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 3h1k_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATYAQTLQNI PETNVTTLDN GLRVASEESS QPTCTVGVWI GAGSRYENEK DATA SEQUENCE NNGAGYFVEH LAFKGTKKRP CAAFEKEVES MGAHFNGYTS REQTAFYIKA DATA SEQUENCE LSKDMPKVVE LLADVVQNCA LEESQIEKER GVILQELKEM DNDMTNVTFD DATA SEQUENCE YLHATAFQGT ALARTVEGTT ENIKHLTRAD LASYIDTHFK APRMVLAAAG DATA SEQUENCE GISHKELVDA ARQHFSGVSF TYKEDAVPIL PRCRFTGSEI RARDDALPVA DATA SEQUENCE HVALAVEGPG WADPDNVVLH VANAIIGRYD RTFGGGKHLS SRLAALAVEH DATA SEQUENCE KLCHSFQTFN TSYSDTGLFG FHFVADPLSI DDMMFCAQGE WMRLCTSTTE DATA SEQUENCE SEVKRAKNHL RSAMVAQLDG TTPVCETIGS HLLNYGRRIS LEEWDSRISA DATA SEQUENCE VDARMVRDVC SKYIYDKCPA LAAVGPIEQL LDYNRIRSGM YWI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.607 177.584 0.038 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.011 19.000 0.019 0.000 0.831 3 T N -0.568 114.014 114.554 0.046 0.000 2.930 3 T HA 0.535 4.885 4.350 -0.000 0.000 0.290 3 T C 0.904 175.670 174.700 0.109 0.000 1.052 3 T CA 0.068 62.215 62.100 0.079 0.000 1.017 3 T CB 1.019 69.933 68.868 0.077 0.000 1.137 3 T HN 1.351 nan 8.240 nan 0.000 0.511 4 Y N 2.782 123.088 120.300 0.011 0.000 2.081 4 Y HA -0.043 4.507 4.550 -0.000 0.000 0.280 4 Y C 2.688 178.597 175.900 0.014 0.000 1.163 4 Y CA 2.708 60.816 58.100 0.013 0.000 1.135 4 Y CB -0.995 37.474 38.460 0.015 0.000 0.970 4 Y HN 0.840 nan 8.280 nan 0.000 0.498 5 A N 0.050 122.980 122.820 0.184 0.000 2.009 5 A HA -0.354 3.966 4.320 -0.000 0.000 0.222 5 A C 2.012 179.575 177.584 -0.035 0.000 1.175 5 A CA 2.510 54.589 52.037 0.071 0.000 0.651 5 A CB -0.714 18.348 19.000 0.104 0.000 0.815 5 A HN 0.775 nan 8.150 nan 0.000 0.459 6 Q N -1.799 117.984 119.800 -0.029 0.000 2.200 6 Q HA -0.046 4.294 4.340 -0.000 0.000 0.197 6 Q C 2.291 178.246 176.000 -0.076 0.000 0.953 6 Q CA 1.263 57.042 55.803 -0.041 0.000 0.851 6 Q CB -0.332 28.399 28.738 -0.011 0.000 0.938 6 Q HN 0.841 nan 8.270 nan 0.000 0.488 7 T N 0.070 114.574 114.554 -0.084 0.000 2.848 7 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 7 T C 1.765 176.380 174.700 -0.141 0.000 1.081 7 T CA 0.939 62.983 62.100 -0.094 0.000 1.125 7 T CB -0.317 68.505 68.868 -0.076 0.000 0.848 7 T HN 0.135 nan 8.240 nan 0.000 0.503 8 L N -0.012 121.079 121.223 -0.220 0.000 2.217 8 L HA -0.021 4.319 4.340 -0.000 0.000 0.211 8 L C 3.099 179.895 176.870 -0.124 0.000 1.107 8 L CA 1.268 55.976 54.840 -0.220 0.000 0.783 8 L CB -0.505 41.365 42.059 -0.314 0.000 0.919 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 Q N -0.423 119.319 119.800 -0.098 0.000 2.123 9 Q HA -0.112 4.228 4.340 -0.000 0.000 0.196 9 Q C 1.754 177.720 176.000 -0.057 0.000 0.958 9 Q CA 0.942 56.705 55.803 -0.067 0.000 0.841 9 Q CB -0.005 28.702 28.738 -0.051 0.000 0.915 9 Q HN 0.387 nan 8.270 nan 0.000 0.455 10 N N 0.586 119.254 118.700 -0.054 0.000 2.430 10 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 10 N C -0.055 175.429 175.510 -0.044 0.000 1.032 10 N CA 0.476 53.500 53.050 -0.043 0.000 0.893 10 N CB 0.005 38.470 38.487 -0.036 0.000 0.957 10 N HN 0.164 nan 8.380 nan 0.000 0.442 11 I N 3.011 123.549 120.570 -0.053 0.000 2.664 11 I HA -0.004 4.165 4.170 -0.000 0.000 0.284 11 I C -1.786 174.302 176.117 -0.049 0.000 1.154 11 I CA -1.319 59.951 61.300 -0.050 0.000 1.402 11 I CB 0.213 38.179 38.000 -0.057 0.000 1.395 11 I HN 0.013 nan 8.210 nan 0.000 0.545 12 P HA -0.062 nan 4.420 nan 0.000 0.258 12 P C -0.179 177.089 177.300 -0.054 0.000 1.187 12 P CA 0.031 63.105 63.100 -0.043 0.000 0.767 12 P CB 0.444 32.123 31.700 -0.035 0.000 0.770 13 E N 2.852 123.017 120.200 -0.059 0.000 2.508 13 E HA -0.003 4.347 4.350 -0.000 0.000 0.266 13 E C -0.318 176.233 176.600 -0.081 0.000 1.010 13 E CA 0.651 57.009 56.400 -0.070 0.000 0.955 13 E CB 0.125 29.783 29.700 -0.070 0.000 0.946 13 E HN 0.314 nan 8.360 nan 0.000 0.454 14 T N 5.001 119.502 114.554 -0.089 0.000 2.771 14 T HA 0.270 4.620 4.350 -0.000 0.000 0.291 14 T C -0.322 174.296 174.700 -0.138 0.000 0.954 14 T CA -0.753 61.290 62.100 -0.096 0.000 1.045 14 T CB 0.279 69.096 68.868 -0.086 0.000 0.917 14 T HN 0.354 nan 8.240 nan 0.000 0.484 15 N N 2.397 120.964 118.700 -0.222 0.000 2.514 15 N HA 0.450 5.190 4.740 -0.000 0.000 0.277 15 N C -0.787 174.505 175.510 -0.364 0.000 1.126 15 N CA -0.245 52.520 53.050 -0.474 0.000 0.978 15 N CB 1.499 39.342 38.487 -1.074 0.000 1.106 15 N HN 0.268 nan 8.380 nan 0.000 0.461 16 V N 0.652 120.428 119.914 -0.230 0.000 2.851 16 V HA 0.614 4.734 4.120 -0.000 0.000 0.307 16 V C -0.577 175.562 176.094 0.074 0.000 1.129 16 V CA -0.808 61.496 62.300 0.007 0.000 0.932 16 V CB 2.067 33.894 31.823 0.006 0.000 1.024 16 V HN 0.910 nan 8.190 nan 0.000 0.426 17 T N -0.646 114.009 114.554 0.168 0.000 3.291 17 T HA 0.458 4.807 4.350 -0.000 0.000 0.344 17 T C -0.538 174.232 174.700 0.117 0.000 1.293 17 T CA -0.721 61.461 62.100 0.137 0.000 1.108 17 T CB 1.405 70.378 68.868 0.175 0.000 1.231 17 T HN 0.548 nan 8.240 nan 0.000 0.474 18 T N 3.125 117.729 114.554 0.083 0.000 2.849 18 T HA 0.635 4.985 4.350 -0.000 0.000 0.284 18 T C 0.469 175.211 174.700 0.070 0.000 1.004 18 T CA -0.845 61.298 62.100 0.072 0.000 1.021 18 T CB 0.516 69.417 68.868 0.056 0.000 1.013 18 T HN 0.512 nan 8.240 nan 0.000 0.527 19 L N 0.515 121.778 121.223 0.068 0.000 2.347 19 L HA 0.389 4.729 4.340 -0.000 0.000 0.268 19 L C 1.036 177.935 176.870 0.049 0.000 1.019 19 L CA -0.852 54.027 54.840 0.066 0.000 0.806 19 L CB 0.722 42.834 42.059 0.089 0.000 1.339 19 L HN 0.626 nan 8.230 nan 0.000 0.463 20 D N 0.362 120.787 120.400 0.042 0.000 2.352 20 D HA -0.059 4.581 4.640 -0.000 0.000 0.232 20 D C 0.620 176.936 176.300 0.026 0.000 1.055 20 D CA 0.513 54.529 54.000 0.028 0.000 0.891 20 D CB 0.122 40.931 40.800 0.016 0.000 0.897 20 D HN 0.484 nan 8.370 nan 0.000 0.529 21 N N -1.158 117.564 118.700 0.036 0.000 2.159 21 N HA 0.084 4.824 4.740 -0.000 0.000 0.217 21 N C 1.371 176.898 175.510 0.028 0.000 1.223 21 N CA 0.562 53.631 53.050 0.032 0.000 0.896 21 N CB 1.134 39.645 38.487 0.040 0.000 1.064 21 N HN 0.119 nan 8.380 nan 0.000 0.518 22 G N 1.214 110.033 108.800 0.031 0.000 2.349 22 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.213 22 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.213 22 G C -0.062 174.852 174.900 0.024 0.000 1.044 22 G CA 0.060 45.177 45.100 0.028 0.000 0.633 22 G HN 0.418 nan 8.290 nan 0.000 0.506 23 L N 1.581 122.809 121.223 0.008 0.000 2.517 23 L HA 0.517 4.856 4.340 -0.000 0.000 0.294 23 L C 0.681 177.573 176.870 0.038 0.000 1.264 23 L CA 0.250 55.083 54.840 -0.013 0.000 0.839 23 L CB 0.312 42.327 42.059 -0.075 0.000 1.098 23 L HN 0.487 nan 8.230 nan 0.000 0.525 24 R N 2.440 122.969 120.500 0.048 0.000 2.837 24 R HA 0.763 5.102 4.340 -0.000 0.000 0.271 24 R C -1.653 174.718 176.300 0.118 0.000 0.993 24 R CA -1.003 55.147 56.100 0.083 0.000 0.931 24 R CB 2.198 32.542 30.300 0.073 0.000 1.206 24 R HN 0.412 nan 8.270 nan 0.000 0.474 25 V N 0.678 120.675 119.914 0.138 0.000 2.760 25 V HA 0.828 4.948 4.120 -0.000 0.000 0.309 25 V C -0.911 175.321 176.094 0.230 0.000 1.077 25 V CA -0.696 61.699 62.300 0.157 0.000 0.910 25 V CB 1.816 33.694 31.823 0.092 0.000 1.008 25 V HN 0.973 nan 8.190 nan 0.000 0.424 26 A N 3.287 126.237 122.820 0.215 0.000 2.572 26 A HA 1.049 5.369 4.320 -0.000 0.000 0.295 26 A C -0.525 177.169 177.584 0.183 0.000 1.072 26 A CA -0.051 52.120 52.037 0.224 0.000 0.691 26 A CB 2.268 21.323 19.000 0.092 0.000 1.291 26 A HN 1.627 nan 8.150 nan 0.000 0.404 27 S N 0.084 115.884 115.700 0.166 0.000 2.578 27 S HA 0.629 5.099 4.470 -0.000 0.000 0.272 27 S C -1.355 173.273 174.600 0.046 0.000 1.145 27 S CA -0.466 57.803 58.200 0.116 0.000 0.835 27 S CB 1.542 64.853 63.200 0.185 0.000 1.104 27 S HN 1.145 nan 8.310 nan 0.000 0.458 28 E N 0.838 121.048 120.200 0.017 0.000 2.267 28 E HA 0.290 4.640 4.350 -0.000 0.000 0.248 28 E C -0.862 175.739 176.600 0.001 0.000 0.899 28 E CA -0.288 56.105 56.400 -0.011 0.000 0.764 28 E CB 1.167 30.843 29.700 -0.039 0.000 1.227 28 E HN 0.693 nan 8.360 nan 0.000 0.421 29 E N 3.322 123.526 120.200 0.007 0.000 2.290 29 E HA 0.182 4.532 4.350 -0.000 0.000 0.277 29 E C -0.854 175.745 176.600 -0.003 0.000 1.035 29 E CA -0.102 56.303 56.400 0.010 0.000 0.873 29 E CB 0.796 30.507 29.700 0.018 0.000 1.029 29 E HN 0.534 nan 8.360 nan 0.000 0.419 30 S N 2.259 117.957 115.700 -0.003 0.000 2.704 30 S HA 0.264 4.734 4.470 -0.000 0.000 0.296 30 S C 0.003 174.601 174.600 -0.005 0.000 1.138 30 S CA -0.895 57.301 58.200 -0.007 0.000 0.875 30 S CB 1.619 64.813 63.200 -0.010 0.000 1.151 30 S HN 0.324 nan 8.310 nan 0.000 0.500 31 S N 0.499 116.195 115.700 -0.006 0.000 3.122 31 S HA 0.217 4.687 4.470 -0.000 0.000 0.249 31 S C -0.213 174.383 174.600 -0.006 0.000 1.334 31 S CA -0.362 57.835 58.200 -0.005 0.000 1.251 31 S CB -1.208 61.988 63.200 -0.006 0.000 1.034 31 S HN 0.588 nan 8.310 nan 0.000 0.478 32 Q N 1.670 121.466 119.800 -0.006 0.000 2.312 32 Q HA 0.344 4.684 4.340 -0.000 0.000 0.263 32 Q C -1.639 174.356 176.000 -0.008 0.000 0.995 32 Q CA -2.330 53.469 55.803 -0.007 0.000 0.853 32 Q CB 1.834 30.567 28.738 -0.008 0.000 1.300 32 Q HN 0.234 nan 8.270 nan 0.000 0.448 33 P HA -0.122 nan 4.420 nan 0.000 0.218 33 P C 0.666 177.955 177.300 -0.017 0.000 1.152 33 P CA 1.051 64.143 63.100 -0.013 0.000 0.826 33 P CB 0.312 32.004 31.700 -0.014 0.000 0.790 34 T N -0.946 113.596 114.554 -0.020 0.000 2.862 34 T HA 0.504 4.854 4.350 -0.000 0.000 0.276 34 T C 0.111 174.801 174.700 -0.017 0.000 0.974 34 T CA -0.249 61.835 62.100 -0.027 0.000 0.966 34 T CB 0.524 69.369 68.868 -0.037 0.000 1.072 34 T HN 0.431 nan 8.240 nan 0.000 0.538 35 C N -0.233 119.058 119.300 -0.016 0.000 3.260 35 C HA 0.882 5.342 4.460 -0.000 0.000 0.366 35 C C -1.053 173.947 174.990 0.018 0.000 1.537 35 C CA -0.663 58.356 59.018 0.002 0.000 1.160 35 C CB 0.941 28.683 27.740 0.003 0.000 1.760 35 C HN 0.924 nan 8.230 nan 0.000 0.432 36 T N 0.672 115.253 114.554 0.045 0.000 3.012 36 T HA 0.709 5.058 4.350 -0.000 0.000 0.330 36 T C -0.901 173.874 174.700 0.125 0.000 1.321 36 T CA -0.074 62.082 62.100 0.093 0.000 1.067 36 T CB 1.398 70.335 68.868 0.115 0.000 1.235 36 T HN 2.249 nan 8.240 nan 0.000 0.479 37 V N -0.750 119.256 119.914 0.154 0.000 3.087 37 V HA 1.108 5.228 4.120 -0.000 0.000 0.306 37 V C -0.387 175.830 176.094 0.206 0.000 1.187 37 V CA -0.473 61.939 62.300 0.187 0.000 0.999 37 V CB 1.682 33.559 31.823 0.091 0.000 1.049 37 V HN 1.392 nan 8.190 nan 0.000 0.431 38 G N 0.259 109.229 108.800 0.284 0.000 2.547 38 G HA2 0.589 4.549 3.960 -0.000 0.000 0.291 38 G HA3 0.589 4.549 3.960 -0.000 0.000 0.291 38 G C -1.806 173.119 174.900 0.042 0.000 1.471 38 G CA -0.121 44.992 45.100 0.020 0.000 0.798 38 G HN 1.681 nan 8.290 nan 0.000 0.504 39 V N 1.442 121.280 119.914 -0.126 0.000 2.370 39 V HA 0.622 4.742 4.120 -0.000 0.000 0.279 39 V C -0.817 175.125 176.094 -0.253 0.000 1.029 39 V CA -0.898 61.377 62.300 -0.043 0.000 0.870 39 V CB 0.824 32.615 31.823 -0.054 0.000 0.984 39 V HN 0.636 nan 8.190 nan 0.000 0.451 40 W N 8.125 129.428 121.300 0.006 0.000 2.296 40 W HA 0.447 5.107 4.660 -0.000 0.000 0.333 40 W C -0.201 176.294 176.519 -0.041 0.000 0.931 40 W CA -0.651 56.682 57.345 -0.020 0.000 1.538 40 W CB 1.133 30.599 29.460 0.010 0.000 1.417 40 W HN 0.499 nan 8.180 nan 0.000 0.380 41 I N 2.051 122.604 120.570 -0.027 0.000 2.533 41 I HA 0.090 4.260 4.170 -0.000 0.000 0.284 41 I C 1.486 177.626 176.117 0.038 0.000 1.109 41 I CA 0.215 61.488 61.300 -0.045 0.000 1.412 41 I CB 0.559 38.436 38.000 -0.205 0.000 1.396 41 I HN 0.343 nan 8.210 nan 0.000 0.543 42 G N 5.819 114.637 108.800 0.030 0.000 3.316 42 G HA2 0.466 4.426 3.960 -0.000 0.000 0.255 42 G HA3 0.466 4.426 3.960 -0.000 0.000 0.255 42 G C 0.172 174.959 174.900 -0.187 0.000 0.880 42 G CA -0.095 45.029 45.100 0.040 0.000 1.956 42 G HN 0.749 nan 8.290 nan 0.000 0.634 43 A N -0.163 122.582 122.820 -0.126 0.000 2.387 43 A HA 1.069 5.388 4.320 -0.000 0.000 0.303 43 A C 0.303 177.944 177.584 0.096 0.000 1.145 43 A CA -0.178 51.654 52.037 -0.342 0.000 0.801 43 A CB 1.969 20.939 19.000 -0.050 0.000 1.342 43 A HN 1.387 nan 8.150 nan 0.000 0.440 44 G N -1.482 107.485 108.800 0.279 0.000 2.490 44 G HA2 0.486 4.446 3.960 -0.000 0.000 0.308 44 G HA3 0.486 4.446 3.960 -0.000 0.000 0.308 44 G C 0.543 175.626 174.900 0.305 0.000 1.286 44 G CA 0.599 45.912 45.100 0.356 0.000 0.825 44 G HN 1.479 nan 8.290 nan 0.000 0.479 45 S N -0.656 115.140 115.700 0.159 0.000 2.461 45 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 45 S C 2.014 176.660 174.600 0.076 0.000 1.005 45 S CA 1.177 59.431 58.200 0.089 0.000 0.942 45 S CB -0.041 63.165 63.200 0.011 0.000 0.776 45 S HN 0.628 nan 8.310 nan 0.000 0.514 46 R N 0.630 121.151 120.500 0.035 0.000 2.073 46 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 46 R C 1.053 177.313 176.300 -0.067 0.000 1.134 46 R CA 1.462 57.509 56.100 -0.089 0.000 0.952 46 R CB -0.458 29.679 30.300 -0.273 0.000 0.850 46 R HN 0.518 nan 8.270 nan 0.000 0.433 47 Y N 1.245 121.550 120.300 0.008 0.000 2.584 47 Y HA 0.041 4.591 4.550 -0.000 0.000 0.317 47 Y C 0.525 176.450 175.900 0.042 0.000 1.208 47 Y CA 0.197 58.312 58.100 0.027 0.000 1.299 47 Y CB -0.298 38.139 38.460 -0.038 0.000 1.047 47 Y HN 0.187 nan 8.280 nan 0.000 0.506 48 E N 0.567 120.869 120.200 0.170 0.000 3.029 48 E HA 0.306 4.656 4.350 -0.000 0.000 0.249 48 E C -0.143 176.530 176.600 0.121 0.000 1.089 48 E CA -0.908 55.589 56.400 0.161 0.000 1.089 48 E CB 0.619 30.395 29.700 0.127 0.000 1.428 48 E HN 0.178 nan 8.360 nan 0.000 0.555 49 N N -0.543 118.219 118.700 0.103 0.000 3.046 49 N HA -0.045 4.695 4.740 -0.000 0.000 0.243 49 N C 0.302 175.852 175.510 0.066 0.000 1.452 49 N CA -0.405 52.693 53.050 0.080 0.000 0.882 49 N CB 1.252 39.790 38.487 0.084 0.000 1.425 49 N HN 0.541 nan 8.380 nan 0.000 0.517 50 E N 0.652 120.886 120.200 0.056 0.000 2.086 50 E HA -0.246 4.104 4.350 -0.000 0.000 0.205 50 E C 0.836 177.467 176.600 0.052 0.000 1.027 50 E CA 2.098 58.528 56.400 0.050 0.000 0.830 50 E CB 0.046 29.772 29.700 0.044 0.000 0.751 50 E HN 0.603 nan 8.360 nan 0.000 0.456 51 K N -0.286 120.147 120.400 0.054 0.000 2.228 51 K HA -0.104 4.216 4.320 -0.000 0.000 0.202 51 K C 1.676 178.312 176.600 0.060 0.000 1.051 51 K CA 1.306 57.626 56.287 0.055 0.000 0.960 51 K CB -0.066 32.462 32.500 0.047 0.000 0.743 51 K HN 0.222 nan 8.250 nan 0.000 0.458 52 N N -0.076 118.664 118.700 0.067 0.000 2.282 52 N HA -0.100 4.640 4.740 -0.000 0.000 0.185 52 N C -0.087 175.458 175.510 0.059 0.000 1.099 52 N CA -0.170 52.921 53.050 0.069 0.000 0.878 52 N CB -0.267 38.281 38.487 0.102 0.000 0.993 52 N HN 0.009 nan 8.380 nan 0.000 0.481 53 N N 0.180 118.913 118.700 0.056 0.000 1.923 53 N HA -0.052 4.688 4.740 -0.000 0.000 0.305 53 N C 0.421 175.945 175.510 0.023 0.000 1.339 53 N CA 1.099 54.171 53.050 0.038 0.000 0.825 53 N CB -0.253 38.254 38.487 0.033 0.000 1.095 53 N HN 0.644 nan 8.380 nan 0.000 0.498 54 G N 1.541 110.340 108.800 -0.001 0.000 2.205 54 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.180 54 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.180 54 G C 0.783 175.682 174.900 -0.002 0.000 1.004 54 G CA 0.346 45.448 45.100 0.003 0.000 0.670 54 G HN 0.812 nan 8.290 nan 0.000 0.496 55 A N 0.809 123.561 122.820 -0.114 0.000 1.845 55 A HA 0.316 4.636 4.320 -0.000 0.000 0.215 55 A C 2.865 180.101 177.584 -0.579 0.000 1.195 55 A CA 2.509 54.378 52.037 -0.280 0.000 0.616 55 A CB -1.246 17.566 19.000 -0.314 0.000 0.832 55 A HN 1.644 nan 8.150 nan 0.000 0.443 56 G N -2.247 105.924 108.800 -1.049 0.000 2.532 56 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.222 56 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.222 56 G C 1.472 176.278 174.900 -0.157 0.000 1.102 56 G