 115.700 0.063 0.000 2.527 13 S HA 0.151 4.621 4.470 -0.000 0.000 0.222 13 S C 0.812 175.420 174.600 0.013 0.000 0.985 13 S CA 0.272 58.489 58.200 0.029 0.000 0.921 13 S CB -0.201 63.013 63.200 0.024 0.000 0.772 13 S HN 0.795 nan 8.310 nan 0.000 0.529 14 R N -1.923 118.591 120.500 0.023 0.000 2.741 14 R HA 0.619 4.959 4.340 -0.000 0.000 0.274 14 R C 0.708 177.021 176.300 0.021 0.000 1.029 14 R CA -0.577 55.532 56.100 0.015 0.000 0.880 14 R CB -0.270 30.035 30.300 0.008 0.000 1.264 14 R HN 0.351 nan 8.270 nan 0.000 0.465 15 G N 1.030 109.840 108.800 0.016 0.000 2.622 15 G HA2 -0.381 3.578 3.960 -0.000 0.000 0.307 15 G HA3 -0.381 3.578 3.960 -0.000 0.000 0.307 15 G C 0.807 175.723 174.900 0.027 0.000 1.226 15 G CA 0.640 45.752 45.100 0.019 0.000 0.997 15 G HN 0.622 nan 8.290 nan 0.000 0.551 16 I N 1.713 122.304 120.570 0.035 0.000 2.179 16 I HA -0.061 4.109 4.170 -0.000 0.000 0.242 16 I C 3.138 179.280 176.117 0.042 0.000 1.088 16 I CA 2.018 63.343 61.300 0.042 0.000 1.357 16 I CB -0.729 37.303 38.000 0.053 0.000 1.051 16 I HN 0.626 nan 8.210 nan 0.000 0.409 17 G N 0.410 109.236 108.800 0.043 0.000 2.422 17 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 17 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 17 G C 1.772 176.695 174.900 0.038 0.000 1.146 17 G CA 0.749 45.875 45.100 0.044 0.000 0.769 17 G HN 0.304 nan 8.290 nan 0.000 0.547 18 R N 0.553 121.072 120.500 0.033 0.000 2.075 18 R HA 0.091 4.431 4.340 -0.000 0.000 0.232 18 R C 2.820 179.134 176.300 0.022 0.000 1.126 18 R CA 1.439 57.554 56.100 0.026 0.000 0.963 18 R CB -0.439 29.872 30.300 0.018 0.000 0.858 18 R HN 0.244 nan 8.270 nan 0.000 0.435 19 A N 1.252 124.086 122.820 0.024 0.000 1.933 19 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 19 A C 2.163 179.761 177.584 0.024 0.000 1.175 19 A CA 1.405 53.455 52.037 0.022 0.000 0.628 19 A CB -0.491 18.524 19.000 0.024 0.000 0.814 19 A HN 0.388 nan 8.150 nan 0.000 0.444 20 I N -0.385 120.203 120.570 0.030 0.000 2.142 20 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 20 I C 3.025 179.157 176.117 0.024 0.000 1.078 20 I CA 1.084 62.404 61.300 0.032 0.000 1.343 20 I CB -0.413 37.612 38.000 0.041 0.000 1.046 20 I HN 0.369 nan 8.210 nan 0.000 0.405 21 A N 1.084 123.918 122.820 0.024 0.000 1.883 21 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 21 A C 2.294 179.883 177.584 0.009 0.000 1.186 21 A CA 1.737 53.785 52.037 0.018 0.000 0.624 21 A CB -0.938 18.077 19.000 0.026 0.000 0.822 21 A HN 0.399 nan 8.150 nan 0.000 0.444 22 I N -0.689 119.887 120.570 0.010 0.000 2.226 22 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 22 I C 2.244 178.362 176.117 0.001 0.000 1.100 22 I CA 1.868 63.170 61.300 0.005 0.000 1.374 22 I CB -0.353 37.651 38.000 0.006 0.000 1.057 22 I HN 0.360 nan 8.210 nan 0.000 0.413 23 D N 0.476 120.879 120.400 0.006 0.000 2.123 23 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 23 D C 2.064 178.365 176.300 0.001 0.000 0.976 23 D CA 0.934 54.937 54.000 0.006 0.000 0.831 23 D CB 0.153 40.961 40.800 0.013 0.000 0.974 23 D HN -0.030 nan 8.370 nan 0.000 0.469 24 L N 0.752 121.975 121.223 0.000 0.000 2.013 24 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 24 L C 2.404 179.257 176.870 -0.028 0.000 1.073 24 L CA 1.885 56.718 54.840 -0.011 0.000 0.753 24 L CB -1.305 40.748 42.059 -0.011 0.000 0.890 24 L HN 0.087 nan 8.230 nan 0.000 0.432 25 A N -1.411 121.392 122.820 -0.029 0.000 1.933 25 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 25 A C 2.421 179.986 177.584 -0.031 0.000 1.175 25 A CA 1.581 53.594 52.037 -0.040 0.000 0.628 25 A CB -0.458 18.523 19.000 -0.032 0.000 0.814 25 A HN 0.349 nan 8.150 nan 0.000 0.444 26 K N -0.716 119.673 120.400 -0.019 0.000 2.103 26 K HA -0.147 4.172 4.320 -0.000 0.000 0.207 26 K C 1.509 178.100 176.600 -0.016 0.000 1.048 26 K CA 1.333 57.611 56.287 -0.014 0.000 0.930 26 K CB -0.042 32.453 32.500 -0.007 0.000 0.716 26 K HN 0.411 nan 8.250 nan 0.000 0.444 27 Q N -1.093 118.696 119.800 -0.018 0.000 2.444 27 Q HA 0.049 4.388 4.340 -0.000 0.000 0.206 27 Q C 1.031 177.013 176.000 -0.030 0.000 0.948 27 Q CA 0.886 56.677 55.803 -0.019 0.000 0.946 27 Q CB 1.063 29.793 28.738 -0.014 0.000 1.027 27 Q HN 0.580 nan 8.270 nan 0.000 0.513 28 G N -0.225 108.551 108.800 -0.039 0.000 2.184 28 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.206 28 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.206 28 G C 0.308 175.162 174.900 -0.077 0.000 0.995 28 G CA -0.120 44.950 45.100 -0.051 0.000 0.651 28 G HN 0.559 nan 8.290 nan 0.000 0.511 29 A N 0.156 122.926 122.820 -0.084 0.000 2.407 29 A HA 0.613 4.933 4.320 -0.000 0.000 0.248 29 A C 0.384 177.859 177.584 -0.181 0.000 1.082 29 A CA -0.054 51.909 52.037 -0.123 0.000 0.785 29 A CB 0.257 19.198 19.000 -0.099 0.000 1.020 29 A HN 0.310 nan 8.150 nan 0.000 0.489 30 N N 0.208 118.726 118.700 -0.305 0.000 2.514 30 N HA 0.474 5.214 4.740 -0.000 0.000 0.277 30 N C -0.841 174.396 175.510 -0.455 0.000 1.126 30 N CA -0.092 52.632 53.050 -0.544 0.000 0.978 30 N CB 1.468 39.298 38.487 -1.095 0.000 1.106 30 N HN 0.315 nan 8.380 nan 0.000 0.461 31 V N 1.679 121.412 119.914 -0.302 0.000 2.588 31 V HA 0.344 4.464 4.120 -0.000 0.000 0.304 31 V C -0.096 176.067 176.094 0.116 0.000 1.042 31 V CA -0.920 61.337 62.300 -0.072 0.000 0.877 31 V CB 2.145 33.952 31.823 -0.026 0.000 0.996 31 V HN 0.269 nan 8.190 nan 0.000 0.425 32 V N 5.142 125.146 119.914 0.149 0.000 2.348 32 V HA 0.269 4.389 4.120 -0.000 0.000 0.270 32 V C 0.074 176.235 176.094 0.112 0.000 1.037 32 V CA -0.445 61.963 62.300 0.179 0.000 0.872 32 V CB 1.596 33.512 31.823 0.155 0.000 1.002 32 V HN 0.641 nan 8.190 nan 0.000 0.464 33 V N 6.416 126.403 119.914 0.122 0.000 2.322 33 V HA 0.193 4.313 4.120 -0.000 0.000 0.258 33 V C 0.680 176.873 176.094 0.166 0.000 1.074 33 V CA -0.318 62.053 62.300 0.118 0.000 0.909 33 V CB 0.490 32.375 31.823 0.104 0.000 1.090 33 V HN 0.920 nan 8.190 nan 0.000 0.486 34 N N 4.966 123.741 118.700 0.125 0.000 2.530 34 N HA 0.371 5.111 4.740 -0.000 0.000 0.277 34 N C -1.058 174.565 175.510 0.188 0.000 1.168 34 N CA -0.206 52.906 53.050 0.104 0.000 0.979 34 N CB 1.574 40.076 38.487 0.025 0.000 1.141 34 N HN 0.657 nan 8.380 nan 0.000 0.459 35 Y N -0.974 119.333 120.300 0.011 0.000 2.597 35 Y HA 0.658 5.207 4.550 -0.001 0.000 0.340 35 Y C -0.215 175.690 175.900 0.008 0.000 1.097 35 Y CA -0.984 57.121 58.100 0.010 0.000 1.037 35 Y CB 0.970 39.435 38.460 0.009 0.000 1.305 35 Y HN 0.372 nan 8.280 nan 0.000 0.463 36 A N 1.070 123.927 122.820 0.062 0.000 2.014 36 A HA 0.509 4.829 4.320 -0.000 0.000 0.210 36 A C 1.309 178.929 177.584 0.060 0.000 1.188 36 A CA 1.130 53.156 52.037 -0.019 0.000 0.731 36 A CB -0.681 18.331 19.000 0.020 0.000 0.858 36 A HN 1.196 nan 8.150 nan 0.000 0.464 37 G N -0.829 108.133 108.800 0.269 0.000 2.509 37 G HA2 0.155 4.115 3.960 -0.000 0.000 0.168 37 G HA3 0.155 4.115 3.960 -0.000 0.000 0.168 37 G C -0.070 175.003 174.900 0.289 0.000 1.415 37 G CA 0.051 45.299 45.100 0.247 0.000 0.686 37 G HN 0.248 nan 8.290 nan 0.000 0.677 38 N N 1.762 120.542 118.700 0.134 0.000 2.421 38 N HA 0.087 4.827 4.740 -0.000 0.000 0.260 38 N C 0.944 176.312 175.510 -0.237 0.000 1.173 38 N CA 0.014 53.053 53.050 -0.019 0.000 0.960 38 N CB 1.317 39.789 38.487 -0.025 0.000 1.273 38 N HN 0.550 nan 8.380 nan 0.000 0.497 39 E N 2.376 122.417 120.200 -0.266 0.000 2.153 39 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 39 E C 1.396 177.777 176.600 -0.366 0.000 0.988 39 E CA 0.888 56.960 56.400 -0.547 0.000 0.811 39 E CB 0.179 29.762 29.700 -0.196 0.000 0.746 39 E HN 0.744 nan 8.360 nan 0.000 0.466 40 Q N 0.782 120.465 119.800 -0.196 0.000 2.084 40 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 40 Q C 1.849 177.772 176.000 -0.128 0.000 0.978 40 Q CA 1.450 57.177 55.803 -0.127 0.000 0.844 40 Q CB -0.019 28.674 28.738 -0.075 0.000 0.898 40 Q HN 0.151 nan 8.270 nan 0.000 0.426 41 K N 0.092 120.409 120.400 -0.138 0.000 2.062 41 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 41 K C 2.205 178.730 176.600 -0.125 0.000 1.051 41 K CA 0.948 57.173 56.287 -0.104 0.000 0.941 41 K CB -0.159 32.297 32.500 -0.073 0.000 0.719 41 K HN 0.306 nan 8.250 nan 0.000 0.440 42 A N 2.283 124.966 122.820 -0.228 0.000 1.908 42 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 42 A C 1.799 179.300 177.584 -0.139 0.000 1.181 42 A CA 1.671 53.579 52.037 -0.215 0.000 0.627 42 A CB -0.485 18.224 19.000 -0.485 0.000 0.818 42 A HN 0.251 nan 8.150 nan 0.000 0.445 43 N N 0.006 118.606 118.700 -0.166 0.000 2.223 43 N HA -0.126 4.613 4.740 -0.000 0.000 0.185 43 N C 1.596 177.075 175.510 -0.052 0.000 1.016 43 N CA 1.513 54.509 53.050 -0.090 0.000 0.863 43 N CB -0.379 38.055 38.487 -0.089 0.000 0.983 43 N HN 0.692 nan 8.380 nan 0.000 0.429 44 E N 0.085 120.251 120.200 -0.057 0.000 2.072 44 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 44 E C 1.919 178.506 176.600 -0.021 0.000 0.985 44 E CA 0.787 57.166 56.400 -0.034 0.000 0.801 44 E CB 0.091 29.770 29.700 -0.035 0.000 0.750 44 E HN 0.063 nan 8.360 nan 0.000 0.452 45 V N 0.796 120.698 119.914 -0.021 0.000 2.343 45 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 45 V C 2.327 178.424 176.094 0.005 0.000 1.051 45 V CA 1.278 63.575 62.300 -0.005 0.000 1.036 45 V CB -0.445 31.379 31.823 0.002 0.000 0.654 45 V HN 0.137 nan 8.190 nan 0.000 0.451 46 V N 0.403 120.321 119.914 0.007 0.000 2.287 46 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 46 V C 2.335 178.439 176.094 0.018 0.000 1.053 46 V CA 2.365 64.680 62.300 0.024 0.000 1.027 46 V CB -0.728 31.113 31.823 0.029 0.000 0.646 46 V HN 0.564 nan 8.190 nan 0.000 0.447 47 D N -0.563 119.840 120.400 0.005 0.000 2.144 47 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 47 D C 2.192 178.494 176.300 0.004 0.000 0.984 47 D CA 1.368 55.370 54.000 0.004 0.000 0.834 47 D CB -0.125 40.673 40.800 -0.004 0.000 0.955 47 D HN 0.555 nan 8.370 nan 0.000 0.465 48 E N -0.114 120.087 120.200 0.002 0.000 2.106 48 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 48 E C 2.236 178.838 176.600 0.003 0.000 0.984 48 E CA 0.345 56.746 56.400 0.001 0.000 0.806 48 E CB 0.043 29.743 29.700 0.000 0.000 0.750 48 E HN 0.233 nan 8.360 nan 0.000 0.458 49 I N 0.818 121.392 120.570 0.006 0.000 2.252 49 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 49 I C 2.203 178.322 176.117 0.004 0.000 1.102 49 I CA 1.136 62.438 61.300 0.003 0.000 1.385 49 I CB -0.129 37.875 38.000 0.007 0.000 1.064 49 I HN 0.031 nan 8.210 nan 0.000 0.414 50 K N 0.751 121.159 120.400 0.013 0.000 2.057 50 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 50 K C 2.130 178.735 176.600 0.007 0.000 1.050 50 K CA 1.153 57.449 56.287 0.015 0.000 0.935 50 K CB -0.146 32.368 32.500 0.022 0.000 0.715 50 K HN 0.207 nan 8.250 nan 0.000 0.439 51 K N 0.945 121.349 120.400 0.005 0.000 2.074 51 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 51 K C 1.713 178.313 176.600 0.000 0.000 1.048 51 K CA 1.412 57.700 56.287 0.002 0.000 0.926 51 K CB -0.204 32.297 32.500 0.001 0.000 0.713 51 K HN 0.133 nan 8.250 nan 0.000 0.444 52 L N -2.946 118.276 121.223 -0.002 0.000 2.627 52 L HA 0.371 4.710 4.340 -0.000 0.000 0.232 52 L C 0.804 177.670 176.870 -0.007 0.000 1.150 52 L CA 0.832 55.669 54.840 -0.005 0.000 0.917 52 L CB 0.391 42.447 42.059 -0.006 0.000 1.104 52 L HN 0.224 nan 8.230 nan 0.000 0.445 53 G N -1.639 107.158 108.800 -0.006 0.000 2.194 53 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.236 53 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.236 53 G C 0.414 175.307 174.900 -0.013 0.000 0.987 53 G CA 0.222 45.318 45.100 -0.007 0.000 0.635 53 G HN 0.603 nan 8.290 nan 0.000 0.520 54 S N -0.628 115.061 115.700 -0.019 0.000 2.719 54 S HA 0.631 5.101 4.470 -0.000 0.000 0.285 54 S C -0.669 173.918 174.600 -0.021 0.000 1.137 54 S CA 0.010 58.187 58.200 -0.037 0.000 1.012 54 S CB 1.521 64.686 63.200 -0.058 0.000 1.134 54 S HN 0.335 nan 8.310 nan 0.000 0.544 55 D N -0.367 120.004 120.400 -0.048 0.000 2.433 55 D HA 0.771 5.411 4.640 -0.000 0.000 0.236 55 D C -1.116 175.213 176.300 0.048 0.000 1.026 55 D CA -0.198 53.824 54.000 0.035 0.000 0.884 55 D CB 1.856 42.727 40.800 0.119 0.000 1.384 55 D HN 0.690 nan 8.370 nan 0.000 0.477 56 A N 1.463 124.420 122.820 0.228 0.000 2.612 56 A HA 0.706 5.026 4.320 -0.000 0.000 0.293 56 A C -1.300 176.455 177.584 0.286 0.000 1.075 56 A CA -0.708 51.496 52.037 0.279 0.000 0.680 56 A CB 0.829 19.898 19.000 0.116 0.000 1.279 56 A HN 0.553 nan 8.150 nan 0.000 0.411 57 I N -1.761 118.966 120.570 0.260 0.000 2.828 57 I HA 0.908 5.078 4.170 -0.000 0.000 0.302 57 I C -0.057 176.133 176.117 0.121 0.000 1.101 57 I CA -1.173 60.197 61.300 0.116 0.000 1.031 57 I CB 2.328 40.322 38.000 -0.011 0.000 1.231 57 I HN 0.876 nan 8.210 nan 0.000 0.427 58 A N 4.263 127.151 122.820 0.112 0.000 2.276 58 A HA 0.770 5.089 4.320 -0.000 0.000 0.316 58 A C -0.657 177.071 177.584 0.240 0.000 1.229 58 A CA -0.556 51.599 52.037 0.195 0.000 0.851 58 A CB 1.056 20.143 19.000 0.145 0.000 1.165 58 A HN 0.569 nan 8.150 nan 0.000 0.513 59 V N 3.806 123.846 119.914 0.209 0.000 2.483 59 V HA 0.364 4.484 4.120 -0.000 0.000 0.297 59 V C 0.370 176.298 176.094 -0.276 0.000 1.027 59 V CA -0.697 61.614 62.300 0.019 0.000 0.855 59 V CB 1.509 33.321 31.823 -0.018 0.000 0.995 59 V HN 0.984 nan 8.190 nan 0.000 0.424 60 R N 3.110 123.297 120.500 -0.522 0.000 2.442 60 R HA 0.659 4.999 4.340 -0.000 0.000 0.291 60 R C -0.303 175.775 176.300 -0.371 0.000 1.069 60 R CA 0.254 55.860 56.100 -0.824 0.000 1.022 60 R CB 0.917 30.831 30.300 -0.643 0.000 0.976 60 R HN 0.915 nan 8.270 nan 0.000 0.443 61 A N 3.765 126.395 122.820 -0.318 0.000 2.530 61 A HA 0.117 4.437 4.320 -0.000 0.000 0.297 61 A C -1.657 175.855 177.584 -0.120 0.000 1.059 61 A CA -0.884 51.055 52.037 -0.164 0.000 0.782 61 A CB 1.412 20.342 19.000 -0.115 0.000 1.301 61 A HN 0.701 nan 8.150 nan 0.000 0.394 62 D N 2.463 122.816 120.400 -0.079 0.000 2.336 62 D HA 0.281 4.921 4.640 -0.000 0.000 0.249 62 D C 1.430 177.713 176.300 -0.030 0.000 1.213 62 D CA 0.436 54.410 54.000 -0.044 0.000 0.870 62 D CB 1.292 42.074 40.800 -0.030 0.000 1.076 62 D HN 0.871 nan 8.370 nan 0.000 0.483 63 V N 2.578 122.480 119.914 -0.020 0.000 2.913 63 V HA -0.008 4.112 4.120 -0.000 0.000 0.260 63 V C 1.719 177.815 176.094 0.004 0.000 1.098 63 V CA 1.453 63.746 62.300 -0.011 0.000 1.121 63 V CB -0.852 30.968 31.823 -0.005 0.000 0.714 63 V HN 0.511 nan 8.190 nan 0.000 0.487 64 A N 0.543 123.367 122.820 0.007 0.000 2.238 64 A HA 0.141 4.461 4.320 -0.000 0.000 0.208 64 A C 1.209 178.807 177.584 0.022 0.000 1.177 64 A CA 0.474 52.523 52.037 0.020 0.000 0.804 64 A CB -0.554 18.455 19.000 0.014 0.000 0.823 64 A HN 0.623 nan 8.150 nan 0.000 0.482 65 N N 0.162 118.867 118.700 0.009 0.000 2.476 65 N HA 0.426 5.165 4.740 -0.000 0.000 0.257 65 N C 0.918 176.429 175.510 0.002 0.000 0.970 65 N CA 0.505 53.559 53.050 0.006 0.000 0.938 65 N CB 1.586 40.070 38.487 -0.005 0.000 1.144 65 N HN 0.051 nan 8.380 nan 0.000 0.500 66 A N 4.099 126.926 122.820 0.012 0.000 1.883 66 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 66 A C 1.780 179.361 177.584 -0.005 0.000 1.186 66 A CA 1.425 53.465 52.037 0.005 0.000 0.624 66 A CB -0.281 18.731 19.000 0.020 0.000 0.822 66 A HN 0.832 nan 8.150 nan 0.000 0.444 67 E N 0.482 120.681 120.200 -0.003 0.000 2.072 67 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 67 E C 1.229 177.821 176.600 -0.015 0.000 0.985 67 E CA 1.360 57.757 56.400 -0.006 0.000 0.801 67 E CB -0.860 28.838 29.700 -0.004 0.000 0.750 67 E HN 0.544 nan 8.360 nan 0.000 0.452 68 D N 1.239 121.627 120.400 -0.021 0.000 2.104 68 D HA -0.119 4.521 4.640 -0.000 0.000 0.194 68 D C 2.169 178.447 176.300 -0.037 0.000 0.994 68 D CA 1.246 55.224 54.000 -0.035 0.000 0.830 68 D CB -0.187 40.587 40.800 -0.043 0.000 0.959 68 D HN 0.039 nan 8.370 nan 0.000 0.452 69 V N 0.404 120.300 119.914 -0.031 0.000 2.343 69 V HA -0.230 3.889 4.120 -0.000 0.000 0.247 69 V C 2.431 178.511 176.094 -0.023 0.000 1.051 69 V CA 1.933 64.214 62.300 -0.032 0.000 1.036 69 V CB -0.745 31.056 31.823 -0.035 0.000 0.654 69 V HN 0.244 nan 8.190 nan 0.000 0.451 70 T N 0.159 114.705 114.554 -0.013 0.000 2.746 70 T HA -0.203 4.146 4.350 -0.000 0.000 0.267 70 T C 1.848 176.550 174.700 0.004 0.000 1.039 70 T CA 1.965 64.070 62.100 0.007 0.000 1.142 70 T CB -0.407 68.467 68.868 0.010 0.000 0.866 70 T HN 0.482 nan 8.240 nan 0.000 0.444 71 N N 0.534 119.227 118.700 -0.012 0.000 2.331 71 N HA 0.062 4.802 4.740 -0.000 0.000 0.180 71 N C 1.756 177.243 175.510 -0.039 0.000 1.019 71 N CA 0.684 53.721 53.050 -0.021 0.000 0.881 71 N CB -0.238 38.234 38.487 -0.025 0.000 0.972 71 N HN 0.390 nan 