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 2eo7_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 -0.056 0.000 0.836 7 A CB 0.000 18.968 19.000 -0.052 0.000 0.831 8 K N 1.674 122.014 120.400 -0.100 0.000 2.276 8 K HA 0.618 4.943 4.320 0.008 0.000 0.285 8 K C -1.025 175.458 176.600 -0.196 0.000 1.062 8 K CA -0.039 56.169 56.287 -0.132 0.000 0.918 8 K CB 0.907 33.325 32.500 -0.136 0.000 1.055 8 K HN 0.620 nan 8.250 nan 0.000 0.477 9 V N 5.216 125.023 119.914 -0.178 0.000 2.487 9 V HA 0.514 4.639 4.120 0.008 0.000 0.298 9 V C -0.805 175.162 176.094 -0.213 0.000 1.028 9 V CA -0.957 61.222 62.300 -0.203 0.000 0.860 9 V CB 1.819 33.568 31.823 -0.123 0.000 0.991 9 V HN 0.511 nan 8.190 nan 0.000 0.427 10 V N 3.360 123.097 119.914 -0.295 0.000 2.656 10 V HA 0.514 4.639 4.120 0.008 0.000 0.307 10 V C -0.919 175.103 176.094 -0.120 0.000 1.051 10 V CA -0.767 61.412 62.300 -0.203 0.000 0.893 10 V CB 2.310 33.981 31.823 -0.253 0.000 0.999 10 V HN 0.824 nan 8.190 nan 0.000 0.426 11 D N 4.347 124.689 120.400 -0.096 0.000 2.177 11 D HA 0.496 5.141 4.640 0.008 0.000 0.247 11 D C -0.624 175.567 176.300 -0.182 0.000 1.063 11 D CA -0.195 53.727 54.000 -0.129 0.000 0.867 11 D CB 2.178 42.919 40.800 -0.097 0.000 1.168 11 D HN 0.152 nan 8.370 nan 0.000 0.445 12 I N 1.733 122.091 120.570 -0.353 0.000 2.406 12 I HA 0.296 4.471 4.170 0.008 0.000 0.290 12 I C 0.249 176.189 176.117 -0.295 0.000 0.999 12 I CA -0.614 60.417 61.300 -0.447 0.000 1.124 12 I CB 1.590 38.971 38.000 -1.031 0.000 1.289 12 I HN 0.187 nan 8.210 nan 0.000 0.441 13 R N 7.081 127.485 120.500 -0.160 0.000 2.393 13 R HA 0.745 5.090 4.340 0.008 0.000 0.315 13 R C -1.544 174.736 176.300 -0.033 0.000 0.952 13 R CA -0.419 55.637 56.100 -0.073 0.000 0.842 13 R CB 1.332 31.600 30.300 -0.054 0.000 1.163 13 R HN 0.592 nan 8.270 nan 0.000 0.450 14 I N 2.737 123.318 120.570 0.017 0.000 2.530 14 I HA 0.284 4.459 4.170 0.008 0.000 0.297 14 I C -0.864 175.281 176.117 0.047 0.000 1.011 14 I CA -0.807 60.515 61.300 0.038 0.000 1.107 14 I CB 2.214 40.261 38.000 0.080 0.000 1.285 14 I HN 0.560 nan 8.210 nan 0.000 0.436 15 D N 3.453 123.875 120.400 0.035 0.000 2.421 15 D HA 0.125 4.770 4.640 0.008 0.000 0.254 15 D C 0.913 177.237 176.300 0.040 0.000 1.238 15 D CA -0.350 53.674 54.000 0.039 0.000 0.919 15 D CB 1.527 42.340 40.800 0.022 0.000 1.152 15 D HN 0.674 nan 8.370 nan 0.000 0.552 16 T N -0.285 114.306 114.554 0.062 0.000 3.051 16 T HA -0.131 4.223 4.350 0.008 0.000 0.269 16 T C 1.475 176.197 174.700 0.037 0.000 1.127 16 T CA 1.308 63.443 62.100 0.058 0.000 1.107 16 T CB -0.074 68.855 68.868 0.101 0.000 0.898 16 T HN 0.227 nan 8.240 nan 0.000 0.517 17 S N 0.277 115.995 115.700 0.030 0.000 2.517 17 S HA 0.616 5.091 4.470 0.008 0.000 0.214 17 S C 0.838 175.445 174.600 0.011 0.000 0.991 17 S CA -0.261 57.950 58.200 0.018 0.000 0.906 17 S CB -0.055 63.155 63.200 0.016 0.000 0.789 17 S HN 0.763 nan 8.310 nan 0.000 0.513 18 A N 1.342 124.168 122.820 0.010 0.000 2.312 18 A HA 0.659 4.984 4.320 0.008 0.000 0.328 18 A C 0.371 177.952 177.584 -0.005 0.000 1.158 18 A CA -0.538 51.500 52.037 0.002 0.000 0.821 18 A CB 0.151 19.152 19.000 0.002 0.000 1.170 18 A HN 0.414 nan 8.150 nan 0.000 0.490 19 E N -0.210 119.984 120.200 -0.010 0.000 2.440 19 E HA -0.199 4.156 4.350 0.008 0.000 0.246 19 E C -0.371 176.216 176.600 -0.022 0.000 1.165 19 E CA 0.641 57.029 56.400 -0.020 0.000 0.726 19 E CB -1.191 28.489 29.700 -0.032 0.000 1.271 19 E HN 0.663 nan 8.360 nan 0.000 0.397 20 R N 1.290 121.782 120.500 -0.013 0.000 2.449 20 R HA 0.241 4.585 4.340 0.008 0.000 0.296 20 R C 0.322 176.613 176.300 -0.015 0.000 1.047 20 R CA 0.549 56.642 56.100 -0.013 0.000 1.018 20 R CB 0.618 30.914 30.300 -0.007 0.000 0.962 20 R HN 0.075 nan 8.270 nan 0.000 0.428 21 K N 4.484 124.873 120.400 -0.017 0.000 2.543 21 K HA 0.332 4.657 4.320 0.008 0.000 0.255 21 K C -2.742 173.852 176.600 -0.010 0.000 0.934 21 K CA -1.964 54.314 56.287 -0.016 0.000 0.810 21 K CB 2.260 34.743 32.500 -0.028 0.000 1.315 21 K HN 0.256 nan 8.250 nan 0.000 0.433 22 P HA 0.133 nan 4.420 nan 0.000 0.271 22 P C -0.527 176.775 177.300 0.003 0.000 1.216 22 P CA -0.047 63.052 63.100 -0.002 0.000 0.776 22 P CB 0.709 32.412 31.700 0.004 0.000 0.881 23 I N 1.709 122.284 120.570 0.008 0.000 2.315 23 I HA 0.094 4.269 4.170 0.008 0.000 0.291 23 I C 1.178 177.275 176.117 -0.033 0.000 1.006 23 I CA -0.560 60.750 61.300 0.017 0.000 1.265 23 I CB 1.179 39.238 38.000 0.099 0.000 1.387 23 I HN 0.328 nan 8.210 nan 0.000 0.475 24 S N 8.626 124.281 115.700 -0.074 0.000 2.537 24 S HA 0.137 4.612 4.470 0.008 0.000 0.286 24 S C -1.000 173.414 174.600 -0.309 0.000 1.299 24 S CA -1.064 57.029 58.200 -0.178 0.000 1.067 24 S CB 0.680 63.803 63.200 -0.129 0.000 0.864 24 S HN 0.478 nan 8.310 nan 0.000 0.494 25 P HA -0.060 nan 4.420 nan 0.000 0.230 25 P C 0.099 177.213 177.300 -0.309 0.000 1.158 25 P CA 0.970 63.863 63.100 -0.345 0.000 0.769 25 P CB -0.113 31.342 31.700 -0.409 0.000 0.807 26 Y N 0.167 120.367 120.300 -0.168 0.000 2.471 26 Y HA 0.170 4.725 4.550 0.008 0.000 0.286 26 Y C 2.200 177.933 175.900 -0.278 0.000 1.188 26 Y CA -0.491 57.471 58.100 -0.230 0.000 1.286 26 Y CB -1.323 36.853 38.460 -0.473 0.000 1.072 26 Y HN -0.014 nan 8.280 nan 0.000 0.517 27 I N -3.707 116.661 120.570 -0.337 0.000 3.291 27 I HA -0.081 4.093 4.170 0.008 0.000 0.279 27 I C 0.060 175.991 176.117 -0.309 0.000 1.294 27 I CA 0.818 61.887 61.300 -0.384 0.000 1.428 27 I CB -0.448 37.245 38.000 -0.511 0.000 1.070 27 I HN -0.039 nan 8.210 nan 0.000 0.478 28 Y N 2.709 123.058 120.300 0.082 0.000 2.867 28 Y HA 0.611 5.166 4.550 0.008 0.000 0.351 28 Y C 1.176 177.154 175.900 0.131 0.000 1.046 28 Y CA -0.799 57.358 58.100 0.095 0.000 1.520 28 Y CB -0.334 38.161 38.460 0.058 0.000 1.337 28 Y HN 0.100 nan 8.280 nan 0.000 0.525 29 G N 0.058 109.006 108.800 0.247 0.000 2.552 29 G HA2 0.615 4.580 3.960 0.008 0.000 0.318 29 G HA3 0.615 4.580 3.960 0.008 0.000 0.318 29 G C -0.613 174.427 174.900 0.234 0.000 1.240 29 G CA -0.554 44.676 45.100 0.215 0.000 1.002 29 G HN 0.251 nan 8.290 nan 0.000 0.493 30 S N -1.844 113.968 115.700 0.187 0.000 2.607 30 S HA 0.410 4.885 4.470 0.008 0.000 0.273 30 S C 0.126 174.806 174.600 0.135 0.000 1.148 30 S CA -0.903 57.403 58.200 0.175 0.000 0.833 30 S CB 1.977 65.278 63.200 0.169 0.000 1.130 30 S HN 0.439 nan 8.310 nan 0.000 0.470 31 N N 0.068 118.801 118.700 0.054 0.000 2.439 31 N HA 0.105 4.850 4.740 0.008 0.000 0.176 31 N C -0.085 175.412 175.510 -0.022 0.000 1.029 31 N CA 0.674 53.745 53.050 0.034 0.000 0.886 31 N CB -0.003 38.425 38.487 -0.098 0.000 1.057 31 N HN 0.547 nan 8.380 nan 0.000 0.437 32 Q N 0.881 120.588 119.800 -0.156 0.000 2.169 32 Q HA 0.274 4.618 4.340 0.008 0.000 0.234 32 Q C -0.601 175.379 176.000 -0.034 0.000 0.980 32 Q CA -0.138 55.589 55.803 -0.128 0.000 0.941 32 Q CB 0.890 29.486 28.738 -0.237 0.000 1.199 32 Q HN 0.066 nan 8.270 nan 0.000 0.496 33 E N 0.884 121.063 120.200 -0.034 0.000 2.129 33 E HA 0.236 4.590 4.350 0.008 0.000 0.283 33 E C -0.628 175.963 176.600 -0.015 0.000 1.080 33 E CA -0.048 56.332 56.400 -0.033 0.000 0.867 33 E CB 0.345 30.022 29.700 -0.039 0.000 1.056 33 E HN 0.289 nan 8.360 nan 0.000 0.404 34 L N 2.055 123.277 121.223 -0.003 0.000 2.332 34 L HA 0.312 4.657 4.340 0.008 0.000 0.269 34 L C 0.313 177.175 176.870 -0.014 0.000 1.016 34 L CA -0.949 53.896 54.840 0.008 0.000 0.809 34 L CB 1.146 43.226 42.059 0.034 0.000 1.280 34 L HN 0.397 nan 8.230 nan 0.000 0.447 35 D N 2.277 122.663 120.400 -0.022 0.000 2.896 35 D HA 0.454 5.099 4.640 0.008 0.000 0.240 35 D C -0.293 175.979 176.300 -0.047 0.000 1.193 35 D CA 0.281 54.258 54.000 -0.038 0.000 0.983 35 D CB 0.695 41.467 40.800 -0.046 0.000 1.074 35 D HN 0.533 nan 8.370 nan 0.000 0.496 36 A N 0.030 122.829 122.820 -0.035 0.000 2.605 36 A HA 0.499 4.823 4.320 0.008 0.000 0.294 36 A C -0.298 177.275 177.584 -0.019 0.000 1.062 36 A CA -0.742 51.275 52.037 -0.033 0.000 0.682 36 A CB 1.279 20.260 19.000 -0.031 0.000 1.278 36 A HN 0.014 nan 8.150 nan 0.000 0.410 37 T N 1.833 116.375 114.554 -0.021 0.000 2.761 37 T HA 0.502 4.856 4.350 0.008 0.000 0.296 37 T C 0.320 175.032 174.700 0.021 0.000 0.934 37 T CA 0.239 62.330 62.100 -0.016 0.000 1.091 37 T CB 0.036 68.880 68.868 -0.041 0.000 0.896 37 T HN 1.531 nan 8.240 nan 0.000 0.515 38 V N 1.572 121.511 119.914 0.043 0.000 2.919 38 V HA 0.807 4.932 4.120 0.008 0.000 0.316 38 V C 0.788 176.955 176.094 0.121 0.000 1.077 38 V CA -0.728 61.633 62.300 0.101 0.000 0.977 38 V CB 1.754 33.637 31.823 0.101 0.000 1.039 38 V HN 0.826 nan 8.190 nan 0.000 0.441 39 T N -1.734 112.937 114.554 0.195 0.000 3.044 39 T HA 0.740 5.094 4.350 0.008 0.000 0.260 39 T C 0.287 175.143 174.700 0.259 0.000 1.019 39 T CA 0.439 62.675 62.100 0.227 0.000 0.921 39 T CB 0.111 69.155 68.868 0.294 0.000 1.053 39 T HN 1.835 nan 8.240 nan 0.000 0.533 40 A N 0.883 123.823 122.820 0.200 0.000 2.566 40 A HA 0.729 5.054 4.320 0.008 0.000 0.297 40 A C -1.582 176.093 177.584 0.151 0.000 1.059 40 A CA -0.932 51.213 52.037 0.180 0.000 0.691 40 A CB 1.475 20.542 19.000 0.112 0.000 1.282 40 A HN 0.047 nan 8.150 nan 0.000 0.401 41 K N 1.245 121.748 120.400 0.173 0.000 2.426 41 K HA 0.462 4.787 4.320 0.008 0.000 0.254 41 K C -0.829 175.996 176.600 0.374 0.000 0.936 41 K CA -0.427 55.995 56.287 0.225 0.000 0.801 41 K CB 2.235 34.773 32.500 0.063 0.000 1.139 41 K HN 0.830 nan 8.250 nan 0.000 0.424 42 R N 2.795 123.520 120.500 0.374 0.000 2.445 42 R HA 0.358 4.703 4.340 0.008 0.000 0.308 42 R C -1.168 175.248 176.300 0.194 0.000 0.961 42 R CA -0.559 55.683 56.100 0.237 0.000 0.862 42 R CB 0.644 31.020 30.300 0.126 0.000 1.144 42 R HN 0.445 nan 8.270 nan 0.000 0.447 43 F N 5.042 124.782 119.950 -0.349 0.000 2.313 43 F HA 0.622 5.153 4.527 0.007 0.000 0.369 43 F C -0.318 175.357 175.800 -0.209 0.000 1.109 43 F CA -0.036 57.542 58.000 -0.703 0.000 1.132 43 F CB 0.847 39.193 39.000 -1.090 0.000 1.291 43 F HN 0.679 nan 8.300 nan 0.000 0.496 44 G N 2.128 110.719 108.800 -0.349 0.000 2.634 44 G HA2 0.622 4.586 3.960 0.008 0.000 0.309 44 G HA3 0.622 4.586 3.960 0.008 0.000 0.309 44 G C -0.529 174.377 174.900 0.010 0.000 1.299 44 G CA -0.235 44.760 45.100 -0.175 0.000 0.798 44 G HN 1.389 nan 8.290 nan 0.000 0.490 45 G N -0.906 107.929 108.800 0.058 0.000 2.655 45 G HA2 -0.016 3.949 3.960 0.008 0.000 0.680 45 G HA3 -0.016 3.949 3.960 0.008 0.000 0.680 45 G C 0.550 175.491 174.900 0.068 0.000 1.302 45 G CA 0.459 45.562 45.100 0.005 0.000 0.872 45 G HN 0.984 nan 8.290 nan 0.000 0.540 46 N N -0.059 118.679 118.700 0.062 0.000 2.094 46 N HA -0.122 4.623 4.740 0.008 0.000 0.191 46 N C 2.250 177.939 175.510 0.299 0.000 1.023 46 N CA 1.527 54.695 53.050 0.196 0.000 0.857 46 N CB -0.219 38.301 38.487 0.055 0.000 1.013 46 N HN 0.476 nan 8.380 nan 0.000 0.426 47 R N 0.441 121.059 120.500 0.196 0.000 2.241 47 R HA -0.013 4.332 4.340 0.008 0.000 0.224 47 R C 1.753 178.148 176.300 0.160 0.000 1.101 47 R CA 1.121 57.346 56.100 0.208 0.000 0.995 47 R CB -0.915 29.519 30.300 0.222 0.000 0.870 47 R HN 0.540 nan 8.270 nan 0.000 0.463 48 T N -3.506 111.069 114.554 0.035 0.000 3.088 48 T HA 0.008 4.362 4.350 0.008 0.000 0.259 48 T C 1.722 176.511 174.700 0.147 0.000 1.122 48 T CA 0.919 63.014 62.100 -0.009 0.000 1.095 48 T CB 0.003 68.670 68.868 -0.335 0.000 0.930 48 T HN -0.017 nan 8.240 nan 0.000 0.508 49 T N 1.680 116.286 114.554 0.087 0.000 2.746 49 T HA 0.067 4.422 4.350 0.008 0.000 0.267 49 T C 1.879 176.545 174.700 -0.056 0.000 1.039 49 T CA 1.456 63.539 62.100 -0.028 0.000 1.142 49 T CB -0.682 68.015 68.868 -0.285 0.000 0.866 49 T HN 0.618 nan 8.240 nan 0.000 0.444 50 G N -0.303 108.485 108.800 -0.021 0.000 3.434 50 G HA2 0.192 4.157 3.960 0.008 0.000 0.258 50 G HA3 0.192 4.157 3.960 0.008 0.000 0.258 50 G C -0.026 175.028 174.900 0.256 0.000 1.128 50 G CA -0.513 44.664 45.100 0.129 0.000 0.792 50 G HN 0.475 nan 8.290 nan 0.000 0.539 51 Y N 1.491 121.895 120.300 0.174 0.000 2.544 51 Y HA 0.207 4.762 4.550 0.008 0.000 0.330 51 Y C 0.166 176.170 175.900 0.173 0.000 1.136 51 Y CA -1.020 57.206 58.100 0.211 0.000 1.417 51 Y CB 0.323 38.963 38.460 0.300 0.000 1.229 51 Y HN 0.140 nan 8.280 nan 0.000 0.532 52 N N 7.575 125.924 118.700 -0.586 0.000 2.501 52 N HA 0.064 4.809 4.740 0.008 0.000 0.245 52 N C 0.917 175.832 175.510 -0.991 0.000 0.974 52 N CA -0.742 51.984 53.050 -0.540 0.000 0.941 52 N CB 0.281 38.618 38.487 -0.250 0.000 1.122 52 N HN 0.926 nan 8.380 nan 0.000 0.507 53 W N 4.756 125.380 121.300 -1.125 0.000 2.421 53 W HA -0.092 4.572 4.660 0.006 0.000 0.270 53 W C 0.309 176.436 176.519 -0.652 0.000 1.233 53 W CA 0.756 57.464 57.345 -1.062 0.000 1.226 53 W CB -0.269 28.206 29.460 -1.641 0.000 1.121 53 W HN 0.573 nan 8.180 nan 0.000 0.579 54 E N 1.314 120.742 120.200 -1.286 0.000 2.150 54 E HA -0.203 4.152 4.350 0.008 0.000 0.193 54 E C 1.221 177.411 176.600 -0.684 0.000 0.985 54 E CA 1.714 57.411 56.400 -1.172 0.000 0.814 54 E CB -0.227 28.925 29.700 -0.914 0.000 0.752 54 E HN 0.464 nan 8.360 nan 0.000 0.466 55 N N -1.409 116.938 118.700 -0.588 0.000 2.118 55 N HA 0.060 4.805 4.740 0.008 0.000 0.226 55 N C -0.408 174.663 175.510 -0.732 0.000 1.305 55 N CA 0.205 52.905 53.050 -0.583 0.000 0.890 55 N CB 0.069 38.244 38.487 -0.520 0.000 1.118 55 N HN -0.003 nan 8.380 nan 0.000 0.511 56 N N -1.541 116.827 118.700 -0.554 0.000 2.909 56 N HA -0.187 4.558 4.740 0.008 0.000 0.242 56 N C -1.239 174.163 175.510 -0.180 0.000 0.975 56 N CA 0.680 53.553 53.050 -0.295 0.000 0.921 56 N CB -1.409 36.949 38.487 -0.215 0.000 1.112 56 N HN 0.147 nan 8.380 nan 0.000 0.581 57 F N 1.062 120.949 119.950 -0.105 0.000 2.406 57 F HA 0.557 5.089 4.527 0.007 0.000 0.327 57 F C 1.387 177.224 175.800 0.062 0.000 1.153 57 F CA -0.401 57.583 58.000 -0.026 0.000 1.218 57 F CB 1.007 39.964 39.000 -0.072 0.000 1.215 57 F HN 0.067 nan 8.300 nan 0.000 0.570 58 S N 0.765 116.682 115.700 0.361 0.000 2.625 58 S HA 0.464 4.939 4.470 0.008 0.000 0.271 58 S C -1.502 173.268 174.600 0.284 0.000 1.161 58 S CA -1.152 57.251 58.200 0.339 0.000 0.820 58 S CB 2.136 65.593 63.200 0.429 0.000 1.137 58 S HN 0.633 nan 8.310 nan 0.000 0.470 59 N N -0.321 118.566 118.700 0.311 0.000 2.314 59 N HA 0.512 5.257 4.740 0.008 0.000 0.294 59 N C 0.707 176.423 175.510 0.342 0.000 1.029 59 N CA -0.142 53.104 53.050 0.325 0.000 0.845 59 N CB 2.167 40.927 38.487 0.454 0.000 1.321 59 N HN 0.814 nan 8.380 nan 0.000 0.481 60 A N 2.646 125.624 122.820 0.263 0.000 2.066 60 A HA 0.218 4.543 4.320 0.008 0.000 0.218 60 A C 1.235 178.888 177.584 0.116 0.000 1.157 60 A CA 1.417 53.546 52.037 0.154 0.000 0.670 60 A CB -0.994 18.069 19.000 0.104 0.000 0.804 60 A HN 1.054 nan 8.150 nan 0.000 0.453 61 G N -0.585 108.346 108.800 0.219 0.000 2.575 61 G HA2 -0.307 3.658 3.960 0.008 0.000 0.267 61 G HA3 -0.307 3.658 3.960 0.008 0.000 0.267 61 G C 1.054 175.771 174.900 -0.304 0.000 1.264 61 G CA 1.234 46.402 45.100 0.114 0.000 0.935 61 G HN 1.485 nan 8.290 nan 0.000 0.568 62 S N -0.210 115.280 115.700 -0.351 0.000 2.547 62 S HA -0.020 4.455 4.470 0.008 0.000 0.235 62 S C 1.449 175.839 174.600 -0.349 0.000 0.980 62 S CA 1.834 59.759 58.200 -0.458 0.000 0.941 62 S CB 0.014 62.987 63.200 -0.378 0.000 0.763 62 S HN 0.562 nan 8.310 nan 0.000 0.532 63 D N 0.218 120.473 120.400 -0.242 0.000 2.219 63 D HA -0.009 4.636 4.640 0.008 0.000 0.205 63 D C 0.251 176.545 176.300 -0.009 0.000 0.970 63 D CA 0.798 54.724 54.000 -0.123 0.000 0.851 63 D CB 0.050 40.800 40.800 -0.084 0.000 0.943 63 D HN 0.623 nan 8.370 nan 0.000 0.488 64 W N 0.832 121.960 121.300 -0.286 0.000 1.896 64 W HA 0.162 4.827 4.660 0.008 0.000 0.302 64 W C -0.577 175.782 176.519 -0.267 0.000 1.016 64 W CA -0.381 56.785 57.345 -0.298 0.000 1.200 64 W CB -0.117 29.140 29.460 -0.338 0.000 1.226 64 W HN -0.183 nan 8.180 nan 0.000 0.308 65 L N 5.748 126.624 121.223 -0.579 0.000 3.976 65 L HA -0.377 3.968 4.340 0.008 0.000 0.418 65 L C 0.958 177.840 176.870 0.019 0.000 1.177 65 L CA 1.437 56.082 54.840 -0.325 0.000 0.968 65 L CB -2.094 39.821 42.059 -0.240 0.000 1.933 65 L HN 0.584 nan 8.230 nan 0.000 0.976 66 H N -4.138 115.017 119.070 0.140 0.000 2.741 66 H HA -0.192 4.370 4.556 0.009 0.000 0.305 66 H C 0.249 175.728 175.328 0.252 0.000 1.169 66 H CA 1.009 57.172 56.048 0.193 0.000 1.144 66 H CB -1.739 28.106 29.762 0.138 0.000 1.397 66 H HN 0.392 nan 8.280 nan 0.000 0.409 67 Y N 0.571 120.950 120.300 0.132 0.000 2.442 67 Y HA 0.193 4.747 4.550 0.008 0.000 0.330 67 Y C 1.001 176.947 175.900 0.076 0.000 1.129 67 Y CA 0.178 58.346 58.100 0.113 0.000 1.365 67 Y CB 1.124 39.702 38.460 0.195 0.000 1.233 67 Y HN 0.052 nan 8.280 nan 0.000 0.529 68 S N 4.053 119.782 115.700 0.047 0.000 2.442 68 S HA 0.495 4.970 4.470 0.008 0.000 0.297 68 S C -0.794 173.794 174.600 -0.020 0.000 1.131 68 S CA -0.685 57.497 58.200 -0.030 0.000 1.092 68 S CB 0.469 63.507 63.200 -0.269 0.000 0.998 68 S HN 0.744 nan 8.310 nan 0.000 0.478 69 D N 0.247 120.709 120.400 0.103 0.000 3.103 69 D HA 0.202 4.846 4.640 0.008 0.000 0.337 69 D C 0.165 176.636 176.300 0.285 0.000 1.356 69 D CA -0.532 53.556 54.000 0.145 0.000 0.951 69 D CB -0.216 40.716 40.800 0.220 0.000 1.438 69 D HN 0.325 nan 8.370 nan 0.000 0.562 70 T N -3.303 111.392 114.554 0.236 0.000 3.206 70 T HA 0.077 4.432 4.350 0.008 0.000 0.253 70 T C 1.168 175.858 174.700 -0.017 0.000 1.042 70 T CA -0.279 61.861 62.100 0.067 0.000 0.931 70 T CB -0.873 67.920 68.868 -0.125 0.000 1.029 70 T HN 0.398 nan 8.240 nan 0.000 0.564 71 Y N 2.352 122.669 120.300 0.028 0.000 2.062 71 Y HA -0.205 4.350 4.550 0.008 0.000 0.276 71 Y C 1.748 177.652 175.900 0.006 0.000 1.189 71 Y CA 1.533 59.646 58.100 0.021 0.000 1.130 