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 3h1l_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 0.018 0.000 0.831 3 T N -1.407 113.174 114.554 0.046 0.000 2.860 3 T HA -0.032 4.318 4.350 -0.000 0.000 0.295 3 T C 1.029 175.793 174.700 0.107 0.000 1.041 3 T CA 1.060 63.207 62.100 0.079 0.000 1.132 3 T CB 0.116 69.028 68.868 0.073 0.000 1.072 3 T HN 1.297 nan 8.240 nan 0.000 0.504 4 Y N 4.134 124.441 120.300 0.011 0.000 1.938 4 Y HA -0.305 4.245 4.550 -0.000 0.000 0.253 4 Y C 2.668 178.576 175.900 0.013 0.000 1.163 4 Y CA 2.946 61.054 58.100 0.013 0.000 1.086 4 Y CB -1.412 37.057 38.460 0.016 0.000 0.928 4 Y HN 0.992 nan 8.280 nan 0.000 0.493 5 A N 0.114 122.914 122.820 -0.032 0.000 1.941 5 A HA -0.475 3.844 4.320 -0.000 0.000 0.233 5 A C 2.034 179.515 177.584 -0.172 0.000 1.649 5 A CA 3.193 55.145 52.037 -0.141 0.000 0.726 5 A CB -1.342 17.665 19.000 0.011 0.000 0.843 5 A HN 0.821 nan 8.150 nan 0.000 0.511 6 Q N -1.790 117.955 119.800 -0.091 0.000 2.008 6 Q HA -0.081 4.259 4.340 -0.000 0.000 0.196 6 Q C 2.337 178.282 176.000 -0.093 0.000 0.973 6 Q CA 1.867 57.625 55.803 -0.074 0.000 0.826 6 Q CB -0.563 28.156 28.738 -0.032 0.000 0.894 6 Q HN 0.922 nan 8.270 nan 0.000 0.439 7 T N -0.028 114.479 114.554 -0.079 0.000 2.848 7 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 7 T C 1.737 176.373 174.700 -0.107 0.000 1.081 7 T CA 0.980 63.041 62.100 -0.066 0.000 1.125 7 T CB -0.300 68.554 68.868 -0.023 0.000 0.848 7 T HN 0.135 nan 8.240 nan 0.000 0.503 8 L N 0.945 122.050 121.223 -0.197 0.000 2.072 8 L HA -0.052 4.288 4.340 -0.000 0.000 0.205 8 L C 3.101 179.893 176.870 -0.129 0.000 1.079 8 L CA 1.627 56.341 54.840 -0.210 0.000 0.752 8 L CB -0.482 41.362 42.059 -0.359 0.000 0.906 8 L HN 0.519 nan 8.230 nan 0.000 0.436 9 Q N -1.360 118.372 119.800 -0.114 0.000 2.451 9 Q HA -0.066 4.274 4.340 -0.000 0.000 0.206 9 Q C 1.313 177.276 176.000 -0.062 0.000 0.947 9 Q CA 0.738 56.493 55.803 -0.080 0.000 0.937 9 Q CB -0.187 28.509 28.738 -0.070 0.000 1.025 9 Q HN 0.366 nan 8.270 nan 0.000 0.511 10 N N 1.393 120.058 118.700 -0.058 0.000 2.250 10 N HA 0.096 4.836 4.740 -0.000 0.000 0.181 10 N C 0.127 175.613 175.510 -0.041 0.000 1.017 10 N CA 0.225 53.249 53.050 -0.043 0.000 0.866 10 N CB 0.033 38.499 38.487 -0.035 0.000 0.985 10 N HN 0.211 nan 8.380 nan 0.000 0.429 11 I N 3.205 123.748 120.570 -0.045 0.000 3.089 11 I HA -0.095 4.075 4.170 -0.000 0.000 0.321 11 I C -1.829 174.261 176.117 -0.045 0.000 1.222 11 I CA -0.849 60.427 61.300 -0.041 0.000 1.452 11 I CB -0.252 37.721 38.000 -0.045 0.000 1.321 11 I HN 0.087 nan 8.210 nan 0.000 0.539 12 P HA -0.031 nan 4.420 nan 0.000 0.263 12 P C -0.106 177.160 177.300 -0.057 0.000 1.195 12 P CA 0.094 63.168 63.100 -0.043 0.000 0.762 12 P CB 0.564 32.244 31.700 -0.034 0.000 0.799 13 E N 2.291 122.453 120.200 -0.063 0.000 2.438 13 E HA 0.035 4.385 4.350 -0.000 0.000 0.261 13 E C -0.479 176.063 176.600 -0.096 0.000 1.103 13 E CA 0.127 56.481 56.400 -0.078 0.000 0.959 13 E CB 0.420 30.075 29.700 -0.076 0.000 0.958 13 E HN 0.341 nan 8.360 nan 0.000 0.447 14 T N 4.347 118.836 114.554 -0.107 0.000 2.744 14 T HA 0.229 4.579 4.350 -0.000 0.000 0.291 14 T C -0.313 174.287 174.700 -0.167 0.000 0.957 14 T CA -0.764 61.259 62.100 -0.128 0.000 1.002 14 T CB 0.369 69.169 68.868 -0.114 0.000 0.919 14 T HN 0.344 nan 8.240 nan 0.000 0.468 15 N N 2.423 120.957 118.700 -0.276 0.000 2.518 15 N HA 0.451 5.191 4.740 -0.000 0.000 0.283 15 N C -0.762 174.544 175.510 -0.339 0.000 1.119 15 N CA -0.339 52.458 53.050 -0.421 0.000 0.983 15 N CB 1.746 39.685 38.487 -0.912 0.000 1.139 15 N HN 0.263 nan 8.380 nan 0.000 0.465 16 V N 0.751 120.573 119.914 -0.154 0.000 2.709 16 V HA 0.601 4.721 4.120 -0.000 0.000 0.308 16 V C -0.022 176.123 176.094 0.086 0.000 1.062 16 V CA -0.726 61.571 62.300 -0.004 0.000 0.901 16 V CB 1.849 33.666 31.823 -0.009 0.000 1.003 16 V HN 0.903 nan 8.190 nan 0.000 0.425 17 T N -0.023 114.623 114.554 0.154 0.000 2.923 17 T HA 0.731 5.081 4.350 -0.000 0.000 0.311 17 T C -0.617 174.136 174.700 0.089 0.000 1.183 17 T CA -0.677 61.503 62.100 0.134 0.000 1.020 17 T CB 2.082 71.058 68.868 0.182 0.000 1.165 17 T HN 0.574 nan 8.240 nan 0.000 0.482 18 T N 2.586 117.176 114.554 0.059 0.000 2.908 18 T HA 0.706 5.056 4.350 -0.000 0.000 0.290 18 T C 0.176 174.897 174.700 0.035 0.000 1.034 18 T CA -0.982 61.144 62.100 0.043 0.000 1.010 18 T CB 1.193 70.080 68.868 0.031 0.000 1.068 18 T HN 0.631 nan 8.240 nan 0.000 0.481 19 L N 0.673 121.914 121.223 0.031 0.000 2.635 19 L HA 0.466 4.806 4.340 -0.000 0.000 0.250 19 L C 0.889 177.767 176.870 0.014 0.000 1.117 19 L CA -0.890 53.966 54.840 0.027 0.000 0.834 19 L CB 0.439 42.522 42.059 0.040 0.000 1.544 19 L HN 0.577 nan 8.230 nan 0.000 0.511 20 D N -0.233 120.171 120.400 0.006 0.000 2.249 20 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 20 D C 1.595 177.889 176.300 -0.010 0.000 0.962 20 D CA 0.713 54.709 54.000 -0.007 0.000 0.860 20 D CB -0.095 40.692 40.800 -0.022 0.000 0.955 20 D HN 0.495 nan 8.370 nan 0.000 0.505 21 N N 0.230 118.929 118.700 -0.002 0.000 2.409 21 N HA -0.061 4.679 4.740 -0.000 0.000 0.179 21 N C 1.559 177.069 175.510 -0.001 0.000 1.032 21 N CA 1.401 54.451 53.050 -0.002 0.000 0.898 21 N CB 0.368 38.862 38.487 0.013 0.000 0.971 21 N HN 0.276 nan 8.380 nan 0.000 0.441 22 G N 0.308 109.108 108.800 0.000 0.000 2.391 22 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.204 22 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.204 22 G C -0.138 174.755 174.900 -0.012 0.000 1.012 22 G CA -0.004 45.095 45.100 -0.002 0.000 0.651 22 G HN 0.389 nan 8.290 nan 0.000 0.494 23 L N 1.929 123.132 121.223 -0.032 0.000 2.554 23 L HA 0.486 4.826 4.340 -0.000 0.000 0.293 23 L C 0.661 177.518 176.870 -0.021 0.000 1.252 23 L CA 0.717 55.515 54.840 -0.069 0.000 0.862 23 L CB 0.320 42.298 42.059 -0.135 0.000 1.113 23 L HN 0.377 nan 8.230 nan 0.000 0.510 24 R N 3.322 123.813 120.500 -0.016 0.000 2.494 24 R HA 0.648 4.988 4.340 -0.000 0.000 0.305 24 R C -1.393 174.938 176.300 0.052 0.000 0.959 24 R CA -0.869 55.246 56.100 0.025 0.000 0.864 24 R CB 1.914 32.229 30.300 0.024 0.000 1.159 24 R HN 0.454 nan 8.270 nan 0.000 0.446 25 V N 1.924 121.893 119.914 0.093 0.000 2.513 25 V HA 0.879 4.999 4.120 -0.000 0.000 0.299 25 V C -0.296 175.910 176.094 0.185 0.000 1.035 25 V CA -0.587 61.797 62.300 0.141 0.000 0.889 25 V CB 1.645 33.555 31.823 0.144 0.000 0.988 25 V HN 0.966 nan 8.190 nan 0.000 0.440 26 A N 3.403 126.325 122.820 0.169 0.000 2.612 26 A HA 0.993 5.313 4.320 -0.000 0.000 0.293 26 A C -0.578 177.063 177.584 0.095 0.000 1.075 26 A CA 0.008 52.112 52.037 0.112 0.000 0.680 26 A CB 2.150 21.166 19.000 0.026 0.000 1.279 26 A HN 1.536 nan 8.150 nan 0.000 0.411 27 S N -0.115 115.598 115.700 0.021 0.000 2.615 27 S HA 0.675 5.145 4.470 -0.000 0.000 0.268 27 S C -1.289 173.287 174.600 -0.040 0.000 1.146 27 S CA -0.390 57.824 58.200 0.023 0.000 0.818 27 S CB 1.498 64.762 63.200 0.107 0.000 1.111 27 S HN 1.276 nan 8.310 nan 0.000 0.465 28 E N 0.334 120.519 120.200 -0.025 0.000 2.216 28 E HA 0.388 4.738 4.350 -0.000 0.000 0.260 28 E C -1.102 175.491 176.600 -0.012 0.000 0.880 28 E CA -0.333 56.044 56.400 -0.038 0.000 0.765 28 E CB 1.462 31.131 29.700 -0.051 0.000 1.174 28 E HN 0.644 nan 8.360 nan 0.000 0.417 29 E N 2.834 123.028 120.200 -0.009 0.000 2.259 29 E HA 0.264 4.614 4.350 -0.000 0.000 0.281 29 E C -0.937 175.663 176.600 -0.001 0.000 1.027 29 E CA -0.256 56.148 56.400 0.006 0.000 0.838 29 E CB 1.013 30.723 29.700 0.015 0.000 1.066 29 E HN 0.576 nan 8.360 nan 0.000 0.401 30 S N 1.471 117.173 115.700 0.004 0.000 2.709 30 S HA 0.296 4.765 4.470 -0.000 0.000 0.302 30 S C 0.310 174.913 174.600 0.004 0.000 1.127 30 S CA -0.493 57.708 58.200 0.001 0.000 0.905 30 S CB 1.497 64.698 63.200 0.002 0.000 1.151 30 S HN 0.417 nan 8.310 nan 0.000 0.510 31 S N -0.916 114.786 115.700 0.003 0.000 2.660 31 S HA 0.161 4.631 4.470 -0.000 0.000 0.227 31 S C 0.341 174.943 174.600 0.004 0.000 0.948 31 S CA -0.235 57.967 58.200 0.003 0.000 0.948 31 S CB -0.586 62.615 63.200 0.002 0.000 0.779 31 S HN 0.713 nan 8.310 nan 0.000 0.487 32 Q N 3.406 123.209 119.800 0.006 0.000 2.289 32 Q HA 0.219 4.559 4.340 -0.000 0.000 0.273 32 Q C -1.304 174.699 176.000 0.004 0.000 1.029 32 Q CA -1.768 54.039 55.803 0.006 0.000 0.896 32 Q CB 0.909 29.653 28.738 0.010 0.000 1.182 32 Q HN 0.161 nan 8.270 nan 0.000 0.385 33 P HA -0.101 nan 4.420 nan 0.000 0.221 33 P C 0.201 177.497 177.300 -0.005 0.000 1.150 33 P CA 0.869 63.967 63.100 -0.003 0.000 0.800 33 P CB 0.341 32.038 31.700 -0.005 0.000 0.787 34 T N -1.186 113.366 114.554 -0.003 0.000 2.937 34 T HA 0.583 4.933 4.350 -0.000 0.000 0.283 34 T C -0.267 174.438 174.700 0.007 0.000 1.012 34 T CA -0.337 61.760 62.100 -0.005 0.000 0.997 34 T CB 1.028 69.891 68.868 -0.008 0.000 1.136 34 T HN 0.371 nan 8.240 nan 0.000 0.551 35 C N -0.346 118.961 119.300 0.012 0.000 3.253 35 C HA 0.843 5.303 4.460 -0.000 0.000 0.362 35 C C -0.946 174.075 174.990 0.052 0.000 1.487 35 C CA -0.762 58.275 59.018 0.031 0.000 1.179 35 C CB 0.861 28.617 27.740 0.027 0.000 1.660 35 C HN 0.905 nan 8.230 nan 0.000 0.438 36 T N 0.950 115.551 114.554 0.078 0.000 2.952 36 T HA 0.757 5.107 4.350 -0.000 0.000 0.305 36 T C -0.734 174.051 174.700 0.143 0.000 1.064 36 T CA -0.262 61.913 62.100 0.126 0.000 1.008 36 T CB 1.500 70.472 68.868 0.173 0.000 1.078 36 T HN 2.145 nan 8.240 nan 0.000 0.459 37 V N -0.375 119.629 119.914 0.151 0.000 2.888 37 V HA 1.091 5.211 4.120 -0.000 0.000 0.309 37 V C -0.381 175.823 176.094 0.184 0.000 1.114 37 V CA -0.451 61.949 62.300 0.166 0.000 0.940 37 V CB 1.580 33.459 31.823 0.093 0.000 1.021 37 V HN 1.251 nan 8.190 nan 0.000 0.426 38 G N 1.100 110.047 108.800 0.244 0.000 2.646 38 G HA2 0.601 4.561 3.960 -0.000 0.000 0.291 38 G HA3 0.601 4.561 3.960 -0.000 0.000 0.291 38 G C -1.807 173.169 174.900 0.127 0.000 1.445 38 G CA -0.233 44.936 45.100 0.115 0.000 0.814 38 G HN 1.620 nan 8.290 nan 0.000 0.495 39 V N 1.679 121.597 119.914 0.008 0.000 2.347 39 V HA 0.580 4.700 4.120 -0.000 0.000 0.280 39 V C -0.880 175.142 176.094 -0.120 0.000 1.021 39 V CA -0.958 61.364 62.300 0.036 0.000 0.847 39 V CB 0.809 32.642 31.823 0.017 0.000 0.990 39 V HN 0.644 nan 8.190 nan 0.000 0.444 40 W N 8.014 129.307 121.300 -0.011 0.000 2.317 40 W HA 0.456 5.116 4.660 -0.000 0.000 0.327 40 W C -0.261 176.216 176.519 -0.070 0.000 1.036 40 W CA -0.552 56.764 57.345 -0.048 0.000 1.419 40 W CB 1.248 30.691 29.460 -0.029 0.000 1.253 40 W HN 0.490 nan 8.180 nan 0.000 0.392 41 I N 2.794 123.358 120.570 -0.009 0.000 2.371 41 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 41 I C 1.298 177.434 176.117 0.031 0.000 1.028 41 I CA -0.263 61.020 61.300 -0.029 0.000 1.345 41 I CB 0.798 38.712 38.000 -0.143 0.000 1.407 41 I HN 0.366 nan 8.210 nan 0.000 0.501 42 G N 5.606 114.417 108.800 0.019 0.000 2.985 42 G HA2 0.528 4.488 3.960 -0.000 0.000 0.282 42 G HA3 0.528 4.488 3.960 -0.000 0.000 0.282 42 G C -0.048 174.727 174.900 -0.208 0.000 0.791 42 G CA -0.117 44.997 45.100 0.024 0.000 1.934 42 G HN 0.800 nan 8.290 nan 0.000 0.563 43 A N 0.769 123.486 122.820 -0.171 0.000 2.500 43 A HA 0.792 5.111 4.320 -0.000 0.000 0.288 43 A C 0.289 177.897 177.584 0.041 0.000 1.045 43 A CA 0.085 51.832 52.037 -0.484 0.000 0.830 43 A CB 0.919 19.644 19.000 -0.459 0.000 1.337 43 A HN 1.052 nan 8.150 nan 0.000 0.400 44 G N 0.330 109.307 108.800 0.294 0.000 3.392 44 G HA2 0.527 4.486 3.960 -0.000 0.000 0.185 44 G HA3 0.527 4.486 3.960 -0.000 0.000 0.185 44 G C 1.095 176.142 174.900 0.246 0.000 1.206 44 G CA 0.686 45.952 45.100 0.277 0.000 0.776 44 G HN 1.449 nan 8.290 nan 0.000 0.697 45 S N -0.802 114.986 115.700 0.146 0.000 2.483 45 S HA 0.053 4.523 4.470 -0.000 0.000 0.221 45 S C 1.978 176.602 174.600 0.039 0.000 1.030 45 S CA 0.694 58.941 58.200 0.078 0.000 0.925 45 S CB 0.073 63.277 63.200 0.006 0.000 0.795 45 S HN 0.441 nan 8.310 nan 0.000 0.511 46 R N 0.218 120.704 120.500 -0.022 0.000 2.152 46 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 46 R C 1.197 177.399 176.300 -0.164 0.000 1.117 46 R CA 1.262 57.264 56.100 -0.162 0.000 0.981 46 R CB -0.354 29.744 30.300 -0.337 0.000 0.870 46 R HN 0.532 nan 8.270 nan 0.000 0.451 47 Y N 0.736 121.006 120.300 -0.050 0.000 2.544 47 Y HA 0.084 4.634 4.550 -0.000 0.000 0.286 47 Y C 0.295 176.194 175.900 -0.001 0.000 1.141 47 Y CA 0.233 58.296 58.100 -0.063 0.000 1.299 47 Y CB 0.230 38.539 38.460 -0.250 0.000 1.030 47 Y HN 0.105 nan 8.280 nan 0.000 0.543 48 E N 0.902 121.202 120.200 0.167 0.000 2.349 48 E HA 0.127 4.477 4.350 -0.000 0.000 0.262 48 E C -0.277 176.393 176.600 0.118 0.000 1.088 48 E CA -0.464 56.046 56.400 0.182 0.000 0.899 48 E CB 0.669 30.458 29.700 0.147 0.000 1.044 48 E HN 0.432 nan 8.360 nan 0.000 0.420 49 N N 0.141 118.913 118.700 0.120 0.000 2.681 49 N HA 0.027 4.767 4.740 -0.000 0.000 0.311 49 N C 0.814 176.363 175.510 0.064 0.000 1.303 49 N CA -0.679 52.419 53.050 0.080 0.000 0.926 49 N CB 0.685 39.220 38.487 0.079 0.000 1.136 49 N HN 0.410 nan 8.380 nan 0.000 0.592 50 E N 0.209 120.439 120.200 0.050 0.000 2.152 50 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 50 E C 0.996 177.623 176.600 0.046 0.000 0.983 50 E CA 1.291 57.717 56.400 0.043 0.000 0.818 50 E CB 0.026 29.747 29.700 0.036 0.000 0.758 50 E HN 0.573 nan 8.360 nan 0.000 0.467 51 K N 0.585 121.015 120.400 0.050 0.000 2.305 51 K HA -0.030 4.290 4.320 -0.000 0.000 0.199 51 K C 1.209 177.843 176.600 0.057 0.000 1.047 51 K CA 0.927 57.244 56.287 0.049 0.000 0.976 51 K CB 0.078 32.603 32.500 0.041 0.000 0.765 51 K HN 0.073 nan 8.250 nan 0.000 0.474 52 N N 0.143 118.883 118.700 0.068 0.000 2.275 52 N HA -0.060 4.680 4.740 -0.000 0.000 0.236 52 N C -0.732 174.814 175.510 0.060 0.000 1.154 52 N CA -0.236 52.856 53.050 0.071 0.000 0.866 52 N CB -0.487 38.067 38.487 0.113 0.000 1.093 52 N HN 0.025 nan 8.380 nan 0.000 0.515 53 N N 0.733 119.464 118.700 0.052 0.000 2.414 53 N HA 0.213 4.953 4.740 -0.000 0.000 0.268 53 N C 0.375 175.896 175.510 0.019 0.000 1.286 53 N CA 1.039 54.108 53.050 0.032 0.000 0.896 53 N CB -0.011 38.490 38.487 0.023 0.000 1.093 53 N HN 0.513 nan 8.380 nan 0.000 0.480 54 G N 1.903 110.702 108.800 -0.003 0.000 2.131 54 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.201 54 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.201 54 G C 0.545 175.464 174.900 0.032 0.000 1.000 54 G CA 0.127 45.236 45.100 0.016 0.000 0.680 54 G HN 0.771 nan 8.290 nan 0.000 0.514 55 A N 0.132 122.871 122.820 -0.135 0.000 1.871 55 A HA 0.538 4.858 4.320 -0.000 0.000 0.211 55 A C 2.702 179.934 177.584 -0.586 0.000 1.207 55 A CA 1.748 53.591 52.037 -0.324 0.000 0.620 55 A CB -0.898 17.825 19.000 -0.463 0.000 0.860 55 A HN 1.571 nan 8.150 nan 0.000 0.450 56 G N -1.860 106.401 108.800 -0.898 0.000 2.499 56 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.221 56 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.221 56 G C 1.400 176.258 174.900 -0.069 0.000 1.109 56 G CA 1.515 46.269 45.100 -0.576 0.000 0.749 56 G HN 0.549 nan 8.290 nan 0.000 0.568 57 Y N -0.843 119.353 120.300 -0.172 0.000 2.441 57 Y HA 0.349 4.899 4.550 -0.000 0.000 0.288 57 Y C 2.089 177.916 175.900 -0.122 0.000 1.118 57 Y CA -0.150 57.882 58.100 -0.114 0.000 1.215 57 Y CB -0.113 38.258 38.460 -0.149 0.000 1.118 57 Y HN 0.160 nan 8.280 nan 0.000 0.547 58 F N -1.078 118.764 119.950 -0.180 0.000 2.451 58 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 58 F C 1.832 177.528 175.800 -0.172 0.000 1.101 58 F CA 0.580 58.446 58.000 -0.223 0.000 1.436 58 F CB 0.214 39.125 39.000 -0.149 0.000 1.074 58 F HN -0.092 nan 8.300 nan 0.000 0.553 59 V N -0.258 