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 2e0p_1_A DATA FIRST_RESID 7 DATA SEQUENCE AKVVDIRIDT SAERKPISPY IYGSNQELDA TVTAKRFGGN RTTGYNWENN DATA SEQUENCE FSNAGSDWLH YSDTYLLEDG GVPKGEWSTP ASVVTTFHDK ALSKNVPYTL DATA SEQUENCE ITLQAAGYVS ADGNGPVSQE ETAPSSRWKE VKFEKGAPFS LTPDTEDDYV DATA SEQUENCE YMDEFVNYLV NKYGNASTPT GIKGYSIDNE PALWSHTHPR IHPDNVTAKE DATA SEQUENCE LIEKSVALSK AVKKVDPYAE IFGPALYGFA AYETLQSAPD WGTEGEGYRW DATA SEQUENCE FIDYYLDKMK KASDEEGKRL LDVLDVHWYP EARGGGERIC FGADPRNIET DATA SEQUENCE NKARLQAPRT LWDPTYIEDS WIGQWKKDFL PILPNLLDSI EKYYPGTKLA DATA SEQUENCE ITEYDYGGGN HITGGIAQAD VLGIFGKYGV YLATFWGDAS NNYTEAGINL DATA SEQUENCE YTNYDGKGGK FGDTSVKCET SDIEVSSAYA SIVGEDDSKL HIILLNKNYD DATA SEQUENCE QPTTFNFSID SSKNYTIGNV WAFDRGSSNI TQRTPIVNIK DNTFTYTVPA DATA SEQUENCE LTACHIVLE 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.539 177.584 -0.075 0.000 1.274 7 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 7 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 8 K N 1.754 122.094 120.400 -0.100 0.000 2.276 8 K HA 0.622 4.947 4.320 0.007 0.000 0.285 8 K C -0.988 175.497 176.600 -0.192 0.000 1.062 8 K CA -0.054 56.156 56.287 -0.129 0.000 0.918 8 K CB 0.903 33.322 32.500 -0.134 0.000 1.055 8 K HN 0.615 nan 8.250 nan 0.000 0.477 9 V N 5.138 124.948 119.914 -0.173 0.000 2.487 9 V HA 0.528 4.653 4.120 0.007 0.000 0.298 9 V C -0.795 175.177 176.094 -0.205 0.000 1.028 9 V CA -0.962 61.220 62.300 -0.197 0.000 0.860 9 V CB 1.842 33.594 31.823 -0.119 0.000 0.991 9 V HN 0.517 nan 8.190 nan 0.000 0.427 10 V N 3.254 123.001 119.914 -0.279 0.000 2.709 10 V HA 0.512 4.637 4.120 0.007 0.000 0.308 10 V C -0.939 175.093 176.094 -0.103 0.000 1.062 10 V CA -0.763 61.425 62.300 -0.187 0.000 0.901 10 V CB 2.315 34.002 31.823 -0.227 0.000 1.003 10 V HN 0.829 nan 8.190 nan 0.000 0.425 11 D N 4.255 124.603 120.400 -0.086 0.000 2.177 11 D HA 0.507 5.151 4.640 0.007 0.000 0.247 11 D C -0.634 175.559 176.300 -0.178 0.000 1.063 11 D CA -0.186 53.742 54.000 -0.120 0.000 0.867 11 D CB 2.184 42.929 40.800 -0.091 0.000 1.168 11 D HN 0.159 nan 8.370 nan 0.000 0.445 12 I N 2.029 122.390 120.570 -0.350 0.000 2.418 12 I HA 0.300 4.475 4.170 0.007 0.000 0.287 12 I C 0.167 176.103 176.117 -0.303 0.000 1.008 12 I CA -0.563 60.458 61.300 -0.465 0.000 1.104 12 I CB 1.389 38.722 38.000 -1.111 0.000 1.264 12 I HN 0.089 nan 8.210 nan 0.000 0.438 13 R N 6.568 126.968 120.500 -0.166 0.000 2.439 13 R HA 0.755 5.099 4.340 0.007 0.000 0.310 13 R C -0.889 175.389 176.300 -0.037 0.000 0.955 13 R CA -0.618 55.437 56.100 -0.075 0.000 0.853 13 R CB 2.496 32.764 30.300 -0.054 0.000 1.171 13 R HN 0.494 nan 8.270 nan 0.000 0.449 14 I N 1.412 121.992 120.570 0.016 0.000 2.569 14 I HA 0.261 4.435 4.170 0.007 0.000 0.296 14 I C -0.709 175.437 176.117 0.049 0.000 1.028 14 I CA -0.684 60.639 61.300 0.038 0.000 1.082 14 I CB 2.250 40.301 38.000 0.085 0.000 1.264 14 I HN 0.465 nan 8.210 nan 0.000 0.429 15 D N 3.425 123.848 120.400 0.037 0.000 2.421 15 D HA 0.129 4.773 4.640 0.007 0.000 0.254 15 D C 0.894 177.219 176.300 0.042 0.000 1.238 15 D CA -0.352 53.673 54.000 0.041 0.000 0.919 15 D CB 1.532 42.346 40.800 0.023 0.000 1.152 15 D HN 0.670 nan 8.370 nan 0.000 0.552 16 T N -0.309 114.284 114.554 0.065 0.000 3.051 16 T HA -0.117 4.237 4.350 0.007 0.000 0.269 16 T C 1.421 176.144 174.700 0.039 0.000 1.127 16 T CA 1.203 63.339 62.100 0.061 0.000 1.107 16 T CB -0.081 68.851 68.868 0.107 0.000 0.898 16 T HN 0.223 nan 8.240 nan 0.000 0.517 17 S N 0.063 115.782 115.700 0.031 0.000 2.524 17 S HA 0.642 5.116 4.470 0.007 0.000 0.215 17 S C 0.752 175.359 174.600 0.012 0.000 0.986 17 S CA -0.297 57.915 58.200 0.019 0.000 0.911 17 S CB 0.023 63.234 63.200 0.017 0.000 0.805 17 S HN 0.750 nan 8.310 nan 0.000 0.501 18 A N 1.275 124.102 122.820 0.011 0.000 2.325 18 A HA 0.691 5.015 4.320 0.007 0.000 0.333 18 A C 0.345 177.926 177.584 -0.004 0.000 1.155 18 A CA -0.553 51.486 52.037 0.004 0.000 0.814 18 A CB 0.247 19.250 19.000 0.004 0.000 1.206 18 A HN 0.394 nan 8.150 nan 0.000 0.482 19 E N -0.239 119.956 120.200 -0.008 0.000 2.539 19 E HA -0.194 4.161 4.350 0.007 0.000 0.253 19 E C -0.340 176.247 176.600 -0.021 0.000 1.145 19 E CA 0.660 57.049 56.400 -0.018 0.000 0.738 19 E CB -1.167 28.516 29.700 -0.029 0.000 1.308 19 E HN 0.670 nan 8.360 nan 0.000 0.409 20 R N 1.424 121.917 120.500 -0.012 0.000 2.489 20 R HA 0.174 4.518 4.340 0.007 0.000 0.287 20 R C 0.367 176.658 176.300 -0.015 0.000 1.053 20 R CA 0.691 56.784 56.100 -0.013 0.000 1.036 20 R CB 0.383 30.679 30.300 -0.007 0.000 0.966 20 R HN 0.179 nan 8.270 nan 0.000 0.432 21 K N 2.401 122.790 120.400 -0.018 0.000 2.542 21 K HA 0.423 4.748 4.320 0.007 0.000 0.259 21 K C -3.010 173.582 176.600 -0.012 0.000 0.932 21 K CA -2.061 54.216 56.287 -0.016 0.000 0.820 21 K CB 2.319 34.804 32.500 -0.026 0.000 1.345 21 K HN 0.223 nan 8.250 nan 0.000 0.432 22 P HA 0.156 nan 4.420 nan 0.000 0.271 22 P C -0.537 176.762 177.300 -0.002 0.000 1.216 22 P CA -0.143 62.953 63.100 -0.006 0.000 0.776 22 P CB 0.723 32.423 31.700 -0.000 0.000 0.881 23 I N 1.666 122.238 120.570 0.002 0.000 2.315 23 I HA 0.091 4.266 4.170 0.007 0.000 0.291 23 I C 1.183 177.276 176.117 -0.040 0.000 1.006 23 I CA -0.543 60.763 61.300 0.011 0.000 1.265 23 I CB 1.156 39.213 38.000 0.095 0.000 1.387 23 I HN 0.329 nan 8.210 nan 0.000 0.475 24 S N 8.651 124.301 115.700 -0.084 0.000 2.537 24 S HA 0.130 4.605 4.470 0.007 0.000 0.286 24 S C -0.987 173.423 174.600 -0.317 0.000 1.299 24 S CA -1.059 57.027 58.200 -0.189 0.000 1.067 24 S CB 0.677 63.789 63.200 -0.147 0.000 0.864 24 S HN 0.478 nan 8.310 nan 0.000 0.494 25 P HA -0.065 nan 4.420 nan 0.000 0.226 25 P C 0.105 177.226 177.300 -0.298 0.000 1.153 25 P CA 0.998 63.883 63.100 -0.357 0.000 0.777 25 P CB -0.111 31.336 31.700 -0.423 0.000 0.794 26 Y N 0.191 120.388 120.300 -0.171 0.000 2.471 26 Y HA 0.173 4.728 4.550 0.008 0.000 0.286 26 Y C 2.175 177.908 175.900 -0.279 0.000 1.188 26 Y CA -0.519 57.441 58.100 -0.233 0.000 1.286 26 Y CB -1.348 36.820 38.460 -0.485 0.000 1.072 26 Y HN -0.005 nan 8.280 nan 0.000 0.517 27 I N -3.858 116.515 120.570 -0.328 0.000 3.291 27 I HA -0.056 4.119 4.170 0.007 0.000 0.279 27 I C 0.033 175.974 176.117 -0.293 0.000 1.294 27 I CA 0.739 61.812 61.300 -0.378 0.000 1.428 27 I CB -0.417 37.273 38.000 -0.518 0.000 1.070 27 I HN -0.049 nan 8.210 nan 0.000 0.478 28 Y N 2.683 123.033 120.300 0.083 0.000 2.897 28 Y HA 0.622 5.176 4.550 0.008 0.000 0.372 28 Y C 1.148 177.126 175.900 0.130 0.000 1.034 28 Y CA -0.837 57.319 58.100 0.094 0.000 1.627 28 Y CB -0.263 38.231 38.460 0.057 0.000 1.474 28 Y HN 0.095 nan 8.280 nan 0.000 0.517 29 G N 0.074 109.024 108.800 0.250 0.000 2.552 29 G HA2 0.616 4.580 3.960 0.007 0.000 0.318 29 G HA3 0.616 4.580 3.960 0.007 0.000 0.318 29 G C -0.619 174.423 174.900 0.237 0.000 1.240 29 G CA -0.572 44.659 45.100 0.217 0.000 1.002 29 G HN 0.250 nan 8.290 nan 0.000 0.493 30 S N -1.820 113.994 115.700 0.190 0.000 2.607 30 S HA 0.410 4.885 4.470 0.007 0.000 0.273 30 S C 0.139 174.822 174.600 0.138 0.000 1.148 30 S CA -0.901 57.406 58.200 0.179 0.000 0.833 30 S CB 1.993 65.295 63.200 0.169 0.000 1.130 30 S HN 0.436 nan 8.310 nan 0.000 0.470 31 N N 0.080 118.813 118.700 0.054 0.000 2.439 31 N HA 0.106 4.851 4.740 0.007 0.000 0.176 31 N C -0.069 175.422 175.510 -0.032 0.000 1.029 31 N CA 0.699 53.765 53.050 0.027 0.000 0.886 31 N CB -0.000 38.416 38.487 -0.118 0.000 1.057 31 N HN 0.551 nan 8.380 nan 0.000 0.437 32 Q N 0.815 120.517 119.800 -0.163 0.000 2.169 32 Q HA 0.279 4.624 4.340 0.007 0.000 0.234 32 Q C -0.627 175.348 176.000 -0.041 0.000 0.980 32 Q CA -0.158 55.563 55.803 -0.137 0.000 0.941 32 Q CB 0.931 29.520 28.738 -0.248 0.000 1.199 32 Q HN 0.054 nan 8.270 nan 0.000 0.496 33 E N 0.871 121.046 120.200 -0.041 0.000 2.052 33 E HA 0.235 4.589 4.350 0.007 0.000 0.283 33 E C -0.654 175.936 176.600 -0.017 0.000 1.071 33 E CA -0.051 56.326 56.400 -0.038 0.000 0.851 33 E CB 0.337 30.010 29.700 -0.044 0.000 1.066 33 E HN 0.288 nan 8.360 nan 0.000 0.396 34 L N 2.056 123.277 121.223 -0.004 0.000 2.332 34 L HA 0.315 4.659 4.340 0.007 0.000 0.269 34 L C 0.314 177.177 176.870 -0.012 0.000 1.016 34 L CA -0.935 53.910 54.840 0.010 0.000 0.809 34 L CB 1.128 43.210 42.059 0.038 0.000 1.280 34 L HN 0.389 nan 8.230 nan 0.000 0.447 35 D N 2.299 122.687 120.400 -0.019 0.000 2.896 35 D HA 0.456 5.100 4.640 0.007 0.000 0.240 35 D C -0.292 175.982 176.300 -0.043 0.000 1.193 35 D CA 0.284 54.263 54.000 -0.035 0.000 0.983 35 D CB 0.694 41.468 40.800 -0.043 0.000 1.074 35 D HN 0.536 nan 8.370 nan 0.000 0.496 36 A N 0.037 122.838 122.820 -0.032 0.000 2.605 36 A HA 0.494 4.818 4.320 0.007 0.000 0.294 36 A C -0.287 177.286 177.584 -0.017 0.000 1.062 36 A CA -0.746 51.273 52.037 -0.030 0.000 0.682 36 A CB 1.256 20.240 19.000 -0.026 0.000 1.278 36 A HN 0.014 nan 8.150 nan 0.000 0.410 37 T N 1.864 116.406 114.554 -0.021 0.000 2.737 37 T HA 0.497 4.851 4.350 0.007 0.000 0.296 37 T C 0.333 175.046 174.700 0.021 0.000 0.922 37 T CA 0.259 62.350 62.100 -0.015 0.000 1.079 37 T CB -0.008 68.835 68.868 -0.041 0.000 0.892 37 T HN 1.535 nan 8.240 nan 0.000 0.514 38 V N 1.574 121.513 119.914 0.043 0.000 2.919 38 V HA 0.817 4.941 4.120 0.007 0.000 0.316 38 V C 0.764 176.931 176.094 0.122 0.000 1.077 38 V CA -0.742 61.619 62.300 0.101 0.000 0.977 38 V CB 1.782 33.666 31.823 0.102 0.000 1.039 38 V HN 0.823 nan 8.190 nan 0.000 0.441 39 T N -1.676 112.995 114.554 0.195 0.000 3.084 39 T HA 0.752 5.106 4.350 0.007 0.000 0.270 39 T C 0.241 175.096 174.700 0.258 0.000 1.008 39 T CA 0.418 62.654 62.100 0.227 0.000 0.900 39 T CB 0.059 69.104 68.868 0.294 0.000 1.084 39 T HN 1.871 nan 8.240 nan 0.000 0.538 40 A N 0.883 123.823 122.820 0.199 0.000 2.566 40 A HA 0.723 5.048 4.320 0.007 0.000 0.297 40 A C -1.631 176.046 177.584 0.156 0.000 1.059 40 A CA -0.936 51.209 52.037 0.181 0.000 0.691 40 A CB 1.447 20.516 19.000 0.114 0.000 1.282 40 A HN 0.049 nan 8.150 nan 0.000 0.401 41 K N 1.204 121.712 120.400 0.180 0.000 2.471 41 K HA 0.458 4.782 4.320 0.007 0.000 0.252 41 K C -0.857 175.970 176.600 0.378 0.000 0.938 41 K CA -0.430 55.999 56.287 0.238 0.000 0.796 41 K CB 2.249 34.806 32.500 0.094 0.000 1.161 41 K HN 0.833 nan 8.250 nan 0.000 0.425 42 R N 2.860 123.581 120.500 0.369 0.000 2.387 42 R HA 0.350 4.694 4.340 0.007 0.000 0.314 42 R C -1.159 175.242 176.300 0.168 0.000 0.958 42 R CA -0.547 55.688 56.100 0.225 0.000 0.846 42 R CB 0.611 30.986 30.300 0.125 0.000 1.147 42 R HN 0.440 nan 8.270 nan 0.000 0.447 43 F N 5.133 124.858 119.950 -0.375 0.000 2.334 43 F HA 0.615 5.147 4.527 0.007 0.000 0.365 43 F C -0.306 175.365 175.800 -0.214 0.000 1.124 43 F CA -0.049 57.518 58.000 -0.721 0.000 1.166 43 F CB 0.805 39.132 39.000 -1.122 0.000 1.355 43 F HN 0.681 nan 8.300 nan 0.000 0.532 44 G N 2.096 110.683 108.800 -0.354 0.000 2.706 44 G HA2 0.622 4.587 3.960 0.007 0.000 0.307 44 G HA3 0.622 4.587 3.960 0.007 0.000 0.307 44 G C -0.519 174.393 174.900 0.021 0.000 1.307 44 G CA -0.238 44.758 45.100 -0.174 0.000 0.790 44 G HN 1.371 nan 8.290 nan 0.000 0.503 45 G N -0.880 107.964 108.800 0.074 0.000 2.655 45 G HA2 -0.023 3.941 3.960 0.007 0.000 0.680 45 G HA3 -0.023 3.941 3.960 0.007 0.000 0.680 45 G C 0.565 175.514 174.900 0.082 0.000 1.302 45 G CA 0.462 45.578 45.100 0.026 0.000 0.872 45 G HN 0.983 nan 8.290 nan 0.000 0.540 46 N N -0.053 118.692 118.700 0.075 0.000 2.091 46 N HA -0.126 4.618 4.740 0.007 0.000 0.193 46 N C 2.259 177.955 175.510 0.311 0.000 1.021 46 N CA 1.571 54.746 53.050 0.207 0.000 0.862 46 N CB -0.220 38.307 38.487 0.067 0.000 1.018 46 N HN 0.482 nan 8.380 nan 0.000 0.429 47 R N 0.410 121.037 120.500 0.212 0.000 2.237 47 R HA -0.014 4.331 4.340 0.007 0.000 0.219 47 R C 1.780 178.185 176.300 0.175 0.000 1.080 47 R CA 1.151 57.386 56.100 0.226 0.000 0.995 47 R CB -0.889 29.558 30.300 0.246 0.000 0.875 47 R HN 0.543 nan 8.270 nan 0.000 0.462 48 T N -3.396 111.184 114.554 0.044 0.000 3.067 48 T HA -0.001 4.354 4.350 0.007 0.000 0.261 48 T C 1.748 176.533 174.700 0.141 0.000 1.110 48 T CA 0.995 63.089 62.100 -0.011 0.000 1.113 48 T CB -0.028 68.633 68.868 -0.344 0.000 0.917 48 T HN -0.012 nan 8.240 nan 0.000 0.499 49 T N 1.682 116.286 114.554 0.083 0.000 2.746 49 T HA 0.059 4.413 4.350 0.007 0.000 0.267 49 T C 1.880 176.542 174.700 -0.062 0.000 1.039 49 T CA 1.478 63.553 62.100 -0.040 0.000 1.142 49 T CB -0.704 67.979 68.868 -0.309 0.000 0.866 49 T HN 0.621 nan 8.240 nan 0.000 0.444 50 G N -0.332 108.457 108.800 -0.019 0.000 3.434 50 G HA2 0.192 4.156 3.960 0.007 0.000 0.258 50 G HA3 0.192 4.156 3.960 0.007 0.000 0.258 50 G C -0.029 175.024 174.900 0.255 0.000 1.128 50 G CA -0.511 44.666 45.100 0.127 0.000 0.792 50 G HN 0.481 nan 8.290 nan 0.000 0.539 51 Y N 1.923 122.327 120.300 0.172 0.000 2.465 51 Y HA 0.321 4.876 4.550 0.008 0.000 0.331 51 Y C -0.163 175.836 175.900 0.166 0.000 1.102 51 Y CA -1.280 56.944 58.100 0.207 0.000 1.358 51 Y CB 0.655 39.293 38.460 0.296 0.000 1.213 51 Y HN 0.072 nan 8.280 nan 0.000 0.525 52 N N 7.995 126.328 118.700 -0.612 0.000 2.501 52 N HA 0.017 4.762 4.740 0.007 0.000 0.245 52 N C 0.724 175.613 175.510 -1.035 0.000 0.974 52 N CA -0.665 52.042 53.050 -0.571 0.000 0.941 52 N CB 0.178 38.498 38.487 -0.279 0.000 1.122 52 N HN 0.963 nan 8.380 nan 0.000 0.507 53 W N 4.490 125.098 121.300 -1.154 0.000 2.421 53 W HA -0.042 4.621 4.660 0.006 0.000 0.270 53 W C 0.386 176.514 176.519 -0.651 0.000 1.233 53 W CA 0.495 57.201 57.345 -1.065 0.000 1.226 53 W CB -0.345 28.133 29.460 -1.636 0.000 1.121 53 W HN 0.520 nan 8.180 nan 0.000 0.579 54 E N 1.318 120.742 120.200 -1.293 0.000 2.150 54 E HA -0.201 4.154 4.350 0.007 0.000 0.193 54 E C 1.253 177.438 176.600 -0.692 0.000 0.985 54 E CA 1.715 57.409 56.400 -1.178 0.000 0.814 54 E CB -0.198 28.953 29.700 -0.916 0.000 0.752 54 E HN 0.455 nan 8.360 nan 0.000 0.466 55 N N -1.436 116.901 118.700 -0.604 0.000 2.118 55 N HA 0.058 4.803 4.740 0.007 0.000 0.226 55 N C -0.379 174.668 175.510 -0.772 0.000 1.305 55 N CA 0.229 52.913 53.050 -0.611 0.000 0.890 55 N CB 0.107 38.263 38.487 -0.552 0.000 1.118 55 N HN -0.007 nan 8.380 nan 0.000 0.511 56 N N -1.566 116.786 118.700 -0.580 0.000 2.909 56 N HA -0.183 4.562 4.740 0.007 0.000 0.242 56 N C -1.253 174.142 175.510 -0.191 0.000 0.975 56 N CA 0.665 53.530 53.050 -0.309 0.000 0.921 56 N CB -1.428 36.930 38.487 -0.214 0.000 1.112 56 N HN 0.143 nan 8.380 nan 0.000 0.581 57 F N 1.084 120.969 119.950 -0.108 0.000 2.406 57 F HA 0.557 5.088 4.527 0.007 0.000 0.327 57 F C 1.398 177.235 175.800 0.061 0.000 1.153 57 F CA -0.436 57.547 58.000 -0.028 0.000 1.218 57 F CB 0.986 39.942 39.000 -0.074 0.000 1.215 57 F HN 0.070 nan 8.300 nan 0.000 0.570 58 S N 0.809 116.727 115.700 0.363 0.000 2.625 58 S HA 0.474 4.949 4.470 0.007 0.000 0.271 58 S C -1.497 173.279 174.600 0.293 0.000 1.161 58 S CA -1.142 57.265 58.200 0.346 0.000 0.820 58 S CB 2.163 65.625 63.200 0.436 0.000 1.137 58 S HN 0.631 nan 8.310 nan 0.000 0.470 59 N N -0.339 118.557 118.700 0.326 0.000 2.314 59 N HA 0.516 5.261 4.740 0.007 0.000 0.294 59 N C 0.673 176.397 175.510 0.357 0.000 1.029 59 N CA -0.142 53.113 53.050 0.342 0.000 0.845 59 N CB 2.174 40.947 38.487 0.476 0.000 1.321 59 N HN 0.812 nan 8.380 nan 0.000 0.481 60 A N 2.606 125.589 122.820 0.271 0.000 2.066 60 A HA 0.230 4.554 4.320 0.007 0.000 0.218 60 A C 1.227 178.876 177.584 0.108 0.000 1.157 60 A CA 1.398 53.530 52.037 0.158 0.000 0.670 60 A CB -0.967 18.100 19.000 0.112 0.000 0.804 60 A HN 1.046 nan 8.150 nan 0.000 0.453 61 G N -1.006 107.917 108.800 0.205 0.000 2.575 61 G HA2 -0.291 3.673 3.960 0.007 0.000 0.267 61 G HA3 -0.291 3.673 3.960 0.007 0.000 0.267 61 G C 0.911 175.636 174.900 -0.291 0.000 1.264 61 G CA 0.327 45.483 45.100 0.093 0.000 0.935 61 G HN 0.703 nan 8.290 nan 0.000 0.568 62 S N 0.644 116.147 115.700 -0.330 0.000 2.500 62 S HA -0.037 4.438 4.470 0.007 0.000 0.239 62 S C 1.703 176.102 174.600 -0.335 0.000 0.989 62 S CA 1.580 59.521 58.200 -0.432 0.000 0.951 62 S CB -0.240 62.744 63.200 -0.360 0.000 0.759 62 S HN 0.550 nan 8.310 nan 0.000 0.523 63 D N -0.459 119.804 120.400 -0.227 0.000 2.219 63 D HA -0.032 4.613 4.640 0.007 0.000 0.205 63 D C 0.333 176.634 176.300 0.002 0.000 0.970 63 D CA 0.746 54.681 54.000 -0.110 0.000 0.851 63 D CB 0.179 40.935 40.800 -0.072 0.000 0.943 63 D HN 0.481 nan 8.370 nan 0.000 0.488 64 W N 0.848 121.975 121.300 -0.288 0.000 1.896 64 W HA 0.166 4.830 4.660 0.007 0.000 0.302 64 W C -0.555 175.791 176.519 -0.289 0.000 1.016 64 W CA -0.382 56.778 57.345 -0.309 0.000 1.200 64 W CB -0.062 29.190 29.460 -0.347 0.000 1.226 64 W HN -0.189 nan 8.180 nan 0.000 0.308 65 L N 5.671 126.518 121.223 -0.627 0.000 3.858 65 L HA -0.375 3.970 4.340 0.007 0.000 0.425 65 L C 0.929 177.785 176.870 -0.023 0.000 1.177 65 L CA 1.396 56.010 54.840 -0.377 0.000 0.943 65 L CB -2.093 39.789 42.059 -0.294 0.000 1.861 65 L HN 0.566 nan 8.230 nan 0.000 0.985 66 H N -4.098 115.046 119.070 0.123 0.000 2.713 66 H HA -0.194 4.367 4.556 0.008 0.000 0.311 66 H C 0.237 175.717 175.328 0.252 0.000 1.175 66 H CA 0.984 57.144 56.048 0.185 0.000 1.143 66 H CB -1.715 28.127 29.762 0.133 0.000 1.434 66 H HN 0.388 nan 8.280 nan 0.000 0.418 67 Y N 0.559 120.934 120.300 0.124 0.000 2.377 67 Y HA 0.201 4.755 4.550 0.007 0.000 0.330 67 Y C 0.985 176.933 175.900 0.080 0.000 1.108 67 Y CA 0.130 58.297 58.100 0.112 0.000 1.308 67 Y CB 1.156 39.738 38.460 0.203 0.000 1.216 67 Y HN 0.060 nan 8.280 nan 0.000 0.518 68 S N 4.032 119.762 115.700 0.050 0.000 2.442 68 S HA 0.512 4.987 4.470 0.007 0.000 0.297 68 S C -0.829 173.756 174.600 -0.025 0.000 1.131 68 S CA -0.666 57.519 58.200 -0.026 0.000 1.092 68 S CB 0.475 63.518 63.200 -0.261 0.000 0.998 68 S HN 0.751 nan 8.310 nan 0.000 0.478 69 D N 0.171 