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 3cwb_1_O DATA FIRST_RESID 18 DATA SEQUENCE CPGAEDLEIT KLPNGLIIAS LENFSPASRI GVFIKAGSRY ETTANLGTAH DATA SEQUENCE LLRLASPLTT KGASSFRITR GIEAVGGSLS VYSTREKMTY CVECLRDHVD DATA SEQUENCE TVMEYLLNVT TAPEFRPWEV TDLQPQLKVD KAVAFQSPQV GVLENLHAAA DATA SEQUENCE YKTALANPLY CPDYRIGKIT SEQLHHFVQN NFTSARMALV GIGVKHSDLK DATA SEQUENCE QVAEQFLNIR SGAGTSSAKA TYWGGEIREQ NGHSLVHAAV VTEGAAVGSA DATA SEQUENCE EANAFSVLQH VLGAGPLIKR GSSVTSKLYQ GVAKATTQPF DASAFNVNYS DATA SEQUENCE DSGLFGFYTI SQAAHAGEVI RAAMNQLKAA AQGGVTEEDV TKAKNQLKAT DATA SEQUENCE YLMSVETAQG LLNEIGSEAL LSGTHTAPSV VAQKIDSVTS ADVVNAAKKF DATA SEQUENCE VSGKKSMAAS GDLGSTPFLD EL 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 18 C HA 0.000 nan 4.460 nan 0.000 0.325 18 C C 0.000 174.887 174.990 -0.171 0.000 1.270 18 C CA 0.000 58.966 59.018 -0.086 0.000 1.963 18 C CB 0.000 27.699 27.740 -0.069 0.000 2.134 19 P HA 0.357 nan 4.420 nan 0.000 0.273 19 P C 0.526 177.523 177.300 -0.506 0.000 1.193 19 P CA 1.036 63.710 63.100 -0.710 0.000 0.777 19 P CB 0.304 31.257 31.700 -1.245 0.000 0.803 20 G N -1.251 107.230 108.800 -0.531 0.000 3.508 20 G HA2 0.611 4.571 3.960 0.000 0.000 0.172 20 G HA3 0.611 4.571 3.960 0.000 0.000 0.172 20 G C -1.180 173.627 174.900 -0.155 0.000 1.231 20 G CA 0.176 45.123 45.100 -0.254 0.000 1.218 20 G HN 0.780 nan 8.290 nan 0.000 0.709 21 A N -1.135 121.654 122.820 -0.052 0.000 2.261 21 A HA 0.902 5.222 4.320 0.000 0.000 0.323 21 A C -0.301 177.330 177.584 0.077 0.000 1.107 21 A CA -0.247 51.804 52.037 0.022 0.000 0.883 21 A CB 1.435 20.442 19.000 0.012 0.000 1.251 21 A HN 0.482 nan 8.150 nan 0.000 0.502 22 E N -0.864 119.387 120.200 0.086 0.000 2.310 22 E HA 0.359 4.709 4.350 0.000 0.000 0.243 22 E C -1.739 174.886 176.600 0.042 0.000 1.027 22 E CA -0.599 55.853 56.400 0.086 0.000 0.887 22 E CB 1.340 31.120 29.700 0.134 0.000 1.828 22 E HN 0.649 nan 8.360 nan 0.000 0.456 23 D N 0.782 121.196 120.400 0.024 0.000 2.645 23 D HA 0.317 4.957 4.640 0.000 0.000 0.228 23 D C -1.094 175.189 176.300 -0.028 0.000 1.148 23 D CA -0.605 53.392 54.000 -0.005 0.000 0.860 23 D CB 2.299 43.090 40.800 -0.013 0.000 1.548 23 D HN 0.127 nan 8.370 nan 0.000 0.460 24 L N 2.146 123.335 121.223 -0.055 0.000 2.295 24 L HA 0.294 4.634 4.340 0.000 0.000 0.288 24 L C 0.173 176.983 176.870 -0.099 0.000 1.079 24 L CA 0.255 55.041 54.840 -0.091 0.000 0.830 24 L CB 0.136 42.087 42.059 -0.181 0.000 1.200 24 L HN 0.238 nan 8.230 nan 0.000 0.438 25 E N 5.034 125.168 120.200 -0.110 0.000 2.322 25 E HA 0.522 4.872 4.350 0.000 0.000 0.257 25 E C -0.621 175.887 176.600 -0.154 0.000 1.155 25 E CA -0.687 55.564 56.400 -0.248 0.000 0.936 25 E CB 1.995 31.333 29.700 -0.604 0.000 1.130 25 E HN 0.679 nan 8.360 nan 0.000 0.465 26 I N 1.106 121.558 120.570 -0.195 0.000 2.495 26 I HA 0.052 4.223 4.170 0.000 0.000 0.251 26 I C -1.226 174.915 176.117 0.039 0.000 1.339 26 I CA -0.023 61.306 61.300 0.048 0.000 1.181 26 I CB 0.511 38.524 38.000 0.023 0.000 1.539 26 I HN 0.418 nan 8.210 nan 0.000 0.458 27 T N 4.724 119.371 114.554 0.155 0.000 2.816 27 T HA 0.317 4.667 4.350 0.000 0.000 0.282 27 T C -0.157 174.592 174.700 0.082 0.000 0.993 27 T CA -0.538 61.630 62.100 0.113 0.000 0.994 27 T CB 1.345 70.333 68.868 0.201 0.000 1.025 27 T HN 0.488 nan 8.240 nan 0.000 0.529 28 K N 2.074 122.504 120.400 0.050 0.000 2.723 28 K HA 0.311 4.631 4.320 0.000 0.000 0.229 28 K C -0.348 176.268 176.600 0.026 0.000 1.022 28 K CA -0.357 55.950 56.287 0.034 0.000 1.045 28 K CB 0.445 32.960 32.500 0.024 0.000 1.227 28 K HN 0.536 nan 8.250 nan 0.000 0.516 29 L N 3.771 125.009 121.223 0.025 0.000 2.453 29 L HA -0.064 4.276 4.340 0.000 0.000 0.283 29 L C -0.830 176.049 176.870 0.016 0.000 1.284 29 L CA -0.597 54.255 54.840 0.019 0.000 0.822 29 L CB 0.178 42.246 42.059 0.015 0.000 1.081 29 L HN 0.554 nan 8.230 nan 0.000 0.562 30 P HA -0.185 nan 4.420 nan 0.000 0.214 30 P C 0.714 178.022 177.300 0.013 0.000 1.162 30 P CA 1.926 65.034 63.100 0.013 0.000 0.879 30 P CB -0.346 31.361 31.700 0.012 0.000 0.786 31 N N -0.793 117.915 118.700 0.013 0.000 2.585 31 N HA -0.048 4.692 4.740 0.000 0.000 0.188 31 N C 1.129 176.647 175.510 0.014 0.000 1.102 31 N CA 0.821 53.879 53.050 0.013 0.000 0.920 31 N CB -0.583 37.912 38.487 0.014 0.000 0.963 31 N HN 0.233 nan 8.380 nan 0.000 0.447 32 G N 0.396 109.204 108.800 0.014 0.000 2.134 32 G HA2 -0.220 3.740 3.960 0.000 0.000 0.209 32 G HA3 -0.220 3.740 3.960 0.000 0.000 0.209 32 G C -0.375 174.533 174.900 0.014 0.000 0.993 32 G CA -0.133 44.976 45.100 0.015 0.000 0.669 32 G HN 0.330 nan 8.290 nan 0.000 0.519 33 L N 2.164 123.396 121.223 0.014 0.000 2.334 33 L HA 0.618 4.958 4.340 0.000 0.000 0.286 33 L C 0.716 177.594 176.870 0.013 0.000 1.108 33 L CA -0.797 54.051 54.840 0.013 0.000 0.875 33 L CB 0.074 42.141 42.059 0.012 0.000 1.246 33 L HN 0.199 nan 8.230 nan 0.000 0.439 34 I N 5.933 126.511 120.570 0.013 0.000 2.598 34 I HA 0.081 4.251 4.170 0.000 0.000 0.284 34 I C -0.026 176.097 176.117 0.010 0.000 1.140 34 I CA 0.422 61.730 61.300 0.014 0.000 1.420 34 I CB 0.304 38.306 38.000 0.004 0.000 1.387 34 I HN 0.475 nan 8.210 nan 0.000 0.553 35 I N 6.597 127.181 120.570 0.024 0.000 2.355 35 I HA 0.469 4.639 4.170 0.000 0.000 0.288 35 I C 0.066 176.223 176.117 0.066 0.000 0.999 35 I CA -0.426 60.870 61.300 -0.006 0.000 1.163 35 I CB 1.498 39.453 38.000 -0.075 0.000 1.316 35 I HN 0.582 nan 8.210 nan 0.000 0.454 36 A N 4.900 127.728 122.820 0.013 0.000 2.273 36 A HA 0.694 5.014 4.320 0.000 0.000 0.315 36 A C -0.226 177.377 177.584 0.032 0.000 1.256 36 A CA -0.366 51.700 52.037 0.050 0.000 0.851 36 A CB 1.453 20.436 19.000 -0.027 0.000 1.172 36 A HN 0.646 nan 8.150 nan 0.000 0.508 37 S N 1.532 117.330 115.700 0.163 0.000 2.768 37 S HA 0.884 5.354 4.470 0.000 0.000 0.300 37 S C -1.075 173.558 174.600 0.055 0.000 1.122 37 S CA -0.348 57.925 58.200 0.121 0.000 0.995 37 S CB 1.153 64.542 63.200 0.315 0.000 1.195 37 S HN 1.980 nan 8.310 nan 0.000 0.547 38 L N 2.190 123.425 121.223 0.019 0.000 4.880 38 L HA 0.366 4.706 4.340 0.000 0.000 0.251 38 L C -1.565 175.282 176.870 -0.038 0.000 1.109 38 L CA -0.007 54.823 54.840 -0.015 0.000 1.220 38 L CB 0.553 42.591 42.059 -0.035 0.000 1.906 38 L HN 0.757 nan 8.230 nan 0.000 0.592 39 E N 3.679 123.845 120.200 -0.057 0.000 2.089 39 E HA 0.476 4.826 4.350 0.000 0.000 0.284 39 E C 0.302 176.870 176.600 -0.055 0.000 1.023 39 E CA 0.125 56.432 56.400 -0.154 0.000 0.819 39 E CB 0.745 30.277 29.700 -0.280 0.000 1.076 39 E HN 0.558 nan 8.360 nan 0.000 0.396 40 N N 4.783 123.467 118.700 -0.027 0.000 2.200 40 N HA -0.002 4.738 4.740 0.000 0.000 0.224 40 N C -0.358 175.286 175.510 0.225 0.000 1.179 40 N CA -0.360 52.759 53.050 0.115 0.000 0.877 40 N CB -0.426 38.100 38.487 0.065 0.000 1.072 40 N HN 0.526 nan 8.380 nan 0.000 0.519 41 F N -0.024 119.929 119.950 0.004 0.000 3.093 41 F HA -0.263 4.264 4.527 0.000 0.000 0.283 41 F C 0.770 176.573 175.800 0.005 0.000 0.848 41 F CA 0.610 58.613 58.000 0.004 0.000 1.059 41 F CB -2.256 36.745 39.000 0.002 0.000 1.191 41 F HN 0.073 nan 8.300 nan 0.000 0.514 42 S N 1.122 116.884 115.700 0.104 0.000 2.576 42 S HA 0.232 4.702 4.470 0.000 0.000 0.276 42 S C -0.359 174.273 174.600 0.054 0.000 1.339 42 S CA -0.818 57.427 58.200 0.076 0.000 1.039 42 S CB 0.939 64.167 63.200 0.047 0.000 0.902 42 S HN 0.083 nan 8.310 nan 0.000 0.516 43 P HA 0.059 nan 4.420 nan 0.000 0.231 43 P C -0.276 177.043 177.300 0.032 0.000 1.158 43 P CA 0.526 63.652 63.100 0.043 0.000 0.763 43 P CB -0.034 31.692 31.700 0.043 0.000 0.805 44 A N -0.700 122.137 122.820 0.028 0.000 2.422 44 A HA 0.589 4.909 4.320 0.000 0.000 0.302 44 A C -0.072 177.523 177.584 0.018 0.000 1.041 44 A CA -0.405 51.649 52.037 0.027 0.000 0.708 44 A CB 1.366 20.386 19.000 0.034 0.000 1.257 44 A HN -0.018 nan 8.150 nan 0.000 0.414 45 S N 0.694 116.404 115.700 0.017 0.000 2.693 45 S HA 0.789 5.259 4.470 0.000 0.000 0.276 45 S C 0.121 174.738 174.600 0.028 0.000 1.192 45 S CA -0.740 57.467 58.200 0.012 0.000 0.994 45 S CB 1.150 64.352 63.200 0.003 0.000 1.012 45 S HN 0.736 nan 8.310 nan 0.000 0.550 46 R N 0.937 121.455 120.500 0.031 0.000 2.921 46 R HA 0.357 4.697 4.340 0.000 0.000 0.269 46 R C -1.954 174.382 176.300 0.061 0.000 1.696 46 R CA -0.288 55.840 56.100 0.046 0.000 1.161 46 R CB -0.091 30.236 30.300 0.044 0.000 1.337 46 R HN 0.512 nan 8.270 nan 0.000 0.496 47 I N 1.930 122.538 120.570 0.063 0.000 2.577 47 I HA 0.681 4.851 4.170 0.000 0.000 0.300 47 I C 0.895 177.067 176.117 0.090 0.000 0.990 47 I CA -0.177 61.168 61.300 0.076 0.000 1.283 47 I CB 1.890 39.925 38.000 0.058 0.000 1.411 47 I HN 0.643 nan 8.210 nan 0.000 0.515 48 G N 2.923 111.799 108.800 0.127 0.000 2.684 48 G HA2 0.654 4.614 3.960 0.000 0.000 0.290 48 G HA3 0.654 4.614 3.960 0.000 0.000 0.290 48 G C -2.011 172.966 174.900 0.129 0.000 1.425 48 G CA -0.544 44.597 45.100 0.069 0.000 0.822 48 G HN 0.338 nan 8.290 nan 0.000 0.482 49 V N 1.100 121.028 119.914 0.023 0.000 2.357 49 V HA 0.415 4.535 4.120 0.000 0.000 0.281 49 V C -1.015 175.091 176.094 0.021 0.000 1.015 49 V CA -0.687 61.672 62.300 0.099 0.000 0.827 49 V CB 0.393 32.242 31.823 0.044 0.000 1.018 49 V HN 0.505 nan 8.190 nan 0.000 0.432 50 F N 4.834 124.792 119.950 0.013 0.000 2.375 50 F HA 0.702 5.229 4.527 0.000 0.000 0.333 50 F C 0.340 176.087 175.800 -0.088 0.000 1.104 50 F CA -0.883 57.114 58.000 -0.004 0.000 1.149 50 F CB 0.906 39.912 39.000 0.010 0.000 1.190 50 F HN 0.229 nan 8.300 nan 0.000 0.533 51 I N 1.396 121.974 120.570 0.015 0.000 2.752 51 I HA 0.231 4.401 4.170 0.000 0.000 0.295 51 I C -0.736 175.303 176.117 -0.129 0.000 1.219 51 I CA -1.120 60.071 61.300 -0.182 0.000 1.030 51 I CB 2.400 40.020 38.000 -0.632 0.000 1.259 51 I HN 0.398 nan 8.210 nan 0.000 0.423 52 K N 4.607 124.941 120.400 -0.110 0.000 2.095 52 K HA 0.537 4.857 4.320 0.000 0.000 0.258 52 K C -0.245 176.211 176.600 -0.240 0.000 1.120 52 K CA -0.031 56.222 56.287 -0.057 0.000 1.026 52 K CB 0.253 32.758 32.500 0.008 0.000 1.256 52 K HN 0.656 nan 8.250 nan 0.000 0.360 53 A N 1.458 124.166 122.820 -0.188 0.000 2.507 53 A HA 0.952 5.272 4.320 0.000 0.000 0.284 53 A C -0.198 177.415 177.584 0.048 0.000 1.281 53 A CA -0.291 51.604 52.037 -0.236 0.000 0.744 53 A CB 1.683 20.717 19.000 0.056 0.000 1.332 53 A HN 0.601 nan 8.150 nan 0.000 0.454 54 G N -1.732 107.246 108.800 0.297 0.000 2.353 54 G HA2 0.449 4.410 3.960 0.000 0.000 0.424 54 G HA3 0.449 4.410 3.960 0.000 0.000 0.424 54 G C 0.283 175.446 174.900 0.439 0.000 1.320 54 G CA 0.545 45.858 45.100 0.355 0.000 0.995 54 G HN 2.049 nan 8.290 nan 0.000 0.580 55 S N -0.944 114.893 115.700 0.228 0.000 2.851 55 S HA 0.074 4.544 4.470 0.000 0.000 0.227 55 S C 1.562 176.248 174.600 0.143 0.000 0.958 55 S CA 1.043 59.328 58.200 0.142 0.000 0.990 55 S CB 0.001 63.220 63.200 0.032 0.000 0.790 55 S HN 0.851 nan 8.310 nan 0.000 0.509 56 R N -0.316 120.333 120.500 0.247 0.000 2.290 56 R HA 0.177 4.517 4.340 0.000 0.000 0.197 56 R C 0.173 176.446 176.300 -0.045 0.000 0.913 56 R CA 0.333 56.450 56.100 0.027 0.000 1.040 56 R CB 0.076 30.316 30.300 -0.099 0.000 0.992 56 R HN 0.541 nan 8.270 nan 0.000 0.500 57 Y N 0.612 121.011 120.300 0.164 0.000 2.555 57 Y HA 0.356 4.906 4.550 0.000 0.000 0.259 57 Y C -0.305 175.742 175.900 0.246 0.000 1.179 57 Y CA -0.613 57.609 58.100 0.204 0.000 1.230 57 Y CB 0.323 38.928 38.460 0.243 0.000 1.146 57 Y HN -0.066 nan 8.280 nan 0.000 0.526 58 E N 0.458 120.836 120.200 0.296 0.000 2.301 58 E HA 0.303 4.653 4.350 0.000 0.000 0.275 58 E C -0.207 176.458 176.600 0.109 0.000 1.030 58 E CA -0.132 56.367 56.400 0.167 0.000 0.852 58 E CB 1.059 30.791 29.700 0.054 0.000 1.060 58 E HN 0.064 nan 8.360 nan 0.000 0.401 59 T N 0.933 115.544 114.554 0.095 0.000 2.952 59 T HA 0.041 4.391 4.350 0.000 0.000 0.286 59 T C 1.318 176.052 174.700 0.057 0.000 1.024 59 T CA -0.643 61.500 62.100 0.071 0.000 1.029 59 T CB 1.562 70.476 68.868 0.076 0.000 1.094 59 T HN 0.557 nan 8.240 nan 0.000 0.515 60 T N 1.198 115.784 114.554 0.054 0.000 2.653 60 T HA -0.231 4.119 4.350 0.000 0.000 0.268 60 T C 2.091 176.840 174.700 0.083 0.000 1.035 60 T CA 1.989 64.129 62.100 0.067 0.000 1.154 60 T CB -0.700 68.203 68.868 0.059 0.000 0.862 60 T HN 0.668 nan 8.240 nan 0.000 0.441 61 A N 1.877 124.740 122.820 0.071 0.000 2.125 61 A HA -0.032 4.288 4.320 0.000 0.000 0.219 61 A C 1.665 179.282 177.584 0.055 0.000 1.156 61 A CA 1.674 53.755 52.037 0.073 0.000 0.671 61 A CB -0.381 18.657 19.000 0.064 0.000 0.794 61 A HN 0.810 nan 8.150 nan 0.000 0.459 62 N N -0.442 118.280 118.700 0.036 0.000 2.451 62 N HA 0.197 4.937 4.740 0.000 0.000 0.271 62 N C -0.402 175.069 175.510 -0.064 0.000 1.410 62 N CA -0.368 52.679 53.050 -0.004 0.000 0.884 62 N CB -0.755 37.750 38.487 0.029 0.000 1.332 62 N HN 0.286 nan 8.380 nan 0.000 0.498 63 L N 0.174 121.359 121.223 -0.064 0.000 2.498 63 L HA 0.087 4.427 4.340 0.000 0.000 0.293 63 L C 1.851 178.631 176.870 -0.149 0.000 1.271 63 L CA 1.352 56.135 54.840 -0.096 0.000 0.831 63 L CB 0.001 42.000 42.059 -0.099 0.000 1.091 63 L HN 0.461 nan 8.230 nan 0.000 0.535 64 G N -0.121 108.609 108.800 -0.118 0.000 2.317 64 G HA2 -0.443 3.517 3.960 0.000 0.000 0.265 64 G HA3 -0.443 3.517 3.960 0.000 0.000 0.265 64 G C 1.136 175.935 174.900 -0.167 0.000 0.983 64 G CA 1.239 46.282 45.100 -0.095 0.000 0.641 64 G HN 0.775 nan 8.290 nan 0.000 0.556 65 T N -0.091 114.312 114.554 -0.253 0.000 2.946 65 T HA 0.163 4.513 4.350 0.000 0.000 0.271 65 T C 2.533 176.953 174.700 -0.466 0.000 1.104 65 T CA 2.324 64.219 62.100 -0.340 0.000 1.114 65 T CB -0.396 68.262 68.868 -0.350 0.000 0.867 65 T HN 1.205 nan 8.240 nan 0.000 0.513 66 A N 0.069 122.618 122.820 -0.452 0.000 1.843 66 A HA 0.006 4.327 4.320 0.000 0.000 0.213 66 A C 2.031 179.590 177.584 -0.042 0.000 1.202 66 A CA 1.785 53.612 52.037 -0.350 0.000 0.607 66 A CB -1.259 17.640 19.000 -0.168 0.000 0.847 66 A HN 0.817 nan 8.150 nan 0.000 0.445 67 H N -0.843 118.160 119.070 -0.112 0.000 2.265 67 H HA -0.223 4.333 4.556 0.000 0.000 0.293 67 H C 2.039 177.314 175.328 -0.089 0.000 1.089 67 H CA 1.816 57.838 56.048 -0.045 0.000 1.244 67 H CB -0.152 29.604 29.762 -0.010 0.000 1.355 67 H HN 0.328 nan 8.280 nan 0.000 0.485 68 L N 0.722 121.859 121.223 -0.144 0.000 2.079 68 L HA -0.151 4.189 4.340 0.000 0.000 0.210 68 L C 2.425 179.178 176.870 -0.194 0.000 1.081 68 L CA 1.330 56.016 54.840 -0.257 0.000 0.752 68 L CB -0.674 41.197 42.059 -0.315 0.000 0.896 68 L HN 0.428 nan 8.230 nan 0.000 0.433 69 L N -0.430 120.696 121.223 -0.162 0.000 2.187 69 L HA -0.206 4.134 4.340 0.000 0.000 0.213 69 L C 2.613 179.490 176.870 0.011 0.000 1.100 69 L CA 1.742 56.507 54.840 -0.126 0.000 0.765 69 L CB -0.684 41.375 42.059 -0.000 0.000 0.904 69 L HN 0.331 nan 8.230 nan 0.000 0.437 70 R N -0.928 119.593 120.500 0.036 0.000 2.090 70 R HA -0.050 4.290 