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 2sil_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVEKSVVFKA EGEHFTDQKG NTIVGSGSGG TTKYFRIPAM cTTSKGTIVV DATA SEQUENCE FADARHNTAS DQSFIDTAAA RSTDGGKTWN KKIAIYNDRV NSKLSRVMDP DATA SEQUENCE TcIVANIQGR ETILVMVGKW NNNDKTWGAY RDKAPDTDWD LVLYKSTDDG DATA SEQUENCE VTFSKVETNI HDIVTKNGTI SAMLGGVGSG LQLNDGKLVF PVQMVRTKNI DATA SEQUENCE TTVLNTSFIY STDGITWSLP SGYCEGFGSE NNIIEFNASL VNNIRNSGLR DATA SEQUENCE RSFETKDFGK TWTEFPPMDK KVDNRNHGVQ GSTITIPSGN KLVAAHSSAQ DATA SEQUENCE NKNNDYTRSD ISLYAHNLYS GEVKLIDDFY PKVGNASGAG YSCLSYRKNV DATA SEQUENCE DKETLYVVYE ANGSIEFQDL SRHLPVIKSY N 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.764 174.700 0.107 0.000 1.109 2 T CA 0.000 62.209 62.100 0.182 0.000 1.349 2 T CB 0.000 68.942 68.868 0.124 0.000 0.612 3 V N 2.263 122.238 119.914 0.101 0.000 2.904 3 V HA 0.413 4.533 4.120 0.000 0.000 0.305 3 V C 1.241 177.445 176.094 0.184 0.000 1.067 3 V CA 0.058 62.410 62.300 0.087 0.000 1.044 3 V CB 1.771 33.622 31.823 0.045 0.000 1.050 3 V HN 0.463 nan 8.190 nan 0.000 0.475 4 E N 2.073 122.352 120.200 0.132 0.000 2.107 4 E HA 0.016 4.366 4.350 0.000 0.000 0.191 4 E C 0.415 177.106 176.600 0.151 0.000 0.982 4 E CA 0.723 57.197 56.400 0.123 0.000 0.809 4 E CB 0.273 30.019 29.700 0.077 0.000 0.756 4 E HN 0.541 nan 8.360 nan 0.000 0.459 5 K N 0.242 120.756 120.400 0.189 0.000 2.565 5 K HA 0.189 4.509 4.320 0.000 0.000 0.251 5 K C -1.582 175.160 176.600 0.236 0.000 0.956 5 K CA -0.405 56.017 56.287 0.225 0.000 0.809 5 K CB 1.665 34.266 32.500 0.168 0.000 1.267 5 K HN 0.029 nan 8.250 nan 0.000 0.438 6 S N 0.874 116.760 115.700 0.311 0.000 2.661 6 S HA 0.568 5.038 4.470 0.000 0.000 0.285 6 S C -0.852 173.796 174.600 0.080 0.000 1.138 6 S CA -0.846 57.477 58.200 0.205 0.000 0.855 6 S CB 1.722 65.094 63.200 0.288 0.000 1.136 6 S HN 0.205 nan 8.310 nan 0.000 0.484 7 V N 2.661 122.560 119.914 -0.025 0.000 2.406 7 V HA 0.239 4.359 4.120 0.000 0.000 0.272 7 V C 1.021 176.862 176.094 -0.421 0.000 1.043 7 V CA -0.408 61.779 62.300 -0.188 0.000 0.915 7 V CB 0.903 32.644 31.823 -0.137 0.000 0.988 7 V HN 0.868 nan 8.190 nan 0.000 0.466 8 V N 4.559 124.030 119.914 -0.740 0.000 2.273 8 V HA 0.080 4.200 4.120 0.000 0.000 0.242 8 V C 0.314 175.688 176.094 -1.200 0.000 1.035 8 V CA 1.414 62.873 62.300 -1.402 0.000 1.013 8 V CB -0.250 30.593 31.823 -1.633 0.000 0.652 8 V HN 0.658 nan 8.190 nan 0.000 0.452 9 F N 0.123 119.648 119.950 -0.707 0.000 2.518 9 F HA 0.635 5.163 4.527 0.000 0.000 0.323 9 F C -0.146 175.234 175.800 -0.700 0.000 1.129 9 F CA -1.214 56.260 58.000 -0.877 0.000 0.920 9 F CB 1.555 39.556 39.000 -1.665 0.000 1.160 9 F HN -0.213 nan 8.300 nan 0.000 0.440 10 K N 2.598 122.850 120.400 -0.246 0.000 2.234 10 K HA 0.733 5.053 4.320 0.000 0.000 0.277 10 K C -0.361 176.317 176.600 0.129 0.000 1.038 10 K CA -0.323 55.918 56.287 -0.076 0.000 0.888 10 K CB 1.084 33.557 32.500 -0.046 0.000 1.091 10 K HN 0.708 nan 8.250 nan 0.000 0.467 11 A N 4.376 127.290 122.820 0.156 0.000 2.546 11 A HA 0.086 4.406 4.320 0.000 0.000 0.243 11 A C -0.163 177.496 177.584 0.126 0.000 1.063 11 A CA 0.600 52.762 52.037 0.208 0.000 0.757 11 A CB -0.408 18.619 19.000 0.046 0.000 0.991 11 A HN 1.004 nan 8.150 nan 0.000 0.503 12 E N 0.455 120.724 120.200 0.115 0.000 2.883 12 E HA -0.250 4.100 4.350 0.000 0.000 0.271 12 E C 0.737 177.341 176.600 0.007 0.000 1.049 12 E CA 0.868 57.296 56.400 0.046 0.000 0.817 12 E CB -1.909 27.818 29.700 0.044 0.000 1.407 12 E HN 1.118 nan 8.360 nan 0.000 0.434 13 G N -0.190 108.619 108.800 0.015 0.000 3.815 13 G HA2 0.088 4.048 3.960 0.000 0.000 0.265 13 G HA3 0.088 4.048 3.960 0.000 0.000 0.265 13 G C -0.002 174.845 174.900 -0.089 0.000 1.026 13 G CA -0.330 44.750 45.100 -0.033 0.000 0.868 13 G HN -0.010 nan 8.290 nan 0.000 0.476 14 E N 0.467 120.597 120.200 -0.118 0.000 2.277 14 E HA 0.498 4.848 4.350 0.000 0.000 0.266 14 E C -1.447 174.845 176.600 -0.513 0.000 0.901 14 E CA -0.636 55.614 56.400 -0.250 0.000 0.782 14 E CB 2.015 31.641 29.700 -0.124 0.000 1.228 14 E HN 0.321 nan 8.360 nan 0.000 0.424 15 H N 0.458 119.296 119.070 -0.386 0.000 2.547 15 H HA 0.440 4.996 4.556 -0.000 0.000 0.342 15 H C -0.971 174.094 175.328 -0.439 0.000 1.048 15 H CA -0.403 55.480 56.048 -0.277 0.000 1.204 15 H CB 0.888 30.582 29.762 -0.113 0.000 1.493 15 H HN 0.227 nan 8.280 nan 0.000 0.511 16 F N 0.761 120.860 119.950 0.249 0.000 2.556 16 F HA 0.469 4.996 4.527 -0.000 0.000 0.327 16 F C 0.545 176.452 175.800 0.179 0.000 1.059 16 F CA -0.821 57.305 58.000 0.210 0.000 0.953 16 F CB 1.966 41.099 39.000 0.221 0.000 1.227 16 F HN 0.403 nan 8.300 nan 0.000 0.478 17 T N -1.968 112.815 114.554 0.383 0.000 2.940 17 T HA 0.575 4.925 4.350 0.000 0.000 0.288 17 T C -0.661 174.230 174.700 0.319 0.000 1.033 17 T CA -0.922 61.336 62.100 0.262 0.000 1.033 17 T CB 1.779 70.758 68.868 0.185 0.000 1.079 17 T HN 0.503 nan 8.240 nan 0.000 0.496 18 D N 0.627 121.138 120.400 0.185 0.000 2.478 18 D HA 0.150 4.790 4.640 0.000 0.000 0.274 18 D C 1.211 177.439 176.300 -0.120 0.000 1.234 18 D CA -0.626 53.395 54.000 0.036 0.000 1.069 18 D CB 0.232 41.003 40.800 -0.049 0.000 1.113 18 D HN 0.609 nan 8.370 nan 0.000 0.571 19 Q N -1.226 118.301 119.800 -0.455 0.000 2.364 19 Q HA -0.063 4.277 4.340 0.000 0.000 0.209 19 Q C 1.348 177.286 176.000 -0.102 0.000 0.977 19 Q CA 1.027 56.655 55.803 -0.291 0.000 0.885 19 Q CB 0.054 28.562 28.738 -0.384 0.000 0.941 19 Q HN 0.384 nan 8.270 nan 0.000 0.464 20 K N -1.413 118.939 120.400 -0.081 0.000 2.361 20 K HA 0.137 4.457 4.320 0.000 0.000 0.194 20 K C 0.936 177.535 176.600 -0.002 0.000 1.032 20 K CA 0.718 56.985 56.287 -0.033 0.000 1.048 20 K CB 1.077 33.558 32.500 -0.032 0.000 0.842 20 K HN 0.292 nan 8.250 nan 0.000 0.526 21 G N 1.832 110.642 108.800 0.017 0.000 2.179 21 G HA2 -0.178 3.782 3.960 0.000 0.000 0.220 21 G HA3 -0.178 3.782 3.960 0.000 0.000 0.220 21 G C -0.241 174.682 174.900 0.038 0.000 0.990 21 G CA -0.516 44.608 45.100 0.039 0.000 0.646 21 G HN 0.201 nan 8.290 nan 0.000 0.517 22 N N 0.905 119.622 118.700 0.029 0.000 2.518 22 N HA 0.460 5.200 4.740 0.000 0.000 0.283 22 N C 0.291 175.832 175.510 0.053 0.000 1.119 22 N CA 0.358 53.424 53.050 0.027 0.000 0.983 22 N CB 1.406 39.900 38.487 0.012 0.000 1.139 22 N HN 0.206 nan 8.380 nan 0.000 0.465 23 T N 1.003 115.583 114.554 0.043 0.000 2.900 23 T HA 0.284 4.634 4.350 0.000 0.000 0.307 23 T C 0.430 175.175 174.700 0.075 0.000 1.065 23 T CA -0.344 61.799 62.100 0.071 0.000 1.105 23 T CB 0.045 68.930 68.868 0.027 0.000 0.979 23 T HN 0.255 nan 8.240 nan 0.000 0.544 24 I N 4.740 125.375 120.570 0.108 0.000 2.312 24 I HA 0.238 4.408 4.170 0.000 0.000 0.291 24 I C -0.091 176.049 176.117 0.037 0.000 1.031 24 I CA -0.743 60.578 61.300 0.036 0.000 1.293 24 I CB 1.409 39.379 38.000 -0.051 0.000 1.403 24 I HN 0.290 nan 8.210 nan 0.000 0.484 25 V N 7.054 126.976 119.914 0.012 0.000 2.372 25 V HA 0.308 4.428 4.120 0.000 0.000 0.261 25 V C 0.975 177.076 176.094 0.012 0.000 1.055 25 V CA -0.169 62.153 62.300 0.035 0.000 0.930 25 V CB 0.479 32.312 31.823 0.016 0.000 1.031 25 V HN 0.916 nan 8.190 nan 0.000 0.479 26 G N 3.224 112.054 108.800 0.050 0.000 2.532 26 G HA2 0.340 4.300 3.960 0.000 0.000 0.291 26 G HA3 0.340 4.300 3.960 0.000 0.000 0.291 26 G C 0.759 175.692 174.900 0.055 0.000 1.349 26 G CA -0.248 44.897 45.100 0.076 0.000 1.038 26 G HN 0.552 nan 8.290 nan 0.000 0.518 27 S N -0.787 114.947 115.700 0.057 0.000 2.575 27 S HA 0.229 4.699 4.470 0.000 0.000 0.215 27 S C 1.212 175.832 174.600 0.034 0.000 0.966 27 S CA 0.188 58.408 58.200 0.035 0.000 0.911 27 S CB 0.086 63.300 63.200 0.024 0.000 0.780 27 S HN 0.838 nan 8.310 nan 0.000 0.514 28 G N 0.975 109.797 108.800 0.036 0.000 2.580 28 G HA2 0.403 4.363 3.960 0.000 0.000 0.278 28 G HA3 0.403 4.363 3.960 0.000 0.000 0.278 28 G C -0.288 174.629 174.900 0.028 0.000 1.212 28 G CA -0.498 44.621 45.100 0.031 0.000 0.939 28 G HN 0.257 nan 8.290 nan 0.000 0.513 29 S N -0.736 114.982 115.700 0.029 0.000 2.593 29 S HA 0.345 4.815 4.470 0.000 0.000 0.300 29 S C 1.445 176.074 174.600 0.048 0.000 1.267 29 S CA 1.076 59.297 58.200 0.035 0.000 1.065 29 S CB 0.527 63.747 63.200 0.033 0.000 0.807 29 S HN 1.993 nan 8.310 nan 0.000 0.499 30 G N 2.245 111.086 108.800 0.068 0.000 2.179 30 G HA2 -0.050 3.910 3.960 0.000 0.000 0.257 30 G HA3 -0.050 3.910 3.960 0.000 0.000 0.257 30 G C 0.928 175.939 174.900 0.184 0.000 1.010 30 G CA 0.341 45.511 45.100 0.117 0.000 0.736 30 G HN 2.032 nan 8.290 nan 0.000 0.513 31 G N -1.550 107.318 108.800 0.114 0.000 2.179 31 G HA2 0.058 4.018 3.960 0.000 0.000 0.257 31 G HA3 0.058 4.018 3.960 0.000 0.000 0.257 31 G C 0.775 175.741 174.900 0.110 0.000 1.010 31 G CA 1.446 46.622 45.100 0.126 0.000 0.736 31 G HN 2.374 nan 8.290 nan 0.000 0.513 32 T N -1.977 112.557 114.554 -0.035 0.000 2.816 32 T HA 0.572 4.922 4.350 0.000 0.000 0.282 32 T C 0.665 175.350 174.700 -0.024 0.000 0.993 32 T CA 0.206 62.167 62.100 -0.231 0.000 0.994 32 T CB 1.312 70.023 68.868 -0.262 0.000 1.025 32 T HN 0.304 nan 8.240 nan 0.000 0.529 33 T N 1.870 116.448 114.554 0.041 0.000 2.853 33 T HA 0.119 4.469 4.350 0.000 0.000 0.298 33 T C 1.233 175.922 174.700 -0.018 0.000 0.978 33 T CA -0.323 61.843 62.100 0.111 0.000 1.152 33 T CB 0.900 69.861 68.868 0.155 0.000 0.914 33 T HN 0.750 nan 8.240 nan 0.000 0.539 34 K N 2.812 123.201 120.400 -0.018 0.000 2.025 34 K HA 0.039 4.359 4.320 0.000 0.000 0.207 34 K C -0.083 176.552 176.600 0.057 0.000 1.049 34 K CA 1.340 57.640 56.287 0.022 0.000 0.933 34 K CB 0.026 32.547 32.500 0.035 0.000 0.714 34 K HN 0.677 nan 8.250 nan 0.000 0.438 35 Y N -1.857 118.261 120.300 -0.303 0.000 2.581 35 Y HA 0.396 4.946 4.550 0.000 0.000 0.337 35 Y C -1.513 174.047 175.900 -0.566 0.000 1.108 35 Y CA -1.346 56.594 58.100 -0.267 0.000 1.033 35 Y CB 1.287 39.645 38.460 -0.169 0.000 1.318 35 Y HN -0.159 nan 8.280 nan 0.000 0.459 36 F N 4.053 123.906 119.950 -0.162 0.000 2.532 36 F HA 0.758 5.285 4.527 0.000 0.000 0.321 36 F C -0.138 175.577 175.800 -0.143 0.000 1.089 36 F CA -0.740 57.149 58.000 -0.184 0.000 0.926 36 F CB 1.730 40.593 39.000 -0.227 0.000 1.168 36 F HN 0.219 nan 8.300 nan 0.000 0.459 37 R N 2.059 122.579 120.500 0.033 0.000 2.781 37 R HA 0.520 4.860 4.340 0.000 0.000 0.269 37 R C -1.067 175.209 176.300 -0.039 0.000 1.025 37 R CA -0.936 55.156 56.100 -0.015 0.000 0.914 37 R CB 1.999 32.268 30.300 -0.053 0.000 1.236 37 R HN 0.644 nan 8.270 nan 0.000 0.465 38 I N -0.230 120.308 120.570 -0.054 0.000 7.179 38 I HA -0.159 4.011 4.170 0.000 0.000 0.126 38 I C -2.294 173.891 176.117 0.113 0.000 1.827 38 I CA -0.214 61.120 61.300 0.056 0.000 2.067 38 I CB -2.326 35.676 38.000 0.004 0.000 3.592 38 I HN 0.389 nan 8.210 nan 0.000 0.178 39 P HA 0.511 nan 4.420 nan 0.000 0.279 39 P C -0.322 177.087 177.300 0.182 0.000 1.239 39 P CA -0.053 63.132 63.100 0.142 0.000 0.789 39 P CB 2.086 33.848 31.700 0.104 0.000 0.933 40 A N 3.844 126.793 122.820 0.214 0.000 2.422 40 A HA 0.749 5.069 4.320 0.000 0.000 0.302 40 A C -0.853 176.902 177.584 0.285 0.000 1.041 40 A CA -0.789 51.404 52.037 0.261 0.000 0.708 40 A CB 1.455 20.626 19.000 0.284 0.000 1.257 40 A HN 0.630 nan 8.150 nan 0.000 0.414 41 M N 2.112 121.864 119.600 0.253 0.000 2.393 41 M HA 0.641 5.121 4.480 0.000 0.000 0.299 41 M C -1.979 174.473 176.300 0.253 0.000 1.103 41 M CA -0.208 55.226 55.300 0.223 0.000 0.910 41 M CB 1.766 34.491 32.600 0.208 0.000 1.659 41 M HN 0.680 nan 8.290 nan 0.000 0.445 42 c N 2.158 120.906 118.600 0.248 0.000 2.535 42 c HA 0.751 5.321 4.570 0.000 0.000 0.319 42 c C -0.409 173.807 174.090 0.209 0.000 1.171 42 c CA -0.385 56.092 56.329 0.246 0.000 1.394 42 c CB 2.249 44.944 42.510 0.307 0.000 1.990 42 c HN 0.883 nan 8.230 nan 0.000 0.466 43 T N 2.568 117.235 114.554 0.188 0.000 2.823 43 T HA 0.605 4.955 4.350 0.000 0.000 0.279 43 T C 0.305 175.074 174.700 0.115 0.000 0.998 43 T CA -0.217 61.983 62.100 0.167 0.000 0.994 43 T CB 1.492 70.479 68.868 0.199 0.000 0.960 43 T HN 0.845 nan 8.240 nan 0.000 0.448 44 T N -0.917 113.694 114.554 0.095 0.000 2.862 44 T HA 0.326 4.676 4.350 0.000 0.000 0.276 44 T C 1.704 176.428 174.700 0.039 0.000 0.974 44 T CA -0.229 61.912 62.100 0.068 0.000 0.966 44 T CB 0.886 69.790 68.868 0.061 0.000 1.072 44 T HN 0.469 nan 8.240 nan 0.000 0.538 45 S N -0.405 115.313 115.700 0.029 0.000 2.515 45 S HA -0.010 4.460 4.470 0.000 0.000 0.231 45 S C 1.370 175.974 174.600 0.007 0.000 0.987 45 S CA 0.193 58.401 58.200 0.013 0.000 0.936 45 S CB -0.563 62.645 63.200 0.013 0.000 0.766 45 S HN 0.763 nan 8.310 nan 0.000 0.528 46 K N 0.610 121.016 120.400 0.010 0.000 2.444 46 K HA 0.281 4.601 4.320 0.000 0.000 0.193 46 K C 1.343 177.943 176.600 0.001 0.000 1.024 46 K CA 0.375 56.663 56.287 0.001 0.000 1.077 46 K CB -0.101 32.398 32.500 -0.002 0.000 0.833 46 K HN 0.520 nan 8.250 nan 0.000 0.517 47 G N 1.482 110.291 108.800 0.016 0.000 2.176 47 G HA2 -0.252 3.708 3.960 0.000 0.000 0.253 47 G HA3 -0.252 3.708 3.960 0.000 0.000 0.253 47 G C 0.242 175.164 174.900 0.037 0.000 0.979 47 G CA 0.285 45.405 45.100 0.033 0.000 0.641 47 G HN 0.290 nan 8.290 nan 0.000 0.530 48 T N 1.280 115.843 114.554 0.015 0.000 2.916 48 T HA 0.486 4.836 4.350 0.000 0.000 0.303 48 T C 0.740 175.457 174.700 0.028 0.000 1.025 48 T CA 0.400 62.493 62.100 -0.012 0.000 1.142 48 T CB 1.174 70.039 68.868 -0.006 0.000 0.947 48 T HN 0.345 