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 3h1j_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 0.000 177.608 177.584 0.040 0.000 1.274 2 A CA 0.000 52.052 52.037 0.024 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 T N -1.423 113.159 114.554 0.047 0.000 2.860 3 T HA -0.073 4.277 4.350 -0.000 0.000 0.295 3 T C 1.029 175.793 174.700 0.106 0.000 1.041 3 T CA 1.087 63.234 62.100 0.079 0.000 1.132 3 T CB 0.023 68.933 68.868 0.069 0.000 1.072 3 T HN 1.371 nan 8.240 nan 0.000 0.504 4 Y N 4.137 124.442 120.300 0.008 0.000 2.029 4 Y HA -0.323 4.227 4.550 -0.000 0.000 0.269 4 Y C 2.574 178.480 175.900 0.010 0.000 1.201 4 Y CA 2.704 60.810 58.100 0.010 0.000 1.115 4 Y CB -1.390 37.077 38.460 0.013 0.000 0.945 4 Y HN 0.965 nan 8.280 nan 0.000 0.497 5 A N 0.428 123.148 122.820 -0.166 0.000 1.894 5 A HA -0.423 3.897 4.320 -0.000 0.000 0.220 5 A C 2.115 179.576 177.584 -0.205 0.000 1.237 5 A CA 2.946 54.824 52.037 -0.265 0.000 0.660 5 A CB -1.217 17.735 19.000 -0.080 0.000 0.835 5 A HN 0.790 nan 8.150 nan 0.000 0.461 6 Q N -1.123 118.619 119.800 -0.097 0.000 2.050 6 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 6 Q C 2.299 178.256 176.000 -0.072 0.000 0.980 6 Q CA 2.125 57.887 55.803 -0.068 0.000 0.840 6 Q CB -0.755 27.966 28.738 -0.029 0.000 0.898 6 Q HN 0.919 nan 8.270 nan 0.000 0.424 7 T N 0.036 114.556 114.554 -0.056 0.000 2.822 7 T HA -0.164 4.186 4.350 -0.000 0.000 0.270 7 T C 1.843 176.502 174.700 -0.069 0.000 1.064 7 T CA 0.983 63.062 62.100 -0.035 0.000 1.131 7 T CB -0.336 68.541 68.868 0.016 0.000 0.858 7 T HN 0.138 nan 8.240 nan 0.000 0.483 8 L N 1.315 122.449 121.223 -0.148 0.000 2.023 8 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 8 L C 3.104 179.910 176.870 -0.107 0.000 1.073 8 L CA 1.718 56.463 54.840 -0.158 0.000 0.745 8 L CB -0.625 41.263 42.059 -0.286 0.000 0.900 8 L HN 0.489 nan 8.230 nan 0.000 0.435 9 Q N -0.898 118.839 119.800 -0.105 0.000 2.515 9 Q HA -0.100 4.240 4.340 -0.000 0.000 0.212 9 Q C 0.971 176.936 176.000 -0.058 0.000 0.970 9 Q CA 0.912 56.669 55.803 -0.077 0.000 0.941 9 Q CB -0.258 28.437 28.738 -0.071 0.000 0.998 9 Q HN 0.447 nan 8.270 nan 0.000 0.518 10 N N 0.765 119.433 118.700 -0.054 0.000 2.432 10 N HA 0.195 4.935 4.740 -0.000 0.000 0.174 10 N C -0.029 175.459 175.510 -0.036 0.000 1.037 10 N CA -0.084 52.943 53.050 -0.039 0.000 0.892 10 N CB 0.391 38.860 38.487 -0.030 0.000 1.049 10 N HN 0.183 nan 8.380 nan 0.000 0.442 11 I N 3.635 124.182 120.570 -0.040 0.000 2.906 11 I HA -0.036 4.134 4.170 -0.000 0.000 0.301 11 I C -1.752 174.339 176.117 -0.043 0.000 1.221 11 I CA -1.083 60.194 61.300 -0.037 0.000 1.435 11 I CB -0.172 37.805 38.000 -0.038 0.000 1.345 11 I HN 0.052 nan 8.210 nan 0.000 0.558 12 P HA -0.067 nan 4.420 nan 0.000 0.265 12 P C -0.225 177.040 177.300 -0.059 0.000 1.187 12 P CA 0.062 63.136 63.100 -0.044 0.000 0.766 12 P CB 0.593 32.270 31.700 -0.038 0.000 0.820 13 E N 1.270 121.432 120.200 -0.063 0.000 2.404 13 E HA 0.076 4.426 4.350 -0.000 0.000 0.261 13 E C -0.500 176.040 176.600 -0.101 0.000 1.074 13 E CA -0.177 56.176 56.400 -0.078 0.000 0.917 13 E CB 0.408 30.064 29.700 -0.072 0.000 0.965 13 E HN 0.326 nan 8.360 nan 0.000 0.433 14 T N 4.367 118.852 114.554 -0.115 0.000 2.749 14 T HA 0.205 4.555 4.350 -0.000 0.000 0.295 14 T C -0.247 174.340 174.700 -0.188 0.000 0.936 14 T CA -0.660 61.352 62.100 -0.147 0.000 1.060 14 T CB 0.330 69.117 68.868 -0.135 0.000 0.904 14 T HN 0.347 nan 8.240 nan 0.000 0.500 15 N N 2.255 120.768 118.700 -0.313 0.000 2.498 15 N HA 0.531 5.270 4.740 -0.000 0.000 0.287 15 N C -0.817 174.422 175.510 -0.451 0.000 1.097 15 N CA -0.333 52.443 53.050 -0.457 0.000 0.973 15 N CB 1.783 39.790 38.487 -0.800 0.000 1.153 15 N HN 0.272 nan 8.380 nan 0.000 0.472 16 V N 0.529 120.333 119.914 -0.183 0.000 2.686 16 V HA 0.556 4.676 4.120 -0.000 0.000 0.306 16 V C -0.358 175.812 176.094 0.128 0.000 1.065 16 V CA -0.855 61.444 62.300 -0.001 0.000 0.894 16 V CB 1.850 33.664 31.823 -0.015 0.000 1.004 16 V HN 0.842 nan 8.190 nan 0.000 0.424 17 T N -0.366 114.303 114.554 0.191 0.000 2.952 17 T HA 0.662 5.011 4.350 -0.000 0.000 0.305 17 T C -0.516 174.231 174.700 0.077 0.000 1.064 17 T CA -0.715 61.466 62.100 0.134 0.000 1.008 17 T CB 1.806 70.759 68.868 0.143 0.000 1.078 17 T HN 0.554 nan 8.240 nan 0.000 0.459 18 T N 3.423 118.006 114.554 0.048 0.000 2.867 18 T HA 0.632 4.982 4.350 -0.000 0.000 0.282 18 T C 0.242 174.957 174.700 0.024 0.000 1.000 18 T CA -0.853 61.266 62.100 0.031 0.000 1.042 18 T CB 0.874 69.756 68.868 0.024 0.000 0.973 18 T HN 0.528 nan 8.240 nan 0.000 0.465 19 L N 1.535 122.770 121.223 0.020 0.000 2.431 19 L HA 0.371 4.711 4.340 -0.000 0.000 0.260 19 L C 1.013 177.888 176.870 0.009 0.000 1.098 19 L CA -0.972 53.879 54.840 0.019 0.000 0.800 19 L CB 0.604 42.682 42.059 0.032 0.000 1.210 19 L HN 0.577 nan 8.230 nan 0.000 0.465 20 D N 0.219 120.620 120.400 0.002 0.000 2.263 20 D HA -0.147 4.493 4.640 -0.000 0.000 0.208 20 D C 1.515 177.805 176.300 -0.017 0.000 0.971 20 D CA 0.962 54.956 54.000 -0.011 0.000 0.867 20 D CB -0.168 40.617 40.800 -0.025 0.000 0.929 20 D HN 0.538 nan 8.370 nan 0.000 0.492 21 N N -0.231 118.464 118.700 -0.007 0.000 2.416 21 N HA -0.030 4.710 4.740 -0.000 0.000 0.177 21 N C 1.547 177.057 175.510 0.000 0.000 1.036 21 N CA 1.377 54.423 53.050 -0.007 0.000 0.901 21 N CB 0.235 38.731 38.487 0.014 0.000 0.976 21 N HN 0.262 nan 8.380 nan 0.000 0.444 22 G N -0.124 108.677 108.800 0.002 0.000 2.380 22 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.197 22 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.197 22 G C -0.273 174.624 174.900 -0.006 0.000 1.001 22 G CA -0.021 45.080 45.100 0.003 0.000 0.668 22 G HN 0.380 nan 8.290 nan 0.000 0.483 23 L N 2.194 123.406 121.223 -0.018 0.000 2.559 23 L HA 0.501 4.841 4.340 -0.000 0.000 0.282 23 L C 0.679 177.534 176.870 -0.026 0.000 1.232 23 L CA 0.577 55.386 54.840 -0.053 0.000 0.885 23 L CB 0.242 42.246 42.059 -0.093 0.000 1.131 23 L HN 0.316 nan 8.230 nan 0.000 0.498 24 R N 4.059 124.541 120.500 -0.029 0.000 2.360 24 R HA 0.556 4.896 4.340 -0.000 0.000 0.318 24 R C -1.302 175.009 176.300 0.018 0.000 0.950 24 R CA -0.840 55.263 56.100 0.005 0.000 0.837 24 R CB 1.588 31.894 30.300 0.010 0.000 1.165 24 R HN 0.452 nan 8.270 nan 0.000 0.458 25 V N 2.340 122.289 119.914 0.059 0.000 2.427 25 V HA 0.759 4.879 4.120 -0.000 0.000 0.286 25 V C 0.008 176.211 176.094 0.183 0.000 1.034 25 V CA -0.608 61.759 62.300 0.110 0.000 0.893 25 V CB 1.421 33.312 31.823 0.112 0.000 0.982 25 V HN 0.928 nan 8.190 nan 0.000 0.452 26 A N 3.881 126.788 122.820 0.145 0.000 2.556 26 A HA 1.025 5.344 4.320 -0.000 0.000 0.294 26 A C -0.442 177.161 177.584 0.032 0.000 1.091 26 A CA -0.175 51.896 52.037 0.056 0.000 0.704 26 A CB 2.256 21.242 19.000 -0.023 0.000 1.300 26 A HN 1.371 nan 8.150 nan 0.000 0.406 27 S N -0.131 115.513 115.700 -0.093 0.000 2.578 27 S HA 0.621 5.091 4.470 -0.000 0.000 0.272 27 S C -1.252 173.280 174.600 -0.113 0.000 1.145 27 S CA -0.565 57.606 58.200 -0.050 0.000 0.835 27 S CB 1.436 64.686 63.200 0.084 0.000 1.104 27 S HN 1.123 nan 8.310 nan 0.000 0.458 28 E N 0.485 120.643 120.200 -0.071 0.000 2.220 28 E HA 0.370 4.720 4.350 -0.000 0.000 0.256 28 E C -1.014 175.563 176.600 -0.038 0.000 0.881 28 E CA -0.342 56.014 56.400 -0.074 0.000 0.766 28 E CB 1.350 31.001 29.700 -0.082 0.000 1.187 28 E HN 0.658 nan 8.360 nan 0.000 0.419 29 E N 3.024 123.206 120.200 -0.030 0.000 2.223 29 E HA 0.193 4.543 4.350 -0.000 0.000 0.282 29 E C -0.888 175.706 176.600 -0.011 0.000 1.046 29 E CA -0.188 56.207 56.400 -0.008 0.000 0.857 29 E CB 0.883 30.585 29.700 0.004 0.000 1.055 29 E HN 0.544 nan 8.360 nan 0.000 0.409 30 S N 1.844 117.541 115.700 -0.006 0.000 2.671 30 S HA 0.253 4.723 4.470 -0.000 0.000 0.299 30 S C 0.744 175.343 174.600 -0.003 0.000 1.116 30 S CA -0.178 58.018 58.200 -0.007 0.000 0.912 30 S CB 1.537 64.732 63.200 -0.008 0.000 1.130 30 S HN 0.463 nan 8.310 nan 0.000 0.501 31 S N -0.340 115.358 115.700 -0.003 0.000 2.522 31 S HA 0.050 4.520 4.470 -0.000 0.000 0.227 31 S C 0.709 175.308 174.600 -0.002 0.000 0.986 31 S CA 0.182 58.381 58.200 -0.002 0.000 0.929 31 S CB -0.672 62.527 63.200 -0.002 0.000 0.769 31 S HN 0.768 nan 8.310 nan 0.000 0.529 32 Q N 3.415 123.214 119.800 -0.002 0.000 2.549 32 Q HA 0.043 4.383 4.340 -0.000 0.000 0.347 32 Q C -1.298 174.699 176.000 -0.005 0.000 1.081 32 Q CA -0.647 55.154 55.803 -0.003 0.000 1.093 32 Q CB 0.696 29.433 28.738 -0.002 0.000 1.067 32 Q HN 0.248 nan 8.270 nan 0.000 0.398 33 P HA -0.077 nan 4.420 nan 0.000 0.222 33 P C 0.197 177.488 177.300 -0.016 0.000 1.153 33 P CA 0.755 63.849 63.100 -0.011 0.000 0.798 33 P CB 0.373 32.066 31.700 -0.012 0.000 0.796 34 T N -0.846 113.699 114.554 -0.016 0.000 2.936 34 T HA 0.555 4.905 4.350 -0.000 0.000 0.282 34 T C -0.106 174.586 174.700 -0.012 0.000 1.003 34 T CA -0.428 61.658 62.100 -0.023 0.000 1.005 34 T CB 0.948 69.799 68.868 -0.028 0.000 1.097 34 T HN 0.336 nan 8.240 nan 0.000 0.532 35 C N 0.204 119.497 119.300 -0.011 0.000 3.276 35 C HA 0.909 5.369 4.460 -0.000 0.000 0.370 35 C C -0.958 174.046 174.990 0.024 0.000 1.624 35 C CA -0.638 58.385 59.018 0.007 0.000 1.179 35 C CB 0.980 28.726 27.740 0.010 0.000 1.909 35 C HN 0.896 nan 8.230 nan 0.000 0.434 36 T N 0.987 115.571 114.554 0.051 0.000 3.032 36 T HA 0.703 5.053 4.350 -0.000 0.000 0.312 36 T C -0.873 173.903 174.700 0.127 0.000 1.078 36 T CA -0.219 61.941 62.100 0.099 0.000 1.028 36 T CB 1.424 70.363 68.868 0.120 0.000 1.091 36 T HN 2.086 nan 8.240 nan 0.000 0.457 37 V N -0.275 119.728 119.914 0.149 0.000 2.888 37 V HA 1.102 5.222 4.120 -0.000 0.000 0.309 37 V C -0.308 175.910 176.094 0.208 0.000 1.114 37 V CA -0.494 61.914 62.300 0.180 0.000 0.940 37 V CB 1.603 33.490 31.823 0.107 0.000 1.021 37 V HN 1.275 nan 8.190 nan 0.000 0.426 38 G N 0.769 109.739 108.800 0.282 0.000 2.576 38 G HA2 0.595 4.555 3.960 -0.000 0.000 0.290 38 G HA3 0.595 4.555 3.960 -0.000 0.000 0.290 38 G C -1.791 173.172 174.900 0.105 0.000 1.442 38 G CA -0.176 44.994 45.100 0.116 0.000 0.792 38 G HN 1.660 nan 8.290 nan 0.000 0.491 39 V N 1.444 121.332 119.914 -0.044 0.000 2.347 39 V HA 0.592 4.712 4.120 -0.000 0.000 0.280 39 V C -0.862 175.105 176.094 -0.212 0.000 1.021 39 V CA -0.943 61.340 62.300 -0.027 0.000 0.847 39 V CB 0.735 32.540 31.823 -0.030 0.000 0.990 39 V HN 0.630 nan 8.190 nan 0.000 0.444 40 W N 8.100 129.365 121.300 -0.060 0.000 2.316 40 W HA 0.449 5.109 4.660 -0.000 0.000 0.339 40 W C -0.115 176.331 176.519 -0.122 0.000 1.002 40 W CA -0.535 56.750 57.345 -0.100 0.000 1.465 40 W CB 1.149 30.572 29.460 -0.062 0.000 1.300 40 W HN 0.499 nan 8.180 nan 0.000 0.378 41 I N 1.997 122.509 120.570 -0.097 0.000 2.638 41 I HA 0.204 4.374 4.170 -0.000 0.000 0.286 41 I C 1.382 177.486 176.117 -0.022 0.000 1.088 41 I CA -0.051 61.189 61.300 -0.101 0.000 1.397 41 I CB 0.706 38.556 38.000 -0.251 0.000 1.414 41 I HN 0.367 nan 8.210 nan 0.000 0.566 42 G N 4.527 113.313 108.800 -0.024 0.000 3.714 42 G HA2 0.589 4.549 3.960 -0.000 0.000 0.276 42 G HA3 0.589 4.549 3.960 -0.000 0.000 0.276 42 G C -0.180 174.578 174.900 -0.237 0.000 1.058 42 G CA -0.086 45.011 45.100 -0.005 0.000 1.700 42 G HN 0.762 nan 8.290 nan 0.000 0.605 43 A N -0.121 122.587 122.820 -0.186 0.000 2.556 43 A HA 1.040 5.360 4.320 -0.000 0.000 0.294 43 A C 0.096 177.732 177.584 0.086 0.000 1.091 43 A CA -0.132 51.661 52.037 -0.406 0.000 0.704 43 A CB 1.877 20.749 19.000 -0.213 0.000 1.300 43 A HN 1.463 nan 8.150 nan 0.000 0.406 44 G N -1.004 107.965 108.800 0.281 0.000 2.494 44 G HA2 0.522 4.482 3.960 -0.000 0.000 0.308 44 G HA3 0.522 4.482 3.960 -0.000 0.000 0.308 44 G C 0.681 175.739 174.900 0.263 0.000 1.263 44 G CA 0.648 45.929 45.100 0.302 0.000 0.840 44 G HN 1.649 nan 8.290 nan 0.000 0.479 45 S N -0.692 115.097 115.700 0.148 0.000 2.481 45 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 45 S C 1.939 176.566 174.600 0.046 0.000 0.996 45 S CA 1.328 59.570 58.200 0.070 0.000 0.942 45 S CB -0.059 63.145 63.200 0.006 0.000 0.768 45 S HN 0.610 nan 8.310 nan 0.000 0.520 46 R N -0.142 120.375 120.500 0.028 0.000 2.148 46 R HA 0.006 4.346 4.340 -0.000 0.000 0.223 46 R C 1.235 177.448 176.300 -0.145 0.000 1.088 46 R CA 1.008 57.037 56.100 -0.119 0.000 0.985 46 R CB -0.254 29.891 30.300 -0.258 0.000 0.880 46 R HN 0.535 nan 8.270 nan 0.000 0.451 47 Y N 0.842 121.137 120.300 -0.008 0.000 2.475 47 Y HA 0.084 4.633 4.550 -0.000 0.000 0.289 47 Y C 0.357 176.288 175.900 0.053 0.000 1.121 47 Y CA 0.270 58.371 58.100 0.001 0.000 1.257 47 Y CB 0.172 38.533 38.460 -0.165 0.000 1.026 47 Y HN 0.070 nan 8.280 nan 0.000 0.555 48 E N 1.354 121.665 120.200 0.184 0.000 2.374 48 E HA 0.098 4.448 4.350 -0.000 0.000 0.260 48 E C -0.238 176.427 176.600 0.108 0.000 1.101 48 E CA -0.323 56.178 56.400 0.168 0.000 0.907 48 E CB 0.535 30.292 29.700 0.095 0.000 1.014 48 E HN 0.461 nan 8.360 nan 0.000 0.427 49 N N 0.230 118.993 118.700 0.106 0.000 2.776 49 N HA 0.054 4.794 4.740 -0.000 0.000 0.319 49 N C 0.767 176.308 175.510 0.052 0.000 1.316 49 N CA -0.719 52.372 53.050 0.069 0.000 0.890 49 N CB 0.776 39.307 38.487 0.074 0.000 1.165 49 N HN 0.420 nan 8.380 nan 0.000 0.596 50 E N 0.532 120.757 120.200 0.041 0.000 2.150 50 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 50 E C 1.201 177.824 176.600 0.039 0.000 0.985 50 E CA 1.356 57.776 56.400 0.034 0.000 0.814 50 E CB -0.005 29.712 29.700 0.028 0.000 0.752 50 E HN 0.534 nan 8.360 nan 0.000 0.466 51 K N 0.506 120.932 120.400 0.043 0.000 2.228 51 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 51 K C 1.349 177.979 176.600 0.050 0.000 1.051 51 K CA 1.211 57.525 56.287 0.044 0.000 0.960 51 K CB 0.067 32.591 32.500 0.039 0.000 0.743 51 K HN 0.140 nan 8.250 nan 0.000 0.458 52 N N -0.174 118.560 118.700 0.056 0.000 2.282 52 N HA -0.070 4.670 4.740 -0.000 0.000 0.240 52 N C -0.715 174.814 175.510 0.033 0.000 1.182 52 N CA -0.174 52.907 53.050 0.051 0.000 0.874 52 N CB -0.450 38.083 38.487 0.077 0.000 1.126 52 N HN 0.062 nan 8.380 nan 0.000 0.516 53 N N 0.800 119.520 118.700 0.033 0.000 2.374 53 N HA 0.115 4.855 4.740 -0.000 0.000 0.269 53 N C 0.641 176.155 175.510 0.007 0.000 1.310 53 N CA 1.357 54.416 53.050 0.015 0.000 0.877 53 N CB 0.029 38.524 38.487 0.014 0.000 1.096 53 N HN 0.493 nan 8.380 nan 0.000 0.484 54 G N 1.839 110.631 108.800 -0.013 0.000 2.192 54 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.193 54 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.193 54 G C 0.730 175.647 174.900 0.029 0.000 0.999 54 G CA 0.325 45.438 45.100 0.020 0.000 0.659 54 G HN 0.816 nan 8.290 nan 0.000 0.503 55 A N 0.770 123.515 122.820 -0.125 0.000 1.832 55 A HA 0.367 4.687 4.320 -0.000 0.000 0.214 55 A C 2.858 180.143 177.584 -0.499 0.000 1.200 55 A CA 2.419 54.275 52.037 -0.302 0.000 0.610 55 A CB -1.276 17.441 19.000 -0.472 0.000 0.842 55 A HN 1.635 nan 8.150 nan 0.000 0.444 56 G N -2.248 105.997 108.800 -0.925 0.000 2.532 56 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.222 56 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.222 56 G C 1.452 176.364 174.900 0.019 0.000 1.102 56 G CA 1.545 46.330 45.100 -0.526 0.000 0.742 56 G HN 0.587 nan 8.290 nan 0.000 0.577 57 Y N -0.674 119.577 120.300 -0.082 0.000 2.389 57 Y HA 0.316 4.866 4.550 -0.000 0.000 0.292 57 Y C 2.196 178.134 175.900 0.062 0.000 1.117 57 Y CA 0.084 58.195 58.100 0.019 0.000 1.195 57 Y CB -0.194 38.245 38.460 -0.034 0.000 1.076 57 Y HN 0.180 nan 8.280 nan 0.000 0.548 58 F N -0.920 118.975 119.950 -0.092 0.000 2.146 58 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 58 F C 2.083 177.815 175.800 -0.112 0.000 1.096 58 F CA 1.127 59.019 58.000 -0.180 0.000 1.275 58 F CB -0.022 