120.627 120.400 0.093 0.000 2.970 69 D HA 0.175 4.819 4.640 0.007 0.000 0.344 69 D C 0.172 176.628 176.300 0.260 0.000 1.365 69 D CA -0.536 53.539 54.000 0.125 0.000 0.910 69 D CB -0.239 40.684 40.800 0.205 0.000 1.445 69 D HN 0.319 nan 8.370 nan 0.000 0.532 70 T N -3.193 111.489 114.554 0.213 0.000 3.206 70 T HA 0.066 4.421 4.350 0.007 0.000 0.253 70 T C 1.189 175.882 174.700 -0.012 0.000 1.042 70 T CA -0.216 61.918 62.100 0.057 0.000 0.931 70 T CB -0.880 67.895 68.868 -0.155 0.000 1.029 70 T HN 0.401 nan 8.240 nan 0.000 0.564 71 Y N 2.330 122.647 120.300 0.028 0.000 2.062 71 Y HA -0.210 4.344 4.550 0.007 0.000 0.276 71 Y C 1.775 177.683 175.900 0.013 0.000 1.189 71 Y CA 1.533 59.647 58.100 0.023 0.000 1.130 71 Y CB -0.499 37.995 38.460 0.058 0.000 0.959 71 Y HN 0.264 nan 8.280 nan 0.000 0.499 72 L N -0.653 120.601 121.223 0.050 0.000 2.131 72 L HA -0.240 4.105 4.340 0.007 0.000 0.210 72 L C 2.430 179.211 176.870 -0.149 0.000 1.092 72 L CA 1.061 55.883 54.840 -0.031 0.000 0.759 72 L CB -0.540 41.636 42.059 0.195 0.000 0.903 72 L HN 0.331 nan 8.230 nan 0.000 0.435 73 L N -0.650 120.410 121.223 -0.272 0.000 2.056 73 L HA -0.181 4.163 4.340 0.007 0.000 0.207 73 L C 2.525 179.231 176.870 -0.274 0.000 1.078 73 L CA 1.279 55.842 54.840 -0.461 0.000 0.749 73 L CB -0.383 40.934 42.059 -1.237 0.000 0.901 73 L HN 0.243 nan 8.230 nan 0.000 0.433 74 E N -0.084 119.956 120.200 -0.266 0.000 2.028 74 E HA -0.263 4.092 4.350 0.007 0.000 0.191 74 E C 1.708 178.240 176.600 -0.113 0.000 0.988 74 E CA 1.566 57.942 56.400 -0.040 0.000 0.799 74 E CB -0.124 29.567 29.700 -0.014 0.000 0.755 74 E HN 0.390 nan 8.360 nan 0.000 0.447 75 D N -0.211 119.985 120.400 -0.341 0.000 2.178 75 D HA -0.086 4.558 4.640 0.007 0.000 0.201 75 D C 1.855 178.077 176.300 -0.131 0.000 0.980 75 D CA 1.270 55.070 54.000 -0.333 0.000 0.842 75 D CB -0.152 40.216 40.800 -0.720 0.000 0.948 75 D HN 0.189 nan 8.370 nan 0.000 0.472 76 G N -1.342 107.409 108.800 -0.081 0.000 2.813 76 G HA2 0.180 4.145 3.960 0.007 0.000 0.209 76 G HA3 0.180 4.145 3.960 0.007 0.000 0.209 76 G C 1.164 176.091 174.900 0.045 0.000 1.150 76 G CA 0.346 45.464 45.100 0.031 0.000 0.785 76 G HN 0.538 nan 8.290 nan 0.000 0.535 77 G N -0.706 108.123 108.800 0.047 0.000 2.176 77 G HA2 -0.234 3.731 3.960 0.007 0.000 0.252 77 G HA3 -0.234 3.731 3.960 0.007 0.000 0.252 77 G C 0.233 175.215 174.900 0.137 0.000 1.024 77 G CA 0.090 45.242 45.100 0.085 0.000 0.755 77 G HN 0.705 nan 8.290 nan 0.000 0.507 78 V N 1.158 121.185 119.914 0.187 0.000 2.521 78 V HA 0.264 4.389 4.120 0.007 0.000 0.286 78 V C -1.148 175.186 176.094 0.400 0.000 1.034 78 V CA -1.009 61.444 62.300 0.255 0.000 1.045 78 V CB 1.032 32.976 31.823 0.201 0.000 0.974 78 V HN 0.178 nan 8.190 nan 0.000 0.480 79 P HA 0.083 nan 4.420 nan 0.000 0.264 79 P C 0.730 178.069 177.300 0.065 0.000 1.193 79 P CA 0.015 63.192 63.100 0.127 0.000 0.763 79 P CB 0.430 32.177 31.700 0.080 0.000 0.810 80 K N 2.484 122.714 120.400 -0.282 0.000 2.160 80 K HA -0.150 4.174 4.320 0.007 0.000 0.206 80 K C 2.039 178.403 176.600 -0.393 0.000 1.047 80 K CA 1.810 57.581 56.287 -0.859 0.000 0.930 80 K CB -0.681 31.349 32.500 -0.785 0.000 0.720 80 K HN 0.627 nan 8.250 nan 0.000 0.450 81 G N 0.784 109.495 108.800 -0.149 0.000 2.679 81 G HA2 -0.184 3.781 3.960 0.007 0.000 0.212 81 G HA3 -0.184 3.781 3.960 0.007 0.000 0.212 81 G C 0.841 175.768 174.900 0.044 0.000 1.137 81 G CA 0.278 45.349 45.100 -0.048 0.000 0.787 81 G HN 0.360 nan 8.290 nan 0.000 0.534 82 E N -1.061 119.216 120.200 0.129 0.000 2.526 82 E HA 0.071 4.425 4.350 0.007 0.000 0.208 82 E C 1.206 177.973 176.600 0.278 0.000 0.997 82 E CA -0.676 55.833 56.400 0.183 0.000 0.961 82 E CB 0.141 29.950 29.700 0.183 0.000 1.030 82 E HN 0.411 nan 8.360 nan 0.000 0.483 83 W N 1.524 122.817 121.300 -0.011 0.000 2.364 83 W HA -0.157 4.508 4.660 0.008 0.000 0.281 83 W C 2.361 178.818 176.519 -0.103 0.000 1.219 83 W CA 1.603 58.924 57.345 -0.039 0.000 1.220 83 W CB -0.513 28.935 29.460 -0.020 0.000 1.127 83 W HN 0.081 nan 8.180 nan 0.000 0.556 84 S N -2.334 113.443 115.700 0.128 0.000 2.556 84 S HA 0.125 4.600 4.470 0.007 0.000 0.216 84 S C 0.594 175.165 174.600 -0.049 0.000 0.970 84 S CA -0.147 58.046 58.200 -0.012 0.000 0.912 84 S CB -0.408 62.798 63.200 0.012 0.000 0.790 84 S HN -0.120 nan 8.310 nan 0.000 0.504 85 T N 5.167 119.723 114.554 0.004 0.000 2.794 85 T HA 0.369 4.724 4.350 0.007 0.000 0.296 85 T C -2.735 171.925 174.700 -0.066 0.000 0.949 85 T CA -1.086 61.016 62.100 0.005 0.000 1.101 85 T CB 0.927 69.846 68.868 0.085 0.000 0.905 85 T HN 0.142 nan 8.240 nan 0.000 0.516 86 P HA 0.143 nan 4.420 nan 0.000 0.264 86 P C 0.472 177.665 177.300 -0.178 0.000 1.183 86 P CA 0.486 63.378 63.100 -0.346 0.000 0.763 86 P CB 0.219 31.566 31.700 -0.587 0.000 0.807 87 A N 2.576 125.394 122.820 -0.004 0.000 2.829 87 A HA -0.273 4.051 4.320 0.007 0.000 0.267 87 A C 1.976 179.707 177.584 0.245 0.000 1.370 87 A CA 1.637 53.828 52.037 0.257 0.000 0.900 87 A CB -2.698 16.561 19.000 0.432 0.000 1.044 87 A HN 0.620 nan 8.150 nan 0.000 0.691 88 S N -1.297 114.495 115.700 0.153 0.000 2.400 88 S HA -0.140 4.335 4.470 0.007 0.000 0.232 88 S C 1.658 176.329 174.600 0.119 0.000 1.025 88 S CA 1.564 59.856 58.200 0.153 0.000 0.993 88 S CB -0.702 62.573 63.200 0.125 0.000 0.808 88 S HN 1.072 nan 8.310 nan 0.000 0.478 89 V N 1.386 121.347 119.914 0.078 0.000 2.343 89 V HA -0.116 4.009 4.120 0.007 0.000 0.247 89 V C 2.649 178.650 176.094 -0.156 0.000 1.051 89 V CA 1.730 64.002 62.300 -0.046 0.000 1.036 89 V CB -0.621 31.129 31.823 -0.122 0.000 0.654 89 V HN 0.497 nan 8.190 nan 0.000 0.451 90 V N 0.584 120.394 119.914 -0.173 0.000 2.488 90 V HA -0.178 3.947 4.120 0.007 0.000 0.246 90 V C 2.735 178.913 176.094 0.139 0.000 1.046 90 V CA 2.222 64.398 62.300 -0.206 0.000 1.053 90 V CB -0.829 30.960 31.823 -0.057 0.000 0.679 90 V HN 0.823 nan 8.190 nan 0.000 0.458 91 T N -3.194 111.522 114.554 0.271 0.000 2.904 91 T HA -0.169 4.185 4.350 0.007 0.000 0.267 91 T C 1.808 176.687 174.700 0.298 0.000 1.059 91 T CA 1.807 64.151 62.100 0.407 0.000 1.137 91 T CB -0.544 68.575 68.868 0.419 0.000 0.879 91 T HN 0.397 nan 8.240 nan 0.000 0.467 92 T N 1.276 115.953 114.554 0.204 0.000 2.777 92 T HA 0.068 4.423 4.350 0.007 0.000 0.266 92 T C 1.289 176.065 174.700 0.127 0.000 1.040 92 T CA 1.124 63.312 62.100 0.147 0.000 1.141 92 T CB -0.599 68.343 68.868 0.122 0.000 0.868 92 T HN 0.413 nan 8.240 nan 0.000 0.444 93 F N 1.239 121.186 119.950 -0.005 0.000 2.095 93 F HA -0.177 4.355 4.527 0.008 0.000 0.298 93 F C 2.456 178.268 175.800 0.021 0.000 1.104 93 F CA 1.883 59.872 58.000 -0.018 0.000 1.232 93 F CB -0.272 38.660 39.000 -0.114 0.000 0.987 93 F HN 0.215 nan 8.300 nan 0.000 0.475 94 H N -0.028 119.105 119.070 0.105 0.000 2.395 94 H HA -0.074 4.487 4.556 0.008 0.000 0.299 94 H C 1.884 177.134 175.328 -0.131 0.000 1.070 94 H CA 1.956 57.953 56.048 -0.084 0.000 1.356 94 H CB -0.591 29.009 29.762 -0.269 0.000 1.401 94 H HN 0.191 nan 8.280 nan 0.000 0.524 95 D N 0.380 120.753 120.400 -0.046 0.000 2.123 95 D HA -0.132 4.513 4.640 0.007 0.000 0.196 95 D C 2.008 178.228 176.300 -0.134 0.000 0.992 95 D CA 1.123 55.080 54.000 -0.072 0.000 0.833 95 D CB -0.065 40.774 40.800 0.066 0.000 0.954 95 D HN 0.390 nan 8.370 nan 0.000 0.455 96 K N 0.423 120.744 120.400 -0.131 0.000 2.057 96 K HA -0.049 4.275 4.320 0.007 0.000 0.207 96 K C 2.125 178.602 176.600 -0.204 0.000 1.049 96 K CA 1.121 57.313 56.287 -0.159 0.000 0.931 96 K CB -0.074 32.313 32.500 -0.188 0.000 0.714 96 K HN 0.029 nan 8.250 nan 0.000 0.440 97 A N 1.403 124.061 122.820 -0.270 0.000 1.877 97 A HA -0.142 4.183 4.320 0.007 0.000 0.216 97 A C 2.111 179.573 177.584 -0.203 0.000 1.186 97 A CA 1.263 53.162 52.037 -0.230 0.000 0.620 97 A CB -0.666 18.221 19.000 -0.188 0.000 0.822 97 A HN 0.162 nan 8.150 nan 0.000 0.443 98 L N 0.481 121.522 121.223 -0.303 0.000 2.083 98 L HA -0.189 4.156 4.340 0.007 0.000 0.209 98 L C 2.965 179.746 176.870 -0.147 0.000 1.083 98 L CA 1.658 56.341 54.840 -0.260 0.000 0.752 98 L CB -0.537 41.309 42.059 -0.355 0.000 0.899 98 L HN 0.630 nan 8.230 nan 0.000 0.433 99 S N -0.981 114.640 115.700 -0.131 0.000 2.474 99 S HA -0.092 4.382 4.470 0.007 0.000 0.235 99 S C 1.620 176.174 174.600 -0.075 0.000 0.997 99 S CA 0.623 58.772 58.200 -0.086 0.000 0.949 99 S CB -0.103 63.054 63.200 -0.072 0.000 0.766 99 S HN 0.276 nan 8.310 nan 0.000 0.517 100 K N 1.332 121.681 120.400 -0.086 0.000 2.397 100 K HA 0.247 4.572 4.320 0.007 0.000 0.202 100 K C -0.294 176.275 176.600 -0.052 0.000 1.022 100 K CA 0.056 56.303 56.287 -0.067 0.000 1.141 100 K CB -0.585 31.870 32.500 -0.075 0.000 0.857 100 K HN 0.543 nan 8.250 nan 0.000 0.514 101 N N -0.032 118.635 118.700 -0.055 0.000 2.735 101 N HA -0.155 4.590 4.740 0.007 0.000 0.248 101 N C -0.857 174.648 175.510 -0.008 0.000 1.083 101 N CA 0.418 53.447 53.050 -0.034 0.000 0.703 101 N CB -1.605 36.867 38.487 -0.025 0.000 1.005 101 N HN -0.082 nan 8.380 nan 0.000 0.550 102 V N 1.327 121.230 119.914 -0.018 0.000 2.432 102 V HA 0.193 4.318 4.120 0.007 0.000 0.271 102 V C -0.632 175.492 176.094 0.050 0.000 1.046 102 V CA -0.935 61.383 62.300 0.029 0.000 0.945 102 V CB 1.317 33.144 31.823 0.007 0.000 0.992 102 V HN 0.162 nan 8.190 nan 0.000 0.471 103 P HA -0.047 nan 4.420 nan 0.000 0.236 103 P C -0.211 177.136 177.300 0.077 0.000 1.177 103 P CA 0.746 63.936 63.100 0.150 0.000 0.773 103 P CB 0.302 32.181 31.700 0.297 0.000 0.878 104 Y N -0.282 119.987 120.300 -0.051 0.000 2.346 104 Y HA 0.398 4.953 4.550 0.007 0.000 0.332 104 Y C -0.719 175.113 175.900 -0.114 0.000 0.985 104 Y CA -0.470 57.490 58.100 -0.233 0.000 1.112 104 Y CB 1.845 39.945 38.460 -0.600 0.000 1.170 104 Y HN -0.358 nan 8.280 nan 0.000 0.447 105 T N 6.951 121.444 114.554 -0.102 0.000 2.812 105 T HA 0.399 4.753 4.350 0.007 0.000 0.282 105 T C -1.653 172.990 174.700 -0.096 0.000 0.990 105 T CA -0.501 61.618 62.100 0.030 0.000 0.960 105 T CB 1.050 69.925 68.868 0.012 0.000 0.948 105 T HN 0.458 nan 8.240 nan 0.000 0.438 106 L N 5.591 126.824 121.223 0.017 0.000 2.298 106 L HA 0.609 4.953 4.340 0.007 0.000 0.284 106 L C -1.282 175.497 176.870 -0.153 0.000 1.013 106 L CA -0.650 54.088 54.840 -0.170 0.000 0.824 106 L CB 0.521 42.413 42.059 -0.278 0.000 1.221 106 L HN 0.474 nan 8.230 nan 0.000 0.418 107 I N 4.253 124.678 120.570 -0.241 0.000 2.354 107 I HA 0.305 4.479 4.170 0.007 0.000 0.292 107 I C 0.348 176.544 176.117 0.131 0.000 0.989 107 I CA -0.256 61.023 61.300 -0.034 0.000 1.188 107 I CB 1.501 39.440 38.000 -0.102 0.000 1.342 107 I HN 0.555 nan 8.210 nan 0.000 0.457 108 T N 7.342 122.037 114.554 0.235 0.000 2.832 108 T HA 0.488 4.843 4.350 0.007 0.000 0.296 108 T C 0.445 175.347 174.700 0.336 0.000 0.968 108 T CA -0.208 62.019 62.100 0.212 0.000 1.107 108 T CB 0.605 69.526 68.868 0.089 0.000 0.916 108 T HN 0.255 nan 8.240 nan 0.000 0.517 109 L N 2.740 124.134 121.223 0.284 0.000 2.358 109 L HA 0.485 4.829 4.340 0.007 0.000 0.268 109 L C 0.075 177.126 176.870 0.301 0.000 1.032 109 L CA -1.242 53.781 54.840 0.304 0.000 0.805 109 L CB 1.125 43.271 42.059 0.145 0.000 1.253 109 L HN 0.444 nan 8.230 nan 0.000 0.452 110 Q N 0.616 120.616 119.800 0.334 0.000 2.278 110 Q HA 0.489 4.834 4.340 0.007 0.000 0.257 110 Q C 0.016 176.199 176.000 0.304 0.000 0.928 110 Q CA -0.045 55.921 55.803 0.271 0.000 0.932 110 Q CB 1.820 30.704 28.738 0.243 0.000 1.221 110 Q HN 0.681 nan 8.270 nan 0.000 0.434 111 A N 1.586 124.547 122.820 0.234 0.000 2.377 111 A HA 0.428 4.752 4.320 0.007 0.000 0.209 111 A C 1.540 179.068 177.584 -0.094 0.000 1.359 111 A CA 0.544 52.777 52.037 0.327 0.000 1.026 111 A CB 0.010 19.284 19.000 0.457 0.000 1.224 111 A HN 0.668 nan 8.150 nan 0.000 0.528 112 A N -0.641 121.789 122.820 -0.650 0.000 2.024 112 A HA 0.302 4.627 4.320 0.007 0.000 0.220 112 A C 1.959 179.218 177.584 -0.542 0.000 1.164 112 A CA 2.244 53.424 52.037 -1.429 0.000 0.643 112 A CB -0.505 17.514 19.000 -1.634 0.000 0.806 112 A HN 1.755 nan 8.150 nan 0.000 0.451 113 G N -4.085 104.494 108.800 -0.367 0.000 3.006 113 G HA2 -0.001 3.964 3.960 0.007 0.000 0.195 113 G HA3 -0.001 3.964 3.960 0.007 0.000 0.195 113 G C -0.004 174.457 174.900 -0.731 0.000 1.034 113 G CA 0.024 44.864 45.100 -0.433 0.000 0.807 113 G HN 0.487 nan 8.290 nan 0.000 0.469 114 Y N -0.331 119.803 120.300 -0.278 0.000 2.588 114 Y HA 0.652 5.206 4.550 0.006 0.000 0.343 114 Y C 0.007 175.852 175.900 -0.091 0.000 1.065 114 Y CA -0.645 57.334 58.100 -0.201 0.000 1.038 114 Y CB 2.434 40.667 38.460 -0.379 0.000 1.297 114 Y HN 0.612 nan 8.280 nan 0.000 0.467 115 V N -2.038 118.048 119.914 0.287 0.000 3.078 115 V HA 0.646 4.770 4.120 0.007 0.000 0.311 115 V C -0.346 176.035 176.094 0.479 0.000 1.138 115 V CA -1.256 61.235 62.300 0.318 0.000 1.007 115 V CB 1.671 33.571 31.823 0.128 0.000 1.045 115 V HN 0.735 nan 8.190 nan 0.000 0.432 116 S N 1.794 117.715 115.700 0.369 0.000 2.575 116 S HA 0.340 4.814 4.470 0.007 0.000 0.295 116 S C 1.251 175.870 174.600 0.031 0.000 1.267 116 S CA 0.318 58.567 58.200 0.081 0.000 1.074 116 S CB 1.044 64.283 63.200 0.066 0.000 0.829 116 S HN 1.476 nan 8.310 nan 0.000 0.497 117 A N 2.867 125.618 122.820 -0.115 0.000 2.132 117 A HA 0.226 4.551 4.320 0.007 0.000 0.213 117 A C 0.568 178.099 177.584 -0.087 0.000 1.154 117 A CA 0.752 52.744 52.037 -0.074 0.000 0.753 117 A CB -0.203 18.721 19.000 -0.126 0.000 0.826 117 A HN 0.895 nan 8.150 nan 0.000 0.469 118 D N -4.806 115.412 120.400 -0.304 0.000 2.768 118 D HA 0.454 5.099 4.640 0.007 0.000 0.327 118 D C 0.070 175.589 176.300 -1.301 0.000 1.302 118 D CA 0.108 53.660 54.000 -0.748 0.000 0.897 118 D CB 0.459 40.962 40.800 -0.494 0.000 1.420 118 D HN -0.018 nan 8.370 nan 0.000 0.494 119 G N -0.857 106.979 108.800 -1.606 0.000 4.331 119 G HA2 0.137 4.101 3.960 0.007 0.000 0.299 119 G HA3 0.137 4.101 3.960 0.007 0.000 0.299 119 G C -0.187 174.432 174.900 -0.468 0.000 1.158 119 G CA -0.533 43.980 45.100 -0.978 0.000 0.916 119 G HN 0.304 nan 8.290 nan 0.000 0.553 120 N N 1.271 119.712 118.700 -0.431 0.000 2.449 120 N HA 0.230 4.975 4.740 0.007 0.000 0.191 120 N C 1.420 176.758 175.510 -0.287 0.000 1.161 120 N CA 0.975 53.846 53.050 -0.298 0.000 0.863 120 N CB 0.798 39.117 38.487 -0.280 0.000 0.980 120 N HN 0.646 nan 8.380 nan 0.000 0.458 121 G N 0.915 109.521 108.800 -0.322 0.000 2.428 121 G HA2 -0.173 3.792 3.960 0.007 0.000 0.202 121 G HA3 -0.173 3.792 3.960 0.007 0.000 0.202 121 G C -2.886 171.649 174.900 -0.608 0.000 1.247 121 G CA -0.941 43.827 45.100 -0.552 0.000 1.020 121 G HN 0.048 nan 8.290 nan 0.000 0.529 122 P HA 0.340 nan 4.420 nan 0.000 0.262 122 P C -0.049 177.134 177.300 -0.194 0.000 1.182 122 P CA 0.266 63.139 63.100 -0.377 0.000 0.761 122 P CB 0.972 32.504 31.700 -0.281 0.000 0.795 123 V N 4.068 123.944 119.914 -0.063 0.000 2.364 123 V HA 0.130 4.254 4.120 0.007 0.000 0.272 123 V C 1.235 177.322 176.094 -0.011 0.000 1.036 123 V CA -0.222 62.029 62.300 -0.081 0.000 0.880 123 V CB 0.874 32.664 31.823 -0.055 0.000 0.991 123 V HN 0.729 nan 8.190 nan 0.000 0.460 124 S N 3.586 119.257 115.700 -0.048 0.000 2.600 124 S HA 0.093 4.567 4.470 0.007 0.000 0.265 124 S C 0.998 175.573 174.600 -0.041 0.000 1.325 124 S CA -0.006 58.171 58.200 -0.038 0.000 1.002 124 S CB 0.926 64.096 63.200 -0.050 0.000 0.921 124 S HN 0.757 nan 8.310 nan 0.000 0.554 125 Q N 0.013 119.778 119.800 -0.058 0.000 2.224 125 Q HA -0.127 4.217 4.340 0.007 0.000 0.203 125 Q C 1.195 177.163 176.000 -0.053 0.000 0.970 125 Q CA 1.519 57.277 55.803 -0.074 0.000 0.865 125 Q CB -0.159 28.534 28.738 -0.076 0.000 0.922 125 Q HN 0.854 nan 8.270 nan 0.000 0.445 126 E N 0.369 120.542 120.200 -0.045 0.000 2.418 126 E HA -0.096 4.259 4.350 0.007 0.000 0.197 126 E C 0.380 176.960 176.600 -0.034 0.000 1.026 126 E CA 0.668 57.043 56.400 -0.042 0.000 0.862 126 E CB 0.278 29.953 29.700 -0.042 0.000 0.799 126 E HN 0.399 nan 8.360 nan 0.000 0.518 127 E N 0.099 120.287 120.200 -0.020 0.000 2.451 127 E HA 0.090 4.445 4.350 0.007 0.000 0.194 127 E C -0.342 176.335 176.600 0.128 0.000 1.027 127 E CA -0.094 56.311 56.400 0.009 0.000 0.914 127 E CB 0.529 30.203 29.700 -0.045 0.000 1.054 127 E HN 0.009 nan 8.360 nan 0.000 0.461 128 T N 2.067 116.650 114.554 0.048 0.000 2.934 128 T HA 0.095 4.449 4.350 0.007 0.000 0.306 128 T C 0.394 175.022 174.700 -0.118 0.000 1.042 128 T CA -0.095 61.998 62.100 -0.013 0.000 1.145 128 T CB 0.696 69.499 68.868 -0.107 0.000 0.982 128 T HN 0.197 nan 8.240 nan 0.000 0.544 129 A N 6.003 128.546 122.820 -0.462 0.000 2.531 129 A HA 0.381 4.705 4.320 0.007 0.000 0.236 129 A C -1.606 175.579 177.584 -0.665 0.000 1.062 129 A CA -1.022 50.512 52.037 -0.837 0.000 0.760 129 A CB -0.304 17.509 19.000 -1.978 0.000 0.995 129 A HN 0.619 nan 8.150 nan 0.000 0.501 130 P HA 0.424 nan 4.420 nan 0.000 0.282 130 P C -0.469 176.767 177.300 -0.107 0.000 1.249 130 P CA -0.012 62.867 63.100 -0.369 0.000 0.806 130 P CB 1.416 33.050 31.700 -0.110 0.000 0.984 131 S N -0.432 115.280 115.700 0.020 0.000 2.636 131 S HA 0.215 4.690 4.470 0.007 0.000 0.266 131 S C 0.933 175.528 174.600 -0.009 0.000 1.147 131 S CA 0.035 58.246 58.200 0.018 0.000 0.815 131 S CB 0.282 63.505 63.200 0.039 0.000 1.119 131 S HN 0.395 nan 8.310 nan 0.000 0.470 132 S N 0.444 116.103 115.700 -0.068 0.000 2.469 132 S HA -0.060 4.414 4.470 0.007 0.000 0.238 132 S C 1.346 175.838 174.600 -0.179 0.000 0.998 132 S CA 0.375 58.513 58.200 -0.102 0.000 0.957 132 S CB -0.536 62.601 63.200 -0.105 0.000 0.764 132 S HN 0.630 nan 8.310 nan 0.000 0.514 133 R N -0.174 120.152 120.500 -0.290 0.000 2.299 133 R HA 0.241 4.585 4.340 0.007 0.000 0.197 133 R C -0.564 175.287 176.300 -0.748 0.000 0.971 133 R CA 0.121 55.869 56.100 -0.587 0.000 1.030 133 R CB -0.421 29.387 30.300 -0.820 0.000 0.932 133 R HN 0.577 