nan 8.240 nan 0.000 0.544 49 I N 3.123 123.678 120.570 -0.025 0.000 2.336 49 I HA 0.402 4.572 4.170 0.000 0.000 0.292 49 I C -0.377 175.784 176.117 0.073 0.000 0.991 49 I CA -0.813 60.516 61.300 0.048 0.000 1.227 49 I CB 1.440 39.413 38.000 -0.045 0.000 1.366 49 I HN 0.250 nan 8.210 nan 0.000 0.466 50 V N 7.248 127.208 119.914 0.077 0.000 2.487 50 V HA 0.435 4.555 4.120 0.000 0.000 0.298 50 V C -0.204 175.778 176.094 -0.187 0.000 1.028 50 V CA -0.660 61.610 62.300 -0.050 0.000 0.860 50 V CB 2.128 33.931 31.823 -0.034 0.000 0.991 50 V HN 0.401 nan 8.190 nan 0.000 0.427 51 V N 5.518 125.252 119.914 -0.300 0.000 2.448 51 V HA 0.589 4.709 4.120 0.000 0.000 0.295 51 V C -0.714 175.144 176.094 -0.392 0.000 1.025 51 V CA -0.517 61.616 62.300 -0.280 0.000 0.859 51 V CB 1.577 33.227 31.823 -0.289 0.000 0.988 51 V HN 0.661 nan 8.190 nan 0.000 0.431 52 F N 2.405 122.402 119.950 0.078 0.000 2.507 52 F HA 0.927 5.454 4.527 0.000 0.000 0.327 52 F C 0.433 176.238 175.800 0.008 0.000 1.068 52 F CA -0.516 57.489 58.000 0.009 0.000 0.965 52 F CB 2.081 41.028 39.000 -0.088 0.000 1.192 52 F HN 0.648 nan 8.300 nan 0.000 0.476 53 A N 0.757 123.619 122.820 0.071 0.000 2.608 53 A HA 0.542 4.862 4.320 0.000 0.000 0.292 53 A C -1.964 175.503 177.584 -0.195 0.000 1.066 53 A CA -0.966 51.039 52.037 -0.054 0.000 0.676 53 A CB 1.014 19.954 19.000 -0.099 0.000 1.277 53 A HN 0.553 nan 8.150 nan 0.000 0.413 54 D N 1.574 121.871 120.400 -0.171 0.000 2.383 54 D HA 0.467 5.107 4.640 0.000 0.000 0.252 54 D C 0.322 176.402 176.300 -0.367 0.000 1.166 54 D CA 0.900 54.740 54.000 -0.268 0.000 0.879 54 D CB 1.375 42.041 40.800 -0.223 0.000 1.164 54 D HN 0.774 nan 8.370 nan 0.000 0.462 55 A N 4.312 126.791 122.820 -0.568 0.000 2.621 55 A HA 0.243 4.563 4.320 0.000 0.000 0.329 55 A C 0.257 177.282 177.584 -0.932 0.000 1.458 55 A CA -0.662 50.854 52.037 -0.869 0.000 1.052 55 A CB 0.021 18.501 19.000 -0.867 0.000 1.142 55 A HN 0.390 nan 8.150 nan 0.000 0.523 56 R N 2.330 122.416 120.500 -0.689 0.000 2.608 56 R HA 0.192 4.532 4.340 0.000 0.000 0.277 56 R C -0.011 176.105 176.300 -0.308 0.000 1.341 56 R CA -0.172 55.671 56.100 -0.429 0.000 1.199 56 R CB -0.064 30.084 30.300 -0.253 0.000 1.156 56 R HN 0.871 nan 8.270 nan 0.000 0.558 57 H N 0.692 119.696 119.070 -0.111 0.000 2.390 57 H HA -0.135 4.421 4.556 0.000 0.000 0.298 57 H C 1.259 176.591 175.328 0.008 0.000 1.106 57 H CA 1.358 57.400 56.048 -0.011 0.000 1.297 57 H CB 0.351 30.215 29.762 0.169 0.000 1.375 57 H HN 0.432 nan 8.280 nan 0.000 0.509 58 N N -0.720 118.061 118.700 0.135 0.000 2.463 58 N HA 0.063 4.803 4.740 0.000 0.000 0.183 58 N C -0.186 175.321 175.510 -0.005 0.000 1.064 58 N CA 0.828 53.919 53.050 0.067 0.000 0.879 58 N CB 1.332 39.864 38.487 0.075 0.000 1.148 58 N HN 0.197 nan 8.380 nan 0.000 0.451 59 T N -1.692 112.830 114.554 -0.054 0.000 2.786 59 T HA 0.463 4.813 4.350 0.000 0.000 0.316 59 T C 0.406 174.962 174.700 -0.240 0.000 1.503 59 T CA -0.452 61.567 62.100 -0.135 0.000 1.019 59 T CB 1.741 70.531 68.868 -0.130 0.000 1.415 59 T HN -0.047 nan 8.240 nan 0.000 0.496 60 A N 0.767 123.314 122.820 -0.455 0.000 2.167 60 A HA 0.353 4.673 4.320 0.000 0.000 0.214 60 A C 1.431 178.776 177.584 -0.399 0.000 1.151 60 A CA 0.582 52.201 52.037 -0.696 0.000 0.735 60 A CB -0.447 17.713 19.000 -1.400 0.000 0.802 60 A HN 0.792 nan 8.150 nan 0.000 0.467 61 S N 0.132 115.659 115.700 -0.289 0.000 2.558 61 S HA 0.030 4.500 4.470 0.000 0.000 0.288 61 S C 0.637 175.122 174.600 -0.192 0.000 1.318 61 S CA -0.112 57.956 58.200 -0.219 0.000 1.056 61 S CB 0.260 63.363 63.200 -0.161 0.000 0.853 61 S HN 0.425 nan 8.310 nan 0.000 0.505 62 D N 2.547 122.835 120.400 -0.187 0.000 2.144 62 D HA -0.011 4.629 4.640 0.000 0.000 0.200 62 D C 0.478 176.676 176.300 -0.170 0.000 0.978 62 D CA 1.207 55.095 54.000 -0.187 0.000 0.833 62 D CB -0.075 40.609 40.800 -0.193 0.000 0.961 62 D HN 0.553 nan 8.370 nan 0.000 0.470 63 Q N 0.331 120.046 119.800 -0.141 0.000 2.566 63 Q HA 0.361 4.701 4.340 0.000 0.000 0.221 63 Q C -0.483 175.478 176.000 -0.065 0.000 1.195 63 Q CA -0.331 55.405 55.803 -0.112 0.000 0.967 63 Q CB 0.599 29.283 28.738 -0.090 0.000 1.337 63 Q HN 0.128 nan 8.270 nan 0.000 0.553 64 S N -0.226 115.445 115.700 -0.048 0.000 2.703 64 S HA 0.513 4.983 4.470 0.000 0.000 0.273 64 S C -1.262 173.380 174.600 0.069 0.000 1.178 64 S CA -1.003 57.203 58.200 0.011 0.000 0.838 64 S CB 0.321 63.504 63.200 -0.027 0.000 1.178 64 S HN 0.292 nan 8.310 nan 0.000 0.494 65 F N 1.653 121.583 119.950 -0.033 0.000 2.438 65 F HA 0.677 5.204 4.527 0.000 0.000 0.360 65 F C -0.575 175.212 175.800 -0.022 0.000 1.118 65 F CA -0.596 57.409 58.000 0.008 0.000 1.164 65 F CB -0.240 38.791 39.000 0.051 0.000 1.131 65 F HN 0.443 nan 8.300 nan 0.000 0.527 66 I N 5.617 125.931 120.570 -0.427 0.000 2.582 66 I HA 0.324 4.494 4.170 0.000 0.000 0.292 66 I C -1.003 174.807 176.117 -0.511 0.000 1.066 66 I CA -0.845 60.180 61.300 -0.458 0.000 1.053 66 I CB 2.034 39.847 38.000 -0.312 0.000 1.241 66 I HN 0.370 nan 8.210 nan 0.000 0.421 67 D N 2.962 123.037 120.400 -0.542 0.000 2.350 67 D HA 0.378 5.018 4.640 0.000 0.000 0.238 67 D C -0.722 175.280 176.300 -0.496 0.000 0.989 67 D CA -0.331 53.392 54.000 -0.461 0.000 0.921 67 D CB 2.517 43.100 40.800 -0.361 0.000 1.297 67 D HN 0.338 nan 8.370 nan 0.000 0.490 68 T N 0.848 115.115 114.554 -0.478 0.000 2.728 68 T HA 0.553 4.903 4.350 0.000 0.000 0.296 68 T C 0.148 174.577 174.700 -0.453 0.000 0.940 68 T CA -0.519 61.326 62.100 -0.425 0.000 1.013 68 T CB 0.855 69.480 68.868 -0.405 0.000 0.912 68 T HN 0.373 nan 8.240 nan 0.000 0.484 69 A N 2.981 125.522 122.820 -0.464 0.000 2.302 69 A HA 0.860 5.180 4.320 0.000 0.000 0.285 69 A C 0.138 177.648 177.584 -0.123 0.000 1.105 69 A CA -0.747 51.003 52.037 -0.479 0.000 0.816 69 A CB 0.518 19.034 19.000 -0.807 0.000 1.067 69 A HN 1.008 nan 8.150 nan 0.000 0.489 70 A N 0.148 122.990 122.820 0.036 0.000 2.414 70 A HA 0.810 5.130 4.320 0.000 0.000 0.306 70 A C -0.336 177.344 177.584 0.161 0.000 1.054 70 A CA 0.071 52.123 52.037 0.024 0.000 0.724 70 A CB 1.404 20.356 19.000 -0.080 0.000 1.267 70 A HN 2.308 nan 8.150 nan 0.000 0.418 71 A N 1.657 124.479 122.820 0.005 0.000 2.356 71 A HA 0.831 5.151 4.320 0.000 0.000 0.310 71 A C -0.315 177.318 177.584 0.081 0.000 1.075 71 A CA -0.596 51.408 52.037 -0.054 0.000 0.746 71 A CB 1.120 19.762 19.000 -0.598 0.000 1.221 71 A HN 0.959 nan 8.150 nan 0.000 0.443 72 R N 1.108 121.703 120.500 0.158 0.000 2.599 72 R HA 0.676 5.016 4.340 0.000 0.000 0.295 72 R C -1.031 175.235 176.300 -0.057 0.000 0.963 72 R CA -0.096 56.057 56.100 0.088 0.000 0.883 72 R CB 1.725 32.053 30.300 0.046 0.000 1.171 72 R HN 0.726 nan 8.270 nan 0.000 0.450 73 S N 1.277 116.800 115.700 -0.296 0.000 2.594 73 S HA 0.244 4.714 4.470 0.000 0.000 0.296 73 S C 0.072 174.421 174.600 -0.420 0.000 1.124 73 S CA -0.580 57.224 58.200 -0.660 0.000 1.011 73 S CB 1.475 63.746 63.200 -1.548 0.000 1.016 73 S HN 0.726 nan 8.310 nan 0.000 0.485 74 T N 0.117 114.476 114.554 -0.326 0.000 3.092 74 T HA 0.216 4.566 4.350 0.000 0.000 0.258 74 T C 0.084 174.650 174.700 -0.223 0.000 1.031 74 T CA -0.057 61.914 62.100 -0.214 0.000 0.925 74 T CB -0.277 68.507 68.868 -0.141 0.000 1.036 74 T HN 0.610 nan 8.240 nan 0.000 0.544 75 D N 0.479 120.687 120.400 -0.320 0.000 2.696 75 D HA 0.343 4.983 4.640 0.000 0.000 0.269 75 D C 1.263 177.387 176.300 -0.292 0.000 1.319 75 D CA -0.485 53.357 54.000 -0.264 0.000 0.826 75 D CB -0.339 40.316 40.800 -0.243 0.000 1.086 75 D HN 0.339 nan 8.370 nan 0.000 0.481 76 G N -0.283 108.329 108.800 -0.314 0.000 2.160 76 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 76 G C 1.126 175.705 174.900 -0.535 0.000 1.022 76 G CA 0.259 45.192 45.100 -0.278 0.000 0.741 76 G HN 1.438 nan 8.290 nan 0.000 0.508 77 G N -1.212 107.007 108.800 -0.967 0.000 2.143 77 G HA2 -0.281 3.679 3.960 0.000 0.000 0.249 77 G HA3 -0.281 3.679 3.960 0.000 0.000 0.249 77 G C 1.064 175.410 174.900 -0.923 0.000 0.981 77 G CA 1.366 45.594 45.100 -1.452 0.000 0.665 77 G HN 0.933 nan 8.290 nan 0.000 0.528 78 K N -0.176 119.823 120.400 -0.667 0.000 2.067 78 K HA 0.179 4.499 4.320 0.000 0.000 0.203 78 K C 1.476 177.803 176.600 -0.455 0.000 1.048 78 K CA 1.531 57.583 56.287 -0.391 0.000 0.954 78 K CB 0.036 32.386 32.500 -0.250 0.000 0.737 78 K HN 0.642 nan 8.250 nan 0.000 0.444 79 T N -2.306 111.856 114.554 -0.653 0.000 2.906 79 T HA 0.522 4.872 4.350 0.000 0.000 0.295 79 T C -1.477 172.727 174.700 -0.827 0.000 1.075 79 T CA -0.957 60.840 62.100 -0.505 0.000 1.005 79 T CB 1.246 69.961 68.868 -0.256 0.000 1.136 79 T HN 0.136 nan 8.240 nan 0.000 0.498 80 W N 0.871 122.033 121.300 -0.230 0.000 2.785 80 W HA 0.537 5.197 4.660 0.000 0.000 0.333 80 W C -0.205 176.212 176.519 -0.171 0.000 1.062 80 W CA -0.764 56.429 57.345 -0.253 0.000 1.233 80 W CB 1.761 31.007 29.460 -0.357 0.000 1.413 80 W HN 0.602 nan 8.180 nan 0.000 0.489 81 N N 3.401 122.150 118.700 0.081 0.000 2.421 81 N HA 0.446 5.186 4.740 0.000 0.000 0.285 81 N C -0.806 174.778 175.510 0.123 0.000 1.027 81 N CA -0.780 52.313 53.050 0.072 0.000 0.918 81 N CB 1.988 40.499 38.487 0.040 0.000 1.152 81 N HN 0.314 nan 8.380 nan 0.000 0.485 82 K N 1.536 122.032 120.400 0.161 0.000 2.328 82 K HA 0.538 4.858 4.320 0.000 0.000 0.246 82 K C -0.492 176.321 176.600 0.355 0.000 0.955 82 K CA -0.782 55.669 56.287 0.274 0.000 0.817 82 K CB 2.291 35.006 32.500 0.358 0.000 1.208 82 K HN 0.582 nan 8.250 nan 0.000 0.432 83 K N -0.005 120.621 120.400 0.377 0.000 2.672 83 K HA 0.385 4.705 4.320 0.000 0.000 0.295 83 K C -1.220 175.421 176.600 0.069 0.000 1.042 83 K CA -0.962 55.517 56.287 0.319 0.000 0.869 83 K CB 0.583 33.225 32.500 0.236 0.000 1.541 83 K HN 0.195 nan 8.250 nan 0.000 0.396 84 I N 1.608 122.135 120.570 -0.072 0.000 2.395 84 I HA 0.172 4.342 4.170 0.000 0.000 0.289 84 I C 1.055 176.969 176.117 -0.338 0.000 1.023 84 I CA -0.141 60.899 61.300 -0.434 0.000 1.350 84 I CB 0.844 38.365 38.000 -0.799 0.000 1.409 84 I HN 0.990 nan 8.210 nan 0.000 0.507 85 A N 7.443 130.054 122.820 -0.349 0.000 1.997 85 A HA 0.329 4.649 4.320 0.000 0.000 0.212 85 A C 0.815 178.132 177.584 -0.446 0.000 1.178 85 A CA 0.771 52.641 52.037 -0.279 0.000 0.698 85 A CB 0.222 18.972 19.000 -0.417 0.000 0.842 85 A HN 0.618 nan 8.150 nan 0.000 0.458 86 I N -0.718 119.477 120.570 -0.625 0.000 2.548 86 I HA 0.344 4.514 4.170 0.000 0.000 0.287 86 I C -1.599 174.177 176.117 -0.569 0.000 1.103 86 I CA -0.690 60.199 61.300 -0.684 0.000 1.049 86 I CB 1.856 39.322 38.000 -0.890 0.000 1.232 86 I HN 0.104 nan 8.210 nan 0.000 0.429 87 Y N 3.939 124.111 120.300 -0.213 0.000 2.334 87 Y HA 0.292 4.843 4.550 0.000 0.000 0.328 87 Y C 0.684 176.491 175.900 -0.156 0.000 1.130 87 Y CA -0.500 57.510 58.100 -0.151 0.000 1.163 87 Y CB 1.031 39.456 38.460 -0.057 0.000 1.207 87 Y HN 0.640 nan 8.280 nan 0.000 0.471 88 N N 0.127 118.802 118.700 -0.040 0.000 2.317 88 N HA -0.003 4.737 4.740 0.000 0.000 0.245 88 N C 0.058 175.579 175.510 0.020 0.000 1.294 88 N CA -0.203 52.800 53.050 -0.079 0.000 0.924 88 N CB 0.535 38.900 38.487 -0.204 0.000 1.186 88 N HN 0.490 nan 8.380 nan 0.000 0.495 89 D N -0.559 119.850 120.400 0.014 0.000 2.264 89 D HA -0.101 4.539 4.640 0.000 0.000 0.208 89 D C 0.097 176.442 176.300 0.074 0.000 0.966 89 D CA 0.604 54.626 54.000 0.037 0.000 0.864 89 D CB -0.289 40.519 40.800 0.014 0.000 0.933 89 D HN 0.587 nan 8.370 nan 0.000 0.499 90 R N -0.849 119.732 120.500 0.134 0.000 3.525 90 R HA -0.159 4.181 4.340 0.000 0.000 0.276 90 R C 0.836 177.213 176.300 0.129 0.000 1.116 90 R CA -0.214 56.011 56.100 0.208 0.000 0.745 90 R CB -1.825 28.584 30.300 0.182 0.000 1.185 90 R HN 0.119 nan 8.270 nan 0.000 0.454 91 V N -0.133 119.848 119.914 0.111 0.000 2.446 91 V HA -0.037 4.083 4.120 0.000 0.000 0.244 91 V C 1.042 177.181 176.094 0.074 0.000 1.039 91 V CA 1.500 63.844 62.300 0.072 0.000 1.045 91 V CB -0.070 31.789 31.823 0.059 0.000 0.681 91 V HN 0.395 nan 8.190 nan 0.000 0.459 92 N N -0.051 118.712 118.700 0.106 0.000 2.442 92 N HA 0.087 4.827 4.740 0.000 0.000 0.274 92 N C 0.855 176.429 175.510 0.107 0.000 1.002 92 N CA 0.513 53.615 53.050 0.086 0.000 0.910 92 N CB 1.999 40.539 38.487 0.088 0.000 1.244 92 N HN 0.216 nan 8.380 nan 0.000 0.492 93 S N 2.676 118.373 115.700 -0.004 0.000 2.547 93 S HA -0.053 4.417 4.470 0.000 0.000 0.235 93 S C 1.310 175.812 174.600 -0.164 0.000 0.980 93 S CA 0.655 58.746 58.200 -0.182 0.000 0.941 93 S CB 0.152 63.188 63.200 -0.272 0.000 0.763 93 S HN 0.690 nan 8.310 nan 0.000 0.532 94 K N 0.534 120.938 120.400 0.006 0.000 2.335 94 K HA 0.340 4.660 4.320 0.000 0.000 0.195 94 K C 1.181 177.857 176.600 0.127 0.000 1.058 94 K CA 0.295 56.604 56.287 0.037 0.000 0.988 94 K CB 0.173 32.678 32.500 0.009 0.000 0.880 94 K HN 0.406 nan 8.250 nan 0.000 0.513 95 L N 0.274 121.590 121.223 0.155 0.000 3.039 95 L HA 0.263 4.603 4.340 0.000 0.000 0.269 95 L C 0.069 177.030 176.870 0.151 0.000 1.169 95 L CA -0.315 54.603 54.840 0.130 0.000 0.986 95 L CB 1.321 43.426 42.059 0.076 0.000 1.377 95 L HN -0.116 nan 8.230 nan 0.000 0.575 96 S N 2.377 118.212 115.700 0.225 0.000 2.537 96 S HA 0.298 4.768 4.470 0.000 0.000 0.286 96 S C 0.009 174.609 174.600 -0.001 0.000 1.299 96 S CA 0.028 58.312 58.200 0.140 0.000 1.067 96 S CB 0.107 63.422 63.200 0.192 0.000 0.864 96 S HN 0.347 nan 8.310 nan 0.000 0.494 97 R N 0.243 120.737 120.500 -0.010 0.000 