119.696 119.914 0.066 0.000 2.379 59 V HA -0.225 3.895 4.120 -0.000 0.000 0.243 59 V C 2.171 178.322 176.094 0.096 0.000 1.035 59 V CA 1.783 64.111 62.300 0.046 0.000 1.035 59 V CB -0.319 31.490 31.823 -0.024 0.000 0.673 59 V HN 0.257 nan 8.190 nan 0.000 0.457 60 E N -0.810 119.448 120.200 0.098 0.000 2.333 60 E HA -0.276 4.074 4.350 -0.000 0.000 0.200 60 E C 1.948 178.566 176.600 0.031 0.000 1.010 60 E CA 1.315 57.778 56.400 0.104 0.000 0.841 60 E CB -0.093 29.603 29.700 -0.007 0.000 0.757 60 E HN 0.737 nan 8.360 nan 0.000 0.508 61 H N -0.996 117.972 119.070 -0.171 0.000 2.465 61 H HA 0.072 4.628 4.556 -0.000 0.000 0.289 61 H C 1.768 177.056 175.328 -0.068 0.000 1.022 61 H CA 0.492 56.450 56.048 -0.150 0.000 1.340 61 H CB 0.479 30.116 29.762 -0.209 0.000 1.437 61 H HN 0.169 nan 8.280 nan 0.000 0.539 62 L N 0.023 121.283 121.223 0.062 0.000 2.607 62 L HA 0.192 4.531 4.340 -0.000 0.000 0.228 62 L C 2.233 179.027 176.870 -0.127 0.000 1.123 62 L CA -0.020 54.822 54.840 0.003 0.000 0.890 62 L CB 0.213 42.295 42.059 0.038 0.000 1.103 62 L HN 0.150 nan 8.230 nan 0.000 0.468 63 A N -0.468 122.181 122.820 -0.285 0.000 2.248 63 A HA -0.001 4.319 4.320 -0.000 0.000 0.210 63 A C 1.541 178.733 177.584 -0.654 0.000 1.174 63 A CA 1.075 52.763 52.037 -0.581 0.000 0.750 63 A CB -0.501 17.955 19.000 -0.907 0.000 0.780 63 A HN 0.482 nan 8.150 nan 0.000 0.478 64 F N -2.259 117.625 119.950 -0.111 0.000 2.798 64 F HA 0.217 4.744 4.527 -0.000 0.000 0.328 64 F C 1.032 176.881 175.800 0.082 0.000 1.098 64 F CA -0.384 57.612 58.000 -0.006 0.000 1.172 64 F CB 0.807 39.737 39.000 -0.117 0.000 1.072 64 F HN -0.114 nan 8.300 nan 0.000 0.555 65 K N 1.210 121.693 120.400 0.138 0.000 2.520 65 K HA 0.392 4.712 4.320 -0.000 0.000 0.205 65 K C 0.348 176.975 176.600 0.046 0.000 1.035 65 K CA 0.153 56.501 56.287 0.102 0.000 1.188 65 K CB 0.023 32.555 32.500 0.054 0.000 0.894 65 K HN 0.243 nan 8.250 nan 0.000 0.497 66 G N -0.352 108.436 108.800 -0.020 0.000 2.663 66 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 66 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 66 G C -0.072 174.649 174.900 -0.299 0.000 1.246 66 G CA -0.513 44.473 45.100 -0.190 0.000 0.795 66 G HN 0.248 nan 8.290 nan 0.000 0.627 67 T N -1.896 112.456 114.554 -0.337 0.000 2.819 67 T HA 0.712 5.062 4.350 -0.000 0.000 0.271 67 T C 1.425 176.050 174.700 -0.125 0.000 0.986 67 T CA 0.360 62.313 62.100 -0.246 0.000 0.989 67 T CB 1.633 70.331 68.868 -0.283 0.000 1.396 67 T HN 0.643 nan 8.240 nan 0.000 0.597 68 K N 0.002 120.347 120.400 -0.090 0.000 2.098 68 K HA 0.134 4.454 4.320 -0.000 0.000 0.203 68 K C 2.476 179.056 176.600 -0.034 0.000 1.051 68 K CA 0.676 56.933 56.287 -0.051 0.000 0.957 68 K CB -0.064 32.413 32.500 -0.038 0.000 0.738 68 K HN 0.437 nan 8.250 nan 0.000 0.447 69 K N 0.940 121.320 120.400 -0.033 0.000 2.057 69 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 69 K C 0.591 177.193 176.600 0.003 0.000 1.049 69 K CA 1.048 57.330 56.287 -0.010 0.000 0.931 69 K CB 0.088 32.588 32.500 -0.001 0.000 0.714 69 K HN 0.197 nan 8.250 nan 0.000 0.440 70 R N 0.969 121.467 120.500 -0.003 0.000 2.500 70 R HA 0.307 4.647 4.340 -0.000 0.000 0.299 70 R C -2.971 173.347 176.300 0.030 0.000 1.038 70 R CA -1.871 54.252 56.100 0.038 0.000 0.903 70 R CB 1.263 31.628 30.300 0.108 0.000 1.177 70 R HN -0.162 nan 8.270 nan 0.000 0.455 71 P HA -0.111 nan 4.420 nan 0.000 0.281 71 P C 0.651 178.001 177.300 0.083 0.000 1.274 71 P CA -0.397 62.722 63.100 0.031 0.000 0.794 71 P CB 0.602 32.319 31.700 0.028 0.000 1.201 72 C N 0.319 119.664 119.300 0.076 0.000 2.647 72 C HA -0.209 4.251 4.460 -0.000 0.000 0.287 72 C C 3.106 178.176 174.990 0.133 0.000 1.191 72 C CA 2.944 62.030 59.018 0.115 0.000 1.792 72 C CB -1.999 25.784 27.740 0.073 0.000 1.976 72 C HN 0.675 nan 8.230 nan 0.000 0.424 73 A N 0.065 122.933 122.820 0.080 0.000 1.971 73 A HA -0.133 4.187 4.320 -0.000 0.000 0.222 73 A C 2.342 179.968 177.584 0.069 0.000 1.182 73 A CA 3.033 55.106 52.037 0.060 0.000 0.649 73 A CB -1.181 17.842 19.000 0.038 0.000 0.818 73 A HN 1.044 nan 8.150 nan 0.000 0.458 74 A N -1.593 121.282 122.820 0.091 0.000 1.898 74 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 74 A C 2.014 179.686 177.584 0.145 0.000 1.181 74 A CA 1.548 53.642 52.037 0.096 0.000 0.620 74 A CB -0.618 18.437 19.000 0.092 0.000 0.819 74 A HN 0.624 nan 8.150 nan 0.000 0.442 75 F N 0.995 120.959 119.950 0.025 0.000 2.039 75 F HA -0.101 4.426 4.527 -0.000 0.000 0.294 75 F C 2.249 178.075 175.800 0.043 0.000 1.130 75 F CA 2.001 60.026 58.000 0.042 0.000 1.189 75 F CB -0.727 38.308 39.000 0.058 0.000 0.983 75 F HN 0.367 nan 8.300 nan 0.000 0.471 76 E N 0.221 120.420 120.200 -0.002 0.000 2.033 76 E HA -0.320 4.030 4.350 -0.000 0.000 0.199 76 E C 2.287 178.816 176.600 -0.118 0.000 1.011 76 E CA 1.805 58.132 56.400 -0.121 0.000 0.815 76 E CB -0.426 29.263 29.700 -0.019 0.000 0.755 76 E HN 0.351 nan 8.360 nan 0.000 0.451 77 K N 1.107 121.479 120.400 -0.046 0.000 2.074 77 K HA -0.273 4.047 4.320 -0.000 0.000 0.209 77 K C 2.163 178.727 176.600 -0.060 0.000 1.048 77 K CA 1.799 58.061 56.287 -0.041 0.000 0.926 77 K CB -0.078 32.415 32.500 -0.010 0.000 0.713 77 K HN 0.083 nan 8.250 nan 0.000 0.444 78 E N -0.020 120.143 120.200 -0.062 0.000 2.204 78 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 78 E C 1.656 178.185 176.600 -0.119 0.000 0.990 78 E CA 1.066 57.425 56.400 -0.067 0.000 0.821 78 E CB 0.242 29.926 29.700 -0.026 0.000 0.750 78 E HN 0.182 nan 8.360 nan 0.000 0.477 79 V N 0.837 120.635 119.914 -0.193 0.000 2.374 79 V HA -0.144 3.976 4.120 -0.000 0.000 0.241 79 V C 2.039 178.052 176.094 -0.135 0.000 1.034 79 V CA 1.692 63.869 62.300 -0.205 0.000 1.037 79 V CB -0.527 31.112 31.823 -0.307 0.000 0.682 79 V HN 0.221 nan 8.190 nan 0.000 0.463 80 E N 1.470 121.600 120.200 -0.117 0.000 2.049 80 E HA -0.250 4.099 4.350 -0.000 0.000 0.198 80 E C 2.244 178.805 176.600 -0.065 0.000 1.007 80 E CA 2.006 58.362 56.400 -0.074 0.000 0.809 80 E CB -0.378 29.286 29.700 -0.060 0.000 0.749 80 E HN 0.708 nan 8.360 nan 0.000 0.450 81 S N 0.983 116.646 115.700 -0.062 0.000 2.493 81 S HA -0.176 4.294 4.470 -0.000 0.000 0.243 81 S C 1.881 176.447 174.600 -0.057 0.000 0.991 81 S CA 1.426 59.595 58.200 -0.051 0.000 0.957 81 S CB -0.503 62.672 63.200 -0.043 0.000 0.756 81 S HN 0.397 nan 8.310 nan 0.000 0.521 82 M N -1.205 118.352 119.600 -0.073 0.000 2.405 82 M HA 0.561 5.041 4.480 -0.000 0.000 0.292 82 M C 1.022 177.265 176.300 -0.096 0.000 1.111 82 M CA 0.158 55.412 55.300 -0.077 0.000 0.979 82 M CB 0.061 32.611 32.600 -0.082 0.000 1.426 82 M HN 0.209 nan 8.290 nan 0.000 0.509 83 G N 1.771 110.510 108.800 -0.100 0.000 2.273 83 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.280 83 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.280 83 G C 0.077 174.841 174.900 -0.228 0.000 1.047 83 G CA 0.328 45.344 45.100 -0.140 0.000 0.869 83 G HN 0.973 nan 8.290 nan 0.000 0.502 84 A N -0.537 122.173 122.820 -0.182 0.000 2.282 84 A HA 0.806 5.126 4.320 -0.000 0.000 0.319 84 A C -0.075 177.447 177.584 -0.103 0.000 1.121 84 A CA -0.510 51.414 52.037 -0.189 0.000 0.836 84 A CB 0.806 19.713 19.000 -0.154 0.000 1.146 84 A HN 0.608 nan 8.150 nan 0.000 0.494 85 H N 0.415 119.445 119.070 -0.065 0.000 2.685 85 H HA 0.363 4.919 4.556 -0.000 0.000 0.307 85 H C -1.624 173.680 175.328 -0.040 0.000 1.017 85 H CA -0.379 55.639 56.048 -0.049 0.000 1.237 85 H CB 1.060 30.817 29.762 -0.008 0.000 1.409 85 H HN 0.508 nan 8.280 nan 0.000 0.488 86 F N 3.670 123.521 119.950 -0.164 0.000 2.415 86 F HA 0.352 4.879 4.527 -0.000 0.000 0.348 86 F C -0.113 175.371 175.800 -0.526 0.000 1.119 86 F CA -0.945 56.859 58.000 -0.327 0.000 1.069 86 F CB 0.945 39.697 39.000 -0.414 0.000 1.124 86 F HN 0.681 nan 8.300 nan 0.000 0.472 87 N N 2.696 121.370 118.700 -0.043 0.000 3.265 87 N HA 0.633 5.373 4.740 -0.000 0.000 0.235 87 N C -1.300 174.014 175.510 -0.327 0.000 1.343 87 N CA -0.229 52.668 53.050 -0.256 0.000 0.904 87 N CB 1.544 39.882 38.487 -0.247 0.000 1.492 87 N HN 0.835 nan 8.380 nan 0.000 0.504 88 G N -0.358 108.418 108.800 -0.040 0.000 2.650 88 G HA2 0.594 4.554 3.960 -0.000 0.000 0.310 88 G HA3 0.594 4.554 3.960 -0.000 0.000 0.310 88 G C -2.059 172.867 174.900 0.044 0.000 1.270 88 G CA 0.013 45.044 45.100 -0.114 0.000 0.810 88 G HN 1.025 nan 8.290 nan 0.000 0.493 89 Y N -2.749 117.468 120.300 -0.139 0.000 2.871 89 Y HA 0.837 5.387 4.550 -0.000 0.000 0.331 89 Y C -0.883 174.945 175.900 -0.120 0.000 1.378 89 Y CA -0.887 57.181 58.100 -0.054 0.000 1.079 89 Y CB 1.411 39.918 38.460 0.079 0.000 1.441 89 Y HN 0.959 nan 8.280 nan 0.000 0.446 90 T N 1.255 116.041 114.554 0.386 0.000 3.172 90 T HA 0.596 4.946 4.350 -0.000 0.000 0.320 90 T C -1.017 173.872 174.700 0.315 0.000 1.085 90 T CA 0.123 62.391 62.100 0.279 0.000 1.052 90 T CB 0.731 69.713 68.868 0.190 0.000 1.107 90 T HN 1.396 nan 8.240 nan 0.000 0.458 91 S N 4.236 120.113 115.700 0.295 0.000 2.786 91 S HA 0.576 5.045 4.470 -0.000 0.000 0.302 91 S C 1.289 175.971 174.600 0.137 0.000 1.080 91 S CA -0.848 57.469 58.200 0.195 0.000 0.925 91 S CB 1.152 64.493 63.200 0.235 0.000 1.325 91 S HN 0.744 nan 8.310 nan 0.000 0.576 92 R N 0.956 121.503 120.500 0.078 0.000 2.075 92 R HA 0.035 4.375 4.340 -0.000 0.000 0.232 92 R C 0.287 176.606 176.300 0.031 0.000 1.126 92 R CA 1.690 57.779 56.100 -0.018 0.000 0.963 92 R CB -0.227 29.969 30.300 -0.173 0.000 0.858 92 R HN 0.874 nan 8.270 nan 0.000 0.435 93 E N 0.008 120.272 120.200 0.107 0.000 3.909 93 E HA 0.154 4.504 4.350 -0.000 0.000 0.236 93 E C -1.113 175.679 176.600 0.321 0.000 1.222 93 E CA -0.433 56.113 56.400 0.243 0.000 1.205 93 E CB 0.780 30.534 29.700 0.089 0.000 1.249 93 E HN 0.000 nan 8.360 nan 0.000 0.411 94 Q N 1.244 121.218 119.800 0.290 0.000 3.387 94 Q HA 0.068 4.408 4.340 -0.000 0.000 0.165 94 Q C -1.490 174.664 176.000 0.256 0.000 0.910 94 Q CA 0.030 55.999 55.803 0.276 0.000 1.352 94 Q CB 0.783 29.722 28.738 0.334 0.000 1.458 94 Q HN 0.388 nan 8.270 nan 0.000 0.652 95 T N 1.233 115.851 114.554 0.107 0.000 2.897 95 T HA 0.982 5.332 4.350 -0.000 0.000 0.278 95 T C -0.596 173.849 174.700 -0.426 0.000 0.981 95 T CA 0.149 62.183 62.100 -0.110 0.000 0.973 95 T CB 1.600 70.441 68.868 -0.045 0.000 1.092 95 T HN 0.712 nan 8.240 nan 0.000 0.543 96 A N 0.982 123.241 122.820 -0.934 0.000 2.582 96 A HA 0.655 4.975 4.320 -0.000 0.000 0.297 96 A C -2.026 174.871 177.584 -1.144 0.000 1.059 96 A CA -0.821 50.542 52.037 -1.123 0.000 0.705 96 A CB 0.819 18.896 19.000 -1.538 0.000 1.279 96 A HN 0.625 nan 8.150 nan 0.000 0.404 97 F N 1.559 121.252 119.950 -0.429 0.000 2.539 97 F HA 0.685 5.212 4.527 -0.000 0.000 0.318 97 F C -0.324 175.487 175.800 0.018 0.000 1.135 97 F CA -0.353 57.600 58.000 -0.079 0.000 0.915 97 F CB 1.987 41.011 39.000 0.040 0.000 1.176 97 F HN 0.687 nan 8.300 nan 0.000 0.440 98 Y N 1.055 121.497 120.300 0.237 0.000 2.562 98 Y HA 0.877 5.427 4.550 -0.000 0.000 0.345 98 Y C -1.653 174.308 175.900 0.102 0.000 1.045 98 Y CA -1.807 56.315 58.100 0.037 0.000 1.028 98 Y CB 1.436 39.807 38.460 -0.149 0.000 1.297 98 Y HN 0.414 nan 8.280 nan 0.000 0.463 99 I N 2.631 123.210 120.570 0.014 0.000 2.569 99 I HA 0.441 4.611 4.170 -0.000 0.000 0.296 99 I C -0.946 175.211 176.117 0.067 0.000 1.028 99 I CA -1.178 60.046 61.300 -0.126 0.000 1.082 99 I CB 2.357 40.081 38.000 -0.459 0.000 1.264 99 I HN 0.597 nan 8.210 nan 0.000 0.429 100 K N 4.802 125.256 120.400 0.091 0.000 2.293 100 K HA 0.823 5.143 4.320 -0.000 0.000 0.267 100 K C -0.808 175.775 176.600 -0.028 0.000 1.010 100 K CA -0.313 56.033 56.287 0.100 0.000 0.875 100 K CB 2.170 34.789 32.500 0.198 0.000 1.106 100 K HN 0.763 nan 8.250 nan 0.000 0.450 101 A N 2.717 125.513 122.820 -0.040 0.000 2.557 101 A HA 0.519 4.839 4.320 -0.000 0.000 0.292 101 A C -1.319 176.229 177.584 -0.059 0.000 1.139 101 A CA -0.938 51.047 52.037 -0.086 0.000 0.665 101 A CB 0.529 19.469 19.000 -0.101 0.000 1.285 101 A HN 0.585 nan 8.150 nan 0.000 0.433 102 L N 0.900 122.082 121.223 -0.068 0.000 2.490 102 L HA 0.157 4.497 4.340 -0.000 0.000 0.274 102 L C 1.486 178.335 176.870 -0.034 0.000 1.201 102 L CA -0.153 54.658 54.840 -0.048 0.000 0.869 102 L CB 0.362 42.389 42.059 -0.052 0.000 1.123 102 L HN 0.741 nan 8.230 nan 0.000 0.484 103 S N 0.933 116.620 115.700 -0.021 0.000 2.462 103 S HA -0.191 4.279 4.470 -0.000 0.000 0.243 103 S C 1.808 176.398 174.600 -0.017 0.000 1.003 103 S CA 1.358 59.551 58.200 -0.013 0.000 0.970 103 S CB -0.218 62.979 63.200 -0.005 0.000 0.762 103 S HN 0.682 nan 8.310 nan 0.000 0.510 104 K N 1.431 121.816 120.400 -0.024 0.000 2.062 104 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 104 K C 0.661 177.242 176.600 -0.032 0.000 1.051 104 K CA 1.493 57.765 56.287 -0.025 0.000 0.941 104 K CB -0.035 32.449 32.500 -0.026 0.000 0.719 104 K HN 0.161 nan 8.250 nan 0.000 0.440 105 D N 1.348 121.722 120.400 -0.042 0.000 2.336 105 D HA -0.109 4.531 4.640 -0.000 0.000 0.229 105 D C 1.594 177.859 176.300 -0.058 0.000 1.061 105 D CA 0.145 54.112 54.000 -0.055 0.000 0.875 105 D CB 0.114 40.873 40.800 -0.070 0.000 0.904 105 D HN 0.305 nan 8.370 nan 0.000 0.525 106 M N 1.980 121.555 119.600 -0.041 0.000 2.147 106 M HA -0.179 4.301 4.480 -0.000 0.000 0.253 106 M C -1.146 175.123 176.300 -0.051 0.000 1.075 106 M CA 2.091 57.370 55.300 -0.034 0.000 1.085 106 M CB -1.319 31.274 32.600 -0.013 0.000 1.305 106 M HN -0.001 nan 8.290 nan 0.000 0.409 107 P HA -0.115 nan 4.420 nan 0.000 0.218 107 P C 1.193 178.417 177.300 -0.126 0.000 1.152 107 P CA 1.436 64.496 63.100 -0.067 0.000 0.826 107 P CB -0.336 31.347 31.700 -0.027 0.000 0.790 108 K N 0.616 120.954 120.400 -0.104 0.000 2.209 108 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 108 K C 1.854 178.357 176.600 -0.160 0.000 1.048 108 K CA 1.009 57.222 56.287 -0.122 0.000 0.940 108 K CB -1.239 31.212 32.500 -0.082 0.000 0.729 108 K HN -0.078 nan 8.250 nan 0.000 0.451 109 V N -0.340 119.483 119.914 -0.153 0.000 2.255 109 V HA -0.208 3.912 4.120 -0.000 0.000 0.243 109 V C 2.205 178.177 176.094 -0.205 0.000 1.038 109 V CA 1.635 63.831 62.300 -0.173 0.000 1.008 109 V CB -0.513 31.221 31.823 -0.147 0.000 0.645 109 V HN 0.094 nan 8.190 nan 0.000 0.449 110 V N 0.396 120.187 119.914 -0.204 0.000 2.311 110 V HA -0.414 3.706 4.120 -0.000 0.000 0.256 110 V C 2.489 178.309 176.094 -0.457 0.000 1.077 110 V CA 2.648 64.788 62.300 -0.267 0.000 1.067 110 V CB -0.789 30.883 31.823 -0.251 0.000 0.659 110 V HN 0.734 nan 8.190 nan 0.000 0.451 111 E N -0.205 119.640 120.200 -0.591 0.000 2.110 111 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 111 E C 2.198 178.637 176.600 -0.268 0.000 0.988 111 E CA 1.340 57.331 56.400 -0.682 0.000 0.804 111 E CB -0.101 29.192 29.700 -0.677 0.000 0.745 111 E HN 0.629 nan 8.360 nan 0.000 0.458 112 L N 0.519 121.652 121.223 -0.150 0.000 2.005 112 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 112 L C 2.659 179.588 176.870 0.098 0.000 1.072 112 L CA 0.910 55.782 54.840 0.055 0.000 0.744 112 L CB -0.501 41.581 42.059 0.040 0.000 0.895 112 L HN 0.222 nan 8.230 nan 0.000 0.433 113 L N -0.095 121.126 121.223 -0.003 0.000 1.971 113 L HA -0.268 4.071 4.340 -0.000 0.000 0.215 113 L C 2.904 179.855 176.870 0.134 0.000 1.072 113 L CA 1.500 56.401 54.840 0.103 0.000 0.758 113 L CB -0.908 41.216 42.059 0.108 0.000 0.889 113 L HN 0.283 nan 8.230 nan 0.000 0.433 114 A N -0.422 122.423 122.820 0.041 0.000 1.978 114 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 114 A C 1.927 179.557 177.584 0.076 0.000 1.170 114 A CA 2.237 54.348 52.037 0.123 0.000 0.636 114 A CB -0.658 18.098 19.000 -0.408 0.000 0.810 114 A HN 0.486 nan 8.150 nan 0.000 0.448 115 D