8.380 nan 0.000 0.435 72 M N -0.568 119.006 119.600 -0.043 0.000 2.123 72 M HA -0.086 4.394 4.480 -0.000 0.000 0.263 72 M C 1.411 177.673 176.300 -0.063 0.000 1.069 72 M CA 1.242 56.511 55.300 -0.053 0.000 1.133 72 M CB -0.014 32.555 32.600 -0.052 0.000 1.356 72 M HN -0.020 nan 8.290 nan 0.000 0.415 73 V N 0.904 120.781 119.914 -0.062 0.000 2.407 73 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 73 V C 2.355 178.333 176.094 -0.192 0.000 1.055 73 V CA 2.075 64.306 62.300 -0.115 0.000 1.049 73 V CB -0.878 30.910 31.823 -0.059 0.000 0.662 73 V HN 0.528 nan 8.190 nan 0.000 0.455 74 K N -0.482 119.855 120.400 -0.105 0.000 2.097 74 K HA -0.220 4.100 4.320 -0.000 0.000 0.205 74 K C 2.296 178.831 176.600 -0.108 0.000 1.050 74 K CA 1.490 57.722 56.287 -0.092 0.000 0.938 74 K CB -0.060 32.435 32.500 -0.007 0.000 0.718 74 K HN 0.476 nan 8.250 nan 0.000 0.442 75 Q N -0.456 119.286 119.800 -0.096 0.000 2.123 75 Q HA -0.105 4.235 4.340 -0.000 0.000 0.199 75 Q C 1.631 177.549 176.000 -0.136 0.000 0.966 75 Q CA 1.722 57.462 55.803 -0.105 0.000 0.845 75 Q CB 0.196 28.881 28.738 -0.088 0.000 0.907 75 Q HN 0.326 nan 8.270 nan 0.000 0.439 76 T N -0.015 114.469 114.554 -0.118 0.000 2.652 76 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 76 T C 1.833 176.482 174.700 -0.084 0.000 1.039 76 T CA 1.597 63.655 62.100 -0.070 0.000 1.153 76 T CB -0.337 68.500 68.868 -0.052 0.000 0.863 76 T HN 0.086 nan 8.240 nan 0.000 0.428 77 V N 1.792 121.593 119.914 -0.188 0.000 2.427 77 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 77 V C 2.315 178.350 176.094 -0.098 0.000 1.051 77 V CA 1.664 63.848 62.300 -0.193 0.000 1.048 77 V CB -0.625 30.942 31.823 -0.426 0.000 0.666 77 V HN 0.375 nan 8.190 nan 0.000 0.456 78 D N 0.027 120.362 120.400 -0.108 0.000 2.097 78 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 78 D C 2.129 178.363 176.300 -0.109 0.000 0.984 78 D CA 1.267 55.217 54.000 -0.083 0.000 0.826 78 D CB -0.233 40.519 40.800 -0.080 0.000 0.973 78 D HN 0.296 nan 8.370 nan 0.000 0.460 79 V N -0.426 119.370 119.914 -0.198 0.000 2.346 79 V HA -0.093 4.026 4.120 -0.000 0.000 0.244 79 V C 1.739 177.657 176.094 -0.294 0.000 1.037 79 V CA 1.236 63.329 62.300 -0.344 0.000 1.029 79 V CB -0.361 31.086 31.823 -0.626 0.000 0.663 79 V HN 0.160 nan 8.190 nan 0.000 0.454 80 F N -0.452 119.475 119.950 -0.039 0.000 2.695 80 F HA 0.449 4.977 4.527 0.001 0.000 0.303 80 F C 1.864 177.646 175.800 -0.030 0.000 1.091 80 F CA 0.509 58.490 58.000 -0.032 0.000 1.300 80 F CB 0.876 39.855 39.000 -0.036 0.000 1.071 80 F HN 0.303 nan 8.300 nan 0.000 0.578 81 G N 0.794 109.660 108.800 0.109 0.000 2.268 81 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.240 81 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.240 81 G C 0.080 175.008 174.900 0.048 0.000 1.010 81 G CA 0.368 45.508 45.100 0.066 0.000 0.618 81 G HN 0.441 nan 8.290 nan 0.000 0.516 82 Q N -1.960 117.864 119.800 0.041 0.000 2.804 82 Q HA 0.652 4.992 4.340 -0.000 0.000 0.302 82 Q C -2.030 173.960 176.000 -0.016 0.000 0.885 82 Q CA -0.529 55.284 55.803 0.016 0.000 0.759 82 Q CB 1.764 30.547 28.738 0.075 0.000 1.465 82 Q HN 1.149 nan 8.270 nan 0.000 0.432 83 V N 1.123 121.023 119.914 -0.024 0.000 2.525 83 V HA 0.325 4.445 4.120 -0.000 0.000 0.299 83 V C -0.976 175.147 176.094 0.047 0.000 1.034 83 V CA -0.227 62.064 62.300 -0.014 0.000 0.863 83 V CB 1.701 33.478 31.823 -0.076 0.000 0.999 83 V HN 0.908 nan 8.190 nan 0.000 0.423 84 D N 5.309 125.723 120.400 0.024 0.000 2.431 84 D HA 0.297 4.937 4.640 -0.000 0.000 0.227 84 D C 0.119 176.426 176.300 0.011 0.000 1.030 84 D CA 0.893 54.905 54.000 0.020 0.000 0.897 84 D CB 1.297 42.066 40.800 -0.053 0.000 1.058 84 D HN 0.468 nan 8.370 nan 0.000 0.500 85 I N 1.508 122.078 120.570 -0.000 0.000 2.499 85 I HA 0.225 4.395 4.170 -0.000 0.000 0.288 85 I C -1.296 174.825 176.117 0.007 0.000 1.048 85 I CA -0.896 60.405 61.300 0.001 0.000 1.062 85 I CB 2.921 40.916 38.000 -0.009 0.000 1.238 85 I HN -0.216 nan 8.210 nan 0.000 0.426 86 L N 8.411 129.641 121.223 0.011 0.000 2.325 86 L HA 0.680 5.020 4.340 -0.000 0.000 0.281 86 L C -0.919 175.960 176.870 0.014 0.000 1.004 86 L CA -0.536 54.311 54.840 0.011 0.000 0.823 86 L CB 1.711 43.775 42.059 0.008 0.000 1.236 86 L HN 0.426 nan 8.230 nan 0.000 0.415 87 V N 5.558 125.484 119.914 0.020 0.000 2.357 87 V HA 0.569 4.689 4.120 -0.000 0.000 0.284 87 V C -0.730 175.379 176.094 0.024 0.000 1.018 87 V CA -0.508 61.808 62.300 0.027 0.000 0.841 87 V CB 1.378 33.225 31.823 0.041 0.000 0.991 87 V HN 0.843 nan 8.190 nan 0.000 0.437 88 N N 5.321 124.033 118.700 0.019 0.000 2.482 88 N HA 0.194 4.934 4.740 -0.000 0.000 0.242 88 N C 0.254 175.778 175.510 0.024 0.000 1.100 88 N CA 0.291 53.351 53.050 0.016 0.000 0.946 88 N CB 0.961 39.453 38.487 0.007 0.000 1.227 88 N HN 0.936 nan 8.380 nan 0.000 0.508 89 N N 0.931 119.650 118.700 0.031 0.000 2.210 89 N HA 0.100 4.840 4.740 -0.000 0.000 0.203 89 N C 0.125 175.663 175.510 0.045 0.000 1.175 89 N CA -0.313 52.762 53.050 0.042 0.000 0.894 89 N CB 0.468 38.984 38.487 0.048 0.000 1.041 89 N HN 0.436 nan 8.380 nan 0.000 0.506 90 A N 0.071 122.914 122.820 0.037 0.000 2.520 90 A HA 0.524 4.844 4.320 -0.000 0.000 0.235 90 A C 0.602 178.213 177.584 0.044 0.000 1.065 90 A CA 0.777 52.837 52.037 0.039 0.000 0.764 90 A CB -0.323 18.692 19.000 0.026 0.000 1.002 90 A HN 0.396 nan 8.150 nan 0.000 0.502 91 G N -0.390 108.443 108.800 0.056 0.000 2.341 91 G HA2 0.585 4.545 3.960 -0.000 0.000 0.300 91 G HA3 0.585 4.545 3.960 -0.000 0.000 0.300 91 G C -0.886 174.073 174.900 0.098 0.000 1.706 91 G CA -0.026 45.123 45.100 0.082 0.000 0.916 91 G HN 2.082 nan 8.290 nan 0.000 0.716 92 V N -0.882 119.089 119.914 0.096 0.000 3.019 92 V HA 0.995 5.115 4.120 -0.000 0.000 0.317 92 V C 0.341 176.486 176.094 0.086 0.000 1.094 92 V CA -0.125 62.215 62.300 0.066 0.000 1.000 92 V CB 1.739 33.582 31.823 0.033 0.000 1.060 92 V HN 1.680 nan 8.190 nan 0.000 0.443 93 T N 0.197 114.735 114.554 -0.026 0.000 2.885 93 T HA 0.697 5.047 4.350 -0.000 0.000 0.285 93 T C -0.577 174.094 174.700 -0.049 0.000 1.019 93 T CA -0.774 61.264 62.100 -0.104 0.000 1.010 93 T CB 1.790 70.450 68.868 -0.347 0.000 1.022 93 T HN 0.804 nan 8.240 nan 0.000 0.466 94 K N 2.985 123.374 120.400 -0.019 0.000 2.814 94 K HA 0.255 4.575 4.320 -0.000 0.000 0.205 94 K C -1.347 175.262 176.600 0.016 0.000 1.093 94 K CA -0.552 55.737 56.287 0.002 0.000 1.035 94 K CB 1.138 33.654 32.500 0.027 0.000 1.220 94 K HN 0.669 nan 8.250 nan 0.000 0.576 95 D N 1.532 121.926 120.400 -0.010 0.000 2.372 95 D HA 0.308 4.948 4.640 -0.000 0.000 0.243 95 D C 0.005 176.320 176.300 0.025 0.000 1.121 95 D CA 0.491 54.494 54.000 0.005 0.000 0.898 95 D CB 0.745 41.529 40.800 -0.027 0.000 1.202 95 D HN 0.204 nan 8.370 nan 0.000 0.428 96 N N 0.310 119.036 118.700 0.044 0.000 3.452 96 N HA 0.148 4.888 4.740 -0.000 0.000 0.231 96 N C -1.120 174.423 175.510 0.054 0.000 1.264 96 N CA -0.557 52.519 53.050 0.044 0.000 0.928 96 N CB 1.196 39.713 38.487 0.051 0.000 1.547 96 N HN 0.176 nan 8.380 nan 0.000 0.509 97 L N 2.383 123.631 121.223 0.042 0.000 2.490 97 L HA 0.026 4.366 4.340 -0.000 0.000 0.274 97 L C 2.023 178.922 176.870 0.048 0.000 1.201 97 L CA -0.459 54.407 54.840 0.043 0.000 0.869 97 L CB 0.362 42.439 42.059 0.030 0.000 1.123 97 L HN 0.534 nan 8.230 nan 0.000 0.484 98 L N 4.424 125.678 121.223 0.052 0.000 2.010 98 L HA -0.273 4.067 4.340 -0.000 0.000 0.219 98 L C 2.348 179.231 176.870 0.022 0.000 1.077 98 L CA 2.605 57.473 54.840 0.046 0.000 0.773 98 L CB -0.686 41.393 42.059 0.034 0.000 0.892 98 L HN 0.881 nan 8.230 nan 0.000 0.436 99 M N -2.536 117.072 119.600 0.013 0.000 2.557 99 M HA -0.058 4.422 4.480 -0.000 0.000 0.259 99 M C 1.566 177.871 176.300 0.009 0.000 1.086 99 M CA 1.171 56.472 55.300 0.003 0.000 1.096 99 M CB -0.324 32.275 32.600 -0.002 0.000 1.424 99 M HN 0.036 nan 8.290 nan 0.000 0.488 100 R N 0.773 121.284 120.500 0.019 0.000 2.280 100 R HA 0.321 4.661 4.340 -0.000 0.000 0.195 100 R C 0.553 176.873 176.300 0.033 0.000 0.935 100 R CA 0.126 56.239 56.100 0.022 0.000 1.033 100 R CB -0.222 30.092 30.300 0.022 0.000 0.964 100 R HN 0.495 nan 8.270 nan 0.000 0.489 101 M N 2.539 122.166 119.600 0.046 0.000 2.227 101 M HA 0.053 4.533 4.480 -0.000 0.000 0.349 101 M C -0.259 176.082 176.300 0.069 0.000 1.443 101 M CA 0.137 55.481 55.300 