2.680 97 R HA 0.655 4.995 4.340 0.000 0.000 0.269 97 R C -1.716 174.546 176.300 -0.062 0.000 1.026 97 R CA -1.081 54.965 56.100 -0.091 0.000 0.889 97 R CB 0.842 31.119 30.300 -0.038 0.000 1.241 97 R HN 0.354 nan 8.270 nan 0.000 0.463 98 V N 0.115 119.936 119.914 -0.155 0.000 2.444 98 V HA 0.766 4.886 4.120 0.000 0.000 0.294 98 V C -0.022 175.970 176.094 -0.169 0.000 1.022 98 V CA -0.784 61.413 62.300 -0.172 0.000 0.850 98 V CB 1.180 32.855 31.823 -0.246 0.000 0.992 98 V HN 0.951 nan 8.190 nan 0.000 0.426 99 M N 1.393 120.929 119.600 -0.107 0.000 2.683 99 M HA 0.765 5.245 4.480 0.000 0.000 0.274 99 M C -1.211 175.025 176.300 -0.106 0.000 1.272 99 M CA -0.484 54.747 55.300 -0.114 0.000 0.833 99 M CB 2.178 34.728 32.600 -0.083 0.000 1.708 99 M HN 0.531 nan 8.290 nan 0.000 0.463 100 D N 0.826 121.165 120.400 -0.103 0.000 2.990 100 D HA -0.067 4.573 4.640 0.000 0.000 0.245 100 D C -2.545 173.712 176.300 -0.072 0.000 1.120 100 D CA 0.739 54.702 54.000 -0.063 0.000 0.838 100 D CB -1.042 39.719 40.800 -0.066 0.000 1.000 100 D HN 0.507 nan 8.370 nan 0.000 0.420 101 P HA 0.198 nan 4.420 nan 0.000 0.271 101 P C -0.322 176.962 177.300 -0.026 0.000 1.218 101 P CA 0.015 63.045 63.100 -0.116 0.000 0.780 101 P CB 0.991 32.613 31.700 -0.129 0.000 0.901 102 T N 1.784 116.307 114.554 -0.051 0.000 2.881 102 T HA 0.434 4.784 4.350 0.000 0.000 0.291 102 T C -0.076 174.762 174.700 0.231 0.000 0.990 102 T CA -0.346 61.825 62.100 0.117 0.000 0.976 102 T CB 0.300 69.256 68.868 0.146 0.000 0.970 102 T HN 0.633 nan 8.240 nan 0.000 0.438 103 c N 2.850 121.619 118.600 0.283 0.000 2.595 103 c HA 0.948 5.518 4.570 0.000 0.000 0.338 103 c C -0.604 173.647 174.090 0.268 0.000 1.219 103 c CA -0.998 55.510 56.329 0.298 0.000 1.811 103 c CB -0.076 42.628 42.510 0.323 0.000 2.313 103 c HN 0.900 nan 8.230 nan 0.000 0.499 104 I N 1.191 121.885 120.570 0.206 0.000 2.722 104 I HA 0.543 4.713 4.170 0.000 0.000 0.295 104 I C -0.890 175.317 176.117 0.151 0.000 1.161 104 I CA -0.644 60.702 61.300 0.076 0.000 1.032 104 I CB 2.099 40.007 38.000 -0.152 0.000 1.244 104 I HN 0.697 nan 8.210 nan 0.000 0.421 105 V N 5.759 125.753 119.914 0.132 0.000 2.409 105 V HA 0.933 5.053 4.120 0.000 0.000 0.291 105 V C -0.492 175.658 176.094 0.093 0.000 1.020 105 V CA 0.104 62.486 62.300 0.137 0.000 0.848 105 V CB 1.170 33.080 31.823 0.146 0.000 0.990 105 V HN 0.881 nan 8.190 nan 0.000 0.430 106 A N 5.405 128.277 122.820 0.086 0.000 2.594 106 A HA 0.768 5.088 4.320 0.000 0.000 0.291 106 A C -1.111 176.506 177.584 0.055 0.000 1.105 106 A CA -0.883 51.191 52.037 0.061 0.000 0.694 106 A CB 1.746 20.778 19.000 0.054 0.000 1.291 106 A HN 0.705 nan 8.150 nan 0.000 0.410 107 N N 1.175 119.899 118.700 0.040 0.000 2.501 107 N HA 0.435 5.175 4.740 0.000 0.000 0.245 107 N C -1.236 174.289 175.510 0.025 0.000 0.974 107 N CA 0.068 53.137 53.050 0.032 0.000 0.941 107 N CB 0.946 39.448 38.487 0.025 0.000 1.122 107 N HN 0.533 nan 8.380 nan 0.000 0.507 108 I N 2.197 122.783 120.570 0.027 0.000 2.306 108 I HA 0.122 4.292 4.170 0.000 0.000 0.288 108 I C 0.574 176.697 176.117 0.010 0.000 1.036 108 I CA -0.355 60.955 61.300 0.017 0.000 1.221 108 I CB 0.557 38.572 38.000 0.024 0.000 1.385 108 I HN 0.228 nan 8.210 nan 0.000 0.472 109 Q N 4.704 124.506 119.800 0.003 0.000 2.475 109 Q HA -0.245 4.095 4.340 0.000 0.000 0.280 109 Q C 1.104 177.107 176.000 0.006 0.000 1.234 109 Q CA 0.950 56.754 55.803 0.002 0.000 0.873 109 Q CB -1.350 27.388 28.738 0.000 0.000 1.256 109 Q HN 1.264 nan 8.270 nan 0.000 0.475 110 G N -0.518 108.286 108.800 0.008 0.000 2.225 110 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 110 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 110 G C 0.057 174.965 174.900 0.013 0.000 0.988 110 G CA 0.334 45.439 45.100 0.009 0.000 0.625 110 G HN 0.175 nan 8.290 nan 0.000 0.527 111 R N 1.197 121.707 120.500 0.016 0.000 2.255 111 R HA 0.415 4.755 4.340 0.000 0.000 0.326 111 R C 0.021 176.339 176.300 0.029 0.000 0.986 111 R CA -0.693 55.419 56.100 0.020 0.000 0.847 111 R CB 1.265 31.577 30.300 0.021 0.000 1.111 111 R HN 0.588 nan 8.270 nan 0.000 0.452 112 E N 1.919 122.137 120.200 0.030 0.000 2.299 112 E HA 0.074 4.424 4.350 0.000 0.000 0.272 112 E C -0.828 175.803 176.600 0.052 0.000 1.043 112 E CA 0.388 56.813 56.400 0.041 0.000 0.895 112 E CB 0.629 30.351 29.700 0.037 0.000 1.011 112 E HN 0.329 nan 8.360 nan 0.000 0.432 113 T N 5.090 119.688 114.554 0.074 0.000 2.893 113 T HA 0.446 4.796 4.350 0.000 0.000 0.293 113 T C -0.261 174.527 174.700 0.147 0.000 1.027 113 T CA -0.611 61.549 62.100 0.099 0.000 0.988 113 T CB 0.810 69.739 68.868 0.102 0.000 1.043 113 T HN 0.374 nan 8.240 nan 0.000 0.461 114 I N 3.241 123.928 120.570 0.196 0.000 2.339 114 I HA 0.421 4.591 4.170 0.000 0.000 0.290 114 I C -0.605 175.730 176.117 0.363 0.000 0.994 114 I CA -0.738 60.743 61.300 0.303 0.000 1.191 114 I CB 1.081 39.333 38.000 0.420 0.000 1.343 114 I HN 0.304 nan 8.210 nan 0.000 0.458 115 L N 7.029 128.450 121.223 0.331 0.000 2.325 115 L HA 0.711 5.051 4.340 0.000 0.000 0.278 115 L C -0.704 176.333 176.870 0.279 0.000 1.023 115 L CA -1.043 54.009 54.840 0.353 0.000 0.811 115 L CB 2.006 44.319 42.059 0.423 0.000 1.249 115 L HN 0.296 nan 8.230 nan 0.000 0.431 116 V N 1.535 121.510 119.914 0.102 0.000 2.623 116 V HA 0.538 4.658 4.120 0.000 0.000 0.304 116 V C -0.474 175.493 176.094 -0.211 0.000 1.054 116 V CA -0.576 61.569 62.300 -0.258 0.000 0.882 116 V CB 1.854 33.175 31.823 -0.837 0.000 1.002 116 V HN 0.829 nan 8.190 nan 0.000 0.424 117 M N 5.684 125.092 119.600 -0.319 0.000 2.311 117 M HA 0.836 5.316 4.480 0.000 0.000 0.325 117 M C -1.145 174.932 176.300 -0.373 0.000 1.061 117 M CA -0.629 54.408 55.300 -0.438 0.000 0.957 117 M CB 1.835 33.882 32.600 -0.921 0.000 1.646 117 M HN 0.824 nan 8.290 nan 0.000 0.434 118 V N 1.827 121.548 119.914 -0.322 0.000 3.007 118 V HA 0.993 5.113 4.120 0.000 0.000 0.311 118 V C -0.089 175.832 176.094 -0.287 0.000 1.120 118 V CA -0.701 61.431 62.300 -0.280 0.000 0.980 118 V CB 1.323 32.976 31.823 -0.283 0.000 1.033 118 V HN 0.895 nan 8.190 nan 0.000 0.429 119 G N 1.013 109.670 108.800 -0.238 0.000 2.448 119 G HA2 0.585 4.545 3.960 0.000 0.000 0.285 119 G HA3 0.585 4.545 3.960 0.000 0.000 0.285 119 G C -0.837 173.816 174.900 -0.412 0.000 1.176 119 G CA -0.638 44.231 45.100 -0.386 0.000 0.852 119 G HN 1.009 nan 8.290 nan 0.000 0.530 120 K N 0.339 120.305 120.400 -0.723 0.000 2.443 120 K HA 0.424 4.744 4.320 0.000 0.000 0.252 120 K C -1.399 174.852 176.600 -0.581 0.000 0.933 120 K CA -0.856 55.161 56.287 -0.449 0.000 0.792 120 K CB 1.696 33.965 32.500 -0.386 0.000 1.185 120 K HN 0.570 nan 8.250 nan 0.000 0.425 121 W N 2.362 123.606 121.300 -0.092 0.000 3.029 121 W HA 0.345 5.005 4.660 -0.000 0.000 0.339 121 W C 0.213 176.701 176.519 -0.051 0.000 1.198 121 W CA -0.669 56.643 57.345 -0.055 0.000 1.148 121 W CB 1.970 31.402 29.460 -0.047 0.000 1.451 121 W HN 0.664 nan 8.180 nan 0.000 0.564 122 N N -0.178 118.650 118.700 0.213 0.000 2.631 122 N HA -0.026 4.714 4.740 0.000 0.000 0.255 122 N C 0.613 176.190 175.510 0.111 0.000 1.037 122 N CA 0.387 53.512 53.050 0.126 0.000 0.919 122 N CB 0.222 38.755 38.487 0.076 0.000 1.708 122 N HN 0.347 nan 8.380 nan 0.000 0.530 123 N N 0.909 119.669 118.700 0.101 0.000 2.184 123 N HA 0.149 4.889 4.740 0.000 0.000 0.206 123 N C -0.531 175.017 175.510 0.063 0.000 1.151 123 N CA -0.035 53.061 53.050 0.077 0.000 0.878 123 N CB 0.616 39.146 38.487 0.071 0.000 1.014 123 N HN 0.245 nan 8.380 nan 0.000 0.512 124 N N 2.013 120.730 118.700 0.028 0.000 2.468 124 N HA -0.028 4.712 4.740 0.000 0.000 0.265 124 N C 0.180 175.695 175.510 0.009 0.000 1.199 124 N CA 0.067 53.080 53.050 -0.062 0.000 0.928 124 N CB 0.722 38.962 38.487 -0.413 0.000 1.059 124 N HN 0.218 nan 8.380 nan 0.000 0.467 125 D N 1.508 121.981 120.400 0.121 0.000 2.369 125 D HA 0.077 4.717 4.640 0.000 0.000 0.211 125 D C -0.085 176.260 176.300 0.075 0.000 1.077 125 D CA 0.360 54.403 54.000 0.072 0.000 0.842 125 D CB 0.467 41.304 40.800 0.061 0.000 0.947 125 D HN 0.204 nan 8.370 nan 0.000 0.509 126 K N -0.443 120.069 120.400 0.186 0.000 2.313 126 K HA 0.408 4.728 4.320 0.000 0.000 0.235 126 K C -0.336 176.357 176.600 0.154 0.000 1.035 126 K CA -0.715 55.660 56.287 0.147 0.000 0.868 126 K CB 1.674 34.240 32.500 0.109 0.000 1.232 126 K HN -0.176 nan 8.250 nan 0.000 0.459 127 T N 1.072 115.678 114.554 0.087 0.000 2.903 127 T HA -0.023 4.327 4.350 0.000 0.000 0.314 127 T C 1.123 175.966 174.700 0.238 0.000 1.078 127 T CA 0.059 62.215 62.100 0.092 0.000 1.114 127 T CB 0.180 69.102 68.868 0.089 0.000 0.987 127 T HN 0.633 nan 8.240 nan 0.000 0.548 128 W N 3.722 124.926 121.300 -0.161 0.000 2.331 128 W HA 0.028 4.688 4.660 0.000 0.000 0.291 128 W C 1.606 178.201 176.519 0.127 0.000 1.214 128 W CA 1.130 58.455 57.345 -0.033 0.000 1.228 128 W CB -1.771 27.623 29.460 -0.109 0.000 1.135 128 W HN 0.776 nan 8.180 nan 0.000 0.537 129 G N 0.707 109.385 108.800 -0.203 0.000 2.625 129 G HA2 0.031 3.991 3.960 0.000 0.000 0.214 129 G HA3 0.031 3.991 3.960 0.000 0.000 0.214 129 G C 1.682 176.485 174.900 -0.162 0.000 1.132 129 G CA 1.028 45.931 45.100 -0.329 0.000 0.782 129 G HN 0.463 nan 8.290 nan 0.000 0.538 130 A N -0.505 122.271 122.820 -0.074 0.000 2.218 130 A HA 0.411 4.731 4.320 0.000 0.000 0.209 130 A C 0.137 177.489 177.584 -0.387 0.000 1.168 130 A CA -0.132 51.756 52.037 -0.249 0.000 0.804 130 A CB -0.008 18.757 19.000 -0.392 0.000 0.834 130 A HN 0.281 nan 8.150 nan 0.000 0.482 131 Y N 0.127 120.393 120.300 -0.057 0.000 2.717 131 Y HA 0.435 4.985 4.550 0.000 0.000 0.329 131 Y C 1.028 176.888 175.900 -0.066 0.000 1.017 131 Y CA -0.437 57.650 58.100 -0.021 0.000 1.275 131 Y CB 0.724 39.222 38.460 0.062 0.000 1.109 131 Y HN 0.135 nan 8.280 nan 0.000 0.511 132 R N 0.346 120.833 120.500 -0.021 0.000 2.565 132 R HA 0.112 4.452 4.340 0.000 0.000 0.347 132 R C 0.006 176.279 176.300 -0.044 0.000 1.010 132 R CA 0.073 56.138 56.100 -0.059 0.000 1.126 132 R CB 0.529 30.765 30.300 -0.107 0.000 1.331 132 R HN 0.542 nan 8.270 nan 0.000 0.552 133 D N 0.702 121.097 120.400 -0.008 0.000 2.183 133 D HA -0.003 4.637 4.640 0.000 0.000 0.205 133 D C 0.422 176.724 176.300 0.004 0.000 0.962 133 D CA 1.219 55.216 54.000 -0.006 0.000 0.849 133 D CB 0.377 41.182 40.800 0.009 0.000 0.978 133 D HN -0.168 nan 8.370 nan 0.000 0.488 134 K N 0.529 120.946 120.400 0.029 0.000 2.110 134 K HA 0.672 4.992 4.320 0.000 0.000 0.263 134 K C -0.865 175.732 176.600 -0.006 0.000 0.975 134 K CA -0.601 55.703 56.287 0.029 0.000 0.895 134 K CB 2.010 34.552 32.500 0.070 0.000 1.060 134 K HN -0.109 nan 8.250 nan 0.000 0.448 135 A N 5.157 127.970 122.820 -0.012 0.000 2.709 135 A HA 0.425 4.745 4.320 0.000 0.000 0.332 135 A C -2.379 175.192 177.584 -0.021 0.000 1.241 135 A CA -1.211 50.798 52.037 -0.046 0.000 0.782 135 A CB 0.405 19.379 19.000 -0.043 0.000 1.109 135 A HN 0.359 nan 8.150 nan 0.000 0.472 136 P HA 0.370 nan 4.420 nan 0.000 0.292 136 P C -0.869 176.458 177.300 0.046 0.000 1.304 136 P CA -0.515 62.534 63.100 -0.086 0.000 0.848 136 P CB 0.861 32.431 31.700 -0.217 0.000 1.260 137 D N -0.393 120.035 120.400 0.046 0.000 2.455 137 D HA -0.015 4.625 4.640 0.000 0.000 0.241 137 D C 1.088 177.532 176.300 0.240 0.000 1.138 137 D CA 0.497 54.592 54.000 0.158 0.000 0.877 137 D CB 0.584 41.498 40.800 0.190 0.000 1.187 137 D HN 0.307 nan 8.370 nan 0.000 0.451 138 T N 0.459 115.126 114.554 0.188 0.000 3.035 138 T HA -0.146 4.204 4.350 0.000 0.000 0.268 138 T C 1.288 176.081 174.700 0.155 0.000 1.109 138 T CA 0.922 63.127 62.100 0.175 0.000 1.119 138 T CB 0.010 68.951 68.868 0.123 0.000 0.900 138 T HN 0.372 nan 8.240 nan 0.000 0.503 139 D N -0.264 120.233 120.400 0.161 0.000 2.333 139 D HA 0.126 4.766 4.640 0.000 0.000 0.208 139 D C 0.208 176.550 176.300 0.070 0.000 0.984 139 D CA -0.337 53.740 54.000 0.128 0.000 0.873 139 D CB 0.098 40.994 40.800 0.160 0.000 0.935 139 D HN 0.639 nan 8.370 nan 0.000 0.521 140 W N 0.831 122.041 121.300 -0.151 0.000 2.283 140 W HA 0.482 5.142 4.660 -0.000 0.000 0.341 140 W C -0.569 175.761 176.519 -0.315 0.000 1.206 140 W CA -0.292 56.770 57.345 -0.471 0.000 1.294 140 W CB 0.822 30.097 29.460 -0.308 0.000 1.154 140 W HN -0.269 nan 8.180 nan 0.000 0.613 141 D N 2.370 121.804 120.400 -1.609 0.000 2.648 141 D HA 0.309 4.949 4.640 0.000 0.000 0.244 141 D C -2.283 173.004 176.300 -1.689 0.000 1.244 141 D CA -0.617 52.383 54.000 -1.666 0.000 0.772 141 D CB 1.833 42.184 40.800 -0.749 0.000 1.379 141 D HN 0.356 nan 8.370 nan 0.000 0.428 142 L N 2.482 123.008 121.223 -1.161 0.000 2.406 142 L HA 0.562 4.902 4.340 0.000 0.000 0.270 142 L C -1.117 175.487 176.870 -0.444 0.000 0.982 142 L CA -0.662 53.795 54.840 -0.638 0.000 0.843 142 L CB 1.265 43.103 42.059 -0.368 0.000 1.225 142 L HN 0.260 nan 8.230 nan 0.000 0.412 143 V N 2.953 122.665 119.914 -0.337 0.000 2.630 143 V HA 0.654 4.774 4.120 0.000 0.000 0.305 143 V C -0.716 175.306 176.094 -0.120 0.000 1.046 143 V CA -0.820 61.370 62.300 -0.184 0.000 0.934 143 V CB 1.905 33.700 31.823 -0.045 0.000 1.003 143 V HN 0.716 nan 8.190 nan 0.000 0.451 144 L N 3.524 124.712 121.223 -0.058 0.000 2.385 144 L HA 0.666 5.006 4.340 0.000 0.000 0.273 144 L C -1.693 175.243 176.870 0.109 0.000 0.990 144 L CA -0.439 54.396 54.840 -0.007 0.000 0.821 144 L CB 2.070 44.086 42.059 -0.073 0.000 1.279 144 L HN 0.819 nan 8.230 nan 0.000 0.412 