38.896 39.000 -0.137 0.000 1.008 58 F HN -0.165 nan 8.300 nan 0.000 0.480 59 V N 0.054 120.066 119.914 0.163 0.000 2.427 59 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 59 V C 2.208 178.381 176.094 0.132 0.000 1.051 59 V CA 2.086 64.456 62.300 0.115 0.000 1.048 59 V CB -0.590 31.302 31.823 0.114 0.000 0.666 59 V HN 0.375 nan 8.190 nan 0.000 0.456 60 E N -0.464 119.823 120.200 0.146 0.000 2.110 60 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 60 E C 2.014 178.575 176.600 -0.064 0.000 0.988 60 E CA 1.202 57.662 56.400 0.100 0.000 0.804 60 E CB -0.142 29.576 29.700 0.030 0.000 0.745 60 E HN 0.719 nan 8.360 nan 0.000 0.458 61 H N -0.767 118.190 119.070 -0.189 0.000 2.559 61 H HA 0.007 4.562 4.556 -0.000 0.000 0.273 61 H C 1.548 176.815 175.328 -0.103 0.000 1.000 61 H CA 0.520 56.467 56.048 -0.169 0.000 1.195 61 H CB 0.472 30.106 29.762 -0.213 0.000 1.368 61 H HN 0.228 nan 8.280 nan 0.000 0.592 62 L N -1.096 120.112 121.223 -0.024 0.000 2.840 62 L HA 0.228 4.568 4.340 -0.000 0.000 0.249 62 L C 2.310 179.021 176.870 -0.264 0.000 1.119 62 L CA 0.153 54.942 54.840 -0.085 0.000 0.930 62 L CB 0.263 42.307 42.059 -0.024 0.000 1.295 62 L HN 0.038 nan 8.230 nan 0.000 0.534 63 A N -0.230 122.319 122.820 -0.451 0.000 2.259 63 A HA -0.036 4.283 4.320 -0.000 0.000 0.212 63 A C 1.615 178.670 177.584 -0.883 0.000 1.178 63 A CA 1.289 52.863 52.037 -0.771 0.000 0.734 63 A CB -0.597 17.644 19.000 -1.265 0.000 0.774 63 A HN 0.483 nan 8.150 nan 0.000 0.481 64 F N -2.361 117.293 119.950 -0.492 0.000 2.767 64 F HA 0.188 4.715 4.527 -0.000 0.000 0.323 64 F C 1.281 176.845 175.800 -0.395 0.000 1.091 64 F CA -0.357 57.318 58.000 -0.542 0.000 1.192 64 F CB 0.729 39.504 39.000 -0.375 0.000 1.056 64 F HN -0.082 nan 8.300 nan 0.000 0.571 65 K N 1.058 121.370 120.400 -0.146 0.000 2.476 65 K HA 0.351 4.671 4.320 -0.000 0.000 0.196 65 K C 0.287 176.809 176.600 -0.130 0.000 1.025 65 K CA 0.203 56.440 56.287 -0.084 0.000 1.138 65 K CB 0.062 32.538 32.500 -0.040 0.000 0.860 65 K HN 0.240 nan 8.250 nan 0.000 0.515 66 G N -0.283 108.329 108.800 -0.313 0.000 2.576 66 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.686 66 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.686 66 G C -0.258 174.498 174.900 -0.240 0.000 1.242 66 G CA -0.551 44.391 45.100 -0.263 0.000 0.819 66 G HN 0.162 nan 8.290 nan 0.000 0.655 67 T N -1.357 113.102 114.554 -0.158 0.000 2.922 67 T HA 0.671 5.021 4.350 -0.000 0.000 0.281 67 T C 1.505 176.189 174.700 -0.028 0.000 1.005 67 T CA 0.262 62.307 62.100 -0.091 0.000 0.982 67 T CB 1.768 70.611 68.868 -0.041 0.000 1.158 67 T HN 0.639 nan 8.240 nan 0.000 0.566 68 K N 0.220 120.611 120.400 -0.016 0.000 2.002 68 K HA -0.045 4.275 4.320 -0.000 0.000 0.209 68 K C 2.446 179.055 176.600 0.015 0.000 1.048 68 K CA 1.438 57.723 56.287 -0.003 0.000 0.930 68 K CB -0.139 32.360 32.500 -0.002 0.000 0.714 68 K HN 0.515 nan 8.250 nan 0.000 0.438 69 K N 0.762 121.178 120.400 0.028 0.000 1.985 69 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 69 K C 0.831 177.463 176.600 0.053 0.000 1.047 69 K CA 1.234 57.544 56.287 0.039 0.000 0.932 69 K CB -0.060 32.469 32.500 0.048 0.000 0.716 69 K HN 0.220 nan 8.250 nan 0.000 0.439 70 R N 2.003 122.553 120.500 0.083 0.000 2.332 70 R HA 0.300 4.640 4.340 -0.000 0.000 0.306 70 R C -2.749 173.624 176.300 0.122 0.000 1.117 70 R CA -1.914 54.254 56.100 0.114 0.000 1.108 70 R CB 0.588 30.989 30.300 0.168 0.000 1.126 70 R HN -0.043 nan 8.270 nan 0.000 0.548 71 P HA -0.170 nan 4.420 nan 0.000 0.275 71 P C 0.761 178.115 177.300 0.089 0.000 1.262 71 P CA -0.358 62.775 63.100 0.054 0.000 0.834 71 P CB 0.626 32.348 31.700 0.037 0.000 1.098 72 C N 0.571 119.906 119.300 0.059 0.000 2.409 72 C HA -0.270 4.190 4.460 -0.000 0.000 0.277 72 C C 3.063 178.125 174.990 0.121 0.000 1.152 72 C CA 3.130 62.195 59.018 0.078 0.000 1.792 72 C CB -1.933 25.834 27.740 0.044 0.000 1.881 72 C HN 0.693 nan 8.230 nan 0.000 0.410 73 A N 0.101 122.968 122.820 0.079 0.000 1.903 73 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 73 A C 2.421 180.051 177.584 0.077 0.000 1.191 73 A CA 3.343 55.420 52.037 0.067 0.000 0.638 73 A CB -1.422 17.602 19.000 0.040 0.000 0.823 73 A HN 1.134 nan 8.150 nan 0.000 0.451 74 A N -1.311 121.558 122.820 0.082 0.000 1.903 74 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 74 A C 2.089 179.731 177.584 0.097 0.000 1.191 74 A CA 1.999 54.082 52.037 0.076 0.000 0.638 74 A CB -0.796 18.253 19.000 0.081 0.000 0.823 74 A HN 0.755 nan 8.150 nan 0.000 0.451 75 F N 0.515 120.474 119.950 0.015 0.000 2.022 75 F HA -0.110 4.417 4.527 -0.000 0.000 0.293 75 F C 2.371 178.187 175.800 0.026 0.000 1.142 75 F CA 2.192 60.209 58.000 0.028 0.000 1.177 75 F CB -0.540 38.481 39.000 0.035 0.000 0.982 75 F HN 0.358 nan 8.300 nan 0.000 0.473 76 E N 0.309 120.627 120.200 0.197 0.000 2.065 76 E HA -0.344 4.006 4.350 -0.000 0.000 0.201 76 E C 2.216 178.791 176.600 -0.042 0.000 1.016 76 E CA 1.883 58.322 56.400 0.065 0.000 0.818 76 E CB -0.395 29.367 29.700 0.104 0.000 0.749 76 E HN 0.400 nan 8.360 nan 0.000 0.453 77 K N 1.225 121.616 120.400 -0.015 0.000 2.001 77 K HA -0.286 4.034 4.320 -0.000 0.000 0.214 77 K C 2.229 178.787 176.600 -0.071 0.000 1.050 77 K CA 1.982 58.251 56.287 -0.030 0.000 0.934 77 K CB -0.122 32.372 32.500 -0.011 0.000 0.718 77 K HN 0.063 nan 8.250 nan 0.000 0.443 78 E N -0.082 120.059 120.200 -0.099 0.000 2.130 78 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 78 E C 1.774 178.268 176.600 -0.178 0.000 0.998 78 E CA 1.653 57.974 56.400 -0.132 0.000 0.806 78 E CB 0.124 29.733 29.700 -0.152 0.000 0.738 78 E HN 0.246 nan 8.360 nan 0.000 0.459 79 V N 0.898 120.658 119.914 -0.257 0.000 2.446 79 V HA -0.153 3.967 4.120 -0.000 0.000 0.244 79 V C 2.057 178.079 176.094 -0.120 0.000 1.039 79 V CA 1.813 63.969 62.300 -0.241 0.000 1.045 79 V CB -0.428 31.186 31.823 -0.348 0.000 0.681 79 V HN 0.245 nan 8.190 nan 0.000 0.459 80 E N 1.193 121.343 120.200 -0.084 0.000 2.077 80 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 80 E C 2.289 178.871 176.600 -0.031 0.000 0.989 80 E CA 1.708 58.088 56.400 -0.032 0.000 0.800 80 E CB -0.277 29.410 29.700 -0.022 0.000 0.746 80 E HN 0.718 nan 8.360 nan 0.000 0.452 81 S N 1.113 116.785 115.700 -0.046 0.000 2.507 81 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 81 S C 1.894 176.466 174.600 -0.047 0.000 0.988 81 S CA 0.915 59.091 58.200 -0.040 0.000 0.944 81 S CB -0.429 62.746 63.200 -0.041 0.000 0.762 81 S HN 0.338 nan 8.310 nan 0.000 0.526 82 M N -0.763 118.799 119.600 -0.064 0.000 2.475 82 M HA 0.550 5.030 4.480 -0.000 0.000 0.261 82 M C 1.052 177.309 176.300 -0.072 0.000 1.177 82 M CA 0.127 55.385 55.300 -0.069 0.000 0.979 82 M CB -0.253 32.294 32.600 -0.088 0.000 1.482 82 M HN 0.214 nan 8.290 nan 0.000 0.484 83 G N 1.536 110.303 108.800 -0.054 0.000 2.283 83 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.280 83 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.280 83 G C 0.064 174.885 174.900 -0.132 0.000 1.029 83 G CA 0.372 45.436 45.100 -0.060 0.000 0.840 83 G HN 0.965 nan 8.290 nan 0.000 0.505 84 A N -0.403 122.360 122.820 -0.094 0.000 2.306 84 A HA 0.817 5.137 4.320 -0.000 0.000 0.330 84 A C -0.136 177.477 177.584 0.048 0.000 1.146 84 A CA -0.593 51.367 52.037 -0.128 0.000 0.827 84 A CB 0.855 19.776 19.000 -0.132 0.000 1.178 84 A HN 0.584 nan 8.150 nan 0.000 0.490 85 H N 0.502 119.543 119.070 -0.047 0.000 2.587 85 H HA 0.451 5.007 4.556 -0.000 0.000 0.325 85 H C -1.629 173.690 175.328 -0.016 0.000 1.012 85 H CA -0.413 55.621 56.048 -0.023 0.000 1.213 85 H CB 1.477 31.246 29.762 0.012 0.000 1.431 85 H HN 0.534 nan 8.280 nan 0.000 0.492 86 F N 3.362 123.237 119.950 -0.124 0.000 2.450 86 F HA 0.389 4.915 4.527 -0.000 0.000 0.332 86 F C -0.161 175.324 175.800 -0.524 0.000 1.093 86 F CA -0.922 56.893 58.000 -0.308 0.000 1.003 86 F CB 1.466 40.230 39.000 -0.394 0.000 1.151 86 F HN 0.757 nan 8.300 nan 0.000 0.474 87 N N 2.028 120.750 118.700 0.037 0.000 3.545 87 N HA 0.599 5.339 4.740 -0.000 0.000 0.227 87 N C -1.378 174.057 175.510 -0.125 0.000 1.380 87 N CA -0.058 52.918 53.050 -0.124 0.000 0.892 87 N CB 1.219 39.630 38.487 -0.128 0.000 1.441 87 N HN 0.881 nan 8.380 nan 0.000 0.497 88 G N -0.746 108.099 108.800 0.075 0.000 2.664 88 G HA2 0.626 4.586 3.960 -0.000 0.000 0.303 88 G HA3 0.626 4.586 3.960 -0.000 0.000 0.303 88 G C -2.033 172.917 174.900 0.083 0.000 1.243 88 G CA 0.094 45.137 45.100 -0.094 0.000 0.826 88 G HN 1.227 nan 8.290 nan 0.000 0.498 89 Y N -2.707 117.508 120.300 -0.141 0.000 2.779 89 Y HA 0.782 5.332 4.550 -0.000 0.000 0.340 89 Y C -0.968 174.865 175.900 -0.112 0.000 1.252 89 Y CA -0.836 57.238 58.100 -0.042 0.000 1.072 89 Y CB 1.450 39.952 38.460 0.070 0.000 1.343 89 Y HN 0.982 nan 8.280 nan 0.000 0.450 90 T N 1.506 116.283 114.554 0.371 0.000 3.335 90 T HA 0.543 4.893 4.350 -0.000 0.000 0.321 90 T C -0.697 174.180 174.700 0.294 0.000 0.960 90 T CA 0.155 62.410 62.100 0.258 0.000 1.034 90 T CB 0.257 69.247 68.868 0.203 0.000 1.040 90 T HN 1.381 nan 8.240 nan 0.000 0.454 91 S N 4.573 120.461 115.700 0.314 0.000 2.566 91 S HA 0.521 4.990 4.470 -0.000 0.000 0.277 91 S C 1.450 176.157 174.600 0.179 0.000 1.150 91 S CA -0.733 57.599 58.200 0.219 0.000 1.032 91 S CB 0.828 64.182 63.200 0.255 0.000 1.157 91 S HN 0.757 nan 8.310 nan 0.000 0.507 92 R N 0.751 121.353 120.500 0.170 0.000 2.073 92 R HA 0.057 4.397 4.340 -0.000 0.000 0.229 92 R C 1.108 177.509 176.300 0.169 0.000 1.120 92 R CA 1.600 57.762 56.100 0.103 0.000 0.967 92 R CB -0.193 30.110 30.300 0.005 0.000 0.862 92 R HN 0.905 nan 8.270 nan 0.000 0.436 93 E N -0.245 120.125 120.200 0.283 0.000 2.968 93 E HA 0.100 4.450 4.350 -0.000 0.000 0.202 93 E C -0.539 176.302 176.600 0.402 0.000 0.979 93 E CA -0.285 56.340 56.400 0.375 0.000 1.192 93 E CB 0.654 30.526 29.700 0.288 0.000 1.059 93 E HN -0.007 nan 8.360 nan 0.000 0.470 94 Q N 0.839 120.836 119.800 0.328 0.000 2.281 94 Q HA 0.318 4.658 4.340 -0.000 0.000 0.263 94 Q C -1.578 174.557 176.000 0.224 0.000 0.989 94 Q CA -0.393 55.576 55.803 0.278 0.000 0.852 94 Q CB 2.328 31.267 28.738 0.335 0.000 1.337 94 Q HN 0.110 nan 8.270 nan 0.000 0.418 95 T N 1.549 116.124 114.554 0.034 0.000 2.908 95 T HA 0.939 5.289 4.350 -0.000 0.000 0.290 95 T C -1.333 172.999 174.700 -0.613 0.000 1.034 95 T CA -0.346 61.613 62.100 -0.235 0.000 1.010 95 T CB 1.653 70.420 68.868 -0.169 0.000 1.068 95 T HN 0.671 nan 8.240 nan 0.000 0.481 96 A N 2.013 124.121 122.820 -1.187 0.000 2.549 96 A HA 0.846 5.166 4.320 -0.000 0.000 0.297 96 A C -1.865 174.941 177.584 -1.298 0.000 1.061 96 A CA -0.747 50.483 52.037 -1.344 0.000 0.690 96 A CB 1.119 19.141 19.000 -1.631 0.000 1.287 96 A HN 0.730 nan 8.150 nan 0.000 0.402 97 F N 1.580 121.214 119.950 -0.527 0.000 2.562 97 F HA 0.623 5.150 4.527 -0.000 0.000 0.319 97 F C -0.495 175.286 175.800 -0.032 0.000 1.154 97 F CA -0.382 57.511 58.000 -0.178 0.000 0.931 97 F CB 1.984 40.933 39.000 -0.084 0.000 1.198 97 F HN 0.696 nan 8.300 nan 0.000 0.444 98 Y N 1.214 121.681 120.300 0.279 0.000 2.597 98 Y HA 0.873 5.423 4.550 -0.000 0.000 0.340 98 Y C -1.650 174.265 175.900 0.026 0.000 1.097 98 Y CA -1.871 56.254 58.100 0.041 0.000 1.037 98 Y CB 1.338 39.724 38.460 -0.123 0.000 1.305 98 Y HN 0.393 nan 8.280 nan 0.000 0.463 99 I N 2.075 122.622 120.570 -0.039 0.000 2.740 99 I HA 0.456 4.626 4.170 -0.000 0.000 0.303 99 I C -0.873 175.270 176.117 0.043 0.000 1.044 99 I CA -1.288 59.899 61.300 -0.188 0.000 1.064 99 I CB 2.407 40.093 38.000 -0.523 0.000 1.249 99 I HN 0.581 nan 8.210 nan 0.000 0.433 100 K N 4.362 124.783 120.400 0.035 0.000 2.464 100 K HA 0.743 5.063 4.320 -0.000 0.000 0.252 100 K C -0.979 175.562 176.600 -0.099 0.000 1.000 100 K CA -0.294 56.007 56.287 0.022 0.000 0.951 100 K CB 1.935 34.481 32.500 0.076 0.000 1.183 100 K HN 0.731 nan 8.250 nan 0.000 0.445 101 A N 2.934 125.703 122.820 -0.085 0.000 2.532 101 A HA 0.600 4.920 4.320 -0.000 0.000 0.290 101 A C -0.837 176.701 177.584 -0.077 0.000 1.143 101 A CA -0.890 51.083 52.037 -0.108 0.000 0.728 101 A CB 0.759 19.691 19.000 -0.113 0.000 1.317 101 A HN 0.615 nan 8.150 nan 0.000 0.414 102 L N 1.249 122.426 121.223 -0.077 0.000 2.499 102 L HA 0.090 4.430 4.340 -0.000 0.000 0.273 102 L C 1.543 178.389 176.870 -0.041 0.000 1.195 102 L CA -0.221 54.586 54.840 -0.055 0.000 0.882 102 L CB 0.530 42.557 42.059 -0.053 0.000 1.133 102 L HN 0.844 nan 8.230 nan 0.000 0.483 103 S N 1.483 117.167 115.700 -0.027 0.000 2.423 103 S HA -0.258 4.212 4.470 -0.000 0.000 0.238 103 S C 1.877 176.466 174.600 -0.018 0.000 1.028 103 S CA 1.720 59.910 58.200 -0.016 0.000 1.000 103 S CB -0.229 62.965 63.200 -0.009 0.000 0.797 103 S HN 0.688 nan 8.310 nan 0.000 0.487 104 K N 1.356 121.742 120.400 -0.024 0.000 2.009 104 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 104 K C 0.782 177.365 176.600 -0.029 0.000 1.049 104 K CA 1.897 58.170 56.287 -0.024 0.000 0.929 104 K CB -0.179 32.305 32.500 -0.027 0.000 0.714 104 K HN 0.170 nan 8.250 nan 0.000 0.440 105 D N 0.984 121.360 120.400 -0.041 0.000 2.363 105 D HA -0.124 4.516 4.640 -0.000 0.000 0.226 105 D C 1.567 177.835 176.300 -0.052 0.000 1.020 105 D CA 0.214 54.183 54.000 -0.053 0.000 0.892 105 D CB -0.040 40.717 40.800 -0.072 0.000 0.900 105 D HN 0.291 nan 8.370 nan 0.000 0.531 106 M N 1.845 121.425 119.600 -0.034 0.000 2.190 106 M HA -0.183 4.296 4.480 -0.000 0.000 0.252 106 M C -1.194 175.090 176.300 -0.027 0.000 1.076 106 M CA 2.052 57.340 55.300 -0.021 0.000 1.079 106 M CB -1.468 31.132 32.600 -0.000 0.000 1.303 106 M HN 0.008 nan 8.290 nan 0.000 0.412 107 P HA -0.113 nan 4.420 nan 0.000 0.220 107 P C 1.199 178.452 177.300 -0.077 0.000 1.152 107 P CA 1.450 64.534 63.100 -0.026 0.000 0.812 107 P CB -0.280 31.421 31.700 0.003 0.000 0.792 108 K N 0.611 120.961 120.400 -0.083 0.000 2.155 108 K HA -0.016 4.304 4.320 -0.000 0.000 0.203 108 K C 1.919 178.417 176.600 -0.169 0.000 1.052 108 K CA 0.906 57.123 56.287 -0.117 0.000 0.948 108 K CB -1.211 31.235 32.500 -0.090 0.000 0.728 108 K HN -0.132 nan 8.250 nan 0.000 0.448 109 V N 0.079 119.904 119.914 -0.149 0.000 2.261 109 V HA -0.228 3.891 4.120 -0.000 0.000 0.246 109 V C 2.229 178.219 176.094 -0.175 0.000 1.047 109 V CA 1.748 63.946 62.300 -0.170 0.000 1.015 109 V CB -0.476 31.259 31.823 -0.147 0.000 0.642 109 V HN 0.109 nan 8.190 nan 0.000 0.446 110 V N 0.189 120.011 119.914 -0.153 0.000 2.324 110 V HA -0.356 3.764 4.120 -0.000 0.000 0.250 110 V C 2.502 178.324 176.094 -0.454 0.000 1.060 110 V CA 2.493 64.697 62.300 -0.162 0.000 1.042 110 V CB -0.669 31.105 31.823 -0.082 0.000 0.650 110 V HN 0.720 nan 8.190 nan 0.000 0.450 111 E N 0.018 119.825 120.200 -0.655 0.000 2.058 111 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 111 E C 2.262 178.622 176.600 -0.401 0.000 0.997 111 E CA 1.607 57.421 56.400 -0.976 0.000 0.801 111 E CB -0.156 29.070 29.700 -0.790 0.000 0.746 111 E HN 0.586 nan 8.360 nan 0.000 0.450 112 L N 0.642 121.739 121.223 -0.210 0.000 2.012 112 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 112 L C 2.725 179.671 176.870 0.127 0.000 1.073 112 L CA 1.016 55.862 54.840 0.010 0.000 0.748 112 L CB -0.502 41.543 42.059 -0.022 0.000 0.891 112 L HN 0.265 nan 8.230 nan 0.000 0.431 113 L N -0.327 120.927 121.223 0.051 0.000 1.971 113 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 113 L C 2.937 179.912 176.870 0.174 0.000 1.072 113 L CA 1.467 56.427 54.840 0.201 0.000 0.758 113 L CB -0.902 41.300 42.059 0.239 0.000 0.889 113 L HN 0.276 nan 8.230 nan 0.000 0.433 114 A N -0.097 122.649 122.820 -0.122 0.000 1.917 114 A HA -0.332 3.988 4.320 -0.000 0.000 0.219 114 A C 1.984 179.562 177.584 -0.009 0.000 1.182 114 A CA 2.365 54.250 52.037 -0.254 0.000 