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 1c3o_1_B DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PEAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGISLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.119 176.117 0.003 0.000 1.063 2 I CA 0.000 61.301 61.300 0.001 0.000 1.566 2 I CB 0.000 38.000 38.000 -0.001 0.000 1.214 3 K N 5.599 126.002 120.400 0.005 0.000 2.414 3 K HA 0.535 4.855 4.320 0.000 0.000 0.251 3 K C -0.280 176.326 176.600 0.010 0.000 1.037 3 K CA -0.471 55.820 56.287 0.006 0.000 0.980 3 K CB 1.480 33.983 32.500 0.004 0.000 1.280 3 K HN 0.543 nan 8.250 nan 0.000 0.451 4 S N 1.440 117.149 115.700 0.014 0.000 2.584 4 S HA 0.522 4.992 4.470 0.000 0.000 0.270 4 S C -0.203 174.411 174.600 0.024 0.000 1.346 4 S CA -0.552 57.663 58.200 0.025 0.000 1.018 4 S CB 1.069 64.289 63.200 0.034 0.000 0.899 4 S HN 0.664 nan 8.310 nan 0.000 0.542 5 A N 1.265 124.106 122.820 0.036 0.000 2.574 5 A HA 0.751 5.071 4.320 0.000 0.000 0.297 5 A C -1.582 176.023 177.584 0.036 0.000 1.062 5 A CA -0.664 51.387 52.037 0.024 0.000 0.686 5 A CB 1.281 20.284 19.000 0.006 0.000 1.285 5 A HN 0.787 nan 8.150 nan 0.000 0.403 6 L N 1.577 122.806 121.223 0.010 0.000 2.482 6 L HA 0.878 5.219 4.340 0.000 0.000 0.263 6 L C -2.129 174.718 176.870 -0.038 0.000 0.957 6 L CA -0.514 54.311 54.840 -0.026 0.000 0.836 6 L CB 1.989 44.044 42.059 -0.007 0.000 1.324 6 L HN 0.917 nan 8.230 nan 0.000 0.406 7 L N 5.485 126.686 121.223 -0.036 0.000 2.362 7 L HA 0.900 5.240 4.340 0.000 0.000 0.275 7 L C -1.488 175.414 176.870 0.054 0.000 0.998 7 L CA -0.329 54.510 54.840 -0.002 0.000 0.820 7 L CB 2.009 44.056 42.059 -0.020 0.000 1.270 7 L HN 0.480 nan 8.230 nan 0.000 0.415 8 V N 5.776 125.707 119.914 0.029 0.000 2.656 8 V HA 0.515 4.635 4.120 0.000 0.000 0.307 8 V C -0.022 176.105 176.094 0.055 0.000 1.051 8 V CA -0.652 61.676 62.300 0.046 0.000 0.893 8 V CB 1.748 33.573 31.823 0.004 0.000 0.999 8 V HN 0.693 nan 8.190 nan 0.000 0.426 9 L N 1.956 123.234 121.223 0.092 0.000 2.358 9 L HA 0.486 4.826 4.340 0.000 0.000 0.268 9 L C 1.600 178.504 176.870 0.056 0.000 1.032 9 L CA -0.490 54.395 54.840 0.076 0.000 0.805 9 L CB 1.440 43.571 42.059 0.120 0.000 1.253 9 L HN 0.706 nan 8.230 nan 0.000 0.452 10 E N 0.827 121.060 120.200 0.055 0.000 2.086 10 E HA -0.289 4.061 4.350 0.000 0.000 0.200 10 E C 1.060 177.688 176.600 0.047 0.000 1.012 10 E CA 2.110 58.543 56.400 0.056 0.000 0.812 10 E CB 0.037 29.776 29.700 0.065 0.000 0.743 10 E HN 0.779 nan 8.360 nan 0.000 0.453 11 D N -1.253 119.176 120.400 0.048 0.000 2.392 11 D HA -0.063 4.577 4.640 0.000 0.000 0.228 11 D C 1.270 177.585 176.300 0.024 0.000 1.003 11 D CA 1.092 55.114 54.000 0.037 0.000 0.917 11 D CB 0.076 40.900 40.800 0.040 0.000 0.890 11 D HN 0.330 nan 8.370 nan 0.000 0.532 12 G N -0.921 107.892 108.800 0.023 0.000 2.213 12 G HA2 -0.255 3.705 3.960 0.000 0.000 0.236 12 G HA3 -0.255 3.705 3.960 0.000 0.000 0.236 12 G C 0.438 175.326 174.900 -0.020 0.000 0.991 12 G CA 0.201 45.304 45.100 0.004 0.000 0.629 12 G HN 0.469 nan 8.290 nan 0.000 0.517 13 T N 2.404 116.949 114.554 -0.015 0.000 2.853 13 T HA 0.456 4.806 4.350 0.000 0.000 0.298 13 T C 0.288 174.902 174.700 -0.144 0.000 0.978 13 T CA 0.582 62.625 62.100 -0.096 0.000 1.152 13 T CB 0.873 69.724 68.868 -0.027 0.000 0.914 13 T HN 0.530 nan 8.240 nan 0.000 0.539 14 Q N 2.207 121.792 119.800 -0.359 0.000 2.337 14 Q HA 0.583 4.923 4.340 0.000 0.000 0.266 14 Q C -1.229 174.341 176.000 -0.717 0.000 1.023 14 Q CA -0.643 54.931 55.803 -0.382 0.000 0.829 14 Q CB 1.909 30.459 28.738 -0.312 0.000 1.306 14 Q HN 0.577 nan 8.270 nan 0.000 0.449 15 F N 1.444 121.198 119.950 -0.327 0.000 2.499 15 F HA 0.328 4.855 4.527 0.000 0.000 0.333 15 F C -0.084 175.515 175.800 -0.336 0.000 1.138 15 F CA -0.833 57.026 58.000 -0.236 0.000 0.945 15 F CB 1.361 40.278 39.000 -0.138 0.000 1.181 15 F HN 0.432 nan 8.300 nan 0.000 0.435 16 H N 2.277 121.398 119.070 0.085 0.000 2.488 16 H HA 0.687 5.243 4.556 0.000 0.000 0.322 16 H C 0.196 175.547 175.328 0.038 0.000 1.078 16 H CA -0.364 55.710 56.048 0.044 0.000 1.260 16 H CB 1.752 31.514 29.762 0.001 0.000 1.425 16 H HN 0.882 nan 8.280 nan 0.000 0.471 17 G N 2.205 111.080 108.800 0.125 0.000 3.000 17 G HA2 0.311 4.272 3.960 0.000 0.000 0.170 17 G HA3 0.311 4.272 3.960 0.000 0.000 0.170 17 G C -0.874 174.053 174.900 0.044 0.000 1.160 17 G CA -0.762 44.380 45.100 0.070 0.000 0.945 17 G HN 0.541 nan 8.290 nan 0.000 0.593 18 R N -0.417 120.094 120.500 0.017 0.000 2.750 18 R HA 0.736 5.076 4.340 0.000 0.000 0.281 18 R C -0.495 175.805 176.300 -0.001 0.000 0.972 18 R CA -0.278 55.828 56.100 0.009 0.000 0.912 18 R CB 1.885 32.188 30.300 0.004 0.000 1.187 18 R HN 0.768 nan 8.270 nan 0.000 0.464 19 A N 3.917 126.738 122.820 0.001 0.000 2.450 19 A HA 0.316 4.636 4.320 0.000 0.000 0.255 19 A C 0.826 178.407 177.584 -0.005 0.000 1.096 19 A CA -0.445 51.590 52.037 -0.003 0.000 0.778 19 A CB -0.307 18.693 19.000 0.000 0.000 1.031 19 A HN 0.879 nan 8.150 nan 0.000 0.494 20 I N -0.243 120.322 120.570 -0.009 0.000 4.442 20 I HA 0.487 4.657 4.170 0.000 0.000 0.331 20 I C 0.639 176.757 176.117 0.002 0.000 1.364 20 I CA 0.160 61.457 61.300 -0.006 0.000 1.207 20 I CB 0.308 38.299 38.000 -0.015 0.000 1.298 20 I HN 0.566 nan 8.210 nan 0.000 0.463 21 G N 1.116 109.915 108.800 -0.001 0.000 3.257 21 G HA2 0.750 4.711 3.960 0.000 0.000 0.205 21 G HA3 0.750 4.711 3.960 0.000 0.000 0.205 21 G C -0.440 174.459 174.900 -0.001 0.000 1.234 21 G CA -0.335 44.768 45.100 0.004 0.000 0.918 21 G HN 0.317 nan 8.290 nan 0.000 0.602 22 A N -0.793 122.024 122.820 -0.006 0.000 2.536 22 A HA 0.474 4.794 4.320 0.000 0.000 0.234 22 A C 0.701 178.280 177.584 -0.009 0.000 1.076 22 A CA 0.664 52.696 52.037 -0.010 0.000 0.769 22 A CB -0.464 18.528 19.000 -0.015 0.000 1.020 22 A HN 0.663 nan 8.150 nan 0.000 0.508 23 T N 0.719 115.269 114.554 -0.008 0.000 2.889 23 T HA 0.625 4.975 4.350 0.000 0.000 0.291 23 T C 0.710 175.405 174.700 -0.007 0.000 0.995 23 T CA 0.640 62.736 62.100 -0.006 0.000 1.092 23 T CB 1.176 70.041 68.868 -0.004 0.000 0.954 23 T HN 1.895 nan 8.240 nan 0.000 0.506 24 G N 1.385 110.182 108.800 -0.006 0.000 2.334 24 G HA2 0.383 4.343 3.960 0.000 0.000 0.249 24 G HA3 0.383 4.343 3.960 0.000 0.000 0.249 24 G C -0.867 174.028 174.900 -0.009 0.000 1.327 24 G CA -0.151 44.945 45.100 -0.007 0.000 0.979 24 G HN 1.104 nan 8.290 nan 0.000 0.471 25 S N -0.924 114.770 115.700 -0.010 0.000 2.599 25 S HA 0.983 5.453 4.470 0.000 0.000 0.287 25 S C -0.469 174.116 174.600 -0.024 0.000 1.105 25 S CA 0.689 58.880 58.200 -0.015 0.000 0.899 25 S CB 1.783 64.978 63.200 -0.008 0.000 1.100 25 S HN 2.509 nan 8.310 nan 0.000 0.482 26 A N 1.747 124.543 122.820 -0.039 0.000 2.459 26 A HA 0.738 5.058 4.320 0.000 0.000 0.296 26 A C -1.380 176.145 177.584 -0.098 0.000 1.039 26 A CA -0.626 51.375 52.037 -0.060 0.000 0.698 26 A CB 1.570 20.532 19.000 -0.063 0.000 1.261 26 A HN 1.176 nan 8.150 nan 0.000 0.405 27 V N 1.209 121.039 119.914 -0.140 0.000 2.656 27 V HA 0.958 5.078 4.120 0.000 0.000 0.307 27 V C 0.554 176.321 176.094 -0.545 0.000 1.051 27 V CA 0.323 62.461 62.300 -0.269 0.000 0.893 27 V CB 1.431 33.153 31.823 -0.170 0.000 0.999 27 V HN 1.810 nan 8.190 nan 0.000 0.426 28 G N 2.670 111.002 108.800 -0.781 0.000 2.430 28 G HA2 0.451 4.411 3.960 0.000 0.000 0.300 28 G HA3 0.451 4.411 3.960 0.000 0.000 0.300 28 G C -1.581 172.952 174.900 -0.611 0.000 1.330 28 G CA -0.655 43.872 45.100 -0.954 0.000 0.813 28 G HN 0.721 nan 8.290 nan 0.000 0.487 29 E N -0.450 119.601 120.200 -0.250 0.000 2.338 29 E HA 0.468 4.818 4.350 0.000 0.000 0.272 29 E C -0.379 176.181 176.600 -0.066 0.000 1.029 29 E CA -0.469 55.916 56.400 -0.025 0.000 0.872 29 E CB 1.258 31.033 29.700 0.126 0.000 1.015 29 E HN 0.249 nan 8.360 nan 0.000 0.417 30 V N 5.738 125.620 119.914 -0.054 0.000 2.432 30 V HA 0.288 4.408 4.120 0.000 0.000 0.275 30 V C 0.172 176.224 176.094 -0.071 0.000 1.043 30 V CA -0.404 61.850 62.300 -0.078 0.000 0.925 30 V CB 0.864 32.639 31.823 -0.081 0.000 0.985 30 V HN 0.560 nan 8.190 nan 0.000 0.466 31 V N 2.773 122.611 119.914 -0.126 0.000 3.074 31 V HA 0.827 4.948 4.120 0.000 0.000 0.314 31 V C -0.870 175.136 176.094 -0.146 0.000 1.117 31 V CA -1.039 61.128 62.300 -0.221 0.000 1.014 31 V CB 2.084 33.607 31.823 -0.499 0.000 1.057 31 V HN 0.738 nan 8.190 nan 0.000 0.438 32 F N 0.937 120.765 119.950 -0.203 0.000 2.520 32 F HA 0.793 5.320 4.527 0.000 0.000 0.322 32 F C -0.812 174.963 175.800 -0.040 0.000 1.103 32 F CA -1.120 56.801 58.000 -0.132 0.000 0.926 32 F CB 1.666 40.591 39.000 -0.126 0.000 1.154 32 F HN 0.658 nan 8.300 nan 0.000 0.453 33 N N 2.062 120.884 118.700 0.203 0.000 2.354 33 N HA 0.181 4.922 4.740 0.000 0.000 0.287 33 N C 0.346 176.014 175.510 0.263 0.000 1.016 33 N CA 0.005 53.183 53.050 0.215 0.000 0.871 33 N CB 2.181 40.741 38.487 0.122 0.000 1.299 33 N HN 0.934 nan 8.380 nan 0.000 0.482 34 T N -0.882 113.852 114.554 0.301 0.000 3.148 34 T HA 0.069 4.419 4.350 0.000 0.000 0.253 34 T C 0.215 175.033 174.700 0.195 0.000 1.134 34 T CA -0.078 62.175 62.100 0.255 0.000 1.051 34 T CB -0.317 68.718 68.868 0.278 0.000 0.959 34 T HN 0.318 nan 8.240 nan 0.000 0.525 35 S N 2.270 118.080 115.700 0.183 0.000 2.506 35 S HA 0.218 4.688 4.470 0.000 0.000 0.291 35 S C 1.080 175.761 174.600 0.134 0.000 1.230 35 S CA -0.295 57.991 58.200 0.143 0.000 1.107 35 S CB 0.256 63.536 63.200 0.134 0.000 0.942 35 S HN 0.418 nan 8.310 nan 0.000 0.502 36 M N 2.069 121.707 119.600 0.063 0.000 2.476 36 M HA -0.035 4.445 4.480 0.000 0.000 0.262 36 M C 1.049 177.327 176.300 -0.037 0.000 1.079 36 M CA 0.621 55.886 55.300 -0.057 0.000 1.104 36 M CB -0.384 32.075 32.600 -0.234 0.000 1.409 36 M HN 0.816 nan 8.290 nan 0.000 0.467 37 T N -4.626 109.945 114.554 0.029 0.000 2.841 37 T HA 0.658 5.008 4.350 0.000 0.000 0.296 37 T C 0.597 175.311 174.700 0.022 0.000 1.166 37 T CA -0.104 62.017 62.100 0.035 0.000 1.007 37 T CB 1.974 70.825 68.868 -0.028 0.000 1.253 37 T HN 0.265 nan 8.240 nan 0.000 0.511 38 G N 0.367 109.113 108.800 -0.090 0.000 2.132 38 G HA2 -0.323 3.637 3.960 0.000 0.000 0.234 38 G HA3 -0.323 3.637 3.960 0.000 0.000 0.234 38 G C 0.509 175.341 174.900 -0.113 0.000 0.989 38 G CA 0.905 45.925 45.100 -0.134 0.000 0.676 38 G HN 1.464 nan 8.290 nan 0.000 0.522 39 Y N -0.982 119.314 120.300 -0.007 0.000 2.151 39 Y HA -0.179 4.371 4.550 0.000 0.000 0.284 39 Y C 2.509 178.392 175.900 -0.027 0.000 1.166 39 Y CA 2.147 60.239 58.100 -0.012 0.000 1.163 39 Y CB -0.721 37.737 38.460 -0.004 0.000 0.974 39 Y HN 0.446 nan 8.280 nan 0.000 0.511 40 Q N 0.589 120.184 119.800 -0.341 0.000 2.084 40 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 40 Q C 1.826 177.782 176.000 -0.073 0.000 0.978 40 Q CA 2.033 57.735 55.803 -0.169 0.000 0.844 40 Q CB -0.037 28.480 28.738 -0.368 0.000 0.898 40 Q HN 0.640 nan 8.270 nan 0.000 0.426 41 E N 0.552 120.684 120.200 -0.113 0.000 2.110 41 E HA -0.152 4.198 4.350 0.000 0.000 0.193 41 E C 1.845 178.475 176.600 0.050 0.000 0.988 41 E CA 1.241 57.618 56.400 -0.038 0.000 0.804 41 E CB -0.095 29.570 29.700 -0.059 0.000 0.745 41 E HN 0.425 nan 8.360 nan 0.000 0.458 42 I N 0.293 120.904 120.570 0.067 0.000 2.179 42 I HA -0.286 3.884 4.170 0.000 0.000 0.242 42 I C 2.114 178.329 176.117 0.163 0.000 1.088 42 I CA 1.048 62.443 61.300 0.157 0.000 1.357 42 I CB -0.217 37.832 38.000 0.081 0.000 1.051 42 I HN 0.124 nan 8.210 nan 0.000 0.409 43 L N 0.287 121.567 121.223 0.095 0.000 2.079 43 L HA -0.192 4.148 4.340 0.000 0.000 0.210 43 L C 2.261 179.230 176.870 0.165 0.000 1.081 43 L CA 1.830 56.731 54.840 0.101 0.000 0.752 43 L CB -0.775 41.360 42.059 0.128 0.000 0.896 43 L HN 0.426 nan 8.230 nan 0.000 0.433 44 T N -4.293 110.359 114.554 0.163 0.000 3.272 44 T HA 0.020 4.370 4.350 0.000 0.000 0.250 44 T C 0.276 175.103 174.700 0.212 0.000 1.082 44 T CA -0.403 61.813 62.100 0.195 0.000 0.968 44 T CB -0.399 68.553 68.868 0.141 0.000 1.015 44 T HN 0.018 nan 8.240 nan 0.000 0.563 45 D N 2.198 122.734 120.400 0.227 0.000 2.316 45 D HA 0.266 4.906 4.640 0.000 0.000 0.245 45 D C -1.661 174.684 176.300 0.075 0.000 1.171 45 D CA -2.707 51.367 54.000 0.124 0.000 0.856 45 D CB 1.881 42.766 40.800 0.141 0.000 1.090 45 D HN -0.042 nan 8.370 nan 0.000 0.476 46 P HA -0.093 nan 4.420 nan 0.000 0.220 46 P C 1.085 178.325 177.300 -0.100 0.000 1.148 46 P CA 0.763 63.593 63.100 -0.450 0.000 0.803 46 P CB 0.200 31.525 31.700 -0.625 0.000 0.782 47 S N -1.643 113.988 115.700 -0.115 0.000 2.440 47 S HA -0.174 4.296 4.470 0.000 0.000 0.238 47 S C 1.203 175.733 174.600 -0.118 0.000 1.010 47 S CA 1.094 59.214 58.200 -0.134 0.000 0.972 47 S CB -1.131 61.934 63.200 -0.225 0.000 0.774 47 S HN 0.235 nan 8.310 nan 0.000 0.501 48 Y N 1.851 122.205 120.300 0.089 0.000 2.490 48 Y HA 0.318 4.868 4.550 0.000 0.000 0.281 48 Y C 1.350 177.319 175.900 0.116 0.000 1.174 48 Y CA -0.879 57.279 58.100 0.098 0.000 1.295 48 Y CB -0.559 37.949 38.460 0.079 0.000 1.062 48 Y HN 0.078 nan 8.280 nan 0.000 0.522 49 S N 1.381 117.232 115.700 0.251 0.000 2.563 49 S HA -0.017 4.453 4.470 0.000 0.000 0.294 49 S C 0.943 175.661 174.600 0.198 