CA 1.551 46.121 45.100 -0.883 0.000 0.742 56 G HN 0.579 nan 8.290 nan 0.000 0.577 57 Y N -0.564 119.601 120.300 -0.225 0.000 2.301 57 Y HA 0.299 4.849 4.550 -0.000 0.000 0.295 57 Y C 2.285 178.090 175.900 -0.158 0.000 1.126 57 Y CA 0.105 58.106 58.100 -0.164 0.000 1.154 57 Y CB -0.427 37.907 38.460 -0.210 0.000 1.075 57 Y HN 0.161 nan 8.280 nan 0.000 0.534 58 F N -0.743 119.084 119.950 -0.206 0.000 2.154 58 F HA -0.291 4.236 4.527 -0.000 0.000 0.301 58 F C 2.132 177.835 175.800 -0.161 0.000 1.087 58 F CA 1.325 59.191 58.000 -0.224 0.000 1.274 58 F CB -0.112 38.802 39.000 -0.144 0.000 1.009 58 F HN -0.085 nan 8.300 nan 0.000 0.485 59 V N 0.093 120.063 119.914 0.092 0.000 2.244 59 V HA -0.309 3.811 4.120 -0.000 0.000 0.244 59 V C 2.242 178.393 176.094 0.095 0.000 1.042 59 V CA 2.250 64.578 62.300 0.046 0.000 1.006 59 V CB -0.578 31.222 31.823 -0.039 0.000 0.641 59 V HN 0.345 nan 8.190 nan 0.000 0.446 60 E N -0.935 119.333 120.200 0.114 0.000 2.233 60 E HA -0.304 4.046 4.350 -0.000 0.000 0.199 60 E C 2.042 178.670 176.600 0.046 0.000 1.004 60 E CA 1.768 58.247 56.400 0.132 0.000 0.819 60 E CB -0.156 29.553 29.700 0.015 0.000 0.738 60 E HN 0.757 nan 8.360 nan 0.000 0.478 61 H N -0.981 117.981 119.070 -0.180 0.000 2.436 61 H HA 0.037 4.593 4.556 -0.000 0.000 0.294 61 H C 1.579 176.860 175.328 -0.077 0.000 1.048 61 H CA 0.581 56.526 56.048 -0.173 0.000 1.353 61 H CB 0.368 29.973 29.762 -0.261 0.000 1.414 61 H HN 0.155 nan 8.280 nan 0.000 0.536 62 L N 0.473 121.740 121.223 0.074 0.000 2.653 62 L HA 0.192 4.532 4.340 -0.000 0.000 0.231 62 L C 1.895 178.687 176.870 -0.130 0.000 1.153 62 L CA -0.220 54.627 54.840 0.011 0.000 0.933 62 L CB 0.395 42.490 42.059 0.060 0.000 1.175 62 L HN 0.180 nan 8.230 nan 0.000 0.473 63 A N -0.766 121.863 122.820 -0.319 0.000 2.238 63 A HA 0.094 4.414 4.320 -0.000 0.000 0.208 63 A C 1.439 178.577 177.584 -0.743 0.000 1.177 63 A CA 0.828 52.486 52.037 -0.631 0.000 0.804 63 A CB -0.336 18.128 19.000 -0.894 0.000 0.823 63 A HN 0.469 nan 8.150 nan 0.000 0.482 64 F N -1.281 118.658 119.950 -0.019 0.000 2.817 64 F HA 0.190 4.717 4.527 -0.000 0.000 0.333 64 F C 0.840 176.775 175.800 0.224 0.000 1.085 64 F CA -0.397 57.698 58.000 0.158 0.000 1.170 64 F CB 0.709 39.661 39.000 -0.081 0.000 1.066 64 F HN -0.156 nan 8.300 nan 0.000 0.564 65 K N 1.902 122.425 120.400 0.206 0.000 3.165 65 K HA 0.400 4.720 4.320 -0.000 0.000 0.270 65 K C 0.678 177.353 176.600 0.126 0.000 1.111 65 K CA 0.341 56.720 56.287 0.153 0.000 1.216 65 K CB -0.701 31.844 32.500 0.075 0.000 1.229 65 K HN 0.344 nan 8.250 nan 0.000 0.435 66 G N 0.498 109.417 108.800 0.198 0.000 2.661 66 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.685 66 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.685 66 G C -0.429 174.335 174.900 -0.227 0.000 1.298 66 G CA -0.452 44.650 45.100 0.004 0.000 0.855 66 G HN 0.405 nan 8.290 nan 0.000 0.560 67 T N -2.781 111.625 114.554 -0.246 0.000 2.841 67 T HA 0.712 5.062 4.350 -0.000 0.000 0.296 67 T C 1.112 175.739 174.700 -0.121 0.000 1.166 67 T CA 0.168 62.131 62.100 -0.228 0.000 1.007 67 T CB 1.919 70.596 68.868 -0.319 0.000 1.253 67 T HN 0.704 nan 8.240 nan 0.000 0.511 68 K N 0.198 120.542 120.400 -0.093 0.000 2.057 68 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 68 K C 2.185 178.761 176.600 -0.041 0.000 1.049 68 K CA 1.452 57.706 56.287 -0.055 0.000 0.931 68 K CB -0.183 32.290 32.500 -0.045 0.000 0.714 68 K HN 0.614 nan 8.250 nan 0.000 0.440 69 K N 1.327 121.699 120.400 -0.047 0.000 2.097 69 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 69 K C 0.283 176.877 176.600 -0.010 0.000 1.049 69 K CA 1.038 57.311 56.287 -0.023 0.000 0.933 69 K CB 0.255 32.745 32.500 -0.017 0.000 0.717 69 K HN 0.057 nan 8.250 nan 0.000 0.442 70 R N 0.209 120.696 120.500 -0.022 0.000 2.695 70 R HA 0.292 4.632 4.340 -0.000 0.000 0.288 70 R C -3.042 173.281 176.300 0.037 0.000 1.344 70 R CA -1.714 54.401 56.100 0.026 0.000 1.005 70 R CB 1.196 31.541 30.300 0.075 0.000 1.233 70 R HN -0.098 nan 8.270 nan 0.000 0.442 71 P HA -0.129 nan 4.420 nan 0.000 0.272 71 P C 0.955 178.329 177.300 0.123 0.000 1.243 71 P CA -0.292 62.839 63.100 0.051 0.000 0.803 71 P CB 0.686 32.406 31.700 0.033 0.000 0.974 72 C N 1.280 120.651 119.300 0.118 0.000 2.243 72 C HA -0.323 4.137 4.460 -0.000 0.000 0.264 72 C C 2.936 178.004 174.990 0.130 0.000 1.110 72 C CA 3.274 62.380 59.018 0.147 0.000 1.798 72 C CB -1.906 25.884 27.740 0.084 0.000 1.843 72 C HN 0.718 nan 8.230 nan 0.000 0.403 73 A N 0.448 123.313 122.820 0.075 0.000 1.882 73 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 73 A C 2.501 180.121 177.584 0.061 0.000 1.253 73 A CA 4.130 56.197 52.037 0.050 0.000 0.664 73 A CB -1.638 17.383 19.000 0.036 0.000 0.838 73 A HN 1.358 nan 8.150 nan 0.000 0.460 74 A N -1.790 121.081 122.820 0.085 0.000 1.877 74 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 74 A C 2.077 179.752 177.584 0.152 0.000 1.186 74 A CA 1.895 53.989 52.037 0.096 0.000 0.620 74 A CB -0.810 18.246 19.000 0.093 0.000 0.822 74 A HN 0.804 nan 8.150 nan 0.000 0.443 75 F N 1.218 121.184 119.950 0.026 0.000 2.043 75 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 75 F C 2.249 178.075 175.800 0.044 0.000 1.121 75 F CA 2.191 60.217 58.000 0.044 0.000 1.199 75 F CB -0.857 38.175 39.000 0.054 0.000 0.968 75 F HN 0.416 nan 8.300 nan 0.000 0.478 76 E N 0.212 120.343 120.200 -0.115 0.000 2.023 76 E HA -0.311 4.039 4.350 -0.000 0.000 0.196 76 E C 2.299 178.809 176.600 -0.149 0.000 1.003 76 E CA 1.700 57.958 56.400 -0.237 0.000 0.809 76 E CB -0.457 29.173 29.700 -0.116 0.000 0.755 76 E HN 0.411 nan 8.360 nan 0.000 0.449 77 K N 1.247 121.613 120.400 -0.057 0.000 2.015 77 K HA -0.302 4.017 4.320 -0.000 0.000 0.216 77 K C 2.192 178.771 176.600 -0.035 0.000 1.052 77 K CA 2.077 58.344 56.287 -0.034 0.000 0.937 77 K CB -0.173 32.327 32.500 -0.001 0.000 0.719 77 K HN 0.059 nan 8.250 nan 0.000 0.446 78 E N -0.126 120.069 120.200 -0.009 0.000 2.097 78 E HA -0.203 4.146 4.350 -0.000 0.000 0.196 78 E C 1.793 178.376 176.600 -0.029 0.000 1.000 78 E CA 1.880 58.284 56.400 0.008 0.000 0.804 78 E CB 0.106 29.851 29.700 0.074 0.000 0.740 78 E HN 0.278 nan 8.360 nan 0.000 0.454 79 V N 0.837 120.691 119.914 -0.100 0.000 2.346 79 V HA -0.169 3.951 4.120 -0.000 0.000 0.244 79 V C 2.069 178.116 176.094 -0.078 0.000 1.037 79 V CA 1.888 64.121 62.300 -0.111 0.000 1.029 79 V CB -0.640 31.051 31.823 -0.219 0.000 0.663 79 V HN 0.242 nan 8.190 nan 0.000 0.454 80 E N 1.780 121.922 120.200 -0.095 0.000 2.023 80 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 80 E C 2.299 178.880 176.600 -0.031 0.000 1.003 80 E CA 1.945 58.308 56.400 -0.061 0.000 0.809 80 E CB -0.485 29.172 29.700 -0.072 0.000 0.755 80 E HN 0.703 nan 8.360 nan 0.000 0.449 81 S N 1.306 116.987 115.700 -0.032 0.000 2.481 81 S HA -0.220 4.250 4.470 -0.000 0.000 0.253 81 S C 1.910 176.503 174.600 -0.013 0.000 0.998 81 S CA 1.691 59.880 58.200 -0.018 0.000 0.972 81 S CB -0.629 62.562 63.200 -0.015 0.000 0.751 81 S HN 0.430 nan 8.310 nan 0.000 0.515 82 M N -1.869 117.723 119.600 -0.015 0.000 2.346 82 M HA 0.578 5.058 4.480 -0.000 0.000 0.280 82 M C 1.236 177.528 176.300 -0.013 0.000 1.075 82 M CA 0.299 55.590 55.300 -0.014 0.000 0.989 82 M CB 0.269 32.859 32.600 -0.016 0.000 1.447 82 M HN 0.292 nan 8.290 nan 0.000 0.511 83 G N 1.526 110.326 108.800 -0.000 0.000 2.155 83 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.257 83 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.257 83 G C 0.247 175.162 174.900 0.024 0.000 0.983 83 G CA 0.278 45.388 45.100 0.016 0.000 0.676 83 G HN 0.973 nan 8.290 nan 0.000 0.528 84 A N -0.259 122.576 122.820 0.024 0.000 2.332 84 A HA 0.670 4.990 4.320 -0.000 0.000 0.258 84 A C 0.108 177.802 177.584 0.184 0.000 1.087 84 A CA -0.081 51.970 52.037 0.023 0.000 0.802 84 A CB 0.391 19.377 19.000 -0.024 0.000 1.042 84 A HN 0.609 nan 8.150 nan 0.000 0.489 85 H N 0.516 119.558 119.070 -0.048 0.000 2.762 85 H HA 0.300 4.856 4.556 -0.000 0.000 0.310 85 H C -1.662 173.640 175.328 -0.043 0.000 1.004 85 H CA -0.443 55.580 56.048 -0.042 0.000 1.267 85 H CB 1.086 30.849 29.762 0.002 0.000 1.437 85 H HN 0.536 nan 8.280 nan 0.000 0.498 86 F N 4.147 123.983 119.950 -0.190 0.000 2.371 86 F HA 0.263 4.790 4.527 -0.000 0.000 0.363 86 F C -0.270 175.210 175.800 -0.532 0.000 1.122 86 F CA -0.712 57.095 58.000 -0.323 0.000 1.129 86 F CB 0.349 39.115 39.000 -0.390 0.000 1.173 86 F HN 0.512 nan 8.300 nan 0.000 0.489 87 N N 2.426 121.095 118.700 -0.053 0.000 2.577 87 N HA 0.818 5.558 4.740 -0.000 0.000 0.285 87 N C -0.907 174.317 175.510 -0.477 0.000 1.309 87 N CA -0.229 52.589 53.050 -0.387 0.000 0.798 87 N CB 2.311 40.541 38.487 -0.428 0.000 1.463 87 N HN 0.771 nan 8.380 nan 0.000 0.518 88 G N -0.448 108.197 108.800 -0.258 0.000 2.377 88 G HA2 0.429 4.389 3.960 -0.000 0.000 0.297 88 G HA3 0.429 4.389 3.960 -0.000 0.000 0.297 88 G C -2.128 172.751 174.900 -0.035 0.000 1.547 88 G CA -0.576 44.392 45.100 -0.220 0.000 0.833 88 G HN 0.599 nan 8.290 nan 0.000 0.583 89 Y N -2.027 118.201 120.300 -0.119 0.000 2.876 89 Y HA 0.900 5.450 4.550 -0.000 0.000 0.317 89 Y C -0.286 175.547 175.900 -0.112 0.000 1.369 89 Y CA -1.288 56.792 58.100 -0.033 0.000 1.101 89 Y CB 1.765 40.281 38.460 0.092 0.000 1.346 89 Y HN 0.911 nan 8.280 nan 0.000 0.505 90 T N 1.492 116.304 114.554 0.430 0.000 4.096 90 T HA 0.450 4.800 4.350 -0.000 0.000 0.336 90 T C -1.273 173.578 174.700 0.252 0.000 0.820 90 T CA -0.161 62.111 62.100 0.287 0.000 0.986 90 T CB -0.353 68.617 68.868 0.170 0.000 1.077 90 T HN 1.211 nan 8.240 nan 0.000 0.466 91 S N 3.962 119.814 115.700 0.253 0.000 2.767 91 S HA 0.583 5.053 4.470 -0.000 0.000 0.300 91 S C 1.505 176.156 174.600 0.086 0.000 1.123 91 S CA -0.945 57.322 58.200 0.113 0.000 0.992 91 S CB 1.298 64.550 63.200 0.087 0.000 1.138 91 S HN 0.712 nan 8.310 nan 0.000 0.550 92 R N 0.469 120.965 120.500 -0.007 0.000 2.133 92 R HA -0.093 4.247 4.340 -0.000 0.000 0.247 92 R C 0.997 177.285 176.300 -0.021 0.000 1.151 92 R CA 1.967 58.031 56.100 -0.060 0.000 0.971 92 R CB -0.288 29.899 30.300 -0.187 0.000 0.866 92 R HN 0.727 nan 8.270 nan 0.000 0.447 93 E N -0.631 119.555 120.200 -0.023 0.000 2.758 93 E HA 0.100 4.450 4.350 -0.000 0.000 0.215 93 E C -0.679 176.084 176.600 0.271 0.000 0.985 93 E CA -0.079 56.403 56.400 0.136 0.000 1.102 93 E CB 0.988 30.649 29.700 -0.065 0.000 1.042 93 E HN 0.111 nan 8.360 nan 0.000 0.480 94 Q N 0.798 120.755 119.800 0.262 0.000 2.476 94 Q HA 0.158 4.498 4.340 -0.000 0.000 0.236 94 Q C -1.427 174.756 176.000 0.306 0.000 0.844 94 Q CA -0.150 55.833 55.803 0.300 0.000 0.972 94 Q CB 1.449 30.417 28.738 0.383 0.000 1.498 94 Q HN -0.033 nan 8.270 nan 0.000 0.454 95 T N 1.269 115.913 114.554 0.150 0.000 2.927 95 T HA 0.935 5.285 4.350 -0.000 0.000 0.281 95 T C -0.763 173.702 174.700 -0.393 0.000 0.998 95 T CA -0.177 61.896 62.100 -0.045 0.000 1.019 95 T CB 1.588 70.489 68.868 0.055 0.000 1.061 95 T HN 0.649 nan 8.240 nan 0.000 0.518 96 A N 1.567 123.844 122.820 -0.905 0.000 2.532 96 A HA 0.675 4.995 4.320 -0.000 0.000 0.296 96 A C -1.843 175.091 177.584 -1.084 0.000 1.058 96 A CA -0.808 50.566 52.037 -1.105 0.000 0.729 96 A CB 0.844 18.947 19.000 -1.497 0.000 1.285 96 A HN 0.637 nan 8.150 nan 0.000 0.396 97 F N 2.154 121.836 119.950 -0.446 0.000 2.507 97 F HA 0.666 5.193 4.527 -0.000 0.000 0.328 97 F C -0.246 175.507 175.800 -0.078 0.000 1.136 97 F CA -0.434 57.533 58.000 -0.055 0.000 0.930 97 F CB 1.735 40.821 39.000 0.143 0.000 1.166 97 F HN 0.660 nan 8.300 nan 0.000 0.436 98 Y N 1.008 121.383 120.300 0.124 0.000 2.581 98 Y HA 0.904 5.454 4.550 -0.000 0.000 0.345 98 Y C -1.510 174.300 175.900 -0.150 0.000 1.036 98 Y CA -1.926 56.090 58.100 -0.140 0.000 1.042 98 Y CB 1.501 39.840 38.460 -0.202 0.000 1.289 98 Y HN 0.402 nan 8.280 nan 0.000 0.471 99 I N 2.094 122.598 120.570 -0.109 0.000 2.689 99 I HA 0.455 4.625 4.170 -0.000 0.000 0.299 99 I C -1.026 175.123 176.117 0.054 0.000 1.059 99 I CA -1.222 59.969 61.300 -0.181 0.000 1.055 99 I CB 2.523 40.254 38.000 -0.448 0.000 1.243 99 I HN 0.601 nan 8.210 nan 0.000 0.425 100 K N 4.211 124.652 120.400 0.069 0.000 2.323 100 K HA 0.874 5.194 4.320 -0.000 0.000 0.259 100 K C -0.904 175.664 176.600 -0.054 0.000 0.947 100 K CA -0.438 55.873 56.287 0.041 0.000 0.819 100 K CB 2.525 35.060 32.500 0.057 0.000 1.109 100 K HN 0.765 nan 8.250 nan 0.000 0.429 101 A N 2.373 125.159 122.820 -0.058 0.000 2.467 101 A HA 0.448 4.767 4.320 -0.000 0.000 0.301 101 A C -1.515 176.036 177.584 -0.055 0.000 1.126 101 A CA -0.934 51.059 52.037 -0.072 0.000 0.632 101 A CB 0.449 19.415 19.000 -0.057 0.000 1.331 101 A HN 0.570 nan 8.150 nan 0.000 0.482 102 L N 1.087 122.280 121.223 -0.049 0.000 2.453 102 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 102 L C 1.480 178.333 176.870 -0.028 0.000 1.182 102 L CA -0.178 54.640 54.840 -0.037 0.000 0.858 102 L CB 0.530 42.570 42.059 -0.032 0.000 1.120 102 L HN 0.767 nan 8.230 nan 0.000 0.474 103 S N 1.092 116.779 115.700 -0.022 0.000 2.440 103 S HA -0.209 4.261 4.470 -0.000 0.000 0.240 103 S C 1.813 176.402 174.600 -0.018 0.000 1.014 103 S CA 1.388 59.578 58.200 -0.016 0.000 0.980 103 S CB -0.231 62.962 63.200 -0.011 0.000 0.775 103 S HN 0.670 nan 8.310 nan 0.000 0.499 104 K N 1.621 122.010 120.400 -0.019 0.000 1.991 104 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 104 K C 1.083 177.670 176.600 -0.022 0.000 1.049 104 K CA 1.882 58.158 56.287 -0.018 0.000 0.932 104 K CB -0.238 32.252 32.500 -0.017 0.000 0.717 104 K HN 0.199 nan 8.250 nan 0.000 0.441 105 D N 1.200 121.585 120.400 -0.026 0.000 2.384 105 D HA -0.178 4.462 4.640 -0.000 0.000 0.222 105 D C 1.738 178.015 176.300 -0.039 0.000 0.976 105 D CA 0.392 54.373 54.000 -0.032 0.000 0.915 105 D CB -0.116 40.663 40.800 -0.035 0.000 0.896 105 D HN 0.310 nan 8.370 nan 0.000 0.523 106 M N 1.653 121.232 119.600 -0.034 0.000 3.036 106 M HA -0.236 4.244 4.480 -0.000 0.000 0.265 106 M C -1.203 175.065 176.300 -0.053 0.000 1.007 106 M CA 2.390 57.669 55.300 -0.036 0.000 1.031 106 M CB -1.791 30.794 32.600 -0.025 0.000 1.317 106 M HN 0.027 nan 8.290 nan 0.000 0.511 107 P HA -0.188 nan 4.420 nan 0.000 0.208 107 P C 1.319 178.560 177.300 -0.099 0.000 1.200 107 P CA 2.236 65.294 63.100 -0.070 0.000 0.924 107 P CB -0.487 31.188 31.700 -0.042 0.000 0.774 108 K N 0.191 120.548 120.400 -0.072 0.000 2.169 108 K HA -0.213 4.107 4.320 -0.000 0.000 0.213 108 K C 1.898 178.433 176.600 -0.108 0.000 1.050 108 K CA 2.387 58.628 56.287 -0.077 0.000 0.935 108 K CB -1.325 31.151 32.500 -0.039 0.000 0.722 108 K HN -0.072 nan 8.250 nan 0.000 0.468 109 V N 0.119 119.975 119.914 -0.096 0.000 2.214 109 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 109 V C 2.329 178.335 176.094 -0.147 0.000 1.051 109 V CA 2.141 64.377 62.300 -0.108 0.000 1.003 109 V CB -0.710 31.054 31.823 -0.098 0.000 0.635 109 V HN 0.326 nan 8.190 nan 0.000 0.447 110 V N -0.068 119.746 119.914 -0.167 0.000 2.280 110 V HA -0.452 3.668 4.120 -0.000 0.000 0.258 110 V C 2.427 178.329 176.094 -0.321 0.000 1.081 110 V CA 2.675 64.844 62.300 -0.219 0.000 1.070 110 V CB -0.908 30.748 31.823 -0.278 0.000 0.666 110 V HN 0.728 nan 8.190 nan 0.000 0.450 111 E N 0.027 119.939 120.200 -0.480 0.000 2.065 111 E HA -0.268 4.082 4.350 -0.000 0.000 0.201 111 E C 2.132 178.585 176.600 -0.244 0.000 1.016 111 E CA 2.225 58.219 56.400 -0.677 0.000 0.818 111 E CB -0.208 29.166 29.700 -0.542 0.000 0.749 111 E HN 0.642 nan 8.360 nan 0.000 0.453 112 L N 0.481 121.645 121.223 -0.098 0.000 1.971 112 L HA -0.261 4.078 4.340 -0.000 0.000 0.215 112 L C 2.766 179.705 176.870 0.115 0.000 1.072 112 L CA 1.262 56.155 54.840 0.087 0.000 0.758 112 L CB -0.812 41.343 42.059 0.160 0.000 0.889 112 L