0.633 114 A CB -0.805 17.642 19.000 -0.921 0.000 0.819 114 A HN 0.488 nan 8.150 nan 0.000 0.448 115 D N -0.934 119.457 120.400 -0.015 0.000 2.263 115 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 115 D C 1.700 178.020 176.300 0.034 0.000 0.971 115 D CA 1.235 55.259 54.000 0.040 0.000 0.867 115 D CB 0.021 40.871 40.800 0.082 0.000 0.929 115 D HN 0.203 nan 8.370 nan 0.000 0.492 116 V N 0.070 120.008 119.914 0.039 0.000 2.331 116 V HA -0.143 3.977 4.120 -0.000 0.000 0.242 116 V C 2.686 178.701 176.094 -0.131 0.000 1.034 116 V CA 1.410 63.642 62.300 -0.113 0.000 1.027 116 V CB -0.457 31.273 31.823 -0.155 0.000 0.667 116 V HN 0.289 nan 8.190 nan 0.000 0.457 117 V N -1.281 118.604 119.914 -0.049 0.000 2.720 117 V HA -0.247 3.873 4.120 -0.000 0.000 0.256 117 V C 1.863 178.062 176.094 0.174 0.000 1.082 117 V CA 1.973 64.299 62.300 0.044 0.000 1.101 117 V CB -0.720 31.136 31.823 0.053 0.000 0.693 117 V HN 0.618 nan 8.190 nan 0.000 0.479 118 Q N 0.376 120.249 119.800 0.121 0.000 2.388 118 Q HA 0.231 4.571 4.340 -0.000 0.000 0.204 118 Q C 0.767 176.800 176.000 0.055 0.000 0.946 118 Q CA 0.729 56.599 55.803 0.110 0.000 0.880 118 Q CB 0.157 28.967 28.738 0.120 0.000 0.997 118 Q HN 0.595 nan 8.270 nan 0.000 0.552 119 N N 0.649 119.364 118.700 0.026 0.000 2.671 119 N HA 0.126 4.865 4.740 -0.000 0.000 0.303 119 N C -1.010 174.477 175.510 -0.038 0.000 1.351 119 N CA -0.044 53.006 53.050 0.000 0.000 0.991 119 N CB 0.600 39.093 38.487 0.009 0.000 1.307 119 N HN 0.149 nan 8.380 nan 0.000 0.512 120 C N 0.945 120.211 119.300 -0.057 0.000 2.633 120 C HA 0.246 4.706 4.460 -0.000 0.000 0.415 120 C C 2.158 177.099 174.990 -0.082 0.000 1.393 120 C CA -0.271 58.684 59.018 -0.105 0.000 1.700 120 C CB -0.722 26.951 27.740 -0.113 0.000 2.541 120 C HN 0.666 nan 8.230 nan 0.000 0.603 121 A N 5.182 127.947 122.820 -0.091 0.000 1.883 121 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 121 A C 1.536 179.082 177.584 -0.063 0.000 1.186 121 A CA 1.777 53.776 52.037 -0.065 0.000 0.624 121 A CB -0.662 18.302 19.000 -0.061 0.000 0.822 121 A HN 1.316 nan 8.150 nan 0.000 0.444 122 L N -1.302 119.876 121.223 -0.075 0.000 3.608 122 L HA -0.176 4.164 4.340 -0.000 0.000 0.422 122 L C 0.019 176.853 176.870 -0.060 0.000 1.260 122 L CA 0.113 54.909 54.840 -0.074 0.000 0.889 122 L CB -1.941 40.069 42.059 -0.082 0.000 1.821 122 L HN 0.586 nan 8.230 nan 0.000 0.884 123 E N 1.427 121.600 120.200 -0.046 0.000 2.603 123 E HA -0.101 4.248 4.350 -0.000 0.000 0.242 123 E C 1.243 177.825 176.600 -0.029 0.000 1.083 123 E CA 0.603 56.984 56.400 -0.032 0.000 0.950 123 E CB 0.546 30.233 29.700 -0.021 0.000 0.952 123 E HN 0.334 nan 8.360 nan 0.000 0.498 124 E N 2.476 122.655 120.200 -0.034 0.000 2.448 124 E HA -0.218 4.132 4.350 -0.000 0.000 0.203 124 E C 0.590 177.182 176.600 -0.015 0.000 1.046 124 E CA 1.130 57.510 56.400 -0.035 0.000 0.871 124 E CB 0.262 29.942 29.700 -0.034 0.000 0.790 124 E HN 0.552 nan 8.360 nan 0.000 0.545 125 S N 0.132 115.828 115.700 -0.007 0.000 2.371 125 S HA -0.120 4.350 4.470 -0.000 0.000 0.221 125 S C 1.806 176.415 174.600 0.016 0.000 1.036 125 S CA 0.711 58.914 58.200 0.005 0.000 0.965 125 S CB -0.144 63.058 63.200 0.004 0.000 0.845 125 S HN 0.175 nan 8.310 nan 0.000 0.475 126 Q N 1.657 121.466 119.800 0.016 0.000 2.084 126 Q HA 0.036 4.376 4.340 -0.000 0.000 0.202 126 Q C 1.879 177.920 176.000 0.068 0.000 0.978 126 Q CA 1.333 57.156 55.803 0.033 0.000 0.844 126 Q CB -0.604 28.147 28.738 0.022 0.000 0.898 126 Q HN 0.524 nan 8.270 nan 0.000 0.426 127 I N 0.783 121.385 120.570 0.053 0.000 2.113 127 I HA -0.343 3.827 4.170 -0.000 0.000 0.242 127 I C 1.981 178.198 176.117 0.166 0.000 1.064 127 I CA 1.641 62.994 61.300 0.089 0.000 1.320 127 I CB -0.434 37.526 38.000 -0.067 0.000 1.028 127 I HN 0.305 nan 8.210 nan 0.000 0.406 128 E N 0.540 120.792 120.200 0.087 0.000 2.265 128 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 128 E C 1.912 178.561 176.600 0.081 0.000 0.996 128 E CA 1.003 57.455 56.400 0.088 0.000 0.832 128 E CB -0.269 29.459 29.700 0.046 0.000 0.756 128 E HN 0.536 nan 8.360 nan 0.000 0.491 129 K N 0.863 121.308 120.400 0.074 0.000 2.021 129 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 129 K C 1.768 178.393 176.600 0.042 0.000 1.047 129 K CA 0.778 57.094 56.287 0.049 0.000 0.943 129 K CB 0.182 32.707 32.500 0.041 0.000 0.725 129 K HN -0.162 nan 8.250 nan 0.000 0.439 130 E N 1.014 121.260 120.200 0.076 0.000 2.160 130 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 130 E C 2.010 178.490 176.600 -0.200 0.000 0.991 130 E CA 0.885 57.289 56.400 0.007 0.000 0.810 130 E CB -0.207 29.565 29.700 0.120 0.000 0.742 130 E HN 0.345 nan 8.360 nan 0.000 0.466 131 R N 0.328 120.811 120.500 -0.028 0.000 2.083 131 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 131 R C 2.335 178.545 176.300 -0.150 0.000 1.137 131 R CA 1.711 57.753 56.100 -0.097 0.000 0.951 131 R CB -0.490 29.924 30.300 0.191 0.000 0.851 131 R HN 0.222 nan 8.270 nan 0.000 0.434 132 G N -0.484 108.277 108.800 -0.065 0.000 2.448 132 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.218 132 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.218 132 G C 1.346 176.204 174.900 -0.069 0.000 1.135 132 G CA 0.550 45.616 45.100 -0.056 0.000 0.784 132 G HN 0.213 nan 8.290 nan 0.000 0.543 133 V N 1.323 121.189 119.914 -0.081 0.000 2.283 133 V HA -0.104 4.016 4.120 -0.000 0.000 0.243 133 V C 2.771 178.817 176.094 -0.080 0.000 1.039 133 V CA 1.405 63.679 62.300 -0.044 0.000 1.016 133 V CB -0.442 31.393 31.823 0.021 0.000 0.650 133 V HN 0.377 nan 8.190 nan 0.000 0.449 134 I N -0.141 120.272 120.570 -0.261 0.000 2.118 134 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 134 I C 2.438 178.474 176.117 -0.134 0.000 1.070 134 I CA 1.748 62.872 61.300 -0.293 0.000 1.327 134 I CB -0.560 37.080 38.000 -0.600 0.000 1.034 134 I HN 0.246 nan 8.210 nan 0.000 0.405 135 L N 0.297 121.428 121.223 -0.153 0.000 2.129 135 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 135 L C 2.688 179.525 176.870 -0.054 0.000 1.087 135 L CA 1.408 56.192 54.840 -0.094 0.000 0.757 135 L CB -0.527 41.480 42.059 -0.086 0.000 0.896 135 L HN 0.367 nan 8.230 nan 0.000 0.434 136 Q N 0.515 120.290 119.800 -0.042 0.000 2.096 136 Q HA -0.171 4.169 4.340 -0.000 0.000 0.197 136 Q C 1.902 177.902 176.000 -0.001 0.000 0.964 136 Q CA 1.525 57.317 55.803 -0.018 0.000 0.838 136 Q CB -0.020 28.712 28.738 -0.010 0.000 0.906 136 Q HN 0.474 nan 8.270 nan 0.000 0.444 137 E N -0.011 120.200 120.200 0.019 0.000 2.204 137 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 137 E C 1.991 178.604 176.600 0.022 0.000 0.990 137 E CA 0.912 57.343 56.400 0.050 0.000 0.821 137 E CB -0.106 29.675 29.700 0.135 0.000 0.750 137 E HN 0.361 nan 8.360 nan 0.000 0.477 138 L N 1.094 122.314 121.223 -0.004 0.000 2.005 138 L HA -0.183 4.156 4.340 -0.000 0.000 0.207 138 L C 2.396 179.248 176.870 -0.031 0.000 1.072 138 L CA 1.000 55.821 54.840 -0.032 0.000 0.744 138 L CB -0.454 41.575 42.059 -0.049 0.000 0.895 138 L HN 0.050 nan 8.230 nan 0.000 0.433 139 K N 0.518 120.904 120.400 -0.024 0.000 2.089 139 K HA -0.230 4.090 4.320 -0.000 0.000 0.210 139 K C 1.830 178.418 176.600 -0.020 0.000 1.048 139 K CA 1.676 57.951 56.287 -0.021 0.000 0.926 139 K CB -0.380 32.111 32.500 -0.016 0.000 0.714 139 K HN 0.533 nan 8.250 nan 0.000 0.448 140 E N 0.452 120.644 120.200 -0.013 0.000 2.016 140 E HA -0.050 4.299 4.350 -0.000 0.000 0.190 140 E C 2.165 178.751 176.600 -0.023 0.000 0.985 140 E CA 0.940 57.333 56.400 -0.012 0.000 0.802 140 E CB -0.224 29.477 29.700 0.001 0.000 0.762 140 E HN 0.211 nan 8.360 nan 0.000 0.448 141 M N 1.171 120.756 119.600 -0.025 0.000 2.337 141 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 141 M C 1.454 177.712 176.300 -0.070 0.000 1.067 141 M CA 1.083 56.356 55.300 -0.045 0.000 1.074 141 M CB -0.264 32.305 32.600 -0.052 0.000 1.395 141 M HN -0.004 nan 8.290 nan 0.000 0.431 142 D N 0.517 120.878 120.400 -0.065 0.000 2.310 142 D HA -0.076 4.564 4.640 -0.000 0.000 0.212 142 D C 1.115 177.367 176.300 -0.081 0.000 0.965 142 D CA 0.803 54.755 54.000 -0.081 0.000 0.879 142 D CB -0.001 40.765 40.800 -0.057 0.000 0.921 142 D HN 0.234 nan 8.370 nan 0.000 0.510 143 N N 0.403 119.067 118.700 -0.061 0.000 2.276 143 N HA -0.034 4.706 4.740 -0.000 0.000 0.212 143 N C -0.509 174.961 175.510 -0.066 0.000 1.127 143 N CA 0.175 53.192 53.050 -0.054 0.000 0.834 143 N CB 0.477 38.946 38.487 -0.031 0.000 1.014 143 N HN 0.119 nan 8.380 nan 0.000 0.491 144 D N 1.388 121.735 120.400 -0.089 0.000 2.493 144 D HA 0.126 4.766 4.640 -0.000 0.000 0.235 144 D C 1.453 177.649 176.300 -0.172 0.000 1.117 144 D CA -0.361 53.582 54.000 -0.095 0.000 0.930 144 D CB 0.522 41.281 40.800 -0.069 0.000 1.010 144 D HN -0.198 nan 8.370 nan 0.000 0.514 145 M N 1.162 120.605 119.600 -0.262 0.000 2.124 145 M HA -0.202 4.278 4.480 -0.000 0.000 0.253 145 M C 1.798 177.795 176.300 -0.505 0.000 1.077 145 M CA 1.544 56.526 55.300 -0.530 0.000 1.085 145 M CB -1.617 30.315 32.600 -1.113 0.000 1.320 145 M HN 0.268 nan 8.290 nan 0.000 0.404 146 T N 1.267 115.632 114.554 -0.315 0.000 2.720 146 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 146 T C 1.671 176.395 174.700 0.039 0.000 1.037 146 T CA 1.656 63.725 62.100 -0.052 0.000 1.144 146 T CB -0.325 68.576 68.868 0.055 0.000 0.864 146 T HN 0.339 nan 8.240 nan 0.000 0.444 147 N N 0.989 119.665 118.700 -0.041 0.000 2.062 147 N HA -0.050 4.690 4.740 -0.000 0.000 0.191 147 N C 2.106 177.557 175.510 -0.098 0.000 1.042 147 N CA 0.837 53.868 53.050 -0.032 0.000 0.845 147 N CB -1.101 37.337 38.487 -0.082 0.000 1.024 147 N HN 0.180 nan 8.380 nan 0.000 0.424 148 V N 1.536 121.313 119.914 -0.229 0.000 2.313 148 V HA -0.290 3.830 4.120 -0.000 0.000 0.253 148 V C 2.222 178.013 176.094 -0.505 0.000 1.070 148 V CA 2.177 64.207 62.300 -0.451 0.000 1.057 148 V CB -1.194 30.346 31.823 -0.472 0.000 0.653 148 V HN 0.401 nan 8.190 nan 0.000 0.450 149 T N -0.566 113.817 114.554 -0.284 0.000 2.821 149 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 149 T C 1.606 176.188 174.700 -0.197 0.000 1.046 149 T CA 1.603 63.583 62.100 -0.201 0.000 1.139 149 T CB -0.334 68.432 68.868 -0.170 0.000 0.871 149 T HN 0.417 nan 8.240 nan 0.000 0.454 150 F N 1.338 121.247 119.950 -0.068 0.000 2.270 150 F HA 0.055 4.582 4.527 -0.000 0.000 0.295 150 F C 2.278 178.200 175.800 0.202 0.000 1.087 150 F CA 0.495 58.513 58.000 0.029 0.000 1.365 150 F CB -0.216 38.753 39.000 -0.051 0.000 1.056 150 F HN 0.024 nan 8.300 nan 0.000 0.506 151 D N -0.459 120.077 120.400 0.227 0.000 2.092 151 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 151 D C 2.294 178.783 176.300 0.315 0.000 0.994 151 D CA 1.557 55.670 54.000 0.189 0.000 0.828 151 D CB -0.748 40.066 40.800 0.022 0.000 0.963 151 D HN 0.331 nan 8.370 nan 0.000 0.450 152 Y N 0.093 120.438 120.300 0.075 0.000 2.165 152 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 152 Y C 2.447 178.370 175.900 0.039 0.000 1.155 152 Y CA -0.079 58.041 58.100 0.034 0.000 1.164 152 Y CB -0.147 38.306 38.460 -0.011 0.000 0.978 152 Y HN -0.005 nan 8.280 nan 0.000 0.513 153 L N 0.264 121.609 121.223 0.203 0.000 1.990 153 L HA -0.293 4.047 4.340 -0.000 0.000 0.213 153 L C 1.977 178.900 176.870 0.088 0.000 1.072 153 L CA 2.096 56.981 54.840 0.075 0.000 0.755 153 L CB -0.958 41.096 42.059 -0.008 0.000 0.889 153 L HN 0.169 nan 8.230 nan 0.000 0.432 154 H N -0.705 118.488 119.070 0.205 0.000 2.353 154 H HA 0.005 4.561 4.556 -0.000 0.000 0.300 154 H C 2.188 177.633 175.328 0.195 0.000 1.090 154 H CA 1.471 57.703 56.048 0.307 0.000 1.327 154 H CB -0.483 29.484 29.762 0.343 0.000 1.383 154 H HN 0.509 nan 8.280 nan 0.000 0.508 155 A N -0.614 122.372 122.820 0.275 0.000 1.986 155 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 155 A C 2.395 180.000 177.584 0.034 0.000 1.171 155 A CA 2.461 54.587 52.037 0.148 0.000 0.640 155 A CB -0.803 18.282 19.000 0.142 0.000 0.811 155 A HN 0.483 nan 8.150 nan 0.000 0.451 156 T N -2.242 112.295 114.554 -0.028 0.000 3.038 156 T HA 0.366 4.715 4.350 -0.000 0.000 0.244 156 T C 1.991 176.529 174.700 -0.269 0.000 1.016 156 T CA 1.098 63.119 62.100 -0.131 0.000 1.098 156 T CB -0.292 68.492 68.868 -0.141 0.000 0.954 156 T HN 0.489 nan 8.240 nan 0.000 0.469 157 A N 0.238 122.837 122.820 -0.368 0.000 1.933 157 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 157 A C 1.292 178.308 177.584 -0.946 0.000 1.175 157 A CA 1.210 52.742 52.037 -0.842 0.000 0.628 157 A CB -0.649 17.866 19.000 -0.809 0.000 0.814 157 A HN 0.604 nan 8.150 nan 0.000 0.444 158 F N 0.428 120.305 119.950 -0.122 0.000 2.708 158 F HA 0.177 4.704 4.527 -0.000 0.000 0.300 158 F C 0.651 176.426 175.800 -0.041 0.000 1.118 158 F CA -0.645 57.330 58.000 -0.041 0.000 1.307 158 F CB 0.026 39.053 39.000 0.046 0.000 0.986 158 F HN 0.318 nan 8.300 nan 0.000 0.522 159 Q N 0.022 119.824 119.800 0.003 0.000 2.326 159 Q HA 0.258 4.598 4.340 -0.000 0.000 0.314 159 Q C 1.258 177.271 176.000 0.022 0.000 1.091 159 Q CA 0.833 56.636 55.803 -0.000 0.000 0.974 159 Q CB 0.286 28.983 28.738 -0.068 0.000 1.220 159 Q HN 0.485 nan 8.270 nan 0.000 0.398 160 G N 1.194 110.009 108.800 0.024 0.000 2.205 160 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.261 160 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.261 160 G C 0.272 175.194 174.900 0.037 0.000 0.980 160 G CA 0.492 45.606 45.100 0.023 0.000 0.632 160 G HN 1.238 nan 8.290 nan 0.000 0.533 161 T N -3.608 110.983 114.554 0.061 0.000 2.841 161 T HA 0.828 5.178 4.350 -0.000 0.000 0.276 161 T C 1.511 176.225 174.700 0.023 0.000 1.003 161 T CA 0.543 62.672 62.100 0.048 0.000 0.995 161 T CB 1.599 70.514 68.868 0.078 0.000 1.260 161 T HN 1.301 nan 8.240 nan 0.000 0.581 162 A N -0.161 122.645 122.820 -0.024 0.000 2.016 162 A HA 0.255 4.575 4.320 -0.000 0.000 0.217 162 A C 2.230 179.762 177.584 -0.086 0.000 1.162 162 A CA 0.599 52.606 52.037 -0.051 0.000 0.662 162 A CB -1.035 17.917 19.000 -0.079 0.000 0.812 162 A HN 0.777 nan 8.150 nan 0.000 0.450 163 L N -0.703 120.430 121.223 -0.150 0.000 2.549 163 L HA -0.080 4.260 4.340 -0.000 0.000 0.229 163 L C 2.269 179.148 176.870 0.016 0.000 1.158 163 L CA 0.579 55.270 54.840 -0.249 0.000 0.842 163 L CB -0.160 41.480 42.059 -0.698 0.000 0.952 163 L HN 0.436 nan 8.230 nan 0.000 0.452 164 A N -0.436 122.449 122.820 0.110 0.000 2.370 164 A HA 0.154 4.474 4.320 -0.000 0.000 0.238 164 A C 0.806 178.452 177.584 0.102 0.000 1.289 164 A CA -0.171 51.978 52.037 0.188 0.000 0.885 164 A CB -0.167 18.931 19.000 0.163 0.000 0.961 164 A HN 0.198 nan 8.150 nan 0.000 0.499 165 R N 0.143 120.664 120.500 0.035 0.000 2.720 165 R HA 0.461 4.801 4.340 -0.000 0.000 0.272 165 R C 0.019 176.304 176.300 -0.025 0.000 0.991 165 R CA -0.055 56.051 56.100 0.010 0.000 1.010 165 R CB 1.083 31.379 30.300 -0.007 0.000 1.141 165 R HN 0.380 nan 8.270 nan 0.000 0.494 166 T N -2.249 112.285 114.554 -0.032 0.000 2.849 166 T HA 0.128 4.478 4.350 -0.000 0.000 0.284 166 T C 1.415 176.050 174.700 -0.108 0.000 1.004 166 T CA -0.874 61.179 62.100 -0.078 0.000 1.021 166 T CB 1.093 69.912 68.868 -0.082 0.000 1.013 166 T HN 0.197 nan 8.240 nan 0.000 0.527 167 V N 1.420 121.244 119.914 -0.151 0.000 2.323 167 V HA -0.061 4.059 4.120 -0.000 0.000 0.244 167 V C 2.603 178.539 176.094 -0.264 0.000 1.041 167 V CA 1.662 63.870 62.300 -0.153 0.000 1.025 167 V CB -0.979 30.760 31.823 -0.141 0.000 0.656 167 V HN 0.865 nan 8.190 nan 0.000 0.451 168 E N 0.592 120.517 120.200 -0.458 0.000 2.265 168 E HA 0.183 4.533 4.350 -0.000 0.000 0.196 168 E C 1.198 177.659 176.600 -0.232 0.000 0.996 168 E CA 0.780 56.804 56.400 -0.627 0.000 0.832 168 E CB -0.537 28.797 29.700 -0.610 0.000 0.756 168 E HN 0.664 