0.000 1.279 49 S CA -0.010 58.330 58.200 0.233 0.000 1.069 49 S CB 0.016 63.347 63.200 0.219 0.000 0.828 49 S HN 0.610 nan 8.310 nan 0.000 0.497 50 R N 1.124 121.721 120.500 0.162 0.000 3.951 50 R HA -0.152 4.188 4.340 0.000 0.000 0.352 50 R C -0.438 175.906 176.300 0.074 0.000 1.178 50 R CA 0.971 57.155 56.100 0.140 0.000 0.949 50 R CB -2.064 28.401 30.300 0.275 0.000 1.452 50 R HN 0.769 nan 8.270 nan 0.000 0.540 51 Q N 0.209 120.059 119.800 0.084 0.000 2.353 51 Q HA 0.554 4.894 4.340 0.000 0.000 0.268 51 Q C -0.381 175.604 176.000 -0.025 0.000 1.045 51 Q CA -0.806 55.026 55.803 0.048 0.000 0.811 51 Q CB 2.098 30.938 28.738 0.170 0.000 1.305 51 Q HN 0.121 nan 8.270 nan 0.000 0.447 52 I N 2.618 123.134 120.570 -0.089 0.000 2.297 52 I HA 0.162 4.332 4.170 0.000 0.000 0.291 52 I C -0.561 175.471 176.117 -0.142 0.000 1.033 52 I CA -0.551 60.679 61.300 -0.118 0.000 1.253 52 I CB 1.139 39.056 38.000 -0.138 0.000 1.396 52 I HN 0.255 nan 8.210 nan 0.000 0.476 53 V N 6.003 125.812 119.914 -0.175 0.000 2.408 53 V HA 0.191 4.311 4.120 0.000 0.000 0.267 53 V C 0.421 176.409 176.094 -0.177 0.000 1.047 53 V CA -0.240 61.916 62.300 -0.239 0.000 0.937 53 V CB 0.933 32.520 31.823 -0.394 0.000 0.999 53 V HN 0.662 nan 8.190 nan 0.000 0.472 54 T N 7.251 121.716 114.554 -0.147 0.000 2.767 54 T HA 0.608 4.958 4.350 0.000 0.000 0.284 54 T C -0.220 174.449 174.700 -0.052 0.000 0.973 54 T CA -0.285 61.750 62.100 -0.108 0.000 0.996 54 T CB 0.724 69.531 68.868 -0.101 0.000 0.927 54 T HN 0.357 nan 8.240 nan 0.000 0.456 55 L N 3.147 124.336 121.223 -0.057 0.000 2.295 55 L HA 0.368 4.709 4.340 0.000 0.000 0.285 55 L C 1.939 178.802 176.870 -0.011 0.000 1.035 55 L CA -0.799 54.041 54.840 0.000 0.000 0.806 55 L CB 1.441 43.509 42.059 0.015 0.000 1.214 55 L HN 0.797 nan 8.230 nan 0.000 0.426 56 T N -0.933 113.648 114.554 0.044 0.000 2.942 56 T HA -0.136 4.214 4.350 0.000 0.000 0.265 56 T C 0.646 175.354 174.700 0.014 0.000 1.062 56 T CA 0.490 62.589 62.100 -0.002 0.000 1.139 56 T CB -0.230 68.650 68.868 0.019 0.000 0.883 56 T HN 0.331 nan 8.240 nan 0.000 0.468 57 Y N 5.336 125.628 120.300 -0.013 0.000 2.605 57 Y HA 0.241 4.791 4.550 0.000 0.000 0.336 57 Y C -1.493 174.372 175.900 -0.059 0.000 1.111 57 Y CA -3.175 54.917 58.100 -0.012 0.000 1.422 57 Y CB 0.713 39.194 38.460 0.036 0.000 1.193 57 Y HN 0.008 nan 8.280 nan 0.000 0.526 58 P HA -0.237 nan 4.420 nan 0.000 0.215 58 P C -0.202 176.641 177.300 -0.762 0.000 1.163 58 P CA 1.709 64.362 63.100 -0.745 0.000 0.894 58 P CB 0.010 31.282 31.700 -0.713 0.000 0.791 59 H N 0.193 118.789 119.070 -0.789 0.000 2.911 59 H HA 0.200 4.756 4.556 0.000 0.000 0.273 59 H C 0.177 175.421 175.328 -0.140 0.000 1.157 59 H CA -0.212 55.643 56.048 -0.322 0.000 1.402 59 H CB -0.018 29.673 29.762 -0.119 0.000 1.463 59 H HN 0.077 nan 8.280 nan 0.000 0.475 60 I N 1.924 122.429 120.570 -0.109 0.000 2.354 60 I HA 0.217 4.387 4.170 0.000 0.000 0.286 60 I C 1.232 177.051 176.117 -0.497 0.000 1.007 60 I CA -0.033 61.091 61.300 -0.294 0.000 1.167 60 I CB 1.133 38.955 38.000 -0.296 0.000 1.320 60 I HN 0.887 nan 8.210 nan 0.000 0.458 61 G N 5.270 113.630 108.800 -0.733 0.000 2.273 61 G HA2 -0.223 3.737 3.960 0.000 0.000 0.162 61 G HA3 -0.223 3.737 3.960 0.000 0.000 0.162 61 G C 0.788 175.681 174.900 -0.011 0.000 1.006 61 G CA -0.360 44.471 45.100 -0.448 0.000 0.704 61 G HN 0.441 nan 8.290 nan 0.000 0.487 62 N N 0.678 119.413 118.700 0.059 0.000 2.184 62 N HA -0.129 4.611 4.740 0.000 0.000 0.190 62 N C 2.292 177.874 175.510 0.120 0.000 1.011 62 N CA 2.182 55.291 53.050 0.099 0.000 0.867 62 N CB -0.273 38.283 38.487 0.116 0.000 0.993 62 N HN 1.111 nan 8.380 nan 0.000 0.433 63 V N -4.013 116.026 119.914 0.207 0.000 3.542 63 V HA 0.539 4.659 4.120 0.000 0.000 0.296 63 V C 1.153 177.284 176.094 0.063 0.000 1.364 63 V CA 0.164 62.520 62.300 0.094 0.000 1.118 63 V CB -0.430 31.402 31.823 0.014 0.000 0.972 63 V HN 0.340 nan 8.190 nan 0.000 0.430 64 G N 1.491 110.376 108.800 0.142 0.000 2.528 64 G HA2 -0.106 3.854 3.960 0.000 0.000 0.262 64 G HA3 -0.106 3.854 3.960 0.000 0.000 0.262 64 G C 0.122 175.026 174.900 0.006 0.000 1.200 64 G CA 0.794 45.934 45.100 0.067 0.000 0.951 64 G HN 1.896 nan 8.290 nan 0.000 0.566 65 T N -2.116 112.364 114.554 -0.124 0.000 2.843 65 T HA 0.726 5.076 4.350 0.000 0.000 0.302 65 T C -0.711 173.853 174.700 -0.227 0.000 1.232 65 T CA 0.246 62.171 62.100 -0.292 0.000 1.009 65 T CB 2.155 70.656 68.868 -0.612 0.000 1.254 65 T HN 2.394 nan 8.240 nan 0.000 0.504 66 N N -0.786 117.764 118.700 -0.250 0.000 2.598 66 N HA 0.388 5.128 4.740 0.000 0.000 0.263 66 N C -0.389 175.058 175.510 -0.105 0.000 1.254 66 N CA -0.792 52.171 53.050 -0.145 0.000 0.863 66 N CB 0.979 39.376 38.487 -0.150 0.000 1.586 66 N HN 0.353 nan 8.380 nan 0.000 0.491 67 D N 0.530 120.920 120.400 -0.018 0.000 2.123 67 D HA -0.120 4.520 4.640 0.000 0.000 0.196 67 D C 1.869 178.171 176.300 0.004 0.000 0.992 67 D CA 2.107 56.127 54.000 0.033 0.000 0.833 67 D CB -0.586 40.257 40.800 0.072 0.000 0.954 67 D HN 0.713 nan 8.370 nan 0.000 0.455 68 A N 0.817 123.620 122.820 -0.028 0.000 2.024 68 A HA -0.180 4.140 4.320 0.000 0.000 0.220 68 A C 1.328 178.816 177.584 -0.160 0.000 1.164 68 A CA 1.527 53.524 52.037 -0.067 0.000 0.643 68 A CB -0.260 18.682 19.000 -0.096 0.000 0.806 68 A HN 0.042 nan 8.150 nan 0.000 0.451 69 D N 0.481 120.763 120.400 -0.197 0.000 2.319 69 D HA 0.099 4.740 4.640 0.000 0.000 0.230 69 D C -0.094 176.131 176.300 -0.124 0.000 1.094 69 D CA 0.173 54.041 54.000 -0.220 0.000 0.856 69 D CB 0.025 40.640 40.800 -0.309 0.000 0.915 69 D HN 0.596 nan 8.370 nan 0.000 0.517 70 E N 0.711 120.885 120.200 -0.043 0.000 2.197 70 E HA 0.116 4.466 4.350 0.000 0.000 0.281 70 E C 0.659 177.288 176.600 0.048 0.000 0.995 70 E CA -0.304 56.114 56.400 0.029 0.000 0.808 70 E CB 1.548 31.303 29.700 0.093 0.000 1.093 70 E HN -0.091 nan 8.360 nan 0.000 0.394 71 E N 0.847 121.080 120.200 0.055 0.000 2.447 71 E HA 0.011 4.361 4.350 0.000 0.000 0.195 71 E C 0.410 177.048 176.600 0.064 0.000 1.028 71 E CA 0.287 56.716 56.400 0.048 0.000 0.876 71 E CB 0.485 30.203 29.700 0.031 0.000 0.885 71 E HN 0.491 nan 8.360 nan 0.000 0.500 72 S N -1.671 114.096 115.700 0.110 0.000 2.727 72 S HA 0.191 4.661 4.470 0.000 0.000 0.278 72 S C 0.873 175.585 174.600 0.186 0.000 1.186 72 S CA 0.041 58.326 58.200 0.142 0.000 0.836 72 S CB 1.054 64.332 63.200 0.131 0.000 1.186 72 S HN -0.086 nan 8.310 nan 0.000 0.499 73 S N 0.019 115.844 115.700 0.208 0.000 2.474 73 S HA 0.071 4.541 4.470 0.000 0.000 0.235 73 S C 0.628 175.340 174.600 0.187 0.000 0.997 73 S CA 1.018 59.327 58.200 0.182 0.000 0.949 73 S CB -0.860 62.426 63.200 0.144 0.000 0.766 73 S HN 0.964 nan 8.310 nan 0.000 0.517 74 Q N -1.003 118.909 119.800 0.187 0.000 2.831 74 Q HA 0.624 4.964 4.340 0.000 0.000 0.322 74 Q C -1.553 174.422 176.000 -0.043 0.000 0.923 74 Q CA -1.197 54.645 55.803 0.066 0.000 0.767 74 Q CB 1.469 30.182 28.738 -0.042 0.000 1.469 74 Q HN -0.021 nan 8.270 nan 0.000 0.496 75 V N 2.419 122.231 119.914 -0.170 0.000 2.353 75 V HA 0.098 4.218 4.120 0.000 0.000 0.264 75 V C 0.793 176.802 176.094 -0.142 0.000 1.049 75 V CA -0.232 61.989 62.300 -0.133 0.000 0.896 75 V CB 0.054 31.755 31.823 -0.205 0.000 1.025 75 V HN 0.721 nan 8.190 nan 0.000 0.475 76 H N 3.130 122.241 119.070 0.069 0.000 2.436 76 H HA 0.135 4.691 4.556 0.000 0.000 0.294 76 H C 1.560 176.949 175.328 0.101 0.000 1.048 76 H CA 0.823 56.929 56.048 0.097 0.000 1.353 76 H CB 0.385 30.217 29.762 0.116 0.000 1.414 76 H HN 0.688 nan 8.280 nan 0.000 0.536 77 A N 1.616 124.541 122.820 0.174 0.000 2.565 77 A HA -0.084 4.236 4.320 0.000 0.000 0.237 77 A C 1.540 179.146 177.584 0.037 0.000 1.053 77 A CA 0.062 52.156 52.037 0.094 0.000 0.755 77 A CB 0.420 19.424 19.000 0.006 0.000 0.980 77 A HN 0.291 nan 8.150 nan 0.000 0.506 78 Q N 1.368 121.180 119.800 0.019 0.000 2.187 78 Q HA 0.238 4.578 4.340 0.000 0.000 0.199 78 Q C 0.690 176.665 176.000 -0.042 0.000 0.957 78 Q CA 1.713 57.506 55.803 -0.015 0.000 0.857 78 Q CB 0.035 28.746 28.738 -0.045 0.000 0.929 78 Q HN 1.121 nan 8.270 nan 0.000 0.453 79 G N -0.817 107.950 108.800 -0.056 0.000 2.646 79 G HA2 0.486 4.446 3.960 0.000 0.000 0.291 79 G HA3 0.486 4.446 3.960 0.000 0.000 0.291 79 G C -2.365 172.486 174.900 -0.081 0.000 1.445 79 G CA -0.595 44.465 45.100 -0.067 0.000 0.814 79 G HN 0.112 nan 8.290 nan 0.000 0.495 80 L N 0.695 121.872 121.223 -0.076 0.000 2.381 80 L HA 0.797 5.137 4.340 0.000 0.000 0.274 80 L C -1.029 175.783 176.870 -0.097 0.000 0.988 80 L CA -0.790 53.999 54.840 -0.086 0.000 0.824 80 L CB 2.175 44.199 42.059 -0.059 0.000 1.263 80 L HN 0.392 nan 8.230 nan 0.000 0.410 81 V N 6.777 126.619 119.914 -0.120 0.000 2.376 81 V HA 0.549 4.669 4.120 0.000 0.000 0.287 81 V C 0.057 176.069 176.094 -0.137 0.000 1.015 81 V CA -0.405 61.813 62.300 -0.137 0.000 0.834 81 V CB 1.117 32.833 31.823 -0.179 0.000 1.001 81 V HN 0.763 nan 8.190 nan 0.000 0.428 82 I N 2.017 122.509 120.570 -0.130 0.000 3.239 82 I HA 0.726 4.896 4.170 0.000 0.000 0.314 82 I C 0.727 176.754 176.117 -0.149 0.000 1.126 82 I CA -1.048 60.167 61.300 -0.143 0.000 0.973 82 I CB 2.572 40.484 38.000 -0.147 0.000 1.252 82 I HN 0.427 nan 8.210 nan 0.000 0.463 83 R N 1.140 121.528 120.500 -0.187 0.000 2.105 83 R HA 0.251 4.591 4.340 0.000 0.000 0.214 83 R C -0.134 176.048 176.300 -0.197 0.000 1.091 83 R CA 1.159 57.142 56.100 -0.194 0.000 1.007 83 R CB 0.151 30.310 30.300 -0.236 0.000 0.912 83 R HN 0.855 nan 8.270 nan 0.000 0.450 84 D N -0.028 120.229 120.400 -0.238 0.000 2.890 84 D HA 0.109 4.749 4.640 0.000 0.000 0.233 84 D C -1.617 174.627 176.300 -0.094 0.000 1.306 84 D CA -0.644 53.247 54.000 -0.181 0.000 0.929 84 D CB 1.570 42.192 40.800 -0.297 0.000 1.512 84 D HN 0.085 nan 8.370 nan 0.000 0.568 85 L N 6.101 127.294 121.223 -0.051 0.000 2.268 85 L HA 0.417 4.757 4.340 0.000 0.000 0.289 85 L C -2.189 174.689 176.870 0.014 0.000 1.064 85 L CA -1.133 53.687 54.840 -0.035 0.000 0.824 85 L CB 0.823 42.858 42.059 -0.040 0.000 1.202 85 L HN 0.206 nan 8.230 nan 0.000 0.433 86 P HA -0.068 nan 4.420 nan 0.000 0.267 86 P C 0.844 178.151 177.300 0.011 0.000 1.200 86 P CA -0.371 62.751 63.100 0.037 0.000 0.772 86 P CB 0.772 32.476 31.700 0.007 0.000 0.855 87 L N 2.007 123.235 121.223 0.008 0.000 2.013 87 L HA -0.099 4.241 4.340 0.000 0.000 0.212 87 L C 1.464 178.338 176.870 0.006 0.000 1.073 87 L CA 1.833 56.676 54.840 0.006 0.000 0.753 87 L CB -1.147 40.914 42.059 0.003 0.000 0.890 87 L HN 0.543 nan 8.230 nan 0.000 0.432 88 I N -5.290 115.283 120.570 0.004 0.000 3.174 88 I HA 0.728 4.898 4.170 0.000 0.000 0.313 88 I C -0.592 175.533 176.117 0.013 0.000 1.155 88 I CA -1.192 60.114 61.300 0.010 0.000 0.977 88 I CB 2.034 40.041 38.000 0.012 0.000 1.248 88 I HN -0.207 nan 8.210 nan 0.000 0.453 89 A N 1.657 124.490 122.820 0.021 0.000 2.317 89 A HA 0.731 5.051 4.320 0.000 0.000 0.327 89 A C -0.339 177.263 177.584 0.029 0.000 1.178 89 A CA -0.502 51.553 52.037 0.030 0.000 0.817 89 A CB 1.227 20.246 19.000 0.032 0.000 1.189 89 A HN 0.677 nan 8.150 nan 0.000 0.489 90 S N 2.590 118.311 115.700 0.035 0.000 2.279 90 S HA 0.457 4.927 4.470 0.000 0.000 0.176 90 S C -1.052 173.580 174.600 0.055 0.000 1.554 90 S CA -0.661 57.564 58.200 0.042 0.000 1.242 90 S CB -0.405 62.817 63.200 0.036 0.000 1.163 90 S HN 0.821 nan 8.310 nan 0.000 0.449 91 N N 2.539 121.269 118.700 0.050 0.000 2.516 91 N HA 0.146 4.886 4.740 0.000 0.000 0.268 91 N C 0.485 176.010 175.510 0.025 0.000 1.096 91 N CA -0.572 52.505 53.050 0.046 0.000 0.954 91 N CB 0.930 39.386 38.487 -0.052 0.000 1.676 91 N HN 0.414 nan 8.380 nan 0.000 0.490 92 F N 2.913 122.882 119.950 0.032 0.000 2.307 92 F HA 0.104 4.632 4.527 0.000 0.000 0.301 92 F C 1.544 177.369 175.800 0.042 0.000 1.076 92 F CA 0.686 58.709 58.000 0.038 0.000 1.383 92 F CB -0.020 39.005 39.000 0.042 0.000 1.055 92 F HN 0.328 nan 8.300 nan 0.000 0.526 93 R N 0.645 120.638 120.500 -0.845 0.000 2.297 93 R HA 0.023 4.363 4.340 0.000 0.000 0.197 93 R C 0.228 176.370 176.300 -0.264 0.000 0.943 93 R CA 0.231 55.970 56.100 -0.602 0.000 1.038 93 R CB -0.710 29.151 30.300 -0.732 0.000 0.957 93 R HN 0.303 nan 8.270 nan 0.000 0.484 94 N N 1.235 119.827 118.700 -0.181 0.000 2.513 94 N HA -0.046 4.695 4.740 0.000 0.000 0.268 94 N C 0.588 176.069 175.510 -0.049 0.000 1.180 94 N CA 0.511 53.501 53.050 -0.100 0.000 0.948 94 N CB 1.073 39.529 38.487 -0.052 0.000 1.083 94 N HN 0.036 nan 8.380 nan 0.000 0.455 95 T N -0.457 114.074 114.554 -0.037 0.000 3.016 95 T HA 0.269 4.619 4.350 0.000 0.000 0.271 95 T C 0.018 174.734 174.700 0.027 0.000 0.968 95 T CA -0.439 61.663 62.100 0.003 0.000 0.891 95 T CB -0.159 68.716 68.868 0.011 0.000 1.149 95 T HN 0.613 nan 8.240 nan 0.000 0.524 96 E N 1.657 121.868 120.200 0.019 0.000 2.451 96 E HA 0.301 4.651 4.350 0.000 0.000 0.295 96 E C -1.892 174.737 176.600 0.048 0.000 0.966 96 E CA -0.685 55.750 56.400 0.058 0.000 0.808 96 E CB 1.554 31.328 29.700 0.123 0.000 1.242 96 E HN 0.431 nan 8.360 nan 0.000 0.412 97 D N 2.917 123.354 120.400 0.063 0.000 2.382 97 D HA -0.013 4.627 4.640 0.000 0.000 0.240 97 D C 1.238 177.596 176.300 