4.340 0.000 0.000 0.228 70 R C 2.057 178.334 176.300 -0.038 0.000 1.110 70 R CA 1.496 57.604 56.100 0.014 0.000 0.973 70 R CB -0.152 30.172 30.300 0.041 0.000 0.869 70 R HN 0.476 nan 8.270 nan 0.000 0.440 71 L N -0.459 120.741 121.223 -0.039 0.000 2.375 71 L HA 0.183 4.523 4.340 0.000 0.000 0.215 71 L C 2.056 178.873 176.870 -0.088 0.000 1.108 71 L CA 0.407 55.206 54.840 -0.069 0.000 0.830 71 L CB -0.111 41.899 42.059 -0.082 0.000 0.959 71 L HN 0.157 nan 8.230 nan 0.000 0.457 72 A N 0.306 123.052 122.820 -0.123 0.000 2.255 72 A HA -0.038 4.282 4.320 0.000 0.000 0.206 72 A C 2.315 179.879 177.584 -0.033 0.000 1.193 72 A CA 0.935 52.870 52.037 -0.169 0.000 0.794 72 A CB -0.489 18.267 19.000 -0.406 0.000 0.794 72 A HN 0.477 nan 8.150 nan 0.000 0.481 73 S N 1.567 117.288 115.700 0.036 0.000 2.370 73 S HA -0.121 4.349 4.470 0.000 0.000 0.226 73 S C -0.156 174.508 174.600 0.107 0.000 1.033 73 S CA 1.450 59.736 58.200 0.143 0.000 1.011 73 S CB -1.599 61.652 63.200 0.085 0.000 0.852 73 S HN 0.620 nan 8.310 nan 0.000 0.457 74 P HA 0.235 nan 4.420 nan 0.000 0.245 74 P C 0.060 177.382 177.300 0.036 0.000 1.212 74 P CA 0.114 63.231 63.100 0.027 0.000 0.774 74 P CB -0.163 31.532 31.700 -0.007 0.000 0.999 75 L N 1.146 122.393 121.223 0.040 0.000 2.426 75 L HA 0.123 4.463 4.340 0.000 0.000 0.271 75 L C 1.172 178.085 176.870 0.070 0.000 1.169 75 L CA -0.456 54.406 54.840 0.036 0.000 0.836 75 L CB 0.004 42.070 42.059 0.012 0.000 1.112 75 L HN -0.025 nan 8.230 nan 0.000 0.465 76 T N -0.613 113.969 114.554 0.048 0.000 2.923 76 T HA 0.117 4.467 4.350 0.000 0.000 0.320 76 T C 0.251 174.976 174.700 0.041 0.000 1.074 76 T CA -0.285 61.847 62.100 0.053 0.000 1.131 76 T CB 0.281 69.170 68.868 0.036 0.000 1.058 76 T HN 0.825 nan 8.240 nan 0.000 0.535 77 T N -1.236 113.341 114.554 0.039 0.000 2.858 77 T HA 0.482 4.832 4.350 0.000 0.000 0.285 77 T C 0.609 175.305 174.700 -0.007 0.000 1.052 77 T CA -1.282 60.821 62.100 0.003 0.000 1.009 77 T CB 1.581 70.460 68.868 0.018 0.000 1.241 77 T HN 0.523 nan 8.240 nan 0.000 0.542 78 K N -0.350 120.031 120.400 -0.032 0.000 2.555 78 K HA 0.187 4.507 4.320 0.000 0.000 0.193 78 K C 1.340 177.923 176.600 -0.028 0.000 1.032 78 K CA 0.663 56.931 56.287 -0.031 0.000 1.004 78 K CB -0.181 32.290 32.500 -0.048 0.000 0.804 78 K HN 0.782 nan 8.250 nan 0.000 0.496 79 G N -0.464 108.323 108.800 -0.022 0.000 3.581 79 G HA2 0.414 4.374 3.960 0.000 0.000 0.248 79 G HA3 0.414 4.374 3.960 0.000 0.000 0.248 79 G C -0.551 174.348 174.900 -0.001 0.000 1.037 79 G CA 0.102 45.182 45.100 -0.033 0.000 0.902 79 G HN 0.183 nan 8.290 nan 0.000 0.512 80 A N 0.405 123.254 122.820 0.048 0.000 2.532 80 A HA 0.666 4.986 4.320 0.000 0.000 0.296 80 A C -0.211 177.453 177.584 0.135 0.000 1.058 80 A CA -0.095 52.014 52.037 0.121 0.000 0.729 80 A CB 0.707 19.827 19.000 0.201 0.000 1.285 80 A HN 0.920 nan 8.150 nan 0.000 0.396 81 S N 1.310 117.105 115.700 0.159 0.000 2.584 81 S HA 0.420 4.890 4.470 0.000 0.000 0.273 81 S C 1.352 176.051 174.600 0.164 0.000 1.311 81 S CA 0.278 58.575 58.200 0.162 0.000 1.034 81 S CB 1.526 64.845 63.200 0.199 0.000 0.939 81 S HN 1.732 nan 8.310 nan 0.000 0.513 82 S N 1.525 117.308 115.700 0.139 0.000 2.421 82 S HA -0.231 4.240 4.470 0.000 0.000 0.239 82 S C 1.229 175.911 174.600 0.137 0.000 1.054 82 S CA 1.874 60.141 58.200 0.112 0.000 1.035 82 S CB -0.800 62.461 63.200 0.101 0.000 0.840 82 S HN 0.740 nan 8.310 nan 0.000 0.475 83 F N 2.070 122.033 119.950 0.022 0.000 2.025 83 F HA 0.162 4.689 4.527 0.000 0.000 0.291 83 F C 2.474 178.272 175.800 -0.003 0.000 1.150 83 F CA 1.827 59.833 58.000 0.009 0.000 1.166 83 F CB -0.944 38.070 39.000 0.023 0.000 0.995 83 F HN 0.097 nan 8.300 nan 0.000 0.474 84 R N 0.586 121.116 120.500 0.050 0.000 2.211 84 R HA -0.188 4.152 4.340 0.000 0.000 0.240 84 R C 2.099 178.310 176.300 -0.149 0.000 1.144 84 R CA 1.956 58.016 56.100 -0.067 0.000 0.992 84 R CB -0.559 29.849 30.300 0.179 0.000 0.869 84 R HN 0.531 nan 8.270 nan 0.000 0.462 85 I N -0.775 119.724 120.570 -0.118 0.000 2.233 85 I HA -0.193 3.977 4.170 0.000 0.000 0.243 85 I C 1.958 177.803 176.117 -0.452 0.000 1.093 85 I CA 1.363 62.465 61.300 -0.331 0.000 1.380 85 I CB -0.382 37.580 38.000 -0.063 0.000 1.067 85 I HN 0.157 nan 8.210 nan 0.000 0.413 86 T N 0.496 114.878 114.554 -0.287 0.000 2.770 86 T HA -0.046 4.304 4.350 0.000 0.000 0.263 86 T C 2.050 176.556 174.700 -0.324 0.000 1.039 86 T CA 0.901 62.844 62.100 -0.262 0.000 1.142 86 T CB -0.108 68.659 68.868 -0.168 0.000 0.868 86 T HN 0.156 nan 8.240 nan 0.000 0.435 87 R N 0.889 121.127 120.500 -0.436 0.000 2.115 87 R HA 0.098 4.438 4.340 0.000 0.000 0.226 87 R C 2.732 178.830 176.300 -0.336 0.000 1.100 87 R CA 1.069 56.909 56.100 -0.434 0.000 0.980 87 R CB -1.131 28.737 30.300 -0.720 0.000 0.875 87 R HN 0.489 nan 8.270 nan 0.000 0.445 88 G N 0.738 109.313 108.800 -0.374 0.000 2.403 88 G HA2 -0.143 3.817 3.960 0.000 0.000 0.216 88 G HA3 -0.143 3.817 3.960 0.000 0.000 0.216 88 G C 1.568 176.280 174.900 -0.313 0.000 1.154 88 G CA 0.147 45.078 45.100 -0.282 0.000 0.784 88 G HN 0.191 nan 8.290 nan 0.000 0.538 89 I N 0.103 120.405 120.570 -0.446 0.000 2.333 89 I HA -0.032 4.138 4.170 0.000 0.000 0.246 89 I C 2.632 178.633 176.117 -0.194 0.000 1.106 89 I CA 0.731 61.849 61.300 -0.302 0.000 1.411 89 I CB -0.193 37.621 38.000 -0.310 0.000 1.082 89 I HN 0.186 nan 8.210 nan 0.000 0.420 90 E N 1.155 121.239 120.200 -0.194 0.000 2.153 90 E HA -0.207 4.143 4.350 0.000 0.000 0.194 90 E C 2.217 178.736 176.600 -0.135 0.000 0.988 90 E CA 1.120 57.434 56.400 -0.144 0.000 0.811 90 E CB -0.110 29.508 29.700 -0.136 0.000 0.746 90 E HN 0.476 nan 8.360 nan 0.000 0.466 91 A N 0.943 123.673 122.820 -0.150 0.000 2.131 91 A HA -0.123 4.198 4.320 0.000 0.000 0.220 91 A C 2.155 179.636 177.584 -0.172 0.000 1.158 91 A CA 1.482 53.440 52.037 -0.132 0.000 0.665 91 A CB -0.260 18.672 19.000 -0.113 0.000 0.795 91 A HN 0.243 nan 8.150 nan 0.000 0.460 92 V N -5.430 114.354 119.914 -0.216 0.000 3.346 92 V HA 0.585 4.705 4.120 0.000 0.000 0.309 92 V C 0.986 176.949 176.094 -0.219 0.000 1.457 92 V CA 0.482 62.561 62.300 -0.368 0.000 1.069 92 V CB -0.677 30.851 31.823 -0.492 0.000 0.944 92 V HN 1.474 nan 8.190 nan 0.000 0.449 93 G N 0.193 108.914 108.800 -0.131 0.000 2.256 93 G HA2 -0.067 3.893 3.960 0.000 0.000 0.272 93 G HA3 -0.067 3.893 3.960 0.000 0.000 0.272 93 G C 0.498 175.366 174.900 -0.054 0.000 1.076 93 G CA 0.358 45.413 45.100 -0.075 0.000 0.882 93 G HN 1.367 nan 8.290 nan 0.000 0.497 94 G N -0.759 108.001 108.800 -0.067 0.000 2.531 94 G HA2 0.945 4.905 3.960 0.000 0.000 0.281 94 G HA3 0.945 4.905 3.960 0.000 0.000 0.281 94 G C 0.235 175.115 174.900 -0.033 0.000 1.382 94 G CA 0.489 45.566 45.100 -0.038 0.000 1.045 94 G HN 1.935 nan 8.290 nan 0.000 0.533 95 S N -1.880 113.810 115.700 -0.017 0.000 2.543 95 S HA 0.550 5.020 4.470 0.000 0.000 0.274 95 S C -1.764 172.837 174.600 0.000 0.000 1.149 95 S CA -0.724 57.468 58.200 -0.013 0.000 0.866 95 S CB 1.812 65.015 63.200 0.006 0.000 1.111 95 S HN 1.147 nan 8.310 nan 0.000 0.457 96 L N 1.950 123.164 121.223 -0.015 0.000 2.438 96 L HA 0.880 5.220 4.340 0.000 0.000 0.270 96 L C -1.169 175.673 176.870 -0.047 0.000 0.972 96 L CA 0.115 54.953 54.840 -0.004 0.000 0.831 96 L CB 1.801 43.858 42.059 -0.004 0.000 1.273 96 L HN 1.039 nan 8.230 nan 0.000 0.405 97 S N 3.435 119.097 115.700 -0.064 0.000 2.546 97 S HA 0.851 5.321 4.470 0.000 0.000 0.274 97 S C -1.134 173.258 174.600 -0.348 0.000 1.121 97 S CA -0.811 57.252 58.200 -0.228 0.000 0.887 97 S CB 1.979 65.048 63.200 -0.218 0.000 1.094 97 S HN 0.358 nan 8.310 nan 0.000 0.474 98 V N 2.452 122.029 119.914 -0.560 0.000 2.495 98 V HA 0.545 4.665 4.120 0.000 0.000 0.298 98 V C -1.617 174.100 176.094 -0.628 0.000 1.031 98 V CA -0.523 61.416 62.300 -0.601 0.000 0.871 98 V CB 0.921 32.333 31.823 -0.686 0.000 0.988 98 V HN 0.908 nan 8.190 nan 0.000 0.432 99 Y N 2.281 122.448 120.300 -0.221 0.000 2.391 99 Y HA 0.698 5.248 4.550 0.000 0.000 0.341 99 Y C 0.308 176.155 175.900 -0.089 0.000 0.965 99 Y CA -0.564 57.464 58.100 -0.121 0.000 1.067 99 Y CB 2.439 40.842 38.460 -0.096 0.000 1.199 99 Y HN 0.684 nan 8.280 nan 0.000 0.450 100 S N 0.095 115.852 115.700 0.095 0.000 2.536 100 S HA 0.712 5.182 4.470 0.000 0.000 0.271 100 S C -0.445 174.199 174.600 0.074 0.000 1.134 100 S CA -0.737 57.512 58.200 0.082 0.000 0.897 100 S CB 1.671 64.914 63.200 0.071 0.000 1.094 100 S HN 0.714 nan 8.310 nan 0.000 0.473 101 T N -0.167 114.441 114.554 0.091 0.000 2.902 101 T HA 0.489 4.839 4.350 0.000 0.000 0.287 101 T C 1.103 175.832 174.700 0.049 0.000 1.048 101 T CA -0.971 61.180 62.100 0.084 0.000 0.941 101 T CB 0.522 69.477 68.868 0.146 0.000 1.432 101 T HN 0.607 nan 8.240 nan 0.000 0.586 102 R N 0.778 121.279 120.500 0.002 0.000 2.189 102 R HA 0.019 4.359 4.340 0.000 0.000 0.218 102 R C 1.535 177.856 176.300 0.034 0.000 1.074 102 R CA 1.440 57.508 56.100 -0.052 0.000 0.991 102 R CB -0.251 29.921 30.300 -0.213 0.000 0.883 102 R HN 0.914 nan 8.270 nan 0.000 0.457 103 E N 0.624 120.861 120.200 0.062 0.000 2.812 103 E HA 0.160 4.510 4.350 0.000 0.000 0.211 103 E C -0.289 176.422 176.600 0.186 0.000 0.986 103 E CA -0.371 56.139 56.400 0.182 0.000 1.119 103 E CB 0.550 30.319 29.700 0.114 0.000 1.046 103 E HN -0.097 nan 8.360 nan 0.000 0.474 104 K N 1.530 122.018 120.400 0.147 0.000 2.589 104 K HA 0.278 4.598 4.320 0.000 0.000 0.253 104 K C -1.443 175.220 176.600 0.105 0.000 0.974 104 K CA -0.475 55.886 56.287 0.123 0.000 0.835 104 K CB 1.621 34.211 32.500 0.150 0.000 1.272 104 K HN 0.063 nan 8.250 nan 0.000 0.444 105 M N 2.467 122.107 119.600 0.067 0.000 2.423 105 M HA 0.362 4.842 4.480 0.000 0.000 0.335 105 M C -0.646 175.663 176.300 0.015 0.000 1.177 105 M CA -0.686 54.655 55.300 0.068 0.000 1.038 105 M CB 2.104 34.801 32.600 0.161 0.000 1.641 105 M HN 0.564 nan 8.290 nan 0.000 0.455 106 T N 1.666 116.196 114.554 -0.040 0.000 2.985 106 T HA 0.447 4.797 4.350 0.000 0.000 0.315 106 T C -1.257 173.356 174.700 -0.145 0.000 1.001 106 T CA -0.547 61.443 62.100 -0.184 0.000 1.016 106 T CB 0.197 68.893 68.868 -0.287 0.000 0.993 106 T HN 0.297 nan 8.240 nan 0.000 0.454 107 Y N 2.322 122.528 120.300 -0.157 0.000 2.320 107 Y HA 0.566 5.116 4.550 0.000 0.000 0.334 107 Y C 0.901 176.750 175.900 -0.086 0.000 1.055 107 Y CA -1.037 57.029 58.100 -0.058 0.000 1.143 107 Y CB 0.911 39.373 38.460 0.003 0.000 1.193 107 Y HN 0.909 nan 8.280 nan 0.000 0.477 108 C N 2.314 121.659 119.300 0.076 0.000 3.006 108 C HA 0.820 5.281 4.460 0.000 0.000 0.359 108 C C -0.569 174.470 174.990 0.082 0.000 1.103 108 C CA -1.260 57.794 59.018 0.060 0.000 1.286 108 C CB -0.004 27.736 27.740 -0.001 0.000 1.694 108 C HN 0.859 nan 8.230 nan 0.000 0.511 109 V N -0.026 119.938 119.914 0.082 0.000 2.975 109 V HA 0.902 5.022 4.120 0.000 0.000 0.318 109 V C -0.536 175.597 176.094 0.065 0.000 1.077 109 V CA -0.192 62.152 62.300 0.074 0.000 1.000 109 V CB 1.912 33.787 31.823 0.087 0.000 1.066 109 V HN 1.051 nan 8.190 nan 0.000 0.452 110 E N 1.014 121.246 120.200 0.055 0.000 2.393 110 E HA 0.783 5.133 4.350 0.000 0.000 0.273 110 E C -1.137 175.491 176.600 0.046 0.000 0.918 110 E CA -0.302 56.128 56.400 0.049 0.000 0.773 110 E CB 2.358 32.085 29.700 0.044 0.000 1.275 110 E HN 1.351 nan 8.360 nan 0.000 0.451 111 C N -0.867 118.463 119.300 0.050 0.000 3.076 111 C HA 0.346 4.807 4.460 0.000 0.000 0.324 111 C C -1.699 173.336 174.990 0.075 0.000 1.360 111 C CA -1.053 58.002 59.018 0.061 0.000 1.210 111 C CB -0.480 27.307 27.740 0.079 0.000 1.407 111 C HN 0.752 nan 8.230 nan 0.000 0.433 112 L N 1.901 123.194 121.223 0.117 0.000 2.395 112 L HA 0.468 4.808 4.340 0.000 0.000 0.269 112 L C 1.805 178.725 176.870 0.083 0.000 1.133 112 L CA -0.492 54.415 54.840 0.111 0.000 0.812 112 L CB 0.446 42.608 42.059 0.171 0.000 1.125 112 L HN 0.827 nan 8.230 nan 0.000 0.452 113 R N 0.621 121.136 120.500 0.025 0.000 2.119 113 R HA -0.173 4.167 4.340 0.000 0.000 0.246 113 R C 0.916 177.183 176.300 -0.054 0.000 1.146 113 R CA 1.706 57.798 56.100 -0.014 0.000 0.962 113 R CB -0.250 30.032 30.300 -0.030 0.000 0.863 113 R HN 0.668 nan 8.270 nan 0.000 0.442 114 D N -0.460 119.861 120.400 -0.133 0.000 2.378 114 D HA -0.075 4.565 4.640 0.000 0.000 0.227 114 D C 1.027 177.091 176.300 -0.393 0.000 1.012 114 D CA 0.939 54.778 54.000 -0.268 0.000 0.905 114 D CB 0.114 40.695 40.800 -0.365 0.000 0.895 114 D HN 0.452 nan 8.370 nan 0.000 0.532 115 H N -1.142 117.939 119.070 0.019 0.000 3.255 115 H HA 0.113 4.669 4.556 0.000 0.000 0.256 115 H C 2.268 177.618 175.328 0.037 0.000 1.049 115 H CA 0.008 56.075 56.048 0.030 0.000 1.202 115 H CB 0.571 30.352 29.762 0.032 0.000 1.497 115 H HN -0.064 nan 8.280 nan 0.000 0.503 116 V N 2.185 122.170 119.914 0.119 0.000 2.311 116 V HA -0.350 3.770 4.120 0.000 0.000 0.256 116 V C 1.979 178.119 176.094 0.077 0.000 1.077 116 V CA 2.286 64.635 62.300 0.083 0.000 1.067 116 V CB -0.385 31.458 31.823 0.034 0.000 0.659 116 V HN 0.442 nan 8.190 nan 0.000 0.451 117 D N 0.716 121.151 120.400 0.058 0.000 2.154 117 D HA -0.233 4.407 4.640 0.000 0.000 0.190 117 D C 2.237 178.581 176.300 0.075 0.000 1.003 117 D CA 2.629 56.657 54.000 0.048 0.000 0.849 117 D CB -0.540 40.282 40.800 0.037 0.000 0.942 117 D HN 0.695 nan 8.370 nan 0.000 0.446 118 T N -0.108 114.513 114.554 0.112 0.000 2.896 118 T HA -0.072 4.278 4.350 0.000 0.000 0.263 118 T C 2.348 177.166 174.700 0.196 0.000 1.050 118 T CA 1.466 63.643 62.100 0.128 0.000 1.140 118 T CB -0.854 68.120 68.868 0.177 0.000 0.877 118 T HN 0.183 nan 8.240 nan 0.000 0.457 119 V N -0.714 119.331 119.914 0.218 0.000 2.720 119 V HA -0.056 4.064 4.120 0.000 0.000 0.256 119 V C 2.449 178.685 176.094 0.236 0.000 1.082 119 V CA 1.663 64.126 62.300 0.271 0.000 1.101 119 V CB -1.177 30.743 31.823 0.161 0.000 0.693 119 V HN 0.284 nan 8.190 nan 0.000 0.479 120 M N 1.382 121.064 119.600 0.136 0.000 2.086 120 M HA -0.077 4.403 4.480 0.000 0.000 0.261 120 M C 2.185 178.529 176.300 0.073 0.000 1.067 120 M CA 2.385 57.745 55.300 0.099 0.000 1.116 120 M CB -0.872 31.768 32.600 0.066 0.000 1.348 120 M HN 0.671 nan 8.290 nan 0.000 0.407 121 E N -1.031 119.157 120.200 -0.021 0.000 2.108 121 E HA -0.299 4.051 4.350 0.000 0.000 0.203 121 E C 1.827 178.311 176.600 -0.192 0.000 1.022 121 E CA 2.435 58.733 56.400 -0.171 0.000 0.823 121 E CB -0.474 28.966 29.700 -0.433 0.000 0.744 121 E HN 0.695 nan 8.360 nan 0.000 0.456 122 Y N -0.089 120.242 120.300 0.050 0.000 2.163 122 Y HA -0.133 4.417 4.550 0.000 0.000 0.288 122 Y C 2.354 178.287 175.900 0.054 0.000 1.136 122 Y CA 0.768 58.893 58.100 0.042 0.000 1.147 122 Y CB -0.582 37.898 38.460 0.034 0.000 0.987 122 Y HN 0.164 nan 8.280 nan 0.000 0.509 123 L N 0.439 121.795 121.223 0.222 0.000 2.043 123 L HA -0.215 4.125 4.340 0.000 0.000 0.212 123 L C 2.200 179.131 176.870 0.102 0.000 1.075 123 L