nan 8.360 nan 0.000 0.491 169 G N -0.511 108.204 108.800 -0.142 0.000 2.796 169 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.571 169 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.571 169 G C -0.041 174.830 174.900 -0.048 0.000 1.370 169 G CA -0.426 44.637 45.100 -0.062 0.000 0.856 169 G HN 0.112 nan 8.290 nan 0.000 0.538 170 T N 0.064 114.607 114.554 -0.017 0.000 2.868 170 T HA 0.472 4.822 4.350 -0.000 0.000 0.292 170 T C 1.888 176.576 174.700 -0.021 0.000 1.028 170 T CA 0.544 62.638 62.100 -0.010 0.000 1.059 170 T CB 1.250 70.124 68.868 0.010 0.000 0.991 170 T HN 0.767 nan 8.240 nan 0.000 0.531 171 T N 1.541 116.081 114.554 -0.024 0.000 2.881 171 T HA -0.088 4.262 4.350 -0.000 0.000 0.270 171 T C 1.916 176.579 174.700 -0.061 0.000 1.068 171 T CA 0.990 63.064 62.100 -0.043 0.000 1.131 171 T CB -0.054 68.793 68.868 -0.034 0.000 0.871 171 T HN 0.483 nan 8.240 nan 0.000 0.479 172 E N 1.365 121.550 120.200 -0.026 0.000 2.046 172 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 172 E C 2.191 178.783 176.600 -0.013 0.000 0.982 172 E CA 0.858 57.248 56.400 -0.017 0.000 0.800 172 E CB -0.430 29.326 29.700 0.094 0.000 0.756 172 E HN 0.413 nan 8.360 nan 0.000 0.449 173 N N 0.977 119.698 118.700 0.037 0.000 2.104 173 N HA -0.102 4.638 4.740 -0.000 0.000 0.190 173 N C 1.990 177.544 175.510 0.073 0.000 1.024 173 N CA 0.812 53.903 53.050 0.069 0.000 0.853 173 N CB -0.278 38.246 38.487 0.060 0.000 1.008 173 N HN 0.159 nan 8.380 nan 0.000 0.424 174 I N 0.811 121.400 120.570 0.032 0.000 2.226 174 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 174 I C 1.820 177.962 176.117 0.042 0.000 1.100 174 I CA 1.150 62.484 61.300 0.058 0.000 1.374 174 I CB -0.133 37.819 38.000 -0.079 0.000 1.057 174 I HN 0.120 nan 8.210 nan 0.000 0.413 175 K N -0.388 119.925 120.400 -0.145 0.000 2.362 175 K HA -0.129 4.191 4.320 -0.000 0.000 0.200 175 K C 1.353 177.724 176.600 -0.383 0.000 1.046 175 K CA 0.918 57.013 56.287 -0.321 0.000 0.952 175 K CB 0.020 32.179 32.500 -0.568 0.000 0.753 175 K HN 0.465 nan 8.250 nan 0.000 0.466 176 H N -0.994 118.116 119.070 0.067 0.000 3.241 176 H HA 0.190 4.746 4.556 -0.000 0.000 0.260 176 H C 0.331 175.667 175.328 0.014 0.000 1.084 176 H CA -0.330 55.740 56.048 0.036 0.000 1.203 176 H CB 0.280 30.054 29.762 0.021 0.000 1.524 176 H HN -0.015 nan 8.280 nan 0.000 0.521 177 L N 2.119 123.409 121.223 0.111 0.000 2.529 177 L HA -0.034 4.306 4.340 -0.000 0.000 0.287 177 L C 0.443 177.259 176.870 -0.090 0.000 1.241 177 L CA 0.899 55.739 54.840 -0.000 0.000 0.857 177 L CB 0.385 42.418 42.059 -0.043 0.000 1.113 177 L HN 0.054 nan 8.230 nan 0.000 0.504 178 T N 2.572 117.064 114.554 -0.103 0.000 2.925 178 T HA 0.203 4.553 4.350 -0.000 0.000 0.285 178 T C 0.959 175.559 174.700 -0.167 0.000 1.021 178 T CA -0.652 61.380 62.100 -0.112 0.000 1.042 178 T CB 1.908 70.742 68.868 -0.057 0.000 1.037 178 T HN 0.591 nan 8.240 nan 0.000 0.481 179 R N 1.598 122.004 120.500 -0.157 0.000 2.119 179 R HA -0.214 4.125 4.340 -0.000 0.000 0.246 179 R C 2.269 178.498 176.300 -0.119 0.000 1.146 179 R CA 2.132 58.139 56.100 -0.156 0.000 0.962 179 R CB -0.644 29.591 30.300 -0.108 0.000 0.863 179 R HN 0.740 nan 8.270 nan 0.000 0.442 180 A N 1.105 123.873 122.820 -0.086 0.000 1.908 180 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 180 A C 1.581 179.131 177.584 -0.056 0.000 1.181 180 A CA 2.120 54.120 52.037 -0.062 0.000 0.627 180 A CB -0.639 18.333 19.000 -0.046 0.000 0.818 180 A HN 0.545 nan 8.150 nan 0.000 0.445 181 D N 0.472 120.834 120.400 -0.062 0.000 2.084 181 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 181 D C 1.885 178.169 176.300 -0.026 0.000 0.990 181 D CA 1.369 55.348 54.000 -0.035 0.000 0.826 181 D CB -0.493 40.281 40.800 -0.045 0.000 0.971 181 D HN 0.467 nan 8.370 nan 0.000 0.453 182 L N 0.512 121.675 121.223 -0.100 0.000 2.079 182 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 182 L C 2.500 179.348 176.870 -0.036 0.000 1.081 182 L CA 1.109 55.895 54.840 -0.090 0.000 0.752 182 L CB -0.816 41.119 42.059 -0.206 0.000 0.896 182 L HN 0.020 nan 8.230 nan 0.000 0.433 183 A N 1.269 124.051 122.820 -0.064 0.000 1.841 183 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 183 A C 2.602 180.149 177.584 -0.061 0.000 1.199 183 A CA 2.636 54.636 52.037 -0.063 0.000 0.621 183 A CB -1.026 17.938 19.000 -0.061 0.000 0.835 183 A HN 0.527 nan 8.150 nan 0.000 0.445 184 S N -1.578 114.096 115.700 -0.043 0.000 2.383 184 S HA -0.271 4.199 4.470 -0.000 0.000 0.229 184 S C 1.913 176.462 174.600 -0.085 0.000 1.030 184 S CA 1.660 59.824 58.200 -0.060 0.000 1.002 184 S CB -0.949 62.229 63.200 -0.037 0.000 0.829 184 S HN 0.640 nan 8.310 nan 0.000 0.467 185 Y N 2.885 123.124 120.300 -0.102 0.000 2.069 185 Y HA -0.204 4.346 4.550 -0.000 0.000 0.278 185 Y C 2.017 177.798 175.900 -0.198 0.000 1.175 185 Y CA 1.682 59.754 58.100 -0.047 0.000 1.134 185 Y CB -0.649 37.777 38.460 -0.057 0.000 0.965 185 Y HN 0.263 nan 8.280 nan 0.000 0.498 186 I N 0.165 120.514 120.570 -0.368 0.000 2.163 186 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 186 I C 2.048 177.930 176.117 -0.391 0.000 1.085 186 I CA 1.809 62.725 61.300 -0.640 0.000 1.347 186 I CB -0.624 37.169 38.000 -0.344 0.000 1.044 186 I HN 0.299 nan 8.210 nan 0.000 0.408 187 D N 0.571 120.830 120.400 -0.236 0.000 2.117 187 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 187 D C 2.190 178.365 176.300 -0.207 0.000 0.987 187 D CA 1.862 55.768 54.000 -0.157 0.000 0.829 187 D CB -0.330 40.403 40.800 -0.113 0.000 0.961 187 D HN 0.373 nan 8.370 nan 0.000 0.460 188 T N 0.171 114.520 114.554 -0.341 0.000 2.857 188 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 188 T C 1.627 175.970 174.700 -0.595 0.000 1.048 188 T CA 0.921 62.734 62.100 -0.478 0.000 1.139 188 T CB 0.022 68.504 68.868 -0.644 0.000 0.874 188 T HN 0.300 nan 8.240 nan 0.000 0.455 189 H N -0.206 118.661 119.070 -0.338 0.000 2.422 189 H HA 0.268 4.824 4.556 -0.000 0.000 0.303 189 H C 0.593 175.912 175.328 -0.014 0.000 1.033 189 H CA -0.068 55.809 56.048 -0.286 0.000 1.335 189 H CB -0.329 29.096 29.762 -0.563 0.000 1.458 189 H HN 0.361 nan 8.280 nan 0.000 0.556 190 F N 2.988 122.866 119.950 -0.121 0.000 2.659 190 F HA 0.091 4.618 4.527 -0.000 0.000 0.356 190 F C 0.328 176.098 175.800 -0.049 0.000 1.273 190 F CA 0.027 57.993 58.000 -0.056 0.000 1.243 190 F CB -0.308 38.683 39.000 -0.015 0.000 1.683 190 F HN -0.194 nan 8.300 nan 0.000 0.679 191 K N 0.841 121.307 120.400 0.110 0.000 2.345 191 K HA 0.475 4.795 4.320 -0.000 0.000 0.255 191 K C 0.672 177.281 176.600 0.016 0.000 0.934 191 K CA -0.509 55.806 56.287 0.047 0.000 0.801 191 K CB 2.027 34.533 32.500 0.010 0.000 1.137 191 K HN 0.344 nan 8.250 nan 0.000 0.424 192 A N 5.306 128.132 122.820 0.010 0.000 1.900 192 A HA -0.209 4.111 4.320 -0.000 0.000 0.225 192 A C -0.480 177.090 177.584 -0.023 0.000 1.414 192 A CA 2.127 54.153 52.037 -0.019 0.000 0.702 192 A CB -1.672 17.329 19.000 0.002 0.000 0.845 192 A HN 0.686 nan 8.150 nan 0.000 0.478 193 P HA -0.139 nan 4.420 nan 0.000 0.226 193 P C 0.896 178.199 177.300 0.006 0.000 1.146 193 P CA 1.406 64.508 63.100 0.003 0.000 0.773 193 P CB -0.158 31.549 31.700 0.012 0.000 0.772 194 R N -1.955 118.545 120.500 -0.000 0.000 2.365 194 R HA 0.334 4.674 4.340 -0.000 0.000 0.223 194 R C 1.220 177.512 176.300 -0.013 0.000 0.899 194 R CA -0.008 56.093 56.100 0.002 0.000 1.059 194 R CB 0.092 30.391 30.300 -0.002 0.000 1.086 194 R HN 0.251 nan 8.270 nan 0.000 0.522 195 M N 0.340 119.917 119.600 -0.038 0.000 2.573 195 M HA 0.384 4.864 4.480 -0.000 0.000 0.309 195 M C -0.719 175.550 176.300 -0.052 0.000 1.202 195 M CA -0.833 54.427 55.300 -0.067 0.000 0.975 195 M CB 2.408 34.923 32.600 -0.141 0.000 1.600 195 M HN -0.279 nan 8.290 nan 0.000 0.479 196 V N 2.655 122.561 119.914 -0.014 0.000 2.532 196 V HA 0.266 4.386 4.120 -0.000 0.000 0.294 196 V C -1.136 175.005 176.094 0.077 0.000 1.036 196 V CA -0.696 61.621 62.300 0.028 0.000 0.876 196 V CB 1.859 33.729 31.823 0.079 0.000 1.012 196 V HN 0.628 nan 8.190 nan 0.000 0.432 197 L N 5.480 126.701 121.223 -0.003 0.000 2.325 197 L HA 0.795 5.135 4.340 -0.000 0.000 0.284 197 L C 0.394 177.356 176.870 0.154 0.000 1.089 197 L CA 0.546 55.423 54.840 0.062 0.000 0.836 197 L CB 0.555 42.612 42.059 -0.003 0.000 1.184 197 L HN 0.783 nan 8.230 nan 0.000 0.444 198 A N 4.387 127.365 122.820 0.264 0.000 2.356 198 A HA 1.006 5.326 4.320 -0.000 0.000 0.323 198 A C -0.858 176.856 177.584 0.215 0.000 1.119 198 A CA -0.017 52.132 52.037 0.186 0.000 0.790 198 A CB 1.543 20.575 19.000 0.053 0.000 1.273 198 A HN 1.072 nan 8.150 nan 0.000 0.452 199 A N -0.239 122.652 122.820 0.119 0.000 2.606 199 A HA 0.945 5.265 4.320 -0.000 0.000 0.293 199 A C -0.646 176.966 177.584 0.047 0.000 1.082 199 A CA 0.023 52.126 52.037 0.110 0.000 0.685 199 A CB 1.328 20.397 19.000 0.114 0.000 1.284 199 A HN 2.593 nan 8.150 nan 0.000 0.408 200 A N -0.006 122.839 122.820 0.041 0.000 2.517 200 A HA 1.016 5.336 4.320 -0.000 0.000 0.297 200 A C 0.178 177.771 177.584 0.015 0.000 1.050 200 A CA 0.383 52.425 52.037 0.008 0.000 0.694 200 A CB 1.009 19.998 19.000 -0.017 0.000 1.277 200 A HN 2.910 nan 8.150 nan 0.000 0.400 201 G N 0.052 108.856 108.800 0.006 0.000 2.265 201 G HA2 0.467 4.427 3.960 -0.000 0.000 0.246 201 G HA3 0.467 4.427 3.960 -0.000 0.000 0.246 201 G C 0.308 175.212 174.900 0.007 0.000 1.299 201 G CA 0.007 45.111 45.100 0.006 0.000 1.117 201 G HN 1.937 nan 8.290 nan 0.000 0.485 202 G N 0.371 109.174 108.800 0.005 0.000 2.865 202 G HA2 0.559 4.519 3.960 -0.000 0.000 0.292 202 G HA3 0.559 4.519 3.960 -0.000 0.000 0.292 202 G C -0.187 174.720 174.900 0.012 0.000 0.800 202 G CA 0.150 45.254 45.100 0.006 0.000 1.838 202 G HN 0.736 nan 8.290 nan 0.000 0.535 203 I N 0.252 120.834 120.570 0.021 0.000 2.722 203 I HA 0.235 4.404 4.170 -0.000 0.000 0.295 203 I C -0.093 176.052 176.117 0.047 0.000 1.161 203 I CA -0.903 60.416 61.300 0.032 0.000 1.032 203 I CB 2.549 40.574 38.000 0.042 0.000 1.244 203 I HN 0.260 nan 8.210 nan 0.000 0.421 204 S N 2.977 118.704 115.700 0.045 0.000 2.499 204 S HA 0.130 4.600 4.470 -0.000 0.000 0.275 204 S C 0.972 175.625 174.600 0.088 0.000 1.257 204 S CA -0.047 58.187 58.200 0.057 0.000 1.050 204 S CB 0.297 63.516 63.200 0.031 0.000 0.937 204 S HN 0.689 nan 8.310 nan 0.000 0.490 205 H N 5.029 124.105 119.070 0.011 0.000 2.352 205 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 205 H C 1.972 177.313 175.328 0.022 0.000 1.097 205 H CA 2.536 58.593 56.048 0.015 0.000 1.311 205 H CB 0.035 29.802 29.762 0.008 0.000 1.377 205 H HN 0.721 nan 8.280 nan 0.000 0.504 206 K N 0.472 120.830 120.400 -0.070 0.000 2.009 206 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 206 K C 2.095 178.642 176.600 -0.088 0.000 1.049 206 K CA 1.881 58.096 56.287 -0.120 0.000 0.929 206 K CB -0.089 32.390 32.500 -0.035 0.000 0.714 206 K HN 0.478 nan 8.250 nan 0.000 0.440 207 E N 0.619 120.799 120.200 -0.032 0.000 2.085 207 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 207 E C 2.050 178.643 176.600 -0.011 0.000 0.994 207 E CA 1.210 57.602 56.400 -0.013 0.000 0.801 207 E CB -0.172 29.530 29.700 0.004 0.000 0.743 207 E HN 0.215 nan 8.360 nan 0.000 0.453 208 L N 0.766 121.981 121.223 -0.014 0.000 2.012 208 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 208 L C 2.348 179.217 176.870 -0.001 0.000 1.073 208 L CA 1.513 56.361 54.840 0.014 0.000 0.748 208 L CB -0.638 41.456 42.059 0.059 0.000 0.891 208 L HN 0.037 nan 8.230 nan 0.000 0.431 209 V N -0.485 119.362 119.914 -0.111 0.000 2.667 209 V HA -0.202 3.918 4.120 -0.000 0.000 0.252 209 V C 2.037 178.121 176.094 -0.016 0.000 1.065 209 V CA 2.036 64.284 62.300 -0.087 0.000 1.083 209 V CB -0.579 31.107 31.823 -0.228 0.000 0.692 209 V HN 0.550 nan 8.190 nan 0.000 0.468 210 D N 0.780 121.167 120.400 -0.022 0.000 2.117 210 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 210 D C 2.234 178.556 176.300 0.036 0.000 0.982 210 D CA 1.610 55.610 54.000 -0.000 0.000 0.828 210 D CB -0.247 40.548 40.800 -0.008 0.000 0.967 210 D HN 0.564 nan 8.370 nan 0.000 0.464 211 A N 1.305 124.163 122.820 0.063 0.000 1.933 211 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 211 A C 2.337 180.036 177.584 0.192 0.000 1.175 211 A CA 2.079 54.193 52.037 0.129 0.000 0.628 211 A CB -0.603 18.456 19.000 0.097 0.000 0.814 211 A HN 0.234 nan 8.150 nan 0.000 0.444 212 A N 0.055 122.988 122.820 0.188 0.000 1.858 212 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 212 A C 2.225 179.960 177.584 0.251 0.000 1.190 212 A CA 1.595 53.830 52.037 0.329 0.000 0.617 212 A CB -0.544 18.622 19.000 0.277 0.000 0.827 212 A HN 0.551 nan 8.150 nan 0.000 0.443 213 R N -0.901 119.677 120.500 0.130 0.000 2.103 213 R HA -0.228 4.112 4.340 -0.000 0.000 0.242 213 R C 2.547 178.864 176.300 0.028 0.000 1.142 213 R CA 1.856 58.000 56.100 0.073 0.000 0.960 213 R CB -0.363 29.952 30.300 0.025 0.000 0.858 213 R HN 0.786 nan 8.270 nan 0.000 0.439 214 Q N -0.288 119.498 119.800 -0.022 0.000 2.020 214 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 214 Q C 1.298 177.097 176.000 -0.336 0.000 0.982 214 Q CA 1.864 57.536 55.803 -0.217 0.000 0.838 214 Q CB 0.134 28.649 28.738 -0.371 0.000 0.899 214 Q HN 0.546 nan 8.270 nan 0.000 0.423 215 H N -2.240 116.753 119.070 -0.129 0.000 2.604 215 H HA 0.163 4.719 4.556 -0.000 0.000 0.273 215 H C -0.180 175.027 175.328 -0.203 0.000 0.971 215 H CA 0.105 56.023 56.048 -0.218 0.000 1.249 215 H CB 0.310 29.851 29.762 -0.368 0.000 1.449 215 H HN 0.099 nan 8.280 nan 0.000 0.512 216 F N 2.323 122.359 119.950 0.144 0.000 2.660 216 F HA 0.156 4.683 4.527 -0.000 0.000 0.342 216 F C 0.391 176.220 175.800 0.048 0.000 1.195 216 F CA -0.691 57.360 58.000 0.086 0.000 1.300 216 F CB 0.329 39.375 39.000 0.077 0.000 1.616 216 F HN 0.046 nan 8.300 nan 0.000 0.592 217 S N -0.106 115.697 115.700 0.171 0.000 2.694 217 S HA 0.391 4.861 4.470 -0.000 0.000 0.211 217 S C 0.543 175.193 174.600 0.083 0.000 1.328 217 S CA -0.717 57.538 58.200 0.092 0.000 1.236 217 S CB 0.058 63.278 63.200 0.033 0.000 1.121 217 S HN 0.388 nan 8.310 nan 0.000 0.517 218 G N 0.930 109.792 108.800 0.104 0.000 2.527 218 G HA2 0.492 4.451 3.960 -0.000 0.000 0.248 218 G HA3 0.492 4.451 3.960 -0.000 0.000 0.248 218 G C -0.449 174.467 174.900 0.026 0.000 1.231 218 G CA -0.464 44.684 45.100 0.079 0.000 0.838 218 G HN 0.546 nan 8.290 nan 0.000 0.570 219 V N 0.434 120.360 119.914 0.019 0.000 2.667 219 V HA 0.706 4.826 4.120 -0.000 0.000 0.308 219 V C 0.091 176.119 176.094 -0.110 0.000 1.048 219 V CA -0.740 61.502 62.300 -0.097 0.000 0.928 219 V CB 1.822 33.592 31.823 -0.088 0.000 1.004 219 V HN 1.023 nan 8.190 nan 0.000 0.444 220 S N 1.703 117.236 115.700 -0.279 0.000 2.779 220 S HA 0.657 5.127 4.470 -0.000 0.000 0.293 220 S C -0.371 174.071 174.600 -0.263 0.000 1.150 220 S CA -0.546 57.571 58.200 -0.138 0.000 1.057 220 S CB 0.919 64.088 63.200 -0.052 0.000 1.021 220 S HN 0.383 nan 8.310 nan 0.000 0.485 221 F N 2.180 122.153 119.950 0.038 0.000 2.289 221 F HA 0.195 4.722 4.527 -0.000 0.000 0.280 221 F C 1.857 177.703 175.800 0.076 0.000 1.045 221 F CA 0.518 58.547 58.000 0.047 0.000 1.236 221 F CB -0.810 38.213 39.000 0.039 0.000 1.116 221 F HN 0.637 nan 8.300 nan 0.000 0.550 222 T N -1.245 113.495 114.554 0.309 0.000 2.899 222 T HA 0.124 4.473 4.350 -0.000 0.000 0.284 222 T C 0.933 175.796 174.700 0.272 0.000 1.004 222 T CA -0.339 61.939 62.100 0.297 0.000 1.043 222 T CB 0.568 69.596 68.868 0.267 0.000 1.013 222 T HN 0.471 nan 8.240 nan 0.000 0.518 223 Y N 0.611 120.944 120.300 0.054 0.000 2.165 223 Y HA -0.059 4.491 4.550 -0.000 0.000 0.286 223 Y C 2.338 178.262 175.900 0.039 0.000 1.155 223 Y CA 0.665 58.789 58.100 0.040 0.000 