nan 8.270 nan 0.000 0.477 134 W N 0.155 121.396 121.300 -0.098 0.000 2.882 134 W HA 0.423 5.088 4.660 0.007 0.000 0.345 134 W C 0.046 176.556 176.519 -0.015 0.000 1.125 134 W CA -0.927 56.388 57.345 -0.050 0.000 1.167 134 W CB 1.054 30.457 29.460 -0.094 0.000 1.431 134 W HN -0.489 nan 8.180 nan 0.000 0.543 135 K N 1.640 122.226 120.400 0.310 0.000 2.270 135 K HA 0.260 4.585 4.320 0.007 0.000 0.255 135 K C -0.745 175.940 176.600 0.141 0.000 0.936 135 K CA -1.052 55.300 56.287 0.108 0.000 0.809 135 K CB 2.064 34.561 32.500 -0.005 0.000 1.131 135 K HN 0.586 nan 8.250 nan 0.000 0.427 136 E N 2.105 122.275 120.200 -0.049 0.000 2.289 136 E HA 0.153 4.507 4.350 0.007 0.000 0.278 136 E C -0.724 175.737 176.600 -0.231 0.000 1.032 136 E CA -0.506 55.713 56.400 -0.301 0.000 0.854 136 E CB 0.958 30.514 29.700 -0.240 0.000 1.046 136 E HN 0.129 nan 8.360 nan 0.000 0.409 137 V N 5.203 124.906 119.914 -0.351 0.000 2.546 137 V HA 0.226 4.351 4.120 0.007 0.000 0.284 137 V C 0.081 175.996 176.094 -0.298 0.000 1.050 137 V CA -0.065 62.098 62.300 -0.228 0.000 0.981 137 V CB 1.213 32.938 31.823 -0.164 0.000 0.990 137 V HN 0.642 nan 8.190 nan 0.000 0.474 138 K N 3.293 123.574 120.400 -0.197 0.000 2.397 138 K HA 0.437 4.761 4.320 0.007 0.000 0.253 138 K C -0.107 176.541 176.600 0.080 0.000 0.932 138 K CA -0.654 55.535 56.287 -0.163 0.000 0.795 138 K CB 1.683 34.185 32.500 0.003 0.000 1.159 138 K HN 0.392 nan 8.250 nan 0.000 0.424 139 F N 1.156 121.189 119.950 0.138 0.000 2.146 139 F HA -0.011 4.521 4.527 0.009 0.000 0.298 139 F C 0.650 176.556 175.800 0.176 0.000 1.096 139 F CA 0.820 58.903 58.000 0.138 0.000 1.275 139 F CB 0.084 39.139 39.000 0.092 0.000 1.008 139 F HN 0.406 nan 8.300 nan 0.000 0.480 140 E N 0.237 120.640 120.200 0.338 0.000 2.176 140 E HA 0.133 4.488 4.350 0.007 0.000 0.267 140 E C 0.643 177.334 176.600 0.152 0.000 0.893 140 E CA -0.367 56.177 56.400 0.239 0.000 0.761 140 E CB 2.253 32.046 29.700 0.154 0.000 1.133 140 E HN 0.018 nan 8.360 nan 0.000 0.409 141 K N 2.292 122.716 120.400 0.040 0.000 2.057 141 K HA -0.108 4.217 4.320 0.007 0.000 0.206 141 K C 1.074 177.479 176.600 -0.325 0.000 1.050 141 K CA 1.426 57.423 56.287 -0.483 0.000 0.935 141 K CB -0.173 32.033 32.500 -0.490 0.000 0.715 141 K HN 0.840 nan 8.250 nan 0.000 0.439 142 G N -0.185 108.499 108.800 -0.193 0.000 2.153 142 G HA2 -0.256 3.709 3.960 0.007 0.000 0.252 142 G HA3 -0.256 3.709 3.960 0.007 0.000 0.252 142 G C -0.074 174.709 174.900 -0.194 0.000 0.994 142 G CA 0.501 45.503 45.100 -0.164 0.000 0.698 142 G HN 0.727 nan 8.290 nan 0.000 0.521 143 A N -1.152 121.511 122.820 -0.262 0.000 2.609 143 A HA 0.876 5.201 4.320 0.007 0.000 0.291 143 A C -2.878 174.530 177.584 -0.294 0.000 1.096 143 A CA -1.030 50.874 52.037 -0.222 0.000 0.684 143 A CB 0.922 19.818 19.000 -0.172 0.000 1.282 143 A HN 0.133 nan 8.150 nan 0.000 0.412 144 P HA 0.296 nan 4.420 nan 0.000 0.264 144 P C -0.702 176.538 177.300 -0.100 0.000 1.183 144 P CA 0.405 63.374 63.100 -0.218 0.000 0.763 144 P CB -0.065 31.581 31.700 -0.091 0.000 0.807 145 F N 0.886 120.847 119.950 0.019 0.000 2.450 145 F HA 0.324 4.856 4.527 0.008 0.000 0.339 145 F C 1.423 177.285 175.800 0.103 0.000 1.146 145 F CA 0.039 58.081 58.000 0.070 0.000 1.267 145 F CB 0.169 39.222 39.000 0.087 0.000 1.178 145 F HN 0.139 nan 8.300 nan 0.000 0.585 146 S N 1.758 117.692 115.700 0.390 0.000 2.542 146 S HA 0.534 5.009 4.470 0.007 0.000 0.293 146 S C 0.272 175.081 174.600 0.347 0.000 1.089 146 S CA -0.748 57.623 58.200 0.285 0.000 0.961 146 S CB 0.930 64.259 63.200 0.216 0.000 1.062 146 S HN 0.615 nan 8.310 nan 0.000 0.483 147 L N 2.747 124.152 121.223 0.303 0.000 2.558 147 L HA 0.178 4.522 4.340 0.007 0.000 0.225 147 L C 0.840 177.934 176.870 0.374 0.000 1.128 147 L CA 0.472 55.563 54.840 0.419 0.000 0.868 147 L CB -0.185 42.038 42.059 0.272 0.000 1.006 147 L HN 0.831 nan 8.230 nan 0.000 0.454 148 T N -1.931 112.754 114.554 0.219 0.000 3.331 148 T HA 0.354 4.709 4.350 0.007 0.000 0.381 148 T C -2.287 172.440 174.700 0.046 0.000 1.656 148 T CA -1.761 60.399 62.100 0.100 0.000 1.453 148 T CB 0.400 69.315 68.868 0.079 0.000 1.066 148 T HN -0.122 nan 8.240 nan 0.000 0.655 149 P HA 0.113 nan 4.420 nan 0.000 0.266 149 P C -0.473 176.779 177.300 -0.081 0.000 1.193 149 P CA -0.028 63.038 63.100 -0.057 0.000 0.770 149 P CB 0.659 32.147 31.700 -0.353 0.000 0.836 150 D N 1.686 122.089 120.400 0.005 0.000 2.338 150 D HA 0.044 4.688 4.640 0.007 0.000 0.255 150 D C 1.191 177.462 176.300 -0.048 0.000 1.237 150 D CA -0.042 53.959 54.000 0.003 0.000 0.883 150 D CB 0.358 41.200 40.800 0.069 0.000 1.087 150 D HN 0.290 nan 8.370 nan 0.000 0.485 151 T N 0.615 115.118 114.554 -0.086 0.000 3.100 151 T HA 0.014 4.368 4.350 0.007 0.000 0.253 151 T C 0.994 175.658 174.700 -0.061 0.000 1.118 151 T CA 0.175 62.210 62.100 -0.108 0.000 1.058 151 T CB 0.197 68.990 68.868 -0.124 0.000 0.953 151 T HN 0.244 nan 8.240 nan 0.000 0.515 152 E N 2.030 122.211 120.200 -0.032 0.000 2.318 152 E HA 0.088 4.442 4.350 0.007 0.000 0.193 152 E C 0.636 177.227 176.600 -0.014 0.000 0.998 152 E CA 0.336 56.724 56.400 -0.020 0.000 0.859 152 E CB -0.142 29.554 29.700 -0.006 0.000 0.812 152 E HN 0.850 nan 8.360 nan 0.000 0.492 153 D N 0.395 120.799 120.400 0.006 0.000 2.447 153 D HA 0.010 4.654 4.640 0.007 0.000 0.265 153 D C 0.447 176.709 176.300 -0.064 0.000 1.250 153 D CA -0.341 53.673 54.000 0.022 0.000 1.046 153 D CB 0.433 41.311 40.800 0.129 0.000 1.095 153 D HN -0.331 nan 8.370 nan 0.000 0.555 154 D N -1.926 118.374 120.400 -0.166 0.000 2.339 154 D HA 0.055 4.700 4.640 0.007 0.000 0.217 154 D C -0.352 175.542 176.300 -0.677 0.000 1.050 154 D CA 0.267 54.006 54.000 -0.434 0.000 0.856 154 D CB -0.085 40.350 40.800 -0.608 0.000 0.922 154 D HN 0.329 nan 8.370 nan 0.000 0.518 155 Y N -0.514 119.707 120.300 -0.131 0.000 2.570 155 Y HA 0.509 5.064 4.550 0.007 0.000 0.345 155 Y C 0.025 175.658 175.900 -0.446 0.000 1.014 155 Y CA -1.155 56.745 58.100 -0.332 0.000 1.063 155 Y CB 1.991 40.145 38.460 -0.510 0.000 1.272 155 Y HN -0.413 nan 8.280 nan 0.000 0.477 156 V N 2.292 122.015 119.914 -0.319 0.000 2.577 156 V HA 0.365 4.489 4.120 0.007 0.000 0.303 156 V C -1.449 174.523 176.094 -0.203 0.000 1.042 156 V CA -1.215 60.974 62.300 -0.184 0.000 0.872 156 V CB 1.228 33.029 31.823 -0.038 0.000 0.998 156 V HN 0.558 nan 8.190 nan 0.000 0.423 157 Y N 4.319 124.843 120.300 0.373 0.000 2.328 157 Y HA 0.417 4.969 4.550 0.005 0.000 0.337 157 Y C 1.151 177.226 175.900 0.292 0.000 1.008 157 Y CA -1.011 57.277 58.100 0.313 0.000 1.129 157 Y CB 1.596 40.239 38.460 0.304 0.000 1.185 157 Y HN 0.472 nan 8.280 nan 0.000 0.476 158 M N 1.389 121.221 119.600 0.387 0.000 2.200 158 M HA -0.115 4.369 4.480 0.007 0.000 0.265 158 M C 1.468 177.791 176.300 0.038 0.000 1.066 158 M CA 1.183 56.631 55.300 0.247 0.000 1.127 158 M CB -0.729 32.050 32.600 0.297 0.000 1.379 158 M HN 0.792 nan 8.290 nan 0.000 0.420 159 D N -0.242 120.214 120.400 0.094 0.000 2.219 159 D HA -0.198 4.447 4.640 0.007 0.000 0.205 159 D C 1.723 177.733 176.300 -0.484 0.000 0.970 159 D CA 1.115 55.059 54.000 -0.093 0.000 0.851 159 D CB -0.641 40.253 40.800 0.156 0.000 0.943 159 D HN 0.527 nan 8.370 nan 0.000 0.488 160 E N -1.086 118.939 120.200 -0.291 0.000 2.106 160 E HA -0.155 4.199 4.350 0.007 0.000 0.192 160 E C 1.702 177.991 176.600 -0.519 0.000 0.984 160 E CA 0.336 56.455 56.400 -0.467 0.000 0.806 160 E CB -0.217 29.663 29.700 0.300 0.000 0.750 160 E HN 0.178 nan 8.360 nan 0.000 0.458 161 F N 1.135 120.511 119.950 -0.957 0.000 2.075 161 F HA -0.162 4.368 4.527 0.006 0.000 0.297 161 F C 1.977 177.296 175.800 -0.802 0.000 1.113 161 F CA 1.085 58.072 58.000 -1.689 0.000 1.218 161 F CB -0.840 37.270 39.000 -1.483 0.000 0.984 161 F HN -0.109 nan 8.300 nan 0.000 0.472 162 V N 1.281 120.831 119.914 -0.606 0.000 2.407 162 V HA -0.324 3.801 4.120 0.007 0.000 0.248 162 V C 2.545 178.426 176.094 -0.355 0.000 1.055 162 V CA 2.062 64.015 62.300 -0.579 0.000 1.049 162 V CB -1.015 30.421 31.823 -0.645 0.000 0.662 162 V HN 0.501 nan 8.190 nan 0.000 0.455 163 N N -0.454 117.982 118.700 -0.441 0.000 2.104 163 N HA -0.262 4.483 4.740 0.007 0.000 0.190 163 N C 2.035 177.465 175.510 -0.133 0.000 1.024 163 N CA 1.925 54.771 53.050 -0.339 0.000 0.853 163 N CB -0.197 37.873 38.487 -0.695 0.000 1.008 163 N HN 0.602 nan 8.380 nan 0.000 0.424 164 Y N 1.596 121.766 120.300 -0.217 0.000 2.165 164 Y HA -0.119 4.435 4.550 0.007 0.000 0.286 164 Y C 2.324 178.219 175.900 -0.009 0.000 1.155 164 Y CA 1.473 59.550 58.100 -0.038 0.000 1.164 164 Y CB -0.263 38.228 38.460 0.051 0.000 0.978 164 Y HN 0.046 nan 8.280 nan 0.000 0.513 165 L N -1.498 119.799 121.223 0.123 0.000 2.056 165 L HA -0.185 4.159 4.340 0.007 0.000 0.207 165 L C 2.298 179.226 176.870 0.097 0.000 1.078 165 L CA 0.901 55.836 54.840 0.159 0.000 0.749 165 L CB -0.740 41.411 42.059 0.154 0.000 0.901 165 L HN 0.079 nan 8.230 nan 0.000 0.433 166 V N 0.300 120.230 119.914 0.027 0.000 2.427 166 V HA -0.272 3.853 4.120 0.007 0.000 0.248 166 V C 2.341 178.431 176.094 -0.006 0.000 1.051 166 V CA 1.918 64.242 62.300 0.039 0.000 1.048 166 V CB -0.757 31.079 31.823 0.022 0.000 0.666 166 V HN 0.581 nan 8.190 nan 0.000 0.456 167 N N 0.519 119.176 118.700 -0.072 0.000 2.166 167 N HA -0.240 4.505 4.740 0.007 0.000 0.186 167 N C 1.993 177.398 175.510 -0.174 0.000 1.019 167 N CA 1.763 54.748 53.050 -0.108 0.000 0.856 167 N CB 0.016 38.419 38.487 -0.140 0.000 0.993 167 N HN 0.529 nan 8.380 nan 0.000 0.426 168 K N -0.900 119.325 120.400 -0.291 0.000 2.137 168 K HA -0.089 4.236 4.320 0.007 0.000 0.202 168 K C 0.842 177.189 176.600 -0.421 0.000 1.052 168 K CA 0.975 56.989 56.287 -0.455 0.000 0.961 168 K CB 0.063 32.117 32.500 -0.742 0.000 0.741 168 K HN 0.187 nan 8.250 nan 0.000 0.452 169 Y N -0.346 119.954 120.300 0.001 0.000 2.444 169 Y HA 0.323 4.877 4.550 0.007 0.000 0.249 169 Y C 0.670 176.582 175.900 0.020 0.000 1.134 169 Y CA 0.162 58.285 58.100 0.038 0.000 1.261 169 Y CB 1.205 39.725 38.460 0.100 0.000 1.143 169 Y HN 0.245 nan 8.280 nan 0.000 0.523 170 G N 1.357 110.234 108.800 0.128 0.000 2.707 170 G HA2 -0.228 3.737 3.960 0.007 0.000 0.686 170 G HA3 -0.228 3.737 3.960 0.007 0.000 0.686 170 G C -0.547 174.408 174.900 0.092 0.000 1.315 170 G CA -0.637 44.513 45.100 0.084 0.000 0.832 170 G HN 0.485 nan 8.290 nan 0.000 0.573 171 N N -0.280 118.465 118.700 0.076 0.000 2.327 171 N HA 0.627 5.372 4.740 0.007 0.000 0.257 171 N C 1.742 177.287 175.510 0.059 0.000 1.281 171 N CA 0.809 53.921 53.050 0.103 0.000 0.942 171 N CB 0.498 39.099 38.487 0.191 0.000 1.199 171 N HN 1.642 nan 8.380 nan 0.000 0.532 172 A N -0.677 122.197 122.820 0.090 0.000 2.131 172 A HA -0.147 4.177 4.320 0.007 0.000 0.220 172 A C 1.960 179.525 177.584 -0.031 0.000 1.158 172 A CA 1.739 53.786 52.037 0.017 0.000 0.665 172 A CB -1.339 17.700 19.000 0.066 0.000 0.795 172 A HN 0.817 nan 8.150 nan 0.000 0.460 173 S N -0.558 115.076 115.700 -0.110 0.000 2.527 173 S HA 0.033 4.508 4.470 0.007 0.000 0.222 173 S C 1.028 175.530 174.600 -0.163 0.000 0.985 173 S CA 0.692 58.739 58.200 -0.256 0.000 0.921 173 S CB -0.985 61.763 63.200 -0.754 0.000 0.772 173 S HN 0.711 nan 8.310 nan 0.000 0.529 174 T N -0.954 113.540 114.554 -0.099 0.000 2.902 174 T HA 0.497 4.851 4.350 0.007 0.000 0.280 174 T C -1.984 172.700 174.700 -0.026 0.000 0.992 174 T CA -1.653 60.415 62.100 -0.052 0.000 1.015 174 T CB 0.769 69.626 68.868 -0.018 0.000 1.044 174 T HN -0.127 nan 8.240 nan 0.000 0.520 175 P HA -0.040 nan 4.420 nan 0.000 0.218 175 P C 1.328 178.631 177.300 0.005 0.000 1.148 175 P CA 1.201 64.300 63.100 -0.002 0.000 0.822 175 P CB -0.069 31.632 31.700 0.002 0.000 0.784 176 T N -5.476 109.098 114.554 0.033 0.000 3.054 176 T HA 0.321 4.675 4.350 0.007 0.000 0.255 176 T C 1.033 175.815 174.700 0.136 0.000 1.035 176 T CA -0.208 61.933 62.100 0.069 0.000 0.941 176 T CB -0.426 68.516 68.868 0.122 0.000 1.026 176 T HN 0.003 nan 8.240 nan 0.000 0.533 177 G N 1.304 110.139 108.800 0.059 0.000 2.594 177 G HA2 0.523 4.487 3.960 0.007 0.000 0.243 177 G HA3 0.523 4.487 3.960 0.007 0.000 0.243 177 G C -0.277 174.514 174.900 -0.182 0.000 1.229 177 G CA -0.804 44.299 45.100 0.005 0.000 0.843 177 G HN 0.551 nan 8.290 nan 0.000 0.578 178 I N 1.207 121.567 120.570 -0.350 0.000 2.452 178 I HA 0.061 4.236 4.170 0.007 0.000 0.287 178 I C 1.308 177.121 176.117 -0.507 0.000 1.079 178 I CA -0.045 60.884 61.300 -0.618 0.000 1.387 178 I CB 1.400 38.982 38.000 -0.697 0.000 1.404 178 I HN 0.640 nan 8.210 nan 0.000 0.522 179 K N 4.277 124.293 120.400 -0.641 0.000 2.228 179 K HA 0.109 4.434 4.320 0.007 0.000 0.202 179 K C 0.848 177.210 176.600 -0.397 0.000 1.051 179 K CA 0.294 56.206 56.287 -0.625 0.000 0.960 179 K CB 0.208 31.985 32.500 -1.205 0.000 0.743 179 K HN 0.802 nan 8.250 nan 0.000 0.458 180 G N -0.486 108.030 108.800 -0.474 0.000 2.659 180 G HA2 0.530 4.494 3.960 0.007 0.000 0.296 180 G HA3 0.530 4.494 3.960 0.007 0.000 0.296 180 G C -1.853 172.699 174.900 -0.580 0.000 1.369 180 G CA -0.555 44.454 45.100 -0.152 0.000 0.937 180 G HN -0.049 nan 8.290 nan 0.000 0.485 181 Y N -0.146 120.191 120.300 0.062 0.000 2.477 181 Y HA 0.688 5.244 4.550 0.009 0.000 0.347 181 Y C 0.461 176.405 175.900 0.073 0.000 0.981 181 Y CA -0.810 57.288 58.100 -0.004 0.000 1.033 181 Y CB 2.766 41.209 38.460 -0.029 0.000 1.245 181 Y HN 0.559 nan 8.280 nan 0.000 0.455 182 S N 2.479 118.283 115.700 0.174 0.000 2.525 182 S HA 0.563 5.037 4.470 0.007 0.000 0.290 182 S C -0.456 174.261 174.600 0.195 0.000 1.152 182 S CA -0.626 57.684 58.200 0.182 0.000 1.072 182 S CB 0.317 63.577 63.200 0.100 0.000 1.027 182 S HN 0.575 nan 8.310 nan 0.000 0.500 183 I N 4.830 125.515 120.570 0.191 0.000 2.270 183 I HA 0.137 4.311 4.170 0.007 0.000 0.300 183 I C 0.889 177.137 176.117 0.220 0.000 1.186 183 I CA 0.184 61.587 61.300 0.172 0.000 1.431 183 I CB -0.936 37.159 38.000 0.159 0.000 1.485 183 I HN 0.820 nan 8.210 nan 0.000 0.650 184 D N 3.215 123.764 120.400 0.247 0.000 3.439 184 D HA -0.283 4.362 4.640 0.007 0.000 0.238 184 D C -0.437 176.013 176.300 0.250 0.000 1.727 184 D CA 0.856 55.040 54.000 0.306 0.000 1.145 184 D CB -0.048 41.069 40.800 0.528 0.000 0.764 184 D HN 0.560 nan 8.370 nan 0.000 0.938 185 N N 0.833 119.719 118.700 0.310 0.000 2.369 185 N HA 0.141 4.886 4.740 0.007 0.000 0.287 185 N C -1.232 174.354 175.510 0.126 0.000 1.067 185 N CA -0.027 53.148 53.050 0.208 0.000 0.888 185 N CB 1.188 39.813 38.487 0.231 0.000 1.616 185 N HN 0.476 nan 8.380 nan 0.000 0.482 186 E N 1.614 121.781 120.200 -0.055 0.000 2.160 186 E HA -0.159 4.195 4.350 0.007 0.000 0.180 186 E C -1.706 174.632 176.600 -0.437 0.000 1.452 186 E CA -0.075 56.236 56.400 -0.149 0.000 0.683 186 E CB -0.348 29.369 29.700 0.029 0.000 1.072 186 E HN 0.584 nan 8.360 nan 0.000 0.332 187 P HA -0.249 nan 4.420 nan 0.000 0.218 187 P C 1.178 177.837 177.300 -1.068 0.000 1.148 187 P CA 1.865 63.881 63.100 -1.807 0.000 0.822 187 P CB 0.159 30.929 31.700 -1.549 0.000 0.784 188 A N -0.588 121.884 122.820 -0.580 0.000 2.168 188 A HA 0.007 4.331 4.320 0.007 0.000 0.215 188 A C 2.103 179.548 177.584 -0.233 0.000 1.152 188 A CA 0.746 52.570 52.037 -0.355 0.000 0.716 188 A CB -1.126 17.725 19.000 -0.250 0.000 0.794 188 A HN 0.190 nan 8.150 nan 0.000 0.465 189 L N -2.021 119.064 121.223 -0.229 0.000 2.728 189 L HA 0.070 4.414 4.340 0.007 0.000 0.238 189 L C 1.509 178.434 176.870 0.091 0.000 1.143 189 L CA -0.432 54.333 54.840 -0.125 0.000 0.937 189 L CB -0.156 41.779 42.059 -0.205 0.000 1.225 189 L HN 0.473 nan 8.230 nan 0.000 0.507 190 W N 1.158 122.425 121.300 -0.056 0.000 2.338 190 W HA -0.196 4.468 4.660 0.007 0.000 0.304 190 W C 2.806 179.348 176.519 0.039 0.000 1.212 190 W CA 1.502 58.834 57.345 -0.022 0.000 1.264 190 W CB -1.129 28.173 29.460 -0.264 0.000 1.142 190 W HN 0.316 nan 8.180 nan 0.000 0.512 191 S N -1.827 114.033 115.700 0.267 0.000 2.481 191 S HA -0.171 4.303 4.470 0.007 0.000 0.231 191 S C 1.700 176.385 174.600 0.143 0.000 0.996 191 S CA 1.460 59.787 58.200 0.212 0.000 0.942 191 S CB -0.696 62.613 63.200 0.183 0.000 0.768 191 S HN 0.433 nan 8.310 nan 0.000 0.520 192 H N 0.947 120.030 119.070 0.021 0.000 2.406 192 H HA 0.130 4.690 4.556 0.007 0.000 0.304 192 H C 1.506 176.808 175.328 -0.044 0.000 1.042 192 H CA 1.554 57.579 56.048 -0.039 0.000 1.360 192 H CB -0.113 29.580 29.762 -0.115 0.000 1.448 192 H HN 0.422 nan 8.280 nan 0.000 0.553 193 T N 0.441 114.964 114.554 -0.051 0.000 2.937 193 T HA -0.005 4.349 4.350 0.007 0.000 0.260 193 T C 0.468 174.967 174.700 -0.335 0.000 1.051 193 T CA 0.705 62.658 62.100 -0.245 0.000 1.141 193 T CB -0.021 68.731 68.868 -0.195 0.000 0.879 193 T HN 0.436 nan 8.240 nan 0.000 0.459 194 H N 0.634 119.767 119.070 0.104 0.000 2.471 194 H HA 0.224 4.785 4.556 0.008 0.000 0.234 194 H C -1.839 173.505 175.328 0.027 0.000 1.388 194 H CA -1.764 54.338 56.048 0.090 0.000 1.198 194 H CB 0.849 30.638 29.762 0.046 0.000 1.714 194 H HN 0.268 nan 8.280 nan 0.000 0.536 195 P HA -0.136 nan 4.420 nan 0.000 0.222 195 P C 1.392 178.635 177.300 -0.096 0.000 1.147 195 P CA 0.776 63.869 63.100 -0.011 0.000 0.790 195 P CB 0.439 32.101 31.700 -0.063 0.000 0.780 196 R N -0.727 119.702 120.500 -0.119 0.000 2.276 196 R HA 0.184 4.528 4.340 0.007 0.000 0.203 196 R C 2.218 178.291 176.300 -0.379 0.000 1.017 196 R CA 0.460 56.485 56.100 -0.124 0.000 1.010 196 R CB -0.551 29.816 30.300 0.112 0.000 0.900 196 R HN 0.374 nan 8.270 nan 0.000 0.469 197 I N -1.309 119.014 120.570 -0.412 0.000 3.039 197 I HA -0.011 4.164 4.170 0.007 0.000 0.270 197 I C 0.793 176.727 176.117 -0.305 0.000 1.150 197 I CA 0.387 61.294 61.300 -0.654 0.000 1.448 197 I CB 0.300 37.953 38.000 -0.579 0.000 1.197 197 I HN 0.058 nan 8.210 nan 0.000 0.450 198 H N 2.566 121.502 119.070 -0.222 0.000 