CA 1.547 56.483 54.840 0.160 0.000 0.752 123 L CB -1.110 41.032 42.059 0.138 0.000 0.891 123 L HN 0.353 nan 8.230 nan 0.000 0.432 124 L N -0.063 121.211 121.223 0.085 0.000 1.961 124 L HA -0.198 4.142 4.340 0.000 0.000 0.210 124 L C 2.280 179.168 176.870 0.029 0.000 1.072 124 L CA 2.038 56.914 54.840 0.061 0.000 0.749 124 L CB -1.367 40.749 42.059 0.095 0.000 0.889 124 L HN 0.346 nan 8.230 nan 0.000 0.432 125 N N -0.156 118.555 118.700 0.019 0.000 2.132 125 N HA -0.203 4.537 4.740 0.000 0.000 0.191 125 N C 1.853 177.374 175.510 0.019 0.000 1.015 125 N CA 1.957 55.008 53.050 0.003 0.000 0.864 125 N CB -0.410 38.077 38.487 -0.001 0.000 1.006 125 N HN 0.362 nan 8.380 nan 0.000 0.430 126 V N 0.861 120.811 119.914 0.059 0.000 2.295 126 V HA -0.187 3.933 4.120 0.000 0.000 0.246 126 V C 2.455 178.529 176.094 -0.032 0.000 1.049 126 V CA 2.235 64.574 62.300 0.065 0.000 1.024 126 V CB -0.975 30.934 31.823 0.144 0.000 0.648 126 V HN 0.540 nan 8.190 nan 0.000 0.447 127 T N -2.808 111.679 114.554 -0.111 0.000 3.081 127 T HA -0.054 4.296 4.350 0.000 0.000 0.255 127 T C 1.528 176.203 174.700 -0.041 0.000 1.113 127 T CA 1.238 63.226 62.100 -0.187 0.000 1.082 127 T CB -0.036 68.668 68.868 -0.273 0.000 0.939 127 T HN 0.618 nan 8.240 nan 0.000 0.506 128 T N -1.699 112.831 114.554 -0.040 0.000 2.987 128 T HA 0.569 4.919 4.350 0.000 0.000 0.248 128 T C 1.177 175.837 174.700 -0.066 0.000 0.997 128 T CA 0.251 62.333 62.100 -0.030 0.000 1.013 128 T CB 0.027 68.890 68.868 -0.009 0.000 1.077 128 T HN 0.389 nan 8.240 nan 0.000 0.483 129 A N 3.053 125.825 122.820 -0.080 0.000 3.105 129 A HA 0.592 4.912 4.320 0.000 0.000 0.297 129 A C -2.819 174.678 177.584 -0.144 0.000 0.977 129 A CA -1.353 50.622 52.037 -0.103 0.000 1.020 129 A CB 0.405 19.360 19.000 -0.075 0.000 1.098 129 A HN 0.424 nan 8.150 nan 0.000 0.497 130 P HA 0.203 nan 4.420 nan 0.000 0.279 130 P C 0.002 177.012 177.300 -0.485 0.000 1.239 130 P CA 0.163 63.047 63.100 -0.361 0.000 0.789 130 P CB 1.569 32.939 31.700 -0.550 0.000 0.933 131 E N 1.764 121.811 120.200 -0.254 0.000 2.340 131 E HA 0.112 4.462 4.350 0.000 0.000 0.194 131 E C 0.041 176.569 176.600 -0.120 0.000 0.996 131 E CA -0.220 56.086 56.400 -0.156 0.000 0.869 131 E CB -0.261 29.393 29.700 -0.077 0.000 0.835 131 E HN 0.474 nan 8.360 nan 0.000 0.493 132 F N 2.067 121.873 119.950 -0.240 0.000 2.783 132 F HA -0.289 4.238 4.527 0.000 0.000 0.222 132 F C 0.062 175.676 175.800 -0.310 0.000 1.028 132 F CA -0.379 57.437 58.000 -0.308 0.000 0.862 132 F CB -1.305 37.421 39.000 -0.456 0.000 0.744 132 F HN 0.030 nan 8.300 nan 0.000 0.850 133 R N 1.095 121.437 120.500 -0.262 0.000 2.538 133 R HA -0.028 4.312 4.340 0.000 0.000 0.282 133 R C -1.362 174.571 176.300 -0.611 0.000 1.009 133 R CA -1.086 54.615 56.100 -0.664 0.000 1.063 133 R CB 0.082 29.627 30.300 -1.260 0.000 0.945 133 R HN 0.021 nan 8.270 nan 0.000 0.414 134 P HA -0.241 nan 4.420 nan 0.000 0.217 134 P C 0.766 178.064 177.300 -0.004 0.000 1.158 134 P CA 1.686 64.744 63.100 -0.069 0.000 0.887 134 P CB -0.041 31.754 31.700 0.158 0.000 0.792 135 W N 0.050 121.351 121.300 0.003 0.000 2.452 135 W HA 0.068 4.728 4.660 0.000 0.000 0.313 135 W C 1.926 178.436 176.519 -0.015 0.000 1.176 135 W CA 0.674 58.014 57.345 -0.008 0.000 1.350 135 W CB -1.569 27.888 29.460 -0.005 0.000 1.148 135 W HN -0.120 nan 8.180 nan 0.000 0.498 136 E N 0.931 120.913 120.200 -0.364 0.000 2.169 136 E HA -0.260 4.090 4.350 0.000 0.000 0.202 136 E C 2.129 178.647 176.600 -0.136 0.000 1.016 136 E CA 2.213 58.505 56.400 -0.180 0.000 0.817 136 E CB -0.368 29.166 29.700 -0.276 0.000 0.736 136 E HN 0.240 nan 8.360 nan 0.000 0.462 137 V N 0.994 120.797 119.914 -0.185 0.000 2.221 137 V HA -0.251 3.869 4.120 0.000 0.000 0.242 137 V C 2.630 178.659 176.094 -0.107 0.000 1.041 137 V CA 2.274 64.473 62.300 -0.168 0.000 0.995 137 V CB -0.954 30.753 31.823 -0.193 0.000 0.635 137 V HN 0.488 nan 8.190 nan 0.000 0.448 138 T N -2.421 112.100 114.554 -0.056 0.000 2.897 138 T HA -0.247 4.104 4.350 0.000 0.000 0.271 138 T C 1.489 176.177 174.700 -0.020 0.000 1.084 138 T CA 1.623 63.705 62.100 -0.031 0.000 1.123 138 T CB -0.406 68.470 68.868 0.012 0.000 0.865 138 T HN 0.424 nan 8.240 nan 0.000 0.496 139 D N 0.282 120.681 120.400 -0.001 0.000 2.347 139 D HA 0.087 4.727 4.640 0.000 0.000 0.213 139 D C 1.533 177.816 176.300 -0.029 0.000 0.985 139 D CA 0.281 54.285 54.000 0.008 0.000 0.879 139 D CB 0.278 41.111 40.800 0.056 0.000 0.919 139 D HN 0.409 nan 8.370 nan 0.000 0.526 140 L N -0.274 120.912 121.223 -0.063 0.000 2.672 140 L HA 0.156 4.496 4.340 0.000 0.000 0.236 140 L C 1.838 178.637 176.870 -0.118 0.000 1.092 140 L CA 0.539 55.326 54.840 -0.089 0.000 0.887 140 L CB 0.114 42.106 42.059 -0.111 0.000 1.168 140 L HN -0.228 nan 8.230 nan 0.000 0.502 141 Q N 1.222 120.949 119.800 -0.122 0.000 2.096 141 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 141 Q C -0.579 175.338 176.000 -0.138 0.000 0.982 141 Q CA 1.993 57.708 55.803 -0.147 0.000 0.850 141 Q CB -1.337 27.321 28.738 -0.133 0.000 0.901 141 Q HN 0.498 nan 8.270 nan 0.000 0.422 142 P HA -0.211 nan 4.420 nan 0.000 0.220 142 P C 1.137 178.374 177.300 -0.104 0.000 1.144 142 P CA 1.323 64.368 63.100 -0.093 0.000 0.800 142 P CB 0.120 31.780 31.700 -0.066 0.000 0.772 143 Q N 0.494 120.227 119.800 -0.112 0.000 2.061 143 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 143 Q C 2.364 178.280 176.000 -0.138 0.000 0.984 143 Q CA 1.498 57.233 55.803 -0.112 0.000 0.846 143 Q CB -1.264 27.408 28.738 -0.110 0.000 0.902 143 Q HN 0.192 nan 8.270 nan 0.000 0.421 144 L N 0.237 121.340 121.223 -0.201 0.000 2.034 144 L HA -0.312 4.028 4.340 0.000 0.000 0.217 144 L C 2.435 179.204 176.870 -0.168 0.000 1.077 144 L CA 1.899 56.581 54.840 -0.264 0.000 0.769 144 L CB -0.705 41.125 42.059 -0.381 0.000 0.890 144 L HN 0.220 nan 8.230 nan 0.000 0.435 145 K N -0.131 120.178 120.400 -0.150 0.000 2.074 145 K HA -0.175 4.145 4.320 0.000 0.000 0.209 145 K C 1.765 178.291 176.600 -0.125 0.000 1.048 145 K CA 1.642 57.850 56.287 -0.130 0.000 0.926 145 K CB -0.351 32.086 32.500 -0.105 0.000 0.713 145 K HN 0.093 nan 8.250 nan 0.000 0.444 146 V N 0.448 120.296 119.914 -0.110 0.000 2.249 146 V HA -0.175 3.945 4.120 0.000 0.000 0.239 146 V C 1.894 177.923 176.094 -0.109 0.000 1.038 146 V CA 2.042 64.285 62.300 -0.095 0.000 1.005 146 V CB -0.609 31.168 31.823 -0.077 0.000 0.646 146 V HN 0.486 nan 8.190 nan 0.000 0.455 147 D N -0.022 120.313 120.400 -0.109 0.000 2.218 147 D HA -0.289 4.351 4.640 0.000 0.000 0.194 147 D C 2.151 178.306 176.300 -0.241 0.000 1.007 147 D CA 1.971 55.892 54.000 -0.132 0.000 0.879 147 D CB -0.126 40.631 40.800 -0.071 0.000 0.918 147 D HN 0.370 nan 8.370 nan 0.000 0.449 148 K N -0.597 119.662 120.400 -0.236 0.000 2.031 148 K HA -0.036 4.284 4.320 0.000 0.000 0.205 148 K C 2.107 178.591 176.600 -0.193 0.000 1.049 148 K CA 1.027 57.114 56.287 -0.335 0.000 0.939 148 K CB -0.225 32.121 32.500 -0.257 0.000 0.717 148 K HN 0.149 nan 8.250 nan 0.000 0.438 149 A N 1.046 123.774 122.820 -0.153 0.000 1.978 149 A HA -0.145 4.176 4.320 0.000 0.000 0.220 149 A C 2.181 179.771 177.584 0.009 0.000 1.170 149 A CA 1.935 53.925 52.037 -0.078 0.000 0.636 149 A CB -0.783 18.171 19.000 -0.077 0.000 0.810 149 A HN 0.324 nan 8.150 nan 0.000 0.448 150 V N -2.538 117.366 119.914 -0.016 0.000 2.302 150 V HA 0.036 4.156 4.120 0.000 0.000 0.243 150 V C 2.554 178.679 176.094 0.051 0.000 1.036 150 V CA 1.605 63.910 62.300 0.008 0.000 1.020 150 V CB -1.614 30.195 31.823 -0.023 0.000 0.657 150 V HN 0.508 nan 8.190 nan 0.000 0.453 151 A N 0.227 123.073 122.820 0.043 0.000 1.903 151 A HA -0.206 4.115 4.320 0.000 0.000 0.219 151 A C 1.924 179.609 177.584 0.167 0.000 1.191 151 A CA 2.376 54.482 52.037 0.115 0.000 0.638 151 A CB -1.269 17.820 19.000 0.147 0.000 0.823 151 A HN 0.607 nan 8.150 nan 0.000 0.451 152 F N 0.815 120.770 119.950 0.008 0.000 2.773 152 F HA -0.077 4.451 4.527 0.000 0.000 0.299 152 F C 2.349 178.145 175.800 -0.006 0.000 1.204 152 F CA 0.981 58.989 58.000 0.013 0.000 1.454 152 F CB -0.269 38.737 39.000 0.010 0.000 1.117 152 F HN 0.406 nan 8.300 nan 0.000 0.590 153 Q N -0.771 119.105 119.800 0.126 0.000 2.311 153 Q HA -0.010 4.330 4.340 0.000 0.000 0.203 153 Q C 0.534 176.550 176.000 0.026 0.000 0.954 153 Q CA 0.680 56.530 55.803 0.078 0.000 0.885 153 Q CB -0.132 28.642 28.738 0.060 0.000 0.963 153 Q HN 0.238 nan 8.270 nan 0.000 0.471 154 S N 2.083 117.773 115.700 -0.018 0.000 2.399 154 S HA 0.198 4.668 4.470 0.000 0.000 0.301 154 S C -2.159 172.332 174.600 -0.183 0.000 1.093 154 S CA -1.212 56.946 58.200 -0.071 0.000 1.077 154 S CB 1.273 64.442 63.200 -0.053 0.000 0.980 154 S HN -0.025 nan 8.310 nan 0.000 0.494 155 P HA -0.191 nan 4.420 nan 0.000 0.219 155 P C 1.772 178.812 177.300 -0.433 0.000 1.146 155 P CA 0.724 63.543 63.100 -0.468 0.000 0.808 155 P CB 0.108 31.315 31.700 -0.822 0.000 0.779 156 Q N -0.008 119.621 119.800 -0.285 0.000 2.142 156 Q HA -0.237 4.103 4.340 0.000 0.000 0.213 156 Q C 1.894 177.824 176.000 -0.116 0.000 1.004 156 Q CA 2.113 57.887 55.803 -0.048 0.000 0.883 156 Q CB -0.790 27.940 28.738 -0.012 0.000 0.939 156 Q HN 0.162 nan 8.270 nan 0.000 0.413 157 V N -0.068 119.707 119.914 -0.232 0.000 2.788 157 V HA 0.002 4.122 4.120 0.000 0.000 0.251 157 V C 2.033 177.819 176.094 -0.515 0.000 1.068 157 V CA 1.814 63.911 62.300 -0.339 0.000 1.090 157 V CB -0.317 31.303 31.823 -0.338 0.000 0.710 157 V HN 0.535 nan 8.190 nan 0.000 0.467 158 G N 0.267 108.727 108.800 -0.567 0.000 2.418 158 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 158 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 158 G C 1.677 176.394 174.900 -0.305 0.000 1.158 158 G CA 1.557 46.341 45.100 -0.527 0.000 0.771 158 G HN 0.765 nan 8.290 nan 0.000 0.545 159 V N -1.150 118.589 119.914 -0.292 0.000 2.667 159 V HA 0.091 4.211 4.120 0.000 0.000 0.252 159 V C 2.515 178.426 176.094 -0.306 0.000 1.065 159 V CA 0.862 62.995 62.300 -0.278 0.000 1.083 159 V CB -0.417 31.207 31.823 -0.331 0.000 0.692 159 V HN 0.226 nan 8.190 nan 0.000 0.468 160 L N -0.380 120.648 121.223 -0.325 0.000 2.072 160 L HA -0.033 4.307 4.340 0.000 0.000 0.205 160 L C 3.037 179.756 176.870 -0.253 0.000 1.079 160 L CA 1.839 56.494 54.840 -0.309 0.000 0.752 160 L CB -0.938 40.936 42.059 -0.309 0.000 0.906 160 L HN 0.391 nan 8.230 nan 0.000 0.436 161 E N 0.507 120.557 120.200 -0.250 0.000 2.033 161 E HA -0.230 4.120 4.350 0.000 0.000 0.199 161 E C 1.885 178.457 176.600 -0.046 0.000 1.011 161 E CA 1.227 57.532 56.400 -0.158 0.000 0.815 161 E CB -0.336 29.316 29.700 -0.080 0.000 0.755 161 E HN 0.500 nan 8.360 nan 0.000 0.451 162 N N 0.919 119.593 118.700 -0.044 0.000 2.104 162 N HA -0.173 4.567 4.740 0.000 0.000 0.190 162 N C 2.053 177.572 175.510 0.015 0.000 1.024 162 N CA 0.625 53.674 53.050 -0.001 0.000 0.853 162 N CB -0.533 37.933 38.487 -0.035 0.000 1.008 162 N HN 0.068 nan 8.380 nan 0.000 0.424 163 L N 1.342 122.548 121.223 -0.028 0.000 1.944 163 L HA -0.217 4.123 4.340 0.000 0.000 0.218 163 L C 2.080 179.029 176.870 0.132 0.000 1.075 163 L CA 1.921 56.759 54.840 -0.003 0.000 0.767 163 L CB -1.031 41.004 42.059 -0.039 0.000 0.890 163 L HN 0.180 nan 8.230 nan 0.000 0.434 164 H N -0.612 118.465 119.070 0.011 0.000 2.362 164 H HA -0.190 4.366 4.556 0.000 0.000 0.294 164 H C 2.063 177.472 175.328 0.135 0.000 1.113 164 H CA 1.788 57.870 56.048 0.057 0.000 1.253 164 H CB -0.636 29.094 29.762 -0.054 0.000 1.363 164 H HN 0.539 nan 8.280 nan 0.000 0.494 165 A N -0.122 122.834 122.820 0.228 0.000 2.016 165 A HA 0.188 4.508 4.320 0.000 0.000 0.217 165 A C 2.284 180.097 177.584 0.382 0.000 1.162 165 A CA 1.077 53.262 52.037 0.247 0.000 0.662 165 A CB -0.403 18.705 19.000 0.179 0.000 0.812 165 A HN 0.428 nan 8.150 nan 0.000 0.450 166 A N -1.379 121.572 122.820 0.219 0.000 2.275 166 A HA 0.588 4.908 4.320 0.000 0.000 0.212 166 A C 1.473 178.924 177.584 -0.222 0.000 1.201 166 A CA 0.921 52.959 52.037 0.003 0.000 0.843 166 A CB -0.270 18.654 19.000 -0.127 0.000 0.873 166 A HN 0.994 nan 8.150 nan 0.000 0.492 167 A N -1.724 121.097 122.820 0.001 0.000 2.603 167 A HA 0.631 4.951 4.320 0.000 0.000 0.277 167 A C -0.279 177.077 177.584 -0.380 0.000 1.158 167 A CA -0.075 51.780 52.037 -0.304 0.000 0.962 167 A CB 0.360 19.182 19.000 -0.298 0.000 1.189 167 A HN 0.295 nan 8.150 nan 0.000 0.552 168 Y N -1.646 118.700 120.300 0.076 0.000 2.625 168 Y HA 0.425 4.975 4.550 0.000 0.000 0.338 168 Y C 0.829 176.823 175.900 0.158 0.000 1.123 168 Y CA -0.911 57.232 58.100 0.071 0.000 1.046 168 Y CB 1.656 40.096 38.460 -0.033 0.000 1.299 168 Y HN -0.036 nan 8.280 nan 0.000 0.464 169 K N -0.277 120.246 120.400 0.205 0.000 2.365 169 K HA 0.237 4.557 4.320 0.000 0.000 0.195 169 K C -0.136 176.485 176.600 0.034 0.000 1.079 169 K CA 0.937 57.237 56.287 0.021 0.000 0.979 169 K CB 0.875 33.362 32.500 -0.022 0.000 0.929 169 K HN 0.815 nan 8.250 nan 0.000 0.523 170 T N -4.845 109.770 114.554 0.101 0.000 2.665 170 T HA 0.604 4.954 4.350 0.000 0.000 0.303 170 T C 0.662 175.375 174.700 0.022 0.000 1.334 170 T CA -0.368 61.760 62.100 0.047 0.000 1.011 170 T CB 1.252 70.133 68.868 0.022 0.000 1.573 170 T HN -0.014 nan 8.240 nan 0.000 0.492 171 A N 0.584 123.386 122.820 -0.030 0.000 1.620 171 A HA -0.266 4.054 4.320 0.000 0.000 0.371 171 A C 1.898 179.385 177.584 -0.163 0.000 2.153 171 A CA 2.655 54.633 52.037 -0.098 0.000 1.078 171 A CB -2.352 16.567 19.000 -0.135 0.000 1.472 171 A HN 1.173 nan 8.150 nan 0.000 0.715 172 L N -0.765 120.284 121.223 -0.291 0.000 2.275 172 L HA -0.008 4.332 4.340 0.000 0.000 0.215 172 L C 2.951 179.569 176.870 -0.421 0.000 1.119 172 L CA 1.146 55.660 54.840 -0.544 0.000 0.790 172 L CB -0.575 40.810 42.059 -1.124 0.000 0.919 172 L HN 0.750 nan 8.230 nan 0.000 0.443 173 A N -0.612 122.076 122.820 -0.221 0.000 2.066 173 A HA -0.058 4.262 4.320 0.000 0.000 0.218 173 A C 0.886 178.474 177.584 0.007 0.000 1.157 173 A CA 0.360 52.387 52.037 -0.017 0.000 0.670 173 A CB -0.444 18.632 19.000 0.127 0.000 0.804 173 A HN 0.356 nan 8.150 nan 0.000 0.453 174 N N 1.698 120.383 118.700 -0.026 0.000 2.447 174 N HA 0.152 4.892 4.740 0.000 0.000 0.263 174 N C -2.643 172.855 175.510 -0.020 0.000 1.226 174 N CA -1.066 51.980 53.050 -0.007 0.000 0.906 174 N CB 0.227 38.710 38.487 -0.006 0.000 1.060 174 N HN 0.317 nan 8.380 nan 0.000 0.468 175 P HA -0.037 nan 4.420 nan 0.000 0.269 175 P C 0.790 178.050 177.300 -0.065 0.000 1.209 175 P CA -0.444 62.640 63.100 -0.025 0.000 0.776 175 P CB 0.944 32.666 31.700 0.037 0.000 0.876 176 L N 2.934 124.048 121.223 -0.183 0.000 2.313 176 L HA 0.085 4.425 4.340 0.000 0.000 0.214 176 L C 0.410 177.131 176.870 -0.248 0.000 1.119 176 L CA 0.684 55.355 54.840 -0.281 0.000 0.809 176 L CB -1.066 40.696 42.059 -0.495 0.000 0.933 176 L HN 0.317 nan 8.230 nan 0.000 0.449 177 Y N -1.159 119.108 120.300 -0.056 