1.164 223 Y CB -0.588 37.892 38.460 0.034 0.000 0.978 223 Y HN 0.365 nan 8.280 nan 0.000 0.513 224 K N 1.184 121.183 120.400 -0.668 0.000 2.052 224 K HA -0.261 4.059 4.320 -0.000 0.000 0.215 224 K C 1.698 178.181 176.600 -0.195 0.000 1.053 224 K CA 2.312 58.273 56.287 -0.544 0.000 0.934 224 K CB -0.553 31.672 32.500 -0.459 0.000 0.717 224 K HN 0.660 nan 8.250 nan 0.000 0.450 225 E N 0.531 120.679 120.200 -0.086 0.000 2.118 225 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 225 E C 1.608 178.202 176.600 -0.010 0.000 0.992 225 E CA 1.533 57.920 56.400 -0.022 0.000 0.804 225 E CB -0.151 29.570 29.700 0.035 0.000 0.741 225 E HN 0.357 nan 8.360 nan 0.000 0.458 226 D N 0.318 120.721 120.400 0.005 0.000 2.312 226 D HA 0.021 4.661 4.640 -0.000 0.000 0.211 226 D C 0.095 176.405 176.300 0.016 0.000 0.964 226 D CA 0.522 54.534 54.000 0.020 0.000 0.877 226 D CB 0.113 40.939 40.800 0.043 0.000 0.924 226 D HN 0.124 nan 8.370 nan 0.000 0.515 227 A N 0.485 123.302 122.820 -0.004 0.000 2.388 227 A HA 0.407 4.727 4.320 -0.000 0.000 0.257 227 A C -0.208 177.384 177.584 0.013 0.000 1.095 227 A CA -0.425 51.614 52.037 0.004 0.000 0.791 227 A CB 0.891 19.876 19.000 -0.026 0.000 1.029 227 A HN 0.074 nan 8.150 nan 0.000 0.489 228 V N 5.474 125.411 119.914 0.038 0.000 2.350 228 V HA 0.517 4.637 4.120 -0.000 0.000 0.276 228 V C -1.903 174.238 176.094 0.078 0.000 1.028 228 V CA -1.838 60.499 62.300 0.061 0.000 0.860 228 V CB 1.062 32.928 31.823 0.072 0.000 0.990 228 V HN 0.942 nan 8.190 nan 0.000 0.453 229 P HA 0.319 nan 4.420 nan 0.000 0.272 229 P C -0.667 176.708 177.300 0.124 0.000 1.223 229 P CA -0.118 63.045 63.100 0.105 0.000 0.784 229 P CB 1.046 32.823 31.700 0.127 0.000 0.923 230 I N 2.260 122.883 120.570 0.089 0.000 2.339 230 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 230 I C 0.839 176.985 176.117 0.048 0.000 0.994 230 I CA -1.031 60.314 61.300 0.076 0.000 1.191 230 I CB 1.138 39.177 38.000 0.064 0.000 1.343 230 I HN 0.215 nan 8.210 nan 0.000 0.458 231 L N 7.812 129.042 121.223 0.012 0.000 2.467 231 L HA 0.258 4.598 4.340 -0.000 0.000 0.270 231 L C -1.681 175.172 176.870 -0.028 0.000 1.205 231 L CA -1.382 53.425 54.840 -0.054 0.000 0.828 231 L CB 0.292 42.239 42.059 -0.185 0.000 1.101 231 L HN 0.425 nan 8.230 nan 0.000 0.479 232 P HA 0.107 nan 4.420 nan 0.000 0.275 232 P C -0.920 176.370 177.300 -0.018 0.000 1.227 232 P CA -0.591 62.503 63.100 -0.010 0.000 0.781 232 P CB 0.779 32.475 31.700 -0.006 0.000 0.906 233 R N 2.266 122.772 120.500 0.010 0.000 2.570 233 R HA 0.163 4.503 4.340 -0.000 0.000 0.277 233 R C -0.693 175.627 176.300 0.034 0.000 1.039 233 R CA -0.012 56.103 56.100 0.024 0.000 1.065 233 R CB -0.073 30.256 30.300 0.049 0.000 0.964 233 R HN 0.503 nan 8.270 nan 0.000 0.428 234 C N 5.133 124.455 119.300 0.037 0.000 2.285 234 C HA 0.318 4.777 4.460 -0.000 0.000 0.335 234 C C 0.437 175.574 174.990 0.244 0.000 1.267 234 C CA -0.579 58.492 59.018 0.089 0.000 1.762 234 C CB 0.285 27.993 27.740 -0.053 0.000 2.365 234 C HN 0.783 nan 8.230 nan 0.000 0.527 235 R N 3.309 123.944 120.500 0.225 0.000 2.248 235 R HA 0.260 4.599 4.340 -0.000 0.000 0.328 235 R C -0.534 175.923 176.300 0.262 0.000 1.067 235 R CA -0.285 55.949 56.100 0.223 0.000 0.924 235 R CB 0.291 30.665 30.300 0.124 0.000 1.013 235 R HN 0.730 nan 8.270 nan 0.000 0.454 236 F N 3.111 123.136 119.950 0.126 0.000 2.418 236 F HA 0.198 4.725 4.527 -0.000 0.000 0.341 236 F C -0.511 175.255 175.800 -0.056 0.000 1.120 236 F CA 0.674 58.645 58.000 -0.049 0.000 1.232 236 F CB 1.257 40.229 39.000 -0.047 0.000 1.175 236 F HN 0.388 nan 8.300 nan 0.000 0.569 237 T N 4.314 118.386 114.554 -0.803 0.000 3.031 237 T HA 0.339 4.688 4.350 -0.000 0.000 0.305 237 T C -0.151 174.248 174.700 -0.500 0.000 0.985 237 T CA -0.452 61.401 62.100 -0.412 0.000 1.008 237 T CB 1.111 69.807 68.868 -0.287 0.000 1.005 237 T HN 0.949 nan 8.240 nan 0.000 0.444 238 G N 2.947 111.701 108.800 -0.076 0.000 2.272 238 G HA2 0.439 4.399 3.960 -0.000 0.000 0.274 238 G HA3 0.439 4.399 3.960 -0.000 0.000 0.274 238 G C 0.223 175.028 174.900 -0.158 0.000 1.136 238 G CA 0.010 45.147 45.100 0.062 0.000 1.098 238 G HN 0.883 nan 8.290 nan 0.000 0.425 239 S N 1.264 116.848 115.700 -0.194 0.000 2.727 239 S HA 0.816 5.286 4.470 -0.000 0.000 0.278 239 S C -0.919 173.599 174.600 -0.135 0.000 1.186 239 S CA -0.901 57.112 58.200 -0.310 0.000 0.836 239 S CB 2.166 65.203 63.200 -0.272 0.000 1.186 239 S HN 0.925 nan 8.310 nan 0.000 0.499 240 E N -0.352 119.762 120.200 -0.142 0.000 2.392 240 E HA 0.728 5.078 4.350 -0.000 0.000 0.279 240 E C -1.575 174.981 176.600 -0.073 0.000 0.964 240 E CA -1.099 55.288 56.400 -0.023 0.000 0.777 240 E CB 1.957 31.732 29.700 0.125 0.000 1.249 240 E HN 0.816 nan 8.360 nan 0.000 0.449 241 I N 1.305 121.835 120.570 -0.066 0.000 2.500 241 I HA 0.443 4.613 4.170 -0.000 0.000 0.286 241 I C -1.412 174.660 176.117 -0.074 0.000 1.063 241 I CA -0.785 60.447 61.300 -0.113 0.000 1.062 241 I CB 1.118 38.996 38.000 -0.203 0.000 1.223 241 I HN 0.549 nan 8.210 nan 0.000 0.435 242 R N 6.682 127.146 120.500 -0.060 0.000 2.272 242 R HA 0.583 4.923 4.340 -0.000 0.000 0.323 242 R C -0.543 175.747 176.300 -0.018 0.000 1.002 242 R CA -0.617 55.473 56.100 -0.017 0.000 0.900 242 R CB 1.698 31.999 30.300 0.001 0.000 1.151 242 R HN 0.664 nan 8.270 nan 0.000 0.507 243 A N 4.145 126.981 122.820 0.025 0.000 2.478 243 A HA 0.230 4.550 4.320 -0.000 0.000 0.327 243 A C 0.053 177.680 177.584 0.073 0.000 1.431 243 A CA -0.518 51.556 52.037 0.061 0.000 1.014 243 A CB 0.127 19.255 19.000 0.213 0.000 1.143 243 A HN 0.702 nan 8.150 nan 0.000 0.532 244 R N 2.084 122.610 120.500 0.044 0.000 2.312 244 R HA 0.431 4.771 4.340 -0.000 0.000 0.311 244 R C -1.588 174.736 176.300 0.041 0.000 1.004 244 R CA -0.307 55.819 56.100 0.043 0.000 0.902 244 R CB 0.827 31.146 30.300 0.031 0.000 1.073 244 R HN 0.539 nan 8.270 nan 0.000 0.457 245 D N 3.095 123.521 120.400 0.044 0.000 2.328 245 D HA 0.103 4.743 4.640 -0.000 0.000 0.243 245 D C -0.595 175.727 176.300 0.038 0.000 1.324 245 D CA -0.433 53.590 54.000 0.038 0.000 0.966 245 D CB 1.157 41.980 40.800 0.039 0.000 1.324 245 D HN 0.530 nan 8.370 nan 0.000 0.549 246 D N 1.901 122.320 120.400 0.033 0.000 2.403 246 D HA -0.046 4.594 4.640 -0.000 0.000 0.227 246 D C 1.525 177.844 176.300 0.031 0.000 0.995 246 D CA 0.438 54.457 54.000 0.032 0.000 0.928 246 D CB 0.344 41.160 40.800 0.027 0.000 0.887 246 D HN 0.493 nan 8.370 nan 0.000 0.529 247 A N -0.164 122.674 122.820 0.029 0.000 2.132 247 A HA 0.115 4.434 4.320 -0.000 0.000 0.213 247 A C 1.105 178.706 177.584 0.029 0.000 1.154 247 A CA -0.060 51.992 52.037 0.026 0.000 0.753 247 A CB 0.043 19.056 19.000 0.022 0.000 0.826 247 A HN 0.147 nan 8.150 nan 0.000 0.469 248 L N 0.783 122.028 121.223 0.036 0.000 2.371 248 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 248 L C -0.965 175.933 176.870 0.045 0.000 1.124 248 L CA -1.809 53.055 54.840 0.041 0.000 0.816 248 L CB 0.410 42.500 42.059 0.052 0.000 1.129 248 L HN 0.118 nan 8.230 nan 0.000 0.448 249 P HA -0.148 nan 4.420 nan 0.000 0.213 249 P C 0.385 177.707 177.300 0.038 0.000 1.170 249 P CA 1.455 64.573 63.100 0.030 0.000 0.902 249 P CB 0.010 31.715 31.700 0.009 0.000 0.789 250 V N -4.196 115.739 119.914 0.034 0.000 3.177 250 V HA 0.891 5.011 4.120 -0.000 0.000 0.319 250 V C -0.564 175.588 176.094 0.096 0.000 1.125 250 V CA -1.193 61.130 62.300 0.039 0.000 1.029 250 V CB 1.165 32.941 31.823 -0.078 0.000 1.119 250 V HN 0.225 nan 8.190 nan 0.000 0.452 251 A N 0.158 123.027 122.820 0.082 0.000 2.365 251 A HA 0.776 5.096 4.320 -0.000 0.000 0.318 251 A C -0.636 176.954 177.584 0.009 0.000 1.091 251 A CA -0.680 51.420 52.037 0.106 0.000 0.763 251 A CB 0.921 19.977 19.000 0.094 0.000 1.248 251 A HN 1.024 nan 8.150 nan 0.000 0.442 252 H N 0.497 119.555 119.070 -0.020 0.000 2.472 252 H HA 0.621 5.177 4.556 -0.000 0.000 0.338 252 H C -1.175 174.009 175.328 -0.240 0.000 1.133 252 H CA -0.425 55.565 56.048 -0.097 0.000 1.216 252 H CB 2.005 31.800 29.762 0.055 0.000 1.497 252 H HN 0.374 nan 8.280 nan 0.000 0.500 253 V N 1.690 121.322 119.914 -0.472 0.000 2.733 253 V HA 0.523 4.643 4.120 -0.000 0.000 0.306 253 V C -0.713 175.084 176.094 -0.496 0.000 1.084 253 V CA -0.742 61.200 62.300 -0.596 0.000 0.905 253 V CB 1.726 32.885 31.823 -1.107 0.000 1.010 253 V HN 0.926 nan 8.190 nan 0.000 0.424 254 A N 4.734 127.389 122.820 -0.276 0.000 2.374 254 A HA 0.955 5.275 4.320 -0.000 0.000 0.305 254 A C -1.614 175.821 177.584 -0.249 0.000 1.053 254 A CA -0.492 51.425 52.037 -0.201 0.000 0.726 254 A CB 1.682 20.529 19.000 -0.256 0.000 1.229 254 A HN 0.919 nan 8.150 nan 0.000 0.431 255 L N 1.936 122.892 121.223 -0.445 0.000 2.408 255 L HA 0.968 5.308 4.340 -0.000 0.000 0.268 255 L C -0.227 176.489 176.870 -0.256 0.000 0.986 255 L CA 0.195 54.781 54.840 -0.423 0.000 0.820 255 L CB 1.916 43.526 42.059 -0.750 0.000 1.303 255 L HN 1.414 nan 8.230 nan 0.000 0.411 256 A N 3.221 126.096 122.820 0.091 0.000 2.599 256 A HA 0.836 5.156 4.320 -0.000 0.000 0.290 256 A C -1.549 176.255 177.584 0.366 0.000 1.101 256 A CA -0.076 52.136 52.037 0.291 0.000 0.674 256 A CB 1.551 20.744 19.000 0.321 0.000 1.277 256 A HN 1.367 nan 8.150 nan 0.000 0.419 257 V N -1.715 118.350 119.914 0.251 0.000 3.001 257 V HA 0.739 4.859 4.120 -0.000 0.000 0.314 257 V C -0.028 175.901 176.094 -0.275 0.000 1.099 257 V CA -0.786 61.467 62.300 -0.077 0.000 0.989 257 V CB 1.552 33.288 31.823 -0.144 0.000 1.040 257 V HN 1.043 nan 8.190 nan 0.000 0.434 258 E N 1.223 120.853 120.200 -0.949 0.000 2.415 258 E HA 0.409 4.759 4.350 -0.000 0.000 0.263 258 E C 0.355 176.913 176.600 -0.069 0.000 0.995 258 E CA 0.459 56.541 56.400 -0.531 0.000 0.915 258 E CB 0.765 30.062 29.700 -0.672 0.000 0.951 258 E HN 1.119 nan 8.360 nan 0.000 0.449 259 G N 4.159 113.023 108.800 0.107 0.000 2.462 259 G HA2 0.264 4.224 3.960 -0.000 0.000 0.319 259 G HA3 0.264 4.224 3.960 -0.000 0.000 0.319 259 G C -1.793 173.194 174.900 0.145 0.000 1.171 259 G CA -1.011 44.148 45.100 0.098 0.000 0.920 259 G HN 0.448 nan 8.290 nan 0.000 0.499 260 P HA 0.125 nan 4.420 nan 0.000 0.212 260 P C 0.784 178.147 177.300 0.105 0.000 1.180 260 P CA 1.609 64.816 63.100 0.179 0.000 0.902 260 P CB 0.302 32.102 31.700 0.166 0.000 0.778 261 G N -2.327 106.488 108.800 0.024 0.000 2.312 261 G HA2 0.029 3.989 3.960 -0.000 0.000 0.347 261 G HA3 0.029 3.989 3.960 -0.000 0.000 0.347 261 G C -0.250 174.683 174.900 0.055 0.000 1.564 261 G CA -0.412 44.685 45.100 -0.005 0.000 0.981 261 G HN 0.013 nan 8.290 nan 0.000 0.678 262 W N 0.756 122.139 121.300 0.138 0.000 2.278 262 W HA -0.168 4.492 4.660 -0.000 0.000 0.339 262 W C 2.984 179.736 176.519 0.388 0.000 1.348 262 W CA 3.147 60.586 57.345 0.156 0.000 1.289 262 W CB -0.593 28.795 29.460 -0.120 0.000 1.124 262 W HN 1.050 nan 8.180 nan 0.000 0.469 263 A N -0.367 122.776 122.820 0.539 0.000 1.940 263 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 263 A C 1.113 178.883 177.584 0.309 0.000 1.190 263 A CA 1.787 54.072 52.037 0.415 0.000 0.647 263 A CB -1.036 18.130 19.000 0.276 0.000 0.821 263 A HN 0.254 nan 8.150 nan 0.000 0.457 264 D N -0.485 120.067 120.400 0.254 0.000 2.412 264 D HA 0.144 4.783 4.640 -0.000 0.000 0.257 264 D C -1.635 174.772 176.300 0.177 0.000 1.217 264 D CA -1.509 52.601 54.000 0.184 0.000 0.897 264 D CB 0.994 41.885 40.800 0.153 0.000 1.132 264 D HN 0.042 nan 8.370 nan 0.000 0.493 265 P HA -0.119 nan 4.420 nan 0.000 0.219 265 P C 0.761 178.126 177.300 0.109 0.000 1.146 265 P CA 0.709 63.890 63.100 0.135 0.000 0.808 265 P CB 0.341 32.101 31.700 0.099 0.000 0.779 266 D N -1.043 119.399 120.400 0.070 0.000 2.182 266 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 266 D C 1.673 177.945 176.300 -0.047 0.000 0.986 266 D CA 0.823 54.823 54.000 -0.000 0.000 0.847 266 D CB -0.784 39.991 40.800 -0.042 0.000 0.942 266 D HN 0.182 nan 8.370 nan 0.000 0.467 267 N N 0.612 119.303 118.700 -0.015 0.000 2.096 267 N HA -0.157 4.583 4.740 -0.000 0.000 0.195 267 N C 2.030 177.615 175.510 0.124 0.000 1.017 267 N CA 0.823 53.872 53.050 -0.001 0.000 0.870 267 N CB -0.280 38.298 38.487 0.150 0.000 1.024 267 N HN 0.130 nan 8.380 nan 0.000 0.434 268 V N 1.052 121.062 119.914 0.159 0.000 2.255 268 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 268 V C 2.536 178.698 176.094 0.115 0.000 1.051 268 V CA 1.419 63.808 62.300 0.148 0.000 1.018 268 V CB -0.648 31.260 31.823 0.142 0.000 0.641 268 V HN 0.076 nan 8.190 nan 0.000 0.445 269 V N -0.266 119.685 119.914 0.062 0.000 2.343 269 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 269 V C 2.335 178.440 176.094 0.019 0.000 1.051 269 V CA 1.911 64.233 62.300 0.035 0.000 1.036 269 V CB -0.619 31.208 31.823 0.006 0.000 0.654 269 V HN 0.440 nan 8.190 nan 0.000 0.451 270 L N -0.744 120.450 121.223 -0.049 0.000 2.012 270 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 270 L C 2.557 179.451 176.870 0.040 0.000 1.073 270 L CA 2.063 56.893 54.840 -0.016 0.000 0.748 270 L CB -0.811 41.169 42.059 -0.131 0.000 0.891 270 L HN 0.416 nan 8.230 nan 0.000 0.431 271 H N -1.360 117.749 119.070 0.064 0.000 2.353 271 H HA -0.147 4.408 4.556 -0.000 0.000 0.300 271 H C 2.270 177.630 175.328 0.053 0.000 1.090 271 H CA 1.455 57.523 56.048 0.032 0.000 1.327 271 H CB -0.075 29.660 29.762 -0.044 0.000 1.383 271 H HN 0.032 nan 8.280 nan 0.000 0.508 272 V N 0.671 120.683 119.914 0.164 0.000 2.407 272 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 272 V C 2.519 178.695 176.094 0.135 0.000 1.055 272 V CA 1.625 64.002 62.300 0.128 0.000 1.049 272 V CB -0.905 30.975 31.823 0.096 0.000 0.662 272 V HN 0.588 nan 8.190 nan 0.000 0.455 273 A N 0.112 123.014 122.820 0.138 0.000 1.855 273 A HA -0.245 4.075 4.320 -0.000 0.000 0.215 273 A C 2.065 179.765 177.584 0.193 0.000 1.191 273 A CA 2.033 54.166 52.037 0.160 0.000 0.613 273 A CB -0.889 18.216 19.000 0.175 0.000 0.829 273 A HN 0.628 nan 8.150 nan 0.000 0.442 274 N N -0.076 118.734 118.700 0.183 0.000 2.348 274 N HA -0.109 4.631 4.740 -0.000 0.000 0.185 274 N C 1.711 177.334 175.510 0.190 0.000 1.019 274 N CA 0.690 53.825 53.050 0.142 0.000 0.880 274 N CB -0.153 38.344 38.487 0.018 0.000 0.965 274 N HN 0.535 nan 8.380 nan 0.000 0.437 275 A N 0.769 123.709 122.820 0.200 0.000 2.014 275 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 275 A C 1.988 179.696 177.584 0.207 0.000 1.163 275 A CA 0.661 52.851 52.037 0.254 0.000 0.652 275 A CB -0.249 18.893 19.000 0.236 0.000 0.808 275 A HN 0.191 nan 8.150 nan 0.000 0.449 276 I N -0.510 120.158 120.570 0.164 0.000 2.162 276 I HA -0.180 3.989 4.170 -0.000 0.000 0.238 276 I C 2.167 178.362 176.117 0.130 0.000 1.076 276 I CA 1.243 62.619 61.300 0.126 0.000 1.353 276 I CB -0.430 37.638 38.000 0.113 0.000 1.063 276 I HN 0.201 nan 8.210 nan 0.000 0.408 277 I N 0.675 121.342 120.570 0.163 0.000 2.493 277 I HA -0.100 4.070 4.170 -0.000 0.000 0.254 277 I C 1.795 178.087 176.117 0.292 0.000 1.160 277 I CA 0.810 62.219 61.300 0.181 0.000 1.445 277 I CB -1.027 37.072 38.000 0.166 0.000 1.086 277 I HN 0.496 nan 8.210 nan 0.000 0.433 278 G N 2.040 110.987 108.800 0.245 0.000 2.594 278 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.297 278 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.297 278 G C 0.174 175.193 174.900 0.198 0.000 1.273 278 G CA 0.639 45.866 45.100 0.212 0.000 0.974 278 G HN 0.621 nan 8.290 nan 0.000 0.552 279 R N -1.829 118.623 120.500 -0.080 0.000 2.734 279 R HA 0.730 5.069 4.340 -0.000 0.000 0.271 279 R C -1.197 174.603 176.300 -0.832 0.000 1.021 279 R CA -0.997 54.748 56.100 -0.591 0.000 0.893 279 R CB 1.577 31.796 30.300 -0.136 0.000 1.244 279 R HN 1.328 nan 8.270 nan 0.000 0.464 280 Y N 0.408 119.822 120.300 -1.477 