0.097 0.000 1.146 97 D CA -0.536 53.500 54.000 0.060 0.000 0.897 97 D CB 0.929 41.758 40.800 0.048 0.000 1.197 97 D HN 0.341 nan 8.370 nan 0.000 0.432 98 L N 2.516 123.785 121.223 0.077 0.000 1.971 98 L HA -0.212 4.128 4.340 0.000 0.000 0.215 98 L C 2.297 179.253 176.870 0.143 0.000 1.072 98 L CA 2.224 57.129 54.840 0.108 0.000 0.758 98 L CB -1.356 40.709 42.059 0.010 0.000 0.889 98 L HN 0.750 nan 8.230 nan 0.000 0.433 99 S N -1.413 114.334 115.700 0.077 0.000 2.365 99 S HA -0.238 4.232 4.470 0.000 0.000 0.225 99 S C 2.119 176.773 174.600 0.090 0.000 1.039 99 S CA 1.816 60.055 58.200 0.066 0.000 1.033 99 S CB -0.453 62.769 63.200 0.035 0.000 0.887 99 S HN 0.674 nan 8.310 nan 0.000 0.447 100 S N -0.050 115.711 115.700 0.101 0.000 2.359 100 S HA -0.136 4.334 4.470 0.000 0.000 0.224 100 S C 1.547 176.242 174.600 0.158 0.000 1.035 100 S CA 1.579 59.843 58.200 0.106 0.000 1.018 100 S CB -0.754 62.508 63.200 0.103 0.000 0.876 100 S HN 0.720 nan 8.310 nan 0.000 0.448 101 Y N 2.384 122.727 120.300 0.072 0.000 2.114 101 Y HA -0.185 4.365 4.550 0.000 0.000 0.282 101 Y C 1.978 177.968 175.900 0.150 0.000 1.165 101 Y CA 1.401 59.574 58.100 0.123 0.000 1.148 101 Y CB -0.556 37.966 38.460 0.105 0.000 0.972 101 Y HN 0.143 nan 8.280 nan 0.000 0.504 102 L N -0.043 121.283 121.223 0.171 0.000 1.989 102 L HA -0.313 4.027 4.340 0.000 0.000 0.211 102 L C 2.433 179.310 176.870 0.013 0.000 1.071 102 L CA 2.164 57.041 54.840 0.061 0.000 0.749 102 L CB -0.673 41.429 42.059 0.072 0.000 0.890 102 L HN 0.189 nan 8.230 nan 0.000 0.431 103 K N -0.312 120.102 120.400 0.022 0.000 2.063 103 K HA -0.243 4.077 4.320 0.000 0.000 0.208 103 K C 2.187 178.762 176.600 -0.041 0.000 1.048 103 K CA 1.545 57.829 56.287 -0.005 0.000 0.928 103 K CB -0.301 32.202 32.500 0.005 0.000 0.713 103 K HN 0.227 nan 8.250 nan 0.000 0.442 104 R N 0.630 121.098 120.500 -0.053 0.000 2.091 104 R HA -0.165 4.175 4.340 0.000 0.000 0.238 104 R C 1.511 177.631 176.300 -0.299 0.000 1.136 104 R CA 1.565 57.578 56.100 -0.146 0.000 0.959 104 R CB -0.182 30.045 30.300 -0.123 0.000 0.856 104 R HN 0.404 nan 8.270 nan 0.000 0.437 105 H N 0.375 119.305 119.070 -0.234 0.000 2.547 105 H HA 0.079 4.635 4.556 0.000 0.000 0.266 105 H C 0.065 175.305 175.328 -0.146 0.000 0.988 105 H CA 0.205 56.113 56.048 -0.233 0.000 1.147 105 H CB 0.109 29.655 29.762 -0.361 0.000 1.365 105 H HN 0.326 nan 8.280 nan 0.000 0.589 106 N N 0.939 119.607 118.700 -0.054 0.000 2.756 106 N HA -0.163 4.577 4.740 0.000 0.000 0.248 106 N C -0.833 174.665 175.510 -0.021 0.000 1.062 106 N CA 0.360 53.387 53.050 -0.040 0.000 0.696 106 N CB -1.018 37.438 38.487 -0.050 0.000 0.946 106 N HN 0.249 nan 8.380 nan 0.000 0.548 107 I N 0.895 121.459 120.570 -0.011 0.000 2.336 107 I HA 0.260 4.430 4.170 0.000 0.000 0.292 107 I C 1.020 177.129 176.117 -0.014 0.000 0.991 107 I CA -0.679 60.614 61.300 -0.012 0.000 1.227 107 I CB 1.506 39.502 38.000 -0.007 0.000 1.366 107 I HN -0.251 nan 8.210 nan 0.000 0.466 108 V N 6.058 125.959 119.914 -0.021 0.000 2.470 108 V HA 0.547 4.667 4.120 0.000 0.000 0.276 108 V C 0.562 176.638 176.094 -0.030 0.000 1.040 108 V CA -0.119 62.166 62.300 -0.023 0.000 1.008 108 V CB 0.940 32.747 31.823 -0.027 0.000 0.990 108 V HN 0.931 nan 8.190 nan 0.000 0.477 109 A N 6.192 128.996 122.820 -0.027 0.000 2.515 109 A HA 0.874 5.194 4.320 0.000 0.000 0.298 109 A C -1.109 176.455 177.584 -0.035 0.000 1.059 109 A CA -0.545 51.471 52.037 -0.035 0.000 0.698 109 A CB 1.565 20.549 19.000 -0.028 0.000 1.289 109 A HN 0.800 nan 8.150 nan 0.000 0.404 110 I N 1.055 121.596 120.570 -0.049 0.000 2.608 110 I HA 0.788 4.958 4.170 0.000 0.000 0.295 110 I C -0.040 176.043 176.117 -0.056 0.000 1.049 110 I CA -0.510 60.764 61.300 -0.044 0.000 1.063 110 I CB 1.858 39.832 38.000 -0.043 0.000 1.248 110 I HN 0.944 nan 8.210 nan 0.000 0.424 111 A N 3.938 126.731 122.820 -0.045 0.000 2.437 111 A HA 0.687 5.007 4.320 0.000 0.000 0.292 111 A C -0.529 177.030 177.584 -0.043 0.000 1.173 111 A CA -0.228 51.774 52.037 -0.058 0.000 0.785 111 A CB 0.924 19.890 19.000 -0.057 0.000 1.351 111 A HN 0.822 nan 8.150 nan 0.000 0.431 112 D N -1.671 118.695 120.400 -0.057 0.000 3.017 112 D HA -0.164 4.476 4.640 0.000 0.000 0.220 112 D C -0.112 176.180 176.300 -0.014 0.000 1.141 112 D CA 1.702 55.678 54.000 -0.039 0.000 0.848 112 D CB -2.191 38.596 40.800 -0.020 0.000 1.102 112 D HN 0.898 nan 8.370 nan 0.000 0.427 113 I N -3.243 117.315 120.570 -0.020 0.000 2.750 113 I HA 0.497 4.667 4.170 0.000 0.000 0.308 113 I C 0.326 176.448 176.117 0.008 0.000 1.016 113 I CA -0.843 60.478 61.300 0.036 0.000 1.098 113 I CB 1.368 39.413 38.000 0.075 0.000 1.279 113 I HN -0.314 nan 8.210 nan 0.000 0.454 114 D N 3.362 123.814 120.400 0.086 0.000 2.489 114 D HA 0.009 4.649 4.640 0.000 0.000 0.237 114 D C 1.367 177.659 176.300 -0.013 0.000 1.212 114 D CA 0.458 54.483 54.000 0.042 0.000 1.058 114 D CB 0.528 41.383 40.800 0.093 0.000 1.098 114 D HN 0.821 nan 8.370 nan 0.000 0.509 115 T N 0.868 115.359 114.554 -0.105 0.000 2.881 115 T HA -0.220 4.130 4.350 0.000 0.000 0.270 115 T C 1.886 176.480 174.700 -0.176 0.000 1.068 115 T CA 0.766 62.762 62.100 -0.174 0.000 1.131 115 T CB 0.048 68.811 68.868 -0.176 0.000 0.871 115 T HN 0.329 nan 8.240 nan 0.000 0.479 116 R N 1.429 121.847 120.500 -0.136 0.000 2.092 116 R HA 0.005 4.345 4.340 0.000 0.000 0.231 116 R C 2.615 178.836 176.300 -0.130 0.000 1.119 116 R CA 1.399 57.408 56.100 -0.152 0.000 0.970 116 R CB -0.218 30.011 30.300 -0.120 0.000 0.864 116 R HN 0.494 nan 8.270 nan 0.000 0.440 117 K N 0.350 120.723 120.400 -0.045 0.000 2.057 117 K HA -0.169 4.151 4.320 0.000 0.000 0.207 117 K C 2.040 178.656 176.600 0.027 0.000 1.049 117 K CA 1.297 57.598 56.287 0.024 0.000 0.931 117 K CB -0.186 32.392 32.500 0.129 0.000 0.714 117 K HN 0.149 nan 8.250 nan 0.000 0.440 118 L N 1.675 122.881 121.223 -0.028 0.000 1.989 118 L HA -0.178 4.162 4.340 0.000 0.000 0.211 118 L C 2.017 178.771 176.870 -0.193 0.000 1.071 118 L CA 2.212 56.937 54.840 -0.192 0.000 0.749 118 L CB -1.205 40.542 42.059 -0.519 0.000 0.890 118 L HN 0.209 nan 8.230 nan 0.000 0.431 119 T N 0.009 114.380 114.554 -0.306 0.000 2.635 119 T HA -0.234 4.116 4.350 0.000 0.000 0.267 119 T C 1.937 176.333 174.700 -0.508 0.000 1.040 119 T CA 1.998 63.747 62.100 -0.584 0.000 1.156 119 T CB -0.275 68.108 68.868 -0.809 0.000 0.863 119 T HN 0.384 nan 8.240 nan 0.000 0.430 120 R N 0.334 120.636 120.500 -0.330 0.000 2.193 120 R HA 0.019 4.359 4.340 0.000 0.000 0.229 120 R C 2.268 178.491 176.300 -0.129 0.000 1.110 120 R CA 0.671 56.633 56.100 -0.229 0.000 0.988 120 R CB -0.374 29.836 30.300 -0.151 0.000 0.871 120 R HN 0.249 nan 8.270 nan 0.000 0.458 121 L N 0.526 121.701 121.223 -0.079 0.000 2.131 121 L HA -0.012 4.328 4.340 0.000 0.000 0.206 121 L C 1.727 178.604 176.870 0.012 0.000 1.087 121 L CA 1.497 56.335 54.840 -0.003 0.000 0.767 121 L CB -0.209 41.888 42.059 0.064 0.000 0.917 121 L HN 0.069 nan 8.230 nan 0.000 0.441 122 L N -0.478 120.746 121.223 0.002 0.000 2.072 122 L HA -0.117 4.223 4.340 0.000 0.000 0.205 122 L C 2.808 179.717 176.870 0.066 0.000 1.079 122 L CA 1.427 56.315 54.840 0.080 0.000 0.752 122 L CB -0.599 41.575 42.059 0.191 0.000 0.906 122 L HN 0.292 nan 8.230 nan 0.000 0.436 123 R N 0.102 120.547 120.500 -0.093 0.000 2.091 123 R HA -0.186 4.155 4.340 0.000 0.000 0.238 123 R C 2.133 178.467 176.300 0.057 0.000 1.136 123 R CA 1.519 57.469 56.100 -0.250 0.000 0.959 123 R CB -0.016 30.064 30.300 -0.368 0.000 0.856 123 R HN 0.271 nan 8.270 nan 0.000 0.437 124 E N 0.516 120.729 120.200 0.022 0.000 2.072 124 E HA -0.087 4.263 4.350 0.000 0.000 0.190 124 E C 1.440 178.089 176.600 0.081 0.000 0.982 124 E CA 1.213 57.644 56.400 0.052 0.000 0.803 124 E CB 0.110 29.819 29.700 0.016 0.000 0.755 124 E HN 0.322 nan 8.360 nan 0.000 0.453 125 K N -0.342 120.105 120.400 0.078 0.000 2.358 125 K HA 0.233 4.553 4.320 0.000 0.000 0.200 125 K C 0.367 177.030 176.600 0.104 0.000 1.030 125 K CA 0.441 56.776 56.287 0.080 0.000 1.097 125 K CB 1.221 33.756 32.500 0.058 0.000 0.862 125 K HN 0.166 nan 8.250 nan 0.000 0.534 126 G N 1.429 110.323 108.800 0.157 0.000 2.756 126 G HA2 -0.173 3.787 3.960 0.000 0.000 0.678 126 G HA3 -0.173 3.787 3.960 0.000 0.000 0.678 126 G C -0.356 174.632 174.900 0.146 0.000 1.349 126 G CA -0.642 44.568 45.100 0.183 0.000 0.847 126 G HN 0.279 nan 8.290 nan 0.000 0.548 127 A N 0.243 123.144 122.820 0.135 0.000 2.555 127 A HA 0.502 4.822 4.320 0.000 0.000 0.233 127 A C 0.689 178.316 177.584 0.073 0.000 1.060 127 A CA 1.503 53.596 52.037 0.093 0.000 0.759 127 A CB 0.238 19.273 19.000 0.057 0.000 0.995 127 A HN 0.945 nan 8.150 nan 0.000 0.506 128 Q N 0.624 120.461 119.800 0.063 0.000 2.389 128 Q HA 0.279 4.619 4.340 0.000 0.000 0.277 128 Q C -1.174 174.857 176.000 0.051 0.000 1.082 128 Q CA -1.018 54.822 55.803 0.062 0.000 0.810 128 Q CB 1.887 30.660 28.738 0.058 0.000 1.374 128 Q HN 0.870 nan 8.270 nan 0.000 0.422 129 N N 0.183 118.929 118.700 0.076 0.000 2.524 129 N HA 0.584 5.324 4.740 0.000 0.000 0.283 129 N C -0.449 175.062 175.510 0.001 0.000 1.142 129 N CA 0.048 53.135 53.050 0.063 0.000 0.984 129 N CB 1.681 40.307 38.487 0.232 0.000 1.155 129 N HN 0.726 nan 8.380 nan 0.000 0.467 130 G N -0.990 107.757 108.800 -0.088 0.000 2.766 130 G HA2 0.557 4.518 3.960 0.000 0.000 0.288 130 G HA3 0.557 4.518 3.960 0.000 0.000 0.288 130 G C -1.613 173.221 174.900 -0.110 0.000 1.408 130 G CA -0.407 44.651 45.100 -0.070 0.000 0.852 130 G HN 0.666 nan 8.290 nan 0.000 0.487 131 C N 0.072 119.332 119.300 -0.067 0.000 2.686 131 C HA 0.804 5.264 4.460 0.000 0.000 0.318 131 C C -0.992 173.967 174.990 -0.052 0.000 1.160 131 C CA -0.712 58.266 59.018 -0.066 0.000 1.396 131 C CB -0.024 27.696 27.740 -0.034 0.000 1.924 131 C HN 0.609 nan 8.230 nan 0.000 0.471 132 I N 5.835 126.371 120.570 -0.057 0.000 2.406 132 I HA 0.538 4.709 4.170 0.000 0.000 0.290 132 I C -0.532 175.566 176.117 -0.031 0.000 0.999 132 I CA -0.444 60.828 61.300 -0.046 0.000 1.124 132 I CB 1.611 39.577 38.000 -0.057 0.000 1.289 132 I HN 0.514 nan 8.210 nan 0.000 0.441 133 I N 5.520 126.078 120.570 -0.020 0.000 2.447 133 I HA 0.563 4.733 4.170 0.000 0.000 0.287 133 I C -0.210 175.905 176.117 -0.003 0.000 1.023 133 I CA -0.489 60.805 61.300 -0.009 0.000 1.083 133 I CB 1.974 39.973 38.000 -0.001 0.000 1.245 133 I HN 0.601 nan 8.210 nan 0.000 0.434 134 A N 4.936 127.754 122.820 -0.004 0.000 2.291 134 A HA 0.949 5.269 4.320 0.000 0.000 0.311 134 A C -0.067 177.519 177.584 0.003 0.000 1.224 134 A CA -0.316 51.721 52.037 0.000 0.000 0.821 134 A CB 1.006 20.002 19.000 -0.005 0.000 1.172 134 A HN 0.905 nan 8.150 nan 0.000 0.494 135 G N 0.606 109.411 108.800 0.008 0.000 2.430 135 G HA2 0.408 4.368 3.960 0.000 0.000 0.300 135 G HA3 0.408 4.368 3.960 0.000 0.000 0.300 135 G C -0.349 174.557 174.900 0.010 0.000 1.330 135 G CA -0.259 44.845 45.100 0.007 0.000 0.813 135 G HN 0.292 nan 8.290 nan 0.000 0.487 136 D N -0.174 120.231 120.400 0.008 0.000 2.104 136 D HA -0.073 4.567 4.640 0.000 0.000 0.194 136 D C 0.627 176.933 176.300 0.010 0.000 0.994 136 D CA 1.463 55.467 54.000 0.007 0.000 0.830 136 D CB 0.136 40.938 40.800 0.005 0.000 0.959 136 D HN 0.341 nan 8.370 nan 0.000 0.452 137 N N 0.391 119.098 118.700 0.012 0.000 2.752 137 N HA 0.192 4.932 4.740 0.000 0.000 0.260 137 N C -2.691 172.832 175.510 0.021 0.000 1.562 137 N CA -0.809 52.250 53.050 0.015 0.000 0.788 137 N CB 1.833 40.327 38.487 0.010 0.000 1.192 137 N HN -0.075 nan 8.380 nan 0.000 0.503 138 P HA -0.022 nan 4.420 nan 0.000 0.260 138 P C -0.577 176.745 177.300 0.038 0.000 1.185 138 P CA 0.182 63.302 63.100 0.033 0.000 0.763 138 P CB 0.584 32.309 31.700 0.042 0.000 0.776 139 D N 2.732 123.148 120.400 0.027 0.000 2.365 139 D HA 0.277 4.917 4.640 0.000 0.000 0.237 139 D C 1.249 177.564 176.300 0.026 0.000 1.190 139 D CA -0.326 53.689 54.000 0.026 0.000 0.867 139 D CB 0.806 41.617 40.800 0.018 0.000 1.050 139 D HN 0.277 nan 8.370 nan 0.000 0.491 140 A N 4.179 127.021 122.820 0.036 0.000 1.908 140 A HA -0.082 4.238 4.320 0.000 0.000 0.218 140 A C 2.133 179.728 177.584 0.019 0.000 1.181 140 A CA 1.846 53.901 52.037 0.030 0.000 0.627 140 A CB -0.679 18.353 19.000 0.053 0.000 0.818 140 A HN 0.645 nan 8.150 nan 0.000 0.445 141 A N -0.636 122.196 122.820 0.020 0.000 1.902 141 A HA -0.031 4.289 4.320 0.000 0.000 0.217 141 A C 2.117 179.711 177.584 0.016 0.000 1.181 141 A CA 1.769 53.816 52.037 0.016 0.000 0.623 141 A CB -0.601 18.408 19.000 0.015 0.000 0.818 141 A HN 0.596 nan 8.150 nan 0.000 0.443 142 L N -0.115 121.118 121.223 0.016 0.000 1.976 142 L HA -0.084 4.256 4.340 0.000 0.000 0.209 142 L C 2.769 179.648 176.870 0.016 0.000 1.071 142 L CA 2.266 57.115 54.840 0.016 0.000 0.746 142 L CB -1.251 40.817 42.059 0.015 0.000 0.890 142 L HN 0.384 nan 8.230 nan 0.000 0.432 143 A N -0.493 122.334 122.820 0.012 0.000 1.869 143 A HA -0.301 4.019 4.320 0.000 0.000 0.218 143 A C 2.294 179.886 177.584 0.013 0.000 1.203 143 A CA 2.396 54.437 52.037 0.007 0.000 0.638 143 A CB -1.349 17.651 19.000 -0.000 0.000 0.831 143 A HN 0.508 nan 8.150 nan 0.000 0.450 144 L N 0.030 121.262 121.223 0.015 