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 2pq6_1_A DATA FIRST_RESID 8 DATA SEQUENCE KPHVVMIPYP VQGHINPLFK LAKLLHLRGF HITFVNTEYN HKRLLXXXXX DATA SEQUENCE XXXXXXXDFN FESIPDGLTX XXXXXXXXQD VPTLCQSVRK NFLKPYCELL DATA SEQUENCE TRLNHSTNVP PVTCLVSDCC MSFTIQAAEE FELPNVLYFS SSACSLLNVM DATA SEQUENCE HFRSFVERGI IPFKDESYLT NGCLETKVDW IPGLKNFRLK DIVDFIRTTN DATA SEQUENCE PNDIMLEFFI EVADRVNKDT TILLNTFNEL ESDVINALSS TIPSIYPIGP DATA SEQUENCE LPSLLKQTPQ IHQLDSXXXX XXXXXTECLD WLESKEPGSV VYVNFGSTTV DATA SEQUENCE MTPEQLLEFA WGLANCKKSF LWIIRPDLVI GGSVIFSSEF TNEIADRGLI DATA SEQUENCE ASWCPQDKVL NHPSIGGFLT HcGWNSTTES ICAGVPMLcW PFFADQPTDC DATA SEQUENCE RFICNEWEIG MEIDTNVKRE ELAKLINEVI AGDKGKKMKQ KAMELKKKAE DATA SEQUENCE ENTRPGGCSY MNLNKVIKDV LLK 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.547 176.600 -0.089 0.000 0.988 8 K CA 0.000 56.229 56.287 -0.096 0.000 0.838 8 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 9 P HA 0.107 nan 4.420 nan 0.000 0.271 9 P C -1.486 175.865 177.300 0.086 0.000 1.216 9 P CA 0.096 63.089 63.100 -0.178 0.000 0.771 9 P CB 0.295 31.544 31.700 -0.752 0.000 0.864 10 H N 1.611 120.742 119.070 0.102 0.000 2.906 10 H HA 0.507 5.065 4.556 0.004 0.000 0.324 10 H C -1.410 174.032 175.328 0.189 0.000 0.973 10 H CA -1.042 55.114 56.048 0.180 0.000 1.321 10 H CB 1.134 30.955 29.762 0.097 0.000 1.535 10 H HN 0.184 nan 8.280 nan 0.000 0.518 11 V N 6.551 126.739 119.914 0.457 0.000 2.435 11 V HA 0.361 4.484 4.120 0.005 0.000 0.290 11 V C -0.829 175.305 176.094 0.066 0.000 1.030 11 V CA -0.443 61.956 62.300 0.166 0.000 0.881 11 V CB 1.584 33.435 31.823 0.046 0.000 0.983 11 V HN 0.551 nan 8.190 nan 0.000 0.445 12 V N 8.499 128.379 119.914 -0.055 0.000 2.370 12 V HA 0.488 4.611 4.120 0.005 0.000 0.279 12 V C 0.168 176.240 176.094 -0.037 0.000 1.029 12 V CA -0.280 61.980 62.300 -0.066 0.000 0.870 12 V CB 1.371 33.106 31.823 -0.147 0.000 0.984 12 V HN 0.871 nan 8.190 nan 0.000 0.451 13 M N 6.313 125.864 119.600 -0.082 0.000 2.311 13 M HA 0.632 5.115 4.480 0.005 0.000 0.325 13 M C -0.930 175.195 176.300 -0.293 0.000 1.061 13 M CA -0.366 54.838 55.300 -0.160 0.000 0.957 13 M CB 2.465 34.969 32.600 -0.161 0.000 1.646 13 M HN 0.538 nan 8.290 nan 0.000 0.434 14 I N 5.624 126.084 120.570 -0.184 0.000 2.548 14 I HA 0.577 4.750 4.170 0.005 0.000 0.287 14 I C -2.597 173.483 176.117 -0.061 0.000 1.103 14 I CA -1.719 59.495 61.300 -0.143 0.000 1.049 14 I CB 2.816 40.860 38.000 0.073 0.000 1.232 14 I HN 0.442 nan 8.210 nan 0.000 0.429 15 P HA 0.197 nan 4.420 nan 0.000 0.285 15 P C -1.478 175.963 177.300 0.236 0.000 1.280 15 P CA -0.471 62.740 63.100 0.186 0.000 0.862 15 P CB 1.213 33.081 31.700 0.281 0.000 1.153 16 Y N 2.754 123.190 120.300 0.227 0.000 2.610 16 Y HA 0.107 4.662 4.550 0.008 0.000 0.332 16 Y C -1.555 174.402 175.900 0.095 0.000 1.201 16 Y CA -1.460 56.697 58.100 0.096 0.000 1.465 16 Y CB -0.261 38.191 38.460 -0.012 0.000 1.283 16 Y HN 0.291 nan 8.280 nan 0.000 0.563 17 P HA -0.054 nan 4.420 nan 0.000 0.311 17 P C -1.261 175.965 177.300 -0.123 0.000 1.543 17 P CA 0.737 63.681 63.100 -0.260 0.000 0.766 17 P CB -0.666 30.881 31.700 -0.255 0.000 1.711 18 V N -4.828 115.104 119.914 0.029 0.000 2.876 18 V HA 0.397 4.520 4.120 0.005 0.000 0.312 18 V C 1.336 177.589 176.094 0.264 0.000 1.085 18 V CA -0.905 61.497 62.300 0.170 0.000 0.945 18 V CB 2.190 34.148 31.823 0.224 0.000 1.017 18 V HN -0.337 nan 8.190 nan 0.000 0.428 19 Q N 3.484 123.430 119.800 0.244 0.000 2.133 19 Q HA -0.056 4.286 4.340 0.005 0.000 0.208 19 Q C 1.973 178.158 176.000 0.309 0.000 0.991 19 Q CA 2.791 58.741 55.803 0.244 0.000 0.867 19 Q CB -0.940 27.916 28.738 0.196 0.000 0.911 19 Q HN 1.171 nan 8.270 nan 0.000 0.417 20 G N -1.563 107.454 108.800 0.361 0.000 2.498 20 G HA2 -0.237 3.726 3.960 0.005 0.000 0.219 20 G HA3 -0.237 3.726 3.960 0.005 0.000 0.219 20 G C 1.066 176.265 174.900 0.500 0.000 1.119 20 G CA 0.970 46.322 45.100 0.420 0.000 0.766 20 G HN 0.511 nan 8.290 nan 0.000 0.552 21 H N -0.972 118.290 119.070 0.319 0.000 2.545 21 H HA 0.233 4.793 4.556 0.007 0.000 0.283 21 H C 2.486 178.026 175.328 0.353 0.000 0.997 21 H CA -0.161 56.094 56.048 0.345 0.000 1.269 21 H CB 0.544 30.538 29.762 0.385 0.000 1.451 21 H HN 0.271 nan 8.280 nan 0.000 0.508 22 I N 1.453 122.305 120.570 0.470 0.000 2.179 22 I HA -0.276 3.897 4.170 0.005 0.000 0.242 22 I C 2.005 178.380 176.117 0.430 0.000 1.088 22 I CA 0.950 62.529 61.300 0.465 0.000 1.357 22 I CB -0.197 38.027 38.000 0.374 0.000 1.051 22 I HN 0.210 nan 8.210 nan 0.000 0.409 23 N N 1.071 119.969 118.700 0.330 0.000 2.025 23 N HA -0.149 4.594 4.740 0.005 0.000 0.194 23 N C -0.758 174.929 175.510 0.294 0.000 1.044 23 N CA 1.754 54.980 53.050 0.292 0.000 0.851 23 N CB -1.874 36.758 38.487 0.241 0.000 1.036 23 N HN 0.303 nan 8.380 nan 0.000 0.422 24 P HA -0.107 nan 4.420 nan 0.000 0.216 24 P C 1.733 179.054 177.300 0.035 0.000 1.153 24 P CA 0.903 64.116 63.100 0.188 0.000 0.848 24 P CB 0.074 31.956 31.700 0.304 0.000 0.787 25 L N -1.438 119.841 121.223 0.095 0.000 2.141 25 L HA -0.056 4.287 4.340 0.005 0.000 0.209 25 L C 2.480 179.531 176.870 0.302 0.000 1.094 25 L CA 1.426 56.292 54.840 0.042 0.000 0.763 25 L CB -1.449 40.751 42.059 0.235 0.000 0.908 25 L HN -0.204 nan 8.230 nan 0.000 0.437 26 F N 0.275 120.353 119.950 0.212 0.000 2.146 26 F HA -0.194 4.337 4.527 0.007 0.000 0.298 26 F C 2.290 178.106 175.800 0.026 0.000 1.096 26 F CA 1.633 59.626 58.000 -0.012 0.000 1.275 26 F CB -0.248 38.660 39.000 -0.153 0.000 1.008 26 F HN 0.006 nan 8.300 nan 0.000 0.480 27 K N -0.199 120.176 120.400 -0.041 