0.073 0.000 1.110 101 M CB 0.519 33.188 32.600 0.114 0.000 1.773 101 M HN -0.330 nan 8.290 nan 0.000 0.463 102 K N 3.662 124.107 120.400 0.075 0.000 2.258 102 K HA -0.014 4.306 4.320 -0.000 0.000 0.264 102 K C 0.543 177.209 176.600 0.110 0.000 1.007 102 K CA 0.015 56.343 56.287 0.070 0.000 0.941 102 K CB 0.557 33.094 32.500 0.061 0.000 0.966 102 K HN 0.765 nan 8.250 nan 0.000 0.480 103 E N 1.975 122.225 120.200 0.084 0.000 2.110 103 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 103 E C 1.378 178.084 176.600 0.176 0.000 0.988 103 E CA 1.281 57.748 56.400 0.112 0.000 0.804 103 E CB 0.314 30.044 29.700 0.051 0.000 0.745 103 E HN 0.593 nan 8.360 nan 0.000 0.458 104 E N 0.753 121.024 120.200 0.118 0.000 2.106 104 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 104 E C 1.667 178.334 176.600 0.112 0.000 0.984 104 E CA 1.173 57.636 56.400 0.105 0.000 0.806 104 E CB -0.326 29.414 29.700 0.067 0.000 0.750 104 E HN 0.402 nan 8.360 nan 0.000 0.458 105 E N 0.404 120.676 120.200 0.119 0.000 2.085 105 E HA -0.155 4.194 4.350 -0.000 0.000 0.194 105 E C 1.813 178.495 176.600 0.137 0.000 0.994 105 E CA 1.280 57.745 56.400 0.109 0.000 0.801 105 E CB -0.392 29.372 29.700 0.106 0.000 0.743 105 E HN 0.454 nan 8.360 nan 0.000 0.453 106 W N 2.281 123.597 121.300 0.028 0.000 2.354 106 W HA -0.206 4.454 4.660 -0.000 0.000 0.315 106 W C 1.207 177.743 176.519 0.028 0.000 1.206 106 W CA 1.558 58.921 57.345 0.030 0.000 1.290 106 W CB -0.270 29.203 29.460 0.022 0.000 1.152 106 W HN 0.047 nan 8.180 nan 0.000 0.489 107 D N -0.247 120.250 120.400 0.161 0.000 2.097 107 D HA -0.204 4.436 4.640 -0.000 0.000 0.195 107 D C 2.181 178.457 176.300 -0.041 0.000 0.989 107 D CA 2.653 56.691 54.000 0.063 0.000 0.827 107 D CB -0.999 39.881 40.800 0.133 0.000 0.966 107 D HN 0.151 nan 8.370 nan 0.000 0.456 108 T N 0.095 114.645 114.554 -0.007 0.000 2.720 108 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 108 T C 2.083 176.753 174.700 -0.050 0.000 1.037 108 T CA 1.424 63.515 62.100 -0.014 0.000 1.144 108 T CB -0.354 68.521 68.868 0.012 0.000 0.864 108 T HN -0.077 nan 8.240 nan 0.000 0.444 109 V N 1.882 121.744 119.914 -0.087 0.000 2.358 109 V HA -0.073 4.046 4.120 -0.000 0.000 0.246 109 V C 2.687 178.670 176.094 -0.184 0.000 1.047 109 V CA 1.303 63.545 62.300 -0.098 0.000 1.035 109 V CB -0.505 31.270 31.823 -0.079 0.000 0.658 109 V HN 0.499 nan 8.190 nan 0.000 0.452 110 I N 0.747 121.118 120.570 -0.332 0.000 2.179 110 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 110 I C 2.320 178.340 176.117 -0.163 0.000 1.088 110 I CA 1.545 62.639 61.300 -0.343 0.000 1.357 110 I CB -1.437 36.263 38.000 -0.499 0.000 1.051 110 I HN 0.388 nan 8.210 nan 0.000 0.409 111 N N 0.598 119.233 118.700 -0.108 0.000 2.106 111 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 111 N C 1.862 177.359 175.510 -0.022 0.000 1.029 111 N CA 1.770 54.796 53.050 -0.040 0.000 0.848 111 N CB -0.625 37.853 38.487 -0.014 0.000 1.007 111 N HN 0.322 nan 8.380 nan 0.000 0.423 112 T N 1.623 116.161 114.554 -0.028 0.000 2.701 112 T HA 0.006 4.355 4.350 -0.000 0.000 0.263 112 T C 1.599 176.292 174.700 -0.011 0.000 1.040 112 T CA 0.850 62.945 62.100 -0.009 0.000 1.147 112 T CB -0.109 68.761 68.868 0.002 0.000 0.865 112 T HN 0.301 nan 8.240 nan 0.000 0.426 113 N N 0.512 119.191 118.700 -0.035 0.000 2.290 113 N HA 0.051 4.791 4.740 -0.000 0.000 0.179 113 N C 1.642 177.114 175.510 -0.062 0.000 1.016 113 N CA 0.722 53.741 53.050 -0.051 0.000 0.871 113 N CB 0.020 38.448 38.487 -0.099 0.000 0.987 113 N HN 0.186 nan 8.380 nan 0.000 0.431 114 L N 1.345 122.527 121.223 -0.069 0.000 2.347 114 L HA 0.168 4.508 4.340 -0.000 0.000 0.196 114 L C 2.111 178.992 176.870 0.017 0.000 1.072 114 L CA 1.349 56.160 54.840 -0.050 0.000 0.817 114 L CB -0.597 41.406 42.059 -0.093 0.000 1.029 114 L HN -0.192 nan 8.230 nan 0.000 0.478 115 K N -0.479 119.934 120.400 0.022 0.000 2.147 115 K HA -0.109 4.210 4.320 -0.000 0.000 0.205 115 K C 1.878 178.566 176.600 0.147 0.000 1.049 115 K CA 1.347 57.699 56.287 0.109 0.000 0.936 115 K CB -0.495 32.049 32.500 0.074 0.000 0.722 115 K HN 0.490 nan 8.250 nan 0.000 0.446 116 G N 0.590 109.430 108.800 0.066 0.000 2.440 116 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 116 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 116 G C 1.458 176.380 174.900 0.036 0.000 1.154 116 G CA 0.991 46.116 45.100 0.041 0.000 0.767 116 G HN 0.203 nan 8.290 nan 0.000 0.552 117 V N 0.560 120.502 119.914 0.047 0.000 2.295 117 V HA -0.135 3.984 4.120 -0.000 0.000 0.246 117 V C 2.316 178.450 176.094 0.066 0.000 1.049 117 V CA 1.849 64.173 62.300 0.041 0.000 1.024 117 V CB -0.688 31.153 31.823 0.031 0.000 0.648 117 V HN 0.396 nan 8.190 nan 0.000 0.447 118 F N 0.522 120.460 119.950 -0.020 0.000 2.043 118 F HA -0.235 4.292 4.527 -0.000 0.000 0.297 118 F C 2.044 177.840 175.800 -0.006 0.000 1.121 118 F CA 1.849 59.841 58.000 -0.014 0.000 1.199 118 F CB -0.614 38.376 39.000 -0.015 0.000 0.968 118 F HN 0.052 nan 8.300 nan 0.000 0.478 119 L N 0.354 121.417 121.223 -0.266 0.000 2.012 119 L HA -0.248 4.091 4.340 -0.000 0.000 0.210 119 L C 2.709 179.430 176.870 -0.249 0.000 1.073 119 L CA 1.709 56.338 54.840 -0.353 0.000 0.748 119 L CB -1.611 40.399 42.059 -0.082 0.000 0.891 119 L HN 0.389 nan 8.230 nan 0.000 0.431 120 C N -1.689 117.534 119.300 -0.129 0.000 2.440 120 C HA -0.111 4.349 4.460 -0.000 0.000 0.278 120 C C 2.691 177.635 174.990 -0.076 0.000 1.295 120 C CA 1.110 60.082 59.018 -0.077 0.000 1.738 120 C CB -1.005 26.713 27.740 -0.036 0.000 1.987 120 C HN 0.557 nan 8.230 nan 0.000 0.492 121 T N 0.796 115.294 114.554 -0.093 0.000 2.674 121 T HA -0.221 4.129 4.350 -0.000 0.000 0.265 121 T C 1.901 176.537 174.700 -0.107 0.000 1.039 121 T CA 1.626 63.683 62.100 -0.073 0.000 1.150 121 T CB -0.271 68.569 68.868 -0.047 0.000 0.864 121 T HN 0.608 nan 8.240 nan 0.000 0.427 122 K N 1.110 121.370 120.400 -0.233 0.000 2.044 122 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 122 K C 2.476 179.000 176.600 -0.126 0.000 1.049 122 K CA 1.450 57.589 56.287 -0.245 0.000 0.927 122 K CB -0.363 31.831 32.500 -0.510 0.000 0.713 122 K HN 0.287 nan 8.250 nan 0.000 0.443 123 A N 0.685 123.444 122.820 -0.101 0.000 1.933 123 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 123 A C 2.201 179.868 177.584 0.138 0.000 1.175 123 A CA 1.809 53.851 52.037 0.008 0.000 0.628 123 A CB -0.660 18.339 19.000 -0.002 0.000 0.814 123 A HN 0.339 nan 8.150 nan 0.000 0.444 124 V N -3.510 116.467 119.914 0.105 0.000 2.788 124 V HA -0.043 4.077 4.120 -0.000 0.000 0.251 124 V C 2.083 178.292 176.094 0.192 0.000 1.068 124 V CA 1.893 64.311 62.300 0.196 0.000 1.090 124 V CB -0.818 31.058 31.823 0.089 0.000 0.710 124 V HN 0.376 nan 8.190 nan 0.000 0.467 125 S N 2.341 118.083 115.700 0.070 0.000 2.393 125 S HA -0.354 4.116 4.470 -0.000 0.000 0.235 125 S C 2.154 176.745 174.600 -0.014 0.000 1.061 125 S CA 3.055 61.264 58.200 0.015 0.000 1.129 125 S CB -0.347 62.835 63.200 -0.030 0.000 1.011 125 S HN 0.910 nan 8.310 nan 0.000 0.436 126 R N 0.162 120.606 120.500 -0.094 0.000 2.148 126 R HA 0.147 4.487 4.340 -0.000 0.000 0.223 126 R C 1.763 177.901 176.300 -0.269 0.000 1.088 126 R CA 1.431 57.398 56.100 -0.221 0.000 0.985 126 R CB -1.306 28.801 30.300 -0.322 0.000 0.880 126 R HN 0.460 nan 8.270 nan 0.000 0.451 127 F N 0.821 120.760 119.950 -0.018 0.000 2.128 127 F HA 0.079 4.606 4.527 -0.000 0.000 0.295 127 F C 2.345 178.139 175.800 -0.011 0.000 1.100 127 F CA 1.244 59.238 58.000 -0.009 0.000 1.260 127 F CB -0.279 38.724 39.000 0.004 0.000 1.009 127 F HN -0.110 nan 8.300 nan 0.000 0.476 128 M N -0.824 118.880 119.600 0.175 0.000 2.156 128 M HA -0.198 4.282 4.480 -0.000 0.000 0.264 128 M C 2.242 178.551 176.300 0.015 0.000 1.067 128 M CA 1.563 56.925 55.300 0.102 0.000 1.131 128 M CB -0.454 32.207 32.600 0.102 0.000 1.368 128 M HN 0.182 nan 8.290 nan 0.000 0.416 129 M N -0.696 118.899 119.600 -0.008 0.000 2.117 129 M HA -0.207 4.273 4.480 -0.000 0.000 0.262 129 M C 2.349 178.611 176.300 -0.063 0.000 1.065 129 M CA 1.636 56.913 55.300 -0.038 0.000 1.114 129 M CB -0.614 31.959 32.600 -0.046 0.000 1.361 129 M HN 0.247 nan 8.290 nan 0.000 0.408 130 R N 1.109 121.567 120.500 -0.070 0.000 2.073 130 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 130 R C 2.227 178.471 176.300 -0.094 0.000 1.134 