0.000 2.043 144 L HA -0.212 4.128 4.340 0.000 0.000 0.212 144 L C 2.276 179.164 176.870 0.029 0.000 1.075 144 L CA 2.741 57.593 54.840 0.020 0.000 0.752 144 L CB -0.763 41.307 42.059 0.017 0.000 0.891 144 L HN 0.653 nan 8.230 nan 0.000 0.432 145 E N -0.424 119.792 120.200 0.027 0.000 2.012 145 E HA -0.279 4.071 4.350 0.000 0.000 0.197 145 E C 2.132 178.759 176.600 0.045 0.000 1.007 145 E CA 1.752 58.172 56.400 0.032 0.000 0.816 145 E CB -0.086 29.631 29.700 0.027 0.000 0.762 145 E HN 0.537 nan 8.360 nan 0.000 0.451 146 K N 0.162 120.586 120.400 0.041 0.000 2.113 146 K HA -0.175 4.145 4.320 0.000 0.000 0.208 146 K C 2.175 178.820 176.600 0.076 0.000 1.047 146 K CA 1.142 57.462 56.287 0.055 0.000 0.928 146 K CB -0.213 32.308 32.500 0.034 0.000 0.716 146 K HN 0.146 nan 8.250 nan 0.000 0.446 147 A N 1.883 124.734 122.820 0.052 0.000 1.877 147 A HA -0.164 4.156 4.320 0.000 0.000 0.216 147 A C 2.111 179.765 177.584 0.117 0.000 1.186 147 A CA 1.282 53.355 52.037 0.060 0.000 0.620 147 A CB -0.394 18.625 19.000 0.031 0.000 0.822 147 A HN 0.204 nan 8.150 nan 0.000 0.443 148 R N -0.654 119.899 120.500 0.089 0.000 2.120 148 R HA -0.056 4.285 4.340 0.000 0.000 0.234 148 R C 2.261 178.620 176.300 0.097 0.000 1.123 148 R CA 1.092 57.243 56.100 0.085 0.000 0.975 148 R CB -0.378 29.956 30.300 0.056 0.000 0.866 148 R HN 0.513 nan 8.270 nan 0.000 0.446 149 A N 0.810 123.693 122.820 0.105 0.000 2.119 149 A HA -0.053 4.267 4.320 0.000 0.000 0.216 149 A C 0.736 178.398 177.584 0.131 0.000 1.152 149 A CA -0.140 51.954 52.037 0.095 0.000 0.708 149 A CB -0.346 18.702 19.000 0.081 0.000 0.805 149 A HN 0.284 nan 8.150 nan 0.000 0.460 150 F N 1.368 121.330 119.950 0.020 0.000 2.602 150 F HA 0.138 4.665 4.527 0.000 0.000 0.385 150 F C -0.962 174.853 175.800 0.026 0.000 1.063 150 F CA -1.553 56.461 58.000 0.024 0.000 1.233 150 F CB 0.860 39.875 39.000 0.025 0.000 1.067 150 F HN 0.071 nan 8.300 nan 0.000 0.564 151 P HA 0.015 nan 4.420 nan 0.000 0.215 151 P C 0.099 177.123 177.300 -0.459 0.000 1.157 151 P CA 1.699 64.517 63.100 -0.470 0.000 0.874 151 P CB -0.233 31.182 31.700 -0.474 0.000 0.790 152 G N -2.188 106.104 108.800 -0.847 0.000 2.576 152 G HA2 -0.063 3.897 3.960 0.000 0.000 0.686 152 G HA3 -0.063 3.897 3.960 0.000 0.000 0.686 152 G C -0.245 174.551 174.900 -0.173 0.000 1.242 152 G CA -0.636 44.291 45.100 -0.289 0.000 0.819 152 G HN 0.112 nan 8.290 nan 0.000 0.655 153 L N 1.132 122.408 121.223 0.088 0.000 2.313 153 L HA 0.189 4.529 4.340 0.000 0.000 0.214 153 L C 1.753 178.759 176.870 0.227 0.000 1.119 153 L CA 0.697 55.643 54.840 0.176 0.000 0.809 153 L CB -0.530 41.694 42.059 0.275 0.000 0.933 153 L HN 0.678 nan 8.230 nan 0.000 0.449 154 N N 0.123 118.941 118.700 0.196 0.000 2.411 154 N HA 0.139 4.879 4.740 0.000 0.000 0.265 154 N C 0.981 176.550 175.510 0.099 0.000 1.266 154 N CA 0.677 53.871 53.050 0.241 0.000 0.889 154 N CB 0.159 38.735 38.487 0.149 0.000 1.069 154 N HN 0.356 nan 8.380 nan 0.000 0.476 155 G N 3.433 112.261 108.800 0.048 0.000 2.160 155 G HA2 -0.293 3.667 3.960 0.000 0.000 0.251 155 G HA3 -0.293 3.667 3.960 0.000 0.000 0.251 155 G C -0.013 174.859 174.900 -0.047 0.000 1.008 155 G CA 0.105 45.181 45.100 -0.039 0.000 0.724 155 G HN 0.607 nan 8.290 nan 0.000 0.514 156 M N 1.442 121.024 119.600 -0.030 0.000 2.066 156 M HA 0.427 4.907 4.480 0.000 0.000 0.340 156 M C -0.447 175.832 176.300 -0.034 0.000 1.053 156 M CA -0.864 54.423 55.300 -0.023 0.000 0.983 156 M CB 0.804 33.404 32.600 0.001 0.000 1.520 156 M HN 0.146 nan 8.290 nan 0.000 0.428 157 D N 4.946 125.327 120.400 -0.031 0.000 2.325 157 D HA 0.173 4.813 4.640 0.000 0.000 0.251 157 D C -0.046 176.270 176.300 0.027 0.000 1.196 157 D CA 0.025 54.011 54.000 -0.025 0.000 0.866 157 D CB 0.776 41.581 40.800 0.008 0.000 1.101 157 D HN 0.782 nan 8.370 nan 0.000 0.476 158 L N 3.341 124.582 121.223 0.030 0.000 2.672 158 L HA 0.252 4.592 4.340 0.000 0.000 0.236 158 L C 2.260 179.183 176.870 0.089 0.000 1.092 158 L CA 0.190 55.072 54.840 0.071 0.000 0.887 158 L CB -0.003 42.110 42.059 0.090 0.000 1.168 158 L HN 0.522 nan 8.230 nan 0.000 0.502 159 A N 1.772 124.637 122.820 0.075 0.000 1.908 159 A HA -0.257 4.063 4.320 0.000 0.000 0.218 159 A C 2.275 179.980 177.584 0.201 0.000 1.181 159 A CA 2.228 54.349 52.037 0.141 0.000 0.627 159 A CB -0.411 18.642 19.000 0.089 0.000 0.818 159 A HN 0.515 nan 8.150 nan 0.000 0.445 160 K N -0.636 119.878 120.400 0.190 0.000 2.211 160 K HA -0.130 4.190 4.320 0.000 0.000 0.203 160 K C 1.200 177.854 176.600 0.090 0.000 1.050 160 K CA 1.485 57.847 56.287 0.125 0.000 0.945 160 K CB -0.158 32.374 32.500 0.053 0.000 0.732 160 K HN 0.448 nan 8.250 nan 0.000 0.451 161 E N 1.246 121.505 120.200 0.100 0.000 2.158 161 E HA -0.086 4.264 4.350 0.000 0.000 0.191 161 E C 2.176 178.846 176.600 0.116 0.000 0.982 161 E CA 1.483 57.941 56.400 0.096 0.000 0.823 161 E CB 0.208 29.967 29.700 0.098 0.000 0.766 161 E HN 0.440 nan 8.360 nan 0.000 0.468 162 V N -1.437 118.554 119.914 0.130 0.000 3.660 162 V HA 0.166 4.286 4.120 0.000 0.000 0.276 162 V C 1.216 177.386 176.094 0.126 0.000 1.317 162 V CA -0.008 62.376 62.300 0.142 0.000 1.097 162 V CB 0.171 32.065 31.823 0.118 0.000 0.863 162 V HN -0.066 nan 8.190 nan 0.000 0.438 163 T N 1.680 116.312 114.554 0.129 0.000 2.855 163 T HA 0.163 4.513 4.350 0.000 0.000 0.314 163 T C 0.465 175.235 174.700 0.117 0.000 1.077 163 T CA 1.056 63.233 62.100 0.128 0.000 1.095 163 T CB 0.659 69.617 68.868 0.151 0.000 0.987 163 T HN 0.703 nan 8.240 nan 0.000 0.546 164 T N 2.059 116.693 114.554 0.133 0.000 2.926 164 T HA 0.408 4.758 4.350 0.000 0.000 0.307 164 T C 1.301 176.066 174.700 0.108 0.000 1.059 164 T CA -0.012 62.179 62.100 0.152 0.000 1.122 164 T CB 0.221 69.268 68.868 0.298 0.000 0.972 164 T HN 0.712 nan 8.240 nan 0.000 0.545 165 A N 3.466 126.341 122.820 0.091 0.000 1.840 165 A HA 0.121 4.441 4.320 0.000 0.000 0.214 165 A C 0.975 178.600 177.584 0.068 0.000 1.198 165 A CA 1.158 53.233 52.037 0.064 0.000 0.608 165 A CB -0.319 18.710 19.000 0.050 0.000 0.839 165 A HN 0.900 nan 8.150 nan 0.000 0.443 166 E N -0.606 119.651 120.200 0.094 0.000 2.263 166 E HA 0.646 4.996 4.350 0.000 0.000 0.264 166 E C -0.269 176.432 176.600 0.168 0.000 0.923 166 E CA -0.517 55.943 56.400 0.099 0.000 0.802 166 E CB 1.666 31.414 29.700 0.081 0.000 1.228 166 E HN 0.295 nan 8.360 nan 0.000 0.417 167 A N 1.624 124.510 122.820 0.111 0.000 2.409 167 A HA 0.429 4.749 4.320 0.000 0.000 0.246 167 A C -0.790 176.929 177.584 0.226 0.000 1.099 167 A CA 0.342 52.430 52.037 0.085 0.000 0.789 167 A CB -0.218 18.780 19.000 -0.002 0.000 1.053 167 A HN 0.742 nan 8.150 nan 0.000 0.503 168 Y N -2.500 117.831 120.300 0.051 0.000 2.741 168 Y HA 0.646 5.196 4.550 0.000 0.000 0.339 168 Y C -0.550 175.420 175.900 0.116 0.000 1.226 168 Y CA -0.583 57.565 58.100 0.081 0.000 1.072 168 Y CB 0.547 39.065 38.460 0.096 0.000 1.331 168 Y HN 0.770 nan 8.280 nan 0.000 0.453 169 S N 2.080 117.930 115.700 0.249 0.000 2.472 169 S HA 0.575 5.045 4.470 0.000 0.000 0.303 169 S C -1.784 173.021 174.600 0.342 0.000 1.099 169 S CA -0.375 57.942 58.200 0.196 0.000 1.077 169 S CB 0.789 64.069 63.200 0.134 0.000 1.031 169 S HN 0.842 nan 8.310 nan 0.000 0.487 170 W N 4.746 126.097 121.300 0.084 0.000 2.739 170 W HA 0.428 5.088 4.660 0.000 0.000 0.331 170 W C -0.500 176.060 176.519 0.069 0.000 1.049 170 W CA -0.676 56.735 57.345 0.109 0.000 1.234 170 W CB 1.866 31.386 29.460 0.100 0.000 1.404 170 W HN 0.822 nan 8.180 nan 0.000 0.477 171 T N 0.701 115.155 114.554 -0.166 0.000 3.399 171 T HA 0.119 4.469 4.350 0.000 0.000 0.305 171 T C -0.144 174.465 174.700 -0.151 0.000 0.983 171 T CA -0.199 61.878 62.100 -0.038 0.000 0.967 171 T CB 0.282 69.130 68.868 -0.034 0.000 1.186 171 T HN 0.497 nan 8.240 nan 0.000 0.504 172 Q N 0.969 120.476 119.800 -0.488 0.000 2.256 172 Q HA 0.610 4.950 4.340 0.000 0.000 0.254 172 Q C 0.414 176.532 176.000 0.197 0.000 0.916 172 Q CA -0.581 55.071 55.803 -0.252 0.000 0.932 172 Q CB 1.073 29.492 28.738 -0.532 0.000 1.207 172 Q HN 0.501 nan 8.270 nan 0.000 0.426 173 G N 1.907 110.770 108.800 0.104 0.000 2.525 173 G HA2 0.239 4.199 3.960 0.000 0.000 0.287 173 G HA3 0.239 4.199 3.960 0.000 0.000 0.287 173 G C -0.593 174.398 174.900 0.152 0.000 1.350 173 G CA -0.577 44.598 45.100 0.125 0.000 1.039 173 G HN 0.625 nan 8.290 nan 0.000 0.513 174 S N -1.044 114.726 115.700 0.116 0.000 2.603 174 S HA 0.234 4.704 4.470 0.000 0.000 0.268 174 S C -0.452 174.263 174.600 0.191 0.000 1.317 174 S CA -0.437 57.850 58.200 0.146 0.000 1.012 174 S CB 0.642 63.894 63.200 0.086 0.000 0.926 174 S HN 0.467 nan 8.310 nan 0.000 0.539 175 W N 2.770 124.092 121.300 0.037 0.000 2.184 175 W HA 0.430 5.091 4.660 0.000 0.000 0.338 175 W C 0.163 176.704 176.519 0.036 0.000 1.257 175 W CA -0.204 57.163 57.345 0.038 0.000 1.243 175 W CB 0.464 29.949 29.460 0.042 0.000 1.122 175 W HN 0.614 nan 8.180 nan 0.000 0.585 176 T N 3.606 117.668 114.554 -0.820 0.000 2.900 176 T HA 0.247 4.597 4.350 0.000 0.000 0.295 176 T C 0.107 173.844 174.700 -1.604 0.000 1.044 176 T CA -0.777 60.779 62.100 -0.906 0.000 0.995 176 T CB 1.600 70.231 68.868 -0.393 0.000 1.072 176 T HN 0.700 nan 8.240 nan 0.000 0.473 177 L N 2.415 122.944 121.223 -1.157 0.000 2.012 177 L HA 0.022 4.362 4.340 0.000 0.000 0.210 177 L C 2.480 179.118 176.870 -0.385 0.000 1.073 177 L CA 2.338 56.746 54.840 -0.719 0.000 0.748 177 L CB -1.211 40.753 42.059 -0.159 0.000 0.891 177 L HN 0.949 nan 8.230 nan 0.000 0.431 178 T N -0.766 113.609 114.554 -0.299 0.000 2.701 178 T HA -0.057 4.293 4.350 0.000 0.000 0.263 178 T C 1.483 176.074 174.700 -0.181 0.000 1.040 178 T CA 1.347 63.340 62.100 -0.177 0.000 1.147 178 T CB -0.744 68.047 68.868 -0.128 0.000 0.865 178 T HN 0.568 nan 8.240 nan 0.000 0.426 179 G N -0.133 108.519 108.800 -0.247 0.000 2.939 179 G HA2 0.445 4.405 3.960 0.000 0.000 0.210 179 G HA3 0.445 4.405 3.960 0.000 0.000 0.210 179 G C 0.884 175.654 174.900 -0.216 0.000 1.160 179 G CA 0.404 45.390 45.100 -0.190 0.000 0.770 179 G HN 0.814 nan 8.290 nan 0.000 0.543 180 G N 0.084 108.623 108.800 -0.435 0.000 2.552 180 G HA2 -0.269 3.691 3.960 0.000 0.000 0.265 180 G HA3 -0.269 3.691 3.960 0.000 0.000 0.265 180 G C -0.027 174.792 174.900 -0.135 0.000 1.234 180 G CA -0.141 44.764 45.100 -0.324 0.000 0.944 180 G HN 0.577 nan 8.290 nan 0.000 0.568 181 L N 3.027 124.368 121.223 0.197 0.000 2.319 181 L HA 0.371 4.711 4.340 0.000 0.000 0.280 181 L C -1.123 175.787 176.870 0.066 0.000 1.099 181 L CA -1.514 53.439 54.840 0.189 0.000 0.828 181 L CB 0.972 43.161 42.059 0.216 0.000 1.150 181 L HN 0.511 nan 8.230 nan 0.000 0.442 182 P HA 0.095 nan 4.420 nan 0.000 0.274 182 P C -0.557 176.732 177.300 -0.019 0.000 1.246 182 P CA -0.519 62.579 63.100 -0.003 0.000 0.795 182 P CB 0.667 32.363 31.700 -0.007 0.000 1.006 183 E N -0.201 119.978 120.200 -0.034 0.000 2.373 183 E HA 0.306 4.656 4.350 0.000 0.000 0.267 183 E C 0.031 176.584 176.600 -0.078 0.000 1.032 183 E CA -0.400 55.969 56.400 -0.052 0.000 0.889 183 E CB 0.747 30.422 29.700 -0.042 0.000 0.984 183 E HN 0.505 nan 8.360 nan 0.000 0.425 184 A N 4.232 126.981 122.820 -0.118 0.000 2.540 184 A HA -0.002 4.318 4.320 0.000 0.000 0.239 184 A C 0.219 177.746 177.584 -0.096 0.000 1.061 184 A CA 0.342 52.286 52.037 -0.154 0.000 0.758 184 A CB 0.188 19.045 19.000 -0.238 0.000 0.991 184 A HN 0.540 nan 8.150 nan 0.000 0.502 185 K N 1.157 121.509 120.400 -0.080 0.000 2.180 185 K HA 0.205 4.525 4.320 0.000 0.000 0.251 185 K C -0.126 176.445 176.600 -0.047 0.000 1.014 185 K CA -0.084 56.173 56.287 -0.051 0.000 0.913 185 K CB 0.431 32.911 32.500 -0.033 0.000 1.008 185 K HN 0.617 nan 8.250 nan 0.000 0.490 186 K N 1.422 121.799 120.400 -0.038 0.000 2.218 186 K HA 0.018 4.338 4.320 0.000 0.000 0.276 186 K C 0.741 177.323 176.600 -0.029 0.000 1.022 186 K CA 0.105 56.372 56.287 -0.034 0.000 0.946 186 K CB 0.904 33.385 32.500 -0.032 0.000 1.000 186 K HN 0.466 nan 8.250 nan 0.000 0.468 187 E N 1.250 121.435 120.200 -0.025 0.000 2.097 187 E HA -0.245 4.106 4.350 0.000 0.000 0.196 187 E C 1.008 177.590 176.600 -0.031 0.000 1.000 187 E CA 1.656 58.043 56.400 -0.022 0.000 0.804 187 E CB 0.084 29.769 29.700 -0.025 0.000 0.740 187 E HN 0.685 nan 8.360 nan 0.000 0.454 188 D N 0.274 120.653 120.400 -0.034 0.000 2.378 188 D HA -0.176 4.464 4.640 0.000 0.000 0.222 188 D C 1.133 177.403 176.300 -0.049 0.000 0.980 188 D CA 0.802 54.779 54.000 -0.039 0.000 0.907 188 D CB -0.179 40.600 40.800 -0.034 0.000 0.899 188 D HN 0.263 nan 8.370 nan 0.000 0.527 189 E N -0.576 119.595 120.200 -0.048 0.000 2.340 189 E HA 0.166 4.516 4.350 0.000 0.000 0.194 189 E C 0.248 176.800 176.600 -0.079 0.000 0.996 189 E CA -0.032 56.334 56.400 -0.057 0.000 0.869 189 E CB 0.419 30.092 29.700 -0.045 0.000 0.835 189 E HN 0.302 nan 8.360 nan 0.000 0.493 190 L N 2.130 123.308 121.223 -0.075 0.000 2.262 190 L HA 0.207 4.547 4.340 0.000 0.000 0.288 190 L C -1.678 175.087 176.870 -0.174 0.000 1.035 190 L CA -1.802 52.977 54.840 -0.102 0.000 0.820 190 L CB 0.931 42.976 42.059 -0.023 0.000 1.204 190 L HN -0.104 nan 8.230 nan 0.000 0.424 191 P HA -0.188 nan 4.420 nan 0.000 0.213 