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 3l75_1_N DATA FIRST_RESID 3 DATA SEQUENCE TYAQTLQNIP ETNVTTLDNG LRVASEESSQ PTCTVGVWIG AGSRYENEKN DATA SEQUENCE NGAGYFVEHL AFKGTKKRPC AAFEKEVESM GAHFNGYTSR EQTAFYIKAL DATA SEQUENCE SKDMPKVVEL LADVVQNCAL EESQIEKERG VILQELKEMD NDMTNVTFDY DATA SEQUENCE LHATAFQGTA LARTVEGTTE NIKHLTRADL ASYIDTHFKA PRMVLAAAGG DATA SEQUENCE ISHKELVDAA RQHFSGVSFT YKEDAVPILP RCRFTGSEIR ARDDALPVAH DATA SEQUENCE VALAVEGPGW ADPDNVVLHV ANAIIGRYDR TFGGGKHLSS RLAALAVEHK DATA SEQUENCE LCHSFQTFNT SYSDTGLFGF HFVADPLSID DMMFCAQGEW MRLCTSTTES DATA SEQUENCE EVKRAKNHLR SAMVAQLDGT TPVCETIGSH LLNYGRRISL EEWDSRISAV DATA SEQUENCE DARMVRDVCS KYIYDKCPAL AAVGPIEQLL DYNRIRSGMY WI 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.762 174.700 0.104 0.000 1.109 3 T CA 0.000 62.144 62.100 0.072 0.000 1.349 3 T CB 0.000 68.909 68.868 0.068 0.000 0.612 4 Y N 1.724 122.028 120.300 0.008 0.000 2.092 4 Y HA 0.238 4.788 4.550 0.000 0.000 0.282 4 Y C 2.830 178.736 175.900 0.011 0.000 1.126 4 Y CA 3.037 61.143 58.100 0.010 0.000 1.111 4 Y CB -1.119 37.349 38.460 0.013 0.000 0.987 4 Y HN 0.917 nan 8.280 nan 0.000 0.489 5 A N 0.654 123.387 122.820 -0.146 0.000 1.884 5 A HA -0.367 3.953 4.320 0.000 0.000 0.219 5 A C 2.115 179.588 177.584 -0.184 0.000 1.197 5 A CA 2.578 54.477 52.037 -0.230 0.000 0.637 5 A CB -1.102 17.863 19.000 -0.057 0.000 0.827 5 A HN 0.741 nan 8.150 nan 0.000 0.450 6 Q N -0.908 118.837 119.800 -0.090 0.000 2.061 6 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 6 Q C 2.348 178.299 176.000 -0.082 0.000 0.984 6 Q CA 2.354 58.117 55.803 -0.066 0.000 0.846 6 Q CB -0.740 27.982 28.738 -0.027 0.000 0.902 6 Q HN 0.926 nan 8.270 nan 0.000 0.421 7 T N -0.259 114.245 114.554 -0.083 0.000 2.803 7 T HA -0.142 4.208 4.350 0.000 0.000 0.269 7 T C 1.863 176.497 174.700 -0.110 0.000 1.052 7 T CA 1.003 63.061 62.100 -0.070 0.000 1.136 7 T CB -0.367 68.485 68.868 -0.025 0.000 0.864 7 T HN 0.157 nan 8.240 nan 0.000 0.467 8 L N 0.462 121.564 121.223 -0.203 0.000 2.093 8 L HA -0.065 4.275 4.340 0.000 0.000 0.208 8 L C 3.160 179.957 176.870 -0.122 0.000 1.085 8 L CA 1.457 56.181 54.840 -0.192 0.000 0.755 8 L CB -0.574 41.298 42.059 -0.311 0.000 0.904 8 L HN 0.354 nan 8.230 nan 0.000 0.435 9 Q N -0.265 119.467 119.800 -0.112 0.000 2.172 9 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 9 Q C 1.441 177.403 176.000 -0.063 0.000 0.964 9 Q CA 1.190 56.945 55.803 -0.080 0.000 0.855 9 Q CB -0.103 28.593 28.738 -0.069 0.000 0.918 9 Q HN 0.411 nan 8.270 nan 0.000 0.444 10 N N 0.119 118.784 118.700 -0.059 0.000 2.521 10 N HA 0.085 4.825 4.740 0.000 0.000 0.188 10 N C -0.350 175.134 175.510 -0.043 0.000 1.146 10 N CA 0.238 53.261 53.050 -0.045 0.000 0.893 10 N CB 0.240 38.705 38.487 -0.036 0.000 0.975 10 N HN 0.174 nan 8.380 nan 0.000 0.451 11 I N 2.664 123.204 120.570 -0.051 0.000 2.533 11 I HA 0.084 4.254 4.170 0.000 0.000 0.284 11 I C -1.632 174.455 176.117 -0.050 0.000 1.109 11 I CA -1.705 59.567 61.300 -0.047 0.000 1.412 11 I CB 0.504 38.475 38.000 -0.049 0.000 1.396 11 I HN -0.037 nan 8.210 nan 0.000 0.543 12 P HA -0.057 nan 4.420 nan 0.000 0.263 12 P C -0.363 176.898 177.300 -0.065 0.000 1.175 12 P CA 0.162 63.232 63.100 -0.051 0.000 0.761 12 P CB 0.617 32.290 31.700 -0.045 0.000 0.794 13 E N 1.389 121.546 120.200 -0.071 0.000 2.392 13 E HA 0.123 4.473 4.350 0.000 0.000 0.259 13 E C -0.379 176.156 176.600 -0.109 0.000 1.108 13 E CA -0.297 56.051 56.400 -0.086 0.000 0.916 13 E CB 0.467 30.118 29.700 -0.082 0.000 0.989 13 E HN 0.343 nan 8.360 nan 0.000 0.432 14 T N 3.952 118.434 114.554 -0.120 0.000 2.743 14 T HA 0.253 4.603 4.350 0.000 0.000 0.293 14 T C -0.460 174.126 174.700 -0.190 0.000 0.945 14 T CA -0.755 61.257 62.100 -0.147 0.000 1.030 14 T CB 0.338 69.127 68.868 -0.132 0.000 0.912 14 T HN 0.344 nan 8.240 nan 0.000 0.483 15 N N 2.503 121.020 118.700 -0.305 0.000 2.456 15 N HA 0.517 5.257 4.740 0.000 0.000 0.288 15 N C -0.830 174.427 175.510 -0.421 0.000 1.059 15 N CA -0.373 52.386 53.050 -0.486 0.000 0.946 15 N CB 1.957 39.864 38.487 -0.967 0.000 1.150 15 N HN 0.269 nan 8.380 nan 0.000 0.479 16 V N 0.656 120.452 119.914 -0.197 0.000 2.789 16 V HA 0.652 4.772 4.120 0.000 0.000 0.311 16 V C 0.049 176.195 176.094 0.088 0.000 1.073 16 V CA -0.744 61.546 62.300 -0.016 0.000 0.921 16 V CB 1.918 33.725 31.823 -0.026 0.000 1.009 16 V HN 0.893 nan 8.190 nan 0.000 0.426 17 T N -0.492 114.142 114.554 0.133 0.000 2.894 17 T HA 0.703 5.053 4.350 0.000 0.000 0.309 17 T C -0.740 173.988 174.700 0.046 0.000 1.208 17 T CA -0.739 61.419 62.100 0.098 0.000 1.016 17 T CB 2.134 71.070 68.868 0.114 0.000 1.192 17 T HN 0.586 nan 8.240 nan 0.000 0.491 18 T N 2.620 117.189 114.554 0.026 0.000 2.812 18 T HA 0.533 4.883 4.350 0.000 0.000 0.282 18 T C -0.046 174.658 174.700 0.006 0.000 0.990 18 T CA -0.871 61.236 62.100 0.012 0.000 0.960 18 T CB 0.851 69.727 68.868 0.013 0.000 0.948 18 T HN 0.645 nan 8.240 nan 0.000 0.438 19 L N 3.024 124.249 121.223 0.002 0.000 2.342 19 L HA 0.238 4.578 4.340 0.000 0.000 0.285 19 L C 1.039 177.911 176.870 0.003 0.000 1.095 19 L CA -0.610 54.233 54.840 0.006 0.000 0.843 19 L CB 0.235 42.307 42.059 0.022 0.000 1.201 19 L HN 0.702 nan 8.230 nan 0.000 0.445 20 D N 2.320 122.717 120.400 -0.006 0.000 2.424 20 D HA -0.178 4.462 4.640 0.000 0.000 0.221 20 D C 1.487 177.771 176.300 -0.027 0.000 0.978 20 D CA 0.918 54.910 54.000 -0.014 0.000 0.971 20 D CB 0.117 40.903 40.800 -0.023 0.000 0.869 20 D HN 0.662 nan 8.370 nan 0.000 0.506 21 N N -0.556 118.134 118.700 -0.018 0.000 2.467 21 N HA -0.047 4.693 4.740 0.000 0.000 0.184 21 N C 1.408 176.920 175.510 0.003 0.000 1.106 21 N CA 1.112 54.149 53.050 -0.022 0.000 0.892 21 N CB 0.614 39.102 38.487 0.003 0.000 0.969 21 N HN 0.198 nan 8.380 nan 0.000 0.454 22 G N 0.282 109.087 108.800 0.009 0.000 2.255 22 G HA2 -0.178 3.782 3.960 0.000 0.000 0.196 22 G HA3 -0.178 3.782 3.960 0.000 0.000 0.196 22 G C -0.329 174.581 174.900 0.017 0.000 0.998 22 G CA 0.037 45.148 45.100 0.017 0.000 0.656 22 G HN 0.399 nan 8.290 nan 0.000 0.490 23 L N 1.201 122.431 121.223 0.012 0.000 2.375 23 L HA 0.832 5.172 4.340 0.000 0.000 0.271 23 L C 0.441 177.294 176.870 -0.028 0.000 1.107 23 L CA -0.908 53.922 54.840 -0.017 0.000 0.806 23 L CB 0.722 42.751 42.059 -0.050 0.000 1.146 23 L HN 0.177 nan 8.230 nan 0.000 0.447 24 R N 3.049 123.527 120.500 -0.036 0.000 2.514 24 R HA 0.628 4.968 4.340 0.000 0.000 0.301 24 R C -1.459 174.819 176.300 -0.036 0.000 0.962 24 R CA -0.726 55.361 56.100 -0.021 0.000 0.882 24 R CB 2.122 32.419 30.300 -0.005 0.000 1.143 24 R HN 0.414 nan 8.270 nan 0.000 0.452 25 V N 2.439 122.351 119.914 -0.003 0.000 2.407 25 V HA 0.663 4.783 4.120 0.000 0.000 0.291 25 V C -0.483 175.674 176.094 0.104 0.000 1.018 25 V CA -0.657 61.652 62.300 0.016 0.000 0.842 25 V CB 1.509 33.328 31.823 -0.007 0.000 0.996 25 V HN 0.928 nan 8.190 nan 0.000 0.426 26 A N 4.068 126.923 122.820 0.059 0.000 2.413 26 A HA 1.044 5.364 4.320 0.000 0.000 0.307 26 A C -0.291 177.302 177.584 0.016 0.000 1.087 26 A CA -0.322 51.729 52.037 0.022 0.000 0.750 26 A CB 2.095 21.066 19.000 -0.049 0.000 1.296 26 A HN 1.333 nan 8.150 nan 0.000 0.423 27 S N 0.292 115.969 115.700 -0.038 0.000 2.558 27 S HA 0.553 5.023 4.470 0.000 0.000 0.277 27 S C -1.271 173.278 174.600 -0.085 0.000 1.143 27 S CA -0.669 57.517 58.200 -0.024 0.000 0.865 27 S CB 1.296 64.550 63.200 0.090 0.000 1.102 27 S HN 0.940 nan 8.310 nan 0.000 0.454 28 E N 0.719 120.877 120.200 -0.071 0.000 2.158 28 E HA 0.442 4.792 4.350 0.000 0.000 0.271 28 E C -0.861 175.713 176.600 -0.045 0.000 0.911 28 E CA -0.405 55.949 56.400 -0.077 0.000 0.767 28 E CB 1.358 31.005 29.700 -0.088 0.000 1.120 28 E HN 0.691 nan 8.360 nan 0.000 0.405 29 E N 3.143 123.320 120.200 -0.039 0.000 2.197 29 E HA 0.307 4.657 4.350 0.000 0.000 0.281 29 E C -0.969 175.618 176.600 -0.021 0.000 0.995 29 E CA -0.346 56.043 56.400 -0.019 0.000 0.808 29 E CB 1.050 30.746 29.700 -0.007 0.000 1.093 29 E HN 0.518 nan 8.360 nan 0.000 0.394 30 S N 1.989 117.680 115.700 -0.014 0.000 2.900 30 S HA 0.429 4.899 4.470 0.000 0.000 0.320 30 S C -0.102 174.493 174.600 -0.009 0.000 1.130 30 S CA -0.243 57.949 58.200 -0.014 0.000 0.863 30 S CB 1.058 64.249 63.200 -0.016 0.000 1.295 30 S HN 0.505 nan 8.310 nan 0.000 0.596 31 S N -0.426 115.269 115.700 -0.009 0.000 2.562 31 S HA 0.323 4.793 4.470 0.000 0.000 0.246 31 S C -0.270 174.326 174.600 -0.007 0.000 1.056 31 S CA -0.643 57.553 58.200 -0.007 0.000 1.042 31 S CB -0.619 62.577 63.200 -0.007 0.000 0.822 31 S HN 0.622 nan 8.310 nan 0.000 0.465 32 Q N 2.613 122.408 119.800 -0.008 0.000 2.274 32 Q HA 0.269 4.609 4.340 0.000 0.000 0.256 32 Q C -1.766 174.227 176.000 -0.011 0.000 0.927 32 Q CA -2.451 53.346 55.803 -0.009 0.000 0.939 32 Q CB 1.383 30.115 28.738 -0.010 0.000 1.201 32 Q HN 0.176 nan 8.270 nan 0.000 0.426 33 P HA -0.160 nan 4.420 nan 0.000 0.226 33 P C 0.435 177.723 177.300 -0.021 0.000 1.146 33 P CA 1.134 64.225 63.100 -0.015 0.000 0.773 33 P CB 0.388 32.078 31.700 -0.016 0.000 0.772 34 T N -0.711 113.830 114.554 -0.021 0.000 2.940 34 T HA 0.570 4.920 4.350 0.000 0.000 0.288 34 T C -0.594 174.095 174.700 -0.018 0.000 1.033 34 T CA -0.489 61.594 62.100 -0.029 0.000 1.033 34 T CB 1.100 69.946 68.868 -0.036 0.000 1.079 34 T HN 0.288 nan 8.240 nan 0.000 0.496 35 C N 0.946 120.236 119.300 -0.017 0.000 3.306 35 C HA 0.866 5.326 4.460 0.000 0.000 0.335 35 C C -0.873 174.128 174.990 0.018 0.000 1.382 35 C CA -0.667 58.352 59.018 0.001 0.000 1.254 35 C CB 1.027 28.770 27.740 0.005 0.000 1.555 35 C HN 0.843 nan 8.230 nan 0.000 0.463 36 T N 1.578 116.160 114.554 0.047 0.000 2.881 36 T HA 0.753 5.103 4.350 0.000 0.000 0.290 36 T C -0.442 174.336 174.700 0.130 0.000 1.000 36 T CA -0.325 61.836 62.100 0.101 0.000 0.978 36 T CB 1.406 70.345 68.868 0.118 0.000 0.997 36 T HN 2.017 nan 8.240 nan 0.000 0.443 37 V N -0.023 119.991 119.914 0.167 0.000 2.925 37 V HA 1.099 5.219 4.120 0.000 0.000 0.311 37 V C -0.333 175.923 176.094 0.271 0.000 1.104 37 V CA -0.469 61.946 62.300 0.193 0.000 0.954 37 V CB 1.650 33.539 31.823 0.111 0.000 1.022 37 V HN 1.194 nan 8.190 nan 0.000 0.427 38 G N 0.797 109.812 108.800 0.358 0.000 2.559 38 G HA2 0.607 4.567 3.960 0.000 0.000 0.291 38 G HA3 0.607 4.567 3.960 0.000 0.000 0.291 38 G C -1.795 173.276 174.900 0.286 0.000 1.424 38 G CA -0.118 45.153 45.100 0.284 0.000 0.786 38 G HN 1.722 nan 8.290 nan 0.000 0.485 39 V N 1.130 121.109 119.914 0.109 0.000 2.357 39 V HA 0.648 4.768 4.120 0.000 0.000 0.284 39 V C -0.994 175.080 176.094 -0.033 0.000 1.018 39 V CA -0.958 61.414 62.300 0.119 0.000 0.841 39 V CB 0.935 32.813 31.823 0.092 0.000 0.991 39 V HN 0.639 nan 8.190 nan 0.000 0.437 40 W N 7.790 129.076 121.300 -0.023 0.000 2.308 40 W HA 0.506 5.166 4.660 0.000 0.000 0.311 40 W C -0.374 176.101 176.519 -0.073 0.000 1.088 40 W CA -0.521 56.786 57.345 -0.063 0.000 1.309 40 W CB 1.523 30.957 29.460 -0.044 0.000 1.229 40 W HN 0.476 nan 8.180 nan 0.000 0.427 41 I N 2.498 123.061 120.570 -0.013 0.000 2.392 41 I HA 0.276 4.446 4.170 0.000 0.000 0.295 41 I C 1.181 177.315 176.117 0.028 0.000 0.985 41 I CA -0.575 60.717 61.300 -0.014 0.000 1.221 41 I CB 1.295 39.223 38.000 -0.120 0.000 1.366 41 I HN 0.405 nan 8.210 nan 0.000 0.467 42 G N 5.072 113.888 108.800 0.027 0.000 3.101 42 G HA2 0.541 4.501 3.960 0.000 0.000 0.272 42 G HA3 0.541 4.501 3.960 0.000 0.000 0.272 42 G C -0.087 174.689 174.900 -0.206 0.000 0.801 42 G CA -0.022 45.092 45.100 0.023 0.000 1.978 42 G HN 0.761 nan 8.290 nan 0.000 0.591 43 A N 0.355 123.088 122.820 -0.145 0.000 2.594 43 A HA 1.057 5.377 4.320 0.000 0.000 0.291 43 A C 0.121 177.752 177.584 0.079 0.000 1.105 43 A CA -0.131 51.691 52.037 -0.358 0.000 0.694 43 A CB 1.714 20.629 19.000 -0.142 0.000 1.291 43 A HN 1.759 nan 8.150 nan 0.000 0.410 44 G N -1.168 107.762 108.800 0.216 0.000 2.325 44 G HA2 0.528 4.488 3.960 0.000 0.000 0.295 44 G HA3 0.528 4.488 3.960 0.000 0.000 0.295 44 G C 0.684 175.743 174.900 0.264 0.000 1.274 44 G CA 0.792 46.062 45.100 0.282 0.000 0.857 44 G HN 1.776 nan 8.290 nan 0.000 0.499 45 S N -0.506 115.286 115.700 0.152 0.000 2.447 45 S HA -0.094 4.376 4.470 0.000 0.000 0.233 45 S C 2.022 176.656 174.600 0.057 0.000 1.006 45 S CA 1.497 59.746 58.200 0.082 0.000 0.957 45 S CB -0.146 63.062 63.200 0.014 0.000 0.773 45 S HN 0.662 nan 8.310 nan 0.000 0.507 46 R N 0.133 120.647 120.500 0.023 0.000 2.120 46 R HA -0.069 4.271 4.340 0.000 0.000 0.234 46 R C 1.307 177.524 176.300 -0.139 0.000 1.123 46 R CA 1.393 57.413 56.100 -0.133 0.000 0.975 46 R CB -0.332 29.788 30.300 -0.300 0.000 0.866 46 R HN 0.564 nan 8.270 nan 0.000 0.446 47 Y N 0.638 120.918 120.300 -0.033 0.000 2.583 47 Y HA 0.077 4.627 4.550 0.000 0.000 0.293 47 Y C 0.637 176.556 175.900 0.031 0.000 1.157 47 Y CA 0.215 58.292 58.100 -0.038 0.000 1.315 47 Y CB 0.080 38.404 38.460 -0.228 0.000 1.021 47 Y HN 0.133 nan 8.280 nan 0.000 0.536 48 E N 0.855 121.166 120.200 0.185 0.000 2.849 48 E HA 0.222 4.572 4.350 0.000 0.000 0.257 48 E C -0.099 176.568 176.600 0.113 0.000 1.306 48 E CA -0.558 55.950 56.400 0.180 0.000 1.058 48 E CB 0.481 30.261 29.700 0.133 0.000 1.249 48 E HN 0.320 nan 8.360 nan 0.000 0.638 49 N N -1.115 117.643 118.700 0.096 0.000 3.243 49 N HA 0.017 4.757 4.740 0.000 0.000 0.280 49 N C 0.447 175.989 175.510 0.053 0.000 1.545 49 N CA -0.597 52.492 53.050 0.065 0.000 0.854 49 N CB 1.291 39.819 38.487 0.068 0.000 1.612 49 N HN 0.528 nan 8.380 nan 0.000 0.577 50 E N 0.339 120.564 120.200 0.042 0.000 2.187 50 E HA -0.221 4.129 4.350 0.000 0.000 0.199 50 E C 0.986 177.610 176.600 0.041 0.000 1.004 50 E CA 1.791 58.213 56.400 0.037 0.000 0.813 50 E CB 0.086 29.805 29.700 0.031 0.000 0.736 50 E HN 0.496 nan 8.360 nan 0.000 0.468 51 K N -0.151 120.276 120.400 0.045 0.000 2.202 51 K HA -0.011 4.309 4.320 0.000 0.000 0.201 51 K C 1.243 177.874 176.600 0.051 0.000 1.051 51 K CA 0.914 57.228 56.287 0.045 0.000 0.977 51 K CB 0.139 32.661 32.500 0.037 0.000 0.792 51 K HN 0.118 nan 8.250 nan 0.000 0.469 52 N N 0.927 119.664 118.700 0.061 0.000 2.389 52 N HA -0.045 4.695 4.740 0.000 0.000 0.260 52 N C -0.989 174.551 175.510 0.049 0.000 1.191 52 N CA -0.167 52.919 53.050 0.061 0.000 0.885 52 N CB -0.367 38.179 38.487 0.098 0.000 1.162 52 N HN 0.107 nan 8.380 nan 0.000 0.512 53 N N 0.374 119.100 118.700 0.045 0.000 2.475 53 N HA 0.248 4.988 4.740 0.000 0.000 0.267 53 N C 0.667 176.189 175.510 0.019 0.000 1.169 53 N CA 0.919 53.987 53.050 0.029 0.000 0.947 53 N CB 0.202 38.704 38.487 0.025 0.000 1.061 53 N HN 0.431 nan 8.380 nan 0.000 0.466 54 G N 1.866 110.665 108.800 -0.001 0.000 2.141 54 G HA2 -0.278 3.682 3.960 0.000 0.000 0.231 54 G HA3 -0.278 3.682 3.960 0.000 0.000 0.231 54 G C 0.723 175.653 174.900 0.050 0.000 0.984 54 G CA 0.337 45.452 45.100 0.025 0.000 0.660 54 G HN 0.802 nan 8.290 nan 0.000 0.525 55 A N 0.379 123.143 122.820 -0.094 0.000 1.854 55 A HA 0.412 4.732 4.320 0.000 0.000 0.214 55 A C 2.817 180.129 177.584 -0.452 0.000 1.192 55 A CA 2.125 54.023 52.037 -0.232 0.000 0.611 55 A CB -1.089 17.701 19.000 -0.350 0.000 0.832 55 A HN 1.603 nan 8.150 nan 0.000 0.442 56 G N -1.829 106.473 108.800 -0.830 0.000 2.485 56 G HA2 -0.309 3.651 3.960 0.000 0.000 0.221 56 G HA3 -0.309 3.651 3.960 0.000 0.000 0.221 56 G C 1.506 176.390 174.900 -0.026 0.000 1.115 56 G CA 1.462 46.192 45.100 -0.617 0.000 0.751 56 G HN 0.554 nan 8.290 nan 0.000 0.567 57 Y N -0.118 120.124 120.300 -0.097 0.000 2.243 57 Y HA 0.189 4.739 4.550 0.000 0.000 0.293 57 Y C 2.315 