0.000 2.057 27 K HA -0.196 4.127 4.320 0.005 0.000 0.207 27 K C 1.977 178.492 176.600 -0.142 0.000 1.049 27 K CA 1.613 57.826 56.287 -0.123 0.000 0.931 27 K CB -0.664 31.837 32.500 0.001 0.000 0.714 27 K HN 0.266 nan 8.250 nan 0.000 0.440 28 L N 1.192 122.346 121.223 -0.116 0.000 2.046 28 L HA -0.128 4.215 4.340 0.005 0.000 0.208 28 L C 2.189 178.995 176.870 -0.108 0.000 1.077 28 L CA 1.764 56.528 54.840 -0.127 0.000 0.747 28 L CB -0.721 41.207 42.059 -0.219 0.000 0.896 28 L HN 0.132 nan 8.230 nan 0.000 0.432 29 A N -0.342 122.433 122.820 -0.076 0.000 1.917 29 A HA -0.262 4.061 4.320 0.005 0.000 0.219 29 A C 2.288 179.870 177.584 -0.004 0.000 1.182 29 A CA 2.153 54.168 52.037 -0.037 0.000 0.633 29 A CB -0.559 18.488 19.000 0.079 0.000 0.819 29 A HN 0.550 nan 8.150 nan 0.000 0.448 30 K N -0.968 119.346 120.400 -0.144 0.000 2.097 30 K HA -0.101 4.222 4.320 0.005 0.000 0.206 30 K C 1.767 178.377 176.600 0.017 0.000 1.049 30 K CA 1.202 57.437 56.287 -0.087 0.000 0.933 30 K CB -0.383 31.948 32.500 -0.282 0.000 0.717 30 K HN 0.313 nan 8.250 nan 0.000 0.442 31 L N 1.158 122.362 121.223 -0.031 0.000 2.056 31 L HA -0.115 4.228 4.340 0.005 0.000 0.207 31 L C 2.185 179.063 176.870 0.014 0.000 1.078 31 L CA 1.468 56.303 54.840 -0.007 0.000 0.749 31 L CB -0.650 41.391 42.059 -0.031 0.000 0.901 31 L HN 0.135 nan 8.230 nan 0.000 0.433 32 L N -1.591 119.612 121.223 -0.034 0.000 2.141 32 L HA -0.233 4.109 4.340 0.005 0.000 0.209 32 L C 2.629 179.571 176.870 0.119 0.000 1.094 32 L CA 1.089 55.882 54.840 -0.079 0.000 0.763 32 L CB -0.763 41.102 42.059 -0.324 0.000 0.908 32 L HN 0.449 nan 8.230 nan 0.000 0.437 33 H N 0.838 119.943 119.070 0.057 0.000 2.357 33 H HA -0.113 4.446 4.556 0.005 0.000 0.301 33 H C 2.240 177.637 175.328 0.116 0.000 1.082 33 H CA 1.358 57.477 56.048 0.119 0.000 1.342 33 H CB 0.152 30.039 29.762 0.208 0.000 1.389 33 H HN 0.288 nan 8.280 nan 0.000 0.511 34 L N 0.502 121.819 121.223 0.156 0.000 2.353 34 L HA -0.103 4.240 4.340 0.005 0.000 0.220 34 L C 1.933 178.828 176.870 0.042 0.000 1.133 34 L CA 0.847 55.740 54.840 0.089 0.000 0.798 34 L CB -0.090 42.022 42.059 0.087 0.000 0.922 34 L HN 0.166 nan 8.230 nan 0.000 0.445 35 R N -0.365 120.187 120.500 0.087 0.000 2.426 35 R HA 0.178 4.521 4.340 0.005 0.000 0.263 35 R C 1.118 177.477 176.300 0.099 0.000 0.961 35 R CA 0.537 56.711 56.100 0.123 0.000 1.086 35 R CB 0.399 30.819 30.300 0.200 0.000 1.186 35 R HN 0.350 nan 8.270 nan 0.000 0.537 36 G N 0.492 109.285 108.800 -0.011 0.000 2.175 36 G HA2 -0.276 3.686 3.960 0.005 0.000 0.244 36 G HA3 -0.276 3.686 3.960 0.005 0.000 0.244 36 G C -0.067 174.729 174.900 -0.173 0.000 0.982 36 G CA -0.458 44.565 45.100 -0.128 0.000 0.641 36 G HN 0.206 nan 8.290 nan 0.000 0.527 37 F N 0.966 120.850 119.950 -0.110 0.000 2.396 37 F