191 P C 0.100 177.138 177.300 -0.438 0.000 1.176 191 P CA 1.436 64.185 63.100 -0.585 0.000 0.919 191 P CB 0.020 30.969 31.700 -1.251 0.000 0.791 192 F N -2.252 117.720 119.950 0.036 0.000 2.380 192 F HA 0.396 4.923 4.527 0.000 0.000 0.321 192 F C 1.232 177.101 175.800 0.115 0.000 1.103 192 F CA -0.864 57.167 58.000 0.052 0.000 1.067 192 F CB 0.272 39.270 39.000 -0.004 0.000 1.265 192 F HN -0.038 nan 8.300 nan 0.000 0.517 193 H N 1.261 120.458 119.070 0.211 0.000 2.762 193 H HA 0.557 5.113 4.556 0.000 0.000 0.310 193 H C -1.784 173.606 175.328 0.103 0.000 1.004 193 H CA -0.525 55.596 56.048 0.123 0.000 1.267 193 H CB 1.336 31.149 29.762 0.086 0.000 1.437 193 H HN 0.475 nan 8.280 nan 0.000 0.498 194 V N 6.091 125.876 119.914 -0.215 0.000 2.483 194 V HA 0.175 4.295 4.120 0.000 0.000 0.295 194 V C -0.106 175.751 176.094 -0.396 0.000 1.035 194 V CA -0.731 61.421 62.300 -0.247 0.000 0.896 194 V CB 1.888 33.727 31.823 0.027 0.000 0.986 194 V HN 0.522 nan 8.190 nan 0.000 0.447 195 V N 4.563 124.278 119.914 -0.332 0.000 2.350 195 V HA 0.672 4.792 4.120 0.000 0.000 0.276 195 V C 0.403 176.433 176.094 -0.107 0.000 1.028 195 V CA -0.414 61.739 62.300 -0.245 0.000 0.860 195 V CB 1.325 33.014 31.823 -0.224 0.000 0.990 195 V HN 0.955 nan 8.190 nan 0.000 0.453 196 A N 5.098 127.852 122.820 -0.110 0.000 2.287 196 A HA 0.724 5.044 4.320 0.000 0.000 0.317 196 A C -0.950 176.503 177.584 -0.218 0.000 1.220 196 A CA -0.453 51.560 52.037 -0.040 0.000 0.835 196 A CB 0.299 19.317 19.000 0.030 0.000 1.180 196 A HN 0.691 nan 8.150 nan 0.000 0.500 197 Y N 1.397 121.468 120.300 -0.383 0.000 2.377 197 Y HA 0.223 4.774 4.550 0.000 0.000 0.330 197 Y C 0.616 176.070 175.900 -0.744 0.000 1.108 197 Y CA 0.560 58.285 58.100 -0.624 0.000 1.308 197 Y CB 0.984 38.861 38.460 -0.972 0.000 1.216 197 Y HN 0.709 nan 8.280 nan 0.000 0.518 198 D N 3.526 123.677 120.400 -0.415 0.000 2.485 198 D HA 0.132 4.772 4.640 0.000 0.000 0.221 198 D C -0.680 175.566 176.300 -0.090 0.000 1.112 198 D CA -0.202 53.661 54.000 -0.228 0.000 0.911 198 D CB -0.271 40.486 40.800 -0.072 0.000 1.019 198 D HN 0.272 nan 8.370 nan 0.000 0.516 199 F N 1.406 121.378 119.950 0.037 0.000 2.660 199 F HA 0.375 4.902 4.527 0.000 0.000 0.302 199 F C 1.739 177.537 175.800 -0.003 0.000 1.103 199 F CA -0.426 57.588 58.000 0.024 0.000 1.340 199 F CB 0.224 39.198 39.000 -0.042 0.000 1.048 199 F HN 0.535 nan 8.300 nan 0.000 0.551 200 G N 0.434 109.303 108.800 0.115 0.000 2.455 200 G HA2 0.118 4.079 3.960 0.000 0.000 0.169 200 G HA3 0.118 4.079 3.960 0.000 0.000 0.169 200 G C 0.126 175.016 174.900 -0.017 0.000 1.074 200 G CA -0.544 44.570 45.100 0.023 0.000 0.796 200 G HN 0.549 nan 8.290 nan 0.000 0.489 201 A N 0.182 122.998 122.820 -0.007 0.000 2.540 201 A HA 0.534 4.854 4.320 0.000 0.000 0.239 201 A C 0.801 178.362 177.584 -0.038 0.000 1.061 201 A CA 0.644 52.675 52.037 -0.011 0.000 0.758 201 A CB 0.314 19.301 19.000 -0.022 0.000 0.991 201 A HN 0.535 nan 8.150 nan 0.000 0.502 202 K N 1.477 121.866 120.400 -0.018 0.000 2.249 202 K HA 0.179 4.499 4.320 0.000 0.000 0.280 202 K C 0.976 177.527 176.600 -0.083 0.000 1.033 202 K CA -0.334 55.935 56.287 -0.030 0.000 0.946 202 K CB 0.905 33.408 32.500 0.005 0.000 1.005 202 K HN 0.700 nan 8.250 nan 0.000 0.469 203 R N 1.422 121.869 120.500 -0.088 0.000 2.200 203 R HA -0.182 4.158 4.340 0.000 0.000 0.234 203 R C 1.444 177.662 176.300 -0.137 0.000 1.127 203 R CA 1.146 57.136 56.100 -0.183 0.000 0.989 203 R CB -0.230 30.061 30.300 -0.016 0.000 0.869 203 R HN 0.528 nan 8.270 nan 0.000 0.459 204 N N 0.978 119.652 118.700 -0.043 0.000 2.309 204 N HA -0.037 4.703 4.740 0.000 0.000 0.182 204 N C 1.512 176.987 175.510 -0.058 0.000 1.018 204 N CA 0.771 53.812 53.050 -0.015 0.000 0.876 204 N CB 0.056 38.554 38.487 0.019 0.000 0.972 204 N HN 0.170 nan 8.380 nan 0.000 0.434 205 I N 0.077 120.613 120.570 -0.056 0.000 2.179 205 I HA -0.275 3.895 4.170 0.000 0.000 0.242 205 I C 1.811 177.795 176.117 -0.221 0.000 1.088 205 I CA 0.843 62.112 61.300 -0.051 0.000 1.357 205 I CB -0.279 37.725 38.000 0.007 0.000 1.051 205 I HN 0.163 nan 8.210 nan 0.000 0.409 206 L N 0.128 121.165 121.223 -0.311 0.000 1.994 206 L HA -0.219 4.121 4.340 0.000 0.000 0.208 206 L C 2.778 179.529 176.870 -0.198 0.000 1.071 206 L CA 1.549 56.122 54.840 -0.445 0.000 0.745 206 L CB -0.826 40.573 42.059 -1.099 0.000 0.892 206 L HN 0.150 nan 8.230 nan 0.000 0.431 207 R N -0.254 120.213 120.500 -0.054 0.000 2.096 207 R HA -0.166 4.174 4.340 0.000 0.000 0.240 207 R C 2.377 178.689 176.300 0.020 0.000 1.139 207 R CA 1.696 57.913 56.100 0.195 0.000 0.952 207 R CB -0.297 30.131 30.300 0.213 0.000 0.854 207 R HN 0.339 nan 8.270 nan 0.000 0.436 208 M N 0.181 119.692 119.600 -0.148 0.000 2.229 208 M HA -0.148 4.332 4.480 0.000 0.000 0.264 208 M C 2.074 178.151 176.300 -0.371 0.000 1.063 208 M CA 1.371 56.471 55.300 -0.333 0.000 1.114 208 M CB -0.102 32.122 32.600 -0.626 0.000 1.387 208 M HN 0.171 nan 8.290 nan 0.000 0.420 209 L N -0.892 120.161 121.223 -0.284 0.000 2.027 209 L HA -0.178 4.162 4.340 0.000 0.000 0.206 209 L C 2.420 179.294 176.870 0.007 0.000 1.074 209 L CA 0.880 55.651 54.840 -0.115 0.000 0.745 209 L CB -0.743 41.282 42.059 -0.058 0.000 0.898 209 L HN 0.076 nan 8.230 nan 0.000 0.433 210 V N -0.108 119.838 119.914 0.054 0.000 2.324 210 V HA -0.347 3.773 4.120 0.000 0.000 0.250 210 V C 2.099 178.226 176.094 0.055 0.000 1.060 210 V CA 2.028 64.394 62.300 0.109 0.000 1.042 210 V CB -0.608 31.335 31.823 0.199 0.000 0.650 210 V HN 0.453 nan 8.190 nan 0.000 0.450 211 D N -0.102 120.306 120.400 0.014 0.000 2.228 211 D HA -0.158 4.483 4.640 0.000 0.000 0.203 211 D C 2.149 178.451 176.300 0.003 0.000 0.988 211 D CA 1.183 55.178 54.000 -0.009 0.000 0.864 211 D CB -0.216 40.549 40.800 -0.058 0.000 0.928 211 D HN 0.444 nan 8.370 nan 0.000 0.469 212 R N -0.952 119.560 120.500 0.020 0.000 2.426 212 R HA 0.318 4.658 4.340 0.000 0.000 0.263 212 R C 0.958 177.355 176.300 0.161 0.000 0.961 212 R CA 0.390 56.540 56.100 0.083 0.000 1.086 212 R CB 0.626 30.979 30.300 0.090 0.000 1.186 212 R HN 0.053 nan 8.270 nan 0.000 0.537 213 G N 0.557 109.408 108.800 0.086 0.000 2.165 213 G HA2 -0.253 3.708 3.960 0.000 0.000 0.226 213 G HA3 -0.253 3.708 3.960 0.000 0.000 0.226 213 G C -0.088 174.846 174.900 0.058 0.000 1.035 213 G CA -0.417 44.681 45.100 -0.003 0.000 0.744 213 G HN 0.342 nan 8.290 nan 0.000 0.501 214 C N 0.502 119.897 119.300 0.158 0.000 2.329 214 C HA 0.793 5.253 4.460 0.000 0.000 0.329 214 C C 0.824 175.912 174.990 0.163 0.000 1.275 214 C CA -0.963 58.179 59.018 0.207 0.000 1.726 214 C CB 1.134 28.998 27.740 0.207 0.000 2.291 214 C HN 0.739 nan 8.230 nan 0.000 0.514 215 R N 3.602 124.213 120.500 0.186 0.000 2.346 215 R HA 0.769 5.109 4.340 0.000 0.000 0.311 215 R C -1.520 174.943 176.300 0.271 0.000 0.983 215 R CA -0.367 55.852 56.100 0.198 0.000 0.880 215 R CB 0.560 30.946 30.300 0.144 0.000 1.100 215 R HN 0.772 nan 8.270 nan 0.000 0.453 216 L N 2.328 123.699 121.223 0.246 0.000 2.330 216 L HA 0.496 4.837 4.340 0.000 0.000 0.271 216 L C -0.240 176.733 176.870 0.172 0.000 1.013 216 L CA -0.983 53.969 54.840 0.187 0.000 0.816 216 L CB 2.397 44.531 42.059 0.125 0.000 1.287 216 L HN 0.691 nan 8.230 nan 0.000 0.435 217 T N 2.832 117.436 114.554 0.083 0.000 2.892 217 T HA 0.459 4.810 4.350 0.000 0.000 0.311 217 T C -0.370 174.225 174.700 -0.174 0.000 1.033 217 T CA -0.393 61.722 62.100 0.026 0.000 0.991 217 T CB 0.583 69.588 68.868 0.228 0.000 0.981 217 T HN 0.102 nan 8.240 nan 0.000 0.457 218 I N 4.723 125.052 120.570 -0.400 0.000 2.441 218 I HA 0.413 4.583 4.170 0.000 0.000 0.287 218 I C 0.512 176.386 176.117 -0.404 0.000 1.049 218 I CA -1.165 59.813 61.300 -0.536 0.000 1.381 218 I CB 0.556 37.923 38.000 -1.055 0.000 1.409 218 I HN 0.377 nan 8.210 nan 0.000 0.523 219 V N 5.433 125.139 119.914 -0.347 0.000 2.823 219 V HA 0.743 4.863 4.120 0.000 0.000 0.312 219 V C -2.741 173.206 176.094 -0.244 0.000 1.072 219 V CA -2.481 59.634 62.300 -0.309 0.000 0.937 219 V CB 1.934 33.490 31.823 -0.445 0.000 1.013 219 V HN 0.471 nan 8.190 nan 0.000 0.430 220 P HA 0.198 nan 4.420 nan 0.000 0.267 220 P C 0.895 178.221 177.300 0.044 0.000 1.200 220 P CA 0.763 63.856 63.100 -0.012 0.000 0.772 220 P CB 0.919 32.629 31.700 0.017 0.000 0.855 221 A N 3.425 126.365 122.820 0.200 0.000 1.915 221 A HA -0.295 4.025 4.320 0.000 0.000 0.220 221 A C 1.775 179.774 177.584 0.693 0.000 1.198 221 A CA 2.058 54.425 52.037 0.550 0.000 0.647 221 A CB -1.364 17.971 19.000 0.559 0.000 0.825 221 A HN 0.625 nan 8.150 nan 0.000 0.456 222 Q N -0.033 119.908 119.800 0.235 0.000 2.444 222 Q HA 0.095 4.435 4.340 0.000 0.000 0.206 222 Q C 0.052 176.183 176.000 0.218 0.000 0.948 222 Q CA 0.415 56.262 55.803 0.073 0.000 0.946 222 Q CB -0.129 28.398 28.738 -0.352 0.000 1.027 222 Q HN 0.581 nan 8.270 nan 0.000 0.513 223 T N 1.443 116.145 114.554 0.247 0.000 2.908 223 T HA 0.068 4.418 4.350 0.000 0.000 0.301 223 T C 0.356 175.243 174.700 0.311 0.000 1.019 223 T CA -0.095 62.106 62.100 0.168 0.000 1.152 223 T CB 0.559 69.406 68.868 -0.035 0.000 0.966 223 T HN 0.322 nan 8.240 nan 0.000 0.540 224 S N 2.176 117.988 115.700 0.188 0.000 2.564 224 S HA 0.406 4.876 4.470 0.000 0.000 0.278 224 S C 1.678 176.385 174.600 0.177 0.000 1.333 224 S CA -0.550 57.741 58.200 0.151 0.000 1.048 224 S CB 0.989 64.236 63.200 0.079 0.000 0.900 224 S HN 0.803 nan 8.310 nan 0.000 0.505 225 A N 2.590 125.427 122.820 0.028 0.000 1.903 225 A HA -0.196 4.124 4.320 0.000 0.000 0.219 225 A C 2.040 179.702 177.584 0.129 0.000 1.191 225 A CA 2.147 54.112 52.037 -0.119 0.000 0.638 225 A CB -1.280 17.296 19.000 -0.706 0.000 0.823 225 A HN 0.896 nan 8.150 nan 0.000 0.451 226 E N 0.171 120.404 120.200 0.055 0.000 2.086 226 E HA -0.214 4.136 4.350 0.000 0.000 0.200 226 E C 1.651 178.318 176.600 0.113 0.000 1.012 226 E CA 1.685 58.132 56.400 0.079 0.000 0.812 226 E CB -0.349 29.378 29.700 0.046 0.000 0.743 226 E HN 0.615 nan 8.360 nan 0.000 0.453 227 D N -0.798 119.670 120.400 0.114 0.000 2.178 227 D HA -0.094 4.546 4.640 0.000 0.000 0.201 227 D C 1.865 178.241 176.300 0.125 0.000 0.980 227 D CA 0.584 54.645 54.000 0.102 0.000 0.842 227 D CB -0.075 40.774 40.800 0.080 0.000 0.948 227 D HN 0.035 nan 8.370 nan 0.000 0.472 228 V N 0.606 120.641 119.914 0.201 0.000 2.283 228 V HA -0.166 3.954 4.120 0.000 0.000 0.243 228 V C 2.528 178.743 176.094 0.202 0.000 1.039 228 V CA 0.970 63.403 62.300 0.220 0.000 1.016 228 V CB -0.424 31.653 31.823 0.423 0.000 0.650 228 V HN 0.208 nan 8.190 nan 0.000 0.449 229 L N -0.286 121.095 121.223 0.264 0.000 2.263 229 L HA -0.223 4.117 4.340 0.000 0.000 0.216 229 L C 2.454 179.413 176.870 0.148 0.000 1.111 229 L CA 1.487 56.453 54.840 0.211 0.000 0.773 229 L CB -0.617 41.566 42.059 0.208 0.000 0.906 229 L HN 0.349 nan 8.230 nan 0.000 0.439 230 K N -0.347 120.130 120.400 0.128 0.000 2.217 230 K HA -0.055 4.265 4.320 0.000 0.000 0.202 230 K C 2.008 178.667 176.600 0.098 0.000 1.051 230 K CA 1.009 57.355 56.287 0.099 0.000 0.952 230 K CB -0.043 32.507 32.500 0.082 0.000 0.736 230 K HN 0.352 nan 8.250 nan 0.000 0.453 231 M N 0.080 119.750 119.600 0.117 0.000 2.492 231 M HA -0.029 4.451 4.480 0.000 0.000 0.262 231 M C -0.330 176.072 176.300 0.170 0.000 1.090 231 M CA 0.762 56.145 55.300 0.139 0.000 1.110 231 M CB -0.384 32.324 32.600 0.180 0.000 1.407 231 M HN 0.157 nan 8.290 nan 0.000 0.470 232 N N -0.567 118.227 118.700 0.156 0.000 2.783 232 N HA -0.084 4.656 4.740 0.000 0.000 0.247 232 N C -2.569 173.068 175.510 0.212 0.000 1.089 232 N CA -0.195 52.956 53.050 0.168 0.000 0.690 232 N CB -1.331 37.238 38.487 0.136 0.000 0.991 232 N HN 0.287 nan 8.380 nan 0.000 0.552 233 P HA -0.005 nan 4.420 nan 0.000 0.264 233 P C 0.119 177.458 177.300 0.065 0.000 1.183 233 P CA 0.288 63.420 63.100 0.053 0.000 0.763 233 P CB 0.629 32.266 31.700 -0.106 0.000 0.807 234 D N 0.848 121.285 120.400 0.061 0.000 2.277 234 D HA 0.056 4.696 4.640 0.000 0.000 0.208 234 D C 1.122 177.307 176.300 -0.192 0.000 0.962 234 D CA 1.201 55.251 54.000 0.083 0.000 0.865 234 D CB 0.301 41.190 40.800 0.148 0.000 0.939 234 D HN 0.599 nan 8.370 nan 0.000 0.510 235 G N -0.303 108.375 108.800 -0.203 0.000 2.646 235 G HA2 0.550 4.511 3.960 0.000 0.000 0.291 235 G HA3 0.550 4.511 3.960 0.000 0.000 0.291 235 G C -1.610 173.249 174.900 -0.069 0.000 1.445 235 G CA -0.686 44.298 45.100 -0.193 0.000 0.814 235 G HN -0.006 nan 8.290 nan 0.000 0.495 236 I N 0.622 121.205 120.570 0.022 0.000 2.436 236 I HA 0.456 4.626 4.170 0.000 0.000 0.289 236 I C -1.308 174.879 176.117 0.118 0.000 1.010 236 I CA -0.710 60.554 61.300 -0.059 0.000 1.098 236 I CB 2.109 39.854 38.000 -0.424 0.000 1.266 236 I HN 0.426 nan 8.210 nan 0.000 0.434 237 F N 7.676 127.590 119.950 -0.060 0.000 2.482 237 F HA 0.615 5.142 4.527 0.000 0.000 0.331 237 F C -1.232 174.443 175.800 -0.209 0.000 1.115 237 F CA -0.798 57.096 58.000 -0.175 0.000 0.955 237 F CB 1.169 40.092 39.000 -0.129 0.000 1.136 237 F HN 0.173 nan 8.300 nan 0.000 0.452 238 L N 6.519 126.954 121.223 -1.313 0.000 2.283 238 L HA 0.383 4.723 4.340 0.000 0.000 0.281 238 L C 0.565 176.618 176.870 -1.361 