0.000 2.334 177 Y HA 0.231 4.782 4.550 0.000 0.000 0.336 177 Y C 0.652 176.635 175.900 0.139 0.000 0.960 177 Y CA -1.451 56.615 58.100 -0.056 0.000 1.164 177 Y CB 1.041 39.529 38.460 0.046 0.000 1.155 177 Y HN -0.154 nan 8.280 nan 0.000 0.478 178 C N 8.042 127.674 119.300 0.553 0.000 2.067 178 C HA -0.048 4.413 4.460 0.000 0.000 0.397 178 C C -1.530 173.484 174.990 0.040 0.000 1.545 178 C CA -1.217 57.898 59.018 0.161 0.000 1.460 178 C CB -0.537 27.185 27.740 -0.030 0.000 2.591 178 C HN 0.544 nan 8.230 nan 0.000 0.585 179 P HA 0.087 nan 4.420 nan 0.000 0.270 179 P C 0.470 177.697 177.300 -0.122 0.000 1.223 179 P CA 0.303 63.365 63.100 -0.064 0.000 0.785 179 P CB 0.566 32.223 31.700 -0.072 0.000 0.923 180 D N 0.770 121.133 120.400 -0.062 0.000 2.104 180 D HA -0.201 4.439 4.640 0.000 0.000 0.194 180 D C 1.854 178.141 176.300 -0.021 0.000 0.994 180 D CA 1.770 55.736 54.000 -0.057 0.000 0.830 180 D CB -0.977 39.804 40.800 -0.032 0.000 0.959 180 D HN 0.576 nan 8.370 nan 0.000 0.452 181 Y N 1.249 121.527 120.300 -0.037 0.000 2.207 181 Y HA -0.087 4.463 4.550 0.000 0.000 0.287 181 Y C 1.868 177.746 175.900 -0.037 0.000 1.156 181 Y CA 1.299 59.379 58.100 -0.032 0.000 1.182 181 Y CB -0.577 37.870 38.460 -0.022 0.000 0.979 181 Y HN -0.191 nan 8.280 nan 0.000 0.521 182 R N 0.601 120.682 120.500 -0.698 0.000 2.313 182 R HA 0.099 4.439 4.340 0.000 0.000 0.199 182 R C -0.139 175.996 176.300 -0.274 0.000 0.958 182 R CA -0.148 55.603 56.100 -0.581 0.000 1.047 182 R CB -0.086 29.764 30.300 -0.750 0.000 0.955 182 R HN 0.252 nan 8.270 nan 0.000 0.481 183 I N 1.171 121.622 120.570 -0.198 0.000 2.587 183 I HA -0.014 4.156 4.170 0.000 0.000 0.284 183 I C 1.416 177.462 176.117 -0.118 0.000 1.134 183 I CA 1.036 62.239 61.300 -0.162 0.000 1.410 183 I CB 0.277 38.195 38.000 -0.137 0.000 1.392 183 I HN 0.489 nan 8.210 nan 0.000 0.545 184 G N 6.122 114.846 108.800 -0.127 0.000 2.175 184 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 184 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 184 G C 0.885 175.741 174.900 -0.073 0.000 0.982 184 G CA 0.014 45.059 45.100 -0.092 0.000 0.641 184 G HN 0.606 nan 8.290 nan 0.000 0.527 185 K N -0.300 120.049 120.400 -0.084 0.000 2.374 185 K HA 0.406 4.726 4.320 0.000 0.000 0.202 185 K C 1.001 177.560 176.600 -0.069 0.000 1.040 185 K CA -0.337 55.917 56.287 -0.054 0.000 1.085 185 K CB 0.766 33.255 32.500 -0.020 0.000 0.873 185 K HN 0.450 nan 8.250 nan 0.000 0.539 186 I N 2.284 122.788 120.570 -0.109 0.000 2.779 186 I HA -0.017 4.154 4.170 0.000 0.000 0.285 186 I C 0.914 176.974 176.117 -0.095 0.000 1.134 186 I CA 0.141 61.370 61.300 -0.118 0.000 1.398 186 I CB 0.893 38.790 38.000 -0.172 0.000 1.404 186 I HN 0.108 nan 8.210 nan 0.000 0.587 187 T N -0.007 114.500 114.554 -0.078 0.000 2.910 187 T HA 0.298 4.648 4.350 0.000 0.000 0.287 187 T C 0.657 175.319 174.700 -0.062 0.000 1.050 187 T CA -0.730 61.337 62.100 -0.055 0.000 1.011 187 T CB 1.659 70.516 68.868 -0.018 0.000 1.195 187 T HN 0.448 nan 8.240 nan 0.000 0.540 188 S N 0.082 115.766 115.700 -0.027 0.000 2.387 188 S HA -0.037 4.433 4.470 0.000 0.000 0.226 188 S C 1.816 176.466 174.600 0.082 0.000 1.026 188 S CA 1.138 59.351 58.200 0.022 0.000 0.972 188 S CB -0.464 62.771 63.200 0.059 0.000 0.814 188 S HN 0.805 nan 8.310 nan 0.000 0.477 189 E N 1.793 122.003 120.200 0.017 0.000 2.017 189 E HA -0.138 4.212 4.350 0.000 0.000 0.193 189 E C 2.310 178.808 176.600 -0.170 0.000 0.997 189 E CA 1.180 57.513 56.400 -0.111 0.000 0.804 189 E CB -0.302 29.362 29.700 -0.059 0.000 0.757 189 E HN 0.473 nan 8.360 nan 0.000 0.448 190 Q N 0.065 119.842 119.800 -0.039 0.000 2.133 190 Q HA -0.211 4.129 4.340 0.000 0.000 0.208 190 Q C 2.335 178.365 176.000 0.051 0.000 0.991 190 Q CA 1.290 57.105 55.803 0.021 0.000 0.867 190 Q CB -0.291 28.445 28.738 -0.004 0.000 0.911 190 Q HN 0.314 nan 8.270 nan 0.000 0.417 191 L N -0.791 120.440 121.223 0.013 0.000 1.976 191 L HA -0.234 4.106 4.340 0.000 0.000 0.209 191 L C 2.260 179.271 176.870 0.235 0.000 1.071 191 L CA 1.604 56.482 54.840 0.064 0.000 0.746 191 L CB -0.782 41.199 42.059 -0.131 0.000 0.890 191 L HN 0.323 nan 8.230 nan 0.000 0.432 192 H N -0.891 118.285 119.070 0.177 0.000 2.255 192 H HA -0.246 4.310 4.556 0.000 0.000 0.290 192 H C 2.354 177.702 175.328 0.033 0.000 1.087 192 H CA 2.085 58.127 56.048 -0.010 0.000 1.213 192 H CB -0.093 29.555 29.762 -0.191 0.000 1.349 192 H HN 0.333 nan 8.280 nan 0.000 0.487 193 H N -1.180 118.026 119.070 0.226 0.000 2.518 193 H HA -0.140 4.416 4.556 0.000 0.000 0.294 193 H C 1.841 177.254 175.328 0.142 0.000 1.083 193 H CA 1.085 57.215 56.048 0.138 0.000 1.264 193 H CB -0.475 29.360 29.762 0.123 0.000 1.370 193 H HN 0.374 nan 8.280 nan 0.000 0.560 194 F N 0.169 120.189 119.950 0.117 0.000 2.512 194 F HA -0.007 4.520 4.527 0.000 0.000 0.296 194 F C 1.941 177.705 175.800 -0.061 0.000 1.110 194 F CA 0.261 58.287 58.000 0.042 0.000 1.446 194 F CB 0.112 39.118 39.000 0.010 0.000 1.092 194 F HN -0.114 nan 8.300 nan 0.000 0.554 195 V N -0.036 119.807 119.914 -0.118 0.000 2.492 195 V HA -0.177 3.943 4.120 0.000 0.000 0.241 195 V C 2.095 178.100 176.094 -0.150 0.000 1.041 195 V CA 1.537 63.619 62.300 -0.363 0.000 1.057 195 V CB -0.576 31.035 31.823 -0.353 0.000 0.711 195 V HN 0.220 nan 8.190 nan 0.000 0.468 196 Q N 0.687 120.471 119.800 -0.026 0.000 2.135 196 Q HA -0.178 4.163 4.340 0.000 0.000 0.204 196 Q C 1.311 177.312 176.000 0.000 0.000 0.981 196 Q CA 1.494 57.304 55.803 0.012 0.000 0.856 196 Q CB -0.274 28.505 28.738 0.068 0.000 0.902 196 Q HN 0.555 nan 8.270 nan 0.000 0.425 197 N N -0.115 118.577 118.700 -0.015 0.000 2.314 197 N HA 0.072 4.812 4.740 0.000 0.000 0.200 197 N C 0.228 175.683 175.510 -0.091 0.000 1.135 197 N CA 0.252 53.285 53.050 -0.029 0.000 0.835 197 N CB 0.440 38.932 38.487 0.008 0.000 0.989 197 N HN 0.295 nan 8.380 nan 0.000 0.478 198 N N -0.769 117.862 118.700 -0.115 0.000 2.406 198 N HA 0.063 4.803 4.740 0.000 0.000 0.271 198 N C -0.462 175.101 175.510 0.087 0.000 0.917 198 N CA -0.018 52.957 53.050 -0.124 0.000 0.905 198 N CB 0.164 38.394 38.487 -0.428 0.000 1.767 198 N HN -0.047 nan 8.380 nan 0.000 0.863 199 F N 3.692 123.523 119.950 -0.199 0.000 2.625 199 F HA 0.142 4.669 4.527 0.000 0.000 0.373 199 F C 1.065 176.816 175.800 -0.082 0.000 1.158 199 F CA -0.327 57.598 58.000 -0.124 0.000 1.354 199 F CB -1.309 37.623 39.000 -0.112 0.000 1.692 199 F HN -0.129 nan 8.300 nan 0.000 0.634 200 T N -3.525 111.072 114.554 0.071 0.000 2.875 200 T HA 0.253 4.603 4.350 0.000 0.000 0.284 200 T C 1.424 176.135 174.700 0.018 0.000 0.995 200 T CA -0.145 61.977 62.100 0.037 0.000 1.060 200 T CB 1.627 70.508 68.868 0.022 0.000 0.967 200 T HN 0.310 nan 8.240 nan 0.000 0.476 201 S N 2.352 118.063 115.700 0.019 0.000 2.409 201 S HA -0.264 4.206 4.470 0.000 0.000 0.237 201 S C 2.211 176.817 174.600 0.009 0.000 1.060 201 S CA 1.148 59.356 58.200 0.013 0.000 1.052 201 S CB -1.199 62.010 63.200 0.016 0.000 0.871 201 S HN 1.153 nan 8.310 nan 0.000 0.465 202 A N 1.238 124.065 122.820 0.011 0.000 2.167 202 A HA 0.215 4.535 4.320 0.000 0.000 0.214 202 A C 2.155 179.745 177.584 0.010 0.000 1.151 202 A CA 0.618 52.663 52.037 0.013 0.000 0.735 202 A CB -0.263 18.747 19.000 0.017 0.000 0.802 202 A HN 0.614 nan 8.150 nan 0.000 0.467 203 R N -1.535 118.964 120.500 -0.001 0.000 2.432 203 R HA 0.404 4.744 4.340 0.000 0.000 0.260 203 R C -0.288 175.990 176.300 -0.037 0.000 0.935 203 R CA -0.044 56.046 56.100 -0.015 0.000 1.080 203 R CB 0.338 30.616 30.300 -0.036 0.000 1.155 203 R HN 0.413 nan 8.270 nan 0.000 0.531 204 M N 0.198 119.784 119.600 -0.023 0.000 2.508 204 M HA 0.549 5.029 4.480 0.000 0.000 0.327 204 M C -0.925 175.389 176.300 0.023 0.000 1.160 204 M CA -0.760 54.529 55.300 -0.018 0.000 0.980 204 M CB 2.393 34.974 32.600 -0.032 0.000 1.693 204 M HN -0.041 nan 8.290 nan 0.000 0.452 205 A N 2.649 125.512 122.820 0.071 0.000 2.375 205 A HA 0.637 4.957 4.320 0.000 0.000 0.295 205 A C -1.410 176.264 177.584 0.151 0.000 1.066 205 A CA -0.574 51.504 52.037 0.069 0.000 0.722 205 A CB 1.020 20.020 19.000 -0.001 0.000 1.206 205 A HN 0.752 nan 8.150 nan 0.000 0.435 206 L N 4.425 125.698 121.223 0.083 0.000 2.512 206 L HA 0.415 4.755 4.340 0.000 0.000 0.247 206 L C -0.555 176.362 176.870 0.077 0.000 1.204 206 L CA -0.020 54.877 54.840 0.095 0.000 1.153 206 L CB 0.056 42.131 42.059 0.027 0.000 1.415 206 L HN 0.411 nan 8.230 nan 0.000 0.406 207 V N 2.066 122.076 119.914 0.159 0.000 2.614 207 V HA 0.729 4.850 4.120 0.000 0.000 0.291 207 V C 0.927 177.102 176.094 0.134 0.000 1.049 207 V CA 0.042 62.398 62.300 0.092 0.000 1.038 207 V CB 0.832 32.633 31.823 -0.037 0.000 0.980 207 V HN 0.743 nan 8.190 nan 0.000 0.481 208 G N 4.112 112.943 108.800 0.050 0.000 2.719 208 G HA2 0.720 4.680 3.960 0.000 0.000 0.298 208 G HA3 0.720 4.680 3.960 0.000 0.000 0.298 208 G C -1.323 173.585 174.900 0.013 0.000 1.411 208 G CA -0.634 44.489 45.100 0.039 0.000 0.991 208 G HN 0.560 nan 8.290 nan 0.000 0.509 209 I N 0.536 121.117 120.570 0.017 0.000 2.648 209 I HA 0.555 4.725 4.170 0.000 0.000 0.304 209 I C 1.255 177.357 176.117 -0.025 0.000 1.009 209 I CA -0.191 61.108 61.300 -0.002 0.000 1.114 209 I CB 2.025 40.033 38.000 0.013 0.000 1.293 209 I HN 0.951 nan 8.210 nan 0.000 0.449 210 G N 3.694 112.464 108.800 -0.051 0.000 2.249 210 G HA2 -0.144 3.816 3.960 0.000 0.000 0.273 210 G HA3 -0.144 3.816 3.960 0.000 0.000 0.273 210 G C -0.243 174.587 174.900 -0.117 0.000 1.036 210 G CA 0.439 45.485 45.100 -0.091 0.000 0.824 210 G HN 0.818 nan 8.290 nan 0.000 0.504 211 V N -4.358 115.488 119.914 -0.113 0.000 3.007 211 V HA 0.797 4.917 4.120 0.000 0.000 0.311 211 V C 0.082 176.112 176.094 -0.107 0.000 1.120 211 V CA -1.654 60.581 62.300 -0.109 0.000 0.980 211 V CB 2.008 33.785 31.823 -0.076 0.000 1.033 211 V HN 0.353 nan 8.190 nan 0.000 0.429 212 K N 0.993 121.332 120.400 -0.101 0.000 2.316 212 K HA 0.252 4.572 4.320 0.000 0.000 0.289 212 K C 0.895 177.482 176.600 -0.022 0.000 1.070 212 K CA -0.176 56.074 56.287 -0.062 0.000 0.928 212 K CB 0.213 32.674 32.500 -0.064 0.000 1.039 212 K HN 0.994 nan 8.250 nan 0.000 0.480 213 H N 1.983 121.016 119.070 -0.063 0.000 2.518 213 H HA -0.120 4.436 4.556 0.000 0.000 0.294 213 H C 0.878 176.177 175.328 -0.049 0.000 1.083 213 H CA 2.253 58.270 56.048 -0.051 0.000 1.264 213 H CB 0.447 30.183 29.762 -0.043 0.000 1.370 213 H HN 0.615 nan 8.280 nan 0.000 0.560 214 S N -0.697 115.041 115.700 0.062 0.000 2.607 214 S HA -0.036 4.434 4.470 0.000 0.000 0.224 214 S C 0.865 175.436 174.600 -0.048 0.000 0.969 214 S CA 0.735 58.948 58.200 0.022 0.000 0.927 214 S CB 0.387 63.597 63.200 0.017 0.000 0.772 214 S HN 0.511 nan 8.310 nan 0.000 0.533 215 D N 0.739 121.087 120.400 -0.086 0.000 2.929 215 D HA 0.166 4.806 4.640 0.000 0.000 0.291 215 D C 1.622 177.828 176.300 -0.157 0.000 1.086 215 D CA 0.026 53.957 54.000 -0.115 0.000 0.971 215 D CB -0.480 40.262 40.800 -0.096 0.000 1.275 215 D HN 0.183 nan 8.370 nan 0.000 0.469 216 L N 2.013 123.131 121.223 -0.175 0.000 2.351 216 L HA -0.150 4.190 4.340 0.000 0.000 0.220 216 L C 1.926 178.661 176.870 -0.226 0.000 1.127 216 L CA 1.647 56.371 54.840 -0.193 0.000 0.786 216 L CB -0.306 41.619 42.059 -0.224 0.000 0.914 216 L HN -0.075 nan 8.230 nan 0.000 0.443 217 K N -0.928 119.325 120.400 -0.245 0.000 2.017 217 K HA -0.202 4.118 4.320 0.000 0.000 0.207 217 K C 2.088 178.597 176.600 -0.152 0.000 1.035 217 K CA 1.167 57.341 56.287 -0.188 0.000 0.947 217 K CB -0.377 32.050 32.500 -0.122 0.000 0.749 217 K HN 0.376 nan 8.250 nan 0.000 0.443 218 Q N 0.493 120.202 119.800 -0.152 0.000 2.366 218 Q HA -0.207 4.133 4.340 0.000 0.000 0.214 218 Q C 1.600 177.409 176.000 -0.318 0.000 0.994 218 Q CA 1.708 57.397 55.803 -0.190 0.000 0.909 218 Q CB 0.021 28.648 28.738 -0.184 0.000 0.918 218 Q HN 0.269 nan 8.270 nan 0.000 0.436 219 V N -0.137 119.586 119.914 -0.318 0.000 2.284 219 V HA -0.154 3.966 4.120 0.000 0.000 0.236 219 V C 2.253 178.237 176.094 -0.185 0.000 1.044 219 V CA 1.428 63.487 62.300 -0.401 0.000 1.019 219 V CB -1.160 30.508 31.823 -0.259 0.000 0.657 219 V HN 0.539 nan 8.190 nan 0.000 0.465 220 A N 0.934 123.693 122.820 -0.102 0.000 1.923 220 A HA -0.384 3.936 4.320 0.000 0.000 0.222 220 A C 2.085 179.666 177.584 -0.006 0.000 1.258 220 A CA 3.015 55.032 52.037 -0.034 0.000 0.670 220 A CB -0.811 18.163 19.000 -0.042 0.000 0.834 220 A HN 0.843 nan 8.150 nan 0.000 0.470 221 E N -1.279 118.904 120.200 -0.028 0.000 2.005 221 E HA -0.233 4.117 4.350 0.000 0.000 0.191 221 E C 2.241 178.865 176.600 0.040 0.000 0.987 221 E CA 0.909 57.310 56.400 0.002 0.000 0.814 221 E CB -0.695 28.998 29.700 -0.011 0.000 0.772 221 E HN 0.671 nan 8.360 nan 0.000 0.453 222 Q N -0.325 119.488 119.800 0.023 0.000 2.234 222 Q HA -0.127 4.213 4.340 0.000 0.000 0.206 222 Q C 1.646 177.892 176.000 0.411 0.000 0.980 222 Q CA 1.475 57.358 55.803 0.134 0.000 0.869 222 Q CB -0.017 28.759 28.738 0.064 0.000 0.912 222 Q HN 0.456 nan 8.270 nan 0.000 0.436 223 F N -1.046 118.893 119.950 -0.020 0.000 2.553 223 F HA 0.111 4.638 4.527 0.000 0.000 0.282 223 F C 0.459 176.246 175.800 -0.022 0.000 1.089 223 F CA -1.017 56.969 58.000 -0.023 0.000 1.411 223 F CB 0.599 39.581 39.000 -0.028 0.000 1.125 223 F HN -0.026 nan 8.300 nan 0.000 0.610 224 L N 1.350 122.675 121.223 0.170 0.000 2.456 224 L HA 0.016 4.356 4.340 0.000 0.000 0.272 224 L C 0.504 177.407 176.870 0.054 0.000 1.189 224 L CA 0.598 55.489 54.840 0.085 0.000 0.846 224 L CB 0.396 42.489 42.059 0.058 0.000 1.111 224 L HN 0.032 nan 8.230 nan 0.000 0.475 225 N N 2.181 120.899 118.700 0.030 0.000 3.189 225 N HA 0.235 4.975 4.740 0.000 0.000 0.204 225 N C -0.106 175.411 175.510 0.011 0.000 1.231 225 N CA -0.187 52.872 53.050 0.015 0.000 1.130 225 N CB -0.024 38.462 38.487 -0.002 0.000 1.393 225 N HN 0.391 nan 8.380 nan 0.000 0.540 226 I N 2.943 123.516 120.570 0.005 0.000 2.770 226 I HA -0.277 3.893 4.170 0.000 0.000 0.144 226 I C 0.545 176.670 176.117 0.013 0.000 0.891 226 I CA 0.197 61.501 61.300 0.008 0.000 2.752 226 I CB -0.128 37.883 38.000 0.019 0.000 0.585 226 I HN 0.377 nan 8.210 nan 0.000 0.353 227 R N 4.783 125.288 120.500 0.008 0.000 2.971 227 R HA 0.057 4.397 4.340 0.000 0.000 0.278 227 R C 0.817 177.125 176.300 0.014 0.000 1.022 227 R CA 0.241 56.347 56.100 0.010 0.000 1.187 227 R CB 0.144 30.447 30.300 0.006 0.000 1.126 227 R HN 0.792 nan 8.270 nan 0.000 0.510 228 S N -1.143 114.564 115.700 0.013 0.000 2.646 228 S HA 0.717 5.187 4.470 0.000 0.000 0.273 228 S C 0.343 174.951 174.600 0.015 0.000 1.168 228 S CA -0.037 58.171 58.200 0.014 0.000 1.013 228 S CB 0.976 64.184 63.200 0.014 0.000 1.098 228 S HN 0.940 nan 8.310 nan 0.000 0.544 229 G N -1.225 107.585 108.800 0.017 0.000 2.784 229 G HA2 0.387 4.347 3.960 0.000 0.000 0.686 229 G HA3 0.387 4.347 3.960 0.000 0.000 0.686 229 G C 0.306 175.220 174.900 