2.538 198 H HA 0.229 4.790 4.556 0.008 0.000 0.239 198 H C -2.152 173.167 175.328 -0.015 0.000 1.401 198 H CA -1.688 54.299 56.048 -0.102 0.000 1.499 198 H CB 1.188 30.892 29.762 -0.097 0.000 1.624 198 H HN -0.026 nan 8.280 nan 0.000 0.524 199 P HA -0.103 nan 4.420 nan 0.000 0.218 199 P C 0.021 177.366 177.300 0.075 0.000 1.148 199 P CA 0.712 63.821 63.100 0.015 0.000 0.822 199 P CB 0.693 32.356 31.700 -0.062 0.000 0.784 200 D N 0.914 121.346 120.400 0.053 0.000 2.304 200 D HA 0.102 4.747 4.640 0.007 0.000 0.247 200 D C 0.417 176.876 176.300 0.265 0.000 1.089 200 D CA -0.185 53.873 54.000 0.096 0.000 0.910 200 D CB 0.176 40.985 40.800 0.014 0.000 1.199 200 D HN -0.038 nan 8.370 nan 0.000 0.426 201 N N 0.484 119.285 118.700 0.168 0.000 2.468 201 N HA 0.010 4.755 4.740 0.007 0.000 0.265 201 N C -0.039 175.584 175.510 0.189 0.000 1.199 201 N CA -0.170 52.967 53.050 0.144 0.000 0.928 201 N CB 0.860 39.379 38.487 0.054 0.000 1.059 201 N HN 0.165 nan 8.380 nan 0.000 0.467 202 V N 2.738 122.747 119.914 0.159 0.000 2.694 202 V HA -0.005 4.119 4.120 0.007 0.000 0.306 202 V C 0.778 176.902 176.094 0.050 0.000 1.054 202 V CA 0.206 62.596 62.300 0.151 0.000 1.161 202 V CB 0.310 32.069 31.823 -0.107 0.000 0.916 202 V HN 0.874 nan 8.190 nan 0.000 0.490 203 T N 3.989 118.610 114.554 0.112 0.000 2.934 203 T HA 0.639 4.993 4.350 0.007 0.000 0.283 203 T C 1.090 175.834 174.700 0.074 0.000 1.005 203 T CA -0.153 61.994 62.100 0.078 0.000 1.041 203 T CB 1.672 70.611 68.868 0.119 0.000 1.042 203 T HN 1.005 nan 8.240 nan 0.000 0.505 204 A N 1.349 124.216 122.820 0.078 0.000 1.902 204 A HA -0.045 4.279 4.320 0.007 0.000 0.217 204 A C 2.323 180.105 177.584 0.330 0.000 1.181 204 A CA 1.352 53.502 52.037 0.188 0.000 0.623 204 A CB -0.785 18.283 19.000 0.114 0.000 0.818 204 A HN 0.922 nan 8.150 nan 0.000 0.443 205 K N -0.622 119.937 120.400 0.265 0.000 2.057 205 K HA -0.184 4.141 4.320 0.007 0.000 0.207 205 K C 2.152 178.894 176.600 0.235 0.000 1.049 205 K CA 1.494 57.940 56.287 0.265 0.000 0.931 205 K CB -0.156 32.465 32.500 0.200 0.000 0.714 205 K HN 0.719 nan 8.250 nan 0.000 0.440 206 E N 1.009 121.340 120.200 0.219 0.000 2.051 206 E HA -0.224 4.131 4.350 0.007 0.000 0.192 206 E C 2.064 178.829 176.600 0.275 0.000 0.991 206 E CA 0.904 57.448 56.400 0.241 0.000 0.799 206 E CB 0.014 29.876 29.700 0.271 0.000 0.748 206 E HN 0.088 nan 8.360 nan 0.000 0.449 207 L N 1.075 122.451 121.223 0.256 0.000 2.046 207 L HA -0.182 4.162 4.340 0.007 0.000 0.208 207 L C 2.171 179.220 176.870 0.297 0.000 1.077 207 L CA 1.425 56.419 54.840 0.256 0.000 0.747 207 L CB -0.447 41.715 42.059 0.171 0.000 0.896 207 L HN 0.260 nan 8.230 nan 0.000 0.432 208 I N -0.253 120.499 120.570 0.304 0.000 2.179 208 I HA -0.251 3.924 4.170 0.007 0.000 0.242 208 I C 2.491 178.697 176.117 0.149 0.000 1.088 208 I CA 1.298 62.719 61.300 0.202 0.000 1.357 208 I CB -1.263 36.828 38.000 0.152 0.000 1.051 208 I HN 0.410 nan 8.210 nan 0.000 0.409 209 E N 0.806 121.112 120.200 0.176 0.000 2.058 209 E HA -0.241 4.114 4.350 0.007 0.000 0.194 209 E C 2.176 178.901 176.600 0.209 0.000 0.997 209 E CA 1.290 57.789 56.400 0.165 0.000 0.801 209 E CB -0.113 29.690 29.700 0.172 0.000 0.746 209 E HN 0.484 nan 8.360 nan 0.000 0.450 210 K N 0.417 120.983 120.400 0.278 0.000 2.097 210 K HA -0.053 4.271 4.320 0.007 0.000 0.205 210 K C 2.417 179.105 176.600 0.146 0.000 1.050 210 K CA 1.117 57.631 56.287 0.378 0.000 0.938 210 K CB -0.015 32.773 32.500 0.480 0.000 0.718 210 K HN -0.062 nan 8.250 nan 0.000 0.442 211 S N 0.717 116.502 115.700 0.141 0.000 2.368 211 S HA -0.105 4.369 4.470 0.007 0.000 0.225 211 S C 2.111 176.706 174.600 -0.008 0.000 1.030 211 S CA 1.090 59.331 58.200 0.069 0.000 0.999 211 S CB -0.152 63.138 63.200 0.150 0.000 0.844 211 S HN 0.035 nan 8.310 nan 0.000 0.459 212 V N 1.940 121.862 119.914 0.012 0.000 2.307 212 V HA -0.159 3.965 4.120 0.007 0.000 0.245 212 V C 2.647 178.741 176.094 -0.001 0.000 1.045 212 V CA 1.659 63.955 62.300 -0.007 0.000 1.024 212 V CB -1.186 30.637 31.823 0.001 0.000 0.651 212 V HN 0.530 nan 8.190 nan 0.000 0.449 213 A N -0.183 122.665 122.820 0.048 0.000 1.902 213 A HA -0.193 4.131 4.320 0.007 0.000 0.217 213 A C 2.155 179.708 177.584 -0.053 0.000 1.181 213 A CA 2.099 54.198 52.037 0.104 0.000 0.623 213 A CB -0.583 18.621 19.000 0.340 0.000 0.818 213 A HN 0.441 nan 8.150 nan 0.000 0.443 214 L N -0.316 120.651 121.223 -0.426 0.000 2.056 214 L HA -0.054 4.290 4.340 0.007 0.000 0.207 214 L C 2.572 179.284 176.870 -0.262 0.000 1.078 214 L CA 2.481 56.911 54.840 -0.683 0.000 0.749 214 L CB -0.838 40.586 42.059 -1.059 0.000 0.901 214 L HN 0.348 nan 8.230 nan 0.000 0.433 215 S N -0.699 114.909 115.700 -0.154 0.000 2.359 215 S HA -0.242 4.233 4.470 0.007 0.000 0.224 215 S C 2.085 176.655 174.600 -0.049 0.000 1.035 215 S CA 1.670 59.829 58.200 -0.069 0.000 1.018 215 S CB -0.188 62.992 63.200 -0.032 0.000 0.876 215 S HN 0.534 nan 8.310 nan 0.000 0.448 216 K N 0.817 121.196 120.400 -0.034 0.000 2.032 216 K HA -0.063 4.261 4.320 0.007 0.000 0.209 216 K C 2.432 179.032 176.600 -0.000 0.000 1.048 216 K CA 1.287 57.569 56.287 -0.009 0.000 0.927 216 K CB -0.453 32.054 32.500 0.012 0.000 0.712 216 K HN 0.443 nan 8.250 nan 0.000 0.441 217 A N 0.986 123.811 122.820 0.008 0.000 1.883 217 A HA -0.149 4.175 4.320 0.007 0.000 0.217 217 A C 2.398 179.977 177.584 -0.008 0.000 1.186 217 A CA 1.648 53.709 52.037 0.041 0.000 0.624 217 A CB -0.736 18.321 19.000 0.095 0.000 0.822 217 A HN 0.087 nan 8.150 nan 0.000 0.444 218 V N 0.036 119.903 119.914 -0.079 0.000 2.307 218 V HA -0.245 3.879 4.120 0.007 0.000 0.245 218 V C 2.349 178.394 176.094 -0.082 0.000 1.045 218 V CA 2.324 64.536 62.300 -0.147 0.000 1.024 218 V CB -0.648 31.054 31.823 -0.201 0.000 0.651 218 V HN 0.543 nan 8.190 nan 0.000 0.449 219 K N -0.214 120.160 120.400 -0.044 0.000 2.362 219 K HA -0.096 4.229 4.320 0.007 0.000 0.200 219 K C 2.095 178.675 176.600 -0.034 0.000 1.046 219 K CA 0.749 57.015 56.287 -0.036 0.000 0.952 219 K CB -0.104 32.376 32.500 -0.034 0.000 0.753 219 K HN 0.422 nan 8.250 nan 0.000 0.466 220 K N 0.320 120.715 120.400 -0.008 0.000 2.155 220 K HA -0.050 4.274 4.320 0.007 0.000 0.203 220 K C 1.869 178.492 176.600 0.038 0.000 1.052 220 K CA 0.850 57.146 56.287 0.015 0.000 0.948 220 K CB 0.233 32.757 32.500 0.039 0.000 0.728 220 K HN -0.037 nan 8.250 nan 0.000 0.448 221 V N 0.635 120.570 119.914 0.036 0.000 2.426 221 V HA -0.068 4.056 4.120 0.007 0.000 0.242 221 V C 0.549 176.657 176.094 0.023 0.000 1.036 221 V CA 1.012 63.340 62.300 0.047 0.000 1.044 221 V CB 0.033 31.838 31.823 -0.031 0.000 0.688 221 V HN 0.224 nan 8.190 nan 0.000 0.462 222 D N 0.089 120.489 120.400 0.000 0.000 2.375 222 D HA 0.237 4.882 4.640 0.007 0.000 0.259 222 D C -1.991 174.299 176.300 -0.016 0.000 1.235 222 D CA -1.982 52.044 54.000 0.042 0.000 0.924 222 D CB 1.967 42.827 40.800 0.099 0.000 1.143 222 D HN 0.120 nan 8.370 nan 0.000 0.529 223 P HA -0.103 nan 4.420 nan 0.000 0.228 223 P C 0.623 177.703 177.300 -0.366 0.000 1.151 223 P CA 0.638 63.556 63.100 -0.304 0.000 0.770 223 P CB 0.122 31.553 31.700 -0.449 0.000 0.786 224 Y N -0.033 120.292 120.300 0.041 0.000 2.500 224 Y HA 0.374 4.929 4.550 0.008 0.000 0.270 224 Y C 1.702 177.635 175.900 0.055 0.000 1.134 224 Y CA -0.486 57.639 58.100 0.041 0.000 1.293 224 Y CB -0.732 37.747 38.460 0.032 0.000 1.063 224 Y HN -0.106 nan 8.280 nan 0.000 0.534 225 A N 1.086 124.018 122.820 0.186 0.000 2.425 225 A HA 0.209 4.533 4.320 0.007 0.000 0.249 225 A C 0.083 177.780 177.584 0.189 0.000 1.084 225 A CA -0.365 51.792 52.037 0.199 0.000 0.781 225 A CB 0.065 19.258 19.000 0.322 0.000 1.019 225 A HN 0.377 nan 8.150 nan 0.000 0.490 226 E N 1.294 121.633 120.200 0.231 0.000 2.216 226 E HA 0.367 4.721 4.350 0.007 0.000 0.279 226 E C -0.796 176.017 176.600 0.354 0.000 0.997 226 E CA -0.549 55.996 56.400 0.242 0.000 0.817 226 E CB 1.335 31.221 29.700 0.310 0.000 1.096 226 E HN 0.450 nan 8.360 nan 0.000 0.393 227 I N 3.592 124.292 120.570 0.216 0.000 2.336 227 I HA 0.260 4.434 4.170 0.007 0.000 0.292 227 I C -0.495 175.758 176.117 0.226 0.000 0.991 227 I CA -0.371 61.087 61.300 0.263 0.000 1.227 227 I CB 0.210 38.288 38.000 0.129 0.000 1.366 227 I HN 0.421 nan 8.210 nan 0.000 0.466 228 F N 3.704 123.710 119.950 0.093 0.000 2.443 228 F HA 0.751 5.282 4.527 0.007 0.000 0.335 228 F C 0.729 176.580 175.800 0.084 0.000 1.104 228 F CA -0.568 57.479 58.000 0.077 0.000 1.013 228 F CB 2.099 41.149 39.000 0.082 0.000 1.136 228 F HN 0.481 nan 8.300 nan 0.000 0.470 229 G N 2.597 111.528 108.800 0.219 0.000 2.632 229 G HA2 0.494 4.459 3.960 0.007 0.000 0.292 229 G HA3 0.494 4.459 3.960 0.007 0.000 0.292 229 G C -3.057 171.797 174.900 -0.076 0.000 1.465 229 G CA -1.147 44.042 45.100 0.149 0.000 0.824 229 G HN 0.225 nan 8.290 nan 0.000 0.509 230 P HA 0.313 nan 4.420 nan 0.000 0.268 230 P C 0.767 177.914 177.300 -0.256 0.000 1.329 230 P CA 0.732 63.616 63.100 -0.360 0.000 0.899 230 P CB 1.068 32.381 31.700 -0.644 0.000 1.378 231 A N -0.571 122.109 122.820 -0.234 0.000 2.739 231 A HA -0.194 4.131 4.320 0.007 0.000 0.296 231 A C 0.141 177.395 177.584 -0.549 0.000 1.488 231 A CA 0.239 52.073 52.037 -0.337 0.000 0.746 231 A CB -2.522 16.401 19.000 -0.130 0.000 1.047 231 A HN 0.232 nan 8.150 nan 0.000 0.477 232 L N -0.363 120.606 121.223 -0.422 0.000 2.490 232 L HA 0.172 4.517 4.340 0.007 0.000 0.274 232 L C 1.786 178.550 176.870 -0.176 0.000 1.201 232 L CA 0.295 54.969 54.840 -0.277 0.000 0.869 232 L CB 0.226 42.168 42.059 -0.195 0.000 1.123 232 L HN 0.724 nan 8.230 nan 0.000 0.484 233 Y N 2.022 122.260 120.300 -0.103 0.000 2.293 233 Y HA 0.279 4.833 4.550 0.007 0.000 0.291 233 Y C 0.856 176.881 175.900 0.209 0.000 1.137 233 Y CA 0.439 58.589 58.100 0.083 0.000 1.202 233 Y CB -0.025 38.448 38.460 0.022 0.000 0.990 233 Y HN 0.515 nan 8.280 nan 0.000 0.537 234 G N -1.734 106.612 108.800 -0.756 0.000 2.430 234 G HA2 0.120 4.084 3.960 0.007 0.000 0.300 234 G HA3 0.120 4.084 3.960 0.007 0.000 0.300 234 G C -0.631 173.643 174.900 -1.044 0.000 1.330 234 G CA -0.432 44.248 45.100 -0.701 0.000 0.813 234 G HN 0.190 nan 8.290 nan 0.000 0.487 235 F N 1.303 120.678 119.950 -0.959 0.000 2.115 235 F HA -0.067 4.464 4.527 0.008 0.000 0.300 235 F C 2.831 178.425 175.800 -0.343 0.000 1.092 235 F CA 3.212 60.724 58.000 -0.814 0.000 1.245 235 F CB -0.019 38.713 39.000 -0.446 0.000 0.995 235 F HN 0.508 nan 8.300 nan 0.000 0.481 236 A N -0.189 122.624 122.820 -0.012 0.000 1.978 236 A HA -0.091 4.234 4.320 0.007 0.000 0.220 236 A C 2.316 179.758 177.584 -0.237 0.000 1.170 236 A CA 1.727 53.768 52.037 0.007 0.000 0.636 236 A CB -1.398 17.651 19.000 0.082 0.000 0.810 236 A HN 0.482 nan 8.150 nan 0.000 0.448 237 A N -1.452 121.132 122.820 -0.392 0.000 1.930 237 A HA 0.076 4.400 4.320 0.007 0.000 0.215 237 A C 2.010 179.408 177.584 -0.311 0.000 1.176 237 A CA 1.183 53.007 52.037 -0.355 0.000 0.632 237 A CB -0.635 18.175 19.000 -0.315 0.000 0.819 237 A HN 0.511 nan 8.150 nan 0.000 0.445 238 Y N 0.081 120.063 120.300 -0.530 0.000 2.224 238 Y HA -0.139 4.415 4.550 0.007 0.000 0.289 238 Y C 2.370 177.949 175.900 -0.535 0.000 1.146 238 Y CA 1.044 58.786 58.100 -0.596 0.000 1.182 238 Y CB -0.798 37.216 38.460 -0.743 0.000 0.983 238 Y HN 0.546 nan 8.280 nan 0.000 0.524 239 E N -0.422 119.555 120.200 -0.372 0.000 2.060 239 E HA -0.101 4.254 4.350 0.007 0.000 0.189 239 E C 1.008 177.443 176.600 -0.275 0.000 0.974 239 E CA 1.731 58.009 56.400 -0.204 0.000 0.808 239 E CB 0.146 29.731 29.700 -0.192 0.000 0.768 239 E HN 0.442 nan 8.360 nan 0.000 0.453 240 T N -1.954 112.318 114.554 -0.471 0.000 3.332 240 T HA 0.164 4.519 4.350 0.007 0.000 0.304 240 T C 0.455 174.611 174.700 -0.907 0.000 0.971 240 T CA -0.215 61.355 62.100 -0.883 0.000 0.954 240 T CB 0.391 69.032 68.868 -0.378 0.000 1.175 240 T HN 0.143 nan 8.240 nan 0.000 0.519 241 L N 1.271 121.973 121.223 -0.869 0.000 3.660 241 L HA -0.201 4.143 4.340 0.007 0.000 0.440 241 L C 0.328 176.907 176.870 -0.485 0.000 1.262 241 L CA 1.519 55.827 54.840 -0.886 0.000 0.837 241 L CB -1.879 39.376 42.059 -1.339 0.000 1.689 241 L HN 0.845 nan 8.230 nan 0.000 0.890 242 Q N 0.389 120.001 119.800 -0.313 0.000 2.460 242 Q HA -0.212 4.132 4.340 0.007 0.000 0.311 242 Q C 0.650 176.559 176.000 -0.151 0.000 1.396 242 Q CA 1.211 56.920 55.803 -0.157 0.000 0.838 242 Q CB -1.339 27.344 28.738 -0.092 0.000 1.140 242 Q HN 1.014 nan 8.270 nan 0.000 0.415 243 S N -2.389 113.220 115.700 -0.153 0.000 3.631 243 S HA -0.208 4.266 4.470 0.007 0.000 0.366 243 S C 0.419 174.992 174.600 -0.046 0.000 0.993 243 S CA 0.491 58.653 58.200 -0.062 0.000 1.167 243 S CB -1.713 61.466 63.200 -0.034 0.000 0.909 243 S HN 1.306 nan 8.310 nan 0.000 0.478 244 A N 1.035 123.790 122.820 -0.109 0.000 2.587 244 A HA 0.329 4.654 4.320 0.007 0.000 0.235 244 A C -0.233 177.380 177.584 0.049 0.000 1.044 244 A CA -0.433 51.565 52.037 -0.065 0.000 0.754 244 A CB -0.018 18.896 19.000 -0.144 0.000 0.968 244 A HN 0.316 nan 8.150 nan 0.000 0.509 245 P HA -0.169 nan 4.420 nan 0.000 0.217 245 P C 0.478 177.825 177.300 0.079 0.000 1.148 245 P CA 1.856 64.991 63.100 0.058 0.000 0.828 245 P CB 0.100 31.831 31.700 0.051 0.000 0.783 246 D N -3.116 117.344 120.400 0.099 0.000 2.402 246 D HA -0.069 4.575 4.640 0.007 0.000 0.216 246 D C 1.441 177.821 176.300 0.133 0.000 1.128 246 D CA -0.443 53.616 54.000 0.099 0.000 0.833 246 D CB -1.415 39.442 40.800 0.095 0.000 0.971 246 D HN 0.320 nan 8.370 nan 0.000 0.503 247 W N 1.806 123.071 121.300 -0.058 0.000 2.392 247 W HA -0.050 4.614 4.660 0.006 0.000 0.279 247 W C 1.576 178.088 176.519 -0.012 0.000 1.225 247 W CA 1.399 58.702 57.345 -0.069 0.000 1.233 247 W CB 0.076 29.494 29.460 -0.070 0.000 1.122 247 W HN 0.140 nan 8.180 nan 0.000 0.561 248 G N 0.203 108.975 108.800 -0.047 0.000 2.432 248 G HA2 -0.319 3.646 3.960 0.007 0.000 0.219 248 G HA3 -0.319 3.646 3.960 0.007 0.000 0.219 248 G C 1.430 176.231 174.900 -0.164 0.000 1.135 248 G CA 1.918 46.940 45.100 -0.129 0.000 0.767 248 G HN 0.387 nan 8.290 nan 0.000 0.550 249 T N -1.973 112.516 114.554 -0.110 0.000 3.004 249 T HA 0.123 4.477 4.350 0.007 0.000 0.243 249 T C 1.953 176.599 174.700 -0.090 0.000 1.020 249 T CA 0.827 62.884 62.100 -0.072 0.000 1.145 249 T CB -0.027 68.837 68.868 -0.006 0.000 0.876 249 T HN 0.068 nan 8.240 nan 0.000 0.449 250 E N 1.857 122.001 120.200 -0.093 0.000 2.153 250 E HA 0.012 4.366 4.350 0.007 0.000 0.194 250 E C 2.294 178.739 176.600 -0.259 0.000 0.988 250 E CA 1.260 57.627 56.400 -0.055 0.000 0.811 250 E CB -0.791 28.863 29.700 -0.076 0.000 0.746 250 E HN 0.688 nan 8.360 nan 0.000 0.466 251 G N 1.089 109.361 108.800 -0.880 0.000 2.920 251 G HA2 -0.126 3.839 3.960 0.007 0.000 0.208 251 G HA3 -0.126 3.839 3.960 0.007 0.000 0.208 251 G C 0.510 175.135 174.900 -0.458 0.000 1.159 251 G CA -0.321 43.913 45.100 -1.443 0.000 0.784 251 G HN 0.168 nan 8.290 nan 0.000 0.535 252 E N 0.308 120.368 120.200 -0.233 0.000 2.480 252 E HA 0.330 4.685 4.350 0.007 0.000 0.258 252 E C 1.437 177.977 176.600 -0.099 0.000 0.984 252 E CA 0.590 56.917 56.400 -0.123 0.000 0.930 252 E CB -0.114 29.538 29.700 -0.080 0.000 0.936 252 E HN 0.248 nan 8.360 nan 0.000 0.466 253 G N 3.556 112.293 108.800 -0.105 0.000 2.199 253 G HA2 -0.293 3.672 3.960 0.007 0.000 0.254 253 G HA3 -0.293 3.672 3.960 0.007 0.000 0.254 253 G C -0.566 174.201 174.900 -0.223 0.000 0.982 253 G CA 0.278 45.269 45.100 -0.182 0.000 0.632 253 G HN 0.529 nan 8.290 nan 0.000 0.529 254 Y N -0.309 120.038 120.300 0.079 0.000 2.341 254 Y HA 0.645 5.200 4.550 0.007 0.000 0.337 254 Y C 1.409 177.500 175.900 0.319 0.000 1.014 254 Y CA -0.595 57.623 58.100 0.196 0.000 1.111 254 Y CB 1.383 39.993 38.460 0.249 0.000 1.194 254 Y HN 0.034 nan 8.280 nan 0.000 0.462 255 R N 2.283 123.106 120.500 0.538 0.000 2.096 255 R HA -0.080 4.265 4.340 0.007 0.000 0.235 255 R C -0.664 176.086 176.300 0.750 0.000 1.127 255 R CA 1.491 57.897 56.100 0.510 0.000 0.968 255 R CB 0.195 30.707 30.300 0.354 0.000 0.861 255 R HN 0.745 nan 8.270 nan 0.000 0.440 256 W N -3.695 117.920 121.300 0.524 0.000 2.989 256 W HA 0.152 4.817 4.660 0.008 0.000 0.344 256 W C -0.349 176.351 176.519 0.301 0.000 1.233 256 W CA -2.173 55.409 57.345 0.394 0.000 1.187 256 W CB -0.724 28.810 29.460 0.123 0.000 1.443 256 W HN -0.181 nan 8.180 nan 0.000 0.573 257 F N 2.274 122.141 119.950 -0.137 0.000 2.202 257 F HA -0.142 4.389 4.527 0.006 0.000 0.301 257 F C 1.866 177.446 175.800 -0.368 0.000 1.082 257 F CA 2.022 59.707 58.000 -0.526 0.000 1.313 257 F CB 0.002 38.447 39.000 -0.926 0.000 1.024 257 F HN 0.135 nan 8.300 nan 0.000 0.495 258 I N 0.711 120.796 120.570 -0.808 0.000 2.151 258 I HA -0.339 3.835 4.170 0.007 0.000 0.243 258 I C 2.044 177.817 176.117 -0.573 0.000 1.080 258 I CA 1.704 62.435 61.300 -0.949 0.000 1.339 258 I CB -1.425 35.562 38.000 -1.687 0.000 1.039 258 I HN 0.169 nan 8.210 nan 0.000 0.409 259 D N -0.449 119.734 120.400 -0.362 0.000 2.117 259 D HA -0.228 4.417 4.640 0.007 0.000 0.197 259 D C 2.104 178.077 176.300 -0.545 0.000 0.987 259 D CA 1.120 54.932 54.000 -0.313 0.000 0.829 259 D CB -0.472 40.262 40.800 -0.110 0.000 0.961 259 D HN 0.428 nan 8.370 nan 0.000 0.460 260 Y N 0.150 119.995 120.300 -0.757 0.000 2.145 260 Y HA -0.316 4.237 4.550 0.006 0.000 0.286 260 Y C 2.360 177.836 175.900 -0.706 0.000 1.145 260 Y CA 1.462 58.901 58.100 -1.101 0.000 1.148 260 Y CB -0.466 37.556 38.460 -0.731 0.000 0.981 260 Y HN -0.053 nan 8.280 nan 0.000 0.507 261 Y N 0.448 120.271 120.300 -0.795 0.000 2.097 261 Y HA -0.287 4.268 4.550 0.007 0.000 0.282 261 Y C 2.130 177.785 175.900 -0.408 0.000 1.152 261 Y CA 2.138 59.834 58.100 -0.674 0.000 1.136 261 Y CB -0.650 37.326 38.460 -0.807 0.000 0.975 261 Y HN 0.172 nan 8.280 nan 0.000 0.498 262 L N -0.229 120.847 