N -1.153 119.252 120.400 0.007 0.000 2.317 115 D HA -0.011 4.629 4.640 -0.000 0.000 0.211 115 D C 1.584 177.838 176.300 -0.078 0.000 0.966 115 D CA 1.030 55.018 54.000 -0.020 0.000 0.876 115 D CB 0.158 40.943 40.800 -0.026 0.000 0.927 115 D HN 0.209 nan 8.370 nan 0.000 0.519 116 V N -0.002 119.869 119.914 -0.072 0.000 2.575 116 V HA -0.083 4.037 4.120 -0.000 0.000 0.242 116 V C 2.534 178.511 176.094 -0.195 0.000 1.045 116 V CA 1.202 63.382 62.300 -0.200 0.000 1.065 116 V CB -0.055 31.632 31.823 -0.226 0.000 0.717 116 V HN 0.286 nan 8.190 nan 0.000 0.467 117 V N -1.757 118.076 119.914 -0.134 0.000 3.041 117 V HA -0.083 4.037 4.120 -0.000 0.000 0.260 117 V C 1.733 177.880 176.094 0.088 0.000 1.105 117 V CA 1.544 63.795 62.300 -0.081 0.000 1.125 117 V CB -0.351 31.388 31.823 -0.139 0.000 0.730 117 V HN 0.581 nan 8.190 nan 0.000 0.479 118 Q N 0.086 119.925 119.800 0.065 0.000 2.581 118 Q HA 0.267 4.607 4.340 -0.000 0.000 0.222 118 Q C 0.819 176.840 176.000 0.035 0.000 0.904 118 Q CA 0.518 56.368 55.803 0.078 0.000 0.923 118 Q CB 0.229 29.026 28.738 0.098 0.000 1.117 118 Q HN 0.543 nan 8.270 nan 0.000 0.618 119 N N 0.774 119.472 118.700 -0.003 0.000 2.453 119 N HA 0.117 4.857 4.740 -0.000 0.000 0.270 119 N C -0.785 174.679 175.510 -0.077 0.000 1.195 119 N CA -0.034 52.996 53.050 -0.033 0.000 0.902 119 N CB 0.536 39.002 38.487 -0.034 0.000 1.186 119 N HN 0.164 nan 8.380 nan 0.000 0.510 120 C N 0.979 120.233 119.300 -0.078 0.000 2.596 120 C HA 0.168 4.628 4.460 -0.000 0.000 0.414 120 C C 2.187 177.119 174.990 -0.096 0.000 1.396 120 C CA -0.211 58.735 59.018 -0.119 0.000 1.698 120 C CB -0.588 27.095 27.740 -0.095 0.000 2.572 120 C HN 0.637 nan 8.230 nan 0.000 0.604 121 A N 5.068 127.820 122.820 -0.113 0.000 1.851 121 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 121 A C 1.553 179.100 177.584 -0.062 0.000 1.195 121 A CA 1.845 53.834 52.037 -0.080 0.000 0.622 121 A CB -0.716 18.236 19.000 -0.079 0.000 0.831 121 A HN 1.407 nan 8.150 nan 0.000 0.444 122 L N -1.460 119.727 121.223 -0.061 0.000 3.730 122 L HA -0.173 4.167 4.340 -0.000 0.000 0.410 122 L C 0.016 176.860 176.870 -0.043 0.000 1.234 122 L CA 0.088 54.895 54.840 -0.054 0.000 0.911 122 L CB -2.025 39.994 42.059 -0.066 0.000 1.942 122 L HN 0.586 nan 8.230 nan 0.000 0.860 123 E N 1.065 121.247 120.200 -0.030 0.000 2.480 123 E HA -0.052 4.298 4.350 -0.000 0.000 0.258 123 E C 1.097 177.689 176.600 -0.014 0.000 0.984 123 E CA 0.477 56.865 56.400 -0.019 0.000 0.930 123 E CB 0.725 30.419 29.700 -0.010 0.000 0.936 123 E HN 0.280 nan 8.360 nan 0.000 0.466 124 E N 2.068 122.258 120.200 -0.017 0.000 2.515 124 E HA -0.104 4.246 4.350 -0.000 0.000 0.201 124 E C 0.595 177.197 176.600 0.003 0.000 1.071 124 E CA 0.708 57.100 56.400 -0.015 0.000 0.880 124 E CB 0.267 29.955 29.700 -0.020 0.000 0.828 124 E HN 0.544 nan 8.360 nan 0.000 0.540 125 S N 0.196 115.901 115.700 0.008 0.000 2.406 125 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 125 S C 1.813 176.431 174.600 0.029 0.000 1.030 125 S CA 0.447 58.657 58.200 0.017 0.000 0.958 125 S CB -0.040 63.168 63.200 0.013 0.000 0.811 125 S HN 0.153 nan 8.310 nan 0.000 0.489 126 Q N 1.238 121.056 119.800 0.031 0.000 2.230 126 Q HA 0.196 4.536 4.340 -0.000 0.000 0.202 126 Q C 1.745 177.797 176.000 0.088 0.000 0.963 126 Q CA 0.996 56.829 55.803 0.050 0.000 0.866 126 Q CB -0.375 28.387 28.738 0.041 0.000 0.931 126 Q HN 0.544 nan 8.270 nan 0.000 0.452 127 I N 0.450 121.066 120.570 0.076 0.000 2.546 127 I HA -0.148 4.022 4.170 -0.000 0.000 0.255 127 I C 1.120 177.337 176.117 0.168 0.000 1.163 127 I CA 0.770 62.144 61.300 0.123 0.000 1.457 127 I CB -0.002 37.989 38.000 -0.014 0.000 1.092 127 I HN 0.138 nan 8.210 nan 0.000 0.434 128 E N 0.546 120.805 120.200 0.099 0.000 2.476 128 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 128 E C 1.522 178.171 176.600 0.082 0.000 1.064 128 E CA 0.284 56.740 56.400 0.092 0.000 0.866 128 E CB 0.243 29.977 29.700 0.055 0.000 0.952 128 E HN 0.483 nan 8.360 nan 0.000 0.492 129 K N 0.614 121.067 120.400 0.088 0.000 2.306 129 K HA 0.029 4.348 4.320 -0.000 0.000 0.200 129 K C 1.311 177.950 176.600 0.066 0.000 1.083 129 K CA 0.136 56.460 56.287 0.062 0.000 0.959 129 K CB 0.506 33.035 32.500 0.048 0.000 0.994 129 K HN -0.200 nan 8.250 nan 0.000 0.492 130 E N 1.225 121.490 120.200 0.109 0.000 2.418 130 E HA -0.120 4.230 4.350 -0.000 0.000 0.197 130 E C 1.724 178.286 176.600 -0.064 0.000 1.026 130 E CA 0.457 56.910 56.400 0.088 0.000 0.862 130 E CB 0.142 29.958 29.700 0.194 0.000 0.799 130 E HN 0.294 nan 8.360 nan 0.000 0.518 131 R N 0.330 120.861 120.500 0.051 0.000 2.057 131 R HA -0.062 4.278 4.340 -0.000 0.000 0.229 131 R C 2.327 178.591 176.300 -0.060 0.000 1.136 131 R CA 1.440 57.542 56.100 0.003 0.000 0.952 131 R CB -0.453 29.948 30.300 0.169 0.000 0.848 131 R HN 0.170 nan 8.270 nan 0.000 0.430 132 G N 0.044 108.840 108.800 -0.007 0.000 2.432 132 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 132 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 132 G C 1.394 176.282 174.900 -0.020 0.000 1.135 132 G CA 0.772 45.864 45.100 -0.013 0.000 0.767 132 G HN 0.230 nan 8.290 nan 0.000 0.550 133 V N 1.041 120.948 119.914 -0.013 0.000 2.358 133 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 133 V C 2.773 178.881 176.094 0.024 0.000 1.047 133 V CA 1.399 63.707 62.300 0.014 0.000 1.035 133 V CB -0.280 31.566 31.823 0.039 0.000 0.658 133 V HN 0.397 nan 8.190 nan 0.000 0.452 134 I N -0.619 119.910 120.570 -0.068 0.000 2.163 134 I HA -0.230 3.939 4.170 -0.000 0.000 0.240 134 I C 2.350 178.426 176.117 -0.069 0.000 1.081 134 I CA 1.467 62.696 61.300 -0.119 0.000 1.353 134 I CB -0.441 37.318 38.000 -0.401 0.000 1.054 134 I HN 0.230 nan 8.210 nan 0.000 0.407 135 L N 0.563 121.729 121.223 -0.096 0.000 2.270 135 L HA -0.273 4.067 4.340 -0.000 0.000 0.217 135 L C 2.508 179.357 176.870 -0.034 0.000 1.107 135 L CA 1.448 56.251 54.840 -0.063 0.000 0.772 135 L CB -0.518 41.507 42.059 -0.056 0.000 0.902 135 L HN 0.410 nan 8.230 nan 0.000 0.439 136 Q N 0.127 119.915 119.800 -0.019 0.000 2.250 136 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 136 Q C 1.806 177.809 176.000 0.005 0.000 0.941 136 Q CA 1.019 56.819 55.803 -0.006 0.000 0.872 136 Q CB 0.197 28.934 28.738 -0.000 0.000 0.965 136 Q HN 0.445 nan 8.270 nan 0.000 0.480 137 E N -0.214 120.002 120.200 0.025 0.000 2.358 137 E HA -0.041 4.309 4.350 -0.000 0.000 0.195 137 E C 1.576 178.185 176.600 0.015 0.000 1.010 137 E CA 0.458 56.886 56.400 0.046 0.000 0.856 137 E CB 0.119 29.893 29.700 0.123 0.000 0.795 137 E HN 0.370 nan 8.360 nan 0.000 0.504 138 L N 0.788 122.004 121.223 -0.011 0.000 2.240 138 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 138 L C 2.206 179.052 176.870 -0.040 0.000 1.106 138 L CA 0.625 55.439 54.840 -0.044 0.000 0.793 138 L CB -0.159 41.863 42.059 -0.060 0.000 0.927 138 L HN -0.008 nan 8.230 nan 0.000 0.446 139 K N 0.381 120.765 120.400 -0.027 0.000 2.155 139 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 139 K C 1.787 178.374 176.600 -0.022 0.000 1.052 139 K CA 1.034 57.307 56.287 -0.024 0.000 0.948 139 K CB 0.032 32.523 32.500 -0.016 0.000 0.728 139 K HN 0.463 nan 8.250 nan 0.000 0.448 140 E N 0.638 120.829 120.200 -0.016 0.000 2.021 140 E HA -0.003 4.347 4.350 -0.000 0.000 0.189 140 E C 2.092 178.676 176.600 -0.026 0.000 0.980 140 E CA 0.750 57.141 56.400 -0.014 0.000 0.803 140 E CB -0.128 29.571 29.700 -0.002 0.000 0.766 140 E HN 0.146 nan 8.360 nan 0.000 0.449 141 M N 1.125 120.707 119.600 -0.030 0.000 2.260 141 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 141 M C 1.580 177.833 176.300 -0.078 0.000 1.066 141 M CA 1.143 56.412 55.300 -0.052 0.000 1.082 141 M CB -0.289 32.273 32.600 -0.064 0.000 1.388 141 M HN 0.023 nan 8.290 nan 0.000 0.419 142 D N 0.654 121.011 120.400 -0.073 0.000 2.219 142 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 142 D C 1.137 177.389 176.300 -0.081 0.000 0.970 142 D CA 0.867 54.815 54.000 -0.088 0.000 0.851 142 D CB 0.016 40.777 40.800 -0.066 0.000 0.943 142 D HN 0.223 nan 8.370 nan 0.000 0.488 143 N N 0.699 119.364 118.700 -0.058 0.000 2.346 143 N HA -0.042 4.698 4.740 -0.000 0.000 0.225 143 N C -0.614 174.863 175.510 -0.056 0.000 1.144 143 N CA 0.223 53.244 53.050 -0.049 0.000 0.837 143 N CB 0.376 38.846 38.487 -0.027 0.000 1.069 143 N HN 0.154 nan 8.380 nan 0.000 0.487 144 D N 1.369 121.722 120.400 -0.079 0.000 2.460 144 D HA 0.127 4.767 4.640 -0.000 0.000 0.268 144 D C 1.523 177.738 176.300 -0.141 0.000 1.153 144 D CA -0.410 53.543 54.000 -0.079 0.000 0.929 144 D CB 0.497 41.260 40.800 -0.061 0.000 1.015 144 D HN -0.183 nan 8.370 nan 0.000 0.502 145 M N 0.847 120.320 119.600 -0.212 0.000 2.204 145 M HA -0.226 4.254 4.480 -0.000 0.000 0.255 145 M C 1.866 177.891 176.300 -0.459 0.000 1.073 145 M CA 1.699 56.719 55.300 -0.467 0.000 1.084 145 M CB -1.815 30.229 32.600 -0.926 0.000 1.289 145 M HN 0.266 nan 8.290 nan 0.000 0.419 146 T N 0.972 115.379 114.554 -0.246 0.000 2.721 146 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 146 T C 1.727 176.447 174.700 0.034 0.000 1.038 146 T CA 1.743 63.878 62.100 0.059 0.000 1.145 146 T CB -0.331 68.685 68.868 0.245 0.000 0.858 146 T HN 0.315 nan 8.240 nan 0.000 0.459 147 N N 0.547 119.214 118.700 -0.054 0.000 2.132 147 N HA 0.011 4.751 4.740 -0.000 0.000 0.187 147 N C 2.084 177.511 175.510 -0.139 0.000 1.038 147 N CA 0.699 53.707 53.050 -0.071 0.000 0.846 147 N CB -0.838 37.586 38.487 -0.106 0.000 1.012 147 N HN 0.171 nan 8.380 nan 0.000 0.429 148 V N 1.329 121.104 119.914 -0.231 0.000 2.428 148 V HA -0.266 3.854 4.120 -0.000 0.000 0.255 148 V C 2.140 177.969 176.094 -0.441 0.000 1.080 148 V CA 1.871 63.925 62.300 -0.410 0.000 1.083 148 V CB -0.971 30.634 31.823 -0.363 0.000 0.665 148 V HN 0.375 nan 8.190 nan 0.000 0.461 149 T N -0.638 113.788 114.554 -0.213 0.000 2.770 149 T HA -0.043 4.307 4.350 -0.000 0.000 0.258 149 T C 1.608 176.243 174.700 -0.107 0.000 1.039 149 T CA 1.332 63.355 62.100 -0.128 0.000 1.143 149 T CB -0.303 68.448 68.868 -0.193 0.000 0.866 149 T HN 0.378 nan 8.240 nan 0.000 0.428 150 F N 1.963 121.811 119.950 -0.169 0.000 2.216 150 F HA -0.072 4.454 4.527 -0.000 0.000 0.300 150 F C 2.353 178.196 175.800 0.072 0.000 1.085 150 F CA 0.852 58.809 58.000 -0.071 0.000 1.326 150 F CB -0.323 38.602 39.000 -0.125 0.000 1.027 150 F HN 0.135 nan 8.300 nan 0.000 0.497 151 D N -0.702 119.763 120.400 0.110 0.000 2.078 151 D HA -0.230 4.410 4.640 -0.000 0.000 0.193 151 D C 2.309 178.718 176.300 0.182 0.000 0.990 151 D CA 1.548 55.578 54.000 0.049 0.000 0.827 151 D CB -0.819 39.908 40.800 -0.120 0.000 0.975 151 D HN 0.346 nan 8.370 nan 0.000 0.451 152 Y N 0.472 120.796 120.300 0.040 0.000 2.241 152 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 152 Y C 2.488 178.401 175.900 0.021 0.000 1.166 152 Y CA -0.124 57.984 58.100 0.013 0.000 1.203 152 Y CB -0.063 38.380 38.460 -0.029 0.000 0.977 152 Y HN -0.015 nan 8.280 nan 0.000 0.529 153 L N -0.100 121.233 121.223 0.182 0.000 1.994 153 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 153 L C 1.994 178.934 176.870 0.117 0.000 1.071 153 L CA 2.006 56.886 54.840 0.067 0.000 0.745 153 L CB -0.848 41.172 42.059 -0.065 0.000 0.892 153 L HN 0.117 nan 8.230 nan 0.000 0.431 154 H N -0.225 118.949 119.070 0.173 0.000 2.270 154 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 154 H C 2.220 177.681 175.328 0.222 0.000 1.077 154 H CA 1.742 57.979 56.048 0.315 0.000 1.294 154 H CB -0.798 29.176 29.762 0.353 0.000 1.371 154 H HN 0.484 nan 8.280 nan 0.000 0.491 155 A N -0.749 122.264 122.820 0.321 0.000 2.023 155 A HA -0.303 4.017 4.320 -0.000 0.000 0.223 155 A C 2.382 180.025 177.584 0.099 0.000 1.180 155 A CA 2.664 54.822 52.037 0.201 0.000 0.659 155 A CB -0.931 18.198 19.000 0.215 0.000 0.817 155 A HN 0.524 nan 8.150 nan 0.000 0.466 156 T N -2.880 111.695 114.554 0.035 0.000 2.999 156 T HA 0.427 4.777 4.350 -0.000 0.000 0.247 156 T C 1.895 176.470 174.700 -0.207 0.000 1.012 156 T CA 1.051 63.105 62.100 -0.078 0.000 1.048 156 T CB -0.231 68.574 68.868 -0.104 0.000 1.020 156 T HN 0.529 nan 8.240 nan 0.000 0.478 157 A N 0.241 122.899 122.820 -0.269 0.000 1.930 157 A HA 0.187 4.507 4.320 -0.000 0.000 0.217 157 A C 1.279 178.378 177.584 -0.807 0.000 1.175 157 A CA 1.143 52.784 52.037 -0.660 0.000 0.627 157 A CB -0.599 18.055 19.000 -0.577 0.000 0.815 157 A HN 0.579 nan 8.150 nan 0.000 0.443 158 F N 0.549 120.478 119.950 -0.034 0.000 2.668 158 F HA 0.171 4.698 4.527 -0.000 0.000 0.301 158 F C 0.764 176.570 175.800 0.010 0.000 1.106 158 F CA -0.519 57.502 58.000 0.036 0.000 1.289 158 F CB -0.059 39.019 39.000 0.131 0.000 1.006 158 F HN 0.333 nan 8.300 nan 0.000 0.535 159 Q N 0.228 120.056 119.800 0.047 0.000 2.394 159 Q HA 0.152 4.492 4.340 -0.000 0.000 0.347 159 Q C 1.268 177.297 176.000 0.048 0.000 1.144 159 Q CA 0.925 56.749 55.803 0.034 0.000 1.050 159 Q CB 0.125 28.839 28.738 -0.041 0.000 1.188 159 Q HN 0.502 nan 8.270 nan 0.000 0.406 160 G N 1.325 110.154 108.800 0.048 0.000 2.205 160 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.261 160 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.261 160 G C 0.302 175.237 174.900 0.058 0.000 0.980 160 G CA 0.603 45.728 45.100 0.042 0.000 0.632 160 G HN 1.248 nan 8.290 nan 0.000 0.533 161 T N -3.560 111.047 114.554 0.088 0.000 2.768 161 T HA 0.830 5.180 4.350 -0.000 0.000 0.268 161 T C 1.632 176.364 174.700 0.054 0.000 0.969 161 T CA 0.644 62.790 62.100 0.077 0.000 1.008 161 T CB 1.283 70.216 68.868 0.109 0.000 1.371 161 T HN 1.235 nan 8.240 nan 0.000 0.587 162 A N -0.265 122.562 122.820 0.011 0.000 1.898 162 A HA 0.244 4.564 4.320 -0.000 0.000 0.214 162 A C 2.346 179.902 177.584 -0.047 0.000 1.183 162 A CA 0.733 52.754 52.037 -0.027 0.000 0.622 162 A CB -1.216 17.739 19.000 -0.075 0.000 0.824 162 A HN 0.741 nan 8.150 nan 0.000 0.444 163 L N -0.475 120.694 121.223 -0.090 0.000 2.265 163 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 163 L C 2.586 179.522 176.870 0.110 0.000 1.117 163 L CA 0.733 55.495 54.840 -0.130 0.000 0.782 163 L CB -0.301 41.462 42.059 -0.493 0.000 0.914 163 L HN 0.434 nan 8.230 nan 0.000 0.441 164 A N -0.146 122.784 122.820 0.183 0.000 2.258 164 A HA 0.007 4.327 4.320 -0.000 0.000 0.206 164 A C 0.821 178.483 177.584 0.131 0.000 1.222 164 A CA 0.264 52.438 52.037 0.228 0.000 0.822 164 A CB -0.446 18.671 19.000 0.194 0.000 0.804 164 A HN 0.272 nan 8.150 nan 0.000 0.483 165 R N 0.314 120.854 120.500 0.066 0.000 2.604 165 R HA 0.420 4.760 4.340 -0.000 0.000 0.287 165 R C -0.002 176.284 176.300 -0.024 0.000 0.970 165 R CA -0.099 56.013 56.100 0.021 0.000 0.946 165 R CB 1.127 31.430 30.300 0.004 0.000 1.127 165 R HN 0.373 nan 8.270 nan 0.000 0.473 166 T N -1.663 112.863 114.554 -0.047 0.000 2.860 166 T HA 0.071 4.421 4.350 -0.000 0.000 0.299 166 T C 1.461 176.080 174.700 -0.135 0.000 1.045 166 T CA -0.844 61.192 62.100 -0.108 0.000 1.071 166 T CB 1.046 69.840 68.868 -0.124 0.000 0.985 166 T HN 0.215 nan 8.240 nan 0.000 0.537 167 V N 1.680 121.483 119.914 -0.186 0.000 2.379 167 V HA -0.077 4.043 4.120 -0.000 0.000 0.245 167 V C 2.543 178.440 176.094 -0.328 0.000 1.044 167 V CA 1.721 63.904 62.300 -0.194 0.000 1.036 167 V CB -0.932 30.785 31.823 -0.176 0.000 0.664 167 V HN 0.867 nan 8.190 nan 0.000 0.453 168 E N 0.466 120.348 120.200 -0.530 0.000 2.268 168 E HA 0.219 4.569 4.350 -0.000 0.000 0.195 168 E C 1.209 177.638 176.600 -0.285 0.000 0.995 168 E CA 0.735 56.706 56.400 -0.715 0.000 0.836 168 E CB -0.454 28.849 29.700 -0.661 0.000 0.763 168 E HN 0.645 nan 8.360 nan 0.000 0.491 169 G N -0.384 108.307 108.800 -0.182 0.000 2.782 169 