HA 0.588 5.117 4.527 0.005 0.000 0.343 37 F C 0.906 176.668 175.800 -0.063 0.000 1.104 37 F CA -0.779 57.190 58.000 -0.052 0.000 1.161 37 F CB 0.847 39.829 39.000 -0.030 0.000 1.146 37 F HN 0.224 nan 8.300 nan 0.000 0.522 38 H N 3.836 122.937 119.070 0.052 0.000 2.646 38 H HA 0.404 4.962 4.556 0.004 0.000 0.325 38 H C -0.754 174.562 175.328 -0.021 0.000 1.075 38 H CA -0.298 55.708 56.048 -0.070 0.000 1.421 38 H CB 0.413 30.012 29.762 -0.272 0.000 1.461 38 H HN 0.334 nan 8.280 nan 0.000 0.525 39 I N 4.960 125.221 120.570 -0.514 0.000 2.441 39 I HA 0.208 4.380 4.170 0.005 0.000 0.295 39 I C -0.146 175.700 176.117 -0.452 0.000 0.994 39 I CA -0.555 60.467 61.300 -0.464 0.000 1.144 39 I CB 1.738 39.153 38.000 -0.976 0.000 1.314 39 I HN 0.656 nan 8.210 nan 0.000 0.445 40 T N 6.378 120.862 114.554 -0.117 0.000 2.892 40 T HA 0.354 4.706 4.350 0.005 0.000 0.311 40 T C -0.673 174.025 174.700 -0.004 0.000 1.033 40 T CA -0.256 61.849 62.100 0.008 0.000 0.991 40 T CB 0.424 69.424 68.868 0.220 0.000 0.981 40 T HN 0.247 nan 8.240 nan 0.000 0.457 41 F N 4.140 123.994 119.950 -0.161 0.000 2.405 41 F HA 0.553 5.081 4.527 0.003 0.000 0.355 41 F C -0.204 175.694 175.800 0.163 0.000 1.121 41 F CA -0.710 57.284 58.000 -0.010 0.000 1.112 41 F CB 0.842 39.831 39.000 -0.019 0.000 1.126 41 F HN 0.214 nan 8.300 nan 0.000 0.481 42 V N 6.815 126.683 119.914 -0.077 0.000 2.318 42 V HA 0.312 4.435 4.120 0.005 0.000 0.271 42 V C -0.136 176.059 176.094 0.168 0.000 1.030 42 V CA -0.739 61.631 62.300 0.117 0.000 0.844 42 V CB 0.603 32.510 31.823 0.141 0.000 1.015 42 V HN 0.670 nan 8.190 nan 0.000 0.460 43 N N 2.171 121.072 118.700 0.334 0.000 2.459 43 N HA 0.506 5.249 4.740 0.005 0.000 0.288 43 N C 0.216 175.888 175.510 0.270 0.000 1.186 43 N CA -0.358 52.897 53.050 0.341 0.000 0.917 43 N CB 2.220 40.961 38.487 0.423 0.000 1.219 43 N HN 0.714 nan 8.380 nan 0.000 0.525 44 T N -2.125 112.580 114.554 0.252 0.000 2.882 44 T HA 0.206 4.558 4.350 0.005 0.000 0.287 44 T C 1.177 175.990 174.700 0.188 0.000 1.014 44 T CA -0.411 61.804 62.100 0.193 0.000 1.049 44 T CB 1.151 70.154 68.868 0.225 0.000 1.001 44 T HN 0.389 nan 8.240 nan 0.000 0.525 45 E N -0.055 120.215 120.200 0.116 0.000 2.070 45 E HA -0.217 4.136 4.350 0.005 0.000 0.197 45 E C 1.587 178.285 176.600 0.163 0.000 1.004 45 E CA 1.587 58.047 56.400 0.099 0.000 0.805 45 E CB -0.417 29.308 29.700 0.043 0.000 0.744 45 E HN 0.774 nan 8.360 nan 0.000 0.451 46 Y N 2.032 122.366 120.300 0.057 0.000 2.114 46 Y HA -0.292 4.257 4.550 -0.001 0.000 0.282 46 Y C 1.879 177.819 175.900 0.065 0.000 1.165 46 Y CA 1.868 59.999 58.100 0.051 0.000 1.148 46 Y CB -0.144 38.339 38.460 0.038 0.000 0.972 46 Y HN 0.016 nan 8.280 nan 0.000 0.504 47 N N -1.213 117.561 118.700 0.123 0.000 2.300 47 N HA -0.189 4.554 4.740 