0.024 0.000 1.156 229 G CA -0.262 44.849 45.100 0.019 0.000 0.757 229 G HN 1.587 nan 8.290 nan 0.000 0.642 230 A N 0.963 123.801 122.820 0.031 0.000 2.292 230 A HA 0.451 4.771 4.320 0.000 0.000 0.209 230 A C 3.000 180.614 177.584 0.050 0.000 1.209 230 A CA 2.250 54.314 52.037 0.045 0.000 0.746 230 A CB -0.942 18.091 19.000 0.054 0.000 0.764 230 A HN 3.012 nan 8.150 nan 0.000 0.492 231 G N -1.092 107.729 108.800 0.034 0.000 4.011 231 G HA2 -0.346 3.614 3.960 0.000 0.000 0.348 231 G HA3 -0.346 3.614 3.960 0.000 0.000 0.348 231 G C 0.486 175.413 174.900 0.046 0.000 1.310 231 G CA 1.097 46.214 45.100 0.029 0.000 1.056 231 G HN 1.138 nan 8.290 nan 0.000 0.728 232 T N 1.557 116.157 114.554 0.077 0.000 2.985 232 T HA 0.615 4.965 4.350 0.000 0.000 0.315 232 T C -0.004 174.792 174.700 0.160 0.000 1.001 232 T CA 0.275 62.438 62.100 0.105 0.000 1.016 232 T CB 1.577 70.517 68.868 0.119 0.000 0.993 232 T HN 0.650 nan 8.240 nan 0.000 0.454 233 S N 2.302 118.065 115.700 0.105 0.000 2.559 233 S HA 0.221 4.691 4.470 0.000 0.000 0.282 233 S C 0.752 175.375 174.600 0.039 0.000 1.336 233 S CA -0.282 57.968 58.200 0.085 0.000 1.037 233 S CB 0.643 63.870 63.200 0.044 0.000 0.853 233 S HN 0.703 nan 8.310 nan 0.000 0.523 234 S N 0.967 116.622 115.700 -0.076 0.000 2.541 234 S HA 0.554 5.024 4.470 0.000 0.000 0.283 234 S C 0.053 174.565 174.600 -0.147 0.000 1.196 234 S CA -0.833 57.203 58.200 -0.274 0.000 1.062 234 S CB 0.582 63.383 63.200 -0.665 0.000 1.009 234 S HN 0.887 nan 8.310 nan 0.000 0.502 235 A N 5.885 128.632 122.820 -0.121 0.000 2.526 235 A HA 0.192 4.512 4.320 0.000 0.000 0.267 235 A C 0.568 178.123 177.584 -0.049 0.000 1.095 235 A CA 0.033 52.036 52.037 -0.057 0.000 0.775 235 A CB -0.317 18.662 19.000 -0.035 0.000 1.036 235 A HN 0.838 nan 8.150 nan 0.000 0.510 236 K N 1.766 122.154 120.400 -0.019 0.000 2.569 236 K HA 0.044 4.364 4.320 0.000 0.000 0.280 236 K C 0.574 177.196 176.600 0.035 0.000 0.984 236 K CA 0.777 57.068 56.287 0.006 0.000 1.064 236 K CB 0.151 32.662 32.500 0.018 0.000 0.866 236 K HN 0.755 nan 8.250 nan 0.000 0.492 237 A N 3.791 126.652 122.820 0.069 0.000 2.444 237 A HA 0.107 4.427 4.320 0.000 0.000 0.287 237 A C 0.058 177.729 177.584 0.144 0.000 1.195 237 A CA -0.075 52.056 52.037 0.157 0.000 0.858 237 A CB -0.216 18.936 19.000 0.253 0.000 1.117 237 A HN 0.580 nan 8.150 nan 0.000 0.521 238 T N 2.866 117.498 114.554 0.129 0.000 2.845 238 T HA 0.334 4.684 4.350 0.000 0.000 0.288 238 T C -0.308 174.426 174.700 0.057 0.000 0.980 238 T CA 0.173 62.328 62.100 0.092 0.000 1.071 238 T CB 0.451 69.363 68.868 0.073 0.000 0.941 238 T HN 0.502 nan 8.240 nan 0.000 0.487 239 Y N 2.143 122.378 120.300 -0.108 0.000 2.299 239 Y HA 0.346 4.896 4.550 0.000 0.000 0.326 239 Y C 0.146 176.035 175.900 -0.018 0.000 1.164 239 Y CA -0.702 57.262 58.100 -0.226 0.000 1.234 239 Y CB 0.751 39.074 38.460 -0.230 0.000 1.219 239 Y HN 0.849 nan 8.280 nan 0.000 0.497 240 W N 4.103 125.402 121.300 -0.002 0.000 3.411 240 W HA 0.384 5.044 4.660 0.000 0.000 0.247 240 W C 0.517 177.176 176.519 0.232 0.000 0.941 240 W CA 1.067 58.458 57.345 0.077 0.000 2.293 240 W CB -0.252 29.183 29.460 -0.042 0.000 1.210 240 W HN 0.783 nan 8.180 nan 0.000 0.584 241 G N 1.634 110.305 108.800 -0.214 0.000 2.871 241 G HA2 0.306 4.266 3.960 0.000 0.000 0.262 241 G HA3 0.306 4.266 3.960 0.000 0.000 0.262 241 G C -0.226 174.229 174.900 -0.741 0.000 1.126 241 G CA 0.039 45.007 45.100 -0.220 0.000 1.130 241 G HN 0.827 nan 8.290 nan 0.000 0.549 242 G N -0.413 107.660 108.800 -1.212 0.000 3.042 242 G HA2 0.931 4.891 3.960 0.000 0.000 0.278 242 G HA3 0.931 4.891 3.960 0.000 0.000 0.278 242 G C -0.410 174.110 174.900 -0.633 0.000 1.371 242 G CA -0.039 44.378 45.100 -1.137 0.000 1.009 242 G HN 0.960 nan 8.290 nan 0.000 0.523 243 E N -1.198 118.771 120.200 -0.384 0.000 2.256 243 E HA 0.647 4.997 4.350 0.000 0.000 0.267 243 E C -1.389 175.130 176.600 -0.134 0.000 0.892 243 E CA -0.882 55.386 56.400 -0.219 0.000 0.775 243 E CB 2.593 32.208 29.700 -0.141 0.000 1.207 243 E HN 0.287 nan 8.360 nan 0.000 0.420 244 I N 2.579 123.081 120.570 -0.114 0.000 2.466 244 I HA 0.318 4.488 4.170 0.000 0.000 0.279 244 I C -0.604 175.460 176.117 -0.089 0.000 1.033 244 I CA -0.645 60.620 61.300 -0.059 0.000 1.123 244 I CB 1.395 39.382 38.000 -0.021 0.000 1.237 244 I HN 0.388 nan 8.210 nan 0.000 0.460 245 R N 4.657 125.096 120.500 -0.101 0.000 2.295 245 R HA 0.345 4.685 4.340 0.000 0.000 0.324 245 R C -0.341 175.916 176.300 -0.072 0.000 0.968 245 R CA -0.484 55.538 56.100 -0.129 0.000 0.837 245 R CB 1.747 31.905 30.300 -0.237 0.000 1.133 245 R HN 0.464 nan 8.270 nan 0.000 0.450 246 E N 3.163 123.330 120.200 -0.055 0.000 2.101 246 E HA 0.034 4.384 4.350 0.000 0.000 0.260 246 E C -1.030 175.564 176.600 -0.011 0.000 0.897 246 E CA -0.765 55.623 56.400 -0.021 0.000 0.744 246 E CB 1.062 30.755 29.700 -0.011 0.000 1.140 246 E HN 0.296 nan 8.360 nan 0.000 0.419 247 Q N 3.257 123.056 119.800 -0.002 0.000 2.297 247 Q HA 0.025 4.365 4.340 0.000 0.000 0.267 247 Q C -0.118 175.901 176.000 0.031 0.000 1.006 247 Q CA 0.756 56.567 55.803 0.013 0.000 0.896 247 Q CB 0.290 29.037 28.738 0.015 0.000 1.186 247 Q HN 0.720 nan 8.270 nan 0.000 0.392 248 N N 2.205 120.934 118.700 0.048 0.000 2.142 248 N HA 0.168 4.908 4.740 0.000 0.000 0.233 248 N C 0.780 176.346 175.510 0.094 0.000 1.335 248 N CA 0.015 53.108 53.050 0.071 0.000 0.837 248 N CB 0.493 39.029 38.487 0.081 0.000 1.238 248 N HN 0.727 nan 8.380 nan 0.000 0.501 249 G N 1.294 110.142 108.800 0.079 0.000 2.284 249 G HA2 -0.404 3.556 3.960 0.000 0.000 0.268 249 G HA3 -0.404 3.556 3.960 0.000 0.000 0.268 249 G C 0.122 175.080 174.900 0.097 0.000 0.980 249 G CA 0.975 46.118 45.100 0.071 0.000 0.631 249 G HN 0.712 nan 8.290 nan 0.000 0.548 250 H N 1.628 120.716 119.070 0.029 0.000 3.016 250 H HA 0.197 4.753 4.556 0.000 0.000 0.345 250 H C 2.191 177.543 175.328 0.040 0.000 1.066 250 H CA 1.224 57.294 56.048 0.037 0.000 1.390 250 H CB 0.802 30.592 29.762 0.046 0.000 1.344 250 H HN 0.369 nan 8.280 nan 0.000 0.605 251 S N 4.118 119.890 115.700 0.121 0.000 2.399 251 S HA -0.038 4.432 4.470 0.000 0.000 0.231 251 S C 1.043 175.753 174.600 0.182 0.000 1.022 251 S CA 0.590 58.861 58.200 0.120 0.000 0.983 251 S CB 0.100 63.317 63.200 0.028 0.000 0.803 251 S HN 0.425 nan 8.310 nan 0.000 0.480 252 L N 1.240 122.654 121.223 0.319 0.000 2.330 252 L HA 0.658 4.999 4.340 0.000 0.000 0.271 252 L C -0.910 176.058 176.870 0.163 0.000 1.013 252 L CA -1.110 53.839 54.840 0.182 0.000 0.816 252 L CB 1.895 44.046 42.059 0.153 0.000 1.287 252 L HN -0.094 nan 8.230 nan 0.000 0.435 253 V N 1.230 121.190 119.914 0.078 0.000 2.347 253 V HA 0.333 4.453 4.120 0.000 0.000 0.280 253 V C -0.165 175.960 176.094 0.052 0.000 1.021 253 V CA -0.499 61.852 62.300 0.086 0.000 0.847 253 V CB 0.916 32.773 31.823 0.056 0.000 0.990 253 V HN 0.585 nan 8.190 nan 0.000 0.444 254 H N 3.160 122.258 119.070 0.047 0.000 2.472 254 H HA 0.818 5.374 4.556 0.000 0.000 0.335 254 H C -0.048 175.332 175.328 0.086 0.000 1.136 254 H CA -0.207 55.934 56.048 0.154 0.000 1.264 254 H CB 2.258 32.118 29.762 0.163 0.000 1.486 254 H HN 0.770 nan 8.280 nan 0.000 0.517 255 A N 1.216 124.179 122.820 0.239 0.000 2.594 255 A HA 0.649 4.969 4.320 0.000 0.000 0.296 255 A C -1.578 175.920 177.584 -0.143 0.000 1.061 255 A CA -0.224 51.812 52.037 -0.002 0.000 0.689 255 A CB 1.551 20.592 19.000 0.069 0.000 1.280 255 A HN 0.753 nan 8.150 nan 0.000 0.406 256 A N 1.049 123.648 122.820 -0.369 0.000 2.402 256 A HA 0.672 4.992 4.320 0.000 0.000 0.291 256 A C -1.305 176.008 177.584 -0.451 0.000 1.051 256 A CA -0.390 51.345 52.037 -0.503 0.000 0.716 256 A CB 1.293 19.791 19.000 -0.837 0.000 1.223 256 A HN 1.539 nan 8.150 nan 0.000 0.425 257 V N 3.609 123.131 119.914 -0.652 0.000 2.384 257 V HA 0.684 4.804 4.120 0.000 0.000 0.287 257 V C 0.180 176.061 176.094 -0.354 0.000 1.020 257 V CA -0.231 61.775 62.300 -0.490 0.000 0.850 257 V CB 1.100 32.620 31.823 -0.505 0.000 0.987 257 V HN 1.307 nan 8.190 nan 0.000 0.436 258 V N 2.349 122.164 119.914 -0.165 0.000 3.156 258 V HA 0.933 5.053 4.120 0.000 0.000 0.310 258 V C -0.490 175.523 176.094 -0.136 0.000 1.234 258 V CA -0.486 61.792 62.300 -0.036 0.000 1.065 258 V CB 2.500 34.401 31.823 0.129 0.000 1.088 258 V HN 0.701 nan 8.190 nan 0.000 0.451 259 T N 0.180 114.684 114.554 -0.083 0.000 2.868 259 T HA 0.422 4.772 4.350 0.000 0.000 0.306 259 T C -0.769 173.999 174.700 0.114 0.000 1.224 259 T CA -0.443 61.626 62.100 -0.052 0.000 1.012 259 T CB 1.828 70.500 68.868 -0.327 0.000 1.221 259 T HN 1.146 nan 8.240 nan 0.000 0.499 260 E N 0.313 120.673 120.200 0.267 0.000 2.653 260 E HA 0.261 4.611 4.350 0.000 0.000 0.264 260 E C 0.508 177.100 176.600 -0.013 0.000 0.949 260 E CA 0.256 56.786 56.400 0.217 0.000 0.953 260 E CB 0.149 29.910 29.700 0.101 0.000 0.925 260 E HN 0.731 nan 8.360 nan 0.000 0.475 261 G N 2.498 111.219 108.800 -0.131 0.000 3.008 261 G HA2 0.663 4.623 3.960 0.000 0.000 0.181 261 G HA3 0.663 4.623 3.960 0.000 0.000 0.181 261 G C -0.800 173.844 174.900 -0.426 0.000 1.309 261 G CA -0.098 44.694 45.100 -0.513 0.000 1.009 261 G HN 0.751 nan 8.290 nan 0.000 0.584 262 A N -1.347 121.125 122.820 -0.580 0.000 2.239 262 A HA 0.858 5.178 4.320 0.000 0.000 0.303 262 A C 0.589 178.091 177.584 -0.136 0.000 1.114 262 A CA 0.459 52.365 52.037 -0.220 0.000 0.871 262 A CB 0.612 19.553 19.000 -0.098 0.000 1.201 262 A HN 1.627 nan 8.150 nan 0.000 0.506 263 A N -0.958 121.835 122.820 -0.045 0.000 2.806 263 A HA 0.672 4.992 4.320 0.000 0.000 0.254 263 A C -0.152 177.427 177.584 -0.008 0.000 1.437 263 A CA -0.383 51.650 52.037 -0.006 0.000 0.903 263 A CB -0.231 18.789 19.000 0.033 0.000 1.609 263 A HN 0.998 nan 8.150 nan 0.000 0.505 264 V N 0.028 119.956 119.914 0.023 0.000 2.649 264 V HA 0.478 4.598 4.120 0.000 0.000 0.292 264 V C 1.615 177.722 176.094 0.022 0.000 1.055 264 V CA 1.051 63.366 62.300 0.023 0.000 1.023 264 V CB 0.442 32.296 31.823 0.051 0.000 0.992 264 V HN 1.849 nan 8.190 nan 0.000 0.480 265 G N 3.982 112.790 108.800 0.014 0.000 2.216 265 G HA2 -0.303 3.657 3.960 0.000 0.000 0.269 265 G HA3 -0.303 3.657 3.960 0.000 0.000 0.269 265 G C 0.520 175.426 174.900 0.010 0.000 0.981 265 G CA 0.640 45.746 45.100 0.009 0.000 0.658 265 G HN 1.300 nan 8.290 nan 0.000 0.539 266 S N -0.127 115.583 115.700 0.016 0.000 2.416 266 S HA 0.684 5.154 4.470 0.000 0.000 0.302 266 S C 1.741 176.357 174.600 0.027 0.000 1.120 266 S CA 0.482 58.695 58.200 0.021 0.000 1.067 266 S CB 1.421 64.636 63.200 0.025 0.000 1.057 266 S HN 1.779 nan 8.310 nan 0.000 0.518 267 A N 3.032 125.862 122.820 0.017 0.000 1.971 267 A HA -0.342 3.978 4.320 0.000 0.000 0.231 267 A C 1.941 179.544 177.584 0.031 0.000 1.546 267 A CA 2.361 54.407 52.037 0.014 0.000 0.716 267 A CB -1.351 17.652 19.000 0.004 0.000 0.839 267 A HN 0.920 nan 8.150 nan 0.000 0.513 268 E N -0.694 119.536 120.200 0.051 0.000 2.455 268 E HA -0.060 4.290 4.350 0.000 0.000 0.202 268 E C 1.871 178.597 176.600 0.211 0.000 1.045 268 E CA 0.696 57.153 56.400 0.095 0.000 0.872 268 E CB -0.246 29.525 29.700 0.118 0.000 0.792 268 E HN 0.707 nan 8.360 nan 0.000 0.542 269 A N 1.148 124.061 122.820 0.156 0.000 1.850 269 A HA -0.111 4.209 4.320 0.000 0.000 0.212 269 A C 1.816 179.499 177.584 0.166 0.000 1.208 269 A CA 0.785 52.939 52.037 0.195 0.000 0.609 269 A CB -0.407 18.629 19.000 0.059 0.000 0.860 269 A HN 0.254 nan 8.150 nan 0.000 0.448 270 N N 0.891 119.635 118.700 0.073 0.000 2.187 270 N HA -0.293 4.447 4.740 0.000 0.000 0.194 270 N C 1.834 177.360 175.510 0.026 0.000 1.002 270 N CA 1.624 54.697 53.050 0.038 0.000 0.882 270 N CB -0.364 38.128 38.487 0.007 0.000 1.003 270 N HN 0.536 nan 8.380 nan 0.000 0.443 271 A N 1.055 123.872 122.820 -0.005 0.000 1.845 271 A HA -0.086 4.234 4.320 0.000 0.000 0.215 271 A C 2.027 179.510 177.584 -0.168 0.000 1.195 271 A CA 1.113 53.071 52.037 -0.133 0.000 0.616 271 A CB -0.993 17.844 19.000 -0.273 0.000 0.832 271 A HN 0.166 nan 8.150 nan 0.000 0.443 272 F N 0.956 120.807 119.950 -0.165 0.000 2.095 272 F HA -0.179 4.348 4.527 0.000 0.000 0.298 272 F C 2.835 178.606 175.800 -0.049 0.000 1.104 272 F CA 1.676 59.532 58.000 -0.239 0.000 1.232 272 F CB -0.713 38.076 39.000 -0.351 0.000 0.987 272 F HN 0.116 nan 8.300 nan 0.000 0.475 273 S N -0.286 115.511 115.700 0.161 0.000 2.420 273 S HA -0.156 4.314 4.470 0.000 0.000 0.237 273 S C 2.094 176.703 174.600 0.015 0.000 1.023 273 S CA 1.259 59.494 58.200 0.058 0.000 0.991 273 S CB -0.434 62.803 63.200 0.061 0.000 0.792 273 S HN 0.166 nan 8.310 nan 0.000 0.488 274 V N 0.593 120.543 119.914 0.061 0.000 2.795 274 V HA 0.115 4.235 4.120 0.000 0.000 0.243 274 V C 1.855 177.999 176.094 0.083 0.000 1.069 274 V CA 0.719 63.081 62.300 0.104 0.000 1.089 274 V CB -0.237 31.620 31.823 0.058 0.000 0.756 274 V HN 0.405 nan 8.190 nan 0.000 0.471 275 L N 0.313 121.555 121.223 0.031 0.000 2.362 275 L HA -0.077 4.263 4.340 0.000 0.000 0.219 275 L C 2.134 179.127 176.870 0.205 0.000 1.134 275 L CA 1.782 56.658 54.840 0.060 0.000 0.807 275 L CB -0.757 41.252 42.059 -0.083 0.000 0.927 275 L HN 0.384 nan 8.230 nan 0.000 0.447 276 Q N -1.183 118.732 119.800 0.191 0.000 1.965 276 Q HA -0.218 4.122 4.340 0.000 0.000 0.200 276 Q C 2.056 178.091 176.000 0.058 0.000 0.981 276 Q CA 1.723 57.612 55.803 0.143 0.000 0.834 276 Q CB -0.188 28.516 28.738 -0.058 0.000 0.900 276 Q HN 0.609 nan 8.270 nan 0.000 0.426 277 H N -0.567 118.584 119.070 0.136 0.000 2.456 277 H HA -0.082 4.474 4.556 0.000 0.000 0.296 277 H C 2.166 177.545 175.328 0.085 0.000 1.079 277 H CA 1.323 57.430 56.048 0.098 0.000 1.322 277 H CB -0.089 29.719 29.762 0.077 0.000 1.388 277 H HN 0.164 nan 8.280 nan 0.000 0.538 278 V N 0.807 120.836 119.914 0.192 0.000 2.515 278 V HA -0.177 3.943 4.120 0.000 0.000 0.250 278 V C 2.496 178.656 176.094 0.110 0.000 1.058 278 V CA 1.150 63.525 62.300 0.125 0.000 1.064 278 V CB -0.370 31.505 31.823 0.086 0.000 0.675 278 V HN 0.233 nan 8.190 nan 0.000 0.461 279 L N -0.008 121.290 121.223 0.125 0.000 2.509 279 L HA 0.408 4.748 4.340 0.000 0.000 0.222 279 L C 1.038 177.978 176.870 0.118 0.000 1.123 279 L CA 0.793 55.696 54.840 0.105 0.000 0.856 279 L CB -0.057 42.067 42.059 0.108 0.000 0.985 279 L HN 0.511 nan 8.230 nan 0.000 0.456 280 G N 0.612 109.497 108.800 0.142 0.000 3.269 280 G HA2 0.027 3.987 3.960 0.000 0.000 0.668 280 G HA3 0.027 3.987 3.960 0.000 0.000 0.668 280 G C -0.213 174.776 174.900 0.148 0.000 1.100 280 G CA -0.362 44.834 45.100 0.159 0.000 0.940 280 G HN 0.272 nan 8.290 nan 0.000 0.438 281 A N 1.656 124.574 122.820 0.165 0.000 3.219 281 A HA 0.994 5.314 4.320 0.000 0.000 0.314 281 A C 1.296 178.957 177.584 0.128 0.000 1.081 281 A CA 0.957 53.073 52.037 0.132 0.000 0.995 281 A CB -0.042 19.020 19.000 0.104 0.000 1.067 281 A HN 2.876 nan 8.150 nan 0.000 0.533 282 G N 0.788 109.654 