HN 0.238 nan 8.230 nan 0.000 0.433 113 L N 0.034 121.277 121.223 0.034 0.000 1.978 113 L HA -0.303 4.037 4.340 -0.000 0.000 0.218 113 L C 3.002 179.949 176.870 0.127 0.000 1.075 113 L CA 1.552 56.445 54.840 0.088 0.000 0.767 113 L CB -0.971 41.112 42.059 0.039 0.000 0.890 113 L HN 0.334 nan 8.230 nan 0.000 0.434 114 A N -0.078 122.838 122.820 0.159 0.000 1.903 114 A HA -0.361 3.959 4.320 -0.000 0.000 0.219 114 A C 1.956 179.619 177.584 0.133 0.000 1.191 114 A CA 2.486 54.706 52.037 0.305 0.000 0.638 114 A CB -0.888 18.226 19.000 0.190 0.000 0.823 114 A HN 0.543 nan 8.150 nan 0.000 0.451 115 D N -0.566 119.858 120.400 0.039 0.000 2.087 115 D HA -0.136 4.504 4.640 -0.000 0.000 0.192 115 D C 1.899 178.143 176.300 -0.093 0.000 0.993 115 D CA 1.840 55.825 54.000 -0.025 0.000 0.828 115 D CB -0.318 40.437 40.800 -0.075 0.000 0.968 115 D HN 0.165 nan 8.370 nan 0.000 0.448 116 V N 0.881 120.717 119.914 -0.130 0.000 2.231 116 V HA -0.321 3.799 4.120 -0.000 0.000 0.250 116 V C 2.793 178.742 176.094 -0.241 0.000 1.058 116 V CA 2.411 64.567 62.300 -0.240 0.000 1.022 116 V CB -1.334 30.380 31.823 -0.182 0.000 0.640 116 V HN 0.366 nan 8.190 nan 0.000 0.445 117 V N -1.083 118.711 119.914 -0.201 0.000 2.233 117 V HA -0.345 3.775 4.120 -0.000 0.000 0.247 117 V C 2.165 178.284 176.094 0.042 0.000 1.050 117 V CA 2.416 64.633 62.300 -0.138 0.000 1.010 117 V CB -1.064 30.640 31.823 -0.198 0.000 0.637 117 V HN 0.555 nan 8.190 nan 0.000 0.444 118 Q N 0.853 120.664 119.800 0.019 0.000 1.922 118 Q HA 0.049 4.389 4.340 -0.000 0.000 0.201 118 Q C 1.262 177.261 176.000 -0.002 0.000 0.979 118 Q CA 1.411 57.234 55.803 0.033 0.000 0.841 118 Q CB -0.177 28.595 28.738 0.056 0.000 0.903 118 Q HN 0.593 nan 8.270 nan 0.000 0.431 119 N N 0.875 119.561 118.700 -0.024 0.000 3.259 119 N HA 0.078 4.818 4.740 -0.000 0.000 0.308 119 N C -1.035 174.417 175.510 -0.097 0.000 1.334 119 N CA -0.015 53.005 53.050 -0.049 0.000 1.202 119 N CB -0.056 38.407 38.487 -0.039 0.000 1.485 119 N HN 0.218 nan 8.380 nan 0.000 0.549 120 C N 0.596 119.835 119.300 -0.102 0.000 2.632 120 C HA 0.384 4.844 4.460 -0.000 0.000 0.415 120 C C 2.134 177.055 174.990 -0.115 0.000 1.332 120 C CA -0.487 58.444 59.018 -0.145 0.000 1.874 120 C CB -0.528 27.128 27.740 -0.140 0.000 2.596 120 C HN 0.683 nan 8.230 nan 0.000 0.590 121 A N 5.200 127.945 122.820 -0.125 0.000 1.862 121 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 121 A C 1.536 179.078 177.584 -0.070 0.000 1.251 121 A CA 2.190 54.175 52.037 -0.086 0.000 0.673 121 A CB -0.928 18.028 19.000 -0.073 0.000 0.843 121 A HN 1.524 nan 8.150 nan 0.000 0.458 122 L N -1.923 119.261 121.223 -0.066 0.000 3.754 122 L HA -0.145 4.194 4.340 -0.000 0.000 0.410 122 L C -0.078 176.762 176.870 -0.049 0.000 1.230 122 L CA 0.132 54.935 54.840 -0.063 0.000 0.901 122 L CB -2.059 39.952 42.059 -0.080 0.000 1.982 122 L HN 0.649 nan 8.230 nan 0.000 0.822 123 E N 1.348 121.529 120.200 -0.032 0.000 2.383 123 E HA -0.047 4.303 4.350 -0.000 0.000 0.257 123 E C 1.247 177.837 176.600 -0.017 0.000 1.079 123 E CA 0.532 56.920 56.400 -0.021 0.000 0.934 123 E CB 0.674 30.369 29.700 -0.008 0.000 0.978 123 E HN 0.326 nan 8.360 nan 0.000 0.462 124 E N 2.554 122.739 120.200 -0.024 0.000 2.284 124 E HA -0.267 4.083 4.350 -0.000 0.000 0.200 124 E C 1.042 177.641 176.600 -0.002 0.000 1.008 124 E CA 1.419 57.805 56.400 -0.023 0.000 0.829 124 E CB 0.130 29.815 29.700 -0.026 0.000 0.744 124 E HN 0.632 nan 8.360 nan 0.000 0.491 125 S N -0.134 115.568 115.700 0.003 0.000 2.428 125 S HA -0.156 4.314 4.470 -0.000 0.000 0.230 125 S C 1.894 176.509 174.600 0.025 0.000 1.014 125 S CA 0.906 59.114 58.200 0.013 0.000 0.957 125 S CB 0.014 63.220 63.200 0.009 0.000 0.784 125 S HN 0.144 nan 8.310 nan 0.000 0.499 126 Q N 1.063 120.880 119.800 0.028 0.000 2.354 126 Q HA 0.316 4.656 4.340 -0.000 0.000 0.203 126 Q C 1.696 177.745 176.000 0.082 0.000 0.933 126 Q CA 0.734 56.564 55.803 0.045 0.000 0.901 126 Q CB -0.449 28.312 28.738 0.039 0.000 1.007 126 Q HN 0.659 nan 8.270 nan 0.000 0.495 127 I N 0.399 121.019 120.570 0.082 0.000 2.133 127 I HA -0.212 3.958 4.170 -0.000 0.000 0.238 127 I C 1.596 177.828 176.117 0.191 0.000 1.074 127 I CA 1.013 62.407 61.300 0.156 0.000 1.342 127 I CB -0.238 37.775 38.000 0.022 0.000 1.053 127 I HN 0.155 nan 8.210 nan 0.000 0.404 128 E N 0.908 121.174 120.200 0.111 0.000 2.393 128 E HA -0.242 4.108 4.350 -0.000 0.000 0.201 128 E C 1.797 178.448 176.600 0.085 0.000 1.025 128 E CA 0.911 57.371 56.400 0.100 0.000 0.856 128 E CB -0.334 29.402 29.700 0.059 0.000 0.771 128 E HN 0.395 nan 8.360 nan 0.000 0.526 129 K N 0.577 121.027 120.400 0.082 0.000 2.202 129 K HA -0.032 4.288 4.320 -0.000 0.000 0.201 129 K C 1.389 178.019 176.600 0.050 0.000 1.051 129 K CA 0.424 56.742 56.287 0.052 0.000 0.977 129 K CB 0.453 32.976 32.500 0.039 0.000 0.792 129 K HN -0.064 nan 8.250 nan 0.000 0.469 130 E N 0.720 120.976 120.200 0.094 0.000 2.482 130 E HA -0.073 4.276 4.350 -0.000 0.000 0.196 130 E C 1.830 178.388 176.600 -0.071 0.000 1.047 130 E CA 0.274 56.709 56.400 0.059 0.000 0.869 130 E CB 0.185 29.989 29.700 0.173 0.000 0.836 130 E HN 0.229 nan 8.360 nan 0.000 0.520 131 R N 0.156 120.676 120.500 0.034 0.000 2.055 131 R HA -0.050 4.290 4.340 -0.000 0.000 0.228 131 R C 2.346 178.607 176.300 -0.065 0.000 1.143 131 R CA 1.312 57.397 56.100 -0.025 0.000 0.945 131 R CB -0.474 29.908 30.300 0.136 0.000 0.841 131 R HN 0.172 nan 8.270 nan 0.000 0.429 132 G N 0.187 108.978 108.800 -0.014 0.000 2.475 132 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 132 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 132 G C 1.365 176.248 174.900 -0.028 0.000 1.125 132 G CA 0.951 46.040 45.100 -0.018 0.000 0.755 132 G HN 0.204 nan 8.290 nan 0.000 0.565 133 V N 1.132 121.028 119.914 -0.031 0.000 2.216 133 V HA -0.166 3.954 4.120 -0.000 0.000 0.243 133 V C 2.749 178.846 176.094 0.006 0.000 1.044 133 V CA 1.726 64.017 62.300 -0.015 0.000 0.995 133 V CB -0.560 31.252 31.823 -0.018 0.000 0.633 133 V HN 0.383 nan 8.190 nan 0.000 0.446 134 I N -0.423 120.128 120.570 -0.030 0.000 2.087 134 I HA -0.367 3.802 4.170 -0.000 0.000 0.240 134 I C 2.461 178.552 176.117 -0.043 0.000 1.054 134 I CA 1.948 63.208 61.300 -0.066 0.000 1.311 134 I CB -0.493 37.308 38.000 -0.331 0.000 1.024 134 I HN 0.285 nan 8.210 nan 0.000 0.402 135 L N -0.013 121.163 121.223 -0.078 0.000 2.230 135 L HA -0.324 4.016 4.340 -0.000 0.000 0.217 135 L C 2.676 179.530 176.870 -0.027 0.000 1.090 135 L CA 1.368 56.177 54.840 -0.052 0.000 0.771 135 L CB -0.407 41.622 42.059 -0.049 0.000 0.892 135 L HN 0.457 nan 8.230 nan 0.000 0.438 136 Q N -0.476 119.315 119.800 -0.014 0.000 2.107 136 Q HA -0.111 4.229 4.340 -0.000 0.000 0.195 136 Q C 1.988 177.991 176.000 0.006 0.000 0.964 136 Q CA 1.025 56.825 55.803 -0.005 0.000 0.833 136 Q CB -0.029 28.706 28.738 -0.004 0.000 0.910 136 Q HN 0.557 nan 8.270 nan 0.000 0.465 137 E N 0.676 120.896 120.200 0.032 0.000 2.284 137 E HA -0.189 4.161 4.350 -0.000 0.000 0.200 137 E C 2.069 178.683 176.600 0.022 0.000 1.008 137 E CA 0.646 57.080 56.400 0.057 0.000 0.829 137 E CB -0.075 29.716 29.700 0.151 0.000 0.744 137 E HN 0.284 nan 8.360 nan 0.000 0.491 138 L N 0.790 122.012 121.223 -0.002 0.000 1.982 138 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 138 L C 2.333 179.182 176.870 -0.036 0.000 1.078 138 L CA 1.240 56.059 54.840 -0.035 0.000 0.749 138 L CB -0.399 41.633 42.059 -0.045 0.000 0.894 138 L HN -0.001 nan 8.230 nan 0.000 0.436 139 K N -0.006 120.378 120.400 -0.027 0.000 2.366 139 K HA -0.233 4.087 4.320 -0.000 0.000 0.202 139 K C 1.772 178.358 176.600 -0.024 0.000 1.045 139 K CA 1.428 57.701 56.287 -0.024 0.000 0.934 139 K CB -0.067 32.422 32.500 -0.017 0.000 0.746 139 K HN 0.432 nan 8.250 nan 0.000 0.470 140 E N -0.218 119.970 120.200 -0.020 0.000 2.251 140 E HA 0.068 4.418 4.350 -0.000 0.000 0.194 140 E C 1.728 178.311 176.600 -0.030 0.000 0.964 140 E CA 0.305 56.694 56.400 -0.018 0.000 0.868 140 E CB 0.211 29.907 29.700 -0.008 0.000 0.828 140 E HN 0.220 nan 8.360 nan 0.000 0.481 141 M N 0.661 120.239 119.600 -0.037 0.000 2.492 141 M HA -0.066 4.414 4.480 -0.000 0.000 0.262 141 M C 1.001 177.250 176.300 -0.085 0.000 1.090 141 M CA 0.773 56.037 55.300 -0.060 0.000 1.110 141 M CB 0.191 32.748 32.600 -0.071 0.000 1.407 141 M HN -0.080 nan 8.290 nan 0.000 0.470 142 D N 0.739 121.095 120.400 -0.075 0.000 2.338 142 D HA -0.040 4.600 4.640 -0.000 0.000 0.239 142 D C 0.493 176.746 176.300 -0.078 0.000 1.095 142 D CA 0.679 54.628 54.000 -0.086 0.000 0.888 142 D CB 0.090 40.853 40.800 -0.061 0.000 0.899 142 D HN 0.175 nan 8.370 nan 0.000 0.525 143 N N 0.275 118.933 118.700 -0.070 0.000 2.305 143 N HA 0.010 4.750 4.740 -0.000 0.000 0.248 143 N C -0.883 174.589 175.510 -0.064 0.000 1.290 143 N CA -0.074 52.941 53.050 -0.057 0.000 0.873 143 N CB 0.930 39.398 38.487 -0.033 0.000 1.261 143 N HN 0.046 nan 8.380 nan 0.000 0.504 144 D N 1.504 121.850 120.400 -0.091 0.000 2.551 144 D HA 0.184 4.824 4.640 -0.000 0.000 0.294 144 D C 1.598 177.806 176.300 -0.154 0.000 1.201 144 D CA -0.372 53.574 54.000 -0.090 0.000 0.941 144 D CB 0.404 41.157 40.800 -0.078 0.000 0.995 144 D HN -0.193 nan 8.370 nan 0.000 0.502 145 M N 0.282 119.742 119.600 -0.232 0.000 2.128 145 M HA -0.211 4.269 4.480 -0.000 0.000 0.253 145 M C 1.785 177.817 176.300 -0.447 0.000 1.079 145 M CA 1.549 56.550 55.300 -0.497 0.000 1.082 145 M CB -1.847 30.111 32.600 -1.071 0.000 1.335 145 M HN 0.259 nan 8.290 nan 0.000 0.401 146 T N 0.789 115.229 114.554 -0.190 0.000 2.721 146 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 146 T C 1.760 176.415 174.700 -0.075 0.000 1.038 146 T CA 1.692 63.805 62.100 0.021 0.000 1.145 146 T CB -0.295 68.623 68.868 0.083 0.000 0.858 146 T HN 0.374 nan 8.240 nan 0.000 0.459 147 N N 0.518 119.140 118.700 -0.130 0.000 2.245 147 N HA 0.042 4.782 4.740 -0.000 0.000 0.185 147 N C 2.161 177.596 175.510 -0.125 0.000 1.036 147 N CA 0.740 53.712 53.050 -0.132 0.000 0.857 147 N CB -0.654 37.733 38.487 -0.166 0.000 1.015 147 N HN 0.176 nan 8.380 nan 0.000 0.436 148 V N 1.808 121.592 119.914 -0.217 0.000 2.357 148 V HA -0.312 3.808 4.120 -0.000 0.000 0.257 148 V C 2.221 178.092 176.094 -0.373 0.000 1.082 148 V CA 2.005 64.082 62.300 -0.371 0.000 1.078 148 V CB -1.198 30.404 31.823 -0.369 0.000 0.663 148 V HN 0.364 nan 8.190 nan 0.000 0.455 149 T N -0.335 114.132 114.554 -0.146 0.000 2.590 149 T HA -0.126 4.224 4.350 -0.000 0.000 0.257 149 T C 1.587 176.314 174.700 0.047 0.000 1.080 149 T CA 1.827 63.926 62.100 -0.001 0.000 1.180 149 T CB -0.429 68.470 68.868 0.053 0.000 0.865 149 T HN 0.332 nan 8.240 nan 0.000 0.403 150 F N 2.072 121.945 119.950 -0.130 0.000 2.111 150 F HA -0.212 4.314 4.527 -0.000 0.000 0.300 150 F C 2.408 178.248 175.800 0.068 0.000 1.088 150 F CA 1.438 59.401 58.000 -0.062 0.000 1.243 150 F CB -0.660 38.251 39.000 -0.149 0.000 0.996 150 F HN 0.192 nan 8.300 nan 0.000 0.483 151 D N -0.966 119.517 120.400 0.139 0.000 2.088 151 D HA -0.235 4.405 4.640 -0.000 0.000 0.191 151 D C 2.394 178.815 176.300 0.203 0.000 0.992 151 D CA 1.640 55.685 54.000 0.075 0.000 0.831 151 D CB -0.976 39.773 40.800 -0.085 0.000 0.973 151 D HN 0.356 nan 8.370 nan 0.000 0.447 152 Y N 0.412 120.748 120.300 0.060 0.000 2.139 152 Y HA -0.259 4.291 4.550 -0.000 0.000 0.282 152 Y C 2.526 178.445 175.900 0.032 0.000 1.179 152 Y CA 0.043 58.164 58.100 0.034 0.000 1.161 152 Y CB -0.166 38.297 38.460 0.005 0.000 0.970 152 Y HN -0.015 nan 8.280 nan 0.000 0.511 153 L N 0.043 121.377 121.223 0.185 0.000 1.990 153 L HA -0.291 4.049 4.340 -0.000 0.000 0.213 153 L C 2.028 178.936 176.870 0.063 0.000 1.072 153 L CA 2.088 56.953 54.840 0.043 0.000 0.755 153 L CB -0.920 41.073 42.059 -0.110 0.000 0.889 153 L HN 0.141 nan 8.230 nan 0.000 0.432 154 H N -0.316 118.816 119.070 0.104 0.000 2.290 154 H HA -0.065 4.491 4.556 -0.000 0.000 0.298 154 H C 2.172 177.628 175.328 0.214 0.000 1.087 154 H CA 1.845 58.040 56.048 0.246 0.000 1.291 154 H CB -0.652 29.302 29.762 0.321 0.000 1.369 154 H HN 0.519 nan 8.280 nan 0.000 0.492 155 A N -0.963 122.040 122.820 0.305 0.000 2.139 155 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 155 A C 2.297 179.932 177.584 0.085 0.000 1.159 155 A CA 2.289 54.445 52.037 0.199 0.000 0.662 155 A CB -0.600 18.517 19.000 0.195 0.000 0.796 155 A HN 0.507 nan 8.150 nan 0.000 0.463 156 T N -2.645 111.913 114.554 0.007 0.000 3.019 156 T HA 0.386 4.736 4.350 -0.000 0.000 0.247 156 T C 1.959 176.511 174.700 -0.248 0.000 0.992 156 T CA 1.003 63.040 62.100 -0.105 0.000 1.036 156 T CB -0.253 68.541 68.868 -0.122 0.000 1.063 156 T HN 0.484 nan 8.240 nan 0.000 0.476 157 A N 0.102 122.725 122.820 -0.328 0.000 1.940 157 A HA 0.093 4.412 4.320 -0.000 0.000 0.219 157 A C 1.666 178.705 177.584 -0.908 0.000 1.176 157 A CA 1.538 53.137 52.037 -0.731 0.000 0.631 157 A CB -0.677 17.897 19.000 -0.710 0.000 0.814 157 A HN 0.615 nan 8.150 nan 0.000 0.446 158 F N -0.825 119.095 119.950 -0.051 0.000 2.637 158 F HA 0.132 4.659 4.527 -0.000 0.000 0.284 158 F C 0.679 176.476 175.800 -0.005 0.000 1.105 158 F CA 0.269 58.279 58.000 0.016 0.000 1.356 158 F CB -0.128 38.938 39.000 0.111 0.000 1.096 158 F HN 0.329 nan 8.300 nan 0.000 0.616 159 Q N 1.166 121.044 119.800 0.130 0.000 3.156 159 Q HA -0.173 4.167 4.340 -0.000 0.000 0.061 159 Q C 0.711 176.754 176.000 0.072 0.000 1.668 159 Q CA 0.694 56.536 55.803 0.066 0.000 0.279 159 Q CB -1.360 27.366 28.738 -0.021 0.000 0.613 159 Q HN 0.730 nan 8.270 nan 0.000 0.332 160 G N 1.682 110.526 108.800 0.073 0.000 2.143 160 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 160 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 160 G C 0.114 175.061 174.900 0.078 0.000 0.991 160 G CA 0.453 45.590 45.100 0.061 0.000 0.689 160 G HN 1.607 nan 8.290 nan 0.000 0.522 161 T N -4.066 110.553 114.554 0.108 0.000 2.883 161 T HA 0.822 5.172 4.350 -0.000 0.000 0.296 161 T C 1.344 176.092 174.700 0.079 0.000 1.117 161 T CA 0.216 62.376 62.100 0.100 0.000 1.006 161 T CB 1.576 70.532 68.868 0.146 0.000 1.191 161 T HN 1.333 nan 8.240 nan 0.000 0.508 162 A N 0.437 123.274 122.820 0.030 0.000 1.908 162 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 162 A C 2.153 179.741 177.584 0.006 0.000 1.181 162 A CA 1.351 53.391 52.037 0.005 0.000 0.627 162 A CB -1.212 17.761 19.000 -0.045 0.000 0.818 162 A HN 0.823 nan 8.150 nan 0.000 0.445 163 L N -0.848 120.349 121.223 -0.043 0.000 2.265 163 L HA -0.152 4.187 4.340 -0.000 0.000 0.215 163 L C 2.469 179.471 176.870 0.220 0.000 1.117 163 L CA 0.679 55.495 54.840 -0.040 0.000 0.782 163 L CB -0.374 41.347 42.059 -0.564 0.000 0.914 163 L HN 0.437 nan 8.230 nan 0.000 0.441 164 A N -0.117 122.853 122.820 0.250 0.000 2.291 164 A HA 0.086 4.405 4.320 -0.000 0.000 0.220 164 A C 0.748 178.439 177.584 0.179 0.000 1.262 164 A CA 0.057 52.267 52.037 0.289 0.000 0.867 164 A CB -0.374 18.770 19.000 0.240 0.000 0.888 164 A HN 0.230 nan 8.150 nan 0.000 0.487 165 R N 0.511 121.086 120.500 0.124 0.000 2.589 165 R HA 0.399 4.739 4.340 -0.000 0.000 0.293 165 R C -0.193 176.117 176.300 0.016 0.000 0.963 165 R CA -0.222 55.916 56.100 0.063 0.000 0.905 165 R CB 1.340 31.665 30.300 0.041 0.000 1.144 165 R HN 0.397 nan 8.270 nan 0.000 0.459 166 T N -1.282 113.265 114.554 -0.012 0.000 2.926 166 T HA 0.046 4.396 4.350 -0.000 0.000 0.307 166 T C 1.422 176.053 174.700 -0.116 0.000 1.059 166 T CA -0.747 61.307 62.100 -0.077 0.000 1.122 166 T CB 0.880 69.694 68.868 -0.089 0.000 0.972 166 T HN 0.276 nan 8.240 nan 0.000 0.545 167 V N 1.159 120.964 119.914 -0.181 0.000 3.129 167 V HA 0.013 4.133 4.120 -0.000 0.000 0.259 167 V C 2.039 177.921 176.094 -0.354 0.000 1.116 167 V CA 1.026 63.203 62.300 -0.206 0.000 1.127 167 V CB -1.012 30.690 