178.250 175.900 0.060 0.000 1.124 57 Y CA 0.560 58.662 58.100 0.002 0.000 1.159 57 Y CB -0.427 38.011 38.460 -0.038 0.000 1.008 57 Y HN 0.193 nan 8.280 nan 0.000 0.527 58 F N -0.901 119.004 119.950 -0.075 0.000 2.161 58 F HA -0.273 4.254 4.527 0.000 0.000 0.300 58 F C 2.206 177.935 175.800 -0.119 0.000 1.089 58 F CA 1.309 59.206 58.000 -0.173 0.000 1.282 58 F CB -0.129 38.785 39.000 -0.142 0.000 1.010 58 F HN -0.118 nan 8.300 nan 0.000 0.485 59 V N -0.054 119.950 119.914 0.149 0.000 2.358 59 V HA -0.296 3.824 4.120 0.000 0.000 0.246 59 V C 2.247 178.402 176.094 0.100 0.000 1.047 59 V CA 2.135 64.500 62.300 0.108 0.000 1.035 59 V CB -0.553 31.344 31.823 0.124 0.000 0.658 59 V HN 0.348 nan 8.190 nan 0.000 0.452 60 E N -0.834 119.426 120.200 0.099 0.000 2.267 60 E HA -0.258 4.092 4.350 0.000 0.000 0.197 60 E C 2.012 178.509 176.600 -0.171 0.000 0.998 60 E CA 1.185 57.587 56.400 0.003 0.000 0.830 60 E CB -0.100 29.556 29.700 -0.072 0.000 0.751 60 E HN 0.725 nan 8.360 nan 0.000 0.491 61 H N -0.898 118.029 119.070 -0.239 0.000 2.512 61 H HA 0.035 4.591 4.556 0.000 0.000 0.279 61 H C 1.856 177.110 175.328 -0.122 0.000 0.999 61 H CA 0.645 56.565 56.048 -0.214 0.000 1.283 61 H CB 0.522 30.128 29.762 -0.260 0.000 1.421 61 H HN 0.205 nan 8.280 nan 0.000 0.554 62 L N -0.527 120.699 121.223 0.005 0.000 2.515 62 L HA 0.201 4.541 4.340 0.000 0.000 0.223 62 L C 2.513 179.273 176.870 -0.183 0.000 1.079 62 L CA 0.229 55.045 54.840 -0.040 0.000 0.857 62 L CB 0.087 42.149 42.059 0.005 0.000 1.050 62 L HN 0.065 nan 8.230 nan 0.000 0.476 63 A N -0.124 122.496 122.820 -0.333 0.000 2.245 63 A HA -0.113 4.207 4.320 0.000 0.000 0.217 63 A C 1.644 178.866 177.584 -0.605 0.000 1.171 63 A CA 1.450 53.127 52.037 -0.600 0.000 0.688 63 A CB -0.674 17.757 19.000 -0.949 0.000 0.781 63 A HN 0.518 nan 8.150 nan 0.000 0.479 64 F N -2.025 117.753 119.950 -0.287 0.000 2.798 64 F HA 0.181 4.708 4.527 0.000 0.000 0.328 64 F C 1.064 176.802 175.800 -0.105 0.000 1.098 64 F CA -0.481 57.384 58.000 -0.226 0.000 1.172 64 F CB 0.776 39.657 39.000 -0.198 0.000 1.072 64 F HN -0.084 nan 8.300 nan 0.000 0.555 65 K N 1.464 121.867 120.400 0.005 0.000 2.500 65 K HA 0.376 4.696 4.320 0.000 0.000 0.206 65 K C 0.521 177.092 176.600 -0.048 0.000 1.034 65 K CA 0.278 56.579 56.287 0.024 0.000 1.179 65 K CB 0.273 32.784 32.500 0.019 0.000 0.884 65 K HN 0.315 nan 8.250 nan 0.000 0.493 66 G N 1.168 109.829 108.800 -0.233 0.000 2.674 66 G HA2 -0.196 3.764 3.960 0.000 0.000 0.686 66 G HA3 -0.196 3.764 3.960 0.000 0.000 0.686 66 G C -0.105 174.627 174.900 -0.279 0.000 1.195 66 G CA -0.408 44.538 45.100 -0.257 0.000 0.776 66 G HN 0.168 nan 8.290 nan 0.000 0.654 67 T N -1.321 113.088 114.554 -0.242 0.000 2.819 67 T HA 0.705 5.055 4.350 0.000 0.000 0.271 67 T C 1.468 176.124 174.700 -0.074 0.000 0.986 67 T CA 0.312 62.314 62.100 -0.164 0.000 0.989 67 T CB 1.527 70.305 68.868 -0.151 0.000 1.396 67 T HN 0.620 nan 8.240 nan 0.000 0.597 68 K N 0.108 120.475 120.400 -0.054 0.000 2.067 68 K HA 0.147 4.467 4.320 0.000 0.000 0.203 68 K C 2.394 178.988 176.600 -0.009 0.000 1.048 68 K CA 0.615 56.885 56.287 -0.030 0.000 0.954 68 K CB -0.073 32.409 32.500 -0.030 0.000 0.737 68 K HN 0.427 nan 8.250 nan 0.000 0.444 69 K N 1.081 121.480 120.400 -0.002 0.000 2.280 69 K HA -0.109 4.211 4.320 0.000 0.000 0.202 69 K C 0.326 176.948 176.600 0.038 0.000 1.047 69 K CA 0.884 57.182 56.287 0.018 0.000 0.942 69 K CB 0.024 32.539 32.500 0.026 0.000 0.739 69 K HN 0.224 nan 8.250 nan 0.000 0.457 70 R N 0.141 120.671 120.500 0.049 0.000 2.585 70 R HA 0.251 4.591 4.340 0.000 0.000 0.288 70 R C -3.184 173.167 176.300 0.084 0.000 1.194 70 R CA -1.607 54.542 56.100 0.083 0.000 1.006 70 R CB 0.997 31.383 30.300 0.143 0.000 1.229 70 R HN -0.224 nan 8.270 nan 0.000 0.412 71 P HA -0.105 nan 4.420 nan 0.000 0.273 71 P C 0.708 178.067 177.300 0.099 0.000 1.252 71 P CA -0.381 62.749 63.100 0.051 0.000 0.809 71 P CB 0.673 32.396 31.700 0.038 0.000 1.017 72 C N 0.848 120.196 119.300 0.079 0.000 2.383 72 C HA -0.249 4.211 4.460 0.000 0.000 0.280 72 C C 3.046 178.126 174.990 0.151 0.000 1.172 72 C CA 2.986 62.075 59.018 0.118 0.000 1.785 72 C CB -1.946 25.839 27.740 0.075 0.000 1.959 72 C HN 0.694 nan 8.230 nan 0.000 0.424 73 A N 0.282 123.158 122.820 0.093 0.000 1.915 73 A HA -0.174 4.146 4.320 0.000 0.000 0.220 73 A C 2.437 180.065 177.584 0.074 0.000 1.198 73 A CA 3.519 55.598 52.037 0.070 0.000 0.647 73 A CB -1.448 17.579 19.000 0.045 0.000 0.825 73 A HN 1.120 nan 8.150 nan 0.000 0.456 74 A N -1.520 121.352 122.820 0.087 0.000 1.883 74 A HA -0.069 4.251 4.320 0.000 0.000 0.217 74 A C 2.094 179.738 177.584 0.099 0.000 1.186 74 A CA 1.821 53.905 52.037 0.079 0.000 0.624 74 A CB -0.793 18.256 19.000 0.083 0.000 0.822 74 A HN 0.789 nan 8.150 nan 0.000 0.444 75 F N 1.047 121.011 119.950 0.024 0.000 2.095 75 F HA -0.170 4.357 4.527 0.000 0.000 0.298 75 F C 2.292 178.116 175.800 0.039 0.000 1.104 75 F CA 2.210 60.233 58.000 0.039 0.000 1.232 75 F CB -0.321 38.715 39.000 0.060 0.000 0.987 75 F HN 0.378 nan 8.300 nan 0.000 0.475 76 E N 0.250 120.467 120.200 0.029 0.000 2.017 76 E HA -0.283 4.067 4.350 0.000 0.000 0.193 76 E C 2.244 178.773 176.600 -0.119 0.000 0.997 76 E CA 1.463 57.822 56.400 -0.068 0.000 0.804 76 E CB -0.453 29.275 29.700 0.047 0.000 0.757 76 E HN 0.393 nan 8.360 nan 0.000 0.448 77 K N 1.352 121.719 120.400 -0.057 0.000 2.059 77 K HA -0.294 4.026 4.320 0.000 0.000 0.212 77 K C 2.189 178.734 176.600 -0.091 0.000 1.050 77 K CA 2.026 58.280 56.287 -0.056 0.000 0.927 77 K CB -0.108 32.377 32.500 -0.025 0.000 0.714 77 K HN 0.069 nan 8.250 nan 0.000 0.447 78 E N -0.081 120.049 120.200 -0.117 0.000 2.085 78 E HA -0.182 4.168 4.350 0.000 0.000 0.194 78 E C 1.851 178.338 176.600 -0.188 0.000 0.994 78 E CA 1.580 57.898 56.400 -0.137 0.000 0.801 78 E CB 0.098 29.716 29.700 -0.136 0.000 0.743 78 E HN 0.219 nan 8.360 nan 0.000 0.453 79 V N 1.098 120.839 119.914 -0.290 0.000 2.323 79 V HA -0.210 3.910 4.120 0.000 0.000 0.244 79 V C 2.153 178.144 176.094 -0.172 0.000 1.041 79 V CA 2.069 64.192 62.300 -0.295 0.000 1.025 79 V CB -0.527 31.043 31.823 -0.423 0.000 0.656 79 V HN 0.286 nan 8.190 nan 0.000 0.451 80 E N 1.011 121.129 120.200 -0.137 0.000 2.023 80 E HA -0.218 4.132 4.350 0.000 0.000 0.196 80 E C 2.265 178.830 176.600 -0.059 0.000 1.003 80 E CA 1.849 58.203 56.400 -0.076 0.000 0.809 80 E CB -0.361 29.302 29.700 -0.062 0.000 0.755 80 E HN 0.710 nan 8.360 nan 0.000 0.449 81 S N 0.987 116.648 115.700 -0.064 0.000 2.520 81 S HA -0.180 4.290 4.470 0.000 0.000 0.249 81 S C 1.842 176.412 174.600 -0.051 0.000 0.983 81 S CA 1.379 59.549 58.200 -0.050 0.000 0.958 81 S CB -0.547 62.624 63.200 -0.048 0.000 0.750 81 S HN 0.371 nan 8.310 nan 0.000 0.527 82 M N -1.626 117.935 119.600 -0.065 0.000 2.346 82 M HA 0.568 5.048 4.480 0.000 0.000 0.280 82 M C 1.187 177.451 176.300 -0.059 0.000 1.075 82 M CA 0.248 55.509 55.300 -0.064 0.000 0.989 82 M CB 0.142 32.692 32.600 -0.083 0.000 1.447 82 M HN 0.254 nan 8.290 nan 0.000 0.511 83 G N 1.545 110.320 108.800 -0.042 0.000 2.153 83 G HA2 -0.204 3.756 3.960 0.000 0.000 0.252 83 G HA3 -0.204 3.756 3.960 0.000 0.000 0.252 83 G C 0.125 175.001 174.900 -0.040 0.000 0.994 83 G CA 0.267 45.353 45.100 -0.022 0.000 0.698 83 G HN 0.962 nan 8.290 nan 0.000 0.521 84 A N -0.255 122.536 122.820 -0.048 0.000 2.293 84 A HA 0.758 5.078 4.320 0.000 0.000 0.302 84 A C 0.041 177.675 177.584 0.084 0.000 1.119 84 A CA -0.410 51.583 52.037 -0.074 0.000 0.823 84 A CB 0.582 19.496 19.000 -0.144 0.000 1.097 84 A HN 0.565 nan 8.150 nan 0.000 0.491 85 H N 0.323 119.345 119.070 -0.080 0.000 2.459 85 H HA 0.423 4.979 4.556 0.000 0.000 0.332 85 H C -1.670 173.626 175.328 -0.054 0.000 1.094 85 H CA -0.433 55.584 56.048 -0.051 0.000 1.224 85 H CB 1.590 31.354 29.762 0.004 0.000 1.449 85 H HN 0.509 nan 8.280 nan 0.000 0.484 86 F N 3.424 123.267 119.950 -0.178 0.000 2.382 86 F HA 0.284 4.811 4.527 0.000 0.000 0.361 86 F C -0.446 175.030 175.800 -0.539 0.000 1.109 86 F CA -1.018 56.740 58.000 -0.403 0.000 1.031 86 F CB 0.629 39.252 39.000 -0.628 0.000 1.234 86 F HN 0.558 nan 8.300 nan 0.000 0.445 87 N N 1.994 120.623 118.700 -0.118 0.000 2.577 87 N HA 0.864 5.604 4.740 0.000 0.000 0.285 87 N C -0.735 174.590 175.510 -0.309 0.000 1.309 87 N CA -0.292 52.587 53.050 -0.284 0.000 0.798 87 N CB 2.354 40.643 38.487 -0.330 0.000 1.463 87 N HN 0.734 nan 8.380 nan 0.000 0.518 88 G N -0.801 107.928 108.800 -0.119 0.000 2.451 88 G HA2 0.483 4.443 3.960 0.000 0.000 0.292 88 G HA3 0.483 4.443 3.960 0.000 0.000 0.292 88 G C -2.288 172.576 174.900 -0.061 0.000 1.427 88 G CA -0.489 44.489 45.100 -0.202 0.000 0.792 88 G HN 0.745 nan 8.290 nan 0.000 0.498 89 Y N -2.300 117.818 120.300 -0.302 0.000 2.677 89 Y HA 0.832 5.382 4.550 0.000 0.000 0.334 89 Y C -0.845 174.938 175.900 -0.196 0.000 1.196 89 Y CA -0.930 57.077 58.100 -0.155 0.000 1.059 89 Y CB 1.638 40.088 38.460 -0.017 0.000 1.315 89 Y HN 0.929 nan 8.280 nan 0.000 0.455 90 T N 1.652 116.326 114.554 0.200 0.000 2.928 90 T HA 0.668 5.018 4.350 0.000 0.000 0.296 90 T C -0.564 174.297 174.700 0.269 0.000 1.000 90 T CA 0.255 62.449 62.100 0.157 0.000 0.989 90 T CB 0.717 69.675 68.868 0.150 0.000 1.005 90 T HN 1.343 nan 8.240 nan 0.000 0.442 91 S N 4.706 120.573 115.700 0.278 0.000 2.702 91 S HA 0.559 5.029 4.470 0.000 0.000 0.272 91 S C 1.228 175.932 174.600 0.174 0.000 1.068 91 S CA -0.936 57.396 58.200 0.221 0.000 0.964 91 S CB 0.880 64.247 63.200 0.278 0.000 1.307 91 S HN 0.713 nan 8.310 nan 0.000 0.567 92 R N 0.352 120.956 120.500 0.174 0.000 2.112 92 R HA 0.269 4.609 4.340 0.000 0.000 0.216 92 R C 1.338 177.730 176.300 0.153 0.000 1.080 92 R CA 0.971 57.130 56.100 0.098 0.000 0.996 92 R CB -0.078 30.213 30.300 -0.016 0.000 0.902 92 R HN 0.674 nan 8.270 nan 0.000 0.449 93 E N -0.489 119.875 120.200 0.273 0.000 2.601 93 E HA 0.087 4.437 4.350 0.000 0.000 0.219 93 E C -0.372 176.455 176.600 0.378 0.000 0.964 93 E CA -0.063 56.552 56.400 0.358 0.000 1.050 93 E CB 1.151 31.070 29.700 0.365 0.000 1.068 93 E HN 0.082 nan 8.360 nan 0.000 0.496 94 Q N 0.356 120.348 119.800 0.321 0.000 2.340 94 Q HA 0.336 4.676 4.340 0.000 0.000 0.276 94 Q C -1.480 174.619 176.000 0.165 0.000 1.048 94 Q CA -0.383 55.576 55.803 0.260 0.000 0.832 94 Q CB 2.412 31.351 28.738 0.334 0.000 1.373 94 Q HN -0.081 nan 8.270 nan 0.000 0.409 95 T N 0.924 115.455 114.554 -0.040 0.000 2.906 95 T HA 0.946 5.296 4.350 0.000 0.000 0.295 95 T C -1.567 172.680 174.700 -0.754 0.000 1.075 95 T CA -0.418 61.458 62.100 -0.373 0.000 1.005 95 T CB 1.738 70.487 68.868 -0.199 0.000 1.136 95 T HN 0.714 nan 8.240 nan 0.000 0.498 96 A N 1.621 123.647 122.820 -1.322 0.000 2.577 96 A HA 0.777 5.097 4.320 0.000 0.000 0.297 96 A C -2.099 174.714 177.584 -1.286 0.000 1.060 96 A CA -0.779 50.440 52.037 -1.363 0.000 0.697 96 A CB 1.005 18.926 19.000 -1.797 0.000 1.281 96 A HN 0.668 nan 8.150 nan 0.000 0.402 97 F N 1.813 121.468 119.950 -0.492 0.000 2.539 97 F HA 0.635 5.162 4.527 0.000 0.000 0.328 97 F C -0.338 175.481 175.800 0.032 0.000 1.148 97 F CA -0.350 57.560 58.000 -0.150 0.000 0.940 97 F CB 1.827 40.788 39.000 -0.066 0.000 1.194 97 F HN 0.674 nan 8.300 nan 0.000 0.438 98 Y N 1.114 121.568 120.300 0.256 0.000 2.581 98 Y HA 0.895 5.445 4.550 0.000 0.000 0.345 98 Y C -1.588 174.459 175.900 0.245 0.000 1.036 98 Y CA -1.890 56.309 58.100 0.165 0.000 1.042 98 Y CB 1.528 39.983 38.460 -0.008 0.000 1.289 98 Y HN 0.411 nan 8.280 nan 0.000 0.471 99 I N 2.500 123.214 120.570 0.241 0.000 2.545 99 I HA 0.413 4.583 4.170 0.000 0.000 0.292 99 I C -1.007 175.174 176.117 0.107 0.000 1.040 99 I CA -1.133 60.169 61.300 0.004 0.000 1.068 99 I CB 2.435 40.226 38.000 -0.349 0.000 1.251 99 I HN 0.614 nan 8.210 nan 0.000 0.424 100 K N 4.738 125.183 120.400 0.075 0.000 2.206 100 K HA 0.876 5.196 4.320 0.000 0.000 0.264 100 K C -0.751 175.792 176.600 -0.095 0.000 0.967 100 K CA -0.384 55.916 56.287 0.022 0.000 0.844 100 K CB 2.355 34.866 32.500 0.018 0.000 1.099 100 K HN 0.744 nan 8.250 nan 0.000 0.441 101 A N 2.405 125.173 122.820 -0.087 0.000 2.457 101 A HA 0.400 4.720 4.320 0.000 0.000 0.305 101 A C -1.716 175.824 177.584 -0.073 0.000 1.110 101 A CA -0.904 51.070 52.037 -0.105 0.000 0.616 101 A CB 0.402 19.340 19.000 -0.103 0.000 1.371 101 A HN 0.540 nan 8.150 nan 0.000 0.525 102 L N 1.367 122.549 121.223 -0.067 0.000 2.367 102 L HA 0.251 4.591 4.340 0.000 0.000 0.275 102 L C 1.496 178.344 176.870 -0.035 0.000 1.129 102 L CA -0.244 54.567 54.840 -0.048 0.000 0.839 102 L CB 1.043 43.075 42.059 -0.045 0.000 1.133 102 L HN 0.783 nan 8.230 nan 0.000 0.453 103 S N 1.349 117.035 115.700 -0.025 0.000 2.423 103 S HA -0.236 4.234 4.470 0.000 0.000 0.238 103 S C 1.780 176.372 174.600 -0.015 0.000 1.028 103 S CA 1.428 59.619 58.200 -0.015 0.000 1.000 103 S CB -0.251 62.944 63.200 -0.009 0.000 0.797 103 S HN 0.654 nan 8.310 nan 0.000 0.487 104 K N 0.885 121.273 120.400 -0.019 0.000 2.442 104 K HA -0.132 4.188 4.320 0.000 0.000 0.199 104 K C 0.047 176.635 176.600 -0.021 0.000 1.044 104 K CA 1.309 57.586 56.287 -0.017 0.000 0.941 104 K CB 0.052 32.540 32.500 -0.020 0.000 0.759 104 K HN 0.251 nan 8.250 nan 0.000 0.472 105 D N 0.012 120.395 120.400 -0.028 0.000 2.503 105 D HA -0.058 4.582 4.640 0.000 0.000 0.218 105 D C 1.376 177.656 176.300 -0.033 0.000 1.183 105 D CA -0.135 53.844 54.000 -0.035 0.000 0.827 105 D CB 0.245 41.013 40.800 -0.053 0.000 1.034 105 D HN 0.164 nan 8.370 nan 0.000 0.510 106 M N 2.285 121.873 119.600 -0.020 0.000 2.124 106 M HA -0.148 4.332 4.480 0.000 0.000 0.253 106 M C -1.258 175.037 176.300 -0.008 0.000 1.077 106 M CA 2.167 57.462 55.300 -0.009 0.000 1.085 106 M CB -1.314 31.289 32.600 0.006 0.000 1.320 106 M HN -0.061 nan 8.290 nan 0.000 0.404 107 P HA -0.165 nan 4.420 nan 0.000 0.215 107 P C 1.340 178.616 177.300 -0.039 0.000 1.157 107 P CA 1.804 64.909 63.100 0.007 0.000 0.859 107 P CB -0.385 31.333 31.700 0.031 0.000 0.786 108 K N 0.440 120.813 120.400 -0.045 0.000 2.147 108 K HA -0.076 4.245 4.320 0.000 0.000 0.205 108 K C 1.931 178.462 176.600 -0.114 0.000 1.049 108 K CA 1.214 57.457 56.287 -0.074 0.000 0.936 108 K CB -0.968 31.497 32.500 -0.059 0.000 0.722 108 K HN -0.122 nan 8.250 nan 0.000 0.446 109 V N 0.137 119.991 119.914 -0.100 0.000 2.270 109 V HA -0.224 3.896 4.120 0.000 0.000 0.245 109 V C 2.247 178.289 176.094 -0.087 0.000 1.043 109 V CA 1.698 63.929 62.300 -0.116 0.000 1.014 109 V CB -0.375 31.389 31.823 -0.100 0.000 0.645 109 V HN 0.181 nan 8.190 nan 0.000 0.447 110 V N 0.199 120.080 119.914 -0.055 0.000 2.380 110 V HA -0.348 3.772 4.120 0.000 0.000 0.251 110 V C 2.493 178.510 176.094 -0.130 0.000 1.063 110 V CA 2.483 64.789 62.300 0.010 0.000 1.055 110 V CB -0.640 31.219 31.823 0.059 0.000 0.657 110 V HN 0.710 nan 8.190 nan 0.000 0.455 111 E N -0.094 119.853 120.200 -0.423 0.000 2.072 111 E HA -0.199 4.151 4.350 0.000 0.000 0.191 111 E C 2.255 178.716 176.600 -0.232 0.000 0.985 111 E CA 1.253 57.232 56.400 -0.702 0.000 0.801 111 E CB -0.106 29.202 29.700 -0.652 0.000 0.750 111 E HN 0.589 nan 8.360 nan 0.000 0.452 112 L N 0.670 121.828 121.223 -0.109 0.000 2.046 112 L HA -0.210 4.130 4.340 0.000 0.000 0.208 112 L C 2.609 179.555 176.870 0.127 0.000 1.077 112 L CA 0.835 55.701 54.840 0.043 0.000 0.747 112 L CB -0.349 41.697 42.059 -0.022 0.000 0.896 112 L HN 0.238 nan 8.230 nan 0.000 0.432 113 L N -0.512 120.767 121.223 0.093 0.000 1.976 113 L HA -0.216 4.124 4.340 0.000 0.000 0.209 113 L C 2.918 179.874 176.870 0.144 0.000 1.071 113 L