130 R CA 2.030 58.084 56.100 -0.077 0.000 0.952 130 R CB -0.288 29.965 30.300 -0.079 0.000 0.850 130 R HN 0.582 nan 8.270 nan 0.000 0.433 131 Q N 0.196 119.925 119.800 -0.118 0.000 2.436 131 Q HA -0.068 4.272 4.340 -0.000 0.000 0.209 131 Q C 0.060 175.786 176.000 -0.455 0.000 0.965 131 Q CA 0.626 56.269 55.803 -0.267 0.000 0.910 131 Q CB 0.085 28.660 28.738 -0.272 0.000 0.980 131 Q HN 0.237 nan 8.270 nan 0.000 0.491 132 R N 1.043 121.380 120.500 -0.271 0.000 3.423 132 R HA -0.162 4.178 4.340 -0.000 0.000 0.271 132 R C -1.202 175.006 176.300 -0.153 0.000 1.093 132 R CA 1.117 57.107 56.100 -0.183 0.000 0.730 132 R CB -2.174 28.049 30.300 -0.129 0.000 1.190 132 R HN 0.839 nan 8.270 nan 0.000 0.437 133 H N -3.332 115.748 119.070 0.017 0.000 3.024 133 H HA 0.756 5.312 4.556 -0.001 0.000 0.324 133 H C -0.123 175.215 175.328 0.016 0.000 1.347 133 H CA -0.652 55.404 56.048 0.013 0.000 1.182 133 H CB 1.174 30.943 29.762 0.012 0.000 1.889 133 H HN 0.277 nan 8.280 nan 0.000 0.528 134 G N 0.341 109.259 108.800 0.198 0.000 2.340 134 G HA2 0.495 4.455 3.960 -0.000 0.000 0.298 134 G HA3 0.495 4.455 3.960 -0.000 0.000 0.298 134 G C -1.896 173.031 174.900 0.044 0.000 1.498 134 G CA -1.269 43.899 45.100 0.114 0.000 0.847 134 G HN 0.550 nan 8.290 nan 0.000 0.594 135 R N 0.035 120.548 120.500 0.022 0.000 2.532 135 R HA 0.553 4.893 4.340 -0.000 0.000 0.297 135 R C -0.927 175.374 176.300 0.001 0.000 0.984 135 R CA -0.683 55.418 56.100 0.001 0.000 0.884 135 R CB 1.730 32.029 30.300 -0.001 0.000 1.182 135 R HN 0.530 nan 8.270 nan 0.000 0.442 136 I N 2.582 123.141 120.570 -0.017 0.000 2.406 136 I HA 0.381 4.550 4.170 -0.000 0.000 0.290 136 I C -0.062 176.032 176.117 -0.038 0.000 0.999 136 I CA -1.219 60.070 61.300 -0.018 0.000 1.124 136 I CB 2.298 40.285 38.000 -0.020 0.000 1.289 136 I HN 0.181 nan 8.210 nan 0.000 0.441 137 V N 6.246 126.154 119.914 -0.011 0.000 2.531 137 V HA 0.555 4.675 4.120 -0.000 0.000 0.301 137 V C -1.028 175.070 176.094 0.006 0.000 1.034 137 V CA -0.346 61.948 62.300 -0.010 0.000 0.865 137 V CB 1.816 33.676 31.823 0.062 0.000 0.995 137 V HN 0.679 nan 8.190 nan 0.000 0.424 138 N N 6.652 125.345 118.700 -0.013 0.000 2.421 138 N HA 0.511 5.251 4.740 -0.000 0.000 0.285 138 N C -0.715 174.803 175.510 0.013 0.000 1.027 138 N CA -0.458 52.590 53.050 -0.004 0.000 0.918 138 N CB 1.860 40.333 38.487 -0.023 0.000 1.152 138 N HN 0.610 nan 8.380 nan 0.000 0.485 139 I N 1.981 122.565 120.570 0.023 0.000 2.301 139 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 139 I C 1.087 177.209 176.117 0.009 0.000 1.046 139 I CA -0.503 60.818 61.300 0.036 0.000 1.282 139 I CB -0.183 37.848 38.000 0.052 0.000 1.409 139 I HN 0.463 nan 8.210 nan 0.000 0.484 140 A N 5.210 128.030 122.820 0.001 0.000 3.699 140 A HA 0.813 5.133 4.320 -0.000 0.000 0.167 140 A C 0.264 177.832 177.584 -0.026 0.000 1.780 140 A CA -0.194 51.817 52.037 -0.043 0.000 1.483 140 A CB 0.746 19.721 19.000 -0.042 0.000 1.720 140 A HN 0.599 nan 8.150 nan 0.000 0.671 141 S N -3.358 112.324 115.700 -0.030 0.000 2.580 141 S HA 0.302 4.772 4.470 -0.000 0.000 0.281 141 S C 0.125 174.729 174.600 0.006 0.000 1.129 141 S CA 0.076 58.293 58.200 0.028 0.000 0.862 141 S CB 1.079 64.345 63.200 0.110 0.000 1.090 141 S HN 1.025 nan 8.310 nan 0.000 0.451 142 V N 3.819 123.735 119.914 0.003 0.000 2.594 142 V HA -0.061 4.059 4.120 -0.000 0.000 0.253 142 V C 2.236 178.324 176.094 -0.011 0.000 1.069 142 V CA 2.259 64.543 62.300 -0.027 0.000 1.082 142 V CB -0.197 31.576 31.823 -0.084 0.000 0.680 142 V HN 0.736 nan 8.190 nan 0.000 0.469 143 V N 0.556 120.487 119.914 0.030 0.000 2.594 143 V HA -0.184 3.936 4.120 -0.000 0.000 0.253 143 V C 2.496 178.619 176.094 0.049 0.000 1.069 143 V CA 2.021 64.368 62.300 0.077 0.000 1.082 143 V CB -0.869 31.071 31.823 0.195 0.000 0.680 143 V HN 0.645 nan 8.190 nan 0.000 0.469 144 G N -0.891 107.911 108.800 0.004 0.000 2.470 144 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.220 144 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.220 144 G C 1.475 176.369 174.900 -0.010 0.000 1.121 144 G CA 1.220 46.303 45.100 -0.028 0.000 0.766 144 G HN 0.464 nan 8.290 nan 0.000 0.553 145 V N 0.841 120.753 119.914 -0.003 0.000 2.685 145 V HA -0.015 4.105 4.120 -0.000 0.000 0.244 145 V C 2.882 178.981 176.094 0.008 0.000 1.054 145 V CA 2.114 64.414 62.300 -0.001 0.000 1.076 145 V CB -0.043 31.777 31.823 -0.005 0.000 0.725 145 V HN 0.563 nan 8.190 nan 0.000 0.467 146 T N -2.959 111.603 114.554 0.014 0.000 2.990 146 T HA 0.484 4.833 4.350 -0.000 0.000 0.250 146 T C 1.111 175.833 174.700 0.036 0.000 1.041 146 T CA 0.580 62.692 62.100 0.021 0.000 1.010 146 T CB 0.617 69.495 68.868 0.016 0.000 1.003 146 T HN 1.095 nan 8.240 nan 0.000 0.499 147 G N 1.075 109.903 108.800 0.047 0.000 2.814 147 G HA2 0.068 4.028 3.960 -0.000 0.000 0.677 147 G HA3 0.068 4.028 3.960 -0.000 0.000 0.677 147 G C -0.866 174.083 174.900 0.083 0.000 1.429 147 G CA -0.403 44.736 45.100 0.065 0.000 0.868 147 G HN 0.809 nan 8.290 nan 0.000 0.553 148 N N 0.143 118.901 118.700 0.098 0.000 2.718 148 N HA 0.509 5.249 4.740 -0.000 0.000 0.260 148 N C -1.296 174.274 175.510 0.101 0.000 1.089 148 N CA -0.716 52.401 53.050 0.112 0.000 1.021 148 N CB 1.748 40.324 38.487 0.149 0.000 1.618 148 N HN 0.175 nan 8.380 nan 0.000 0.554 149 P HA -0.065 nan 4.420 nan 0.000 0.218 149 P C 1.003 178.344 177.300 0.069 0.000 1.152 149 P CA 1.393 64.534 63.100 0.069 0.000 0.857 149 P CB 0.170 31.904 31.700 0.057 0.000 0.787 150 G N -1.523 107.318 108.800 0.067 0.000 2.985 150 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.209 150 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.209 150 G C 0.686 175.631 174.900 0.074 0.000 1.165 150 G CA 0.051 45.184 45.100 0.056 0.000 0.776 150 G HN 0.343 nan 8.290 nan 0.000 0.541 151 Q N -0.321 119.543 119.800 0.107 0.000 2.227 151 Q HA 0.395 4.735 4.340 -0.000 0.000 0.332 151 Q C 1.523 177.632 176.000 0.181 0.000 0.878 151 Q CA -0.119 55.770 55.803 0.144 0.000 1.120 151 Q CB 1.269 30.108 28.738 0.169 0.000 1.315 151 Q HN 0.242 nan 8.270 nan 0.000 0.414 152 A N 1.894 124.825 122.820 0.185 0.000 1.892 152 A HA -0.298 4.021 4.320 -0.000 0.000 0.218 152 A C 1.932 179.690 177.584 0.289 0.000 1.188 152 A CA 2.410 54.591 52.037 0.240 0.000 0.631 152 A CB -0.434 18.719 19.000 0.255 0.000 0.822 152 A HN 0.610 nan 8.150 nan 0.000 0.447 153 N N -1.339 117.512 118.700 0.252 0.000 2.106 153 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 153 N C 1.658 177.102 175.510 -0.110 0.000 1.029 153 N CA 2.039 55.048 53.050 -0.068 0.000 0.848 153 N CB -0.955 37.503 38.487 -0.048 0.000 1.007 153 N HN 0.550 nan 8.380 nan 0.000 0.423 154 Y N 1.221 121.476 120.300 -0.075 0.000 2.220 154 Y HA 0.006 4.556 4.550 -0.000 0.000 0.291 154 Y C 2.340 178.217 175.900 -0.039 0.000 1.129 154 Y CA 0.974 59.037 58.100 -0.061 0.000 1.161 154 Y CB -0.232 38.220 38.460 -0.014 0.000 0.997 154 Y HN -0.079 nan 8.280 nan 0.000 0.522 155 V N 0.231 120.192 119.914 0.078 0.000 2.295 155 V HA -0.344 3.776 4.120 -0.000 0.000 0.246 155 V C 2.650 178.717 176.094 -0.045 0.000 1.049 155 V CA 1.870 64.181 62.300 0.018 0.000 1.024 155 V CB -1.573 30.307 31.823 0.095 0.000 0.648 155 V HN 0.534 nan 8.190 nan 0.000 0.447 156 A N -0.049 122.763 122.820 -0.014 0.000 1.908 156 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 156 A C 2.425 179.936 177.584 -0.121 0.000 1.181 156 A CA 2.348 54.373 52.037 -0.019 0.000 0.627 156 A CB -0.848 18.198 19.000 0.076 0.000 0.818 156 A HN 0.587 nan 8.150 nan 0.000 0.445 157 A N -0.506 122.179 122.820 -0.225 0.000 1.858 157 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 157 A C 2.077 179.527 177.584 -0.225 0.000 1.190 157 A CA 1.869 53.758 52.037 -0.247 0.000 0.617 157 A CB -0.342 18.483 19.000 -0.292 0.000 0.827 157 A HN 0.336 nan 8.150 nan 0.000 0.443 158 K N 0.003 120.221 120.400 -0.304 0.000 2.155 158 K HA 0.094 4.413 4.320 -0.000 0.000 0.203 158 K C 2.199 178.712 176.600 -0.145 0.000 1.052 158 K CA 1.218 57.345 56.287 -0.267 0.000 0.948 158 K CB -0.956 31.312 32.500 -0.386 0.000 0.728 158 K HN 0.441 nan 8.250 nan 0.000 0.448 159 A N 1.162 123.916 122.820 -0.109 0.000 1.902 159 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 159 A C 2.489 180.042 177.584 -0.052 0.000 1.181 159 A CA 2.123 54.125 52.037 -0.058 0.000 0.623 159 A CB -1.200 17.782 