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.228 169 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.228 169 G C 0.204 175.063 174.900 -0.069 0.000 1.372 169 G CA -0.402 44.647 45.100 -0.085 0.000 0.862 169 G HN 0.135 nan 8.290 nan 0.000 0.547 170 T N -0.632 113.905 114.554 -0.028 0.000 2.689 170 T HA 0.471 4.821 4.350 -0.000 0.000 0.308 170 T C 1.846 176.531 174.700 -0.025 0.000 1.021 170 T CA 0.772 62.861 62.100 -0.017 0.000 0.973 170 T CB 0.790 69.663 68.868 0.008 0.000 1.113 170 T HN 0.761 nan 8.240 nan 0.000 0.522 171 T N 0.519 115.059 114.554 -0.022 0.000 3.010 171 T HA -0.008 4.342 4.350 -0.000 0.000 0.252 171 T C 1.962 176.635 174.700 -0.046 0.000 1.047 171 T CA 0.432 62.509 62.100 -0.037 0.000 1.140 171 T CB -0.043 68.805 68.868 -0.033 0.000 0.885 171 T HN 0.424 nan 8.240 nan 0.000 0.464 172 E N 1.698 121.889 120.200 -0.016 0.000 2.150 172 E HA -0.055 4.294 4.350 -0.000 0.000 0.193 172 E C 1.981 178.598 176.600 0.027 0.000 0.985 172 E CA 0.924 57.324 56.400 0.001 0.000 0.814 172 E CB -0.323 29.428 29.700 0.085 0.000 0.752 172 E HN 0.381 nan 8.360 nan 0.000 0.466 173 N N 0.718 119.446 118.700 0.047 0.000 2.080 173 N HA -0.055 4.685 4.740 -0.000 0.000 0.189 173 N C 1.976 177.543 175.510 0.095 0.000 1.036 173 N CA 0.816 53.913 53.050 0.079 0.000 0.846 173 N CB -0.269 38.257 38.487 0.064 0.000 1.015 173 N HN 0.109 nan 8.380 nan 0.000 0.423 174 I N 0.760 121.371 120.570 0.069 0.000 2.361 174 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 174 I C 1.696 177.871 176.117 0.096 0.000 1.133 174 I CA 1.116 62.487 61.300 0.119 0.000 1.413 174 I CB -0.075 37.908 38.000 -0.028 0.000 1.073 174 I HN 0.158 nan 8.210 nan 0.000 0.424 175 K N -0.577 119.776 120.400 -0.079 0.000 2.296 175 K HA -0.076 4.244 4.320 -0.000 0.000 0.200 175 K C 1.407 177.829 176.600 -0.296 0.000 1.048 175 K CA 0.827 56.967 56.287 -0.245 0.000 0.966 175 K CB 0.099 32.312 32.500 -0.478 0.000 0.754 175 K HN 0.419 nan 8.250 nan 0.000 0.466 176 H N -0.747 118.365 119.070 0.071 0.000 3.241 176 H HA 0.188 4.744 4.556 -0.000 0.000 0.260 176 H C 0.248 175.583 175.328 0.011 0.000 1.084 176 H CA -0.314 55.756 56.048 0.037 0.000 1.203 176 H CB 0.333 30.109 29.762 0.023 0.000 1.524 176 H HN -0.008 nan 8.280 nan 0.000 0.521 177 L N 2.631 123.924 121.223 0.115 0.000 2.615 177 L HA -0.051 4.289 4.340 -0.000 0.000 0.284 177 L C 0.281 177.080 176.870 -0.118 0.000 1.237 177 L CA 0.865 55.697 54.840 -0.013 0.000 0.905 177 L CB 0.356 42.381 42.059 -0.056 0.000 1.149 177 L HN 0.088 nan 8.230 nan 0.000 0.499 178 T N 3.561 118.047 114.554 -0.113 0.000 2.943 178 T HA 0.199 4.549 4.350 -0.000 0.000 0.284 178 T C 1.047 175.645 174.700 -0.171 0.000 1.015 178 T CA -0.690 61.337 62.100 -0.121 0.000 1.042 178 T CB 1.901 70.732 68.868 -0.061 0.000 1.055 178 T HN 0.581 nan 8.240 nan 0.000 0.500 179 R N 1.058 121.468 120.500 -0.150 0.000 2.119 179 R HA -0.223 4.117 4.340 -0.000 0.000 0.246 179 R C 2.353 178.585 176.300 -0.114 0.000 1.146 179 R CA 2.015 58.029 56.100 -0.143 0.000 0.962 179 R CB -0.711 29.532 30.300 -0.096 0.000 0.863 179 R HN 0.767 nan 8.270 nan 0.000 0.442 180 A N 1.175 123.945 122.820 -0.084 0.000 1.884 180 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 180 A C 1.657 179.206 177.584 -0.058 0.000 1.197 180 A CA 2.325 54.325 52.037 -0.062 0.000 0.637 180 A CB -0.866 18.106 19.000 -0.047 0.000 0.827 180 A HN 0.575 nan 8.150 nan 0.000 0.450 181 D N 0.159 120.521 120.400 -0.064 0.000 2.117 181 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 181 D C 1.892 178.173 176.300 -0.032 0.000 0.987 181 D CA 1.403 55.381 54.000 -0.038 0.000 0.829 181 D CB -0.277 40.498 40.800 -0.042 0.000 0.961 181 D HN 0.481 nan 8.370 nan 0.000 0.460 182 L N 0.626 121.782 121.223 -0.111 0.000 2.017 182 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 182 L C 2.579 179.418 176.870 -0.053 0.000 1.073 182 L CA 1.108 55.876 54.840 -0.120 0.000 0.745 182 L CB -0.849 41.079 42.059 -0.218 0.000 0.894 182 L HN 0.052 nan 8.230 nan 0.000 0.432 183 A N 0.945 123.724 122.820 -0.067 0.000 1.841 183 A HA -0.293 4.027 4.320 -0.000 0.000 0.216 183 A C 2.601 180.159 177.584 -0.044 0.000 1.199 183 A CA 2.601 54.605 52.037 -0.055 0.000 0.621 183 A CB -1.095 17.871 19.000 -0.056 0.000 0.835 183 A HN 0.488 nan 8.150 nan 0.000 0.445 184 S N -1.829 113.850 115.700 -0.035 0.000 2.420 184 S HA -0.269 4.201 4.470 -0.000 0.000 0.237 184 S C 1.888 176.455 174.600 -0.055 0.000 1.023 184 S CA 1.838 60.011 58.200 -0.046 0.000 0.991 184 S CB -0.720 62.461 63.200 -0.032 0.000 0.792 184 S HN 0.660 nan 8.310 nan 0.000 0.488 185 Y N 1.892 122.120 120.300 -0.120 0.000 2.163 185 Y HA 0.040 4.590 4.550 -0.000 0.000 0.288 185 Y C 1.966 177.736 175.900 -0.217 0.000 1.136 185 Y CA 1.748 59.797 58.100 -0.084 0.000 1.147 185 Y CB -0.325 38.097 38.460 -0.064 0.000 0.987 185 Y HN 0.292 nan 8.280 nan 0.000 0.509 186 I N 0.145 120.622 120.570 -0.156 0.000 2.179 186 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 186 I C 2.034 178.032 176.117 -0.199 0.000 1.088 186 I CA 1.642 62.708 61.300 -0.390 0.000 1.357 186 I CB -0.599 37.288 38.000 -0.187 0.000 1.051 186 I HN 0.266 nan 8.210 nan 0.000 0.409 187 D N 0.854 121.170 120.400 -0.139 0.000 2.104 187 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 187 D C 2.198 178.395 176.300 -0.171 0.000 0.994 187 D CA 2.152 56.087 54.000 -0.108 0.000 0.830 187 D CB -0.218 40.527 40.800 -0.092 0.000 0.959 187 D HN 0.375 nan 8.370 nan 0.000 0.452 188 T N -0.072 114.296 114.554 -0.311 0.000 2.942 188 T HA -0.064 4.286 4.350 -0.000 0.000 0.265 188 T C 1.596 175.942 174.700 -0.590 0.000 1.062 188 T CA 0.869 62.688 62.100 -0.468 0.000 1.139 188 T CB 0.059 68.537 68.868 -0.650 0.000 0.883 188 T HN 0.275 nan 8.240 nan 0.000 0.468 189 H N -0.412 118.458 119.070 -0.333 0.000 2.460 189 H HA 0.286 4.841 4.556 -0.000 0.000 0.297 189 H C 0.492 175.826 175.328 0.010 0.000 1.023 189 H CA -0.145 55.718 56.048 -0.307 0.000 1.321 189 H CB -0.183 29.177 29.762 -0.670 0.000 1.455 189 H HN 0.361 nan 8.280 nan 0.000 0.539 190 F N 2.922 122.825 119.950 -0.078 0.000 2.677 190 F HA 0.128 4.655 4.527 -0.000 0.000 0.358 190 F C 0.302 176.072 175.800 -0.051 0.000 1.266 190 F CA -0.036 57.945 58.000 -0.032 0.000 1.262 190 F CB -0.190 38.818 39.000 0.013 0.000 1.684 190 F HN -0.214 nan 8.300 nan 0.000 0.671 191 K N 0.744 121.202 120.400 0.097 0.000 2.378 191 K HA 0.480 4.800 4.320 -0.000 0.000 0.252 191 K C 0.632 177.218 176.600 -0.023 0.000 0.931 191 K CA -0.536 55.765 56.287 0.023 0.000 0.794 191 K CB 2.043 34.542 32.500 -0.002 0.000 1.181 191 K HN 0.341 nan 8.250 nan 0.000 0.425 192 A N 5.035 127.831 122.820 -0.040 0.000 1.893 192 A HA -0.207 4.113 4.320 -0.000 0.000 0.222 192 A C -0.502 177.045 177.584 -0.061 0.000 1.309 192 A CA 2.104 54.094 52.037 -0.078 0.000 0.681 192 A CB -1.645 17.329 19.000 -0.044 0.000 0.842 192 A HN 0.683 nan 8.150 nan 0.000 0.468 193 P HA -0.167 nan 4.420 nan 0.000 0.219 193 P C 0.974 178.267 177.300 -0.012 0.000 1.146 193 P CA 1.533 64.624 63.100 -0.014 0.000 0.808 193 P CB -0.203 31.496 31.700 -0.002 0.000 0.779 194 R N -1.809 118.679 120.500 -0.019 0.000 2.334 194 R HA 0.312 4.652 4.340 -0.000 0.000 0.216 194 R C 1.225 177.510 176.300 -0.025 0.000 0.905 194 R CA 0.012 56.104 56.100 -0.014 0.000 1.064 194 R CB -0.046 30.241 30.300 -0.022 0.000 1.046 194 R HN 0.282 nan 8.270 nan 0.000 0.508 195 M N -0.047 119.519 119.600 -0.057 0.000 2.706 195 M HA 0.416 4.896 4.480 -0.000 0.000 0.304 195 M C -0.778 175.490 176.300 -0.052 0.000 1.217 195 M CA -0.958 54.293 55.300 -0.081 0.000 0.922 195 M CB 2.479 34.965 32.600 -0.190 0.000 1.637 195 M HN -0.291 nan 8.290 nan 0.000 0.492 196 V N 2.365 122.277 119.914 -0.005 0.000 2.624 196 V HA 0.248 4.368 4.120 -0.000 0.000 0.294 196 V C -1.285 174.879 176.094 0.117 0.000 1.077 196 V CA -0.678 61.652 62.300 0.051 0.000 0.905 196 V CB 1.954 33.837 31.823 0.099 0.000 1.025 196 V HN 0.615 nan 8.190 nan 0.000 0.440 197 L N 5.376 126.644 121.223 0.076 0.000 2.283 197 L HA 0.811 5.151 4.340 -0.000 0.000 0.287 197 L C 0.396 177.394 176.870 0.213 0.000 1.073 197 L CA 0.472 55.416 54.840 0.174 0.000 0.822 197 L CB 0.645 42.839 42.059 0.224 0.000 1.186 197 L HN 0.797 nan 8.230 nan 0.000 0.436 198 A N 4.399 127.399 122.820 0.301 0.000 2.355 198 A HA 1.011 5.331 4.320 -0.000 0.000 0.324 198 A C -0.848 176.887 177.584 0.251 0.000 1.117 198 A CA 0.036 52.213 52.037 0.233 0.000 0.785 198 A CB 1.529 20.623 19.000 0.157 0.000 1.254 198 A HN 1.143 nan 8.150 nan 0.000 0.453 199 A N -0.127 122.785 122.820 0.154 0.000 2.605 199 A HA 0.930 5.249 4.320 -0.000 0.000 0.294 199 A C -0.704 176.927 177.584 0.078 0.000 1.062 199 A CA 0.091 52.210 52.037 0.136 0.000 0.682 199 A CB 0.985 20.062 19.000 0.129 0.000 1.278 199 A HN 2.641 nan 8.150 nan 0.000 0.410 200 A N -0.098 122.761 122.820 0.065 0.000 2.574 200 A HA 1.063 5.383 4.320 -0.000 0.000 0.297 200 A C 0.216 177.821 177.584 0.034 0.000 1.062 200 A CA 0.337 52.394 52.037 0.033 0.000 0.686 200 A CB 0.988 19.991 19.000 0.005 0.000 1.285 200 A HN 2.934 nan 8.150 nan 0.000 0.403 201 G N -0.170 108.644 108.800 0.023 0.000 2.236 201 G HA2 0.472 4.432 3.960 -0.000 0.000 0.231 201 G HA3 0.472 4.432 3.960 -0.000 0.000 0.231 201 G C 0.318 175.229 174.900 0.018 0.000 1.334 201 G CA 0.055 45.168 45.100 0.020 0.000 1.137 201 G HN 1.950 nan 8.290 nan 0.000 0.482 202 G N 0.538 109.347 108.800 0.015 0.000 3.064 202 G HA2 0.571 4.531 3.960 -0.000 0.000 0.286 202 G HA3 0.571 4.531 3.960 -0.000 0.000 0.286 202 G C -0.175 174.735 174.900 0.016 0.000 0.834 202 G CA 0.113 45.221 45.100 0.013 0.000 1.856 202 G HN 0.698 nan 8.290 nan 0.000 0.559 203 I N -0.002 120.583 120.570 0.025 0.000 2.894 203 I HA 0.298 4.467 4.170 -0.000 0.000 0.302 203 I C -0.121 176.023 176.117 0.044 0.000 1.188 203 I CA -1.038 60.281 61.300 0.031 0.000 1.014 203 I CB 2.589 40.613 38.000 0.040 0.000 1.242 203 I HN 0.233 nan 8.210 nan 0.000 0.430 204 S N 2.371 118.095 115.700 0.040 0.000 2.439 204 S HA 0.141 4.611 4.470 -0.000 0.000 0.282 204 S C 0.978 175.622 174.600 0.073 0.000 1.170 204 S CA -0.100 58.130 58.200 0.051 0.000 1.054 204 S CB 0.194 63.410 63.200 0.026 0.000 0.956 204 S HN 0.714 nan 8.310 nan 0.000 0.490 205 H N 5.241 124.319 119.070 0.013 0.000 2.319 205 H HA -0.139 4.417 4.556 -0.000 0.000 0.297 205 H C 1.946 177.288 175.328 0.023 0.000 1.097 205 H CA 2.660 58.719 56.048 0.018 0.000 1.285 205 H CB 0.010 29.780 29.762 0.013 0.000 1.368 205 H HN 0.727 nan 8.280 nan 0.000 0.495 206 K N 0.313 120.647 120.400 -0.110 0.000 2.032 206 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 206 K C 2.167 178.700 176.600 -0.112 0.000 1.048 206 K CA 1.878 58.072 56.287 -0.156 0.000 0.927 206 K CB -0.095 32.378 32.500 -0.045 0.000 0.712 206 K HN 0.506 nan 8.250 nan 0.000 0.441 207 E N 0.532 120.701 120.200 -0.052 0.000 2.110 207 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 207 E C 2.017 178.598 176.600 -0.032 0.000 0.988 207 E CA 0.997 57.378 56.400 -0.031 0.000 0.804 207 E CB -0.096 29.598 29.700 -0.011 0.000 0.745 207 E HN 0.202 nan 8.360 nan 0.000 0.458 208 L N 0.714 121.914 121.223 -0.039 0.000 1.994 208 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 208 L C 2.362 179.216 176.870 -0.026 0.000 1.071 208 L CA 1.445 56.277 54.840 -0.013 0.000 0.745 208 L CB -0.774 41.298 42.059 0.022 0.000 0.892 208 L HN 0.012 nan 8.230 nan 0.000 0.431 209 V N -0.094 119.747 119.914 -0.122 0.000 2.568 209 V HA -0.290 3.830 4.120 -0.000 0.000 0.253 209 V C 2.119 178.194 176.094 -0.031 0.000 1.072 209 V CA 2.290 64.531 62.300 -0.097 0.000 1.084 209 V CB -0.589 31.095 31.823 -0.232 0.000 0.676 209 V HN 0.588 nan 8.190 nan 0.000 0.469 210 D N 0.686 121.063 120.400 -0.038 0.000 2.077 210 D HA -0.083 4.557 4.640 -0.000 0.000 0.196 210 D C 2.274 178.581 176.300 0.011 0.000 0.986 210 D CA 1.744 55.734 54.000 -0.017 0.000 0.829 210 D CB -0.567 40.220 40.800 -0.021 0.000 0.983 210 D HN 0.533 nan 8.370 nan 0.000 0.453 211 A N 1.304 124.143 122.820 0.031 0.000 1.986 211 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 211 A C 2.272 179.929 177.584 0.123 0.000 1.171 211 A CA 2.531 54.626 52.037 0.096 0.000 0.640 211 A CB -0.678 18.349 19.000 0.045 0.000 0.811 211 A HN 0.267 nan 8.150 nan 0.000 0.451 212 A N -0.119 122.748 122.820 0.079 0.000 1.832 212 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 212 A C 2.161 179.826 177.584 0.135 0.000 1.200 212 A CA 1.474 53.601 52.037 0.151 0.000 0.610 212 A CB -0.591 18.568 19.000 0.265 0.000 0.842 212 A HN 0.538 nan 8.150 nan 0.000 0.444 213 R N -0.713 119.839 120.500 0.086 0.000 2.153 213 R HA -0.257 4.083 4.340 -0.000 0.000 0.252 213 R C 2.485 178.783 176.300 -0.005 0.000 1.158 213 R CA 1.956 58.085 56.100 0.048 0.000 0.975 213 R CB -0.351 29.956 30.300 0.011 0.000 0.871 213 R HN 0.782 nan 8.270 nan 0.000 0.450 214 Q N -0.518 119.242 119.800 -0.067 0.000 2.049 214 Q HA -0.136 4.204 4.340 -0.000 0.000 0.198 214 Q C 1.264 177.053 176.000 -0.352 0.000 0.971 214 Q CA 1.560 57.217 55.803 -0.243 0.000 0.833 214 Q CB 0.209 28.720 28.738 -0.379 0.000 0.896 214 Q HN 0.551 nan 8.270 nan 0.000 0.434 215 H N -2.105 116.881 119.070 -0.140 0.000 2.582 215 H HA 0.154 4.710 4.556 -0.000 0.000 0.269 215 H C -0.242 174.994 175.328 -0.153 0.000 0.962 215 H CA 0.130 56.059 56.048 -0.198 0.000 1.230 215 H CB 0.378 29.941 29.762 -0.331 0.000 1.445 215 H HN 0.086 nan 8.280 nan 0.000 0.528 216 F N 2.351 122.366 119.950 0.109 0.000 2.560 216 F HA 0.153 4.680 4.527 -0.000 0.000 0.338 216 F C 0.302 176.122 175.800 0.033 0.000 1.201 216 F CA -0.840 57.198 58.000 0.063 0.000 1.291 216 F CB 0.387 39.420 39.000 0.055 0.000 1.627 216 F HN 0.030 nan 8.300 nan 0.000 0.588 217 S N 0.421 116.231 115.700 0.183 0.000 3.700 217 S HA 0.385 4.855 4.470 -0.000 0.000 0.192 217 S C 0.474 175.129 174.600 0.092 0.000 1.430 217 S CA -0.731 57.529 58.200 0.099 0.000 0.999 217 S CB 0.175 63.402 63.200 0.045 0.000 1.411 217 S HN 0.437 nan 8.310 nan 0.000 0.491 218 G N 1.020 109.876 108.800 0.093 0.000 2.467 218 G HA2 0.501 4.461 3.960 -0.000 0.000 0.257 218 G HA3 0.501 4.461 3.960 -0.000 0.000 0.257 218 G C -0.603 174.324 174.900 0.045 0.000 1.227 218 G CA -0.607 44.535 45.100 0.071 0.000 0.835 218 G HN 0.659 nan 8.290 nan 0.000 0.556 219 V N 1.254 121.208 119.914 0.066 0.000 2.407 219 V HA 0.519 4.639 4.120 -0.000 0.000 0.291 219 V C -0.057 176.077 176.094 0.066 0.000 1.018 219 V CA -0.944 61.378 62.300 0.036 0.000 0.842 219 V CB 1.233 33.158 31.823 0.170 0.000 0.996 219 V HN 0.893 nan 8.190 nan 0.000 0.426 220 S N 3.319 118.970 115.700 -0.082 0.000 2.530 220 S HA 0.726 5.196 4.470 -0.000 0.000 0.322 220 S C -0.134 174.388 174.600 -0.130 0.000 1.085 220 S CA -0.553 57.648 58.200 0.001 0.000 1.096 220 S CB 1.222 64.421 63.200 -0.001 0.000 0.988 220 S HN 0.390 nan 8.310 nan 0.000 0.466 221 F N 1.939 121.906 119.950 0.029 0.000 2.387 221 F HA 0.156 4.683 4.527 -0.000 0.000 0.278 221 F C 1.950 177.788 175.800 0.063 0.000 1.010 221 F CA 0.468 58.490 58.000 0.038 0.000 1.236 221 F CB -0.859 38.160 39.000 0.031 0.000 1.137 221 F HN 0.580 nan 8.300 nan 0.000 0.604 222 T N -1.235 113.497 114.554 0.296 0.000 2.771 222 T HA 0.063 4.412 4.350 -0.000 0.000 0.290 222 T C 0.847 175.709 174.700 0.270 0.000 1.005 222 T CA 0.050 62.314 62.100 0.274 0.000 0.944 222 T CB -0.023 68.994 68.868 0.248 0.000 1.147 222 T HN 0.442 nan 8.240 nan 0.000 0.534 223 Y N -0.554 119.776 120.300 0.050 0.000 2.448 223 Y HA 0.302 4.852 4.550 -0.000 0.000 0.289 223 Y C 2.279 178.201 175.900 0.036 0.000 1.114 223 Y CA -0.390 57.732 58.100 0.037 0.000 1.235 223 Y CB -0.282 38.196 38.460 0.030 0.000 1.045 223 Y HN 0.222 nan 8.280 nan 0.000 0.554 224 K N 1.680 121.732 120.400 -0.581 0.000 2.015 224 K HA -0.226 4.094 4.320 -0.000 0.000 0.216 224 K C 1.668 178.151 176.600 -0.195 0.000 1.052 224 K CA 2.174 58.150 56.287 -0.517 0.000 0.937 224 K CB -0.555 31.714 32.500 -0.386 0.000 0.719 224 K HN 0.615 nan 8.250 nan 0.000 0.446 225 E N 0.501 120.652 120.200 -0.082 0.000 2.171 225 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 225 E C 1.281 177.873 176.600 -0.013 0.000 0.997 225 E CA 1.412 57.798 56.400 -0.023 0.000 0.810 225 E CB -0.109 29.614 29.700 0.039 0.000 0.738 225 E HN 0.313 nan 8.360 nan 0.000 0.467 226 D N -0.317 120.083 120.400 0.000 0.000 2.340 226 D HA 0.100 4.740 4.640 -0.000 0.000 0.220 226 D C -0.272 176.036 176.300 0.013 0.000 1.039 226 D CA 0.142 54.152 54.000 0.017 0.000 0.866 226 D CB 0.335 41.161 40.800 0.043 0.000 0.913 226 D HN 0.100 nan 8.370 nan 0.000 0.523 227 A N 0.333 123.144 122.820 -0.015 0.000 2.310 227 A HA 0.486 4.806 4.320 -0.000 0.000 0.299 227 A C -0.335 177.250 177.584 0.002 0.000 1.147 227 A CA -0.518 51.515 52.037 -0.006 0.000 0.818 227 A CB 1.176 20.148 19.000 -0.046 0.000 1.096 227 A HN 0.062 nan 8.150 nan 0.000 0.495 228 V N 5.628 125.559 119.914 0.028 0.000 2.304 228 V HA 0.424 4.544 4.120 -0.000 0.000 0.269 228 V C -1.835 174.299 176.094 0.067 0.000 1.036 228 V CA -1.896 60.433 62.300 0.048 0.000 0.840 228 V CB 0.736 32.594 31.823 0.058 0.000 1.036 228 V HN 0.935 nan 8.190 nan 0.000 0.466 229 P HA 0.172 nan 4.420 nan 0.000 0.267 229 P C -0.498 176.872 177.300 0.116 0.000 1.201 229 P CA 0.130 63.285 63.100 0.092 0.000 0.775 229 P CB 0.943 32.710 31.700 0.112 0.000 0.854 230 I N 1.889 122.511 120.570 0.086 0.000 2.412 230 I HA 0.260 4.430 4.170 -0.000 0.000 0.296 230 I C 0.622 176.770 176.117 0.051 0.000 0.987 230 I CA -1.100 60.244 61.300 0.074 0.000 1.180 230 I CB 1.384 39.421 38.000 0.062 0.000 1.340 230 I HN 0.202 nan 8.210 nan 0.000 0.455 231 L N 7.371 128.602 121.223 0.014 0.000 2.350 231 L HA 0.379 4.719 4.340 -0.000 0.000 0.275 231 L C -1.778 175.077 176.870 -0.024 0.000 1.099 231 L CA -1.624 53.189 54.840 -0.044 0.000 0.808 231 L CB 0.806 42.757 42.059 -0.179 0.000 1.149 231 L HN 0.408 nan 8.230 nan 0.000 0.442 232 P HA 0.076 nan 4.420 nan 0.000 0.267 232 P C -0.480 176.817 177.300 -0.005 0.000 1.209 232 P CA -0.318 62.782 63.100 0.000 0.000 0.763 232 P CB 0.615 32.318 31.700 0.005 0.000 0.816 233 R N 2.035 122.547 120.500 0.019 0.000 2.740 233 R HA 0.056 4.396 4.340 -0.000 0.000 0.263 233 R C -0.363 175.966 176.300 0.048 0.000 0.997 233 R CA 0.332 56.453 56.100 0.036 0.000 1.108 233 R CB 0.116 30.452 30.300 0.060 0.000 0.969 233 R HN 0.544 nan 8.270 nan 0.000 0.431 234 C N 3.688 123.031 119.300 0.071 0.000 2.281 234 C HA 0.331 4.791 4.460 -0.000 0.000 0.325 234 C C 0.271 175.425 174.990 0.273 0.000 1.282 234 C CA -0.628 58.469 59.018 0.132 0.000 1.640 234 C CB 0.643 28.397 27.740 0.023 0.000 2.288 234 C HN 0.737 nan 8.230 nan 0.000 0.507 235 R N 3.149 123.801 120.500 0.254 0.000 2.234 235 R HA 0.309 4.648 4.340 -0.000 0.000 0.324 235 R C -0.868 175.608 176.300 0.293 0.000 1.054 235 R CA -0.278 55.968 56.100 0.244 0.000 0.912 235 R CB 0.409 30.791 30.300 0.136 0.000 1.030 235 R HN 0.677 nan 8.270 nan 0.000 0.455 236 F N 3.202 123.226 119.950 0.123 0.000 2.427 236 F HA 0.238 4.765 4.527 -0.000 0.000 0.352 236 F C -0.558 175.210 175.800 -0.053 0.000 1.100 236 F CA 0.467 58.443 58.000 -0.040 0.000 1.191 236 F CB 1.429 40.405 39.000 -0.041 0.000 1.128 236 F HN 0.389 nan 8.300 nan 0.000 0.533 237 T N 4.960 119.062 114.554 -0.753 0.000 2.847 237 T HA 0.391 4.741 4.350 -0.000 0.000 0.291 237 T C 0.032 174.348 174.700 -0.640 0.000 0.998 237 T CA -0.550 61.261 62.100 -0.481 0.000 0.967 237 T CB 1.129 69.813 68.868 -0.307 0.000 0.954 237 T HN 0.890 nan 8.240 nan 0.000 0.441 238 G N 2.851 111.454 108.800 -0.328 0.000 2.367 238 G HA2 0.463 4.423 3.960 -0.000 0.000 0.282 238 G HA3 0.463 4.423 3.960 -0.000 0.000 0.282 238 G C 0.235 174.949 174.900 -0.309 0.000 1.140 238 G CA -0.158 44.832 45.100 -0.183 0.000 1.088 238 G HN 0.822 nan 8.290 nan 0.000 0.431 239 S N 1.318 116.830 115.700 -0.314 0.000 2.843 239 S HA 0.835 5.305 4.470 -0.000 0.000 0.301 239 S C -0.831 173.651 174.600 -0.196 0.000 1.206 239 S CA -0.819 57.150 58.200 -0.384 0.000 0.875 239 S CB 2.082 65.100 63.200 -0.304 0.000 1.248 239 S HN 0.876 nan 8.310 nan 0.000 0.555 240 E N -0.448 119.649 120.200 -0.172 0.000 2.412 240 E HA 0.752 5.101 4.350 -0.000 0.000 0.279 240 E C -1.596 174.947 176.600 -0.096 0.000 0.984 240 E CA -1.082 55.285 56.400 -0.055 0.000 0.788 240 E CB 1.906 31.651 29.700 0.075 0.000 1.277 240 E HN 0.800 nan 8.360 nan 0.000 0.455 241 I N 1.089 121.602 120.570 -0.096 0.000 2.512 241 I HA 0.442 4.612 4.170 -0.000 0.000 0.287 241 I C -1.485 174.544 176.117 -0.147 0.000 1.069 241 I CA -0.714 60.492 61.300 -0.157 0.000 1.056 241 I CB 1.219 39.079 38.000 -0.232 0.000 1.229 241 I HN 0.548 nan 8.210 nan 0.000 0.429 242 R N 6.537 126.959 120.500 -0.130 0.000 2.288 242 R HA 0.638 4.977 4.340 -0.000 0.000 0.326 242 R C -0.734 175.502 176.300 -0.106 0.000 0.959 242 R CA -0.692 55.356 56.100 -0.086 0.000 0.834 242 R CB 1.862 32.138 30.300 -0.040 0.000 1.157 242 R HN 0.639 nan 8.270 nan 0.000 0.470 243 A N 4.235 127.000 122.820 -0.092 0.000 2.322 243 A HA 0.314 4.634 4.320 -0.000 0.000 0.327 243 A C -0.072 177.520 177.584 0.012 0.000 1.394 243 A CA -0.570 51.433 52.037 -0.056 0.000 0.921 243 A CB 0.305 19.300 19.000 -0.007 0.000 1.153 243 A HN 0.707 nan 8.150 nan 0.000 0.523 244 R N 1.793 122.297 120.500 0.006 0.000 2.474 244 R HA 0.499 4.839 4.340 -0.000 0.000 0.295 244 R C -1.581 174.736 176.300 0.028 0.000 0.980 244 R CA -0.347 55.767 56.100 0.022 0.000 0.934 244 R CB 0.952 31.261 30.300 0.015 0.000 1.101 244 R HN 0.600 nan 8.270 nan 0.000 0.469 245 D N 2.623 123.045 120.400 0.037 0.000 2.362 245 D HA 0.054 4.694 4.640 -0.000 0.000 0.232 245 D C -0.722 175.601 176.300 0.039 0.000 1.329 245 D CA -0.330 53.691 54.000 0.035 0.000 0.944 245 D CB 0.891 41.715 40.800 0.039 0.000 1.471 245 D HN 0.563 nan 8.370 nan 0.000 0.533 246 D N 1.595 122.015 120.400 0.033 0.000 2.392 246 D HA -0.032 4.608 4.640 -0.000 0.000 0.228 246 D C 1.549 177.870 176.300 0.035 0.000 1.003 246 D CA 0.397 54.419 54.000 0.035 0.000 0.917 246 D CB 0.413 41.230 40.800 0.029 0.000 0.890 246 D HN 0.467 nan 8.370 nan 0.000 0.532 247 A N 0.029 122.869 122.820 0.032 0.000 2.218 247 A HA 0.121 4.441 4.320 -0.000 0.000 0.209 247 A C 1.090 178.694 177.584 0.033 0.000 1.168 247 A CA -0.082 51.973 52.037 0.029 0.000 0.804 247 A CB 0.063 19.078 19.000 0.024 0.000 0.834 247 A HN 0.125 nan 8.150 nan 0.000 0.482 248 L N 0.592 121.840 121.223 0.041 0.000 2.375 248 L HA 0.207 4.547 4.340 -0.000 0.000 0.271 248 L C -0.867 176.034 176.870 0.053 0.000 1.107 248 L CA -1.745 53.123 54.840 0.046 0.000 0.806 248 L CB 0.656 42.749 42.059 0.058 0.000 1.146 248 L HN 0.119 nan 8.230 nan 0.000 0.447 249 P HA -0.120 nan 4.420 nan 0.000 0.215 249 P C 0.205 177.538 177.300 0.055 0.000 1.153 249 P CA 1.381 64.507 63.100 0.042 0.000 0.853 249 P CB 0.208 31.921 31.700 0.021 0.000 0.788 250 V N -4.699 115.256 119.914 0.067 0.000 3.160 250 V HA 0.895 5.015 4.120 -0.000 0.000 0.310 250 V C -1.117 175.064 176.094 0.144 0.000 1.181 250 V CA -1.188 61.164 62.300 0.088 0.000 1.047 250 V CB 1.512 33.338 31.823 0.006 0.000 1.068 250 V HN 0.176 nan 8.190 nan 0.000 0.441 251 A N 0.878 123.784 122.820 0.144 0.000 2.325 251 A HA 0.834 5.154 4.320 -0.000 0.000 0.333 251 A C -0.573 177.095 177.584 0.139 0.000 1.155 251 A CA -0.646 51.490 52.037 0.165 0.000 0.814 251 A CB 0.870 19.951 19.000 0.135 0.000 1.206 251 A HN 1.053 nan 8.150 nan 0.000 0.482 252 H N 0.397 119.500 119.070 0.055 0.000 2.489 252 H HA 0.585 5.141 4.556 -0.000 0.000 0.343 252 H C -1.313 173.964 175.328 -0.086 0.000 1.086 252 H CA -0.351 55.727 56.048 0.050 0.000 1.198 252 H CB 1.972 31.816 29.762 0.137 0.000 1.490 252 H HN 0.405 nan 8.280 nan 0.000 0.504 253 V N 1.764 121.552 119.914 -0.210 0.000 2.760 253 V HA 0.615 4.735 4.120 -0.000 0.000 0.309 253 V C -0.550 175.355 176.094 -0.316 0.000 1.077 253 V CA -0.836 61.242 62.300 -0.372 0.000 0.910 253 V CB 1.797 33.187 31.823 -0.721 0.000 1.008 253 V HN 0.900 nan 8.190 nan 0.000 0.424 254 A N 4.184 126.856 122.820 -0.247 0.000 2.374 254 A HA 0.937 5.257 4.320 -0.000 0.000 0.305 254 A C -1.604 175.819 177.584 -0.268 0.000 1.053 254 A CA -0.479 51.403 52.037 -0.257 0.000 0.726 254 A CB 1.601 20.329 19.000 -0.454 0.000 1.229 254 A HN 0.840 nan 8.150 nan 0.000 0.431 255 L N 1.934 122.904 121.223 -0.422 0.000 2.385 255 L HA 0.919 5.259 4.340 -0.000 0.000 0.273 255 L C -0.136 176.609 176.870 -0.208 0.000 0.990 255 L CA 0.230 54.820 54.840 -0.418 0.000 0.821 255 L CB 1.855 43.440 42.059 -0.790 0.000 1.279 255 L HN 1.246 nan 8.230 nan 0.000 0.412 256 A N 3.489 126.368 122.820 0.099 0.000 2.606 256 A HA 0.845 5.165 4.320 -0.000 0.000 0.293 256 A C -1.466 176.328 177.584 0.350 0.000 1.082 256 A CA -0.236 51.976 52.037 0.292 0.000 0.685 256 A CB 1.690 20.905 19.000 0.357 0.000 1.284 256 A HN 0.972 nan 8.150 nan 0.000 0.408 257 V N -1.509 118.541 119.914 0.227 0.000 3.019 257 V HA 0.716 4.836 4.120 -0.000 0.000 0.317 257 V C 0.100 175.945 176.094 -0.415 0.000 1.094 257 V CA -0.848 61.430 62.300 -0.037 0.000 1.000 257 V CB 1.500 33.264 31.823 -0.099 0.000 1.060 257 V HN 1.023 nan 8.190 nan 0.000 0.443 258 E N 0.919 120.472 120.200 -1.078 0.000 2.384 258 E HA 0.424 4.773 4.350 -0.000 0.000 0.266 258 E C 0.326 176.770 176.600 -0.260 0.000 1.012 258 E CA 0.324 56.182 56.400 -0.904 0.000 0.901 258 E CB 0.945 30.049 29.700 -0.993 0.000 0.967 258 E HN 1.101 nan 8.360 nan 0.000 0.435 259 G N 3.619 112.350 108.800 -0.115 0.000 2.502 259 G HA2 0.252 4.212 3.960 -0.000 0.000 0.305 259 G HA3 0.252 4.212 3.960 -0.000 0.000 0.305 259 G C -1.768 173.108 174.900 -0.039 0.000 1.190 259 G CA -0.965 44.070 45.100 -0.108 0.000 0.933 259 G HN 0.474 nan 8.290 nan 0.000 0.503 260 P HA 0.138 nan 4.420 nan 0.000 0.215 260 P C 0.798 178.113 177.300 0.025 0.000 1.157 260 P CA 1.414 64.542 63.100 0.047 0.000 0.856 260 P CB 0.337 32.044 31.700 0.012 0.000 0.786 261 G N -1.300 107.458 108.800 -0.070 0.000 2.697 261 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.684 261 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.684 261 G C -0.024 174.878 174.900 0.003 0.000 1.274 261 G CA -0.414 44.635 45.100 -0.085 0.000 0.806 261 G HN 0.003 nan 8.290 nan 0.000 0.644 262 W N 0.997 122.336 121.300 0.064 0.000 2.262 262 W HA -0.239 4.421 4.660 -0.000 0.000 0.349 262 W C 2.996 179.658 176.519 0.239 0.000 1.437 262 W CA 3.271 60.628 57.345 0.020 0.000 1.392 262 W CB -0.781 28.555 29.460 -0.206 0.000 1.078 262 W HN 1.285 nan 8.180 nan 0.000 0.470 263 A N -0.109 122.974 122.820 0.438 0.000 1.870 263 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 263 A C 1.109 178.879 177.584 0.311 0.000 1.224 263 A CA 1.885 54.136 52.037 0.355 0.000 0.650 263 A CB -1.264 17.878 19.000 0.237 0.000 0.836 263 A HN 0.273 nan 8.150 nan 0.000 0.454 264 D N -0.279 120.263 120.400 0.237 0.000 2.531 264 D HA 0.077 4.717 4.640 -0.000 0.000 0.239 264 D C -1.598 174.823 176.300 0.201 0.000 1.144 264 D CA -0.991 53.121 54.000 0.187 0.000 0.869 264 D CB 0.892 41.781 40.800 0.149 0.000 1.160 264 D HN 0.059 nan 8.370 nan 0.000 0.484 265 P HA -0.076 nan 4.420 nan 0.000 0.220 265 P C 0.705 178.086 177.300 0.136 0.000 1.148 265 P CA 0.547 63.744 63.100 0.163 0.000 0.803 265 P CB 0.341 32.115 31.700 0.123 0.000 0.782 266 D N -0.884 119.580 120.400 0.105 0.000 2.221 266 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 266 D C 1.635 177.942 176.300 0.011 0.000 0.982 266 D CA 0.774 54.808 54.000 0.055 0.000 0.857 266 D CB -0.754 40.082 40.800 0.060 0.000 0.934 266 D HN 0.168 nan 8.370 nan 0.000 0.475 267 N N 0.508 119.234 118.700 0.043 0.000 2.184 267 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 267 N C 1.944 177.552 175.510 0.163 0.000 1.011 267 N CA 0.604 53.695 53.050 0.068 0.000 0.867 267 N CB -0.065 38.534 38.487 0.186 0.000 0.993 267 N HN 0.142 nan 8.380 nan 0.000 0.433 268 V N 1.069 121.059 119.914 0.126 0.000 2.237 268 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 268 V C 2.561 178.706 176.094 0.085 0.000 1.046 268 V CA 1.446 63.789 62.300 0.072 0.000 1.007 268 V CB -0.773 31.085 31.823 0.059 0.000 0.638 268 V HN 0.044 nan 8.190 nan 0.000 0.445 269 V N 0.069 120.020 119.914 0.062 0.000 2.278 269 V HA -0.329 3.791 4.120 -0.000 0.000 0.251 269 V C 2.388 178.511 176.094 0.049 0.000 1.062 269 V CA 2.241 64.570 62.300 0.049 0.000 1.038 269 V CB -0.888 30.954 31.823 0.031 0.000 0.646 269 V HN 0.449 nan 8.190 nan 0.000 0.447 270 L N -0.743 120.488 121.223 0.013 0.000 2.081 270 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 270 L C 2.554 179.453 176.870 0.048 0.000 1.080 270 L CA 2.093 56.970 54.840 0.061 0.000 0.754 270 L CB -0.799 41.255 42.059 -0.008 0.000 0.893 270 L HN 0.437 nan 8.230 nan 0.000 0.433 271 H N -1.596 117.501 119.070 0.046 0.000 2.428 271 H HA -0.091 4.465 4.556 -0.000 0.000 0.296 271 H C 2.192 177.537 175.328 0.028 0.000 1.062 271 H CA 1.063 57.115 56.048 0.006 0.000 1.350 271 H CB 0.148 29.875 29.762 -0.059 0.000 1.403 271 H HN 0.036 nan 8.280 nan 0.000 0.533 272 V N 0.618 120.617 119.914 0.141 0.000 2.270 272 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 272 V C 2.615 178.779 176.094 0.116 0.000 1.043 272 V CA 1.592 63.958 62.300 0.109 0.000 1.014 272 V CB -1.057 30.814 31.823 0.080 0.000 0.645 272 V HN 0.567 nan 8.190 nan 0.000 0.447 273 A N 0.453 123.342 122.820 0.114 0.000 1.869 273 A HA -0.359 3.961 4.320 -0.000 0.000 0.218 273 A C 2.064 179.738 177.584 0.149 0.000 1.203 273 A CA 2.645 54.763 52.037 0.134 0.000 0.638 273 A CB -1.177 17.925 19.000 0.170 0.000 0.831 273 A HN 0.679 nan 8.150 nan 0.000 0.450 274 N N -0.357 118.415 118.700 0.120 0.000 2.334 274 N HA -0.110 4.630 4.740 -0.000 0.000 0.187 274 N C 1.758 177.354 175.510 0.143 0.000 1.016 274 N CA 0.763 53.859 53.050 0.076 0.000 0.879 274 N CB -0.181 38.275 38.487 -0.053 0.000 0.965 274 N HN 0.569 nan 8.380 nan 0.000 0.438 275 A N 0.865 123.788 122.820 0.172 0.000 1.970 275 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 275 A C 2.018 179.687 177.584 0.143 0.000 1.170 275 A CA 0.542 52.723 52.037 0.240 0.000 0.645 275 A CB -0.275 18.900 19.000 0.293 0.000 0.816 275 A HN 0.178 nan 8.150 nan 0.000 0.447 276 I N -0.432 120.208 120.570 0.117 0.000 2.226 276 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 276 I C 2.184 178.346 176.117 0.076 0.000 1.100 276 I CA 1.359 62.707 61.300 0.081 0.000 1.374 276 I CB -0.318 37.730 38.000 0.079 0.000 1.057 276 I HN 0.281 nan 8.210 nan 0.000 0.413 277 I N -0.144 120.492 120.570 0.111 0.000 2.400 277 I HA 0.041 4.211 4.170 -0.000 0.000 0.248 277 I C 1.759 177.989 176.117 0.188 0.000 1.109 277 I CA 0.743 62.118 61.300 0.125 0.000 1.425 277 I CB -0.674 37.408 38.000 0.138 0.000 1.094 277 I HN 0.422 nan 8.210 nan 0.000 0.425 278 G N 2.130 111.029 108.800 0.166 0.000 2.566 278 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.280 278 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.280 278 G C 0.091 175.058 174.900 0.113 0.000 1.225 278 G CA 0.475 45.651 45.100 0.126 0.000 0.966 278 G HN 0.600 nan 8.290 nan 0.000 0.560 279 R N -1.665 118.751 120.500 -0.140 0.000 2.752 279 R HA 0.750 5.090 4.340 -0.000 0.000 0.271 279 R C -1.095 174.681 176.300 -0.873 0.000 1.026 279 R CA -0.877 54.847 56.100 -0.627 0.000 0.901 279 R CB 1.666 31.827 30.300 -0.231 0.000 1.243 279 R HN 1.523 nan 8.270 nan 0.000 0.463 280 Y N 0.381 119.794 120.300 -1.477 0.000 2.670 280 Y HA 0.523 5.073 4.550 -0.000 0.000 0.334 280 Y C -2.282 