CA 1.337 56.299 54.840 0.203 0.000 0.746 113 L CB -0.848 41.362 42.059 0.252 0.000 0.890 113 L HN 0.237 nan 8.230 nan 0.000 0.432 114 A N -0.142 122.695 122.820 0.029 0.000 1.948 114 A HA -0.329 3.991 4.320 0.000 0.000 0.220 114 A C 1.963 179.407 177.584 -0.233 0.000 1.177 114 A CA 2.383 54.170 52.037 -0.417 0.000 0.636 114 A CB -0.759 17.664 19.000 -0.961 0.000 0.815 114 A HN 0.491 nan 8.150 nan 0.000 0.449 115 D N -0.882 119.452 120.400 -0.111 0.000 2.178 115 D HA -0.079 4.562 4.640 0.000 0.000 0.202 115 D C 1.770 178.023 176.300 -0.078 0.000 0.974 115 D CA 1.262 55.224 54.000 -0.064 0.000 0.841 115 D CB -0.015 40.790 40.800 0.010 0.000 0.953 115 D HN 0.178 nan 8.370 nan 0.000 0.478 116 V N 0.290 120.173 119.914 -0.051 0.000 2.283 116 V HA -0.177 3.943 4.120 0.000 0.000 0.243 116 V C 2.653 178.622 176.094 -0.208 0.000 1.039 116 V CA 1.634 63.842 62.300 -0.154 0.000 1.016 116 V CB -0.471 31.313 31.823 -0.064 0.000 0.650 116 V HN 0.330 nan 8.190 nan 0.000 0.449 117 V N -1.904 117.915 119.914 -0.158 0.000 2.970 117 V HA -0.162 3.958 4.120 0.000 0.000 0.260 117 V C 1.820 177.943 176.094 0.048 0.000 1.100 117 V CA 1.677 63.922 62.300 -0.091 0.000 1.122 117 V CB -0.544 31.246 31.823 -0.054 0.000 0.721 117 V HN 0.593 nan 8.190 nan 0.000 0.483 118 Q N 0.369 120.152 119.800 -0.028 0.000 2.462 118 Q HA 0.257 4.597 4.340 0.000 0.000 0.224 118 Q C 0.523 176.500 176.000 -0.037 0.000 0.911 118 Q CA 0.617 56.407 55.803 -0.023 0.000 0.925 118 Q CB 0.311 29.002 28.738 -0.079 0.000 1.063 118 Q HN 0.618 nan 8.270 nan 0.000 0.572 119 N N 0.504 119.165 118.700 -0.065 0.000 2.610 119 N HA 0.125 4.865 4.740 0.000 0.000 0.309 119 N C -1.067 174.388 175.510 -0.092 0.000 1.536 119 N CA -0.070 52.940 53.050 -0.067 0.000 0.954 119 N CB 0.866 39.317 38.487 -0.059 0.000 1.310 119 N HN 0.127 nan 8.380 nan 0.000 0.502 120 C N 0.977 120.218 119.300 -0.098 0.000 2.633 120 C HA 0.272 4.732 4.460 0.000 0.000 0.415 120 C C 2.137 177.066 174.990 -0.101 0.000 1.393 120 C CA -0.195 58.745 59.018 -0.129 0.000 1.700 120 C CB -0.722 26.947 27.740 -0.118 0.000 2.541 120 C HN 0.665 nan 8.230 nan 0.000 0.603 121 A N 5.248 128.003 122.820 -0.108 0.000 1.978 121 A HA 0.009 4.329 4.320 0.000 0.000 0.220 121 A C 1.539 179.083 177.584 -0.066 0.000 1.170 121 A CA 1.401 53.392 52.037 -0.077 0.000 0.636 121 A CB -0.627 18.331 19.000 -0.070 0.000 0.810 121 A HN 1.280 nan 8.150 nan 0.000 0.448 122 L N -0.767 120.412 121.223 -0.072 0.000 3.739 122 L HA -0.192 4.148 4.340 0.000 0.000 0.442 122 L C -0.130 176.707 176.870 -0.055 0.000 1.241 122 L CA -0.037 54.762 54.840 -0.068 0.000 0.819 122 L CB -1.719 40.292 42.059 -0.080 0.000 1.679 122 L HN 0.454 nan 8.230 nan 0.000 0.889 123 E N 0.694 120.870 120.200 -0.040 0.000 2.614 123 E HA -0.084 4.266 4.350 0.000 0.000 0.245 123 E C 1.119 177.704 176.600 -0.024 0.000 1.039 123 E CA 0.440 56.824 56.400 -0.027 0.000 0.948 123 E CB 0.866 30.558 29.700 -0.013 0.000 0.937 123 E HN 0.270 nan 8.360 nan 0.000 0.498 124 E N 2.531 122.713 120.200 -0.029 0.000 2.169 124 E HA -0.270 4.080 4.350 0.000 0.000 0.202 124 E C 1.448 178.040 176.600 -0.013 0.000 1.016 124 E CA 2.106 58.488 56.400 -0.030 0.000 0.817 124 E CB -0.074 29.610 29.700 -0.027 0.000 0.736 124 E HN 0.552 nan 8.360 nan 0.000 0.462 125 S N -0.868 114.830 115.700 -0.003 0.000 2.395 125 S HA -0.134 4.336 4.470 0.000 0.000 0.225 125 S C 2.055 176.668 174.600 0.020 0.000 1.027 125 S CA 0.867 59.072 58.200 0.008 0.000 0.965 125 S CB -0.325 62.879 63.200 0.007 0.000 0.812 125 S HN 0.212 nan 8.310 nan 0.000 0.482 126 Q N 1.571 121.384 119.800 0.021 0.000 2.119 126 Q HA 0.107 4.447 4.340 0.000 0.000 0.201 126 Q C 1.863 177.907 176.000 0.072 0.000 0.972 126 Q CA 1.512 57.339 55.803 0.039 0.000 0.847 126 Q CB -0.700 28.055 28.738 0.029 0.000 0.903 126 Q HN 0.688 nan 8.270 nan 0.000 0.433 127 I N 0.520 121.127 120.570 0.061 0.000 2.163 127 I HA -0.265 3.905 4.170 0.000 0.000 0.243 127 I C 1.877 178.095 176.117 0.167 0.000 1.085 127 I CA 1.313 62.677 61.300 0.107 0.000 1.347 127 I CB -0.243 37.725 38.000 -0.055 0.000 1.044 127 I HN 0.243 nan 8.210 nan 0.000 0.408 128 E N 0.554 120.804 120.200 0.084 0.000 2.204 128 E HA -0.203 4.147 4.350 0.000 0.000 0.194 128 E C 1.969 178.610 176.600 0.068 0.000 0.989 128 E CA 0.702 57.149 56.400 0.078 0.000 0.824 128 E CB -0.262 29.461 29.700 0.039 0.000 0.756 128 E HN 0.377 nan 8.360 nan 0.000 0.477 129 K N 1.097 121.534 120.400 0.062 0.000 2.062 129 K HA -0.104 4.216 4.320 0.000 0.000 0.205 129 K C 1.507 178.126 176.600 0.032 0.000 1.051 129 K CA 0.823 57.135 56.287 0.041 0.000 0.941 129 K CB 0.298 32.821 32.500 0.038 0.000 0.719 129 K HN -0.047 nan 8.250 nan 0.000 0.440 130 E N 0.556 120.791 120.200 0.059 0.000 2.285 130 E HA -0.115 4.235 4.350 0.000 0.000 0.194 130 E C 1.994 178.462 176.600 -0.219 0.000 0.997 130 E CA 0.366 56.750 56.400 -0.026 0.000 0.845 130 E CB -0.099 29.630 29.700 0.048 0.000 0.782 130 E HN 0.296 nan 8.360 nan 0.000 0.491 131 R N 0.509 120.982 120.500 -0.044 0.000 2.096 131 R HA -0.098 4.242 4.340 0.000 0.000 0.235 131 R C 2.200 178.419 176.300 -0.134 0.000 1.127 131 R CA 1.576 57.628 56.100 -0.080 0.000 0.968 131 R CB -0.328 30.065 30.300 0.155 0.000 0.861 131 R HN 0.177 nan 8.270 nan 0.000 0.440 132 G N -0.595 108.163 108.800 -0.070 0.000 2.464 132 G HA2 -0.100 3.860 3.960 0.000 0.000 0.217 132 G HA3 -0.100 3.860 3.960 0.000 0.000 0.217 132 G C 1.308 176.167 174.900 -0.069 0.000 1.138 132 G CA 0.309 45.374 45.100 -0.058 0.000 0.793 132 G HN 0.193 nan 8.290 nan 0.000 0.539 133 V N 1.167 121.032 119.914 -0.082 0.000 2.323 133 V HA -0.060 4.060 4.120 0.000 0.000 0.244 133 V C 2.743 178.790 176.094 -0.079 0.000 1.041 133 V CA 1.199 63.471 62.300 -0.047 0.000 1.025 133 V CB -0.293 31.535 31.823 0.010 0.000 0.656 133 V HN 0.370 nan 8.190 nan 0.000 0.451 134 I N -0.292 120.127 120.570 -0.253 0.000 2.286 134 I HA -0.262 3.908 4.170 0.000 0.000 0.248 134 I C 2.262 178.300 176.117 -0.131 0.000 1.115 134 I CA 1.528 62.654 61.300 -0.291 0.000 1.392 134 I CB -0.315 37.301 38.000 -0.639 0.000 1.065 134 I HN 0.270 nan 8.210 nan 0.000 0.418 135 L N 0.002 121.145 121.223 -0.134 0.000 2.201 135 L HA -0.183 4.157 4.340 0.000 0.000 0.212 135 L C 2.570 179.412 176.870 -0.047 0.000 1.105 135 L CA 0.898 55.688 54.840 -0.082 0.000 0.775 135 L CB -0.446 41.568 42.059 -0.076 0.000 0.913 135 L HN 0.343 nan 8.230 nan 0.000 0.440 136 Q N -0.102 119.677 119.800 -0.035 0.000 2.212 136 Q HA -0.109 4.231 4.340 0.000 0.000 0.199 136 Q C 1.900 177.900 176.000 -0.000 0.000 0.950 136 Q CA 0.966 56.760 55.803 -0.015 0.000 0.863 136 Q CB 0.144 28.878 28.738 -0.008 0.000 0.944 136 Q HN 0.584 nan 8.270 nan 0.000 0.465 137 E N 0.275 120.486 120.200 0.019 0.000 2.208 137 E HA -0.042 4.308 4.350 0.000 0.000 0.193 137 E C 1.974 178.584 176.600 0.016 0.000 0.988 137 E CA 0.285 56.714 56.400 0.048 0.000 0.828 137 E CB 0.114 29.895 29.700 0.136 0.000 0.763 137 E HN 0.260 nan 8.360 nan 0.000 0.478 138 L N 0.743 121.960 121.223 -0.010 0.000 2.217 138 L HA -0.126 4.214 4.340 0.000 0.000 0.211 138 L C 2.169 179.014 176.870 -0.041 0.000 1.107 138 L CA 1.043 55.858 54.840 -0.043 0.000 0.783 138 L CB -0.119 41.906 42.059 -0.057 0.000 0.919 138 L HN 0.031 nan 8.230 nan 0.000 0.442 139 K N -0.203 120.179 120.400 -0.029 0.000 2.167 139 K HA -0.085 4.235 4.320 0.000 0.000 0.203 139 K C 1.875 178.461 176.600 -0.023 0.000 1.052 139 K CA 0.758 57.030 56.287 -0.026 0.000 0.956 139 K CB 0.120 32.608 32.500 -0.019 0.000 0.735 139 K HN 0.332 nan 8.250 nan 0.000 0.451 140 E N 0.843 121.033 120.200 -0.017 0.000 2.028 140 E HA -0.104 4.246 4.350 0.000 0.000 0.190 140 E C 1.889 178.474 176.600 -0.025 0.000 0.984 140 E CA 1.152 57.543 56.400 -0.014 0.000 0.800 140 E CB -0.037 29.662 29.700 -0.001 0.000 0.758 140 E HN 0.229 nan 8.360 nan 0.000 0.448 141 M N 0.849 120.430 119.600 -0.032 0.000 2.446 141 M HA -0.127 4.353 4.480 0.000 0.000 0.263 141 M C 1.302 177.555 176.300 -0.077 0.000 1.066 141 M CA 0.865 56.133 55.300 -0.054 0.000 1.087 141 M CB -0.037 32.524 32.600 -0.065 0.000 1.406 141 M HN -0.039 nan 8.290 nan 0.000 0.459 142 D N 0.591 120.950 120.400 -0.070 0.000 2.348 142 D HA -0.069 4.571 4.640 0.000 0.000 0.216 142 D C 1.241 177.496 176.300 -0.074 0.000 0.970 142 D CA 0.807 54.758 54.000 -0.081 0.000 0.889 142 D CB 0.093 40.857 40.800 -0.059 0.000 0.912 142 D HN 0.258 nan 8.370 nan 0.000 0.524 143 N N 0.031 118.696 118.700 -0.058 0.000 2.280 143 N HA -0.052 4.688 4.740 0.000 0.000 0.192 143 N C -0.215 175.257 175.510 -0.062 0.000 1.109 143 N CA 0.139 53.160 53.050 -0.049 0.000 0.855 143 N CB 0.497 38.967 38.487 -0.027 0.000 0.974 143 N HN 0.135 nan 8.380 nan 0.000 0.482 144 D N 1.855 122.207 120.400 -0.081 0.000 2.522 144 D HA 0.100 4.740 4.640 0.000 0.000 0.218 144 D C 1.408 177.614 176.300 -0.157 0.000 1.149 144 D CA -0.303 53.645 54.000 -0.087 0.000 0.981 144 D CB 0.456 41.215 40.800 -0.069 0.000 1.041 144 D HN -0.158 nan 8.370 nan 0.000 0.518 145 M N 1.122 120.577 119.600 -0.240 0.000 2.116 145 M HA -0.188 4.292 4.480 0.000 0.000 0.255 145 M C 1.833 177.833 176.300 -0.500 0.000 1.075 145 M CA 1.421 56.435 55.300 -0.476 0.000 1.087 145 M CB -1.473 30.591 32.600 -0.894 0.000 1.340 145 M HN 0.247 nan 8.290 nan 0.000 0.402 146 T N 1.126 115.480 114.554 -0.334 0.000 2.684 146 T HA -0.123 4.227 4.350 0.000 0.000 0.267 146 T C 1.698 176.426 174.700 0.048 0.000 1.036 146 T CA 1.540 63.635 62.100 -0.009 0.000 1.148 146 T CB -0.299 68.654 68.868 0.141 0.000 0.863 146 T HN 0.365 nan 8.240 nan 0.000 0.436 147 N N 0.729 119.409 118.700 -0.034 0.000 2.300 147 N HA 0.007 4.747 4.740 0.000 0.000 0.179 147 N C 1.956 177.414 175.510 -0.087 0.000 1.016 147 N CA 0.528 53.558 53.050 -0.034 0.000 0.876 147 N CB -0.337 38.097 38.487 -0.088 0.000 0.979 147 N HN 0.219 nan 8.380 nan 0.000 0.432 148 V N 1.091 120.895 119.914 -0.183 0.000 2.427 148 V HA -0.165 3.955 4.120 0.000 0.000 0.248 148 V C 2.213 178.089 176.094 -0.364 0.000 1.051 148 V CA 1.603 63.693 62.300 -0.350 0.000 1.048 148 V CB -0.795 30.815 31.823 -0.355 0.000 0.666 148 V HN 0.304 nan 8.190 nan 0.000 0.456 149 T N -0.173 114.285 114.554 -0.160 0.000 2.777 149 T HA -0.098 4.252 4.350 0.000 0.000 0.266 149 T C 1.642 176.305 174.700 -0.061 0.000 1.040 149 T CA 1.496 63.558 62.100 -0.064 0.000 1.141 149 T CB -0.337 68.513 68.868 -0.031 0.000 0.868 149 T HN 0.380 nan 8.240 nan 0.000 0.444 150 F N 1.593 121.487 119.950 -0.092 0.000 2.293 150 F HA -0.025 4.502 4.527 0.000 0.000 0.300 150 F C 2.283 178.160 175.800 0.127 0.000 1.086 150 F CA 0.651 58.642 58.000 -0.016 0.000 1.375 150 F CB -0.237 38.702 39.000 -0.102 0.000 1.045 150 F HN 0.084 nan 8.300 nan 0.000 0.516 151 D N -0.772 119.726 120.400 0.162 0.000 2.097 151 D HA -0.200 4.440 4.640 0.000 0.000 0.197 151 D C 2.264 178.703 176.300 0.233 0.000 0.984 151 D CA 1.404 55.466 54.000 0.103 0.000 0.826 151 D CB -0.631 40.112 40.800 -0.094 0.000 0.973 151 D HN 0.340 nan 8.370 nan 0.000 0.460 152 Y N 0.219 120.563 120.300 0.073 0.000 2.224 152 Y HA -0.195 4.355 4.550 0.000 0.000 0.289 152 Y C 2.394 178.315 175.900 0.035 0.000 1.146 152 Y CA -0.166 57.956 58.100 0.037 0.000 1.182 152 Y CB -0.003 38.455 38.460 -0.003 0.000 0.983 152 Y HN -0.021 nan 8.280 nan 0.000 0.524 153 L N -0.130 121.212 121.223 0.198 0.000 2.046 153 L HA -0.243 4.097 4.340 0.000 0.000 0.208 153 L C 1.863 178.778 176.870 0.075 0.000 1.077 153 L CA 2.011 56.889 54.840 0.063 0.000 0.747 153 L CB -0.701 41.336 42.059 -0.036 0.000 0.896 153 L HN 0.142 nan 8.230 nan 0.000 0.432 154 H N -0.871 118.305 119.070 0.178 0.000 2.395 154 H HA 0.109 4.665 4.556 0.000 0.000 0.299 154 H C 2.206 177.664 175.328 0.216 0.000 1.070 154 H CA 1.281 57.501 56.048 0.286 0.000 1.356 154 H CB -0.308 29.659 29.762 0.340 0.000 1.401 154 H HN 0.472 nan 8.280 nan 0.000 0.524 155 A N -0.583 122.415 122.820 0.296 0.000 1.948 155 A HA -0.236 4.084 4.320 0.000 0.000 0.220 155 A C 2.389 180.022 177.584 0.082 0.000 1.177 155 A CA 2.405 54.556 52.037 0.190 0.000 0.636 155 A CB -0.831 18.294 19.000 0.207 0.000 0.815 155 A HN 0.469 nan 8.150 nan 0.000 0.449 156 T N -1.907 112.653 114.554 0.010 0.000 3.033 156 T HA 0.322 4.672 4.350 0.000 0.000 0.248 156 T C 2.002 176.564 174.700 -0.231 0.000 1.040 156 T CA 1.177 63.217 62.100 -0.100 0.000 1.133 156 T CB -0.337 68.456 68.868 -0.124 0.000 0.895 156 T HN 0.492 nan 8.240 nan 0.000 0.465 157 A N 0.166 122.790 122.820 -0.328 0.000 1.978 157 A HA 0.129 4.449 4.320 0.000 0.000 0.220 157 A C 1.201 178.284 177.584 -0.835 0.000 1.170 157 A CA 1.170 52.743 52.037 -0.772 0.000 0.636 157 A CB -0.616 17.916 19.000 -0.780 0.000 0.810 157 A HN 0.628 nan 8.150 nan 0.000 0.448 158 F N 0.252 120.153 119.950 -0.082 0.000 2.850 158 F HA 0.175 4.702 4.527 0.000 0.000 0.329 158 F C 0.623 176.414 175.800 -0.015 0.000 1.182 158 F CA -0.793 57.201 58.000 -0.010 0.000 1.270 158 F CB 0.142 39.190 39.000 0.080 0.000 0.979 158 F HN 0.302 nan 8.300 nan 0.000 0.506 159 Q N 0.022 119.861 119.800 0.065 0.000 2.369 159 Q HA 0.290 4.630 4.340 0.000 0.000 0.295 159 Q C 1.236 177.266 176.000 0.050 0.000 1.075 159 Q CA 0.792 56.619 55.803 0.040 0.000 0.941 159 Q CB 0.558 29.278 28.738 -0.030 0.000 1.260 159 Q HN 0.515 nan 8.270 nan 0.000 0.417 160 G N 1.169 109.994 108.800 0.042 0.000 2.267 160 G HA2 -0.368 3.592 3.960 0.000 0.000 0.257 160 G HA3 -0.368 3.592 3.960 0.000 0.000 0.257 160 G C 0.360 175.287 174.900 0.045 0.000 0.998 160 G CA 0.680 45.801 45.100 0.035 0.000 0.620 160 G HN 1.193 nan 8.290 nan 0.000 0.529 161 T N -3.283 111.311 114.554 0.067 0.000 2.864 161 T HA 0.823 5.173 4.350 0.000 0.000 0.276 161 T C 1.661 176.372 174.700 0.019 0.000 1.006 161 T CA 0.731 62.857 62.100 0.045 0.000 0.970 161 T CB 1.357 70.259 68.868 0.057 0.000 1.420 161 T HN 1.267 nan 8.240 nan 0.000 0.601 162 A N -0.273 122.527 122.820 -0.034 0.000 1.930 162 A HA 0.281 4.601 4.320 0.000 0.000 0.215 162 A C 2.303 179.833 177.584 -0.090 0.000 1.176 162 A CA 0.592 52.592 52.037 -0.063 0.000 0.632 162 A CB -1.127 17.809 19.000 -0.105 0.000 0.819 162 A HN 0.741 nan 8.150 nan 0.000 0.445 163 L N -0.361 120.759 121.223 -0.172 0.000 2.549 163 L HA -0.119 4.221 4.340 0.000 0.000 0.229 163 L C 2.612 179.528 176.870 0.076 0.000 1.158 163 L CA 0.502 55.209 54.840 -0.222 0.000 0.842 163 L CB -0.227 41.402 42.059 -0.716 0.000 0.952 163 L HN 0.458 nan 8.230 nan 0.000 0.452 164 A N -0.420 122.475 122.820 0.125 0.000 2.119 164 A HA 0.012 4.332 4.320 0.000 0.000 0.216 164 A C 1.188 178.844 177.584 0.120 0.000 1.152 164 A CA 0.233 52.386 52.037 0.193 0.000 0.708 164 A CB -0.104 18.987 19.000 0.152 0.000 0.805 164 A HN 0.252 nan 8.150 nan 0.000 0.460 165 R N 0.781 121.312 120.500 0.052 0.000 2.459 165 R HA 0.362 4.702 4.340 0.000 0.000 0.281 165 R C 0.224 176.515 176.300 -0.015 0.000 1.050 165 R CA 0.305 56.418 56.100 0.021 0.000 1.055 165 R CB 0.567 30.870 30.300 0.005 0.000 1.045 165 R HN 0.404 nan 8.270 nan 0.000 0.495 166 T N -2.099 112.436 114.554 -0.032 0.000 2.882 166 T HA 0.097 4.447 4.350 0.000 0.000 0.287 166 T C 1.492 176.126 174.700 -0.110 0.000 1.014 166 T CA -0.906 61.144 62.100 -0.084 0.000 1.049 166 T CB 1.108 69.918 68.868 -0.098 0.000 1.001 166 T HN 0.219 nan 8.240 nan 0.000 0.525 167 V N 1.826 121.651 119.914 -0.148 0.000 2.358 167 V HA -0.082 4.038 4.120 0.000 0.000 0.246 167 V C 2.656 178.585 176.094 -0.275 0.000 1.047 167 V CA 1.877 64.086 62.300 -0.150 0.000 1.035 167 V CB -1.024 30.725 31.823 -0.124 0.000 0.658 167 V HN 0.875 nan 8.190 nan 0.000 0.452 168 E N 0.421 120.339 120.200 -0.470 0.000 2.204 168 E HA 0.217 4.567 4.350 0.000 0.000 0.195 168 E C 1.175 177.607 176.600 -0.279 0.000 0.990 168 E CA 0.797 56.771 56.400 -0.709 0.000 0.821 168 E CB -0.448 28.835 29.700 -0.695 0.000 0.750 168 E HN 0.676 nan 8.360 nan 0.000 0.477 169 G N -0.603 108.099 108.800 -0.164 0.000 2.756 169 G HA2 -0.213 3.747 3.960 0.000 0.000 0.678 169 G HA3 -0.213 3.747 3.960 0.000 0.000 0.678 169 G C -0.053 174.815 174.900 -0.053 0.000 1.349 169 G CA -0.481 44.577 45.100 -0.070 0.000 0.847 169 G HN 0.086 nan 8.290 nan 0.000 0.548 170 T N 0.249 114.793 114.554 -0.017 0.000 2.828 170 T HA 0.473 4.823 4.350 0.000 0.000 0.290 170 T C 1.940 176.633 174.700 -0.012 0.000 1.019 170 T CA 0.613 62.708 62.100 -0.007 0.000 1.031 170 T CB 1.168 70.045 68.868 0.016 0.000 1.001 170 T HN 0.759 nan 8.240 nan 0.000 0.531 171 T N 1.551 116.097 114.554 -0.014 0.000 2.777 171 T HA -0.094 4.256 4.350 0.000 0.000 0.266 171 T C 2.039 176.721 174.700 -0.030 0.000 1.040 171 T CA 0.933 63.017 62.100 -0.028 0.000 1.141 171 T CB -0.115 68.740 68.868 -0.023 0.000 0.868 171 T HN 0.495 nan 8.240 nan 0.000 0.444 172 E N 1.453 121.657 120.200 0.007 0.000 2.058 172 E HA -0.109 4.241 4.350 0.000 0.000 0.194 172 E C 2.249 178.883 176.600 0.057 0.000 0.997 172 E CA 1.113 57.542 56.400 0.048 0.000 0.801 172 E CB -0.563 29.204 29.700 0.111 0.000 0.746 172 E HN 0.358 nan 8.360 nan 0.000 0.450 173 N N 0.704 119.442 118.700 0.065 0.000 2.069 173 N HA -0.116 4.624 4.740 0.000 0.000 0.191 173 N C 2.017 177.576 175.510 0.082 0.000 1.031 173 N CA 0.871 53.970 53.050 0.082 0.000 0.852 173 N CB -0.388 38.139 38.487 0.066 0.000 1.018 173 N HN 0.169 nan 8.380 nan 0.000 0.423 174 I N 0.637 121.239 120.570 0.053 0.000 2.361 174 I HA -0.229 3.941 4.170 0.000 0.000 0.251 174 I C 1.644 177.790 176.117 0.049 0.000 1.133 174 I CA 1.124 62.475 61.300 0.086 0.000 1.413 174 I CB -0.064 37.915 38.000 -0.034 0.000 1.073 174 I HN 0.133 nan 8.210 nan 0.000 0.424 175 K N -0.618 119.708 120.400 -0.122 0.000 2.418 175 K HA -0.020 4.300 4.320 0.000 0.000 0.195 175 K C 1.042 177.359 176.600 -0.471 0.000 1.035 175 K CA 0.695 56.788 56.287 -0.324 0.000 1.003 175 K CB 0.170 32.360 32.500 -0.517 0.000 0.793 175 K HN 0.402 nan 8.250 nan 0.000 0.494 176 H N -0.728 118.374 119.070 0.053 0.000 3.233 176 H HA 0.193 4.749 4.556 0.000 0.000 0.263 176 H C 0.011 175.338 175.328 -0.002 0.000 1.168 176 H CA -0.317 55.744 56.048 0.022 0.000 1.159 176 H CB 0.429 30.199 29.762 0.013 0.000 1.593 176 H HN -0.012 nan 8.280 nan 0.000 0.580 177 L N 2.113 123.384 121.223 0.079 0.000 2.490 177 L HA 0.043 4.383 4.340 0.000 0.000 0.274 177 L C 0.510 177.303 176.870 -0.128 0.000 1.201 177 L CA 0.680 55.500 54.840 -0.035 0.000 0.869 177 L CB 0.603 42.609 42.059 -0.088 0.000 1.123 177 L HN 0.018 nan 8.230 nan 0.000 0.484 178 T N 3.031 117.513 114.554 -0.120 0.000 2.943 178 T HA 0.182 4.532 4.350 0.000 0.000 0.284 178 T C 1.077 175.670 174.700 -0.179 0.000 1.015 178 T CA -0.671 61.355 62.100 -0.124 0.000 1.042 178 T CB 1.838 70.667 68.868 -0.065 0.000 1.055 178 T HN 0.537 nan 8.240 nan 0.000 0.500 179 R N 1.354 121.760 120.500 -0.157 0.000 2.139 179 R HA -0.148 4.192 4.340 0.000 0.000 0.243 179 R C 2.097 178.325 176.300 -0.121 0.000 1.145 179 R CA 1.888 57.896 56.100 -0.154 0.000 0.976 179 R CB -0.855 29.381 30.300 -0.106 0.000 0.866 179 R HN 0.730 nan 8.270 nan 0.000 0.449 180 A N 0.774 123.539 122.820 -0.091 0.000 1.898 180 A HA -0.150 4.170 4.320 0.000 0.000 0.216 180 A C 1.632 179.178 177.584 -0.064 0.000 1.181 180 A CA 1.726 53.722 52.037 -0.068 0.000 0.620 180 A CB -0.368 18.601 19.000 -0.051 0.000 0.819 180 A HN 0.367 nan 8.150 nan 0.000 0.442 181 D N 0.497 120.854 120.400 -0.071 0.000 2.084 181 D HA -0.140 4.500 4.640 0.000 0.000 0.194 181 D C 1.881 178.160 176.300 -0.036 0.000 0.990 181 D CA 1.300 55.272 54.000 -0.046 0.000 0.826 181 D CB -0.408 40.358 40.800 -0.057 0.000 0.971 181 D HN 0.446 nan 8.370 nan 0.000 0.453 182 L N 0.607 121.765 121.223 -0.108 0.000 2.012 182 L HA -0.172 4.168 4.340 0.000 0.000 0.210 182 L C 2.545 179.393 176.870 -0.037 0.000 1.073 182 L CA 1.246 56.028 54.840 -0.096 0.000 0.748 182 L CB -0.718 41.218 42.059 -0.205 0.000 0.891 182 L HN 0.022 nan 8.230 nan 0.000 0.431 183 A N -0.295 122.483 122.820 -0.069 0.000 1.865 183 A HA -0.290 4.030 4.320 0.000 0.000 0.217 183 A C 2.586 180.131 177.584 -0.065 0.000 1.191 183 A CA 2.369 54.365 52.037 -0.068 0.000 0.623 183 A CB -0.960 17.999 19.000 -0.068 0.000 0.826 183 A HN 0.393 nan 8.150 nan 0.000 0.444 184 S N -1.976 113.695 115.700 -0.048 0.000 2.359 184 S HA -0.245 4.225 4.470 0.000 0.000 0.224 184 S C 1.882 176.436 174.600 -0.077 0.000 1.035 184 S CA 1.884 60.050 58.200 -0.057 0.000 1.018 184 S CB -0.612 62.570 63.200 -0.030 0.000 0.876 184 S HN 0.649 nan 8.310 nan 0.000 0.448 185 Y N 2.077 122.302 120.300 -0.125 0.000 2.053 185 Y HA -0.167 4.383 4.550 0.000 0.000 0.277 185 Y C 2.009 177.760 175.900 -0.249 0.000 1.159 185 Y CA 2.126 60.168 58.100 -0.097 0.000 1.125 185 Y CB -0.633 37.785 38.460 -0.071 0.000 0.969 185 Y HN 0.309 nan 8.280 nan 0.000 0.492 186 I N 0.212 120.618 120.570 -0.274 0.000 2.151 186 I HA -0.390 3.780 4.170 0.000 0.000 0.243 186 I C 2.065 177.941 176.117 -0.403 0.000 1.080 186 I CA 1.857 62.811 61.300 -0.576 0.000 1.339 186 I CB -0.623 37.198 38.000 -0.298 0.000 1.039 186 I HN 0.325 nan 8.210 nan 0.000 0.409 187 D N 0.559 120.813 120.400 -0.244 0.000 2.117 187 D HA -0.134 4.506 4.640 0.000 0.000 0.197 187 D C 2.208 178.365 176.300 -0.239 0.000 0.987 187 D CA 1.941 55.836 54.000 -0.175 0.000 0.829 187 D CB -0.394 40.331 40.800 -0.126 0.000 0.961 187 D HN 0.366 nan 8.370 nan 0.000 0.460 188 T N 0.255 114.582 114.554 -0.378 0.000 2.788 188 T HA -0.115 4.235 4.350 0.000 0.000 0.268 188 T C 1.564 175.851 174.700 -0.688 0.000 1.044 188 T CA 1.100 62.872 62.100 -0.547 0.000 1.139 188 T CB -0.034 68.382 68.868 -0.753 0.000 0.867 188 T HN 0.318 nan 8.240 nan 0.000 0.454 189 H N -0.670 118.167 119.070 -0.388 0.000 2.481 189 H HA 0.284 4.840 4.556 0.000 0.000 0.291 189 H C 0.498 175.812 175.328 -0.024 0.000 1.009 189 H CA -0.201 55.645 56.048 -0.335 0.000 1.282 189 H CB -0.133 29.235 29.762 -0.656 0.000 1.457 189 H HN 0.375 nan 8.280 nan 0.000 0.525 190 F N 3.092 122.995 119.950 -0.080 0.000 2.685 190 F HA 0.152 4.679 4.527 0.000 0.000 0.349 190 F C 0.302 176.100 175.800 -0.003 0.000 1.294 190 F CA -0.078 57.914 58.000 -0.012 0.000 1.201 190 F CB -0.146 38.862 39.000 0.013 0.000 1.615 190 F HN -0.245 nan 8.300 nan 0.000 0.674 191 K N 1.102 121.604 120.400 0.171 0.000 2.345 191 K HA 0.465 4.785 4.320 0.000 0.000 0.255 191 K C 0.643 177.298 176.600 0.092 0.000 0.934 191 K CA -0.500 55.849 56.287 0.102 0.000 0.801 191 K CB 2.080 34.605 32.500 0.043 0.000 1.137 191 K HN 0.391 nan 8.250 nan 0.000 0.424 192 A N 5.423 128.303 122.820 0.100 0.000 1.916 192 A HA -0.220 4.100 4.320 0.000 0.000 0.224 192 A C -0.446 177.167 177.584 0.047 0.000 1.366 192 A CA 2.173 54.260 52.037 0.083 0.000 0.692 192 A CB -1.667 17.384 19.000 0.086 0.000 0.841 192 A HN 0.664 nan 8.150 nan 0.000 0.480 193 P HA -0.158 nan 4.420 nan 0.000 0.219 193 P C 0.864 178.188 177.300 0.039 0.000 1.146 193 P CA 1.438 64.559 63.100 0.035 0.000 0.808 193 P CB -0.217 31.503 31.700 0.034 0.000 0.779 194 R N -1.319 119.208 120.500 0.045 0.000 2.391 194 R HA 0.341 4.681 4.340 0.000 0.000 0.249 194 R C 0.937 177.264 176.300 0.045 0.000 0.957 194 R CA 0.046 56.174 56.100 0.046 0.000 1.093 194 R CB -0.168 30.155 30.300 0.039 0.000 1.156 194 R HN 0.296 nan 8.270 nan 0.000 0.526 195 M N -0.263 119.360 119.600 0.038 0.000 2.690 195 M HA 0.460 4.940 4.480 0.000 0.000 0.302 195 M C -1.059 175.252 176.300 0.018 0.000 1.234 195 M CA -1.140 54.178 55.300 0.031 0.000 0.853 195 M CB 2.916 35.526 32.600 0.018 0.000 1.748 195 M HN -0.296 nan 8.290 nan 0.000 0.469 196 V N 2.146 122.087 119.914 0.045 0.000 2.668 196 V HA 0.391 4.511 4.120 0.000 0.000 0.304 196 V C -1.386 174.745 176.094 0.061 0.000 1.071 196 V CA -0.717 61.606 62.300 0.039 0.000 0.894 196 V CB 2.223 34.084 31.823 0.063 0.000 1.008 196 V HN 0.636 nan 8.190 nan 0.000 0.425 197 L N 4.953 126.153 121.223 -0.038 0.000 2.255 197 L HA 0.856 5.196 4.340 0.000 0.000 0.289 197 L C 0.268 177.167 176.870 0.049 0.000 1.046 197 L CA 0.163 54.983 54.840 -0.033 0.000 0.816 197 L CB 0.698 42.634 42.059 -0.205 0.000 1.197 197 L HN 0.826 nan 8.230 nan 0.000 0.427 198 A N 4.330 127.243 122.820 0.155 0.000 2.355 198 A HA 1.000 5.320 4.320 0.000 0.000 0.324 198 A C -0.903 176.755 177.584 0.123 0.000 1.117 198 A CA -0.005 52.076 52.037 0.073 0.000 0.785 198 A CB 1.506 20.446 19.000 -0.101 0.000 1.254 198 A HN 1.048 nan 8.150 nan 0.000 0.453 199 A N 0.269 123.120 122.820 0.051 0.000 2.574 199 A HA 0.927 5.247 4.320 0.000 0.000 0.297 199 A C -0.579 177.013 177.584 0.013 0.000 1.062 199 A CA 0.089 52.163 52.037 0.062 0.000 0.686 199 A CB 1.323 20.365 19.000 0.069 0.000 1.285 199 A HN 2.562 nan 8.150 nan 0.000 0.403 200 A N 0.215 123.043 122.820 0.013 0.000 2.549 200 A HA 1.049 5.369 4.320 0.000 0.000 0.297 200 A C 0.242 177.826 177.584 -0.001 0.000 1.061 200 A CA 0.263 52.293 52.037 -0.012 0.000 0.690 200 A CB 1.183 20.159 19.000 -0.039 0.000 1.287 200 A HN 2.910 nan 8.150 nan 0.000 0.402 201 G N -0.259 108.536 108.800 -0.008 0.000 2.265 201 G HA2 0.464 4.424 3.960 0.000 0.000 0.246 201 G HA3 0.464 4.424 3.960 0.000 0.000 0.246 201 G C 0.271 175.169 174.900 -0.003 0.000 1.299 201 G CA 0.021 45.118 45.100 -0.005 0.000 1.117 201 G HN 1.928 nan 8.290 nan 0.000 0.485 202 G N 0.446 109.245 108.800 -0.002 0.000 3.161 202 G HA2 0.583 4.543 3.960 0.000 0.000 0.293 202 G HA3 0.583 4.543 3.960 0.000 0.000 0.293 202 G C -0.157 174.746 174.900 0.005 0.000 0.893 202 G CA 0.010 45.110 45.100 -0.000 0.000 1.756 202 G HN 0.706 nan 8.290 nan 0.000 0.549 203 I N 0.154 120.731 120.570 0.013 0.000 2.730 203 I HA 0.299 4.469 4.170 0.000 0.000 0.298 203 I C 0.032 176.170 176.117 0.035 0.000 1.089 203 I CA -1.003 60.310 61.300 0.022 0.000 1.041 203 I CB 2.525 40.542 38.000 0.029 0.000 1.235 203 I HN 0.241 nan 8.210 nan 0.000 0.423 204 S N 2.467 118.188 115.700 0.034 0.000 2.474 204 S HA 0.111 4.581 4.470 0.000 0.000 0.276 204 S C 0.950 175.590 174.600 0.066 0.000 1.227 204 S CA -0.062 58.165 58.200 0.044 0.000 1.050 204 S CB 0.208 63.421 63.200 0.023 0.000 0.939 204 S HN 0.690 nan 8.310 nan 0.000 0.490 205 H N 5.786 124.854 119.070 -0.004 0.000 2.319 205 H HA -0.074 4.482 4.556 0.000 0.000 0.299 205 H C 1.951 177.280 175.328 0.002 0.000 1.092 205 H CA 2.499 58.544 56.048 -0.005 0.000 1.302 205 H CB 0.152 29.907 29.762 -0.011 0.000 1.373 205 H HN 0.641 nan 8.280 nan 0.000 0.497 206 K N 0.803 121.137 120.400 -0.110 0.000 2.057 206 K HA -0.133 4.187 4.320 0.000 0.000 0.207 206 K C 1.999 178.538 176.600 -0.101 0.000 1.049 206 K CA 1.722 57.921 56.287 -0.146 0.000 0.931 206 K CB -0.500 31.973 32.500 -0.045 0.000 0.714 206 K HN 0.521 nan 8.250 nan 0.000 0.440 207 E N 0.651 120.824 120.200 -0.046 0.000 2.150 207 E HA -0.112 4.238 4.350 0.000 0.000 0.193 207 E C 1.973 178.563 176.600 -0.018 0.000 0.985 207 E CA 0.640 57.029 56.400 -0.019 0.000 0.814 207 E CB -0.144 29.556 29.700 0.001 0.000 0.752 207 E HN 0.159 nan 8.360 nan 0.000 0.466 208 L N 0.437 121.638 121.223 -0.038 0.000 2.007 208 L HA -0.100 4.240 4.340 0.000 0.000 0.205 208 L C 2.308 179.151 176.870 -0.045 0.000 1.073 208 L CA 1.299 56.127 54.840 -0.020 0.000 0.744 208 L CB -0.658 41.400 42.059 -0.001 0.000 0.898 208 L HN 0.001 nan 8.230 nan 0.000 0.435 209 V N -0.007 119.812 119.914 -0.159 0.000 2.469 209 V HA -0.302 3.818 4.120 0.000 0.000 0.251 209 V C 2.166 178.230 176.094 -0.051 0.000 1.064 209 V CA 2.404 64.614 62.300 -0.150 0.000 1.066 209 V CB -0.592 31.054 31.823 -0.295 0.000 0.667 209 V HN 0.599 nan 8.190 nan 0.000 0.461 210 D N 0.395 120.773 120.400 -0.038 0.000 2.084 210 D HA -0.086 4.554 4.640 0.000 0.000 0.196 210 D C 2.205 178.539 176.300 0.056 0.000 0.985 210 D CA 1.721 55.722 54.000 0.001 0.000 0.826 210 D CB -0.298 40.499 40.800 -0.005 0.000 0.978 210 D HN 0.554 nan 8.370 nan 0.000 0.456 211 A N 1.108 123.985 122.820 0.095 0.000 2.019 211 A HA -0.060 4.260 4.320 0.000 0.000 0.219 211 A C 2.258 180.039 177.584 0.329 0.000 1.164 211 A CA 1.972 54.139 52.037 0.217 0.000 0.644 211 A CB -0.449 18.668 19.000 0.195 0.000 0.805 211 A HN 0.247 nan 8.150 nan 0.000 0.449 212 A N -0.097 122.855 122.820 0.219 0.000 1.873 212 A HA -0.136 4.184 4.320 0.000 0.000 0.215 212 A C 2.225 179.973 177.584 0.272 0.000 1.186 212 A CA 1.519 53.724 52.037 0.280 0.000 0.616 212 A CB -0.444 18.607 19.000 0.085 0.000 0.823 212 A HN 0.515 nan 8.150 nan 0.000 0.442 213 R N -0.924 119.654 120.500 0.129 0.000 2.096 213 R HA -0.165 4.175 4.340 0.000 0.000 0.235 213 R C 2.529 178.855 176.300 0.043 0.000 1.127 213 R CA 1.708 57.854 56.100 0.077 0.000 0.968 213 R CB -0.263 30.052 30.300 0.025 0.000 0.861 213 R HN 0.757 nan 8.270 nan 0.000 0.440 214 Q N -0.674 119.126 119.800 -0.000 0.000 2.119 214 Q HA -0.168 4.172 4.340 0.000 0.000 0.201 214 Q C 1.035 176.839 176.000 -0.326 0.000 0.972 214 Q CA 1.667 57.356 55.803 -0.190 0.000 0.847 214 Q CB 0.202 28.756 28.738 -0.308 0.000 0.903 214 Q HN 0.551 nan 8.270 nan 0.000 0.433 215 H N -2.584 116.499 119.070 0.023 0.000 2.639 215 H HA 0.151 4.707 4.556 0.000 0.000 0.267 215 H C -0.443 174.721 175.328 -0.274 0.000 0.958 215 H CA 0.112 56.088 56.048 -0.119 0.000 1.221 215 H CB 0.570 30.238 29.762 -0.158 0.000 1.446 215 H HN 0.033 nan 8.280 nan 0.000 0.512 216 F N 1.537 121.550 119.950 0.105 0.000 2.334 216 F HA 0.229 4.756 4.527 0.000 0.000 0.343 216 F C 0.904 176.717 175.800 0.022 0.000 1.136 216 F CA -0.468 57.568 58.000 0.060 0.000 1.237 216 F CB 0.897 39.933 39.000 0.059 0.000 1.525 216 F HN 0.118 nan 8.300 nan 0.000 0.528 217 S N -0.090 115.663 115.700 0.089 0.000 2.506 217 S HA 0.147 4.617 4.470 0.000 0.000 0.230 217 S C 1.543 176.155 174.600 0.020 0.000 1.066 217 S CA 0.254 58.478 58.200 0.041 0.000 0.940 217 S CB -0.574 62.622 63.200 -0.006 0.000 0.818 217 S HN 0.467 nan 8.310 nan 0.000 0.518 218 G N 3.295 112.105 108.800 0.016 0.000 2.193 218 G HA2 0.313 4.273 3.960 0.000 0.000 0.275 218 G HA3 0.313 4.273 3.960 0.000 0.000 0.275 218 G C 0.007 174.891 174.900 -0.027 0.000 0.882 218 G CA -0.088 45.014 45.100 0.002 0.000 1.135 218 G HN 0.374 nan 8.290 nan 0.000 0.349 219 V N 2.529 122.382 119.914 -0.102 0.000 2.953 219 V HA 0.473 4.593 4.120 0.000 0.000 0.304 219 V C 0.835 176.742 176.094 -0.312 0.000 1.073 219 V CA -0.334 61.852 62.300 -0.189 0.000 1.064 219 V CB 1.578 33.252 31.823 -0.248 0.000 1.047 219 V HN 0.916 nan 8.190 nan 0.000 0.478 220 S N 1.004 116.540 115.700 -0.272 0.000 2.565 220 S HA 0.636 5.106 4.470 0.000 0.000 0.290 220 S C -0.007 174.393 174.600 -0.334 0.000 1.150 220 S CA -0.544 57.525 58.200 -0.219 0.000 1.058 220 S CB 1.262 64.432 63.200 -0.050 0.000 1.032 220 S HN 0.395 nan 8.310 nan 0.000 0.510 221 F N 1.059 121.025 119.950 0.026 0.000 2.315 221 F HA 0.146 4.673 4.527 0.000 0.000 0.284 221 F C 1.958 177.793 175.800 0.058 0.000 1.049 221 F CA 0.420 58.441 58.000 0.036 0.000 1.323 221 F CB -0.868 38.150 39.000 0.029 0.000 1.113 221 F HN 0.681 nan 8.300 nan 0.000 0.544 222 T N -1.514 113.200 114.554 0.267 0.000 2.754 222 T HA 0.052 4.402 4.350 0.000 0.000 0.286 222 T C 0.737 175.543 174.700 0.176 0.000 0.997 222 T CA -0.112 62.114 62.100 0.210 0.000 0.982 222 T CB 0.361 69.297 68.868 0.114 0.000 1.027 222 T HN 0.438 nan 8.240 nan 0.000 0.529 223 Y N -0.782 119.553 120.300 