121.223 -0.245 0.000 2.017 262 L HA -0.236 4.108 4.340 0.007 0.000 0.208 262 L C 2.274 179.064 176.870 -0.133 0.000 1.073 262 L CA 1.873 56.660 54.840 -0.089 0.000 0.745 262 L CB -0.714 41.395 42.059 0.083 0.000 0.894 262 L HN 0.207 nan 8.230 nan 0.000 0.432 263 D N -0.121 120.165 120.400 -0.190 0.000 2.097 263 D HA -0.185 4.459 4.640 0.007 0.000 0.195 263 D C 2.152 178.287 176.300 -0.275 0.000 0.989 263 D CA 1.224 55.154 54.000 -0.116 0.000 0.827 263 D CB 0.180 40.989 40.800 0.014 0.000 0.966 263 D HN -0.027 nan 8.370 nan 0.000 0.456 264 K N -0.319 119.800 120.400 -0.468 0.000 2.155 264 K HA -0.018 4.307 4.320 0.007 0.000 0.203 264 K C 1.990 178.368 176.600 -0.370 0.000 1.052 264 K CA 0.525 56.539 56.287 -0.455 0.000 0.948 264 K CB -0.287 31.814 32.500 -0.665 0.000 0.728 264 K HN 0.310 nan 8.250 nan 0.000 0.448 265 M N 0.827 120.174 119.600 -0.422 0.000 2.200 265 M HA -0.065 4.420 4.480 0.007 0.000 0.265 265 M C 2.064 178.177 176.300 -0.311 0.000 1.066 265 M CA 1.283 56.387 55.300 -0.326 0.000 1.127 265 M CB -0.648 31.734 32.600 -0.364 0.000 1.379 265 M HN 0.086 nan 8.290 nan 0.000 0.420 266 K N 0.553 120.618 120.400 -0.558 0.000 2.057 266 K HA -0.180 4.144 4.320 0.007 0.000 0.206 266 K C 2.127 178.446 176.600 -0.469 0.000 1.050 266 K CA 1.309 57.007 56.287 -0.982 0.000 0.935 266 K CB 0.021 31.874 32.500 -1.079 0.000 0.715 266 K HN 0.164 nan 8.250 nan 0.000 0.439 267 K N 0.183 120.396 120.400 -0.312 0.000 2.063 267 K HA -0.145 4.179 4.320 0.007 0.000 0.208 267 K C 1.942 178.448 176.600 -0.157 0.000 1.048 267 K CA 1.376 57.547 56.287 -0.193 0.000 0.928 267 K CB -0.193 32.217 32.500 -0.150 0.000 0.713 267 K HN 0.223 nan 8.250 nan 0.000 0.442 268 A N 0.439 123.162 122.820 -0.161 0.000 1.930 268 A HA -0.101 4.224 4.320 0.007 0.000 0.217 268 A C 2.138 179.668 177.584 -0.091 0.000 1.175 268 A CA 1.897 53.870 52.037 -0.107 0.000 0.627 268 A CB -0.488 18.451 19.000 -0.101 0.000 0.815 268 A HN 0.363 nan 8.150 nan 0.000 0.443 269 S N 0.217 115.848 115.700 -0.115 0.000 2.368 269 S HA -0.128 4.347 4.470 0.007 0.000 0.224 269 S C 1.545 176.101 174.600 -0.072 0.000 1.029 269 S CA 1.313 59.472 58.200 -0.068 0.000 0.988 269 S CB -0.369 62.814 63.200 -0.028 0.000 0.838 269 S HN 0.587 nan 8.310 nan 0.000 0.462 270 D N 1.287 121.619 120.400 -0.114 0.000 2.178 270 D HA -0.064 4.581 4.640 0.007 0.000 0.202 270 D C 1.923 178.188 176.300 -0.058 0.000 0.974 270 D CA 0.913 54.861 54.000 -0.086 0.000 0.841 270 D CB -0.206 40.530 40.800 -0.107 0.000 0.953 270 D HN 0.532 nan 8.370 nan 0.000 0.478 271 E N 0.151 120.316 120.200 -0.059 0.000 2.112 271 E HA -0.139 4.215 4.350 0.007 0.000 0.190 271 E C 1.795 178.377 176.600 -0.030 0.000 0.979 271 E CA 0.624 57.000 56.400 -0.040 0.000 0.814 271 E CB 0.126 29.803 29.700 -0.039 0.000 0.762 271 E HN 0.085 nan 8.360 nan 0.000 0.460 272 E N -0.091 120.091 120.200 -0.031 0.000 2.158 272 E HA -0.075 4.280 4.350 0.007 0.000 0.191 272 E C 1.136 177.724 176.600 -0.019 0.000 0.982 272 E CA 1.228 57.615 56.400 -0.021 0.000 0.823 272 E CB 0.136 29.824 29.700 -0.020 0.000 0.766 272 E HN 0.278 nan 8.360 nan 0.000 0.468 273 G N 0.125 108.913 108.800 -0.021 0.000 2.148 273 G HA2 -0.248 3.717 3.960 0.007 0.000 0.203 273 G HA3 -0.248 3.717 3.960 0.007 0.000 0.203 273 G C -0.120 174.772 174.900 -0.012 0.000 0.993 273 G CA 0.265 45.355 45.100 -0.017 0.000 0.661 273 G HN 0.493 nan 8.290 nan 0.000 0.518 274 K N -1.292 119.102 120.400 -0.009 0.000 2.575 274 K HA 0.657 4.982 4.320 0.007 0.000 0.279 274 K C -0.327 176.284 176.600 0.019 0.000 0.969 274 K CA -1.202 55.084 56.287 -0.002 0.000 0.868 274 K CB 1.373 33.862 32.500 -0.018 0.000 1.457 274 K HN 0.224 nan 8.250 nan 0.000 0.426 275 R N 2.053 122.575 120.500 0.036 0.000 2.449 275 R HA 0.112 4.456 4.340 0.007 0.000 0.296 275 R C -0.096 176.228 176.300 0.040 0.000 1.047 275 R CA -0.035 56.114 56.100 0.081 0.000 1.018 275 R CB 0.223 30.544 30.300 0.035 0.000 0.962 275 R HN 0.795 nan 8.270 nan 0.000 0.428 276 L N 4.503 125.766 121.223 0.066 0.000 2.609 276 L HA 0.200 4.545 4.340 0.007 0.000 0.230 276 L C -0.017 176.857 176.870 0.007 0.000 1.087 276 L CA -0.125 54.727 54.840 0.021 0.000 0.874 276 L CB 0.325 42.385 42.059 0.002 0.000 1.114 276 L HN 0.483 nan 8.230 nan 0.000 0.488 277 L N -0.750 120.478 121.223 0.007 0.000 2.343 277 L HA 0.368 4.713 4.340 0.007 0.000 0.278 277 L C 0.190 176.923 176.870 -0.227 0.000 0.996 277 L CA 0.163 54.956 54.840 -0.078 0.000 0.831 277 L CB 1.165 43.180 42.059 -0.074 0.000 1.232 277 L HN -0.079 nan 8.230 nan 0.000 0.413 278 D N 3.152 123.420 120.400 -0.219 0.000 2.323 278 D HA 0.137 4.781 4.640 0.007 0.000 0.218 278 D C -0.287 175.738 176.300 -0.459 0.000 0.973 278 D CA 0.949 54.757 54.000 -0.320 0.000 0.890 278 D CB 1.026 41.687 40.800 -0.232 0.000 1.011 278 D HN 0.292 nan 8.370 nan 0.000 0.499 279 V N 2.229 121.840 119.914 -0.505 0.000 2.569 279 V HA 0.199 4.323 4.120 0.007 0.000 0.301 279 V C -0.519 175.375 176.094 -0.334 0.000 1.044 279 V CA -0.943 60.999 62.300 -0.597 0.000 0.874 279 V CB 2.538 33.588 31.823 -1.289 0.000 1.002 279 V HN -0.032 nan 8.190 nan 0.000 0.424 280 L N 4.189 125.274 121.223 -0.229 0.000 2.361 280 L HA 0.547 4.891 4.340 0.007 0.000 0.278 280 L C -0.259 176.529 176.870 -0.136 0.000 1.113 280 L CA 0.766 55.525 54.840 -0.135 0.000 0.849 280 L CB 0.620 42.591 42.059 -0.147 0.000 1.155 280 L HN 0.766 nan 8.230 nan 0.000 0.452 281 D N 4.852 125.195 120.400 -0.095 0.000 2.408 281 D HA 0.507 5.152 4.640 0.007 0.000 0.243 281 D C -1.042 175.181 176.300 -0.127 0.000 1.075 281 D CA -0.223 53.773 54.000 -0.008 0.000 0.832 281 D CB 1.589 42.496 40.800 0.177 0.000 1.162 281 D HN 0.408 nan 8.370 nan 0.000 0.515 282 V N 1.295 121.159 119.914 -0.084 0.000 3.102 282 V HA 0.662 4.786 4.120 0.007 0.000 0.312 282 V C -1.087 175.155 176.094 0.248 0.000 1.135 282 V CA -0.793 61.444 62.300 -0.107 0.000 1.022 282 V CB 2.046 33.640 31.823 -0.381 0.000 1.056 282 V HN 0.532 nan 8.190 nan 0.000 0.436 283 H N 1.768 120.968 119.070 0.217 0.000 2.457 283 H HA 0.509 5.069 4.556 0.008 0.000 0.335 283 H C -1.271 174.285 175.328 0.381 0.000 1.115 283 H CA -1.081 55.102 56.048 0.224 0.000 1.219 283 H CB 1.832 31.712 29.762 0.197 0.000 1.471 283 H HN 0.981 nan 8.280 nan 0.000 0.491 284 W N 5.888 127.286 121.300 0.162 0.000 2.517 284 W HA 0.236 4.900 4.660 0.007 0.000 0.301 284 W C -1.851 174.659 176.519 -0.014 0.000 1.002 284 W CA -0.654 56.787 57.345 0.161 0.000 1.415 284 W CB 0.620 30.234 29.460 0.257 0.000 1.275 284 W HN 0.569 nan 8.180 nan 0.000 0.413 285 Y N 5.718 125.914 120.300 -0.174 0.000 2.385 285 Y HA 0.297 4.852 4.550 0.007 0.000 0.341 285 Y C -1.635 173.846 175.900 -0.697 0.000 0.965 285 Y CA -2.261 55.658 58.100 -0.301 0.000 1.180 285 Y CB 0.642 39.056 38.460 -0.077 0.000 1.139 285 Y HN 0.154 nan 8.280 nan 0.000 0.502 286 P HA -0.074 nan 4.420 nan 0.000 0.263 286 P C 0.381 177.406 177.300 -0.458 0.000 1.175 286 P CA 0.411 63.086 63.100 -0.707 0.000 0.761 286 P CB 0.840 32.153 31.700 -0.644 0.000 0.794 287 E N 1.459 121.408 120.200 -0.419 0.000 2.474 287 E HA 0.083 4.438 4.350 0.007 0.000 0.195 287 E C 0.611 177.129 176.600 -0.137 0.000 1.039 287 E CA -0.104 56.158 56.400 -0.230 0.000 0.881 287 E CB 0.197 29.717 29.700 -0.300 0.000 0.970 287 E HN 0.494 nan 8.360 nan 0.000 0.486 288 A N 1.921 124.665 122.820 -0.127 0.000 2.565 288 A HA 0.056 4.381 4.320 0.007 0.000 0.237 288 A C 0.264 177.842 177.584 -0.010 0.000 1.053 288 A CA 0.588 52.608 52.037 -0.028 0.000 0.755 288 A CB 0.085 19.119 19.000 0.057 0.000 0.980 288 A HN 0.063 nan 8.150 nan 0.000 0.506 289 R N 0.775 121.283 120.500 0.013 0.000 2.854 289 R HA 0.735 5.079 4.340 0.007 0.000 0.271 289 R C 0.002 176.320 176.300 0.030 0.000 0.996 289 R CA -0.129 55.983 56.100 0.020 0.000 0.961 289 R CB 2.552 32.866 30.300 0.024 0.000 1.182 289 R HN 0.981 nan 8.270 nan 0.000 0.479 290 G N -1.110 107.705 108.800 0.026 0.000 2.759 290 G HA2 0.429 4.394 3.960 0.007 0.000 0.297 290 G HA3 0.429 4.394 3.960 0.007 0.000 0.297 290 G C 0.083 174.989 174.900 0.010 0.000 1.434 290 G CA -0.206 44.908 45.100 0.023 0.000 0.980 290 G HN 0.775 nan 8.290 nan 0.000 0.531 291 G N -0.462 108.338 108.800 0.001 0.000 2.258 291 G HA2 0.235 4.200 3.960 0.007 0.000 0.274 291 G HA3 0.235 4.200 3.960 0.007 0.000 0.274 291 G C 1.581 176.483 174.900 0.003 0.000 1.021 291 G CA 1.467 46.564 45.100 -0.005 0.000 0.798 291 G HN 2.752 nan 8.290 nan 0.000 0.507 292 G N -1.272 107.533 108.800 0.008 0.000 2.143 292 G HA2 0.072 4.036 3.960 0.007 0.000 0.248 292 G HA3 0.072 4.036 3.960 0.007 0.000 0.248 292 G C 0.058 174.970 174.900 0.020 0.000 0.991 292 G CA 1.324 46.432 45.100 0.013 0.000 0.689 292 G HN 2.200 nan 8.290 nan 0.000 0.522 293 E N -1.607 118.606 120.200 0.022 0.000 2.412 293 E HA 0.624 4.978 4.350 0.007 0.000 0.279 293 E C -0.206 176.410 176.600 0.026 0.000 0.984 293 E CA -1.332 55.085 56.400 0.028 0.000 0.788 293 E CB 1.228 30.945 29.700 0.028 0.000 1.277 293 E HN 0.237 nan 8.360 nan 0.000 0.455 294 R N 1.436 121.955 120.500 0.031 0.000 2.643 294 R HA 0.143 4.487 4.340 0.007 0.000 0.270 294 R C 1.335 177.628 176.300 -0.012 0.000 1.061 294 R CA 0.183 56.288 56.100 0.007 0.000 1.107 294 R CB 0.392 30.703 30.300 0.018 0.000 0.999 294 R HN 0.779 nan 8.270 nan 0.000 0.460 295 I N 0.650 121.198 120.570 -0.036 0.000 3.001 295 I HA 0.001 4.176 4.170 0.007 0.000 0.268 295 I C 0.444 176.535 176.117 -0.044 0.000 1.267 295 I CA -0.188 61.102 61.300 -0.015 0.000 1.472 295 I CB -0.431 37.582 38.000 0.021 0.000 1.089 295 I HN 0.422 nan 8.210 nan 0.000 0.468 296 C N -1.553 117.650 119.300 -0.162 0.000 2.913 296 C HA 0.735 5.200 4.460 0.007 0.000 0.322 296 C C -0.324 174.546 174.990 -0.199 0.000 1.292 296 C CA -1.176 57.685 59.018 -0.261 0.000 1.649 296 C CB 1.159 28.555 27.740 -0.574 0.000 2.139 296 C HN 0.426 nan 8.230 nan 0.000 0.475 297 F N 1.223 121.199 119.950 0.042 0.000 2.347 297 F HA 0.179 4.710 4.527 0.007 0.000 0.381 297 F C 1.332 177.143 175.800 0.019 0.000 1.130 297 F CA 1.917 59.922 58.000 0.008 0.000 1.275 297 F CB -1.752 37.223 39.000 -0.041 0.000 1.857 297 F HN 2.066 nan 8.300 nan 0.000 0.781 298 G N -0.427 108.498 108.800 0.208 0.000 2.148 298 G HA2 0.130 4.095 3.960 0.007 0.000 0.254 298 G HA3 0.130 4.095 3.960 0.007 0.000 0.254 298 G C 0.478 175.435 174.900 0.095 0.000 0.981 298 G CA 0.176 45.353 45.100 0.128 0.000 0.670 298 G HN 1.993 nan 8.290 nan 0.000 0.528 299 A N -0.082 122.792 122.820 0.090 0.000 2.462 299 A HA 0.483 4.808 4.320 0.007 0.000 0.243 299 A C 0.406 178.017 177.584 0.046 0.000 1.076 299 A CA 0.646 52.717 52.037 0.057 0.000 0.773 299 A CB 0.409 19.436 19.000 0.045 0.000 1.010 299 A HN 0.476 nan 8.150 nan 0.000 0.493 300 D N 2.795 123.211 120.400 0.026 0.000 2.347 300 D HA 0.282 4.926 4.640 0.007 0.000 0.235 300 D C -1.359 174.928 176.300 -0.021 0.000 1.149 300 D CA -1.994 52.015 54.000 0.015 0.000 0.850 300 D CB 1.106 41.914 40.800 0.014 0.000 1.061 300 D HN 0.231 nan 8.370 nan 0.000 0.487 301 P HA -0.085 nan 4.420 nan 0.000 0.231 301 P C 0.673 177.887 177.300 -0.143 0.000 1.158 301 P CA 0.510 63.525 63.100 -0.143 0.000 0.763 301 P CB 0.444 32.116 31.700 -0.046 0.000 0.805 302 R N -0.911 119.565 120.500 -0.040 0.000 2.246 302 R HA 0.082 4.426 4.340 0.007 0.000 0.199 302 R C 1.226 177.515 176.300 -0.020 0.000 0.984 302 R CA -0.013 56.084 56.100 -0.005 0.000 1.015 302 R CB -0.523 29.789 30.300 0.020 0.000 0.930 302 R HN 0.070 nan 8.270 nan 0.000 0.475 303 N N 1.692 120.368 118.700 -0.039 0.000 2.402 303 N HA -0.019 4.726 4.740 0.007 0.000 0.259 303 N C 0.723 176.194 175.510 -0.064 0.000 1.167 303 N CA 0.095 53.122 53.050 -0.039 0.000 0.949 303 N CB 0.505 38.976 38.487 -0.026 0.000 1.212 303 N HN -0.006 nan 8.380 nan 0.000 0.493 304 I N 2.207 122.727 120.570 -0.084 0.000 2.286 304 I HA -0.184 3.990 4.170 0.007 0.000 0.248 304 I C 1.799 177.808 176.117 -0.180 0.000 1.115 304 I CA 1.003 62.198 61.300 -0.174 0.000 1.392 304 I CB -0.629 37.218 38.000 -0.255 0.000 1.065 304 I HN 0.495 nan 8.210 nan 0.000 0.418 305 E N 0.593 120.726 120.200 -0.111 0.000 2.150 305 E HA -0.126 4.228 4.350 0.007 0.000 0.193 305 E C 2.204 178.788 176.600 -0.027 0.000 0.985 305 E CA 1.355 57.712 56.400 -0.072 0.000 0.814 305 E CB -0.492 29.181 29.700 -0.045 0.000 0.752 305 E HN 0.456 nan 8.360 nan 0.000 0.466 306 T N 1.937 116.479 114.554 -0.021 0.000 2.777 306 T HA -0.068 4.287 4.350 0.007 0.000 0.266 306 T C 1.556 176.275 174.700 0.032 0.000 1.040 306 T CA 1.024 63.129 62.100 0.007 0.000 1.141 306 T CB -0.127 68.740 68.868 -0.001 0.000 0.868 306 T HN 0.084 nan 8.240 nan 0.000 0.444 307 N N 1.382 120.093 118.700 0.018 0.000 2.166 307 N HA -0.026 4.718 4.740 0.007 0.000 0.186 307 N C 1.802 177.424 175.510 0.186 0.000 1.019 307 N CA 0.962 54.076 53.050 0.107 0.000 0.856 307 N CB -0.157 38.428 38.487 0.164 0.000 0.993 307 N HN 0.442 nan 8.380 nan 0.000 0.426 308 K N 0.719 121.182 120.400 0.106 0.000 2.097 308 K HA 0.065 4.390 4.320 0.007 0.000 0.205 308 K C 2.025 178.697 176.600 0.121 0.000 1.050 308 K CA 1.064 57.425 56.287 0.123 0.000 0.938 308 K CB -0.068 32.436 32.500 0.006 0.000 0.718 308 K HN 0.117 nan 8.250 nan 0.000 0.442 309 A N 1.593 124.472 122.820 0.099 0.000 1.930 309 A HA -0.164 4.160 4.320 0.007 0.000 0.217 309 A C 2.088 179.761 177.584 0.148 0.000 1.175 309 A CA 1.253 53.363 52.037 0.122 0.000 0.627 309 A CB -0.409 18.649 19.000 0.096 0.000 0.815 309 A HN 0.218 nan 8.150 nan 0.000 0.443 310 R N -0.234 120.357 120.500 0.151 0.000 2.096 310 R HA -0.061 4.284 4.340 0.007 0.000 0.235 310 R C 1.822 178.245 176.300 0.204 0.000 1.127 310 R CA 1.476 57.695 56.100 0.198 0.000 0.968 310 R CB -0.403 30.013 30.300 0.194 0.000 0.861 310 R HN 0.517 nan 8.270 nan 0.000 0.440 311 L N 0.453 121.778 121.223 0.170 0.000 2.131 311 L HA -0.175 4.169 4.340 0.007 0.000 0.210 311 L C 2.297 179.212 176.870 0.074 0.000 1.092 311 L CA 1.013 55.934 54.840 0.134 0.000 0.759 311 L CB -0.260 41.888 42.059 0.147 0.000 0.903 311 L HN 0.258 nan 8.230 nan 0.000 0.435 312 Q N -0.661 119.163 119.800 0.041 0.000 2.376 312 Q HA 0.102 4.447 4.340 0.007 0.000 0.206 312 Q C 2.399 178.265 176.000 -0.223 0.000 0.921 312 Q CA 0.978 56.691 55.803 -0.150 0.000 0.911 312 Q CB -0.093 28.539 28.738 -0.177 0.000 1.032 312 Q HN 0.433 nan 8.270 nan 0.000 0.510 313 A N 2.175 125.045 122.820 0.083 0.000 1.948 313 A HA -0.148 4.177 4.320 0.007 0.000 0.220 313 A C -0.471 177.296 177.584 0.306 0.000 1.177 313 A CA 1.319 53.512 52.037 0.261 0.000 0.636 313 A CB -1.456 17.767 19.000 0.372 0.000 0.815 313 A HN 0.245 nan 8.150 nan 0.000 0.449 314 P HA -0.147 nan 4.420 nan 0.000 0.221 314 P C 1.260 178.638 177.300 0.130 0.000 1.145 314 P CA 1.096 64.277 63.100 0.135 0.000 0.795 314 P CB -0.126 31.551 31.700 -0.038 0.000 0.775 315 R N -1.347 119.105 120.500 -0.080 0.000 2.193 315 R HA -0.052 4.293 4.340 0.007 0.000 0.229 315 R C 1.856 177.959 176.300 -0.327 0.000 1.110 315 R CA 1.397 57.234 56.100 -0.438 0.000 0.988 315 R CB -1.070 28.792 30.300 -0.731 0.000 0.871 315 R HN 0.195 nan 8.270 nan 0.000 0.458 316 T N 1.298 115.893 114.554 0.069 0.000 2.929 316 T HA -0.044 4.311 4.350 0.007 0.000 0.271 316 T C 1.663 176.376 174.700 0.021 0.000 1.085 316 T CA 0.810 63.004 62.100 0.157 0.000 1.125 316 T CB -0.022 69.053 68.868 0.345 0.000 0.874 316 T HN 0.182 nan 8.240 nan 0.000 0.494 317 L N -0.026 121.207 121.223 0.017 0.000 2.156 317 L HA 0.040 4.385 4.340 0.007 0.000 0.208 317 L C 2.421 179.261 176.870 -0.051 0.000 1.095 317 L CA 0.937 55.755 54.840 -0.037 0.000 0.770 317 L CB -0.228 41.872 42.059 0.068 0.000 0.914 317 L HN 0.604 nan 8.230 nan 0.000 0.439 318 W N -2.686 118.484 121.300 -0.216 0.000 2.576 318 W HA 0.260 4.924 4.660 0.007 0.000 0.236 318 W C -0.154 176.264 176.519 -0.169 0.000 0.989 318 W CA -0.271 56.849 57.345 -0.374 0.000 1.254 318 W CB -0.121 28.851 29.460 -0.812 0.000 0.857 318 W HN -0.120 nan 8.180 nan 0.000 0.662 319 D N 5.081 124.801 120.400 -1.134 0.000 2.365 319 D HA 0.179 4.824 4.640 0.007 0.000 0.237 319 D C -0.961 175.106 176.300 -0.388 0.000 1.190 319 D CA -2.229 51.134 54.000 -1.062 0.000 0.867 319 D CB 1.792 41.609 40.800 -1.638 0.000 1.050 319 D HN -0.159 nan 8.370 nan 0.000 0.491 320 P HA -0.126 nan 4.420 nan 0.000 0.225 320 P C 0.974 178.221 177.300 -0.089 0.000 1.148 320 P CA 0.970 64.014 63.100 -0.094 0.000 0.779 320 P CB 0.016 31.699 31.700 -0.029 0.000 0.780 321 T N -5.776 108.720 114.554 -0.097 0.000 3.100 321 T HA -0.027 4.327 4.350 0.007 0.000 0.253 321 T C 0.408 175.087 174.700 -0.035 0.000 1.118 321 T CA -0.217 61.849 62.100 -0.057 0.000 1.058 321 T CB -0.811 68.040 68.868 -0.029 0.000 0.953 321 T HN -0.071 nan 8.240 nan 0.000 0.515 322 Y N 1.984 122.164 120.300 -0.201 0.000 2.341 322 Y HA 0.563 5.117 4.550 0.007 0.000 0.340 322 Y C -0.728 175.093 175.900 -0.131 0.000 0.997 322 Y CA -2.368 55.630 58.100 -0.171 0.000 1.149 322 Y CB 0.553 38.874 38.460 -0.231 0.000 1.171 322 Y HN 0.079 nan 8.280 nan 0.000 0.494 323 I N 7.266 127.366 120.570 -0.783 0.000 2.420 323 I HA 0.159 4.333 4.170 0.007 0.000 0.282 323 I C -0.082 175.553 176.117 -0.804 0.000 1.019 323 I CA -0.804 60.139 61.300 -0.595 0.000 1.130 323 I CB 1.031 38.826 38.000 -0.342 0.000 1.262 323 I HN 0.709 nan 8.210 nan 0.000 0.454 324 E N 4.142 123.955 120.200 -0.645 0.000 2.391 324 E HA 0.111 4.466 4.350 0.007 0.000 0.255 324 E C -0.598 175.875 176.600 -0.211 0.000 1.187 324 E CA -0.576 55.606 56.400 -0.363 0.000 0.941 324 E CB 1.109 30.790 29.700 -0.032 0.000 1.010 324 E HN 0.345 nan 8.360 nan 0.000 0.458 325 D N 1.041 121.376 120.400 -0.109 0.000 2.441 325 D HA 0.182 4.827 4.640 0.007 0.000 0.221 325 D C -1.338 174.935 176.300 -0.046 0.000 1.156 325 D CA -0.048 53.907 54.000 -0.075 0.000 0.896 325 D CB -0.026 40.751 40.800 -0.038 0.000 1.028 325 D HN 0.558 nan 8.370 