71 Y CB -0.482 38.011 38.460 0.054 0.000 0.959 71 Y HN 0.268 nan 8.280 nan 0.000 0.499 72 L N -0.666 120.582 121.223 0.042 0.000 2.191 72 L HA -0.226 4.119 4.340 0.008 0.000 0.212 72 L C 2.400 179.176 176.870 -0.156 0.000 1.103 72 L CA 0.963 55.783 54.840 -0.034 0.000 0.769 72 L CB -0.509 41.665 42.059 0.192 0.000 0.908 72 L HN 0.329 nan 8.230 nan 0.000 0.438 73 L N -0.636 120.411 121.223 -0.293 0.000 2.056 73 L HA -0.175 4.169 4.340 0.008 0.000 0.207 73 L C 2.513 179.201 176.870 -0.303 0.000 1.078 73 L CA 1.266 55.806 54.840 -0.501 0.000 0.749 73 L CB -0.368 40.899 42.059 -1.321 0.000 0.901 73 L HN 0.236 nan 8.230 nan 0.000 0.433 74 E N -0.085 119.947 120.200 -0.281 0.000 2.028 74 E HA -0.263 4.092 4.350 0.008 0.000 0.191 74 E C 1.691 178.219 176.600 -0.121 0.000 0.988 74 E CA 1.562 57.934 56.400 -0.045 0.000 0.799 74 E CB -0.116 29.576 29.700 -0.014 0.000 0.755 74 E HN 0.389 nan 8.360 nan 0.000 0.447 75 D N -0.247 119.947 120.400 -0.343 0.000 2.178 75 D HA -0.082 4.563 4.640 0.008 0.000 0.202 75 D C 1.853 178.078 176.300 -0.125 0.000 0.974 75 D CA 1.244 55.048 54.000 -0.326 0.000 0.841 75 D CB -0.129 40.259 40.800 -0.687 0.000 0.953 75 D HN 0.187 nan 8.370 nan 0.000 0.478 76 G N -1.302 107.452 108.800 -0.076 0.000 2.813 76 G HA2 0.184 4.149 3.960 0.008 0.000 0.209 76 G HA3 0.184 4.149 3.960 0.008 0.000 0.209 76 G C 1.149 176.077 174.900 0.048 0.000 1.150 76 G CA 0.323 45.444 45.100 0.036 0.000 0.785 76 G HN 0.534 nan 8.290 nan 0.000 0.535 77 G N -0.673 108.153 108.800 0.045 0.000 2.198 77 G HA2 -0.221 3.744 3.960 0.008 0.000 0.257 77 G HA3 -0.221 3.744 3.960 0.008 0.000 0.257 77 G C 0.193 175.172 174.900 0.132 0.000 1.042 77 G CA 0.068 45.218 45.100 0.083 0.000 0.791 77 G HN 0.701 nan 8.290 nan 0.000 0.502 78 V N 0.967 120.986 119.914 0.174 0.000 2.572 78 V HA 0.292 4.417 4.120 0.008 0.000 0.291 78 V C -1.190 175.142 176.094 0.396 0.000 1.039 78 V CA -1.133 61.309 62.300 0.237 0.000 1.055 78 V CB 1.144 33.063 31.823 0.160 0.000 0.969 78 V HN 0.184 nan 8.190 nan 0.000 0.482 79 P HA 0.092 nan 4.420 nan 0.000 0.264 79 P C 0.794 178.165 177.300 0.118 0.000 1.193 79 P CA -0.173 63.020 63.100 0.154 0.000 0.763 79 P CB 0.466 32.223 31.700 0.095 0.000 0.810 80 K N 2.883 123.158 120.400 -0.209 0.000 2.127 80 K HA -0.147 4.178 4.320 0.008 0.000 0.208 80 K C 2.049 178.448 176.600 -0.336 0.000 1.047 80 K CA 2.070 57.918 56.287 -0.731 0.000 0.927 80 K CB -1.096 31.021 32.500 -0.638 0.000 0.716 80 K HN 0.660 nan 8.250 nan 0.000 0.450 81 G N 0.869 109.598 108.800 -0.118 0.000 2.679 81 G HA2 -0.182 3.783 3.960 0.008 0.000 0.212 81 G HA3 -0.182 3.783 3.960 0.008 0.000 0.212 81 G C 0.964 175.897 174.900 0.054 0.000 1.137 81 G CA 0.231 45.312 45.100 -0.033 0.000 0.787 81 G HN 0.420 nan 8.290 nan 0.000 0.534 82 E N -1.034 119.251 120.200 0.140 0.000 2.526 82 E HA 0.062 4.417 4.350 0.008 0.000 0.208 82 E C 1.304 178.064 176.600 0.268 0.000 0.997 82 E CA -0.676 55.834 56.400 0.183 0.000 0.961 82 E CB 0.121 29.929 29.700 0.180 0.000 1.030 82 E HN 0.410 nan 8.360 nan 0.000 0.483 83 W N 1.769 123.061 121.300 -0.015 0.000 2.331 83 W HA -0.169 4.496 4.660 0.008 0.000 0.291 83 W C 2.428 178.882 176.519 -0.108 0.000 1.214 83 W CA 1.683 59.002 57.345 -0.045 0.000 1.228 83 W CB -0.573 28.870 29.460 -0.029 0.000 1.135 83 W HN 0.088 nan 8.180 nan 0.000 0.537 84 S N -2.307 113.469 115.700 0.127 0.000 2.575 84 S HA 0.108 4.582 4.470 0.008 0.000 0.215 84 S C 0.655 175.226 174.600 -0.049 0.000 0.966 84 S CA -0.050 58.143 58.200 -0.012 0.000 0.911 84 S CB -0.467 62.739 63.200 0.009 0.000 0.780 84 S HN -0.107 nan 8.310 nan 0.000 0.514 85 T N 5.121 119.677 114.554 0.003 0.000 2.832 85 T HA 0.356 4.711 4.350 0.008 0.000 0.296 85 T C -2.730 171.929 174.700 -0.068 0.000 0.968 85 T CA -1.057 61.044 62.100 0.003 0.000 1.107 85 T CB 0.909 69.827 68.868 0.084 0.000 0.916 85 T HN 0.138 nan 8.240 nan 0.000 0.517 86 P HA 0.161 nan 4.420 nan 0.000 0.264 86 P C 0.416 177.612 177.300 -0.173 0.000 1.183 86 P CA 0.470 63.360 63.100 -0.350 0.000 0.763 86 P CB 0.229 31.564 31.700 -0.607 0.000 0.807 87 A N 2.652 125.466 122.820 -0.010 0.000 2.829 87 A HA -0.263 4.062 4.320 0.008 0.000 0.267 87 A C 1.944 179.673 177.584 0.243 0.000 1.370 87 A CA 1.564 53.749 52.037 0.246 0.000 0.900 87 A CB -2.680 16.574 19.000 0.424 0.000 1.044 87 A HN 0.610 nan 8.150 nan 0.000 0.691 88 S N -1.364 114.427 115.700 0.151 0.000 2.400 88 S HA -0.122 4.353 4.470 0.008 0.000 0.232 88 S C 1.659 176.330 174.600 0.117 0.000 1.025 88 S CA 1.503 59.793 58.200 0.151 0.000 0.993 88 S CB -0.663 62.608 63.200 0.119 0.000 0.808 88 S HN 1.061 nan 8.310 nan 0.000 0.478 89 V N 1.452 121.413 119.914 0.079 0.000 2.295 89 V HA -0.121 4.004 4.120 0.008 0.000 0.246 89 V C 2.646 178.657 176.094 -0.138 0.000 1.049 89 V CA 1.747 64.026 62.300 -0.035 0.000 1.024 89 V CB -0.631 31.136 31.823 -0.094 0.000 0.648 89 V HN 0.494 nan 8.190 nan 0.000 0.447 90 V N 0.574 120.391 119.914 -0.161 0.000 2.488 90 V HA -0.178 3.947 4.120 0.008 0.000 0.246 90 V C 2.737 178.917 176.094 0.143 0.000 1.046 90 V CA 2.215 64.396 62.300 -0.199 0.000 1.053 90 V CB -0.840 30.944 31.823 -0.064 0.000 0.679 90 V HN 0.824 nan 8.190 nan 0.000 0.458 91 T N -3.178 111.541 114.554 0.275 0.000 2.904 91 T HA -0.174 4.181 4.350 0.008 0.000 0.267 91 T C 1.816 176.698 174.700 0.303 0.000 1.059 91 T CA 1.826 64.174 62.100 0.413 0.000 1.137 91 T CB -0.563 68.561 68.868 0.427 0.000 0.879 91 T HN 0.395 nan 8.240 nan 0.000 0.467 92 T N 1.302 115.981 114.554 0.209 0.000 2.777 92 T HA 0.052 4.407 4.350 0.008 0.000 0.266 92 T C 1.288 176.070 174.700 0.136 0.000 1.040 92 T CA 1.207 63.398 62.100 0.153 0.000 1.141 92 T CB -0.609 68.335 68.868 0.126 0.000 0.868 92 T HN 0.417 nan 8.240 nan 0.000 0.444 93 F N 1.256 121.206 119.950 0.001 0.000 2.069 93 F HA -0.182 4.351 4.527 0.009 0.000 0.298 93 F C 2.461 178.274 175.800 0.021 0.000 1.113 93 F CA 1.954 59.947 58.000 -0.011 0.000 1.214 93 F CB -0.319 38.624 39.000 -0.095 0.000 0.978 93 F HN 0.220 nan 8.300 nan 0.000 0.474 94 H N -0.042 119.091 119.070 0.106 0.000 2.395 94 H HA -0.080 4.481 4.556 0.009 0.000 0.299 94 H C 1.889 177.130 175.328 -0.146 0.000 1.070 94 H CA 1.975 57.967 56.048 -0.094 0.000 1.356 94 H CB -0.601 28.993 29.762 -0.279 0.000 1.401 94 H HN 0.203 nan 8.280 nan 0.000 0.524 95 D N 0.380 120.749 120.400 -0.050 0.000 2.123 95 D HA -0.133 4.512 4.640 0.008 0.000 0.196 95 D C 2.019 178.235 176.300 -0.140 0.000 0.992 95 D CA 1.163 55.117 54.000 -0.076 0.000 0.833 95 D CB -0.069 40.771 40.800 0.068 0.000 0.954 95 D HN 0.394 nan 8.370 nan 0.000 0.455 96 K N 0.473 120.793 120.400 -0.133 0.000 2.057 96 K HA -0.064 4.260 4.320 0.008 0.000 0.207 96 K C 2.136 178.609 176.600 -0.211 0.000 1.049 96 K CA 1.167 57.358 56.287 -0.161 0.000 0.931 96 K CB -0.099 32.290 32.500 -0.185 0.000 0.714 96 K HN 0.030 nan 8.250 nan 0.000 0.440 97 A N 1.440 124.090 122.820 -0.283 0.000 1.877 97 A HA -0.150 4.175 4.320 0.008 0.000 0.216 97 A C 2.122 179.578 177.584 -0.213 0.000 1.186 97 A CA 1.302 53.193 52.037 -0.243 0.000 0.620 97 A CB -0.689 18.186 19.000 -0.209 0.000 0.822 97 A HN 0.165 nan 8.150 nan 0.000 0.443 98 L N 0.452 121.488 121.223 -0.312 0.000 2.046 98 L HA -0.189 4.156 4.340 0.008 0.000 0.208 98 L C 2.958 179.737 176.870 -0.153 0.000 1.077 98 L CA 1.664 56.342 54.840 -0.270 0.000 0.747 98 L CB -0.550 41.289 42.059 -0.367 0.000 0.896 98 L HN 0.632 nan 8.230 nan 0.000 0.432 99 S N -0.988 114.631 115.700 -0.135 0.000 2.474 99 S HA -0.092 4.383 4.470 0.008 0.000 0.235 99 S C 1.619 176.173 174.600 -0.077 0.000 0.997 99 S CA 0.625 58.772 58.200 -0.088 0.000 0.949 99 S CB -0.098 63.058 63.200 -0.073 0.000 0.766 99 S HN 0.279 nan 8.310 nan 0.000 0.517 100 K N 1.290 121.636 120.400 -0.089 0.000 2.397 100 K HA 0.247 4.572 4.320 0.008 0.000 0.202 100 K C -0.288 176.280 176.600 -0.054 0.000 1.022 100 K CA 0.081 56.326 56.287 -0.070 0.000 1.141 100 K CB -0.520 31.933 32.500 -0.077 0.000 0.857 100 K HN 0.548 nan 8.250 nan 0.000 0.514 101 N N -0.097 118.569 118.700 -0.057 0.000 2.754 101 N HA -0.153 4.591 4.740 0.008 0.000 0.248 101 N C -0.830 174.674 175.510 -0.010 0.000 1.093 101 N CA 0.433 53.462 53.050 -0.035 0.000 0.699 101 N CB -1.619 36.852 38.487 -0.026 0.000 1.016 101 N HN -0.085 nan 8.380 nan 0.000 0.552 102 V N 1.348 121.249 119.914 -0.022 0.000 2.408 102 V HA 0.187 4.312 4.120 0.008 0.000 0.267 102 V C -0.702 175.421 176.094 0.047 0.000 1.047 102 V CA -0.953 61.362 62.300 0.026 0.000 0.937 102 V CB 1.314 33.137 31.823 0.000 0.000 0.999 102 V HN 0.136 nan 8.190 nan 0.000 0.472 103 P HA -0.058 nan 4.420 nan 0.000 0.231 103 P C -0.170 177.182 177.300 0.086 0.000 1.168 103 P CA 0.777 63.967 63.100 0.150 0.000 0.779 103 P CB 0.314 32.188 31.700 0.290 0.000 0.844 104 Y N -0.224 120.053 120.300 -0.038 0.000 2.346 104 Y HA 0.406 4.961 4.550 0.008 0.000 0.332 104 Y C -0.656 175.180 175.900 -0.108 0.000 0.985 104 Y CA -0.459 57.510 58.100 -0.218 0.000 1.112 104 Y CB 1.804 39.914 38.460 -0.583 0.000 1.170 104 Y HN -0.352 nan 8.280 nan 0.000 0.447 105 T N 6.956 121.449 114.554 -0.101 0.000 2.812 105 T HA 0.414 4.769 4.350 0.008 0.000 0.282 105 T C -1.668 172.979 174.700 -0.089 0.000 0.990 105 T CA -0.508 61.612 62.100 0.033 0.000 0.960 105 T CB 1.098 69.983 68.868 0.029 0.000 0.948 105 T HN 0.460 nan 8.240 nan 0.000 0.438 106 L N 5.423 126.659 121.223 0.022 0.000 2.305 106 L HA 0.624 4.969 4.340 0.008 0.000 0.284 106 L C -1.334 175.448 176.870 -0.145 0.000 1.013 106 L CA -0.651 54.089 54.840 -0.166 0.000 0.819 106 L CB 0.639 42.535 42.059 -0.273 0.000 1.227 106 L HN 0.485 nan 8.230 nan 0.000 0.417 107 I N 4.230 124.658 120.570 -0.236 0.000 2.362 107 I HA 0.296 4.471 4.170 0.008 0.000 0.289 107 I C 0.280 176.476 176.117 0.131 0.000 0.994 107 I CA -0.282 60.999 61.300 -0.031 0.000 1.158 107 I CB 1.558 39.497 38.000 -0.102 0.000 1.315 107 I HN 0.552 nan 8.210 nan 0.000 0.451 108 T N 7.334 122.029 114.554 0.236 0.000 2.814 108 T HA 0.466 4.821 4.350 0.008 0.000 0.297 108 T C 0.455 175.355 174.700 0.334 0.000 0.956 108 T CA -0.149 62.081 62.100 0.217 0.000 1.123 108 T CB 0.552 69.483 68.868 0.103 0.000 0.902 108 T HN 0.258 nan 8.240 nan 0.000 0.528 109 L N 2.792 124.185 121.223 0.284 0.000 2.358 109 L HA 0.479 4.824 4.340 0.008 0.000 0.268 109 L C 0.086 177.143 176.870 0.311 0.000 1.032 109 L CA -1.231 53.792 54.840 0.305 0.000 0.805 109 L CB 1.136 43.286 42.059 0.151 0.000 1.253 109 L HN 0.446 nan 8.230 nan 0.000 0.452 110 Q N 0.593 120.600 119.800 0.345 0.000 2.278 110 Q HA 0.493 4.838 4.340 0.008 0.000 0.257 110 Q C -0.001 176.185 176.000 0.311 0.000 0.928 110 Q CA -0.047 55.925 55.803 0.282 0.000 0.932 110 Q CB 1.822 30.711 28.738 0.251 0.000 1.221 110 Q HN 0.676 nan 8.270 nan 0.000 0.434 111 A N 1.571 124.539 122.820 0.246 0.000 2.377 111 A HA 0.429 4.754 4.320 0.008 0.000 0.209 111 A C 1.549 179.088 177.584 -0.075 0.000 1.359 111 A CA 0.545 52.783 52.037 0.334 0.000 1.026 111 A CB -0.015 19.266 19.000 0.468 0.000 1.224 111 A HN 0.668 nan 8.150 nan 0.000 0.528 112 A N -0.601 121.851 122.820 -0.614 0.000 1.978 112 A HA 0.289 4.614 4.320 0.008 0.000 0.220 112 A C 1.981 179.231 177.584 -0.557 0.000 1.170 112 A CA 2.275 53.450 52.037 -1.436 0.000 0.636 112 A CB -0.523 17.491 19.000 -1.644 0.000 0.810 112 A HN 1.774 nan 8.150 nan 0.000 0.448 113 G N -4.174 104.400 108.800 -0.378 0.000 3.006 113 G HA2 0.000 3.965 3.960 0.008 0.000 0.195 113 G HA3 0.000 3.965 3.960 0.008 0.000 0.195 113 G C -0.005 174.433 174.900 -0.770 0.000 1.034 113 G CA 0.029 44.855 45.100 -0.457 0.000 0.807 113 G HN 0.488 nan 8.290 nan 0.000 0.469 114 Y N -0.331 119.808 120.300 -0.269 0.000 2.588 114 Y HA 0.661 5.215 4.550 0.007 0.000 0.343 114 Y C 0.015 175.872 175.900 -0.070 0.000 1.065 114 Y CA -0.611 57.376 58.100 -0.188 0.000 1.038 114 Y CB 2.453 40.692 38.460 -0.368 0.000 1.297 114 Y HN 0.632 nan 8.280 nan 0.000 0.467 115 V N -2.073 118.028 119.914 0.312 0.000 3.078 115 V HA 0.646 4.771 4.120 0.008 0.000 0.311 115 V C -0.391 175.989 176.094 0.476 0.000 1.138 115 V CA -1.254 61.248 62.300 0.337 0.000 1.007 115 V CB 1.689 33.595 31.823 0.138 0.000 1.045 115 V HN 0.731 nan 8.190 nan 0.000 0.432 116 S N 1.833 117.741 115.700 0.348 0.000 2.575 116 S HA 0.342 4.817 4.470 0.008 0.000 0.295 116 S C 1.255 175.863 174.600 0.012 0.000 1.267 116 S CA 0.323 58.551 58.200 0.048 0.000 1.074 116 S CB 1.027 64.255 63.200 0.048 0.000 0.829 116 S HN 1.492 nan 8.310 nan 0.000 0.497 117 A N 2.908 125.648 122.820 -0.133 0.000 2.132 117 A HA 0.220 4.545 4.320 0.008 0.000 0.213 117 A C 0.575 178.100 177.584 -0.098 0.000 1.154 117 A CA 0.756 52.742 52.037 -0.085 0.000 0.753 117 A CB -0.197 18.722 19.000 -0.135 0.000 0.826 117 A HN 0.891 nan 8.150 nan 0.000 0.469 118 D N -4.770 115.436 120.400 -0.323 0.000 2.768 118 D HA 0.455 5.100 4.640 0.008 0.000 0.327 118 D C 0.062 175.538 176.300 -1.374 0.000 1.302 118 D CA 0.105 53.638 54.000 -0.779 0.000 0.897 118 D CB 0.473 40.970 40.800 -0.504 0.000 1.420 118 D HN -0.019 nan 8.370 nan 0.000 0.494 119 G N -0.825 106.954 108.800 -1.703 0.000 4.547 119 G HA2 0.143 4.108 3.960 0.008 0.000 0.301 119 G HA3 0.143 4.108 3.960 0.008 0.000 0.301 119 G C -0.232 174.384 174.900 -0.474 0.000 1.240 119 G CA -0.543 43.941 45.100 -1.026 0.000 0.970 119 G HN 0.303 nan 8.290 nan 0.000 0.574 120 N N 1.313 119.750 118.700 -0.438 0.000 2.370 120 N HA 0.250 4.995 4.740 0.008 0.000 0.198 120 N C 1.387 176.727 175.510 -0.284 0.000 1.156 120 N CA 0.922 53.794 53.050 -0.297 0.000 0.839 120 N CB 0.826 39.145 38.487 -0.280 0.000 0.989 120 N HN 0.642 nan 8.380 nan 0.000 0.468 121 G N 1.094 109.707 108.800 -0.311 0.000 2.500 121 G HA2 -0.182 3.783 3.960 0.008 0.000 0.209 121 G HA3 -0.182 3.783 3.960 0.008 0.000 0.209 121 G C -2.870 171.673 174.900 -0.594 0.000 1.283 121 G CA -0.997 43.780 45.100 -0.539 0.000 0.960 121 G HN 0.058 nan 8.290 nan 0.000 0.528 122 P HA 0.321 nan 4.420 nan 0.000 0.262 122 P C 0.014 177.196 177.300 -0.195 0.000 1.182 122 P CA 0.248 63.118 63.100 -0.383 0.000 0.761 122 P CB 0.863 32.386 31.700 -0.296 0.000 0.795 123 V N 4.052 123.928 119.914 -0.063 0.000 2.364 123 V HA 0.128 4.253 4.120 0.008 0.000 0.272 123 V C 1.235 177.325 176.094 -0.006 0.000 1.036 123 V CA -0.220 62.036 62.300 -0.074 0.000 0.880 123 V CB 0.833 32.636 31.823 -0.033 0.000 0.991 123 V HN 0.723 nan 8.190 nan 0.000 0.460 124 S N 3.569 119.243 115.700 -0.043 0.000 2.600 124 S HA 0.098 4.573 4.470 0.008 0.000 0.265 124 S C 0.996 175.574 174.600 -0.037 0.000 1.325 124 S CA -0.029 58.150 58.200 -0.035 0.000 1.002 124 S CB 0.959 64.130 63.200 -0.047 0.000 0.921 124 S HN 0.756 nan 8.310 nan 0.000 0.554 125 Q N 0.072 119.840 119.800 -0.054 0.000 2.226 125 Q HA -0.138 4.206 4.340 0.008 0.000 0.204 125 Q C 1.236 177.205 176.000 -0.051 0.000 0.975 125 Q CA 1.581 57.341 55.803 -0.071 0.000 0.866 125 Q CB -0.168 28.527 28.738 -0.072 0.000 0.915 125 Q HN 0.859 nan 8.270 nan 0.000 0.440 126 E N 0.406 120.581 120.200 -0.043 0.000 2.418 126 E HA -0.108 4.247 4.350 0.008 0.000 0.197 126 E C 0.417 176.997 176.600 -0.033 0.000 1.026 126 E CA 0.734 57.110 56.400 -0.040 0.000 0.862 126 E CB 0.250 29.925 29.700 -0.041 0.000 0.799 126 E HN 0.406 nan 8.360 nan 0.000 0.518 127 E N 0.123 120.313 120.200 -0.016 0.000 2.451 127 E HA 0.089 4.444 4.350 0.008 0.000 0.194 127 E C -0.351 176.330 176.600 0.135 0.000 1.027 127 E CA -0.097 56.313 56.400 0.017 0.000 0.914 127 E CB 0.511 30.193 29.700 -0.031 0.000 1.054 127 E HN 0.008 nan 8.360 nan 0.000 0.461 128 T N 2.089 116.670 114.554 0.044 0.000 2.934 128 T HA 0.096 4.451 4.350 0.008 0.000 0.306 128 T C 0.395 175.011 174.700 -0.140 0.000 1.042 128 T CA -0.100 61.982 62.100 -0.030 0.000 1.145 128 T CB 0.690 69.490 68.868 -0.114 0.000 0.982 128 T HN 0.198 nan 8.240 nan 0.000 0.544 129 A N 6.045 128.569 122.820 -0.493 0.000 2.531 129 A HA 0.384 4.709 4.320 0.008 0.000 0.236 129 A C -1.615 175.558 177.584 -0.684 0.000 1.062 129 A CA -1.036 50.484 52.037 -0.862 0.000 0.760 129 A CB -0.300 17.519 19.000 -1.968 0.000 0.995 129 A HN 0.619 nan 8.150 nan 0.000 0.501 130 P HA 0.414 nan 4.420 nan 0.000 0.278 130 P C -0.461 176.765 177.300 -0.124 0.000 1.238 130 P CA 0.005 62.865 63.100 -0.400 0.000 0.794 130 P CB 1.396 33.015 31.700 -0.135 0.000 0.955 131 S N -0.348 115.359 115.700 0.012 0.000 2.636 131 S HA 0.217 4.691 4.470 0.008 0.000 0.266 131 S C 0.932 175.530 174.600 -0.003 0.000 1.147 131 S CA 0.040 58.252 58.200 0.020 0.000 0.815 131 S CB 0.291 63.520 63.200 0.048 0.000 1.119 131 S HN 0.392 nan 8.310 nan 0.000 0.470 132 S N 0.446 116.108 115.700 -0.063 0.000 2.469 132 S HA -0.052 4.423 4.470 0.008 0.000 0.238 132 S C 1.329 175.824 174.600 -0.176 0.000 0.998 132 S CA 0.347 58.487 58.200 -0.099 0.000 0.957 132 S CB -0.534 62.605 63.200 -0.102 0.000 0.764 132 S HN 0.631 nan 8.310 nan 0.000 0.514 133 R N -0.164 120.167 120.500 -0.283 0.000 2.299 133 R HA 0.242 4.587 4.340 0.008 0.000 0.197 133 R C -0.608 175.228 176.300 -0.774 0.000 0.971 133 R CA 0.115 55.863 56.100 -0.587 0.000 1.030 133 R CB -0.434 29.384 30.300 -0.804 0.000 0.932 133 R HN 0.576 nan 8.270 nan 0.000 0.477 134 W N 0.046 121.286 121.300 -0.099 0.000 2.962 134 W HA 0.424 5.089 4.660 0.008 0.000 0.341 134 W C 0.012 176.522 176.519 -0.015 0.000 1.155 134 W CA -0.911 56.404 57.345 -0.049 0.000 1.165 134 W CB 1.028 30.435 29.460 -0.088 0.000 1.435 134 W HN -0.485 nan 8.180 nan 0.000 0.546 135 K N 1.591 122.176 120.400 0.310 0.000 2.270 135 K HA 0.266 4.590 4.320 0.008 0.000 0.255 135 K C -0.774 175.917 176.600 0.150 0.000 0.936 135 K CA -1.058 55.296 56.287 0.112 0.000 0.809 135 K CB 2.097 34.598 32.500 0.002 0.000 1.131 135 K HN 0.591 nan 8.250 nan 0.000 0.427 136 E N 2.003 122.189 120.200 -0.024 0.000 2.338 136 E HA 0.152 4.507 4.350 0.008 0.000 0.272 136 E C -0.723 175.755 176.600 -0.204 0.000 1.029 136 E CA -0.504 55.743 56.400 -0.255 0.000 0.872 136 E CB 0.966 30.563 29.700 -0.172 0.000 1.015 136 E HN 0.128 nan 8.360 nan 0.000 0.417 137 V N 5.211 124.916 119.914 -0.349 0.000 2.498 137 V HA 0.219 4.344 4.120 0.008 0.000 0.279 137 V C 0.049 175.948 176.094 -0.326 0.000 1.048 137 V CA -0.059 62.095 62.300 -0.243 0.000 0.967 137 V CB 1.204 32.911 31.823 -0.193 0.000 0.988 137 V HN 0.642 nan 8.190 nan 0.000 0.473 138 K N 3.544 123.802 120.400 -0.237 0.000 2.397 138 K HA 0.437 4.762 4.320 0.008 0.000 0.253 138 K C -0.108 176.513 176.600 0.035 0.000 0.932 138 K CA -0.650 55.509 56.287 -0.213 0.000 0.795 138 K CB 1.758 34.216 32.500 -0.069 0.000 1.159 138 K HN 0.376 nan 8.250 nan 0.000 0.424 139 F N 1.166 121.191 119.950 0.125 0.000 2.146 139 F HA -0.009 4.524 4.527 0.009 0.000 0.298 139 F C 0.693 176.598 175.800 0.175 0.000 1.096 139 F CA 0.835 58.914 58.000 0.131 0.000 1.275 139 F CB 0.085 39.137 39.000 0.088 0.000 1.008 139 F HN 0.413 nan 8.300 nan 0.000 0.480 140 E N 0.318 120.724 120.200 0.343 0.000 2.165 140 E HA 0.128 4.483 4.350 0.008 0.000 0.266 140 E C 0.668 177.373 176.600 0.176 0.000 0.889 140 E CA -0.352 56.197 56.400 0.248 0.000 0.756 140 E CB 2.196 31.991 29.700 0.159 0.000 1.131 140 E HN 0.029 nan 8.360 nan 0.000 0.411 141 K N 2.309 122.753 120.400 0.073 0.000 2.057 141 K HA -0.108 4.217 4.320 0.008 0.000 0.206 141 K C 1.053 177.474 176.600 -0.298 0.000 1.050 141 K CA 1.402 57.431 56.287 -0.429 0.000 0.935 141 K CB -0.163 32.047 32.500 -0.484 0.000 0.715 141 K HN 0.840 nan 8.250 nan 0.000 0.439 142 G N -0.155 108.532 108.800 -0.188 0.000 2.153 142 G HA2 -0.247 3.718 3.960 0.008 0.000 0.252 142 G HA3 -0.247 3.718 3.960 0.008 0.000 0.252 142 G C -0.090 174.693 174.900 -0.194 0.000 0.994 142 G CA 0.481 45.485 45.100 -0.160 0.000 0.698 142 G HN 0.728 nan 8.290 nan 0.000 0.521 143 A N -1.162 121.496 122.820 -0.270 0.000 2.610 143 A HA 0.866 5.191 4.320 0.008 0.000 0.291 143 A C -2.881 174.513 177.584 -0.317 0.000 1.086 143 A CA -0.978 50.920 52.037 -0.233 0.000 0.677 143 A CB 0.909 19.802 19.000 -0.180 0.000 1.278 143 A HN 0.146 nan 8.150 nan 0.000 0.414 144 P HA 0.289 nan 4.420 nan 0.000 0.264 144 P C -0.686 176.538 177.300 -0.127 0.000 1.183 144 P CA 0.423 63.382 63.100 -0.234 0.000 0.763 144 P CB -0.061 31.580 31.700 -0.098 0.000 0.807 145 F N 0.871 120.830 119.950 0.015 0.000 2.450 145 F HA 0.327 4.859 4.527 0.008 0.000 0.339 145 F C 1.413 177.272 175.800 0.098 0.000 1.146 145 F CA 0.031 58.069 58.000 0.064 0.000 1.267 145 F CB 0.207 39.258 39.000 0.085 0.000 1.178 145 F HN 0.136 nan 8.300 nan 0.000 0.585 146 S N 1.847 117.780 115.700 0.389 0.000 2.526 146 S HA 0.526 5.000 4.470 0.008 0.000 0.293 146 S C 0.255 175.060 174.600 0.342 0.000 1.092 146 S CA -0.753 57.616 58.200 0.282 0.000 0.980 146 S CB 0.889 64.216 63.200 0.211 0.000 1.048 146 S HN 0.613 nan 8.310 nan 0.000 0.483 147 L N 2.914 124.317 121.223 0.300 0.000 2.599 147 L HA 0.180 4.525 4.340 0.008 0.000 0.230 147 L C 0.779 177.866 176.870 0.362 0.000 1.141 147 L CA 0.415 55.503 54.840 0.414 0.000 0.877 147 L CB -0.264 41.960 42.059 0.276 0.000 1.009 147 L HN 0.825 nan 8.230 nan 0.000 0.447 148 T N -1.935 112.747 114.554 0.212 0.000 3.327 148 T HA 0.358 4.713 4.350 0.008 0.000 0.373 148 T C -2.333 172.393 174.700 0.043 0.000 1.589 148 T CA -1.745 60.412 62.100 0.094 0.000 1.497 148 T CB 0.548 69.460 68.868 0.074 0.000 1.032 148 T HN -0.130 nan 8.240 nan 0.000 0.640 149 P HA 0.145 nan 4.420 nan 0.000 0.267 149 P C -0.483 176.767 177.300 -0.082 0.000 1.200 149 P CA -0.022 63.044 63.100 -0.057 0.000 0.772 149 P CB 0.677 32.166 31.700 -0.350 0.000 0.855 150 D N 1.528 121.931 120.400 0.005 0.000 2.325 150 D HA 0.060 4.705 4.640 0.008 0.000 0.251 150 D C 1.184 177.454 176.300 -0.049 0.000 1.196 150 D CA -0.130 53.869 54.000 -0.000 0.000 0.866 150 D CB 0.417 41.255 40.800 0.063 0.000 1.101 150 D HN 0.295 nan 8.370 nan 0.000 0.476 151 T N 0.584 115.087 114.554 -0.085 0.000 3.129 151 T HA 0.037 4.392 4.350 0.008 0.000 0.251 151 T C 0.963 175.626 174.700 -0.062 0.000 1.117 151 T CA 0.095 62.130 62.100 -0.108 0.000 1.034 151 T CB 0.134 68.927 68.868 -0.126 0.000 0.968 151 T HN 0.272 nan 8.240 nan 0.000 0.526 152 E N 2.049 122.228 120.200 -0.033 0.000 2.385 152 E HA 0.089 4.444 4.350 0.008 0.000 0.194 152 E C 0.594 177.184 176.600 -0.018 0.000 1.013 152 E CA 0.326 56.713 56.400 -0.023 0.000 0.866 152 E CB -0.095 29.599 29.700 -0.009 0.000 0.832 152 E HN 0.849 nan 8.360 nan 0.000 0.500 153 D N 0.319 120.720 120.400 0.002 0.000 2.447 153 D HA 0.010 4.655 4.640 0.008 0.000 0.265 153 D C 0.433 176.689 176.300 -0.072 0.000 1.250 153 D CA -0.349 53.660 54.000 0.014 0.000 1.046 153 D CB 0.447 41.319 40.800 0.120 0.000 1.095 153 D HN -0.336 nan 8.370 nan 0.000 0.555 154 D N -1.837 118.452 120.400 -0.186 0.000 2.328 154 D HA 0.060 4.705 4.640 0.008 0.000 0.221 154 D C -0.392 175.498 176.300 -0.682 0.000 1.072 154 D CA 0.264 53.997 54.000 -0.445 0.000 0.850 154 D CB -0.114 40.316 40.800 -0.618 0.000 0.922 154 D HN 0.320 nan 8.370 nan 0.000 0.516 155 Y N -0.634 119.591 120.300 -0.125 0.000 2.570 155 Y HA 0.509 5.064 4.550 0.008 0.000 0.345 155 Y C -0.010 175.635 175.900 -0.425 0.000 1.014 155 Y CA -1.162 56.745 58.100 -0.322 0.000 1.063 155 Y CB 1.971 40.125 38.460 -0.510 0.000 1.272 155 Y HN -0.414 nan 8.280 nan 0.000 0.477 156 V N 2.232 121.970 119.914 -0.294 0.000 2.577 156 V HA 0.366 4.491 4.120 0.008 0.000 0.303 156 V C -1.476 174.508 176.094 -0.183 0.000 1.042 156 V CA -1.215 60.991 62.300 -0.158 0.000 0.872 156 V CB 1.264 33.073 31.823 -0.022 0.000 0.998 156 V HN 0.562 nan 8.190 nan 0.000 0.423 157 Y N 4.352 124.876 120.300 0.373 0.000 2.328 157 Y HA 0.411 4.964 4.550 0.005 0.000 0.337 157 Y C 1.168 177.239 175.900 0.284 0.000 1.008 157 Y CA -0.983 57.301 58.100 0.308 0.000 1.129 157 Y CB 1.601 40.245 38.460 0.306 0.000 1.185 157 Y HN 0.476 nan 8.280 nan 0.000 0.476 158 M N 1.400 121.225 119.600 0.375 0.000 2.200 158 M HA -0.116 4.369 4.480 0.008 0.000 0.265 158 M C 1.450 177.772 176.300 0.036 0.000 1.066 158 M CA 1.180 56.624 55.300 0.240 0.000 1.127 158 M CB -0.717 32.061 32.600 0.297 0.000 1.379 158 M HN 0.786 nan 8.290 nan 0.000 0.420 159 D N -0.301 120.157 120.400 0.098 0.000 2.219 159 D HA -0.192 4.452 4.640 0.008 0.000 0.205 159 D C 1.707 177.711 176.300 -0.493 0.000 0.970 159 D CA 1.035 54.983 54.000 -0.087 0.000 0.851 159 D CB -0.617 40.284 40.800 0.169 0.000 0.943 159 D HN 0.525 nan 8.370 nan 0.000 0.488 160 E N -1.151 118.868 120.200 -0.302 0.000 2.152 160 E HA -0.141 4.214 4.350 0.008 0.000 0.192 160 E C 1.643 177.918 176.600 -0.542 0.000 0.983 160 E CA 0.258 56.363 56.400 -0.491 0.000 0.818 160 E CB -0.195 29.679 29.700 0.290 0.000 0.758 160 E HN 0.170 nan 8.360 nan 0.000 0.467 161 F N 1.098 120.460 119.950 -0.981 0.000 2.075 161 F HA -0.149 4.382 4.527 0.007 0.000 0.297 161 F C 1.951 177.277 175.800 -0.791 0.000 1.113 161 F CA 1.043 58.039 58.000 -1.673 0.000 1.218 161 F CB -0.806 37.324 39.000 -1.450 0.000 0.984 161 F HN -0.111 nan 8.300 nan 0.000 0.472 162 V N 1.239 120.808 119.914 -0.575 0.000 2.407 162 V HA -0.311 3.814 4.120 0.008 0.000 0.248 162 V C 2.529 178.420 176.094 -0.338 0.000 1.055 162 V CA 2.020 63.988 62.300 -0.553 0.000 1.049 162 V CB -1.010 30.435 31.823 -0.629 0.000 0.662 162 V HN 0.494 nan 8.190 nan 0.000 0.455 163 N N -0.448 117.994 118.700 -0.430 0.000 2.166 163 N HA -0.256 4.489 4.740 0.008 0.000 0.186 163 N C 2.032 177.468 175.510 -0.125 0.000 1.019 163 N CA 1.839 54.689 53.050 -0.332 0.000 0.856 163 N CB -0.175 37.894 38.487 -0.697 0.000 0.993 163 N HN 0.600 nan 8.380 nan 0.000 0.426 164 Y N 1.579 121.751 120.300 -0.213 0.000 2.181 164 Y HA -0.101 4.453 4.550 0.008 0.000 0.288 164 Y C 2.316 178.214 175.900 -0.004 0.000 1.146 164 Y CA 1.431 59.510 58.100 -0.036 0.000 1.164 164 Y CB -0.262 38.230 38.460 0.054 0.000 0.982 164 Y HN 0.037 nan 8.280 nan 0.000 0.515 165 L N -1.463 119.842 121.223 0.138 0.000 2.056 165 L HA -0.185 4.160 4.340 0.008 0.000 0.207 165 L C 2.286 179.213 176.870 0.096 0.000 1.078 165 L CA 0.887 55.826 54.840 0.164 0.000 0.749 165 L CB -0.706 41.453 42.059 0.166 0.000 0.901 165 L HN 0.080 nan 8.230 nan 0.000 0.433 166 V N 0.217 120.148 119.914 0.028 0.000 2.427 166 V HA -0.268 3.857 4.120 0.008 0.000 0.248 166 V C 2.326 178.415 176.094 -0.008 0.000 1.051 166 V CA 1.887 64.211 62.300 0.039 0.000 1.048 166 V CB -0.756 31.081 31.823 0.024 0.000 0.666 166 V HN 0.578 nan 8.190 nan 0.000 0.456 167 N N 0.542 119.198 118.700 -0.073 0.000 2.166 167 N HA -0.242 4.503 4.740 0.008 0.000 0.186 167 N C 1.991 177.395 175.510 -0.177 0.000 1.019 167 N CA 1.767 54.751 53.050 -0.109 0.000 0.856 167 N CB 0.027 38.429 38.487 -0.141 0.000 0.993 167 N HN 0.539 nan 8.380 nan 0.000 0.426 168 K N -0.890 119.334 120.400 -0.293 0.000 2.098 168 K HA -0.091 4.234 4.320 0.008 0.000 0.203 168 K C 0.846 177.202 176.600 -0.406 0.000 1.051 168 K CA 0.991 57.003 56.287 -0.457 0.000 0.957 168 K CB 0.052 32.098 32.500 -0.756 0.000 0.738 168 K HN 0.177 nan 8.250 nan 0.000 0.447 169 Y N -0.308 119.992 120.300 -0.001 0.000 2.444 169 Y HA 0.326 4.880 4.550 0.008 0.000 0.249 169 Y C 0.662 176.573 175.900 0.020 0.000 1.134 169 Y CA 0.171 58.293 58.100 0.037 0.000 1.261 169 Y CB 1.225 39.744 38.460 0.098 0.000 1.143 169 Y HN 0.262 nan 8.280 nan 0.000 0.523 170 G N 1.318 110.193 108.800 0.125 0.000 2.707 170 G HA2 -0.225 3.740 3.960 0.008 0.000 0.686 170 G HA3 -0.225 3.740 3.960 0.008 0.000 0.686 170 G C -0.565 174.387 174.900 0.088 0.000 1.315 170 G CA -0.646 44.503 45.100 0.081 0.000 0.832 170 G HN 0.476 nan 8.290 nan 0.000 0.573 171 N N -0.289 118.454 118.700 0.072 0.000 2.327 171 N HA 0.628 5.372 4.740 0.008 0.000 0.257 171 N C 1.734 177.277 175.510 0.056 0.000 1.281 171 N CA 0.777 53.888 53.050 0.100 0.000 0.942 171 N CB 0.516 39.114 38.487 0.186 0.000 1.199 171 N HN 1.643 nan 8.380 nan 0.000 0.532 172 A N -0.655 122.218 122.820 0.089 0.000 2.131 172 A HA -0.153 4.172 4.320 0.008 0.000 0.220 172 A C 1.940 179.504 177.584 -0.033 0.000 1.158 172 A CA 1.743 53.791 52.037 0.018 0.000 0.665 172 A CB -1.348 17.695 19.000 0.072 0.000 0.795 172 A HN 0.812 nan 8.150 nan 0.000 0.460 173 S N -0.612 115.016 115.700 -0.120 0.000 2.527 173 S HA 0.033 4.508 4.470 0.008 0.000 0.222 173 S C 1.035 175.537 174.600 -0.164 0.000 0.985 173 S CA 0.678 58.722 58.200 -0.261 0.000 0.921 173 S CB -0.981 61.768 63.200 -0.752 0.000 0.772 173 S HN 0.720 nan 8.310 nan 0.000 0.529 174 T N -0.842 113.651 114.554 -0.102 0.000 2.918 174 T HA 0.491 4.846 4.350 0.008 0.000 0.283 174 T C -1.990 172.694 174.700 -0.026 0.000 1.001 174 T CA -1.671 60.397 62.100 -0.054 0.000 1.041 174 T CB 0.820 69.675 68.868 -0.021 0.000 1.028 174 T HN -0.127 nan 8.240 nan 0.000 0.511 175 P HA -0.052 nan 4.420 nan 0.000 0.217 175 P C 1.330 178.633 177.300 0.006 0.000 1.148 175 P CA 1.257 64.356 63.100 -0.001 0.000 0.828 175 P CB -0.071 31.630 31.700 0.003 0.000 0.783 176 T N -5.553 109.022 114.554 0.035 0.000 3.054 176 T HA 0.320 4.675 4.350 0.008 0.000 0.255 176 T C 1.033 175.820 174.700 0.145 0.000 1.035 176 T CA -0.190 61.953 62.100 0.072 0.000 0.941 176 T CB -0.453 68.488 68.868 0.122 0.000 1.026 176 T HN 0.010 nan 8.240 nan 0.000 0.533 177 G N 1.336 110.173 108.800 0.062 0.000 2.594 177 G HA2 0.517 4.481 3.960 0.008 0.000 0.243 177 G HA3 0.517 4.481 3.960 0.008 0.000 0.243 177 G C -0.250 174.539 174.900 -0.185 0.000 1.229 177 G CA -0.794 44.309 45.100 0.006 0.000 0.843 177 G HN 0.554 nan 8.290 nan 0.000 0.578 178 I N 1.121 121.479 120.570 -0.353 0.000 2.452 178 I HA 0.056 4.231 4.170 0.008 0.000 0.287 178 I C 1.306 177.124 176.117 -0.499 0.000 1.079 178 I CA 0.018 60.952 61.300 -0.611 0.000 1.387 178 I CB 1.377 38.975 38.000 -0.670 0.000 1.404 178 I HN 0.635 nan 8.210 nan 0.000 0.522 179 K N 4.251 124.267 120.400 -0.641 0.000 2.243 179 K HA 0.138 4.463 4.320 0.008 0.000 0.201 179 K C 0.820 177.187 176.600 -0.389 0.000 1.051 179 K CA 0.205 56.119 56.287 -0.622 0.000 0.970 179 K CB 0.279 32.063 32.500 -1.193 0.000 0.755 179 K HN 0.803 nan 8.250 nan 0.000 0.465 180 G N -0.411 108.114 108.800 -0.458 0.000 2.660 180 G HA2 0.537 4.502 3.960 0.008 0.000 0.294 180 G HA3 0.537 4.502 3.960 0.008 0.000 0.294 180 G C -1.841 172.714 174.900 -0.576 0.000 1.369 180 G CA -0.529 44.500 45.100 -0.118 0.000 0.912 180 G HN -0.047 nan 8.290 nan 0.000 0.479 181 Y N -0.196 120.149 120.300 0.075 0.000 2.477 181 Y HA 0.679 5.235 4.550 0.009 0.000 0.347 181 Y C 0.413 176.360 175.900 0.079 0.000 0.981 181 Y CA -0.818 57.282 58.100 0.000 0.000 1.033 181 Y CB 2.787 41.232 38.460 -0.026 0.000 1.245 181 Y HN 0.562 nan 8.280 nan 0.000 0.455 182 S N 2.634 118.441 115.700 0.179 0.000 2.509 182 S HA 0.564 5.039 4.470 0.008 0.000 0.297 182 S C -0.485 174.234 174.600 0.199 0.000 1.118 182 S CA -0.628 57.684 58.200 0.186 0.000 1.074 182 S CB 0.309 63.571 63.200 0.104 0.000 1.038 182 S HN 0.577 nan 8.310 nan 0.000 0.498 183 I N 4.964 125.652 120.570 0.195 0.000 2.270 183 I HA 0.122 4.297 4.170 0.008 0.000 0.300 183 I C 0.921 177.171 176.117 0.221 0.000 1.186 183 I CA 0.194 61.600 61.300 0.176 0.000 1.431 183 I CB -0.910 37.188 38.000 0.162 0.000 1.485 183 I HN 0.829 nan 8.210 nan 0.000 0.650 184 D N 3.736 124.288 120.400 0.253 0.000 3.395 184 D HA -0.306 4.339 4.640 0.008 0.000 0.238 184 D C -0.394 176.057 176.300 0.251 0.000 1.741 184 D CA 0.998 55.186 54.000 0.313 0.000 1.135 184 D CB -0.014 41.108 40.800 0.537 0.000 0.767 184 D HN 0.575 nan 8.370 nan 0.000 0.934 185 N N 0.345 119.230 118.700 0.308 0.000 2.425 185 N HA 0.277 5.022 4.740 0.008 0.000 0.289 185 N C -1.536 174.041 175.510 0.112 0.000 1.074 185 N CA -0.026 53.144 53.050 0.200 0.000 0.905 185 N CB 1.165 39.787 38.487 0.226 0.000 1.586 185 N HN 0.409 nan 8.380 nan 0.000 0.490 186 E N 1.885 122.040 120.200 -0.074 0.000 2.202 186 E HA -0.179 4.176 4.350 0.008 0.000 0.169 186 E C -1.732 174.595 176.600 -0.454 0.000 1.536 186 E CA 0.214 56.513 56.400 -0.168 0.000 0.664 186 E CB -0.455 29.250 29.700 0.010 0.000 1.064 186 E HN 0.603 nan 8.360 nan 0.000 0.327 187 P HA -0.252 nan 4.420 nan 0.000 0.216 187 P C 1.198 177.856 177.300 -1.069 0.000 1.150 187 P CA 1.882 63.891 63.100 -1.818 0.000 0.837 187 P CB 0.148 30.918 31.700 -1.551 0.000 0.786 188 A N -0.585 121.885 122.820 -0.584 0.000 2.172 188 A HA -0.007 4.318 4.320 0.008 0.000 0.216 188 A C 2.128 179.567 177.584 -0.241 0.000 1.154 188 A CA 0.802 52.625 52.037 -0.356 0.000 0.701 188 A CB -1.168 17.685 19.000 -0.244 0.000 0.789 188 A HN 0.194 nan 8.150 nan 0.000 0.465 189 L N -2.153 118.925 121.223 -0.241 0.000 2.693 189 L HA 0.064 4.409 4.340 0.008 0.000 0.235 189 L C 1.574 178.490 176.870 0.077 0.000 1.127 189 L CA -0.432 54.328 54.840 -0.133 0.000 0.914 189 L CB -0.168 41.767 42.059 -0.207 0.000 1.193 189 L HN 0.469 nan 8.230 nan 0.000 0.502 190 W N 1.226 122.486 121.300 -0.066 0.000 2.321 190 W HA -0.216 4.448 4.660 0.007 0.000 0.306 190 W C 2.824 179.361 176.519 0.030 0.000 1.217 190 W CA 1.561 58.889 57.345 -0.029 0.000 1.257 190 W CB -1.179 28.128 29.460 -0.254 0.000 1.145 190 W HN 0.321 nan 8.180 nan 0.000 0.509 191 S N -1.744 114.115 115.700 0.264 0.000 2.474 191 S HA -0.192 4.283 4.470 0.008 0.000 0.235 191 S C 1.556 176.245 174.600 0.149 0.000 0.997 191 S CA 1.568 59.895 58.200 0.212 0.000 0.949 191 S CB -0.560 62.748 63.200 0.180 0.000 0.766 191 S HN 0.412 nan 8.310 nan 0.000 0.517 192 H N 1.232 120.310 119.070 0.013 0.000 2.379 192 H HA 0.235 4.795 4.556 0.008 0.000 0.308 192 H C 1.966 177.262 175.328 -0.052 0.000 1.047 192 H CA 1.930 57.950 56.048 -0.047 0.000 1.371 192 H CB -0.399 29.287 29.762 -0.127 0.000 1.449 192 H HN 0.311 nan 8.280 nan 0.000 0.564 193 T N 0.065 114.539 114.554 -0.132 0.000 2.896 193 T HA -0.017 4.338 4.350 0.008 0.000 0.263 193 T C 0.201 174.671 174.700 -0.383 0.000 1.050 193 T CA 0.892 62.792 62.100 -0.335 0.000 1.140 193 T CB -0.022 68.664 68.868 -0.304 0.000 0.877 193 T HN 0.443 nan 8.240 nan 0.000 0.457 194 H N 0.592 119.717 119.070 0.091 0.000 2.471 194 H HA 0.227 4.788 4.556 0.008 0.000 0.234 194 H C -1.819 173.523 175.328 0.023 0.000 1.388 194 H CA -1.830 54.268 56.048 0.084 0.000 1.198 194 H CB 0.795 30.580 29.762 0.039 0.000 1.714 194 H HN 0.274 nan 8.280 nan 0.000 0.536 195 P HA -0.136 nan 4.420 nan 0.000 0.222 195 P C 1.390 178.630 177.300 -0.100 0.000 1.147 195 P CA 0.780 63.875 63.100 -0.008 0.000 0.790 195 P CB 0.447 32.116 31.700 -0.052 0.000 0.780 196 R N -0.720 119.702 120.500 -0.131 0.000 2.276 196 R HA 0.177 4.522 4.340 0.008 0.000 0.203 196 R C 2.223 178.283 176.300 -0.401 0.000 1.017 196 R CA 0.455 56.469 56.100 -0.143 0.000 1.010 196 R CB -0.571 29.780 30.300 0.084 0.000 0.900 196 R HN 0.375 nan 8.270 nan 0.000 0.469 197 I N -1.277 119.033 120.570 -0.434 0.000 3.039 197 I HA -0.017 4.158 4.170 0.008 0.000 0.270 197 I C 0.803 176.735 176.117 -0.310 0.000 1.150 197 I CA 0.412 61.310 61.300 -0.669 0.000 1.448 197 I CB 0.297 37.948 38.000 -0.582 0.000 1.197 197 I HN 0.060 nan 8.210 nan 0.000 0.450 198 H N 2.477 121.410 119.070 -0.229 0.000 2.538 198 H HA 0.226 4.788 4.556 0.009 0.000 0.239 198 H C -2.177 173.137 175.328 -0.022 0.000 1.401 198 H CA -1.696 54.286 56.048 -0.111 0.000 1.499 198 H CB 1.183 30.873 29.762 -0.120 0.000 1.624 198 H HN -0.029 nan 8.280 nan 0.000 0.524 199 P HA -0.101 nan 4.420 nan 0.000 0.218 199 P C 0.001 177.342 177.300 0.069 0.000 1.148 199 P CA 0.722 63.828 63.100 0.010 0.000 0.822 199 P CB 0.701 32.361 31.700 -0.066 0.000 0.784 200 D N 0.902 121.328 120.400 0.043 0.000 2.304 200 D HA 0.104 4.749 4.640 0.008 0.000 