145 Y N 3.352 123.642 120.300 -0.018 0.000 2.562 145 Y HA 0.532 5.082 4.550 -0.000 0.000 0.343 145 Y C -0.278 175.750 175.900 0.212 0.000 1.025 145 Y CA -0.755 57.396 58.100 0.086 0.000 1.082 145 Y CB 2.115 40.609 38.460 0.056 0.000 1.264 145 Y HN 0.444 nan 8.280 nan 0.000 0.478 146 K N -0.345 120.297 120.400 0.404 0.000 2.482 146 K HA 0.839 5.160 4.320 0.000 0.000 0.257 146 K C -1.466 175.288 176.600 0.257 0.000 0.969 146 K CA -0.982 55.519 56.287 0.357 0.000 0.842 146 K CB 2.386 35.014 32.500 0.213 0.000 1.359 146 K HN 0.463 nan 8.250 nan 0.000 0.441 147 S N 0.164 115.927 115.700 0.104 0.000 2.594 147 S HA 0.315 4.785 4.470 0.000 0.000 0.296 147 S C -0.715 173.853 174.600 -0.054 0.000 1.124 147 S CA -0.487 57.586 58.200 -0.211 0.000 1.011 147 S CB 1.683 64.459 63.200 -0.707 0.000 1.016 147 S HN 0.662 nan 8.310 nan 0.000 0.485 148 T N 2.420 116.937 114.554 -0.061 0.000 3.132 148 T HA 0.181 4.531 4.350 0.000 0.000 0.274 148 T C -0.200 174.480 174.700 -0.034 0.000 1.011 148 T CA -0.080 62.009 62.100 -0.019 0.000 0.899 148 T CB -0.150 68.718 68.868 -0.000 0.000 1.089 148 T HN 0.761 nan 8.240 nan 0.000 0.543 149 D N 0.271 120.628 120.400 -0.072 0.000 2.788 149 D HA 0.207 4.847 4.640 0.000 0.000 0.289 149 D C -0.021 176.243 176.300 -0.060 0.000 1.340 149 D CA -0.398 53.567 54.000 -0.058 0.000 0.831 149 D CB -0.295 40.469 40.800 -0.060 0.000 1.103 149 D HN 0.025 nan 8.370 nan 0.000 0.476 150 D N -0.057 120.317 120.400 -0.044 0.000 2.800 150 D HA -0.125 4.515 4.640 0.000 0.000 0.232 150 D C 1.248 177.535 176.300 -0.022 0.000 1.137 150 D CA 1.742 55.732 54.000 -0.017 0.000 0.718 150 D CB -1.293 39.501 40.800 -0.009 0.000 1.084 150 D HN 0.713 nan 8.370 nan 0.000 0.432 151 G N -2.406 106.342 108.800 -0.087 0.000 2.157 151 G HA2 -0.348 3.612 3.960 0.000 0.000 0.248 151 G HA3 -0.348 3.612 3.960 0.000 0.000 0.248 151 G C 1.185 176.023 174.900 -0.104 0.000 0.979 151 G CA 0.473 45.532 45.100 -0.070 0.000 0.650 151 G HN 0.724 nan 8.290 nan 0.000 0.529 152 V N 0.743 120.573 119.914 -0.140 0.000 2.346 152 V HA 0.191 4.311 4.120 0.000 0.000 0.244 152 V C 1.778 177.829 176.094 -0.071 0.000 1.037 152 V CA 2.502 64.770 62.300 -0.054 0.000 1.029 152 V CB -0.149 31.653 31.823 -0.035 0.000 0.663 152 V HN 1.085 nan 8.190 nan 0.000 0.454 153 T N -2.015 112.410 114.554 -0.214 0.000 2.893 153 T HA 0.684 5.034 4.350 0.000 0.000 0.291 153 T C -1.168 173.290 174.700 -0.402 0.000 1.028 153 T CA -0.473 61.549 62.100 -0.130 0.000 0.995 153 T CB 2.088 70.947 68.868 -0.014 0.000 1.051 153 T HN -0.045 nan 8.240 nan 0.000 0.470 154 F N 1.181 121.236 119.950 0.175 0.000 2.546 154 F HA 0.740 5.267 4.527 -0.000 0.000 0.320 154 F C 0.571 176.526 175.800 0.258 0.000 1.076 154 F CA -0.531 57.608 58.000 0.231 0.000 0.928 154 F CB 2.624 41.785 39.000 0.269 0.000 1.189 154 F HN 0.957 nan 8.300 nan 0.000 0.465 155 S N 1.193 117.117 115.700 0.374 0.000 2.564 155 S HA 0.498 4.968 4.470 0.000 0.000 0.274 155 S C -1.149 173.345 174.600 -0.177 0.000 1.124 155 S CA -1.179 57.114 58.200 0.154 0.000 0.869 155 S CB 1.967 65.209 63.200 0.070 0.000 1.105 155 S HN 0.665 nan 8.310 nan 0.000 0.472 156 K N 1.290 121.339 120.400 -0.585 0.000 2.326 156 K HA 0.418 4.738 4.320 0.000 0.000 0.275 156 K C -1.025 175.354 176.600 -0.369 0.000 1.018 156 K CA -0.439 55.281 56.287 -0.945 0.000 0.962 156 K CB 0.465 32.489 32.500 -0.793 0.000 0.953 156 K HN 0.558 nan 8.250 nan 0.000 0.475 157 V N 4.578 124.328 119.914 -0.274 0.000 2.394 157 V HA 0.129 4.249 4.120 0.000 0.000 0.282 157 V C -0.279 175.770 176.094 -0.074 0.000 1.031 157 V CA -0.718 61.532 62.300 -0.082 0.000 0.881 157 V CB 1.440 33.289 31.823 0.044 0.000 0.982 157 V HN 0.759 nan 8.190 nan 0.000 0.451 158 E N 3.014 123.190 120.200 -0.041 0.000 2.129 158 E HA 0.353 4.703 4.350 0.000 0.000 0.283 158 E C -0.043 176.572 176.600 0.026 0.000 1.080 158 E CA 0.079 56.460 56.400 -0.032 0.000 0.867 158 E CB 1.488 31.172 29.700 -0.028 0.000 1.056 158 E HN 0.646 nan 8.360 nan 0.000 0.404 159 T N 1.794 116.371 114.554 0.039 0.000 2.927 159 T HA 0.191 4.541 4.350 0.000 0.000 0.286 159 T C 0.937 175.701 174.700 0.108 0.000 1.040 159 T CA -0.786 61.391 62.100 0.127 0.000 1.010 159 T CB 0.687 69.611 68.868 0.094 0.000 1.177 159 T HN 0.440 nan 8.240 nan 0.000 0.546 160 N N 1.053 119.854 118.700 0.168 0.000 2.276 160 N HA 0.104 4.844 4.740 0.000 0.000 0.212 160 N C 1.223 176.809 175.510 0.127 0.000 1.127 160 N CA 0.132 53.258 53.050 0.126 0.000 0.834 160 N CB -0.449 38.108 38.487 0.116 0.000 1.014 160 N HN 0.523 nan 8.380 nan 0.000 0.491 161 I N 0.402 121.030 120.570 0.097 0.000 2.179 161 I HA -0.289 3.881 4.170 0.000 0.000 0.242 161 I C 2.593 178.767 176.117 0.096 0.000 1.088 161 I CA 1.178 62.508 61.300 0.049 0.000 1.357 161 I CB -0.454 37.486 38.000 -0.100 0.000 1.051 161 I HN 0.305 nan 8.210 nan 0.000 0.409 162 H N 1.213 120.279 119.070 -0.007 0.000 2.387 162 H HA -0.195 4.361 4.556 -0.000 0.000 0.299 162 H C 1.651 177.037 175.328 0.098 0.000 1.099 162 H CA 1.987 58.063 56.048 0.047 0.000 1.315 162 H CB 0.014 29.738 29.762 -0.063 0.000 1.380 162 H HN 0.331 nan 8.280 nan 0.000 0.513 163 D N 0.765 121.280 120.400 0.192 0.000 2.097 163 D HA -0.137 4.503 4.640 0.000 0.000 0.195 163 D C 2.410 178.761 176.300 0.084 0.000 0.989 163 D CA 1.399 55.482 54.000 0.138 0.000 0.827 163 D CB -0.377 40.485 40.800 0.103 0.000 0.966 163 D HN 0.657 nan 8.370 nan 0.000 0.456 164 I N -1.384 119.232 120.570 0.078 0.000 2.361 164 I HA -0.177 3.994 4.170 0.000 0.000 0.251 164 I C 2.073 178.210 176.117 0.032 0.000 1.133 164 I CA 0.846 62.177 61.300 0.052 0.000 1.413 164 I CB -0.431 37.600 38.000 0.051 0.000 1.073 164 I HN -0.190 nan 8.210 nan 0.000 0.424 165 V N 1.919 121.854 119.914 0.034 0.000 2.323 165 V HA -0.215 3.905 4.120 0.000 0.000 0.244 165 V C 2.723 178.797 176.094 -0.033 0.000 1.041 165 V CA 2.627 64.923 62.300 -0.006 0.000 1.025 165 V CB -1.075 30.760 31.823 0.020 0.000 0.656 165 V HN 0.515 nan 8.190 nan 0.000 0.451 166 T N -0.175 114.362 114.554 -0.027 0.000 2.684 166 T HA -0.243 4.107 4.350 0.000 0.000 0.267 166 T C 1.916 176.626 174.700 0.016 0.000 1.036 166 T CA 1.625 63.724 62.100 -0.002 0.000 1.148 166 T CB -0.254 68.649 68.868 0.059 0.000 0.863 166 T HN 0.453 nan 8.240 nan 0.000 0.436 167 K N 1.177 121.594 120.400 0.027 0.000 2.063 167 K HA -0.113 4.207 4.320 0.000 0.000 0.208 167 K C 2.433 179.044 176.600 0.018 0.000 1.048 167 K CA 1.127 57.429 56.287 0.026 0.000 0.928 167 K CB -0.264 32.254 32.500 0.029 0.000 0.713 167 K HN 0.270 nan 8.250 nan 0.000 0.442 168 N N 0.691 119.400 118.700 0.014 0.000 2.104 168 N HA -0.188 4.552 4.740 0.000 0.000 0.190 168 N C 1.359 176.878 175.510 0.015 0.000 1.024 168 N CA 1.954 55.016 53.050 0.020 0.000 0.853 168 N CB -0.057 38.444 38.487 0.023 0.000 1.008 168 N HN 0.346 nan 8.380 nan 0.000 0.424 169 G N -0.883 107.915 108.800 -0.003 0.000 2.189 169 G HA2 -0.286 3.674 3.960 0.000 0.000 0.267 169 G HA3 -0.286 3.674 3.960 0.000 0.000 0.267 169 G C 0.672 175.554 174.900 -0.029 0.000 0.975 169 G CA 1.409 46.501 45.100 -0.012 0.000 0.644 169 G HN 0.716 nan 8.290 nan 0.000 0.537 170 T N -2.138 112.395 114.554 -0.035 0.000 3.231 170 T HA 0.660 5.010 4.350 0.000 0.000 0.292 170 T C 0.335 174.973 174.700 -0.102 0.000 1.001 170 T CA -0.030 62.029 62.100 -0.067 0.000 0.920 170 T CB 0.170 68.995 68.868 -0.071 0.000 1.140 170 T HN 0.458 nan 8.240 nan 0.000 0.525 171 I N 1.375 121.879 120.570 -0.111 0.000 2.406 171 I HA 0.396 4.566 4.170 0.000 0.000 0.290 171 I C 0.807 176.774 176.117 -0.250 0.000 0.999 171 I CA -0.729 60.467 61.300 -0.173 0.000 1.124 171 I CB 2.293 40.202 38.000 -0.151 0.000 1.289 171 I HN -0.001 nan 8.210 nan 0.000 0.441 172 S N 3.935 119.466 115.700 -0.281 0.000 2.439 172 S HA 0.365 4.835 4.470 0.000 0.000 0.224 172 S C 0.526 174.810 174.600 -0.526 0.000 1.029 172 S CA 0.344 58.374 58.200 -0.284 0.000 0.946 172 S CB 0.301 63.390 63.200 -0.185 0.000 0.797 172 S HN 0.779 nan 8.310 nan 0.000 0.504 173 A N 0.555 122.983 122.820 -0.653 0.000 2.608 173 A HA 0.774 5.094 4.320 0.000 0.000 0.292 173 A C -1.289 176.000 177.584 -0.491 0.000 1.066 173 A CA -0.600 50.785 52.037 -1.085 0.000 0.676 173 A CB 1.231 20.008 19.000 -0.372 0.000 1.277 173 A HN 0.224 nan 8.150 nan 0.000 0.413 174 M N 1.819 121.238 119.600 -0.302 0.000 2.484 174 M HA 0.793 5.273 4.480 0.000 0.000 0.289 174 M C -2.305 174.261 176.300 0.443 0.000 1.206 174 M CA -0.620 54.809 55.300 0.215 0.000 0.892 174 M CB 1.830 34.502 32.600 0.120 0.000 1.712 174 M HN 0.802 nan 8.290 nan 0.000 0.462 175 L N 1.728 123.145 121.223 0.323 0.000 2.415 175 L HA 0.819 5.159 4.340 0.000 0.000 0.256 175 L C 0.075 176.980 176.870 0.059 0.000 1.010 175 L CA -0.857 54.051 54.840 0.113 0.000 0.826 175 L CB 2.487 44.490 42.059 -0.093 0.000 1.405 175 L HN 0.881 nan 8.230 nan 0.000 0.410 176 G N -0.271 108.498 108.800 -0.052 0.000 2.606 176 G HA2 0.310 4.270 3.960 0.000 0.000 0.252 176 G HA3 0.310 4.270 3.960 0.000 0.000 0.252 176 G C 0.859 175.800 174.900 0.069 0.000 1.206 176 G CA 0.192 45.270 45.100 -0.037 0.000 0.861 176 G HN 0.882 nan 8.290 nan 0.000 0.561 177 G N -1.703 107.179 108.800 0.137 0.000 2.559 177 G HA2 0.259 4.219 3.960 0.000 0.000 0.216 177 G HA3 0.259 4.219 3.960 0.000 0.000 0.216 177 G C 0.385 175.363 174.900 0.131 0.000 1.126 177 G CA 0.903 46.094 45.100 0.150 0.000 0.778 177 G HN 1.537 nan 8.290 nan 0.000 0.543 178 V N -1.577 118.412 119.914 0.126 0.000 3.345 178 V HA 0.220 4.340 4.120 0.000 0.000 0.481 178 V C 0.978 177.159 176.094 0.145 0.000 0.682 178 V CA 0.402 62.779 62.300 0.128 0.000 2.024 178 V CB -1.291 30.617 31.823 0.143 0.000 2.475 178 V HN 1.959 nan 8.190 nan 0.000 0.501 179 G N 3.416 112.313 108.800 0.162 0.000 3.110 179 G HA2 0.305 4.265 3.960 0.000 0.000 0.238 179 G HA3 0.305 4.265 3.960 0.000 0.000 0.238 179 G C -0.042 174.980 174.900 0.202 0.000 1.647 179 G CA 0.380 45.585 45.100 0.175 0.000 1.146 179 G HN 2.563 nan 8.290 nan 0.000 0.545 180 S N -0.151 115.668 115.700 0.199 0.000 2.595 180 S HA 0.865 5.335 4.470 0.000 0.000 0.281 180 S C 0.177 174.892 174.600 0.192 0.000 1.117 180 S CA 0.549 58.874 58.200 0.208 0.000 0.873 180 S CB 1.802 65.113 63.200 0.185 0.000 1.108 180 S HN 2.151 nan 8.310 nan 0.000 0.477 181 G N 0.181 109.067 108.800 0.142 0.000 2.795 181 G HA2 0.758 4.718 3.960 0.000 0.000 0.267 181 G HA3 0.758 4.718 3.960 0.000 0.000 0.267 181 G C -1.077 173.824 174.900 0.003 0.000 1.362 181 G CA -0.845 44.281 45.100 0.043 0.000 1.048 181 G HN 1.058 nan 8.290 nan 0.000 0.547 182 L N -2.726 118.481 121.223 -0.027 0.000 2.409 182 L HA 0.693 5.033 4.340 0.000 0.000 0.255 182 L C -0.750 176.120 176.870 0.001 0.000 1.027 182 L CA -1.761 53.084 54.840 0.009 0.000 0.834 182 L CB 1.038 43.121 42.059 0.039 0.000 1.426 182 L HN 0.635 nan 8.230 nan 0.000 0.411 183 Q N 0.868 120.681 119.800 0.020 0.000 2.333 183 Q HA 0.698 5.038 4.340 0.000 0.000 0.265 183 Q C -1.068 174.946 176.000 0.023 0.000 0.989 183 Q CA -0.536 55.281 55.803 0.022 0.000 0.842 183 Q CB 1.517 30.270 28.738 0.026 0.000 1.262 183 Q HN 0.725 nan 8.270 nan 0.000 0.451 184 L N 2.575 123.808 121.223 0.016 0.000 2.476 184 L HA 0.136 4.476 4.340 0.000 0.000 0.255 184 L C 1.310 178.176 176.870 -0.007 0.000 1.218 184 L CA -0.708 54.132 54.840 -0.001 0.000 0.819 184 L CB 0.205 42.250 42.059 -0.023 0.000 1.119 184 L HN 0.749 nan 8.230 nan 0.000 0.485 185 N N 1.139 119.830 118.700 -0.016 0.000 2.223 185 N HA -0.175 4.566 4.740 0.000 0.000 0.185 185 N C 1.089 176.581 175.510 -0.029 0.000 1.016 185 N CA 1.363 54.404 53.050 -0.016 0.000 0.863 185 N CB -0.367 38.108 38.487 -0.019 0.000 0.983 185 N HN 0.678 nan 8.380 nan 0.000 0.429 186 D N -0.824 119.544 120.400 -0.052 0.000 2.363 186 D HA 0.034 4.674 4.640 0.000 0.000 0.226 186 D C 1.296 177.573 176.300 -0.040 0.000 1.020 186 D CA 0.911 54.875 54.000 -0.059 0.000 0.892 186 D CB -0.191 40.548 40.800 -0.101 0.000 0.900 186 D HN 0.293 nan 8.370 nan 0.000 0.531 187 G N -0.080 108.706 108.800 -0.023 0.000 2.259 187 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 187 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 187 G C 0.269 175.167 174.900 -0.003 0.000 1.001 187 G CA -0.054 45.039 45.100 -0.011 0.000 0.627 187 G HN 0.416 nan 8.290 nan 0.000 0.501 188 K N 0.514 120.915 120.400 0.002 0.000 2.382 188 K HA 0.396 4.716 4.320 0.000 0.000 0.275 188 K C -0.032 176.603 176.600 0.060 0.000 1.009 188 K CA -0.337 55.977 56.287 0.045 0.000 0.970 188 K CB 0.659 33.223 32.500 0.106 0.000 0.934 188 K HN 0.070 nan 8.250 nan 0.000 0.479 189 L N 2.996 124.250 121.223 0.053 0.000 2.305 189 L HA 0.277 4.617 4.340 0.000 0.000 0.281 189 L C -0.242 176.762 176.870 0.223 0.000 1.085 189 L CA -0.206 54.675 54.840 0.068 0.000 0.813 189 L CB 1.354 43.415 42.059 0.003 0.000 1.157 189 L HN 0.262 nan 8.230 nan 0.000 0.436 190 V N 4.384 124.405 119.914 0.179 0.000 2.525 190 V HA 0.433 4.553 4.120 0.000 0.000 0.299 190 V C -0.794 175.421 176.094 0.202 0.000 1.034 190 V CA -0.560 61.917 62.300 0.296 0.000 0.863 190 V CB 1.706 33.616 31.823 0.145 0.000 0.999 190 V HN 0.376 nan 8.190 nan 0.000 0.423 191 F N 6.867 127.056 119.950 0.398 0.000 2.427 191 F HA 0.606 5.133 4.527 0.000 0.000 0.346 191 F C -2.008 173.953 175.800 0.268 0.000 1.120 191 F CA -2.542 55.603 58.000 0.241 0.000 1.033 191 F CB 2.199 41.248 39.000 0.081 0.000 1.126 191 F HN 0.290 nan 8.300 nan 0.000 0.462 192 P HA 0.245 nan 4.420 nan 0.000 