19.000 -0.030 0.000 0.818 159 A HN 0.357 nan 8.150 nan 0.000 0.443 160 G N -0.505 108.258 108.800 -0.062 0.000 2.440 160 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 160 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 160 G C 1.518 176.388 174.900 -0.050 0.000 1.154 160 G CA 1.320 46.389 45.100 -0.052 0.000 0.767 160 G HN 0.337 nan 8.290 nan 0.000 0.552 161 V N 1.073 120.948 119.914 -0.066 0.000 2.343 161 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 161 V C 2.787 178.856 176.094 -0.043 0.000 1.051 161 V CA 1.586 63.855 62.300 -0.052 0.000 1.036 161 V CB -0.351 31.430 31.823 -0.071 0.000 0.654 161 V HN 0.410 nan 8.190 nan 0.000 0.451 162 I N 0.558 121.100 120.570 -0.048 0.000 2.286 162 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 162 I C 2.542 178.638 176.117 -0.035 0.000 1.115 162 I CA 1.656 62.932 61.300 -0.040 0.000 1.392 162 I CB -0.818 37.160 38.000 -0.036 0.000 1.065 162 I HN 0.408 nan 8.210 nan 0.000 0.418 163 G N 0.832 109.614 108.800 -0.030 0.000 2.402 163 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 163 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 163 G C 1.612 176.500 174.900 -0.020 0.000 1.162 163 G CA 0.335 45.421 45.100 -0.024 0.000 0.777 163 G HN 0.226 nan 8.290 nan 0.000 0.539 164 L N 1.252 122.465 121.223 -0.016 0.000 2.083 164 L HA -0.010 4.330 4.340 -0.000 0.000 0.209 164 L C 2.854 179.722 176.870 -0.004 0.000 1.083 164 L CA 2.319 57.160 54.840 0.001 0.000 0.752 164 L CB -1.009 41.059 42.059 0.016 0.000 0.899 164 L HN 0.180 nan 8.230 nan 0.000 0.433 165 T N -0.447 114.093 114.554 -0.023 0.000 2.720 165 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 165 T C 1.873 176.544 174.700 -0.049 0.000 1.037 165 T CA 1.857 63.931 62.100 -0.043 0.000 1.144 165 T CB -0.115 68.716 68.868 -0.062 0.000 0.864 165 T HN 0.392 nan 8.240 nan 0.000 0.444 166 K N 0.385 120.760 120.400 -0.042 0.000 2.031 166 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 166 K C 2.672 179.253 176.600 -0.030 0.000 1.049 166 K CA 1.320 57.582 56.287 -0.041 0.000 0.939 166 K CB -0.347 32.132 32.500 -0.035 0.000 0.717 166 K HN 0.176 nan 8.250 nan 0.000 0.438 167 T N 0.997 115.540 114.554 -0.018 0.000 2.684 167 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 167 T C 2.071 176.768 174.700 -0.005 0.000 1.036 167 T CA 1.720 63.816 62.100 -0.007 0.000 1.148 167 T CB -0.198 68.674 68.868 0.005 0.000 0.863 167 T HN 0.155 nan 8.240 nan 0.000 0.436 168 S N 1.426 117.123 115.700 -0.004 0.000 2.356 168 S HA -0.041 4.429 4.470 -0.000 0.000 0.223 168 S C 2.607 177.193 174.600 -0.022 0.000 1.032 168 S CA 0.955 59.152 58.200 -0.005 0.000 1.005 168 S CB -0.668 62.529 63.200 -0.005 0.000 0.867 168 S HN 0.594 nan 8.310 nan 0.000 0.449 169 A N 1.955 124.752 122.820 -0.039 0.000 1.892 169 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 169 A C 2.077 179.635 177.584 -0.043 0.000 1.188 169 A CA 1.839 53.843 52.037 -0.054 0.000 0.631 169 A CB -0.526 18.428 19.000 -0.076 0.000 0.822 169 A HN 0.479 nan 8.150 nan 0.000 0.447 170 K N -0.682 119.697 120.400 -0.035 0.000 2.097 170 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 170 K C 1.970 178.559 176.600 -0.019 0.000 1.050 170 K CA 1.440 57.710 56.287 -0.028 0.000 0.938 170 K CB -0.140 32.346 32.500 -0.023 0.000 0.718 170 K HN 0.602 nan 8.250 nan 0.000 0.442 171 E N 0.120 120.312 120.200 -0.013 0.000 2.208 171 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 171 E C 1.164 177.758 176.600 -0.010 0.000 0.988 171 E CA 0.607 57.003 56.400 -0.007 0.000 0.828 171 E CB 0.265 29.966 29.700 0.001 0.000 0.763 171 E HN 0.073 nan 8.360 nan 0.000 0.478 172 L N -0.397 120.819 121.223 -0.013 0.000 2.616 172 L HA 0.209 4.549 4.340 -0.000 0.000 0.229 172 L C 1.937 178.800 176.870 -0.010 0.000 1.110 172 L CA 0.382 55.216 54.840 -0.011 0.000 0.884 172 L CB -0.426 41.627 42.059 -0.010 0.000 1.115 172 L HN -0.036 nan 8.230 nan 0.000 0.481 173 A N -0.096 122.715 122.820 -0.015 0.000 2.024 173 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 173 A C 2.415 179.997 177.584 -0.003 0.000 1.164 173 A CA 1.814 53.843 52.037 -0.014 0.000 0.643 173 A CB -0.558 18.428 19.000 -0.023 0.000 0.806 173 A HN 0.521 nan 8.150 nan 0.000 0.451 174 S N -1.100 114.597 115.700 -0.005 0.000 2.474 174 S HA -0.038 4.432 4.470 -0.000 0.000 0.235 174 S C 1.250 175.848 174.600 -0.003 0.000 0.997 174 S CA 0.738 58.937 58.200 -0.003 0.000 0.949 174 S CB -0.082 63.114 63.200 -0.007 0.000 0.766 174 S HN 0.487 nan 8.310 nan 0.000 0.517 175 R N 1.123 121.620 120.500 -0.004 0.000 2.690 175 R HA 0.281 4.621 4.340 -0.000 0.000 0.419 175 R C -0.602 175.702 176.300 0.007 0.000 1.090 175 R CA -0.181 55.915 56.100 -0.008 0.000 1.064 175 R CB -0.430 29.857 30.300 -0.022 0.000 1.391 175 R HN 0.327 nan 8.270 nan 0.000 0.586 176 N N 0.727 119.438 118.700 0.019 0.000 2.754 176 N HA -0.190 4.550 4.740 -0.000 0.000 0.248 176 N C -0.483 175.056 175.510 0.048 0.000 1.093 176 N CA 0.877 53.950 53.050 0.038 0.000 0.699 176 N CB -1.617 36.903 38.487 0.055 0.000 1.016 176 N HN 0.392 nan 8.380 nan 0.000 0.552 177 I N 0.502 121.088 120.570 0.027 0.000 2.359 177 I HA 0.254 4.424 4.170 -0.000 0.000 0.294 177 I C 0.952 177.066 176.117 -0.006 0.000 0.987 177 I CA -0.564 60.750 61.300 0.023 0.000 1.225 177 I CB 1.633 39.645 38.000 0.020 0.000 1.366 177 I HN 0.103 nan 8.210 nan 0.000 0.466 178 T N 3.323 117.866 114.554 -0.018 0.000 2.902 178 T HA 0.764 5.114 4.350 -0.000 0.000 0.283 178 T C -0.543 174.110 174.700 -0.079 0.000 1.009 178 T CA -0.686 61.380 62.100 -0.058 0.000 1.051 178 T CB 1.739 70.565 68.868 -0.069 0.000 0.999 178 T HN 0.245 nan 8.240 nan 0.000 0.474 179 V N 3.642 123.487 119.914 -0.115 0.000 2.524 179 V HA 0.566 4.686 4.120 -0.000 0.000 0.297 179 V C -0.740 175.231 176.094 -0.205 0.000 1.035 179 V CA -0.905 61.319 62.300 -0.127 0.000 0.867 179 V CB 1.469 33.244 31.823 -0.080 0.000 1.004 179 V HN 0.990 nan 8.190 nan 0.000 0.426 180 N N 2.036 120.565 118.700 -0.285 0.000 2.571 180 N HA 0.866 5.606 4.740 -0.000 0.000 0.273 180 N C -0.865 174.467 175.510 -0.297 0.000 1.340 180 N CA -0.478 52.305 53.050 -0.444 0.000 0.789 180 N CB 2.826 40.676 38.487 -1.062 0.000 1.514 180 N HN 0.784 nan 8.380 nan 0.000 0.499 181 A N 0.700 123.377 122.820 -0.238 0.000 2.386 181 A HA 0.754 5.073 4.320 -0.000 0.000 0.311 181 A C -0.894 176.723 177.584 0.055 0.000 1.068 181 A CA -0.502 51.495 52.037 -0.067 0.000 0.743 181 A CB 0.789 19.761 19.000 -0.046 0.000 1.258 181 A HN 0.565 nan 8.150 nan 0.000 0.429 182 I N 1.564 122.202 120.570 0.114 0.000 2.378 182 I HA 0.525 4.695 4.170 -0.000 0.000 0.291 182 I C 0.509 176.678 176.117 0.086 0.000 0.992 182 I CA -0.157 61.239 61.300 0.160 0.000 1.154 182 I CB 2.074 40.190 38.000 0.192 0.000 1.315 182 I HN 0.701 nan 8.210 nan 0.000 0.448 183 A N 8.453 131.316 122.820 0.072 0.000 2.412 183 A HA 0.675 4.995 4.320 -0.000 0.000 0.334 183 A C -2.586 175.020 177.584 0.037 0.000 1.419 183 A CA -1.567 50.494 52.037 0.040 0.000 0.930 183 A CB -0.272 18.740 19.000 0.021 0.000 1.149 183 A HN 0.317 nan 8.150 nan 0.000 0.515 184 P HA 0.263 nan 4.420 nan 0.000 0.272 184 P C 0.900 178.209 177.300 0.015 0.000 1.223 184 P CA 0.268 63.397 63.100 0.048 0.000 0.784 184 P CB 1.238 32.985 31.700 0.079 0.000 0.923 185 G N 1.149 109.939 108.800 -0.017 0.000 3.137 185 G HA2 0.263 4.223 3.960 -0.000 0.000 0.163 185 G HA3 0.263 4.223 3.960 -0.000 0.000 0.163 185 G C -0.876 174.009 174.900 -0.024 0.000 1.602 185 G CA -0.201 44.807 45.100 -0.153 0.000 1.067 185 G HN 0.319 nan 8.290 nan 0.000 0.568 186 F N 1.369 121.402 119.950 0.139 0.000 2.368 186 F HA 0.455 4.982 4.527 -0.000 0.000 0.362 186 F C 0.097 175.993 175.800 0.160 0.000 1.137 186 F CA -1.411 56.680 58.000 0.151 0.000 1.161 186 F CB 0.702 39.879 39.000 0.295 0.000 1.265 186 F HN -0.133 nan 8.300 nan 0.000 0.530 187 I N 2.770 123.484 120.570 0.240 0.000 2.377 187 I HA 0.295 4.465 4.170 -0.000 0.000 0.293 187 I C 1.327 177.470 176.117 0.043 0.000 0.987 187 I CA -0.633 60.753 61.300 0.144 0.000 1.185 187 I CB 1.145 39.208 38.000 0.104 0.000 1.341 187 I HN 0.592 nan 8.210 nan 0.000 0.455 188 A N 4.841 127.688 122.820 0.045 0.000 1.958 188 A HA -0.228 4.092 4.320 -0.000 0.000 0.221 188 A C 2.015 179.568 177.584 -0.051 0.000 1.178 188 A CA 2.740 54.758 52.037 -0.031 0.000 0.642 188 A CB -0.954 18.067 19.000 0.036 0.000 