0.247 200 D C 0.408 176.867 176.300 0.265 0.000 1.089 200 D CA -0.227 53.827 54.000 0.090 0.000 0.910 200 D CB 0.221 41.026 40.800 0.008 0.000 1.199 200 D HN -0.037 nan 8.370 nan 0.000 0.426 201 N N 0.480 119.281 118.700 0.169 0.000 2.468 201 N HA 0.008 4.753 4.740 0.008 0.000 0.265 201 N C -0.008 175.619 175.510 0.195 0.000 1.199 201 N CA -0.163 52.974 53.050 0.145 0.000 0.928 201 N CB 0.864 39.381 38.487 0.050 0.000 1.059 201 N HN 0.172 nan 8.380 nan 0.000 0.467 202 V N 2.699 122.712 119.914 0.166 0.000 2.788 202 V HA -0.001 4.124 4.120 0.008 0.000 0.307 202 V C 0.763 176.888 176.094 0.052 0.000 1.069 202 V CA 0.210 62.604 62.300 0.156 0.000 1.173 202 V CB 0.346 32.109 31.823 -0.100 0.000 0.925 202 V HN 0.878 nan 8.190 nan 0.000 0.492 203 T N 3.941 118.562 114.554 0.111 0.000 2.934 203 T HA 0.650 5.005 4.350 0.008 0.000 0.283 203 T C 1.069 175.810 174.700 0.069 0.000 1.005 203 T CA -0.157 61.989 62.100 0.076 0.000 1.041 203 T CB 1.673 70.612 68.868 0.118 0.000 1.042 203 T HN 1.012 nan 8.240 nan 0.000 0.505 204 A N 1.337 124.201 122.820 0.072 0.000 1.902 204 A HA -0.044 4.281 4.320 0.008 0.000 0.217 204 A C 2.322 180.104 177.584 0.330 0.000 1.181 204 A CA 1.368 53.512 52.037 0.178 0.000 0.623 204 A CB -0.800 18.266 19.000 0.111 0.000 0.818 204 A HN 0.922 nan 8.150 nan 0.000 0.443 205 K N -0.596 119.966 120.400 0.269 0.000 2.057 205 K HA -0.192 4.133 4.320 0.008 0.000 0.207 205 K C 2.170 178.912 176.600 0.236 0.000 1.049 205 K CA 1.507 57.955 56.287 0.269 0.000 0.931 205 K CB -0.166 32.455 32.500 0.202 0.000 0.714 205 K HN 0.720 nan 8.250 nan 0.000 0.440 206 E N 1.046 121.377 120.200 0.218 0.000 2.051 206 E HA -0.225 4.130 4.350 0.008 0.000 0.192 206 E C 2.079 178.842 176.600 0.271 0.000 0.991 206 E CA 0.941 57.484 56.400 0.238 0.000 0.799 206 E CB 0.006 29.866 29.700 0.266 0.000 0.748 206 E HN 0.101 nan 8.360 nan 0.000 0.449 207 L N 1.119 122.494 121.223 0.254 0.000 2.046 207 L HA -0.175 4.170 4.340 0.008 0.000 0.208 207 L C 2.193 179.242 176.870 0.298 0.000 1.077 207 L CA 1.386 56.379 54.840 0.256 0.000 0.747 207 L CB -0.443 41.717 42.059 0.168 0.000 0.896 207 L HN 0.244 nan 8.230 nan 0.000 0.432 208 I N -0.271 120.481 120.570 0.305 0.000 2.179 208 I HA -0.220 3.955 4.170 0.008 0.000 0.242 208 I C 2.553 178.755 176.117 0.143 0.000 1.088 208 I CA 1.221 62.639 61.300 0.197 0.000 1.357 208 I CB -1.380 36.706 38.000 0.143 0.000 1.051 208 I HN 0.437 nan 8.210 nan 0.000 0.409 209 E N 1.806 122.110 120.200 0.173 0.000 2.058 209 E HA -0.247 4.108 4.350 0.008 0.000 0.194 209 E C 2.114 178.833 176.600 0.199 0.000 0.997 209 E CA 1.618 58.114 56.400 0.162 0.000 0.801 209 E CB 0.021 29.824 29.700 0.172 0.000 0.746 209 E HN 0.453 nan 8.360 nan 0.000 0.450 210 K N -0.010 120.550 120.400 0.266 0.000 2.057 210 K HA -0.042 4.283 4.320 0.008 0.000 0.206 210 K C 2.457 179.120 176.600 0.105 0.000 1.050 210 K CA 1.329 57.823 56.287 0.346 0.000 0.935 210 K CB -0.084 32.691 32.500 0.458 0.000 0.715 210 K HN -0.007 nan 8.250 nan 0.000 0.439 211 S N 0.807 116.579 115.700 0.121 0.000 2.356 211 S HA -0.112 4.363 4.470 0.008 0.000 0.223 211 S C 2.141 176.726 174.600 -0.024 0.000 1.032 211 S CA 1.150 59.384 58.200 0.056 0.000 1.005 211 S CB -0.201 63.087 63.200 0.147 0.000 0.867 211 S HN 0.036 nan 8.310 nan 0.000 0.449 212 V N 1.979 121.891 119.914 -0.003 0.000 2.295 212 V HA -0.184 3.940 4.120 0.008 0.000 0.246 212 V C 2.657 178.740 176.094 -0.018 0.000 1.049 212 V CA 1.718 64.006 62.300 -0.019 0.000 1.024 212 V CB -1.205 30.614 31.823 -0.007 0.000 0.648 212 V HN 0.539 nan 8.190 nan 0.000 0.447 213 A N -0.266 122.566 122.820 0.021 0.000 1.902 213 A HA -0.188 4.137 4.320 0.008 0.000 0.217 213 A C 2.152 179.675 177.584 -0.102 0.000 1.181 213 A CA 2.082 54.161 52.037 0.070 0.000 0.623 213 A CB -0.569 18.618 19.000 0.312 0.000 0.818 213 A HN 0.443 nan 8.150 nan 0.000 0.443 214 L N -0.328 120.598 121.223 -0.495 0.000 2.056 214 L HA -0.052 4.293 4.340 0.008 0.000 0.207 214 L C 2.571 179.280 176.870 -0.269 0.000 1.078 214 L CA 2.496 56.910 54.840 -0.710 0.000 0.749 214 L CB -0.858 40.579 42.059 -1.036 0.000 0.901 214 L HN 0.345 nan 8.230 nan 0.000 0.433 215 S N -0.680 114.921 115.700 -0.164 0.000 2.359 215 S HA -0.246 4.228 4.470 0.008 0.000 0.224 215 S C 2.088 176.657 174.600 -0.053 0.000 1.035 215 S CA 1.702 59.859 58.200 -0.073 0.000 1.018 215 S CB -0.198 62.980 63.200 -0.036 0.000 0.876 215 S HN 0.535 nan 8.310 nan 0.000 0.448 216 K N 0.800 121.176 120.400 -0.040 0.000 2.032 216 K HA -0.063 4.262 4.320 0.008 0.000 0.209 216 K C 2.434 179.032 176.600 -0.003 0.000 1.048 216 K CA 1.292 57.572 56.287 -0.013 0.000 0.927 216 K CB -0.454 32.050 32.500 0.007 0.000 0.712 216 K HN 0.445 nan 8.250 nan 0.000 0.441 217 A N 0.974 123.796 122.820 0.004 0.000 1.883 217 A HA -0.145 4.180 4.320 0.008 0.000 0.217 217 A C 2.394 179.973 177.584 -0.007 0.000 1.186 217 A CA 1.610 53.671 52.037 0.040 0.000 0.624 217 A CB -0.715 18.343 19.000 0.096 0.000 0.822 217 A HN 0.086 nan 8.150 nan 0.000 0.444 218 V N 0.034 119.902 119.914 -0.077 0.000 2.307 218 V HA -0.244 3.881 4.120 0.008 0.000 0.245 218 V C 2.341 178.386 176.094 -0.081 0.000 1.045 218 V CA 2.326 64.540 62.300 -0.144 0.000 1.024 218 V CB -0.637 31.068 31.823 -0.197 0.000 0.651 218 V HN 0.545 nan 8.190 nan 0.000 0.449 219 K N -0.218 120.156 120.400 -0.043 0.000 2.365 219 K HA -0.082 4.243 4.320 0.008 0.000 0.199 219 K C 2.074 178.655 176.600 -0.032 0.000 1.045 219 K CA 0.694 56.961 56.287 -0.035 0.000 0.962 219 K CB -0.094 32.386 32.500 -0.033 0.000 0.759 219 K HN 0.421 nan 8.250 nan 0.000 0.469 220 K N 0.324 120.719 120.400 -0.007 0.000 2.217 220 K HA -0.045 4.280 4.320 0.008 0.000 0.202 220 K C 1.847 178.470 176.600 0.039 0.000 1.051 220 K CA 0.830 57.127 56.287 0.015 0.000 0.952 220 K CB 0.243 32.768 32.500 0.041 0.000 0.736 220 K HN -0.034 nan 8.250 nan 0.000 0.453 221 V N 0.634 120.569 119.914 0.036 0.000 2.426 221 V HA -0.063 4.062 4.120 0.008 0.000 0.242 221 V C 0.512 176.621 176.094 0.025 0.000 1.036 221 V CA 0.997 63.326 62.300 0.047 0.000 1.044 221 V CB 0.056 31.864 31.823 -0.025 0.000 0.688 221 V HN 0.217 nan 8.190 nan 0.000 0.462 222 D N 0.059 120.461 120.400 0.003 0.000 2.375 222 D HA 0.236 4.881 4.640 0.008 0.000 0.259 222 D C -1.994 174.302 176.300 -0.006 0.000 1.235 222 D CA -1.947 52.081 54.000 0.048 0.000 0.924 222 D CB 1.942 42.803 40.800 0.101 0.000 1.143 222 D HN 0.123 nan 8.370 nan 0.000 0.529 223 P HA -0.102 nan 4.420 nan 0.000 0.230 223 P C 0.623 177.715 177.300 -0.346 0.000 1.158 223 P CA 0.619 63.549 63.100 -0.283 0.000 0.769 223 P CB 0.130 31.574 31.700 -0.426 0.000 0.807 224 Y N 0.020 120.345 120.300 0.042 0.000 2.478 224 Y HA 0.368 4.924 4.550 0.009 0.000 0.261 224 Y C 1.718 177.652 175.900 0.057 0.000 1.127 224 Y CA -0.452 57.673 58.100 0.042 0.000 1.288 224 Y CB -0.730 37.750 38.460 0.033 0.000 1.084 224 Y HN -0.108 nan 8.280 nan 0.000 0.530 225 A N 1.152 124.087 122.820 0.192 0.000 2.462 225 A HA 0.170 4.495 4.320 0.008 0.000 0.243 225 A C 0.096 177.797 177.584 0.195 0.000 1.076 225 A CA -0.320 51.841 52.037 0.207 0.000 0.773 225 A CB 0.017 19.214 19.000 0.327 0.000 1.010 225 A HN 0.384 nan 8.150 nan 0.000 0.493 226 E N 1.359 121.702 120.200 0.238 0.000 2.197 226 E HA 0.360 4.715 4.350 0.008 0.000 0.281 226 E C -0.751 176.064 176.600 0.358 0.000 0.995 226 E CA -0.526 56.020 56.400 0.244 0.000 0.808 226 E CB 1.286 31.170 29.700 0.306 0.000 1.093 226 E HN 0.457 nan 8.360 nan 0.000 0.394 227 I N 3.630 124.329 120.570 0.215 0.000 2.331 227 I HA 0.258 4.433 4.170 0.008 0.000 0.292 227 I C -0.496 175.757 176.117 0.228 0.000 0.998 227 I CA -0.365 61.095 61.300 0.267 0.000 1.267 227 I CB 0.229 38.308 38.000 0.132 0.000 1.386 227 I HN 0.419 nan 8.210 nan 0.000 0.476 228 F N 3.719 123.728 119.950 0.098 0.000 2.458 228 F HA 0.747 5.278 4.527 0.007 0.000 0.336 228 F C 0.718 176.572 175.800 0.089 0.000 1.114 228 F CA -0.594 57.456 58.000 0.082 0.000 0.987 228 F CB 2.092 41.144 39.000 0.086 0.000 1.130 228 F HN 0.476 nan 8.300 nan 0.000 0.458 229 G N 2.551 111.487 108.800 0.227 0.000 2.601 229 G HA2 0.516 4.481 3.960 0.008 0.000 0.291 229 G HA3 0.516 4.481 3.960 0.008 0.000 0.291 229 G C -3.055 171.805 174.900 -0.066 0.000 1.456 229 G CA -1.201 43.993 45.100 0.157 0.000 0.804 229 G HN 0.223 nan 8.290 nan 0.000 0.499 230 P HA 0.318 nan 4.420 nan 0.000 0.268 230 P C 0.701 177.851 177.300 -0.250 0.000 1.329 230 P CA 0.679 63.567 63.100 -0.353 0.000 0.899 230 P CB 1.074 32.377 31.700 -0.662 0.000 1.378 231 A N -0.457 122.231 122.820 -0.221 0.000 2.739 231 A HA -0.191 4.134 4.320 0.008 0.000 0.296 231 A C 0.093 177.358 177.584 -0.532 0.000 1.488 231 A CA 0.249 52.093 52.037 -0.322 0.000 0.746 231 A CB -2.506 16.416 19.000 -0.129 0.000 1.047 231 A HN 0.238 nan 8.150 nan 0.000 0.477 232 L N -0.169 120.812 121.223 -0.403 0.000 2.453 232 L HA 0.204 4.549 4.340 0.008 0.000 0.272 232 L C 1.776 178.548 176.870 -0.162 0.000 1.182 232 L CA 0.206 54.893 54.840 -0.256 0.000 0.858 232 L CB 0.298 42.259 42.059 -0.164 0.000 1.120 232 L HN 0.732 nan 8.230 nan 0.000 0.474 233 Y N 2.076 122.309 120.300 -0.111 0.000 2.293 233 Y HA 0.274 4.828 4.550 0.008 0.000 0.291 233 Y C 0.841 176.858 175.900 0.195 0.000 1.137 233 Y CA 0.446 58.589 58.100 0.072 0.000 1.202 233 Y CB -0.009 38.462 38.460 0.019 0.000 0.990 233 Y HN 0.513 nan 8.280 nan 0.000 0.537 234 G N -1.710 106.619 108.800 -0.785 0.000 2.430 234 G HA2 0.114 4.079 3.960 0.008 0.000 0.300 234 G HA3 0.114 4.079 3.960 0.008 0.000 0.300 234 G C -0.643 173.598 174.900 -1.098 0.000 1.330 234 G CA -0.431 44.215 45.100 -0.756 0.000 0.813 234 G HN 0.189 nan 8.290 nan 0.000 0.487 235 F N 1.315 120.667 119.950 -0.998 0.000 2.120 235 F HA -0.058 4.474 4.527 0.009 0.000 0.300 235 F C 2.805 178.399 175.800 -0.343 0.000 1.095 235 F CA 3.164 60.668 58.000 -0.825 0.000 1.249 235 F CB -0.017 38.711 39.000 -0.454 0.000 0.995 235 F HN 0.511 nan 8.300 nan 0.000 0.480 236 A N -0.188 122.607 122.820 -0.042 0.000 1.978 236 A HA -0.075 4.250 4.320 0.008 0.000 0.220 236 A C 2.320 179.755 177.584 -0.248 0.000 1.170 236 A CA 1.694 53.726 52.037 -0.007 0.000 0.636 236 A CB -1.379 17.673 19.000 0.087 0.000 0.810 236 A HN 0.482 nan 8.150 nan 0.000 0.448 237 A N -1.412 121.171 122.820 -0.394 0.000 1.930 237 A HA 0.083 4.407 4.320 0.008 0.000 0.215 237 A C 2.012 179.417 177.584 -0.299 0.000 1.176 237 A CA 1.166 52.997 52.037 -0.342 0.000 0.632 237 A CB -0.642 18.185 19.000 -0.289 0.000 0.819 237 A HN 0.503 nan 8.150 nan 0.000 0.445 238 Y N 0.133 120.117 120.300 -0.526 0.000 2.181 238 Y HA -0.156 4.399 4.550 0.008 0.000 0.288 238 Y C 2.377 177.956 175.900 -0.535 0.000 1.146 238 Y CA 1.080 58.827 58.100 -0.587 0.000 1.164 238 Y CB -0.843 37.185 38.460 -0.719 0.000 0.982 238 Y HN 0.550 nan 8.280 nan 0.000 0.515 239 E N -0.424 119.535 120.200 -0.402 0.000 2.033 239 E HA -0.106 4.249 4.350 0.008 0.000 0.189 239 E C 1.035 177.471 176.600 -0.274 0.000 0.979 239 E CA 1.775 58.035 56.400 -0.234 0.000 0.802 239 E CB 0.126 29.679 29.700 -0.246 0.000 0.763 239 E HN 0.442 nan 8.360 nan 0.000 0.449 240 T N -1.937 112.335 114.554 -0.470 0.000 3.275 240 T HA 0.166 4.521 4.350 0.008 0.000 0.298 240 T C 0.455 174.604 174.700 -0.919 0.000 0.988 240 T CA -0.196 61.367 62.100 -0.894 0.000 0.936 240 T CB 0.414 69.045 68.868 -0.394 0.000 1.159 240 T HN 0.148 nan 8.240 nan 0.000 0.519 241 L N 1.257 121.964 121.223 -0.861 0.000 3.678 241 L HA -0.201 4.144 4.340 0.008 0.000 0.425 241 L C 0.336 176.913 176.870 -0.489 0.000 1.240 241 L CA 1.553 55.862 54.840 -0.884 0.000 0.876 241 L CB -1.920 39.327 42.059 -1.353 0.000 1.766 241 L HN 0.860 nan 8.230 nan 0.000 0.917 242 Q N 0.349 119.959 119.800 -0.315 0.000 2.460 242 Q HA -0.211 4.133 4.340 0.008 0.000 0.311 242 Q C 0.625 176.530 176.000 -0.158 0.000 1.396 242 Q CA 1.234 56.941 55.803 -0.161 0.000 0.838 242 Q CB -1.371 27.310 28.738 -0.096 0.000 1.140 242 Q HN 1.047 nan 8.270 nan 0.000 0.415 243 S N -2.434 113.169 115.700 -0.160 0.000 3.631 243 S HA -0.197 4.278 4.470 0.008 0.000 0.366 243 S C 0.402 174.970 174.600 -0.053 0.000 0.993 243 S CA 0.480 58.639 58.200 -0.069 0.000 1.167 243 S CB -1.734 61.441 63.200 -0.040 0.000 0.909 243 S HN 1.326 nan 8.310 nan 0.000 0.478 244 A N 1.074 123.824 122.820 -0.116 0.000 2.565 244 A HA 0.349 4.674 4.320 0.008 0.000 0.237 244 A C -0.221 177.391 177.584 0.046 0.000 1.053 244 A CA -0.477 51.517 52.037 -0.072 0.000 0.755 244 A CB -0.020 18.888 19.000 -0.153 0.000 0.980 244 A HN 0.318 nan 8.150 nan 0.000 0.506 245 P HA -0.180 nan 4.420 nan 0.000 0.217 245 P C 0.511 177.858 177.300 0.078 0.000 1.148 245 P CA 1.878 65.012 63.100 0.056 0.000 0.834 245 P CB 0.093 31.823 31.700 0.050 0.000 0.783 246 D N -3.080 117.379 120.400 0.099 0.000 2.402 246 D HA -0.074 4.571 4.640 0.008 0.000 0.216 246 D C 1.476 177.858 176.300 0.136 0.000 1.128 246 D CA -0.418 53.643 54.000 0.100 0.000 0.833 246 D CB -1.421 39.436 40.800 0.096 0.000 0.971 246 D HN 0.325 nan 8.370 nan 0.000 0.503 247 W N 1.841 123.106 121.300 -0.058 0.000 2.392 247 W HA -0.056 4.608 4.660 0.007 0.000 0.279 247 W C 1.578 178.090 176.519 -0.011 0.000 1.225 247 W CA 1.379 58.683 57.345 -0.068 0.000 1.233 247 W CB 0.082 29.500 29.460 -0.070 0.000 1.122 247 W HN 0.137 nan 8.180 nan 0.000 0.561 248 G N 0.252 109.031 108.800 -0.035 0.000 2.432 248 G HA2 -0.323 3.641 3.960 0.008 0.000 0.219 248 G HA3 -0.323 3.641 3.960 0.008 0.000 0.219 248 G C 1.439 176.243 174.900 -0.159 0.000 1.135 248 G CA 1.947 46.977 45.100 -0.117 0.000 0.767 248 G HN 0.386 nan 8.290 nan 0.000 0.550 249 T N -1.758 112.732 114.554 -0.107 0.000 2.988 249 T HA 0.111 4.466 4.350 0.008 0.000 0.240 249 T C 1.969 176.615 174.700 -0.091 0.000 1.014 249 T CA 0.901 62.958 62.100 -0.071 0.000 1.155 249 T CB -0.083 68.783 68.868 -0.005 0.000 0.872 249 T HN 0.071 nan 8.240 nan 0.000 0.440 250 E N 1.877 122.024 120.200 -0.088 0.000 2.110 250 E HA -0.013 4.342 4.350 0.008 0.000 0.193 250 E C 2.325 178.773 176.600 -0.254 0.000 0.988 250 E CA 1.353 57.723 56.400 -0.049 0.000 0.804 250 E CB -0.871 28.789 29.700 -0.067 0.000 0.745 250 E HN 0.692 nan 8.360 nan 0.000 0.458 251 G N 1.091 109.356 108.800 -0.892 0.000 2.920 251 G HA2 -0.140 3.825 3.960 0.008 0.000 0.208 251 G HA3 -0.140 3.825 3.960 0.008 0.000 0.208 251 G C 0.528 175.153 174.900 -0.459 0.000 1.159 251 G CA -0.294 43.928 45.100 -1.464 0.000 0.784 251 G HN 0.186 nan 8.290 nan 0.000 0.535 252 E N 0.373 120.429 120.200 -0.240 0.000 2.493 252 E HA 0.314 4.668 4.350 0.008 0.000 0.255 252 E C 1.417 177.960 176.600 -0.095 0.000 0.999 252 E CA 0.572 56.898 56.400 -0.124 0.000 0.934 252 E CB -0.187 29.465 29.700 -0.080 0.000 0.940 252 E HN 0.259 nan 8.360 nan 0.000 0.473 253 G N 3.564 112.305 108.800 -0.098 0.000 2.175 253 G HA2 -0.291 3.674 3.960 0.008 0.000 0.244 253 G HA3 -0.291 3.674 3.960 0.008 0.000 0.244 253 G C -0.575 174.201 174.900 -0.207 0.000 0.982 253 G CA 0.255 45.253 45.100 -0.170 0.000 0.641 253 G HN 0.531 nan 8.290 nan 0.000 0.527 254 Y N -0.405 119.945 120.300 0.083 0.000 2.360 254 Y HA 0.650 5.205 4.550 0.008 0.000 0.337 254 Y C 1.423 177.517 175.900 0.322 0.000 1.039 254 Y CA -0.589 57.631 58.100 0.200 0.000 1.109 254 Y CB 1.380 39.990 38.460 0.249 0.000 1.201 254 Y HN 0.029 nan 8.280 nan 0.000 0.458 255 R N 2.107 122.937 120.500 0.549 0.000 2.092 255 R HA -0.071 4.273 4.340 0.008 0.000 0.231 255 R C -0.702 176.054 176.300 0.760 0.000 1.119 255 R CA 1.463 57.872 56.100 0.515 0.000 0.970 255 R CB 0.199 30.710 30.300 0.352 0.000 0.864 255 R HN 0.737 nan 8.270 nan 0.000 0.440 256 W N -3.763 117.855 121.300 0.530 0.000 2.989 256 W HA 0.158 4.823 4.660 0.009 0.000 0.344 256 W C -0.331 176.367 176.519 0.298 0.000 1.233 256 W CA -2.176 55.410 57.345 0.402 0.000 1.187 256 W CB -0.747 28.797 29.460 0.139 0.000 1.443 256 W HN -0.184 nan 8.180 nan 0.000 0.573 257 F N 2.259 122.131 119.950 -0.130 0.000 2.202 257 F HA -0.145 4.386 4.527 0.007 0.000 0.301 257 F C 1.855 177.436 175.800 -0.366 0.000 1.082 257 F CA 2.010 59.697 58.000 -0.521 0.000 1.313 257 F CB -0.015 38.442 39.000 -0.906 0.000 1.024 257 F HN 0.141 nan 8.300 nan 0.000 0.495 258 I N 0.652 120.721 120.570 -0.835 0.000 2.151 258 I HA -0.334 3.841 4.170 0.008 0.000 0.243 258 I C 2.050 177.815 176.117 -0.587 0.000 1.080 258 I CA 1.694 62.412 61.300 -0.970 0.000 1.339 258 I CB -1.409 35.579 38.000 -1.687 0.000 1.039 258 I HN 0.160 nan 8.210 nan 0.000 0.409 259 D N -0.399 119.777 120.400 -0.373 0.000 2.117 259 D HA -0.230 4.415 4.640 0.008 0.000 0.197 259 D C 2.102 178.073 176.300 -0.547 0.000 0.987 259 D CA 1.136 54.951 54.000 -0.309 0.000 0.829 259 D CB -0.470 40.285 40.800 -0.074 0.000 0.961 259 D HN 0.424 nan 8.370 nan 0.000 0.460 260 Y N 0.097 119.936 120.300 -0.768 0.000 2.145 260 Y HA -0.316 4.238 4.550 0.007 0.000 0.286 260 Y C 2.354 177.838 175.900 -0.693 0.000 1.145 260 Y CA 1.472 58.908 58.100 -1.107 0.000 1.148 260 Y CB -0.460 37.556 38.460 -0.739 0.000 0.981 260 Y HN -0.045 nan 8.280 nan 0.000 0.507 261 Y N 0.399 120.237 120.300 -0.770 0.000 2.145 261 Y HA -0.277 4.277 4.550 0.008 0.000 0.286 261 Y C 2.128 177.790 175.900 -0.398 0.000 1.145 261 Y CA 2.090 59.801 58.100 -0.648 0.000 1.148 261 Y CB -0.616 37.369 38.460 -0.791 0.000 0.981 261 Y HN 0.170 nan 8.280 nan 0.000 0.507 262 L N -0.230 120.852 121.223 -0.236 0.000 2.017 262 L HA -0.236 4.109 4.340 0.008 0.000 0.208 262 L C 2.275 179.063 176.870 -0.136 0.000 1.073 262 L CA 1.878 56.669 54.840 -0.082 0.000 0.745 262 L CB -0.708 41.400 42.059 0.082 0.000 0.894 262 L HN 0.206 nan 8.230 nan 0.000 0.432 263 D N -0.127 120.156 120.400 -0.194 0.000 2.123 263 D HA -0.187 4.458 4.640 0.008 0.000 0.196 263 D C 2.145 178.279 176.300 -0.277 0.000 0.992 