0.271 192 P C -0.959 176.521 177.300 0.299 0.000 1.218 192 P CA -0.041 63.273 63.100 0.357 0.000 0.780 192 P CB 1.363 33.223 31.700 0.267 0.000 0.901 193 V N 0.061 120.124 119.914 0.248 0.000 3.160 193 V HA 0.693 4.813 4.120 0.000 0.000 0.310 193 V C -0.928 175.264 176.094 0.163 0.000 1.181 193 V CA -1.081 61.326 62.300 0.178 0.000 1.047 193 V CB 1.880 33.790 31.823 0.145 0.000 1.068 193 V HN 0.598 nan 8.190 nan 0.000 0.441 194 Q N 3.086 123.001 119.800 0.192 0.000 2.394 194 Q HA 0.854 5.194 4.340 0.000 0.000 0.273 194 Q C -0.960 175.191 176.000 0.252 0.000 1.089 194 Q CA -0.934 55.002 55.803 0.221 0.000 0.812 194 Q CB 2.769 31.697 28.738 0.317 0.000 1.353 194 Q HN 0.981 nan 8.270 nan 0.000 0.438 195 M N -0.694 118.965 119.600 0.100 0.000 2.484 195 M HA 0.664 5.144 4.480 0.000 0.000 0.289 195 M C -1.606 174.546 176.300 -0.246 0.000 1.206 195 M CA -1.204 54.077 55.300 -0.031 0.000 0.892 195 M CB 2.210 34.793 32.600 -0.029 0.000 1.712 195 M HN 0.366 nan 8.290 nan 0.000 0.462 196 V N 3.260 122.917 119.914 -0.428 0.000 2.370 196 V HA 0.518 4.638 4.120 0.000 0.000 0.279 196 V C 0.199 176.101 176.094 -0.320 0.000 1.029 196 V CA -0.716 61.297 62.300 -0.478 0.000 0.870 196 V CB 0.993 32.422 31.823 -0.656 0.000 0.984 196 V HN 0.792 nan 8.190 nan 0.000 0.451 197 R N 2.256 122.593 120.500 -0.272 0.000 2.543 197 R HA 0.454 4.794 4.340 0.000 0.000 0.268 197 R C 0.567 176.750 176.300 -0.196 0.000 1.067 197 R CA -0.422 55.540 56.100 -0.230 0.000 1.142 197 R CB 0.811 30.960 30.300 -0.251 0.000 1.110 197 R HN 0.845 nan 8.270 nan 0.000 0.549 198 T N -1.187 113.270 114.554 -0.161 0.000 2.802 198 T HA 0.031 4.381 4.350 0.000 0.000 0.305 198 T C 1.233 175.860 174.700 -0.121 0.000 1.053 198 T CA -0.613 61.412 62.100 -0.126 0.000 1.058 198 T CB 0.668 69.477 68.868 -0.098 0.000 0.988 198 T HN 0.374 nan 8.240 nan 0.000 0.539 199 K N 1.325 121.665 120.400 -0.100 0.000 2.218 199 K HA -0.206 4.114 4.320 0.000 0.000 0.205 199 K C 1.897 178.443 176.600 -0.090 0.000 1.046 199 K CA 2.117 58.347 56.287 -0.095 0.000 0.933 199 K CB -0.830 31.624 32.500 -0.078 0.000 0.728 199 K HN 0.886 nan 8.250 nan 0.000 0.454 200 N N -0.360 118.289 118.700 -0.085 0.000 2.270 200 N HA -0.058 4.682 4.740 0.000 0.000 0.181 200 N C 0.028 175.482 175.510 -0.093 0.000 1.016 200 N CA 0.394 53.397 53.050 -0.078 0.000 0.870 200 N CB -0.177 38.271 38.487 -0.065 0.000 0.979 200 N HN -0.018 nan 8.380 nan 0.000 0.431 201 I N 2.303 122.802 120.570 -0.118 0.000 2.648 201 I HA -0.044 4.126 4.170 0.000 0.000 0.284 201 I C 1.601 177.634 176.117 -0.139 0.000 1.153 201 I CA 0.130 61.344 61.300 -0.144 0.000 1.426 201 I CB 0.709 38.594 38.000 -0.192 0.000 1.381 201 I HN 0.313 nan 8.210 nan 0.000 0.571 202 T N 1.129 115.603 114.554 -0.134 0.000 2.821 202 T HA -0.084 4.266 4.350 0.000 0.000 0.267 202 T C 0.932 175.545 174.700 -0.144 0.000 1.046 202 T CA 0.751 62.778 62.100 -0.122 0.000 1.139 202 T CB -0.704 68.101 68.868 -0.105 0.000 0.871 202 T HN 0.733 nan 8.240 nan 0.000 0.454 203 T N 0.676 115.123 114.554 -0.179 0.000 2.749 203 T HA 0.521 4.871 4.350 0.000 0.000 0.295 203 T C 1.237 175.809 174.700 -0.212 0.000 0.936 203 T CA -0.743 61.236 62.100 -0.203 0.000 1.060 203 T CB 1.499 70.222 68.868 -0.241 0.000 0.904 203 T HN -0.029 nan 8.240 nan 0.000 0.500 204 V N 2.835 122.633 119.914 -0.195 0.000 2.358 204 V HA 0.043 4.163 4.120 0.000 0.000 0.246 204 V C 0.770 176.720 176.094 -0.240 0.000 1.047 204 V CA 1.196 63.373 62.300 -0.205 0.000 1.035 204 V CB -0.535 31.179 31.823 -0.182 0.000 0.658 204 V HN 0.657 nan 8.190 nan 0.000 0.452 205 L N 0.241 121.326 121.223 -0.228 0.000 2.354 205 L HA 0.577 4.917 4.340 0.000 0.000 0.269 205 L C -0.335 176.407 176.870 -0.214 0.000 1.005 205 L CA -0.154 54.556 54.840 -0.218 0.000 0.819 205 L CB 1.781 43.740 42.059 -0.167 0.000 1.311 205 L HN 0.150 nan 8.230 nan 0.000 0.423 206 N N -0.449 118.151 118.700 -0.166 0.000 2.571 206 N HA 0.668 5.408 4.740 0.000 0.000 0.273 206 N C -1.167 174.298 175.510 -0.075 0.000 1.340 206 N CA -0.455 52.506 53.050 -0.148 0.000 0.789 206 N CB 2.633 41.056 38.487 -0.107 0.000 1.514 206 N HN 0.623 nan 8.380 nan 0.000 0.499 207 T N -2.621 111.867 114.554 -0.111 0.000 2.912 207 T HA 0.797 5.147 4.350 0.000 0.000 0.288 207 T C 0.026 174.664 174.700 -0.103 0.000 1.030 207 T CA -0.524 61.526 62.100 -0.084 0.000 1.020 207 T CB 2.159 70.947 68.868 -0.134 0.000 1.056 207 T HN 0.418 nan 8.240 nan 0.000 0.480 208 S N 0.288 115.996 115.700 0.013 0.000 3.127 208 S HA 0.832 5.302 4.470 0.000 0.000 0.314 208 S C -2.085 172.683 174.600 0.280 0.000 1.238 208 S CA -0.816 57.428 58.200 0.073 0.000 1.074 208 S CB 0.389 63.558 63.200 -0.052 0.000 1.417 208 S HN 1.154 nan 8.310 nan 0.000 0.597 209 F N 0.986 121.050 119.950 0.190 0.000 2.686 209 F HA 0.808 5.335 4.527 0.000 0.000 0.311 209 F C -1.092 174.849 175.800 0.236 0.000 1.128 209 F CA -1.286 56.849 58.000 0.226 0.000 0.946 209 F CB 0.835 39.986 39.000 0.253 0.000 1.336 209 F HN 0.592 nan 8.300 nan 0.000 0.457 210 I N 0.931 121.813 120.570 0.521 0.000 2.530 210 I HA 0.818 4.988 4.170 0.000 0.000 0.297 210 I C -1.648 174.981 176.117 0.853 0.000 1.011 210 I CA -1.204 60.387 61.300 0.484 0.000 1.107 210 I CB 2.138 40.333 38.000 0.325 0.000 1.285 210 I HN 0.824 nan 8.210 nan 0.000 0.436 211 Y N 2.246 122.948 120.300 0.670 0.000 2.581 211 Y HA 0.870 5.420 4.550 0.000 0.000 0.345 211 Y C -0.594 175.410 175.900 0.173 0.000 1.036 211 Y CA -1.195 57.221 58.100 0.527 0.000 1.042 211 Y CB 1.554 40.327 38.460 0.522 0.000 1.289 211 Y HN 0.774 nan 8.280 nan 0.000 0.471 212 S N -0.362 115.264 115.700 -0.123 0.000 2.565 212 S HA 0.454 4.924 4.470 0.000 0.000 0.269 212 S C 0.067 174.514 174.600 -0.255 0.000 1.153 212 S CA -0.027 57.849 58.200 -0.540 0.000 0.835 212 S CB 1.294 63.465 63.200 -1.714 0.000 1.122 212 S HN 1.221 nan 8.310 nan 0.000 0.462 213 T N -0.680 113.758 114.554 -0.194 0.000 3.023 213 T HA 0.165 4.515 4.350 0.000 0.000 0.249 213 T C 0.665 175.286 174.700 -0.130 0.000 1.050 213 T CA 1.039 63.080 62.100 -0.099 0.000 1.088 213 T CB -0.352 68.492 68.868 -0.040 0.000 0.946 213 T HN 0.638 nan 8.240 nan 0.000 0.480 214 D N 0.192 120.479 120.400 -0.188 0.000 2.433 214 D HA 0.318 4.958 4.640 0.000 0.000 0.211 214 D C 1.648 177.867 176.300 -0.135 0.000 1.114 214 D CA 0.397 54.319 54.000 -0.128 0.000 0.837 214 D CB -0.352 40.396 40.800 -0.087 0.000 0.984 214 D HN 0.554 nan 8.370 nan 0.000 0.505 215 G N 0.604 109.223 108.800 -0.301 0.000 2.205 215 G HA2 -0.333 3.627 3.960 0.000 0.000 0.261 215 G HA3 -0.333 3.627 3.960 0.000 0.000 0.261 215 G C 0.879 175.851 174.900 0.119 0.000 0.980 215 G CA 0.649 45.704 45.100 -0.075 0.000 0.632 215 G HN 0.445 nan 8.290 nan 0.000 0.533 216 I N -0.099 120.430 120.570 -0.069 0.000 3.136 216 I HA 0.159 4.329 4.170 0.000 0.000 0.262 216 I C 0.978 177.131 176.117 0.060 0.000 1.132 216 I CA 0.913 62.261 61.300 0.080 0.000 1.450 216 I CB 0.251 38.274 38.000 0.038 0.000 1.315 216 I HN 0.077 nan 8.210 nan 0.000 0.460 217 T N 1.796 116.279 114.554 -0.119 0.000 2.743 217 T HA 0.253 4.603 4.350 0.000 0.000 0.293 217 T C -1.173 173.363 174.700 -0.274 0.000 0.945 217 T CA -0.107 61.951 62.100 -0.070 0.000 1.030 217 T CB 0.404 69.236 68.868 -0.060 0.000 0.912 217 T HN 0.031 nan 8.240 nan 0.000 0.483 218 W N 1.380 122.665 121.300 -0.025 0.000 2.655 218 W HA 0.646 5.306 4.660 -0.000 0.000 0.358 218 W C 0.118 176.526 176.519 -0.185 0.000 1.100 218 W CA -0.585 56.714 57.345 -0.075 0.000 1.195 218 W CB 1.460 30.918 29.460 -0.003 0.000 1.403 218 W HN 0.451 nan 8.180 nan 0.000 0.589 219 S N 1.264 116.858 115.700 -0.177 0.000 2.569 219 S HA 0.661 5.131 4.470 0.000 0.000 0.280 219 S C -1.339 173.071 174.600 -0.318 0.000 1.111 219 S CA -0.828 57.158 58.200 -0.357 0.000 0.887 219 S CB 1.409 64.169 63.200 -0.733 0.000 1.095 219 S HN 0.331 nan 8.310 nan 0.000 0.476 220 L N 2.957 124.087 121.223 -0.155 0.000 2.329 220 L HA 0.551 4.891 4.340 0.000 0.000 0.279 220 L C -2.117 174.678 176.870 -0.126 0.000 1.014 220 L CA -2.120 52.637 54.840 -0.138 0.000 0.814 220 L CB 1.832 43.821 42.059 -0.118 0.000 1.257 220 L HN 0.432 nan 8.230 nan 0.000 0.424 221 P HA 0.115 nan 4.420 nan 0.000 0.273 221 P C 0.178 177.319 177.300 -0.264 0.000 1.250 221 P CA -0.433 62.524 63.100 -0.239 0.000 0.793 221 P CB 0.720 32.114 31.700 -0.510 0.000 1.011 222 S N -1.268 114.317 115.700 -0.192 0.000 2.446 222 S HA 0.107 4.577 4.470 0.000 0.000 0.225 222 S C 1.226 175.638 174.600 -0.313 0.000 1.016 222 S CA 0.353 58.435 58.200 -0.196 0.000 0.943 222 S CB -0.873 62.284 63.200 -0.070 0.000 0.786 222 S HN 0.657 nan 8.310 nan 0.000 0.508 223 G N -0.240 108.404 108.800 -0.259 0.000 2.540 223 G HA2 0.606 4.566 3.960 0.000 0.000 0.301 223 G HA3 0.606 4.566 3.960 0.000 0.000 0.301 223 G C -1.267 173.404 174.900 -0.382 0.000 1.272 223 G CA -0.821 44.182 45.100 -0.161 0.000 1.009 223 G HN 0.344 nan 8.290 nan 0.000 0.497 224 Y N -2.233 118.135 120.300 0.114 0.000 2.562 224 Y HA 0.496 5.046 4.550 0.000 0.000 0.345 224 Y C 0.145 175.963 175.900 -0.137 0.000 1.045 224 Y CA -0.905 57.194 58.100 -0.002 0.000 1.028 224 Y CB 1.868 40.282 38.460 -0.077 0.000 1.297 224 Y HN 0.673 nan 8.280 nan 0.000 0.463 225 C N 1.944 121.047 119.300 -0.329 0.000 2.399 225 C HA 0.540 5.000 4.460 0.000 0.000 0.348 225 C C -0.214 174.487 174.990 -0.482 0.000 1.183 225 C CA -0.540 58.042 59.018 -0.726 0.000 2.023 225 C CB 0.396 27.195 27.740 -1.569 0.000 2.361 225 C HN 0.789 nan 8.230 nan 0.000 0.521 226 E N 1.565 121.417 120.200 -0.580 0.000 2.467 226 E HA 0.126 4.476 4.350 0.000 0.000 0.264 226 E C 0.950 177.208 176.600 -0.570 0.000 1.020 226 E CA 0.770 56.798 56.400 -0.620 0.000 0.945 226 E CB 0.566 29.700 29.700 -0.943 0.000 0.942 226 E HN 0.936 nan 8.360 nan 0.000 0.449 227 G N 1.809 110.277 108.800 -0.554 0.000 2.408 227 G HA2 -0.020 3.940 3.960 0.000 0.000 0.213 227 G HA3 -0.020 3.940 3.960 0.000 0.000 0.213 227 G C 0.164 174.956 174.900 -0.179 0.000 1.177 227 G CA 0.518 45.432 45.100 -0.311 0.000 0.802 227 G HN 0.514 nan 8.290 nan 0.000 0.533 228 F N -0.625 119.299 119.950 -0.043 0.000 2.184 228 F HA -0.287 4.240 4.527 0.000 0.000 0.318 228 F C 2.053 177.866 175.800 0.021 0.000 0.994 228 F CA 0.958 58.958 58.000 0.001 0.000 0.913 228 F CB -1.409 37.608 39.000 0.028 0.000 4.133 228 F HN 0.190 nan 8.300 nan 0.000 0.138 229 G N -0.366 108.609 108.800 0.292 0.000 3.088 229 G HA2 0.357 4.317 3.960 0.000 0.000 0.212 229 G HA3 0.357 4.317 3.960 0.000 0.000 0.212 229 G C 0.910 175.921 174.900 0.184 0.000 1.173 229 G CA 1.492 46.711 45.100 0.198 0.000 0.779 229 G HN 1.750 nan 8.290 nan 0.000 0.540 230 S N -0.844 114.961 115.700 0.176 0.000 2.158 230 S HA -0.335 4.135 4.470 0.000 0.000 0.217 230 S C 0.482 175.181 174.600 0.165 0.000 1.174 230 S CA 1.925 60.219 58.200 0.156 0.000 1.743 230 S CB -1.435 61.859 63.200 0.157 0.000 2.357 230 S HN 0.560 nan 8.310 nan 0.000 0.601 231 E N 4.141 124.439 120.200 0.163 0.000 2.414 231 E HA 0.495 4.846 4.350 0.000 0.000 0.263 231 E C 0.538 177.206 176.600 0.113 0.000 1.000 231 E CA 0.557 57.035 56.400 0.131 0.000 0.914 231 E CB 0.234 29.983 29.700 0.082 0.000 0.948 231 E HN 0.736 nan 8.360 nan 0.000 0.444 232 N N 1.709 120.481 118.700 0.119 0.000 3.046 232 N HA 0.210 4.950 4.740 0.000 0.000 0.243 232 N C -1.446 174.146 175.510 0.136 0.000 1.452 232 N CA -0.769 52.354 53.050 0.121 0.000 0.882 232 N CB 1.217 39.774 38.487 0.117 0.000 1.425 232 N HN 0.394 nan 8.380 nan 0.000 0.517 233 N N -0.569 118.213 118.700 0.138 0.000 2.321 233 N HA 0.610 5.350 4.740 0.000 0.000 0.290 233 N C -1.129 174.463 175.510 0.136 0.000 1.212 233 N CA -0.662 52.476 53.050 0.146 0.000 0.767 233 N CB 2.583 41.156 38.487 0.143 0.000 1.494 233 N HN 0.380 nan 8.380 nan 0.000 0.479 234 I N 1.926 122.575 120.570 0.132 0.000 2.569 234 I HA 0.505 4.675 4.170 0.000 0.000 0.296 234 I C -0.490 175.665 176.117 0.063 0.000 1.028 234 I CA -0.838 60.527 61.300 0.109 0.000 1.082 234 I CB 1.853 39.923 38.000 0.117 0.000 1.264 234 I HN 0.431 nan 8.210 nan 0.000 0.429 235 I N 0.982 121.566 120.570 0.023 0.000 2.846 235 I HA 0.611 4.781 4.170 0.000 0.000 0.307 235 I C -0.689 175.427 176.117 -0.002 0.000 1.053 235 I CA -0.675 60.630 61.300 0.007 0.000 1.050 235 I CB 2.037 40.024 38.000 -0.022 0.000 1.239 235 I HN 0.546 nan 8.210 nan 0.000 0.439 236 E N 3.368 123.584 120.200 0.026 0.000 2.156 236 E HA 0.409 4.759 4.350 0.000 0.000 0.279 236 E C -2.058 174.617 176.600 0.126 0.000 0.965 236 E CA -0.647 55.774 56.400 0.034 0.000 0.789 236 E CB 1.511 31.223 29.700 0.020 0.000 1.098 236 E HN 0.584 nan 8.360 nan 0.000 0.397 237 F N 6.072 125.961 119.950 -0.102 0.000 2.745 237 F HA 0.329 4.856 4.527 -0.000 0.000 0.343 237 F C -0.806 174.961 175.800 -0.054 0.000 1.196 237 F CA -1.057 56.893 58.000 -0.083 0.000 1.021 237 F CB 0.597 39.506 39.000 -0.152 0.000 1.297 237 F HN 0.562 nan 8.300 nan 0.000 0.486 238 N N 4.639 123.156 118.700 -0.305 0.000 2.714 238 N HA -0.215 4.525 4.740 0.000 0.000 0.253 238 N C 0.514 175.911 175.510 -0.188 0.000 1.024 238 N CA 1.064 53.929 53.050 -0.309 0.000 0.726 238 N CB -1.083 37.101 38.487 -0.504 0.000 0.908 238 N HN 1.524 nan 8.380 nan 0.000 0.542 239 A N -1.900 120.845 122.820 -0.125 0.000 2.872 239 A HA -0.239 4.082 4.320 0.000 0.000 0.273 239 A C 0.403 177.931 177.584 -0.093 0.000 1.442 239 A CA 1.514 53.486 52.037 -0.108 0.000 0.801 239 A CB -1.505 17.432 19.000 -0.105 0.000 1.031 