172.995 175.900 -1.039 0.000 1.185 280 Y CA -0.432 56.765 58.100 -1.505 0.000 1.053 280 Y CB 2.425 40.272 38.460 -1.021 0.000 1.298 280 Y HN 1.053 nan 8.280 nan 0.000 0.459 281 D N 0.962 119.943 120.400 -2.364 0.000 2.722 281 D HA 0.243 4.883 4.640 -0.000 0.000 0.231 281 D C -0.189 175.484 176.300 -1.045 0.000 1.218 281 D CA -0.659 52.626 54.000 -1.192 0.000 0.753 281 D CB 1.177 41.784 40.800 -0.321 0.000 1.471 281 D HN 0.454 nan 8.370 nan 0.000 0.455 282 R N 0.499 120.726 120.500 -0.455 0.000 2.293 282 R HA -0.169 4.171 4.340 -0.000 0.000 0.270 282 R C 1.450 177.740 176.300 -0.017 0.000 1.192 282 R CA 2.208 58.237 56.100 -0.118 0.000 1.017 282 R CB -1.390 28.928 30.300 0.031 0.000 0.887 282 R HN 0.779 nan 8.270 nan 0.000 0.480 283 T N -3.458 111.110 114.554 0.024 0.000 3.105 283 T HA 0.172 4.522 4.350 -0.000 0.000 0.253 283 T C 0.404 175.167 174.700 0.105 0.000 1.047 283 T CA -0.537 61.601 62.100 0.063 0.000 0.944 283 T CB -0.135 68.744 68.868 0.019 0.000 1.016 283 T HN -0.171 nan 8.240 nan 0.000 0.544 284 F N 2.340 122.203 119.950 -0.144 0.000 2.538 284 F HA 0.517 5.044 4.527 -0.000 0.000 0.371 284 F C 1.753 177.563 175.800 0.017 0.000 1.087 284 F CA -0.408 57.555 58.000 -0.061 0.000 1.250 284 F CB 0.587 39.566 39.000 -0.036 0.000 1.110 284 F HN 0.183 nan 8.300 nan 0.000 0.570 285 G N 2.320 111.186 108.800 0.109 0.000 2.430 285 G HA2 -0.065 3.894 3.960 -0.000 0.000 0.216 285 G HA3 -0.065 3.894 3.960 -0.000 0.000 0.216 285 G C 1.804 176.784 174.900 0.133 0.000 1.146 285 G CA 0.564 45.720 45.100 0.093 0.000 0.793 285 G HN 0.895 nan 8.290 nan 0.000 0.537 286 G N 0.888 109.789 108.800 0.168 0.000 2.599 286 G HA2 0.150 4.110 3.960 -0.000 0.000 0.219 286 G HA3 0.150 4.110 3.960 -0.000 0.000 0.219 286 G C 1.438 176.437 174.900 0.165 0.000 1.193 286 G CA 1.581 46.786 45.100 0.174 0.000 0.778 286 G HN 1.579 nan 8.290 nan 0.000 0.589 287 G N 0.279 109.184 108.800 0.175 0.000 2.547 287 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.271 287 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.271 287 G C 1.028 175.890 174.900 -0.063 0.000 1.209 287 G CA 1.348 46.492 45.100 0.074 0.000 0.959 287 G HN 1.189 nan 8.290 nan 0.000 0.563 288 K N 0.224 120.498 120.400 -0.210 0.000 2.589 288 K HA -0.104 4.216 4.320 -0.000 0.000 0.195 288 K C 1.378 177.745 176.600 -0.387 0.000 1.042 288 K CA 2.077 58.154 56.287 -0.349 0.000 0.940 288 K CB -0.169 32.063 32.500 -0.447 0.000 0.776 288 K HN 0.649 nan 8.250 nan 0.000 0.487 289 H N 0.367 119.423 119.070 -0.024 0.000 2.705 289 H HA 0.232 4.788 4.556 -0.000 0.000 0.269 289 H C 0.425 175.746 175.328 -0.010 0.000 0.998 289 H CA -0.402 55.635 56.048 -0.018 0.000 1.193 289 H CB 0.130 29.889 29.762 -0.006 0.000 1.485 289 H HN 0.056 nan 8.280 nan 0.000 0.521 290 L N 1.262 122.535 121.223 0.084 0.000 2.573 290 L HA -0.108 4.232 4.340 -0.000 0.000 0.290 290 L C 1.518 178.405 176.870 0.028 0.000 1.247 290 L CA 0.062 54.940 54.840 0.065 0.000 0.876 290 L CB 0.521 42.614 42.059 0.056 0.000 1.123 290 L HN 0.068 nan 8.230 nan 0.000 0.505 291 S N 0.144 115.858 115.700 0.023 0.000 2.447 291 S HA -0.108 4.362 4.470 -0.000 0.000 0.233 291 S C 0.980 175.576 174.600 -0.005 0.000 1.006 291 S CA 0.683 58.887 58.200 0.007 0.000 0.957 291 S CB -0.043 63.157 63.200 0.001 0.000 0.773 291 S HN 0.704 nan 8.310 nan 0.000 0.507 292 S N 1.832 117.530 115.700 -0.004 0.000 2.429 292 S HA 0.165 4.635 4.470 -0.000 0.000 0.292 292 S C 1.208 175.795 174.600 -0.022 0.000 1.183 292 S CA -0.653 57.551 58.200 0.006 0.000 1.088 292 S CB 0.163 63.392 63.200 0.049 0.000 1.018 292 S HN 0.319 nan 8.310 nan 0.000 0.511 293 R N 2.696 123.172 120.500 -0.040 0.000 2.159 293 R HA -0.204 4.136 4.340 -0.000 0.000 0.249 293 R C 2.041 178.267 176.300 -0.123 0.000 1.136 293 R CA 1.937 57.990 56.100 -0.079 0.000 0.951 293 R CB -0.772 29.479 30.300 -0.081 0.000 0.876 293 R HN 0.641 nan 8.270 nan 0.000 0.440 294 L N 0.782 121.919 121.223 -0.145 0.000 2.083 294 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 294 L C 2.269 179.031 176.870 -0.179 0.000 1.083 294 L CA 1.958 56.640 54.840 -0.263 0.000 0.752 294 L CB -0.624 41.142 42.059 -0.487 0.000 0.899 294 L HN 0.210 nan 8.230 nan 0.000 0.433 295 A N -0.622 122.196 122.820 -0.004 0.000 1.930 295 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 295 A C 2.446 179.821 177.584 -0.349 0.000 1.175 295 A CA 1.582 53.548 52.037 -0.120 0.000 0.627 295 A CB -1.043 17.907 19.000 -0.083 0.000 0.815 295 A HN 0.567 nan 8.150 nan 0.000 0.443 296 A N 0.156 122.841 122.820 -0.226 0.000 1.841 296 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 296 A C 2.160 179.570 177.584 -0.289 0.000 1.199 296 A CA 1.581 53.475 52.037 -0.238 0.000 0.621 296 A CB -0.860 18.040 19.000 -0.167 0.000 0.835 296 A HN 0.463 nan 8.150 nan 0.000 0.445 297 L N -0.663 120.414 121.223 -0.244 0.000 2.013 297 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 297 L C 3.118 179.843 176.870 -0.242 0.000 1.073 297 L CA 1.295 56.003 54.840 -0.219 0.000 0.753 297 L CB -0.717 41.268 42.059 -0.123 0.000 0.890 297 L HN 0.483 nan 8.230 nan 0.000 0.432 298 A N -0.413 122.230 122.820 -0.294 0.000 1.917 298 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 298 A C 2.317 179.688 177.584 -0.355 0.000 1.182 298 A CA 2.215 54.059 52.037 -0.321 0.000 0.633 298 A CB -0.822 17.943 19.000 -0.392 0.000 0.819 298 A HN 0.243 nan 8.150 nan 0.000 0.448 299 V N -0.355 119.290 119.914 -0.448 0.000 2.346 299 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 299 V C 2.486 178.420 176.094 -0.266 0.000 1.037 299 V CA 2.053 64.148 62.300 -0.342 0.000 1.029 299 V CB -0.690 30.934 31.823 -0.332 0.000 0.663 299 V HN 0.800 nan 8.190 nan 0.000 0.454 300 E N 0.044 120.032 120.200 -0.354 0.000 2.033 300 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 300 E C 1.975 178.339 176.600 -0.393 0.000 1.011 300 E CA 1.884 58.017 56.400 -0.445 0.000 0.815 300 E CB -0.151 29.124 29.700 -0.708 0.000 0.755 300 E HN 0.717 nan 8.360 nan 0.000 0.451 301 H N -0.165 118.829 119.070 -0.127 0.000 2.539 301 H HA 0.154 4.710 4.556 -0.000 0.000 0.267 301 H C 0.125 175.388 175.328 -0.108 0.000 0.982 301 H CA 0.690 56.673 56.048 -0.108 0.000 1.146 301 H CB 0.418 30.116 29.762 -0.108 0.000 1.382 301 H HN 0.092 nan 8.280 nan 0.000 0.577 302 K N 0.358 120.732 120.400 -0.043 0.000 3.244 302 K HA -0.156 4.164 4.320 -0.000 0.000 0.270 302 K C 0.939 177.500 176.600 -0.066 0.000 1.016 302 K CA 0.049 56.298 56.287 -0.062 0.000 0.754 302 K CB -2.056 30.415 32.500 -0.049 0.000 1.326 302 K HN 0.306 nan 8.250 nan 0.000 0.465 303 L N -1.724 119.451 121.223 -0.081 0.000 2.156 303 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 303 L C 1.399 178.206 176.870 -0.104 0.000 1.095 303 L CA 1.320 56.094 54.840 -0.110 0.000 0.770 303 L CB -0.257 41.700 42.059 -0.171 0.000 0.914 303 L HN 0.701 nan 8.230 nan 0.000 0.439 304 C N -5.041 114.223 119.300 -0.060 0.000 3.292 304 C HA 0.361 4.821 4.460 -0.000 0.000 0.369 304 C C 1.279 176.264 174.990 -0.008 0.000 1.664 304 C CA -0.871 58.154 59.018 0.012 0.000 1.204 304 C CB 1.426 29.231 27.740 0.109 0.000 1.978 304 C HN 0.140 nan 8.230 nan 0.000 0.435 305 H N 0.475 119.610 119.070 0.109 0.000 2.729 305 H HA 0.341 4.897 4.556 -0.000 0.000 0.263 305 H C 0.647 175.981 175.328 0.010 0.000 0.961 305 H CA 1.470 57.555 56.048 0.061 0.000 1.217 305 H CB 0.819 30.597 29.762 0.026 0.000 1.447 305 H HN 0.958 nan 8.280 nan 0.000 0.496 306 S N -0.110 115.692 115.700 0.170 0.000 2.683 306 S HA 0.391 4.861 4.470 -0.000 0.000 0.278 306 S C -1.479 173.235 174.600 0.190 0.000 1.059 306 S CA -1.041 57.188 58.200 0.048 0.000 0.847 306 S CB 1.394 64.576 63.200 -0.031 0.000 1.078 306 S HN 0.203 nan 8.310 nan 0.000 0.456 307 F N -0.680 119.290 119.950 0.033 0.000 2.719 307 F HA 0.856 5.383 4.527 -0.000 0.000 0.309 307 F C -1.823 174.039 175.800 0.103 0.000 1.138 307 F CA -0.647 57.401 58.000 0.080 0.000 0.943 307 F CB 1.204 40.244 39.000 0.067 0.000 1.304 307 F HN 1.044 nan 8.300 nan 0.000 0.445 308 Q N 0.986 121.111 119.800 0.542 0.000 2.352 308 Q HA 0.556 4.896 4.340 -0.000 0.000 0.270 308 Q C -1.547 174.783 176.000 0.551 0.000 1.006 308 Q CA -0.892 55.151 55.803 0.400 0.000 0.880 308 Q CB 2.132 31.061 28.738 0.317 0.000 1.392 308 Q HN 0.936 nan 8.270 nan 0.000 0.401 309 T N -0.252 114.541 114.554 0.398 0.000 2.847 309 T HA 0.796 5.145 4.350 -0.000 0.000 0.279 309 T C -0.161 174.698 174.700 0.265 0.000 0.984 309 T CA -0.437 61.813 62.100 0.251 0.000 0.988 309 T CB 0.433 69.371 68.868 0.116 0.000 1.040 309 T HN 0.712 nan 8.240 nan 0.000 0.528 310 F N -1.270 118.700 119.950 0.033 0.000 2.672 310 F HA 0.628 5.155 4.527 -0.000 0.000 0.311 310 F C -1.305 174.375 175.800 -0.201 0.000 1.113 310 F CA -1.243 56.762 58.000 0.007 0.000 0.996 310 F CB 1.293 40.406 39.000 0.188 0.000 1.286 310 F HN 0.548 nan 8.300 nan 0.000 0.441 311 N N 2.185 120.878 118.700 -0.011 0.000 2.791 311 N HA 0.237 4.977 4.740 -0.000 0.000 0.265 311 N C -1.354 174.141 175.510 -0.024 0.000 1.580 311 N CA -0.166 52.776 53.050 -0.180 0.000 0.809 311 N CB 1.096 39.246 38.487 -0.562 0.000 1.178 311 N HN 0.742 nan 8.380 nan 0.000 0.499 312 T N 1.122 115.739 114.554 0.106 0.000 2.834 312 T HA 0.259 4.609 4.350 -0.000 0.000 0.298 312 T C 0.016 174.476 174.700 -0.399 0.000 0.966 312 T CA 0.296 62.338 62.100 -0.097 0.000 1.141 312 T CB 0.442 69.291 68.868 -0.032 0.000 0.905 312 T HN 0.229 nan 8.240 nan 0.000 0.535 313 S N 2.192 117.477 115.700 -0.692 0.000 2.607 313 S HA 0.737 5.207 4.470 -0.000 0.000 0.303 313 S C -1.103 172.887 174.600 -1.016 0.000 1.086 313 S CA -0.707 56.880 58.200 -1.023 0.000 0.995 313 S CB 1.118 63.288 63.200 -1.717 0.000 1.084 313 S HN 0.672 nan 8.310 nan 0.000 0.507 314 Y N -0.416 119.581 120.300 -0.505 0.000 2.705 314 Y HA 0.219 4.769 4.550 -0.000 0.000 0.332 314 Y C 1.819 177.733 175.900 0.023 0.000 1.157 314 Y CA -1.158 56.879 58.100 -0.104 0.000 1.091 314 Y CB 1.229 39.667 38.460 -0.037 0.000 1.301 314 Y HN 0.768 nan 8.280 nan 0.000 0.488 315 S N 0.156 116.120 115.700 0.439 0.000 2.404 315 S HA -0.278 4.192 4.470 -0.000 0.000 0.230 315 S C 1.008 175.742 174.600 0.223 0.000 1.046 315 S CA 2.193 60.601 58.200 0.347 0.000 1.135 315 S CB -0.529 62.801 63.200 0.216 0.000 1.056 315 S HN 0.873 nan 8.310 nan 0.000 0.426 316 D N -0.316 120.178 120.400 0.156 0.000 2.392 316 D HA 0.176 4.816 4.640 -0.000 0.000 0.206 316 D C 1.195 177.568 176.300 0.121 0.000 1.046 316 D CA 0.686 54.760 54.000 0.123 0.000 0.865 316 D CB 0.117 40.973 40.800 0.093 0.000 0.969 316 D HN 0.494 nan 8.370 nan 0.000 0.509 317 T N -1.264 113.372 114.554 0.137 0.000 2.555 317 T HA 0.637 4.987 4.350 -0.000 0.000 0.234 317 T C -0.676 174.083 174.700 0.099 0.000 0.837 317 T CA 0.240 62.436 62.100 0.160 0.000 1.163 317 T CB 1.569 70.583 68.868 0.242 0.000 1.556 317 T HN 0.325 nan 8.240 nan 0.000 0.520 318 G N -0.268 108.639 108.800 0.178 0.000 2.313 318 G HA2 0.475 4.435 3.960 -0.000 0.000 0.296 318 G HA3 0.475 4.435 3.960 -0.000 0.000 0.296 318 G C -2.417 172.579 174.900 0.160 0.000 1.356 318 G CA -0.728 44.378 45.100 0.009 0.000 0.833 318 G HN 0.759 nan 8.290 nan 0.000 0.552 319 L N 0.386 121.663 121.223 0.091 0.000 2.482 319 L HA 0.524 4.864 4.340 -0.000 0.000 0.269 319 L C -1.478 175.565 176.870 0.289 0.000 0.967 319 L CA -0.493 54.488 54.840 0.234 0.000 0.851 319 L CB 2.226 44.481 42.059 0.328 0.000 1.242 319 L HN 0.586 nan 8.230 nan 0.000 0.404 320 F N 3.277 123.212 119.950 -0.025 0.000 2.403 320 F HA 0.780 5.307 4.527 -0.000 0.000 0.355 320 F C 0.274 175.912 175.800 -0.270 0.000 1.119 320 F CA 0.038 57.911 58.000 -0.212 0.000 1.007 320 F CB 1.349 40.186 39.000 -0.272 0.000 1.194 320 F HN 0.472 nan 8.300 nan 0.000 0.443 321 G N 4.378 112.569 108.800 -1.014 0.000 2.899 321 G HA2 0.520 4.480 3.960 -0.000 0.000 0.137 321 G HA3 0.520 4.480 3.960 -0.000 0.000 0.137 321 G C -1.547 172.932 174.900 -0.702 0.000 1.198 321 G CA -0.141 44.624 45.100 -0.558 0.000 1.126 321 G HN 0.839 nan 8.290 nan 0.000 0.589 322 F N -1.202 118.592 119.950 -0.260 0.000 2.744 322 F HA 0.771 5.298 4.527 -0.000 0.000 0.311 322 F C -1.407 174.678 175.800 0.475 0.000 1.144 322 F CA -1.261 56.844 58.000 0.174 0.000 0.938 322 F CB 1.480 40.475 39.000 -0.008 0.000 1.292 322 F HN 0.758 nan 8.300 nan 0.000 0.444 323 H N 2.133 121.622 119.070 0.698 0.000 2.877 323 H HA 0.627 5.182 4.556 -0.000 0.000 0.347 323 H C -2.188 173.412 175.328 0.453 0.000 1.042 323 H CA -0.915 55.365 56.048 0.387 0.000 1.276 323 H CB 1.978 31.933 29.762 0.322 0.000 1.681 323 H HN 0.771 nan 8.280 nan 0.000 0.521 324 F N 2.822 122.822 119.950 0.084 0.000 2.593 324 F HA 0.700 5.227 4.527 -0.000 0.000 0.320 324 F C -1.869 173.797 175.800 -0.223 0.000 1.060 324 F CA -1.041 56.911 58.000 -0.079 0.000 0.940 324 F CB 1.004 40.046 39.000 0.070 0.000 1.268 324 F HN 0.116 nan 8.300 nan 0.000 0.475 325 V N 1.774 121.714 119.914 0.043 0.000 2.604 325 V HA 0.956 5.076 4.120 -0.000 0.000 0.305 325 V C -0.232 175.999 176.094 0.227 0.000 1.043 325 V CA -0.206 62.019 62.300 -0.125 0.000 0.888 325 V CB 0.845 32.475 31.823 -0.321 0.000 0.995 325 V HN 1.350 nan 8.190 nan 0.000 0.429 326 A N 3.004 125.977 122.820 0.256 0.000 2.557 326 A HA 0.682 5.002 4.320 -0.000 0.000 0.292 326 A C -1.539 176.210 177.584 0.275 0.000 1.139 326 A CA -0.747 51.483 52.037 0.322 0.000 0.665 326 A CB 1.228 20.381 19.000 0.254 0.000 1.285 326 A HN 0.659 nan 8.150 nan 0.000 0.433 327 D N 1.425 121.958 120.400 0.223 0.000 2.304 327 D HA 0.304 4.944 4.640 -0.000 0.000 0.247 327 D C -1.297 175.077 176.300 0.124 0.000 1.089 327 D CA -0.950 53.154 54.000 0.174 0.000 0.910 327 D CB 1.182 42.064 40.800 0.137 0.000 1.199 327 D HN 0.268 nan 8.370 nan 0.000 0.426 328 P HA -0.178 nan 4.420 nan 0.000 0.218 328 P C 1.303 178.642 177.300 0.065 0.000 1.154 328 P CA 1.191 64.341 63.100 0.083 0.000 0.872 328 P CB 0.298 32.038 31.700 0.066 0.000 0.790 329 L N -0.410 120.843 121.223 0.049 0.000 2.627 329 L HA 0.068 4.408 4.340 -0.000 0.000 0.233 329 L C 1.738 178.614 176.870 0.011 0.000 1.144 329 L CA 0.875 55.730 54.840 0.025 0.000 0.892 329 L CB -0.557 41.511 42.059 0.015 0.000 1.039 329 L HN 0.138 nan 8.230 nan 0.000 0.442 330 S N -2.774 112.940 115.700 0.023 0.000 2.787 330 S HA 0.227 4.697 4.470 -0.000 0.000 0.255 330 S C 1.389 175.988 174.600 -0.002 0.000 1.051 330 S CA -0.427 57.768 58.200 -0.008 0.000 1.124 330 S CB -0.050 63.136 63.200 -0.024 0.000 1.104 330 S HN 0.235 nan 8.310 nan 0.000 0.623 331 I N 2.118 122.730 120.570 0.069 0.000 2.208 331 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 331 I C 2.512 178.675 176.117 0.076 0.000 1.097 331 I CA 1.964 63.356 61.300 0.152 0.000 1.363 331 I CB -0.540 37.587 38.000 0.212 0.000 1.051 331 I HN 0.309 nan 8.210 nan 0.000 0.413 332 D N 1.243 121.665 120.400 0.037 0.000 2.092 332 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 332 D C 1.824 178.116 176.300 -0.013 0.000 0.994 332 D CA 1.595 55.603 54.000 0.013 0.000 0.828 332 D CB -0.045 40.741 40.800 -0.022 0.000 0.963 332 D HN 0.253 nan 8.370 nan 0.000 0.450 333 D N -0.400 119.966 120.400 -0.056 0.000 2.117 333 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 333 D C 2.025 178.281 176.300 -0.073 0.000 0.987 333 D CA 0.813 54.785 54.000 -0.046 0.000 0.829 333 D CB -0.324 40.414 40.800 -0.103 0.000 0.961 333 D HN 0.274 nan 8.370 nan 0.000 0.460 334 M N 0.705 120.171 119.600 -0.224 0.000 2.065 334 M HA -0.175 4.305 4.480 -0.000 0.000 0.259 334 M C 2.115 178.093 176.300 -0.537 0.000 1.069 334 M CA 1.312 56.317 55.300 -0.492 0.000 1.110 334 M CB -0.423 31.694 32.600 -0.804 0.000 1.328 334 M HN -0.046 nan 8.290 nan 0.000 0.405 335 M N -0.272 119.115 119.600 -0.356 0.000 2.144 335 M