0.000 1.033 238 L CA -0.691 53.548 54.840 -1.001 0.000 0.848 238 L CB 0.688 42.496 42.059 -0.417 0.000 1.226 238 L HN 0.748 nan 8.230 nan 0.000 0.429 239 S N 2.893 117.965 115.700 -1.046 0.000 2.611 239 S HA 0.103 4.573 4.470 0.000 0.000 0.252 239 S C 0.330 174.849 174.600 -0.135 0.000 1.369 239 S CA -0.521 57.405 58.200 -0.456 0.000 0.975 239 S CB 0.452 63.586 63.200 -0.111 0.000 0.937 239 S HN 0.761 nan 8.310 nan 0.000 0.584 240 N N 0.469 119.162 118.700 -0.011 0.000 2.408 240 N HA 0.594 5.335 4.740 0.000 0.000 0.260 240 N C 0.064 175.617 175.510 0.073 0.000 1.242 240 N CA -0.085 52.987 53.050 0.038 0.000 0.959 240 N CB 0.753 39.317 38.487 0.127 0.000 1.201 240 N HN 1.064 nan 8.380 nan 0.000 0.511 241 G N -0.976 107.851 108.800 0.045 0.000 2.338 241 G HA2 0.343 4.303 3.960 0.000 0.000 0.295 241 G HA3 0.343 4.303 3.960 0.000 0.000 0.295 241 G C -3.341 171.565 174.900 0.011 0.000 1.461 241 G CA -0.854 44.270 45.100 0.041 0.000 0.817 241 G HN 0.499 nan 8.290 nan 0.000 0.556 242 P HA 0.551 nan 4.420 nan 0.000 0.276 242 P C 1.000 178.324 177.300 0.040 0.000 1.261 242 P CA 1.195 64.324 63.100 0.048 0.000 0.800 242 P CB 0.916 32.663 31.700 0.078 0.000 1.066 243 G N 0.210 109.068 108.800 0.097 0.000 2.645 243 G HA2 -0.191 3.769 3.960 0.000 0.000 0.246 243 G HA3 -0.191 3.769 3.960 0.000 0.000 0.246 243 G C -0.769 174.076 174.900 -0.091 0.000 1.322 243 G CA -0.183 44.965 45.100 0.080 0.000 0.898 243 G HN 0.676 nan 8.290 nan 0.000 0.573 244 D N 1.034 121.246 120.400 -0.314 0.000 2.308 244 D HA 0.445 5.085 4.640 0.000 0.000 0.251 244 D C -0.522 175.420 176.300 -0.597 0.000 1.127 244 D CA -1.601 51.878 54.000 -0.869 0.000 0.876 244 D CB 1.502 41.943 40.800 -0.599 0.000 1.176 244 D HN 0.031 nan 8.370 nan 0.000 0.446 245 P HA -0.050 nan 4.420 nan 0.000 0.218 245 P C 1.073 178.101 177.300 -0.453 0.000 1.152 245 P CA 0.895 63.697 63.100 -0.497 0.000 0.826 245 P CB 0.109 31.540 31.700 -0.447 0.000 0.790 246 A N 1.725 124.287 122.820 -0.430 0.000 1.894 246 A HA -0.185 4.135 4.320 0.000 0.000 0.220 246 A C -0.126 177.293 177.584 -0.275 0.000 1.237 246 A CA 2.822 54.666 52.037 -0.322 0.000 0.660 246 A CB -2.538 16.294 19.000 -0.280 0.000 0.835 246 A HN 0.257 nan 8.150 nan 0.000 0.461 247 P HA 0.045 nan 4.420 nan 0.000 0.242 247 P C -0.018 177.149 177.300 -0.221 0.000 1.197 247 P CA 0.409 63.397 63.100 -0.187 0.000 0.765 247 P CB -0.636 30.985 31.700 -0.133 0.000 0.936 248 C N 2.108 121.183 119.300 -0.375 0.000 3.093 248 C HA 0.049 4.509 4.460 0.000 0.000 0.515 248 C C 1.913 176.453 174.990 -0.749 0.000 1.253 248 C CA -0.476 58.145 59.018 -0.662 0.000 1.476 248 C CB -2.255 24.973 27.740 -0.852 0.000 1.873 248 C HN 0.371 nan 8.230 nan 0.000 0.632 249 D N 1.702 121.878 120.400 -0.374 0.000 2.191 249 D HA -0.337 4.303 4.640 0.000 0.000 0.190 249 D C 1.448 177.616 176.300 -0.219 0.000 1.007 249 D CA 2.363 56.225 54.000 -0.230 0.000 0.865 249 D CB -0.854 39.899 40.800 -0.079 0.000 0.929 249 D HN 0.678 nan 8.370 nan 0.000 0.447 250 Y N 0.064 120.316 120.300 -0.080 0.000 2.069 250 Y HA -0.107 4.444 4.550 0.000 0.000 0.278 250 Y C 2.822 178.679 175.900 -0.072 0.000 1.175 250 Y CA 1.275 59.345 58.100 -0.050 0.000 1.134 250 Y CB -1.262 37.201 38.460 0.006 0.000 0.965 250 Y HN 0.128 nan 8.280 nan 0.000 0.498 251 A N 1.494 124.016 122.820 -0.496 0.000 1.858 251 A HA -0.143 4.177 4.320 0.000 0.000 0.216 251 A C 2.290 179.678 177.584 -0.326 0.000 1.190 251 A CA 2.159 53.968 52.037 -0.380 0.000 0.617 251 A CB -1.254 17.327 19.000 -0.699 0.000 0.827 251 A HN 0.581 nan 8.150 nan 0.000 0.443 252 I N -0.536 119.812 120.570 -0.370 0.000 2.091 252 I HA -0.300 3.870 4.170 0.000 0.000 0.239 252 I C 2.669 178.659 176.117 -0.210 0.000 1.061 252 I CA 1.957 63.091 61.300 -0.277 0.000 1.317 252 I CB -1.015 36.823 38.000 -0.269 0.000 1.031 252 I HN 0.265 nan 8.210 nan 0.000 0.401 253 T N 0.734 115.179 114.554 -0.183 0.000 2.624 253 T HA -0.292 4.058 4.350 0.000 0.000 0.268 253 T C 2.018 176.596 174.700 -0.202 0.000 1.041 253 T CA 1.917 63.928 62.100 -0.148 0.000 1.159 253 T CB -0.465 68.346 68.868 -0.095 0.000 0.863 253 T HN 0.539 nan 8.240 nan 0.000 0.434 254 A N 0.846 123.528 122.820 -0.230 0.000 1.865 254 A HA -0.058 4.262 4.320 0.000 0.000 0.217 254 A C 2.305 179.478 177.584 -0.684 0.000 1.191 254 A CA 1.534 53.319 52.037 -0.420 0.000 0.623 254 A CB -0.871 17.985 19.000 -0.241 0.000 0.826 254 A HN 0.541 nan 8.150 nan 0.000 0.444 255 I N -0.548 119.837 120.570 -0.309 0.000 2.264 255 I HA -0.337 3.833 4.170 0.000 0.000 0.248 255 I C 2.802 178.875 176.117 -0.073 0.000 1.111 255 I CA 1.605 62.886 61.300 -0.031 0.000 1.382 255 I CB -0.344 37.623 38.000 -0.055 0.000 1.060 255 I HN 0.454 nan 8.210 nan 0.000 0.418 256 Q N 0.318 120.026 119.800 -0.152 0.000 2.084 256 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 256 Q C 2.207 178.141 176.000 -0.111 0.000 0.978 256 Q CA 1.511 57.249 55.803 -0.107 0.000 0.844 256 Q CB -0.038 28.632 28.738 -0.114 0.000 0.898 256 Q HN 0.253 nan 8.270 nan 0.000 0.426 257 K N 0.064 120.325 120.400 -0.232 0.000 2.032 257 K HA -0.154 4.166 4.320 0.000 0.000 0.209 257 K C 1.591 178.114 176.600 -0.129 0.000 1.048 257 K CA 1.402 57.543 56.287 -0.243 0.000 0.927 257 K CB -0.166 32.085 32.500 -0.414 0.000 0.712 257 K HN 0.091 nan 8.250 nan 0.000 0.441 258 F N 0.568 120.516 119.950 -0.004 0.000 2.171 258 F HA -0.089 4.439 4.527 0.000 0.000 0.300 258 F C 1.753 177.554 175.800 0.002 0.000 1.090 258 F CA 0.867 58.869 58.000 0.003 0.000 1.293 258 F CB -0.708 38.286 39.000 -0.010 0.000 1.013 258 F HN -0.051 nan 8.300 nan 0.000 0.486 259 L N -0.362 120.959 121.223 0.162 0.000 2.450 259 L HA -0.176 4.164 4.340 0.000 0.000 0.224 259 L C 1.731 178.645 176.870 0.074 0.000 1.149 259 L CA 1.124 56.022 54.840 0.096 0.000 0.816 259 L CB -0.575 41.516 42.059 0.053 0.000 0.932 259 L HN 0.194 nan 8.230 nan 0.000 0.449 260 E N -0.894 119.346 120.200 0.067 0.000 2.489 260 E HA -0.023 4.327 4.350 0.000 0.000 0.193 260 E C 0.944 177.591 176.600 0.078 0.000 1.057 260 E CA 0.241 56.673 56.400 0.055 0.000 0.866 260 E CB 0.317 30.036 29.700 0.032 0.000 0.916 260 E HN 0.451 nan 8.360 nan 0.000 0.500 261 T N -2.195 112.423 114.554 0.108 0.000 2.923 261 T HA 0.190 4.540 4.350 0.000 0.000 0.281 261 T C 0.457 175.229 174.700 0.120 0.000 0.995 261 T CA -0.816 61.359 62.100 0.126 0.000 0.985 261 T CB 1.493 70.457 68.868 0.159 0.000 1.114 261 T HN -0.311 nan 8.240 nan 0.000 0.548 262 D N 0.042 120.534 120.400 0.154 0.000 2.349 262 D HA 0.295 4.935 4.640 0.000 0.000 0.214 262 D C 0.510 176.857 176.300 0.078 0.000 1.063 262 D CA -0.054 54.051 54.000 0.175 0.000 0.847 262 D CB -0.169 40.783 40.800 0.253 0.000 0.933 262 D HN 0.551 nan 8.370 nan 0.000 0.513 263 I N 2.506 123.025 120.570 -0.086 0.000 2.648 263 I HA 0.039 4.209 4.170 0.000 0.000 0.284 263 I C -2.008 173.933 176.117 -0.293 0.000 1.153 263 I CA -1.474 59.536 61.300 -0.482 0.000 1.426 263 I CB 0.477 38.296 38.000 -0.303 0.000 1.381 263 I HN -0.284 nan 8.210 nan 0.000 0.571 264 P HA 0.159 nan 4.420 nan 0.000 0.276 264 P C -0.818 176.541 177.300 0.098 0.000 1.235 264 P CA -0.043 63.004 63.100 -0.087 0.000 0.772 264 P CB 0.835 32.448 31.700 -0.146 0.000 0.871 265 V N 5.256 125.277 119.914 0.177 0.000 2.487 265 V HA 0.513 4.633 4.120 0.000 0.000 0.298 265 V C -0.768 175.392 176.094 0.110 0.000 1.028 265 V CA -0.441 61.935 62.300 0.125 0.000 0.860 265 V CB 1.485 33.317 31.823 0.014 0.000 0.991 265 V HN 0.386 nan 8.190 nan 0.000 0.427 266 F N 3.550 123.287 119.950 -0.356 0.000 2.539 266 F HA 0.871 5.398 4.527 0.000 0.000 0.318 266 F C 0.149 175.566 175.800 -0.638 0.000 1.135 266 F CA -1.052 56.460 58.000 -0.814 0.000 0.915 266 F CB 1.888 39.915 39.000 -1.621 0.000 1.176 266 F HN 0.567 nan 8.300 nan 0.000 0.440 267 G N 6.054 114.357 108.800 -0.829 0.000 2.482 267 G HA2 0.663 4.623 3.960 0.000 0.000 0.317 267 G HA3 0.663 4.623 3.960 0.000 0.000 0.317 267 G C -1.684 172.683 174.900 -0.888 0.000 1.241 267 G CA -0.752 43.824 45.100 -0.874 0.000 0.967 267 G HN 0.644 nan 8.290 nan 0.000 0.482 268 I N 1.614 121.736 120.570 -0.746 0.000 2.436 268 I HA 0.294 4.464 4.170 0.000 0.000 0.289 268 I C 1.092 176.978 176.117 -0.385 0.000 1.010 268 I CA -0.196 60.791 61.300 -0.522 0.000 1.098 268 I CB 1.800 39.592 38.000 -0.347 0.000 1.266 268 I HN 0.770 nan 8.210 nan 0.000 0.434 269 S N 3.740 119.182 115.700 -0.430 0.000 4.157 269 S HA -0.324 4.146 4.470 0.000 0.000 0.539 269 S C 1.187 175.677 174.600 -0.183 0.000 1.854 269 S CA 2.290 60.278 58.200 -0.354 0.000 4.235 269 S CB -0.953 62.044 63.200 -0.338 0.000 0.383 269 S HN 0.707 nan 8.310 nan 0.000 0.457 270 L N 2.385 123.521 121.223 -0.145 0.000 2.042 270 L HA 0.119 4.459 4.340 0.000 0.000 0.210 270 L C 2.427 179.159 176.870 -0.230 0.000 1.076 270 L CA 2.831 57.571 54.840 -0.167 0.000 0.749 270 L CB -1.213 40.766 42.059 -0.134 0.000 0.893 270 L HN 0.630 nan 8.230 nan 0.000 0.432 271 G N -2.141 106.541 108.800 -0.196 0.000 2.448 271 G HA2 -0.358 3.602 3.960 0.000 0.000 0.219 271 G HA3 -0.358 3.602 3.960 0.000 0.000 0.219 271 G C 1.451 176.186 174.900 -0.276 0.000 1.127 271 G CA 0.980 45.939 45.100 -0.234 0.000 0.766 271 G HN 0.687 nan 8.290 nan 0.000 0.552 272 H N 0.088 118.946 119.070 -0.354 0.000 2.357 272 H HA 0.044 4.601 4.556 0.000 0.000 0.301 272 H C 2.536 177.706 175.328 -0.264 0.000 1.082 272 H CA 1.897 57.754 56.048 -0.318 0.000 1.342 272 H CB -0.078 29.480 29.762 -0.340 0.000 1.389 272 H HN 0.379 nan 8.280 nan 0.000 0.511 273 Q N 0.191 119.782 119.800 -0.349 0.000 2.079 273 Q HA -0.067 4.274 4.340 0.000 0.000 0.200 273 Q C 2.507 178.287 176.000 -0.367 0.000 0.974 273 Q CA 1.647 57.223 55.803 -0.378 0.000 0.840 273 Q CB 0.011 28.590 28.738 -0.265 0.000 0.898 273 Q HN 0.481 nan 8.270 nan 0.000 0.430 274 L N -0.000 121.005 121.223 -0.363 0.000 2.012 274 L HA -0.222 4.118 4.340 0.000 0.000 0.210 274 L C 2.316 179.008 176.870 -0.298 0.000 1.073 274 L CA 0.631 55.251 54.840 -0.368 0.000 0.748 274 L CB -0.600 41.192 42.059 -0.445 0.000 0.891 274 L HN 0.295 nan 8.230 nan 0.000 0.431 275 L N 0.480 121.535 121.223 -0.281 0.000 1.990 275 L HA -0.235 4.105 4.340 0.000 0.000 0.213 275 L C 2.687 179.427 176.870 -0.216 0.000 1.072 275 L CA 2.211 56.918 54.840 -0.223 0.000 0.755 275 L CB -1.026 40.903 42.059 -0.216 0.000 0.889 275 L HN 0.196 nan 8.230 nan 0.000 0.432 276 A N -0.616 122.027 122.820 -0.294 0.000 1.892 276 A HA -0.234 4.086 4.320 0.000 0.000 0.218 276 A C 2.317 179.781 177.584 -0.200 0.000 1.188 276 A CA 2.301 54.179 52.037 -0.265 0.000 0.631 276 A CB -1.015 17.758 19.000 -0.378 0.000 0.822 276 A HN 0.541 nan 8.150 nan 0.000 0.447 277 L N -0.978 120.112 121.223 -0.221 0.000 2.046 277 L HA -0.170 4.170 4.340 0.000 0.000 0.208 277 L C 3.019 179.793 176.870 -0.160 0.000 1.077 277 L CA 1.050 55.776 54.840 -0.190 0.000 0.747 277 L CB -0.488 41.435 42.059 -0.225 0.000 0.896 277 L HN 0.431 nan 8.230 nan 0.000 0.432 278 A N -1.050 121.670 122.820 -0.167 0.000 2.121 278 A HA -0.115 4.205 4.320 0.000 0.000 0.218 278 A C 2.224 179.749 177.584 -0.099 0.000 1.154 278 A CA 1.635 53.590 52.037 -0.136 0.000 0.679 278 A CB -0.330 18.589 19.000 -0.136 0.000 0.795 278 A HN 0.393 nan 8.150 nan 0.000 0.458 279 S N -1.667 113.975 115.700 -0.097 0.000 2.577 279 S HA 0.396 4.866 4.470 0.000 0.000 0.219 279 S C 1.299 175.862 174.600 -0.062 0.000 0.962 279 S CA 0.615 58.776 58.200 -0.066 0.000 0.921 279 S CB 0.276 63.445 63.200 -0.051 0.000 0.789 279 S HN 1.531 nan 8.310 nan 0.000 0.497 280 G N 1.163 109.916 108.800 -0.078 0.000 2.176 280 G HA2 -0.158 3.803 3.960 0.000 0.000 0.232 280 G HA3 -0.158 3.803 3.960 0.000 0.000 0.232 280 G C 0.232 175.089 174.900 -0.071 0.000 0.986 280 G CA -0.102 44.957 45.100 -0.068 0.000 0.643 280 G HN 0.801 nan 8.290 nan 0.000 0.522 281 A N -0.273 122.495 122.820 -0.088 0.000 2.249 281 A HA 0.779 5.099 4.320 0.000 0.000 0.281 281 A C 0.463 177.989 177.584 -0.097 0.000 1.127 281 A CA 0.038 52.022 52.037 -0.088 0.000 0.833 281 A CB 0.616 19.555 19.000 -0.102 0.000 1.140 281 A HN 0.294 nan 8.150 nan 0.000 0.502 282 K N 0.352 120.701 120.400 -0.086 0.000 2.316 282 K HA 0.525 4.845 4.320 0.000 0.000 0.251 282 K C -0.938 175.613 176.600 -0.080 0.000 0.934 282 K CA -0.384 55.854 56.287 -0.081 0.000 0.802 282 K CB 2.008 34.474 32.500 -0.057 0.000 1.171 282 K HN 0.861 nan 8.250 nan 0.000 0.426 283 T N -1.754 112.750 114.554 -0.083 0.000 2.888 283 T HA 0.638 4.988 4.350 0.000 0.000 0.284 283 T C 0.129 174.838 174.700 0.016 0.000 1.017 283 T CA -0.761 61.306 62.100 -0.054 0.000 1.022 283 T CB 1.259 70.065 68.868 -0.104 0.000 1.013 283 T HN 0.347 nan 8.240 nan 0.000 0.465 284 V N -0.492 119.467 119.914 0.074 0.000 2.960 284 V HA 0.705 4.825 4.120 0.000 0.000 0.315 284 V C -0.357 175.850 176.094 0.189 0.000 1.087 284 V CA -1.360 61.004 62.300 0.106 0.000 0.982 284 V CB 1.796 33.635 31.823 0.027 0.000 1.039 284 V HN 1.072 nan 8.190 nan 0.000 0.437 285 K N 2.425 122.884 120.400 0.098 0.000 2.227 285 K HA 0.569 4.889 4.320 0.000 0.000 0.280 285 K C -0.325 176.132 176.600 -0.238 0.000 1.041 285 K CA -0.572 55.573 56.287 -0.236 0.000 0.905 285 K CB 1.221 33.500 32.500 -0.368 0.000 1.068 