239 A HN 0.567 nan 8.150 nan 0.000 0.582 240 S N -1.538 114.112 115.700 -0.083 0.000 2.569 240 S HA 0.801 5.271 4.470 0.000 0.000 0.280 240 S C -0.365 174.194 174.600 -0.068 0.000 1.111 240 S CA -0.664 57.495 58.200 -0.069 0.000 0.887 240 S CB 1.633 64.808 63.200 -0.041 0.000 1.095 240 S HN 0.601 nan 8.310 nan 0.000 0.476 241 L N 2.156 123.316 121.223 -0.105 0.000 2.329 241 L HA 0.727 5.067 4.340 0.000 0.000 0.279 241 L C -1.123 175.720 176.870 -0.044 0.000 1.014 241 L CA -0.809 53.971 54.840 -0.101 0.000 0.814 241 L CB 1.756 43.687 42.059 -0.212 0.000 1.257 241 L HN 0.314 nan 8.230 nan 0.000 0.424 242 V N 2.390 122.292 119.914 -0.021 0.000 2.531 242 V HA 0.387 4.507 4.120 0.000 0.000 0.301 242 V C -0.522 175.626 176.094 0.090 0.000 1.034 242 V CA -0.813 61.458 62.300 -0.049 0.000 0.865 242 V CB 1.945 33.473 31.823 -0.492 0.000 0.995 242 V HN 0.900 nan 8.190 nan 0.000 0.424 243 N N 2.982 121.825 118.700 0.239 0.000 2.518 243 N HA 0.464 5.204 4.740 0.000 0.000 0.284 243 N C -0.849 174.720 175.510 0.098 0.000 1.230 243 N CA -1.003 52.151 53.050 0.174 0.000 0.941 243 N CB 1.317 39.907 38.487 0.172 0.000 1.219 243 N HN 0.662 nan 8.380 nan 0.000 0.560 244 N N -0.726 118.024 118.700 0.083 0.000 2.571 244 N HA 0.408 5.148 4.740 0.000 0.000 0.286 244 N C -1.811 173.743 175.510 0.073 0.000 1.138 244 N CA -0.488 52.584 53.050 0.038 0.000 0.859 244 N CB 0.826 39.322 38.487 0.014 0.000 1.414 244 N HN 0.547 nan 8.380 nan 0.000 0.529 245 I N 1.573 122.179 120.570 0.061 0.000 2.493 245 I HA 0.395 4.565 4.170 0.000 0.000 0.298 245 I C 0.645 176.795 176.117 0.055 0.000 0.998 245 I CA -1.032 60.322 61.300 0.090 0.000 1.137 245 I CB 1.657 39.752 38.000 0.158 0.000 1.310 245 I HN 0.414 nan 8.210 nan 0.000 0.445 246 R N 3.903 124.455 120.500 0.088 0.000 2.679 246 R HA 0.186 4.526 4.340 0.000 0.000 0.268 246 R C -0.843 175.513 176.300 0.093 0.000 1.044 246 R CA 0.220 56.367 56.100 0.077 0.000 1.105 246 R CB 0.476 30.827 30.300 0.086 0.000 0.989 246 R HN 0.781 nan 8.270 nan 0.000 0.447 247 N N 0.682 119.417 118.700 0.057 0.000 2.504 247 N HA 0.057 4.797 4.740 0.000 0.000 0.268 247 N C -1.918 173.618 175.510 0.044 0.000 1.184 247 N CA -0.407 52.682 53.050 0.064 0.000 0.875 247 N CB 2.339 40.788 38.487 -0.063 0.000 1.630 247 N HN 0.526 nan 8.380 nan 0.000 0.486 248 S N 1.717 117.453 115.700 0.060 0.000 2.510 248 S HA 0.536 5.006 4.470 0.000 0.000 0.279 248 S C 0.924 175.513 174.600 -0.018 0.000 1.284 248 S CA 1.294 59.504 58.200 0.017 0.000 1.059 248 S CB -0.936 62.273 63.200 0.015 0.000 0.901 248 S HN 1.074 nan 8.310 nan 0.000 0.491 249 G N 4.394 113.171 108.800 -0.039 0.000 2.662 249 G HA2 -0.189 3.771 3.960 0.000 0.000 0.236 249 G HA3 -0.189 3.771 3.960 0.000 0.000 0.236 249 G C -0.676 174.189 174.900 -0.058 0.000 1.212 249 G CA -0.194 44.876 45.100 -0.049 0.000 0.968 249 G HN 0.922 nan 8.290 nan 0.000 0.576 250 L N 1.727 122.905 121.223 -0.075 0.000 2.326 250 L HA 0.501 4.841 4.340 0.000 0.000 0.278 250 L C 1.440 178.227 176.870 -0.137 0.000 1.092 250 L CA -0.714 54.064 54.840 -0.104 0.000 0.810 250 L CB 0.910 42.904 42.059 -0.107 0.000 1.153 250 L HN 0.463 nan 8.230 nan 0.000 0.439 251 R N 2.325 122.739 120.500 -0.143 0.000 2.694 251 R HA 0.311 4.651 4.340 0.000 0.000 0.268 251 R C -0.404 175.759 176.300 -0.228 0.000 1.061 251 R CA -0.625 55.378 56.100 -0.162 0.000 1.133 251 R CB 0.520 30.724 30.300 -0.161 0.000 1.020 251 R HN 0.439 nan 8.270 nan 0.000 0.475 252 R N 0.212 120.554 120.500 -0.263 0.000 2.732 252 R HA 0.418 4.758 4.340 0.000 0.000 0.278 252 R C -0.638 175.578 176.300 -0.140 0.000 0.976 252 R CA -0.754 55.163 56.100 -0.306 0.000 0.963 252 R CB 2.004 31.927 30.300 -0.628 0.000 1.150 252 R HN 0.556 nan 8.270 nan 0.000 0.478 253 S N 1.565 117.146 115.700 -0.198 0.000 2.614 253 S HA 0.679 5.149 4.470 0.000 0.000 0.275 253 S C -1.590 172.865 174.600 -0.242 0.000 1.161 253 S CA -0.553 57.603 58.200 -0.073 0.000 0.969 253 S CB 0.358 63.535 63.200 -0.037 0.000 1.059 253 S HN 0.333 nan 8.310 nan 0.000 0.482 254 F N 2.366 122.433 119.950 0.196 0.000 2.579 254 F HA 0.615 5.142 4.527 0.000 0.000 0.324 254 F C 0.325 176.394 175.800 0.448 0.000 1.058 254 F CA -0.683 57.526 58.000 0.348 0.000 0.944 254 F CB 1.857 41.074 39.000 0.361 0.000 1.245 254 F HN 0.652 nan 8.300 nan 0.000 0.477 255 E N -0.421 120.131 120.200 0.586 0.000 2.288 255 E HA 0.696 5.046 4.350 0.000 0.000 0.268 255 E C -1.782 174.883 176.600 0.109 0.000 0.885 255 E CA -0.982 55.600 56.400 0.302 0.000 0.767 255 E CB 2.109 31.898 29.700 0.149 0.000 1.220 255 E HN 0.486 nan 8.360 nan 0.000 0.427 256 T N 2.026 116.408 114.554 -0.288 0.000 2.792 256 T HA 0.352 4.702 4.350 0.000 0.000 0.280 256 T C 0.186 174.753 174.700 -0.222 0.000 0.990 256 T CA -1.021 60.767 62.100 -0.519 0.000 0.960 256 T CB 1.458 69.814 68.868 -0.853 0.000 0.939 256 T HN 0.493 nan 8.240 nan 0.000 0.439 257 K N 1.031 121.355 120.400 -0.126 0.000 2.358 257 K HA 0.107 4.427 4.320 0.000 0.000 0.200 257 K C -0.047 176.525 176.600 -0.047 0.000 1.030 257 K CA 0.012 56.261 56.287 -0.063 0.000 1.097 257 K CB 0.376 32.861 32.500 -0.025 0.000 0.862 257 K HN 0.612 nan 8.250 nan 0.000 0.534 258 D N -0.498 119.867 120.400 -0.059 0.000 2.720 258 D HA 0.019 4.659 4.640 0.000 0.000 0.285 258 D C -0.145 176.205 176.300 0.084 0.000 1.359 258 D CA -0.957 53.043 54.000 -0.000 0.000 0.818 258 D CB -0.539 40.253 40.800 -0.013 0.000 1.108 258 D HN -0.018 nan 8.370 nan 0.000 0.474 259 F N 1.754 121.631 119.950 -0.123 0.000 2.891 259 F HA -0.053 4.474 4.527 0.000 0.000 0.272 259 F C 1.432 177.284 175.800 0.086 0.000 1.004 259 F CA 1.264 59.247 58.000 -0.028 0.000 0.938 259 F CB -1.085 37.871 39.000 -0.073 0.000 0.939 259 F HN 0.558 nan 8.300 nan 0.000 0.833 260 G N 0.513 109.249 108.800 -0.107 0.000 2.195 260 G HA2 -0.408 3.552 3.960 0.000 0.000 0.246 260 G HA3 -0.408 3.552 3.960 0.000 0.000 0.246 260 G C 1.080 175.889 174.900 -0.152 0.000 0.984 260 G CA 0.495 45.488 45.100 -0.178 0.000 0.633 260 G HN 0.568 nan 8.290 nan 0.000 0.525 261 K N 0.380 120.706 120.400 -0.123 0.000 2.076 261 K HA 0.243 4.563 4.320 0.000 0.000 0.204 261 K C 1.502 178.097 176.600 -0.009 0.000 1.051 261 K CA 1.691 57.950 56.287 -0.048 0.000 0.949 261 K CB 0.024 32.517 32.500 -0.013 0.000 0.726 261 K HN 0.729 nan 8.250 nan 0.000 0.443 262 T N -2.931 111.576 114.554 -0.079 0.000 2.903 262 T HA 0.600 4.950 4.350 0.000 0.000 0.299 262 T C -1.420 173.240 174.700 -0.067 0.000 1.093 262 T CA -0.973 61.150 62.100 0.037 0.000 1.002 262 T CB 1.256 70.162 68.868 0.063 0.000 1.127 262 T HN 0.100 nan 8.240 nan 0.000 0.488 263 W N 1.107 122.484 121.300 0.129 0.000 2.883 263 W HA 0.620 5.280 4.660 -0.000 0.000 0.335 263 W C -0.123 176.578 176.519 0.304 0.000 1.083 263 W CA -0.500 56.970 57.345 0.210 0.000 1.233 263 W CB 2.401 31.957 29.460 0.160 0.000 1.412 263 W HN 1.064 nan 8.180 nan 0.000 0.490 264 T N -1.413 113.494 114.554 0.588 0.000 2.916 264 T HA 0.562 4.912 4.350 0.000 0.000 0.292 264 T C -0.482 174.482 174.700 0.439 0.000 1.055 264 T CA -1.117 61.277 62.100 0.490 0.000 1.009 264 T CB 1.775 70.803 68.868 0.267 0.000 1.118 264 T HN 0.244 nan 8.240 nan 0.000 0.497 265 E N 0.637 120.903 120.200 0.110 0.000 2.442 265 E HA 0.286 4.636 4.350 0.000 0.000 0.262 265 E C -1.104 175.458 176.600 -0.063 0.000 1.004 265 E CA 0.051 56.219 56.400 -0.386 0.000 0.928 265 E CB 0.141 29.647 29.700 -0.324 0.000 0.937 265 E HN 0.537 nan 8.360 nan 0.000 0.446 266 F N 5.471 125.273 119.950 -0.246 0.000 2.293 266 F HA 0.344 4.871 4.527 -0.000 0.000 0.370 266 F C -1.999 173.705 175.800 -0.161 0.000 1.090 266 F CA -2.855 55.074 58.000 -0.119 0.000 1.133 266 F CB 1.046 40.005 39.000 -0.068 0.000 1.360 266 F HN 0.361 nan 8.300 nan 0.000 0.489 267 P HA -0.177 nan 4.420 nan 0.000 0.216 267 P C -1.442 175.576 177.300 -0.469 0.000 1.154 267 P CA 1.757 64.611 63.100 -0.410 0.000 0.865 267 P CB -0.813 30.705 31.700 -0.303 0.000 0.789 268 P HA -0.082 nan 4.420 nan 0.000 0.219 268 P C 1.531 178.668 177.300 -0.272 0.000 1.146 268 P CA 1.610 64.418 63.100 -0.487 0.000 0.808 268 P CB -0.283 31.065 31.700 -0.587 0.000 0.779 269 M N -2.457 116.998 119.600 -0.242 0.000 2.296 269 M HA 0.150 4.630 4.480 0.000 0.000 0.291 269 M C -0.226 175.947 176.300 -0.210 0.000 1.013 269 M CA -0.191 54.960 55.300 -0.248 0.000 1.089 269 M CB 0.513 32.983 32.600 -0.217 0.000 1.677 269 M HN -0.315 nan 8.290 nan 0.000 0.584 270 D N 1.997 122.286 120.400 -0.185 0.000 2.417 270 D HA 0.054 4.694 4.640 0.000 0.000 0.250 270 D C -0.046 176.139 176.300 -0.193 0.000 1.166 270 D CA 1.095 54.964 54.000 -0.218 0.000 0.881 270 D CB 0.450 41.085 40.800 -0.276 0.000 1.164 270 D HN 0.196 nan 8.370 nan 0.000 0.467 271 K N 1.670 121.955 120.400 -0.192 0.000 3.209 271 K HA -0.220 4.100 4.320 0.000 0.000 0.289 271 K C 0.560 177.083 176.600 -0.129 0.000 1.191 271 K CA 0.481 56.674 56.287 -0.155 0.000 0.851 271 K CB -0.580 31.840 32.500 -0.133 0.000 1.242 271 K HN 0.300 nan 8.250 nan 0.000 0.480 272 K N 0.175 120.496 120.400 -0.131 0.000 2.262 272 K HA 0.146 4.466 4.320 0.000 0.000 0.200 272 K C 0.607 177.129 176.600 -0.130 0.000 1.049 272 K CA 0.581 56.813 56.287 -0.091 0.000 0.979 272 K CB 0.704 33.196 32.500 -0.014 0.000 0.773 272 K HN 0.108 nan 8.250 nan 0.000 0.474 273 V N 1.606 121.409 119.914 -0.184 0.000 2.604 273 V HA 0.234 4.354 4.120 0.000 0.000 0.305 273 V C -1.148 174.842 176.094 -0.174 0.000 1.043 273 V CA -1.312 60.830 62.300 -0.265 0.000 0.888 273 V CB 2.121 33.678 31.823 -0.443 0.000 0.995 273 V HN 0.018 nan 8.190 nan 0.000 0.429 274 D N 2.964 123.282 120.400 -0.135 0.000 2.344 274 D HA 0.354 4.994 4.640 0.000 0.000 0.239 274 D C 0.275 176.547 176.300 -0.047 0.000 1.064 274 D CA -0.326 53.626 54.000 -0.080 0.000 0.829 274 D CB 1.325 42.087 40.800 -0.063 0.000 1.129 274 D HN 0.403 nan 8.370 nan 0.000 0.506 275 N N 3.266 121.949 118.700 -0.029 0.000 2.236 275 N HA 0.142 4.882 4.740 0.000 0.000 0.196 275 N C 0.056 175.564 175.510 -0.003 0.000 1.114 275 N CA -0.119 52.935 53.050 0.007 0.000 0.859 275 N CB 0.248 38.755 38.487 0.034 0.000 0.982 275 N HN 0.480 nan 8.380 nan 0.000 0.493 276 R N 0.027 120.508 120.500 -0.031 0.000 3.936 276 R HA -0.173 4.167 4.340 0.000 0.000 0.451 276 R C -0.367 175.874 176.300 -0.098 0.000 0.241 276 R CA 0.310 56.376 56.100 -0.056 0.000 1.423 276 R CB -1.063 29.209 30.300 -0.047 0.000 1.085 276 R HN 0.268 nan 8.270 nan 0.000 0.524 277 N N 1.277 119.869 118.700 -0.181 0.000 2.293 277 N HA -0.101 4.639 4.740 0.000 0.000 0.253 277 N C 0.320 175.574 175.510 -0.426 0.000 1.248 277 N CA 1.471 54.289 53.050 -0.385 0.000 0.845 277 N CB 0.018 38.163 38.487 -0.570 0.000 1.073 277 N HN 0.596 nan 8.380 nan 0.000 0.464 278 H N -0.611 118.387 119.070 -0.121 0.000 4.820 278 H HA -0.233 4.323 4.556 -0.000 0.000 0.092 278 H C 0.960 176.289 175.328 0.002 0.000 0.591 278 H CA 1.355 57.339 56.048 -0.106 0.000 1.165 278 H CB -1.378 28.189 29.762 -0.325 0.000 0.547 278 H HN 1.013 nan 8.280 nan 0.000 0.670 279 G N -0.469 108.387 108.800 0.093 0.000 2.795 279 G HA2 0.131 4.091 3.960 0.000 0.000 0.664 279 G HA3 0.131 4.091 3.960 0.000 0.000 0.664 279 G C -0.786 174.205 174.900 0.152 0.000 1.381 279 G CA -0.191 44.971 45.100 0.103 0.000 0.853 279 G HN 0.957 nan 8.290 nan 0.000 0.545 280 V N 0.618 120.595 119.914 0.107 0.000 3.204 280 V HA 0.656 4.776 4.120 0.000 0.000 0.298 280 V C 0.166 176.215 176.094 -0.074 0.000 1.328 280 V CA -0.120 62.224 62.300 0.074 0.000 1.035 280 V CB 1.841 33.720 31.823 0.094 0.000 1.095 280 V HN 1.329 nan 8.190 nan 0.000 0.442 281 Q N 1.762 121.317 119.800 -0.408 0.000 2.432 281 Q HA 0.505 4.845 4.340 0.000 0.000 0.264 281 Q C -0.249 175.610 176.000 -0.235 0.000 1.035 281 Q CA 0.673 56.196 55.803 -0.465 0.000 0.908 281 Q CB 1.337 29.331 28.738 -1.240 0.000 1.280 281 Q HN 1.116 nan 8.270 nan 0.000 0.455 282 G N 0.860 109.617 108.800 -0.073 0.000 2.690 282 G HA2 0.399 4.359 3.960 0.000 0.000 0.293 282 G HA3 0.399 4.359 3.960 0.000 0.000 0.293 282 G C -1.718 173.191 174.900 0.016 0.000 1.399 282 G CA -0.441 44.648 45.100 -0.017 0.000 0.890 282 G HN 0.502 nan 8.290 nan 0.000 0.485 283 S N -0.490 115.175 115.700 -0.058 0.000 2.451 283 S HA 0.786 5.256 4.470 0.000 0.000 0.301 283 S C -0.386 174.262 174.600 0.079 0.000 1.116 283 S CA -0.377 57.846 58.200 0.038 0.000 1.093 283 S CB 1.094 64.328 63.200 0.056 0.000 1.017 283 S HN 0.635 nan 8.310 nan 0.000 0.482 284 T N 5.837 120.499 114.554 0.179 0.000 2.879 284 T HA 0.615 4.966 4.350 0.000 0.000 0.290 284 T C -0.399 174.392 174.700 0.152 0.000 0.993 284 T CA -0.539 61.700 62.100 0.232 0.000 0.975 284 T CB 0.737 69.759 68.868 0.256 0.000 0.981 284 T HN 0.738 nan 8.240 nan 0.000 0.439 285 I N -0.409 120.243 120.570 0.136 0.000 3.264 285 I HA 0.876 5.046 4.170 0.000 0.000 0.315 285 I C -0.479 175.680 176.117 0.069 0.000 1.154 285 I CA -1.248 60.115 61.300 0.104 0.000 0.962 285 I CB 2.492 40.564 38.000 0.120 0.000 1.265 285 I HN 0.594 nan 8.210 nan 0.000 0.463 286 T N 0.309 114.890 114.554 0.045 0.000 2.918 286 T HA 0.779 5.129 4.350 0.000 0.000 0.286 286 T C -0.570 174.087 174.700 -0.071 0.000 1.026 286 T CA -0.615 61.488 62.100 0.004 0.000 1.031 286 T CB 1.982 70.863 68.868 0.021 0.000 1.046 286 T HN 0.540 nan 8.240 nan 0.000 0.479 287 I N 2.475 122.960 120.570 -0.141 0.000 2.466 287 I HA 0.402 4.572 4.170 0.000 0.000 0.289 287 I C -2.601 173.409 176.117 -0.177 0.000 1.026 287 I CA -2.806 58.270 