0.058 0.000 2.490 223 Y HA 0.402 4.952 4.550 0.000 0.000 0.285 223 Y C 2.156 178.082 175.900 0.042 0.000 1.117 223 Y CA -0.002 58.124 58.100 0.044 0.000 1.262 223 Y CB -0.264 38.219 38.460 0.038 0.000 1.043 223 Y HN 0.444 nan 8.280 nan 0.000 0.553 224 K N 0.884 120.857 120.400 -0.712 0.000 2.439 224 K HA -0.046 4.274 4.320 0.000 0.000 0.197 224 K C 1.107 177.589 176.600 -0.195 0.000 1.041 224 K CA 0.993 56.966 56.287 -0.524 0.000 0.970 224 K CB -0.005 32.156 32.500 -0.565 0.000 0.773 224 K HN 0.552 nan 8.250 nan 0.000 0.479 225 E N 0.382 120.518 120.200 -0.106 0.000 2.478 225 E HA -0.059 4.291 4.350 0.000 0.000 0.194 225 E C 0.085 176.679 176.600 -0.010 0.000 1.045 225 E CA 0.472 56.852 56.400 -0.034 0.000 0.868 225 E CB 0.345 30.051 29.700 0.010 0.000 0.885 225 E HN 0.220 nan 8.360 nan 0.000 0.505 226 D N 0.231 120.628 120.400 -0.004 0.000 2.440 226 D HA 0.131 4.771 4.640 0.000 0.000 0.216 226 D C -0.379 175.937 176.300 0.026 0.000 1.150 226 D CA 0.002 54.016 54.000 0.023 0.000 0.832 226 D CB 0.765 41.593 40.800 0.046 0.000 0.992 226 D HN 0.019 nan 8.370 nan 0.000 0.502 227 A N 0.834 123.654 122.820 -0.000 0.000 2.260 227 A HA 0.471 4.791 4.320 0.000 0.000 0.308 227 A C -0.138 177.464 177.584 0.030 0.000 1.254 227 A CA -0.550 51.495 52.037 0.012 0.000 0.874 227 A CB 0.861 19.844 19.000 -0.029 0.000 1.153 227 A HN 0.083 nan 8.150 nan 0.000 0.527 228 V N 6.436 126.384 119.914 0.056 0.000 2.334 228 V HA 0.414 4.534 4.120 0.000 0.000 0.267 228 V C -1.863 174.289 176.094 0.098 0.000 1.040 228 V CA -1.929 60.419 62.300 0.079 0.000 0.866 228 V CB 0.897 32.772 31.823 0.086 0.000 1.019 228 V HN 0.859 nan 8.190 nan 0.000 0.468 229 P HA 0.176 nan 4.420 nan 0.000 0.262 229 P C -0.246 177.138 177.300 0.140 0.000 1.199 229 P CA 0.103 63.275 63.100 0.120 0.000 0.763 229 P CB 0.504 32.288 31.700 0.139 0.000 0.790 230 I N 3.871 124.501 120.570 0.100 0.000 2.471 230 I HA 0.108 4.278 4.170 0.000 0.000 0.286 230 I C 1.141 177.291 176.117 0.054 0.000 1.079 230 I CA -0.601 60.749 61.300 0.084 0.000 1.398 230 I CB 0.305 38.349 38.000 0.072 0.000 1.403 230 I HN 0.180 nan 8.210 nan 0.000 0.530 231 L N 8.104 129.336 121.223 0.014 0.000 2.417 231 L HA 0.291 4.631 4.340 0.000 0.000 0.268 231 L C -1.689 175.161 176.870 -0.034 0.000 1.158 231 L CA -1.668 53.139 54.840 -0.055 0.000 0.819 231 L CB 0.102 42.037 42.059 -0.206 0.000 1.112 231 L HN 0.433 nan 8.230 nan 0.000 0.458 232 P HA 0.135 nan 4.420 nan 0.000 0.276 232 P C -0.531 176.754 177.300 -0.025 0.000 1.230 232 P CA -0.498 62.594 63.100 -0.013 0.000 0.776 232 P CB 0.618 32.315 31.700 -0.006 0.000 0.888 233 R N 1.398 121.900 120.500 0.004 0.000 2.740 233 R HA 0.053 4.393 4.340 0.000 0.000 0.263 233 R C -0.304 176.002 176.300 0.010 0.000 0.997 233 R CA 0.399 56.509 56.100 0.016 0.000 1.108 233 R CB -0.011 30.317 30.300 0.048 0.000 0.969 233 R HN 0.551 nan 8.270 nan 0.000 0.431 234 C N 3.172 122.482 119.300 0.017 0.000 2.301 234 C HA 0.304 4.764 4.460 0.000 0.000 0.323 234 C C 0.669 175.785 174.990 0.209 0.000 1.265 234 C CA -0.758 58.284 59.018 0.041 0.000 1.503 234 C CB 0.762 28.408 27.740 -0.156 0.000 2.195 234 C HN 0.684 nan 8.230 nan 0.000 0.477 235 R N 2.944 123.573 120.500 0.215 0.000 2.347 235 R HA 0.275 4.615 4.340 0.000 0.000 0.304 235 R C -0.696 175.806 176.300 0.337 0.000 1.072 235 R CA -0.152 56.094 56.100 0.243 0.000 0.980 235 R CB 0.375 30.759 30.300 0.140 0.000 0.986 235 R HN 0.675 nan 8.270 nan 0.000 0.448 236 F N 3.153 123.221 119.950 0.198 0.000 2.399 236 F HA 0.256 4.783 4.527 0.000 0.000 0.342 236 F C -0.621 175.181 175.800 0.004 0.000 1.106 236 F CA 0.440 58.476 58.000 0.060 0.000 1.196 236 F CB 1.447 40.473 39.000 0.042 0.000 1.163 236 F HN 0.424 nan 8.300 nan 0.000 0.547 237 T N 4.545 118.588 114.554 -0.853 0.000 2.881 237 T HA 0.408 4.758 4.350 0.000 0.000 0.291 237 T C -0.094 174.225 174.700 -0.635 0.000 0.990 237 T CA -0.548 61.254 62.100 -0.496 0.000 0.976 237 T CB 1.193 69.881 68.868 -0.300 0.000 0.970 237 T HN 0.924 nan 8.240 nan 0.000 0.438 238 G N 2.657 111.318 108.800 -0.232 0.000 2.335 238 G HA2 0.491 4.451 3.960 0.000 0.000 0.268 238 G HA3 0.491 4.451 3.960 0.000 0.000 0.268 238 G C 0.063 174.840 174.900 -0.204 0.000 1.228 238 G CA -0.086 44.987 45.100 -0.045 0.000 0.968 238 G HN 0.951 nan 8.290 nan 0.000 0.459 239 S N 1.217 116.794 115.700 -0.205 0.000 2.669 239 S HA 0.706 5.176 4.470 0.000 0.000 0.266 239 S C -1.093 173.425 174.600 -0.137 0.000 1.149 239 S CA -0.929 57.058 58.200 -0.355 0.000 0.842 239 S CB 1.763 64.784 63.200 -0.300 0.000 1.160 239 S HN 0.987 nan 8.310 nan 0.000 0.487 240 E N -0.221 119.888 120.200 -0.152 0.000 2.366 240 E HA 0.758 5.108 4.350 0.000 0.000 0.278 240 E C -1.491 175.057 176.600 -0.087 0.000 0.923 240 E CA -1.039 55.340 56.400 -0.034 0.000 0.761 240 E CB 1.985 31.749 29.700 0.107 0.000 1.231 240 E HN 0.824 nan 8.360 nan 0.000 0.443 241 I N 1.487 122.001 120.570 -0.093 0.000 2.466 241 I HA 0.501 4.671 4.170 0.000 0.000 0.289 241 I C -1.328 174.709 176.117 -0.134 0.000 1.026 241 I CA -0.904 60.303 61.300 -0.155 0.000 1.078 241 I CB 1.187 39.041 38.000 -0.244 0.000 1.249 241 I HN 0.565 nan 8.210 nan 0.000 0.429 242 R N 6.471 126.898 120.500 -0.121 0.000 2.388 242 R HA 0.618 4.958 4.340 0.000 0.000 0.314 242 R C -0.903 175.349 176.300 -0.081 0.000 0.959 242 R CA -0.678 55.379 56.100 -0.072 0.000 0.851 242 R CB 1.894 32.176 30.300 -0.031 0.000 1.168 242 R HN 0.678 nan 8.270 nan 0.000 0.472 243 A N 3.915 126.702 122.820 -0.054 0.000 2.280 243 A HA 0.321 4.641 4.320 0.000 0.000 0.320 243 A C -0.186 177.418 177.584 0.034 0.000 1.366 243 A CA -0.548 51.482 52.037 -0.011 0.000 0.938 243 A CB 0.313 19.357 19.000 0.074 0.000 1.157 243 A HN 0.708 nan 8.150 nan 0.000 0.536 244 R N 2.099 122.611 120.500 0.021 0.000 2.294 244 R HA 0.461 4.801 4.340 0.000 0.000 0.319 244 R C -1.636 174.684 176.300 0.034 0.000 0.984 244 R CA -0.255 55.863 56.100 0.030 0.000 0.861 244 R CB 0.819 31.131 30.300 0.020 0.000 1.104 244 R HN 0.600 nan 8.270 nan 0.000 0.451 245 D N 2.927 123.352 120.400 0.041 0.000 2.337 245 D HA 0.118 4.758 4.640 0.000 0.000 0.238 245 D C -0.595 175.729 176.300 0.039 0.000 1.331 245 D CA -0.437 53.585 54.000 0.038 0.000 0.967 245 D CB 1.145 41.970 40.800 0.041 0.000 1.382 245 D HN 0.498 nan 8.370 nan 0.000 0.549 246 D N 2.012 122.431 120.400 0.033 0.000 2.392 246 D HA -0.021 4.619 4.640 0.000 0.000 0.228 246 D C 1.582 177.901 176.300 0.032 0.000 1.003 246 D CA 0.415 54.435 54.000 0.033 0.000 0.917 246 D CB 0.305 41.121 40.800 0.027 0.000 0.890 246 D HN 0.480 nan 8.370 nan 0.000 0.532 247 A N -0.018 122.820 122.820 0.030 0.000 2.178 247 A HA 0.096 4.416 4.320 0.000 0.000 0.211 247 A C 1.129 178.731 177.584 0.031 0.000 1.157 247 A CA -0.041 52.012 52.037 0.027 0.000 0.780 247 A CB -0.010 19.004 19.000 0.023 0.000 0.828 247 A HN 0.154 nan 8.150 nan 0.000 0.476 248 L N 0.931 122.177 121.223 0.039 0.000 2.349 248 L HA 0.177 4.517 4.340 0.000 0.000 0.275 248 L C -0.870 176.028 176.870 0.047 0.000 1.115 248 L CA -1.700 53.167 54.840 0.045 0.000 0.820 248 L CB 0.901 42.995 42.059 0.059 0.000 1.135 248 L HN 0.152 nan 8.230 nan 0.000 0.445 249 P HA -0.113 nan 4.420 nan 0.000 0.215 249 P C 0.240 177.563 177.300 0.038 0.000 1.157 249 P CA 1.311 64.430 63.100 0.032 0.000 0.868 249 P CB 0.125 31.833 31.700 0.014 0.000 0.788 250 V N -4.355 115.583 119.914 0.040 0.000 3.113 250 V HA 0.897 5.017 4.120 0.000 0.000 0.316 250 V C -0.625 175.534 176.094 0.108 0.000 1.125 250 V CA -1.380 60.947 62.300 0.044 0.000 1.026 250 V CB 1.320 33.098 31.823 -0.074 0.000 1.080 250 V HN 0.197 nan 8.190 nan 0.000 0.444 251 A N 0.724 123.607 122.820 0.104 0.000 2.340 251 A HA 0.794 5.114 4.320 0.000 0.000 0.331 251 A C -0.517 177.112 177.584 0.075 0.000 1.140 251 A CA -0.665 51.453 52.037 0.136 0.000 0.801 251 A CB 0.796 19.866 19.000 0.116 0.000 1.234 251 A HN 1.031 nan 8.150 nan 0.000 0.469 252 H N 0.352 119.437 119.070 0.024 0.000 2.469 252 H HA 0.614 5.170 4.556 0.000 0.000 0.342 252 H C -1.205 174.034 175.328 -0.150 0.000 1.115 252 H CA -0.431 55.603 56.048 -0.023 0.000 1.204 252 H CB 1.979 31.818 29.762 0.128 0.000 1.492 252 H HN 0.394 nan 8.280 nan 0.000 0.499 253 V N 1.494 121.201 119.914 -0.345 0.000 2.808 253 V HA 0.597 4.717 4.120 0.000 0.000 0.308 253 V C -0.700 175.126 176.094 -0.447 0.000 1.099 253 V CA -0.802 61.198 62.300 -0.500 0.000 0.920 253 V CB 1.872 33.123 31.823 -0.955 0.000 1.014 253 V HN 0.925 nan 8.190 nan 0.000 0.425 254 A N 4.116 126.765 122.820 -0.285 0.000 2.398 254 A HA 0.931 5.251 4.320 0.000 0.000 0.301 254 A C -1.731 175.660 177.584 -0.321 0.000 1.041 254 A CA -0.452 51.427 52.037 -0.264 0.000 0.711 254 A CB 1.638 20.451 19.000 -0.312 0.000 1.240 254 A HN 0.847 nan 8.150 nan 0.000 0.420 255 L N 1.867 122.755 121.223 -0.558 0.000 2.386 255 L HA 0.946 5.286 4.340 0.000 0.000 0.271 255 L C -0.170 176.459 176.870 -0.402 0.000 0.993 255 L CA 0.211 54.731 54.840 -0.533 0.000 0.819 255 L CB 1.864 43.407 42.059 -0.860 0.000 1.294 255 L HN 1.370 nan 8.230 nan 0.000 0.414 256 A N 3.419 126.224 122.820 -0.025 0.000 2.612 256 A HA 0.825 5.145 4.320 0.000 0.000 0.293 256 A C -1.505 176.253 177.584 0.290 0.000 1.075 256 A CA -0.157 51.980 52.037 0.166 0.000 0.680 256 A CB 1.622 20.751 19.000 0.216 0.000 1.279 256 A HN 1.139 nan 8.150 nan 0.000 0.411 257 V N -1.482 118.549 119.914 0.195 0.000 2.960 257 V HA 0.717 4.837 4.120 0.000 0.000 0.315 257 V C 0.077 175.946 176.094 -0.376 0.000 1.087 257 V CA -0.840 61.426 62.300 -0.056 0.000 0.982 257 V CB 1.559 33.366 31.823 -0.027 0.000 1.039 257 V HN 1.004 nan 8.190 nan 0.000 0.437 258 E N 1.014 120.594 120.200 -1.034 0.000 2.415 258 E HA 0.419 4.769 4.350 0.000 0.000 0.263 258 E C 0.295 176.785 176.600 -0.183 0.000 0.995 258 E CA 0.401 56.351 56.400 -0.750 0.000 0.915 258 E CB 0.919 30.111 29.700 -0.847 0.000 0.951 258 E HN 1.096 nan 8.360 nan 0.000 0.449 259 G N 3.863 112.629 108.800 -0.057 0.000 2.488 259 G HA2 0.263 4.223 3.960 0.000 0.000 0.318 259 G HA3 0.263 4.223 3.960 0.000 0.000 0.318 259 G C -1.764 173.102 174.900 -0.057 0.000 1.188 259 G CA -1.005 44.023 45.100 -0.121 0.000 0.944 259 G HN 0.430 nan 8.290 nan 0.000 0.495 260 P HA 0.096 nan 4.420 nan 0.000 0.214 260 P C 0.824 178.134 177.300 0.017 0.000 1.162 260 P CA 1.630 64.732 63.100 0.003 0.000 0.879 260 P CB 0.214 31.878 31.700 -0.060 0.000 0.786 261 G N -1.855 106.904 108.800 -0.068 0.000 2.528 261 G HA2 -0.053 3.908 3.960 0.000 0.000 0.681 261 G HA3 -0.053 3.908 3.960 0.000 0.000 0.681 261 G C -0.100 174.810 174.900 0.018 0.000 1.340 261 G CA -0.424 44.645 45.100 -0.051 0.000 0.855 261 G HN 0.005 nan 8.290 nan 0.000 0.649 262 W N 0.926 122.317 121.300 0.152 0.000 2.312 262 W HA -0.237 4.423 4.660 0.000 0.000 0.351 262 W C 2.981 179.701 176.519 0.336 0.000 1.454 262 W CA 3.265 60.735 57.345 0.208 0.000 1.340 262 W CB -0.824 28.683 29.460 0.077 0.000 1.070 262 W HN 1.311 nan 8.180 nan 0.000 0.472 263 A N -0.571 122.580 122.820 0.552 0.000 2.093 263 A HA -0.213 4.107 4.320 0.000 0.000 0.222 263 A C 0.938 178.679 177.584 0.262 0.000 1.162 263 A CA 1.680 53.958 52.037 0.402 0.000 0.655 263 A CB -0.844 18.326 19.000 0.283 0.000 0.805 263 A HN 0.260 nan 8.150 nan 0.000 0.461 264 D N -0.846 119.686 120.400 0.219 0.000 2.343 264 D HA 0.229 4.869 4.640 0.000 0.000 0.255 264 D C -1.625 174.752 176.300 0.128 0.000 1.187 264 D CA -1.879 52.206 54.000 0.141 0.000 0.875 264 D CB 1.165 42.024 40.800 0.099 0.000 1.136 264 D HN 0.017 nan 8.370 nan 0.000 0.469 265 P HA -0.108 nan 4.420 nan 0.000 0.219 265 P C 0.673 178.019 177.300 0.076 0.000 1.146 265 P CA 0.692 63.854 63.100 0.103 0.000 0.808 265 P CB 0.358 32.105 31.700 0.077 0.000 0.779 266 D N -1.093 119.331 120.400 0.041 0.000 2.228 266 D HA -0.160 4.480 4.640 0.000 0.000 0.203 266 D C 1.591 177.828 176.300 -0.105 0.000 0.988 266 D CA 0.802 54.791 54.000 -0.019 0.000 0.864 266 D CB -0.761 40.036 40.800 -0.004 0.000 0.928 266 D HN 0.180 nan 8.370 nan 0.000 0.469 267 N N 0.291 118.941 118.700 -0.084 0.000 2.272 267 N HA -0.112 4.628 4.740 0.000 0.000 0.185 267 N C 1.872 177.365 175.510 -0.028 0.000 1.014 267 N CA 0.367 53.340 53.050 -0.127 0.000 0.870 267 N CB 0.004 38.494 38.487 0.005 0.000 0.975 267 N HN 0.146 nan 8.380 nan 0.000 0.433 268 V N 0.552 120.496 119.914 0.051 0.000 2.515 268 V HA -0.130 3.990 4.120 0.000 0.000 0.250 268 V C 2.338 178.459 176.094 0.043 0.000 1.058 268 V CA 1.020 63.359 62.300 0.064 0.000 1.064 268 V CB -0.268 31.617 31.823 0.102 0.000 0.675 268 V HN 0.062 nan 8.190 nan 0.000 0.461 269 V N -0.441 119.470 119.914 -0.005 0.000 2.488 269 V HA -0.122 3.998 4.120 0.000 0.000 0.246 269 V C 2.241 178.297 176.094 -0.064 0.000 1.046 269 V CA 1.317 63.605 62.300 -0.020 0.000 1.053 269 V CB -0.450 31.354 31.823 -0.031 0.000 0.679 269 V HN 0.417 nan 8.190 nan 0.000 0.458 270 L N -0.658 120.450 121.223 -0.191 0.000 2.131 270 L HA -0.167 4.173 4.340 0.000 0.000 0.210 270 L C 2.650 179.499 176.870 -0.035 0.000 1.092 270 L CA 1.343 56.019 54.840 -0.274 0.000 0.759 270 L CB -0.787 40.929 42.059 -0.571 0.000 0.903 270 L HN 0.424 nan 8.230 nan 0.000 0.435 271 H N -1.023 118.074 119.070 0.044 0.000 2.462 271 H HA -0.028 4.528 4.556 0.000 0.000 0.292 271 H C 2.348 177.730 175.328 0.090 0.000 1.049 271 H CA 1.129 57.223 56.048 0.076 0.000 1.334 271 H CB 0.180 29.939 29.762 -0.006 0.000 1.404 271 H HN 0.140 nan 8.280 nan 0.000 0.544 272 V N 0.865 120.880 119.914 0.168 0.000 2.379 272 V HA -0.165 3.955 4.120 0.000 0.000 0.245 272 V C 2.750 178.928 176.094 0.140 0.000 1.044 272 V CA 1.290 63.671 62.300 0.135 0.000 1.036 272 V CB -0.860 31.016 31.823 0.089 0.000 0.664 272 V HN 0.417 nan 8.190 nan 0.000 0.453 273 A N 0.388 123.286 122.820 0.130 0.000 1.865 273 A HA -0.305 4.015 4.320 0.000 0.000 0.217 273 A C 2.046 179.764 177.584 0.223 0.000 1.191 273 A CA 2.409 54.539 52.037 0.156 0.000 0.623 273 A CB -0.991 18.093 19.000 0.140 0.000 0.826 273 A HN 0.655 nan 8.150 nan 0.000 0.444 274 N N -0.208 118.660 118.700 0.280 0.000 2.272 274 N HA -0.108 4.632 4.740 0.000 0.000 0.185 274 N C 1.813 177.455 175.510 0.219 0.000 1.014 274 N CA 0.784 53.991 53.050 0.261 0.000 0.870 274 N CB -0.187 38.461 38.487 0.269 0.000 0.975 274 N HN 0.542 nan 8.380 nan 0.000 0.433 275 A N 0.980 123.925 122.820 0.208 0.000 1.969 275 A HA -0.059 4.261 4.320 0.000 0.000 0.218 275 A C 2.047 179.679 177.584 0.080 0.000 1.169 275 A CA 0.746 52.885 52.037 0.169 0.000 0.635 275 A CB -0.341 18.795 19.000 0.227 0.000 0.810 275 A HN 0.183 nan 8.150 nan 0.000 0.445 276 I N -0.292 120.342 120.570 0.107 0.000 2.163 276 I HA -0.238 3.932 4.170 0.000 0.000 0.240 276 I C 2.267 178.435 176.117 0.086 0.000 1.081 276 I CA 1.349 62.697 61.300 0.080 0.000 1.353 276 I CB -0.356 37.696 38.000 0.087 0.000 1.054 276 I HN 0.271 nan 8.210 nan 0.000 0.407 277 I N 0.295 120.943 120.570 0.130 0.000 2.315 277 I HA -0.132 4.038 4.170 0.000 0.000 0.248 277 I C 1.739 177.994 176.117 0.230 0.000 1.117 277 I CA 0.966 62.355 61.300 0.150 0.000 1.404 277 I CB -1.005 37.096 38.000 0.168 0.000 1.071 277 I HN 0.512 nan 8.210 nan 0.000 0.419 278 G N 1.784 110.694 108.800 0.183 0.000 2.566 278 G HA2 -0.309 3.651 3.960 0.000 0.000 0.280 278 G HA3 -0.309 3.651 3.960 0.000 0.000 0.280 278 G C 0.104 175.107 174.900 0.171 0.000 1.225 278 G CA 0.498 45.679 45.100 0.135 0.000 0.966 278 G HN 0.644 nan 8.290 nan 0.000 0.560 279 R N -2.204 118.252 120.500 -0.073 0.000 2.741 279 R HA 0.746 5.086 4.340 0.000 0.000 0.274 279 R C -1.187 174.656 176.300 -0.761 0.000 1.029 279 R CA -0.835 54.909 56.100 -0.593 0.000 0.880 279 R CB 1.308 31.519 30.300 -0.148 0.000 1.264 279 R HN 1.807 nan 8.270 nan 0.000 0.465 280 Y N 0.479 120.003 120.300 -1.294 0.000 2.662 280 Y HA 0.450 5.000 4.550 0.000 0.000 0.334 280 Y C -2.414 172.830 175.900 -1.092 0.000 1.185 280 Y CA -0.514 56.730 58.100 -1.426 0.000 1.074 280 Y CB 2.213 40.090 38.460 -0.971 0.000 1.330 280 Y HN 1.072 nan 8.280 nan 0.000 0.458 281 D N 1.694 120.646 120.400 -2.413 0.000 2.654 281 D HA 0.287 4.927 4.640 0.000 0.000 0.231 281 D C -0.684 174.847 176.300 -1.280 0.000 1.239 281 D CA -0.754 52.486 54.000 -1.268 0.000 0.790 281 D CB 1.404 41.953 40.800 -0.418 0.000 1.480 281 D HN 0.609 nan 8.370 nan 0.000 0.442 282 R N 0.022 120.172 120.500 -0.584 0.000 2.447 282 R HA -0.020 4.320 4.340 0.000 0.000 0.215 282 R C 0.731 176.986 176.300 -0.074 0.000 1.130 282 R CA 1.596 57.562 56.100 -0.223 0.000 1.075 282 R CB -0.559 29.723 30.300 -0.030 0.000 0.824 282 R HN 0.650 nan 8.270 nan 0.000 0.484 283 T N -3.956 110.588 114.554 -0.018 0.000 3.091 283 T HA 0.172 4.522 4.350 0.000 0.000 0.277 283 T C 0.027 174.854 174.700 0.212 0.000 0.996 283 T CA -0.531 61.630 62.100 0.102 0.000 0.897 283 T CB 0.100 69.015 68.868 0.080 0.000 1.109 283 T HN -0.156 nan 8.240 nan 0.000 0.534 284 F N 2.979 122.844 119.950 -0.142 0.000 2.462 284 F HA 0.550 5.077 4.527 0.000 0.000 0.360 284 F C 1.795 177.608 175.800 0.021 0.000 1.134 284 F CA -1.340 56.629 58.000 -0.053 0.000 1.148 284 F CB 0.240 39.221 39.000 -0.032 0.000 1.147 284 F HN 0.229 nan 8.300 nan 0.000 0.550 285 G N 2.760 111.636 108.800 0.128 0.000 2.503 285 G HA2 -0.297 3.663 3.960 0.000 0.000 0.221 285 G HA3 -0.297 3.663 3.960 0.000 0.000 0.221 285 G C 1.913 176.890 174.900 0.128 0.000 1.131 285 G CA 0.872 46.033 45.100 0.101 0.000 0.756 285 G HN 0.843 nan 8.290 nan 0.000 0.572 286 G N 0.688 109.580 108.800 0.154 0.000 2.507 286 G HA2 0.142 4.102 3.960 0.000 0.000 0.221 286 G HA3 0.142 4.102 3.960 0.000 0.000 0.221 286 G C 1.534 176.521 174.900 0.145 0.000 1.119 286 G CA 1.454 46.652 45.100 0.164 0.000 0.751 286 G HN 1.498 nan 8.290 nan 0.000 0.574 287 G N 0.803 109.702 108.800 0.165 0.000 2.634 287 G HA2 -0.428 3.532 3.960 0.000 0.000 0.309 287 G HA3 -0.428 3.532 3.960 0.000 0.000 0.309 287 G C 1.142 176.004 174.900 -0.063 0.000 1.265 287 G CA 1.419 46.561 45.100 0.069 0.000 0.998 287 G HN 1.101 nan 8.290 nan 0.000 0.551 288 K N 0.407 120.665 120.400 -0.236 0.000 2.574 288 K HA 0.051 4.371 4.320 0.000 0.000 0.193 288 K C 1.533 177.919 176.600 -0.357 0.000 1.035 288 K CA 1.965 58.051 56.287 -0.335 0.000 0.982 288 K CB -0.196 32.066 32.500 -0.398 0.000 0.795 288 K HN 0.749 nan 8.250 nan 0.000 0.491 289 H N 0.199 119.270 119.070 0.002 0.000 2.652 289 H HA 0.267 4.823 4.556 0.000 0.000 0.274 289 H C -0.040 175.300 175.328 0.019 0.000 1.021 289 H CA -0.760 55.291 56.048 0.006 0.000 1.187 289 H CB 0.374 30.144 29.762 0.012 0.000 1.505 289 H HN -0.028 nan 8.280 nan 0.000 0.530 290 L N 1.020 122.308 121.223 0.110 0.000 2.543 290 L HA -0.111 4.229 4.340 0.000 0.000 0.285 290 L C 1.200 178.113 176.870 0.072 0.000 1.236 290 L CA 0.016 54.920 54.840 0.107 0.000 0.871 290 L CB 0.683 42.813 42.059 0.119 0.000 1.121 290 L HN 0.301 nan 8.230 nan 0.000 0.501 291 S N 0.586 116.327 115.700 0.067 0.000 2.383 291 S HA -0.129 4.341 4.470 0.000 0.000 0.227 291 S C 1.030 175.650 174.600 0.033 0.000 1.026 291 S CA 0.789 59.015 58.200 0.044 0.000 0.981 291 S CB -0.058 63.163 63.200 0.035 0.000 0.818 291 S HN 0.736 nan 8.310 nan 0.000 0.472 292 S N 1.783 117.511 115.700 0.045 0.000 2.506 292 S HA 0.102 4.572 4.470 0.000 0.000 0.291 292 S C 1.213 175.825 174.600 0.020 0.000 1.230 292 S CA -0.448 57.784 58.200 0.054 0.000 1.107 292 S CB 0.203 63.476 63.200 0.122 0.000 0.942 292 S HN 0.310 nan 8.310 nan 0.000 0.502 293 R N 2.879 123.374 120.500 -0.008 0.000 2.096 293 R HA -0.144 4.196 4.340 0.000 0.000 0.240 293 R C 2.119 178.362 176.300 -0.095 0.000 1.139 293 R CA 1.711 57.782 56.100 -0.048 0.000 0.952 293 R CB -0.587 29.682 30.300 -0.052 0.000 0.854 293 R HN 0.675 nan 8.270 nan 0.000 0.436 294 L N 0.920 122.065 121.223 -0.129 0.000 2.079 294 L HA -0.148 4.192 4.340 0.000 0.000 0.210 294 L C 2.252 179.007 176.870 -0.190 0.000 1.081 294 L CA 2.004 56.678 54.840 -0.277 0.000 0.752 294 L CB -0.656 41.075 42.059 -0.547 0.000 0.896 294 L HN 0.163 nan 8.230 nan 0.000 0.433 295 A N -0.450 122.388 122.820 0.031 0.000 1.877 295 A HA -0.103 4.217 4.320 0.000 0.000 0.216 295 A C 2.486 179.881 177.584 -0.316 0.000 1.186 295 A CA 1.958 53.962 52.037 -0.055 0.000 0.620 295 A CB -1.272 17.748 19.000 0.033 0.000 0.822 295 A HN 0.591 nan 8.150 nan 0.000 0.443 296 A N -0.195 122.516 122.820 -0.182 0.000 1.873 296 A HA -0.136 4.184 4.320 0.000 0.000 0.218 296 A C 2.209 179.650 177.584 -0.239 0.000 1.193 296 A CA 1.684 53.605 52.037 -0.193 0.000 0.629 296 A CB -0.758 18.174 19.000 -0.114 0.000 0.826 296 A HN 0.485 nan 8.150 nan 0.000 0.447 297 L N -0.883 120.223 121.223 -0.195 0.000 2.042 297 L HA -0.244 4.096 4.340 0.000 0.000 0.210 297 L C 3.136 179.891 176.870 -0.191 0.000 1.076 297 L CA 1.117 55.869 54.840 -0.146 0.000 0.749 297 L CB -0.578 41.437 42.059 -0.073 0.000 0.893 297 L HN 0.477 nan 8.230 nan 0.000 0.432 298 A N -0.420 122.232 122.820 -0.280 0.000 1.908 298 A HA -0.180 4.141 4.320 0.000 0.000 0.218 298 A C 2.315 179.702 177.584 -0.328 0.000 1.181 298 A CA 2.058 53.907 52.037 -0.314 0.000 0.627 298 A CB -0.847 17.905 19.000 -0.413 0.000 0.818 298 A HN 0.217 nan 8.150 nan 0.000 0.445 299 V N -0.127 119.531 119.914 -0.427 0.000 2.270 299 V HA -0.257 3.863 4.120 0.000 0.000 0.245 299 V C 2.550 178.494 176.094 -0.250 0.000 1.043 299 V CA 2.286 64.403 62.300 -0.305 0.000 1.014 299 V CB -0.738 30.911 31.823 -0.290 0.000 0.645 299 V HN 0.787 nan 8.190 nan 0.000 0.447 300 E N -0.319 119.686 120.200 -0.325 0.000 2.023 300 E HA -0.254 4.096 4.350 0.000 0.000 0.196 300 E C 1.988 178.317 176.600 -0.451 0.000 1.003 300 E CA 1.643 57.786 56.400 -0.427 0.000 0.809 300 E CB -0.113 29.229 29.700 -0.596 0.000 0.755 300 E HN 0.713 nan 8.360 nan 0.000 0.449 301 H N 0.237 119.225 119.070 -0.138 0.000 2.539 301 H HA 0.159 4.715 4.556 0.000 0.000 0.269 301 H C 0.032 175.281 175.328 -0.131 0.000 0.980 301 H CA 0.504 56.476 56.048 -0.127 0.000 1.152 301 H CB 0.234 29.916 29.762 -0.134 0.000 1.407 301 H HN 0.166 nan 8.280 nan 0.000 0.564 302 K N 0.872 121.225 120.400 -0.078 0.000 3.419 302 K HA -0.176 4.144 4.320 0.000 0.000 0.272 302 K C 0.718 177.258 176.600 -0.100 0.000 0.973 302 K CA 0.007 56.238 56.287 -0.094 0.000 0.749 302 K CB -1.565 30.887 32.500 -0.080 0.000 1.403 302 K HN 0.298 nan 8.250 nan 0.000 0.456 303 L N -1.115 120.037 121.223 -0.117 0.000 2.240 303 L HA -0.035 4.305 4.340 0.000 0.000 0.211 303 L C 1.344 178.112 176.870 -0.170 0.000 1.106 303 L CA 0.940 55.686 54.840 -0.156 0.000 0.793 303 L CB -0.075 41.861 42.059 -0.206 0.000 0.927 303 L HN 0.716 nan 8.230 nan 0.000 0.446 304 C N -5.275 113.954 119.300 -0.119 0.000 3.275 304 C HA 0.287 4.747 4.460 0.000 0.000 0.340 304 C C 1.375 176.347 174.990 -0.029 0.000 1.366 304 C CA -0.978 58.009 59.018 -0.052 0.000 1.227 304 C CB 1.046 28.791 27.740 0.008 0.000 1.512 304 C HN 0.148 nan 8.230 nan 0.000 0.461 305 H N 0.884 119.993 119.070 0.066 0.000 2.482 305 H HA 0.215 4.771 4.556 0.000 0.000 0.286 305 H C 0.986 176.316 175.328 0.004 0.000 1.017 305 H CA 1.848 57.919 56.048 0.038 0.000 1.322 305 H CB 0.454 30.221 29.762 0.008 0.000 1.426 305 H HN 0.982 nan 8.280 nan 0.000 0.546 306 S N -0.413 115.390 115.700 0.171 0.000 2.633 306 S HA 0.412 4.882 4.470 0.000 0.000 0.271 306 S C -1.424 173.311 174.600 0.225 0.000 1.112 306 S CA -1.064 57.180 58.200 0.073 0.000 0.828 306 S CB 1.579 64.778 63.200 -0.003 0.000 1.086 306 S HN 0.220 nan 8.310 nan 0.000 0.461 307 F N -0.518 119.494 119.950 0.103 0.000 2.678 307 F HA 0.850 5.377 4.527 0.000 0.000 0.308 307 F C -1.624 174.289 175.800 0.187 0.000 1.118 307 F CA -0.708 57.384 58.000 0.152 0.000 0.959 307 F CB 1.247 40.299 39.000 0.088 0.000 1.305 307 F HN 1.006 nan 8.300 nan 0.000 0.443 308 Q N 1.107 121.220 119.800 0.523 0.000 2.391 308 Q HA 0.644 4.984 4.340 0.000 0.000 0.279 308 Q C -1.515 174.822 176.000 0.563 0.000 1.028 308 Q CA -0.953 55.095 55.803 0.409 0.000 0.836 308 Q CB 2.432 31.405 28.738 0.392 0.000 1.414 308 Q HN 0.914 nan 8.270 nan 0.000 0.397 309 T N -0.692 114.115 114.554 0.421 0.000 2.927 309 T HA 0.851 5.201 4.350 0.000 0.000 0.281 309 T C -0.325 174.564 174.700 0.314 0.000 0.998 309 T CA -0.571 61.685 62.100 0.260 0.000 1.019 309 T CB 0.659 69.638 68.868 0.185 0.000 1.061 309 T HN 0.697 nan 8.240 nan 0.000 0.518 310 F N -1.172 118.856 119.950 0.130 0.000 2.688 310 F HA 0.672 5.199 4.527 0.000 0.000 0.308 310 F C -1.253 174.572 175.800 0.042 0.000 1.117 310 F CA -1.241 56.838 58.000 0.132 0.000 0.976 310 F CB 1.377 40.500 39.000 0.206 0.000 1.291 310 F HN 0.587 nan 8.300 nan 0.000 0.439 311 N N 1.431 120.346 118.700 0.358 0.000 2.791 311 N HA 0.238 4.978 4.740 0.000 0.000 0.265 311 N C -1.461 174.145 175.510 0.161 0.000 1.580 311 N CA -0.222 52.968 53.050 0.233 0.000 0.809 311 N CB 1.041 39.516 38.487 -0.020 0.000 1.178 311 N HN 0.722 nan 8.380 nan 0.000 0.499 312 T N 1.422 116.099 114.554 0.207 0.000 2.750 312 T HA 0.175 4.525 4.350 0.000 0.000 0.286 312 T C 0.173 174.651 174.700 -0.370 0.000 0.911 312 T CA 0.222 62.289 62.100 -0.055 0.000 1.130 312 T CB 0.028 68.891 68.868 -0.007 0.000 0.873 312 T HN 0.257 nan 8.240 nan 0.000 0.536 313 S N 2.948 118.247 115.700 -0.669 0.000 2.652 313 S HA 0.681 5.151 4.470 0.000 0.000 0.270 313 S C -0.663 173.249 174.600 -1.147 0.000 1.243 313 S CA -0.581 56.959 58.200 -1.100 0.000 0.999 313 S CB 0.691 62.680 63.200 -2.019 0.000 0.973 313 S HN 0.662 nan 8.310 nan 0.000 0.544 314 Y N -1.005 118.921 120.300 -0.622 0.000 2.744 314 Y HA 0.182 4.732 4.550 0.000 0.000 0.330 314 Y C 1.682 177.623 175.900 0.068 0.000 1.263 314 Y CA -0.977 57.078 58.100 -0.075 0.000 1.065 314 Y CB 0.960 39.428 38.460 0.013 0.000 1.306 314 Y HN 0.717 nan 8.280 nan 0.000 0.459 315 S N -0.089 115.915 115.700 0.508 0.000 2.353 315 S HA -0.215 4.255 4.470 0.000 0.000 0.222 315 S C 0.812 175.567 174.600 0.257 0.000 1.035 315 S CA 2.150 60.595 58.200 0.408 0.000 1.025 315 S CB -0.344 63.018 63.200 0.270 0.000 0.902 315 S HN 0.826 nan 8.310 nan 0.000 0.440 316 D N -0.605 119.903 120.400 0.180 0.000 2.469 316 D HA 0.304 4.944 4.640 0.000 0.000 0.213 316 D C 0.708 177.089 176.300 0.136 0.000 1.135 316 D CA 0.297 54.378 54.000 0.136 0.000 0.834 316 D CB 0.275 41.134 40.800 0.098 0.000 1.009 316 D HN 0.453 nan 8.370 nan 0.000 0.507 317 T N -1.821 112.832 114.554 0.164 0.000 2.598 317 T HA 0.679 5.029 4.350 0.000 0.000 0.289 317 T C -1.146 173.686 174.700 0.219 0.000 1.056 317 T CA 0.045 62.270 62.100 0.208 0.000 1.088 317 T CB 1.448 70.484 68.868 0.280 0.000 1.519 317 T HN 0.324 nan 8.240 nan 0.000 0.488 318 G N -0.063 108.931 108.800 0.324 0.000 2.328 318 G HA2 0.501 4.461 3.960 0.000 0.000 0.295 318 G HA3 0.501 4.461 3.960 0.000 0.000 0.295 318 G C -2.393 172.684 174.900 0.294 0.000 1.413 318 G CA -0.731 44.499 45.100 0.216 0.000 0.817 318 G HN 0.759 nan 8.290 nan 0.000 0.546 319 L N 0.600 121.966 121.223 0.239 0.000 2.372 319 L HA 0.554 4.894 4.340 0.000 0.000 0.274 319 L C -1.310 175.771 176.870 0.351 0.000 0.988 319 L CA -0.648 54.375 54.840 0.305 0.000 0.833 319 L CB 1.952 44.230 42.059 0.365 0.000 1.236 319 L HN 0.517 nan 8.230 nan 0.000 0.410 320 F N 3.209 123.185 119.950 0.043 0.000 2.402 320 F HA 0.806 5.333 4.527 0.000 0.000 0.355 320 F C 0.287 176.027 175.800 -0.100 0.000 1.123 320 F CA -0.089 57.862 58.000 -0.082 0.000 1.021 320 F CB 1.343 40.222 39.000 -0.202 0.000 1.160 320 F HN 0.440 nan 8.300 nan 0.000 0.451 321 G N 4.383 112.585 108.800 -0.996 0.000 2.588 321 G HA2 0.505 4.465 3.960 0.000 0.000 0.281 321 G HA3 0.505 4.465 3.960 0.000 0.000 0.281 321 G C -1.839 172.367 174.900 -1.157 0.000 1.223 321 G CA -0.282 44.353 45.100 -0.775 0.000 0.871 321 G HN 0.794 nan 8.290 nan 0.000 0.492 322 F N -1.113 118.434 119.950 -0.672 0.000 2.686 322 F HA 0.846 5.373 4.527 0.000 0.000 0.311 322 F C -1.097 174.813 175.800 0.182 0.000 1.128 322 F CA -1.331 56.520 58.000 -0.247 0.000 0.946 322 F CB 1.872 40.726 39.000 -0.243 0.000 1.336 322 F HN 0.762 nan 8.300 nan 0.000 0.457 323 H N 1.637 121.040 119.070 0.555 0.000 2.865 323 H HA 0.633 5.189 4.556 0.000 0.000 0.362 323 H C -2.248 173.336 175.328 0.427 0.000 1.114 323 H CA -0.842 55.400 56.048 0.325 0.000 1.208 323 H CB 2.343 32.281 29.762 0.292 0.000 1.727 323 H HN 0.817 nan 8.280 nan 0.000 0.534 324 F N 2.207 121.948 119.950 -0.349 0.000 2.626 324 F HA 0.641 5.168 4.527 0.000 0.000 0.311 324 F C -2.018 173.517 175.800 -0.442 0.000 1.088 324 F CA -1.032 56.796 58.000 -0.286 0.000 0.949 324 F CB 0.905 39.889 39.000 -0.027 0.000 1.322 324 F HN 0.129 nan 8.300 nan 0.000 0.461 325 V N 2.030 121.950 119.914 0.009 0.000 2.487 325 V HA 0.940 5.060 4.120 0.000 0.000 0.298 325 V C -0.261 175.949 176.094 0.193 0.000 1.028 325 V CA -0.262 61.952 62.300 -0.142 0.000 0.860 325 V CB 0.696 32.319 31.823 -0.332 0.000 0.991 325 V HN 1.322 nan 8.190 nan 0.000 0.427 326 A N 3.195 126.153 122.820 0.230 0.000 2.609 326 A HA 0.701 5.021 4.320 0.000 0.000 0.291 326 A C -1.119 176.604 177.584 0.232 0.000 1.096 326 A CA -0.807 51.393 52.037 0.273 0.000 0.684 326 A CB 1.249 20.347 19.000 0.163 0.000 1.282 326 A HN 0.699 nan 8.150 nan 0.000 0.412 327 D N 1.961 122.484 120.400 0.205 0.000 2.382 327 D HA 0.199 4.839 4.640 0.000 0.000 0.240 327 D C -1.353 175.007 176.300 0.100 0.000 1.146 327 D CA -0.785 53.309 54.000 0.158 0.000 0.897 327 D CB 0.784 41.657 40.800 0.121 0.000 1.197 327 D HN 0.287 nan 8.370 nan 0.000 0.432 328 P HA -0.142 nan 4.420 nan 0.000 0.218 328 P C 1.267 178.594 177.300 0.045 0.000 1.146 328 P CA 1.001 64.140 63.100 0.066 0.000 0.813 328 P CB 0.326 32.059 31.700 0.054 0.000 0.778 329 L N -0.488 120.754 121.223 0.031 0.000 2.592 329 L HA 0.101 4.441 4.340 0.000 0.000 0.227 329 L C 1.560 178.421 176.870 -0.015 0.000 1.127 329 L CA 0.676 55.520 54.840 0.006 0.000 0.884 329 L CB -0.345 41.714 42.059 -0.000 0.000 1.065 329 L HN 0.090 nan 8.230 nan 0.000 0.457 330 S N -2.476 113.218 115.700 -0.011 0.000 2.730 330 S HA 0.244 4.714 4.470 0.000 0.000 0.244 330 S C 1.333 175.892 174.600 -0.069 0.000 1.022 330 S CA -0.442 57.726 58.200 -0.054 0.000 1.014 330 S CB 0.000 63.158 63.200 -0.071 0.000 0.963 330 S HN 0.211 nan 8.310 nan 0.000 0.540 331 I N 1.862 122.433 120.570 0.001 0.000 2.142 331 I HA -0.150 4.020 4.170 0.000 0.000 0.240 331 I C 2.538 178.656 176.117 0.002 0.000 1.078 331 I CA 1.848 63.186 61.300 0.063 0.000 1.343 331 I CB -0.492 37.599 38.000 0.152 0.000 1.046 331 I HN 0.309 nan 8.210 nan 0.000 0.405 332 D N 1.133 121.530 120.400 -0.006 0.000 2.104 332 D HA -0.223 4.417 4.640 0.000 0.000 0.194 332 D C 1.817 178.085 176.300 -0.053 0.000 0.994 332 D CA 1.489 55.478 54.000 -0.017 0.000 0.830 332 D CB -0.021 40.756 40.800 -0.038 0.000 0.959 332 D HN 0.217 nan 8.370 nan 0.000 0.452 333 D N -0.661 119.671 120.400 -0.114 0.000 2.144 333 D HA -0.144 4.496 4.640 0.000 0.000 0.200 333 D C 1.948 178.166 176.300 -0.137 0.000 0.978 333 D CA 0.639 54.557 54.000 -0.136 0.000 0.833 333 D CB -0.252 40.433 40.800 -0.192 0.000 0.961 333 D HN 0.261 nan 8.370 nan 0.000 0.470 334 M N 0.417 119.846 119.600 -0.285 0.000 2.067 334 M HA -0.138 4.342 4.480 0.000 0.000 0.260 334 M C 2.047 178.001 176.300 -0.576 0.000 1.069 334 M CA 1.258 