263 D CA 1.234 55.159 54.000 -0.125 0.000 0.833 263 D CB 0.183 40.984 40.800 0.002 0.000 0.954 263 D HN -0.029 nan 8.370 nan 0.000 0.455 264 K N -0.321 119.801 120.400 -0.464 0.000 2.155 264 K HA -0.015 4.310 4.320 0.008 0.000 0.203 264 K C 1.997 178.374 176.600 -0.372 0.000 1.052 264 K CA 0.535 56.550 56.287 -0.454 0.000 0.948 264 K CB -0.301 31.802 32.500 -0.663 0.000 0.728 264 K HN 0.310 nan 8.250 nan 0.000 0.448 265 M N 0.864 120.209 119.600 -0.425 0.000 2.200 265 M HA -0.088 4.396 4.480 0.008 0.000 0.265 265 M C 2.035 178.143 176.300 -0.319 0.000 1.066 265 M CA 1.291 56.393 55.300 -0.330 0.000 1.127 265 M CB -0.725 31.659 32.600 -0.361 0.000 1.379 265 M HN -0.041 nan 8.290 nan 0.000 0.420 266 K N 0.974 121.033 120.400 -0.567 0.000 2.025 266 K HA -0.097 4.228 4.320 0.008 0.000 0.207 266 K C 1.840 178.153 176.600 -0.478 0.000 1.049 266 K CA 1.600 57.285 56.287 -1.004 0.000 0.933 266 K CB -0.161 31.740 32.500 -0.999 0.000 0.714 266 K HN 0.205 nan 8.250 nan 0.000 0.438 267 K N -0.169 120.042 120.400 -0.315 0.000 2.057 267 K HA -0.073 4.252 4.320 0.008 0.000 0.207 267 K C 2.128 178.633 176.600 -0.158 0.000 1.049 267 K CA 1.291 57.460 56.287 -0.196 0.000 0.931 267 K CB -0.249 32.162 32.500 -0.149 0.000 0.714 267 K HN 0.272 nan 8.250 nan 0.000 0.440 268 A N 0.946 123.668 122.820 -0.163 0.000 1.930 268 A HA -0.121 4.204 4.320 0.008 0.000 0.217 268 A C 2.190 179.718 177.584 -0.092 0.000 1.175 268 A CA 1.678 53.649 52.037 -0.109 0.000 0.627 268 A CB -0.382 18.555 19.000 -0.104 0.000 0.815 268 A HN 0.161 nan 8.150 nan 0.000 0.443 269 S N 0.246 115.876 115.700 -0.117 0.000 2.383 269 S HA -0.128 4.347 4.470 0.008 0.000 0.227 269 S C 1.548 176.105 174.600 -0.071 0.000 1.026 269 S CA 1.297 59.456 58.200 -0.068 0.000 0.981 269 S CB -0.369 62.816 63.200 -0.026 0.000 0.818 269 S HN 0.585 nan 8.310 nan 0.000 0.472 270 D N 1.324 121.657 120.400 -0.113 0.000 2.144 270 D HA -0.071 4.573 4.640 0.008 0.000 0.199 270 D C 1.934 178.200 176.300 -0.057 0.000 0.984 270 D CA 0.946 54.895 54.000 -0.085 0.000 0.834 270 D CB -0.221 40.517 40.800 -0.103 0.000 0.955 270 D HN 0.532 nan 8.370 nan 0.000 0.465 271 E N 0.190 120.354 120.200 -0.059 0.000 2.107 271 E HA -0.147 4.208 4.350 0.008 0.000 0.191 271 E C 1.826 178.408 176.600 -0.030 0.000 0.982 271 E CA 0.658 57.034 56.400 -0.040 0.000 0.809 271 E CB 0.107 29.784 29.700 -0.039 0.000 0.756 271 E HN 0.086 nan 8.360 nan 0.000 0.459 272 E N -0.115 120.067 120.200 -0.031 0.000 2.152 272 E HA -0.082 4.272 4.350 0.008 0.000 0.192 272 E C 1.145 177.733 176.600 -0.019 0.000 0.983 272 E CA 1.249 57.636 56.400 -0.022 0.000 0.818 272 E CB 0.102 29.789 29.700 -0.021 0.000 0.758 272 E HN 0.287 nan 8.360 nan 0.000 0.467 273 G N 0.092 108.879 108.800 -0.021 0.000 2.163 273 G HA2 -0.249 3.716 3.960 0.008 0.000 0.213 273 G HA3 -0.249 3.716 3.960 0.008 0.000 0.213 273 G C -0.102 174.791 174.900 -0.013 0.000 0.991 273 G CA 0.267 45.357 45.100 -0.017 0.000 0.653 273 G HN 0.498 nan 8.290 nan 0.000 0.518 274 K N -1.264 119.130 120.400 -0.009 0.000 2.575 274 K HA 0.637 4.962 4.320 0.008 0.000 0.279 274 K C -0.340 176.271 176.600 0.019 0.000 0.969 274 K CA -1.172 55.114 56.287 -0.003 0.000 0.868 274 K CB 1.314 33.802 32.500 -0.019 0.000 1.457 274 K HN 0.217 nan 8.250 nan 0.000 0.426 275 R N 2.186 122.707 120.500 0.035 0.000 2.421 275 R HA 0.094 4.439 4.340 0.008 0.000 0.305 275 R C -0.017 176.306 176.300 0.039 0.000 1.039 275 R CA 0.016 56.163 56.100 0.079 0.000 1.003 275 R CB 0.212 30.530 30.300 0.030 0.000 0.959 275 R HN 0.775 nan 8.270 nan 0.000 0.427 276 L N 4.542 125.804 121.223 0.065 0.000 2.556 276 L HA 0.189 4.534 4.340 0.008 0.000 0.226 276 L C 0.009 176.884 176.870 0.007 0.000 1.089 276 L CA -0.102 54.750 54.840 0.020 0.000 0.864 276 L CB 0.287 42.346 42.059 -0.000 0.000 1.067 276 L HN 0.477 nan 8.230 nan 0.000 0.477 277 L N -0.686 120.542 121.223 0.009 0.000 2.343 277 L HA 0.366 4.710 4.340 0.008 0.000 0.278 277 L C 0.174 176.909 176.870 -0.226 0.000 0.996 277 L CA 0.159 54.954 54.840 -0.075 0.000 0.831 277 L CB 1.218 43.238 42.059 -0.065 0.000 1.232 277 L HN -0.084 nan 8.230 nan 0.000 0.413 278 D N 3.146 123.414 120.400 -0.220 0.000 2.323 278 D HA 0.144 4.789 4.640 0.008 0.000 0.218 278 D C -0.305 175.721 176.300 -0.456 0.000 0.973 278 D CA 0.918 54.725 54.000 -0.322 0.000 0.890 278 D CB 1.065 41.723 40.800 -0.236 0.000 1.011 278 D HN 0.283 nan 8.370 nan 0.000 0.499 279 V N 2.278 121.893 119.914 -0.497 0.000 2.569 279 V HA 0.195 4.320 4.120 0.008 0.000 0.301 279 V C -0.530 175.376 176.094 -0.314 0.000 1.044 279 V CA -0.952 61.003 62.300 -0.576 0.000 0.874 279 V CB 2.527 33.609 31.823 -1.234 0.000 1.002 279 V HN -0.029 nan 8.190 nan 0.000 0.424 280 L N 4.326 125.421 121.223 -0.214 0.000 2.361 280 L HA 0.580 4.925 4.340 0.008 0.000 0.278 280 L C -0.303 176.496 176.870 -0.119 0.000 1.113 280 L CA 0.723 55.490 54.840 -0.121 0.000 0.849 280 L CB 0.633 42.611 42.059 -0.135 0.000 1.155 280 L HN 0.802 nan 8.230 nan 0.000 0.452 281 D N 4.912 125.268 120.400 -0.074 0.000 2.492 281 D HA 0.540 5.185 4.640 0.008 0.000 0.248 281 D C -1.038 175.205 176.300 -0.095 0.000 1.101 281 D CA -0.305 53.704 54.000 0.014 0.000 0.840 281 D CB 1.684 42.617 40.800 0.221 0.000 1.209 281 D HN 0.429 nan 8.370 nan 0.000 0.524 282 V N 0.823 120.705 119.914 -0.054 0.000 3.130 282 V HA 0.660 4.784 4.120 0.008 0.000 0.310 282 V C -0.866 175.391 176.094 0.271 0.000 1.158 282 V CA -0.858 61.400 62.300 -0.070 0.000 1.029 282 V CB 1.738 33.353 31.823 -0.347 0.000 1.057 282 V HN 0.643 nan 8.190 nan 0.000 0.436 283 H N 1.712 120.918 119.070 0.226 0.000 2.457 283 H HA 0.441 5.002 4.556 0.008 0.000 0.335 283 H C -1.466 174.086 175.328 0.373 0.000 1.115 283 H CA -0.507 55.676 56.048 0.225 0.000 1.219 283 H CB 2.047 31.925 29.762 0.192 0.000 1.471 283 H HN 0.865 nan 8.280 nan 0.000 0.491 284 W N 5.764 127.156 121.300 0.152 0.000 2.517 284 W HA 0.211 4.875 4.660 0.008 0.000 0.301 284 W C -2.155 174.342 176.519 -0.038 0.000 1.002 284 W CA -0.703 56.731 57.345 0.148 0.000 1.415 284 W CB 0.774 30.385 29.460 0.252 0.000 1.275 284 W HN 0.647 nan 8.180 nan 0.000 0.413 285 Y N 6.543 126.710 120.300 -0.222 0.000 2.385 285 Y HA 0.285 4.839 4.550 0.008 0.000 0.341 285 Y C -1.467 173.992 175.900 -0.735 0.000 0.965 285 Y CA -2.317 55.579 58.100 -0.341 0.000 1.180 285 Y CB 0.731 39.117 38.460 -0.123 0.000 1.139 285 Y HN 0.129 nan 8.280 nan 0.000 0.502 286 P HA -0.059 nan 4.420 nan 0.000 0.264 286 P C 0.058 177.092 177.300 -0.443 0.000 1.183 286 P CA 0.254 62.920 63.100 -0.723 0.000 0.763 286 P CB 1.233 32.556 31.700 -0.629 0.000 0.807 287 E N 0.888 120.849 120.200 -0.398 0.000 2.472 287 E HA 0.096 4.450 4.350 0.008 0.000 0.196 287 E C 0.761 177.290 176.600 -0.117 0.000 1.033 287 E CA -0.185 56.090 56.400 -0.208 0.000 0.886 287 E CB 0.268 29.802 29.700 -0.276 0.000 0.944 287 E HN 0.538 nan 8.360 nan 0.000 0.492 288 A N 1.969 124.725 122.820 -0.107 0.000 2.587 288 A HA 0.037 4.362 4.320 0.008 0.000 0.235 288 A C 0.275 177.862 177.584 0.005 0.000 1.044 288 A CA 0.635 52.665 52.037 -0.012 0.000 0.754 288 A CB 0.078 19.122 19.000 0.074 0.000 0.968 288 A HN 0.067 nan 8.150 nan 0.000 0.509 289 R N 0.711 121.227 120.500 0.025 0.000 2.854 289 R HA 0.740 5.085 4.340 0.008 0.000 0.271 289 R C 0.001 176.325 176.300 0.040 0.000 0.996 289 R CA -0.107 56.012 56.100 0.032 0.000 0.961 289 R CB 2.566 32.887 30.300 0.034 0.000 1.182 289 R HN 1.003 nan 8.270 nan 0.000 0.479 290 G N -1.156 107.664 108.800 0.035 0.000 2.755 290 G HA2 0.425 4.390 3.960 0.008 0.000 0.297 290 G HA3 0.425 4.390 3.960 0.008 0.000 0.297 290 G C 0.067 174.978 174.900 0.017 0.000 1.441 290 G CA -0.182 44.937 45.100 0.031 0.000 0.964 290 G HN 0.778 nan 8.290 nan 0.000 0.540 291 G N -0.491 108.313 108.800 0.007 0.000 2.258 291 G HA2 0.232 4.197 3.960 0.008 0.000 0.274 291 G HA3 0.232 4.197 3.960 0.008 0.000 0.274 291 G C 1.618 176.523 174.900 0.008 0.000 1.021 291 G CA 1.484 46.584 45.100 0.000 0.000 0.798 291 G HN 2.760 nan 8.290 nan 0.000 0.507 292 G N -1.272 107.536 108.800 0.014 0.000 2.143 292 G HA2 0.037 4.002 3.960 0.008 0.000 0.248 292 G HA3 0.037 4.002 3.960 0.008 0.000 0.248 292 G C 0.078 174.993 174.900 0.025 0.000 0.991 292 G CA 1.366 46.477 45.100 0.019 0.000 0.689 292 G HN 2.166 nan 8.290 nan 0.000 0.522 293 E N -1.479 118.738 120.200 0.028 0.000 2.413 293 E HA 0.641 4.996 4.350 0.008 0.000 0.277 293 E C -0.180 176.442 176.600 0.036 0.000 0.958 293 E CA -1.345 55.076 56.400 0.035 0.000 0.779 293 E CB 1.323 31.043 29.700 0.034 0.000 1.278 293 E HN 0.231 nan 8.360 nan 0.000 0.456 294 R N 1.501 122.027 120.500 0.044 0.000 2.643 294 R HA 0.130 4.475 4.340 0.008 0.000 0.270 294 R C 1.344 177.648 176.300 0.007 0.000 1.061 294 R CA 0.164 56.279 56.100 0.026 0.000 1.107 294 R CB 0.387 30.714 30.300 0.046 0.000 0.999 294 R HN 0.788 nan 8.270 nan 0.000 0.460 295 I N 0.786 121.345 120.570 -0.018 0.000 3.001 295 I HA -0.007 4.168 4.170 0.008 0.000 0.268 295 I C 0.464 176.562 176.117 -0.032 0.000 1.267 295 I CA -0.173 61.126 61.300 -0.002 0.000 1.472 295 I CB -0.448 37.571 38.000 0.031 0.000 1.089 295 I HN 0.418 nan 8.210 nan 0.000 0.468 296 C N -1.442 117.775 119.300 -0.138 0.000 2.913 296 C HA 0.739 5.204 4.460 0.008 0.000 0.322 296 C C -0.314 174.577 174.990 -0.165 0.000 1.292 296 C CA -1.166 57.705 59.018 -0.246 0.000 1.649 296 C CB 1.144 28.541 27.740 -0.573 0.000 2.139 296 C HN 0.429 nan 8.230 nan 0.000 0.475 297 F N 1.276 121.253 119.950 0.047 0.000 2.347 297 F HA 0.183 4.715 4.527 0.008 0.000 0.381 297 F C 1.329 177.142 175.800 0.022 0.000 1.130 297 F CA 1.940 59.947 58.000 0.012 0.000 1.275 297 F CB -1.702 37.276 39.000 -0.037 0.000 1.857 297 F HN 2.054 nan 8.300 nan 0.000 0.781 298 G N -0.277 108.650 108.800 0.210 0.000 2.143 298 G HA2 0.134 4.099 3.960 0.008 0.000 0.248 298 G HA3 0.134 4.099 3.960 0.008 0.000 0.248 298 G C 0.429 175.387 174.900 0.098 0.000 0.991 298 G CA 0.148 45.326 45.100 0.130 0.000 0.689 298 G HN 1.987 nan 8.290 nan 0.000 0.522 299 A N -0.033 122.844 122.820 0.094 0.000 2.440 299 A HA 0.515 4.840 4.320 0.008 0.000 0.251 299 A C 0.346 177.959 177.584 0.049 0.000 1.089 299 A CA 0.596 52.670 52.037 0.061 0.000 0.779 299 A CB 0.442 19.472 19.000 0.050 0.000 1.022 299 A HN 0.552 nan 8.150 nan 0.000 0.492 300 D N 2.651 123.069 120.400 0.029 0.000 2.339 300 D HA 0.381 5.025 4.640 0.008 0.000 0.241 300 D C -1.846 174.443 176.300 -0.018 0.000 1.183 300 D CA -1.904 52.107 54.000 0.018 0.000 0.859 300 D CB 1.131 41.943 40.800 0.018 0.000 1.067 300 D HN 0.142 nan 8.370 nan 0.000 0.484 301 P HA -0.057 nan 4.420 nan 0.000 0.231 301 P C 0.993 178.216 177.300 -0.128 0.000 1.158 301 P CA 0.571 63.587 63.100 -0.140 0.000 0.763 301 P CB 0.168 31.850 31.700 -0.030 0.000 0.805 302 R N -0.508 119.973 120.500 -0.031 0.000 2.246 302 R HA 0.040 4.385 4.340 0.008 0.000 0.199 302 R C 0.644 176.935 176.300 -0.015 0.000 0.984 302 R CA 0.064 56.165 56.100 0.002 0.000 1.015 302 R CB -0.213 30.102 30.300 0.024 0.000 0.930 302 R HN 0.008 nan 8.270 nan 0.000 0.475 303 N N 1.935 120.615 118.700 -0.034 0.000 2.402 303 N HA -0.027 4.718 4.740 0.008 0.000 0.259 303 N C 1.057 176.531 175.510 -0.059 0.000 1.167 303 N CA -0.007 53.022 53.050 -0.035 0.000 0.949 303 N CB 0.591 39.065 38.487 -0.022 0.000 1.212 303 N HN 0.133 nan 8.380 nan 0.000 0.493 304 I N 2.780 123.302 120.570 -0.080 0.000 2.286 304 I HA -0.231 3.944 4.170 0.008 0.000 0.248 304 I C 1.722 177.742 176.117 -0.163 0.000 1.115 304 I CA 1.161 62.362 61.300 -0.165 0.000 1.392 304 I CB -0.712 37.136 38.000 -0.253 0.000 1.065 304 I HN 0.582 nan 8.210 nan 0.000 0.418 305 E N 0.388 120.528 120.200 -0.100 0.000 2.110 305 E HA -0.158 4.197 4.350 0.008 0.000 0.193 305 E C 2.082 178.672 176.600 -0.018 0.000 0.988 305 E CA 1.732 58.095 56.400 -0.061 0.000 0.804 305 E CB -0.128 29.549 29.700 -0.038 0.000 0.745 305 E HN 0.479 nan 8.360 nan 0.000 0.458 306 T N 1.331 115.877 114.554 -0.013 0.000 2.777 306 T HA -0.088 4.267 4.350 0.008 0.000 0.266 306 T C 1.556 176.278 174.700 0.038 0.000 1.040 306 T CA 0.985 63.093 62.100 0.014 0.000 1.141 306 T CB -0.168 68.702 68.868 0.004 0.000 0.868 306 T HN 0.098 nan 8.240 nan 0.000 0.444 307 N N 1.378 120.092 118.700 0.025 0.000 2.120 307 N HA -0.031 4.714 4.740 0.008 0.000 0.188 307 N C 1.814 177.441 175.510 0.196 0.000 1.024 307 N CA 0.984 54.099 53.050 0.109 0.000 0.852 307 N CB -0.174 38.411 38.487 0.164 0.000 1.003 307 N HN 0.438 nan 8.380 nan 0.000 0.424 308 K N 0.729 121.206 120.400 0.128 0.000 2.097 308 K HA 0.047 4.372 4.320 0.008 0.000 0.206 308 K C 2.022 178.701 176.600 0.130 0.000 1.049 308 K CA 1.103 57.476 56.287 0.143 0.000 0.933 308 K CB -0.080 32.439 32.500 0.032 0.000 0.717 308 K HN 0.126 nan 8.250 nan 0.000 0.442 309 A N 1.542 124.426 122.820 0.107 0.000 1.930 309 A HA -0.162 4.163 4.320 0.008 0.000 0.217 309 A C 2.082 179.758 177.584 0.153 0.000 1.175 309 A CA 1.235 53.349 52.037 0.128 0.000 0.627 309 A CB -0.404 18.657 19.000 0.102 0.000 0.815 309 A HN 0.218 nan 8.150 nan 0.000 0.443 310 R N -0.225 120.368 120.500 0.155 0.000 2.096 310 R HA -0.059 4.285 4.340 0.008 0.000 0.235 310 R C 1.820 178.242 176.300 0.203 0.000 1.127 310 R CA 1.459 57.679 56.100 0.200 0.000 0.968 310 R CB -0.397 30.019 30.300 0.194 0.000 0.861 310 R HN 0.520 nan 8.270 nan 0.000 0.440 311 L N 0.455 121.778 121.223 0.168 0.000 2.131 311 L HA -0.176 4.169 4.340 0.008 0.000 0.210 311 L C 2.321 179.235 176.870 0.073 0.000 1.092 311 L CA 1.007 55.925 54.840 0.130 0.000 0.759 311 L CB -0.276 41.868 42.059 0.142 0.000 0.903 311 L HN 0.254 nan 8.230 nan 0.000 0.435 312 Q N -0.593 119.232 119.800 0.043 0.000 2.354 312 Q HA 0.087 4.431 4.340 0.008 0.000 0.203 312 Q C 2.411 178.284 176.000 -0.212 0.000 0.933 312 Q CA 1.010 56.727 55.803 -0.143 0.000 0.901 312 Q CB -0.145 28.499 28.738 -0.157 0.000 1.007 312 Q HN 0.435 nan 8.270 nan 0.000 0.495 313 A N 2.171 125.044 122.820 0.088 0.000 1.958 313 A HA -0.157 4.168 4.320 0.008 0.000 0.221 313 A C -0.464 177.303 177.584 0.306 0.000 1.178 313 A CA 1.394 53.590 52.037 0.265 0.000 0.642 313 A CB -1.497 17.734 19.000 0.385 0.000 0.816 313 A HN 0.252 nan 8.150 nan 0.000 0.453 314 P HA -0.145 nan 4.420 nan 0.000 0.221 314 P C 1.248 178.621 177.300 0.122 0.000 1.145 314 P CA 1.089 64.258 63.100 0.115 0.000 0.795 314 P CB -0.127 31.536 31.700 -0.062 0.000 0.775 315 R N -1.360 119.092 120.500 -0.079 0.000 2.193 315 R HA -0.049 4.295 4.340 0.008 0.000 0.229 315 R C 1.867 177.978 176.300 -0.315 0.000 1.110 315 R CA 1.383 57.223 56.100 -0.434 0.000 0.988 315 R CB -1.071 28.781 30.300 -0.746 0.000 0.871 315 R HN 0.191 nan 8.270 nan 0.000 0.458 316 T N 1.317 115.913 114.554 0.070 0.000 2.929 316 T HA -0.046 4.309 4.350 0.008 0.000 0.271 316 T C 1.663 176.369 174.700 0.009 0.000 1.085 316 T CA 0.822 63.014 62.100 0.153 0.000 1.125 316 T CB -0.025 69.048 68.868 0.343 0.000 0.874 316 T HN 0.180 nan 8.240 nan 0.000 0.494 317 L N -0.010 121.214 121.223 0.002 0.000 2.217 317 L HA 0.034 4.378 4.340 0.008 0.000 0.211 317 L C 2.416 179.240 176.870 -0.076 0.000 1.107 317 L CA 0.942 55.746 54.840 -0.060 0.000 0.783 317 L CB -0.231 41.848 42.059 0.033 0.000 0.919 317 L HN 0.604 nan 8.230 nan 0.000 0.442 318 W N -2.681 118.482 121.300 -0.227 0.000 2.576 318 W HA 0.264 4.929 4.660 0.008 0.000 0.236 318 W C -0.159 176.271 176.519 -0.147 0.000 0.989 318 W CA -0.277 56.846 57.345 -0.369 0.000 1.254 318 W CB -0.130 28.867 29.460 -0.772 0.000 0.857 318 W HN -0.120 nan 8.180 nan 0.000 0.662 319 D N 3.939 123.677 120.400 -1.104 0.000 2.339 319 D HA 0.250 4.895 4.640 0.008 0.000 0.241 319 D C -1.689 174.386 176.300 -0.375 0.000 1.183 319 D CA -2.193 51.193 54.000 -1.023 0.000 0.859 319 D CB 1.968 41.828 40.800 -1.567 0.000 1.067 319 D HN -0.224 nan 8.370 nan 0.000 0.484 320 P HA -0.092 nan 4.420 nan 0.000 0.222 320 P C 1.076 178.325 177.300 -0.085 0.000 1.147 320 P CA 1.150 64.198 63.100 -0.087 0.000 0.790 320 P CB 0.134 31.821 31.700 -0.022 0.000 0.780 321 T N -6.036 108.461 114.554 -0.094 0.000 3.100 321 T HA -0.030 4.325 4.350 0.008 0.000 0.253 321 T C 0.308 174.988 174.700 -0.034 0.000 1.118 321 T CA -0.090 61.977 62.100 -0.055 0.000 1.058 321 T CB -0.787 68.064 68.868 -0.028 0.000 0.953 321 T HN -0.066 nan 8.240 nan 0.000 0.515 322 Y N 1.945 122.127 120.300 -0.196 0.000 2.326 322 Y HA 0.567 5.122 4.550 0.008 0.000 0.337 322 Y C -0.741 175.083 175.900 -0.127 0.000 1.023 322 Y CA -2.329 55.670 58.100 -0.167 0.000 1.143 322 Y CB 0.576 38.901 38.460 -0.227 0.000 1.183 322 Y HN 0.074 nan 8.280 nan 0.000 0.485 323 I N 7.174 127.268 120.570 -0.793 0.000 2.420 323 I HA 0.164 4.338 4.170 0.008 0.000 0.282 323 I C -0.128 175.509 176.117 -0.801 0.000 1.019 323 I CA -0.842 60.102 61.300 -0.592 0.000 1.130 323 I CB 1.080 38.877 38.000 -0.338 0.000 1.262 323 I HN 0.711 nan 8.210 nan 0.000 0.454 324 E N 4.127 123.956 120.200 -0.618 0.000 2.369 324 E HA 0.128 4.482 4.350 0.008 0.000 0.255 324 E C -0.592 175.889 176.600 -0.199 0.000 1.172 324 E CA -0.594 55.601 56.400 -0.342 0.000 0.932 324 E CB 1.145 30.833 29.700 -0.020 0.000 1.040 324 E HN 0.333 nan 8.360 nan 0.000 0.454 325 D N 1.068 121.410 120.400 -0.097 0.000 2.468 325 D HA 0.173 4.818 4.640 0.008 0.000 0.218 325 D C -1.327 174.953 176.300 -0.033 0.000 1.155 325 D CA -0.027 53.936 54.000 -0.062 0.000 0.924 325 D CB -0.090 40.694 40.800 -0.026 0.000 1.029 325 D HN 0.552 nan 8.370 nan 0.000 0.515 326 S N 2.935 118.608 115.700 -0.046 0.000 2.615 326 S HA 0.209 4.684 4.470 0.008 0.000 0.268 326 S C 0.960 175.582 174.600 0.037 0.000 1.146 326 S CA -1.017 57.173 58.200 -0.017 0.000 0.818 326 S CB 0.056 63.169 63.200 -0.145 0.000 1.111 326 S HN 0.415 nan 8.310 nan 0.000 0.465 327 W N 