31.823 -0.201 0.000 0.742 167 V HN 0.804 nan 8.190 nan 0.000 0.474 168 E N 0.563 120.506 120.200 -0.429 0.000 2.442 168 E HA 0.371 4.721 4.350 -0.000 0.000 0.195 168 E C 1.243 177.714 176.600 -0.214 0.000 1.030 168 E CA 0.637 56.715 56.400 -0.536 0.000 0.869 168 E CB 0.087 29.487 29.700 -0.501 0.000 0.857 168 E HN 0.589 nan 8.360 nan 0.000 0.505 169 G N 0.163 108.880 108.800 -0.139 0.000 2.828 169 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.463 169 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.463 169 G C 0.180 175.053 174.900 -0.045 0.000 1.394 169 G CA -0.382 44.682 45.100 -0.059 0.000 0.862 169 G HN 0.115 nan 8.290 nan 0.000 0.540 170 T N -0.636 113.910 114.554 -0.013 0.000 2.701 170 T HA 0.412 4.762 4.350 -0.000 0.000 0.303 170 T C 1.798 176.487 174.700 -0.020 0.000 1.030 170 T CA 0.753 62.848 62.100 -0.007 0.000 1.010 170 T CB 1.188 70.064 68.868 0.013 0.000 1.007 170 T HN 0.942 nan 8.240 nan 0.000 0.532 171 T N -0.070 114.471 114.554 -0.021 0.000 2.978 171 T HA -0.043 4.306 4.350 -0.000 0.000 0.262 171 T C 1.884 176.549 174.700 -0.059 0.000 1.063 171 T CA 0.745 62.822 62.100 -0.038 0.000 1.140 171 T CB -0.157 68.693 68.868 -0.030 0.000 0.886 171 T HN 0.420 nan 8.240 nan 0.000 0.470 172 E N 1.484 121.661 120.200 -0.039 0.000 2.015 172 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 172 E C 2.218 178.775 176.600 -0.072 0.000 0.991 172 E CA 1.086 57.449 56.400 -0.061 0.000 0.802 172 E CB -0.590 29.136 29.700 0.043 0.000 0.759 172 E HN 0.388 nan 8.360 nan 0.000 0.447 173 N N 0.979 119.688 118.700 0.014 0.000 2.036 173 N HA -0.208 4.532 4.740 -0.000 0.000 0.199 173 N C 1.861 177.407 175.510 0.060 0.000 1.036 173 N CA 1.093 54.174 53.050 0.052 0.000 0.870 173 N CB -0.573 37.947 38.487 0.054 0.000 1.055 173 N HN 0.069 nan 8.380 nan 0.000 0.436 174 I N 1.256 121.850 120.570 0.040 0.000 2.248 174 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 174 I C 1.895 178.051 176.117 0.065 0.000 1.107 174 I CA 1.422 62.768 61.300 0.077 0.000 1.373 174 I CB -0.198 37.776 38.000 -0.044 0.000 1.055 174 I HN 0.175 nan 8.210 nan 0.000 0.418 175 K N -0.879 119.454 120.400 -0.112 0.000 2.097 175 K HA -0.120 4.199 4.320 -0.000 0.000 0.205 175 K C 1.389 177.839 176.600 -0.251 0.000 1.050 175 K CA 1.178 57.306 56.287 -0.266 0.000 0.938 175 K CB -0.129 32.029 32.500 -0.569 0.000 0.718 175 K HN 0.455 nan 8.250 nan 0.000 0.442 176 H N -0.610 118.505 119.070 0.074 0.000 2.893 176 H HA 0.206 4.762 4.556 -0.000 0.000 0.270 176 H C 0.484 175.826 175.328 0.024 0.000 1.095 176 H CA -0.304 55.770 56.048 0.044 0.000 1.186 176 H CB 0.131 29.910 29.762 0.028 0.000 1.562 176 H HN 0.025 nan 8.280 nan 0.000 0.536 177 L N 1.811 123.105 121.223 0.118 0.000 2.516 177 L HA -0.013 4.327 4.340 -0.000 0.000 0.288 177 L C 0.306 177.126 176.870 -0.082 0.000 1.246 177 L CA 0.961 55.805 54.840 0.007 0.000 0.844 177 L CB 0.490 42.527 42.059 -0.037 0.000 1.106 177 L HN 0.122 nan 8.230 nan 0.000 0.509 178 T N 1.864 116.344 114.554 -0.123 0.000 2.916 178 T HA 0.250 4.600 4.350 -0.000 0.000 0.292 178 T C 0.806 175.402 174.700 -0.174 0.000 1.055 178 T CA -0.796 61.227 62.100 -0.128 0.000 1.009 178 T CB 2.152 70.983 68.868 -0.062 0.000 1.118 178 T HN 0.487 nan 8.240 nan 0.000 0.497 179 R N 1.058 121.467 120.500 -0.153 0.000 2.153 179 R HA -0.214 4.126 4.340 -0.000 0.000 0.252 179 R C 2.044 178.275 176.300 -0.116 0.000 1.158 179 R CA 2.155 58.171 56.100 -0.141 0.000 0.975 179 R CB -1.085 29.159 30.300 -0.093 0.000 0.871 179 R HN 0.789 nan 8.270 nan 0.000 0.450 180 A N 1.279 124.044 122.820 -0.090 0.000 1.827 180 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 180 A C 1.789 179.333 177.584 -0.067 0.000 1.212 180 A CA 2.144 54.140 52.037 -0.068 0.000 0.624 180 A CB -1.036 17.934 19.000 -0.050 0.000 0.853 180 A HN 0.462 nan 8.150 nan 0.000 0.450 181 D N 0.117 120.480 120.400 -0.061 0.000 2.133 181 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 181 D C 1.753 178.026 176.300 -0.046 0.000 0.997 181 D CA 1.394 55.373 54.000 -0.036 0.000 0.840 181 D CB -0.369 40.414 40.800 -0.027 0.000 0.947 181 D HN 0.388 nan 8.370 nan 0.000 0.452 182 L N 0.460 121.606 121.223 -0.128 0.000 2.012 182 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 182 L C 2.497 179.315 176.870 -0.087 0.000 1.073 182 L CA 1.325 56.071 54.840 -0.157 0.000 0.748 182 L CB -0.472 41.416 42.059 -0.285 0.000 0.891 182 L HN 0.098 nan 8.230 nan 0.000 0.431 183 A N -0.902 121.865 122.820 -0.089 0.000 1.841 183 A HA -0.310 4.010 4.320 -0.000 0.000 0.216 183 A C 2.487 180.038 177.584 -0.055 0.000 1.199 183 A CA 2.250 54.242 52.037 -0.075 0.000 0.621 183 A CB -1.217 17.740 19.000 -0.072 0.000 0.835 183 A HN 0.402 nan 8.150 nan 0.000 0.445 184 S N -1.809 113.869 115.700 -0.037 0.000 2.393 184 S HA -0.320 4.150 4.470 -0.000 0.000 0.234 184 S C 1.829 176.427 174.600 -0.003 0.000 1.064 184 S CA 2.335 60.518 58.200 -0.028 0.000 1.088 184 S CB -0.696 62.501 63.200 -0.005 0.000 0.939 184 S HN 0.654 nan 8.310 nan 0.000 0.448 185 Y N 1.967 122.230 120.300 -0.061 0.000 2.049 185 Y HA -0.162 4.388 4.550 -0.000 0.000 0.277 185 Y C 2.054 177.856 175.900 -0.163 0.000 1.143 185 Y CA 2.252 60.374 58.100 0.036 0.000 1.115 185 Y CB -0.581 37.837 38.460 -0.071 0.000 0.975 185 Y HN 0.347 nan 8.280 nan 0.000 0.487 186 I N -0.030 120.436 120.570 -0.173 0.000 2.118 186 I HA -0.392 3.778 4.170 -0.000 0.000 0.241 186 I C 2.244 178.194 176.117 -0.279 0.000 1.070 186 I CA 1.735 62.735 61.300 -0.501 0.000 1.327 186 I CB -0.826 37.005 38.000 -0.282 0.000 1.034 186 I HN 0.317 nan 8.210 nan 0.000 0.405 187 D N 1.155 121.454 120.400 -0.169 0.000 2.205 187 D HA -0.201 4.439 4.640 -0.000 0.000 0.190 187 D C 2.163 178.352 176.300 -0.184 0.000 1.002 187 D CA 2.751 56.669 54.000 -0.136 0.000 0.848 187 D CB -0.306 40.426 40.800 -0.114 0.000 0.975 187 D HN 0.393 nan 8.370 nan 0.000 0.449 188 T N -0.131 114.256 114.554 -0.277 0.000 2.951 188 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 188 T C 1.631 175.977 174.700 -0.590 0.000 1.073 188 T CA 0.908 62.752 62.100 -0.426 0.000 1.134 188 T CB -0.051 68.490 68.868 -0.545 0.000 0.884 188 T HN 0.279 nan 8.240 nan 0.000 0.479 189 H N -0.132 118.720 119.070 -0.364 0.000 2.406 189 H HA 0.261 4.817 4.556 -0.000 0.000 0.304 189 H C 0.459 175.750 175.328 -0.063 0.000 1.042 189 H CA 0.049 55.862 56.048 -0.391 0.000 1.360 189 H CB -0.122 29.099 29.762 -0.901 0.000 1.448 189 H HN 0.385 nan 8.280 nan 0.000 0.553 190 F N 2.810 122.697 119.950 -0.106 0.000 2.679 190 F HA 0.177 4.704 4.527 -0.000 0.000 0.351 190 F C 0.247 175.988 175.800 -0.099 0.000 1.279 190 F CA -0.183 57.770 58.000 -0.078 0.000 1.227 190 F CB -0.096 38.879 39.000 -0.043 0.000 1.623 190 F HN -0.219 nan 8.300 nan 0.000 0.666 191 K N 1.046 121.488 120.400 0.070 0.000 2.397 191 K HA 0.493 4.813 4.320 -0.000 0.000 0.253 191 K C 0.648 177.224 176.600 -0.039 0.000 0.932 191 K CA -0.524 55.760 56.287 -0.005 0.000 0.795 191 K CB 2.065 34.548 32.500 -0.029 0.000 1.159 191 K HN 0.399 nan 8.250 nan 0.000 0.424 192 A N 5.482 128.262 122.820 -0.067 0.000 1.883 192 A HA -0.240 4.080 4.320 -0.000 0.000 0.232 192 A C -0.475 177.074 177.584 -0.057 0.000 1.671 192 A CA 2.350 54.330 52.037 -0.094 0.000 0.748 192 A CB -1.843 17.122 19.000 -0.058 0.000 0.850 192 A HN 0.716 nan 8.150 nan 0.000 0.488 193 P HA -0.181 nan 4.420 nan 0.000 0.216 193 P C 0.756 178.061 177.300 0.008 0.000 1.150 193 P CA 1.590 64.693 63.100 0.005 0.000 0.843 193 P CB -0.277 31.433 31.700 0.018 0.000 0.787 194 R N -0.642 119.855 120.500 -0.004 0.000 3.192 194 R HA 0.343 4.683 4.340 -0.000 0.000 0.264 194 R C 0.599 176.891 176.300 -0.013 0.000 1.464 194 R CA 0.145 56.245 56.100 0.001 0.000 1.309 194 R CB -0.543 29.747 30.300 -0.016 0.000 1.283 194 R HN 0.308 nan 8.270 nan 0.000 0.584 195 M N -0.547 119.042 119.600 -0.019 0.000 2.578 195 M HA 0.377 4.857 4.480 -0.000 0.000 0.276 195 M C -1.411 174.897 176.300 0.012 0.000 1.245 195 M CA -1.032 54.248 55.300 -0.033 0.000 0.871 195 M CB 3.123 35.637 32.600 -0.144 0.000 1.722 195 M HN -0.267 nan 8.290 nan 0.000 0.473 196 V N 2.429 122.391 119.914 0.080 0.000 2.612 196 V HA 0.396 4.515 4.120 -0.000 0.000 0.301 196 V C -1.279 174.946 176.094 0.218 0.000 1.059 196 V CA -0.700 61.682 62.300 0.137 0.000 0.886 196 V CB 2.082 34.001 31.823 0.160 0.000 1.007 196 V HN 0.669 nan 8.190 nan 0.000 0.426 197 L N 5.077 126.421 121.223 0.201 0.000 2.278 197 L HA 0.826 5.166 4.340 -0.000 0.000 0.287 197 L C 0.328 177.356 176.870 0.264 0.000 1.072 197 L CA 0.225 55.231 54.840 0.278 0.000 0.819 197 L CB 0.664 42.934 42.059 0.352 0.000 1.176 197 L HN 0.826 nan 8.230 nan 0.000 0.435 198 A N 4.496 127.529 122.820 0.355 0.000 2.350 198 A HA 0.996 5.316 4.320 -0.000 0.000 0.324 198 A C -0.879 176.848 177.584 0.238 0.000 1.118 198 A CA 0.020 52.202 52.037 0.242 0.000 0.783 198 A CB 1.454 20.506 19.000 0.088 0.000 1.236 198 A HN 1.144 nan 8.150 nan 0.000 0.457 199 A N 0.269 123.166 122.820 0.128 0.000 2.594 199 A HA 0.949 5.269 4.320 -0.000 0.000 0.295 199 A C -0.678 176.939 177.584 0.055 0.000 1.071 199 A CA 0.051 52.151 52.037 0.105 0.000 0.685 199 A CB 1.329 20.383 19.000 0.090 0.000 1.285 199 A HN 2.628 nan 8.150 nan 0.000 0.405 200 A N 0.263 123.107 122.820 0.041 0.000 2.513 200 A HA 0.956 5.276 4.320 -0.000 0.000 0.296 200 A C 0.077 177.670 177.584 0.015 0.000 1.052 200 A CA 0.494 52.540 52.037 0.015 0.000 0.714 200 A CB 0.801 19.793 19.000 -0.014 0.000 1.279 200 A HN 2.835 nan 8.150 nan 0.000 0.397 201 G N 0.330 109.136 108.800 0.009 0.000 2.470 201 G HA2 0.502 4.462 3.960 -0.000 0.000 0.145 201 G HA3 0.502 4.462 3.960 -0.000 0.000 0.145 201 G C 0.285 175.187 174.900 0.004 0.000 1.223 201 G CA 0.217 45.320 45.100 0.004 0.000 1.058 201 G HN 1.800 nan 8.290 nan 0.000 0.469 202 G N 0.712 109.513 108.800 0.001 0.000 3.714 202 G HA2 0.562 4.522 3.960 -0.000 0.000 0.276 202 G HA3 0.562 4.522 3.960 -0.000 0.000 0.276 202 G C -0.265 174.637 174.900 0.004 0.000 1.058 202 G CA -0.004 45.097 45.100 0.001 0.000 1.700 202 G HN 0.617 nan 8.290 nan 0.000 0.605 203 I N -0.038 120.539 120.570 0.011 0.000 2.686 203 I HA 0.306 4.476 4.170 -0.000 0.000 0.295 203 I C -0.245 175.889 176.117 0.029 0.000 1.114 203 I CA -0.929 60.380 61.300 0.015 0.000 1.038 203 I CB 2.542 40.551 38.000 0.015 0.000 1.238 203 I HN 0.153 nan 8.210 nan 0.000 0.420 204 S N 2.820 118.536 115.700 0.027 0.000 2.475 204 S HA 0.207 4.677 4.470 -0.000 0.000 0.281 204 S C 0.996 175.637 174.600 0.069 0.000 1.198 204 S CA -0.116 58.113 58.200 0.048 0.000 1.063 204 S CB 0.386 63.605 63.200 0.032 0.000 0.972 204 S HN 0.690 nan 8.310 nan 0.000 0.486 205 H N 4.515 123.587 119.070 0.003 0.000 2.292 205 H HA -0.173 4.383 4.556 -0.000 0.000 0.292 205 H C 1.939 177.273 175.328 0.010 0.000 1.100 205 H CA 2.785 58.838 56.048 0.008 0.000 1.238 205 H CB -0.015 29.751 29.762 0.007 0.000 1.355 205 H HN 0.740 nan 8.280 nan 0.000 0.484 206 K N 0.227 120.664 120.400 0.063 0.000 1.972 206 K HA -0.255 4.065 4.320 -0.000 0.000 0.227 206 K C 2.115 178.688 176.600 -0.046 0.000 1.046 206 K CA 2.131 58.420 56.287 0.004 0.000 1.013 206 K CB -0.267 32.251 32.500 0.029 0.000 0.741 206 K HN 0.426 nan 8.250 nan 0.000 0.446 207 E N 0.195 120.380 120.200 -0.024 0.000 2.196 207 E HA -0.310 4.040 4.350 -0.000 0.000 0.222 207 E C 2.000 178.565 176.600 -0.059 0.000 1.072 207 E CA 2.045 58.425 56.400 -0.033 0.000 0.902 207 E CB -0.399 29.289 29.700 -0.020 0.000 0.780 207 E HN 0.293 nan 8.360 nan 0.000 0.467 208 L N 0.803 121.978 121.223 -0.079 0.000 1.932 208 L HA -0.181 4.159 4.340 -0.000 0.000 0.217 208 L C 2.430 179.219 176.870 -0.135 0.000 1.077 208 L CA 1.883 56.661 54.840 -0.104 0.000 0.765 208 L CB -1.187 40.804 42.059 -0.113 0.000 0.888 208 L HN 0.101 nan 8.230 nan 0.000 0.433 209 V N 0.494 120.274 119.914 -0.224 0.000 2.311 209 V HA -0.448 3.672 4.120 -0.000 0.000 0.259 209 V C 2.342 178.382 176.094 -0.090 0.000 1.086 209 V CA 2.561 64.748 62.300 -0.190 0.000 1.078 209 V CB -0.670 31.006 31.823 -0.245 0.000 0.668 209 V HN 0.705 nan 8.190 nan 0.000 0.452 210 D N 0.062 120.416 120.400 -0.076 0.000 2.077 210 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 210 D C 2.257 178.523 176.300 -0.056 0.000 0.989 210 D CA 1.889 55.859 54.000 -0.049 0.000 0.831 210 D CB -0.673 40.105 40.800 -0.037 0.000 0.979 210 D HN 0.572 nan 8.370 nan 0.000 0.449 211 A N 1.384 124.167 122.820 -0.062 0.000 1.971 211 A HA -0.249 4.071 4.320 -0.000 0.000 0.222 211 A C 2.328 179.843 177.584 -0.115 0.000 1.182 211 A CA 3.019 55.025 52.037 -0.051 0.000 0.649 211 A CB -0.850 18.100 19.000 -0.082 0.000 0.818 211 A HN 0.298 nan 8.150 nan 0.000 0.458 212 A N -0.808 121.895 122.820 -0.196 0.000 1.858 212 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 212 A C 2.213 179.715 177.584 -0.137 0.000 1.190 212 A CA 1.631 53.462 52.037 -0.343 0.000 0.617 212 A CB -0.507 18.456 19.000 -0.063 0.000 0.827 212 A HN 0.524 nan 8.150 nan 0.000 0.443 213 R N -0.999 119.482 120.500 -0.032 0.000 2.200 213 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 213 R C 2.380 178.665 176.300 -0.025 0.000 1.127 213 R CA 1.638 57.743 56.100 0.008 0.000 0.989 213 R CB -0.165 30.135 30.300 -0.001 0.000 0.869 213 R HN 0.758 nan 8.270 nan 0.000 0.459 214 Q N -1.465 118.293 119.800 -0.070 0.000 2.163 214 Q HA -0.100 4.240 4.340 -0.000 0.000 0.198 214 Q C 0.934 176.770 176.000 -0.273 0.000 0.954 214 Q CA 1.227 56.941 55.803 -0.150 0.000 0.851 214 Q CB 0.353 29.004 28.738 -0.146 0.000 0.928 214 Q HN 0.478 nan 8.270 nan 0.000 0.459 215 H N -2.060 116.904 119.070 -0.176 0.000 2.639 215 H HA 0.157 4.713 4.556 -0.000 0.000 0.267 215 H C -0.226 175.129 175.328 0.044 0.000 0.958 215 H CA 0.054 56.024 56.048 -0.130 0.000 1.221 215 H CB 0.491 30.116 29.762 -0.229 0.000 1.446 215 H HN 0.079 nan 8.280 nan 0.000 0.512 216 F N 2.615 122.626 119.950 0.102 0.000 2.705 216 F HA 0.090 4.617 4.527 -0.000 0.000 0.355 216 F C 0.946 176.766 175.800 0.035 0.000 1.172 216 F CA -0.863 57.173 58.000 0.059 0.000 1.332 216 F CB -0.126 38.904 39.000 0.049 0.000 1.621 216 F HN 0.203 nan 8.300 nan 0.000 0.605 217 S N 0.262 116.083 115.700 0.202 0.000 2.207 217 S HA 0.506 4.976 4.470 -0.000 0.000 0.226 217 S C 1.076 175.737 174.600 0.101 0.000 1.286 217 S CA -0.020 58.246 58.200 0.110 0.000 1.004 217 S CB -0.241 62.994 63.200 0.059 0.000 0.907 217 S HN 0.644 nan 8.310 nan 0.000 0.443 218 G N 0.030 108.879 108.800 0.082 0.000 2.402 218 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.241 218 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.241 218 G C -0.338 174.618 174.900 0.093 0.000 0.871 218 G CA -0.131 45.021 45.100 0.088 0.000 1.232 218 G HN 1.057 nan 8.290 nan 0.000 0.369 219 V N 2.240 122.214 119.914 0.099 0.000 2.546 219 V HA 0.579 4.699 4.120 -0.000 0.000 0.284 219 V C 1.173 177.345 176.094 0.130 0.000 1.050 219 V CA -0.023 62.317 62.300 0.066 0.000 0.981 219 V CB 1.637 33.453 31.823 -0.013 0.000 0.990 219 V HN 1.250 nan 8.190 nan 0.000 0.474 220 S N 3.554 119.310 115.700 0.093 0.000 2.505 220 S HA 0.396 4.866 4.470 -0.000 0.000 0.276 220 S C 0.339 175.019 174.600 0.134 0.000 1.274 220 S CA -0.419 57.870 58.200 0.148 0.000 1.053 220 S CB 0.413 63.658 63.200 0.075 0.000 0.919 220 S HN 0.422 nan 8.310 nan 0.000 0.490 221 F N 2.453 122.396 119.950 -0.013 0.000 2.084 221 F HA 0.047 4.574 4.527 -0.000 0.000 0.283 221 F C 2.536 178.338 175.800 0.003 0.000 1.141 221 F CA 1.011 59.009 58.000 -0.004 0.000 1.146 221 F CB -1.448 37.545 39.000 -0.012 0.000 1.035 221 F HN 0.748 nan 8.300 nan 0.000 0.485 222 T N -0.396 114.282 114.554 0.206 0.000 5.309 222 T HA -0.220 4.130 4.350 -0.000 0.000 0.457 222 T C 0.672 175.424 174.700 0.087 0.000 0.956 222 T CA 1.476 63.623 62.100 0.078 0.000 0.961 222 T CB -0.672 68.125 