56.227 55.300 -0.552 0.000 1.117 334 M CB -0.422 31.626 32.600 -0.920 0.000 1.334 334 M HN -0.062 nan 8.290 nan 0.000 0.407 335 M N -0.367 119.012 119.600 -0.368 0.000 2.108 335 M HA -0.168 4.312 4.480 0.000 0.000 0.261 335 M C 1.898 178.122 176.300 -0.127 0.000 1.066 335 M CA 1.814 57.064 55.300 -0.083 0.000 1.107 335 M CB -0.957 31.732 32.600 0.148 0.000 1.356 335 M HN 0.424 nan 8.290 nan 0.000 0.406 336 F N -0.049 119.770 119.950 -0.219 0.000 2.069 336 F HA -0.254 4.273 4.527 0.000 0.000 0.298 336 F C 2.173 177.821 175.800 -0.252 0.000 1.113 336 F CA 2.109 59.986 58.000 -0.204 0.000 1.214 336 F CB -0.855 38.031 39.000 -0.190 0.000 0.978 336 F HN 0.267 nan 8.300 nan 0.000 0.474 337 C N 0.616 119.764 119.300 -0.254 0.000 2.440 337 C HA -0.017 4.443 4.460 0.000 0.000 0.278 337 C C 3.137 177.812 174.990 -0.524 0.000 1.295 337 C CA 0.882 59.674 59.018 -0.376 0.000 1.738 337 C CB -1.868 25.718 27.740 -0.258 0.000 1.987 337 C HN 0.668 nan 8.230 nan 0.000 0.492 338 A N 0.435 122.875 122.820 -0.633 0.000 1.845 338 A HA -0.249 4.071 4.320 0.000 0.000 0.215 338 A C 2.108 179.248 177.584 -0.739 0.000 1.195 338 A CA 1.637 53.125 52.037 -0.915 0.000 0.616 338 A CB -0.781 17.430 19.000 -1.315 0.000 0.832 338 A HN 0.718 nan 8.150 nan 0.000 0.443 339 Q N -0.781 118.712 119.800 -0.512 0.000 2.181 339 Q HA -0.136 4.204 4.340 0.000 0.000 0.205 339 Q C 2.115 177.974 176.000 -0.235 0.000 0.980 339 Q CA 1.085 56.722 55.803 -0.277 0.000 0.862 339 Q CB -0.427 28.203 28.738 -0.180 0.000 0.905 339 Q HN 0.719 nan 8.270 nan 0.000 0.429 340 G N 1.062 109.609 108.800 -0.423 0.000 2.418 340 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 340 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 340 G C 1.295 176.073 174.900 -0.203 0.000 1.158 340 G CA 0.461 45.327 45.100 -0.390 0.000 0.771 340 G HN 0.185 nan 8.290 nan 0.000 0.545 341 E N -0.092 119.979 120.200 -0.215 0.000 2.150 341 E HA -0.075 4.275 4.350 0.000 0.000 0.193 341 E C 2.115 178.778 176.600 0.107 0.000 0.985 341 E CA 0.387 56.727 56.400 -0.100 0.000 0.814 341 E CB -0.259 29.326 29.700 -0.191 0.000 0.752 341 E HN 0.576 nan 8.360 nan 0.000 0.466 342 W N 0.574 121.816 121.300 -0.098 0.000 2.388 342 W HA -0.052 4.608 4.660 0.000 0.000 0.294 342 W C 2.101 178.648 176.519 0.047 0.000 1.212 342 W CA 0.751 58.107 57.345 0.019 0.000 1.271 342 W CB -0.459 29.044 29.460 0.071 0.000 1.126 342 W HN 0.067 nan 8.180 nan 0.000 0.535 343 M N -0.578 119.169 119.600 0.246 0.000 2.099 343 M HA -0.140 4.340 4.480 0.000 0.000 0.262 343 M C 2.050 178.428 176.300 0.129 0.000 1.067 343 M CA 1.473 56.887 55.300 0.189 0.000 1.124 343 M CB -1.632 31.037 32.600 0.114 0.000 1.353 343 M HN -0.024 nan 8.290 nan 0.000 0.410 344 R N 0.115 120.652 120.500 0.062 0.000 2.139 344 R HA -0.131 4.209 4.340 0.000 0.000 0.243 344 R C 2.256 178.590 176.300 0.058 0.000 1.145 344 R CA 1.125 57.245 56.100 0.033 0.000 0.976 344 R CB -0.376 29.922 30.300 -0.005 0.000 0.866 344 R HN 0.330 nan 8.270 nan 0.000 0.449 345 L N -0.497 120.781 121.223 0.090 0.000 1.970 345 L HA -0.305 4.035 4.340 0.000 0.000 0.212 345 L C 2.475 179.379 176.870 0.057 0.000 1.071 345 L CA 1.515 56.403 54.840 0.081 0.000 0.751 345 L CB -0.410 41.713 42.059 0.107 0.000 0.889 345 L HN 0.404 nan 8.230 nan 0.000 0.432 346 C N -1.897 117.445 119.300 0.071 0.000 2.432 346 C HA -0.126 4.334 4.460 0.000 0.000 0.280 346 C C 2.821 177.828 174.990 0.029 0.000 1.353 346 C CA 1.272 60.321 59.018 0.050 0.000 1.766 346 C CB -1.018 26.791 27.740 0.115 0.000 1.924 346 C HN 0.621 nan 8.230 nan 0.000 0.509 347 T N -0.247 114.340 114.554 0.056 0.000 3.056 347 T HA 0.016 4.366 4.350 0.000 0.000 0.241 347 T C 1.352 176.073 174.700 0.035 0.000 1.006 347 T CA 1.386 63.515 62.100 0.048 0.000 1.115 347 T CB -0.118 68.808 68.868 0.098 0.000 0.939 347 T HN 0.542 nan 8.240 nan 0.000 0.462 348 S N 0.819 116.537 115.700 0.030 0.000 2.952 348 S HA 0.294 4.764 4.470 0.000 0.000 0.251 348 S C 0.294 174.905 174.600 0.017 0.000 1.021 348 S CA -0.536 57.675 58.200 0.019 0.000 1.067 348 S CB 0.030 63.234 63.200 0.007 0.000 1.002 348 S HN 0.332 nan 8.310 nan 0.000 0.574 349 T N 3.734 118.301 114.554 0.023 0.000 2.939 349 T HA 0.186 4.536 4.350 0.000 0.000 0.312 349 T C 0.306 175.018 174.700 0.020 0.000 1.064 349 T CA 0.743 62.858 62.100 0.025 0.000 1.136 349 T CB 0.447 69.333 68.868 0.030 0.000 1.035 349 T HN 0.359 nan 8.240 nan 0.000 0.538 350 T N 2.743 117.309 114.554 0.021 0.000 2.952 350 T HA 0.234 4.584 4.350 0.000 0.000 0.286 350 T C 1.370 176.082 174.700 0.021 0.000 1.024 350 T CA -0.925 61.185 62.100 0.018 0.000 1.029 350 T CB 1.586 70.463 68.868 0.015 0.000 1.094 350 T HN 0.514 nan 8.240 nan 0.000 0.515 351 E N 1.097 121.309 120.200 0.019 0.000 2.072 351 E HA -0.078 4.272 4.350 0.000 0.000 0.191 351 E C 2.376 178.990 176.600 0.023 0.000 0.985 351 E CA 1.100 57.513 56.400 0.021 0.000 0.801 351 E CB -0.378 29.333 29.700 0.018 0.000 0.750 351 E HN 0.535 nan 8.360 nan 0.000 0.452 352 S N 1.457 117.169 115.700 0.020 0.000 2.370 352 S HA -0.186 4.284 4.470 0.000 0.000 0.226 352 S C 1.843 176.458 174.600 0.025 0.000 1.033 352 S CA 1.224 59.436 58.200 0.020 0.000 1.011 352 S CB -0.246 62.963 63.200 0.016 0.000 0.852 352 S HN 0.340 nan 8.310 nan 0.000 0.457 353 E N 0.680 120.896 120.200 0.026 0.000 2.058 353 E HA -0.145 4.205 4.350 0.000 0.000 0.194 353 E C 2.450 179.075 176.600 0.041 0.000 0.997 353 E CA 1.642 58.061 56.400 0.032 0.000 0.801 353 E CB -0.480 29.239 29.700 0.032 0.000 0.746 353 E HN 0.587 nan 8.360 nan 0.000 0.450 354 V N 0.005 119.944 119.914 0.041 0.000 2.358 354 V HA -0.200 3.920 4.120 0.000 0.000 0.246 354 V C 2.324 178.448 176.094 0.049 0.000 1.047 354 V CA 1.836 64.165 62.300 0.048 0.000 1.035 354 V CB -0.565 31.284 31.823 0.043 0.000 0.658 354 V HN 0.107 nan 8.190 nan 0.000 0.452 355 K N 0.561 120.985 120.400 0.040 0.000 2.034 355 K HA -0.303 4.017 4.320 0.000 0.000 0.214 355 K C 2.582 179.208 176.600 0.043 0.000 1.051 355 K CA 2.455 58.764 56.287 0.037 0.000 0.931 355 K CB -0.361 32.156 32.500 0.029 0.000 0.715 355 K HN 0.539 nan 8.250 nan 0.000 0.446 356 R N 0.015 120.542 120.500 0.044 0.000 2.070 356 R HA -0.136 4.204 4.340 0.000 0.000 0.233 356 R C 2.231 178.582 176.300 0.084 0.000 1.137 356 R CA 1.511 57.643 56.100 0.054 0.000 0.945 356 R CB -0.396 29.930 30.300 0.044 0.000 0.845 356 R HN 0.321 nan 8.270 nan 0.000 0.430 357 A N 1.082 123.952 122.820 0.082 0.000 1.978 357 A HA -0.193 4.127 4.320 0.000 0.000 0.220 357 A C 2.008 179.672 177.584 0.133 0.000 1.170 357 A CA 1.663 53.769 52.037 0.115 0.000 0.636 357 A CB -0.302 18.756 19.000 0.097 0.000 0.810 357 A HN 0.362 nan 8.150 nan 0.000 0.448 358 K N -0.300 120.155 120.400 0.092 0.000 2.025 358 K HA -0.102 4.218 4.320 0.000 0.000 0.207 358 K C 1.872 178.510 176.600 0.063 0.000 1.049 358 K CA 1.324 57.656 56.287 0.075 0.000 0.933 358 K CB -0.202 32.335 32.500 0.061 0.000 0.714 358 K HN 0.416 nan 8.250 nan 0.000 0.438 359 N N 0.558 119.291 118.700 0.055 0.000 2.069 359 N HA -0.203 4.537 4.740 0.000 0.000 0.191 359 N C 1.854 177.384 175.510 0.034 0.000 1.031 359 N CA 1.442 54.504 53.050 0.020 0.000 0.852 359 N CB -0.493 38.002 38.487 0.013 0.000 1.018 359 N HN 0.314 nan 8.380 nan 0.000 0.423 360 H N 0.560 119.634 119.070 0.007 0.000 2.387 360 H HA -0.063 4.493 4.556 0.000 0.000 0.299 360 H C 1.997 177.332 175.328 0.013 0.000 1.099 360 H CA 1.271 57.327 56.048 0.015 0.000 1.315 360 H CB -0.259 29.526 29.762 0.037 0.000 1.380 360 H HN 0.079 nan 8.280 nan 0.000 0.513 361 L N 0.479 121.720 121.223 0.030 0.000 2.109 361 L HA -0.036 4.304 4.340 0.000 0.000 0.207 361 L C 2.273 179.094 176.870 -0.081 0.000 1.086 361 L CA 1.408 56.230 54.840 -0.030 0.000 0.760 361 L CB -0.514 41.567 42.059 0.038 0.000 0.910 361 L HN 0.183 nan 8.230 nan 0.000 0.437 362 R N -0.480 119.998 120.500 -0.037 0.000 2.070 362 R HA -0.138 4.202 4.340 0.000 0.000 0.232 362 R C 2.291 178.571 176.300 -0.034 0.000 1.138 362 R CA 1.826 57.924 56.100 -0.003 0.000 0.936 362 R CB -0.871 29.441 30.300 0.019 0.000 0.839 362 R HN 0.606 nan 8.270 nan 0.000 0.429 363 S N 0.519 116.167 115.700 -0.086 0.000 2.469 363 S HA -0.051 4.419 4.470 0.000 0.000 0.238 363 S C 2.023 176.547 174.600 -0.127 0.000 0.998 363 S CA 0.899 59.042 58.200 -0.095 0.000 0.957 363 S CB -0.024 63.107 63.200 -0.114 0.000 0.764 363 S HN 0.387 nan 8.310 nan 0.000 0.514 364 A N 3.019 125.728 122.820 -0.186 0.000 1.898 364 A HA 0.138 4.458 4.320 0.000 0.000 0.214 364 A C 2.359 179.880 177.584 -0.105 0.000 1.183 364 A CA 1.276 53.203 52.037 -0.183 0.000 0.622 364 A CB -0.736 18.125 19.000 -0.232 0.000 0.824 364 A HN 0.753 nan 8.150 nan 0.000 0.444 365 M N -1.145 118.400 119.600 -0.092 0.000 2.132 365 M HA -0.030 4.450 4.480 0.000 0.000 0.263 365 M C 1.701 178.007 176.300 0.009 0.000 1.065 365 M CA 2.023 57.291 55.300 -0.054 0.000 1.122 365 M CB -0.741 31.820 32.600 -0.065 0.000 1.365 365 M HN -0.008 nan 8.290 nan 0.000 0.411 366 V N 1.790 121.717 119.914 0.022 0.000 2.490 366 V HA -0.195 3.925 4.120 0.000 0.000 0.250 366 V C 2.961 179.062 176.094 0.011 0.000 1.061 366 V CA 1.922 64.246 62.300 0.040 0.000 1.064 366 V CB -1.189 30.670 31.823 0.060 0.000 0.670 366 V HN 0.692 nan 8.190 nan 0.000 0.461 367 A N -1.055 121.756 122.820 -0.014 0.000 2.119 367 A HA -0.131 4.189 4.320 0.000 0.000 0.216 367 A C 1.972 179.548 177.584 -0.013 0.000 1.152 367 A CA 0.763 52.789 52.037 -0.019 0.000 0.708 367 A CB -0.277 18.700 19.000 -0.038 0.000 0.805 367 A HN 0.628 nan 8.150 nan 0.000 0.460 368 Q N -0.718 119.076 119.800 -0.010 0.000 2.365 368 Q HA 0.244 4.584 4.340 0.000 0.000 0.203 368 Q C -0.062 175.933 176.000 -0.009 0.000 0.929 368 Q CA 0.255 56.054 55.803 -0.006 0.000 0.948 368 Q CB 0.057 28.796 28.738 0.000 0.000 1.043 368 Q HN 0.602 nan 8.270 nan 0.000 0.505 369 L N 0.069 121.288 121.223 -0.007 0.000 3.288 369 L HA 0.282 4.622 4.340 0.000 0.000 0.293 369 L C -0.465 176.398 176.870 -0.011 0.000 1.294 369 L CA -0.239 54.592 54.840 -0.016 0.000 1.006 369 L CB 0.733 42.787 42.059 -0.008 0.000 1.407 369 L HN -0.084 nan 8.230 nan 0.000 0.592 370 D N 1.661 122.057 120.400 -0.007 0.000 2.564 370 D HA 0.532 5.172 4.640 0.000 0.000 0.226 370 D C 0.480 176.780 176.300 -0.001 0.000 1.149 370 D CA 0.609 54.608 54.000 -0.003 0.000 0.994 370 D CB 0.499 41.299 40.800 -0.001 0.000 1.029 370 D HN 0.378 nan 8.370 nan 0.000 0.517 371 G N 0.635 109.432 108.800 -0.004 0.000 2.355 371 G HA2 -0.122 3.838 3.960 0.000 0.000 0.619 371 G HA3 -0.122 3.838 3.960 0.000 0.000 0.619 371 G C 0.921 175.816 174.900 -0.008 0.000 1.337 371 G CA -0.117 44.983 45.100 0.000 0.000 0.993 371 G HN 0.212 nan 8.290 nan 0.000 0.599 372 T N -2.768 111.785 114.554 -0.001 0.000 2.770 372 T HA -0.019 4.331 4.350 0.000 0.000 0.263 372 T C 2.377 177.072 174.700 -0.008 0.000 1.039 372 T CA 2.722 64.819 62.100 -0.005 0.000 1.142 372 T CB -0.766 68.106 68.868 0.008 0.000 0.868 372 T HN 0.829 nan 8.240 nan 0.000 0.435 373 T N 3.334 117.892 114.554 0.007 0.000 2.684 373 T HA -0.041 4.309 4.350 0.000 0.000 0.267 373 T C -0.286 174.377 174.700 -0.062 0.000 1.036 373 T CA 1.649 63.729 62.100 -0.033 0.000 1.148 373 T CB -1.401 67.465 68.868 -0.005 0.000 0.863 373 T HN 0.469 nan 8.240 nan 0.000 0.436 374 P HA 0.032 nan 4.420 nan 0.000 0.218 374 P C 1.601 178.851 177.300 -0.083 0.000 1.149 374 P CA 0.775 63.850 63.100 -0.041 0.000 0.817 374 P CB -0.210 31.480 31.700 -0.018 0.000 0.785 375 V N 0.107 119.970 119.914 -0.086 0.000 2.453 375 V HA -0.188 3.932 4.120 0.000 0.000 0.247 375 V C 2.997 178.972 176.094 -0.199 0.000 1.048 375 V CA 1.790 64.015 62.300 -0.124 0.000 1.049 375 V CB -1.519 30.250 31.823 -0.090 0.000 0.672 375 V HN 0.229 nan 8.190 nan 0.000 0.457 376 C N 0.501 119.697 119.300 -0.174 0.000 2.425 376 C HA -0.144 4.316 4.460 0.000 0.000 0.277 376 C C 2.861 177.475 174.990 -0.626 0.000 1.280 376 C CA 1.659 60.521 59.018 -0.260 0.000 1.744 376 C CB -0.605 27.112 27.740 -0.038 0.000 1.989 376 C HN 0.693 nan 8.230 nan 0.000 0.491 377 E N 0.314 120.269 120.200 -0.408 0.000 2.150 377 E HA -0.132 4.218 4.350 0.000 0.000 0.193 377 E C 2.086 178.391 176.600 -0.492 0.000 0.985 377 E CA 2.129 58.279 56.400 -0.416 0.000 0.814 377 E CB -0.381 29.329 29.700 0.018 0.000 0.752 377 E HN 0.633 nan 8.360 nan 0.000 0.466 378 T N 0.497 114.827 114.554 -0.372 0.000 2.737 378 T HA -0.059 4.291 4.350 0.000 0.000 0.265 378 T C 1.852 176.235 174.700 -0.529 0.000 1.038 378 T CA 1.401 63.273 62.100 -0.380 0.000 1.144 378 T CB -0.232 68.419 68.868 -0.362 0.000 0.866 378 T HN 0.149 nan 8.240 nan 0.000 0.434 379 I N 1.133 121.390 120.570 -0.522 0.000 2.113 379 I HA -0.134 4.036 4.170 0.000 0.000 0.238 379 I C 2.947 178.775 176.117 -0.481 0.000 1.070 379 I CA 1.440 62.477 61.300 -0.439 0.000 1.332 379 I CB -0.947 36.840 38.000 -0.355 0.000 1.044 379 I HN 0.322 nan 8.210 nan 0.000 0.402 380 G N 0.206 108.481 108.800 -0.875 0.000 2.513 380 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 380 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 380 G C 1.751 176.326 174.900 -0.542 0.000 1.160 380 G CA 1.327 45.862 45.100 -0.942 0.000 0.767 380 G HN 0.397 nan 8.290 nan 0.000 0.571 381 S N -0.430 114.937 115.700 -0.555 0.000 2.355 381 S HA -0.068 4.402 4.470 0.000 0.000 0.222 381 S C 1.935 176.373 174.600 -0.270 0.000 1.031 381 S CA 0.985 59.004 58.200 -0.302 0.000 0.993 381 S CB -0.500 62.566 63.200 -0.222 0.000 0.859 381 S HN 0.601 nan 8.310 nan 0.000 0.453 382 H N 0.976 119.853 119.070 -0.320 0.000 2.319 382 H HA -0.007 4.549 4.556 0.000 0.000 0.299 382 H C 2.086 177.318 175.328 -0.161 0.000 1.092 382 H CA 1.357 57.289 56.048 -0.193 0.000 1.302 382 H CB -0.187 29.568 29.762 -0.012 0.000 1.373 382 H HN 0.260 nan 8.280 nan 0.000 0.497 383 L N 0.109 121.325 121.223 -0.012 0.000 2.093 383 L HA -0.177 4.163 4.340 0.000 0.000 0.208 383 L C 2.471 179.307 176.870 -0.058 0.000 1.085 383 L CA 0.420 55.245 54.840 -0.025 0.000 0.755 383 L CB -0.266 41.772 42.059 -0.036 0.000 0.904 383 L HN 0.199 nan 8.230 nan 0.000 0.435 384 L N 0.004 121.167 121.223 -0.100 0.000 2.201 384 L HA -0.108 4.232 4.340 0.000 0.000 0.212 384 L C 2.025 178.796 176.870 -0.166 0.000 1.105 384 L CA 1.628 56.417 54.840 -0.085 0.000 0.775 384 L CB -0.551 41.481 42.059 -0.045 0.000 0.913 384 L HN 0.281 nan 8.230 nan 0.000 0.440 385 N N -2.558 115.920 118.700 -0.370 0.000 2.510 385 N HA 0.009 4.749 4.740 0.000 0.000 0.186 385 N C 0.886 176.152 175.510 -0.406 0.000 1.051 385 N CA 0.678 53.370 53.050 -0.596 0.000 0.877 385 N CB 0.220 37.858 38.487 -1.415 0.000 1.183 385 N HN 0.295 nan 8.380 nan 0.000 0.443 386 Y N -0.153 120.069 120.300 -0.130 0.000 2.481 386 Y HA 0.397 4.947 4.550 0.000 0.000 0.247 386 Y C 1.374 177.242 175.900 -0.053 0.000 1.151 386 Y CA -0.454 57.599 58.100 -0.079 0.000 1.238 386 Y CB 0.030 38.395 38.460 -0.158 0.000 1.179 386 Y HN -0.003 nan 8.280 nan 0.000 0.524 387 G N 1.996 110.833 108.800 0.060 0.000 2.273 387 G HA2 -0.293 3.667 3.960 0.000 0.000 0.280 387 G HA3 -0.293 3.667 3.960 0.000 0.000 0.280 387 G C 0.109 175.035 174.900 0.043 0.000 1.047 387 G CA 0.641 45.766 45.100 0.042 0.000 0.869 387 G HN 0.572 nan 8.290 nan 0.000 0.502 388 R N -2.948 117.587 120.500 0.059 0.000 3.231 388 R HA 0.514 4.854 4.340 0.000 0.000 0.279 388 R C -0.862 175.490 176.300 0.085 0.000 0.990 388 R CA -1.107 55.014 56.100 0.035 0.000 0.879 388 R CB 0.444 30.744 30.300 0.000 0.000 1.289 388 R HN 0.295 nan 8.270 nan 0.000 0.529 389 R N 1.901 122.430 120.500 0.048 0.000 2.441 389 R HA 0.492 4.832 4.340 0.000 0.000 0.284 389 R C -0.702 175.636 176.300 0.065 0.000 1.070 389 R CA -0.283 55.888 56.100 0.118 0.000 1.047 389 R CB 0.684 30.964 30.300 -0.032 0.000 1.016 389 R HN 0.658 nan 8.270 nan 0.000 0.477 390 I N 4.335 125.034 120.570 0.214 0.000 2.354 390 I HA 0.191 4.361 4.170 0.000 0.000 0.286 390 I C 0.109 176.076 176.117 -0.249 0.000 1.007 390 I CA -0.734 60.397 61.300 -0.282 0.000 1.167 390 I CB 1.584 39.031 38.000 -0.921 0.000 1.320 390 I HN 0.850 nan 8.210 nan 0.000 0.458 391 S N 5.949 121.513 115.700 -0.228 0.000 2.576 391 S HA 0.185 4.655 4.470 0.000 0.000 0.272 391 S C 1.177 175.723 174.600 -0.090 0.000 1.352 391 S CA -0.475 57.645 58.200 -0.134 0.000 1.021 391 S CB 0.996 64.129 63.200 -0.113 0.000 0.887 391 S HN 0.597 nan 8.310 nan 0.000 0.542 392 L N 0.652 121.894 121.223 0.030 0.000 2.131 392 L HA -0.110 4.230 4.340 0.000 0.000 0.210 392 L C 2.920 179.849 176.870 0.098 0.000 1.092 392 L CA 1.914 56.844 54.840 0.150 0.000 0.759 392 L CB -0.615 41.506 42.059 0.103 0.000 0.903 392 L HN 0.935 nan 8.230 nan 0.000 0.435 393 E N 0.273 120.469 120.200 -0.008 0.000 2.153 393 E HA -0.269 4.082 4.350 0.000 0.000 0.194 393 E C 2.040 178.635 176.600 -0.009 0.000 0.988 393 E CA 1.172 57.552 56.400 -0.033 0.000 0.811 393 E CB 0.128 29.785 29.700 -0.072 0.000 0.746 393 E HN 0.466 nan 8.360 nan 0.000 0.466 394 E N -0.187 119.978 120.200 -0.059 0.000 2.016 394 E HA -0.167 4.183 4.350 0.000 0.000 0.190 394 E C 1.795 178.424 176.600 0.048 0.000 0.985 394 E CA 1.038 57.383 56.400 -0.093 0.000 0.802 394 E CB -0.282 29.255 29.700 -0.272 0.000 0.762 394 E HN 0.417 nan 8.360 nan 0.000 0.448 395 W N 1.607 122.907 121.300 -0.001 0.000 2.302 395 W HA -0.268 4.392 4.660 0.000 0.000 0.320 395 W C 2.376 178.916 176.519 0.035 0.000 1.241 395 W CA 0.756 58.112 57.345 0.018 0.000 1.264 395 W CB -0.311 29.174 29.460 0.041 0.000 1.154 395 W HN 0.281 nan 8.180 nan 0.000 0.483 396 D N -0.217 120.371 120.400 0.313 0.000 2.149 396 D HA -0.214 4.426 4.640 0.000 0.000 0.198 396 D C 2.157 178.554 176.300 0.162 0.000 0.990 396 D CA 1.801 55.931 54.000 0.216 0.000 0.839 396 D CB -0.271 40.635 40.800 0.176 0.000 0.948 396 D HN 0.094 nan 8.370 nan 0.000 0.460 397 S N -0.150 115.626 115.700 0.126 0.000 2.368 397 S HA -0.144 4.326 4.470 0.000 0.000 0.225 397 S C 2.062 176.723 174.600 0.102 0.000 1.030 397 S CA 0.983 59.234 58.200 0.086 0.000 0.999 397 S CB -0.017 63.209 63.200 0.043 0.000 0.844 397 S HN 0.276 nan 8.310 nan 0.000 0.459 398 R N 0.247 120.835 120.500 0.146 0.000 2.062 398 R HA 0.121 4.461 4.340 0.000 0.000 0.229 398 R C 2.373 178.756 176.300 0.138 0.000 1.128 398 R CA 1.610 57.803 56.100 0.154 0.000 0.960 398 R CB -0.516 29.932 30.300 0.248 0.000 0.855 398 R HN 0.436 nan 8.270 nan 0.000 0.432 399 I N 0.775 121.438 120.570 0.155 0.000 2.208 399 I HA -0.285 3.885 4.170 0.000 0.000 0.245 399 I C 2.001 178.175 176.117 0.094 0.000 1.097 399 I CA 1.301 62.668 61.300 0.112 0.000 1.363 399 I CB -0.219 37.846 38.000 0.107 0.000 1.051 399 I HN 0.110 nan 8.210 nan 0.000 0.413 400 S N 0.663 116.423 115.700 0.100 0.000 2.419 400 S HA -0.123 4.347 4.470 0.000 0.000 0.233 400 S C 2.079 176.718 174.600 0.065 0.000 1.016 400 S CA 1.190 59.440 58.200 0.082 0.000 0.974 400 S CB -0.253 62.999 63.200 0.087 0.000 0.786 400 S HN 0.561 nan 8.310 nan 0.000 0.492 401 A N 0.969 123.829 122.820 0.065 0.000 2.119 401 A HA 0.217 4.537 4.320 0.000 0.000 0.216 401 A C 0.921 178.534 177.584 0.047 0.000 1.152 401 A CA 0.166 52.234 52.037 0.052 0.000 0.708 401 A CB -0.224 18.807 19.000 0.051 0.000 0.805 401 A HN 0.273 nan 8.150 nan 0.000 0.460 402 V N 2.469 122.414 119.914 0.052 0.000 2.572 402 V HA 0.320 4.440 4.120 0.000 0.000 0.291 402 V C -0.207 175.910 176.094 0.039 0.000 1.039 402 V CA -0.046 62.281 62.300 0.045 0.000 1.055 402 V CB 0.671 32.524 31.823 0.050 0.000 0.969 402 V HN 0.709 nan 8.190 nan 0.000 0.482 403 D N 3.297 123.716 120.400 0.032 0.000 2.566 403 D HA 0.627 5.267 4.640 0.000 0.000 0.254 403 D C 0.728 177.043 176.300 0.024 0.000 1.090 403 D CA -0.153 53.864 54.000 0.028 0.000 1.034 403 D CB 1.533 42.347 40.800 0.024 0.000 1.434 403 D HN 0.434 nan 8.370 nan 0.000 0.509 404 A N 0.374 123.208 122.820 0.023 0.000 1.869 404 A HA -0.278 4.042 4.320 0.000 0.000 0.218 404 A C 2.107 179.699 177.584 0.014 0.000 1.203 404 A CA 2.587 54.636 52.037 0.020 0.000 0.638 404 A CB -0.945 18.067 19.000 0.018 0.000 0.831 404 A HN 0.663 nan 8.150 nan 0.000 0.450 405 R N -1.207 119.300 120.500 0.011 0.000 2.113 405 R HA -0.205 4.135 4.340 0.000 0.000 0.244 405 R C 2.294 178.595 176.300 0.002 0.000 1.142 405 R CA 2.191 58.294 56.100 0.005 0.000 0.953 405 R CB -0.354 29.948 30.300 0.004 0.000 0.860 405 R HN 0.602 nan 8.270 nan 0.000 0.438 406 M N -0.159 119.445 119.600 0.008 0.000 2.117 406 M HA -0.174 4.306 4.480 0.000 0.000 0.262 406 M C 1.973 178.275 176.300 0.003 0.000 1.065 406 M CA 1.564 56.868 55.300 0.007 0.000 1.114 406 M CB 0.130 32.739 32.600 0.015 0.000 1.361 406 M HN 0.109 nan 8.290 nan 0.000 0.408 407 V N 0.324 120.242 119.914 0.007 0.000 2.295 407 V HA -0.298 3.822 4.120 0.000 0.000 0.246 407 V C 2.286 178.376 176.094 -0.007 0.000 1.049 407 V CA 1.953 64.254 62.300 0.002 0.000 1.024 407 V CB -0.840 30.994 31.823 0.018 0.000 0.648 407 V HN 0.476 nan 8.190 nan 0.000 0.447 408 R N -0.009 120.490 120.500 -0.002 0.000 2.070 408 R HA -0.167 4.173 4.340 0.000 0.000 0.233 408 R C 2.147 178.434 176.300 -0.022 0.000 1.137 408 R CA 1.878 57.973 56.100 -0.008 0.000 0.945 408 R CB -0.608 29.688 30.300 -0.007 0.000 0.845 408 R HN 0.540 nan 8.270 nan 0.000 0.430 409 D N 0.277 120.664 120.400 -0.022 0.000 2.092 409 D HA -0.139 4.501 4.640 0.000 0.000 0.193 409 D C 2.041 178.324 176.300 -0.027 0.000 0.994 409 D CA 1.203 55.185 54.000 -0.030 0.000 0.828 409 D CB -0.367 40.420 40.800 -0.023 0.000 0.963 409 D HN 0.022 nan 8.370 nan 0.000 0.450 410 V N 0.783 120.691 119.914 -0.010 0.000 2.343 410 V HA -0.252 3.868 4.120 0.000 0.000 0.247 410 V C 2.753 178.863 176.094 0.026 0.000 1.051 410 V CA 1.304 63.620 62.300 0.027 0.000 1.036 410 V CB -0.515 31.313 31.823 0.008 0.000 0.654 410 V HN 0.282 nan 8.190 nan 0.000 0.451 411 C N -0.372 118.897 119.300 -0.051 0.000 2.446 411 C HA -0.115 4.345 4.460 0.000 0.000 0.277 411 C C 3.140 178.097 174.990 -0.055 0.000 1.275 411 C CA 1.297 60.251 59.018 -0.106 0.000 1.727 411 C CB -1.034 26.652 27.740 -0.091 0.000 2.010 411 C HN 0.594 nan 8.230 nan 0.000 0.486 412 S N 0.443 116.130 115.700 -0.022 0.000 2.383 412 S HA -0.231 4.239 4.470 0.000 0.000 0.229 412 S C 1.876 176.469 174.600 -0.011 0.000 1.030 412 S CA 1.641 59.849 58.200 0.014 0.000 1.002 412 S CB -0.325 62.843 63.200 -0.053 0.000 0.829 412 S HN 0.712 nan 8.310 nan 0.000 0.467 413 K N 0.106 120.454 120.400 -0.088 0.000 2.002 413 K HA -0.135 4.185 4.320 0.000 0.000 0.209 413 K C 1.601 177.983 176.600 -0.362 0.000 1.048 413 K CA 1.598 57.744 56.287 -0.235 0.000 0.930 413 K CB -0.242 32.067 32.500 -0.320 0.000 0.714 413 K HN 0.398 nan 8.250 nan 0.000 0.438 414 Y N -0.134 120.050 120.300 -0.194 0.000 2.490 414 Y HA 0.113 4.663 4.550 0.000 0.000 0.285 414 Y C 1.735 177.488 175.900 -0.245 0.000 1.117 414 Y CA 0.400 58.350 58.100 -0.249 0.000 1.262 414 Y CB 0.310 38.535 38.460 -0.391 0.000 1.043 414 Y HN 0.042 nan 8.280 nan 0.000 0.553 415 I N -2.766 117.739 120.570 -0.109 0.000 3.132 415 I HA -0.068 4.102 4.170 0.000 0.000 0.255 415 I C 0.250 176.352 176.117 -0.024 0.000 1.118 415 I CA -0.229 60.973 61.300 -0.163 0.000 1.463 415 I CB -0.319 37.475 38.000 -0.342 0.000 1.356 415 I HN -0.156 nan 8.210 nan 0.000 0.463 416 Y N 4.103 124.378 120.300 -0.042 0.000 2.865 416 Y HA -0.198 4.352 4.550 0.000 0.000 0.338 416 Y C 0.723 176.659 175.900 0.060 0.000 1.269 416 Y CA 0.587 58.709 58.100 0.037 0.000 1.585 416 Y CB -0.292 38.184 38.460 0.027 0.000 1.224 416 Y HN 0.257 nan 8.280 nan 0.000 0.554 417 D N 2.644 122.731 120.400 -0.522 0.000 2.751 417 D HA -0.226 4.414 4.640 0.000 0.000 0.233 417 D C -0.875 175.403 176.300 -0.037 0.000 1.149 417 D CA 0.759 54.619 54.000 -0.234 0.000 0.682 417 D CB -0.497 40.175 40.800 -0.214 0.000 1.068 417 D HN 0.369 nan 8.370 nan 0.000 0.429 418 K N -0.330 120.071 120.400 0.001 0.000 2.123 418 K HA 0.495 4.815 4.320 0.000 0.000 0.248 418 K C -0.057 176.616 176.600 0.122 0.000 0.969 418 K CA -0.557 55.762 56.287 0.054 0.000 0.882 418 K CB 1.503 34.023 32.500 0.033 0.000 1.080 418 K HN 0.121 nan 8.250 nan 0.000 0.441 419 C N 4.092 123.500 119.300 0.180 0.000 2.325 419 C HA 0.350 4.810 4.460 0.000 0.000 0.347 419 C C -1.569 173.631 174.990 0.349 0.000 1.263 419 C CA -1.003 58.177 59.018 0.270 0.000 1.806 419 C CB 0.198 28.102 27.740 0.273 0.000 2.405 419 C HN 0.554 nan 8.230 nan 0.000 0.537 420 P HA 0.512 nan 4.420 nan 0.000 0.284 420 P C -1.209 176.288 177.300 0.328 0.000 1.287 420 P CA -0.326 62.978 63.100 0.340 0.000 0.824 420 P CB 1.282 33.112 31.700 0.216 0.000 1.180 421 A N 0.894 123.867 122.820 0.254 0.000 2.304 421 A HA 0.625 4.945 4.320 0.000 0.000 0.323 421 A C -0.974 176.637 177.584 0.046 0.000 1.195 421 A CA -0.590 51.483 52.037 0.060 0.000 0.826 421 A CB 0.185 19.133 19.000 -0.086 0.000 1.184 421 A HN 0.538 nan 8.150 nan 0.000 0.496 422 L N 2.311 123.559 121.223 0.041 0.000 2.365 422 L HA 0.860 5.200 4.340 0.000 0.000 0.273 422 L C -0.237 176.617 176.870 -0.026 0.000 1.000 422 L CA -0.049 54.793 54.840 0.002 0.000 0.819 422 L CB 1.938 44.038 42.059 0.067 0.000 1.284 422 L HN 0.917 nan 8.230 nan 0.000 0.418 423 A N 4.161 126.949 122.820 -0.053 0.000 2.375 423 A HA 0.948 5.268 4.320 0.000 0.000 0.295 423 A C -1.192 176.377 177.584 -0.026 0.000 1.066 423 A CA 0.021 52.044 52.037 -0.024 0.000 0.722 423 A CB 1.405 20.409 19.000 0.007 0.000 1.206 423 A HN 1.122 nan 8.150 nan 0.000 0.435 424 A N 2.003 124.826 122.820 0.005 0.000 2.398 424 A HA 0.764 5.084 4.320 0.000 0.000 0.301 424 A C -1.000 176.625 177.584 0.068 0.000 1.041 424 A CA -0.468 51.578 52.037 0.016 0.000 0.711 424 A CB 1.378 20.378 19.000 -0.000 0.000 1.240 424 A HN 1.365 nan 8.150 nan 0.000 0.420 425 V N 1.436 121.412 119.914 0.105 0.000 2.876 425 V HA 0.922 5.042 4.120 0.000 0.000 0.312 425 V C 0.815 176.981 176.094 0.120 0.000 1.085 425 V CA 0.460 62.836 62.300 0.126 0.000 0.945 425 V CB 1.080 32.989 31.823 0.143 0.000 1.017 425 V HN 2.440 nan 8.190 nan 0.000 0.428 426 G N 4.221 113.080 108.800 0.098 0.000 2.445 426 G HA2 -0.075 3.885 3.960 0.000 0.000 0.212 426 G HA3 -0.075 3.885 3.960 0.000 0.000 0.212 426 G C -2.823 172.121 174.900 0.073 0.000 1.217 426 G CA -0.176 44.979 45.100 0.092 0.000 1.002 426 G HN 0.692 nan 8.290 nan 0.000 0.574 427 P HA 0.334 nan 4.420 nan 0.000 0.231 427 P C 0.803 178.140 177.300 0.062 0.000 1.811 427 P CA 0.016 63.152 63.100 0.059 0.000 1.051 427 P CB -0.969 30.765 31.700 0.057 0.000 1.951 428 I N -1.767 118.837 120.570 0.057 0.000 3.864 428 I HA 0.255 4.425 4.170 0.000 0.000 0.326 428 I C 1.417 177.560 176.117 0.044 0.000 1.444 428 I CA -0.296 61.038 61.300 0.056 0.000 1.195 428 I CB -0.315 37.716 38.000 0.052 0.000 1.124 428 I HN 0.026 nan 8.210 nan 0.000 0.407 429 E N 1.651 121.873 120.200 0.037 0.000 2.204 429 E HA -0.272 4.078 4.350 0.000 0.000 0.195 429 E C 2.028 178.644 176.600 0.026 0.000 0.990 429 E CA 1.123 57.539 56.400 0.028 0.000 0.821 429 E CB 0.085 29.799 29.700 0.022 0.000 0.750 429 E HN 0.747 nan 8.360 nan 0.000 0.477 430 Q N 0.118 119.937 119.800 0.031 0.000 2.378 430 Q HA -0.025 4.315 4.340 0.000 0.000 0.205 430 Q C 0.231 176.251 176.000 0.032 0.000 0.954 430 Q CA -0.122 55.696 55.803 0.024 0.000 0.901 430 Q CB 0.181 28.931 28.738 0.021 0.000 0.981 430 Q HN 0.189 nan 8.270 nan 0.000 0.483 431 L N 2.072 123.325 121.223 0.050 0.000 2.500 431 L HA 0.114 4.454 4.340 0.000 0.000 0.272 431 L C -0.445 176.449 176.870 0.040 0.000 1.149 431 L CA 0.315 55.191 54.840 0.060 0.000 0.897 431 L CB 0.245 42.347 42.059 0.072 0.000 1.178 431 L HN 0.063 nan 8.230 nan 0.000 0.473 432 L N 4.026 125.268 121.223 0.032 0.000 2.476 432 L HA 0.108 4.448 4.340 0.000 0.000 0.264 432 L C 0.763 177.649 176.870 0.026 0.000 1.224 432 L CA -0.355 54.499 54.840 0.022 0.000 0.821 432 L CB 0.223 42.289 42.059 0.012 0.000 1.101 432 L HN 0.750 nan 8.230 nan 0.000 0.488 433 D N -0.056 120.362 120.400 0.031 0.000 2.354 433 D HA -0.181 4.459 4.640 0.000 0.000 0.238 433 D C 0.860 177.194 176.300 0.058 0.000 1.250 433 D CA -0.127 53.907 54.000 0.057 0.000 0.911 433 D CB 0.645 41.483 40.800 0.063 0.000 1.163 433 D HN 0.508 nan 8.370 nan 0.000 0.456 434 Y N 1.365 121.669 120.300 0.007 0.000 2.081 434 Y HA -0.313 4.237 4.550 0.000 0.000 0.280 434 Y C 2.206 178.119 175.900 0.022 0.000 1.163 434 Y CA 2.306 60.411 58.100 0.009 0.000 1.135 434 Y CB -0.410 38.050 38.460 0.001 0.000 0.970 434 Y HN 0.401 nan 8.280 nan 0.000 0.498 435 N N 0.043 118.825 118.700 0.136 0.000 2.061 435 N HA -0.210 4.530 4.740 0.000 0.000 0.193 435 N C 1.897 177.399 175.510 -0.013 0.000 1.030 435 N CA 1.570 54.670 53.050 0.082 0.000 0.856 435 N CB -0.312 38.236 38.487 0.102 0.000 1.023 435 N HN 0.324 nan 8.380 nan 0.000 0.424 436 R N 0.941 121.430 120.500 -0.018 0.000 2.081 436 R HA 0.022 4.362 4.340 0.000 0.000 0.235 436 R C 2.353 178.600 176.300 -0.089 0.000 1.131 436 R CA 0.551 56.630 56.100 -0.034 0.000 0.960 436 R CB -0.852 29.441 30.300 -0.011 0.000 0.856 436 R HN 0.387 nan 8.270 nan 0.000 0.436 437 I N 0.346 120.829 120.570 -0.145 0.000 2.315 437 I HA -0.244 3.926 4.170 0.000 0.000 0.248 437 I C 2.574 178.546 176.117 -0.243 0.000 1.117 437 I CA 0.971 62.157 61.300 -0.191 0.000 1.404 437 I CB -0.248 37.606 38.000 -0.242 0.000 1.071 437 I HN 0.029 nan 8.210 nan 0.000 0.419 438 R N 1.292 121.592 120.500 -0.334 0.000 2.105 438 R HA -0.129 4.211 4.340 0.000 0.000 0.239 438 R C 2.200 178.448 176.300 -0.088 0.000 1.135 438 R CA 1.898 57.867 56.100 -0.218 0.000 0.967 438 R CB -0.623 29.598 30.300 -0.132 0.000 0.861 438 R HN 0.156 nan 8.270 nan 0.000 0.442 439 S N -0.715 114.916 115.700 -0.115 0.000 2.447 439 S HA -0.008 4.462 4.470 0.000 0.000 0.233 439 S C 1.615 175.891 174.600 -0.541 0.000 1.006 439 S CA 1.003 59.024 58.200 -0.299 0.000 0.957 439 S CB -0.168 62.943 63.200 -0.148 0.000 0.773 439 S HN 0.663 nan 8.310 nan 0.000 0.507 440 G N 0.676 109.305 108.800 -0.283 0.000 2.776 440 G HA2 -0.032 3.928 3.960 0.000 0.000 0.209 440 G HA3 -0.032 3.928 3.960 0.000 0.000 0.209 440 G C 0.980 175.766 174.900 -0.190 0.000 1.145 440 G CA 0.154 45.113 45.100 -0.235 0.000 0.791 440 G HN 0.348 nan 8.290 nan 0.000 0.530 441 M N -0.010 119.467 119.600 -0.204 0.000 2.561 441 M HA 0.273 4.753 4.480 0.000 0.000 0.238 441 M C -0.163 176.024 176.300 -0.189 0.000 1.131 441 M CA -0.010 55.243 55.300 -0.078 0.000 1.046 441 M CB -0.856 31.751 32.600 0.011 0.000 1.532 441 M HN 0.466 nan 8.290 nan 0.000 0.497 442 Y N -4.138 116.058 120.300 -0.174 0.000 2.597 442 Y HA 0.511 5.061 4.550 0.000 0.000 0.340 442 Y C -0.722 175.341 175.900 0.270 0.000 1.097 442 Y CA -2.401 55.560 58.100 -0.232 0.000 1.037 442 Y CB 0.203 38.442 38.460 -0.369 0.000 1.305 442 Y HN 0.239 nan 8.280 nan 0.000 0.463 443 W N 2.823 124.402 121.300 0.465 0.000 3.088 443 W HA 0.085 4.746 4.660 0.000 0.000 0.451 443 W C -1.089 175.513 176.519 0.139 0.000 1.847 443 W CA 1.076 58.610 57.345 0.316 0.000 0.461 443 W CB -1.049 28.584 29.460 0.289 0.000 2.859 443 W HN 1.499 nan 8.180 nan 0.000 0.421 444 I N 0.000 120.647 120.570 0.128 0.000 2.984 444 I HA 0.000 4.170 4.170 0.000 0.000 0.288 444 I CA 0.000 61.186 61.300 -0.190 0.000 1.566 444 I CB 0.000 37.915 38.000 -0.142 0.000 1.214 444 I HN 0.000 nan 8.210 nan 0.000 0.494