108.800 0.110 0.000 2.440 282 G HA2 0.200 4.160 3.960 0.000 0.000 0.684 282 G HA3 0.200 4.160 3.960 0.000 0.000 0.684 282 G C -3.332 171.634 174.900 0.111 0.000 1.309 282 G CA -0.383 44.770 45.100 0.089 0.000 0.931 282 G HN 0.551 nan 8.290 nan 0.000 0.612 283 P HA 0.706 nan 4.420 nan 0.000 0.289 283 P C 0.327 177.656 177.300 0.048 0.000 1.293 283 P CA -0.787 62.359 63.100 0.077 0.000 0.897 283 P CB 1.697 33.441 31.700 0.075 0.000 1.166 284 L N 0.121 121.362 121.223 0.031 0.000 3.086 284 L HA 0.423 4.763 4.340 0.000 0.000 0.274 284 L C 0.436 177.310 176.870 0.008 0.000 1.184 284 L CA 0.094 54.945 54.840 0.019 0.000 1.002 284 L CB 0.267 42.334 42.059 0.014 0.000 1.383 284 L HN 0.220 nan 8.230 nan 0.000 0.582 285 I N 0.843 121.415 120.570 0.003 0.000 2.468 285 I HA 0.215 4.385 4.170 0.000 0.000 0.285 285 I C -0.044 176.070 176.117 -0.004 0.000 1.039 285 I CA -0.616 60.681 61.300 -0.005 0.000 1.074 285 I CB 1.999 39.989 38.000 -0.016 0.000 1.228 285 I HN 0.006 nan 8.210 nan 0.000 0.436 286 K N 7.001 127.400 120.400 -0.002 0.000 2.473 286 K HA 0.033 4.353 4.320 0.000 0.000 0.277 286 K C 0.322 176.918 176.600 -0.006 0.000 1.052 286 K CA 0.485 56.771 56.287 -0.001 0.000 1.114 286 K CB 0.239 32.739 32.500 -0.001 0.000 0.869 286 K HN 0.635 nan 8.250 nan 0.000 0.481 287 R N 1.092 121.589 120.500 -0.005 0.000 3.651 287 R HA -0.168 4.172 4.340 0.000 0.000 0.292 287 R C 0.562 176.849 176.300 -0.021 0.000 1.161 287 R CA 0.491 56.586 56.100 -0.009 0.000 0.787 287 R CB -2.336 27.959 30.300 -0.009 0.000 1.249 287 R HN 0.907 nan 8.270 nan 0.000 0.476 288 G N -0.548 108.236 108.800 -0.026 0.000 2.553 288 G HA2 0.245 4.206 3.960 0.000 0.000 0.278 288 G HA3 0.245 4.206 3.960 0.000 0.000 0.278 288 G C 0.642 175.467 174.900 -0.124 0.000 1.349 288 G CA 0.330 45.395 45.100 -0.059 0.000 1.037 288 G HN 0.141 nan 8.290 nan 0.000 0.508 289 S N -2.271 113.317 115.700 -0.186 0.000 2.589 289 S HA 0.186 4.656 4.470 0.000 0.000 0.235 289 S C 0.793 175.112 174.600 -0.469 0.000 1.051 289 S CA 1.004 59.005 58.200 -0.332 0.000 0.978 289 S CB -0.107 62.972 63.200 -0.202 0.000 0.929 289 S HN 1.051 nan 8.310 nan 0.000 0.523 290 S N 1.181 116.725 115.700 -0.260 0.000 3.267 290 S HA -0.109 4.361 4.470 0.000 0.000 0.389 290 S C 0.768 175.274 174.600 -0.157 0.000 0.863 290 S CA 0.432 58.530 58.200 -0.169 0.000 1.354 290 S CB -1.430 61.712 63.200 -0.096 0.000 1.008 290 S HN 0.483 nan 8.310 nan 0.000 0.602 291 V N 1.398 121.254 119.914 -0.097 0.000 2.871 291 V HA -0.086 4.035 4.120 0.000 0.000 0.256 291 V C 2.038 178.122 176.094 -0.017 0.000 1.082 291 V CA 1.815 64.078 62.300 -0.062 0.000 1.105 291 V CB -0.559 31.234 31.823 -0.050 0.000 0.713 291 V HN 0.814 nan 8.190 nan 0.000 0.473 292 T N -0.135 114.417 114.554 -0.004 0.000 3.361 292 T HA 0.014 4.364 4.350 0.000 0.000 0.251 292 T C 0.816 175.549 174.700 0.054 0.000 1.131 292 T CA 0.674 62.788 62.100 0.022 0.000 1.001 292 T CB -0.216 68.665 68.868 0.022 0.000 1.003 292 T HN 0.326 nan 8.240 nan 0.000 0.558 293 S N 1.293 117.030 115.700 0.062 0.000 2.577 293 S HA 0.280 4.750 4.470 0.000 0.000 0.294 293 S C 1.274 175.941 174.600 0.112 0.000 1.161 293 S CA -0.882 57.389 58.200 0.118 0.000 1.143 293 S CB 0.205 63.524 63.200 0.198 0.000 0.991 293 S HN 0.031 nan 8.310 nan 0.000 0.475 294 K N 2.870 123.321 120.400 0.084 0.000 1.987 294 K HA -0.129 4.191 4.320 0.000 0.000 0.216 294 K C 1.834 178.478 176.600 0.072 0.000 1.051 294 K CA 1.213 57.536 56.287 0.059 0.000 0.942 294 K CB -0.803 31.721 32.500 0.040 0.000 0.722 294 K HN 0.585 nan 8.250 nan 0.000 0.444 295 L N 0.702 121.968 121.223 0.073 0.000 1.963 295 L HA -0.267 4.073 4.340 0.000 0.000 0.220 295 L C 2.383 179.341 176.870 0.145 0.000 1.076 295 L CA 1.847 56.717 54.840 0.052 0.000 0.772 295 L CB -1.042 41.038 42.059 0.035 0.000 0.892 295 L HN 0.190 nan 8.230 nan 0.000 0.435 296 Y N 0.351 120.697 120.300 0.078 0.000 1.979 296 Y HA -0.356 4.194 4.550 0.000 0.000 0.262 296 Y C 2.786 178.778 175.900 0.155 0.000 1.142 296 Y CA 2.317 60.512 58.100 0.159 0.000 1.096 296 Y CB -0.965 37.550 38.460 0.090 0.000 0.958 296 Y HN 0.367 nan 8.280 nan 0.000 0.484 297 Q N -0.480 119.497 119.800 0.296 0.000 2.156 297 Q HA -0.224 4.117 4.340 0.000 0.000 0.211 297 Q C 2.454 178.516 176.000 0.102 0.000 0.995 297 Q CA 1.659 57.540 55.803 0.130 0.000 0.877 297 Q CB -1.226 27.537 28.738 0.042 0.000 0.920 297 Q HN 0.699 nan 8.270 nan 0.000 0.416 298 G N 0.024 108.873 108.800 0.081 0.000 2.450 298 G HA2 -0.150 3.810 3.960 0.000 0.000 0.220 298 G HA3 -0.150 3.810 3.960 0.000 0.000 0.220 298 G C 1.554 176.431 174.900 -0.039 0.000 1.130 298 G CA 1.012 46.118 45.100 0.009 0.000 0.760 298 G HN 0.292 nan 8.290 nan 0.000 0.557 299 V N 0.977 120.872 119.914 -0.032 0.000 2.535 299 V HA 0.084 4.204 4.120 0.000 0.000 0.246 299 V C 3.180 179.094 176.094 -0.300 0.000 1.045 299 V CA 1.396 63.553 62.300 -0.239 0.000 1.058 299 V CB -0.428 31.136 31.823 -0.432 0.000 0.689 299 V HN 0.419 nan 8.190 nan 0.000 0.461 300 A N 0.156 122.943 122.820 -0.054 0.000 2.024 300 A HA -0.198 4.122 4.320 0.000 0.000 0.220 300 A C 1.923 179.480 177.584 -0.045 0.000 1.164 300 A CA 1.413 53.464 52.037 0.023 0.000 0.643 300 A CB -0.419 18.700 19.000 0.197 0.000 0.806 300 A HN 0.571 nan 8.150 nan 0.000 0.451 301 K N -0.752 119.617 120.400 -0.052 0.000 2.627 301 K HA 0.398 4.718 4.320 0.000 0.000 0.212 301 K C 0.731 177.282 176.600 -0.082 0.000 1.041 301 K CA 0.369 56.624 56.287 -0.053 0.000 1.205 301 K CB 0.021 32.500 32.500 -0.035 0.000 0.936 301 K HN 0.449 nan 8.250 nan 0.000 0.489 302 A N -0.189 122.554 122.820 -0.128 0.000 1.998 302 A HA 0.029 4.349 4.320 0.000 0.000 0.180 302 A C 0.629 178.105 177.584 -0.180 0.000 1.858 302 A CA -0.060 51.894 52.037 -0.139 0.000 1.403 302 A CB 0.602 19.513 19.000 -0.148 0.000 1.550 302 A HN 0.182 nan 8.150 nan 0.000 0.385 303 T N -0.456 113.946 114.554 -0.253 0.000 2.929 303 T HA 0.464 4.814 4.350 0.000 0.000 0.284 303 T C 1.154 175.727 174.700 -0.212 0.000 1.014 303 T CA 0.761 62.682 62.100 -0.298 0.000 1.051 303 T CB 1.524 70.131 68.868 -0.434 0.000 1.028 303 T HN 0.488 nan 8.240 nan 0.000 0.485 304 T N 2.163 116.560 114.554 -0.261 0.000 3.056 304 T HA 0.241 4.591 4.350 0.000 0.000 0.241 304 T C 0.534 175.196 174.700 -0.063 0.000 1.006 304 T CA 0.012 62.021 62.100 -0.151 0.000 1.115 304 T CB 0.100 68.866 68.868 -0.170 0.000 0.939 304 T HN 0.520 nan 8.240 nan 0.000 0.462 305 Q N 1.664 121.415 119.800 -0.083 0.000 2.199 305 Q HA 0.453 4.793 4.340 0.000 0.000 0.232 305 Q C -2.539 173.573 176.000 0.187 0.000 0.969 305 Q CA -2.305 53.547 55.803 0.082 0.000 0.925 305 Q CB 0.473 29.323 28.738 0.186 0.000 1.198 305 Q HN 0.259 nan 8.270 nan 0.000 0.494 306 P HA -0.023 nan 4.420 nan 0.000 0.264 306 P C -0.909 176.534 177.300 0.238 0.000 1.183 306 P CA 0.612 63.815 63.100 0.172 0.000 0.763 306 P CB 0.177 31.926 31.700 0.082 0.000 0.807 307 F N 0.010 119.960 119.950 -0.000 0.000 3.169 307 F HA 0.761 5.288 4.527 0.000 0.000 0.325 307 F C -2.019 173.703 175.800 -0.129 0.000 1.175 307 F CA -1.002 56.966 58.000 -0.053 0.000 0.887 307 F CB 1.445 40.419 39.000 -0.042 0.000 1.457 307 F HN 0.238 nan 8.300 nan 0.000 0.496 308 D N 0.640 120.612 120.400 -0.712 0.000 2.787 308 D HA 0.637 5.277 4.640 0.000 0.000 0.215 308 D C -1.835 174.247 176.300 -0.363 0.000 1.246 308 D CA 0.121 53.574 54.000 -0.912 0.000 0.798 308 D CB 2.023 42.467 40.800 -0.593 0.000 1.649 308 D HN 1.176 nan 8.370 nan 0.000 0.507 309 A N 1.553 124.125 122.820 -0.413 0.000 2.572 309 A HA 0.911 5.232 4.320 0.000 0.000 0.295 309 A C -0.996 176.502 177.584 -0.143 0.000 1.072 309 A CA -0.435 51.533 52.037 -0.116 0.000 0.691 309 A CB 1.922 20.966 19.000 0.072 0.000 1.291 309 A HN 0.501 nan 8.150 nan 0.000 0.404 310 S N -1.068 114.636 115.700 0.005 0.000 2.636 310 S HA 0.741 5.211 4.470 0.000 0.000 0.268 310 S C -0.594 174.090 174.600 0.140 0.000 1.159 310 S CA -0.039 58.189 58.200 0.047 0.000 0.815 310 S CB 1.527 64.729 63.200 0.004 0.000 1.130 310 S HN 1.955 nan 8.310 nan 0.000 0.471 311 A N 1.240 124.129 122.820 0.114 0.000 2.309 311 A HA 0.669 4.989 4.320 0.000 0.000 0.290 311 A C -0.872 176.771 177.584 0.099 0.000 1.206 311 A CA -0.120 51.962 52.037 0.076 0.000 0.850 311 A CB -0.457 18.579 19.000 0.060 0.000 1.118 311 A HN 0.589 nan 8.150 nan 0.000 0.523 312 F N 3.179 123.035 119.950 -0.157 0.000 2.394 312 F HA 0.611 5.138 4.527 0.000 0.000 0.340 312 F C -0.086 175.593 175.800 -0.200 0.000 1.105 312 F CA -0.863 57.062 58.000 -0.125 0.000 1.124 312 F CB 1.188 40.132 39.000 -0.092 0.000 1.145 312 F HN 0.608 nan 8.300 nan 0.000 0.505 313 N N 4.458 122.739 118.700 -0.698 0.000 2.600 313 N HA 0.529 5.269 4.740 0.000 0.000 0.272 313 N C -2.296 172.868 175.510 -0.576 0.000 1.095 313 N CA -0.467 52.267 53.050 -0.528 0.000 0.993 313 N CB 1.582 40.056 38.487 -0.022 0.000 1.603 313 N HN 0.342 nan 8.380 nan 0.000 0.526 314 V N 1.719 121.246 119.914 -0.645 0.000 2.735 314 V HA 0.685 4.805 4.120 0.000 0.000 0.310 314 V C -0.794 174.984 176.094 -0.527 0.000 1.061 314 V CA -0.967 60.990 62.300 -0.572 0.000 0.913 314 V CB 2.099 33.515 31.823 -0.678 0.000 1.005 314 V HN 0.640 nan 8.190 nan 0.000 0.428 315 N N 2.315 120.722 118.700 -0.488 0.000 2.491 315 N HA 0.523 5.263 4.740 0.000 0.000 0.274 315 N C -1.475 173.871 175.510 -0.273 0.000 1.023 315 N CA -0.263 52.593 53.050 -0.324 0.000 0.902 315 N CB 1.749 40.144 38.487 -0.152 0.000 1.267 315 N HN 0.760 nan 8.380 nan 0.000 0.503 316 Y N 0.017 120.315 120.300 -0.003 0.000 2.457 316 Y HA 0.114 4.664 4.550 0.000 0.000 0.333 316 Y C 2.019 177.933 175.900 0.023 0.000 1.119 316 Y CA -0.891 57.220 58.100 0.017 0.000 1.143 316 Y CB 1.570 40.037 38.460 0.011 0.000 1.230 316 Y HN 0.523 nan 8.280 nan 0.000 0.469 317 S N 0.261 116.092 115.700 0.219 0.000 2.381 317 S HA -0.298 4.172 4.470 0.000 0.000 0.230 317 S C 0.868 175.530 174.600 0.103 0.000 1.052 317 S CA 2.226 60.503 58.200 0.128 0.000 1.068 317 S CB -0.378 62.888 63.200 0.109 0.000 0.918 317 S HN 0.876 nan 8.310 nan 0.000 0.448 318 D N -0.139 120.329 120.400 0.113 0.000 2.593 318 D HA 0.545 5.185 4.640 0.000 0.000 0.241 318 D C 0.150 176.525 176.300 0.124 0.000 1.257 318 D CA 0.012 54.068 54.000 0.093 0.000 0.828 318 D CB 0.394 41.233 40.800 0.066 0.000 1.049 318 D HN 0.350 nan 8.370 nan 0.000 0.490 319 S N -2.142 113.653 115.700 0.158 0.000 2.621 319 S HA 0.662 5.132 4.470 0.000 0.000 0.271 319 S C -1.321 173.373 174.600 0.155 0.000 1.131 319 S CA -0.240 58.065 58.200 0.176 0.000 0.962 319 S CB 0.765 64.134 63.200 0.281 0.000 1.199 319 S HN 0.793 nan 8.310 nan 0.000 0.474 320 G N 0.000 108.878 108.800 0.129 0.000 2.356 320 G HA2 0.538 4.498 3.960 0.000 0.000 0.294 320 G HA3 0.538 4.498 3.960 0.000 0.000 0.294 320 G C -2.461 172.409 174.900 -0.052 0.000 1.423 320 G CA -0.496 44.569 45.100 -0.058 0.000 0.806 320 G HN 0.793 nan 8.290 nan 0.000 0.527 321 L N -0.592 120.521 121.223 -0.184 0.000 2.376 321 L HA 0.899 5.239 4.340 0.000 0.000 0.258 321 L C -1.406 175.370 176.870 -0.156 0.000 1.013 321 L CA -0.965 53.813 54.840 -0.103 0.000 0.822 321 L CB 2.737 44.796 42.059 -0.001 0.000 1.388 321 L HN 0.670 nan 8.230 nan 0.000 0.413 322 F N 0.311 120.168 119.950 -0.155 0.000 2.672 322 F HA 0.735 5.262 4.527 0.000 0.000 0.311 322 F C -0.293 175.678 175.800 0.284 0.000 1.113 322 F CA 0.229 58.201 58.000 -0.046 0.000 0.996 322 F CB 2.002 40.943 39.000 -0.098 0.000 1.286 322 F HN 0.537 nan 8.300 nan 0.000 0.441 323 G N 2.909 111.436 108.800 -0.455 0.000 2.360 323 G HA2 0.402 4.362 3.960 0.000 0.000 0.276 323 G HA3 0.402 4.362 3.960 0.000 0.000 0.276 323 G C -2.041 172.795 174.900 -0.107 0.000 1.256 323 G CA -0.140 44.968 45.100 0.012 0.000 0.890 323 G HN 1.066 nan 8.290 nan 0.000 0.486 324 F N -0.965 119.025 119.950 0.068 0.000 2.598 324 F HA 0.887 5.414 4.527 0.000 0.000 0.327 324 F C -0.926 174.954 175.800 0.133 0.000 1.057 324 F CA -1.932 56.103 58.000 0.058 0.000 0.957 324 F CB 1.920 40.929 39.000 0.016 0.000 1.278 324 F HN 0.641 nan 8.300 nan 0.000 0.484 325 Y N 1.535 121.970 120.300 0.225 0.000 2.373 325 Y HA 0.519 5.069 4.550 0.000 0.000 0.336 325 Y C -0.643 175.343 175.900 0.143 0.000 0.979 325 Y CA -0.814 57.326 58.100 0.067 0.000 1.080 325 Y CB 1.871 40.276 38.460 -0.092 0.000 1.190 325 Y HN 1.076 nan 8.280 nan 0.000 0.446 326 T N 3.705 118.601 114.554 0.570 0.000 2.938 326 T HA 0.799 5.149 4.350 0.000 0.000 0.285 326 T C -0.898 173.850 174.700 0.080 0.000 1.028 326 T CA -0.706 61.542 62.100 0.246 0.000 1.005 326 T CB 2.163 71.181 68.868 0.250 0.000 1.157 326 T HN 0.547 nan 8.240 nan 0.000 0.550 327 I N 1.213 121.751 120.570 -0.053 0.000 2.715 327 I HA 0.467 4.637 4.170 0.000 0.000 0.288 327 I C -0.831 175.238 176.117 -0.079 0.000 1.371 327 I CA -0.661 60.484 61.300 -0.259 0.000 1.056 327 I CB 2.180 39.892 38.000 -0.479 0.000 1.339 327 I HN 1.068 nan 8.210 nan 0.000 0.425 328 S N 3.392 119.067 115.700 -0.042 0.000 2.661 328 S HA 0.472 4.942 4.470 0.000 0.000 0.268 328 S C -1.235 173.402 174.600 0.062 0.000 1.162 328 S CA -1.255 56.990 58.200 0.076 0.000 0.817 328 S CB 1.601 64.886 63.200 0.142 0.000 1.141 328 S HN 0.568 nan 8.310 nan 0.000 0.477 329 Q N -0.010 119.851 119.800 0.102 0.000 2.454 329 Q HA 0.469 4.809 4.340 0.000 0.000 0.247 329 Q C 1.348 177.344 176.000 -0.007 0.000 1.028 329 Q CA 0.092 55.922 55.803 0.045 0.000 0.910 329 Q CB 0.576 29.342 28.738 0.047 0.000 1.276 329 Q HN 0.871 nan 8.270 nan 0.000 0.489 330 A N 1.483 124.286 122.820 -0.027 0.000 2.015 330 A HA -0.120 4.200 4.320 0.000 0.000 0.219 330 A C 1.972 179.508 177.584 -0.080 0.000 1.163 330 A CA 1.708 53.729 52.037 -0.027 0.000 0.646 330 A CB -0.557 18.441 19.000 -0.003 0.000 0.806 330 A HN 0.819 nan 8.150 nan 0.000 0.448 331 A N -1.160 121.534 122.820 -0.210 0.000 1.929 331 A HA -0.083 4.237 4.320 0.000 0.000 0.216 331 A C 1.878 179.319 177.584 -0.238 0.000 1.176 331 A CA 1.364 53.234 52.037 -0.279 0.000 0.628 331 A CB -0.610 18.125 19.000 -0.442 0.000 0.816 331 A HN 0.625 nan 8.150 nan 0.000 0.444 332 H N -0.822 118.258 119.070 0.016 0.000 2.592 332 H HA 0.354 4.910 4.556 0.000 0.000 0.265 332 H C 2.311 177.637 175.328 -0.003 0.000 0.955 332 H CA 0.476 56.523 56.048 -0.002 0.000 1.175 332 H CB -0.584 29.171 29.762 -0.012 0.000 1.433 332 H HN 0.490 nan 8.280 nan 0.000 0.537 333 A N 1.496 124.360 122.820 0.072 0.000 1.929 333 A HA -0.266 4.054 4.320 0.000 0.000 0.221 333 A C 2.685 180.305 177.584 0.060 0.000 1.211 333 A CA 2.169 54.243 52.037 0.061 0.000 0.657 333 A CB -1.344 17.681 19.000 0.041 0.000 0.827 333 A HN 0.484 nan 8.150 nan 0.000 0.462 334 G N 0.131 108.966 108.800 0.058 0.000 2.736 334 G HA2 -0.289 3.671 3.960 0.000 0.000 0.214 334 G HA3 -0.289 3.671 3.960 0.000 0.000 0.214 334 G C 1.319 176.244 174.900 0.041 0.000 1.327 334 G CA 1.398 46.533 45.100 0.058 0.000 0.818 334 G HN 0.814 nan 8.290 nan 0.000 0.611 335 E N 0.175 120.394 