0.873 122.201 121.300 0.047 0.000 2.425 327 W HA 0.075 4.740 4.660 0.008 0.000 0.277 327 W C 1.145 177.735 176.519 0.119 0.000 1.231 327 W CA 0.836 58.281 57.345 0.167 0.000 1.248 327 W CB -1.087 28.456 29.460 0.138 0.000 1.117 327 W HN 0.601 nan 8.180 nan 0.000 0.568 328 I N 1.764 121.891 120.570 -0.737 0.000 2.286 328 I HA -0.084 4.091 4.170 0.008 0.000 0.245 328 I C 2.920 178.816 176.117 -0.368 0.000 1.104 328 I CA 1.730 62.520 61.300 -0.851 0.000 1.397 328 I CB -1.218 36.118 38.000 -1.106 0.000 1.072 328 I HN 0.014 nan 8.210 nan 0.000 0.417 329 G N -0.035 108.605 108.800 -0.268 0.000 2.422 329 G HA2 -0.274 3.691 3.960 0.008 0.000 0.218 329 G HA3 -0.274 3.691 3.960 0.008 0.000 0.218 329 G C 1.580 176.378 174.900 -0.171 0.000 1.140 329 G CA 0.562 45.545 45.100 -0.194 0.000 0.775 329 G HN 0.391 nan 8.290 nan 0.000 0.545 330 Q N -1.175 118.538 119.800 -0.144 0.000 2.062 330 Q HA -0.032 4.313 4.340 0.008 0.000 0.196 330 Q C 1.953 177.769 176.000 -0.307 0.000 0.967 330 Q CA 1.058 56.700 55.803 -0.267 0.000 0.832 330 Q CB -0.088 28.447 28.738 -0.338 0.000 0.899 330 Q HN 0.650 nan 8.270 nan 0.000 0.442 331 W N -0.249 121.062 121.300 0.017 0.000 3.107 331 W HA 0.228 4.893 4.660 0.009 0.000 0.293 331 W C 0.553 177.109 176.519 0.061 0.000 1.239 331 W CA -0.376 57.009 57.345 0.068 0.000 1.653 331 W CB 0.972 30.528 29.460 0.161 0.000 1.068 331 W HN -0.142 nan 8.180 nan 0.000 0.615 332 K N 0.778 121.267 120.400 0.147 0.000 2.861 332 K HA 0.211 4.535 4.320 0.008 0.000 0.210 332 K C 0.737 177.377 176.600 0.067 0.000 1.112 332 K CA -0.182 56.178 56.287 0.122 0.000 1.076 332 K CB 0.317 32.670 32.500 -0.246 0.000 0.853 332 K HN 0.190 nan 8.250 nan 0.000 0.463 333 K N 0.671 121.077 120.400 0.010 0.000 2.211 333 K HA -0.126 4.198 4.320 0.008 0.000 0.204 333 K C 0.763 177.323 176.600 -0.066 0.000 1.047 333 K CA 1.168 57.428 56.287 -0.045 0.000 0.935 333 K CB 0.173 32.630 32.500 -0.072 0.000 0.728 333 K HN 0.128 nan 8.250 nan 0.000 0.452 334 D N -0.150 120.186 120.400 -0.108 0.000 2.350 334 D HA -0.106 4.539 4.640 0.008 0.000 0.216 334 D C 0.662 176.644 176.300 -0.530 0.000 0.968 334 D CA 1.023 54.827 54.000 -0.327 0.000 0.894 334 D CB 0.067 40.595 40.800 -0.454 0.000 0.909 334 D HN 0.194 nan 8.370 nan 0.000 0.520 335 F N -0.030 119.873 119.950 -0.078 0.000 2.654 335 F HA 0.286 4.817 4.527 0.008 0.000 0.303 335 F C 0.620 176.419 175.800 -0.003 0.000 1.099 335 F CA -0.169 57.773 58.000 -0.096 0.000 1.270 335 F CB 0.424 39.455 39.000 0.052 0.000 1.024 335 F HN -0.276 nan 8.300 nan 0.000 0.548 336 L N 1.809 123.077 121.223 0.076 0.000 2.342 336 L HA 0.512 4.857 4.340 0.008 0.000 0.271 336 L C -2.252 174.615 176.870 -0.006 0.000 1.008 336 L CA -2.222 52.644 54.840 0.043 0.000 0.818 336 L CB 1.846 43.905 42.059 -0.000 0.000 1.296 336 L HN -0.245 nan 8.230 nan 0.000 0.427 337 P HA 0.048 nan 4.420 nan 0.000 0.271 337 P C 0.592 177.902 177.300 0.018 0.000 1.218 337 P CA -0.283 62.801 63.100 -0.026 0.000 0.780 337 P CB 1.542 33.193 31.700 -0.083 0.000 0.901 338 I N 2.519 123.076 120.570 -0.022 0.000 2.252 338 I HA -0.196 3.979 4.170 0.008 0.000 0.245 338 I C 2.166 178.294 176.117 0.018 0.000 1.102 338 I CA 1.312 62.617 61.300 0.007 0.000 1.385 338 I CB -0.619 37.213 38.000 -0.281 0.000 1.064 338 I HN 0.282 nan 8.210 nan 0.000 0.414 339 L N 0.515 121.701 121.223 -0.062 0.000 2.027 339 L HA -0.103 4.242 4.340 0.008 0.000 0.206 339 L C -0.234 176.678 176.870 0.070 0.000 1.074 339 L CA 1.276 56.108 54.840 -0.013 0.000 0.745 339 L CB -2.118 39.921 42.059 -0.034 0.000 0.898 339 L HN 0.183 nan 8.230 nan 0.000 0.433 340 P HA -0.116 nan 4.420 nan 0.000 0.218 340 P C 0.923 178.313 177.300 0.151 0.000 1.149 340 P CA 1.337 64.511 63.100 0.124 0.000 0.817 340 P CB -0.036 31.731 31.700 0.111 0.000 0.785 341 N N -1.175 117.631 118.700 0.176 0.000 2.142 341 N HA -0.068 4.677 4.740 0.008 0.000 0.186 341 N C 1.575 177.339 175.510 0.424 0.000 1.023 341 N CA 0.881 54.090 53.050 0.266 0.000 0.852 341 N CB -0.686 37.959 38.487 0.263 0.000 0.998 341 N HN 0.068 nan 8.380 nan 0.000 0.424 342 L N 0.135 121.574 121.223 0.360 0.000 2.056 342 L HA -0.093 4.251 4.340 0.008 0.000 0.207 342 L C 1.879 178.851 176.870 0.169 0.000 1.078 342 L CA 0.832 55.823 54.840 0.252 0.000 0.749 342 L CB -0.369 41.727 42.059 0.062 0.000 0.901 342 L HN 0.210 nan 8.230 nan 0.000 0.433 343 L N -0.422 120.885 121.223 0.140 0.000 2.093 343 L HA -0.222 4.123 4.340 0.008 0.000 0.208 343 L C 2.192 179.143 176.870 0.134 0.000 1.085 343 L CA 1.333 56.239 54.840 0.110 0.000 0.755 343 L CB -0.536 41.588 42.059 0.108 0.000 0.904 343 L HN 0.297 nan 8.230 nan 0.000 0.435 344 D N -0.426 120.076 120.400 0.169 0.000 2.117 344 D HA -0.176 4.469 4.640 0.008 0.000 0.197 344 D C 2.204 178.631 176.300 0.211 0.000 0.987 344 D CA 1.450 55.549 54.000 0.164 0.000 0.829 344 D CB 0.187 41.083 40.800 0.161 0.000 0.961 344 D HN 0.074 nan 8.370 nan 0.000 0.460 345 S N -0.627 115.262 115.700 0.315 0.000 2.368 345 S HA -0.095 4.380 4.470 0.008 0.000 0.225 345 S C 2.055 176.846 174.600 0.319 0.000 1.030 345 S CA 0.693 59.147 58.200 0.424 0.000 0.999 345 S CB -0.273 63.233 63.200 0.509 0.000 0.844 345 S HN 0.338 nan 8.310 nan 0.000 0.459 346 I N 1.251 121.937 120.570 0.194 0.000 2.226 346 I HA -0.198 3.977 4.170 0.008 0.000 0.245 346 I C 2.662 178.853 176.117 0.123 0.000 1.100 346 I CA 1.304 62.683 61.300 0.132 0.000 1.374 346 I CB -0.271 37.755 38.000 0.043 0.000 1.057 346 I HN 0.354 nan 8.210 nan 0.000 0.413 347 E N 1.099 121.357 120.200 0.096 0.000 2.153 347 E HA -0.238 4.117 4.350 0.008 0.000 0.194 347 E C 2.067 178.683 176.600 0.026 0.000 0.988 347 E CA 1.223 57.657 56.400 0.058 0.000 0.811 347 E CB 0.182 29.913 29.700 0.050 0.000 0.746 347 E HN 0.415 nan 8.360 nan 0.000 0.466 348 K N -1.064 119.343 120.400 0.010 0.000 2.137 348 K HA -0.060 4.264 4.320 0.008 0.000 0.202 348 K C 1.395 177.792 176.600 -0.339 0.000 1.052 348 K CA 1.010 57.183 56.287 -0.190 0.000 0.961 348 K CB 0.147 32.479 32.500 -0.280 0.000 0.741 348 K HN 0.213 nan 8.250 nan 0.000 0.452 349 Y N -2.094 118.275 120.300 0.116 0.000 2.462 349 Y HA 0.148 4.702 4.550 0.008 0.000 0.253 349 Y C 0.131 176.095 175.900 0.108 0.000 1.095 349 Y CA -0.212 57.948 58.100 0.100 0.000 1.283 349 Y CB 0.805 39.337 38.460 0.120 0.000 1.138 349 Y HN -0.035 nan 8.280 nan 0.000 0.522 350 Y N 1.047 121.407 120.300 0.099 0.000 2.713 350 Y HA 0.285 4.839 4.550 0.008 0.000 0.276 350 Y C -2.993 172.903 175.900 -0.006 0.000 1.047 350 Y CA -2.642 55.471 58.100 0.021 0.000 1.215 350 Y CB 0.798 39.249 38.460 -0.014 0.000 1.134 350 Y HN -0.119 nan 8.280 nan 0.000 0.577 351 P HA 0.089 nan 4.420 nan 0.000 0.264 351 P C 0.726 178.040 177.300 0.023 0.000 1.183 351 P CA 2.654 65.809 63.100 0.091 0.000 0.763 351 P CB 0.772 32.516 31.700 0.072 0.000 0.807 352 G N 1.317 110.081 108.800 -0.060 0.000 2.213 352 G HA2 -0.211 3.754 3.960 0.008 0.000 0.236 352 G HA3 -0.211 3.754 3.960 0.008 0.000 0.236 352 G C 0.304 175.053 174.900 -0.252 0.000 0.991 352 G CA 0.020 45.044 45.100 -0.127 0.000 0.629 352 G HN 0.603 nan 8.290 nan 0.000 0.517 353 T N 2.408 116.764 114.554 -0.330 0.000 2.901 353 T HA 0.477 4.832 4.350 0.008 0.000 0.301 353 T C 0.675 175.196 174.700 -0.298 0.000 1.012 353 T CA 0.311 62.158 62.100 -0.420 0.000 1.135 353 T CB 1.328 69.917 68.868 -0.464 0.000 0.936 353 T HN 0.444 nan 8.240 nan 0.000 0.539 354 K N 1.234 121.416 120.400 -0.363 0.000 2.098 354 K HA 0.612 4.937 4.320 0.008 0.000 0.244 354 K C -0.699 175.762 176.600 -0.233 0.000 1.014 354 K CA -0.876 55.212 56.287 -0.332 0.000 0.917 354 K CB 0.602 32.736 32.500 -0.609 0.000 1.072 354 K HN 0.250 nan 8.250 nan 0.000 0.477 355 L N 0.550 121.694 121.223 -0.131 0.000 2.362 355 L HA 0.627 4.972 4.340 0.008 0.000 0.275 355 L C -1.596 175.232 176.870 -0.070 0.000 0.998 355 L CA -0.173 54.601 54.840 -0.110 0.000 0.820 355 L CB 1.663 43.666 42.059 -0.094 0.000 1.270 355 L HN 0.754 nan 8.230 nan 0.000 0.415 356 A N 5.380 128.163 122.820 -0.063 0.000 2.414 356 A HA 0.817 5.142 4.320 0.008 0.000 0.306 356 A C -1.351 176.214 177.584 -0.031 0.000 1.054 356 A CA -0.509 51.520 52.037 -0.014 0.000 0.724 356 A CB 1.332 20.456 19.000 0.207 0.000 1.267 356 A HN 0.500 nan 8.150 nan 0.000 0.418 357 I N 3.421 123.932 120.570 -0.098 0.000 2.412 357 I HA 0.179 4.354 4.170 0.008 0.000 0.279 357 I C 1.423 177.659 176.117 0.198 0.000 1.063 357 I CA -0.024 61.294 61.300 0.029 0.000 1.193 357 I CB 0.068 37.987 38.000 -0.135 0.000 1.370 357 I HN 0.811 nan 8.210 nan 0.000 0.479 358 T N 1.147 115.859 114.554 0.263 0.000 3.113 358 T HA 0.203 4.558 4.350 0.008 0.000 0.256 358 T C 0.554 175.314 174.700 0.100 0.000 1.131 358 T CA 0.429 62.664 62.100 0.225 0.000 1.074 358 T CB 0.278 69.299 68.868 0.255 0.000 0.944 358 T HN 0.530 nan 8.240 nan 0.000 0.516 359 E N 0.234 120.446 120.200 0.020 0.000 2.321 359 E HA 0.540 4.895 4.350 0.008 0.000 0.278 359 E C -1.793 174.710 176.600 -0.162 0.000 0.902 359 E CA -1.155 55.121 56.400 -0.207 0.000 0.758 359 E CB 2.311 31.595 29.700 -0.693 0.000 1.213 359 E HN 0.521 nan 8.360 nan 0.000 0.426 360 Y N -0.231 119.919 120.300 -0.250 0.000 2.662 360 Y HA 0.673 5.228 4.550 0.008 0.000 0.334 360 Y C -2.061 173.883 175.900 0.074 0.000 1.185 360 Y CA -1.122 56.839 58.100 -0.231 0.000 1.074 360 Y CB 1.730 40.369 38.460 0.299 0.000 1.330 360 Y HN 0.378 nan 8.280 nan 0.000 0.458 361 D N 0.968 121.557 120.400 0.315 0.000 2.614 361 D HA 0.203 4.848 4.640 0.008 0.000 0.203 361 D C -1.677 174.842 176.300 0.365 0.000 1.312 361 D CA -0.490 53.803 54.000 0.489 0.000 0.889 361 D CB 0.725 41.743 40.800 0.363 0.000 1.615 361 D HN 0.599 nan 8.370 nan 0.000 0.567 362 Y N 2.674 123.208 120.300 0.390 0.000 2.466 362 Y HA 0.441 4.996 4.550 0.008 0.000 0.272 362 Y C 1.702 177.706 175.900 0.174 0.000 1.169 362 Y CA 0.847 59.093 58.100 0.242 0.000 1.285 362 Y CB 0.297 38.901 38.460 0.239 0.000 1.078 362 Y HN 0.716 nan 8.280 nan 0.000 0.523 363 G N -0.230 108.739 108.800 0.282 0.000 2.750 363 G HA2 0.016 3.981 3.960 0.008 0.000 0.228 363 G HA3 0.016 3.981 3.960 0.008 0.000 0.228 363 G C 0.785 175.823 174.900 0.230 0.000 1.367 363 G CA -0.250 44.974 45.100 0.206 0.000 0.871 363 G HN 1.048 nan 8.290 nan 0.000 0.560 364 G N -1.316 107.594 108.800 0.183 0.000 2.321 364 G HA2 0.104 4.069 3.960 0.008 0.000 0.287 364 G HA3 0.104 4.069 3.960 0.008 0.000 0.287 364 G C 2.059 177.103 174.900 0.240 0.000 1.018 364 G CA 1.359 46.573 45.100 0.191 0.000 0.855 364 G HN 2.462 nan 8.290 nan 0.000 0.507 365 G N 0.948 109.892 108.800 0.241 0.000 2.485 365 G HA2 -0.220 3.745 3.960 0.008 0.000 0.221 365 G HA3 -0.220 3.745 3.960 0.008 0.000 0.221 365 G C 1.301 176.347 174.900 0.244 0.000 1.115 365 G CA 1.425 46.665 45.100 0.234 0.000 0.751 365 G HN 1.119 nan 8.290 nan 0.000 0.567 366 N N -1.053 117.806 118.700 0.265 0.000 2.273 366 N HA 0.057 4.801 4.740 0.008 0.000 0.231 366 N C -0.221 175.538 175.510 0.416 0.000 1.134 366 N CA -0.393 52.846 53.050 0.315 0.000 0.856 366 N CB -0.275 38.342 38.487 0.216 0.000 1.068 366 N HN 0.406 nan 8.380 nan 0.000 0.510 367 H N -0.111 119.065 119.070 0.177 0.000 2.690 367 H HA 0.233 4.793 4.556 0.008 0.000 0.368 367 H C 0.518 175.536 175.328 -0.516 0.000 1.150 367 H CA -0.730 55.259 56.048 -0.098 0.000 1.174 367 H CB 2.433 32.195 29.762 0.000 0.000 1.684 367 H HN -0.087 nan 8.280 nan 0.000 0.538 368 I N 3.305 123.049 120.570 -1.376 0.000 2.248 368 I HA -0.275 3.900 4.170 0.008 0.000 0.248 368 I C 2.295 178.235 176.117 -0.295 0.000 1.107 368 I CA 2.559 63.212 61.300 -1.078 0.000 1.373 368 I CB -0.447 37.087 38.000 -0.778 0.000 1.055 368 I HN 0.799 nan 8.210 nan 0.000 0.418 369 T N -2.460 112.099 114.554 0.008 0.000 2.915 369 T HA -0.008 4.347 4.350 0.008 0.000 0.269 369 T C 2.016 176.834 174.700 0.196 0.000 1.071 369 T CA 0.839 63.053 62.100 0.190 0.000 1.132 369 T CB -1.368 67.700 68.868 0.333 0.000 0.878 369 T HN 0.419 nan 8.240 nan 0.000 0.479 370 G N 0.949 109.872 108.800 0.204 0.000 2.421 370 G HA2 0.195 4.160 3.960 0.008 0.000 0.217 370 G HA3 0.195 4.160 3.960 0.008 0.000 0.217 370 G C 1.607 176.621 174.900 0.191 0.000 1.143 370 G CA 0.459 45.688 45.100 0.215 0.000 0.784 370 G HN 0.619 nan 8.290 nan 0.000 0.541 371 G N 1.012 109.937 108.800 0.207 0.000 2.394 371 G HA2 -0.086 3.878 3.960 0.008 0.000 0.215 371 G HA3 -0.086 3.878 3.960 0.008 0.000 0.215 371 G C 1.738 176.887 174.900 0.415 0.000 1.165 371 G CA 0.606 45.889 45.100 0.304 0.000 0.784 371 G HN 0.410 nan 8.290 nan 0.000 0.535 372 I N 1.351 122.108 120.570 0.312 0.000 2.252 372 I HA -0.133 4.042 4.170 0.008 0.000 0.245 372 I C 3.277 179.468 176.117 0.124 0.000 1.102 372 I CA 0.932 62.343 61.300 0.185 0.000 1.385 372 I CB -0.181 37.869 38.000 0.083 0.000 1.064 372 I HN 0.238 nan 8.210 nan 0.000 0.414 373 A N 0.216 123.101 122.820 0.109 0.000 1.933 373 A HA -0.286 4.039 4.320 0.008 0.000 0.218 373 A C 2.231 179.766 177.584 -0.081 0.000 1.175 373 A CA 1.922 53.971 52.037 0.021 0.000 0.628 373 A CB -0.598 18.462 19.000 0.101 0.000 0.814 373 A HN 0.420 nan 8.150 nan 0.000 0.444 374 Q N 0.053 119.868 119.800 0.024 0.000 2.084 374 Q HA -0.044 4.301 4.340 0.008 0.000 0.202 374 Q C 2.010 177.984 176.000 -0.042 0.000 0.978 374 Q CA 2.280 58.077 55.803 -0.009 0.000 0.844 374 Q CB -0.636 28.126 28.738 0.039 0.000 0.898 374 Q HN 0.540 nan 8.270 nan 0.000 0.426 375 A N 0.096 122.976 122.820 0.100 0.000 1.933 375 A HA -0.181 4.144 4.320 0.008 0.000 0.218 375 A C 1.948 179.546 177.584 0.024 0.000 1.175 375 A CA 1.749 53.903 52.037 0.195 0.000 0.628 375 A CB -0.856 18.311 19.000 0.277 0.000 0.814 375 A HN 0.523 nan 8.150 nan 0.000 0.444 376 D N -0.368 120.015 120.400 -0.028 0.000 2.084 376 D HA -0.111 4.534 4.640 0.008 0.000 0.196 376 D C 1.942 178.041 176.300 -0.335 0.000 0.985 376 D CA 1.481 55.453 54.000 -0.047 0.000 0.826 376 D CB -0.187 40.620 40.800 0.012 0.000 0.978 376 D HN 0.123 nan 8.370 nan 0.000 0.456 377 V N 0.690 120.313 119.914 -0.485 0.000 2.332 377 V HA -0.237 3.888 4.120 0.008 0.000 0.248 377 V C 2.656 178.098 176.094 -1.087 0.000 1.055 377 V CA 1.266 63.056 62.300 -0.850 0.000 1.038 377 V CB -0.463 30.754 31.823 -1.010 0.000 0.651 377 V HN 0.296 nan 8.190 nan 0.000 0.450 378 L N 0.130 120.864 121.223 -0.814 0.000 2.141 378 L HA -0.054 4.291 4.340 0.008 0.000 0.209 378 L C 2.603 178.976 176.870 -0.829 0.000 1.094 378 L CA 1.549 55.907 54.840 -0.803 0.000 0.763 378 L CB -1.061 40.485 42.059 -0.855 0.000 0.908 378 L HN 0.471 nan 8.230 nan 0.000 0.437 379 G N 0.292 108.527 108.800 -0.941 0.000 2.408 379 G HA2 -0.179 3.786 3.960 0.008 0.000 0.217 379 G HA3 -0.179 3.786 3.960 0.008 0.000 0.217 379 G C 1.591 175.916 174.900 -0.959 0.000 1.150 379 G CA 0.479 44.776 45.100 -1.338 0.000 0.776 379 G HN 0.256 nan 8.290 nan 0.000 0.542 380 I N 0.019 120.188 120.570 -0.669 0.000 2.202 380 I HA -0.087 4.087 4.170 0.008 0.000 0.242 380 I C 2.404 178.581 176.117 0.100 0.000 1.091 380 I CA 0.627 61.841 61.300 -0.143 0.000 1.368 380 I CB -0.226 37.682 38.000 -0.153 0.000 1.058 380 I HN -0.001 nan 8.210 nan 0.000 0.410 381 F N 1.210 121.044 119.950 -0.194 0.000 2.126 381 F HA -0.144 4.388 4.527 0.009 0.000 0.299 381 F C 2.539 178.258 175.800 -0.135 0.000 1.096 381 F CA 1.249 59.148 58.000 -0.168 0.000 1.255 381 F CB -1.784 37.044 39.000 -0.287 0.000 0.997 381 F HN 0.056 nan 8.300 nan 0.000 0.479 382 G N -0.746 108.054 108.800 0.000 0.000 2.404 382 G HA2 -0.272 3.693 3.960 0.008 0.000 0.215 382 G HA3 -0.272 3.693 3.960 0.008 0.000 0.215 382 G C 1.800 176.714 174.900 0.023 0.000 1.174 382 G CA 0.784 45.881 45.100 -0.005 0.000 0.780 382 G HN 0.314 nan 8.290 nan 0.000 0.537 383 K N -0.654 119.750 120.400 0.007 0.000 2.097 383 K HA -0.035 4.290 4.320 0.008 0.000 0.205 383 K C 1.715 178.144 176.600 -0.286 0.000 1.050 383 K CA 0.847 57.066 56.287 -0.113 0.000 0.938 383 K CB -0.200 32.225 32.500 -0.125 0.000 0.718 383 K HN 0.444 nan 8.250 nan 0.000 0.442 384 Y N -0.483 119.831 120.300 0.023 0.000 2.461 384 Y HA 0.195 4.750 4.550 0.008 0.000 0.277 384 Y C 1.149 177.067 175.900 0.029 0.000 1.182 384 Y CA 0.399 58.523 58.100 0.041 0.000 1.276 384 Y CB 0.994 39.498 38.460 0.074 0.000 1.087 384 Y HN 0.338 nan 8.280 nan 0.000 0.519 385 G N 0.041 108.891 108.800 0.083 0.000 2.132 385 G HA2 -0.262 3.703 3.960 0.008 0.000 0.234 385 G HA3 -0.262 3.703 3.960 0.008 0.000 0.234 385 G C -0.061 174.862 174.900 0.039 0.000 0.989 385 G CA 0.003 45.133 45.100 0.050 0.000 0.676 385 G HN 0.095 nan 8.290 nan 0.000 0.522 386 V N 0.401 120.324 119.914 0.015 0.000 2.763 386 V HA 0.190 4.315 4.120 0.008 0.000 0.306 386 V C 1.454 177.528 176.094 -0.033 0.000 1.059 386 V CA 0.831 63.081 62.300 -0.083 0.000 1.138 386 V CB 1.011 32.645 31.823 -0.315 0.000 0.940 386 V HN 0.384 nan 8.190 nan 0.000 0.489 387 Y N 5.119 125.330 120.300 -0.148 0.000 2.301 387 Y HA 0.356 4.911 4.550 0.008 0.000 0.295 387 Y C 0.454 176.321 175.900 -0.054 0.000 1.119 387 Y CA 0.932 58.979 58.100 -0.088 0.000 1.162 387 Y CB 0.447 38.852 38.460 -0.092 0.000 1.046 387 Y HN 0.468 nan 8.280 nan 0.000 0.538 388 L N 0.273 121.396 121.223 -0.168 0.000 2.506 388 L HA 0.758 5.103 4.340 0.008 0.000 0.257 388 L C -1.870 174.913 176.870 -0.144 0.000 0.964 388 L CA -0.620 54.087 54.840 -0.221 0.000 0.836 388 L CB 2.004 43.911 42.059 -0.253 0.000 1.384 388 L HN -0.019 nan 8.230 nan 0.000 0.410 389 A N 1.419 124.193 122.820 -0.076 0.000 2.520 389 A HA 0.819 5.144 4.320 0.008 0.000 0.298 389 A C -1.055 176.685 177.584 0.261 0.000 1.051 389 A CA -0.127 51.947 52.037 0.062 0.000 0.690 389 A CB 1.964 20.936 19.000 -0.047 0.000 1.281 389 A HN 0.642 nan 8.150 nan 0.000 0.402 390 T N -0.435 114.337 114.554 0.363 0.000 2.965 390 T HA 0.533 4.888 4.350 0.008 0.000 0.306 390 T