nan 0.000 0.509 326 S N 3.023 118.687 115.700 -0.060 0.000 2.615 326 S HA 0.207 4.681 4.470 0.007 0.000 0.268 326 S C 0.894 175.505 174.600 0.018 0.000 1.146 326 S CA -1.007 57.172 58.200 -0.034 0.000 0.818 326 S CB 0.019 63.121 63.200 -0.163 0.000 1.111 326 S HN 0.431 nan 8.310 nan 0.000 0.465 327 W N 0.860 122.179 121.300 0.031 0.000 2.425 327 W HA 0.095 4.760 4.660 0.007 0.000 0.277 327 W C 1.119 177.699 176.519 0.101 0.000 1.231 327 W CA 0.777 58.213 57.345 0.151 0.000 1.248 327 W CB -1.055 28.492 29.460 0.146 0.000 1.117 327 W HN 0.597 nan 8.180 nan 0.000 0.568 328 I N 1.753 121.871 120.570 -0.753 0.000 2.286 328 I HA -0.072 4.103 4.170 0.007 0.000 0.245 328 I C 2.922 178.812 176.117 -0.379 0.000 1.104 328 I CA 1.686 62.466 61.300 -0.867 0.000 1.397 328 I CB -1.183 36.144 38.000 -1.122 0.000 1.072 328 I HN 0.007 nan 8.210 nan 0.000 0.417 329 G N 0.017 108.649 108.800 -0.281 0.000 2.432 329 G HA2 -0.282 3.683 3.960 0.007 0.000 0.219 329 G HA3 -0.282 3.683 3.960 0.007 0.000 0.219 329 G C 1.579 176.369 174.900 -0.183 0.000 1.135 329 G CA 0.615 45.592 45.100 -0.205 0.000 0.767 329 G HN 0.398 nan 8.290 nan 0.000 0.550 330 Q N -1.159 118.540 119.800 -0.168 0.000 2.062 330 Q HA -0.038 4.306 4.340 0.007 0.000 0.196 330 Q C 1.988 177.797 176.000 -0.319 0.000 0.967 330 Q CA 1.058 56.679 55.803 -0.302 0.000 0.832 330 Q CB -0.105 28.381 28.738 -0.419 0.000 0.899 330 Q HN 0.660 nan 8.270 nan 0.000 0.442 331 W N -0.251 121.056 121.300 0.011 0.000 3.107 331 W HA 0.228 4.893 4.660 0.008 0.000 0.293 331 W C 0.580 177.134 176.519 0.057 0.000 1.239 331 W CA -0.415 56.967 57.345 0.062 0.000 1.653 331 W CB 0.990 30.543 29.460 0.156 0.000 1.068 331 W HN -0.145 nan 8.180 nan 0.000 0.615 332 K N 0.775 121.264 120.400 0.149 0.000 2.861 332 K HA 0.207 4.531 4.320 0.007 0.000 0.210 332 K C 0.706 177.347 176.600 0.069 0.000 1.112 332 K CA -0.179 56.186 56.287 0.130 0.000 1.076 332 K CB 0.340 32.694 32.500 -0.244 0.000 0.853 332 K HN 0.185 nan 8.250 nan 0.000 0.463 333 K N 0.536 120.942 120.400 0.010 0.000 2.211 333 K HA -0.184 4.141 4.320 0.007 0.000 0.204 333 K C 1.262 177.818 176.600 -0.073 0.000 1.047 333 K CA 1.524 57.783 56.287 -0.047 0.000 0.935 333 K CB 0.083 32.540 32.500 -0.073 0.000 0.728 333 K HN 0.115 nan 8.250 nan 0.000 0.452 334 D N -0.311 120.017 120.400 -0.120 0.000 2.350 334 D HA -0.123 4.522 4.640 0.007 0.000 0.216 334 D C 0.449 176.408 176.300 -0.569 0.000 0.968 334 D CA 0.805 54.596 54.000 -0.348 0.000 0.894 334 D CB 0.149 40.658 40.800 -0.484 0.000 0.909 334 D HN 0.114 nan 8.370 nan 0.000 0.520 335 F N -0.308 119.598 119.950 -0.074 0.000 2.654 335 F HA 0.342 4.874 4.527 0.008 0.000 0.303 335 F C 0.166 175.972 175.800 0.009 0.000 1.099 335 F CA -0.303 57.645 58.000 -0.088 0.000 1.270 335 F CB 0.381 39.423 39.000 0.071 0.000 1.024 335 F HN -0.178 nan 8.300 nan 0.000 0.548 336 L N 1.963 123.233 121.223 0.077 0.000 2.342 336 L HA 0.505 4.850 4.340 0.007 0.000 0.271 336 L C -2.227 174.640 176.870 -0.006 0.000 1.008 336 L CA -2.188 52.679 54.840 0.045 0.000 0.818 336 L CB 1.706 43.766 42.059 0.002 0.000 1.296 336 L HN -0.237 nan 8.230 nan 0.000 0.427 337 P HA 0.055 nan 4.420 nan 0.000 0.271 337 P C 0.616 177.928 177.300 0.021 0.000 1.218 337 P CA -0.301 62.785 63.100 -0.024 0.000 0.780 337 P CB 1.575 33.227 31.700 -0.082 0.000 0.901 338 I N 2.600 123.160 120.570 -0.016 0.000 2.252 338 I HA -0.209 3.965 4.170 0.007 0.000 0.245 338 I C 2.176 178.302 176.117 0.015 0.000 1.102 338 I CA 1.345 62.648 61.300 0.005 0.000 1.385 338 I CB -0.575 37.242 38.000 -0.305 0.000 1.064 338 I HN 0.290 nan 8.210 nan 0.000 0.414 339 L N 0.445 121.632 121.223 -0.059 0.000 2.027 339 L HA -0.108 4.236 4.340 0.007 0.000 0.206 339 L C -0.205 176.704 176.870 0.065 0.000 1.074 339 L CA 1.306 56.140 54.840 -0.011 0.000 0.745 339 L CB -2.158 39.889 42.059 -0.019 0.000 0.898 339 L HN 0.177 nan 8.230 nan 0.000 0.433 340 P HA -0.121 nan 4.420 nan 0.000 0.216 340 P C 0.940 178.325 177.300 0.142 0.000 1.150 340 P CA 1.352 64.518 63.100 0.110 0.000 0.837 340 P CB -0.033 31.723 31.700 0.095 0.000 0.786 341 N N -1.210 117.591 118.700 0.170 0.000 2.142 341 N HA -0.073 4.671 4.740 0.007 0.000 0.186 341 N C 1.575 177.332 175.510 0.412 0.000 1.023 341 N CA 0.896 54.102 53.050 0.260 0.000 0.852 341 N CB -0.710 37.935 38.487 0.262 0.000 0.998 341 N HN 0.070 nan 8.380 nan 0.000 0.424 342 L N 0.110 121.542 121.223 0.348 0.000 2.056 342 L HA -0.094 4.250 4.340 0.007 0.000 0.207 342 L C 1.875 178.841 176.870 0.161 0.000 1.078 342 L CA 0.832 55.817 54.840 0.242 0.000 0.749 342 L CB -0.358 41.734 42.059 0.055 0.000 0.901 342 L HN 0.210 nan 8.230 nan 0.000 0.433 343 L N -0.462 120.840 121.223 0.132 0.000 2.093 343 L HA -0.218 4.126 4.340 0.007 0.000 0.208 343 L C 2.182 179.128 176.870 0.128 0.000 1.085 343 L CA 1.276 56.178 54.840 0.103 0.000 0.755 343 L CB -0.514 41.604 42.059 0.099 0.000 0.904 343 L HN 0.291 nan 8.230 nan 0.000 0.435 344 D N -0.478 120.020 120.400 0.163 0.000 2.117 344 D HA -0.167 4.477 4.640 0.007 0.000 0.197 344 D C 2.215 178.641 176.300 0.211 0.000 0.987 344 D CA 1.351 55.448 54.000 0.161 0.000 0.829 344 D CB 0.200 41.094 40.800 0.158 0.000 0.961 344 D HN 0.063 nan 8.370 nan 0.000 0.460 345 S N -0.613 115.273 115.700 0.310 0.000 2.368 345 S HA -0.088 4.387 4.470 0.007 0.000 0.225 345 S C 2.057 176.845 174.600 0.313 0.000 1.030 345 S CA 0.659 59.109 58.200 0.417 0.000 0.999 345 S CB -0.262 63.237 63.200 0.498 0.000 0.844 345 S HN 0.337 nan 8.310 nan 0.000 0.459 346 I N 1.139 121.822 120.570 0.188 0.000 2.226 346 I HA -0.191 3.983 4.170 0.007 0.000 0.245 346 I C 2.646 178.834 176.117 0.118 0.000 1.100 346 I CA 1.321 62.697 61.300 0.126 0.000 1.374 346 I CB -0.261 37.761 38.000 0.037 0.000 1.057 346 I HN 0.248 nan 8.210 nan 0.000 0.413 347 E N 1.254 121.510 120.200 0.093 0.000 2.153 347 E HA -0.260 4.094 4.350 0.007 0.000 0.194 347 E C 2.075 178.689 176.600 0.023 0.000 0.988 347 E CA 1.478 57.911 56.400 0.055 0.000 0.811 347 E CB -0.037 29.692 29.700 0.048 0.000 0.746 347 E HN 0.272 nan 8.360 nan 0.000 0.466 348 K N -1.560 118.846 120.400 0.009 0.000 2.098 348 K HA -0.066 4.258 4.320 0.007 0.000 0.203 348 K C 1.221 177.604 176.600 -0.361 0.000 1.051 348 K CA 1.044 57.216 56.287 -0.193 0.000 0.957 348 K CB -0.003 32.341 32.500 -0.261 0.000 0.738 348 K HN 0.209 nan 8.250 nan 0.000 0.447 349 Y N -2.181 118.188 120.300 0.114 0.000 2.498 349 Y HA 0.141 4.695 4.550 0.008 0.000 0.259 349 Y C 0.042 176.007 175.900 0.109 0.000 1.086 349 Y CA -0.126 58.034 58.100 0.099 0.000 1.287 349 Y CB 0.816 39.346 38.460 0.117 0.000 1.146 349 Y HN -0.031 nan 8.280 nan 0.000 0.523 350 Y N 1.153 121.509 120.300 0.092 0.000 2.583 350 Y HA 0.298 4.852 4.550 0.008 0.000 0.303 350 Y C -2.979 172.915 175.900 -0.010 0.000 1.108 350 Y CA -2.758 55.352 58.100 0.016 0.000 1.252 350 Y CB 0.815 39.263 38.460 -0.019 0.000 1.114 350 Y HN -0.119 nan 8.280 nan 0.000 0.594 351 P HA 0.084 nan 4.420 nan 0.000 0.265 351 P C 0.735 178.049 177.300 0.022 0.000 1.187 351 P CA 2.623 65.776 63.100 0.088 0.000 0.766 351 P CB 0.779 32.521 31.700 0.070 0.000 0.820 352 G N 1.222 109.986 108.800 -0.060 0.000 2.213 352 G HA2 -0.214 3.750 3.960 0.007 0.000 0.236 352 G HA3 -0.214 3.750 3.960 0.007 0.000 0.236 352 G C 0.302 175.051 174.900 -0.251 0.000 0.991 352 G CA 0.067 45.091 45.100 -0.127 0.000 0.629 352 G HN 0.611 nan 8.290 nan 0.000 0.517 353 T N 2.378 116.733 114.554 -0.332 0.000 2.901 353 T HA 0.479 4.834 4.350 0.007 0.000 0.301 353 T C 0.678 175.198 174.700 -0.301 0.000 1.012 353 T CA 0.316 62.163 62.100 -0.422 0.000 1.135 353 T CB 1.353 69.943 68.868 -0.464 0.000 0.936 353 T HN 0.445 nan 8.240 nan 0.000 0.539 354 K N 1.171 121.351 120.400 -0.366 0.000 2.098 354 K HA 0.626 4.950 4.320 0.007 0.000 0.244 354 K C -0.722 175.733 176.600 -0.243 0.000 1.014 354 K CA -0.883 55.203 56.287 -0.334 0.000 0.917 354 K CB 0.619 32.755 32.500 -0.607 0.000 1.072 354 K HN 0.251 nan 8.250 nan 0.000 0.477 355 L N 0.473 121.610 121.223 -0.143 0.000 2.385 355 L HA 0.628 4.973 4.340 0.007 0.000 0.273 355 L C -1.630 175.191 176.870 -0.082 0.000 0.990 355 L CA -0.178 54.590 54.840 -0.121 0.000 0.821 355 L CB 1.706 43.703 42.059 -0.104 0.000 1.279 355 L HN 0.751 nan 8.230 nan 0.000 0.412 356 A N 5.374 128.149 122.820 -0.075 0.000 2.414 356 A HA 0.815 5.139 4.320 0.007 0.000 0.306 356 A C -1.363 176.200 177.584 -0.036 0.000 1.054 356 A CA -0.501 51.523 52.037 -0.021 0.000 0.724 356 A CB 1.318 20.440 19.000 0.204 0.000 1.267 356 A HN 0.498 nan 8.150 nan 0.000 0.418 357 I N 3.473 123.982 120.570 -0.101 0.000 2.412 357 I HA 0.181 4.355 4.170 0.007 0.000 0.279 357 I C 1.441 177.681 176.117 0.205 0.000 1.063 357 I CA -0.020 61.296 61.300 0.028 0.000 1.193 357 I CB 0.066 37.985 38.000 -0.136 0.000 1.370 357 I HN 0.811 nan 8.210 nan 0.000 0.479 358 T N 1.151 115.869 114.554 0.274 0.000 3.113 358 T HA 0.214 4.569 4.350 0.007 0.000 0.256 358 T C 0.545 175.325 174.700 0.134 0.000 1.131 358 T CA 0.413 62.661 62.100 0.247 0.000 1.074 358 T CB 0.288 69.323 68.868 0.278 0.000 0.944 358 T HN 0.533 nan 8.240 nan 0.000 0.516 359 E N 0.161 120.399 120.200 0.064 0.000 2.335 359 E HA 0.539 4.894 4.350 0.007 0.000 0.280 359 E C -1.809 174.710 176.600 -0.134 0.000 0.918 359 E CA -1.162 55.132 56.400 -0.176 0.000 0.765 359 E CB 2.315 31.612 29.700 -0.671 0.000 1.218 359 E HN 0.522 nan 8.360 nan 0.000 0.425 360 Y N -0.265 119.888 120.300 -0.245 0.000 2.687 360 Y HA 0.666 5.220 4.550 0.007 0.000 0.338 360 Y C -2.066 173.905 175.900 0.119 0.000 1.189 360 Y CA -1.109 56.866 58.100 -0.208 0.000 1.097 360 Y CB 1.695 40.345 38.460 0.317 0.000 1.342 360 Y HN 0.375 nan 8.280 nan 0.000 0.461 361 D N 0.959 121.572 120.400 0.354 0.000 2.614 361 D HA 0.198 4.843 4.640 0.007 0.000 0.203 361 D C -1.643 174.886 176.300 0.383 0.000 1.312 361 D CA -0.504 53.812 54.000 0.526 0.000 0.889 361 D CB 0.703 41.750 40.800 0.412 0.000 1.615 361 D HN 0.603 nan 8.370 nan 0.000 0.567 362 Y N 2.657 123.194 120.300 0.396 0.000 2.490 362 Y HA 0.431 4.986 4.550 0.007 0.000 0.281 362 Y C 1.726 177.732 175.900 0.176 0.000 1.174 362 Y CA 0.892 59.139 58.100 0.246 0.000 1.295 362 Y CB 0.234 38.839 38.460 0.242 0.000 1.062 362 Y HN 0.710 nan 8.280 nan 0.000 0.522 363 G N -0.308 108.665 108.800 0.289 0.000 2.741 363 G HA2 0.026 3.991 3.960 0.007 0.000 0.222 363 G HA3 0.026 3.991 3.960 0.007 0.000 0.222 363 G C 0.740 175.781 174.900 0.234 0.000 1.364 363 G CA -0.268 44.959 45.100 0.211 0.000 0.866 363 G HN 1.035 nan 8.290 nan 0.000 0.555 364 G N -1.280 107.632 108.800 0.187 0.000 2.321 364 G HA2 0.112 4.076 3.960 0.007 0.000 0.287 364 G HA3 0.112 4.076 3.960 0.007 0.000 0.287 364 G C 2.018 177.063 174.900 0.243 0.000 1.018 364 G CA 1.347 46.564 45.100 0.195 0.000 0.855 364 G HN 2.453 nan 8.290 nan 0.000 0.507 365 G N 0.876 109.822 108.800 0.245 0.000 2.485 365 G HA2 -0.206 3.759 3.960 0.007 0.000 0.221 365 G HA3 -0.206 3.759 3.960 0.007 0.000 0.221 365 G C 1.294 176.343 174.900 0.248 0.000 1.115 365 G CA 1.372 46.614 45.100 0.238 0.000 0.751 365 G HN 1.090 nan 8.290 nan 0.000 0.567 366 N N -1.017 117.844 118.700 0.269 0.000 2.273 366 N HA 0.058 4.803 4.740 0.007 0.000 0.231 366 N C -0.256 175.503 175.510 0.416 0.000 1.134 366 N CA -0.392 52.851 53.050 0.321 0.000 0.856 366 N CB -0.278 38.341 38.487 0.220 0.000 1.068 366 N HN 0.401 nan 8.380 nan 0.000 0.510 367 H N -0.076 119.095 119.070 0.169 0.000 2.690 367 H HA 0.231 4.791 4.556 0.007 0.000 0.368 367 H C 0.514 175.518 175.328 -0.540 0.000 1.150 367 H CA -0.733 55.245 56.048 -0.117 0.000 1.174 367 H CB 2.434 32.192 29.762 -0.006 0.000 1.684 367 H HN -0.090 nan 8.280 nan 0.000 0.538 368 I N 3.370 123.098 120.570 -1.404 0.000 2.248 368 I HA -0.275 3.900 4.170 0.007 0.000 0.248 368 I C 2.305 178.246 176.117 -0.292 0.000 1.107 368 I CA 2.551 63.213 61.300 -1.063 0.000 1.373 368 I CB -0.466 37.081 38.000 -0.755 0.000 1.055 368 I HN 0.797 nan 8.210 nan 0.000 0.418 369 T N -2.541 112.011 114.554 -0.004 0.000 2.962 369 T HA 0.006 4.361 4.350 0.007 0.000 0.270 369 T C 2.006 176.824 174.700 0.198 0.000 1.088 369 T CA 0.800 63.014 62.100 0.190 0.000 1.127 369 T CB -1.310 67.760 68.868 0.336 0.000 0.883 369 T HN 0.413 nan 8.240 nan 0.000 0.493 370 G N 0.938 109.859 108.800 0.202 0.000 2.421 370 G HA2 0.201 4.165 3.960 0.007 0.000 0.217 370 G HA3 0.201 4.165 3.960 0.007 0.000 0.217 370 G C 1.596 176.611 174.900 0.192 0.000 1.143 370 G CA 0.442 45.671 45.100 0.215 0.000 0.784 370 G HN 0.614 nan 8.290 nan 0.000 0.541 371 G N 0.987 109.912 108.800 0.209 0.000 2.394 371 G HA2 -0.073 3.892 3.960 0.007 0.000 0.215 371 G HA3 -0.073 3.892 3.960 0.007 0.000 0.215 371 G C 1.732 176.888 174.900 0.427 0.000 1.165 371 G CA 0.573 45.853 45.100 0.300 0.000 0.784 371 G HN 0.411 nan 8.290 nan 0.000 0.535 372 I N 1.356 122.122 120.570 0.327 0.000 2.252 372 I HA -0.125 4.050 4.170 0.007 0.000 0.245 372 I C 3.272 179.468 176.117 0.132 0.000 1.102 372 I CA 0.922 62.341 61.300 0.197 0.000 1.385 372 I CB -0.177 37.878 38.000 0.092 0.000 1.064 372 I HN 0.233 nan 8.210 nan 0.000 0.414 373 A N 0.232 123.121 122.820 0.116 0.000 1.933 373 A HA -0.285 4.039 4.320 0.007 0.000 0.218 373 A C 2.235 179.770 177.584 -0.081 0.000 1.175 373 A CA 1.924 53.976 52.037 0.025 0.000 0.628 373 A CB -0.593 18.470 19.000 0.105 0.000 0.814 373 A HN 0.419 nan 8.150 nan 0.000 0.444 374 Q N 0.029 119.843 119.800 0.023 0.000 2.084 374 Q HA -0.034 4.310 4.340 0.007 0.000 0.202 374 Q C 2.010 177.986 176.000 -0.040 0.000 0.978 374 Q CA 2.246 58.040 55.803 -0.014 0.000 0.844 374 Q CB -0.630 28.128 28.738 0.032 0.000 0.898 374 Q HN 0.539 nan 8.270 nan 0.000 0.426 375 A N 0.087 122.971 122.820 0.107 0.000 1.933 375 A HA -0.178 4.146 4.320 0.007 0.000 0.218 375 A C 1.936 179.545 177.584 0.042 0.000 1.175 375 A CA 1.755 53.917 52.037 0.208 0.000 0.628 375 A CB -0.838 18.339 19.000 0.296 0.000 0.814 375 A HN 0.528 nan 8.150 nan 0.000 0.444 376 D N -0.408 119.982 120.400 -0.016 0.000 2.097 376 D HA -0.106 4.538 4.640 0.007 0.000 0.197 376 D C 1.924 178.038 176.300 -0.311 0.000 0.984 376 D CA 1.457 55.438 54.000 -0.031 0.000 0.826 376 D CB -0.168 40.649 40.800 0.028 0.000 0.973 376 D HN 0.121 nan 8.370 nan 0.000 0.460 377 V N 0.691 120.324 119.914 -0.468 0.000 2.332 377 V HA -0.238 3.887 4.120 0.007 0.000 0.248 377 V C 2.663 178.124 176.094 -1.056 0.000 1.055 377 V CA 1.294 63.096 62.300 -0.831 0.000 1.038 377 V CB -0.481 30.737 31.823 -1.008 0.000 0.651 377 V HN 0.299 nan 8.190 nan 0.000 0.450 378 L N 0.163 120.911 121.223 -0.792 0.000 2.141 378 L HA -0.064 4.281 4.340 0.007 0.000 0.209 378 L C 2.606 178.994 176.870 -0.803 0.000 1.094 378 L CA 1.559 55.932 54.840 -0.778 0.000 0.763 378 L CB -1.077 40.487 42.059 -0.824 0.000 0.908 378 L HN 0.473 nan 8.230 nan 0.000 0.437 379 G N 0.304 108.565 108.800 -0.898 0.000 2.402 379 G HA2 -0.184 3.780 3.960 0.007 0.000 0.216 379 G HA3 -0.184 3.780 3.960 0.007 0.000 0.216 379 G C 1.594 175.911 174.900 -0.970 0.000 1.162 379 G CA 0.504 44.825 45.100 -1.299 0.000 0.777 379 G HN 0.262 nan 8.290 nan 0.000 0.539 380 I N 0.002 120.177 120.570 -0.658 0.000 2.252 380 I HA -0.088 4.086 4.170 0.007 0.000 0.245 380 I C 2.407 178.593 176.117 0.115 0.000 1.102 380 I CA 0.617 61.845 61.300 -0.120 0.000 1.385 380 I CB -0.223 37.715 38.000 -0.104 0.000 1.064 380 I HN 0.001 nan 8.210 nan 0.000 0.414 381 F N 1.196 121.032 119.950 -0.190 0.000 2.126 381 F HA -0.140 4.392 4.527 0.008 0.000 0.299 381 F C 2.539 178.250 175.800 -0.147 0.000 1.096 381 F CA 1.265 59.163 58.000 -0.169 0.000 1.255 381 F CB -1.772 37.057 39.000 -0.285 0.000 0.997 381 F HN 0.054 nan 8.300 nan 0.000 0.479 382 G N -0.752 108.039 108.800 -0.014 0.000 2.402 382 G HA2 -0.264 3.701 3.960 0.007 0.000 0.216 382 G HA3 -0.264 3.701 3.960 0.007 0.000 0.216 382 G C 1.788 176.687 174.900 -0.002 0.000 1.162 382 G CA 0.758 45.846 45.100 -0.021 0.000 0.777 382 G HN 0.320 nan 8.290 nan 0.000 0.539 383 K N -0.633 119.746 120.400 -0.037 0.000 2.097 383 K HA -0.047 4.277 4.320 0.007 0.000 0.205 383 K C 1.693 178.082 176.600 -0.352 0.000 1.050 383 K CA 0.901 57.080 56.287 -0.179 0.000 0.938 383 K CB -0.212 32.148 32.500 -0.233 0.000 0.718 383 K HN 0.430 nan 8.250 nan 0.000 0.442 384 Y N -0.498 119.812 120.300 0.016 0.000 2.466 384 Y HA 0.215 4.769 4.550 0.007 0.000 0.272 384 Y C 1.142 177.058 175.900 0.026 0.000 1.169 384 Y CA 0.405 58.527 58.100 0.036 0.000 1.285 384 Y CB 1.015 39.516 38.460 0.069 0.000 1.078 384 Y HN 0.343 nan 8.280 nan 0.000 0.523 385 G N 0.020 108.866 108.800 0.076 0.000 2.132 385 G HA2 -0.258 3.707 3.960 0.007 0.000 0.234 385 G HA3 -0.258 3.707 3.960 0.007 0.000 0.234 385 G C -0.074 174.845 174.900 0.031 0.000 0.989 385 G CA -0.006 45.121 45.100 0.045 0.000 0.676 385 G HN 0.094 nan 8.290 nan 0.000 0.522 386 V N 0.384 120.301 119.914 0.004 0.000 2.763 386 V HA 0.198 4.322 4.120 0.007 0.000 0.306 386 V C 1.451 177.520 176.094 -0.042 0.000 1.059 386 V CA 0.835 63.079 62.300 -0.093 0.000 1.138 386 V CB 1.035 32.663 31.823 -0.326 0.000 0.940 386 V HN 0.387 nan 8.190 nan 0.000 0.489 387 Y N 5.106 125.314 120.300 -0.155 0.000 2.301 387 Y HA 0.362 4.917 4.550 0.007 0.000 0.295 387 Y C 0.447 176.312 175.900 -0.059 0.000 1.119 387 Y CA 0.909 58.953 58.100 -0.094 0.000 1.162 387 Y CB 0.457 38.860 38.460 -0.095 0.000 1.046 387 Y HN 0.466 nan 8.280 nan 0.000 0.538 388 L N 0.323 121.449 121.223 -0.162 0.000 2.505 388 L HA 0.759 5.104 4.340 0.007 0.000 0.259 388 L C -1.868 174.917 176.870 -0.141 0.000 0.952 388 L CA -0.628 54.082 54.840 -0.217 0.000 0.840 388 L CB 1.983 43.894 42.059 -0.247 0.000 1.358 388 L HN -0.022 nan 8.230 nan 0.000 0.409 389 A N 1.478 124.253 122.820 -0.075 0.000 2.520 389 A HA 0.830 5.155 4.320 0.007 0.000 0.298 389 A C -1.037 176.707 177.584 0.267 0.000 1.051 389 A CA -0.156 51.919 52.037 