61.300 -0.374 0.000 1.078 287 I CB 2.829 40.541 38.000 -0.480 0.000 1.249 287 I HN 0.431 nan 8.210 nan 0.000 0.429 288 P HA 0.195 nan 4.420 nan 0.000 0.279 288 P C -1.022 176.279 177.300 0.001 0.000 1.239 288 P CA -0.507 62.592 63.100 -0.002 0.000 0.789 288 P CB 1.055 32.784 31.700 0.048 0.000 0.933 289 S N 1.402 117.129 115.700 0.044 0.000 2.746 289 S HA 0.627 5.097 4.470 0.000 0.000 0.273 289 S C 0.538 175.165 174.600 0.044 0.000 1.172 289 S CA 0.049 58.274 58.200 0.042 0.000 1.116 289 S CB 0.234 63.461 63.200 0.045 0.000 1.057 289 S HN 0.854 nan 8.310 nan 0.000 0.483 290 G N 4.594 113.417 108.800 0.040 0.000 2.591 290 G HA2 -0.429 3.531 3.960 0.000 0.000 0.298 290 G HA3 -0.429 3.531 3.960 0.000 0.000 0.298 290 G C 0.757 175.680 174.900 0.038 0.000 1.195 290 G CA 0.522 45.641 45.100 0.032 0.000 0.989 290 G HN 1.214 nan 8.290 nan 0.000 0.551 291 N N 1.650 120.367 118.700 0.027 0.000 2.398 291 N HA 0.068 4.808 4.740 0.000 0.000 0.188 291 N C 0.729 176.278 175.510 0.065 0.000 1.122 291 N CA 1.227 54.298 53.050 0.034 0.000 0.866 291 N CB -0.008 38.488 38.487 0.015 0.000 0.970 291 N HN 0.743 nan 8.380 nan 0.000 0.462 292 K N -0.610 119.841 120.400 0.084 0.000 2.307 292 K HA 0.493 4.813 4.320 0.000 0.000 0.239 292 K C -1.139 175.604 176.600 0.237 0.000 1.083 292 K CA -0.873 55.528 56.287 0.191 0.000 0.913 292 K CB 1.103 33.665 32.500 0.103 0.000 1.322 292 K HN -0.133 nan 8.250 nan 0.000 0.514 293 L N 0.686 122.140 121.223 0.385 0.000 2.371 293 L HA 0.566 4.906 4.340 0.000 0.000 0.262 293 L C -1.258 175.749 176.870 0.228 0.000 1.006 293 L CA -0.808 54.183 54.840 0.252 0.000 0.818 293 L CB 2.142 44.361 42.059 0.267 0.000 1.354 293 L HN 0.335 nan 8.230 nan 0.000 0.415 294 V N 1.062 121.040 119.914 0.106 0.000 2.789 294 V HA 0.861 4.981 4.120 0.000 0.000 0.311 294 V C -0.388 175.730 176.094 0.041 0.000 1.073 294 V CA -0.942 61.416 62.300 0.097 0.000 0.921 294 V CB 1.896 33.790 31.823 0.118 0.000 1.009 294 V HN 0.869 nan 8.190 nan 0.000 0.426 295 A N 2.829 125.692 122.820 0.071 0.000 2.292 295 A HA 0.928 5.248 4.320 0.000 0.000 0.319 295 A C 0.012 177.701 177.584 0.175 0.000 1.206 295 A CA -0.173 51.924 52.037 0.100 0.000 0.835 295 A CB 1.121 20.182 19.000 0.102 0.000 1.164 295 A HN 1.407 nan 8.150 nan 0.000 0.505 296 A N 2.189 125.099 122.820 0.149 0.000 2.324 296 A HA 0.733 5.053 4.320 0.000 0.000 0.330 296 A C -0.492 177.246 177.584 0.258 0.000 1.165 296 A CA -0.438 51.688 52.037 0.148 0.000 0.813 296 A CB 0.675 19.719 19.000 0.072 0.000 1.197 296 A HN 1.053 nan 8.150 nan 0.000 0.484 297 H N 1.466 120.638 119.070 0.170 0.000 2.894 297 H HA 0.623 5.179 4.556 -0.000 0.000 0.367 297 H C -1.326 174.162 175.328 0.266 0.000 1.144 297 H CA 0.022 56.205 56.048 0.225 0.000 1.180 297 H CB 2.146 32.099 29.762 0.318 0.000 1.758 297 H HN 0.755 nan 8.280 nan 0.000 0.541 298 S N 3.183 118.600 115.700 -0.473 0.000 2.500 298 S HA 0.727 5.197 4.470 0.000 0.000 0.301 298 S C -0.722 173.670 174.600 -0.347 0.000 1.092 298 S CA -0.410 57.698 58.200 -0.153 0.000 1.030 298 S CB 1.972 65.281 63.200 0.182 0.000 1.031 298 S HN 0.856 nan 8.310 nan 0.000 0.483 299 S N 0.916 116.607 115.700 -0.015 0.000 2.615 299 S HA 0.778 5.248 4.470 0.000 0.000 0.268 299 S C -0.831 173.839 174.600 0.117 0.000 1.146 299 S CA -0.799 57.446 58.200 0.074 0.000 0.818 299 S CB 0.594 63.901 63.200 0.178 0.000 1.111 299 S HN 1.782 nan 8.310 nan 0.000 0.465 300 A N 0.630 123.507 122.820 0.096 0.000 2.331 300 A HA 0.551 4.871 4.320 0.000 0.000 0.283 300 A C 0.970 178.604 177.584 0.082 0.000 1.142 300 A CA -0.620 51.458 52.037 0.068 0.000 0.812 300 A CB 0.258 19.313 19.000 0.092 0.000 1.074 300 A HN 0.838 nan 8.150 nan 0.000 0.497 301 Q N 0.988 120.823 119.800 0.058 0.000 2.172 301 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 301 Q C 0.039 176.058 176.000 0.033 0.000 0.964 301 Q CA 0.816 56.653 55.803 0.057 0.000 0.855 301 Q CB -0.047 28.710 28.738 0.032 0.000 0.918 301 Q HN 0.893 nan 8.270 nan 0.000 0.444 302 N N 0.848 119.567 118.700 0.032 0.000 2.696 302 N HA -0.185 4.555 4.740 0.000 0.000 0.256 302 N C -0.188 175.331 175.510 0.015 0.000 1.031 302 N CA 0.593 53.664 53.050 0.036 0.000 0.730 302 N CB -0.613 37.902 38.487 0.048 0.000 0.894 302 N HN 0.264 nan 8.380 nan 0.000 0.544 303 K N -0.112 120.292 120.400 0.006 0.000 2.281 303 K HA -0.076 4.244 4.320 0.000 0.000 0.203 303 K C 0.916 177.516 176.600 0.000 0.000 1.046 303 K CA 1.495 57.781 56.287 -0.003 0.000 0.938 303 K CB -0.107 32.385 32.500 -0.013 0.000 0.737 303 K HN 0.573 nan 8.250 nan 0.000 0.458 304 N N 0.891 119.598 118.700 0.012 0.000 2.336 304 N HA -0.054 4.686 4.740 0.000 0.000 0.189 304 N C -0.288 175.228 175.510 0.010 0.000 1.113 304 N CA -0.230 52.829 53.050 0.016 0.000 0.858 304 N CB 0.119 38.626 38.487 0.032 0.000 0.970 304 N HN 0.092 nan 8.380 nan 0.000 0.471 305 N N 1.476 120.175 118.700 -0.001 0.000 2.725 305 N HA -0.185 4.555 4.740 0.000 0.000 0.251 305 N C -1.581 173.902 175.510 -0.044 0.000 1.031 305 N CA 1.246 54.276 53.050 -0.033 0.000 0.720 305 N CB -0.868 37.593 38.487 -0.044 0.000 0.930 305 N HN 0.536 nan 8.380 nan 0.000 0.543 306 D N -2.660 117.747 120.400 0.012 0.000 3.057 306 D HA 0.153 4.793 4.640 0.000 0.000 0.328 306 D C 0.308 176.687 176.300 0.132 0.000 1.317 306 D CA -0.523 53.519 54.000 0.070 0.000 0.973 306 D CB -0.560 40.301 40.800 0.102 0.000 1.424 306 D HN -0.103 nan 8.370 nan 0.000 0.569 307 Y N 0.033 120.461 120.300 0.213 0.000 2.632 307 Y HA 0.043 4.593 4.550 -0.000 0.000 0.301 307 Y C 2.286 178.252 175.900 0.110 0.000 1.172 307 Y CA 1.399 59.568 58.100 0.115 0.000 1.328 307 Y CB -0.629 37.824 38.460 -0.011 0.000 1.016 307 Y HN 0.560 nan 8.280 nan 0.000 0.529 308 T N -3.125 111.571 114.554 0.235 0.000 3.055 308 T HA -0.063 4.287 4.350 0.000 0.000 0.265 308 T C 0.997 175.801 174.700 0.174 0.000 1.111 308 T CA 0.009 62.217 62.100 0.180 0.000 1.118 308 T CB -0.336 68.608 68.868 0.126 0.000 0.909 308 T HN 0.228 nan 8.240 nan 0.000 0.501 309 R N 2.133 122.735 120.500 0.171 0.000 3.038 309 R HA -0.140 4.200 4.340 0.000 0.000 0.242 309 R C 0.275 176.652 176.300 0.128 0.000 0.866 309 R CA 0.312 56.507 56.100 0.158 0.000 0.601 309 R CB -2.019 28.414 30.300 0.222 0.000 1.107 309 R HN 0.823 nan 8.270 nan 0.000 0.492 310 S N 0.246 115.991 115.700 0.075 0.000 2.608 310 S HA 0.139 4.609 4.470 0.000 0.000 0.261 310 S C 0.288 174.880 174.600 -0.014 0.000 1.314 310 S CA -0.464 57.751 58.200 0.024 0.000 0.992 310 S CB 0.990 64.180 63.200 -0.016 0.000 0.935 310 S HN 0.436 nan 8.310 nan 0.000 0.564 311 D N 0.260 120.605 120.400 -0.091 0.000 2.956 311 D HA -0.128 4.512 4.640 0.000 0.000 0.240 311 D C -0.632 175.550 176.300 -0.197 0.000 1.141 311 D CA 0.630 54.536 54.000 -0.156 0.000 0.820 311 D CB -1.291 39.442 40.800 -0.112 0.000 0.988 311 D HN 0.626 nan 8.370 nan 0.000 0.417 312 I N 0.757 121.168 120.570 -0.265 0.000 2.517 312 I HA 0.027 4.197 4.170 0.000 0.000 0.285 312 I C 1.036 176.523 176.117 -1.050 0.000 1.106 312 I CA 0.571 61.589 61.300 -0.469 0.000 1.402 312 I CB 0.693 38.469 38.000 -0.374 0.000 1.399 312 I HN -0.050 nan 8.210 nan 0.000 0.535 313 S N 5.985 121.268 115.700 -0.695 0.000 2.667 313 S HA 0.660 5.130 4.470 0.000 0.000 0.292 313 S C -0.959 173.495 174.600 -0.243 0.000 1.126 313 S CA -0.645 57.159 58.200 -0.660 0.000 0.881 313 S CB 2.279 65.158 63.200 -0.535 0.000 1.132 313 S HN 0.409 nan 8.310 nan 0.000 0.492 314 L N 2.265 123.362 121.223 -0.210 0.000 2.313 314 L HA 0.642 4.982 4.340 0.000 0.000 0.283 314 L C -1.960 174.648 176.870 -0.437 0.000 1.013 314 L CA -0.186 54.603 54.840 -0.085 0.000 0.816 314 L CB 0.286 42.344 42.059 -0.002 0.000 1.236 314 L HN 0.648 nan 8.230 nan 0.000 0.419 315 Y N 3.218 123.487 120.300 -0.052 0.000 2.524 315 Y HA 0.814 5.364 4.550 0.000 0.000 0.344 315 Y C 0.149 175.910 175.900 -0.232 0.000 1.012 315 Y CA -0.742 57.253 58.100 -0.174 0.000 1.068 315 Y CB 2.059 40.395 38.460 -0.206 0.000 1.249 315 Y HN 0.714 nan 8.280 nan 0.000 0.468 316 A N 1.272 123.979 122.820 -0.188 0.000 2.337 316 A HA 0.736 5.056 4.320 0.000 0.000 0.329 316 A C -1.686 175.780 177.584 -0.196 0.000 1.146 316 A CA -0.630 51.288 52.037 -0.197 0.000 0.800 316 A CB 0.318 19.101 19.000 -0.363 0.000 1.220 316 A HN 0.919 nan 8.150 nan 0.000 0.472 317 H N 1.410 120.556 119.070 0.126 0.000 2.589 317 H HA 0.305 4.861 4.556 0.000 0.000 0.335 317 H C -0.293 175.156 175.328 0.202 0.000 1.019 317 H CA -0.548 55.592 56.048 0.152 0.000 1.213 317 H CB 1.345 31.135 29.762 0.047 0.000 1.472 317 H HN 0.635 nan 8.280 nan 0.000 0.508 318 N N 4.186 123.110 118.700 0.374 0.000 2.402 318 N HA 0.016 4.756 4.740 0.000 0.000 0.252 318 N C 0.595 176.126 175.510 0.035 0.000 1.118 318 N CA 0.047 53.208 53.050 0.186 0.000 0.945 318 N CB 0.628 39.103 38.487 -0.020 0.000 1.147 318 N HN 0.666 nan 8.380 nan 0.000 0.495 319 L N 3.280 124.426 121.223 -0.129 0.000 2.456 319 L HA -0.105 4.235 4.340 0.000 0.000 0.224 319 L C 0.822 177.390 176.870 -0.503 0.000 1.148 319 L CA 0.791 55.359 54.840 -0.454 0.000 0.825 319 L CB -0.298 41.187 42.059 -0.957 0.000 0.937 319 L HN 0.547 nan 8.230 nan 0.000 0.450 320 Y N -0.905 119.413 120.300 0.030 0.000 2.266 320 Y HA -0.077 4.473 4.550 0.000 0.000 0.294 320 Y C 2.936 178.829 175.900 -0.012 0.000 1.127 320 Y CA 0.962 59.097 58.100 0.060 0.000 1.140 320 Y CB -0.412 38.085 38.460 0.062 0.000 1.071 320 Y HN 0.122 nan 8.280 nan 0.000 0.525 321 S N -1.160 114.609 115.700 0.114 0.000 2.486 321 S HA 0.291 4.761 4.470 0.000 0.000 0.220 321 S C 1.853 176.435 174.600 -0.029 0.000 1.011 321 S CA 0.580 58.792 58.200 0.021 0.000 0.921 321 S CB 0.046 63.239 63.200 -0.012 0.000 0.785 321 S HN 0.667 nan 8.310 nan 0.000 0.517 322 G N 0.781 109.555 108.800 -0.043 0.000 2.176 322 G HA2 -0.238 3.722 3.960 0.000 0.000 0.253 322 G HA3 -0.238 3.722 3.960 0.000 0.000 0.253 322 G C -0.235 174.678 174.900 0.021 0.000 0.979 322 G CA 0.135 45.201 45.100 -0.057 0.000 0.641 322 G HN 0.614 nan 8.290 nan 0.000 0.530 323 E N 0.088 120.317 120.200 0.049 0.000 2.392 323 E HA 0.437 4.787 4.350 0.000 0.000 0.264 323 E C 0.443 177.229 176.600 0.310 0.000 1.024 323 E CA 0.286 56.762 56.400 0.128 0.000 0.903 323 E CB 1.477 31.195 29.700 0.031 0.000 0.963 323 E HN 0.591 nan 8.360 nan 0.000 0.432 324 V N 0.654 120.717 119.914 0.248 0.000 2.735 324 V HA 0.650 4.770 4.120 0.000 0.000 0.310 324 V C -0.492 175.652 176.094 0.084 0.000 1.061 324 V CA -1.044 61.341 62.300 0.142 0.000 0.913 324 V CB 1.726 33.555 31.823 0.010 0.000 1.005 324 V HN 0.489 nan 8.190 nan 0.000 0.428 325 K N 2.542 122.881 120.400 -0.102 0.000 2.464 325 K HA 0.715 5.035 4.320 0.000 0.000 0.253 325 K C -1.362 175.179 176.600 -0.098 0.000 0.933 325 K CA -0.693 55.514 56.287 -0.134 0.000 0.801 325 K CB 2.078 34.366 32.500 -0.352 0.000 1.271 325 K HN 0.874 nan 8.250 nan 0.000 0.430 326 L N 5.568 126.747 121.223 -0.073 0.000 2.313 326 L HA 0.319 4.659 4.340 0.000 0.000 0.282 326 L C 0.019 176.701 176.870 -0.314 0.000 1.092 326 L CA 0.205 54.872 54.840 -0.288 0.000 0.831 326 L CB 0.367 42.283 42.059 -0.237 0.000 1.159 326 L HN 0.771 nan 8.230 nan 0.000 0.442 327 I N 2.293 122.626 120.570 -0.395 0.000 2.628 327 I HA 0.244 4.414 4.170 0.000 0.000 0.255 327 I C 0.040 175.915 176.117 -0.404 0.000 1.119 327 I CA 0.683 61.771 61.300 -0.354 0.000 1.448 327 I CB -0.607 37.187 38.000 -0.343 0.000 1.133 327 I HN 0.708 nan 8.210 nan 0.000 0.438 328 D N 0.207 120.359 120.400 -0.415 0.000 2.878 328 D HA 0.077 4.717 4.640 0.000 0.000 0.211 328 D C -1.320 174.826 176.300 -0.256 0.000 1.271 328 D CA -0.412 53.395 54.000 -0.321 0.000 0.845 328 D CB 1.483 42.025 40.800 -0.430 0.000 1.679 328 D HN -0.139 nan 8.370 nan 0.000 0.536 329 D N 3.161 123.422 120.400 -0.232 0.000 2.483 329 D HA 0.094 4.734 4.640 0.000 0.000 0.220 329 D C 1.064 177.227 176.300 -0.228 0.000 1.173 329 D CA -0.583 53.237 54.000 -0.301 0.000 0.964 329 D CB -0.323 40.339 40.800 -0.230 0.000 1.046 329 D HN 0.407 nan 8.370 nan 0.000 0.517 330 F N 2.035 121.885 119.950 -0.165 0.000 2.502 330 F HA 0.100 4.627 4.527 0.000 0.000 0.298 330 F C 0.184 175.910 175.800 -0.123 0.000 1.111 330 F CA -0.143 57.774 58.000 -0.138 0.000 1.445 330 F CB -0.490 38.419 39.000 -0.151 0.000 1.081 330 F HN 0.156 nan 8.300 nan 0.000 0.558 331 Y N 3.563 123.527 120.300 -0.559 0.000 2.592 331 Y HA 0.446 4.996 4.550 -0.000 0.000 0.354 331 Y C -2.805 172.934 175.900 -0.268 0.000 1.063 331 Y CA -3.862 54.014 58.100 -0.372 0.000 1.205 331 Y CB 0.895 39.048 38.460 -0.512 0.000 1.106 331 Y HN -0.145 nan 8.280 nan 0.000 0.649 332 P HA 0.206 nan 4.420 nan 0.000 0.214 332 P C -0.987 176.111 177.300 -0.338 0.000 1.807 332 P CA 0.182 63.110 63.100 -0.287 0.000 0.921 332 P CB -0.057 31.532 31.700 -0.185 0.000 1.835 333 K N -0.137 119.943 120.400 -0.534 0.000 2.435 333 K HA 0.436 4.756 4.320 0.000 0.000 0.251 333 K C -0.266 176.164 176.600 -0.282 0.000 0.954 333 K CA -1.215 54.782 56.287 -0.483 0.000 0.820 333 K CB 2.777 34.777 32.500 -0.832 0.000 1.292 333 K HN -0.114 nan 8.250 nan 0.000 0.436 334 V N -0.412 119.427 119.914 -0.125 0.000 2.614 334 V HA 0.562 4.682 4.120 0.000 0.000 0.291 334 V C 0.434 176.569 176.094 0.070 0.000 1.049 334 V CA -0.212 62.083 62.300 -0.008 0.000 1.038 334 V CB 0.701 32.531 31.823 0.013 0.000 0.980 334 V HN 0.799 nan 8.190 nan 0.000 0.481 335 G N 2.996 111.884 108.800 0.146 0.000 2.537 335 G HA2 0.300 4.260 3.960 0.000 0.000 0.297 335 G HA3 0.300 