120.200 0.031 0.000 2.169 335 E HA -0.204 4.146 4.350 0.000 0.000 0.202 335 E C 2.407 178.972 176.600 -0.059 0.000 1.016 335 E CA 1.695 58.089 56.400 -0.009 0.000 0.817 335 E CB -0.671 29.021 29.700 -0.013 0.000 0.736 335 E HN 0.280 nan 8.360 nan 0.000 0.462 336 V N 1.394 121.272 119.914 -0.061 0.000 2.490 336 V HA -0.225 3.895 4.120 0.000 0.000 0.250 336 V C 2.334 178.366 176.094 -0.103 0.000 1.061 336 V CA 1.689 63.908 62.300 -0.136 0.000 1.064 336 V CB -0.431 31.336 31.823 -0.094 0.000 0.670 336 V HN 0.298 nan 8.190 nan 0.000 0.461 337 I N -0.886 119.676 120.570 -0.013 0.000 2.277 337 I HA -0.119 4.051 4.170 0.000 0.000 0.243 337 I C 2.718 178.822 176.117 -0.023 0.000 1.094 337 I CA 1.105 62.429 61.300 0.040 0.000 1.393 337 I CB -0.458 37.635 38.000 0.155 0.000 1.078 337 I HN 0.116 nan 8.210 nan 0.000 0.417 338 R N 1.045 121.545 120.500 0.001 0.000 2.091 338 R HA -0.175 4.165 4.340 0.000 0.000 0.238 338 R C 2.445 178.705 176.300 -0.066 0.000 1.136 338 R CA 1.699 57.798 56.100 -0.001 0.000 0.959 338 R CB -0.523 29.783 30.300 0.010 0.000 0.856 338 R HN 0.383 nan 8.270 nan 0.000 0.437 339 A N 1.066 123.820 122.820 -0.109 0.000 1.933 339 A HA -0.104 4.216 4.320 0.000 0.000 0.218 339 A C 2.342 179.798 177.584 -0.214 0.000 1.175 339 A CA 1.597 53.549 52.037 -0.142 0.000 0.628 339 A CB -0.532 18.368 19.000 -0.167 0.000 0.814 339 A HN 0.417 nan 8.150 nan 0.000 0.444 340 A N -1.015 121.607 122.820 -0.331 0.000 1.978 340 A HA -0.121 4.199 4.320 0.000 0.000 0.220 340 A C 2.205 179.421 177.584 -0.613 0.000 1.170 340 A CA 1.874 53.522 52.037 -0.649 0.000 0.636 340 A CB -0.412 17.868 19.000 -1.200 0.000 0.810 340 A HN 0.468 nan 8.150 nan 0.000 0.448 341 M N -0.222 119.195 119.600 -0.304 0.000 2.115 341 M HA -0.058 4.422 4.480 0.000 0.000 0.261 341 M C 1.646 177.910 176.300 -0.059 0.000 1.079 341 M CA 1.076 56.336 55.300 -0.067 0.000 1.143 341 M CB -1.355 31.306 32.600 0.100 0.000 1.332 341 M HN 0.422 nan 8.290 nan 0.000 0.421 342 N N 0.635 119.304 118.700 -0.051 0.000 2.258 342 N HA -0.235 4.506 4.740 0.000 0.000 0.187 342 N C 1.621 177.099 175.510 -0.053 0.000 1.012 342 N CA 1.226 54.255 53.050 -0.035 0.000 0.870 342 N CB -0.449 38.017 38.487 -0.035 0.000 0.977 342 N HN 0.389 nan 8.380 nan 0.000 0.434 343 Q N 0.286 120.030 119.800 -0.093 0.000 2.389 343 Q HA 0.108 4.448 4.340 0.000 0.000 0.204 343 Q C 1.569 177.518 176.000 -0.084 0.000 0.944 343 Q CA 0.393 56.144 55.803 -0.087 0.000 0.908 343 Q CB 0.002 28.673 28.738 -0.111 0.000 1.002 343 Q HN 0.228 nan 8.270 nan 0.000 0.493 344 L N -0.653 120.505 121.223 -0.109 0.000 2.416 344 L HA 0.178 4.518 4.340 0.000 0.000 0.216 344 L C 1.435 178.267 176.870 -0.064 0.000 1.098 344 L CA 1.273 56.038 54.840 -0.124 0.000 0.840 344 L CB 0.002 41.913 42.059 -0.247 0.000 0.981 344 L HN -0.009 nan 8.230 nan 0.000 0.462 345 K N -0.571 119.814 120.400 -0.024 0.000 2.044 345 K HA 0.113 4.433 4.320 0.000 0.000 0.204 345 K C 1.881 178.481 176.600 0.001 0.000 1.045 345 K CA 1.009 57.303 56.287 0.012 0.000 0.951 345 K CB -0.267 32.251 32.500 0.028 0.000 0.738 345 K HN 0.286 nan 8.250 nan 0.000 0.443 346 A N 1.109 123.923 122.820 -0.009 0.000 2.234 346 A HA -0.065 4.255 4.320 0.000 0.000 0.216 346 A C 1.966 179.543 177.584 -0.011 0.000 1.167 346 A CA 1.691 53.722 52.037 -0.010 0.000 0.698 346 A CB -0.437 18.554 19.000 -0.015 0.000 0.779 346 A HN 0.361 nan 8.150 nan 0.000 0.475 347 A N -1.282 121.529 122.820 -0.015 0.000 2.085 347 A HA 0.565 4.885 4.320 0.000 0.000 0.208 347 A C 2.093 179.669 177.584 -0.014 0.000 1.191 347 A CA 0.952 52.980 52.037 -0.014 0.000 0.799 347 A CB -0.383 18.607 19.000 -0.017 0.000 0.877 347 A HN 0.889 nan 8.150 nan 0.000 0.473 348 A N -0.670 122.145 122.820 -0.007 0.000 2.208 348 A HA 0.132 4.452 4.320 0.000 0.000 0.209 348 A C 1.034 178.617 177.584 -0.001 0.000 1.161 348 A CA 0.365 52.402 52.037 -0.000 0.000 0.782 348 A CB -0.165 18.853 19.000 0.030 0.000 0.816 348 A HN 0.518 nan 8.150 nan 0.000 0.477 349 Q N -0.606 119.193 119.800 -0.001 0.000 2.815 349 Q HA 0.400 4.740 4.340 0.000 0.000 0.329 349 Q C 0.543 176.540 176.000 -0.006 0.000 1.037 349 Q CA -0.072 55.730 55.803 -0.002 0.000 1.002 349 Q CB 0.500 29.240 28.738 0.003 0.000 1.274 349 Q HN 0.618 nan 8.270 nan 0.000 0.452 350 G N 0.750 109.543 108.800 -0.011 0.000 2.233 350 G HA2 -0.301 3.659 3.960 0.000 0.000 0.270 350 G HA3 -0.301 3.659 3.960 0.000 0.000 0.270 350 G C 0.458 175.352 174.900 -0.010 0.000 1.011 350 G CA 0.314 45.407 45.100 -0.011 0.000 0.762 350 G HN 0.636 nan 8.290 nan 0.000 0.511 351 G N -0.947 107.847 108.800 -0.009 0.000 4.125 351 G HA2 0.513 4.473 3.960 0.000 0.000 0.301 351 G HA3 0.513 4.473 3.960 0.000 0.000 0.301 351 G C -0.216 174.680 174.900 -0.006 0.000 1.273 351 G CA 0.218 45.313 45.100 -0.007 0.000 1.095 351 G HN 0.862 nan 8.290 nan 0.000 0.582 352 V N 1.127 121.036 119.914 -0.008 0.000 2.380 352 V HA 0.262 4.382 4.120 0.000 0.000 0.286 352 V C 0.296 176.386 176.094 -0.006 0.000 1.015 352 V CA -0.671 61.626 62.300 -0.006 0.000 0.834 352 V CB 1.233 33.049 31.823 -0.012 0.000 1.009 352 V HN 0.240 nan 8.190 nan 0.000 0.428 353 T N 3.217 117.769 114.554 -0.003 0.000 2.928 353 T HA 0.001 4.351 4.350 0.000 0.000 0.305 353 T C 1.249 175.946 174.700 -0.004 0.000 1.035 353 T CA 0.235 62.333 62.100 -0.004 0.000 1.145 353 T CB 0.824 69.691 68.868 -0.002 0.000 0.963 353 T HN 0.850 nan 8.240 nan 0.000 0.545 354 E N 1.930 122.126 120.200 -0.006 0.000 2.396 354 E HA -0.154 4.197 4.350 0.000 0.000 0.200 354 E C 1.803 178.400 176.600 -0.005 0.000 1.023 354 E CA 1.212 57.607 56.400 -0.007 0.000 0.857 354 E CB 0.077 29.772 29.700 -0.008 0.000 0.775 354 E HN 0.795 nan 8.360 nan 0.000 0.525 355 E N -0.703 119.495 120.200 -0.003 0.000 2.216 355 E HA -0.089 4.261 4.350 0.000 0.000 0.192 355 E C 1.064 177.666 176.600 0.002 0.000 0.973 355 E CA 0.559 56.958 56.400 -0.001 0.000 0.851 355 E CB 0.168 29.867 29.700 -0.002 0.000 0.804 355 E HN 0.266 nan 8.360 nan 0.000 0.477 356 D N 0.466 120.869 120.400 0.005 0.000 2.149 356 D HA -0.155 4.485 4.640 0.000 0.000 0.198 356 D C 1.974 178.285 176.300 0.017 0.000 0.990 356 D CA 0.996 55.004 54.000 0.013 0.000 0.839 356 D CB 0.036 40.845 40.800 0.016 0.000 0.948 356 D HN 0.127 nan 8.370 nan 0.000 0.460 357 V N 1.194 121.115 119.914 0.011 0.000 2.515 357 V HA -0.186 3.934 4.120 0.000 0.000 0.250 357 V C 2.456 178.555 176.094 0.009 0.000 1.058 357 V CA 1.707 64.014 62.300 0.011 0.000 1.064 357 V CB -0.714 31.108 31.823 -0.001 0.000 0.675 357 V HN 0.209 nan 8.190 nan 0.000 0.461 358 T N -0.575 113.981 114.554 0.003 0.000 2.904 358 T HA -0.119 4.231 4.350 0.000 0.000 0.267 358 T C 1.889 176.588 174.700 -0.002 0.000 1.059 358 T CA 1.101 63.200 62.100 -0.001 0.000 1.137 358 T CB -0.078 68.788 68.868 -0.003 0.000 0.879 358 T HN 0.497 nan 8.240 nan 0.000 0.467 359 K N 1.380 121.781 120.400 0.001 0.000 2.005 359 K HA 0.176 4.496 4.320 0.000 0.000 0.206 359 K C 2.758 179.351 176.600 -0.013 0.000 1.044 359 K CA 0.993 57.277 56.287 -0.005 0.000 0.942 359 K CB -0.338 32.162 32.500 0.000 0.000 0.727 359 K HN 0.223 nan 8.250 nan 0.000 0.439 360 A N 2.168 124.996 122.820 0.013 0.000 2.032 360 A HA -0.238 4.082 4.320 0.000 0.000 0.221 360 A C 1.845 179.426 177.584 -0.006 0.000 1.165 360 A CA 1.649 53.703 52.037 0.029 0.000 0.645 360 A CB -0.404 18.671 19.000 0.124 0.000 0.807 360 A HN 0.239 nan 8.150 nan 0.000 0.453 361 K N -0.472 119.930 120.400 0.004 0.000 2.148 361 K HA -0.097 4.223 4.320 0.000 0.000 0.204 361 K C 1.510 178.094 176.600 -0.027 0.000 1.050 361 K CA 1.234 57.522 56.287 0.001 0.000 0.942 361 K CB -0.164 32.336 32.500 0.001 0.000 0.724 361 K HN 0.510 nan 8.250 nan 0.000 0.446 362 N N 1.221 119.897 118.700 -0.040 0.000 2.148 362 N HA -0.121 4.619 4.740 0.000 0.000 0.186 362 N C 1.793 177.257 175.510 -0.078 0.000 1.031 362 N CA 1.022 54.048 53.050 -0.040 0.000 0.848 362 N CB -0.305 38.164 38.487 -0.030 0.000 1.005 362 N HN 0.232 nan 8.380 nan 0.000 0.427 363 Q N 0.309 120.024 119.800 -0.140 0.000 2.133 363 Q HA -0.164 4.176 4.340 0.000 0.000 0.208 363 Q C 1.922 177.715 176.000 -0.345 0.000 0.991 363 Q CA 1.170 56.826 55.803 -0.245 0.000 0.867 363 Q CB -0.149 28.381 28.738 -0.347 0.000 0.911 363 Q HN 0.188 nan 8.270 nan 0.000 0.417 364 L N 0.898 121.903 121.223 -0.363 0.000 2.095 364 L HA -0.107 4.233 4.340 0.000 0.000 0.204 364 L C 1.757 178.650 176.870 0.037 0.000 1.080 364 L CA 1.771 56.544 54.840 -0.113 0.000 0.759 364 L CB -0.280 41.851 42.059 0.120 0.000 0.914 364 L HN -0.018 nan 8.230 nan 0.000 0.439 365 K N -0.324 120.081 120.400 0.008 0.000 2.063 365 K HA -0.139 4.181 4.320 0.000 0.000 0.208 365 K C 2.016 178.684 176.600 0.113 0.000 1.048 365 K CA 1.399 57.714 56.287 0.047 0.000 0.928 365 K CB -0.427 32.084 32.500 0.018 0.000 0.713 365 K HN 0.460 nan 8.250 nan 0.000 0.442 366 A N 1.194 124.043 122.820 0.049 0.000 1.827 366 A HA -0.207 4.113 4.320 0.000 0.000 0.215 366 A C 2.268 179.896 177.584 0.074 0.000 1.212 366 A CA 2.301 54.366 52.037 0.047 0.000 0.624 366 A CB -1.425 17.575 19.000 -0.000 0.000 0.853 366 A HN 0.263 nan 8.150 nan 0.000 0.450 367 T N -1.228 113.356 114.554 0.050 0.000 2.616 367 T HA -0.342 4.008 4.350 0.000 0.000 0.261 367 T C 1.665 176.432 174.700 0.110 0.000 1.105 367 T CA 2.633 64.781 62.100 0.079 0.000 1.159 367 T CB -0.760 68.178 68.868 0.116 0.000 0.856 367 T HN 0.576 nan 8.240 nan 0.000 0.449 368 Y N 1.470 121.795 120.300 0.043 0.000 2.030 368 Y HA -0.207 4.343 4.550 0.000 0.000 0.274 368 Y C 2.229 178.148 175.900 0.031 0.000 1.153 368 Y CA 1.588 59.713 58.100 0.042 0.000 1.115 368 Y CB -0.771 37.714 38.460 0.041 0.000 0.969 368 Y HN 0.195 nan 8.280 nan 0.000 0.488 369 L N -0.152 121.108 121.223 0.061 0.000 2.129 369 L HA -0.313 4.027 4.340 0.000 0.000 0.212 369 L C 2.464 179.275 176.870 -0.099 0.000 1.087 369 L CA 1.852 56.663 54.840 -0.047 0.000 0.757 369 L CB -0.430 41.694 42.059 0.108 0.000 0.896 369 L HN 0.458 nan 8.230 nan 0.000 0.434 370 M N -2.094 117.472 119.600 -0.057 0.000 2.506 370 M HA -0.067 4.413 4.480 0.000 0.000 0.260 370 M C 2.044 178.301 176.300 -0.072 0.000 1.104 370 M CA 0.724 55.997 55.300 -0.044 0.000 1.112 370 M CB 0.040 32.633 32.600 -0.011 0.000 1.401 370 M HN 0.046 nan 8.290 nan 0.000 0.473 371 S N 0.126 115.755 115.700 -0.119 0.000 2.561 371 S HA 0.006 4.476 4.470 0.000 0.000 0.225 371 S C 1.527 176.039 174.600 -0.147 0.000 0.977 371 S CA 0.541 58.669 58.200 -0.118 0.000 0.926 371 S CB -0.020 63.107 63.200 -0.122 0.000 0.769 371 S HN 0.269 nan 8.310 nan 0.000 0.533 372 V N 1.083 120.886 119.914 -0.185 0.000 3.596 372 V HA 0.144 4.264 4.120 0.000 0.000 0.289 372 V C 1.642 177.692 176.094 -0.074 0.000 1.336 372 V CA 0.243 62.456 62.300 -0.146 0.000 1.137 372 V CB -0.440 31.269 31.823 -0.190 0.000 0.966 372 V HN 0.382 nan 8.190 nan 0.000 0.428 373 E N 1.206 121.370 120.200 -0.060 0.000 2.021 373 E HA -0.066 4.284 4.350 0.000 0.000 0.189 373 E C 1.257 177.845 176.600 -0.020 0.000 0.980 373 E CA 1.307 57.688 56.400 -0.031 0.000 0.803 373 E CB -0.155 29.531 29.700 -0.024 0.000 0.766 373 E HN 0.663 nan 8.360 nan 0.000 0.449 374 T N -0.711 113.829 114.554 -0.024 0.000 2.817 374 T HA 0.313 4.663 4.350 0.000 0.000 0.295 374 T C 1.120 175.810 174.700 -0.016 0.000 0.958 374 T CA 0.040 62.130 62.100 -0.016 0.000 1.157 374 T CB 1.527 70.384 68.868 -0.020 0.000 0.898 374 T HN 0.165 nan 8.240 nan 0.000 0.536 375 A N 2.703 125.520 122.820 -0.005 0.000 2.009 375 A HA -0.274 4.046 4.320 0.000 0.000 0.222 375 A C 2.374 179.958 177.584 -0.001 0.000 1.175 375 A CA 2.264 54.303 52.037 0.003 0.000 0.651 375 A CB -0.991 18.015 19.000 0.011 0.000 0.815 375 A HN 0.983 nan 8.150 nan 0.000 0.459 376 Q N -1.047 118.742 119.800 -0.018 0.000 2.046 376 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 376 Q C 2.161 178.135 176.000 -0.045 0.000 0.975 376 Q CA 1.564 57.338 55.803 -0.047 0.000 0.836 376 Q CB -0.580 28.105 28.738 -0.088 0.000 0.896 376 Q HN 0.562 nan 8.270 nan 0.000 0.428 377 G N 1.400 110.174 108.800 -0.044 0.000 2.442 377 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 377 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 377 G C 1.340 176.222 174.900 -0.030 0.000 1.141 377 G CA 1.030 46.104 45.100 -0.043 0.000 0.763 377 G HN 0.395 nan 8.290 nan 0.000 0.554 378 L N -0.024 121.188 121.223 -0.019 0.000 2.023 378 L HA 0.207 4.547 4.340 0.000 0.000 0.205 378 L C 2.452 179.342 176.870 0.033 0.000 1.073 378 L CA 1.394 56.231 54.840 -0.005 0.000 0.745 378 L CB -0.657 41.400 42.059 -0.002 0.000 0.900 378 L HN 0.140 nan 8.230 nan 0.000 0.435 379 L N 0.219 121.476 121.223 0.057 0.000 2.349 379 L HA -0.217 4.123 4.340 0.000 0.000 0.220 379 L C 2.025 179.024 176.870 0.215 0.000 1.130 379 L CA 1.939 56.858 54.840 0.132 0.000 0.791 379 L CB -0.917 41.240 42.059 0.162 0.000 0.918 379 L HN 0.591 nan 8.230 nan 0.000 0.444 380 N N -1.300 117.486 118.700 0.144 0.000 2.305 380 N HA -0.170 4.570 4.740 0.000 0.000 0.179 380 N C 1.831 177.400 175.510 0.098 0.000 1.019 380 N CA 0.789 53.950 53.050 0.187 0.000 0.869 380 N CB 0.017 38.557 38.487 0.089 0.000 1.000 380 N HN 0.257 nan 8.380 nan 0.000 0.431 381 E N 0.788 121.022 120.200 0.056 0.000 2.031 381 E HA -0.066 4.284 4.350 0.000 0.000 0.193 381 E C 1.819 178.452 176.600 0.055 0.000 0.994 381 E CA 1.216 57.652 56.400 0.060 0.000 0.800 381 E CB -0.352 29.380 29.700 0.055 0.000 0.752 381 E HN 0.433 nan 8.360 nan 0.000 0.447 382 I N 0.091 120.695 120.570 0.057 0.000 2.151 382 I HA -0.293 3.877 4.170 0.000 0.000 0.243 382 I C 2.313 178.350 176.117 -0.133 0.000 1.080 382 I CA 1.441 62.766 61.300 0.041 0.000 1.339 382 I CB -0.795 37.192 38.000 -0.021 0.000 1.039 382 I HN 0.269 nan 8.210 nan 0.000 0.409 383 G N -0.007 108.570 108.800 -0.371 0.000 2.552 383 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 383 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 383 G C 1.685 176.278 174.900 -0.513 0.000 1.240 383 G CA 1.028 45.540 45.100 -0.980 0.000 0.796 383 G HN 0.359 nan 8.290 nan 0.000 0.568 384 S N 0.355 115.925 115.700 -0.218 0.000 2.393 384 S HA -0.271 4.199 4.470 0.000 0.000 0.235 384 S C 2.130 176.702 174.600 -0.047 0.000 1.061 384 S CA 2.044 60.220 58.200 -0.040 0.000 1.129 384 S CB -0.437 62.788 63.200 0.042 0.000 1.011 384 S HN 0.634 nan 8.310 nan 0.000 0.436 385 E N 0.780 120.956 120.200 -0.040 0.000 2.017 385 E HA -0.111 4.239 4.350 0.000 0.000 0.193 385 E C 2.094 178.675 176.600 -0.030 0.000 0.997 385 E CA 1.024 57.411 56.400 -0.021 0.000 0.804 385 E CB -0.330 29.364 29.700 -0.009 0.000 0.757 385 E HN 0.483 nan 8.360 nan 0.000 0.448 386 A N 0.081 122.867 122.820 -0.057 0.000 2.234 386 A HA -0.137 4.183 4.320 0.000 0.000 0.216 386 A C 1.879 179.416 177.584 -0.078 0.000 1.167 386 A CA 1.060 53.058 52.037 -0.065 0.000 0.698 386 A CB -0.295 18.640 19.000 -0.109 0.000 0.779 386 A HN 0.364 nan 8.150 nan 0.000 0.475 387 L N -2.315 