0.064 0.000 0.690 389 A CB 1.977 20.954 19.000 -0.038 0.000 1.281 389 A HN 0.639 nan 8.150 nan 0.000 0.402 390 T N -0.421 114.359 114.554 0.377 0.000 2.965 390 T HA 0.534 4.889 4.350 0.007 0.000 0.306 390 T C -0.569 174.245 174.700 0.190 0.000 0.991 390 T CA -0.333 61.944 62.100 0.294 0.000 1.001 390 T CB 0.496 69.477 68.868 0.188 0.000 0.984 390 T HN 0.998 nan 8.240 nan 0.000 0.446 391 F N 3.969 123.849 119.950 -0.118 0.000 2.563 391 F HA 0.454 4.986 4.527 0.008 0.000 0.363 391 F C -0.048 175.660 175.800 -0.154 0.000 1.123 391 F CA -0.804 56.862 58.000 -0.557 0.000 1.307 391 F CB 0.514 39.325 39.000 -0.315 0.000 1.115 391 F HN 0.735 nan 8.300 nan 0.000 0.592 392 W N 7.977 128.585 121.300 -1.154 0.000 2.318 392 W HA 0.575 5.240 4.660 0.008 0.000 0.315 392 W C -0.777 175.060 176.519 -1.137 0.000 1.033 392 W CA -0.299 56.598 57.345 -0.747 0.000 1.275 392 W CB 0.978 30.285 29.460 -0.255 0.000 1.250 392 W HN 0.931 nan 8.180 nan 0.000 0.421 393 G N 4.328 112.510 108.800 -1.030 0.000 2.358 393 G HA2 0.187 4.152 3.960 0.007 0.000 0.301 393 G HA3 0.187 4.152 3.960 0.007 0.000 0.301 393 G C -1.442 173.384 174.900 -0.123 0.000 1.539 393 G CA -0.788 44.041 45.100 -0.452 0.000 0.893 393 G HN 0.444 nan 8.290 nan 0.000 0.636 394 D N -0.400 120.010 120.400 0.016 0.000 2.506 394 D HA 0.597 5.242 4.640 0.007 0.000 0.272 394 D C 1.535 177.892 176.300 0.096 0.000 1.214 394 D CA 0.153 54.169 54.000 0.026 0.000 1.067 394 D CB 0.952 41.758 40.800 0.009 0.000 1.117 394 D HN 0.897 nan 8.370 nan 0.000 0.578 395 A N -0.553 122.296 122.820 0.049 0.000 2.248 395 A HA -0.036 4.288 4.320 0.007 0.000 0.210 395 A C 1.813 179.421 177.584 0.038 0.000 1.174 395 A CA 1.350 53.410 52.037 0.038 0.000 0.750 395 A CB -1.125 17.882 19.000 0.011 0.000 0.780 395 A HN 0.556 nan 8.150 nan 0.000 0.478 396 S N -0.157 115.580 115.700 0.062 0.000 2.562 396 S HA 0.013 4.488 4.470 0.007 0.000 0.221 396 S C 0.529 175.179 174.600 0.083 0.000 0.975 396 S CA -0.070 58.168 58.200 0.063 0.000 0.918 396 S CB -0.362 62.882 63.200 0.074 0.000 0.772 396 S HN 0.495 nan 8.310 nan 0.000 0.531 397 N N 4.080 122.844 118.700 0.105 0.000 3.245 397 N HA 0.094 4.838 4.740 0.007 0.000 0.296 397 N C 0.662 176.184 175.510 0.020 0.000 1.254 397 N CA 0.036 53.156 53.050 0.116 0.000 1.190 397 N CB 0.282 38.885 38.487 0.193 0.000 1.460 397 N HN 0.629 nan 8.380 nan 0.000 0.538 398 N N 0.611 119.304 118.700 -0.012 0.000 2.166 398 N HA -0.221 4.524 4.740 0.007 0.000 0.186 398 N C 1.052 176.399 175.510 -0.273 0.000 1.019 398 N CA 1.350 54.310 53.050 -0.150 0.000 0.856 398 N CB -0.422 37.944 38.487 -0.201 0.000 0.993 398 N HN 0.388 nan 8.380 nan 0.000 0.426 399 Y N 1.598 121.820 120.300 -0.129 0.000 2.337 399 Y HA 0.031 4.586 4.550 0.007 0.000 0.293 399 Y C 2.700 178.448 175.900 -0.254 0.000 1.123 399 Y CA 1.362 59.322 58.100 -0.234 0.000 1.201 399 Y CB -0.442 37.953 38.460 -0.109 0.000 1.011 399 Y HN 0.079 nan 8.280 nan 0.000 0.545 400 T N -0.267 114.264 114.554 -0.037 0.000 2.746 400 T HA -0.195 4.160 4.350 0.007 0.000 0.267 400 T C 1.607 176.167 174.700 -0.233 0.000 1.039 400 T CA 1.768 63.760 62.100 -0.180 0.000 1.142 400 T CB -0.232 68.392 68.868 -0.406 0.000 0.866 400 T HN 0.414 nan 8.240 nan 0.000 0.444 401 E N 1.129 121.202 120.200 -0.213 0.000 2.110 401 E HA -0.043 4.312 4.350 0.007 0.000 0.193 401 E C 2.537 179.024 176.600 -0.188 0.000 0.988 401 E CA 0.934 57.230 56.400 -0.174 0.000 0.804 401 E CB -0.227 29.391 29.700 -0.136 0.000 0.745 401 E HN 0.493 nan 8.360 nan 0.000 0.458 402 A N 1.156 123.777 122.820 -0.331 0.000 1.930 402 A HA -0.083 4.241 4.320 0.007 0.000 0.217 402 A C 2.426 179.845 177.584 -0.274 0.000 1.175 402 A CA 1.570 53.325 52.037 -0.470 0.000 0.627 402 A CB -1.060 17.296 19.000 -1.074 0.000 0.815 402 A HN 0.361 nan 8.150 nan 0.000 0.443 403 G N 0.018 108.705 108.800 -0.189 0.000 2.422 403 G HA2 -0.183 3.781 3.960 0.007 0.000 0.218 403 G HA3 -0.183 3.781 3.960 0.007 0.000 0.218 403 G C 1.512 176.541 174.900 0.216 0.000 1.146 403 G CA 1.158 46.369 45.100 0.185 0.000 0.769 403 G HN 0.487 nan 8.290 nan 0.000 0.547 404 I N 0.751 121.369 120.570 0.081 0.000 2.233 404 I HA -0.120 4.054 4.170 0.007 0.000 0.243 404 I C 2.386 178.568 176.117 0.109 0.000 1.093 404 I CA 0.725 62.089 61.300 0.106 0.000 1.380 404 I CB -0.211 37.816 38.000 0.045 0.000 1.067 404 I HN 0.037 nan 8.210 nan 0.000 0.413 405 N N 0.844 119.576 118.700 0.054 0.000 2.289 405 N HA -0.161 4.583 4.740 0.007 0.000 0.184 405 N C 1.769 177.348 175.510 0.116 0.000 1.016 405 N CA 0.967 54.041 53.050 0.041 0.000 0.872 405 N CB -0.352 38.133 38.487 -0.003 0.000 0.973 405 N HN 0.206 nan 8.380 nan 0.000 0.433 406 L N -0.230 121.116 121.223 0.205 0.000 2.191 406 L HA -0.129 4.215 4.340 0.007 0.000 0.212 406 L C 1.371 178.321 176.870 0.134 0.000 1.103 406 L CA 1.540 56.519 54.840 0.233 0.000 0.769 406 L CB -0.323 41.898 42.059 0.271 0.000 0.908 406 L HN 0.150 nan 8.230 nan 0.000 0.438 407 Y N -1.779 118.522 120.300 0.003 0.000 2.441 407 Y HA -0.024 4.530 4.550 0.008 0.000 0.288 407 Y C 2.518 178.291 175.900 -0.211 0.000 1.118 407 Y CA 1.125 59.127 58.100 -0.165 0.000 1.215 407 Y CB -0.297 37.832 38.460 -0.551 0.000 1.118 407 Y HN 0.266 nan 8.280 nan 0.000 0.547 408 T N -3.202 111.300 114.554 -0.088 0.000 3.051 408 T HA 0.095 4.449 4.350 0.007 0.000 0.255 408 T C 0.630 175.259 174.700 -0.118 0.000 1.085 408 T CA 0.586 62.602 62.100 -0.141 0.000 1.109 408 T CB 0.072 68.868 68.868 -0.120 0.000 0.921 408 T HN 0.068 nan 8.240 nan 0.000 0.488 409 N N 0.450 119.079 118.700 -0.118 0.000 2.926 409 N HA 0.099 4.844 4.740 0.007 0.000 0.201 409 N C -0.025 175.336 175.510 -0.249 0.000 1.419 409 N CA -0.469 52.439 53.050 -0.236 0.000 0.838 409 N CB 0.118 38.510 38.487 -0.159 0.000 1.534 409 N HN 0.424 nan 8.380 nan 0.000 0.569 410 Y N -0.145 119.993 120.300 -0.269 0.000 2.439 410 Y HA 0.161 4.715 4.550 0.007 0.000 0.292 410 Y C 1.171 176.772 175.900 -0.497 0.000 1.130 410 Y CA 1.130 59.028 58.100 -0.338 0.000 1.254 410 Y CB -0.087 38.088 38.460 -0.475 0.000 1.000 410 Y HN 0.079 nan 8.280 nan 0.000 0.554 411 D N -1.304 118.586 120.400 -0.849 0.000 2.398 411 D HA 0.222 4.866 4.640 0.007 0.000 0.210 411 D C 1.811 177.975 176.300 -0.227 0.000 1.094 411 D CA 0.253 53.923 54.000 -0.551 0.000 0.839 411 D CB 0.046 40.399 40.800 -0.745 0.000 0.963 411 D HN 0.459 nan 8.370 nan 0.000 0.506 412 G N 1.676 110.337 108.800 -0.232 0.000 2.179 412 G HA2 -0.356 3.608 3.960 0.007 0.000 0.260 412 G HA3 -0.356 3.608 3.960 0.007 0.000 0.260 412 G C 0.690 175.504 174.900 -0.144 0.000 0.977 412 G CA 0.573 45.593 45.100 -0.133 0.000 0.641 412 G HN 0.612 nan 8.290 nan 0.000 0.533 413 K N -0.975 119.297 120.400 -0.212 0.000 2.592 413 K HA 0.559 4.883 4.320 0.007 0.000 0.203 413 K C 1.317 177.790 176.600 -0.212 0.000 1.070 413 K CA 0.350 56.532 56.287 -0.174 0.000 1.062 413 K CB 0.788 33.208 32.500 -0.135 0.000 0.814 413 K HN 1.441 nan 8.250 nan 0.000 0.502 414 G N 0.426 109.067 108.800 -0.265 0.000 2.176 414 G HA2 -0.233 3.732 3.960 0.007 0.000 0.232 414 G HA3 -0.233 3.732 3.960 0.007 0.000 0.232 414 G C 0.454 175.140 174.900 -0.357 0.000 0.986 414 G CA -0.414 44.535 45.100 -0.250 0.000 0.643 414 G HN 0.623 nan 8.290 nan 0.000 0.522 415 G N 0.654 109.079 108.800 -0.624 0.000 2.353 415 G HA2 0.524 4.489 3.960 0.007 0.000 0.239 415 G HA3 0.524 4.489 3.960 0.007 0.000 0.239 415 G C 0.182 174.626 174.900 -0.760 0.000 1.295 415 G CA 0.934 45.482 45.100 -0.921 0.000 0.884 415 G HN 1.187 nan 8.290 nan 0.000 0.537 416 K N 0.980 121.272 120.400 -0.179 0.000 2.509 416 K HA 0.567 4.891 4.320 0.007 0.000 0.266 416 K C -1.081 175.651 176.600 0.219 0.000 0.987 416 K CA -1.166 55.169 56.287 0.078 0.000 0.868 416 K CB 1.414 33.889 32.500 -0.042 0.000 1.421 416 K HN 0.242 nan 8.250 nan 0.000 0.444 417 F N 1.579 121.578 119.950 0.081 0.000 2.545 417 F HA 0.265 4.796 4.527 0.007 0.000 0.348 417 F C 0.978 176.602 175.800 -0.293 0.000 1.163 417 F CA 0.948 58.897 58.000 -0.084 0.000 1.331 417 F CB 0.636 39.644 39.000 0.013 0.000 1.138 417 F HN 0.755 nan 8.300 nan 0.000 0.602 418 G N 2.364 110.584 108.800 -0.967 0.000 2.664 418 G HA2 0.133 4.097 3.960 0.007 0.000 0.242 418 G HA3 0.133 4.097 3.960 0.007 0.000 0.242 418 G C -0.056 174.654 174.900 -0.317 0.000 1.225 418 G CA -0.012 44.717 45.100 -0.618 0.000 0.849 418 G HN 0.773 nan 8.290 nan 0.000 0.581 419 D N -1.580 118.726 120.400 -0.157 0.000 2.363 419 D HA 0.076 4.720 4.640 0.007 0.000 0.214 419 D C 0.472 176.744 176.300 -0.048 0.000 1.093 419 D CA -0.013 53.959 54.000 -0.047 0.000 0.837 419 D CB 0.297 41.081 40.800 -0.028 0.000 0.948 419 D HN 0.124 nan 8.370 nan 0.000 0.507 420 T N 0.327 114.827 114.554 -0.090 0.000 2.864 420 T HA 0.312 4.667 4.350 0.007 0.000 0.299 420 T C -0.629 174.028 174.700 -0.071 0.000 1.011 420 T CA -0.643 61.422 62.100 -0.058 0.000 0.975 420 T CB 1.552 70.394 68.868 -0.045 0.000 0.962 420 T HN 0.026 nan 8.240 nan 0.000 0.448 421 S N 3.002 118.687 115.700 -0.025 0.000 2.564 421 S HA 0.522 4.996 4.470 0.007 0.000 0.278 421 S C 0.279 174.871 174.600 -0.013 0.000 1.333 421 S CA -0.529 57.672 58.200 0.001 0.000 1.048 421 S CB -0.016 63.198 63.200 0.023 0.000 0.900 421 S HN 0.675 nan 8.310 nan 0.000 0.505 422 V N 2.676 122.589 119.914 -0.002 0.000 3.102 422 V HA 0.640 4.765 4.120 0.007 0.000 0.312 422 V C -0.241 175.852 176.094 -0.002 0.000 1.135 422 V CA -1.411 60.886 62.300 -0.004 0.000 1.022 422 V CB 1.405 33.229 31.823 0.003 0.000 1.056 422 V HN 0.937 nan 8.190 nan 0.000 0.436 423 K N 0.900 121.294 120.400 -0.009 0.000 2.472 423 K HA 0.329 4.654 4.320 0.007 0.000 0.280 423 K C -0.802 175.788 176.600 -0.017 0.000 1.028 423 K CA 0.283 56.558 56.287 -0.020 0.000 1.045 423 K CB -0.001 32.490 32.500 -0.014 0.000 0.902 423 K HN 1.014 nan 8.250 nan 0.000 0.478 424 C N 6.020 125.294 119.300 -0.044 0.000 2.727 424 C HA 0.370 4.835 4.460 0.007 0.000 0.369 424 C C -1.615 173.305 174.990 -0.118 0.000 1.067 424 C CA -0.644 58.336 59.018 -0.063 0.000 1.273 424 C CB 0.516 28.228 27.740 -0.046 0.000 1.778 424 C HN 0.863 nan 8.230 nan 0.000 0.467 425 E N 2.783 122.919 120.200 -0.107 0.000 2.212 425 E HA 0.506 4.860 4.350 0.007 0.000 0.268 425 E C -0.392 176.131 176.600 -0.129 0.000 0.902 425 E CA -0.226 56.108 56.400 -0.109 0.000 0.779 425 E CB 2.238 31.901 29.700 -0.061 0.000 1.172 425 E HN 0.683 nan 8.360 nan 0.000 0.409 426 T N -0.422 114.066 114.554 -0.111 0.000 2.888 426 T HA 0.211 4.566 4.350 0.007 0.000 0.284 426 T C 0.970 175.648 174.700 -0.036 0.000 1.017 426 T CA -0.376 61.669 62.100 -0.091 0.000 1.022 426 T CB 0.811 69.631 68.868 -0.079 0.000 1.013 426 T HN 0.391 nan 8.240 nan 0.000 0.465 427 S N 2.223 117.905 115.700 -0.031 0.000 2.562 427 S HA 0.120 4.594 4.470 0.007 0.000 0.221 427 S C 0.325 174.928 174.600 0.004 0.000 0.975 427 S CA 0.047 58.237 58.200 -0.016 0.000 0.918 427 S CB 0.038 63.219 63.200 -0.033 0.000 0.772 427 S HN 0.717 nan 8.310 nan 0.000 0.531 428 D N 1.140 121.552 120.400 0.019 0.000 2.336 428 D HA 0.215 4.860 4.640 0.007 0.000 0.248 428 D C 0.730 177.067 176.300 0.062 0.000 1.326 428 D CA -0.510 53.509 54.000 0.032 0.000 0.973 428 D CB 0.877 41.683 40.800 0.009 0.000 1.255 428 D HN 0.355 nan 8.370 nan 0.000 0.558 429 I N 0.013 120.636 120.570 0.088 0.000 3.291 429 I HA 0.113 4.287 4.170 0.007 0.000 0.279 429 I C 1.444 177.625 176.117 0.106 0.000 1.294 429 I CA 0.480 61.861 61.300 0.136 0.000 1.428 429 I CB 0.217 38.371 38.000 0.258 0.000 1.070 429 I HN 0.207 nan 8.210 nan 0.000 0.478 430 E N 1.275 121.516 120.200 0.069 0.000 2.102 430 E HA -0.092 4.263 4.350 0.007 0.000 0.190 430 E C 2.058 178.692 176.600 0.057 0.000 0.971 430 E CA 0.650 57.080 56.400 0.048 0.000 0.821 430 E CB 0.368 30.095 29.700 0.046 0.000 0.777 430 E HN 0.335 nan 8.360 nan 0.000 0.460 431 V N 0.431 120.381 119.914 0.059 0.000 3.406 431 V HA 0.072 4.196 4.120 0.007 0.000 0.263 431 V C 0.172 176.332 176.094 0.110 0.000 1.172 431 V CA 1.011 63.350 62.300 0.066 0.000 1.140 431 V CB 0.444 32.283 31.823 0.027 0.000 0.784 431 V HN 0.390 nan 8.190 nan 0.000 0.467 432 S N -1.587 114.185 115.700 0.120 0.000 2.625 432 S HA 0.744 5.219 4.470 0.007 0.000 0.271 432 S C -0.800 173.830 174.600 0.050 0.000 1.161 432 S CA -0.533 57.753 58.200 0.144 0.000 0.820 432 S CB 2.290 65.685 63.200 0.326 0.000 1.137 432 S HN 0.107 nan 8.310 nan 0.000 0.470 433 S N -0.225 115.454 115.700 -0.035 0.000 2.546 433 S HA 0.936 5.410 4.470 0.007 0.000 0.274 433 S C -1.182 173.215 174.600 -0.339 0.000 1.121 433 S CA -0.465 57.630 58.200 -0.174 0.000 0.887 433 S CB 1.639 64.814 63.200 -0.042 0.000 1.094 433 S HN 1.553 nan 8.310 nan 0.000 0.474 434 A N 1.954 124.397 122.820 -0.629 0.000 2.488 434 A HA 0.793 5.118 4.320 0.007 0.000 0.298 434 A C -2.198 174.905 177.584 -0.801 0.000 1.044 434 A CA -0.577 51.141 52.037 -0.533 0.000 0.693 434 A CB 0.911 19.704 19.000 -0.346 0.000 1.272 434 A HN 0.671 nan 8.150 nan 0.000 0.402 435 Y N 0.367 120.656 120.300 -0.019 0.000 2.442 435 Y HA 0.726 5.281 4.550 0.008 0.000 0.344 435 Y C 0.411 176.447 175.900 0.227 0.000 0.976 435 Y CA -0.320 57.826 58.100 0.077 0.000 1.040 435 Y CB 2.482 40.990 38.460 0.079 0.000 1.228 435 Y HN 1.016 nan 8.280 nan 0.000 0.451 436 A N 1.727 124.745 122.820 0.329 0.000 2.413 436 A HA 0.947 5.272 4.320 0.007 0.000 0.307 436 A C -0.731 176.885 177.584 0.053 0.000 1.087 436 A CA -0.418 51.742 52.037 0.206 0.000 0.750 436 A CB 1.441 20.494 19.000 0.087 0.000 1.296 436 A HN 0.890 nan 8.150 nan 0.000 0.423 437 S N -0.006 115.563 115.700 -0.218 0.000 2.588 437 S HA 0.794 5.268 4.470 0.007 0.000 0.269 437 S C -0.581 173.875 174.600 -0.240 0.000 1.157 437 S CA -0.242 57.736 58.200 -0.369 0.000 0.824 437 S CB 0.698 63.327 63.200 -0.952 0.000 1.126 437 S HN 1.728 nan 8.310 nan 0.000 0.464 438 I N -1.789 118.683 120.570 -0.163 0.000 3.294 438 I HA 0.886 5.060 4.170 0.007 0.000 0.311 438 I C -1.334 174.730 176.117 -0.088 0.000 1.111 438 I CA -1.615 59.651 61.300 -0.056 0.000 0.976 438 I CB 1.717 39.715 38.000 -0.003 0.000 1.260 438 I HN 0.449 nan 8.210 nan 0.000 0.474 439 V N 2.552 122.449 119.914 -0.028 0.000 2.347 439 V HA 0.619 4.743 4.120 0.007 0.000 0.280 439 V C 0.921 177.004 176.094 -0.019 0.000 1.021 439 V CA 0.653 62.929 62.300 -0.039 0.000 0.847 439 V CB -0.315 31.502 31.823 -0.009 0.000 0.990 439 V HN 1.245 nan 8.190 nan 0.000 0.444 440 G N 5.324 114.108 108.800 -0.026 0.000 2.565 440 G HA2 -0.241 3.724 3.960 0.007 0.000 0.295 440 G HA3 -0.241 3.724 3.960 0.007 0.000 0.295 440 G C 0.419 175.314 174.900 -0.009 0.000 1.165 440 G CA 0.496 45.588 45.100 -0.013 0.000 0.977 440 G HN 0.652 nan 8.290 nan 0.000 0.546 441 E N 1.412 121.612 120.200 -0.001 0.000 2.538 441 E HA 0.217 4.571 4.350 0.007 0.000 0.207 441 E C -0.041 176.564 176.600 0.010 0.000 1.002 441 E CA -0.024 56.378 56.400 0.003 0.000 0.952 441 E CB 0.674 30.376 29.700 0.004 0.000 1.031 441 E HN 0.464 nan 8.360 nan 0.000 0.476 442 D N 2.137 122.545 120.400 0.014 0.000 2.280 442 D HA 0.050 4.695 4.640 0.007 0.000 0.236 442 D C -0.063 176.263 176.300 0.044 0.000 1.082 442 D CA -0.275 53.740 54.000 0.025 0.000 0.834 442 D CB 1.194 42.009 40.800 0.024 0.000 1.100 442 D HN -0.115 nan 8.370 nan 0.000 0.486 443 D N 1.324 121.760 120.400 0.059 0.000 2.358 443 D HA 0.008 4.653 4.640 0.007 0.000 0.224 443 D C 1.033 177.436 176.300 0.172 0.000 1.123 443 D CA -0.186 53.880 54.000 0.110 0.000 0.833 443 D CB 0.253 41.128 40.800 0.124 0.000 0.946 443 D HN 0.037 nan 8.370 nan 0.000 0.505 444 S N 0.101 115.870 115.700 0.115 0.000 2.387 444 S HA -0.116 4.359 4.470 0.007 0.000 0.230 444 S C 0.822 175.544 174.600 0.204 0.000 1.035 444 S CA 0.944 59.218 58.200 0.124 0.000 1.014 444 S CB -0.067 63.173 63.200 0.066 0.000 0.836 444 S HN 0.327 nan 8.310 nan 0.000 0.466 445 K N 0.848 121.332 120.400 0.140 0.000 2.358 445 K HA 0.436 4.761 4.320 0.007 0.000 0.260 445 K C -1.477 175.124 176.600 0.002 0.000 0.956 445 K CA -0.534 55.786 56.287 0.055 0.000 0.834 445 K CB 1.900 34.426 32.500 0.043 0.000 1.102 445 K HN 0.000 nan 8.250 nan 0.000 0.431 446 L N 3.642 124.742 121.223 -0.206 0.000 2.287 446 L HA 0.351 4.695 4.340 0.007 0.000 0.287 446 L C -1.174 175.525 176.870 -0.285 0.000 1.022 446 L CA -0.285 54.414 54.840 -0.234 0.000 0.814 446 L CB 0.553 42.333 42.059 -0.465 0.000 1.217 446 L HN 0.536 nan 8.230 nan 0.000 0.420 447 H N 5.335 124.301 119.070 -0.174 0.000 2.489 447 H HA 0.659 5.220 4.556 0.008 0.000 0.322 447 H C -0.713 174.587 175.328 -0.048 0.000 1.091 447 H CA -0.022 55.964 56.048 -0.104 0.000 1.291 447 H CB 1.247 30.905 29.762 -0.174 0.000 1.436 447 H HN 0.558 nan 8.280 nan 0.000 0.480 448 I N 4.107 124.723 120.570 0.077 0.000 2.478 448 I HA 0.195 4.370 4.170 0.007 0.000 0.287 448 I C -0.808 175.279 176.117 -0.050 0.000 1.042 448 I CA -0.641 60.712 61.300 0.088 0.000 1.067 448 I CB 1.795 39.816 38.000 0.035 0.000 1.233 448 I HN 0.388 nan 8.210 nan 0.000 0.431 449 I N 6.716 127.247 120.570 -0.064 0.000 2.315 449 I HA 0.329 4.503 4.170 0.007 0.000 0.291 449 I C -0.503 175.550 176.117 -0.107 0.000 1.006 449 I CA -0.523 60.621 61.300 -0.261 0.000 1.265 449 I CB 1.399 39.136 38.000 -0.439 0.000 1.387 449 I HN 0.347 nan 8.210 nan 0.000 0.475 450 L N 8.665 129.813 121.223 -0.126 0.000 2.349 450 L HA 0.556 4.901 4.340 0.007 0.000 0.278 450 L C -1.238 175.531 176.870 -0.169 0.000 0.996 450 L CA -0.211 54.526 54.840 -0.172 0.000 0.825 450 L CB 1.315 43.285 42.059 -0.148 0.000 1.243 450 L HN 0.364 nan 8.230 nan 0.000 0.412 451 L N 4.591 125.721 121.223 -0.154 0.000 2.325 451 L HA 0.521 4.865 4.340 0.007 0.000 0.281 451 L C -0.487 176.384 176.870 0.002 0.000 1.004 451 L CA -0.635 54.160 54.840 -0.075 0.000 0.823 451 L CB 1.597 43.649 42.059 -0.012 0.000 1.236 451 L HN 0.605 nan 8.230 nan 0.000 0.415 452 N N 2.606 121.333 118.700 0.045 0.000 2.457 452 N HA 