0.816 188 A HN 0.836 nan 8.150 nan 0.000 0.453 189 T N -3.018 111.528 114.554 -0.013 0.000 3.035 189 T HA -0.051 4.299 4.350 -0.000 0.000 0.268 189 T C 1.028 175.711 174.700 -0.028 0.000 1.109 189 T CA 1.248 63.339 62.100 -0.016 0.000 1.119 189 T CB -0.233 68.638 68.868 0.005 0.000 0.900 189 T HN 0.340 nan 8.240 nan 0.000 0.503 190 D N 0.824 121.206 120.400 -0.030 0.000 2.355 190 D HA 0.196 4.836 4.640 -0.000 0.000 0.218 190 D C 1.054 177.296 176.300 -0.097 0.000 1.004 190 D CA 0.499 54.477 54.000 -0.038 0.000 0.880 190 D CB -0.008 40.797 40.800 0.008 0.000 0.911 190 D HN 0.476 nan 8.370 nan 0.000 0.528 191 M N -0.617 118.899 119.600 -0.141 0.000 2.685 191 M HA 0.093 4.573 4.480 -0.000 0.000 0.355 191 M C 1.371 177.569 176.300 -0.170 0.000 1.197 191 M CA -0.056 55.114 55.300 -0.217 0.000 0.947 191 M CB 0.892 33.265 32.600 -0.378 0.000 1.346 191 M HN -0.272 nan 8.290 nan 0.000 0.516 192 T N 0.702 115.188 114.554 -0.115 0.000 2.665 192 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 192 T C 1.338 175.987 174.700 -0.085 0.000 1.035 192 T CA 1.653 63.702 62.100 -0.086 0.000 1.151 192 T CB -0.051 68.781 68.868 -0.060 0.000 0.862 192 T HN 0.404 nan 8.240 nan 0.000 0.438 193 D N 0.597 120.943 120.400 -0.090 0.000 2.289 193 D HA 0.036 4.676 4.640 -0.000 0.000 0.207 193 D C 0.575 176.819 176.300 -0.093 0.000 0.966 193 D CA 0.217 54.170 54.000 -0.080 0.000 0.868 193 D CB -0.067 40.690 40.800 -0.071 0.000 0.943 193 D HN 0.165 nan 8.370 nan 0.000 0.514 194 V N 3.336 123.173 119.914 -0.129 0.000 2.399 194 V HA -0.089 4.031 4.120 -0.000 0.000 0.245 194 V C 1.534 177.559 176.094 -0.114 0.000 1.089 194 V CA 0.278 62.492 62.300 -0.144 0.000 1.196 194 V CB 0.259 31.947 31.823 -0.225 0.000 1.221 194 V HN 0.160 nan 8.190 nan 0.000 0.482 195 L N 2.072 123.248 121.223 -0.078 0.000 2.425 195 L HA 0.234 4.574 4.340 -0.000 0.000 0.215 195 L C 1.099 177.945 176.870 -0.040 0.000 1.065 195 L CA 0.801 55.609 54.840 -0.054 0.000 0.842 195 L CB -0.132 41.902 42.059 -0.042 0.000 1.033 195 L HN 0.639 nan 8.230 nan 0.000 0.474 196 D N 0.691 121.067 120.400 -0.040 0.000 2.412 196 D HA -0.091 4.549 4.640 -0.000 0.000 0.257 196 D C 1.289 177.579 176.300 -0.017 0.000 1.217 196 D CA 0.242 54.226 54.000 -0.026 0.000 0.897 196 D CB 0.810 41.594 40.800 -0.027 0.000 1.132 196 D HN 0.022 nan 8.370 nan 0.000 0.493 197 E N 2.713 122.910 120.200 -0.005 0.000 2.338 197 E HA -0.161 4.188 4.350 -0.000 0.000 0.197 197 E C 1.140 177.749 176.600 0.016 0.000 1.007 197 E CA 0.516 56.922 56.400 0.010 0.000 0.849 197 E CB 0.038 29.745 29.700 0.012 0.000 0.774 197 E HN 0.596 nan 8.360 nan 0.000 0.506 198 N N -0.075 118.629 118.700 0.006 0.000 2.250 198 N HA -0.076 4.663 4.740 -0.000 0.000 0.181 198 N C 1.652 177.168 175.510 0.009 0.000 1.017 198 N CA 0.363 53.418 53.050 0.009 0.000 0.866 198 N CB 0.155 38.644 38.487 0.004 0.000 0.985 198 N HN -0.048 nan 8.380 nan 0.000 0.429 199 I N 1.459 122.027 120.570 -0.004 0.000 2.163 199 I HA -0.202 3.968 4.170 -0.000 0.000 0.240 199 I C 2.119 178.235 176.117 -0.002 0.000 1.081 199 I CA 1.236 62.526 61.300 -0.016 0.000 1.353 199 I CB -0.370 37.601 38.000 -0.048 0.000 1.054 199 I HN 0.062 nan 8.210 nan 0.000 0.407 200 K N 0.297 120.705 120.400 0.012 0.000 2.034 200 K HA -0.286 4.034 4.320 -0.000 0.000 0.214 200 K C 2.197 178.893 176.600 0.160 0.000 1.051 200 K CA 1.982 58.338 56.287 0.115 0.000 0.931 200 K CB -0.495 32.080 32.500 0.125 0.000 0.715 200 K HN 0.382 nan 8.250 nan 0.000 0.446 201 A N 1.512 124.382 122.820 0.084 0.000 1.917 201 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 201 A C 1.929 179.542 177.584 0.048 0.000 1.182 201 A CA 1.721 53.789 52.037 0.051 0.000 0.633 201 A CB -0.338 18.680 19.000 0.030 0.000 0.819 201 A HN 0.263 nan 8.150 nan 0.000 0.448 202 E N -0.586 119.645 120.200 0.052 0.000 2.158 202 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 202 E C 2.078 178.735 176.600 0.094 0.000 0.982 202 E CA 0.903 57.336 56.400 0.056 0.000 0.823 202 E CB -0.397 29.329 29.700 0.043 0.000 0.766 202 E HN 0.731 nan 8.360 nan 0.000 0.468 203 M N 0.056 119.725 119.600 0.115 0.000 2.117 203 M HA -0.167 4.312 4.480 -0.000 0.000 0.262 203 M C 2.228 178.689 176.300 0.268 0.000 1.065 203 M CA 1.032 56.457 55.300 0.210 0.000 1.114 203 M CB -0.202 32.436 32.600 0.063 0.000 1.361 203 M HN 0.065 nan 8.290 nan 0.000 0.408 204 L N 0.408 121.694 121.223 0.105 0.000 2.109 204 L HA -0.102 4.237 4.340 -0.000 0.000 0.207 204 L C 2.184 179.024 176.870 -0.049 0.000 1.086 204 L CA 1.746 56.513 54.840 -0.123 0.000 0.760 204 L CB -0.484 41.422 42.059 -0.256 0.000 0.910 204 L HN 0.135 nan 8.230 nan 0.000 0.437 205 K N -1.023 119.380 120.400 0.005 0.000 2.211 205 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 205 K C 1.689 178.305 176.600 0.028 0.000 1.047 205 K CA 0.898 57.191 56.287 0.011 0.000 0.935 205 K CB -0.208 32.305 32.500 0.023 0.000 0.728 205 K HN 0.190 nan 8.250 nan 0.000 0.452 206 L N 0.655 121.919 121.223 0.069 0.000 2.551 206 L HA 0.037 4.376 4.340 -0.000 0.000 0.228 206 L C 0.685 177.577 176.870 0.037 0.000 1.153 206 L CA 1.048 55.932 54.840 0.073 0.000 0.851 206 L CB -0.187 41.957 42.059 0.141 0.000 0.959 206 L HN 0.055 nan 8.230 nan 0.000 0.451 207 I N -0.106 120.475 120.570 0.019 0.000 2.354 207 I HA 0.183 4.352 4.170 -0.000 0.000 0.286 207 I C -1.324 174.775 176.117 -0.030 0.000 1.007 207 I CA -1.586 59.708 61.300 -0.012 0.000 1.167 207 I CB 1.542 39.528 38.000 -0.023 0.000 1.320 207 I HN -0.126 nan 8.210 nan 0.000 0.458 208 P HA -0.187 nan 4.420 nan 0.000 0.216 208 P C 1.476 178.756 177.300 -0.033 0.000 1.150 208 P CA 1.013 64.097 63.100 -0.026 0.000 0.837 208 P CB 0.296 31.984 31.700 -0.020 0.000 0.786 209 A N 0.137 122.935 122.820 -0.036 0.000 2.125 209 A HA 0.180 4.500 4.320 -0.000 0.000 0.219 209 A C 1.465 179.013 177.584 -0.059 0.000 1.156 209 A CA 1.275 53.288 52.037 -0.040 0.000 0.671 209 A CB -1.421 17.559 19.000 -0.032 0.000 0.794 209 A HN 0.206 nan 8.150 nan 0.000 0.459 210 A N -1.769 121.002 122.820 -0.081 0.000 2.872 210 A HA -0.153 4.167 4.320 -0.000 0.000 0.273 210 A C 0.247 177.728 177.584 -0.172 0.000 1.442 210 A CA 1.519 53.488 52.037 -0.114 0.000 0.801 210 A CB -2.446 16.508 19.000 -0.076 0.000 1.031 210 A HN 1.760 nan 8.150 nan 0.000 0.582 211 Q N -2.093 117.580 119.800 -0.212 0.000 2.594 211 Q HA 0.733 5.073 4.340 -0.000 0.000 0.278 211 Q C -0.647 175.214 176.000 -0.231 0.000 0.961 211 Q CA -1.085 54.567 55.803 -0.251 0.000 0.844 211 Q CB 0.797 29.480 28.738 -0.093 0.000 1.475 211 Q HN 0.526 nan 8.270 nan 0.000 0.389 212 F N 0.729 120.715 119.950 0.061 0.000 2.410 212 F HA 0.584 5.111 4.527 -0.000 0.000 0.334 212 F C 1.418 177.254 175.800 0.060 0.000 1.134 212 F CA 0.436 58.487 58.000 0.085 0.000 1.227 212 F CB 0.938 39.986 39.000 0.081 0.000 1.194 212 F HN 0.766 nan 8.300 nan 0.000 0.571 213 G N 0.653 109.620 108.800 0.277 0.000 2.588 213 G HA2 0.462 4.422 3.960 -0.000 0.000 0.281 213 G HA3 0.462 4.422 3.960 -0.000 0.000 0.281 213 G C -1.114 173.865 174.900 0.132 0.000 1.236 213 G CA -0.593 44.599 45.100 0.154 0.000 0.969 213 G HN 0.723 nan 8.290 nan 0.000 0.504 214 E N -1.585 118.665 120.200 0.084 0.000 2.336 214 E HA 0.592 4.942 4.350 -0.000 0.000 0.267 214 E C 0.797 177.428 176.600 0.051 0.000 0.906 214 E CA -0.482 55.956 56.400 0.064 0.000 0.781 214 E CB 1.785 31.515 29.700 0.049 0.000 1.261 214 E HN 0.398 nan 8.360 nan 0.000 0.436 215 A N 1.264 124.110 122.820 0.042 0.000 1.978 215 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 215 A C 2.088 179.693 177.584 0.034 0.000 1.170 215 A CA 2.026 54.087 52.037 0.039 0.000 0.636 215 A CB -0.692 18.328 19.000 0.032 0.000 0.810 215 A HN 0.647 nan 8.150 nan 0.000 0.448 216 Q N 0.377 120.194 119.800 0.028 0.000 2.170 216 Q HA -0.171 4.169 4.340 -0.000 0.000 0.203 216 Q C 1.257 177.267 176.000 0.017 0.000 0.976 216 Q CA 1.920 57.735 55.803 0.020 0.000 0.858 216 Q CB -0.381 28.366 28.738 0.015 0.000 0.907 216 Q HN 0.647 nan 8.270 nan 0.000 0.433 217 D N -0.453 119.960 120.400 0.020 0.000 2.144 217 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 217 D C 1.591 177.900 176.300 0.015 0.000 0.984 217 D CA 1.001 55.008 54.000 0.013 0.000 0.834 217 D CB 0.032 40.844 40.800 0.021 0.000 0.955 217 D HN 0.309 nan 8.370 nan 0.000 0.465 218 I N 1.149 121.738 120.570 0.032 0.000 2.233 218 I HA -0.112 4.057 