285 K HN 0.794 nan 8.250 nan 0.000 0.470 286 M N 3.091 122.496 119.600 -0.325 0.000 2.226 286 M HA 0.017 4.497 4.480 0.000 0.000 0.324 286 M C 1.587 177.739 176.300 -0.246 0.000 1.112 286 M CA 0.375 55.502 55.300 -0.288 0.000 1.176 286 M CB 0.670 33.033 32.600 -0.395 0.000 1.430 286 M HN 0.621 nan 8.290 nan 0.000 0.462 287 K N 1.439 121.709 120.400 -0.218 0.000 1.991 287 K HA -0.188 4.132 4.320 0.000 0.000 0.212 287 K C 1.080 177.668 176.600 -0.020 0.000 1.049 287 K CA 2.244 58.470 56.287 -0.101 0.000 0.932 287 K CB 0.041 32.506 32.500 -0.058 0.000 0.717 287 K HN 0.735 nan 8.250 nan 0.000 0.441 288 F N -2.508 117.408 119.950 -0.057 0.000 2.880 288 F HA 0.433 4.960 4.527 0.000 0.000 0.346 288 F C 0.448 176.191 175.800 -0.093 0.000 1.054 288 F CA 0.088 58.054 58.000 -0.056 0.000 1.151 288 F CB 0.299 39.300 39.000 0.002 0.000 1.066 288 F HN 0.233 nan 8.300 nan 0.000 0.566 289 G N 1.215 109.716 108.800 -0.498 0.000 2.681 289 G HA2 -0.158 3.802 3.960 0.000 0.000 0.220 289 G HA3 -0.158 3.802 3.960 0.000 0.000 0.220 289 G C -1.193 173.392 174.900 -0.525 0.000 1.353 289 G CA -0.309 44.438 45.100 -0.588 0.000 0.872 289 G HN 0.791 nan 8.290 nan 0.000 0.557 290 H N 0.179 118.658 119.070 -0.986 0.000 2.800 290 H HA 0.565 5.121 4.556 0.000 0.000 0.322 290 H C -0.986 173.910 175.328 -0.720 0.000 0.979 290 H CA -0.610 55.052 56.048 -0.644 0.000 1.277 290 H CB 1.251 30.641 29.762 -0.621 0.000 1.484 290 H HN 0.607 nan 8.280 nan 0.000 0.512 291 H N 2.135 121.270 119.070 0.109 0.000 3.092 291 H HA 0.558 5.114 4.556 0.000 0.000 0.308 291 H C 0.033 175.471 175.328 0.183 0.000 1.047 291 H CA -0.574 55.553 56.048 0.133 0.000 1.466 291 H CB 1.745 31.567 29.762 0.100 0.000 1.597 291 H HN 0.931 nan 8.280 nan 0.000 0.512 292 G N 0.068 109.043 108.800 0.291 0.000 2.322 292 G HA2 0.407 4.367 3.960 0.000 0.000 0.295 292 G HA3 0.407 4.367 3.960 0.000 0.000 0.295 292 G C -0.139 174.896 174.900 0.225 0.000 1.369 292 G CA -0.261 45.000 45.100 0.268 0.000 0.821 292 G HN 0.627 nan 8.290 nan 0.000 0.536 293 G N -0.774 108.142 108.800 0.192 0.000 3.596 293 G HA2 0.330 4.290 3.960 0.000 0.000 0.274 293 G HA3 0.330 4.290 3.960 0.000 0.000 0.274 293 G C 0.517 175.497 174.900 0.134 0.000 1.007 293 G CA 0.742 45.935 45.100 0.155 0.000 0.825 293 G HN 0.937 nan 8.290 nan 0.000 0.508 294 N N -0.745 118.046 118.700 0.152 0.000 2.235 294 N HA 0.083 4.823 4.740 0.000 0.000 0.231 294 N C -0.392 175.113 175.510 -0.009 0.000 1.177 294 N CA -0.650 52.462 53.050 0.102 0.000 0.874 294 N CB -0.530 38.046 38.487 0.148 0.000 1.097 294 N HN 0.298 nan 8.380 nan 0.000 0.518 295 H N 2.833 121.834 119.070 -0.115 0.000 3.015 295 H HA 0.205 4.761 4.556 0.000 0.000 0.268 295 H C -2.110 172.972 175.328 -0.411 0.000 1.113 295 H CA -1.345 54.453 56.048 -0.417 0.000 1.479 295 H CB 0.822 30.451 29.762 -0.222 0.000 1.493 295 H HN 0.159 nan 8.280 nan 0.000 0.486 296 P HA -0.005 nan 4.420 nan 0.000 0.271 296 P C -0.957 176.332 177.300 -0.018 0.000 1.220 296 P CA -0.022 62.939 63.100 -0.231 0.000 0.768 296 P CB 1.347 32.867 31.700 -0.299 0.000 0.848 297 V N 4.361 124.320 119.914 0.074 0.000 2.569 297 V HA 0.305 4.425 4.120 0.000 0.000 0.301 297 V C 0.266 176.467 176.094 0.179 0.000 1.044 297 V CA -0.710 61.682 62.300 0.153 0.000 0.874 297 V CB 1.903 33.858 31.823 0.221 0.000 1.002 297 V HN 0.479 nan 8.190 nan 0.000 0.424 298 K N 3.084 123.575 120.400 0.152 0.000 2.172 298 K HA 0.322 4.642 4.320 0.000 0.000 0.276 298 K C -0.521 176.140 176.600 0.100 0.000 1.013 298 K CA -0.548 55.807 56.287 0.113 0.000 0.913 298 K CB 1.130 33.667 32.500 0.062 0.000 1.055 298 K HN 0.717 nan 8.250 nan 0.000 0.461 299 D N 4.846 125.256 120.400 0.017 0.000 2.393 299 D HA -0.011 4.629 4.640 0.000 0.000 0.232 299 D C 1.224 177.424 176.300 -0.167 0.000 1.192 299 D CA -0.391 53.461 54.000 -0.248 0.000 0.882 299 D CB 1.112 41.815 40.800 -0.162 0.000 1.038 299 D HN 0.412 nan 8.370 nan 0.000 0.499 300 V N 1.949 121.763 119.914 -0.167 0.000 2.594 300 V HA -0.171 3.950 4.120 0.000 0.000 0.253 300 V C 1.792 177.835 176.094 -0.085 0.000 1.069 300 V CA 1.357 63.606 62.300 -0.084 0.000 1.082 300 V CB -0.607 31.187 31.823 -0.047 0.000 0.680 300 V HN 0.352 nan 8.190 nan 0.000 0.469 301 E N 0.885 121.010 120.200 -0.126 0.000 2.046 301 E HA -0.090 4.260 4.350 0.000 0.000 0.190 301 E C 2.222 178.773 176.600 -0.082 0.000 0.982 301 E CA 1.554 57.893 56.400 -0.101 0.000 0.800 301 E CB -0.070 29.555 29.700 -0.124 0.000 0.756 301 E HN 0.665 nan 8.360 nan 0.000 0.449 302 K N -0.100 120.247 120.400 -0.088 0.000 2.379 302 K HA 0.070 4.390 4.320 0.000 0.000 0.194 302 K C 0.324 176.900 176.600 -0.040 0.000 1.031 302 K CA 0.318 56.569 56.287 -0.060 0.000 1.037 302 K CB 0.229 32.694 32.500 -0.058 0.000 0.824 302 K HN -0.002 nan 8.250 nan 0.000 0.516 303 N N 1.050 119.725 118.700 -0.040 0.000 2.746 303 N HA -0.151 4.589 4.740 0.000 0.000 0.250 303 N C -1.069 174.437 175.510 -0.008 0.000 1.055 303 N CA 0.702 53.740 53.050 -0.020 0.000 0.699 303 N CB -1.238 37.240 38.487 -0.014 0.000 0.919 303 N HN 0.215 nan 8.380 nan 0.000 0.548 304 V N -2.360 117.551 119.914 -0.005 0.000 2.789 304 V HA 0.889 5.009 4.120 0.000 0.000 0.311 304 V C 0.135 176.247 176.094 0.031 0.000 1.073 304 V CA -0.815 61.491 62.300 0.011 0.000 0.921 304 V CB 2.346 34.173 31.823 0.008 0.000 1.009 304 V HN -0.027 nan 8.190 nan 0.000 0.426 305 V N 5.892 125.827 119.914 0.035 0.000 2.612 305 V HA 0.671 4.792 4.120 0.000 0.000 0.301 305 V C 0.199 176.325 176.094 0.053 0.000 1.046 305 V CA -0.477 61.851 62.300 0.048 0.000 0.946 305 V CB 1.662 33.504 31.823 0.030 0.000 1.003 305 V HN 1.056 nan 8.190 nan 0.000 0.459 306 M N 4.220 123.865 119.600 0.074 0.000 2.457 306 M HA 0.656 5.136 4.480 0.000 0.000 0.300 306 M C -1.429 174.911 176.300 0.067 0.000 1.141 306 M CA -0.777 54.567 55.300 0.072 0.000 0.901 306 M CB 2.221 34.868 32.600 0.079 0.000 1.687 306 M HN 0.172 nan 8.290 nan 0.000 0.449 307 I N 2.893 123.496 120.570 0.056 0.000 2.371 307 I HA 0.448 4.618 4.170 0.000 0.000 0.290 307 I C 0.477 176.649 176.117 0.093 0.000 1.028 307 I CA 0.102 61.430 61.300 0.046 0.000 1.345 307 I CB 0.702 38.720 38.000 0.031 0.000 1.407 307 I HN 0.935 nan 8.210 nan 0.000 0.501 308 T N 2.302 116.924 114.554 0.114 0.000 2.907 308 T HA 0.847 5.198 4.350 0.000 0.000 0.290 308 T C -0.411 174.391 174.700 0.171 0.000 1.066 308 T CA -0.972 61.226 62.100 0.163 0.000 1.012 308 T CB 2.118 71.111 68.868 0.208 0.000 1.184 308 T HN 0.632 nan 8.240 nan 0.000 0.522 309 A N 1.749 124.691 122.820 0.203 0.000 2.260 309 A HA 0.660 4.980 4.320 0.000 0.000 0.308 309 A C -0.073 177.665 177.584 0.257 0.000 1.254 309 A CA -0.654 51.508 52.037 0.208 0.000 0.874 309 A CB 0.345 19.468 19.000 0.206 0.000 1.153 309 A HN 0.660 nan 8.150 nan 0.000 0.527 310 Q N 1.180 121.111 119.800 0.219 0.000 2.348 310 Q HA 0.494 4.834 4.340 0.000 0.000 0.271 310 Q C -1.091 175.027 176.000 0.197 0.000 1.067 310 Q CA -0.627 55.315 55.803 0.231 0.000 0.839 310 Q CB 2.164 30.966 28.738 0.105 0.000 1.354 310 Q HN 0.765 nan 8.270 nan 0.000 0.447 311 N N 1.234 120.058 118.700 0.206 0.000 3.304 311 N HA 0.074 4.814 4.740 0.000 0.000 0.187 311 N C -2.203 173.336 175.510 0.048 0.000 1.482 311 N CA -0.189 52.885 53.050 0.040 0.000 0.785 311 N CB 0.025 38.455 38.487 -0.096 0.000 1.619 311 N HN 0.760 nan 8.380 nan 0.000 0.624 312 H N -1.836 117.056 119.070 -0.295 0.000 3.029 312 H HA 0.611 5.167 4.556 0.000 0.000 0.358 312 H C 0.412 175.568 175.328 -0.286 0.000 1.129 312 H CA -0.929 55.000 56.048 -0.198 0.000 1.230 312 H CB 1.251 30.915 29.762 -0.164 0.000 1.827 312 H HN 0.091 nan 8.280 nan 0.000 0.530 313 G N 1.470 110.221 108.800 -0.082 0.000 2.921 313 G HA2 0.223 4.183 3.960 0.000 0.000 0.213 313 G HA3 0.223 4.183 3.960 0.000 0.000 0.213 313 G C -0.590 174.003 174.900 -0.511 0.000 1.143 313 G CA -0.003 44.936 45.100 -0.269 0.000 0.764 313 G HN 0.367 nan 8.290 nan 0.000 0.542 314 F N -0.295 119.645 119.950 -0.018 0.000 2.611 314 F HA 0.793 5.320 4.527 0.000 0.000 0.324 314 F C 0.224 176.019 175.800 -0.007 0.000 1.061 314 F CA -1.029 56.951 58.000 -0.034 0.000 0.954 314 F CB 2.330 41.297 39.000 -0.055 0.000 1.301 314 F HN 0.077 nan 8.300 nan 0.000 0.482 315 A N 0.268 123.174 122.820 0.145 0.000 2.587 315 A HA 0.762 5.082 4.320 0.000 0.000 0.293 315 A C -1.824 175.762 177.584 0.004 0.000 1.087 315 A CA -0.770 51.284 52.037 0.028 0.000 0.692 315 A CB 1.280 20.266 19.000 -0.023 0.000 1.291 315 A HN 0.460 nan 8.150 nan 0.000 0.407 316 V N 2.009 121.909 119.914 -0.024 0.000 2.461 316 V HA 0.212 4.332 4.120 0.000 0.000 0.275 316 V C 0.006 176.082 176.094 -0.030 0.000 1.047 316 V CA -0.297 61.966 62.300 -0.062 0.000 0.955 316 V CB 1.194 32.938 31.823 -0.131 0.000 0.988 316 V HN 0.862 nan 8.190 nan 0.000 0.471 317 D N 3.625 124.006 120.400 -0.033 0.000 2.363 317 D HA -0.009 4.631 4.640 0.000 0.000 0.263 317 D C 1.172 177.463 176.300 -0.015 0.000 1.258 317 D CA 0.309 54.298 54.000 -0.019 0.000 0.907 317 D CB 0.957 41.745 40.800 -0.020 0.000 1.107 317 D HN 0.758 nan 8.370 nan 0.000 0.495 318 E N 3.364 123.564 120.200 -0.000 0.000 2.070 318 E HA -0.262 4.088 4.350 0.000 0.000 0.197 318 E C 1.493 178.094 176.600 0.003 0.000 1.004 318 E CA 1.320 57.725 56.400 0.008 0.000 0.805 318 E CB 0.000 29.713 29.700 0.021 0.000 0.744 318 E HN 0.561 nan 8.360 nan 0.000 0.451 319 A N 0.066 122.886 122.820 0.001 0.000 2.259 319 A HA -0.096 4.224 4.320 0.000 0.000 0.212 319 A C 1.906 179.486 177.584 -0.007 0.000 1.178 319 A CA 1.635 53.672 52.037 -0.001 0.000 0.734 319 A CB -0.543 18.457 19.000 0.001 0.000 0.774 319 A HN 0.452 nan 8.150 nan 0.000 0.481 320 T N -3.957 110.589 114.554 -0.013 0.000 3.084 320 T HA 0.413 4.763 4.350 0.000 0.000 0.270 320 T C 0.129 174.815 174.700 -0.023 0.000 1.008 320 T CA -0.508 61.580 62.100 -0.020 0.000 0.900 320 T CB -0.288 68.563 68.868 -0.028 0.000 1.084 320 T HN -0.032 nan 8.240 nan 0.000 0.538 321 L N 3.801 125.014 121.223 -0.017 0.000 2.514 321 L HA 0.346 4.686 4.340 0.000 0.000 0.280 321 L C -1.909 174.953 176.870 -0.012 0.000 1.223 321 L CA -1.536 53.294 54.840 -0.017 0.000 0.864 321 L CB -0.130 41.927 42.059 -0.003 0.000 1.118 321 L HN 0.153 nan 8.230 nan 0.000 0.494 322 P HA 0.163 nan 4.420 nan 0.000 0.276 322 P C -0.226 177.074 177.300 0.001 0.000 1.244 322 P CA -0.515 62.579 63.100 -0.010 0.000 0.801 322 P CB 0.687 32.379 31.700 -0.014 0.000 1.006 323 A N 2.218 125.040 122.820 0.002 0.000 2.225 323 A HA -0.166 4.154 4.320 0.000 0.000 0.215 323 A C 1.407 178.999 177.584 0.014 0.000 1.164 323 A CA 1.333 53.374 52.037 0.007 0.000 0.710 323 A CB -1.433 17.570 19.000 0.004 0.000 0.780 323 A HN 0.798 nan 8.150 nan 0.000 0.473 324 N N -1.283 117.427 118.700 0.017 0.000 2.280 324 N HA 0.228 4.968 4.740 0.000 0.000 0.192 324 N C -0.188 175.351 175.510 0.048 0.000 1.109 324 N CA -0.216 52.851 53.050 0.029 0.000 0.855 324 N CB 0.159 38.661 38.487 0.026 0.000 0.974 324 N HN 0.323 nan 8.380 nan 0.000 0.482 325 L N 2.422 123.669 121.223 0.041 0.000 2.318 325 L HA 0.360 4.700 4.340 0.000 0.000 0.277 325 L C -0.346 176.561 176.870 0.063 0.000 1.008 325 L CA -0.896 53.978 54.840 0.057 0.000 0.846 325 L CB 1.233 43.307 42.059 0.026 0.000 1.220 325 L HN 0.284 nan 8.230 nan 0.000 0.423 326 R N 3.351 123.907 120.500 0.092 0.000 2.368 326 R HA 0.524 4.864 4.340 0.000 0.000 0.302 326 R C -1.101 175.263 176.300 0.107 0.000 1.002 326 R CA -0.650 55.497 56.100 0.078 0.000 0.929 326 R CB 1.592 31.924 30.300 0.055 0.000 1.073 326 R HN 0.253 nan 8.270 nan 0.000 0.464 327 V N 4.328 124.290 119.914 0.080 0.000 2.446 327 V HA 0.002 4.122 4.120 0.000 0.000 0.276 327 V C 1.445 177.590 176.094 0.084 0.000 1.030 327 V CA 0.547 62.903 62.300 0.094 0.000 1.033 327 V CB 0.781 32.643 31.823 0.065 0.000 0.993 327 V HN 1.103 nan 8.190 nan 0.000 0.477 328 T N 1.094 115.734 114.554 0.142 0.000 3.034 328 T HA 0.182 4.532 4.350 0.000 0.000 0.248 328 T C 0.451 175.076 174.700 -0.126 0.000 1.040 328 T CA 0.292 62.427 62.100 0.057 0.000 1.107 328 T CB 0.119 69.111 68.868 0.207 0.000 0.932 328 T HN 0.662 nan 8.240 nan 0.000 0.474 329 H N -0.166 118.985 119.070 0.134 0.000 2.930 329 H HA 0.776 5.332 4.556 0.000 0.000 0.371 329 H C -1.156 174.218 175.328 0.077 0.000 1.169 329 H CA -0.822 55.308 56.048 0.136 0.000 1.157 329 H CB 1.900 31.830 29.762 0.281 0.000 1.789 329 H HN 0.082 nan 8.280 nan 0.000 0.547 330 K N 0.540 121.053 120.400 0.188 0.000 2.469 330 K HA 0.454 4.774 4.320 0.000 0.000 0.254 330 K C -0.712 175.959 176.600 0.120 0.000 0.939 330 K CA -0.926 55.432 56.287 0.117 0.000 0.812 330 K CB 2.780 35.335 32.500 0.091 0.000 1.301 330 K HN 0.506 nan 8.250 nan 0.000 0.433 331 S N 1.982 117.755 115.700 0.123 0.000 2.531 331 S HA 0.099 4.570 4.470 0.000 0.000 0.279 331 S C 0.759 175.461 174.600 0.169 0.000 1.305 331 S CA -0.469 57.839 58.200 0.181 0.000 1.058 331 S CB 0.328 63.725 63.200 0.328 0.000 0.899 331 S HN 0.487 nan 8.310 nan 0.000 0.493 332 L N 5.367 126.655 121.223 0.108 0.000 2.492 332 L HA 0.281 4.622 4.340 0.000 0.000 0.223 332 L C 1.438 178.408 176.870 0.166 0.000 1.132 332 L CA 0.956 55.846 54.840 0.082 0.000 0.850 332 L CB -0.921 41.147 42.059 0.014 0.000 0.966 