118.859 121.223 -0.082 0.000 2.577 387 L HA 0.368 4.708 4.340 0.000 0.000 0.225 387 L C 1.652 178.522 176.870 0.000 0.000 1.053 387 L CA 0.888 55.704 54.840 -0.040 0.000 0.866 387 L CB 0.019 42.059 42.059 -0.032 0.000 1.132 387 L HN 0.245 nan 8.230 nan 0.000 0.486 388 L N -0.692 120.534 121.223 0.005 0.000 2.558 388 L HA 0.131 4.472 4.340 0.000 0.000 0.225 388 L C 1.253 178.134 176.870 0.018 0.000 1.128 388 L CA 0.986 55.840 54.840 0.023 0.000 0.868 388 L CB -0.161 41.918 42.059 0.033 0.000 1.006 388 L HN 0.528 nan 8.230 nan 0.000 0.454 389 S N -3.677 112.028 115.700 0.009 0.000 2.475 389 S HA 0.157 4.627 4.470 0.000 0.000 0.270 389 S C 1.201 175.807 174.600 0.010 0.000 1.026 389 S CA 0.297 58.503 58.200 0.010 0.000 1.437 389 S CB 0.570 63.774 63.200 0.007 0.000 1.215 389 S HN 0.251 nan 8.310 nan 0.000 0.648 390 G N 1.915 110.719 108.800 0.007 0.000 2.198 390 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 390 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 390 G C 0.163 175.077 174.900 0.024 0.000 1.025 390 G CA 0.995 46.102 45.100 0.012 0.000 0.769 390 G HN 1.599 nan 8.290 nan 0.000 0.507 391 T N -3.499 111.073 114.554 0.029 0.000 2.888 391 T HA 0.722 5.072 4.350 0.000 0.000 0.288 391 T C -0.899 173.854 174.700 0.090 0.000 1.063 391 T CA -0.495 61.632 62.100 0.045 0.000 1.010 391 T CB 2.758 71.638 68.868 0.019 0.000 1.214 391 T HN 0.692 nan 8.240 nan 0.000 0.533 392 H N 0.418 119.486 119.070 -0.005 0.000 3.240 392 H HA 0.308 4.864 4.556 0.000 0.000 0.326 392 H C -1.139 174.194 175.328 0.009 0.000 1.015 392 H CA -0.331 55.719 56.048 0.002 0.000 1.504 392 H CB 1.346 31.109 29.762 0.001 0.000 1.754 392 H HN 0.758 nan 8.280 nan 0.000 0.505 393 T N 4.015 118.377 114.554 -0.320 0.000 2.738 393 T HA 0.301 4.651 4.350 0.000 0.000 0.293 393 T C 0.771 175.355 174.700 -0.193 0.000 0.913 393 T CA 0.001 61.988 62.100 -0.189 0.000 1.103 393 T CB 0.222 68.996 68.868 -0.156 0.000 0.880 393 T HN 0.660 nan 8.240 nan 0.000 0.526 394 A N 6.965 129.777 122.820 -0.012 0.000 2.577 394 A HA 0.165 4.485 4.320 0.000 0.000 0.233 394 A C -0.332 177.269 177.584 0.028 0.000 1.076 394 A CA -0.867 51.210 52.037 0.067 0.000 0.767 394 A CB -0.055 18.984 19.000 0.066 0.000 1.017 394 A HN 0.572 nan 8.150 nan 0.000 0.511 395 P HA -0.134 nan 4.420 nan 0.000 0.222 395 P C 1.184 178.498 177.300 0.024 0.000 1.147 395 P CA 1.751 64.909 63.100 0.098 0.000 0.790 395 P CB -0.043 31.766 31.700 0.182 0.000 0.780 396 S N -1.319 114.393 115.700 0.020 0.000 2.478 396 S HA 0.006 4.476 4.470 0.000 0.000 0.222 396 S C 1.903 176.488 174.600 -0.024 0.000 1.008 396 S CA 0.385 58.586 58.200 0.001 0.000 0.928 396 S CB -1.255 61.953 63.200 0.012 0.000 0.781 396 S HN -0.028 nan 8.310 nan 0.000 0.518 397 V N 1.317 121.211 119.914 -0.032 0.000 2.446 397 V HA -0.002 4.118 4.120 0.000 0.000 0.244 397 V C 2.522 178.568 176.094 -0.080 0.000 1.039 397 V CA 1.201 63.473 62.300 -0.046 0.000 1.045 397 V CB -0.612 31.186 31.823 -0.041 0.000 0.681 397 V HN 0.472 nan 8.190 nan 0.000 0.459 398 V N 0.829 120.670 119.914 -0.122 0.000 2.343 398 V HA -0.208 3.912 4.120 0.000 0.000 0.247 398 V C 2.582 178.562 176.094 -0.189 0.000 1.051 398 V CA 2.325 64.507 62.300 -0.197 0.000 1.036 398 V CB -0.450 31.158 31.823 -0.358 0.000 0.654 398 V HN 0.487 nan 8.190 nan 0.000 0.451 399 A N -0.990 121.734 122.820 -0.161 0.000 2.070 399 A HA -0.255 4.065 4.320 0.000 0.000 0.220 399 A C 2.195 179.736 177.584 -0.071 0.000 1.159 399 A CA 1.908 53.878 52.037 -0.112 0.000 0.656 399 A CB -0.523 18.438 19.000 -0.065 0.000 0.800 399 A HN 0.759 nan 8.150 nan 0.000 0.453 400 Q N -0.386 119.376 119.800 -0.064 0.000 2.096 400 Q HA -0.101 4.239 4.340 0.000 0.000 0.197 400 Q C 1.264 177.236 176.000 -0.046 0.000 0.964 400 Q CA 1.034 56.810 55.803 -0.044 0.000 0.838 400 Q CB -0.038 28.679 28.738 -0.036 0.000 0.906 400 Q HN 0.379 nan 8.270 nan 0.000 0.444 401 K N 0.406 120.772 120.400 -0.058 0.000 2.504 401 K HA 0.011 4.331 4.320 0.000 0.000 0.195 401 K C 1.719 178.290 176.600 -0.048 0.000 1.036 401 K CA 0.467 56.724 56.287 -0.051 0.000 0.984 401 K CB 0.217 32.682 32.500 -0.058 0.000 0.788 401 K HN 0.400 nan 8.250 nan 0.000 0.488 402 I N 1.169 121.706 120.570 -0.055 0.000 2.364 402 I HA -0.202 3.968 4.170 0.000 0.000 0.241 402 I C 1.230 177.332 176.117 -0.025 0.000 1.082 402 I CA 1.017 62.292 61.300 -0.041 0.000 1.401 402 I CB -0.248 37.721 38.000 -0.052 0.000 1.126 402 I HN 0.052 nan 8.210 nan 0.000 0.429 403 D N 0.413 120.797 120.400 -0.027 0.000 2.350 403 D HA -0.148 4.492 4.640 0.000 0.000 0.216 403 D C 1.754 178.042 176.300 -0.020 0.000 0.968 403 D CA 0.849 54.838 54.000 -0.019 0.000 0.894 403 D CB -0.530 40.259 40.800 -0.018 0.000 0.909 403 D HN 0.267 nan 8.370 nan 0.000 0.520 404 S N -0.124 115.562 115.700 -0.023 0.000 2.803 404 S HA 0.087 4.557 4.470 0.000 0.000 0.226 404 S C 0.470 175.056 174.600 -0.024 0.000 0.962 404 S CA -0.585 57.601 58.200 -0.023 0.000 0.968 404 S CB -0.729 62.456 63.200 -0.024 0.000 0.786 404 S HN 0.041 nan 8.310 nan 0.000 0.527 405 V N 2.825 122.725 119.914 -0.023 0.000 2.481 405 V HA 0.507 4.627 4.120 0.000 0.000 0.286 405 V C 0.744 176.820 176.094 -0.029 0.000 1.042 405 V CA -0.355 61.928 62.300 -0.028 0.000 0.928 405 V CB 1.431 33.239 31.823 -0.026 0.000 0.986 405 V HN 0.660 nan 8.190 nan 0.000 0.462 406 T N 0.609 115.141 114.554 -0.036 0.000 2.945 406 T HA 0.254 4.604 4.350 0.000 0.000 0.286 406 T C 1.215 175.891 174.700 -0.041 0.000 1.025 406 T CA 0.129 62.208 62.100 -0.034 0.000 1.039 406 T CB 1.616 70.465 68.868 -0.033 0.000 1.068 406 T HN 0.551 nan 8.240 nan 0.000 0.497 407 S N 0.785 116.465 115.700 -0.034 0.000 2.440 407 S HA -0.106 4.364 4.470 0.000 0.000 0.238 407 S C 2.094 176.666 174.600 -0.047 0.000 1.010 407 S CA 1.306 59.485 58.200 -0.035 0.000 0.972 407 S CB -1.068 62.116 63.200 -0.026 0.000 0.774 407 S HN 0.893 nan 8.310 nan 0.000 0.501 408 A N 1.574 124.366 122.820 -0.047 0.000 1.854 408 A HA -0.034 4.286 4.320 0.000 0.000 0.214 408 A C 1.949 179.486 177.584 -0.078 0.000 1.192 408 A CA 1.454 53.459 52.037 -0.053 0.000 0.611 408 A CB -0.952 18.022 19.000 -0.043 0.000 0.832 408 A HN 0.546 nan 8.150 nan 0.000 0.442 409 D N -0.083 120.267 120.400 -0.084 0.000 2.172 409 D HA -0.156 4.484 4.640 0.000 0.000 0.196 409 D C 2.057 178.247 176.300 -0.183 0.000 0.999 409 D CA 1.737 55.665 54.000 -0.120 0.000 0.856 409 D CB -0.241 40.497 40.800 -0.102 0.000 0.934 409 D HN 0.232 nan 8.370 nan 0.000 0.453 410 V N 0.793 120.617 119.914 -0.148 0.000 2.255 410 V HA -0.190 3.930 4.120 0.000 0.000 0.243 410 V C 2.704 178.701 176.094 -0.161 0.000 1.038 410 V CA 1.006 63.205 62.300 -0.169 0.000 1.008 410 V CB -0.531 31.233 31.823 -0.097 0.000 0.645 410 V HN 0.031 nan 8.190 nan 0.000 0.449 411 V N 0.926 120.778 119.914 -0.103 0.000 2.688 411 V HA -0.240 3.880 4.120 0.000 0.000 0.256 411 V C 2.219 178.258 176.094 -0.091 0.000 1.084 411 V CA 1.883 64.136 62.300 -0.078 0.000 1.103 411 V CB -0.952 30.840 31.823 -0.050 0.000 0.688 411 V HN 0.555 nan 8.190 nan 0.000 0.480 412 N N 0.303 118.928 118.700 -0.124 0.000 2.220 412 N HA -0.008 4.732 4.740 0.000 0.000 0.182 412 N C 2.036 177.428 175.510 -0.197 0.000 1.023 412 N CA 1.433 54.409 53.050 -0.124 0.000 0.856 412 N CB -0.247 38.169 38.487 -0.117 0.000 0.997 412 N HN 0.452 nan 8.380 nan 0.000 0.429 413 A N 1.453 124.046 122.820 -0.377 0.000 1.892 413 A HA -0.133 4.187 4.320 0.000 0.000 0.218 413 A C 2.317 179.675 177.584 -0.377 0.000 1.188 413 A CA 2.298 53.888 52.037 -0.745 0.000 0.631 413 A CB -0.990 17.308 19.000 -1.171 0.000 0.822 413 A HN 0.334 nan 8.150 nan 0.000 0.447 414 A N -1.139 121.550 122.820 -0.218 0.000 2.070 414 A HA -0.145 4.175 4.320 0.000 0.000 0.220 414 A C 2.089 179.713 177.584 0.067 0.000 1.159 414 A CA 2.025 54.039 52.037 -0.038 0.000 0.656 414 A CB -0.344 18.631 19.000 -0.042 0.000 0.800 414 A HN 0.589 nan 8.150 nan 0.000 0.453 415 K N -0.437 119.978 120.400 0.025 0.000 2.128 415 K HA 0.010 4.330 4.320 0.000 0.000 0.202 415 K C 2.007 178.676 176.600 0.115 0.000 1.050 415 K CA 1.000 57.328 56.287 0.069 0.000 0.966 415 K CB -0.097 32.414 32.500 0.018 0.000 0.759 415 K HN 0.349 nan 8.250 nan 0.000 0.454 416 K N -0.031 120.419 120.400 0.083 0.000 2.442 416 K HA -0.186 4.134 4.320 0.000 0.000 0.200 416 K C 1.560 178.274 176.600 0.190 0.000 1.045 416 K CA 1.121 57.476 56.287 0.113 0.000 0.937 416 K CB -0.092 32.487 32.500 0.131 0.000 0.757 416 K HN 0.152 nan 8.250 nan 0.000 0.474 417 F N -0.293 119.729 119.950 0.120 0.000 2.148 417 F HA -0.089 4.438 4.527 0.000 0.000 0.285 417 F C 1.625 177.503 175.800 0.131 0.000 1.092 417 F CA 0.746 58.859 58.000 0.188 0.000 1.218 417 F CB -0.035 39.142 39.000 0.294 0.000 1.059 417 F HN -0.226 nan 8.300 nan 0.000 0.490 418 V N 0.787 121.035 119.914 0.558 0.000 2.828 418 V HA -0.253 3.868 4.120 0.000 0.000 0.260 418 V C 2.224 178.410 176.094 0.153 0.000 1.101 418 V CA 1.697 64.218 62.300 0.369 0.000 1.123 418 V CB -1.471 30.509 31.823 0.261 0.000 0.704 418 V HN 0.592 nan 8.190 nan 0.000 0.493 419 S N 0.268 116.023 115.700 0.091 0.000 2.438 419 S HA 0.205 4.675 4.470 0.000 0.000 0.220 419 S C 1.513 176.094 174.600 -0.032 0.000 1.045 419 S CA 0.478 58.694 58.200 0.027 0.000 0.940 419 S CB -0.688 62.525 63.200 0.022 0.000 0.863 419 S HN 0.549 nan 8.310 nan 0.000 0.539 420 G N 1.625 110.382 108.800 -0.072 0.000 2.785 420 G HA2 0.202 4.162 3.960 0.000 0.000 0.256 420 G HA3 0.202 4.162 3.960 0.000 0.000 0.256 420 G C -0.475 174.317 174.900 -0.181 0.000 1.248 420 G CA -0.509 44.501 45.100 -0.149 0.000 0.914 420 G HN 0.577 nan 8.290 nan 0.000 0.580 421 K N 0.151 120.401 120.400 -0.250 0.000 2.276 421 K HA 0.202 4.522 4.320 0.000 0.000 0.283 421 K C 0.099 176.595 176.600 -0.173 0.000 1.044 421 K CA -0.055 56.112 56.287 -0.201 0.000 0.944 421 K CB 0.361 32.735 32.500 -0.209 0.000 1.012 421 K HN 0.373 nan 8.250 nan 0.000 0.472 422 K N 1.558 121.880 120.400 -0.129 0.000 2.110 422 K HA 0.297 4.617 4.320 0.000 0.000 0.263 422 K C -0.731 175.808 176.600 -0.102 0.000 0.975 422 K CA -0.704 55.503 56.287 -0.134 0.000 0.895 422 K CB 1.805 34.216 32.500 -0.149 0.000 1.060 422 K HN 0.376 nan 8.250 nan 0.000 0.448 423 S N 1.936 117.566 115.700 -0.116 0.000 2.513 423 S HA 0.499 4.969 4.470 0.000 0.000 0.299 423 S C -0.892 173.600 174.600 -0.181 0.000 1.087 423 S CA -0.835 57.255 58.200 -0.184 0.000 1.012 423 S CB 1.243 64.313 63.200 -0.216 0.000 1.044 423 S HN 0.575 nan 8.310 nan 0.000 0.485 424 M N 2.351 121.835 119.600 -0.193 0.000 2.690 424 M HA 0.840 5.320 4.480 0.000 0.000 0.302 424 M C -1.866 174.322 176.300 -0.186 0.000 1.234 424 M CA -0.719 54.472 55.300 -0.181 0.000 0.853 424 M CB 1.932 34.449 32.600 -0.138 0.000 1.748 424 M HN 0.767 nan 8.290 nan 0.000 0.469 425 A N 1.771 124.472 122.820 -0.198 0.000 2.517 425 A HA 0.910 5.230 4.320 0.000 0.000 0.297 425 A C -1.685 175.793 177.584 -0.178 0.000 1.050 425 A CA -0.179 51.744 52.037 -0.190 0.000 0.694 425 A CB 1.423 20.288 19.000 -0.225 0.000 1.277 425 A HN 1.149 nan 8.150 nan 0.000 0.400 426 A N 0.679 123.418 122.820 -0.135 0.000 2.525 426 A HA 1.056 5.376 4.320 0.000 0.000 0.291 426 A C -0.299 177.243 177.584 -0.070 0.000 1.268 426 A CA -0.102 51.881 52.037 -0.090 0.000 0.712 426 A CB 1.111 20.060 19.000 -0.086 0.000 1.320 426 A HN 2.645 nan 8.150 nan 0.000 0.456 427 S N -1.688 113.994 115.700 -0.031 0.000 2.635 427 S HA 0.624 5.094 4.470 0.000 0.000 0.327 427 S C -0.337 174.264 174.600 0.002 0.000 0.917 427 S CA 0.423 58.603 58.200 -0.034 0.000 0.827 427 S CB 0.261 63.408 63.200 -0.089 0.000 1.065 427 S HN 2.980 nan 8.310 nan 0.000 0.474 428 G N 1.630 110.442 108.800 0.020 0.000 2.334 428 G HA2 0.194 4.154 3.960 0.000 0.000 0.315 428 G HA3 0.194 4.154 3.960 0.000 0.000 0.315 428 G C -1.568 173.371 174.900 0.064 0.000 1.284 428 G CA -0.309 44.834 45.100 0.072 0.000 0.985 428 G HN 0.974 nan 8.290 nan 0.000 0.504 429 D N 1.120 121.567 120.400 0.078 0.000 2.398 429 D HA 0.151 4.792 4.640 0.000 0.000 0.250 429 D C 1.358 177.677 176.300 0.031 0.000 1.287 429 D CA -0.044 53.986 54.000 0.050 0.000 0.992 429 D CB -0.111 40.717 40.800 0.047 0.000 1.071 429 D HN 0.367 nan 8.370 nan 0.000 0.514 430 L N 3.125 124.358 121.223 0.016 0.000 2.779 430 L HA 0.184 4.524 4.340 0.000 0.000 0.239 430 L C 2.214 179.090 176.870 0.011 0.000 1.245 430 L CA -0.388 54.450 54.840 -0.003 0.000 1.064 430 L CB -0.059 41.972 42.059 -0.048 0.000 1.350 430 L HN 0.345 nan 8.230 nan 0.000 0.455 431 G N -0.065 108.750 108.800 0.025 0.000 2.422 431 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 431 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 431 G C 1.325 176.254 174.900 0.049 0.000 1.146 431 G CA 0.624 45.747 45.100 0.038 0.000 0.769 431 G HN 0.445 nan 8.290 nan 0.000 0.547 432 S N 0.166 115.888 115.700 0.037 0.000 2.602 432 S HA 0.228 4.698 4.470 0.000 0.000 0.240 432 S C 0.340 174.973 174.600 0.054 0.000 0.992 432 S CA -0.358 57.869 58.200 0.044 0.000 0.971 432 S CB 0.791 64.002 63.200 0.019 0.000 0.855 432 S HN 0.241 nan 8.310 nan 0.000 0.481 433 T N 5.100 119.684 114.554 0.049 0.000 2.909 433 T HA 0.383 4.733 4.350 0.000 0.000 0.289 433 T C -2.307 172.440 174.700 0.079 0.000 1.005 433 T CA -1.093 61.033 62.100 0.043 0.000 1.084 433 T CB 0.963 69.832 68.868 0.001 0.000 0.975 433 T HN 0.131 nan 8.240 nan 0.000 0.509 434 P HA 0.469 nan 4.420 nan 0.000 0.282 434 P C -1.016 176.386 177.300 0.170 0.000 1.259 434 P CA -0.667 62.541 63.100 0.181 0.000 0.826 434 P CB 0.751 32.538 31.700 0.144 0.000 1.064 435 F N 0.196 120.160 119.950 0.023 0.000 2.378 435 F HA 0.176 4.703 4.527 0.000 0.000 0.325 435 F C 1.978 177.786 175.800 0.014 0.000 1.097 435 F CA -0.494 57.514 58.000 0.013 0.000 1.079 435 F CB 0.093 39.098 39.000 0.009 0.000 1.240 435 F HN 0.142 nan 8.300 nan 0.000 0.519 436 L N 1.714 123.042 121.223 0.176 0.000 2.043 436 L HA -0.223 4.117 4.340 0.000 0.000 0.212 436 L C 2.233 179.166 176.870 0.105 0.000 1.075 436 L CA 1.991 56.887 54.840 0.095 0.000 0.752 436 L CB -0.800 41.274 42.059 0.025 0.000 0.891 436 L HN 0.760 nan 8.230 nan 0.000 0.432 437 D N -0.698 119.774 120.400 0.119 0.000 2.403 437 D HA -0.213 4.427 4.640 0.000 0.000 0.227 437 D C 0.704 177.042 176.300 0.063 0.000 0.995 437 D CA 0.874 54.917 54.000 0.071 0.000 0.928 437 D CB -0.194 40.632 40.800 0.044 0.000 0.887 437 D HN 0.622 nan 8.370 nan 0.000 0.529 438 E N 0.084 120.341 120.200 0.096 0.000 2.585 438 E HA 0.291 4.641 4.350 0.000 0.000 0.206 438 E C 0.095 176.746 176.600 0.085 0.000 1.007 438 E CA -0.252 56.194 56.400 0.078 0.000 1.028 438 E CB 0.836 30.590 29.700 0.091 0.000 1.087 438 E HN 0.317 nan 8.360 nan 0.000 0.455 439 L N 0.000 121.277 121.223 0.090 0.000 2.949 439 L HA 0.000 4.340 4.340 0.000 0.000 0.249 439 L CA 0.000 54.901 54.840 0.102 0.000 0.813 439 L CB 0.000 42.142 42.059 0.139 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502