0.000 2.655 280 Y HA 0.565 5.115 4.550 -0.000 0.000 0.336 280 Y C -2.060 173.106 175.900 -1.224 0.000 1.154 280 Y CA -0.509 56.693 58.100 -1.497 0.000 1.055 280 Y CB 2.598 40.467 38.460 -0.985 0.000 1.295 280 Y HN 1.021 nan 8.280 nan 0.000 0.465 281 D N 0.719 119.508 120.400 -2.684 0.000 2.734 281 D HA 0.240 4.880 4.640 -0.000 0.000 0.224 281 D C -0.390 175.153 176.300 -1.262 0.000 1.222 281 D CA -0.585 52.597 54.000 -1.362 0.000 0.761 281 D CB 1.221 41.739 40.800 -0.470 0.000 1.569 281 D HN 0.509 nan 8.370 nan 0.000 0.477 282 R N 0.867 121.058 120.500 -0.516 0.000 2.388 282 R HA -0.070 4.269 4.340 -0.000 0.000 0.233 282 R C 0.988 177.265 176.300 -0.037 0.000 1.156 282 R CA 1.721 57.732 56.100 -0.148 0.000 1.036 282 R CB -0.791 29.522 30.300 0.022 0.000 0.847 282 R HN 0.658 nan 8.270 nan 0.000 0.483 283 T N -3.701 110.859 114.554 0.009 0.000 3.228 283 T HA 0.204 4.554 4.350 -0.000 0.000 0.278 283 T C -0.012 174.787 174.700 0.165 0.000 1.014 283 T CA -0.553 61.600 62.100 0.088 0.000 0.904 283 T CB -0.188 68.718 68.868 0.062 0.000 1.110 283 T HN -0.192 nan 8.240 nan 0.000 0.541 284 F N 2.639 122.483 119.950 -0.177 0.000 2.434 284 F HA 0.562 5.089 4.527 -0.000 0.000 0.358 284 F C 1.770 177.566 175.800 -0.007 0.000 1.136 284 F CA -1.327 56.611 58.000 -0.104 0.000 1.157 284 F CB 0.480 39.397 39.000 -0.137 0.000 1.167 284 F HN 0.253 nan 8.300 nan 0.000 0.539 285 G N 2.947 111.803 108.800 0.093 0.000 2.503 285 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.221 285 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.221 285 G C 1.911 176.882 174.900 0.120 0.000 1.131 285 G CA 0.982 46.131 45.100 0.081 0.000 0.756 285 G HN 0.852 nan 8.290 nan 0.000 0.572 286 G N 0.769 109.655 108.800 0.143 0.000 2.732 286 G HA2 0.148 4.107 3.960 -0.000 0.000 0.222 286 G HA3 0.148 4.107 3.960 -0.000 0.000 0.222 286 G C 1.417 176.415 174.900 0.163 0.000 1.203 286 G CA 1.947 47.142 45.100 0.159 0.000 0.780 286 G HN 1.797 nan 8.290 nan 0.000 0.621 287 G N -0.268 108.638 108.800 0.176 0.000 2.593 287 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.237 287 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.237 287 G C 0.910 175.791 174.900 -0.032 0.000 1.312 287 G CA 1.224 46.377 45.100 0.089 0.000 0.896 287 G HN 1.199 nan 8.290 nan 0.000 0.574 288 K N -0.376 119.912 120.400 -0.187 0.000 2.366 288 K HA -0.184 4.136 4.320 -0.000 0.000 0.202 288 K C 1.458 177.833 176.600 -0.375 0.000 1.045 288 K CA 2.231 58.316 56.287 -0.337 0.000 0.934 288 K CB -0.241 31.984 32.500 -0.457 0.000 0.746 288 K HN 0.653 nan 8.250 nan 0.000 0.470 289 H N 0.475 119.541 119.070 -0.007 0.000 2.575 289 H HA 0.219 4.775 4.556 -0.000 0.000 0.267 289 H C 0.551 175.884 175.328 0.007 0.000 0.966 289 H CA -0.282 55.764 56.048 -0.004 0.000 1.165 289 H CB -0.014 29.750 29.762 0.002 0.000 1.433 289 H HN 0.083 nan 8.280 nan 0.000 0.544 290 L N 1.151 122.429 121.223 0.092 0.000 2.573 290 L HA -0.132 4.208 4.340 -0.000 0.000 0.290 290 L C 1.527 178.430 176.870 0.055 0.000 1.247 290 L CA -0.008 54.886 54.840 0.090 0.000 0.876 290 L CB 0.520 42.641 42.059 0.105 0.000 1.123 290 L HN 0.116 nan 8.230 nan 0.000 0.505 291 S N 0.407 116.137 115.700 0.051 0.000 2.383 291 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 291 S C 0.976 175.592 174.600 0.028 0.000 1.026 291 S CA 0.699 58.919 58.200 0.032 0.000 0.981 291 S CB -0.011 63.202 63.200 0.021 0.000 0.818 291 S HN 0.706 nan 8.310 nan 0.000 0.472 292 S N 1.426 117.152 115.700 0.043 0.000 2.466 292 S HA 0.152 4.622 4.470 -0.000 0.000 0.286 292 S C 1.142 175.753 174.600 0.018 0.000 1.221 292 S CA -0.509 57.726 58.200 0.059 0.000 1.091 292 S CB 0.253 63.538 63.200 0.142 0.000 0.956 292 S HN 0.292 nan 8.310 nan 0.000 0.501 293 R N 3.040 123.532 120.500 -0.013 0.000 2.113 293 R HA -0.180 4.160 4.340 -0.000 0.000 0.244 293 R C 2.089 178.325 176.300 -0.107 0.000 1.142 293 R CA 1.874 57.938 56.100 -0.059 0.000 0.953 293 R CB -0.582 29.681 30.300 -0.062 0.000 0.860 293 R HN 0.643 nan 8.270 nan 0.000 0.438 294 L N 0.744 121.883 121.223 -0.139 0.000 1.989 294 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 294 L C 2.311 179.078 176.870 -0.172 0.000 1.071 294 L CA 2.186 56.853 54.840 -0.287 0.000 0.749 294 L CB -0.830 40.873 42.059 -0.594 0.000 0.890 294 L HN 0.219 nan 8.230 nan 0.000 0.431 295 A N -0.483 122.387 122.820 0.083 0.000 1.865 295 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 295 A C 2.477 179.873 177.584 -0.314 0.000 1.191 295 A CA 2.415 54.436 52.037 -0.027 0.000 0.623 295 A CB -1.425 17.604 19.000 0.048 0.000 0.826 295 A HN 0.618 nan 8.150 nan 0.000 0.444 296 A N -0.414 122.297 122.820 -0.181 0.000 1.892 296 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 296 A C 2.233 179.665 177.584 -0.253 0.000 1.188 296 A CA 1.741 53.658 52.037 -0.200 0.000 0.631 296 A CB -0.723 18.201 19.000 -0.126 0.000 0.822 296 A HN 0.500 nan 8.150 nan 0.000 0.447 297 L N -0.981 120.115 121.223 -0.211 0.000 2.017 297 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 297 L C 3.152 179.892 176.870 -0.216 0.000 1.073 297 L CA 1.060 55.795 54.840 -0.174 0.000 0.745 297 L CB -0.629 41.374 42.059 -0.093 0.000 0.894 297 L HN 0.462 nan 8.230 nan 0.000 0.432 298 A N -0.256 122.391 122.820 -0.287 0.000 1.917 298 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 298 A C 2.322 179.692 177.584 -0.357 0.000 1.182 298 A CA 2.150 53.990 52.037 -0.329 0.000 0.633 298 A CB -0.917 17.831 19.000 -0.421 0.000 0.819 298 A HN 0.220 nan 8.150 nan 0.000 0.448 299 V N -0.101 119.538 119.914 -0.459 0.000 2.358 299 V HA -0.244 3.875 4.120 -0.000 0.000 0.246 299 V C 2.515 178.443 176.094 -0.276 0.000 1.047 299 V CA 2.228 64.324 62.300 -0.341 0.000 1.035 299 V CB -0.696 30.941 31.823 -0.310 0.000 0.658 299 V HN 0.798 nan 8.190 nan 0.000 0.452 300 E N -0.785 119.192 120.200 -0.370 0.000 2.204 300 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 300 E C 1.547 177.814 176.600 -0.555 0.000 0.989 300 E CA 1.054 57.156 56.400 -0.497 0.000 0.824 300 E CB 0.068 29.354 29.700 -0.690 0.000 0.756 300 E HN 0.730 nan 8.360 nan 0.000 0.477 301 H N -0.453 118.531 119.070 -0.144 0.000 2.784 301 H HA 0.205 4.761 4.556 -0.000 0.000 0.273 301 H C -0.249 174.999 175.328 -0.133 0.000 1.112 301 H CA -0.045 55.925 56.048 -0.129 0.000 1.162 301 H CB 0.751 30.433 29.762 -0.133 0.000 1.586 301 H HN -0.050 nan 8.280 nan 0.000 0.548 302 K N 0.998 121.356 120.400 -0.071 0.000 3.451 302 K HA -0.161 4.159 4.320 -0.000 0.000 0.273 302 K C 0.839 177.378 176.600 -0.102 0.000 0.944 302 K CA 0.065 56.297 56.287 -0.090 0.000 0.734 302 K CB -2.014 30.442 32.500 -0.073 0.000 1.437 302 K HN 0.379 nan 8.250 nan 0.000 0.454 303 L N -1.815 119.335 121.223 -0.122 0.000 2.375 303 L HA 0.096 4.436 4.340 -0.000 0.000 0.215 303 L C 0.958 177.719 176.870 -0.182 0.000 1.108 303 L CA 0.738 55.481 54.840 -0.161 0.000 0.830 303 L CB 0.041 41.979 42.059 -0.203 0.000 0.959 303 L HN 0.654 nan 8.230 nan 0.000 0.457 304 C N -4.717 114.504 119.300 -0.132 0.000 3.302 304 C HA 0.263 4.723 4.460 -0.000 0.000 0.347 304 C C 1.215 176.212 174.990 0.010 0.000 1.218 304 C CA -1.009 57.980 59.018 -0.050 0.000 1.234 304 C CB 0.796 28.532 27.740 -0.006 0.000 1.551 304 C HN 0.192 nan 8.230 nan 0.000 0.501 305 H N 1.285 120.402 119.070 0.078 0.000 2.546 305 H HA 0.181 4.737 4.556 -0.000 0.000 0.277 305 H C 1.016 176.370 175.328 0.043 0.000 1.004 305 H CA 1.752 57.839 56.048 0.064 0.000 1.231 305 H CB 0.287 30.068 29.762 0.032 0.000 1.382 305 H HN 1.048 nan 8.280 nan 0.000 0.580 306 S N -0.516 115.308 115.700 0.207 0.000 2.735 306 S HA 0.323 4.793 4.470 -0.000 0.000 0.279 306 S C -1.371 173.390 174.600 0.269 0.000 0.989 306 S CA -1.070 57.205 58.200 0.124 0.000 0.883 306 S CB 0.765 63.986 63.200 0.035 0.000 1.117 306 S HN 0.230 nan 8.310 nan 0.000 0.458 307 F N -0.323 119.702 119.950 0.125 0.000 2.686 307 F HA 0.898 5.425 4.527 -0.000 0.000 0.311 307 F C -1.661 174.261 175.800 0.204 0.000 1.128 307 F CA -0.570 57.533 58.000 0.172 0.000 0.946 307 F CB 1.298 40.339 39.000 0.068 0.000 1.336 307 F HN 1.086 nan 8.300 nan 0.000 0.457 308 Q N 0.800 120.994 119.800 0.656 0.000 2.403 308 Q HA 0.553 4.893 4.340 -0.000 0.000 0.267 308 Q C -1.604 174.773 176.000 0.628 0.000 0.991 308 Q CA -0.871 55.211 55.803 0.465 0.000 0.906 308 Q CB 1.995 30.970 28.738 0.395 0.000 1.422 308 Q HN 0.961 nan 8.270 nan 0.000 0.400 309 T N -0.372 114.462 114.554 0.467 0.000 2.881 309 T HA 0.850 5.200 4.350 -0.000 0.000 0.278 309 T C -0.216 174.668 174.700 0.306 0.000 0.982 309 T CA -0.456 61.826 62.100 0.304 0.000 0.989 309 T CB 0.561 69.535 68.868 0.177 0.000 1.058 309 T HN 0.741 nan 8.240 nan 0.000 0.529 310 F N -1.417 118.566 119.950 0.054 0.000 2.703 310 F HA 0.665 5.192 4.527 -0.000 0.000 0.308 310 F C -1.195 174.495 175.800 -0.182 0.000 1.126 310 F CA -1.262 56.738 58.000 -0.000 0.000 0.959 310 F CB 1.366 40.433 39.000 0.110 0.000 1.297 310 F HN 0.572 nan 8.300 nan 0.000 0.441 311 N N 1.349 120.084 118.700 0.058 0.000 2.752 311 N HA 0.194 4.934 4.740 -0.000 0.000 0.260 311 N C -1.402 174.116 175.510 0.014 0.000 1.562 311 N CA -0.212 52.793 53.050 -0.074 0.000 0.788 311 N CB 0.929 39.217 38.487 -0.332 0.000 1.192 311 N HN 0.730 nan 8.380 nan 0.000 0.503 312 T N 1.322 115.951 114.554 0.126 0.000 2.754 312 T HA 0.136 4.485 4.350 -0.000 0.000 0.282 312 T C 0.210 174.688 174.700 -0.369 0.000 0.923 312 T CA 0.419 62.467 62.100 -0.087 0.000 1.164 312 T CB -0.077 68.792 68.868 0.002 0.000 0.873 312 T HN 0.224 nan 8.240 nan 0.000 0.537 313 S N 3.015 118.306 115.700 -0.683 0.000 2.617 313 S HA 0.628 5.098 4.470 -0.000 0.000 0.269 313 S C -0.634 173.243 174.600 -1.204 0.000 1.292 313 S CA -0.538 57.005 58.200 -1.096 0.000 1.010 313 S CB 0.614 62.617 63.200 -1.996 0.000 0.944 313 S HN 0.637 nan 8.310 nan 0.000 0.536 314 Y N -0.869 119.064 120.300 -0.612 0.000 2.728 314 Y HA 0.204 4.754 4.550 -0.000 0.000 0.330 314 Y C 1.690 177.590 175.900 0.001 0.000 1.234 314 Y CA -0.971 57.047 58.100 -0.137 0.000 1.070 314 Y CB 0.982 39.422 38.460 -0.033 0.000 1.300 314 Y HN 0.717 nan 8.280 nan 0.000 0.467 315 S N 0.011 115.980 115.700 0.449 0.000 2.365 315 S HA -0.233 4.237 4.470 -0.000 0.000 0.221 315 S C 1.047 175.790 174.600 0.239 0.000 1.037 315 S CA 2.064 60.487 58.200 0.373 0.000 1.060 315 S CB -0.392 62.963 63.200 0.259 0.000 0.974 315 S HN 0.867 nan 8.310 nan 0.000 0.427 316 D N -0.209 120.293 120.400 0.169 0.000 2.392 316 D HA 0.188 4.828 4.640 -0.000 0.000 0.206 316 D C 1.123 177.508 176.300 0.141 0.000 1.046 316 D CA 0.654 54.735 54.000 0.134 0.000 0.865 316 D CB 0.133 40.990 40.800 0.095 0.000 0.969 316 D HN 0.480 nan 8.370 nan 0.000 0.509 317 T N -1.422 113.231 114.554 0.164 0.000 2.538 317 T HA 0.636 4.986 4.350 -0.000 0.000 0.237 317 T C -0.838 174.019 174.700 0.261 0.000 0.818 317 T CA 0.279 62.514 62.100 0.225 0.000 1.193 317 T CB 1.454 70.490 68.868 0.279 0.000 1.497 317 T HN 0.365 nan 8.240 nan 0.000 0.503 318 G N -0.092 108.967 108.800 0.431 0.000 2.339 318 G HA2 0.415 4.375 3.960 -0.000 0.000 0.302 318 G HA3 0.415 4.375 3.960 -0.000 0.000 0.302 318 G C -2.360 172.816 174.900 0.461 0.000 1.425 318 G CA -0.794 44.523 45.100 0.363 0.000 0.899 318 G HN 0.738 nan 8.290 nan 0.000 0.619 319 L N 0.568 122.014 121.223 0.372 0.000 2.372 319 L HA 0.571 4.910 4.340 -0.000 0.000 0.274 319 L C -1.124 175.964 176.870 0.363 0.000 0.988 319 L CA -0.633 54.457 54.840 0.416 0.000 0.833 319 L CB 2.013 44.368 42.059 0.495 0.000 1.236 319 L HN 0.553 nan 8.230 nan 0.000 0.410 320 F N 3.325 123.322 119.950 0.078 0.000 2.375 320 F HA 0.756 5.283 4.527 -0.000 0.000 0.361 320 F C 0.335 176.067 175.800 -0.112 0.000 1.117 320 F CA 0.029 57.982 58.000 -0.077 0.000 1.037 320 F CB 1.164 40.065 39.000 -0.165 0.000 1.192 320 F HN 0.461 nan 8.300 nan 0.000 0.452 321 G N 4.384 112.718 108.800 -0.778 0.000 2.694 321 G HA2 0.542 4.502 3.960 -0.000 0.000 0.246 321 G HA3 0.542 4.502 3.960 -0.000 0.000 0.246 321 G C -1.705 172.618 174.900 -0.961 0.000 1.205 321 G CA -0.312 44.438 45.100 -0.585 0.000 0.891 321 G HN 0.777 nan 8.290 nan 0.000 0.515 322 F N -1.077 118.527 119.950 -0.577 0.000 2.693 322 F HA 0.805 5.332 4.527 -0.000 0.000 0.309 322 F C -1.330 174.727 175.800 0.430 0.000 1.129 322 F CA -1.313 56.668 58.000 -0.031 0.000 0.948 322 F CB 1.696 40.633 39.000 -0.106 0.000 1.315 322 F HN 0.771 nan 8.300 nan 0.000 0.447 323 H N 1.848 121.377 119.070 0.765 0.000 2.806 323 H HA 0.677 5.233 4.556 -0.000 0.000 0.367 323 H C -2.272 173.362 175.328 0.511 0.000 1.136 323 H CA -0.871 55.450 56.048 0.454 0.000 1.178 323 H CB 2.392 32.386 29.762 0.385 0.000 1.718 323 H HN 0.868 nan 8.280 nan 0.000 0.540 324 F N 2.213 121.951 119.950 -0.354 0.000 2.601 324 F HA 0.609 5.136 4.527 -0.000 0.000 0.309 324 F C -2.108 173.412 175.800 -0.466 0.000 1.089 324 F CA -0.985 56.851 58.000 -0.275 0.000 0.940 324 F CB 0.791 39.780 39.000 -0.018 0.000 1.273 324 F HN 0.146 nan 8.300 nan 0.000 0.450 325 V N 2.541 122.457 119.914 0.003 0.000 2.495 325 V HA 0.953 5.073 4.120 -0.000 0.000 0.298 325 V C -0.060 176.155 176.094 0.202 0.000 1.031 325 V CA -0.096 62.107 62.300 -0.162 0.000 0.871 325 V CB 0.698 32.341 31.823 -0.300 0.000 0.988 325 V HN 1.333 nan 8.190 nan 0.000 0.432 326 A N 3.384 126.342 122.820 0.229 0.000 2.567 326 A HA 0.759 5.079 4.320 -0.000 0.000 0.289 326 A C -1.343 176.392 177.584 0.252 0.000 1.177 326 A CA -0.755 51.447 52.037 0.275 0.000 0.694 326 A CB 1.322 20.445 19.000 0.205 0.000 1.292 326 A HN 0.664 nan 8.150 nan 0.000 0.425 327 D N 1.104 121.615 120.400 0.185 0.000 2.225 327 D HA 0.330 4.969 4.640 -0.000 0.000 0.249 327 D C -1.450 174.910 176.300 0.100 0.000 1.052 327 D CA -1.093 53.001 54.000 0.157 0.000 0.909 327 D CB 1.302 42.171 40.800 0.115 0.000 1.186 327 D HN 0.236 nan 8.370 nan 0.000 0.431 328 P HA -0.166 nan 4.420 nan 0.000 0.218 328 P C 1.193 178.521 177.300 0.047 0.000 1.152 328 P CA 1.139 64.279 63.100 0.066 0.000 0.857 328 P CB 0.368 32.100 31.700 0.053 0.000 0.787 329 L N -0.564 120.677 121.223 0.032 0.000 2.611 329 L HA 0.111 4.451 4.340 -0.000 0.000 0.229 329 L C 1.344 178.206 176.870 -0.014 0.000 1.137 329 L CA 0.538 55.382 54.840 0.007 0.000 0.901 329 L CB -0.403 41.655 42.059 -0.001 0.000 1.098 329 L HN 0.082 nan 8.230 nan 0.000 0.456 330 S N -2.724 112.970 115.700 -0.009 0.000 2.900 330 S HA 0.262 4.732 4.470 -0.000 0.000 0.253 330 S C 1.301 175.868 174.600 -0.055 0.000 1.029 330 S CA -0.441 57.729 58.200 -0.050 0.000 1.096 330 S CB -0.046 63.111 63.200 -0.071 0.000 1.067 330 S HN 0.213 nan 8.310 nan 0.000 0.610 331 I N 1.884 122.469 120.570 0.025 0.000 2.226 331 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 331 I C 2.466 178.618 176.117 0.059 0.000 1.100 331 I CA 1.848 63.218 61.300 0.116 0.000 1.374 331 I CB -0.421 37.691 38.000 0.186 0.000 1.057 331 I HN 0.309 nan 8.210 nan 0.000 0.413 332 D N 1.166 121.576 120.400 0.017 0.000 2.084 332 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 332 D C 1.816 178.094 176.300 -0.036 0.000 0.985 332 D CA 1.409 55.410 54.000 0.001 0.000 0.826 332 D CB 0.021 40.803 40.800 -0.031 0.000 0.978 332 D HN 0.139 nan 8.370 nan 0.000 0.456 333 D N -0.452 119.888 120.400 -0.100 0.000 2.133 333 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 333 D C 1.932 178.163 176.300 -0.115 0.000 0.997 333 D CA 0.853 54.779 54.000 -0.122 0.000 0.840 333 D CB -0.348 40.347 40.800 -0.175 0.000 0.947 333 D HN 0.254 nan 8.370 nan 0.000 0.452 334 M N 0.048 119.497 119.600 -0.252 0.000 2.067 334 M HA -0.148 4.332 4.480 -0.000 0.000 0.260 334 M C 2.037 178.038 176.300 -0.499 0.000 1.069 334 M CA 1.331 56.328 55.300 -0.505 0.000 1.117 334 M CB -0.447 31.628 32.600 -0.875 0.000 1.334 334 M HN -0.007 nan 8.290 nan 0.000 0.407 335 