68.868 -0.118 0.000 1.240 222 T HN 0.498 nan 8.240 nan 0.000 0.411 223 Y N -2.063 118.267 120.300 0.050 0.000 2.437 223 Y HA 0.539 5.089 4.550 -0.000 0.000 0.266 223 Y C 2.006 177.925 175.900 0.031 0.000 1.077 223 Y CA -0.772 57.350 58.100 0.036 0.000 1.235 223 Y CB -0.079 38.398 38.460 0.028 0.000 1.303 223 Y HN 0.324 nan 8.280 nan 0.000 0.536 224 K N 1.553 121.479 120.400 -0.791 0.000 2.097 224 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 224 K C 1.125 177.622 176.600 -0.171 0.000 1.049 224 K CA 1.876 57.871 56.287 -0.486 0.000 0.933 224 K CB -0.119 32.068 32.500 -0.521 0.000 0.717 224 K HN 0.556 nan 8.250 nan 0.000 0.442 225 E N 0.715 120.836 120.200 -0.133 0.000 2.472 225 E HA -0.133 4.217 4.350 -0.000 0.000 0.200 225 E C 0.605 177.199 176.600 -0.009 0.000 1.046 225 E CA 0.688 57.056 56.400 -0.054 0.000 0.871 225 E CB 0.073 29.761 29.700 -0.021 0.000 0.806 225 E HN 0.288 nan 8.360 nan 0.000 0.533 226 D N 0.281 120.690 120.400 0.015 0.000 2.392 226 D HA 0.089 4.729 4.640 -0.000 0.000 0.206 226 D C 0.207 176.545 176.300 0.063 0.000 1.046 226 D CA 0.135 54.165 54.000 0.050 0.000 0.865 226 D CB 0.336 41.185 40.800 0.081 0.000 0.969 226 D HN 0.057 nan 8.370 nan 0.000 0.509 227 A N 1.133 123.994 122.820 0.068 0.000 2.354 227 A HA 0.352 4.672 4.320 -0.000 0.000 0.281 227 A C 0.107 177.728 177.584 0.061 0.000 1.174 227 A CA -0.342 51.745 52.037 0.085 0.000 0.828 227 A CB 0.577 19.648 19.000 0.117 0.000 1.099 227 A HN 0.048 nan 8.150 nan 0.000 0.516 228 V N 6.683 126.640 119.914 0.071 0.000 2.387 228 V HA 0.314 4.434 4.120 -0.000 0.000 0.260 228 V C -1.700 174.450 176.094 0.094 0.000 1.054 228 V CA -1.828 60.519 62.300 0.078 0.000 0.967 228 V CB 0.580 32.453 31.823 0.083 0.000 1.036 228 V HN 0.859 nan 8.190 nan 0.000 0.481 229 P HA 0.154 nan 4.420 nan 0.000 0.262 229 P C -0.250 177.131 177.300 0.135 0.000 1.199 229 P CA 0.154 63.322 63.100 0.112 0.000 0.763 229 P CB 0.603 32.375 31.700 0.120 0.000 0.790 230 I N 4.026 124.657 120.570 0.101 0.000 2.395 230 I HA 0.138 4.307 4.170 -0.000 0.000 0.289 230 I C 0.930 177.086 176.117 0.064 0.000 1.023 230 I CA -0.835 60.517 61.300 0.087 0.000 1.350 230 I CB 0.778 38.822 38.000 0.074 0.000 1.409 230 I HN 0.213 nan 8.210 nan 0.000 0.507 231 L N 8.633 129.875 121.223 0.033 0.000 2.349 231 L HA 0.296 4.636 4.340 -0.000 0.000 0.275 231 L C -1.735 175.130 176.870 -0.009 0.000 1.115 231 L CA -1.649 53.175 54.840 -0.026 0.000 0.820 231 L CB 0.436 42.408 42.059 -0.145 0.000 1.135 231 L HN 0.424 nan 8.230 nan 0.000 0.445 232 P HA 0.092 nan 4.420 nan 0.000 0.271 232 P C -0.834 176.470 177.300 0.007 0.000 1.233 232 P CA -0.505 62.602 63.100 0.013 0.000 0.764 232 P CB 0.368 32.079 31.700 0.018 0.000 0.825 233 R N 2.575 123.090 120.500 0.026 0.000 2.734 233 R HA 0.263 4.602 4.340 -0.000 0.000 0.266 233 R C -0.707 175.627 176.300 0.056 0.000 1.044 233 R CA -0.384 55.739 56.100 0.038 0.000 1.128 233 R CB -0.201 30.135 30.300 0.061 0.000 1.010 233 R HN 0.347 nan 8.270 nan 0.000 0.461 234 C N 2.142 121.485 119.300 0.071 0.000 2.319 234 C HA 0.351 4.811 4.460 -0.000 0.000 0.335 234 C C 0.578 175.727 174.990 0.264 0.000 1.274 234 C CA -0.722 58.375 59.018 0.132 0.000 1.806 234 C CB 0.582 28.343 27.740 0.035 0.000 2.329 234 C HN 0.841 nan 8.230 nan 0.000 0.524 235 R N 2.652 123.299 120.500 0.246 0.000 2.296 235 R HA 0.248 4.587 4.340 -0.000 0.000 0.323 235 R C -0.678 175.797 176.300 0.291 0.000 1.067 235 R CA -0.208 56.030 56.100 0.231 0.000 0.946 235 R CB 0.216 30.593 30.300 0.129 0.000 0.991 235 R HN 0.687 nan 8.270 nan 0.000 0.448 236 F N 3.241 123.269 119.950 0.129 0.000 2.399 236 F HA 0.251 4.778 4.527 -0.000 0.000 0.342 236 F C -0.556 175.216 175.800 -0.047 0.000 1.106 236 F CA 0.485 58.473 58.000 -0.020 0.000 1.196 236 F CB 1.471 40.451 39.000 -0.032 0.000 1.163 236 F HN 0.424 nan 8.300 nan 0.000 0.547 237 T N 4.500 118.508 114.554 -0.910 0.000 2.949 237 T HA 0.387 4.737 4.350 -0.000 0.000 0.300 237 T C -0.122 174.140 174.700 -0.730 0.000 0.988 237 T CA -0.527 61.230 62.100 -0.572 0.000 0.993 237 T CB 1.092 69.756 68.868 -0.340 0.000 0.984 237 T HN 0.928 nan 8.240 nan 0.000 0.442 238 G N 2.645 111.220 108.800 -0.375 0.000 2.346 238 G HA2 0.469 4.429 3.960 -0.000 0.000 0.275 238 G HA3 0.469 4.429 3.960 -0.000 0.000 0.275 238 G C 0.266 175.006 174.900 -0.266 0.000 1.190 238 G CA 0.108 45.108 45.100 -0.167 0.000 1.015 238 G HN 0.903 nan 8.290 nan 0.000 0.441 239 S N 1.373 116.912 115.700 -0.267 0.000 2.815 239 S HA 0.796 5.266 4.470 -0.000 0.000 0.296 239 S C -0.921 173.580 174.600 -0.165 0.000 1.224 239 S CA -0.517 57.452 58.200 -0.385 0.000 0.938 239 S CB 1.773 64.780 63.200 -0.321 0.000 1.285 239 S HN 1.004 nan 8.310 nan 0.000 0.549 240 E N -0.223 119.878 120.200 -0.165 0.000 2.407 240 E HA 0.737 5.087 4.350 -0.000 0.000 0.279 240 E C -1.621 174.926 176.600 -0.089 0.000 1.012 240 E CA -1.093 55.279 56.400 -0.046 0.000 0.800 240 E CB 1.790 31.539 29.700 0.081 0.000 1.276 240 E HN 0.823 nan 8.360 nan 0.000 0.452 241 I N 0.922 121.446 120.570 -0.077 0.000 2.534 241 I HA 0.470 4.640 4.170 -0.000 0.000 0.288 241 I C -1.585 174.470 176.117 -0.104 0.000 1.077 241 I CA -0.827 60.395 61.300 -0.130 0.000 1.051 241 I CB 1.480 39.357 38.000 -0.205 0.000 1.234 241 I HN 0.595 nan 8.210 nan 0.000 0.425 242 R N 6.381 126.823 120.500 -0.098 0.000 2.371 242 R HA 0.591 4.931 4.340 -0.000 0.000 0.312 242 R C -0.690 175.573 176.300 -0.062 0.000 0.980 242 R CA -0.614 55.457 56.100 -0.048 0.000 0.867 242 R CB 1.900 32.193 30.300 -0.011 0.000 1.163 242 R HN 0.643 nan 8.270 nan 0.000 0.492 243 A N 3.954 126.754 122.820 -0.033 0.000 2.478 243 A HA 0.266 4.586 4.320 -0.000 0.000 0.327 243 A C -0.023 177.594 177.584 0.054 0.000 1.431 243 A CA -0.483 51.557 52.037 0.005 0.000 1.014 243 A CB 0.139 19.206 19.000 0.111 0.000 1.143 243 A HN 0.708 nan 8.150 nan 0.000 0.532 244 R N 2.177 122.697 120.500 0.034 0.000 2.349 244 R HA 0.428 4.767 4.340 -0.000 0.000 0.299 244 R C -1.509 174.818 176.300 0.046 0.000 1.027 244 R CA -0.260 55.866 56.100 0.044 0.000 0.958 244 R CB 0.775 31.095 30.300 0.033 0.000 1.047 244 R HN 0.584 nan 8.270 nan 0.000 0.468 245 D N 3.108 123.540 120.400 0.054 0.000 2.318 245 D HA 0.077 4.716 4.640 -0.000 0.000 0.233 245 D C -0.672 175.659 176.300 0.052 0.000 1.348 245 D CA -0.375 53.655 54.000 0.049 0.000 0.983 245 D CB 1.177 42.010 40.800 0.054 0.000 1.416 245 D HN 0.570 nan 8.370 nan 0.000 0.558 246 D N 1.821 122.247 120.400 0.045 0.000 2.378 246 D HA -0.019 4.620 4.640 -0.000 0.000 0.222 246 D C 1.616 177.943 176.300 0.045 0.000 0.980 246 D CA 0.389 54.416 54.000 0.046 0.000 0.907 246 D CB 0.399 41.222 40.800 0.039 0.000 0.899 246 D HN 0.480 nan 8.370 nan 0.000 0.527 247 A N 0.162 123.007 122.820 0.042 0.000 2.208 247 A HA 0.042 4.362 4.320 -0.000 0.000 0.209 247 A C 1.018 178.628 177.584 0.043 0.000 1.161 247 A CA -0.096 51.964 52.037 0.038 0.000 0.782 247 A CB 0.069 19.087 19.000 0.031 0.000 0.816 247 A HN 0.098 nan 8.150 nan 0.000 0.477 248 L N 1.410 122.664 121.223 0.053 0.000 2.367 248 L HA 0.140 4.480 4.340 -0.000 0.000 0.275 248 L C -0.851 176.060 176.870 0.069 0.000 1.129 248 L CA -1.098 53.780 54.840 0.063 0.000 0.839 248 L CB 1.011 43.118 42.059 0.080 0.000 1.133 248 L HN 0.163 nan 8.230 nan 0.000 0.453 249 P HA -0.132 nan 4.420 nan 0.000 0.214 249 P C 0.459 177.805 177.300 0.075 0.000 1.163 249 P CA 1.542 64.677 63.100 0.058 0.000 0.889 249 P CB 0.202 31.926 31.700 0.040 0.000 0.790 250 V N -4.377 115.589 119.914 0.085 0.000 3.182 250 V HA 0.920 5.040 4.120 -0.000 0.000 0.311 250 V C -0.766 175.421 176.094 0.155 0.000 1.221 250 V CA -1.086 61.277 62.300 0.105 0.000 1.060 250 V CB 1.115 32.952 31.823 0.022 0.000 1.164 250 V HN 0.234 nan 8.190 nan 0.000 0.466 251 A N -0.380 122.533 122.820 0.155 0.000 2.401 251 A HA 0.825 5.145 4.320 -0.000 0.000 0.310 251 A C -0.800 176.865 177.584 0.135 0.000 1.075 251 A CA -0.691 51.462 52.037 0.194 0.000 0.746 251 A CB 1.158 20.253 19.000 0.158 0.000 1.277 251 A HN 1.037 nan 8.150 nan 0.000 0.425 252 H N 0.170 119.274 119.070 0.056 0.000 2.492 252 H HA 0.639 5.195 4.556 -0.000 0.000 0.345 252 H C -1.262 173.995 175.328 -0.119 0.000 1.136 252 H CA -0.618 55.435 56.048 0.010 0.000 1.202 252 H CB 2.102 31.976 29.762 0.186 0.000 1.524 252 H HN 0.373 nan 8.280 nan 0.000 0.506 253 V N 1.659 121.393 119.914 -0.301 0.000 2.668 253 V HA 0.453 4.573 4.120 -0.000 0.000 0.304 253 V C -0.641 175.265 176.094 -0.314 0.000 1.071 253 V CA -0.768 61.263 62.300 -0.448 0.000 0.894 253 V CB 1.614 32.835 31.823 -1.004 0.000 1.008 253 V HN 0.910 nan 8.190 nan 0.000 0.425 254 A N 5.070 127.811 122.820 -0.131 0.000 2.319 254 A HA 0.909 5.229 4.320 -0.000 0.000 0.310 254 A C -1.383 176.079 177.584 -0.205 0.000 1.152 254 A CA -0.463 51.501 52.037 -0.121 0.000 0.783 254 A CB 1.316 20.197 19.000 -0.199 0.000 1.184 254 A HN 0.805 nan 8.150 nan 0.000 0.474 255 L N 2.373 123.349 121.223 -0.412 0.000 2.365 255 L HA 0.954 5.294 4.340 -0.000 0.000 0.273 255 L C -0.083 176.599 176.870 -0.312 0.000 1.000 255 L CA 0.102 54.663 54.840 -0.465 0.000 0.819 255 L CB 1.684 43.212 42.059 -0.885 0.000 1.284 255 L HN 1.199 nan 8.230 nan 0.000 0.418 256 A N 3.398 126.244 122.820 0.044 0.000 2.599 256 A HA 0.848 5.168 4.320 -0.000 0.000 0.290 256 A C -1.513 176.261 177.584 0.315 0.000 1.101 256 A CA -0.054 52.136 52.037 0.256 0.000 0.674 256 A CB 1.463 20.628 19.000 0.275 0.000 1.277 256 A HN 1.268 nan 8.150 nan 0.000 0.419 257 V N -1.875 118.154 119.914 0.192 0.000 3.074 257 V HA 0.752 4.872 4.120 -0.000 0.000 0.314 257 V C -0.058 175.733 176.094 -0.505 0.000 1.117 257 V CA -0.787 61.464 62.300 -0.082 0.000 1.014 257 V CB 1.518 33.254 31.823 -0.146 0.000 1.057 257 V HN 1.074 nan 8.190 nan 0.000 0.438 258 E N 1.031 120.553 120.200 -1.129 0.000 2.384 258 E HA 0.433 4.783 4.350 -0.000 0.000 0.266 258 E C 0.413 176.817 176.600 -0.327 0.000 1.012 258 E CA 0.362 56.148 56.400 -1.024 0.000 0.901 258 E CB 0.935 30.060 29.700 -0.959 0.000 0.967 258 E HN 1.123 nan 8.360 nan 0.000 0.435 259 G N 3.419 112.103 108.800 -0.193 0.000 2.547 259 G HA2 0.238 4.197 3.960 -0.000 0.000 0.291 259 G HA3 0.238 4.197 3.960 -0.000 0.000 0.291 259 G C -1.771 173.108 174.900 -0.035 0.000 1.211 259 G CA -0.893 44.134 45.100 -0.121 0.000 0.950 259 G HN 0.542 nan 8.290 nan 0.000 0.504 260 P HA 0.186 nan 4.420 nan 0.000 0.228 260 P C 0.740 178.077 177.300 0.062 0.000 1.166 260 P CA 1.114 64.266 63.100 0.087 0.000 0.812 260 P CB 0.679 32.420 31.700 0.069 0.000 0.857 261 G N -0.441 108.351 108.800 -0.014 0.000 2.674 261 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.686 261 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.686 261 G C 0.040 174.998 174.900 0.097 0.000 1.195 261 G CA -0.445 44.661 45.100 0.010 0.000 0.776 261 G HN 0.020 nan 8.290 nan 0.000 0.654 262 W N 1.138 122.494 121.300 0.094 0.000 2.290 262 W HA -0.100 4.559 4.660 -0.000 0.000 0.328 262 W C 3.002 179.659 176.519 0.230 0.000 1.272 262 W CA 2.712 60.082 57.345 0.042 0.000 1.262 262 W CB -0.438 28.902 29.460 -0.200 0.000 1.151 262 W HN 1.131 nan 8.180 nan 0.000 0.473 263 A N 0.203 123.295 122.820 0.453 0.000 1.859 263 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 263 A C 1.031 178.823 177.584 0.347 0.000 1.242 263 A CA 1.749 54.019 52.037 0.388 0.000 0.661 263 A CB -1.432 17.720 19.000 0.254 0.000 0.842 263 A HN 0.258 nan 8.150 nan 0.000 0.455 264 D N -0.033 120.520 120.400 0.255 0.000 3.046 264 D HA -0.045 4.594 4.640 -0.000 0.000 0.213 264 D C -1.506 174.930 176.300 0.227 0.000 1.074 264 D CA -0.189 53.935 54.000 0.208 0.000 0.785 264 D CB 0.680 41.589 40.800 0.181 0.000 1.160 264 D HN 0.092 nan 8.370 nan 0.000 0.524 265 P HA -0.080 nan 4.420 nan 0.000 0.217 265 P C 0.780 178.178 177.300 0.163 0.000 1.151 265 P CA 0.588 63.801 63.100 0.190 0.000 0.828 265 P CB 0.257 32.043 31.700 0.143 0.000 0.788 266 D N -0.708 119.769 120.400 0.129 0.000 2.280 266 D HA -0.193 4.447 4.640 -0.000 0.000 0.206 266 D C 1.597 177.899 176.300 0.003 0.000 0.988 266 D CA 0.760 54.810 54.000 0.084 0.000 0.886 266 D CB -0.815 40.066 40.800 0.136 0.000 0.914 266 D HN 0.176 nan 8.370 nan 0.000 0.473 267 N N 0.487 119.192 118.700 0.010 0.000 2.184 267 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 267 N C 1.927 177.367 175.510 -0.117 0.000 1.011 267 N CA 0.531 53.525 53.050 -0.094 0.000 0.867 267 N CB -0.054 38.476 38.487 0.072 0.000 0.993 267 N HN 0.139 nan 8.380 nan 0.000 0.433 268 V N 0.918 120.873 119.914 0.068 0.000 2.261 268 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 268 V C 2.509 178.656 176.094 0.087 0.000 1.047 268 V CA 1.356 63.719 62.300 0.105 0.000 1.015 268 V CB -0.614 31.298 31.823 0.149 0.000 0.642 268 V HN 0.047 nan 8.190 nan 0.000 0.446 269 V N -0.011 119.944 119.914 0.068 0.000 2.219 269 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 269 V C 2.382 178.517 176.094 0.070 0.000 1.053 269 V CA 2.289 64.629 62.300 0.066 0.000 1.009 269 V CB -0.954 30.900 31.823 0.052 0.000 0.636 269 V HN 0.436 nan 8.190 nan 0.000 0.445 270 L N -0.622 120.613 121.223 0.019 0.000 2.064 270 L HA -0.339 4.001 4.340 -0.000 0.000 0.216 270 L C 2.555 179.524 176.870 0.165 0.000 1.077 270 L CA 2.448 57.362 54.840 0.123 0.000 0.766 270 L CB -0.928 41.166 42.059 0.058 0.000 0.890 270 L HN 0.504 nan 8.230 nan 0.000 0.435 271 H N -1.553 117.580 119.070 0.105 0.000 2.326 271 H HA -0.125 4.431 4.556 -0.000 0.000 0.301 271 H C 2.298 177.672 175.328 0.076 0.000 1.081 271 H CA 1.127 57.211 56.048 0.060 0.000 1.334 271 H CB 0.090 29.859 29.762 0.012 0.000 1.385 271 H HN 0.050 nan 8.280 nan 0.000 0.504 272 V N 1.135 121.170 119.914 0.201 0.000 2.380 272 V HA -0.343 3.776 4.120 -0.000 0.000 0.251 272 V C 2.583 178.759 176.094 0.137 0.000 1.063 272 V CA 1.684 64.070 62.300 0.144 0.000 1.055 272 V CB -1.004 30.884 31.823 0.108 0.000 0.657 272 V HN 0.556 nan 8.190 nan 0.000 0.455 273 A N 0.450 123.363 122.820 0.154 0.000 1.835 273 A HA -0.301 4.019 4.320 -0.000 0.000 0.215 273 A C 2.061 179.751 177.584 0.176 0.000 1.199 273 A CA 2.296 54.433 52.037 0.166 0.000 0.615 273 A CB -1.085 18.050 19.000 0.224 0.000 0.838 273 A HN 0.640 nan 8.150 nan 0.000 0.444 274 N N 0.015 118.830 118.700 0.192 0.000 2.242 274 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 274 N C 1.747 177.326 175.510 0.113 0.000 1.005 274 N CA 0.923 54.055 53.050 0.136 0.000 0.877 274 N CB -0.226 38.308 38.487 0.078 0.000 0.983 274 N HN 0.560 nan 8.380 nan 0.000 0.439 275 A N 0.748 123.634 122.820 0.110 0.000 2.015 275 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 275 A C 2.032 179.596 177.584 -0.034 0.000 1.163 275 A CA 0.838 52.897 52.037 0.036 0.000 0.646 275 A CB -0.311 18.765 19.000 0.127 0.000 0.806 275 A HN 0.217 nan 8.150 nan 0.000 0.448 276 I N -0.676 119.915 120.570 0.034 0.000 2.406 276 I HA -0.134 4.036 4.170 -0.000 0.000 0.249 276 I C 1.943 178.075 176.117 0.026 0.000 1.122 276 I CA 1.064 62.378 61.300 0.024 0.000 1.431 276 I CB -0.165 37.863 38.000 0.046 0.000 1.087 276 I HN 0.237 nan 8.210 nan 0.000 0.424 277 I N 0.268 120.876 120.570 0.064 0.000 3.226 277 I HA 0.065 4.235 4.170 -0.000 0.000 0.277 277 I C 1.808 178.029 176.117 0.174 0.000 1.243 277 I CA 0.378 61.720 61.300 0.070 0.000 1.459 277 I CB -0.785 37.252 38.000 0.061 0.000 1.093 277 I HN 0.363 nan 8.210 nan 0.000 0.453 278 G N 2.759 111.622 108.800 0.106 0.000 2.632 278 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.322 278 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.322 278 G C 0.219 175.211 174.900 0.153 0.000 1.326 278 G CA 0.726 45.865 45.100 0.066 0.000 0.986 278 G HN 0.575 nan 8.290 nan 0.000 0.541 279 R N -1.997 118.424 120.500 -0.131 0.000 2.752 279 R HA 0.723 5.063 4.340 -0.000 0.000 0.271 279 R C -1.461 174.249 176.300 -0.984 0.000 1.026 279 R CA -0.993 54.781 56.100 -0.543 0.000 0.901 279 R CB 1.766 31.991 30.300 -0.125 0.000 1.243 279 R HN 1.326 nan 8.270 nan 0.000 0.463 280 Y N 0.660 120.111 120.300 -1.416 0.000 2.565 280 Y HA 0.359 4.909 4.550 -0.000 0.000 0.330 280 Y C -2.365 173.202 175.900 -0.555 0.000 1.150 280 Y CA -0.648 56.611 58.100 -1.401 0.000 1.055 280 Y CB 2.059 39.819 38.460 -1.167 0.000 1.337 280 Y HN 0.995 nan 8.280 nan 0.000 0.457 281 D N 2.377 122.097 120.400 -1.134 0.000 2.596 281 D HA 0.343 4.983 4.640 -0.000 0.000 0.234 281 D C -0.119 175.649 176.300 -0.887 0.000 1.181 281 D CA -0.905 52.760 54.000 -0.558 0.000 0.856 281 D CB 1.526 42.305 40.800 -0.034 0.000 1.498 281 D HN 0.566 nan 8.370 nan 0.000 0.446 282 R N -0.760 119.534 120.500 -0.343 0.000 2.355 282 R HA -0.071 4.269 4.340 -0.000 0.000 0.219 282 R C 1.218 177.488 176.300 -0.050 0.000 1.107 282 R CA 1.620 57.648 56.100 -0.121 0.000 1.021 282 R CB -0.271 30.067 30.300 0.063 0.000 0.852 282 R HN 0.700 nan 8.270 nan 0.000 0.475 283 T N -2.363 112.151 114.554 -0.067 0.000 3.069 283 T HA 0.100 4.450 4.350 -0.000 0.000 0.252 283 T C 0.353 175.039 174.700 -0.023 0.000 1.053 283 T CA -0.403 61.675 62.100 -0.037 0.000 0.964 283 T CB -0.024 68.795 68.868 -0.082 0.000 1.005 283 T HN -0.137 nan 8.240 nan 0.000 0.532 284 F N 1.684 121.523 119.950 -0.185 0.000 2.563 284 F HA 0.474 5.001 4.527 -0.000 0.000 0.363 284 F C 1.802 177.612 175.800 0.017 0.000 1.123 284 F CA 0.498 58.461 58.000 -0.062 0.000 1.307 284 F CB 0.620 39.624 39.000 0.006 0.000 1.115 284 F HN 0.155 nan 8.300 nan 0.000 0.592 285 G N 1.450 110.338 108.800 0.145 0.000 2.539 285 G HA2 0.016 3.976 3.960 -0.000 0.000 0.215 285 G HA3 0.016 3.976 3.960 -0.000 0.000 0.215 285 G C 1.749 176.712 174.900 0.106 0.000 1.141 285 G CA 0.473 45.630 45.100 0.094 0.000 0.806 285 G HN 0.902 nan 8.290 nan 0.000 0.533 286 G N 0.799 109.695 108.800 0.159 0.000 2.469 286 G HA2 0.201 4.161 3.960 -0.000 0.000 0.220 286 G HA3 0.201 4.161 3.960 -0.000 0.000 0.220 286 G C 1.493 176.439 174.900 0.078 0.000 1.136 286 G CA 1.059 46.235 45.100 0.127 0.000 0.759 286 G HN 1.230 nan 8.290 nan 0.000 0.562 287 G N 1.032 109.916 108.800 0.140 0.000 2.652 287 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.318 287 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.318 287 G C 1.247 176.137 174.900 -0.018 0.000 1.295 287 G CA 1.694 46.838 45.100 0.074 0.000 0.999 287 G HN 1.080 nan 8.290 nan 0.000 0.548 288 K N 0.092 120.449 120.400 -0.071 0.000 2.520 288 K HA -0.117 4.203 4.320 -0.000 0.000 0.197 288 K C 1.707 178.386 176.600 0.132 0.000 1.044 288 K CA 2.306 58.571 56.287 -0.036 0.000 0.938 288 K CB -0.332 32.138 32.500 -0.050 0.000 0.767 288 K HN 0.795 nan 8.250 nan 0.000 0.481 289 H N -0.073 118.984 119.070 -0.023 0.000 2.622 289 H HA 0.233 4.789 4.556 -0.000 0.000 0.269 289 H C 0.332 175.655 175.328 -0.009 0.000 0.977 289 H CA -0.925 55.114 56.048 -0.015 0.000 1.179 289 H CB 0.331 30.094 29.762 0.002 0.000 1.458 289 H HN -0.002 nan 8.280 nan 0.000 0.531 290 L N 0.674 121.964 121.223 0.111 0.000 2.510 290 L HA -0.161 4.179 4.340 -0.000 0.000 0.300 290 L C 1.324 178.210 176.870 0.027 0.000 1.283 290 L CA 0.236 55.115 54.840 0.065 0.000 0.834 290 L CB 0.494 42.564 42.059 0.017 0.000 1.085 290 L HN 0.181 nan 8.230 nan 0.000 0.545 291 S N -0.940 114.772 115.700 0.019 0.000 2.470 291 S HA -0.051 4.419 4.470 -0.000 0.000 0.222 291 S C 0.790 175.380 174.600 -0.017 0.000 1.024 291 S CA 0.185 58.385 58.200 0.000 0.000 0.931 291 S CB 0.207 63.412 63.200 0.008 0.000 0.791 291 S HN 0.664 nan 8.310 nan 0.000 0.513 292 S N 2.008 117.697 115.700 -0.018 0.000 2.466 292 S HA 0.154 4.623 4.470 -0.000 0.000 0.286 292 S C 1.177 175.754 174.600 -0.039 0.000 1.221 292 S CA -0.508 57.685 58.200 -0.012 0.000 1.091 292 S CB 0.221 63.446 63.200 0.043 0.000 0.956 292 S HN 0.302 nan 8.310 nan 0.000 0.501 293 R N 2.999 123.465 120.500 -0.057 0.000 2.113 293 R HA -0.176 4.164 4.340 -0.000 0.000 0.244 293 R C 2.062 178.286 176.300 -0.127 0.000 1.142 293 R CA 1.834 57.883 56.100 -0.085 0.000 0.953 293 R CB -0.592 29.658 30.300 -0.084 0.000 0.860 293 R HN 0.645 nan 8.270 nan 0.000 0.438 294 L N 0.729 121.850 121.223 -0.170 0.000 2.079 294 L HA -0.158 4.181 4.340 -0.000 0.000 0.210 294 L C 2.185 178.945 176.870 -0.183 0.000 1.081 294 L CA 1.892 56.548 54.840 -0.305 0.000 0.752 294 L CB -0.600 41.084 42.059 -0.625 0.000 0.896 294 L HN 0.207 nan 8.230 nan 0.000 0.433 295 A N -0.385 122.432 122.820 -0.005 0.000 1.824 295 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 295 A C 2.481 179.875 177.584 -0.317 0.000 1.209 295 A CA 2.203 54.177 52.037 -0.106 0.000 0.614 295 A CB -1.538 17.374 19.000 -0.147 0.000 0.852 295 A HN 0.551 nan 8.150 nan 0.000 0.447 296 A N -0.221 122.467 122.820 -0.219 0.000 1.893 296 A HA -0.288 4.031 4.320 -0.000 0.000 0.222 296 A C 2.208 179.650 177.584 -0.236 0.000 1.309 296 A CA 2.257 54.175 52.037 -0.197 0.000 0.681 296 A CB -1.220 17.710 19.000 -0.117 0.000 0.842 296 A HN 0.585 nan 8.150 nan 0.000 0.468 297 L N -1.169 119.933 121.223 -0.201 0.000 2.013 297 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 297 L C 3.036 179.783 176.870 -0.206 0.000 1.073 297 L CA 1.326 56.053 54.840 -0.188 0.000 0.753 297 L CB -0.767 41.242 42.059 -0.084 0.000 0.890 297 L HN 0.502 nan 8.230 nan 0.000 0.432 298 A N -0.579 122.102 122.820 -0.233 0.000 2.139 298 A HA -0.115 4.205 4.320 -0.000 0.000 0.221 298 A C 2.144 179.579 177.584 -0.249 0.000 1.159 298 A CA 1.934 53.833 52.037 -0.229 0.000 0.662 298 A CB -0.561 18.292 19.000 -0.245 0.000 0.796 298 A HN 0.312 nan 8.150 nan 0.000 0.463 299 V N -1.323 118.409 119.914 -0.302 0.000 2.690 299 V HA -0.073 4.047 4.120 -0.000 0.000 0.240 299 V C 2.219 178.183 176.094 -0.216 0.000 1.078 299 V CA 1.102 63.264 62.300 -0.229 0.000 1.102 299 V CB -0.751 30.934 31.823 -0.230 0.000 0.800 299 V HN 0.679 nan 8.190 nan 0.000 0.479 300 E N 0.228 120.236 120.200 -0.321 0.000 2.147 300 E HA -0.285 4.064 4.350 -0.000 0.000 0.199 300 E C 1.707 178.002 176.600 -0.509 0.000 1.005 300 E CA 1.916 58.037 56.400 -0.465 0.000 0.810 300 E CB 0.004 29.294 29.700 -0.684 0.000 0.736 300 E HN 0.748 nan 8.360 nan 0.000 0.460 301 H N -1.007 118.009 119.070 -0.091 0.000 2.893 301 H HA 0.206 4.762 4.556 -0.000 0.000 0.270 301 H C 0.087 175.362 175.328 -0.089 0.000 1.095 301 H CA 0.205 56.201 56.048 -0.087 0.000 1.186 301 H CB 0.969 30.673 29.762 -0.096 0.000 1.562 301 H HN 0.035 nan 8.280 nan 0.000 0.536 302 K N 0.873 121.258 120.400 -0.025 0.000 3.129 302 K HA -0.178 4.142 4.320 -0.000 0.000 0.273 302 K C 1.260 177.826 176.600 -0.057 0.000 1.123 302 K CA 0.242 56.502 56.287 -0.044 0.000 0.800 302 K CB -2.267 30.211 32.500 -0.036 0.000 1.238 302 K HN 0.334 nan 8.250 nan 0.000 0.492 303 L N -1.037 120.152 121.223 -0.057 0.000 2.051 303 L HA -0.274 4.065 4.340 -0.000 0.000 0.214 303 L C 1.927 178.732 176.870 -0.108 0.000 1.076 303 L CA 2.357 57.140 54.840 -0.095 0.000 0.758 303 L CB -0.487 41.491 42.059 -0.136 0.000 0.890 303 L HN 0.700 nan 8.230 nan 0.000 0.433 304 C N -5.254 114.008 119.300 -0.063 0.000 3.276 304 C HA 0.403 4.863 4.460 -0.000 0.000 0.361 304 C C 1.435 176.392 174.990 -0.056 0.000 3.667 304 C CA -0.834 58.179 59.018 -0.008 0.000 1.341 304 C CB 1.528 29.330 27.740 0.103 0.000 4.126 304 C HN 0.177 nan 8.230 nan 0.000 0.474 305 H N 0.254 119.411 119.070 0.145 0.000 2.735 305 H HA 0.361 4.916 4.556 -0.000 0.000 0.250 305 H C 0.546 175.925 175.328 0.086 0.000 0.948 305 H CA 1.481 57.592 56.048 0.105 0.000 1.137 305 H CB 0.902 30.694 29.762 0.050 0.000 1.440 305 H HN 0.930 nan 8.280 nan 0.000 0.444 306 S N 0.021 115.876 115.700 0.258 0.000 2.587 306 S HA 0.511 4.981 4.470 -0.000 0.000 0.269 306 S C -1.447 173.318 174.600 0.276 0.000 1.154 306 S CA -0.894 57.398 58.200 0.154 0.000 0.824 306 S CB 2.327 65.584 63.200 0.094 0.000 1.118 306 S HN 0.200 nan 8.310 nan 0.000 0.462 307 F N -0.902 119.147 119.950 0.164 0.000 2.719 307 F HA 0.820 5.347 4.527 -0.000 0.000 0.309 307 F C -1.828 174.096 175.800 0.206 0.000 1.138 307 F CA -0.774 57.336 58.000 0.183 0.000 0.943 307 F CB 1.072 40.147 39.000 0.125 0.000 1.304 307 F HN 0.980 nan 8.300 nan 0.000 0.445 308 Q N 0.743 120.960 119.800 0.695 0.000 2.391 308 Q HA 0.631 4.971 4.340 -0.000 0.000 0.279 308 Q C -1.705 174.633 176.000 0.563 0.000 1.028 308 Q CA -1.030 55.092 55.803 0.531 0.000 0.836 308 Q CB 2.386 31.392 28.738 0.446 0.000 1.414 308 Q HN 0.867 nan 8.270 nan 0.000 0.397 309 T N -0.237 114.550 114.554 0.389 0.000 2.875 309 T HA 0.777 5.127 4.350 -0.000 0.000 0.284 309 T C -0.376 174.432 174.700 0.181 0.000 0.995 309 T CA -0.578 61.633 62.100 0.184 0.000 1.060 309 T CB 0.326 69.271 68.868 0.128 0.000 0.967 309 T HN 0.540 nan 8.240 nan 0.000 0.476 310 F N -0.024 119.977 119.950 0.085 0.000 2.588 310 F HA 0.759 5.286 4.527 -0.000 0.000 0.310 310 F C -0.626 175.093 175.800 -0.134 0.000 1.082 310 F CA -1.281 56.758 58.000 0.065 0.000 0.929 310 F CB 1.782 40.912 39.000 0.216 0.000 1.254 310 F HN 0.509 nan 8.300 nan 0.000 0.455 311 N N 1.723 120.534 118.700 0.185 0.000 2.791 311 N HA 0.189 4.928 4.740 -0.000 0.000 0.265 311 N C -1.285 174.310 175.510 0.141 0.000 1.580 311 N CA -0.168 52.892 53.050 0.017 0.000 0.809 311 N CB 0.828 39.226 38.487 -0.148 0.000 1.178 311 N HN 0.743 nan 8.380 nan 0.000 0.499 312 T N 0.998 115.671 114.554 0.198 0.000 2.888 312 T HA 0.188 4.537 4.350 -0.000 0.000 0.301 312 T C -0.128 174.432 174.700 -0.235 0.000 1.001 312 T CA 0.498 62.613 62.100 0.026 0.000 1.147 312 T CB 0.343 69.225 68.868 0.024 0.000 0.931 312 T HN 0.225 nan 8.240 nan 0.000 0.541 313 S N 2.621 118.033 115.700 -0.480 0.000 2.519 313 S HA 0.529 4.999 4.470 -0.000 0.000 0.309 313 S C -1.040 173.006 174.600 -0.923 0.000 1.100 313 S CA -0.715 56.960 58.200 -0.875 0.000 1.059 313 S CB 0.871 63.244 63.200 -1.379 0.000 1.008 313 S HN 0.618 nan 8.310 nan 0.000 0.478 314 Y N 0.687 120.589 120.300 -0.663 0.000 2.602 314 Y HA 0.199 4.749 4.550 -0.000 0.000 0.330 314 Y C 2.084 177.835 175.900 -0.247 0.000 1.114 314 Y CA -1.191 56.679 58.100 -0.383 0.000 1.182 314 Y CB 1.429 39.801 38.460 -0.148 0.000 1.305 314 Y HN 0.807 nan 8.280 nan 0.000 0.502 315 S N 0.184 116.029 115.700 0.242 0.000 2.404 315 S HA -0.302 4.168 4.470 -0.000 0.000 0.230 315 S C 0.957 175.667 174.600 0.184 0.000 1.046 315 S CA 2.226 60.598 58.200 0.287 0.000 1.135 315 S CB -0.605 62.714 63.200 0.199 0.000 1.056 315 S HN 0.875 nan 8.310 nan 0.000 0.426 316 D N -0.303 120.174 120.400 0.130 0.000 2.369 316 D HA 0.246 4.885 4.640 -0.000 0.000 0.211 316 D C 0.997 177.355 176.300 0.096 0.000 1.077 316 D CA 0.533 54.597 54.000 0.107 0.000 0.842 316 D CB 0.355 41.206 40.800 0.086 0.000 0.947 316 D HN 0.495 nan 8.370 nan 0.000 0.509 317 T N -1.458 113.149 114.554 0.089 0.000 2.565 317 T HA 0.630 4.980 4.350 -0.000 0.000 0.253 317 T C -1.133 173.544 174.700 -0.038 0.000 0.868 317 T CA 0.248 62.391 62.100 0.071 0.000 1.213 317 T CB 1.395 70.352 68.868 0.148 0.000 1.518 317 T HN 0.339 nan 8.240 nan 0.000 0.474 318 G N 0.143 108.905 108.800 -0.063 0.000 2.347 318 G HA2 0.428 4.388 3.960 -0.000 0.000 0.303 318 G HA3 0.428 4.388 3.960 -0.000 0.000 0.303 318 G C -2.385 172.454 174.900 -0.102 0.000 1.481 318 G CA -0.778 44.194 45.100 -0.213 0.000 0.914 318 G HN 0.704 nan 8.290 nan 0.000 0.638 319 L N 0.719 121.893 121.223 -0.082 0.000 2.376 319 L HA 0.609 4.949 4.340 -0.000 0.000 0.275 319 L C -1.081 175.945 176.870 0.261 0.000 0.987 319 L CA -0.663 54.221 54.840 0.074 0.000 0.828 319 L CB 2.027 44.123 42.059 0.062 0.000 1.249 319 L HN 0.563 nan 8.230 nan 0.000 0.409 320 F N 2.619 122.578 119.950 0.016 0.000 2.444 320 F HA 0.800 5.326 4.527 -0.000 0.000 0.342 320 F C 0.418 176.158 175.800 -0.100 0.000 1.121 320 F CA 0.212 58.164 58.000 -0.080 0.000 0.997 320 F CB 1.706 40.597 39.000 -0.182 0.000 1.130 320 F HN 0.524 nan 8.300 nan 0.000 0.454 321 G N 4.062 112.513 108.800 -0.582 0.000 2.539 321 G HA2 0.387 4.347 3.960 -0.000 0.000 0.138 321 G HA3 0.387 4.347 3.960 -0.000 0.000 0.138 321 G C -1.676 172.734 174.900 -0.816 0.000 1.148 321 G CA -0.061 44.856 45.100 -0.305 0.000 1.057 321 G HN 0.974 nan 8.290 nan 0.000 0.511 322 F N -0.965 118.620 119.950 -0.608 0.000 2.741 322 F HA 0.832 5.358 4.527 -0.000 0.000 0.311 322 F C -1.269 174.701 175.800 0.284 0.000 1.149 322 F CA -1.122 56.782 58.000 -0.161 0.000 0.930 322 F CB 1.687 40.548 39.000 -0.231 0.000 1.312 322 F HN 0.811 nan 8.300 nan 0.000 0.450 323 H N 1.760 121.195 119.070 0.609 0.000 2.947 323 H HA 0.604 5.160 4.556 -0.000 0.000 0.354 323 H C -2.327 173.286 175.328 0.474 0.000 1.085 323 H CA -0.829 55.456 56.048 0.395 0.000 1.253 323 H CB 2.166 32.155 29.762 0.379 0.000 1.757 323 H HN 0.831 nan 8.280 nan 0.000 0.523 324 F N 2.652 122.492 119.950 -0.184 0.000 2.603 324 F HA 0.702 5.229 4.527 -0.000 0.000 0.317 324 F C -1.788 173.792 175.800 -0.366 0.000 1.066 324 F CA -1.006 56.882 58.000 -0.187 0.000 0.941 324 F CB 0.940 39.962 39.000 0.037 0.000 1.291 324 F HN 0.136 nan 8.300 nan 0.000 0.472 325 V N 1.640 121.556 119.914 0.004 0.000 2.715 325 V HA 0.993 5.113 4.120 -0.000 0.000 0.310 325 V C -0.196 176.046 176.094 0.246 0.000 1.054 325 V CA -0.242 61.974 62.300 -0.139 0.000 0.928 325 V CB 1.009 32.647 31.823 -0.308 0.000 1.007 325 V HN 1.395 nan 8.190 nan 0.000 0.437 326 A N 2.213 125.196 122.820 0.272 0.000 2.544 326 A HA 0.565 4.885 4.320 -0.000 0.000 0.291 326 A C -1.591 176.164 177.584 0.285 0.000 1.055 326 A CA -0.804 51.439 52.037 0.343 0.000 0.651 326 A CB 0.936 20.076 19.000 0.235 0.000 1.296 326 A HN 0.699 nan 8.150 nan 0.000 0.431 327 D N 1.844 122.370 120.400 0.209 0.000 2.372 327 D HA 0.251 4.891 4.640 -0.000 0.000 0.243 327 D C -1.363 175.010 176.300 0.122 0.000 1.121 327 D CA -0.726 53.373 54.000 0.164 0.000 0.898 327 D CB 0.842 41.706 40.800 0.107 0.000 1.202 327 D HN 0.315 nan 8.370 nan 0.000 0.428 328 P HA -0.155 nan 4.420 nan 0.000 0.219 328 P C 0.995 178.335 177.300 0.067 0.000 1.144 328 P CA 1.037 64.190 63.100 0.090 0.000 0.806 328 P CB 0.322 32.067 31.700 0.075 0.000 0.771 329 L N -0.703 120.550 121.223 0.051 0.000 2.640 329 L HA 0.137 4.477 4.340 -0.000 0.000 0.230 329 L C 2.043 178.917 176.870 0.006 0.000 1.123 329 L CA 0.747 55.602 54.840 0.025 0.000 0.900 329 L CB -0.304 41.764 42.059 0.015 0.000 1.146 329 L HN -0.014 nan 8.230 nan 0.000 0.484 330 S N -2.040 113.668 115.700 0.012 0.000 2.559 330 S HA 0.219 4.688 4.470 -0.000 0.000 0.226 330 S C 1.674 176.258 174.600 -0.026 0.000 1.000 330 S CA -0.315 57.870 58.200 -0.025 0.000 0.948 330 S CB -0.176 63.000 63.200 -0.040 0.000 0.870 330 S HN 0.240 nan 8.310 nan 0.000 0.497 331 I N 2.460 123.060 120.570 0.050 0.000 2.074 331 I HA -0.286 3.883 4.170 -0.000 0.000 0.238 331 I C 2.576 178.718 176.117 0.041 0.000 1.037 331 I CA 2.184 63.561 61.300 0.128 0.000 1.301 331 I CB -0.833 37.288 38.000 0.202 0.000 1.016 331 I HN 0.298 nan 8.210 nan 0.000 0.400 332 D N 1.265 121.686 120.400 0.036 0.000 2.182 332 D HA -0.240 4.400 4.640 -0.000 0.000 0.193 332 D C 1.804 178.087 176.300 -0.029 0.000 0.999 332 D CA 2.043 56.053 54.000 0.017 0.000 0.850 332 D CB -0.194 40.602 40.800 -0.006 0.000 0.994 332 D HN 0.252 nan 8.370 nan 0.000 0.450 333 D N -0.467 119.879 120.400 -0.090 0.000 2.204 333 D HA -0.264 4.376 4.640 -0.000 0.000 0.189 333 D C 2.027 178.273 176.300 -0.090 0.000 1.006 333 D CA 1.469 55.393 54.000 -0.127 0.000 0.855 333 D CB -0.615 40.085 40.800 -0.168 0.000 0.946 333 D HN 0.274 nan 8.370 nan 0.000 0.448 334 M N 0.337 119.813 119.600 -0.208 0.000 2.255 334 M HA -0.250 4.230 4.480 -0.000 0.000 0.260 334 M C 2.196 178.206 176.300 -0.483 0.000 1.069 334 M CA 1.657 56.702 55.300 -0.424 0.000 1.089 334 M CB -0.680 31.509 32.600 -0.685 0.000 