332 L HN 0.689 nan 8.230 nan 0.000 0.454 333 F N 0.510 120.464 119.950 0.006 0.000 2.187 333 F HA -0.061 4.466 4.527 0.000 0.000 0.295 333 F C 1.875 177.693 175.800 0.030 0.000 1.091 333 F CA 1.214 59.164 58.000 -0.084 0.000 1.308 333 F CB -0.249 38.526 39.000 -0.374 0.000 1.030 333 F HN 0.353 nan 8.300 nan 0.000 0.487 334 D N -3.340 117.253 120.400 0.322 0.000 2.525 334 D HA 0.212 4.852 4.640 0.000 0.000 0.231 334 D C 1.581 177.987 176.300 0.177 0.000 1.216 334 D CA 0.846 54.984 54.000 0.231 0.000 0.813 334 D CB -0.001 40.952 40.800 0.255 0.000 1.108 334 D HN 0.253 nan 8.370 nan 0.000 0.524 335 G N 0.724 109.632 108.800 0.181 0.000 2.176 335 G HA2 -0.286 3.674 3.960 0.000 0.000 0.253 335 G HA3 -0.286 3.674 3.960 0.000 0.000 0.253 335 G C 0.582 175.551 174.900 0.116 0.000 0.979 335 G CA 0.619 45.796 45.100 0.127 0.000 0.641 335 G HN 0.879 nan 8.290 nan 0.000 0.530 336 T N -0.961 113.685 114.554 0.153 0.000 2.855 336 T HA 0.505 4.855 4.350 0.000 0.000 0.314 336 T C 0.692 175.433 174.700 0.070 0.000 1.077 336 T CA -0.120 62.043 62.100 0.105 0.000 1.095 336 T CB 1.697 70.627 68.868 0.103 0.000 0.987 336 T HN 1.056 nan 8.240 nan 0.000 0.546 337 L N 2.205 123.447 121.223 0.032 0.000 2.455 337 L HA 0.210 4.550 4.340 0.000 0.000 0.272 337 L C 1.036 177.871 176.870 -0.059 0.000 1.174 337 L CA 0.619 55.475 54.840 0.027 0.000 0.869 337 L CB 0.219 42.306 42.059 0.047 0.000 1.130 337 L HN 0.761 nan 8.230 nan 0.000 0.474 338 Q N 3.486 123.241 119.800 -0.075 0.000 2.245 338 Q HA 0.393 4.733 4.340 0.000 0.000 0.250 338 Q C 0.221 175.989 176.000 -0.387 0.000 0.830 338 Q CA 0.575 56.171 55.803 -0.345 0.000 0.950 338 Q CB 1.511 30.079 28.738 -0.284 0.000 1.124 338 Q HN 0.836 nan 8.270 nan 0.000 0.502 339 G N 1.157 109.999 108.800 0.069 0.000 2.698 339 G HA2 0.662 4.622 3.960 0.000 0.000 0.293 339 G HA3 0.662 4.622 3.960 0.000 0.000 0.293 339 G C -1.293 173.820 174.900 0.355 0.000 1.437 339 G CA -0.559 44.715 45.100 0.290 0.000 0.852 339 G HN 0.095 nan 8.290 nan 0.000 0.499 340 I N -1.956 118.840 120.570 0.376 0.000 2.918 340 I HA 0.704 4.874 4.170 0.000 0.000 0.301 340 I C -1.992 174.332 176.117 0.344 0.000 1.312 340 I CA -1.124 60.350 61.300 0.290 0.000 1.007 340 I CB 2.868 40.974 38.000 0.177 0.000 1.281 340 I HN 0.593 nan 8.210 nan 0.000 0.440 341 H N 3.259 122.458 119.070 0.214 0.000 2.771 341 H HA 0.516 5.072 4.556 0.000 0.000 0.361 341 H C -1.188 174.223 175.328 0.138 0.000 1.108 341 H CA -0.750 55.434 56.048 0.227 0.000 1.201 341 H CB 2.616 32.492 29.762 0.189 0.000 1.681 341 H HN 0.548 nan 8.280 nan 0.000 0.534 342 R N 2.125 122.944 120.500 0.532 0.000 2.316 342 R HA 0.050 4.390 4.340 0.000 0.000 0.314 342 R C 1.178 177.631 176.300 0.255 0.000 1.069 342 R CA 0.321 56.605 56.100 0.307 0.000 0.959 342 R CB 0.454 30.889 30.300 0.224 0.000 0.987 342 R HN 0.830 nan 8.270 nan 0.000 0.446 343 T N -1.536 113.085 114.554 0.112 0.000 2.881 343 T HA -0.157 4.193 4.350 0.000 0.000 0.270 343 T C 0.902 175.618 174.700 0.026 0.000 1.068 343 T CA 1.558 63.676 62.100 0.030 0.000 1.131 343 T CB 0.033 68.916 68.868 0.024 0.000 0.871 343 T HN 0.621 nan 8.240 nan 0.000 0.479 344 D N -0.866 119.570 120.400 0.060 0.000 2.474 344 D HA 0.173 4.814 4.640 0.000 0.000 0.213 344 D C 0.558 176.905 176.300 0.078 0.000 1.120 344 D CA -0.187 53.846 54.000 0.054 0.000 0.836 344 D CB 0.426 41.253 40.800 0.044 0.000 1.019 344 D HN 0.174 nan 8.370 nan 0.000 0.507 345 K N 0.664 121.137 120.400 0.122 0.000 2.444 345 K HA 0.393 4.714 4.320 0.000 0.000 0.252 345 K C -2.684 174.045 176.600 0.215 0.000 0.993 345 K CA -1.795 54.575 56.287 0.137 0.000 0.847 345 K CB 2.353 34.923 32.500 0.118 0.000 1.340 345 K HN -0.243 nan 8.250 nan 0.000 0.446 346 P HA 0.231 nan 4.420 nan 0.000 0.214 346 P C -1.169 176.243 177.300 0.188 0.000 1.807 346 P CA -0.138 63.085 63.100 0.206 0.000 0.921 346 P CB 0.002 31.765 31.700 0.104 0.000 1.835 347 A N 1.531 124.464 122.820 0.188 0.000 2.356 347 A HA 0.834 5.154 4.320 0.000 0.000 0.310 347 A C -0.792 176.793 177.584 0.001 0.000 1.075 347 A CA -0.674 51.434 52.037 0.119 0.000 0.746 347 A CB 1.293 20.346 19.000 0.089 0.000 1.221 347 A HN 0.280 nan 8.150 nan 0.000 0.443 348 F N 0.390 120.185 119.950 -0.259 0.000 2.711 348 F HA 0.857 5.385 4.527 0.000 0.000 0.313 348 F C -0.407 175.445 175.800 0.086 0.000 1.141 348 F CA -0.311 57.551 58.000 -0.231 0.000 0.941 348 F CB 1.450 40.149 39.000 -0.500 0.000 1.349 348 F HN 0.935 nan 8.300 nan 0.000 0.464 349 S N 1.083 116.812 115.700 0.047 0.000 2.588 349 S HA 0.773 5.243 4.470 0.000 0.000 0.269 349 S C -2.207 172.531 174.600 0.230 0.000 1.157 349 S CA -0.659 57.551 58.200 0.017 0.000 0.824 349 S CB 2.169 65.378 63.200 0.016 0.000 1.126 349 S HN 1.120 nan 8.310 nan 0.000 0.464 350 F N 1.528 121.357 119.950 -0.201 0.000 2.547 350 F HA 0.590 5.117 4.527 0.000 0.000 0.316 350 F C 0.901 176.277 175.800 -0.707 0.000 1.121 350 F CA -0.796 56.953 58.000 -0.418 0.000 0.911 350 F CB 2.543 41.356 39.000 -0.311 0.000 1.179 350 F HN 0.824 nan 8.300 nan 0.000 0.443 351 Q N 3.438 122.315 119.800 -1.539 0.000 2.245 351 Q HA 0.229 4.569 4.340 0.000 0.000 0.201 351 Q C 0.874 176.216 176.000 -1.097 0.000 0.955 351 Q CA 1.228 56.214 55.803 -1.361 0.000 0.870 351 Q CB -0.122 27.818 28.738 -1.329 0.000 0.945 351 Q HN 0.845 nan 8.270 nan 0.000 0.461 352 G N -0.985 107.013 108.800 -1.337 0.000 2.510 352 G HA2 0.192 4.152 3.960 0.000 0.000 0.280 352 G HA3 0.192 4.152 3.960 0.000 0.000 0.280 352 G C -0.943 173.667 174.900 -0.483 0.000 1.386 352 G CA -0.570 44.122 45.100 -0.680 0.000 1.047 352 G HN 0.409 nan 8.290 nan 0.000 0.527 353 H N 0.454 119.596 119.070 0.120 0.000 2.691 353 H HA 0.209 4.765 4.556 0.000 0.000 0.281 353 H C -1.692 173.761 175.328 0.209 0.000 1.121 353 H CA -1.390 54.746 56.048 0.146 0.000 1.254 353 H CB 2.059 31.879 29.762 0.097 0.000 1.390 353 H HN 0.201 nan 8.280 nan 0.000 0.491 354 P HA -0.153 nan 4.420 nan 0.000 0.219 354 P C 1.543 179.077 177.300 0.391 0.000 1.150 354 P CA 0.951 64.172 63.100 0.201 0.000 0.814 354 P CB 0.431 32.094 31.700 -0.063 0.000 0.787 355 E N 0.103 120.565 120.200 0.436 0.000 2.511 355 E HA 0.009 4.359 4.350 0.000 0.000 0.196 355 E C 1.076 177.800 176.600 0.206 0.000 1.066 355 E CA 0.794 57.393 56.400 0.330 0.000 0.871 355 E CB -0.838 29.036 29.700 0.291 0.000 0.863 355 E HN 0.044 nan 8.360 nan 0.000 0.520 356 A N 1.225 124.193 122.820 0.248 0.000 5.324 356 A HA -0.370 3.950 4.320 0.000 0.000 0.337 356 A C 0.960 178.621 177.584 0.128 0.000 1.730 356 A CA 2.539 54.701 52.037 0.208 0.000 0.711 356 A CB -1.920 17.235 19.000 0.258 0.000 1.434 356 A HN 0.952 nan 8.150 nan 0.000 0.400 357 S N -0.607 115.161 115.700 0.113 0.000 3.578 357 S HA -0.047 4.423 4.470 0.000 0.000 0.449 357 S C -1.964 172.646 174.600 0.018 0.000 0.853 357 S CA 0.885 59.113 58.200 0.047 0.000 1.348 357 S CB -0.965 62.253 63.200 0.030 0.000 0.907 357 S HN 1.061 nan 8.310 nan 0.000 0.627 358 P HA 0.781 nan 4.420 nan 0.000 0.283 358 P C 0.470 177.817 177.300 0.079 0.000 1.271 358 P CA 0.474 63.593 63.100 0.031 0.000 0.841 358 P CB 1.363 33.066 31.700 0.006 0.000 1.122 359 G N -0.071 108.781 108.800 0.087 0.000 2.351 359 G HA2 0.144 4.104 3.960 0.000 0.000 0.353 359 G HA3 0.144 4.104 3.960 0.000 0.000 0.353 359 G C -3.310 171.662 174.900 0.121 0.000 1.358 359 G CA -0.946 44.217 45.100 0.105 0.000 0.995 359 G HN 0.446 nan 8.290 nan 0.000 0.611 360 P HA 0.191 nan 4.420 nan 0.000 0.266 360 P C 0.310 177.753 177.300 0.238 0.000 1.195 360 P CA 0.210 63.353 63.100 0.072 0.000 0.768 360 P CB 0.121 31.867 31.700 0.077 0.000 0.838 361 H N 0.243 119.361 119.070 0.081 0.000 2.547 361 H HA -0.046 4.510 4.556 0.000 0.000 0.266 361 H C 0.758 176.135 175.328 0.082 0.000 0.988 361 H CA -0.135 55.966 56.048 0.089 0.000 1.147 361 H CB 0.126 29.936 29.762 0.080 0.000 1.365 361 H HN 0.436 nan 8.280 nan 0.000 0.589 362 D N 1.475 121.990 120.400 0.191 0.000 2.191 362 D HA -0.183 4.458 4.640 0.000 0.000 0.195 362 D C 1.923 178.269 176.300 0.077 0.000 1.003 362 D CA 1.394 55.464 54.000 0.117 0.000 0.867 362 D CB -0.062 40.792 40.800 0.090 0.000 0.926 362 D HN 0.439 nan 8.370 nan 0.000 0.450 363 A N -0.286 122.575 122.820 0.068 0.000 2.307 363 A HA 0.483 4.803 4.320 0.000 0.000 0.218 363 A C 2.025 179.603 177.584 -0.009 0.000 1.228 363 A CA 0.783 52.784 52.037 -0.059 0.000 0.857 363 A CB -0.133 18.770 19.000 -0.161 0.000 0.897 363 A HN 0.153 nan 8.150 nan 0.000 0.495 364 A N 1.688 124.579 122.820 0.118 0.000 1.940 364 A HA -0.065 4.255 4.320 0.000 0.000 0.219 364 A C 0.051 177.789 177.584 0.257 0.000 1.176 364 A CA 1.810 53.992 52.037 0.242 0.000 0.631 364 A CB -1.399 17.692 19.000 0.151 0.000 0.814 364 A HN 0.447 nan 8.150 nan 0.000 0.446 365 P HA -0.138 nan 4.420 nan 0.000 0.220 365 P C 1.198 178.540 177.300 0.071 0.000 1.144 365 P CA 0.707 63.863 63.100 0.094 0.000 0.800 365 P CB -0.187 31.537 31.700 0.040 0.000 0.772 366 L N -2.495 118.711 121.223 -0.028 0.000 2.187 366 L HA -0.147 4.193 4.340 0.000 0.000 0.213 366 L C 2.255 179.043 176.870 -0.137 0.000 1.100 366 L CA 1.547 56.320 54.840 -0.112 0.000 0.765 366 L CB -1.051 40.831 42.059 -0.295 0.000 0.904 366 L HN -0.119 nan 8.230 nan 0.000 0.437 367 F N -0.159 119.808 119.950 0.029 0.000 2.146 367 F HA -0.203 4.324 4.527 0.000 0.000 0.298 367 F C 2.305 178.162 175.800 0.095 0.000 1.096 367 F CA 1.292 59.337 58.000 0.074 0.000 1.275 367 F CB -0.556 38.514 39.000 0.116 0.000 1.008 367 F HN 0.137 nan 8.300 nan 0.000 0.480 368 D N -0.900 119.667 120.400 0.278 0.000 2.133 368 D HA -0.282 4.358 4.640 0.000 0.000 0.192 368 D C 2.067 178.443 176.300 0.127 0.000 1.001 368 D CA 1.944 56.044 54.000 0.167 0.000 0.844 368 D CB -0.777 40.093 40.800 0.116 0.000 0.944 368 D HN 0.304 nan 8.370 nan 0.000 0.447 369 H N -0.040 119.010 119.070 -0.033 0.000 2.319 369 H HA -0.161 4.395 4.556 0.000 0.000 0.299 369 H C 1.859 177.138 175.328 -0.082 0.000 1.092 369 H CA 1.260 57.211 56.048 -0.160 0.000 1.302 369 H CB -0.754 28.748 29.762 -0.433 0.000 1.373 369 H HN 0.075 nan 8.280 nan 0.000 0.497 370 F N 0.752 120.594 119.950 -0.181 0.000 2.161 370 F HA -0.179 4.349 4.527 0.000 0.000 0.300 370 F C 2.084 177.786 175.800 -0.163 0.000 1.089 370 F CA 1.012 58.918 58.000 -0.158 0.000 1.282 370 F CB -0.453 38.460 39.000 -0.145 0.000 1.010 370 F HN 0.172 nan 8.300 nan 0.000 0.485 371 I N 0.139 120.606 120.570 -0.173 0.000 2.202 371 I HA -0.242 3.928 4.170 0.000 0.000 0.242 371 I C 2.426 178.325 176.117 -0.364 0.000 1.091 371 I CA 1.245 62.331 61.300 -0.356 0.000 1.368 371 I CB -1.484 36.441 38.000 -0.124 0.000 1.058 371 I HN 0.235 nan 8.210 nan 0.000 0.410 372 E N 0.932 121.014 120.200 -0.198 0.000 2.070 372 E HA -0.233 4.117 4.350 0.000 0.000 0.197 372 E C 2.447 178.941 176.600 -0.178 0.000 1.004 372 E CA 1.296 57.614 56.400 -0.138 0.000 0.805 372 E CB -0.069 29.605 29.700 -0.043 0.000 0.744 372 E HN 0.419 nan 8.360 nan 0.000 0.451 373 L N 0.547 121.617 121.223 -0.255 0.000 2.046 373 L HA -0.231 4.109 4.340 0.000 0.000 0.208 373 L C 2.503 179.257 176.870 -0.193 0.000 1.077 373 L CA 0.963 55.675 54.840 -0.213 0.000 0.747 373 L CB -0.367 41.545 42.059 -0.246 0.000 0.896 373 L HN 0.229 nan 8.230 nan 0.000 0.432 374 I N -0.399 119.948 120.570 -0.372 0.000 2.113 374 I HA -0.299 3.871 4.170 0.000 0.000 0.238 374 I C 2.482 178.439 176.117 -0.265 0.000 1.070 374 I CA 1.439 62.492 61.300 -0.411 0.000 1.332 374 I CB -0.432 37.098 38.000 -0.784 0.000 1.044 374 I HN 0.291 nan 8.210 nan 0.000 0.402 375 E N 0.457 120.444 120.200 -0.355 0.000 2.070 375 E HA -0.346 4.004 4.350 0.000 0.000 0.197 375 E C 2.171 178.742 176.600 -0.049 0.000 1.004 375 E CA 1.860 58.158 56.400 -0.169 0.000 0.805 375 E CB -0.213 29.420 29.700 -0.112 0.000 0.744 375 E HN 0.524 nan 8.360 nan 0.000 0.451 376 Q N 0.003 119.775 119.800 -0.047 0.000 2.167 376 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 376 Q C 1.969 177.992 176.000 0.038 0.000 0.970 376 Q CA 1.252 57.053 55.803 -0.005 0.000 0.855 376 Q CB -0.226 28.507 28.738 -0.007 0.000 0.911 376 Q HN 0.452 nan 8.270 nan 0.000 0.438 377 Y N 0.649 120.897 120.300 -0.086 0.000 2.314 377 Y HA -0.048 4.503 4.550 0.000 0.000 0.293 377 Y C 1.875 177.756 175.900 -0.032 0.000 1.129 377 Y CA 1.295 59.361 58.100 -0.057 0.000 1.201 377 Y CB 0.226 38.639 38.460 -0.079 0.000 0.999 377 Y HN 0.036 nan 8.280 nan 0.000 0.541 378 R N 0.124 120.599 120.500 -0.042 0.000 2.119 378 R HA -0.060 4.280 4.340 0.000 0.000 0.222 378 R C 2.159 178.400 176.300 -0.098 0.000 1.088 378 R CA 1.086 57.130 56.100 -0.093 0.000 0.984 378 R CB -0.161 30.173 30.300 0.056 0.000 0.884 378 R HN 0.160 nan 8.270 nan 0.000 0.447 379 K N 0.023 120.388 120.400 -0.057 0.000 2.218 379 K HA -0.067 4.254 4.320 0.000 0.000 0.205 379 K C 0.293 176.848 176.600 -0.076 0.000 1.046 379 K CA 1.050 57.310 56.287 -0.044 0.000 0.933 379 K CB 0.142 32.629 32.500 -0.022 0.000 0.728 379 K HN 0.089 nan 8.250 nan 0.000 0.454 380 T N 0.000 114.472 114.554 -0.137 0.000 3.816 380 T HA 0.000 4.350 4.350 0.000 0.000 0.228 380 T CA 0.000 62.001 62.100 -0.166 0.000 1.349 380 T CB 0.000 68.770 68.868 -0.163 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658