M N -0.266 119.167 119.600 -0.277 0.000 2.108 335 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 335 M C 1.900 178.176 176.300 -0.041 0.000 1.066 335 M CA 1.857 57.165 55.300 0.014 0.000 1.107 335 M CB -1.008 31.724 32.600 0.220 0.000 1.356 335 M HN 0.434 nan 8.290 nan 0.000 0.406 336 F N 0.242 120.095 119.950 -0.162 0.000 2.043 336 F HA -0.296 4.231 4.527 -0.000 0.000 0.297 336 F C 2.243 177.921 175.800 -0.203 0.000 1.121 336 F CA 2.251 60.156 58.000 -0.159 0.000 1.199 336 F CB -1.068 37.837 39.000 -0.158 0.000 0.968 336 F HN 0.298 nan 8.300 nan 0.000 0.478 337 C N 0.771 119.935 119.300 -0.227 0.000 2.413 337 C HA -0.121 4.339 4.460 -0.000 0.000 0.276 337 C C 3.157 177.856 174.990 -0.485 0.000 1.248 337 C CA 1.067 59.865 59.018 -0.367 0.000 1.742 337 C CB -1.987 25.605 27.740 -0.247 0.000 2.017 337 C HN 0.691 nan 8.230 nan 0.000 0.481 338 A N 0.374 122.855 122.820 -0.565 0.000 1.865 338 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 338 A C 2.113 179.327 177.584 -0.617 0.000 1.191 338 A CA 1.769 53.315 52.037 -0.818 0.000 0.623 338 A CB -0.752 17.542 19.000 -1.177 0.000 0.826 338 A HN 0.749 nan 8.150 nan 0.000 0.444 339 Q N -0.669 118.901 119.800 -0.383 0.000 2.170 339 Q HA -0.113 4.227 4.340 -0.000 0.000 0.203 339 Q C 2.159 178.059 176.000 -0.165 0.000 0.976 339 Q CA 1.007 56.713 55.803 -0.162 0.000 0.858 339 Q CB -0.477 28.204 28.738 -0.095 0.000 0.907 339 Q HN 0.704 nan 8.270 nan 0.000 0.433 340 G N 1.760 110.335 108.800 -0.376 0.000 2.491 340 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 340 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 340 G C 1.279 176.073 174.900 -0.176 0.000 1.180 340 G CA 0.805 45.681 45.100 -0.372 0.000 0.774 340 G HN 0.223 nan 8.290 nan 0.000 0.562 341 E N -0.043 120.047 120.200 -0.184 0.000 2.110 341 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 341 E C 2.131 178.811 176.600 0.132 0.000 0.988 341 E CA 0.593 56.952 56.400 -0.068 0.000 0.804 341 E CB -0.354 29.258 29.700 -0.146 0.000 0.745 341 E HN 0.604 nan 8.360 nan 0.000 0.458 342 W N 0.805 122.069 121.300 -0.060 0.000 2.354 342 W HA -0.075 4.585 4.660 -0.000 0.000 0.315 342 W C 2.203 178.754 176.519 0.054 0.000 1.206 342 W CA 0.827 58.202 57.345 0.049 0.000 1.290 342 W CB -0.662 28.869 29.460 0.119 0.000 1.152 342 W HN 0.066 nan 8.180 nan 0.000 0.489 343 M N -0.490 119.272 119.600 0.271 0.000 2.202 343 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 343 M C 2.054 178.436 176.300 0.136 0.000 1.063 343 M CA 1.484 56.907 55.300 0.205 0.000 1.097 343 M CB -1.481 31.199 32.600 0.134 0.000 1.382 343 M HN 0.068 nan 8.290 nan 0.000 0.413 344 R N 0.137 120.684 120.500 0.078 0.000 2.092 344 R HA -0.061 4.278 4.340 -0.000 0.000 0.231 344 R C 2.193 178.531 176.300 0.062 0.000 1.119 344 R CA 0.887 57.012 56.100 0.041 0.000 0.970 344 R CB -0.120 30.181 30.300 0.001 0.000 0.864 344 R HN 0.311 nan 8.270 nan 0.000 0.440 345 L N -0.236 121.044 121.223 0.094 0.000 2.042 345 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 345 L C 2.425 179.323 176.870 0.046 0.000 1.076 345 L CA 1.320 56.208 54.840 0.080 0.000 0.749 345 L CB -0.263 41.861 42.059 0.108 0.000 0.893 345 L HN 0.421 nan 8.230 nan 0.000 0.432 346 C N -1.483 117.850 119.300 0.055 0.000 2.450 346 C HA -0.075 4.384 4.460 -0.000 0.000 0.279 346 C C 2.844 177.837 174.990 0.006 0.000 1.335 346 C CA 1.158 60.191 59.018 0.025 0.000 1.749 346 C CB -0.961 26.826 27.740 0.079 0.000 1.963 346 C HN 0.684 nan 8.230 nan 0.000 0.501 347 T N -1.756 112.823 114.554 0.042 0.000 3.038 347 T HA 0.029 4.379 4.350 -0.000 0.000 0.244 347 T C 1.095 175.815 174.700 0.034 0.000 1.016 347 T CA 1.156 63.280 62.100 0.040 0.000 1.098 347 T CB -0.245 68.684 68.868 0.103 0.000 0.954 347 T HN 0.473 nan 8.240 nan 0.000 0.469 348 S N 0.873 116.590 115.700 0.029 0.000 2.901 348 S HA 0.313 4.783 4.470 -0.000 0.000 0.248 348 S C -0.037 174.575 174.600 0.019 0.000 1.021 348 S CA -0.621 57.591 58.200 0.020 0.000 1.090 348 S CB -0.221 62.985 63.200 0.010 0.000 1.039 348 S HN 0.313 nan 8.310 nan 0.000 0.514 349 T N 4.082 118.650 114.554 0.025 0.000 2.928 349 T HA 0.343 4.693 4.350 -0.000 0.000 0.305 349 T C 0.662 175.376 174.700 0.024 0.000 1.035 349 T CA 0.533 62.651 62.100 0.029 0.000 1.145 349 T CB 0.744 69.633 68.868 0.035 0.000 0.963 349 T HN 0.687 nan 8.240 nan 0.000 0.545 350 T N 0.612 115.181 114.554 0.025 0.000 2.929 350 T HA 0.352 4.702 4.350 -0.000 0.000 0.284 350 T C 1.176 175.892 174.700 0.026 0.000 1.014 350 T CA -0.998 61.115 62.100 0.022 0.000 1.051 350 T CB 1.357 70.236 68.868 0.018 0.000 1.028 350 T HN 0.382 nan 8.240 nan 0.000 0.485 351 E N 1.593 121.807 120.200 0.024 0.000 2.085 351 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 351 E C 2.349 178.966 176.600 0.029 0.000 0.994 351 E CA 1.335 57.750 56.400 0.026 0.000 0.801 351 E CB -0.669 29.045 29.700 0.023 0.000 0.743 351 E HN 0.732 nan 8.360 nan 0.000 0.453 352 S N 0.973 116.688 115.700 0.025 0.000 2.383 352 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 352 S C 1.803 176.422 174.600 0.031 0.000 1.030 352 S CA 1.186 59.401 58.200 0.025 0.000 1.002 352 S CB -0.129 63.083 63.200 0.020 0.000 0.829 352 S HN 0.345 nan 8.310 nan 0.000 0.467 353 E N 0.602 120.822 120.200 0.034 0.000 2.031 353 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 353 E C 2.385 179.017 176.600 0.053 0.000 0.994 353 E CA 1.598 58.023 56.400 0.042 0.000 0.800 353 E CB -0.450 29.276 29.700 0.043 0.000 0.752 353 E HN 0.554 nan 8.360 nan 0.000 0.447 354 V N 0.386 120.332 119.914 0.052 0.000 2.469 354 V HA -0.268 3.852 4.120 -0.000 0.000 0.251 354 V C 2.264 178.394 176.094 0.059 0.000 1.064 354 V CA 2.142 64.477 62.300 0.059 0.000 1.066 354 V CB -0.584 31.270 31.823 0.052 0.000 0.667 354 V HN 0.135 nan 8.190 nan 0.000 0.461 355 K N 0.640 121.070 120.400 0.049 0.000 2.002 355 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 355 K C 2.586 179.217 176.600 0.052 0.000 1.048 355 K CA 1.917 58.231 56.287 0.046 0.000 0.930 355 K CB -0.338 32.184 32.500 0.036 0.000 0.714 355 K HN 0.508 nan 8.250 nan 0.000 0.438 356 R N 0.135 120.666 120.500 0.052 0.000 2.073 356 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 356 R C 2.222 178.579 176.300 0.095 0.000 1.134 356 R CA 1.455 57.591 56.100 0.059 0.000 0.952 356 R CB -0.418 29.910 30.300 0.046 0.000 0.850 356 R HN 0.320 nan 8.270 nan 0.000 0.433 357 A N 1.379 124.259 122.820 0.100 0.000 1.892 357 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 357 A C 2.043 179.705 177.584 0.130 0.000 1.188 357 A CA 1.995 54.114 52.037 0.137 0.000 0.631 357 A CB -0.437 18.634 19.000 0.118 0.000 0.822 357 A HN 0.388 nan 8.150 nan 0.000 0.447 358 K N -0.383 120.073 120.400 0.092 0.000 2.026 358 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 358 K C 1.925 178.562 176.600 0.061 0.000 1.048 358 K CA 1.458 57.789 56.287 0.073 0.000 0.929 358 K CB -0.256 32.285 32.500 0.068 0.000 0.713 358 K HN 0.425 nan 8.250 nan 0.000 0.439 359 N N 0.556 119.293 118.700 0.062 0.000 2.043 359 N HA -0.199 4.541 4.740 -0.000 0.000 0.193 359 N C 1.837 177.379 175.510 0.052 0.000 1.037 359 N CA 1.456 54.526 53.050 0.034 0.000 0.851 359 N CB -0.633 37.870 38.487 0.028 0.000 1.027 359 N HN 0.297 nan 8.380 nan 0.000 0.422 360 H N 0.858 119.931 119.070 0.005 0.000 2.353 360 H HA -0.083 4.473 4.556 -0.000 0.000 0.298 360 H C 2.002 177.335 175.328 0.009 0.000 1.103 360 H CA 1.364 57.419 56.048 0.010 0.000 1.293 360 H CB -0.556 29.226 29.762 0.033 0.000 1.372 360 H HN 0.109 nan 8.280 nan 0.000 0.501 361 L N 0.949 122.113 121.223 -0.098 0.000 1.989 361 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 361 L C 2.367 179.154 176.870 -0.138 0.000 1.071 361 L CA 1.845 56.593 54.840 -0.154 0.000 0.749 361 L CB -0.796 41.237 42.059 -0.042 0.000 0.890 361 L HN 0.235 nan 8.230 nan 0.000 0.431 362 R N -0.866 119.601 120.500 -0.055 0.000 2.103 362 R HA -0.173 4.167 4.340 -0.000 0.000 0.242 362 R C 2.232 178.508 176.300 -0.039 0.000 1.142 362 R CA 1.707 57.804 56.100 -0.005 0.000 0.960 362 R CB -0.743 29.582 30.300 0.042 0.000 0.858 362 R HN 0.421 nan 8.270 nan 0.000 0.439 363 S N 0.583 116.232 115.700 -0.084 0.000 2.383 363 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 363 S C 2.058 176.599 174.600 -0.098 0.000 1.030 363 S CA 1.308 59.459 58.200 -0.082 0.000 1.002 363 S CB -0.152 63.010 63.200 -0.064 0.000 0.829 363 S HN 0.512 nan 8.310 nan 0.000 0.467 364 A N 1.497 124.210 122.820 -0.178 0.000 1.897 364 A HA 0.020 4.340 4.320 -0.000 0.000 0.215 364 A C 2.094 179.612 177.584 -0.110 0.000 1.181 364 A CA 1.462 53.398 52.037 -0.167 0.000 0.620 364 A CB -0.633 18.214 19.000 -0.255 0.000 0.821 364 A HN 0.535 nan 8.150 nan 0.000 0.443 365 M N -0.162 119.370 119.600 -0.114 0.000 2.106 365 M HA -0.151 4.329 4.480 -0.000 0.000 0.259 365 M C 1.797 178.092 176.300 -0.008 0.000 1.068 365 M CA 2.137 57.388 55.300 -0.082 0.000 1.100 365 M CB -0.230 32.327 32.600 -0.071 0.000 1.351 365 M HN 0.180 nan 8.290 nan 0.000 0.404 366 V N 0.881 120.801 119.914 0.010 0.000 2.358 366 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 366 V C 2.652 178.750 176.094 0.008 0.000 1.047 366 V CA 1.779 64.099 62.300 0.034 0.000 1.035 366 V CB -1.243 30.611 31.823 0.051 0.000 0.658 366 V HN 0.671 nan 8.190 nan 0.000 0.452 367 A N -0.916 121.896 122.820 -0.013 0.000 2.178 367 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 367 A C 2.046 179.621 177.584 -0.015 0.000 1.157 367 A CA 1.035 53.064 52.037 -0.015 0.000 0.689 367 A CB -0.327 18.658 19.000 -0.024 0.000 0.787 367 A HN 0.566 nan 8.150 nan 0.000 0.465 368 Q N -0.740 119.049 119.800 -0.019 0.000 2.436 368 Q HA 0.085 4.425 4.340 -0.000 0.000 0.209 368 Q C 0.200 176.186 176.000 -0.022 0.000 0.965 368 Q CA 0.688 56.480 55.803 -0.019 0.000 0.910 368 Q CB -0.005 28.722 28.738 -0.019 0.000 0.980 368 Q HN 0.681 nan 8.270 nan 0.000 0.491 369 L N 0.624 121.838 121.223 -0.015 0.000 2.960 369 L HA 0.299 4.639 4.340 -0.000 0.000 0.274 369 L C -0.410 176.453 176.870 -0.012 0.000 1.327 369 L CA -0.307 54.519 54.840 -0.023 0.000 0.860 369 L CB 0.621 42.668 42.059 -0.019 0.000 1.239 369 L HN -0.192 nan 8.230 nan 0.000 0.551 370 D N 1.746 122.141 120.400 -0.008 0.000 2.970 370 D HA 0.537 5.177 4.640 -0.000 0.000 0.282 370 D C 0.363 176.664 176.300 0.002 0.000 1.291 370 D CA 0.299 54.298 54.000 -0.001 0.000 0.967 370 D CB 0.606 41.407 40.800 0.001 0.000 1.017 370 D HN 0.465 nan 8.370 nan 0.000 0.512 371 G N -0.240 108.559 108.800 -0.002 0.000 2.335 371 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.592 371 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.592 371 G C 0.975 175.873 174.900 -0.003 0.000 1.442 371 G CA -0.154 44.948 45.100 0.004 0.000 0.976 371 G HN 0.124 nan 8.290 nan 0.000 0.652 372 T N -1.923 112.634 114.554 0.006 0.000 2.684 372 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 372 T C 2.367 177.070 174.700 0.004 0.000 1.036 372 T CA 3.060 65.163 62.100 0.005 0.000 1.148 372 T CB -0.882 67.998 68.868 0.020 0.000 0.863 372 T HN 0.884 nan 8.240 nan 0.000 0.436 373 T N 3.135 117.701 114.554 0.020 0.000 2.622 373 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 373 T C -0.301 174.372 174.700 -0.044 0.000 1.047 373 T CA 1.708 63.806 62.100 -0.003 0.000 1.159 373 T CB -1.546 67.340 68.868 0.031 0.000 0.863 373 T HN 0.390 nan 8.240 nan 0.000 0.422 374 P HA -0.039 nan 4.420 nan 0.000 0.215 374 P C 1.728 178.971 177.300 -0.095 0.000 1.153 374 P CA 0.615 63.687 63.100 -0.047 0.000 0.853 374 P CB -0.286 31.400 31.700 -0.023 0.000 0.788 375 V N -0.617 119.244 119.914 -0.087 0.000 2.287 375 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 375 V C 2.663 178.637 176.094 -0.200 0.000 1.053 375 V CA 2.058 64.283 62.300 -0.124 0.000 1.027 375 V CB -1.565 30.207 31.823 -0.086 0.000 0.646 375 V HN 0.264 nan 8.190 nan 0.000 0.447 376 C N 0.252 119.451 119.300 -0.170 0.000 2.413 376 C HA -0.210 4.250 4.460 -0.000 0.000 0.277 376 C C 2.946 177.543 174.990 -0.654 0.000 1.228 376 C CA 1.894 60.762 59.018 -0.250 0.000 1.731 376 C CB -0.808 26.933 27.740 0.001 0.000 2.042 376 C HN 0.732 nan 8.230 nan 0.000 0.468 377 E N 0.082 119.985 120.200 -0.494 0.000 2.171 377 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 377 E C 1.971 178.218 176.600 -0.588 0.000 0.997 377 E CA 2.384 58.444 56.400 -0.566 0.000 0.810 377 E CB -0.392 29.267 29.700 -0.067 0.000 0.738 377 E HN 0.666 nan 8.360 nan 0.000 0.467 378 T N 0.095 114.395 114.554 -0.424 0.000 2.857 378 T HA 0.016 4.366 4.350 -0.000 0.000 0.266 378 T C 1.832 176.221 174.700 -0.519 0.000 1.048 378 T CA 1.148 63.008 62.100 -0.399 0.000 1.139 378 T CB -0.163 68.482 68.868 -0.372 0.000 0.874 378 T HN 0.143 nan 8.240 nan 0.000 0.455 379 I N 1.242 121.505 120.570 -0.512 0.000 2.110 379 I HA -0.074 4.096 4.170 -0.000 0.000 0.236 379 I C 2.975 178.843 176.117 -0.415 0.000 1.068 379 I CA 1.361 62.421 61.300 -0.400 0.000 1.333 379 I CB -0.914 36.895 38.000 -0.318 0.000 1.054 379 I HN 0.292 nan 8.210 nan 0.000 0.402 380 G N 0.081 108.428 108.800 -0.755 0.000 2.505 380 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 380 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 380 G C 1.757 176.377 174.900 -0.466 0.000 1.145 380 G CA 1.399 46.053 45.100 -0.744 0.000 0.761 380 G HN 0.386 nan 8.290 nan 0.000 0.571 381 S N -0.706 114.673 115.700 -0.536 0.000 2.377 381 S HA 0.005 4.475 4.470 -0.000 0.000 0.223 381 S C 1.899 176.362 174.600 -0.229 0.000 1.030 381 S CA 0.632 58.646 58.200 -0.310 0.000 0.970 381 S CB -0.422 62.615 63.200 -0.272 0.000 0.830 381 S HN 0.585 nan 8.310 nan 0.000 0.473 382 H N 1.275 120.180 119.070 -0.275 0.000 2.265 382 H HA -0.067 4.489 4.556 -0.000 0.000 0.295 382 H C 2.156 177.411 175.328 -0.122 0.000 1.084 382 H CA 1.570 57.544 56.048 -0.124 0.000 1.261 382 H CB -0.316 29.442 29.762 -0.006 0.000 1.360 382 H HN 0.231 nan 8.280 nan 0.000 0.487 383 L N 0.087 121.323 121.223 0.021 0.000 1.990 383 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 383 L C 2.702 179.549 176.870 -0.038 0.000 1.072 383 L CA 0.764 55.599 54.840 -0.008 0.000 0.755 383 L CB -0.470 41.577 42.059 -0.021 0.000 0.889 383 L HN 0.201 nan 8.230 nan 0.000 0.432 384 L N -0.039 121.140 121.223 -0.073 0.000 2.012 384 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 384 L C 2.324 179.112 176.870 -0.135 0.000 1.073 384 L CA 1.888 56.688 54.840 -0.068 0.000 0.748 384 L CB -0.785 41.246 42.059 -0.047 0.000 0.891 384 L HN 0.313 nan 8.230 nan 0.000 0.431 385 N N -1.958 116.542 118.700 -0.334 0.000 2.240 385 N HA -0.094 4.646 4.740 -0.000 0.000 0.187 385 N C 1.676 176.975 175.510 -0.352 0.000 1.042 385 N CA 1.142 53.854 53.050 -0.564 0.000 0.861 385 N CB -0.350 37.254 38.487 -1.472 0.000 1.026 385 N HN 0.270 nan 8.380 nan 0.000 0.441 386 Y N 0.740 120.930 120.300 -0.182 0.000 2.529 386 Y HA 0.184 4.734 4.550 -0.000 0.000 0.290 386 Y C 1.971 177.834 175.900 -0.062 0.000 1.177 386 Y CA 0.362 58.403 58.100 -0.099 0.000 1.305 386 Y CB -0.423 37.916 38.460 -0.201 0.000 1.047 386 Y HN 0.268 nan 8.280 nan 0.000 0.522 387 G N 0.080 108.919 108.800 0.064 0.000 2.640 387 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.226 387 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.226 387 G C 0.913 175.834 174.900 0.034 0.000 1.222 387 G CA 0.525 45.653 45.100 0.047 0.000 0.729 387 G HN 0.430 nan 8.290 nan 0.000 0.516 388 R N 0.226 120.750 120.500 0.040 0.000 3.151 388 R HA 0.847 5.187 4.340 -0.000 0.000 0.231 388 R C -0.202 176.127 176.300 0.049 0.000 1.511 388 R CA -0.673 55.436 56.100 0.015 0.000 1.047 388 R CB 0.686 30.974 30.300 -0.019 0.000 1.565 388 R HN 0.338 nan 8.270 nan 0.000 0.513 389 R N 0.482 120.996 120.500 0.023 0.000 2.540 389 R HA 0.512 4.852 4.340 -0.000 0.000 0.287 389 R C -0.859 175.461 176.300 0.032 0.000 0.980 389 R CA -0.527 55.631 56.100 0.097 0.000 0.966 389 R CB 0.682 30.970 30.300 -0.021 0.000 1.106 389 R HN 0.682 nan 8.270 nan 0.000 0.480 390 I N 3.664 124.353 120.570 0.199 0.000 2.411 390 I HA 0.240 4.410 4.170 -0.000 0.000 0.284 390 I C -0.166 175.803 176.117 -0.247 0.000 1.012 390 I CA -0.766 60.356 61.300 -0.298 0.000 1.119 390 I CB 1.828 39.252 38.000 -0.960 0.000 1.261 390 I HN 0.801 nan 8.210 nan 0.000 0.448 391 S N 5.999 121.546 115.700 -0.254 0.000 2.576 391 S HA 0.324 4.793 4.470 -0.000 0.000 0.276 391 S C 1.223 175.763 174.600 -0.100 0.000 1.339 391 S CA -0.736 57.378 58.200 -0.143 0.000 1.039 391 S CB 1.214 64.340 63.200 -0.124 0.000 0.902 391 S HN 0.595 nan 8.310 nan 0.000 0.516 392 L N 0.900 122.145 121.223 0.038 0.000 2.081 392 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 392 L C 2.857 179.768 176.870 0.069 0.000 1.080 392 L CA 2.064 56.993 54.840 0.147 0.000 0.754 392 L CB -0.776 41.349 42.059 0.110 0.000 0.893 392 L HN 0.931 nan 8.230 nan 0.000 0.433 393 E N 0.554 120.736 120.200 -0.029 0.000 2.110 393 E HA -0.286 4.064 4.350 -0.000 0.000 0.193 393 E C 2.063 178.637 176.600 -0.043 0.000 0.988 393 E CA 1.527 57.889 56.400 -0.063 0.000 0.804 393 E CB 0.095 29.743 29.700 -0.087 0.000 0.745 393 E HN 0.543 nan 8.360 nan 0.000 0.458 394 E N -0.268 119.881 120.200 -0.085 0.000 2.021 394 E HA -0.161 4.189 4.350 -0.000 0.000 0.189 394 E C 1.848 178.443 176.600 -0.009 0.000 0.980 394 E CA 0.946 57.270 56.400 -0.126 0.000 0.803 394 E CB -0.390 29.133 29.700 -0.294 0.000 0.766 394 E HN 0.414 nan 8.360 nan 0.000 0.449 395 W N 1.813 123.097 121.300 -0.026 0.000 2.301 395 W HA -0.283 4.377 4.660 -0.000 0.000 0.325 395 W C 2.419 178.941 176.519 0.005 0.000 1.250 395 W CA 0.891 58.227 57.345 -0.015 0.000 1.261 395 W CB -0.377 29.085 29.460 0.003 0.000 1.157 395 W HN 0.310 nan 8.180 nan 0.000 0.473 396 D N -0.089 120.481 120.400 0.283 0.000 2.133 396 D HA -0.231 4.409 4.640 -0.000 0.000 0.195 396 D C 2.141 178.522 176.300 0.136 0.000 0.997 396 D CA 1.933 56.045 54.000 0.187 0.000 0.840 396 D CB -0.377 40.498 40.800 0.126 0.000 0.947 396 D HN 0.128 nan 8.370 nan 0.000 0.452 397 S N 0.114 115.872 115.700 0.096 0.000 2.354 397 S HA -0.195 4.274 4.470 -0.000 0.000 0.219 397 S C 2.130 176.783 174.600 0.089 0.000 1.035 397 S CA 1.491 59.729 58.200 0.064 0.000 1.037 397 S CB -0.153 63.060 63.200 0.022 0.000 0.956 397 S HN 0.274 nan 8.310 nan 0.000 0.428 398 R N 0.444 121.013 120.500 0.116 0.000 2.133 398 R HA -0.137 4.203 4.340 -0.000 0.000 0.245 398 R C 2.374 178.755 176.300 0.134 0.000 1.137 398 R CA 2.140 58.323 56.100 0.138 0.000 0.947 398 R CB -0.852 29.586 30.300 0.229 0.000 0.865 398 R HN 0.501 nan 8.270 nan 0.000 0.437 399 I N 0.575 121.237 120.570 0.153 0.000 2.151 399 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 399 I C 2.223 178.396 176.117 0.094 0.000 1.080 399 I CA 1.407 62.776 61.300 0.115 0.000 1.339 399 I CB -0.291 37.775 38.000 0.110 0.000 1.039 399 I HN 0.140 nan 8.210 nan 0.000 0.409 400 S N 0.691 116.447 115.700 0.094 0.000 2.400 400 S HA -0.168 4.302 4.470 -0.000 0.000 0.232 400 S C 2.208 176.846 174.600 0.064 0.000 1.025 400 S CA 1.214 59.461 58.200 0.078 0.000 0.993 400 S CB -0.358 62.888 63.200 0.077 0.000 0.808 400 S HN 0.569 nan 8.310 nan 0.000 0.478 401 A N 1.302 124.160 122.820 0.064 0.000 1.972 401 A HA 0.064 4.384 4.320 -0.000 0.000 0.219 401 A C 1.115 178.729 177.584 0.050 0.000 1.169 401 A CA 0.589 52.657 52.037 0.052 0.000 0.635 401 A CB -0.625 18.406 19.000 0.052 0.000 0.810 401 A HN 0.299 nan 8.150 nan 0.000 0.446 402 V N 2.414 122.362 119.914 0.058 0.000 2.673 402 V HA 0.283 4.403 4.120 -0.000 0.000 0.303 402 V C -0.112 176.010 176.094 0.047 0.000 1.046 402 V CA 0.288 62.620 62.300 0.053 0.000 1.126 402 V CB 0.457 32.317 31.823 0.061 0.000 0.934 402 V HN 0.722 nan 8.190 nan 0.000 0.487 403 D N 3.195 123.619 120.400 0.040 0.000 2.583 403 D HA 0.495 5.135 4.640 -0.000 0.000 0.248 403 D C 0.591 176.910 176.300 0.031 0.000 1.209 403 D CA -0.071 53.950 54.000 0.035 0.000 0.848 403 D CB 1.884 42.702 40.800 0.030 0.000 1.431 403 D HN 0.489 nan 8.370 nan 0.000 0.436 404 A N 1.442 124.279 122.820 0.030 0.000 1.873 404 A HA -0.357 3.962 4.320 -0.000 0.000 0.219 404 A C 2.136 179.731 177.584 0.019 0.000 1.269 404 A CA 3.439 55.491 52.037 0.026 0.000 0.671 404 A CB -1.023 17.991 19.000 0.023 0.000 0.842 404 A HN 0.732 nan 8.150 nan 0.000 0.460 405 R N -0.680 119.829 120.500 0.015 0.000 2.133 405 R HA -0.222 4.118 4.340 -0.000 0.000 0.245 405 R C 2.276 178.581 176.300 0.008 0.000 1.137 405 R CA 2.636 58.741 56.100 0.009 0.000 0.947 405 R CB -0.653 29.652 30.300 0.008 0.000 0.865 405 R HN 0.640 nan 8.270 nan 0.000 0.437 406 M N -0.692 118.917 119.600 0.015 0.000 2.080 406 M HA -0.183 4.297 4.480 -0.000 0.000 0.260 406 M C 1.916 178.224 176.300 0.012 0.000 1.068 406 M CA 1.923 57.233 55.300 0.016 0.000 1.109 406 M CB -0.065 32.550 32.600 0.025 0.000 1.342 406 M HN 0.166 nan 8.290 nan 0.000 0.405 407 V N 0.650 120.574 119.914 0.017 0.000 2.255 407 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 407 V C 2.373 178.465 176.094 -0.003 0.000 1.051 407 V CA 2.100 64.408 62.300 0.013 0.000 1.018 407 V CB -0.795 31.046 31.823 0.031 0.000 0.641 407 V HN 0.500 nan 8.190 nan 0.000 0.445 408 R N -0.201 120.299 120.500 -0.000 0.000 2.080 408 R HA -0.180 4.160 4.340 -0.000 0.000 0.236 408 R C 2.126 178.410 176.300 -0.026 0.000 1.137 408 R CA 1.927 58.020 56.100 -0.012 0.000 0.943 408 R CB -0.681 29.613 30.300 -0.010 0.000 0.846 408 R HN 0.557 nan 8.270 nan 0.000 0.431 409 D N 0.285 120.673 120.400 -0.019 0.000 2.092 409 D HA -0.142 4.498 4.640 -0.000 0.000 0.193 409 D C 2.062 178.356 176.300 -0.011 0.000 0.994 409 D CA 1.281 55.268 54.000 -0.022 0.000 0.828 409 D CB -0.366 40.428 40.800 -0.011 0.000 0.963 409 D HN 0.022 nan 8.370 nan 0.000 0.450 410 V N 0.900 120.817 119.914 0.005 0.000 2.295 410 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 410 V C 2.805 178.911 176.094 0.019 0.000 1.049 410 V CA 1.373 63.698 62.300 0.041 0.000 1.024 410 V CB -0.600 31.222 31.823 -0.002 0.000 0.648 410 V HN 0.282 nan 8.190 nan 0.000 0.447 411 C N -0.346 118.907 119.300 -0.078 0.000 2.432 411 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 411 C C 3.161 178.077 174.990 -0.123 0.000 1.249 411 C CA 1.372 60.283 59.018 -0.178 0.000 1.725 411 C CB -1.061 26.590 27.740 -0.148 0.000 2.028 411 C HN 0.614 nan 8.230 nan 0.000 0.477 412 S N 0.522 116.186 115.700 -0.059 0.000 2.359 412 S HA -0.275 4.195 4.470 -0.000 0.000 0.223 412 S C 1.875 176.455 174.600 -0.034 0.000 1.039 412 S CA 1.897 60.082 58.200 -0.025 0.000 1.042 412 S CB -0.454 62.702 63.200 -0.074 0.000 0.915 412 S HN 0.700 nan 8.310 nan 0.000 0.439 413 K N -0.121 120.244 120.400 -0.059 0.000 2.059 413 K HA -0.213 4.107 4.320 -0.000 0.000 0.212 413 K C 1.578 177.992 176.600 -0.310 0.000 1.050 413 K CA 1.879 58.075 56.287 -0.150 0.000 0.927 413 K CB -0.242 32.191 32.500 -0.111 0.000 0.714 413 K HN 0.439 nan 8.250 nan 0.000 0.447 414 Y N -0.647 119.494 120.300 -0.265 0.000 2.497 414 Y HA 0.181 4.730 4.550 -0.000 0.000 0.265 414 Y C 1.648 177.301 175.900 -0.411 0.000 1.111 414 Y CA 0.151 58.035 58.100 -0.360 0.000 1.288 414 Y CB 0.429 38.578 38.460 -0.518 0.000 1.082 414 Y HN 0.021 nan 8.280 nan 0.000 0.536 415 I N -2.734 117.683 120.570 -0.255 0.000 3.196 415 I HA -0.052 4.118 4.170 -0.000 0.000 0.248 415 I C 0.203 176.270 176.117 -0.083 0.000 1.105 415 I CA -0.256 60.864 61.300 -0.301 0.000 1.482 415 I CB -0.295 37.421 38.000 -0.473 0.000 1.400 415 I HN -0.181 nan 8.210 nan 0.000 0.464 416 Y N 3.981 124.219 120.300 -0.104 0.000 2.881 416 Y HA -0.197 4.353 4.550 -0.000 0.000 0.335 416 Y C 0.574 176.482 175.900 0.014 0.000 1.263 416 Y CA 0.549 58.647 58.100 -0.004 0.000 1.572 416 Y CB -0.263 38.198 38.460 0.001 0.000 1.237 416 Y HN 0.235 nan 8.280 nan 0.000 0.568 417 D N 3.027 123.172 120.400 -0.425 0.000 2.697 417 D HA -0.217 4.423 4.640 -0.000 0.000 0.235 417 D C -1.142 175.121 176.300 -0.061 0.000 1.167 417 D CA 0.765 54.634 54.000 -0.219 0.000 0.656 417 D CB -0.475 40.200 40.800 -0.209 0.000 1.025 417 D HN 0.357 nan 8.370 nan 0.000 0.419 418 K N -0.001 120.383 120.400 -0.027 0.000 2.259 418 K HA 0.497 4.817 4.320 -0.000 0.000 0.249 418 K C -0.297 176.354 176.600 0.085 0.000 0.942 418 K CA -0.627 55.663 56.287 0.005 0.000 0.816 418 K CB 1.747 34.220 32.500 -0.046 0.000 1.155 418 K HN 0.118 nan 8.250 nan 0.000 0.428 419 C N 4.389 123.775 119.300 0.143 0.000 2.349 419 C HA 0.299 4.759 4.460 -0.000 0.000 0.348 419 C C -1.473 173.724 174.990 0.344 0.000 1.223 419 C CA -1.098 58.073 59.018 0.255 0.000 1.746 419 C CB -0.248 27.647 27.740 0.258 0.000 2.360 419 C HN 0.525 nan 8.230 nan 0.000 0.533 420 P HA 0.432 nan 4.420 nan 0.000 0.277 420 P C -0.951 176.570 177.300 0.368 0.000 1.271 420 P CA -0.162 63.149 63.100 0.352 0.000 0.795 420 P CB 1.063 32.900 31.700 0.228 0.000 1.101 421 A N 0.846 123.843 122.820 0.296 0.000 2.318 421 A HA 0.636 4.956 4.320 -0.000 0.000 0.324 421 A C -0.972 176.652 177.584 0.067 0.000 1.170 421 A CA -0.586 51.497 52.037 0.076 0.000 0.810 421 A CB 0.353 19.286 19.000 -0.112 0.000 1.198 421 A HN 0.544 nan 8.150 nan 0.000 0.484 422 L N 1.973 123.228 121.223 0.053 0.000 2.370 422 L HA 0.927 5.267 4.340 -0.000 0.000 0.266 422 L C -0.307 176.556 176.870 -0.011 0.000 1.002 422 L CA -0.117 54.731 54.840 0.014 0.000 0.818 422 L CB 2.088 44.184 42.059 0.063 0.000 1.325 422 L HN 1.050 nan 8.230 nan 0.000 0.418 423 A N 3.523 126.321 122.820 -0.036 0.000 2.408 423 A HA 0.954 5.273 4.320 -0.000 0.000 0.295 423 A C -1.378 176.195 177.584 -0.020 0.000 1.040 423 A CA 0.056 52.091 52.037 -0.004 0.000 0.707 423 A CB 1.438 20.447 19.000 0.016 0.000 1.235 423 A HN 1.246 nan 8.150 nan 0.000 0.418 424 A N 1.604 124.437 122.820 0.022 0.000 2.422 424 A HA 0.817 5.137 4.320 -0.000 0.000 0.302 424 A C -1.117 176.511 177.584 0.073 0.000 1.041 424 A CA -0.521 51.524 52.037 0.012 0.000 0.708 424 A CB 1.558 20.556 19.000 -0.002 0.000 1.257 424 A HN 1.479 nan 8.150 nan 0.000 0.414 425 V N 1.176 121.140 119.914 0.083 0.000 2.925 425 V HA 0.891 5.011 4.120 -0.000 0.000 0.311 425 V C 0.772 176.927 176.094 0.102 0.000 1.104 425 V CA 0.562 62.924 62.300 0.103 0.000 0.954 425 V CB 1.290 33.160 31.823 0.079 0.000 1.022 425 V HN 2.500 nan 8.190 nan 0.000 0.427 426 G N 4.463 113.314 108.800 0.086 0.000 2.466 426 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.218 426 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.218 426 G C -2.697 172.243 174.900 0.066 0.000 1.237 426 G CA -0.122 45.027 45.100 0.082 0.000 0.954 426 G HN 0.675 nan 8.290 nan 0.000 0.580 427 P HA 0.281 nan 4.420 nan 0.000 0.220 427 P C 1.048 178.382 177.300 0.056 0.000 1.806 427 P CA 0.042 63.175 63.100 0.054 0.000 0.976 427 P CB -1.069 30.664 31.700 0.054 0.000 1.952 428 I N -2.624 117.978 120.570 0.054 0.000 3.684 428 I HA 0.146 4.315 4.170 -0.000 0.000 0.308 428 I C 1.533 177.676 176.117 0.044 0.000 1.263 428 I CA -0.092 61.239 61.300 0.053 0.000 1.174 428 I CB -0.568 37.460 38.000 0.048 0.000 1.021 428 I HN 0.010 nan 8.210 nan 0.000 0.451 429 E N 1.615 121.838 120.200 0.037 0.000 2.110 429 E HA -0.296 4.053 4.350 -0.000 0.000 0.193 429 E C 2.091 178.707 176.600 0.027 0.000 0.988 429 E CA 1.359 57.776 56.400 0.028 0.000 0.804 429 E CB 0.005 29.718 29.700 0.022 0.000 0.745 429 E HN 0.767 nan 8.360 nan 0.000 0.458 430 Q N 0.485 120.303 119.800 0.030 0.000 2.020 430 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 430 Q C 1.072 177.090 176.000 0.030 0.000 0.982 430 Q CA 0.847 56.663 55.803 0.023 0.000 0.838 430 Q CB -0.155 28.595 28.738 0.021 0.000 0.899 430 Q HN 0.317 nan 8.270 nan 0.000 0.423 431 L N 1.074 122.329 121.223 0.052 0.000 2.485 431 L HA 0.325 4.665 4.340 -0.000 0.000 0.275 431 L C -0.878 176.019 176.870 0.044 0.000 1.207 431 L CA 0.292 55.171 54.840 0.064 0.000 0.855 431 L CB 0.565 42.682 42.059 0.095 0.000 1.114 431 L HN 0.269 nan 8.230 nan 0.000 0.485 432 L N 2.977 124.222 121.223 0.037 0.000 2.999 432 L HA 0.350 4.690 4.340 -0.000 0.000 0.274 432 L C -1.566 175.322 176.870 0.030 0.000 1.044 432 L CA -0.640 54.220 54.840 0.033 0.000 0.943 432 L CB 1.595 43.670 42.059 0.026 0.000 1.522 432 L HN 0.926 nan 8.230 nan 0.000 0.400 433 D N 0.701 121.128 120.400 0.045 0.000 5.581 433 D HA -0.281 4.359 4.640 -0.000 0.000 0.244 433 D C 0.123 176.464 176.300 0.067 0.000 1.377 433 D CA 1.209 55.245 54.000 0.061 0.000 1.413 433 D CB -0.122 40.703 40.800 0.042 0.000 0.741 433 D HN 0.558 nan 8.370 nan 0.000 0.393 434 Y N 4.800 125.106 120.300 0.011 0.000 2.114 434 Y HA -0.272 4.278 4.550 -0.000 0.000 0.282 434 Y C 2.074 177.989 175.900 0.025 0.000 1.165 434 Y CA 2.437 60.545 58.100 0.014 0.000 1.148 434 Y CB -0.166 38.298 38.460 0.006 0.000 0.972 434 Y HN 0.507 nan 8.280 nan 0.000 0.504 435 N N 0.155 118.936 118.700 0.136 0.000 2.036 435 N HA -0.204 4.536 4.740 -0.000 0.000 0.195 435 N C 1.876 177.374 175.510 -0.019 0.000 1.037 435 N CA 1.587 54.683 53.050 0.077 0.000 0.855 435 N CB -0.367 38.180 38.487 0.100 0.000 1.033 435 N HN 0.307 nan 8.380 nan 0.000 0.423 436 R N 0.994 121.486 120.500 -0.014 0.000 2.117 436 R HA -0.037 4.303 4.340 -0.000 0.000 0.243 436 R C 2.267 178.522 176.300 -0.075 0.000 1.143 436 R CA 0.668 56.751 56.100 -0.028 0.000 0.968 436 R CB -0.846 29.449 30.300 -0.008 0.000 0.863 436 R HN 0.425 nan 8.270 nan 0.000 0.444 437 I N 0.021 120.512 120.570 -0.133 0.000 2.500 437 I HA -0.172 3.998 4.170 -0.000 0.000 0.252 437 I C 2.499 178.474 176.117 -0.238 0.000 1.142 437 I CA 0.710 61.903 61.300 -0.179 0.000 1.451 437 I CB -0.216 37.645 38.000 -0.232 0.000 1.093 437 I HN 0.003 nan 8.210 nan 0.000 0.430 438 R N 1.302 121.606 120.500 -0.326 0.000 2.120 438 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 438 R C 2.078 178.334 176.300 -0.073 0.000 1.123 438 R CA 1.638 57.607 56.100 -0.218 0.000 0.975 438 R CB -0.518 29.707 30.300 -0.125 0.000 0.866 438 R HN 0.119 nan 8.270 nan 0.000 0.446 439 S N -0.741 114.895 115.700 -0.108 0.000 2.522 439 S HA 0.058 4.528 4.470 -0.000 0.000 0.227 439 S C 1.507 175.798 174.600 -0.516 0.000 0.986 439 S CA 0.774 58.793 58.200 -0.301 0.000 0.929 439 S CB 0.191 63.281 63.200 -0.184 0.000 0.769 439 S HN 0.641 nan 8.310 nan 0.000 0.529 440 G N 0.772 109.421 108.800 -0.252 0.000 2.848 440 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.208 440 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.208 440 G C 1.000 175.820 174.900 -0.135 0.000 1.152 440 G CA 0.135 45.122 45.100 -0.188 0.000 0.789 440 G HN 0.349 nan 8.290 nan 0.000 0.531 441 M N 0.128 119.644 119.600 -0.139 0.000 2.561 441 M HA 0.274 4.754 4.480 -0.000 0.000 0.238 441 M C -0.215 175.987 176.300 -0.163 0.000 1.131 441 M CA -0.243 55.034 55.300 -0.039 0.000 1.046 441 M CB -1.063 31.550 32.600 0.022 0.000 1.532 441 M HN 0.470 nan 8.290 nan 0.000 0.497 442 Y N -3.879 116.306 120.300 -0.192 0.000 2.544 442 Y HA 0.504 5.054 4.550 -0.000 0.000 0.342 442 Y C -0.872 175.180 175.900 0.254 0.000 1.062 442 Y CA -2.358 55.555 58.100 -0.312 0.000 1.023 442 Y CB 0.216 38.355 38.460 -0.535 0.000 1.308 442 Y HN 0.266 nan 8.280 nan 0.000 0.457 443 W N 3.517 125.113 121.300 0.493 0.000 3.093 443 W HA 0.118 4.777 4.660 -0.000 0.000 0.454 443 W C -1.459 175.159 176.519 0.165 0.000 1.837 443 W CA 0.683 58.237 57.345 0.349 0.000 0.463 443 W CB -1.097 28.537 29.460 0.290 0.000 2.860 443 W HN 1.353 nan 8.180 nan 0.000 0.425 444 I N 0.000 120.713 120.570 0.238 0.000 2.984 444 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 444 I CA 0.000 61.238 61.300 -0.104 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