HA -0.178 4.302 4.480 -0.000 0.000 0.260 335 M C 1.855 178.120 176.300 -0.058 0.000 1.067 335 M CA 1.835 57.099 55.300 -0.061 0.000 1.095 335 M CB -1.026 31.682 32.600 0.180 0.000 1.365 335 M HN 0.445 nan 8.290 nan 0.000 0.406 336 F N 0.046 119.889 119.950 -0.179 0.000 2.075 336 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 336 F C 2.175 177.853 175.800 -0.204 0.000 1.113 336 F CA 1.898 59.801 58.000 -0.162 0.000 1.218 336 F CB -1.010 37.901 39.000 -0.150 0.000 0.984 336 F HN 0.278 nan 8.300 nan 0.000 0.472 337 C N 0.742 119.808 119.300 -0.390 0.000 2.440 337 C HA -0.019 4.441 4.460 -0.000 0.000 0.278 337 C C 3.141 177.802 174.990 -0.549 0.000 1.295 337 C CA 0.894 59.604 59.018 -0.514 0.000 1.738 337 C CB -1.891 25.642 27.740 -0.345 0.000 1.987 337 C HN 0.660 nan 8.230 nan 0.000 0.492 338 A N 0.663 123.127 122.820 -0.593 0.000 1.851 338 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 338 A C 2.118 179.329 177.584 -0.622 0.000 1.195 338 A CA 1.767 53.320 52.037 -0.806 0.000 0.622 338 A CB -0.794 17.582 19.000 -1.040 0.000 0.831 338 A HN 0.731 nan 8.150 nan 0.000 0.444 339 Q N -0.736 118.844 119.800 -0.367 0.000 2.135 339 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 339 Q C 2.177 178.085 176.000 -0.154 0.000 0.981 339 Q CA 1.159 56.861 55.803 -0.169 0.000 0.856 339 Q CB -0.544 28.150 28.738 -0.074 0.000 0.902 339 Q HN 0.706 nan 8.270 nan 0.000 0.425 340 G N 1.728 110.319 108.800 -0.348 0.000 2.476 340 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 340 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 340 G C 1.259 176.047 174.900 -0.186 0.000 1.164 340 G CA 0.826 45.717 45.100 -0.349 0.000 0.768 340 G HN 0.236 nan 8.290 nan 0.000 0.560 341 E N -0.352 119.721 120.200 -0.211 0.000 2.268 341 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 341 E C 2.036 178.700 176.600 0.107 0.000 0.995 341 E CA 0.307 56.645 56.400 -0.104 0.000 0.836 341 E CB -0.203 29.377 29.700 -0.199 0.000 0.763 341 E HN 0.633 nan 8.360 nan 0.000 0.491 342 W N 0.578 121.832 121.300 -0.077 0.000 2.407 342 W HA 0.024 4.684 4.660 -0.000 0.000 0.305 342 W C 2.024 178.565 176.519 0.036 0.000 1.196 342 W CA 0.549 57.911 57.345 0.028 0.000 1.311 342 W CB -0.452 29.067 29.460 0.098 0.000 1.135 342 W HN 0.034 nan 8.180 nan 0.000 0.514 343 M N -0.333 119.425 119.600 0.262 0.000 2.213 343 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 343 M C 1.978 178.350 176.300 0.119 0.000 1.062 343 M CA 1.364 56.774 55.300 0.184 0.000 1.105 343 M CB -1.517 31.155 32.600 0.120 0.000 1.385 343 M HN 0.044 nan 8.290 nan 0.000 0.417 344 R N 0.190 120.729 120.500 0.066 0.000 2.237 344 R HA -0.040 4.300 4.340 -0.000 0.000 0.219 344 R C 2.008 178.336 176.300 0.047 0.000 1.080 344 R CA 0.654 56.770 56.100 0.026 0.000 0.995 344 R CB 0.024 30.316 30.300 -0.013 0.000 0.875 344 R HN 0.335 nan 8.270 nan 0.000 0.462 345 L N -0.833 120.439 121.223 0.080 0.000 2.068 345 L HA -0.155 4.185 4.340 -0.000 0.000 0.204 345 L C 2.260 179.154 176.870 0.041 0.000 1.076 345 L CA 0.849 55.727 54.840 0.063 0.000 0.753 345 L CB -0.162 41.943 42.059 0.076 0.000 0.910 345 L HN 0.320 nan 8.230 nan 0.000 0.439 346 C N -0.949 118.386 119.300 0.058 0.000 2.437 346 C HA -0.064 4.396 4.460 -0.000 0.000 0.283 346 C C 2.585 177.593 174.990 0.031 0.000 1.424 346 C CA 1.222 60.268 59.018 0.048 0.000 1.782 346 C CB -1.189 26.633 27.740 0.136 0.000 1.833 346 C HN 0.695 nan 8.230 nan 0.000 0.532 347 T N -2.894 111.690 114.554 0.050 0.000 3.058 347 T HA 0.061 4.411 4.350 -0.000 0.000 0.247 347 T C 0.954 175.662 174.700 0.014 0.000 0.987 347 T CA 0.865 62.985 62.100 0.033 0.000 1.062 347 T CB -0.266 68.641 68.868 0.067 0.000 1.048 347 T HN 0.427 nan 8.240 nan 0.000 0.468 348 S N 1.502 117.207 115.700 0.009 0.000 2.474 348 S HA 0.386 4.856 4.470 -0.000 0.000 0.224 348 S C -0.264 174.336 174.600 0.001 0.000 1.209 348 S CA -0.608 57.591 58.200 -0.002 0.000 1.212 348 S CB -0.071 63.117 63.200 -0.019 0.000 1.137 348 S HN 0.282 nan 8.310 nan 0.000 0.446 349 T N 3.652 118.212 114.554 0.009 0.000 2.884 349 T HA 0.483 4.833 4.350 -0.000 0.000 0.298 349 T C 0.736 175.441 174.700 0.010 0.000 0.998 349 T CA -0.056 62.052 62.100 0.013 0.000 1.124 349 T CB 1.145 70.026 68.868 0.021 0.000 0.931 349 T HN 0.717 nan 8.240 nan 0.000 0.531 350 T N 0.299 114.858 114.554 0.009 0.000 2.923 350 T HA 0.414 4.764 4.350 -0.000 0.000 0.281 350 T C 0.999 175.706 174.700 0.013 0.000 0.995 350 T CA -0.923 61.182 62.100 0.008 0.000 0.985 350 T CB 1.193 70.063 68.868 0.004 0.000 1.114 350 T HN 0.333 nan 8.240 nan 0.000 0.548 351 E N 0.427 120.633 120.200 0.011 0.000 2.216 351 E HA -0.009 4.341 4.350 -0.000 0.000 0.192 351 E C 2.363 178.973 176.600 0.015 0.000 0.988 351 E CA 0.733 57.141 56.400 0.014 0.000 0.834 351 E CB -0.396 29.311 29.700 0.013 0.000 0.772 351 E HN 0.659 nan 8.360 nan 0.000 0.479 352 S N 1.282 116.989 115.700 0.012 0.000 2.368 352 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 352 S C 1.823 176.432 174.600 0.016 0.000 1.029 352 S CA 0.964 59.170 58.200 0.011 0.000 0.988 352 S CB -0.141 63.063 63.200 0.007 0.000 0.838 352 S HN 0.335 nan 8.310 nan 0.000 0.462 353 E N 0.953 121.163 120.200 0.017 0.000 2.077 353 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 353 E C 2.392 179.012 176.600 0.033 0.000 0.989 353 E CA 1.562 57.975 56.400 0.022 0.000 0.800 353 E CB -0.465 29.248 29.700 0.021 0.000 0.746 353 E HN 0.567 nan 8.360 nan 0.000 0.452 354 V N 0.045 119.979 119.914 0.033 0.000 2.427 354 V HA -0.215 3.904 4.120 -0.000 0.000 0.248 354 V C 2.320 178.438 176.094 0.041 0.000 1.051 354 V CA 1.876 64.200 62.300 0.041 0.000 1.048 354 V CB -0.604 31.241 31.823 0.036 0.000 0.666 354 V HN 0.090 nan 8.190 nan 0.000 0.456 355 K N 0.792 121.211 120.400 0.032 0.000 2.001 355 K HA -0.278 4.042 4.320 -0.000 0.000 0.214 355 K C 2.600 179.220 176.600 0.034 0.000 1.050 355 K CA 2.315 58.619 56.287 0.028 0.000 0.934 355 K CB -0.399 32.113 32.500 0.020 0.000 0.718 355 K HN 0.492 nan 8.250 nan 0.000 0.443 356 R N 0.208 120.729 120.500 0.034 0.000 2.083 356 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 356 R C 2.190 178.536 176.300 0.077 0.000 1.137 356 R CA 1.543 57.669 56.100 0.044 0.000 0.951 356 R CB -0.463 29.855 30.300 0.030 0.000 0.851 356 R HN 0.350 nan 8.270 nan 0.000 0.434 357 A N 1.355 124.221 122.820 0.078 0.000 1.892 357 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 357 A C 2.066 179.717 177.584 0.112 0.000 1.188 357 A CA 2.088 54.193 52.037 0.113 0.000 0.631 357 A CB -0.452 18.603 19.000 0.092 0.000 0.822 357 A HN 0.419 nan 8.150 nan 0.000 0.447 358 K N -0.318 120.125 120.400 0.072 0.000 2.002 358 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 358 K C 1.869 178.492 176.600 0.038 0.000 1.048 358 K CA 1.461 57.779 56.287 0.051 0.000 0.930 358 K CB -0.263 32.262 32.500 0.042 0.000 0.714 358 K HN 0.441 nan 8.250 nan 0.000 0.438 359 N N 0.445 119.167 118.700 0.037 0.000 2.205 359 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 359 N C 1.818 177.353 175.510 0.041 0.000 1.015 359 N CA 1.306 54.362 53.050 0.011 0.000 0.862 359 N CB -0.293 38.198 38.487 0.006 0.000 0.986 359 N HN 0.335 nan 8.380 nan 0.000 0.429 360 H N 0.569 119.638 119.070 -0.001 0.000 2.395 360 H HA 0.043 4.599 4.556 -0.000 0.000 0.299 360 H C 1.958 177.292 175.328 0.010 0.000 1.070 360 H CA 0.841 56.895 56.048 0.010 0.000 1.356 360 H CB -0.276 29.503 29.762 0.029 0.000 1.401 360 H HN 0.051 nan 8.280 nan 0.000 0.524 361 L N 0.496 121.653 121.223 -0.109 0.000 2.027 361 L HA -0.035 4.305 4.340 -0.000 0.000 0.206 361 L C 2.352 179.140 176.870 -0.136 0.000 1.074 361 L CA 1.431 56.175 54.840 -0.159 0.000 0.745 361 L CB -0.522 41.502 42.059 -0.058 0.000 0.898 361 L HN 0.154 nan 8.230 nan 0.000 0.433 362 R N -0.951 119.510 120.500 -0.066 0.000 2.096 362 R HA -0.167 4.173 4.340 -0.000 0.000 0.240 362 R C 2.230 178.515 176.300 -0.025 0.000 1.139 362 R CA 1.825 57.914 56.100 -0.018 0.000 0.952 362 R CB -0.750 29.538 30.300 -0.020 0.000 0.854 362 R HN 0.391 nan 8.270 nan 0.000 0.436 363 S N 0.530 116.192 115.700 -0.064 0.000 2.383 363 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 363 S C 2.028 176.588 174.600 -0.067 0.000 1.026 363 S CA 1.130 59.300 58.200 -0.049 0.000 0.981 363 S CB -0.078 63.099 63.200 -0.039 0.000 0.818 363 S HN 0.482 nan 8.310 nan 0.000 0.472 364 A N 1.585 124.316 122.820 -0.149 0.000 1.969 364 A HA 0.033 4.352 4.320 -0.000 0.000 0.218 364 A C 2.059 179.592 177.584 -0.084 0.000 1.169 364 A CA 1.351 53.302 52.037 -0.142 0.000 0.635 364 A CB -0.589 18.262 19.000 -0.248 0.000 0.810 364 A HN 0.562 nan 8.150 nan 0.000 0.445 365 M N -0.443 119.108 119.600 -0.082 0.000 2.296 365 M HA -0.071 4.409 4.480 -0.000 0.000 0.265 365 M C 1.417 177.734 176.300 0.028 0.000 1.064 365 M CA 1.682 56.956 55.300 -0.043 0.000 1.109 365 M CB -0.068 32.503 32.600 -0.048 0.000 1.396 365 M HN 0.165 nan 8.290 nan 0.000 0.430 366 V N 0.633 120.567 119.914 0.033 0.000 2.500 366 V HA 0.003 4.123 4.120 -0.000 0.000 0.243 366 V C 2.563 178.675 176.094 0.030 0.000 1.039 366 V CA 1.399 63.731 62.300 0.053 0.000 1.053 366 V CB -0.752 31.116 31.823 0.075 0.000 0.695 366 V HN 0.606 nan 8.190 nan 0.000 0.463 367 A N -0.773 122.054 122.820 0.012 0.000 2.216 367 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 367 A C 2.063 179.653 177.584 0.010 0.000 1.160 367 A CA 0.947 52.989 52.037 0.009 0.000 0.725 367 A CB -0.297 18.703 19.000 -0.000 0.000 0.784 367 A HN 0.530 nan 8.150 nan 0.000 0.472 368 Q N -0.461 119.345 119.800 0.010 0.000 2.172 368 Q HA 0.024 4.364 4.340 -0.000 0.000 0.200 368 Q C 0.563 176.568 176.000 0.008 0.000 0.964 368 Q CA 0.876 56.687 55.803 0.012 0.000 0.855 368 Q CB -0.157 28.594 28.738 0.022 0.000 0.918 368 Q HN 0.701 nan 8.270 nan 0.000 0.444 369 L N 1.258 122.487 121.223 0.010 0.000 3.048 369 L HA 0.283 4.623 4.340 -0.000 0.000 0.234 369 L C -0.349 176.526 176.870 0.008 0.000 1.318 369 L CA -0.330 54.510 54.840 -0.000 0.000 1.109 369 L CB 0.267 42.325 42.059 -0.002 0.000 1.480 369 L HN -0.176 nan 8.230 nan 0.000 0.495 370 D N 1.624 122.032 120.400 0.013 0.000 2.590 370 D HA 0.562 5.202 4.640 -0.000 0.000 0.280 370 D C 0.300 176.614 176.300 0.023 0.000 1.197 370 D CA 0.214 54.225 54.000 0.018 0.000 0.967 370 D CB 0.651 41.462 40.800 0.020 0.000 0.987 370 D HN 0.448 nan 8.370 nan 0.000 0.508 371 G N -0.134 108.679 108.800 0.022 0.000 2.359 371 G HA2 0.006 3.965 3.960 -0.000 0.000 0.314 371 G HA3 0.006 3.965 3.960 -0.000 0.000 0.314 371 G C 0.802 175.718 174.900 0.027 0.000 1.364 371 G CA -0.076 45.043 45.100 0.031 0.000 0.978 371 G HN 0.127 nan 8.290 nan 0.000 0.615 372 T N -2.990 111.588 114.554 0.041 0.000 2.937 372 T HA 0.028 4.378 4.350 -0.000 0.000 0.260 372 T C 2.294 177.023 174.700 0.048 0.000 1.051 372 T CA 2.579 64.703 62.100 0.041 0.000 1.141 372 T CB -0.505 68.395 68.868 0.054 0.000 0.879 372 T HN 0.650 nan 8.240 nan 0.000 0.459 373 T N 3.134 117.729 114.554 0.069 0.000 2.674 373 T HA -0.017 4.333 4.350 -0.000 0.000 0.265 373 T C -0.456 174.243 174.700 -0.001 0.000 1.039 373 T CA 1.526 63.658 62.100 0.054 0.000 1.150 373 T CB -1.449 67.482 68.868 0.105 0.000 0.864 373 T HN 0.372 nan 8.240 nan 0.000 0.427 374 P HA -0.029 nan 4.420 nan 0.000 0.215 374 P C 1.664 178.924 177.300 -0.067 0.000 1.157 374 P CA 0.634 63.724 63.100 -0.017 0.000 0.868 374 P CB -0.229 31.473 31.700 0.004 0.000 0.788 375 V N -0.881 118.998 119.914 -0.059 0.000 2.515 375 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 375 V C 2.585 178.586 176.094 -0.156 0.000 1.058 375 V CA 1.808 64.049 62.300 -0.097 0.000 1.064 375 V CB -1.404 30.383 31.823 -0.060 0.000 0.675 375 V HN 0.279 nan 8.190 nan 0.000 0.461 376 C N 0.298 119.527 119.300 -0.119 0.000 2.457 376 C HA -0.096 4.364 4.460 -0.000 0.000 0.278 376 C C 2.858 177.514 174.990 -0.556 0.000 1.309 376 C CA 1.413 60.339 59.018 -0.153 0.000 1.735 376 C CB -0.495 27.299 27.740 0.090 0.000 1.992 376 C HN 0.703 nan 8.230 nan 0.000 0.493 377 E N 0.417 120.352 120.200 -0.443 0.000 2.106 377 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 377 E C 2.073 178.308 176.600 -0.608 0.000 0.984 377 E CA 2.227 58.266 56.400 -0.603 0.000 0.806 377 E CB -0.459 29.179 29.700 -0.103 0.000 0.750 377 E HN 0.584 nan 8.360 nan 0.000 0.458 378 T N 0.423 114.734 114.554 -0.404 0.000 2.737 378 T HA -0.072 4.278 4.350 -0.000 0.000 0.265 378 T C 1.856 176.229 174.700 -0.544 0.000 1.038 378 T CA 1.504 63.361 62.100 -0.406 0.000 1.144 378 T CB -0.258 68.392 68.868 -0.363 0.000 0.866 378 T HN 0.147 nan 8.240 nan 0.000 0.434 379 I N 1.061 121.340 120.570 -0.487 0.000 2.252 379 I HA -0.077 4.093 4.170 -0.000 0.000 0.245 379 I C 2.853 178.737 176.117 -0.387 0.000 1.102 379 I CA 1.264 62.341 61.300 -0.371 0.000 1.385 379 I CB -0.656 37.187 38.000 -0.262 0.000 1.064 379 I HN 0.301 nan 8.210 nan 0.000 0.414 380 G N -0.345 108.013 108.800 -0.736 0.000 2.421 380 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 380 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 380 G C 1.747 176.320 174.900 -0.545 0.000 1.171 380 G CA 1.027 45.624 45.100 -0.840 0.000 0.775 380 G HN 0.361 nan 8.290 nan 0.000 0.543 381 S N -0.797 114.553 115.700 -0.584 0.000 2.489 381 S HA 0.064 4.534 4.470 -0.000 0.000 0.228 381 S C 1.806 176.293 174.600 -0.188 0.000 0.995 381 S CA 0.107 58.121 58.200 -0.310 0.000 0.934 381 S CB -0.237 62.811 63.200 -0.254 0.000 0.771 381 S HN 0.566 nan 8.310 nan 0.000 0.522 382 H N 0.872 119.791 119.070 -0.252 0.000 2.333 382 H HA 0.098 4.654 4.556 -0.000 0.000 0.302 382 H C 1.959 177.228 175.328 -0.098 0.000 1.075 382 H CA 1.109 57.090 56.048 -0.111 0.000 1.348 382 H CB -0.001 29.733 29.762 -0.047 0.000 1.393 382 H HN 0.262 nan 8.280 nan 0.000 0.509 383 L N 0.192 121.431 121.223 0.027 0.000 2.017 383 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 383 L C 2.552 179.409 176.870 -0.022 0.000 1.073 383 L CA 0.515 55.357 54.840 0.003 0.000 0.745 383 L CB -0.376 41.682 42.059 -0.003 0.000 0.894 383 L HN 0.193 nan 8.230 nan 0.000 0.432 384 L N -0.021 121.174 121.223 -0.046 0.000 2.079 384 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 384 L C 2.169 178.986 176.870 -0.089 0.000 1.081 384 L CA 1.854 56.673 54.840 -0.035 0.000 0.752 384 L CB -0.706 41.351 42.059 -0.004 0.000 0.896 384 L HN 0.320 nan 8.230 nan 0.000 0.433 385 N N -2.531 116.024 118.700 -0.243 0.000 2.513 385 N HA -0.043 4.697 4.740 -0.000 0.000 0.196 385 N C 1.589 176.930 175.510 -0.281 0.000 1.041 385 N CA 0.732 53.532 53.050 -0.418 0.000 0.916 385 N CB -0.135 37.660 38.487 -1.154 0.000 1.172 385 N HN 0.236 nan 8.380 nan 0.000 0.444 386 Y N 1.016 121.182 120.300 -0.223 0.000 2.583 386 Y HA 0.144 4.694 4.550 -0.000 0.000 0.293 386 Y C 1.956 177.807 175.900 -0.082 0.000 1.157 386 Y CA 0.578 58.598 58.100 -0.132 0.000 1.315 386 Y CB -0.278 38.027 38.460 -0.258 0.000 1.021 386 Y HN 0.275 nan 8.280 nan 0.000 0.536 387 G N -0.233 108.605 108.800 0.064 0.000 3.079 387 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.214 387 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.214 387 G C 1.033 175.947 174.900 0.024 0.000 1.335 387 G CA 0.315 45.441 45.100 0.043 0.000 0.822 387 G HN 0.352 nan 8.290 nan 0.000 0.545 388 R N 0.835 121.343 120.500 0.014 0.000 3.310 388 R HA 0.840 5.180 4.340 -0.000 0.000 0.214 388 R C -0.015 176.293 176.300 0.013 0.000 1.680 388 R CA -0.322 55.774 56.100 -0.006 0.000 0.927 388 R CB 0.242 30.521 30.300 -0.036 0.000 2.186 388 R HN 0.529 nan 8.270 nan 0.000 0.538 389 R N 0.319 120.813 120.500 -0.009 0.000 2.514 389 R HA 0.520 4.860 4.340 -0.000 0.000 0.301 389 R C -0.937 175.342 176.300 -0.034 0.000 0.962 389 R CA -0.489 55.648 56.100 0.061 0.000 