C -0.583 174.207 174.700 0.149 0.000 0.991 390 T CA -0.328 61.935 62.100 0.273 0.000 1.001 390 T CB 0.479 69.451 68.868 0.173 0.000 0.984 390 T HN 1.032 nan 8.240 nan 0.000 0.446 391 F N 4.033 123.891 119.950 -0.153 0.000 2.563 391 F HA 0.446 4.978 4.527 0.008 0.000 0.363 391 F C -0.018 175.678 175.800 -0.173 0.000 1.123 391 F CA -0.820 56.828 58.000 -0.586 0.000 1.307 391 F CB 0.514 39.322 39.000 -0.321 0.000 1.115 391 F HN 0.740 nan 8.300 nan 0.000 0.592 392 W N 8.160 128.764 121.300 -1.159 0.000 2.318 392 W HA 0.573 5.238 4.660 0.008 0.000 0.315 392 W C -0.771 175.082 176.519 -1.110 0.000 1.033 392 W CA -0.285 56.618 57.345 -0.736 0.000 1.275 392 W CB 0.927 30.234 29.460 -0.255 0.000 1.250 392 W HN 0.930 nan 8.180 nan 0.000 0.421 393 G N 4.343 112.499 108.800 -1.075 0.000 2.358 393 G HA2 0.182 4.147 3.960 0.008 0.000 0.301 393 G HA3 0.182 4.147 3.960 0.008 0.000 0.301 393 G C -1.465 173.365 174.900 -0.117 0.000 1.539 393 G CA -0.794 44.018 45.100 -0.480 0.000 0.893 393 G HN 0.441 nan 8.290 nan 0.000 0.636 394 D N -0.376 120.031 120.400 0.013 0.000 2.506 394 D HA 0.602 5.246 4.640 0.008 0.000 0.272 394 D C 1.555 177.912 176.300 0.095 0.000 1.214 394 D CA 0.159 54.174 54.000 0.025 0.000 1.067 394 D CB 0.969 41.770 40.800 0.003 0.000 1.117 394 D HN 0.897 nan 8.370 nan 0.000 0.578 395 A N -0.517 122.331 122.820 0.047 0.000 2.225 395 A HA -0.053 4.272 4.320 0.008 0.000 0.215 395 A C 1.828 179.433 177.584 0.034 0.000 1.164 395 A CA 1.439 53.496 52.037 0.034 0.000 0.710 395 A CB -1.148 17.857 19.000 0.009 0.000 0.780 395 A HN 0.562 nan 8.150 nan 0.000 0.473 396 S N -0.123 115.611 115.700 0.057 0.000 2.562 396 S HA 0.005 4.480 4.470 0.008 0.000 0.221 396 S C 0.565 175.210 174.600 0.076 0.000 0.975 396 S CA -0.011 58.224 58.200 0.058 0.000 0.918 396 S CB -0.361 62.881 63.200 0.071 0.000 0.772 396 S HN 0.505 nan 8.310 nan 0.000 0.531 397 N N 4.076 122.834 118.700 0.096 0.000 3.245 397 N HA 0.091 4.836 4.740 0.008 0.000 0.296 397 N C 0.704 176.219 175.510 0.008 0.000 1.254 397 N CA 0.041 53.154 53.050 0.105 0.000 1.190 397 N CB 0.238 38.831 38.487 0.177 0.000 1.460 397 N HN 0.627 nan 8.380 nan 0.000 0.538 398 N N 0.623 119.308 118.700 -0.024 0.000 2.149 398 N HA -0.227 4.517 4.740 0.008 0.000 0.188 398 N C 1.049 176.388 175.510 -0.285 0.000 1.019 398 N CA 1.388 54.341 53.050 -0.162 0.000 0.857 398 N CB -0.428 37.932 38.487 -0.211 0.000 0.997 398 N HN 0.386 nan 8.380 nan 0.000 0.426 399 Y N 1.586 121.807 120.300 -0.132 0.000 2.337 399 Y HA 0.029 4.584 4.550 0.008 0.000 0.293 399 Y C 2.727 178.475 175.900 -0.254 0.000 1.123 399 Y CA 1.367 59.327 58.100 -0.235 0.000 1.201 399 Y CB -0.465 37.931 38.460 -0.107 0.000 1.011 399 Y HN 0.081 nan 8.280 nan 0.000 0.545 400 T N -0.235 114.294 114.554 -0.041 0.000 2.746 400 T HA -0.200 4.155 4.350 0.008 0.000 0.267 400 T C 1.615 176.172 174.700 -0.238 0.000 1.039 400 T CA 1.789 63.779 62.100 -0.184 0.000 1.142 400 T CB -0.243 68.371 68.868 -0.423 0.000 0.866 400 T HN 0.416 nan 8.240 nan 0.000 0.444 401 E N 1.128 121.195 120.200 -0.222 0.000 2.110 401 E HA -0.059 4.296 4.350 0.008 0.000 0.193 401 E C 2.540 179.025 176.600 -0.193 0.000 0.988 401 E CA 0.949 57.240 56.400 -0.182 0.000 0.804 401 E CB -0.233 29.380 29.700 -0.146 0.000 0.745 401 E HN 0.496 nan 8.360 nan 0.000 0.458 402 A N 1.183 123.802 122.820 -0.336 0.000 1.933 402 A HA -0.086 4.238 4.320 0.008 0.000 0.218 402 A C 2.440 179.867 177.584 -0.262 0.000 1.175 402 A CA 1.583 53.333 52.037 -0.478 0.000 0.628 402 A CB -1.085 17.246 19.000 -1.116 0.000 0.814 402 A HN 0.362 nan 8.150 nan 0.000 0.444 403 G N -0.009 108.687 108.800 -0.173 0.000 2.422 403 G HA2 -0.185 3.780 3.960 0.008 0.000 0.218 403 G HA3 -0.185 3.780 3.960 0.008 0.000 0.218 403 G C 1.507 176.537 174.900 0.216 0.000 1.146 403 G CA 1.173 46.391 45.100 0.197 0.000 0.769 403 G HN 0.490 nan 8.290 nan 0.000 0.547 404 I N 0.713 121.332 120.570 0.082 0.000 2.233 404 I HA -0.111 4.064 4.170 0.008 0.000 0.243 404 I C 2.369 178.551 176.117 0.108 0.000 1.093 404 I CA 0.679 62.044 61.300 0.108 0.000 1.380 404 I CB -0.210 37.817 38.000 0.045 0.000 1.067 404 I HN 0.030 nan 8.210 nan 0.000 0.413 405 N N 0.865 119.596 118.700 0.052 0.000 2.364 405 N HA -0.165 4.580 4.740 0.008 0.000 0.183 405 N C 1.774 177.351 175.510 0.112 0.000 1.022 405 N CA 0.995 54.068 53.050 0.039 0.000 0.883 405 N CB -0.342 38.143 38.487 -0.004 0.000 0.965 405 N HN 0.210 nan 8.380 nan 0.000 0.438 406 L N -0.244 121.096 121.223 0.196 0.000 2.191 406 L HA -0.123 4.221 4.340 0.008 0.000 0.212 406 L C 1.393 178.321 176.870 0.097 0.000 1.103 406 L CA 1.538 56.505 54.840 0.212 0.000 0.769 406 L CB -0.328 41.872 42.059 0.236 0.000 0.908 406 L HN 0.141 nan 8.230 nan 0.000 0.438 407 Y N -1.747 118.542 120.300 -0.019 0.000 2.441 407 Y HA -0.024 4.531 4.550 0.008 0.000 0.288 407 Y C 2.507 178.267 175.900 -0.234 0.000 1.118 407 Y CA 1.145 59.126 58.100 -0.198 0.000 1.215 407 Y CB -0.293 37.825 38.460 -0.569 0.000 1.118 407 Y HN 0.274 nan 8.280 nan 0.000 0.547 408 T N -3.321 111.176 114.554 -0.095 0.000 3.037 408 T HA 0.110 4.464 4.350 0.008 0.000 0.252 408 T C 0.608 175.240 174.700 -0.114 0.000 1.073 408 T CA 0.520 62.534 62.100 -0.143 0.000 1.091 408 T CB 0.084 68.879 68.868 -0.123 0.000 0.935 408 T HN 0.069 nan 8.240 nan 0.000 0.488 409 N N 0.465 119.099 118.700 -0.110 0.000 2.926 409 N HA 0.098 4.842 4.740 0.008 0.000 0.201 409 N C -0.024 175.341 175.510 -0.241 0.000 1.419 409 N CA -0.473 52.441 53.050 -0.227 0.000 0.838 409 N CB 0.095 38.489 38.487 -0.155 0.000 1.534 409 N HN 0.422 nan 8.380 nan 0.000 0.569 410 Y N -0.134 120.012 120.300 -0.258 0.000 2.439 410 Y HA 0.169 4.724 4.550 0.008 0.000 0.292 410 Y C 1.135 176.745 175.900 -0.482 0.000 1.130 410 Y CA 1.130 59.037 58.100 -0.322 0.000 1.254 410 Y CB -0.069 38.126 38.460 -0.442 0.000 1.000 410 Y HN 0.081 nan 8.280 nan 0.000 0.554 411 D N -1.312 118.572 120.400 -0.860 0.000 2.398 411 D HA 0.222 4.867 4.640 0.008 0.000 0.210 411 D C 1.796 177.954 176.300 -0.237 0.000 1.094 411 D CA 0.214 53.878 54.000 -0.560 0.000 0.839 411 D CB 0.042 40.384 40.800 -0.762 0.000 0.963 411 D HN 0.453 nan 8.370 nan 0.000 0.506 412 G N 1.666 110.323 108.800 -0.238 0.000 2.179 412 G HA2 -0.357 3.608 3.960 0.008 0.000 0.260 412 G HA3 -0.357 3.608 3.960 0.008 0.000 0.260 412 G C 0.667 175.478 174.900 -0.147 0.000 0.977 412 G CA 0.593 45.610 45.100 -0.138 0.000 0.641 412 G HN 0.601 nan 8.290 nan 0.000 0.533 413 K N -1.014 119.257 120.400 -0.216 0.000 2.592 413 K HA 0.558 4.883 4.320 0.008 0.000 0.203 413 K C 1.310 177.782 176.600 -0.213 0.000 1.070 413 K CA 0.285 56.466 56.287 -0.176 0.000 1.062 413 K CB 0.831 33.249 32.500 -0.138 0.000 0.814 413 K HN 1.421 nan 8.250 nan 0.000 0.502 414 G N 0.513 109.155 108.800 -0.262 0.000 2.176 414 G HA2 -0.236 3.729 3.960 0.008 0.000 0.232 414 G HA3 -0.236 3.729 3.960 0.008 0.000 0.232 414 G C 0.448 175.141 174.900 -0.344 0.000 0.986 414 G CA -0.412 44.542 45.100 -0.244 0.000 0.643 414 G HN 0.615 nan 8.290 nan 0.000 0.522 415 G N 0.678 109.115 108.800 -0.606 0.000 2.380 415 G HA2 0.525 4.490 3.960 0.008 0.000 0.242 415 G HA3 0.525 4.490 3.960 0.008 0.000 0.242 415 G C 0.193 174.675 174.900 -0.697 0.000 1.298 415 G CA 0.897 45.472 45.100 -0.875 0.000 0.878 415 G HN 1.148 nan 8.290 nan 0.000 0.542 416 K N 1.172 121.488 120.400 -0.139 0.000 2.509 416 K HA 0.585 4.910 4.320 0.008 0.000 0.266 416 K C -1.053 175.662 176.600 0.192 0.000 0.987 416 K CA -1.164 55.177 56.287 0.089 0.000 0.868 416 K CB 1.483 33.962 32.500 -0.036 0.000 1.421 416 K HN 0.236 nan 8.250 nan 0.000 0.444 417 F N 1.545 121.523 119.950 0.046 0.000 2.545 417 F HA 0.258 4.790 4.527 0.008 0.000 0.348 417 F C 0.969 176.578 175.800 -0.319 0.000 1.163 417 F CA 0.915 58.834 58.000 -0.136 0.000 1.331 417 F CB 0.631 39.616 39.000 -0.024 0.000 1.138 417 F HN 0.760 nan 8.300 nan 0.000 0.602 418 G N 2.414 110.649 108.800 -0.941 0.000 2.614 418 G HA2 0.128 4.093 3.960 0.008 0.000 0.239 418 G HA3 0.128 4.093 3.960 0.008 0.000 0.239 418 G C -0.046 174.677 174.900 -0.295 0.000 1.240 418 G CA -0.023 44.729 45.100 -0.580 0.000 0.842 418 G HN 0.774 nan 8.290 nan 0.000 0.584 419 D N -1.436 118.879 120.400 -0.142 0.000 2.340 419 D HA 0.074 4.719 4.640 0.008 0.000 0.217 419 D C 0.461 176.737 176.300 -0.040 0.000 1.081 419 D CA -0.022 53.955 54.000 -0.038 0.000 0.842 419 D CB 0.282 41.069 40.800 -0.022 0.000 0.934 419 D HN 0.123 nan 8.370 nan 0.000 0.511 420 T N 0.299 114.803 114.554 -0.083 0.000 2.864 420 T HA 0.320 4.675 4.350 0.008 0.000 0.299 420 T C -0.638 174.021 174.700 -0.068 0.000 1.011 420 T CA -0.639 61.429 62.100 -0.054 0.000 0.975 420 T CB 1.616 70.459 68.868 -0.041 0.000 0.962 420 T HN 0.019 nan 8.240 nan 0.000 0.448 421 S N 2.884 118.569 115.700 -0.024 0.000 2.564 421 S HA 0.578 5.053 4.470 0.008 0.000 0.278 421 S C 0.243 174.835 174.600 -0.013 0.000 1.333 421 S CA -0.541 57.660 58.200 0.001 0.000 1.048 421 S CB 0.071 63.290 63.200 0.031 0.000 0.900 421 S HN 0.682 nan 8.310 nan 0.000 0.505 422 V N 2.595 122.508 119.914 -0.003 0.000 3.102 422 V HA 0.640 4.764 4.120 0.008 0.000 0.312 422 V C -0.276 175.817 176.094 -0.001 0.000 1.135 422 V CA -1.386 60.911 62.300 -0.004 0.000 1.022 422 V CB 1.426 33.249 31.823 0.000 0.000 1.056 422 V HN 0.939 nan 8.190 nan 0.000 0.436 423 K N 0.906 121.301 120.400 -0.008 0.000 2.453 423 K HA 0.330 4.655 4.320 0.008 0.000 0.280 423 K C -0.841 175.749 176.600 -0.016 0.000 1.045 423 K CA 0.249 56.525 56.287 -0.019 0.000 1.059 423 K CB -0.008 32.483 32.500 -0.014 0.000 0.901 423 K HN 0.998 nan 8.250 nan 0.000 0.475 424 C N 5.913 125.188 119.300 -0.042 0.000 2.620 424 C HA 0.381 4.846 4.460 0.008 0.000 0.356 424 C C -1.625 173.297 174.990 -0.113 0.000 1.082 424 C CA -0.641 58.342 59.018 -0.059 0.000 1.293 424 C CB 0.613 28.327 27.740 -0.043 0.000 1.836 424 C HN 0.854 nan 8.230 nan 0.000 0.453 425 E N 2.793 122.931 120.200 -0.103 0.000 2.212 425 E HA 0.504 4.858 4.350 0.008 0.000 0.268 425 E C -0.393 176.133 176.600 -0.122 0.000 0.902 425 E CA -0.215 56.122 56.400 -0.105 0.000 0.779 425 E CB 2.240 31.905 29.700 -0.059 0.000 1.172 425 E HN 0.692 nan 8.360 nan 0.000 0.409 426 T N -0.461 114.028 114.554 -0.108 0.000 2.918 426 T HA 0.234 4.588 4.350 0.008 0.000 0.286 426 T C 0.915 175.594 174.700 -0.035 0.000 1.026 426 T CA -0.373 61.675 62.100 -0.088 0.000 1.031 426 T CB 0.800 69.625 68.868 -0.072 0.000 1.046 426 T HN 0.381 nan 8.240 nan 0.000 0.479 427 S N 1.942 117.623 115.700 -0.031 0.000 2.593 427 S HA 0.158 4.633 4.470 0.008 0.000 0.217 427 S C 0.259 174.860 174.600 0.002 0.000 0.966 427 S CA -0.096 58.094 58.200 -0.017 0.000 0.914 427 S CB 0.050 63.230 63.200 -0.034 0.000 0.776 427 S HN 0.707 nan 8.310 nan 0.000 0.523 428 D N 1.254 121.664 120.400 0.017 0.000 2.330 428 D HA 0.219 4.864 4.640 0.008 0.000 0.249 428 D C 0.753 177.089 176.300 0.060 0.000 1.306 428 D CA -0.493 53.525 54.000 0.030 0.000 0.956 428 D CB 0.828 41.632 40.800 0.006 0.000 1.261 428 D HN 0.355 nan 8.370 nan 0.000 0.544 429 I N -0.022 120.600 120.570 0.087 0.000 3.176 429 I HA 0.094 4.269 4.170 0.008 0.000 0.275 429 I C 1.501 177.681 176.117 0.105 0.000 1.298 429 I CA 0.545 61.926 61.300 0.134 0.000 1.445 429 I CB 0.194 38.347 38.000 0.255 0.000 1.075 429 I HN 0.205 nan 8.210 nan 0.000 0.482 430 E N 1.260 121.502 120.200 0.069 0.000 2.140 430 E HA -0.098 4.257 4.350 0.008 0.000 0.191 430 E C 2.038 178.672 176.600 0.057 0.000 0.973 430 E CA 0.691 57.120 56.400 0.049 0.000 0.829 430 E CB 0.382 30.110 29.700 0.047 0.000 0.781 430 E HN 0.359 nan 8.360 nan 0.000 0.466 431 V N 0.369 120.318 119.914 0.058 0.000 3.506 431 V HA 0.093 4.218 4.120 0.008 0.000 0.263 431 V C 0.137 176.294 176.094 0.105 0.000 1.203 431 V CA 0.967 63.306 62.300 0.064 0.000 1.133 431 V CB 0.539 32.377 31.823 0.025 0.000 0.802 431 V HN 0.384 nan 8.190 nan 0.000 0.459 432 S N -1.497 114.273 115.700 0.115 0.000 2.625 432 S HA 0.750 5.224 4.470 0.008 0.000 0.271 432 S C -0.803 173.825 174.600 0.047 0.000 1.161 432 S CA -0.528 57.755 58.200 0.138 0.000 0.820 432 S CB 2.278 65.669 63.200 0.318 0.000 1.137 432 S HN 0.111 nan 8.310 nan 0.000 0.470 433 S N -0.205 115.474 115.700 -0.036 0.000 2.546 433 S HA 0.936 5.411 4.470 0.008 0.000 0.274 433 S C -1.164 173.234 174.600 -0.336 0.000 1.121 433 S CA -0.476 57.616 58.200 -0.180 0.000 0.887 433 S CB 1.644 64.812 63.200 -0.054 0.000 1.094 433 S HN 1.542 nan 8.310 nan 0.000 0.474 434 A N 1.933 124.380 122.820 -0.621 0.000 2.488 434 A HA 0.801 5.126 4.320 0.008 0.000 0.298 434 A C -2.197 174.909 177.584 -0.798 0.000 1.044 434 A CA -0.572 51.154 52.037 -0.519 0.000 0.693 434 A CB 0.926 19.732 19.000 -0.324 0.000 1.272 434 A HN 0.673 nan 8.150 nan 0.000 0.402 435 Y N 0.354 120.650 120.300 -0.006 0.000 2.442 435 Y HA 0.715 5.270 4.550 0.008 0.000 0.344 435 Y C 0.404 176.454 175.900 0.249 0.000 0.976 435 Y CA -0.318 57.839 58.100 0.095 0.000 1.040 435 Y CB 2.473 40.995 38.460 0.103 0.000 1.228 435 Y HN 1.011 nan 8.280 nan 0.000 0.451 436 A N 1.780 124.800 122.820 0.334 0.000 2.380 436 A HA 0.948 5.273 4.320 0.008 0.000 0.315 436 A C -0.703 176.898 177.584 0.027 0.000 1.101 436 A CA -0.403 51.752 52.037 0.197 0.000 0.771 436 A CB 1.426 20.474 19.000 0.080 0.000 1.287 436 A HN 0.888 nan 8.150 nan 0.000 0.436 437 S N 0.039 115.591 115.700 -0.247 0.000 2.588 437 S HA 0.795 5.269 4.470 0.008 0.000 0.269 437 S C -0.602 173.853 174.600 -0.242 0.000 1.157 437 S CA -0.243 57.725 58.200 -0.386 0.000 0.824 437 S CB 0.724 63.346 63.200 -0.965 0.000 1.126 437 S HN 1.746 nan 8.310 nan 0.000 0.464 438 I N -1.767 118.706 120.570 -0.161 0.000 3.322 438 I HA 0.876 5.050 4.170 0.008 0.000 0.313 438 I C -1.352 174.720 176.117 -0.075 0.000 1.129 438 I CA -1.607 59.663 61.300 -0.050 0.000 0.963 438 I CB 1.746 39.745 38.000 -0.002 0.000 1.273 438 I HN 0.455 nan 8.210 nan 0.000 0.473 439 V N 2.685 122.589 119.914 -0.016 0.000 2.350 439 V HA 0.605 4.730 4.120 0.008 0.000 0.276 439 V C 0.971 177.057 176.094 -0.013 0.000 1.028 439 V CA 0.712 62.996 62.300 -0.027 0.000 0.860 439 V CB -0.298 31.527 31.823 0.004 0.000 0.990 439 V HN 1.240 nan 8.190 nan 0.000 0.453 440 G N 5.330 114.118 108.800 -0.020 0.000 2.596 440 G HA2 -0.248 3.717 3.960 0.008 0.000 0.304 440 G HA3 -0.248 3.717 3.960 0.008 0.000 0.304 440 G C 0.443 175.340 174.900 -0.006 0.000 1.189 440 G CA 0.529 45.624 45.100 -0.009 0.000 0.986 440 G HN 0.657 nan 8.290 nan 0.000 0.548 441 E N 1.315 121.516 120.200 0.002 0.000 2.538 441 E HA 0.238 4.593 4.350 0.008 0.000 0.207 441 E C 0.020 176.626 176.600 0.011 0.000 1.002 441 E CA 0.252 56.655 56.400 0.004 0.000 0.952 441 E CB 0.694 30.397 29.700 0.005 0.000 1.031 441 E HN 0.474 nan 8.360 nan 0.000 0.476 442 D N 2.094 122.503 120.400 0.015 0.000 2.329 442 D HA 0.058 4.703 4.640 0.008 0.000 0.232 442 D C 0.089 176.415 176.300 0.044 0.000 1.088 442 D CA -0.453 53.562 54.000 0.025 0.000 0.835 442 D CB 0.998 41.813 40.800 0.024 0.000 1.078 442 D HN -0.156 nan 8.370 nan 0.000 0.495 443 D N 1.479 121.914 120.400 0.058 0.000 2.358 443 D HA 0.017 4.662 4.640 0.008 0.000 0.224 443 D C 0.874 177.274 176.300 0.166 0.000 1.123 443 D CA -0.157 53.907 54.000 0.107 0.000 0.833 443 D CB 0.110 40.982 40.800 0.119 0.000 0.946 443 D HN 0.134 nan 8.370 nan 0.000 0.505 444 S N 0.037 115.802 115.700 0.109 0.000 2.400 444 S HA -0.104 4.371 4.470 0.008 0.000 0.232 444 S C 0.795 175.512 174.600 0.196 0.000 1.025 444 S CA 0.887 59.156 58.200 0.116 0.000 0.993 444 S CB -0.056 63.180 63.200 0.060 0.000 0.808 444 S HN 0.324 nan 8.310 nan 0.000 0.478 445 K N 0.806 121.289 120.400 0.138 0.000 2.413 445 K HA 0.448 4.773 4.320 0.008 0.000 0.257 445 K C -1.517 175.079 176.600 -0.008 0.000 0.946 445 K CA -0.546 55.772 56.287 0.051 0.000 0.823 445 K CB 1.938 34.456 32.500 0.030 0.000 1.109 445 K HN -0.013 nan 8.250 nan 0.000 0.427 446 L N 3.773 124.870 121.223 -0.211 0.000 2.305 446 L HA 0.319 4.664 4.340 0.008 0.000 0.284 446 L C -0.902 175.790 176.870 -0.297 0.000 1.013 446 L CA -0.188 54.505 54.840 -0.246 0.000 0.819 446 L CB 0.677 42.450 42.059 -0.477 0.000 1.227 446 L HN 0.592 nan 8.230 nan 0.000 0.417 447 H N 6.399 125.364 119.070 -0.175 0.000 2.473 447 H HA 0.520 5.081 4.556 0.008 0.000 0.327 447 H C -0.838 174.466 175.328 -0.039 0.000 1.105 447 H CA -0.348 55.643 56.048 -0.095 0.000 1.280 447 H CB 1.826 31.488 29.762 -0.165 0.000 1.450 447 H HN 0.540 nan 8.280 nan 0.000 0.492 448 I N 4.526 125.158 120.570 0.103 0.000 2.478 448 I HA 0.145 4.320 4.170 0.008 0.000 0.287 448 I C -0.438 175.663 176.117 -0.027 0.000 1.042 448 I CA -0.626 60.736 61.300 0.105 0.000 1.067 448 I CB 2.155 40.174 38.000 0.031 0.000 1.233 448 I HN 0.323 nan 8.210 nan 0.000 0.431 449 I N 6.700 127.240 120.570 -0.050 0.000 2.315 449 I HA 0.328 4.502 4.170 0.008 0.000 0.291 449 I C -0.514 175.541 176.117 -0.103 0.000 1.006 449 I CA -0.512 60.632 61.300 -0.260 0.000 1.265 449 I CB 1.412 39.134 38.000 -0.463 0.000 1.387 449 I HN 0.351 nan 8.210 nan 0.000 0.475 450 L N 8.638 129.787 121.223 -0.123 0.000 2.349 450 L HA 0.552 4.897 4.340 0.008 0.000 0.278 450 L C -1.167 175.603 176.870 -0.168 0.000 0.996 450 L CA -0.211 54.527 54.840 -0.169 0.000 0.825 450 L CB 1.306 43.273 42.059 -0.154 0.000 1.243 450 L HN 0.364 nan 8.230 nan 0.000 0.412 451 L N 4.574 125.707 121.223 -0.149 0.000 2.325 451 L HA 0.524 4.869 4.340 0.008 0.000 0.281 451 L C -0.483 176.387 176.870 -0.000 0.000 1.004 451 L CA -0.648 54.146 54.840 -0.076 0.000 0.823 451 L CB 1.597 43.648 42.059 -0.013 0.000 1.236 451 L HN 0.592 nan 8.230 nan 0.000 0.415 452 N N 2.576 121.301 118.700 0.041 0.000 2.457 452 N HA 0.199 4.944 4.740 0.008 0.000 0.250 452 N C 0.204 175.750 175.510 0.060 0.000 0.982 452 N CA -0.282 