1.269 334 M HN 0.075 nan 8.290 nan 0.000 0.434 335 M N -0.088 119.257 119.600 -0.426 0.000 2.151 335 M HA -0.249 4.231 4.480 -0.000 0.000 0.256 335 M C 1.958 178.199 176.300 -0.098 0.000 1.072 335 M CA 2.379 57.599 55.300 -0.134 0.000 1.090 335 M CB -1.275 31.422 32.600 0.161 0.000 1.294 335 M HN 0.494 nan 8.290 nan 0.000 0.415 336 F N 0.440 120.293 119.950 -0.162 0.000 2.039 336 F HA -0.393 4.134 4.527 -0.000 0.000 0.296 336 F C 2.313 177.999 175.800 -0.191 0.000 1.119 336 F CA 2.549 60.463 58.000 -0.144 0.000 1.211 336 F CB -1.172 37.747 39.000 -0.135 0.000 0.956 336 F HN 0.376 nan 8.300 nan 0.000 0.496 337 C N 0.689 119.961 119.300 -0.047 0.000 2.401 337 C HA -0.175 4.284 4.460 -0.000 0.000 0.276 337 C C 3.134 177.872 174.990 -0.421 0.000 1.233 337 C CA 1.192 60.081 59.018 -0.216 0.000 1.753 337 C CB -2.049 25.609 27.740 -0.137 0.000 2.029 337 C HN 0.733 nan 8.230 nan 0.000 0.478 338 A N 0.182 122.675 122.820 -0.545 0.000 1.841 338 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 338 A C 2.093 179.294 177.584 -0.638 0.000 1.199 338 A CA 1.805 53.336 52.037 -0.843 0.000 0.621 338 A CB -0.900 17.329 19.000 -1.285 0.000 0.835 338 A HN 0.726 nan 8.150 nan 0.000 0.445 339 Q N -0.675 118.892 119.800 -0.387 0.000 2.217 339 Q HA -0.191 4.149 4.340 -0.000 0.000 0.209 339 Q C 2.112 178.037 176.000 -0.124 0.000 0.988 339 Q CA 1.261 56.998 55.803 -0.111 0.000 0.878 339 Q CB -0.524 28.178 28.738 -0.060 0.000 0.909 339 Q HN 0.730 nan 8.270 nan 0.000 0.424 340 G N 1.371 109.966 108.800 -0.340 0.000 2.484 340 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.215 340 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.215 340 G C 1.230 176.031 174.900 -0.165 0.000 1.219 340 G CA 0.657 45.554 45.100 -0.338 0.000 0.791 340 G HN 0.204 nan 8.290 nan 0.000 0.550 341 E N 0.079 120.164 120.200 -0.193 0.000 2.086 341 E HA -0.187 4.163 4.350 -0.000 0.000 0.200 341 E C 2.073 178.716 176.600 0.071 0.000 1.012 341 E CA 1.008 57.345 56.400 -0.105 0.000 0.812 341 E CB -0.488 29.094 29.700 -0.196 0.000 0.743 341 E HN 0.557 nan 8.360 nan 0.000 0.453 342 W N 0.900 122.130 121.300 -0.117 0.000 2.290 342 W HA -0.227 4.433 4.660 -0.000 0.000 0.328 342 W C 2.370 178.886 176.519 -0.004 0.000 1.272 342 W CA 1.275 58.617 57.345 -0.005 0.000 1.262 342 W CB -0.898 28.609 29.460 0.078 0.000 1.151 342 W HN 0.102 nan 8.180 nan 0.000 0.473 343 M N -0.291 119.438 119.600 0.216 0.000 2.115 343 M HA -0.257 4.222 4.480 -0.000 0.000 0.258 343 M C 2.077 178.407 176.300 0.052 0.000 1.071 343 M CA 1.890 57.263 55.300 0.122 0.000 1.100 343 M CB -1.867 30.771 32.600 0.062 0.000 1.292 343 M HN 0.061 nan 8.290 nan 0.000 0.415 344 R N 0.016 120.517 120.500 0.001 0.000 2.178 344 R HA -0.217 4.123 4.340 -0.000 0.000 0.257 344 R C 2.231 178.524 176.300 -0.012 0.000 1.163 344 R CA 1.482 57.564 56.100 -0.030 0.000 0.981 344 R CB -0.800 29.473 30.300 -0.045 0.000 0.878 344 R HN 0.400 nan 8.270 nan 0.000 0.454 345 L N -0.363 120.872 121.223 0.021 0.000 1.990 345 L HA -0.304 4.036 4.340 -0.000 0.000 0.213 345 L C 2.547 179.405 176.870 -0.020 0.000 1.072 345 L CA 1.494 56.343 54.840 0.015 0.000 0.755 345 L CB -0.546 41.534 42.059 0.036 0.000 0.889 345 L HN 0.367 nan 8.230 nan 0.000 0.432 346 C N -1.251 118.032 119.300 -0.028 0.000 2.456 346 C HA -0.045 4.415 4.460 -0.000 0.000 0.279 346 C C 2.639 177.576 174.990 -0.089 0.000 1.427 346 C CA 1.003 59.981 59.018 -0.066 0.000 1.778 346 C CB -1.308 26.398 27.740 -0.057 0.000 1.842 346 C HN 0.693 nan 8.230 nan 0.000 0.531 347 T N -1.721 112.793 114.554 -0.065 0.000 3.087 347 T HA 0.040 4.389 4.350 -0.000 0.000 0.237 347 T C 1.162 175.820 174.700 -0.070 0.000 0.990 347 T CA 1.015 63.067 62.100 -0.081 0.000 1.160 347 T CB -0.354 68.459 68.868 -0.092 0.000 0.923 347 T HN 0.457 nan 8.240 nan 0.000 0.442 348 S N 1.132 116.795 115.700 -0.061 0.000 2.751 348 S HA 0.339 4.809 4.470 -0.000 0.000 0.247 348 S C -0.055 174.522 174.600 -0.038 0.000 1.103 348 S CA -0.588 57.580 58.200 -0.053 0.000 1.090 348 S CB -0.240 62.921 63.200 -0.066 0.000 0.928 348 S HN 0.270 nan 8.310 nan 0.000 0.502 349 T N 4.191 118.728 114.554 -0.029 0.000 2.888 349 T HA 0.354 4.703 4.350 -0.000 0.000 0.301 349 T C 0.732 175.423 174.700 -0.014 0.000 1.001 349 T CA 0.395 62.485 62.100 -0.016 0.000 1.147 349 T CB 0.687 69.552 68.868 -0.005 0.000 0.931 349 T HN 0.707 nan 8.240 nan 0.000 0.541 350 T N 1.154 115.702 114.554 -0.011 0.000 2.912 350 T HA 0.378 4.728 4.350 -0.000 0.000 0.280 350 T C 1.105 175.805 174.700 -0.001 0.000 0.989 350 T CA -1.000 61.094 62.100 -0.009 0.000 0.995 350 T CB 1.143 70.004 68.868 -0.013 0.000 1.077 350 T HN 0.381 nan 8.240 nan 0.000 0.531 351 E N 0.471 120.670 120.200 -0.001 0.000 2.274 351 E HA -0.026 4.323 4.350 -0.000 0.000 0.194 351 E C 2.218 178.822 176.600 0.006 0.000 0.996 351 E CA 0.624 57.026 56.400 0.004 0.000 0.840 351 E CB -0.250 29.452 29.700 0.003 0.000 0.772 351 E HN 0.643 nan 8.360 nan 0.000 0.491 352 S N 1.149 116.850 115.700 0.002 0.000 2.371 352 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 352 S C 1.815 176.419 174.600 0.006 0.000 1.029 352 S CA 0.723 58.924 58.200 0.002 0.000 0.978 352 S CB -0.063 63.135 63.200 -0.004 0.000 0.833 352 S HN 0.320 nan 8.310 nan 0.000 0.466 353 E N 1.040 121.243 120.200 0.005 0.000 2.077 353 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 353 E C 2.399 179.012 176.600 0.022 0.000 0.989 353 E CA 1.599 58.005 56.400 0.010 0.000 0.800 353 E CB -0.473 29.231 29.700 0.007 0.000 0.746 353 E HN 0.551 nan 8.360 nan 0.000 0.452 354 V N 0.169 120.097 119.914 0.024 0.000 2.270 354 V HA -0.229 3.890 4.120 -0.000 0.000 0.245 354 V C 2.368 178.484 176.094 0.036 0.000 1.043 354 V CA 1.989 64.310 62.300 0.034 0.000 1.014 354 V CB -0.710 31.132 31.823 0.032 0.000 0.645 354 V HN 0.094 nan 8.190 nan 0.000 0.447 355 K N 0.337 120.753 120.400 0.026 0.000 2.059 355 K HA -0.298 4.022 4.320 -0.000 0.000 0.212 355 K C 2.574 179.192 176.600 0.029 0.000 1.050 355 K CA 2.348 58.649 56.287 0.023 0.000 0.927 355 K CB -0.332 32.176 32.500 0.014 0.000 0.714 355 K HN 0.501 nan 8.250 nan 0.000 0.447 356 R N -0.178 120.341 120.500 0.031 0.000 2.073 356 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 356 R C 2.289 178.633 176.300 0.074 0.000 1.134 356 R CA 1.362 57.488 56.100 0.043 0.000 0.952 356 R CB -0.350 29.969 30.300 0.031 0.000 0.850 356 R HN 0.341 nan 8.270 nan 0.000 0.433 357 A N 1.191 124.051 122.820 0.067 0.000 1.940 357 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 357 A C 1.973 179.631 177.584 0.124 0.000 1.176 357 A CA 1.686 53.780 52.037 0.095 0.000 0.631 357 A CB -0.297 18.747 19.000 0.074 0.000 0.814 357 A HN 0.322 nan 8.150 nan 0.000 0.446 358 K N -0.276 120.174 120.400 0.084 0.000 1.985 358 K HA -0.113 4.207 4.320 -0.000 0.000 0.210 358 K C 1.746 178.380 176.600 0.056 0.000 1.047 358 K CA 1.418 57.746 56.287 0.069 0.000 0.932 358 K CB -0.265 32.265 32.500 0.050 0.000 0.716 358 K HN 0.373 nan 8.250 nan 0.000 0.439 359 N N 0.472 119.196 118.700 0.040 0.000 2.272 359 N HA -0.189 4.550 4.740 -0.000 0.000 0.185 359 N C 1.705 177.233 175.510 0.030 0.000 1.014 359 N CA 1.272 54.326 53.050 0.005 0.000 0.870 359 N CB -0.281 38.203 38.487 -0.004 0.000 0.975 359 N HN 0.365 nan 8.380 nan 0.000 0.433 360 H N 0.295 119.369 119.070 0.007 0.000 2.317 360 H HA 0.052 4.608 4.556 -0.000 0.000 0.304 360 H C 2.022 177.358 175.328 0.014 0.000 1.067 360 H CA 0.933 56.992 56.048 0.018 0.000 1.352 360 H CB -0.418 29.364 29.762 0.034 0.000 1.398 360 H HN 0.005 nan 8.280 nan 0.000 0.510 361 L N 1.059 122.326 121.223 0.073 0.000 2.013 361 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 361 L C 2.350 179.177 176.870 -0.071 0.000 1.073 361 L CA 1.663 56.503 54.840 -0.000 0.000 0.753 361 L CB -0.645 41.445 42.059 0.052 0.000 0.890 361 L HN 0.257 nan 8.230 nan 0.000 0.432 362 R N -1.077 119.408 120.500 -0.025 0.000 2.097 362 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 362 R C 2.250 178.542 176.300 -0.013 0.000 1.135 362 R CA 1.917 58.026 56.100 0.015 0.000 0.934 362 R CB -0.891 29.423 30.300 0.024 0.000 0.846 362 R HN 0.393 nan 8.270 nan 0.000 0.431 363 S N 0.573 116.229 115.700 -0.074 0.000 2.387 363 S HA -0.190 4.280 4.470 -0.000 0.000 0.230 363 S C 2.050 176.578 174.600 -0.119 0.000 1.035 363 S CA 1.356 59.504 58.200 -0.086 0.000 1.014 363 S CB -0.239 62.886 63.200 -0.126 0.000 0.836 363 S HN 0.521 nan 8.310 nan 0.000 0.466 364 A N 2.199 124.891 122.820 -0.213 0.000 1.930 364 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 364 A C 2.194 179.721 177.584 -0.095 0.000 1.175 364 A CA 1.753 53.683 52.037 -0.178 0.000 0.627 364 A CB -0.739 18.126 19.000 -0.225 0.000 0.815 364 A HN 0.702 nan 8.150 nan 0.000 0.443 365 M N -1.292 118.257 119.600 -0.085 0.000 2.064 365 M HA -0.058 4.422 4.480 -0.000 0.000 0.260 365 M C 1.845 178.147 176.300 0.004 0.000 1.073 365 M CA 2.242 57.508 55.300 -0.056 0.000 1.124 365 M CB -0.969 31.589 32.600 -0.070 0.000 1.326 365 M HN -0.013 nan 8.290 nan 0.000 0.410 366 V N 1.966 121.896 119.914 0.026 0.000 2.277 366 V HA -0.344 3.776 4.120 -0.000 0.000 0.253 366 V C 3.111 179.214 176.094 0.015 0.000 1.067 366 V CA 2.445 64.769 62.300 0.039 0.000 1.047 366 V CB -1.496 30.365 31.823 0.063 0.000 0.649 366 V HN 0.733 nan 8.190 nan 0.000 0.447 367 A N -1.019 121.798 122.820 -0.005 0.000 1.940 367 A HA -0.312 4.007 4.320 -0.000 0.000 0.219 367 A C 2.092 179.674 177.584 -0.003 0.000 1.176 367 A CA 2.018 54.049 52.037 -0.010 0.000 0.631 367 A CB -0.503 18.481 19.000 -0.027 0.000 0.814 367 A HN 0.697 nan 8.150 nan 0.000 0.446 368 Q N -0.747 119.052 119.800 -0.001 0.000 2.364 368 Q HA 0.023 4.363 4.340 -0.000 0.000 0.209 368 Q C 0.309 176.309 176.000 0.000 0.000 0.977 368 Q CA 0.550 56.357 55.803 0.006 0.000 0.885 368 Q CB -0.209 28.540 28.738 0.018 0.000 0.941 368 Q HN 0.629 nan 8.270 nan 0.000 0.464 369 L N 1.129 122.351 121.223 -0.001 0.000 3.084 369 L HA 0.253 4.593 4.340 -0.000 0.000 0.238 369 L C -0.479 176.385 176.870 -0.009 0.000 1.327 369 L CA -0.366 54.466 54.840 -0.014 0.000 1.094 369 L CB 0.251 42.301 42.059 -0.015 0.000 1.477 369 L HN -0.082 nan 8.230 nan 0.000 0.514 370 D N 1.395 121.793 120.400 -0.005 0.000 2.505 370 D HA 0.551 5.191 4.640 -0.000 0.000 0.242 370 D C 0.414 176.715 176.300 0.001 0.000 1.136 370 D CA 0.380 54.380 54.000 -0.001 0.000 0.954 370 D CB 0.642 41.444 40.800 0.003 0.000 1.002 370 D HN 0.428 nan 8.370 nan 0.000 0.512 371 G N 0.838 109.636 108.800 -0.004 0.000 2.315 371 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.296 371 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.296 371 G C 0.770 175.666 174.900 -0.007 0.000 1.289 371 G CA 0.015 45.115 45.100 -0.001 0.000 0.996 371 G HN 0.255 nan 8.290 nan 0.000 0.487 372 T N -2.895 111.659 114.554 0.001 0.000 2.925 372 T HA 0.108 4.458 4.350 -0.000 0.000 0.245 372 T C 2.370 177.069 174.700 -0.001 0.000 1.025 372 T CA 2.430 64.530 62.100 0.000 0.000 1.149 372 T CB -0.841 68.035 68.868 0.013 0.000 0.866 372 T HN 0.813 nan 8.240 nan 0.000 0.437 373 T N 3.665 118.228 114.554 0.015 0.000 2.597 373 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 373 T C -0.299 174.372 174.700 -0.049 0.000 1.053 373 T CA 1.917 64.011 62.100 -0.009 0.000 1.165 373 T CB -1.628 67.256 68.868 0.026 0.000 0.863 373 T HN 0.452 nan 8.240 nan 0.000 0.427 374 P HA 0.039 nan 4.420 nan 0.000 0.225 374 P C 1.380 178.632 177.300 -0.079 0.000 1.148 374 P CA 0.677 63.755 63.100 -0.036 0.000 0.779 374 P CB -0.143 31.551 31.700 -0.010 0.000 0.780 375 V N -0.254 119.606 119.914 -0.090 0.000 2.426 375 V HA -0.131 3.989 4.120 -0.000 0.000 0.242 375 V C 2.895 178.858 176.094 -0.219 0.000 1.036 375 V CA 1.529 63.751 62.300 -0.129 0.000 1.044 375 V CB -1.315 30.454 31.823 -0.090 0.000 0.688 375 V HN 0.151 nan 8.190 nan 0.000 0.462 376 C N 0.237 119.411 119.300 -0.210 0.000 2.413 376 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 376 C C 2.809 177.240 174.990 -0.932 0.000 1.265 376 C CA 1.474 60.260 59.018 -0.387 0.000 1.752 376 C CB -0.667 27.034 27.740 -0.064 0.000 1.998 376 C HN 0.713 nan 8.230 nan 0.000 0.489 377 E N 1.191 121.038 120.200 -0.588 0.000 2.023 377 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 377 E C 2.019 178.294 176.600 -0.541 0.000 1.003 377 E CA 2.521 58.603 56.400 -0.530 0.000 0.809 377 E CB -0.730 28.935 29.700 -0.058 0.000 0.755 377 E HN 0.513 nan 8.360 nan 0.000 0.449 378 T N 0.872 115.229 114.554 -0.329 0.000 2.635 378 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 378 T C 1.976 176.462 174.700 -0.358 0.000 1.040 378 T CA 1.882 63.826 62.100 -0.260 0.000 1.156 378 T CB -0.396 68.307 68.868 -0.276 0.000 0.863 378 T HN 0.175 nan 8.240 nan 0.000 0.430 379 I N 0.958 121.269 120.570 -0.433 0.000 2.179 379 I HA -0.117 4.053 4.170 -0.000 0.000 0.242 379 I C 2.951 178.851 176.117 -0.362 0.000 1.088 379 I CA 1.350 62.445 61.300 -0.342 0.000 1.357 379 I CB -0.891 36.939 38.000 -0.283 0.000 1.051 379 I HN 0.330 nan 8.210 nan 0.000 0.409 380 G N 0.090 108.433 108.800 -0.760 0.000 2.503 380 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.221 380 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.221 380 G C 1.709 176.383 174.900 -0.376 0.000 1.131 380 G CA 1.293 45.902 45.100 -0.817 0.000 0.756 380 G HN 0.379 nan 8.290 nan 0.000 0.572 381 S N -0.588 114.888 115.700 -0.374 0.000 2.311 381 S HA 0.021 4.491 4.470 -0.000 0.000 0.209 381 S C 1.823 176.373 174.600 -0.084 0.000 1.029 381 S CA 0.587 58.693 58.200 -0.156 0.000 0.968 381 S CB -0.712 62.422 63.200 -0.111 0.000 0.946 381 S HN 0.534 nan 8.310 nan 0.000 0.450 382 H N 1.350 120.333 119.070 -0.146 0.000 2.277 382 H HA -0.216 4.340 4.556 -0.000 0.000 0.281 382 H C 2.083 177.402 175.328 -0.013 0.000 1.125 382 H CA 2.052 58.106 56.048 0.011 0.000 1.165 382 H CB -0.568 29.199 29.762 0.008 0.000 1.364 382 H HN 0.208 nan 8.280 nan 0.000 0.489 383 L N -0.305 120.974 121.223 0.094 0.000 1.943 383 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 383 L C 2.784 179.666 176.870 0.021 0.000 1.074 383 L CA 0.909 55.779 54.840 0.050 0.000 0.759 383 L CB -0.642 41.438 42.059 0.036 0.000 0.888 383 L HN 0.182 nan 8.230 nan 0.000 0.433 384 L N 0.282 121.511 121.223 0.011 0.000 2.054 384 L HA -0.306 4.034 4.340 -0.000 0.000 0.220 384 L C 2.305 179.157 176.870 -0.030 0.000 1.081 384 L CA 2.025 56.877 54.840 0.020 0.000 0.780 384 L CB -0.805 41.288 42.059 0.056 0.000 0.893 384 L HN 0.367 nan 8.230 nan 0.000 0.438 385 N N -2.247 116.343 118.700 -0.182 0.000 2.240 385 N HA -0.102 4.638 4.740 -0.000 0.000 0.187 385 N C 1.859 177.202 175.510 -0.278 0.000 1.042 385 N CA 1.438 54.259 53.050 -0.382 0.000 0.861 385 N CB -0.412 37.382 38.487 -1.154 0.000 1.026 385 N HN 0.339 nan 8.380 nan 0.000 0.441 386 Y N 0.539 120.726 120.300 -0.188 0.000 2.457 386 Y HA 0.120 4.669 4.550 -0.000 0.000 0.292 386 Y C 2.103 177.969 175.900 -0.057 0.000 1.125 386 Y CA 0.802 58.833 58.100 -0.114 0.000 1.254 386 Y CB -0.273 38.053 38.460 -0.223 0.000 1.012 386 Y HN 0.294 nan 8.280 nan 0.000 0.555 387 G N -0.220 108.638 108.800 0.097 0.000 2.850 387 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.207 387 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.207 387 G C 1.017 175.945 174.900 0.046 0.000 1.302 387 G CA 0.143 45.283 45.100 0.066 0.000 0.832 387 G HN 0.415 nan 8.290 nan 0.000 0.543 388 R N 0.145 120.662 120.500 0.029 0.000 2.544 388 R HA 0.867 5.207 4.340 -0.000 0.000 0.205 388 R C 0.301 176.611 176.300 0.018 0.000 1.324 388 R CA -0.172 55.926 56.100 -0.003 0.000 1.008 388 R CB 0.309 30.579 30.300 -0.048 0.000 2.138 388 R HN 0.513 nan 8.270 nan 0.000 0.514 389 R N 0.436 120.932 120.500 -0.007 0.000 2.533 389 R HA 0.397 4.736 4.340 -0.000 0.000 0.288 389 R C -1.687 174.618 176.300 