0.882 389 R CB 0.933 31.220 30.300 -0.022 0.000 1.143 389 R HN 0.657 nan 8.270 nan 0.000 0.452 390 I N 4.173 124.776 120.570 0.056 0.000 2.328 390 I HA 0.239 4.409 4.170 -0.000 0.000 0.287 390 I C 0.029 175.939 176.117 -0.345 0.000 1.012 390 I CA -0.680 60.369 61.300 -0.418 0.000 1.195 390 I CB 1.703 39.025 38.000 -1.130 0.000 1.350 390 I HN 0.828 nan 8.210 nan 0.000 0.464 391 S N 6.183 121.701 115.700 -0.304 0.000 2.585 391 S HA 0.274 4.744 4.470 -0.000 0.000 0.273 391 S C 1.191 175.701 174.600 -0.150 0.000 1.339 391 S CA -0.702 57.386 58.200 -0.187 0.000 1.028 391 S CB 1.211 64.325 63.200 -0.144 0.000 0.906 391 S HN 0.576 nan 8.310 nan 0.000 0.528 392 L N 0.721 121.930 121.223 -0.023 0.000 2.083 392 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 392 L C 2.880 179.784 176.870 0.058 0.000 1.083 392 L CA 1.950 56.847 54.840 0.095 0.000 0.752 392 L CB -0.735 41.369 42.059 0.074 0.000 0.899 392 L HN 0.936 nan 8.230 nan 0.000 0.433 393 E N 0.541 120.723 120.200 -0.030 0.000 2.153 393 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 393 E C 2.047 178.640 176.600 -0.012 0.000 0.988 393 E CA 1.413 57.785 56.400 -0.047 0.000 0.811 393 E CB 0.116 29.770 29.700 -0.076 0.000 0.746 393 E HN 0.505 nan 8.360 nan 0.000 0.466 394 E N -0.145 120.027 120.200 -0.047 0.000 2.016 394 E HA -0.176 4.173 4.350 -0.000 0.000 0.190 394 E C 1.864 178.508 176.600 0.073 0.000 0.985 394 E CA 0.912 57.275 56.400 -0.063 0.000 0.802 394 E CB -0.440 29.132 29.700 -0.215 0.000 0.762 394 E HN 0.441 nan 8.360 nan 0.000 0.448 395 W N 1.767 123.053 121.300 -0.024 0.000 2.290 395 W HA -0.287 4.373 4.660 -0.000 0.000 0.323 395 W C 2.392 178.919 176.519 0.014 0.000 1.260 395 W CA 0.891 58.229 57.345 -0.012 0.000 1.266 395 W CB -0.292 29.170 29.460 0.004 0.000 1.149 395 W HN 0.316 nan 8.180 nan 0.000 0.482 396 D N -0.292 120.293 120.400 0.307 0.000 2.182 396 D HA -0.205 4.435 4.640 -0.000 0.000 0.201 396 D C 2.138 178.535 176.300 0.163 0.000 0.986 396 D CA 1.755 55.884 54.000 0.215 0.000 0.847 396 D CB -0.270 40.652 40.800 0.202 0.000 0.942 396 D HN 0.116 nan 8.370 nan 0.000 0.467 397 S N -0.135 115.643 115.700 0.131 0.000 2.368 397 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 397 S C 2.061 176.725 174.600 0.106 0.000 1.029 397 S CA 0.796 59.053 58.200 0.095 0.000 0.988 397 S CB -0.029 63.206 63.200 0.059 0.000 0.838 397 S HN 0.259 nan 8.310 nan 0.000 0.462 398 R N 0.343 120.931 120.500 0.146 0.000 2.081 398 R HA 0.098 4.438 4.340 -0.000 0.000 0.235 398 R C 2.289 178.662 176.300 0.122 0.000 1.131 398 R CA 1.708 57.898 56.100 0.150 0.000 0.960 398 R CB -0.478 29.968 30.300 0.242 0.000 0.856 398 R HN 0.459 nan 8.270 nan 0.000 0.436 399 I N 0.474 121.118 120.570 0.124 0.000 2.493 399 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 399 I C 1.745 177.907 176.117 0.076 0.000 1.160 399 I CA 1.077 62.426 61.300 0.081 0.000 1.445 399 I CB -0.063 37.977 38.000 0.067 0.000 1.086 399 I HN 0.103 nan 8.210 nan 0.000 0.433 400 S N 0.582 116.333 115.700 0.086 0.000 2.425 400 S HA 0.054 4.524 4.470 -0.000 0.000 0.225 400 S C 2.240 176.877 174.600 0.061 0.000 1.024 400 S CA 0.835 59.079 58.200 0.073 0.000 0.951 400 S CB -0.026 63.222 63.200 0.081 0.000 0.796 400 S HN 0.496 nan 8.310 nan 0.000 0.498 401 A N 1.472 124.330 122.820 0.064 0.000 2.024 401 A HA 0.047 4.367 4.320 -0.000 0.000 0.220 401 A C 1.122 178.735 177.584 0.049 0.000 1.164 401 A CA 0.702 52.772 52.037 0.054 0.000 0.643 401 A CB -0.593 18.442 19.000 0.058 0.000 0.806 401 A HN 0.296 nan 8.150 nan 0.000 0.451 402 V N 1.994 121.939 119.914 0.052 0.000 2.811 402 V HA 0.311 4.431 4.120 -0.000 0.000 0.302 402 V C 0.183 176.301 176.094 0.040 0.000 1.063 402 V CA 0.284 62.612 62.300 0.046 0.000 1.088 402 V CB 0.907 32.760 31.823 0.050 0.000 0.982 402 V HN 0.763 nan 8.190 nan 0.000 0.485 403 D N 2.562 122.983 120.400 0.034 0.000 2.825 403 D HA 0.437 5.077 4.640 -0.000 0.000 0.327 403 D C 0.559 176.875 176.300 0.026 0.000 1.277 403 D CA 0.063 54.080 54.000 0.029 0.000 0.950 403 D CB 1.726 42.541 40.800 0.025 0.000 1.438 403 D HN 0.474 nan 8.370 nan 0.000 0.526 404 A N 0.755 123.588 122.820 0.021 0.000 1.836 404 A HA -0.237 4.083 4.320 -0.000 0.000 0.215 404 A C 2.194 179.787 177.584 0.014 0.000 1.214 404 A CA 3.099 55.147 52.037 0.018 0.000 0.636 404 A CB -1.101 17.907 19.000 0.014 0.000 0.847 404 A HN 0.663 nan 8.150 nan 0.000 0.451 405 R N -0.723 119.784 120.500 0.011 0.000 2.196 405 R HA -0.249 4.091 4.340 -0.000 0.000 0.259 405 R C 2.170 178.474 176.300 0.007 0.000 1.154 405 R CA 2.585 58.689 56.100 0.006 0.000 0.976 405 R CB -0.626 29.677 30.300 0.006 0.000 0.888 405 R HN 0.655 nan 8.270 nan 0.000 0.453 406 M N -1.012 118.597 119.600 0.014 0.000 2.099 406 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 406 M C 1.852 178.162 176.300 0.016 0.000 1.067 406 M CA 1.789 57.100 55.300 0.018 0.000 1.124 406 M CB -0.001 32.615 32.600 0.027 0.000 1.353 406 M HN 0.126 nan 8.290 nan 0.000 0.410 407 V N 0.767 120.692 119.914 0.018 0.000 2.255 407 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 407 V C 2.381 178.476 176.094 0.002 0.000 1.051 407 V CA 2.105 64.414 62.300 0.016 0.000 1.018 407 V CB -0.904 30.935 31.823 0.027 0.000 0.641 407 V HN 0.490 nan 8.190 nan 0.000 0.445 408 R N -0.047 120.454 120.500 0.001 0.000 2.080 408 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 408 R C 2.114 178.400 176.300 -0.023 0.000 1.137 408 R CA 1.927 58.022 56.100 -0.009 0.000 0.943 408 R CB -0.692 29.603 30.300 -0.009 0.000 0.846 408 R HN 0.564 nan 8.270 nan 0.000 0.431 409 D N 0.101 120.489 120.400 -0.019 0.000 2.182 409 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 409 D C 1.915 178.203 176.300 -0.020 0.000 0.986 409 D CA 1.086 55.070 54.000 -0.026 0.000 0.847 409 D CB 0.084 40.875 40.800 -0.016 0.000 0.942 409 D HN 0.087 nan 8.370 nan 0.000 0.467 410 V N 0.356 120.269 119.914 -0.001 0.000 2.379 410 V HA -0.158 3.962 4.120 -0.000 0.000 0.243 410 V C 2.709 178.810 176.094 0.012 0.000 1.035 410 V CA 0.836 63.157 62.300 0.036 0.000 1.035 410 V CB -0.415 31.430 31.823 0.037 0.000 0.673 410 V HN 0.245 nan 8.190 nan 0.000 0.457 411 C N 0.120 119.380 119.300 -0.067 0.000 2.425 411 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 411 C C 3.163 178.080 174.990 -0.121 0.000 1.280 411 C CA 1.501 60.418 59.018 -0.168 0.000 1.744 411 C CB -1.036 26.619 27.740 -0.141 0.000 1.989 411 C HN 0.588 nan 8.230 nan 0.000 0.491 412 S N 0.081 115.746 115.700 -0.058 0.000 2.382 412 S HA -0.188 4.281 4.470 -0.000 0.000 0.228 412 S C 1.930 176.496 174.600 -0.056 0.000 1.027 412 S CA 1.228 59.409 58.200 -0.031 0.000 0.991 412 S CB -0.273 62.878 63.200 -0.082 0.000 0.823 412 S HN 0.674 nan 8.310 nan 0.000 0.469 413 K N -0.090 120.252 120.400 -0.096 0.000 2.026 413 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 413 K C 1.300 177.680 176.600 -0.366 0.000 1.048 413 K CA 1.433 57.589 56.287 -0.219 0.000 0.929 413 K CB -0.130 32.225 32.500 -0.241 0.000 0.713 413 K HN 0.413 nan 8.250 nan 0.000 0.439 414 Y N -0.575 119.575 120.300 -0.251 0.000 2.497 414 Y HA 0.177 4.727 4.550 -0.000 0.000 0.265 414 Y C 1.656 177.329 175.900 -0.378 0.000 1.111 414 Y CA 0.066 57.967 58.100 -0.332 0.000 1.288 414 Y CB 0.430 38.603 38.460 -0.478 0.000 1.082 414 Y HN -0.005 nan 8.280 nan 0.000 0.536 415 I N -2.475 117.951 120.570 -0.239 0.000 3.136 415 I HA -0.070 4.100 4.170 -0.000 0.000 0.262 415 I C 0.192 176.268 176.117 -0.069 0.000 1.132 415 I CA -0.105 61.018 61.300 -0.295 0.000 1.450 415 I CB -0.108 37.581 38.000 -0.519 0.000 1.315 415 I HN -0.120 nan 8.210 nan 0.000 0.460 416 Y N 3.795 124.040 120.300 -0.092 0.000 2.802 416 Y HA -0.172 4.378 4.550 -0.000 0.000 0.333 416 Y C 0.781 176.696 175.900 0.026 0.000 1.244 416 Y CA 0.635 58.739 58.100 0.007 0.000 1.558 416 Y CB -0.109 38.356 38.460 0.008 0.000 1.233 416 Y HN 0.207 nan 8.280 nan 0.000 0.547 417 D N 2.226 122.483 120.400 -0.238 0.000 2.911 417 D HA -0.226 4.414 4.640 -0.000 0.000 0.227 417 D C -0.676 175.628 176.300 0.007 0.000 1.164 417 D CA 0.708 54.648 54.000 -0.100 0.000 0.782 417 D CB -0.473 40.286 40.800 -0.067 0.000 1.094 417 D HN 0.355 nan 8.370 nan 0.000 0.425 418 K N -0.333 120.084 120.400 0.028 0.000 2.087 418 K HA 0.431 4.751 4.320 -0.000 0.000 0.255 418 K C 0.104 176.781 176.600 0.129 0.000 0.988 418 K CA -0.447 55.877 56.287 0.061 0.000 0.915 418 K CB 1.271 33.787 32.500 0.028 0.000 1.043 418 K HN 0.105 nan 8.250 nan 0.000 0.457 419 C N 4.515 123.922 119.300 0.179 0.000 2.256 419 C HA 0.278 4.738 4.460 -0.000 0.000 0.333 419 C C -1.514 173.680 174.990 0.341 0.000 1.183 419 C CA -1.216 57.960 59.018 0.264 0.000 1.692 419 C CB -0.310 27.570 27.740 0.233 0.000 2.274 419 C HN 0.551 nan 8.230 nan 0.000 0.509 420 P HA 0.427 nan 4.420 nan 0.000 0.276 420 P C -0.855 176.632 177.300 0.312 0.000 1.261 420 P CA -0.088 63.215 63.100 0.338 0.000 0.800 420 P CB 1.123 32.968 31.700 0.242 0.000 1.066 421 A N 1.146 124.100 122.820 0.223 0.000 2.330 421 A HA 0.629 4.949 4.320 -0.000 0.000 0.327 421 A C -0.963 176.656 177.584 0.058 0.000 1.155 421 A CA -0.591 51.477 52.037 0.053 0.000 0.803 421 A CB 0.406 19.332 19.000 -0.122 0.000 1.208 421 A HN 0.542 nan 8.150 nan 0.000 0.477 422 L N 1.874 123.127 121.223 0.050 0.000 2.381 422 L HA 0.887 5.227 4.340 -0.000 0.000 0.268 422 L C -0.272 176.581 176.870 -0.029 0.000 0.997 422 L CA -0.135 54.709 54.840 0.007 0.000 0.818 422 L CB 2.019 44.116 42.059 0.063 0.000 1.310 422 L HN 0.996 nan 8.230 nan 0.000 0.416 423 A N 3.851 126.635 122.820 -0.059 0.000 2.375 423 A HA 0.934 5.254 4.320 -0.000 0.000 0.295 423 A C -1.211 176.348 177.584 -0.041 0.000 1.066 423 A CA 0.037 52.048 52.037 -0.044 0.000 0.722 423 A CB 1.253 20.234 19.000 -0.031 0.000 1.206 423 A HN 1.146 nan 8.150 nan 0.000 0.435 424 A N 1.808 124.619 122.820 -0.014 0.000 2.371 424 A HA 0.824 5.144 4.320 -0.000 0.000 0.311 424 A C -0.969 176.645 177.584 0.049 0.000 1.068 424 A CA -0.544 51.497 52.037 0.006 0.000 0.744 424 A CB 1.480 20.482 19.000 0.004 0.000 1.239 424 A HN 1.402 nan 8.150 nan 0.000 0.435 425 V N 1.309 121.276 119.914 0.089 0.000 2.760 425 V HA 0.874 4.994 4.120 -0.000 0.000 0.309 425 V C 0.642 176.805 176.094 0.115 0.000 1.077 425 V CA 0.487 62.854 62.300 0.113 0.000 0.910 425 V CB 1.086 32.986 31.823 0.127 0.000 1.008 425 V HN 2.397 nan 8.190 nan 0.000 0.424 426 G N 5.180 114.035 108.800 0.093 0.000 2.416 426 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.203 426 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.203 426 G C -2.831 172.113 174.900 0.074 0.000 1.227 426 G CA -0.183 44.973 45.100 0.092 0.000 1.041 426 G HN 0.637 nan 8.290 nan 0.000 0.546 427 P HA 0.254 nan 4.420 nan 0.000 0.218 427 P C 1.177 178.517 177.300 0.066 0.000 1.793 427 P CA -0.009 63.129 63.100 0.062 0.000 0.941 427 P CB -1.009 30.729 31.700 0.063 0.000 1.919 428 I N -2.666 117.941 120.570 0.062 0.000 3.609 428 I HA 0.086 4.256 4.170 -0.000 0.000 0.305 428 I C 1.465 177.612 176.117 0.050 0.000 1.239 428 I CA 0.049 61.387 61.300 0.063 0.000 1.191 428 I CB -0.642 37.392 38.000 0.056 0.000 1.020 428 I HN 0.008 nan 8.210 nan 0.000 0.471 429 E N 1.662 121.887 120.200 0.042 0.000 2.077 429 E HA -0.304 4.046 4.350 -0.000 0.000 0.193 429 E C 2.159 178.777 176.600 0.030 0.000 0.989 429 E CA 1.357 57.775 56.400 0.031 0.000 0.800 429 E CB -0.045 29.669 29.700 0.025 0.000 0.746 429 E HN 0.747 nan 8.360 nan 0.000 0.452 430 Q N 0.223 120.044 119.800 0.036 0.000 2.226 430 Q HA -0.106 4.233 4.340 -0.000 0.000 0.204 430 Q C 0.646 176.667 176.000 0.034 0.000 0.975 430 Q CA 0.475 56.295 55.803 0.028 0.000 0.866 430 Q CB -0.016 28.740 28.738 0.029 0.000 0.915 430 Q HN 0.258 nan 8.270 nan 0.000 0.440 431 L N 0.959 122.215 121.223 0.056 0.000 2.349 431 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 431 L C -1.105 175.791 176.870 0.044 0.000 1.115 431 L CA -0.088 54.791 54.840 0.065 0.000 0.820 431 L CB 0.910 43.027 42.059 0.097 0.000 1.135 431 L HN 0.135 nan 8.230 nan 0.000 0.445 432 L N 3.496 124.739 121.223 0.034 0.000 2.775 432 L HA 0.437 4.777 4.340 -0.000 0.000 0.263 432 L C -1.580 175.305 176.870 0.024 0.000 1.017 432 L CA -0.494 54.363 54.840 0.028 0.000 0.891 432 L CB 1.760 43.831 42.059 0.020 0.000 1.482 432 L HN 0.878 nan 8.230 nan 0.000 0.410 433 D N 0.772 121.195 120.400 0.038 0.000 7.409 433 D HA -0.292 4.348 4.640 -0.000 0.000 0.261 433 D C -0.023 176.313 176.300 0.060 0.000 2.013 433 D CA 1.159 55.192 54.000 0.055 0.000 1.856 433 D CB -0.094 40.727 40.800 0.036 0.000 0.826 433 D HN 0.559 nan 8.370 nan 0.000 0.520 434 Y N 4.763 125.065 120.300 0.005 0.000 2.181 434 Y HA -0.174 4.375 4.550 -0.000 0.000 0.288 434 Y C 2.120 178.032 175.900 0.021 0.000 1.146 434 Y CA 2.220 60.325 58.100 0.007 0.000 1.164 434 Y CB -0.154 38.303 38.460 -0.004 0.000 0.982 434 Y HN 0.521 nan 8.280 nan 0.000 0.515 435 N N 0.186 118.974 118.700 0.147 0.000 2.184 435 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 435 N C 1.773 177.282 175.510 -0.001 0.000 1.011 435 N CA 1.403 54.509 53.050 0.094 0.000 0.867 435 N CB -0.154 38.390 38.487 0.096 0.000 0.993 435 N HN 0.388 nan 8.380 nan 0.000 0.433 436 R N 0.920 121.402 120.500 -0.029 0.000 2.052 436 R HA 0.114 4.454 4.340 -0.000 0.000 0.226 436 R C 2.471 178.713 176.300 -0.096 0.000 1.145 436 R CA 0.351 56.426 56.100 -0.042 0.000 0.952 436 R CB -1.126 29.161 30.300 -0.023 0.000 0.847 436 R HN 0.258 nan 8.270 nan 0.000 0.431 437 I N 1.125 121.608 120.570 -0.145 0.000 2.236 437 I HA -0.347 3.823 4.170 -0.000 0.000 0.249 437 I C 2.675 178.650 176.117 -0.237 0.000 1.102 437 I CA 1.513 62.700 61.300 -0.188 0.000 1.365 437 I CB -0.274 37.571 38.000 -0.257 0.000 1.051 437 I HN 0.077 nan 8.210 nan 0.000 0.420 438 R N 1.049 121.343 120.500 -0.343 0.000 2.081 438 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 438 R C 2.097 178.375 176.300 -0.037 0.000 1.131 438 R CA 1.969 57.939 56.100 -0.217 0.000 0.960 438 R CB -0.600 29.613 30.300 -0.146 0.000 0.856 438 R HN 0.184 nan 8.270 nan 0.000 0.436 439 S N -0.613 115.051 115.700 -0.060 0.000 2.555 439 S HA 0.054 4.523 4.470 -0.000 0.000 0.230 439 S C 1.425 175.748 174.600 -0.462 0.000 0.978 439 S CA 0.763 58.847 58.200 -0.193 0.000 0.934 439 S CB 0.203 63.342 63.200 -0.103 0.000 0.766 439 S HN 0.645 nan 8.310 nan 0.000 0.533 440 G N 0.656 109.322 108.800 -0.223 0.000 2.920 440 G HA2 0.033 3.993 3.960 -0.000 0.000 0.208 440 G HA3 0.033 3.993 3.960 -0.000 0.000 0.208 440 G C 0.908 175.729 174.900 -0.131 0.000 1.159 440 G CA -0.030 44.968 45.100 -0.171 0.000 0.784 440 G HN 0.363 nan 8.290 nan 0.000 0.535 441 M N 0.515 120.041 119.600 -0.123 0.000 2.568 441 M HA 0.290 4.770 4.480 -0.000 0.000 0.226 441 M C -0.422 175.778 176.300 -0.167 0.000 1.148 441 M CA -0.121 55.166 55.300 -0.022 0.000 1.007 441 M CB -1.149 31.493 32.600 0.069 0.000 1.651 441 M HN 0.467 nan 8.290 nan 0.000 0.488 442 Y N -4.170 115.980 120.300 -0.250 0.000 2.558 442 Y HA 0.492 5.042 4.550 -0.000 0.000 0.333 442 Y C -0.966 175.038 175.900 0.173 0.000 1.125 442 Y CA -2.092 55.766 58.100 -0.403 0.000 1.039 442 Y CB 0.269 38.398 38.460 -0.550 0.000 1.331 442 Y HN 0.260 nan 8.280 nan 0.000 0.456 443 W N 3.264 124.717 121.300 0.255 0.000 3.089 443 W HA 0.132 4.792 4.660 -0.000 0.000 0.456 443 W C -1.355 175.222 176.519 0.095 0.000 1.836 443 W CA 0.601 58.076 57.345 0.216 0.000 0.462 443 W CB -1.134 28.424 29.460 0.164 0.000 2.860 443 W HN 1.378 nan 8.180 nan 0.000 0.423 444 I N 0.000 120.588 120.570 0.031 0.000 2.984 444 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 444 I CA 0.000 61.214 61.300 -0.143 0.000 1.566 444 I CB 0.000 nan 38.000 nan 0.000 1.214 444 I HN 0.000 nan 8.210 nan 0.000 0.494