52.858 53.050 0.151 0.000 0.941 452 N CB 1.114 39.714 38.487 0.187 0.000 1.120 452 N HN 0.472 nan 8.380 nan 0.000 0.505 453 K N 1.363 121.809 120.400 0.076 0.000 2.404 453 K HA 0.083 4.408 4.320 0.008 0.000 0.194 453 K C 0.212 176.849 176.600 0.063 0.000 1.023 453 K CA -0.259 56.062 56.287 0.057 0.000 1.094 453 K CB 0.097 32.643 32.500 0.077 0.000 0.841 453 K HN 0.435 nan 8.250 nan 0.000 0.523 454 N N 1.026 119.758 118.700 0.053 0.000 2.411 454 N HA -0.121 4.624 4.740 0.008 0.000 0.265 454 N C 0.359 175.902 175.510 0.055 0.000 1.266 454 N CA 0.513 53.597 53.050 0.057 0.000 0.889 454 N CB 0.319 38.817 38.487 0.018 0.000 1.069 454 N HN 0.124 nan 8.380 nan 0.000 0.476 455 Y N 2.331 122.646 120.300 0.024 0.000 2.263 455 Y HA -0.174 4.381 4.550 0.008 0.000 0.292 455 Y C 0.863 176.776 175.900 0.021 0.000 1.130 455 Y CA 1.757 59.875 58.100 0.030 0.000 1.179 455 Y CB 0.468 38.950 38.460 0.038 0.000 0.998 455 Y HN 0.658 nan 8.280 nan 0.000 0.532 456 D N -2.798 117.708 120.400 0.176 0.000 2.594 456 D HA 0.151 4.796 4.640 0.008 0.000 0.256 456 D C -0.548 175.782 176.300 0.049 0.000 1.393 456 D CA -0.136 53.932 54.000 0.113 0.000 0.797 456 D CB -0.024 40.866 40.800 0.149 0.000 1.110 456 D HN -0.025 nan 8.370 nan 0.000 0.495 457 Q N 0.326 120.142 119.800 0.026 0.000 2.379 457 Q HA 0.450 4.794 4.340 0.008 0.000 0.278 457 Q C -2.927 173.058 176.000 -0.025 0.000 1.068 457 Q CA -1.734 54.068 55.803 -0.002 0.000 0.816 457 Q CB 2.498 31.233 28.738 -0.006 0.000 1.387 457 Q HN -0.014 nan 8.270 nan 0.000 0.413 458 P HA 0.281 nan 4.420 nan 0.000 0.274 458 P C -0.697 176.543 177.300 -0.099 0.000 1.256 458 P CA -0.079 62.986 63.100 -0.059 0.000 0.795 458 P CB 0.637 32.298 31.700 -0.064 0.000 1.038 459 T N 0.370 114.838 114.554 -0.143 0.000 2.881 459 T HA 0.397 4.752 4.350 0.008 0.000 0.290 459 T C -0.657 173.778 174.700 -0.441 0.000 1.000 459 T CA -0.414 61.483 62.100 -0.337 0.000 0.978 459 T CB 0.837 69.418 68.868 -0.478 0.000 0.997 459 T HN 0.142 nan 8.240 nan 0.000 0.443 460 T N 3.576 117.869 114.554 -0.435 0.000 2.767 460 T HA 0.550 4.905 4.350 0.008 0.000 0.288 460 T C -0.737 173.710 174.700 -0.421 0.000 0.963 460 T CA -0.251 61.681 62.100 -0.279 0.000 1.019 460 T CB -0.056 68.728 68.868 -0.141 0.000 0.923 460 T HN 0.315 nan 8.240 nan 0.000 0.468 461 F N 3.042 123.005 119.950 0.022 0.000 2.444 461 F HA 0.408 4.940 4.527 0.008 0.000 0.342 461 F C 0.708 176.495 175.800 -0.022 0.000 1.121 461 F CA -1.140 56.831 58.000 -0.047 0.000 0.997 461 F CB 1.149 40.136 39.000 -0.021 0.000 1.130 461 F HN 0.344 nan 8.300 nan 0.000 0.454 462 N N 4.133 122.836 118.700 0.005 0.000 2.457 462 N HA 0.276 5.021 4.740 0.008 0.000 0.250 462 N C -1.098 174.296 175.510 -0.194 0.000 0.982 462 N CA -0.254 52.776 53.050 -0.032 0.000 0.941 462 N CB 0.816 39.279 38.487 -0.041 0.000 1.120 462 N HN 0.364 nan 8.380 nan 0.000 0.505 463 F N 0.495 120.214 119.950 -0.385 0.000 2.394 463 F HA 0.286 4.818 4.527 0.008 0.000 0.340 463 F C 1.085 176.684 175.800 -0.335 0.000 1.105 463 F CA -0.312 57.381 58.000 -0.512 0.000 1.124 463 F CB 1.404 39.661 39.000 -1.237 0.000 1.145 463 F HN 0.168 nan 8.300 nan 0.000 0.505 464 S N 4.909 120.596 115.700 -0.021 0.000 2.707 464 S HA 0.699 5.174 4.470 0.008 0.000 0.303 464 S C -0.964 173.676 174.600 0.066 0.000 1.132 464 S CA -0.478 57.734 58.200 0.020 0.000 1.046 464 S CB 0.247 63.443 63.200 -0.006 0.000 1.004 464 S HN 0.489 nan 8.310 nan 0.000 0.483 465 I N 3.443 124.081 120.570 0.115 0.000 2.474 465 I HA 0.420 4.595 4.170 0.008 0.000 0.294 465 I C -0.727 175.467 176.117 0.129 0.000 1.005 465 I CA -0.765 60.622 61.300 0.145 0.000 1.113 465 I CB 1.929 40.067 38.000 0.230 0.000 1.289 465 I HN 0.494 nan 8.210 nan 0.000 0.436 466 D N 4.726 125.188 120.400 0.104 0.000 2.392 466 D HA 0.463 5.108 4.640 0.008 0.000 0.228 466 D C -1.025 175.330 176.300 0.092 0.000 1.074 466 D CA 0.243 54.288 54.000 0.075 0.000 0.838 466 D CB 1.533 42.362 40.800 0.047 0.000 1.067 466 D HN 0.492 nan 8.370 nan 0.000 0.511 467 S N 1.314 117.059 115.700 0.075 0.000 2.607 467 S HA 0.319 4.794 4.470 0.008 0.000 0.273 467 S C 0.830 175.416 174.600 -0.024 0.000 1.148 467 S CA -0.242 57.994 58.200 0.060 0.000 0.833 467 S CB 1.221 64.510 63.200 0.148 0.000 1.130 467 S HN 0.293 nan 8.310 nan 0.000 0.470 468 S N 1.345 117.023 115.700 -0.037 0.000 2.527 468 S HA 0.268 4.742 4.470 0.008 0.000 0.222 468 S C 0.348 174.875 174.600 -0.122 0.000 0.985 468 S CA 0.112 58.277 58.200 -0.058 0.000 0.921 468 S CB -0.212 62.968 63.200 -0.033 0.000 0.772 468 S HN 0.508 nan 8.310 nan 0.000 0.529 469 K N 2.354 122.618 120.400 -0.227 0.000 2.156 469 K HA 0.328 4.653 4.320 0.008 0.000 0.250 469 K C -0.992 175.273 176.600 -0.557 0.000 0.955 469 K CA -0.464 55.591 56.287 -0.386 0.000 0.855 469 K CB 0.842 33.045 32.500 -0.495 0.000 1.101 469 K HN 0.174 nan 8.250 nan 0.000 0.434 470 N N 2.480 120.922 118.700 -0.430 0.000 2.546 470 N HA 0.131 4.876 4.740 0.008 0.000 0.238 470 N C -1.141 174.175 175.510 -0.323 0.000 0.984 470 N CA -0.263 52.596 53.050 -0.317 0.000 0.935 470 N CB 0.378 38.778 38.487 -0.145 0.000 1.122 470 N HN 0.287 nan 8.380 nan 0.000 0.510 471 Y N 1.210 121.502 120.300 -0.014 0.000 2.425 471 Y HA 0.056 4.611 4.550 0.008 0.000 0.331 471 Y C 2.008 177.872 175.900 -0.059 0.000 1.157 471 Y CA -0.071 58.004 58.100 -0.043 0.000 1.372 471 Y CB 1.106 39.538 38.460 -0.048 0.000 1.253 471 Y HN 0.474 nan 8.280 nan 0.000 0.536 472 T N -0.454 114.141 114.554 0.068 0.000 2.958 472 T HA 0.363 4.718 4.350 0.008 0.000 0.256 472 T C 0.067 174.728 174.700 -0.065 0.000 0.983 472 T CA -0.024 62.071 62.100 -0.008 0.000 0.924 472 T CB 0.138 68.995 68.868 -0.018 0.000 1.136 472 T HN 0.520 nan 8.240 nan 0.000 0.506 473 I N 0.185 120.704 120.570 -0.086 0.000 2.841 473 I HA 0.638 4.812 4.170 0.008 0.000 0.298 473 I C -1.680 174.292 176.117 -0.241 0.000 1.304 473 I CA -1.120 60.080 61.300 -0.167 0.000 1.019 473 I CB 2.137 40.063 38.000 -0.122 0.000 1.282 473 I HN 0.202 nan 8.210 nan 0.000 0.432 474 G N 5.748 114.335 108.800 -0.357 0.000 2.782 474 G HA2 0.345 4.310 3.960 0.008 0.000 0.289 474 G HA3 0.345 4.310 3.960 0.008 0.000 0.289 474 G C -1.160 173.511 174.900 -0.382 0.000 1.463 474 G CA -0.516 44.326 45.100 -0.429 0.000 1.019 474 G HN 0.560 nan 8.290 nan 0.000 0.536 475 N N 0.412 118.949 118.700 -0.273 0.000 2.513 475 N HA 0.465 5.210 4.740 0.008 0.000 0.274 475 N C -0.440 174.833 175.510 -0.394 0.000 1.189 475 N CA -0.022 52.814 53.050 -0.357 0.000 0.975 475 N CB 2.401 40.729 38.487 -0.264 0.000 1.157 475 N HN 0.173 nan 8.380 nan 0.000 0.465 476 V N 1.689 121.227 119.914 -0.627 0.000 2.709 476 V HA 0.475 4.600 4.120 0.008 0.000 0.308 476 V C -0.750 175.045 176.094 -0.498 0.000 1.062 476 V CA -0.883 61.190 62.300 -0.377 0.000 0.901 476 V CB 2.421 34.086 31.823 -0.263 0.000 1.003 476 V HN 0.553 nan 8.190 nan 0.000 0.425 477 W N 2.353 123.609 121.300 -0.073 0.000 2.819 477 W HA 0.844 5.509 4.660 0.008 0.000 0.337 477 W C -0.171 176.362 176.519 0.023 0.000 1.077 477 W CA -0.578 56.770 57.345 0.004 0.000 1.226 477 W CB 2.556 32.042 29.460 0.042 0.000 1.419 477 W HN 0.746 nan 8.180 nan 0.000 0.502 478 A N 2.797 125.758 122.820 0.234 0.000 2.610 478 A HA 0.864 5.189 4.320 0.008 0.000 0.291 478 A C -1.874 175.836 177.584 0.209 0.000 1.086 478 A CA -0.669 51.446 52.037 0.129 0.000 0.677 478 A CB 1.586 20.610 19.000 0.040 0.000 1.278 478 A HN 0.573 nan 8.150 nan 0.000 0.414 479 F N -0.089 119.932 119.950 0.119 0.000 2.593 479 F HA 0.950 5.482 4.527 0.008 0.000 0.320 479 F C -0.450 175.427 175.800 0.128 0.000 1.060 479 F CA -0.696 57.380 58.000 0.126 0.000 0.940 479 F CB 1.677 40.761 39.000 0.140 0.000 1.268 479 F HN 0.773 nan 8.300 nan 0.000 0.475 480 D N -0.697 119.958 120.400 0.426 0.000 2.970 480 D HA 0.284 4.929 4.640 0.008 0.000 0.344 480 D C 0.180 176.638 176.300 0.262 0.000 1.365 480 D CA -0.891 53.245 54.000 0.228 0.000 0.910 480 D CB 0.810 41.657 40.800 0.079 0.000 1.445 480 D HN 0.466 nan 8.370 nan 0.000 0.532 481 R N -0.456 120.087 120.500 0.072 0.000 2.189 481 R HA 0.118 4.463 4.340 0.008 0.000 0.223 481 R C 1.965 178.342 176.300 0.129 0.000 1.092 481 R CA 1.357 57.480 56.100 0.038 0.000 0.989 481 R CB -0.473 29.787 30.300 -0.066 0.000 0.876 481 R HN 0.574 nan 8.270 nan 0.000 0.457 482 G N -0.528 108.344 108.800 0.120 0.000 2.422 482 G HA2 -0.147 3.818 3.960 0.008 0.000 0.218 482 G HA3 -0.147 3.818 3.960 0.008 0.000 0.218 482 G C 0.338 175.311 174.900 0.121 0.000 1.140 482 G CA 0.576 45.737 45.100 0.101 0.000 0.775 482 G HN 0.285 nan 8.290 nan 0.000 0.545 483 S N -2.139 113.662 115.700 0.169 0.000 2.558 483 S HA 0.357 4.832 4.470 0.008 0.000 0.277 483 S C 0.703 175.324 174.600 0.036 0.000 1.143 483 S CA 0.361 58.614 58.200 0.088 0.000 0.865 483 S CB 1.011 64.240 63.200 0.047 0.000 1.102 483 S HN 0.405 nan 8.310 nan 0.000 0.454 484 S N 2.375 117.874 115.700 -0.335 0.000 2.562 484 S HA 0.154 4.629 4.470 0.008 0.000 0.221 484 S C 0.440 174.852 174.600 -0.314 0.000 0.975 484 S CA -0.121 57.658 58.200 -0.702 0.000 0.918 484 S CB -0.490 61.927 63.200 -1.305 0.000 0.772 484 S HN 0.635 nan 8.310 nan 0.000 0.531 485 N N 2.238 120.857 118.700 -0.134 0.000 2.497 485 N HA 0.277 5.022 4.740 0.008 0.000 0.268 485 N C -0.505 175.050 175.510 0.075 0.000 1.171 485 N CA 0.068 53.093 53.050 -0.041 0.000 0.948 485 N CB 0.567 39.048 38.487 -0.010 0.000 1.069 485 N HN 0.368 nan 8.380 nan 0.000 0.460 486 I N 1.650 122.290 120.570 0.118 0.000 2.396 486 I HA 0.055 4.229 4.170 0.008 0.000 0.289 486 I C 0.802 177.063 176.117 0.239 0.000 1.056 486 I CA -0.125 61.323 61.300 0.248 0.000 1.365 486 I CB 0.434 38.601 38.000 0.279 0.000 1.407 486 I HN 0.443 nan 8.210 nan 0.000 0.509 487 T N 2.389 117.082 114.554 0.231 0.000 2.887 487 T HA 0.349 4.704 4.350 0.008 0.000 0.288 487 T C -0.565 174.195 174.700 0.100 0.000 1.021 487 T CA -0.920 61.282 62.100 0.169 0.000 1.000 487 T CB 1.875 70.797 68.868 0.091 0.000 1.034 487 T HN 0.567 nan 8.240 nan 0.000 0.467 488 Q N 1.495 121.278 119.800 -0.029 0.000 2.332 488 Q HA 0.312 4.657 4.340 0.008 0.000 0.263 488 Q C -0.292 175.533 176.000 -0.290 0.000 0.979 488 Q CA -0.571 54.962 55.803 -0.450 0.000 0.885 488 Q CB 0.520 28.943 28.738 -0.526 0.000 1.218 488 Q HN 0.481 nan 8.270 nan 0.000 0.405 489 R N 1.652 121.941 120.500 -0.352 0.000 2.893 489 R HA 0.427 4.772 4.340 0.008 0.000 0.245 489 R C -0.495 175.675 176.300 -0.217 0.000 1.192 489 R CA -0.798 55.188 56.100 -0.190 0.000 1.077 489 R CB 0.376 30.624 30.300 -0.087 0.000 1.253 489 R HN 0.618 nan 8.270 nan 0.000 0.505 490 T N 4.302 118.784 114.554 -0.120 0.000 2.902 490 T HA 0.124 4.479 4.350 0.008 0.000 0.301 490 T C -1.857 172.746 174.700 -0.160 0.000 1.012 490 T CA -0.504 61.526 62.100 -0.116 0.000 1.151 490 T CB 0.185 69.022 68.868 -0.051 0.000 0.946 490 T HN 0.330 nan 8.240 nan 0.000 0.542 491 P HA 0.276 nan 4.420 nan 0.000 0.274 491 P C -0.419 176.735 177.300 -0.244 0.000 1.231 491 P CA -0.469 62.475 63.100 -0.259 0.000 0.790 491 P CB 0.712 32.271 31.700 -0.234 0.000 0.951 492 I N 2.089 122.438 120.570 -0.369 0.000 2.396 492 I HA 0.014 4.189 4.170 0.008 0.000 0.289 492 I C 1.544 177.463 176.117 -0.329 0.000 1.056 492 I CA -0.041 61.009 61.300 -0.416 0.000 1.365 492 I CB 1.120 38.648 38.000 -0.787 0.000 1.407 492 I HN 0.202 nan 8.210 nan 0.000 0.509 493 V N 1.771 121.560 119.914 -0.208 0.000 3.548 493 V HA 0.305 4.429 4.120 0.008 0.000 0.279 493 V C 0.594 176.629 176.094 -0.098 0.000 1.446 493 V CA -0.042 62.169 62.300 -0.148 0.000 1.023 493 V CB 0.296 32.060 31.823 -0.099 0.000 0.820 493 V HN 0.746 nan 8.190 nan 0.000 0.438 494 N N 2.072 120.729 118.700 -0.071 0.000 2.949 494 N HA 0.454 5.199 4.740 0.008 0.000 0.243 494 N C -0.879 174.651 175.510 0.033 0.000 1.113 494 N CA -0.169 52.876 53.050 -0.008 0.000 0.980 494 N CB 0.382 38.885 38.487 0.025 0.000 1.256 494 N HN 0.560 nan 8.380 nan 0.000 0.508 495 I N 2.352 122.931 120.570 0.015 0.000 2.339 495 I HA 0.250 4.425 4.170 0.008 0.000 0.290 495 I C 0.016 176.187 176.117 0.090 0.000 0.994 495 I CA -0.623 60.730 61.300 0.089 0.000 1.191 495 I CB 1.156 39.180 38.000 0.039 0.000 1.343 495 I HN -0.060 nan 8.210 nan 0.000 0.458 496 K N 4.932 125.402 120.400 0.118 0.000 2.367 496 K HA 0.252 4.577 4.320 0.008 0.000 0.263 496 K C -0.461 176.189 176.600 0.084 0.000 1.000 496 K CA -0.636 55.700 56.287 0.081 0.000 0.891 496 K CB 0.958 33.501 32.500 0.071 0.000 1.117 496 K HN 0.555 nan 8.250 nan 0.000 0.443 497 D N 3.158 123.595 120.400 0.062 0.000 2.689 497 D HA -0.216 4.429 4.640 0.008 0.000 0.237 497 D C -0.697 175.655 176.300 0.086 0.000 1.148 497 D CA 0.738 54.770 54.000 0.053 0.000 0.656 497 D CB -1.087 39.737 40.800 0.041 0.000 1.050 497 D HN 0.796 nan 8.370 nan 0.000 0.426 498 N N -0.746 118.029 118.700 0.126 0.000 2.747 498 N HA -0.192 4.553 4.740 0.008 0.000 0.249 498 N C -0.543 175.102 175.510 0.224 0.000 1.107 498 N CA 1.626 54.801 53.050 0.209 0.000 0.707 498 N CB -1.628 36.974 38.487 0.192 0.000 1.054 498 N HN 0.785 nan 8.380 nan 0.000 0.555 499 T N -2.201 112.482 114.554 0.215 0.000 2.893 499 T HA 0.836 5.191 4.350 0.008 0.000 0.291 499 T C -0.357 174.520 174.700 0.294 0.000 1.028 499 T CA -0.844 61.355 62.100 0.166 0.000 0.995 499 T CB 2.395 71.319 68.868 0.094 0.000 1.051 499 T HN 0.318 nan 8.240 nan 0.000 0.470 500 F N -1.852 118.180 119.950 0.136 0.000 2.770 500 F HA 0.736 5.268 4.527 0.008 0.000 0.313 500 F C -1.363 174.565 175.800 0.213 0.000 1.154 500 F CA -1.063 57.007 58.000 0.117 0.000 0.923 500 F CB 1.030 40.048 39.000 0.029 0.000 1.301 500 F HN 0.620 nan 8.300 nan 0.000 0.449 501 T N 1.796 116.595 114.554 0.408 0.000 2.824 501 T HA 0.519 4.874 4.350 0.008 0.000 0.282 501 T C -2.250 172.770 174.700 0.533 0.000 0.993 501 T CA -0.485 61.823 62.100 0.347 0.000 0.967 501 T CB 1.183 70.173 68.868 0.203 0.000 0.960 501 T HN 0.673 nan 8.240 nan 0.000 0.441 502 Y N 1.903 122.436 120.300 0.388 0.000 2.332 502 Y HA 0.436 4.990 4.550 0.008 0.000 0.325 502 Y C -0.574 175.524 175.900 0.331 0.000 1.054 502 Y CA -0.784 57.531 58.100 0.358 0.000 1.119 502 Y CB 1.467 40.198 38.460 0.452 0.000 1.168 502 Y HN 0.568 nan 8.280 nan 0.000 0.439 503 T N 6.068 120.549 114.554 -0.122 0.000 2.767 503 T HA 0.556 4.911 4.350 0.008 0.000 0.288 503 T C -0.787 173.703 174.700 -0.350 0.000 0.963 503 T CA -0.423 61.588 62.100 -0.149 0.000 1.019 503 T CB 0.765 69.573 68.868 -0.101 0.000 0.923 503 T HN 0.368 nan 8.240 nan 0.000 0.468 504 V N 6.886 126.718 119.914 -0.136 0.000 2.459 504 V HA 0.380 4.504 4.120 0.008 0.000 0.295 504 V C -2.168 173.897 176.094 -0.048 0.000 1.029 504 V CA -2.351 59.883 62.300 -0.109 0.000 0.874 504 V CB 1.582 33.472 31.823 0.113 0.000 0.985 504 V HN 0.667 nan 8.190 nan 0.000 0.438 505 P HA 0.185 nan 4.420 nan 0.000 0.271 505 P C -0.274 177.005 177.300 -0.034 0.000 1.233 505 P CA -0.051 63.020 63.100 -0.047 0.000 0.789 505 P CB 0.437 32.110 31.700 -0.044 0.000 0.951 506 A N 2.017 124.813 122.820 -0.040 0.000 2.507 506 A HA 0.112 4.437 4.320 0.008 0.000 0.235 506 A C 0.348 177.877 177.584 -0.090 0.000 1.070 506 A CA -0.084 51.921 52.037 -0.052 0.000 0.768 506 A CB -1.109 17.861 19.000 -0.051 0.000 1.011 506 A HN 0.707 nan 8.150 nan 0.000 0.502 507 L N 0.618 121.769 121.223 -0.120 0.000 3.943 507 L HA -0.202 4.143 4.340 0.008 0.000 0.529 507 L C 0.009 176.803 176.870 -0.126 0.000 1.173 507 L CA 0.580 55.323 54.840 -0.162 0.000 0.737 507 L CB -2.196 39.682 42.059 -0.302 0.000 1.321 507 L HN 0.795 nan 8.230 nan 0.000 0.794 508 T N 0.241 114.731 114.554 -0.107 0.000 2.893 508 T HA 0.753 5.108 4.350 0.008 0.000 0.293 508 T C -0.039 174.524 174.700 -0.228 0.000 1.027 508 T CA -0.062 61.951 62.100 -0.145 0.000 0.988 508 T CB 2.138 70.959 68.868 -0.079 0.000 1.043 508 T HN 0.438 nan 8.240 nan 0.000 0.461 509 A N 1.720 124.257 122.820 -0.472 0.000 2.304 509 A HA 0.698 5.023 4.320 0.008 0.000 0.314 509 A C -0.285 177.057 177.584 -0.404 0.000 1.187 509 A CA -0.585 51.118 52.037 -0.556 0.000 0.810 509 A CB 0.232 18.552 19.000 -1.135 0.000 1.183 509 A HN 0.959 nan 8.150 nan 0.000 0.487 510 C N 0.872 120.058 119.300 -0.190 0.000 2.529 510 C HA 0.715 5.180 4.460 0.008 0.000 0.329 510 C C 0.010 174.982 174.990 -0.032 0.000 1.194 510 C CA -0.463 58.523 59.018 -0.053 0.000 1.779 510 C CB 1.080 28.846 27.740 0.042 0.000 2.322 510 C HN 0.988 nan 8.230 nan 0.000 0.500 511 H N 0.952 119.980 119.070 -0.070 0.000 2.800 511 H HA 0.658 5.218 4.556 0.008 0.000 0.322 511 H C -1.098 174.177 175.328 -0.089 0.000 0.979 511 H CA -0.501 55.467 56.048 -0.132 0.000 1.277 511 H CB 0.495 30.110 29.762 -0.245 0.000 1.484 511 H HN 0.619 nan 8.280 nan 0.000 0.512 512 I N 5.824 126.469 120.570 0.126 0.000 2.392 512 I HA 0.250 4.425 4.170 0.008 0.000 0.295 512 I C -0.581 175.504 176.117 -0.055 0.000 0.985 512 I CA -1.035 60.235 61.300 -0.049 0.000 1.221 512 I CB 1.883 39.740 38.000 -0.237 0.000 1.366 512 I HN 0.327 nan 8.210 nan 0.000 0.467 513 V N 7.333 127.160 119.914 -0.146 0.000 2.349 513 V HA 0.376 4.501 4.120 0.008 0.000 0.284 513 V C -0.063 175.854 176.094 -0.295 0.000 1.014 513 V CA -0.497 61.620 62.300 -0.306 0.000 0.826 513 V CB 1.390 33.048 31.823 -0.275 0.000 1.009 513 V HN 0.485 nan 8.190 nan 0.000 0.431 514 L N 4.946 125.934 121.223 -0.391 0.000 2.312 514 L HA 0.644 4.989 4.340 0.008 0.000 0.281 514 L C 0.261 177.005 176.870 -0.210 0.000 1.070 514 L CA -0.012 54.588 54.840 -0.400 0.000 0.805 514 L CB 1.292 42.913 42.059 -0.731 0.000 1.174 514 L HN 0.658 nan 8.230 nan 0.000 0.434 515 E N 0.000 120.203 120.200 0.005 0.000 2.725 515 E HA 0.000 4.355 4.350 0.008 0.000 0.291 515 E CA 0.000 56.483 56.400 0.139 0.000 0.976 515 E CB 0.000 29.719 29.700 0.032 0.000 0.812 515 E HN 0.000 nan 8.360 nan 0.000 0.440