0.008 0.000 1.039 389 R CA -0.437 55.722 56.100 0.098 0.000 0.909 389 R CB 0.992 31.303 30.300 0.018 0.000 1.195 389 R HN 0.697 nan 8.270 nan 0.000 0.438 390 I N 3.868 124.495 120.570 0.095 0.000 2.331 390 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 390 I C 0.356 176.338 176.117 -0.225 0.000 0.998 390 I CA -0.691 60.379 61.300 -0.383 0.000 1.267 390 I CB 1.727 38.970 38.000 -1.261 0.000 1.386 390 I HN 0.811 nan 8.210 nan 0.000 0.476 391 S N 6.290 121.855 115.700 -0.224 0.000 2.601 391 S HA 0.330 4.800 4.470 -0.000 0.000 0.271 391 S C 1.183 175.765 174.600 -0.030 0.000 1.305 391 S CA -0.886 57.250 58.200 -0.106 0.000 1.022 391 S CB 1.459 64.603 63.200 -0.093 0.000 0.940 391 S HN 0.530 nan 8.310 nan 0.000 0.525 392 L N 0.930 122.187 121.223 0.058 0.000 2.129 392 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 392 L C 2.735 179.661 176.870 0.094 0.000 1.087 392 L CA 2.260 57.186 54.840 0.144 0.000 0.757 392 L CB -1.359 40.739 42.059 0.064 0.000 0.896 392 L HN 0.994 nan 8.230 nan 0.000 0.434 393 E N 0.280 120.481 120.200 0.003 0.000 2.077 393 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 393 E C 2.035 178.649 176.600 0.023 0.000 0.989 393 E CA 1.334 57.727 56.400 -0.011 0.000 0.800 393 E CB 0.091 29.764 29.700 -0.046 0.000 0.746 393 E HN 0.485 nan 8.360 nan 0.000 0.452 394 E N -0.045 120.143 120.200 -0.021 0.000 2.006 394 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 394 E C 1.818 178.465 176.600 0.078 0.000 0.993 394 E CA 1.198 57.567 56.400 -0.051 0.000 0.808 394 E CB -0.341 29.230 29.700 -0.214 0.000 0.764 394 E HN 0.401 nan 8.360 nan 0.000 0.449 395 W N 1.720 123.023 121.300 0.005 0.000 2.284 395 W HA -0.335 4.325 4.660 -0.000 0.000 0.337 395 W C 2.429 178.977 176.519 0.049 0.000 1.322 395 W CA 0.973 58.333 57.345 0.025 0.000 1.245 395 W CB -0.641 28.846 29.460 0.045 0.000 1.141 395 W HN 0.334 nan 8.180 nan 0.000 0.465 396 D N -0.096 120.515 120.400 0.351 0.000 2.204 396 D HA -0.314 4.326 4.640 -0.000 0.000 0.189 396 D C 2.114 178.532 176.300 0.198 0.000 1.006 396 D CA 2.542 56.691 54.000 0.249 0.000 0.855 396 D CB -0.699 40.246 40.800 0.243 0.000 0.946 396 D HN 0.136 nan 8.370 nan 0.000 0.448 397 S N -0.133 115.664 115.700 0.160 0.000 2.374 397 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 397 S C 2.103 176.780 174.600 0.128 0.000 1.037 397 S CA 1.354 59.626 58.200 0.121 0.000 1.024 397 S CB -0.224 63.025 63.200 0.081 0.000 0.861 397 S HN 0.293 nan 8.310 nan 0.000 0.456 398 R N -0.045 120.555 120.500 0.167 0.000 2.200 398 R HA 0.023 4.363 4.340 -0.000 0.000 0.234 398 R C 2.091 178.491 176.300 0.166 0.000 1.127 398 R CA 1.537 57.746 56.100 0.182 0.000 0.989 398 R CB -0.320 30.155 30.300 0.291 0.000 0.869 398 R HN 0.513 nan 8.270 nan 0.000 0.459 399 I N -0.678 119.991 120.570 0.164 0.000 2.429 399 I HA -0.122 4.048 4.170 -0.000 0.000 0.247 399 I C 1.838 178.015 176.117 0.100 0.000 1.099 399 I CA 0.665 62.039 61.300 0.124 0.000 1.422 399 I CB -0.019 38.051 38.000 0.117 0.000 1.112 399 I HN 0.001 nan 8.210 nan 0.000 0.430 400 S N 1.138 116.899 115.700 0.102 0.000 2.440 400 S HA -0.144 4.326 4.470 -0.000 0.000 0.238 400 S C 2.079 176.719 174.600 0.068 0.000 1.010 400 S CA 1.256 59.505 58.200 0.081 0.000 0.972 400 S CB -0.248 63.004 63.200 0.086 0.000 0.774 400 S HN 0.521 nan 8.310 nan 0.000 0.501 401 A N 0.841 123.706 122.820 0.075 0.000 2.066 401 A HA 0.177 4.497 4.320 -0.000 0.000 0.218 401 A C 0.998 178.616 177.584 0.057 0.000 1.157 401 A CA 0.321 52.395 52.037 0.063 0.000 0.670 401 A CB -0.195 18.846 19.000 0.068 0.000 0.804 401 A HN 0.283 nan 8.150 nan 0.000 0.453 402 V N 2.470 122.422 119.914 0.063 0.000 2.686 402 V HA 0.299 4.418 4.120 -0.000 0.000 0.295 402 V C -0.155 175.966 176.094 0.044 0.000 1.055 402 V CA -0.127 62.207 62.300 0.056 0.000 1.050 402 V CB 1.075 32.937 31.823 0.065 0.000 0.984 402 V HN 0.696 nan 8.190 nan 0.000 0.482 403 D N 3.084 123.506 120.400 0.036 0.000 2.579 403 D HA 0.505 5.144 4.640 -0.000 0.000 0.257 403 D C 0.610 176.923 176.300 0.022 0.000 1.176 403 D CA -0.011 54.005 54.000 0.027 0.000 0.914 403 D CB 2.078 42.891 40.800 0.021 0.000 1.431 403 D HN 0.466 nan 8.370 nan 0.000 0.454 404 A N 1.110 123.939 122.820 0.015 0.000 1.859 404 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 404 A C 2.089 179.675 177.584 0.003 0.000 1.242 404 A CA 2.401 54.443 52.037 0.008 0.000 0.661 404 A CB -0.842 18.159 19.000 0.001 0.000 0.842 404 A HN 0.646 nan 8.150 nan 0.000 0.455 405 R N -0.522 119.978 120.500 -0.000 0.000 2.190 405 R HA -0.259 4.081 4.340 -0.000 0.000 0.255 405 R C 2.242 178.541 176.300 -0.003 0.000 1.143 405 R CA 2.588 58.684 56.100 -0.006 0.000 0.965 405 R CB -0.934 29.364 30.300 -0.003 0.000 0.889 405 R HN 0.742 nan 8.270 nan 0.000 0.448 406 M N -0.176 119.429 119.600 0.008 0.000 2.159 406 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 406 M C 2.005 178.314 176.300 0.014 0.000 1.063 406 M CA 1.639 56.948 55.300 0.015 0.000 1.110 406 M CB 0.066 32.683 32.600 0.028 0.000 1.374 406 M HN -0.009 nan 8.290 nan 0.000 0.411 407 V N 0.733 120.655 119.914 0.014 0.000 2.270 407 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 407 V C 2.281 178.368 176.094 -0.011 0.000 1.043 407 V CA 2.125 64.432 62.300 0.012 0.000 1.014 407 V CB -0.914 30.922 31.823 0.021 0.000 0.645 407 V HN 0.502 nan 8.190 nan 0.000 0.447 408 R N 0.178 120.666 120.500 -0.020 0.000 2.133 408 R HA -0.210 4.130 4.340 -0.000 0.000 0.247 408 R C 2.016 178.282 176.300 -0.057 0.000 1.151 408 R CA 1.887 57.961 56.100 -0.043 0.000 0.971 408 R CB -0.511 29.762 30.300 -0.046 0.000 0.866 408 R HN 0.588 nan 8.270 nan 0.000 0.447 409 D N -0.188 120.188 120.400 -0.040 0.000 2.123 409 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 409 D C 1.984 178.262 176.300 -0.036 0.000 0.976 409 D CA 1.070 55.044 54.000 -0.044 0.000 0.831 409 D CB 0.037 40.820 40.800 -0.028 0.000 0.974 409 D HN 0.055 nan 8.370 nan 0.000 0.469 410 V N 0.806 120.718 119.914 -0.003 0.000 2.407 410 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 410 V C 2.715 178.829 176.094 0.034 0.000 1.041 410 V CA 0.998 63.332 62.300 0.056 0.000 1.040 410 V CB -0.489 31.380 31.823 0.076 0.000 0.671 410 V HN 0.249 nan 8.190 nan 0.000 0.455 411 C N -0.245 119.014 119.300 -0.068 0.000 2.432 411 C HA -0.126 4.334 4.460 -0.000 0.000 0.277 411 C C 3.169 178.062 174.990 -0.161 0.000 1.249 411 C CA 1.289 60.194 59.018 -0.188 0.000 1.725 411 C CB -1.043 26.593 27.740 -0.173 0.000 2.028 411 C HN 0.574 nan 8.230 nan 0.000 0.477 412 S N 0.486 116.123 115.700 -0.105 0.000 2.365 412 S HA -0.267 4.202 4.470 -0.000 0.000 0.225 412 S C 1.934 176.484 174.600 -0.083 0.000 1.039 412 S CA 1.886 60.035 58.200 -0.084 0.000 1.033 412 S CB -0.399 62.725 63.200 -0.128 0.000 0.887 412 S HN 0.697 nan 8.310 nan 0.000 0.447 413 K N -0.160 120.164 120.400 -0.128 0.000 2.044 413 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 413 K C 1.487 177.867 176.600 -0.366 0.000 1.049 413 K CA 1.764 57.898 56.287 -0.255 0.000 0.927 413 K CB -0.220 32.079 32.500 -0.335 0.000 0.713 413 K HN 0.453 nan 8.250 nan 0.000 0.443 414 Y N -0.503 119.640 120.300 -0.262 0.000 2.478 414 Y HA 0.188 4.738 4.550 -0.000 0.000 0.261 414 Y C 1.636 177.280 175.900 -0.425 0.000 1.127 414 Y CA -0.015 57.878 58.100 -0.346 0.000 1.288 414 Y CB 0.370 38.552 38.460 -0.463 0.000 1.084 414 Y HN 0.020 nan 8.280 nan 0.000 0.530 415 I N -2.535 117.864 120.570 -0.284 0.000 3.196 415 I HA -0.056 4.113 4.170 -0.000 0.000 0.248 415 I C 0.285 176.320 176.117 -0.138 0.000 1.105 415 I CA -0.223 60.846 61.300 -0.384 0.000 1.482 415 I CB -0.201 37.443 38.000 -0.592 0.000 1.400 415 I HN -0.137 nan 8.210 nan 0.000 0.464 416 Y N 3.835 124.039 120.300 -0.161 0.000 2.895 416 Y HA -0.203 4.347 4.550 -0.000 0.000 0.334 416 Y C 0.642 176.535 175.900 -0.012 0.000 1.261 416 Y CA 0.406 58.479 58.100 -0.044 0.000 1.560 416 Y CB -0.256 38.187 38.460 -0.030 0.000 1.253 416 Y HN 0.208 nan 8.280 nan 0.000 0.582 417 D N 3.515 123.672 120.400 -0.405 0.000 2.894 417 D HA -0.224 4.416 4.640 -0.000 0.000 0.216 417 D C -1.080 175.172 176.300 -0.080 0.000 1.245 417 D CA 0.863 54.717 54.000 -0.244 0.000 0.728 417 D CB -0.415 40.181 40.800 -0.338 0.000 0.924 417 D HN 0.347 nan 8.370 nan 0.000 0.395 418 K N 0.508 120.892 120.400 -0.028 0.000 2.426 418 K HA 0.408 4.728 4.320 -0.000 0.000 0.251 418 K C -0.437 176.215 176.600 0.087 0.000 0.941 418 K CA -0.619 55.680 56.287 0.019 0.000 0.808 418 K CB 1.796 34.289 32.500 -0.012 0.000 1.265 418 K HN 0.151 nan 8.250 nan 0.000 0.432 419 C N 4.297 123.684 119.300 0.145 0.000 2.566 419 C HA 0.357 4.817 4.460 -0.000 0.000 0.393 419 C C -1.521 173.652 174.990 0.305 0.000 1.309 419 C CA -0.864 58.294 59.018 0.234 0.000 1.801 419 C CB -0.219 27.658 27.740 0.227 0.000 2.493 419 C HN 0.500 nan 8.230 nan 0.000 0.575 420 P HA 0.573 nan 4.420 nan 0.000 0.286 420 P C -1.234 176.244 177.300 0.297 0.000 1.292 420 P CA -0.386 62.901 63.100 0.312 0.000 0.842 420 P CB 1.487 33.319 31.700 0.220 0.000 1.207 421 A N 0.645 123.596 122.820 0.219 0.000 2.312 421 A HA 0.658 4.978 4.320 -0.000 0.000 0.326 421 A C -1.038 176.581 177.584 0.060 0.000 1.172 421 A CA -0.549 51.522 52.037 0.057 0.000 0.821 421 A CB 0.181 19.134 19.000 -0.079 0.000 1.166 421 A HN 0.514 nan 8.150 nan 0.000 0.493 422 L N 1.756 123.010 121.223 0.050 0.000 2.410 422 L HA 0.771 5.111 4.340 -0.000 0.000 0.270 422 L C -0.216 176.653 176.870 -0.002 0.000 0.983 422 L CA 0.027 54.883 54.840 0.025 0.000 0.822 422 L CB 1.957 44.071 42.059 0.092 0.000 1.285 422 L HN 0.883 nan 8.230 nan 0.000 0.409 423 A N 4.138 126.947 122.820 -0.018 0.000 2.332 423 A HA 0.925 5.245 4.320 -0.000 0.000 0.300 423 A C -0.923 176.677 177.584 0.026 0.000 1.153 423 A CA -0.037 52.009 52.037 0.015 0.000 0.764 423 A CB 1.119 20.136 19.000 0.029 0.000 1.174 423 A HN 0.935 nan 8.150 nan 0.000 0.467 424 A N 1.998 124.846 122.820 0.045 0.000 2.342 424 A HA 0.791 5.111 4.320 -0.000 0.000 0.323 424 A C -0.912 176.732 177.584 0.101 0.000 1.125 424 A CA -0.525 51.546 52.037 0.057 0.000 0.785 424 A CB 1.327 20.354 19.000 0.047 0.000 1.221 424 A HN 1.323 nan 8.150 nan 0.000 0.463 425 V N 1.702 121.694 119.914 0.130 0.000 2.711 425 V HA 0.812 4.932 4.120 -0.000 0.000 0.304 425 V C 0.552 176.733 176.094 0.144 0.000 1.097 425 V CA 0.469 62.859 62.300 0.149 0.000 0.906 425 V CB 0.909 32.829 31.823 0.162 0.000 1.015 425 V HN 2.335 nan 8.190 nan 0.000 0.427 426 G N 5.964 114.835 108.800 0.118 0.000 2.378 426 G HA2 -0.016 3.943 3.960 -0.000 0.000 0.198 426 G HA3 -0.016 3.943 3.960 -0.000 0.000 0.198 426 G C -2.831 172.125 174.900 0.094 0.000 1.223 426 G CA -0.165 45.002 45.100 0.113 0.000 1.088 426 G HN 0.597 nan 8.290 nan 0.000 0.530 427 P HA 0.248 nan 4.420 nan 0.000 0.225 427 P C 1.140 178.490 177.300 0.083 0.000 1.768 427 P CA 0.017 63.164 63.100 0.079 0.000 0.943 427 P CB -1.084 30.663 31.700 0.078 0.000 1.936 428 I N -2.837 117.782 120.570 0.082 0.000 3.688 428 I HA 0.148 4.318 4.170 -0.000 0.000 0.307 428 I C 1.304 177.462 176.117 0.069 0.000 1.287 428 I CA -0.044 61.307 61.300 0.084 0.000 1.192 428 I CB -0.775 37.275 38.000 0.082 0.000 1.043 428 I HN 0.009 nan 8.210 nan 0.000 0.442 429 E N 1.593 121.828 120.200 0.058 0.000 2.455 429 E HA -0.241 4.109 4.350 -0.000 0.000 0.202 429 E C 1.879 178.506 176.600 0.046 0.000 1.045 429 E CA 0.770 57.198 56.400 0.046 0.000 0.872 429 E CB 0.131 29.853 29.700 0.037 0.000 0.792 429 E HN 0.746 nan 8.360 nan 0.000 0.542 430 Q N -0.467 119.367 119.800 0.056 0.000 2.317 430 Q HA 0.009 4.349 4.340 -0.000 0.000 0.220 430 Q C 1.842 177.881 176.000 0.064 0.000 0.873 430 Q CA -0.173 55.661 55.803 0.051 0.000 0.936 430 Q CB 0.286 29.051 28.738 0.046 0.000 1.105 430 Q HN 0.266 nan 8.270 nan 0.000 0.520 431 L N 1.057 122.330 121.223 0.084 0.000 1.994 431 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 431 L C 0.378 177.294 176.870 0.077 0.000 1.071 431 L CA 1.378 56.278 54.840 0.101 0.000 0.745 431 L CB -0.639 41.487 42.059 0.113 0.000 0.892 431 L HN 0.253 nan 8.230 nan 0.000 0.431 432 L N 0.722 121.985 121.223 0.066 0.000 4.626 432 L HA -0.314 4.026 4.340 -0.000 0.000 0.579 432 L C 0.096 177.002 176.870 0.060 0.000 1.101 432 L CA 1.211 56.086 54.840 0.058 0.000 0.492 432 L CB -0.614 41.472 42.059 0.045 0.000 0.303 432 L HN 0.684 nan 8.230 nan 0.000 1.159 433 D N 0.959 121.401 120.400 0.070 0.000 5.167 433 D HA -0.256 4.384 4.640 -0.000 0.000 0.237 433 D C 0.161 176.526 176.300 0.108 0.000 1.278 433 D CA 1.098 55.149 54.000 0.085 0.000 1.266 433 D CB -0.308 40.529 40.800 0.061 0.000 0.704 433 D HN 0.508 nan 8.370 nan 0.000 0.350 434 Y N 5.048 125.358 120.300 0.016 0.000 2.097 434 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 434 Y C 2.136 178.052 175.900 0.027 0.000 1.152 434 Y CA 2.399 60.509 58.100 0.017 0.000 1.136 434 Y CB -0.233 38.229 38.460 0.003 0.000 0.975 434 Y HN 0.530 nan 8.280 nan 0.000 0.498 435 N N 0.242 119.065 118.700 0.206 0.000 2.073 435 N HA -0.282 4.458 4.740 -0.000 0.000 0.199 435 N C 1.877 177.396 175.510 0.015 0.000 1.023 435 N CA 1.962 55.082 53.050 0.116 0.000 0.880 435 N CB -0.375 38.175 38.487 0.105 0.000 1.052 435 N HN 0.350 nan 8.380 nan 0.000 0.449 436 R N 1.031 121.535 120.500 0.008 0.000 2.070 436 R HA 0.021 4.361 4.340 -0.000 0.000 0.232 436 R C 2.488 178.746 176.300 -0.071 0.000 1.138 436 R CA 0.658 56.750 56.100 -0.013 0.000 0.936 436 R CB -1.130 29.177 30.300 0.013 0.000 0.839 436 R HN 0.386 nan 8.270 nan 0.000 0.429 437 I N 0.707 121.213 120.570 -0.106 0.000 2.236 437 I HA -0.342 3.827 4.170 -0.000 0.000 0.249 437 I C 2.637 178.606 176.117 -0.246 0.000 1.102 437 I CA 1.462 62.661 61.300 -0.168 0.000 1.365 437 I CB -0.363 37.503 38.000 -0.223 0.000 1.051 437 I HN 0.080 nan 8.210 nan 0.000 0.420 438 R N 1.450 121.745 120.500 -0.341 0.000 2.070 438 R HA -0.122 4.218 4.340 -0.000 0.000 0.233 438 R C 2.316 178.570 176.300 -0.077 0.000 1.137 438 R CA 2.196 58.148 56.100 -0.246 0.000 0.945 438 R CB -0.779 29.439 30.300 -0.137 0.000 0.845 438 R HN 0.196 nan 8.270 nan 0.000 0.430 439 S N -0.407 115.245 115.700 -0.080 0.000 2.419 439 S HA -0.072 4.397 4.470 -0.000 0.000 0.235 439 S C 1.660 175.911 174.600 -0.582 0.000 1.019 439 S CA 1.127 59.160 58.200 -0.278 0.000 0.982 439 S CB -0.468 62.637 63.200 -0.158 0.000 0.789 439 S HN 0.670 nan 8.310 nan 0.000 0.490 440 G N 0.563 109.194 108.800 -0.282 0.000 2.882 440 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.206 440 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.206 440 G C 0.818 175.619 174.900 -0.165 0.000 1.155 440 G CA 0.123 45.085 45.100 -0.229 0.000 0.800 440 G HN 0.338 nan 8.290 nan 0.000 0.524 441 M N 0.087 119.574 119.600 -0.189 0.000 2.453 441 M HA 0.304 4.784 4.480 -0.000 0.000 0.239 441 M C -0.480 175.752 176.300 -0.114 0.000 1.151 441 M CA -0.271 55.005 55.300 -0.039 0.000 0.989 441 M CB -0.910 31.713 32.600 0.039 0.000 1.548 441 M HN 0.461 nan 8.290 nan 0.000 0.479 442 Y N -4.235 115.962 120.300 -0.173 0.000 2.565 442 Y HA 0.490 5.040 4.550 -0.000 0.000 0.330 442 Y C -0.946 175.113 175.900 0.266 0.000 1.150 442 Y CA -2.058 55.903 58.100 -0.232 0.000 1.055 442 Y CB 0.279 38.370 38.460 -0.616 0.000 1.337 442 Y HN 0.255 nan 8.280 nan 0.000 0.457 443 W N 3.029 124.536 121.300 0.345 0.000 3.079 443 W HA 0.139 4.799 4.660 -0.000 0.000 0.460 443 W C -1.440 175.121 176.519 0.070 0.000 1.854 443 W CA 0.803 58.272 57.345 0.206 0.000 0.459 443 W CB -1.162 28.390 29.460 0.155 0.000 2.859 443 W HN 1.524 nan 8.180 nan 0.000 0.416 444 I N 0.000 120.391 120.570 -0.298 0.000 2.984 444 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 444 I CA 0.000 61.104 61.300 -0.326 0.000 1.566 444 I CB 0.000 37.910 38.000 -0.151 0.000 1.214 444 I HN 0.000 nan 8.210 nan 0.000 0.494