4.260 3.960 0.000 0.000 0.297 335 G C -0.380 174.626 174.900 0.177 0.000 1.310 335 G CA -0.965 44.269 45.100 0.222 0.000 1.027 335 G HN 1.004 nan 8.290 nan 0.000 0.505 336 N N -0.220 118.596 118.700 0.194 0.000 2.411 336 N HA 0.350 5.090 4.740 0.000 0.000 0.259 336 N C 1.368 176.975 175.510 0.163 0.000 1.103 336 N CA 0.104 53.262 53.050 0.180 0.000 0.954 336 N CB 1.039 39.667 38.487 0.235 0.000 1.085 336 N HN 0.432 nan 8.380 nan 0.000 0.485 337 A N 2.530 125.424 122.820 0.123 0.000 2.131 337 A HA -0.118 4.202 4.320 0.000 0.000 0.220 337 A C 1.962 179.541 177.584 -0.008 0.000 1.158 337 A CA 1.177 53.272 52.037 0.097 0.000 0.665 337 A CB -0.295 18.773 19.000 0.113 0.000 0.795 337 A HN 0.695 nan 8.150 nan 0.000 0.460 338 S N -1.167 114.524 115.700 -0.015 0.000 2.474 338 S HA 0.293 4.763 4.470 0.000 0.000 0.235 338 S C 0.905 175.402 174.600 -0.171 0.000 0.997 338 S CA 0.867 58.979 58.200 -0.146 0.000 0.949 338 S CB -0.047 63.023 63.200 -0.217 0.000 0.766 338 S HN 1.336 nan 8.310 nan 0.000 0.517 339 G N 0.021 108.830 108.800 0.015 0.000 1.787 339 G HA2 0.527 4.487 3.960 0.000 0.000 0.235 339 G HA3 0.527 4.487 3.960 0.000 0.000 0.235 339 G C -0.980 174.022 174.900 0.170 0.000 1.736 339 G CA -0.163 44.962 45.100 0.042 0.000 0.927 339 G HN 0.461 nan 8.290 nan 0.000 0.646 340 A N 0.606 123.510 122.820 0.140 0.000 2.568 340 A HA 1.065 5.385 4.320 0.000 0.000 0.291 340 A C 1.127 178.882 177.584 0.284 0.000 1.159 340 A CA 0.660 52.817 52.037 0.200 0.000 0.679 340 A CB 0.886 20.021 19.000 0.226 0.000 1.285 340 A HN 2.597 nan 8.150 nan 0.000 0.428 341 G N -1.908 107.074 108.800 0.304 0.000 2.234 341 G HA2 -0.217 3.743 3.960 0.000 0.000 0.260 341 G HA3 -0.217 3.743 3.960 0.000 0.000 0.260 341 G C 0.106 175.248 174.900 0.405 0.000 0.987 341 G CA 0.770 46.069 45.100 0.332 0.000 0.625 341 G HN 1.132 nan 8.290 nan 0.000 0.532 342 Y N 1.856 122.247 120.300 0.152 0.000 2.379 342 Y HA 0.522 5.072 4.550 -0.000 0.000 0.337 342 Y C 1.078 177.085 175.900 0.179 0.000 1.238 342 Y CA -0.688 57.500 58.100 0.147 0.000 1.405 342 Y CB 1.307 39.840 38.460 0.121 0.000 1.310 342 Y HN 0.718 nan 8.280 nan 0.000 0.569 343 S N -0.025 115.845 115.700 0.284 0.000 2.588 343 S HA 0.668 5.138 4.470 0.000 0.000 0.269 343 S C -1.586 173.128 174.600 0.191 0.000 1.157 343 S CA -0.984 57.377 58.200 0.268 0.000 0.824 343 S CB 1.683 65.078 63.200 0.326 0.000 1.126 343 S HN 0.829 nan 8.310 nan 0.000 0.464 344 C N 1.879 121.285 119.300 0.178 0.000 2.642 344 C HA 0.689 5.149 4.460 0.000 0.000 0.344 344 C C -0.971 174.093 174.990 0.124 0.000 1.110 344 C CA -0.488 58.619 59.018 0.149 0.000 1.298 344 C CB -0.180 27.660 27.740 0.167 0.000 1.827 344 C HN 0.933 nan 8.230 nan 0.000 0.467 345 L N 3.622 124.913 121.223 0.112 0.000 2.375 345 L HA 0.752 5.092 4.340 0.000 0.000 0.268 345 L C 0.288 177.247 176.870 0.147 0.000 1.058 345 L CA 0.012 54.911 54.840 0.099 0.000 0.803 345 L CB 1.813 43.923 42.059 0.086 0.000 1.212 345 L HN 0.674 nan 8.230 nan 0.000 0.451 346 S N 0.750 116.548 115.700 0.164 0.000 2.668 346 S HA 0.459 4.929 4.470 0.000 0.000 0.277 346 S C -1.629 173.054 174.600 0.138 0.000 1.170 346 S CA -0.451 57.859 58.200 0.184 0.000 0.994 346 S CB 0.730 64.076 63.200 0.244 0.000 1.051 346 S HN 0.402 nan 8.310 nan 0.000 0.484 347 Y N 4.219 124.534 120.300 0.024 0.000 2.429 347 Y HA 0.808 5.358 4.550 -0.000 0.000 0.342 347 Y C -0.445 175.446 175.900 -0.015 0.000 1.004 347 Y CA -0.705 57.376 58.100 -0.031 0.000 1.075 347 Y CB 1.350 39.807 38.460 -0.005 0.000 1.214 347 Y HN 0.788 nan 8.280 nan 0.000 0.455 348 R N 4.179 124.035 120.500 -1.073 0.000 2.594 348 R HA 0.337 4.677 4.340 0.000 0.000 0.265 348 R C -1.966 173.786 176.300 -0.913 0.000 1.070 348 R CA -1.014 54.630 56.100 -0.761 0.000 0.909 348 R CB 1.790 31.901 30.300 -0.314 0.000 1.243 348 R HN 0.715 nan 8.270 nan 0.000 0.455 349 K N 3.239 123.345 120.400 -0.489 0.000 2.483 349 K HA 0.334 4.654 4.320 0.000 0.000 0.256 349 K C -1.360 175.169 176.600 -0.119 0.000 0.961 349 K CA -0.602 55.535 56.287 -0.250 0.000 0.873 349 K CB 0.916 33.399 32.500 -0.029 0.000 1.107 349 K HN 0.494 nan 8.250 nan 0.000 0.432 350 N N 3.624 122.265 118.700 -0.099 0.000 2.444 350 N HA 0.174 4.914 4.740 0.000 0.000 0.262 350 N C 0.580 176.072 175.510 -0.030 0.000 0.974 350 N CA -0.180 52.839 53.050 -0.051 0.000 0.933 350 N CB 1.418 39.878 38.487 -0.045 0.000 1.137 350 N HN 0.476 nan 8.380 nan 0.000 0.498 351 V N 1.403 121.308 119.914 -0.014 0.000 0.685 351 V HA -0.405 3.715 4.120 0.000 0.000 0.092 351 V C 1.011 177.104 176.094 -0.002 0.000 0.864 351 V CA 2.257 64.554 62.300 -0.005 0.000 3.115 351 V CB -0.945 30.875 31.823 -0.006 0.000 0.240 351 V HN 0.869 nan 8.190 nan 0.000 0.180 352 D N 0.231 120.629 120.400 -0.004 0.000 2.513 352 D HA 0.158 4.798 4.640 0.000 0.000 0.222 352 D C 0.292 176.590 176.300 -0.004 0.000 1.210 352 D CA 0.228 54.230 54.000 0.003 0.000 0.825 352 D CB 0.299 41.104 40.800 0.008 0.000 1.037 352 D HN 0.738 nan 8.370 nan 0.000 0.506 353 K N 1.169 121.556 120.400 -0.023 0.000 2.234 353 K HA 0.241 4.561 4.320 0.000 0.000 0.277 353 K C -0.737 175.814 176.600 -0.082 0.000 1.038 353 K CA -0.334 55.931 56.287 -0.037 0.000 0.888 353 K CB 1.149 33.627 32.500 -0.037 0.000 1.091 353 K HN -0.069 nan 8.250 nan 0.000 0.467 354 E N 2.287 122.444 120.200 -0.071 0.000 2.175 354 E HA 0.199 4.549 4.350 0.000 0.000 0.278 354 E C -0.878 175.612 176.600 -0.185 0.000 0.969 354 E CA -0.647 55.670 56.400 -0.139 0.000 0.796 354 E CB 1.836 31.577 29.700 0.068 0.000 1.104 354 E HN 0.647 nan 8.360 nan 0.000 0.395 355 T N 0.308 114.638 114.554 -0.373 0.000 2.900 355 T HA 0.611 4.961 4.350 0.000 0.000 0.295 355 T C -0.930 173.488 174.700 -0.470 0.000 1.044 355 T CA -0.921 60.902 62.100 -0.462 0.000 0.995 355 T CB 1.269 69.696 68.868 -0.736 0.000 1.072 355 T HN 0.226 nan 8.240 nan 0.000 0.473 356 L N 2.800 123.808 121.223 -0.358 0.000 2.372 356 L HA 0.693 5.033 4.340 0.000 0.000 0.274 356 L C -2.022 174.752 176.870 -0.160 0.000 0.988 356 L CA -0.602 54.152 54.840 -0.143 0.000 0.833 356 L CB 0.844 42.937 42.059 0.057 0.000 1.236 356 L HN 0.731 nan 8.230 nan 0.000 0.410 357 Y N 3.388 123.686 120.300 -0.004 0.000 2.562 357 Y HA 0.802 5.352 4.550 -0.000 0.000 0.343 357 Y C -0.385 175.412 175.900 -0.172 0.000 1.025 357 Y CA -1.249 56.771 58.100 -0.133 0.000 1.082 357 Y CB 2.222 40.720 38.460 0.064 0.000 1.264 357 Y HN 0.358 nan 8.280 nan 0.000 0.478 358 V N 2.813 122.619 119.914 -0.179 0.000 2.841 358 V HA 0.827 4.947 4.120 0.000 0.000 0.310 358 V C -1.426 174.587 176.094 -0.136 0.000 1.090 358 V CA -0.832 61.360 62.300 -0.179 0.000 0.930 358 V CB 2.142 33.677 31.823 -0.480 0.000 1.014 358 V HN 0.649 nan 8.190 nan 0.000 0.425 359 V N 4.439 124.367 119.914 0.023 0.000 2.769 359 V HA 0.905 5.025 4.120 0.000 0.000 0.312 359 V C -1.105 175.037 176.094 0.080 0.000 1.061 359 V CA -0.604 61.677 62.300 -0.031 0.000 0.931 359 V CB 1.343 33.155 31.823 -0.018 0.000 1.010 359 V HN 1.194 nan 8.190 nan 0.000 0.433 360 Y N -0.249 120.052 120.300 0.001 0.000 2.689 360 Y HA 0.714 5.264 4.550 -0.000 0.000 0.333 360 Y C -0.630 175.241 175.900 -0.048 0.000 1.208 360 Y CA -1.359 56.767 58.100 0.042 0.000 1.055 360 Y CB 1.078 39.627 38.460 0.148 0.000 1.304 360 Y HN 0.662 nan 8.280 nan 0.000 0.455 361 E N 1.083 121.367 120.200 0.141 0.000 2.289 361 E HA 0.605 4.955 4.350 0.000 0.000 0.278 361 E C -0.971 175.599 176.600 -0.050 0.000 1.032 361 E CA -0.442 55.968 56.400 0.017 0.000 0.854 361 E CB 1.191 30.945 29.700 0.090 0.000 1.046 361 E HN 0.734 nan 8.360 nan 0.000 0.409 362 A N 4.053 126.783 122.820 -0.150 0.000 2.651 362 A HA 0.302 4.622 4.320 0.000 0.000 0.290 362 A C -0.089 177.485 177.584 -0.015 0.000 1.185 362 A CA -0.717 51.231 52.037 -0.148 0.000 0.746 362 A CB 0.284 19.105 19.000 -0.299 0.000 1.213 362 A HN 0.676 nan 8.150 nan 0.000 0.429 363 N N 1.244 119.985 118.700 0.069 0.000 2.727 363 N HA -0.185 4.555 4.740 0.000 0.000 0.249 363 N C 1.130 176.539 175.510 -0.169 0.000 1.048 363 N CA 2.558 55.631 53.050 0.037 0.000 0.714 363 N CB -1.046 37.509 38.487 0.113 0.000 0.959 363 N HN 2.355 nan 8.380 nan 0.000 0.544 364 G N -2.912 105.587 108.800 -0.501 0.000 2.225 364 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 364 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 364 G C 0.251 174.894 174.900 -0.429 0.000 0.988 364 G CA 0.536 44.967 45.100 -1.116 0.000 0.625 364 G HN 0.736 nan 8.290 nan 0.000 0.527 365 S N 0.237 115.808 115.700 -0.215 0.000 2.722 365 S HA 0.811 5.281 4.470 0.000 0.000 0.292 365 S C -0.072 174.420 174.600 -0.179 0.000 1.135 365 S CA -0.584 57.540 58.200 -0.127 0.000 1.003 365 S CB 1.359 64.486 63.200 -0.121 0.000 1.067 365 S HN 0.312 nan 8.310 nan 0.000 0.546 366 I N 2.107 122.542 120.570 -0.226 0.000 2.389 366 I HA 0.436 4.606 4.170 0.000 0.000 0.288 366 I C 0.155 176.013 176.117 -0.431 0.000 0.999 366 I CA -0.298 60.835 61.300 -0.278 0.000 1.129 366 I CB 1.147 39.069 38.000 -0.129 0.000 1.288 366 I HN 0.642 nan 8.210 nan 0.000 0.444 367 E N 4.468 124.286 120.200 -0.637 0.000 2.222 367 E HA 0.527 4.877 4.350 0.000 0.000 0.267 367 E C -1.536 174.671 176.600 -0.656 0.000 0.963 367 E CA -0.684 55.322 56.400 -0.656 0.000 0.837 367 E CB 2.932 32.173 29.700 -0.764 0.000 1.183 367 E HN 0.389 nan 8.360 nan 0.000 0.403 368 F N 1.190 120.890 119.950 -0.417 0.000 2.532 368 F HA 0.386 4.913 4.527 -0.000 0.000 0.321 368 F C -0.967 174.833 175.800 -0.000 0.000 1.089 368 F CA -0.299 57.587 58.000 -0.190 0.000 0.926 368 F CB 1.461 40.418 39.000 -0.071 0.000 1.168 368 F HN 0.288 nan 8.300 nan 0.000 0.459 369 Q N 3.493 122.812 119.800 -0.802 0.000 2.345 369 Q HA 0.207 4.547 4.340 0.000 0.000 0.275 369 Q C -1.974 173.575 176.000 -0.751 0.000 1.063 369 Q CA -1.073 54.423 55.803 -0.511 0.000 0.819 369 Q CB 2.415 31.075 28.738 -0.131 0.000 1.356 369 Q HN 0.591 nan 8.270 nan 0.000 0.418 370 D N 2.562 122.783 120.400 -0.299 0.000 2.313 370 D HA 0.205 4.845 4.640 0.000 0.000 0.239 370 D C -0.159 176.141 176.300 -0.000 0.000 1.142 370 D CA -0.062 53.944 54.000 0.010 0.000 0.847 370 D CB 0.883 41.816 40.800 0.221 0.000 1.082 370 D HN 0.520 nan 8.370 nan 0.000 0.480 371 L N 2.857 124.083 121.223 0.006 0.000 2.818 371 L HA 0.092 4.432 4.340 0.000 0.000 0.243 371 L C 1.824 178.705 176.870 0.019 0.000 1.185 371 L CA -0.163 54.703 54.840 0.043 0.000 0.988 371 L CB 0.133 42.228 42.059 0.061 0.000 1.292 371 L HN 0.252 nan 8.230 nan 0.000 0.519 372 S N 0.881 116.573 115.700 -0.012 0.000 2.419 372 S HA -0.206 4.264 4.470 0.000 0.000 0.235 372 S C 2.036 176.610 174.600 -0.044 0.000 1.019 372 S CA 1.407 59.594 58.200 -0.021 0.000 0.982 372 S CB -0.273 62.907 63.200 -0.032 0.000 0.789 372 S HN 0.593 nan 8.310 nan 0.000 0.490 373 R N 1.092 121.506 120.500 -0.144 0.000 2.193 373 R HA -0.060 4.280 4.340 0.000 0.000 0.229 373 R C 1.215 177.390 176.300 -0.209 0.000 1.110 373 R CA 1.690 57.666 56.100 -0.207 0.000 0.988 373 R CB -0.700 29.427 30.300 -0.289 0.000 0.871 373 R HN 0.497 nan 8.270 nan 0.000 0.458 374 H N 0.262 119.332 119.070 0.001 0.000 2.548 374 H HA 0.177 4.733 4.556 0.000 0.000 0.265 374 H C 1.766 177.094 175.328 0.000 0.000 0.969 374 H CA 0.237 56.281 56.048 -0.006 0.000 1.155 374 H CB 0.237 29.987 29.762 -0.019 0.000 1.394 374 H HN 0.055 nan 8.280 nan 0.000 0.570 375 L N 1.238 122.521 121.223 0.100 0.000 2.013 375 L HA -0.166 4.174 4.340 0.000 0.000 0.212 375 L C -0.394 176.516 176.870 0.066 0.000 1.073 375 L CA 1.270 56.158 54.840 0.080 0.000 0.753 375 L CB -1.218 40.895 42.059 0.090 0.000 0.890 375 L HN 0.332 nan 8.230 nan 0.000 0.432 376 P HA -0.106 nan 4.420 nan 0.000 0.217 376 P C 1.923 179.263 177.300 0.067 0.000 1.150 376 P CA 1.177 64.311 63.100 0.056 0.000 0.832 376 P CB 0.022 31.749 31.700 0.045 0.000 0.787 377 V N 0.173 120.130 119.914 0.073 0.000 2.358 377 V HA -0.202 3.918 4.120 0.000 0.000 0.246 377 V C 2.610 178.744 176.094 0.066 0.000 1.047 377 V CA 1.494 63.836 62.300 0.070 0.000 1.035 377 V CB -1.045 30.811 31.823 0.056 0.000 0.658 377 V HN -0.009 nan 8.190 nan 0.000 0.452 378 I N -0.243 120.354 120.570 0.045 0.000 2.226 378 I HA -0.263 3.907 4.170 0.000 0.000 0.245 378 I C 2.402 178.573 176.117 0.091 0.000 1.100 378 I CA 1.657 62.976 61.300 0.032 0.000 1.374 378 I CB -0.433 37.574 38.000 0.011 0.000 1.057 378 I HN 0.231 nan 8.210 nan 0.000 0.413 379 K N 0.583 121.026 120.400 0.071 0.000 2.442 379 K HA -0.088 4.232 4.320 0.000 0.000 0.198 379 K C 2.008 178.667 176.600 0.098 0.000 1.042 379 K CA 1.419 57.747 56.287 0.069 0.000 0.958 379 K CB -0.109 32.416 32.500 0.042 0.000 0.766 379 K HN 0.402 nan 8.250 nan 0.000 0.474 380 S N -0.667 115.110 115.700 0.129 0.000 2.558 380 S HA -0.035 4.436 4.470 0.000 0.000 0.217 380 S C 0.630 175.331 174.600 0.168 0.000 0.975 380 S CA -0.158 58.118 58.200 0.126 0.000 0.912 380 S CB -0.098 63.174 63.200 0.120 0.000 0.776 380 S HN 0.189 nan 8.310 nan 0.000 0.526 381 Y N 5.169 125.496 120.300 0.044 0.000 2.724 381 Y HA 0.365 4.915 4.550 -0.000 0.000 0.354 381 Y C 0.526 176.489 175.900 0.105 0.000 1.270 381 Y CA -1.079 57.058 58.100 0.061 0.000 1.902 381 Y CB -0.738 37.753 38.460 0.052 0.000 1.981 381 Y HN 0.554 nan 8.280 nan 0.000 0.428 382 N N 0.000 118.709 118.700 0.015 0.000 1.763 382 N HA 0.000 4.740 4.740 0.000 0.000 0.220 382 N CA 0.000 53.112 53.050 0.104 0.000 0.885 382 N CB 0.000 38.557 38.487 0.116 0.000 1.341 382 N HN 0.000 nan 8.380 nan 0.000 0.667