4.170 -0.000 0.000 0.243 218 I C 2.558 178.701 176.117 0.044 0.000 1.093 218 I CA 0.490 61.816 61.300 0.043 0.000 1.380 218 I CB -1.466 36.567 38.000 0.056 0.000 1.067 218 I HN -0.138 nan 8.210 nan 0.000 0.413 219 A N 1.041 123.883 122.820 0.037 0.000 1.940 219 A HA -0.233 4.086 4.320 -0.000 0.000 0.219 219 A C 2.202 179.804 177.584 0.030 0.000 1.176 219 A CA 1.823 53.881 52.037 0.036 0.000 0.631 219 A CB -0.851 18.165 19.000 0.028 0.000 0.814 219 A HN 0.452 nan 8.150 nan 0.000 0.446 220 N N 0.073 118.782 118.700 0.014 0.000 2.166 220 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 220 N C 1.908 177.413 175.510 -0.008 0.000 1.019 220 N CA 1.393 54.442 53.050 -0.001 0.000 0.856 220 N CB -0.208 38.265 38.487 -0.023 0.000 0.993 220 N HN 0.450 nan 8.380 nan 0.000 0.426 221 A N 0.479 123.288 122.820 -0.019 0.000 1.897 221 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 221 A C 2.498 180.091 177.584 0.014 0.000 1.181 221 A CA 0.875 52.877 52.037 -0.058 0.000 0.620 221 A CB -0.644 18.334 19.000 -0.037 0.000 0.821 221 A HN 0.114 nan 8.150 nan 0.000 0.443 222 V N -0.193 119.775 119.914 0.091 0.000 2.343 222 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 222 V C 2.744 178.916 176.094 0.129 0.000 1.051 222 V CA 2.517 64.909 62.300 0.154 0.000 1.036 222 V CB -1.172 30.719 31.823 0.114 0.000 0.654 222 V HN 0.590 nan 8.190 nan 0.000 0.451 223 T N 0.007 114.612 114.554 0.084 0.000 2.788 223 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 223 T C 1.641 176.390 174.700 0.081 0.000 1.044 223 T CA 1.882 64.022 62.100 0.068 0.000 1.139 223 T CB -0.377 68.521 68.868 0.049 0.000 0.867 223 T HN 0.493 nan 8.240 nan 0.000 0.454 224 F N 1.078 120.973 119.950 -0.091 0.000 2.102 224 F HA -0.010 4.517 4.527 -0.000 0.000 0.298 224 F C 1.735 177.493 175.800 -0.069 0.000 1.105 224 F CA 1.106 59.020 58.000 -0.144 0.000 1.239 224 F CB -0.638 38.187 39.000 -0.291 0.000 0.991 224 F HN 0.189 nan 8.300 nan 0.000 0.474 225 F N 0.105 119.997 119.950 -0.096 0.000 2.234 225 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 225 F C 2.514 178.222 175.800 -0.154 0.000 1.087 225 F CA 0.499 58.384 58.000 -0.192 0.000 1.340 225 F CB -0.618 38.364 39.000 -0.030 0.000 1.031 225 F HN 0.087 nan 8.300 nan 0.000 0.500 226 A N -0.273 122.604 122.820 0.095 0.000 2.168 226 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 226 A C 1.317 178.888 177.584 -0.022 0.000 1.152 226 A CA 0.766 52.823 52.037 0.032 0.000 0.716 226 A CB -0.802 18.218 19.000 0.034 0.000 0.794 226 A HN 0.298 nan 8.150 nan 0.000 0.465 227 S N -0.566 115.098 115.700 -0.061 0.000 2.632 227 S HA 0.257 4.727 4.470 -0.000 0.000 0.271 227 S C 0.236 174.785 174.600 -0.085 0.000 1.260 227 S CA -0.213 57.943 58.200 -0.073 0.000 1.010 227 S CB 0.924 64.079 63.200 -0.075 0.000 0.965 227 S HN 0.248 nan 8.310 nan 0.000 0.534 228 D N 1.189 121.551 120.400 -0.063 0.000 2.178 228 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 228 D C 1.835 178.107 176.300 -0.046 0.000 0.980 228 D CA 1.411 55.382 54.000 -0.049 0.000 0.842 228 D CB -0.270 40.507 40.800 -0.038 0.000 0.948 228 D HN 0.652 nan 8.370 nan 0.000 0.472 229 Q N -0.010 119.753 119.800 -0.061 0.000 2.230 229 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 229 Q C 1.649 177.606 176.000 -0.072 0.000 0.963 229 Q CA 0.878 56.655 55.803 -0.043 0.000 0.866 229 Q CB -0.065 28.665 28.738 -0.013 0.000 0.931 229 Q HN 0.205 nan 8.270 nan 0.000 0.452 230 S N 0.424 116.008 115.700 -0.192 0.000 2.803 230 S HA 0.013 4.483 4.470 -0.000 0.000 0.228 230 S C 1.239 175.811 174.600 -0.047 0.000 0.953 230 S CA -0.249 57.811 58.200 -0.232 0.000 0.983 230 S CB -0.254 62.583 63.200 -0.605 0.000 0.784 230 S HN 0.402 nan 8.310 nan 0.000 0.498 231 K N -0.268 120.135 120.400 0.004 0.000 2.211 231 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 231 K C 1.180 177.855 176.600 0.126 0.000 1.047 231 K CA 1.198 57.517 56.287 0.052 0.000 0.935 231 K CB -0.539 31.997 32.500 0.060 0.000 0.728 231 K HN 0.508 nan 8.250 nan 0.000 0.452 232 Y N 1.606 121.902 120.300 -0.005 0.000 2.493 232 Y HA 0.356 4.906 4.550 -0.000 0.000 0.275 232 Y C -0.151 175.761 175.900 0.021 0.000 1.183 232 Y CA -1.221 56.885 58.100 0.009 0.000 1.258 232 Y CB 0.310 38.781 38.460 0.018 0.000 1.108 232 Y HN -0.077 nan 8.280 nan 0.000 0.521 233 I N 0.519 121.093 120.570 0.008 0.000 2.355 233 I HA 0.318 4.488 4.170 -0.000 0.000 0.288 233 I C -0.052 176.003 176.117 -0.103 0.000 0.999 233 I CA -0.337 60.953 61.300 -0.016 0.000 1.163 233 I CB 1.597 39.690 38.000 0.155 0.000 1.316 233 I HN -0.144 nan 8.210 nan 0.000 0.454 234 T N 3.485 117.948 114.554 -0.151 0.000 2.923 234 T HA 0.560 4.909 4.350 -0.000 0.000 0.311 234 T C 0.429 175.038 174.700 -0.152 0.000 1.183 234 T CA 0.327 62.328 62.100 -0.166 0.000 1.020 234 T CB 1.555 70.340 68.868 -0.139 0.000 1.165 234 T HN 0.955 nan 8.240 nan 0.000 0.482 235 G N 2.649 111.354 108.800 -0.158 0.000 2.148 235 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.254 235 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.254 235 G C -0.060 174.772 174.900 -0.113 0.000 0.981 235 G CA 0.149 45.177 45.100 -0.121 0.000 0.670 235 G HN 0.703 nan 8.290 nan 0.000 0.528 236 Q N 0.175 119.884 119.800 -0.153 0.000 2.214 236 Q HA 0.677 5.016 4.340 -0.000 0.000 0.251 236 Q C -0.175 175.766 176.000 -0.099 0.000 0.936 236 Q CA -0.047 55.699 55.803 -0.095 0.000 0.894 236 Q CB 1.592 30.308 28.738 -0.037 0.000 1.252 236 Q HN 0.220 nan 8.270 nan 0.000 0.448 237 T N 1.855 116.402 114.554 -0.011 0.000 2.809 237 T HA 0.450 4.800 4.350 -0.000 0.000 0.284 237 T C -0.798 173.961 174.700 0.098 0.000 0.992 237 T CA -0.531 61.585 62.100 0.027 0.000 0.957 237 T CB 0.772 69.645 68.868 0.009 0.000 0.942 237 T HN 0.270 nan 8.240 nan 0.000 0.439 238 L N 4.407 125.738 121.223 0.180 0.000 2.298 238 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 238 L C -0.638 176.299 176.870 0.112 0.000 1.013 238 L CA -0.616 54.336 54.840 0.186 0.000 0.824 238 L CB 0.768 43.009 42.059 0.303 0.000 1.221 238 L HN 0.413 nan 8.230 nan 0.000 0.418 239 N N 4.177 122.913 118.700 0.060 0.000 2.470 239 N HA 0.237 4.976 4.740 -0.000 0.000 0.268 239 N C -0.871 174.650 175.510 0.019 0.000 1.136 239 N CA -0.129 52.938 53.050 0.029 0.000 0.961 239 N CB 1.543 40.033 38.487 0.005 0.000 1.067 239 N HN 0.365 nan 8.380 nan 0.000 0.468 240 V N 2.699 122.624 119.914 0.018 0.000 2.266 240 V HA 0.222 4.342 4.120 -0.000 0.000 0.271 240 V C -0.122 175.974 176.094 0.004 0.000 1.032 240 V CA -0.509 61.796 62.300 0.009 0.000 0.806 240 V CB 0.564 32.399 31.823 0.020 0.000 1.052 240 V HN 0.749 nan 8.190 nan 0.000 0.449 241 D N 1.958 122.351 120.400 -0.012 0.000 2.583 241 D HA 0.154 4.793 4.640 -0.000 0.000 0.282 241 D C 1.181 177.465 176.300 -0.027 0.000 1.485 241 D CA 0.378 54.358 54.000 -0.032 0.000 0.834 241 D CB 0.152 40.906 40.800 -0.077 0.000 1.258 241 D HN 0.677 nan 8.370 nan 0.000 0.470 242 G N 0.346 109.138 108.800 -0.013 0.000 2.168 242 G HA2 0.001 3.961 3.960 -0.000 0.000 0.257 242 G HA3 0.001 3.961 3.960 -0.000 0.000 0.257 242 G C 1.243 176.128 174.900 -0.024 0.000 0.997 242 G CA 0.783 45.874 45.100 -0.016 0.000 0.708 242 G HN 1.513 nan 8.290 nan 0.000 0.520 243 G N -1.407 107.376 108.800 -0.028 0.000 2.141 243 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.231 243 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.231 243 G C 0.974 175.856 174.900 -0.031 0.000 0.984 243 G CA 1.307 46.391 45.100 -0.026 0.000 0.660 243 G HN 1.317 nan 8.290 nan 0.000 0.525 244 M N -0.263 119.309 119.600 -0.047 0.000 2.099 244 M HA 0.178 4.658 4.480 -0.000 0.000 0.262 244 M C 0.618 176.886 176.300 -0.052 0.000 1.067 244 M CA 1.793 57.057 55.300 -0.060 0.000 1.124 244 M CB 0.211 32.735 32.600 -0.126 0.000 1.353 244 M HN 0.125 nan 8.290 nan 0.000 0.410 245 V N 1.947 121.829 119.914 -0.054 0.000 2.326 245 V HA 0.384 4.503 4.120 -0.000 0.000 0.281 245 V C -0.289 175.792 176.094 -0.021 0.000 1.015 245 V CA -0.363 61.915 62.300 -0.036 0.000 0.823 245 V CB 1.221 33.019 31.823 -0.041 0.000 1.009 245 V HN 0.363 nan 8.190 nan 0.000 0.436 246 M N 0.000 119.592 119.600 -0.014 0.000 2.572 246 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 246 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 246 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 246 M HN 0.000 nan 8.290 nan 0.000 0.411