0.198 4.942 4.740 0.007 0.000 0.250 452 N C 0.192 175.742 175.510 0.065 0.000 0.982 452 N CA -0.263 52.880 53.050 0.156 0.000 0.941 452 N CB 1.114 39.719 38.487 0.197 0.000 1.120 452 N HN 0.466 nan 8.380 nan 0.000 0.505 453 K N 1.378 121.827 120.400 0.082 0.000 2.404 453 K HA 0.090 4.414 4.320 0.007 0.000 0.194 453 K C 0.196 176.839 176.600 0.072 0.000 1.023 453 K CA -0.274 56.052 56.287 0.064 0.000 1.094 453 K CB 0.105 32.656 32.500 0.084 0.000 0.841 453 K HN 0.446 nan 8.250 nan 0.000 0.523 454 N N 0.942 119.677 118.700 0.059 0.000 2.411 454 N HA -0.121 4.623 4.740 0.007 0.000 0.265 454 N C 0.358 175.902 175.510 0.058 0.000 1.266 454 N CA 0.534 53.620 53.050 0.061 0.000 0.889 454 N CB 0.351 38.850 38.487 0.019 0.000 1.069 454 N HN 0.117 nan 8.380 nan 0.000 0.476 455 Y N 2.218 122.533 120.300 0.024 0.000 2.263 455 Y HA -0.147 4.408 4.550 0.007 0.000 0.292 455 Y C 0.885 176.797 175.900 0.021 0.000 1.130 455 Y CA 1.653 59.771 58.100 0.029 0.000 1.179 455 Y CB 0.470 38.952 38.460 0.037 0.000 0.998 455 Y HN 0.649 nan 8.280 nan 0.000 0.532 456 D N -1.698 118.804 120.400 0.170 0.000 2.620 456 D HA 0.117 4.761 4.640 0.007 0.000 0.260 456 D C -0.523 175.805 176.300 0.046 0.000 1.367 456 D CA -0.330 53.734 54.000 0.107 0.000 0.805 456 D CB -0.505 40.379 40.800 0.141 0.000 1.096 456 D HN 0.439 nan 8.370 nan 0.000 0.488 457 Q N -0.558 119.256 119.800 0.022 0.000 2.418 457 Q HA 0.527 4.872 4.340 0.007 0.000 0.282 457 Q C -3.283 172.701 176.000 -0.027 0.000 1.044 457 Q CA -1.914 53.886 55.803 -0.005 0.000 0.813 457 Q CB 3.025 31.758 28.738 -0.008 0.000 1.428 457 Q HN -0.195 nan 8.270 nan 0.000 0.402 458 P HA 0.164 nan 4.420 nan 0.000 0.274 458 P C -0.777 176.460 177.300 -0.104 0.000 1.256 458 P CA -0.095 62.968 63.100 -0.061 0.000 0.795 458 P CB 0.971 32.632 31.700 -0.066 0.000 1.038 459 T N 0.322 114.785 114.554 -0.150 0.000 2.881 459 T HA 0.339 4.694 4.350 0.007 0.000 0.290 459 T C -0.458 173.969 174.700 -0.455 0.000 1.000 459 T CA -0.265 61.624 62.100 -0.351 0.000 0.978 459 T CB 0.869 69.438 68.868 -0.498 0.000 0.997 459 T HN 0.206 nan 8.240 nan 0.000 0.443 460 T N 3.674 117.967 114.554 -0.434 0.000 2.767 460 T HA 0.535 4.889 4.350 0.007 0.000 0.288 460 T C -0.703 173.755 174.700 -0.403 0.000 0.963 460 T CA -0.231 61.705 62.100 -0.273 0.000 1.019 460 T CB -0.074 68.710 68.868 -0.140 0.000 0.923 460 T HN 0.311 nan 8.240 nan 0.000 0.468 461 F N 3.080 123.050 119.950 0.033 0.000 2.444 461 F HA 0.403 4.935 4.527 0.008 0.000 0.342 461 F C 0.711 176.513 175.800 0.005 0.000 1.121 461 F CA -1.140 56.846 58.000 -0.023 0.000 0.997 461 F CB 1.137 40.152 39.000 0.025 0.000 1.130 461 F HN 0.348 nan 8.300 nan 0.000 0.454 462 N N 4.250 122.969 118.700 0.032 0.000 2.457 462 N HA 0.273 5.017 4.740 0.007 0.000 0.250 462 N C -1.075 174.342 175.510 -0.155 0.000 0.982 462 N CA -0.247 52.797 53.050 -0.011 0.000 0.941 462 N CB 0.780 39.249 38.487 -0.030 0.000 1.120 462 N HN 0.369 nan 8.380 nan 0.000 0.505 463 F N 0.559 120.277 119.950 -0.386 0.000 2.394 463 F HA 0.304 4.835 4.527 0.007 0.000 0.340 463 F C 0.813 176.411 175.800 -0.336 0.000 1.105 463 F CA -0.168 57.530 58.000 -0.502 0.000 1.124 463 F CB 1.206 39.498 39.000 -1.179 0.000 1.145 463 F HN 0.135 nan 8.300 nan 0.000 0.505 464 S N 4.385 120.075 115.700 -0.017 0.000 2.707 464 S HA 0.614 5.088 4.470 0.007 0.000 0.303 464 S C -0.739 173.900 174.600 0.066 0.000 1.132 464 S CA -0.526 57.686 58.200 0.020 0.000 1.046 464 S CB 0.825 64.022 63.200 -0.005 0.000 1.004 464 S HN 0.368 nan 8.310 nan 0.000 0.483 465 I N 2.386 123.025 120.570 0.116 0.000 2.433 465 I HA 0.397 4.572 4.170 0.007 0.000 0.292 465 I C -1.048 175.147 176.117 0.130 0.000 1.001 465 I CA -0.775 60.614 61.300 0.148 0.000 1.119 465 I CB 2.005 40.148 38.000 0.239 0.000 1.289 465 I HN 0.412 nan 8.210 nan 0.000 0.438 466 D N 4.339 124.801 120.400 0.103 0.000 2.329 466 D HA 0.541 5.186 4.640 0.007 0.000 0.232 466 D C -0.548 175.806 176.300 0.091 0.000 1.088 466 D CA 0.071 54.116 54.000 0.074 0.000 0.835 466 D CB 1.589 42.417 40.800 0.047 0.000 1.078 466 D HN 0.373 nan 8.370 nan 0.000 0.495 467 S N 0.287 116.029 115.700 0.069 0.000 2.596 467 S HA 0.406 4.881 4.470 0.007 0.000 0.270 467 S C 0.550 175.132 174.600 -0.030 0.000 1.155 467 S CA -0.574 57.658 58.200 0.053 0.000 0.827 467 S CB 1.214 64.492 63.200 0.131 0.000 1.130 467 S HN 0.284 nan 8.310 nan 0.000 0.467 468 S N 1.233 116.908 115.700 -0.043 0.000 2.558 468 S HA 0.308 4.782 4.470 0.007 0.000 0.217 468 S C 0.302 174.827 174.600 -0.126 0.000 0.975 468 S CA 0.016 58.179 58.200 -0.062 0.000 0.912 468 S CB -0.200 62.980 63.200 -0.034 0.000 0.776 468 S HN 0.485 nan 8.310 nan 0.000 0.526 469 K N 2.176 122.432 120.400 -0.240 0.000 2.221 469 K HA 0.350 4.674 4.320 0.007 0.000 0.243 469 K C -1.100 175.168 176.600 -0.554 0.000 0.968 469 K CA -0.495 55.556 56.287 -0.394 0.000 0.846 469 K CB 0.961 33.148 32.500 -0.521 0.000 1.141 469 K HN 0.136 nan 8.250 nan 0.000 0.434 470 N N 2.397 120.844 118.700 -0.422 0.000 2.546 470 N HA 0.139 4.883 4.740 0.007 0.000 0.238 470 N C -1.134 174.195 175.510 -0.300 0.000 0.984 470 N CA -0.255 52.610 53.050 -0.308 0.000 0.935 470 N CB 0.369 38.772 38.487 -0.140 0.000 1.122 470 N HN 0.296 nan 8.380 nan 0.000 0.510 471 Y N 1.166 121.458 120.300 -0.013 0.000 2.511 471 Y HA 0.031 4.586 4.550 0.007 0.000 0.332 471 Y C 2.058 177.922 175.900 -0.060 0.000 1.177 471 Y CA -0.004 58.071 58.100 -0.043 0.000 1.422 471 Y CB 0.970 39.400 38.460 -0.049 0.000 1.271 471 Y HN 0.464 nan 8.280 nan 0.000 0.550 472 T N -0.333 114.265 114.554 0.072 0.000 2.959 472 T HA 0.347 4.702 4.350 0.007 0.000 0.254 472 T C 0.129 174.790 174.700 -0.065 0.000 1.003 472 T CA -0.005 62.092 62.100 -0.006 0.000 0.950 472 T CB 0.201 69.060 68.868 -0.016 0.000 1.090 472 T HN 0.519 nan 8.240 nan 0.000 0.503 473 I N 0.185 120.701 120.570 -0.089 0.000 2.827 473 I HA 0.647 4.822 4.170 0.007 0.000 0.298 473 I C -1.679 174.288 176.117 -0.249 0.000 1.235 473 I CA -1.170 60.027 61.300 -0.171 0.000 1.021 473 I CB 2.162 40.087 38.000 -0.125 0.000 1.259 473 I HN 0.214 nan 8.210 nan 0.000 0.427 474 G N 5.714 114.297 108.800 -0.363 0.000 2.782 474 G HA2 0.338 4.302 3.960 0.007 0.000 0.289 474 G HA3 0.338 4.302 3.960 0.007 0.000 0.289 474 G C -1.167 173.503 174.900 -0.384 0.000 1.463 474 G CA -0.522 44.318 45.100 -0.434 0.000 1.019 474 G HN 0.570 nan 8.290 nan 0.000 0.536 475 N N 0.399 118.936 118.700 -0.272 0.000 2.513 475 N HA 0.464 5.208 4.740 0.007 0.000 0.274 475 N C -0.428 174.855 175.510 -0.379 0.000 1.189 475 N CA -0.014 52.828 53.050 -0.347 0.000 0.975 475 N CB 2.396 40.729 38.487 -0.256 0.000 1.157 475 N HN 0.174 nan 8.380 nan 0.000 0.465 476 V N 1.629 121.183 119.914 -0.601 0.000 2.709 476 V HA 0.481 4.605 4.120 0.007 0.000 0.308 476 V C -0.749 175.046 176.094 -0.498 0.000 1.062 476 V CA -0.882 61.197 62.300 -0.368 0.000 0.901 476 V CB 2.463 34.127 31.823 -0.264 0.000 1.003 476 V HN 0.555 nan 8.190 nan 0.000 0.425 477 W N 2.277 123.531 121.300 -0.076 0.000 2.819 477 W HA 0.842 5.507 4.660 0.008 0.000 0.337 477 W C -0.177 176.354 176.519 0.021 0.000 1.077 477 W CA -0.564 56.781 57.345 -0.001 0.000 1.226 477 W CB 2.556 32.035 29.460 0.031 0.000 1.419 477 W HN 0.754 nan 8.180 nan 0.000 0.502 478 A N 2.747 125.709 122.820 0.237 0.000 2.610 478 A HA 0.869 5.194 4.320 0.007 0.000 0.291 478 A C -1.901 175.813 177.584 0.217 0.000 1.086 478 A CA -0.672 51.445 52.037 0.134 0.000 0.677 478 A CB 1.609 20.636 19.000 0.044 0.000 1.278 478 A HN 0.582 nan 8.150 nan 0.000 0.414 479 F N -0.146 119.876 119.950 0.120 0.000 2.603 479 F HA 0.945 5.476 4.527 0.007 0.000 0.317 479 F C -0.483 175.395 175.800 0.130 0.000 1.066 479 F CA -0.687 57.389 58.000 0.127 0.000 0.941 479 F CB 1.701 40.784 39.000 0.139 0.000 1.291 479 F HN 0.774 nan 8.300 nan 0.000 0.472 480 D N -0.590 120.064 120.400 0.425 0.000 2.970 480 D HA 0.287 4.931 4.640 0.007 0.000 0.344 480 D C 0.177 176.635 176.300 0.263 0.000 1.365 480 D CA -0.882 53.255 54.000 0.229 0.000 0.910 480 D CB 0.809 41.657 40.800 0.080 0.000 1.445 480 D HN 0.472 nan 8.370 nan 0.000 0.532 481 R N -0.460 120.084 120.500 0.074 0.000 2.189 481 R HA 0.128 4.473 4.340 0.007 0.000 0.223 481 R C 1.961 178.337 176.300 0.128 0.000 1.092 481 R CA 1.314 57.436 56.100 0.036 0.000 0.989 481 R CB -0.460 29.799 30.300 -0.069 0.000 0.876 481 R HN 0.574 nan 8.270 nan 0.000 0.457 482 G N -0.477 108.395 108.800 0.119 0.000 2.422 482 G HA2 -0.150 3.815 3.960 0.007 0.000 0.218 482 G HA3 -0.150 3.815 3.960 0.007 0.000 0.218 482 G C 0.332 175.305 174.900 0.121 0.000 1.140 482 G CA 0.612 45.773 45.100 0.101 0.000 0.775 482 G HN 0.290 nan 8.290 nan 0.000 0.545 483 S N -2.122 113.679 115.700 0.169 0.000 2.580 483 S HA 0.343 4.818 4.470 0.007 0.000 0.281 483 S C 0.700 175.321 174.600 0.035 0.000 1.129 483 S CA 0.392 58.645 58.200 0.089 0.000 0.862 483 S CB 0.925 64.153 63.200 0.046 0.000 1.090 483 S HN 0.434 nan 8.310 nan 0.000 0.451 484 S N 2.429 117.928 115.700 -0.335 0.000 2.562 484 S HA 0.150 4.625 4.470 0.007 0.000 0.221 484 S C 0.453 174.870 174.600 -0.305 0.000 0.975 484 S CA -0.082 57.702 58.200 -0.693 0.000 0.918 484 S CB -0.510 61.909 63.200 -1.303 0.000 0.772 484 S HN 0.628 nan 8.310 nan 0.000 0.531 485 N N 2.261 120.883 118.700 -0.130 0.000 2.483 485 N HA 0.271 5.016 4.740 0.007 0.000 0.264 485 N C -0.511 175.043 175.510 0.074 0.000 1.197 485 N CA 0.077 53.104 53.050 -0.039 0.000 0.927 485 N CB 0.485 38.968 38.487 -0.007 0.000 1.065 485 N HN 0.381 nan 8.380 nan 0.000 0.461 486 I N 1.694 122.332 120.570 0.115 0.000 2.396 486 I HA 0.054 4.229 4.170 0.007 0.000 0.289 486 I C 0.774 177.035 176.117 0.240 0.000 1.056 486 I CA -0.141 61.305 61.300 0.244 0.000 1.365 486 I CB 0.362 38.526 38.000 0.273 0.000 1.407 486 I HN 0.433 nan 8.210 nan 0.000 0.509 487 T N 2.395 117.088 114.554 0.231 0.000 2.887 487 T HA 0.349 4.703 4.350 0.007 0.000 0.288 487 T C -0.548 174.209 174.700 0.095 0.000 1.021 487 T CA -0.917 61.283 62.100 0.168 0.000 1.000 487 T CB 1.872 70.794 68.868 0.090 0.000 1.034 487 T HN 0.565 nan 8.240 nan 0.000 0.467 488 Q N 1.550 121.326 119.800 -0.039 0.000 2.332 488 Q HA 0.306 4.651 4.340 0.007 0.000 0.263 488 Q C -0.303 175.518 176.000 -0.299 0.000 0.979 488 Q CA -0.541 54.980 55.803 -0.469 0.000 0.885 488 Q CB 0.514 28.931 28.738 -0.535 0.000 1.218 488 Q HN 0.480 nan 8.270 nan 0.000 0.405 489 R N 1.644 121.929 120.500 -0.358 0.000 2.893 489 R HA 0.428 4.772 4.340 0.007 0.000 0.245 489 R C -0.522 175.647 176.300 -0.219 0.000 1.192 489 R CA -0.805 55.179 56.100 -0.193 0.000 1.077 489 R CB 0.419 30.666 30.300 -0.088 0.000 1.253 489 R HN 0.622 nan 8.270 nan 0.000 0.505 490 T N 4.303 118.784 114.554 -0.121 0.000 2.902 490 T HA 0.124 4.479 4.350 0.007 0.000 0.301 490 T C -1.857 172.748 174.700 -0.158 0.000 1.012 490 T CA -0.507 61.523 62.100 -0.116 0.000 1.151 490 T CB 0.173 69.011 68.868 -0.051 0.000 0.946 490 T HN 0.330 nan 8.240 nan 0.000 0.542 491 P HA 0.269 nan 4.420 nan 0.000 0.272 491 P C -0.421 176.737 177.300 -0.237 0.000 1.223 491 P CA -0.458 62.489 63.100 -0.255 0.000 0.784 491 P CB 0.705 32.266 31.700 -0.232 0.000 0.923 492 I N 2.251 122.606 120.570 -0.359 0.000 2.396 492 I HA 0.009 4.184 4.170 0.007 0.000 0.289 492 I C 1.576 177.500 176.117 -0.323 0.000 1.056 492 I CA -0.041 61.020 61.300 -0.398 0.000 1.365 492 I CB 1.117 38.660 38.000 -0.761 0.000 1.407 492 I HN 0.209 nan 8.210 nan 0.000 0.509 493 V N 1.760 121.554 119.914 -0.201 0.000 3.548 493 V HA 0.295 4.420 4.120 0.007 0.000 0.279 493 V C 0.645 176.682 176.094 -0.095 0.000 1.446 493 V CA -0.024 62.188 62.300 -0.145 0.000 1.023 493 V CB 0.280 32.045 31.823 -0.096 0.000 0.820 493 V HN 0.746 nan 8.190 nan 0.000 0.438 494 N N 2.129 120.791 118.700 -0.065 0.000 2.949 494 N HA 0.442 5.187 4.740 0.007 0.000 0.243 494 N C -0.845 174.688 175.510 0.040 0.000 1.113 494 N CA -0.155 52.893 53.050 -0.003 0.000 0.980 494 N CB 0.290 38.795 38.487 0.030 0.000 1.256 494 N HN 0.566 nan 8.380 nan 0.000 0.508 495 I N 2.358 122.940 120.570 0.020 0.000 2.330 495 I HA 0.252 4.427 4.170 0.007 0.000 0.289 495 I C 0.118 176.290 176.117 0.091 0.000 1.001 495 I CA -0.604 60.752 61.300 0.093 0.000 1.193 495 I CB 1.179 39.204 38.000 0.042 0.000 1.345 495 I HN -0.082 nan 8.210 nan 0.000 0.461 496 K N 6.071 126.541 120.400 0.117 0.000 2.367 496 K HA 0.248 4.573 4.320 0.007 0.000 0.263 496 K C -0.834 175.816 176.600 0.083 0.000 1.000 496 K CA -0.686 55.649 56.287 0.080 0.000 0.891 496 K CB 1.120 33.661 32.500 0.069 0.000 1.117 496 K HN 0.536 nan 8.250 nan 0.000 0.443 497 D N 2.894 123.331 120.400 0.061 0.000 2.689 497 D HA -0.199 4.446 4.640 0.007 0.000 0.237 497 D C -0.524 175.827 176.300 0.085 0.000 1.148 497 D CA 0.647 54.679 54.000 0.053 0.000 0.656 497 D CB -0.868 39.956 40.800 0.040 0.000 1.050 497 D HN 0.780 nan 8.370 nan 0.000 0.426 498 N N -1.318 117.458 118.700 0.126 0.000 2.747 498 N HA -0.191 4.554 4.740 0.007 0.000 0.249 498 N C -0.178 175.468 175.510 0.226 0.000 1.107 498 N CA 1.773 54.949 53.050 0.209 0.000 0.707 498 N CB -1.392 37.208 38.487 0.188 0.000 1.054 498 N HN 0.725 nan 8.380 nan 0.000 0.555 499 T N -2.167 112.515 114.554 0.214 0.000 2.893 499 T HA 0.833 5.188 4.350 0.007 0.000 0.291 499 T C -0.346 174.524 174.700 0.284 0.000 1.028 499 T CA -0.829 61.367 62.100 0.161 0.000 0.995 499 T CB 2.374 71.295 68.868 0.090 0.000 1.051 499 T HN 0.307 nan 8.240 nan 0.000 0.470 500 F N -1.811 118.215 119.950 0.127 0.000 2.741 500 F HA 0.746 5.277 4.527 0.007 0.000 0.311 500 F C -1.334 174.584 175.800 0.197 0.000 1.149 500 F CA -1.076 56.988 58.000 0.106 0.000 0.930 500 F CB 1.044 40.056 39.000 0.020 0.000 1.312 500 F HN 0.615 nan 8.300 nan 0.000 0.450 501 T N 1.683 116.469 114.554 0.386 0.000 2.824 501 T HA 0.514 4.869 4.350 0.007 0.000 0.282 501 T C -2.255 172.752 174.700 0.512 0.000 0.993 501 T CA -0.482 61.816 62.100 0.331 0.000 0.967 501 T CB 1.187 70.172 68.868 0.195 0.000 0.960 501 T HN 0.670 nan 8.240 nan 0.000 0.441 502 Y N 1.909 122.430 120.300 0.369 0.000 2.332 502 Y HA 0.436 4.990 4.550 0.007 0.000 0.325 502 Y C -0.568 175.526 175.900 0.323 0.000 1.054 502 Y CA -0.778 57.527 58.100 0.342 0.000 1.119 502 Y CB 1.465 40.180 38.460 0.425 0.000 1.168 502 Y HN 0.567 nan 8.280 nan 0.000 0.439 503 T N 6.073 120.546 114.554 -0.135 0.000 2.767 503 T HA 0.549 4.903 4.350 0.007 0.000 0.288 503 T C -0.771 173.720 174.700 -0.348 0.000 0.963 503 T CA -0.426 61.583 62.100 -0.152 0.000 1.019 503 T CB 0.755 69.559 68.868 -0.107 0.000 0.923 503 T HN 0.366 nan 8.240 nan 0.000 0.468 504 V N 6.920 126.756 119.914 -0.129 0.000 2.459 504 V HA 0.376 4.501 4.120 0.007 0.000 0.295 504 V C -2.149 173.918 176.094 -0.045 0.000 1.029 504 V CA -2.334 59.906 62.300 -0.100 0.000 0.874 504 V CB 1.547 33.450 31.823 0.133 0.000 0.985 504 V HN 0.667 nan 8.190 nan 0.000 0.438 505 P HA 0.188 nan 4.420 nan 0.000 0.271 505 P C -0.299 176.981 177.300 -0.033 0.000 1.233 505 P CA -0.070 63.002 63.100 -0.047 0.000 0.789 505 P CB 0.435 32.108 31.700 -0.045 0.000 0.951 506 A N 1.920 124.716 122.820 -0.040 0.000 2.520 506 A HA 0.118 4.442 4.320 0.007 0.000 0.235 506 A C 0.351 177.881 177.584 -0.090 0.000 1.065 506 A CA -0.063 51.943 52.037 -0.053 0.000 0.764 506 A CB -1.122 17.846 19.000 -0.055 0.000 1.002 506 A HN 0.709 nan 8.150 nan 0.000 0.502 507 L N 0.667 121.821 121.223 -0.115 0.000 3.887 507 L HA -0.200 4.145 4.340 0.007 0.000 0.546 507 L C 0.006 176.803 176.870 -0.121 0.000 1.196 507 L CA 0.585 55.331 54.840 -0.155 0.000 0.777 507 L CB -2.203 39.678 42.059 -0.296 0.000 1.346 507 L HN 0.805 nan 8.230 nan 0.000 0.810 508 T N 0.179 114.671 114.554 -0.103 0.000 2.893 508 T HA 0.752 5.107 4.350 0.007 0.000 0.293 508 T C -0.045 174.517 174.700 -0.229 0.000 1.027 508 T CA -0.051 61.964 62.100 -0.142 0.000 0.988 508 T CB 2.135 70.957 68.868 -0.076 0.000 1.043 508 T HN 0.432 nan 8.240 nan 0.000 0.461 509 A N 1.696 124.227 122.820 -0.482 0.000 2.304 509 A HA 0.702 5.026 4.320 0.007 0.000 0.314 509 A C -0.293 177.048 177.584 -0.405 0.000 1.187 509 A CA -0.580 51.115 52.037 -0.571 0.000 0.810 509 A CB 0.251 18.540 19.000 -1.184 0.000 1.183 509 A HN 0.959 nan 8.150 nan 0.000 0.487 510 C N 0.868 120.054 119.300 -0.190 0.000 2.614 510 C HA 0.710 5.175 4.460 0.007 0.000 0.320 510 C C -0.006 174.964 174.990 -0.034 0.000 1.200 510 C CA -0.453 58.534 59.018 -0.052 0.000 1.700 510 C CB 1.075 28.840 27.740 0.041 0.000 2.275 510 C HN 0.992 nan 8.230 nan 0.000 0.492 511 H N 1.052 120.079 119.070 -0.071 0.000 2.800 511 H HA 0.650 5.210 4.556 0.007 0.000 0.322 511 H C -1.066 174.201 175.328 -0.102 0.000 0.979 511 H CA -0.481 55.485 56.048 -0.136 0.000 1.277 511 H CB 0.467 30.081 29.762 -0.248 0.000 1.484 511 H HN 0.619 nan 8.280 nan 0.000 0.512 512 I N 5.834 126.459 120.570 0.093 0.000 2.392 512 I HA 0.247 4.422 4.170 0.007 0.000 0.295 512 I C -0.565 175.507 176.117 -0.074 0.000 0.985 512 I CA -1.029 60.229 61.300 -0.070 0.000 1.221 512 I CB 1.853 39.698 38.000 -0.258 0.000 1.366 512 I HN 0.325 nan 8.210 nan 0.000 0.467 513 V N 7.407 127.228 119.914 -0.156 0.000 2.349 513 V HA 0.379 4.503 4.120 0.007 0.000 0.284 513 V C -0.073 175.839 176.094 -0.303 0.000 1.014 513 V CA -0.480 61.633 62.300 -0.312 0.000 0.826 513 V CB 1.371 33.031 31.823 -0.271 0.000 1.009 513 V HN 0.487 nan 8.190 nan 0.000 0.431 514 L N 5.751 126.733 121.223 -0.402 0.000 2.312 514 L HA 0.707 5.051 4.340 0.007 0.000 0.281 514 L C 0.390 177.113 176.870 -0.245 0.000 1.070 514 L CA -0.011 54.578 54.840 -0.418 0.000 0.805 514 L CB 1.277 42.895 42.059 -0.735 0.000 1.174 514 L HN 0.822 nan 8.230 nan 0.000 0.434 515 E N 0.000 120.194 120.200 -0.010 0.000 2.725 515 E HA 0.000 4.354 4.350 0.007 0.000 0.291 515 E CA 0.000 56.492 56.400 0.154 0.000 0.976 515 E CB 0.000 29.724 29.700 0.040 0.000 0.812 515 E HN 0.000 nan 8.360 nan 0.000 0.440