0.005 0.000 0.179 47 N C 1.926 177.443 175.510 0.011 0.000 1.016 47 N CA 1.190 54.257 53.050 0.028 0.000 0.876 47 N CB -0.636 37.956 38.487 0.175 0.000 0.979 47 N HN 0.548 nan 8.380 nan 0.000 0.432 48 H N 2.001 121.074 119.070 0.005 0.000 2.389 48 H HA 0.024 4.582 4.556 0.003 0.000 0.299 48 H C 1.437 176.709 175.328 -0.093 0.000 1.081 48 H CA 1.269 57.310 56.048 -0.011 0.000 1.345 48 H CB 0.460 30.253 29.762 0.052 0.000 1.393 48 H HN 0.138 nan 8.280 nan 0.000 0.520 49 K N 0.424 120.863 120.400 0.066 0.000 2.026 49 K HA -0.113 4.210 4.320 0.005 0.000 0.208 49 K C 2.562 179.065 176.600 -0.160 0.000 1.048 49 K CA 1.247 57.520 56.287 -0.025 0.000 0.929 49 K CB 0.031 32.504 32.500 -0.046 0.000 0.713 49 K HN 0.314 nan 8.250 nan 0.000 0.439 50 R N 1.072 121.432 120.500 -0.232 0.000 2.080 50 R HA -0.114 4.229 4.340 0.005 0.000 0.236 50 R C 2.431 178.586 176.300 -0.242 0.000 1.137 50 R CA 1.400 57.350 56.100 -0.250 0.000 0.943 50 R CB -0.768 29.354 30.300 -0.296 0.000 0.846 50 R HN 0.146 nan 8.270 nan 0.000 0.431 51 L N 1.222 122.280 121.223 -0.276 0.000 2.127 51 L HA -0.125 4.217 4.340 0.005 0.000 0.211 51 L C 1.538 178.177 176.870 -0.384 0.000 1.089 51 L CA 0.682 55.311 54.840 -0.351 0.000 0.757 51 L CB -0.688 41.105 42.059 -0.443 0.000 0.899 51 L HN 0.127 nan 8.230 nan 0.000 0.434 66 F N 1.576 121.410 119.950 -0.193 0.000 2.810 66 F HA 0.446 4.975 4.527 0.003 0.000 0.373 66 F C -1.197 174.459 175.800 -0.239 0.000 1.174 66 F CA -0.578 57.270 58.000 -0.252 0.000 1.141 66 F CB 0.746 39.568 39.000 -0.296 0.000 1.420 66 F HN -0.302 nan 8.300 nan 0.000 0.518 67 N N 5.177 123.804 118.700 -0.122 0.000 2.400 67 N HA 0.330 5.073 4.740 0.005 0.000 0.288 67 N C -1.271 174.255 175.510 0.027 0.000 1.024 67 N CA -0.302 52.778 53.050 0.050 0.000 0.894 67 N CB 1.699 40.243 38.487 0.096 0.000 1.173 67 N HN 0.322 nan 8.380 nan 0.000 0.487 68 F N 1.146 121.283 119.950 0.312 0.000 2.411 68 F HA 0.286 4.815 4.527 0.005 0.000 0.350 68 F C 1.097 177.091 175.800 0.323 0.000 1.114 68 F CA -0.286 57.929 58.000 0.358 0.000 1.135 68 F CB 1.092 40.270 39.000 0.295 0.000 1.120 68 F HN 0.119 nan 8.300 nan 0.000 0.495 69 E N 1.091 121.556 120.200 0.442 0.000 2.320 69 E HA 0.584 4.937 4.350 0.005 0.000 0.264 69 E C -0.991 175.761 176.600 0.254 0.000 0.923 69 E CA -0.665 55.895 56.400 0.267 0.000 0.796 69 E CB 2.225 32.023 29.700 0.164 0.000 1.262 69 E HN 0.516 nan 8.360 nan 0.000 0.428 70 S N 0.084 115.826 115.700 0.070 0.000 2.569 70 S HA 0.840 5.312 4.470 0.005 0.000 0.280 70 S C -0.347 174.253 174.600 -0.001 0.000 1.111 70 S CA -0.867 57.354 58.200 0.034 0.000 0.887 70 S CB 1.089 64.186 63.200 -0.173 0.000 1.095 70 S HN 0.492 nan 8.310 nan 0.000 0.476 71 I N -1.741 118.829 120.570 0.000 0.000 2.769 71 I HA 0.703 4.875 4.170 0.005 0.000 0.298 71 I C -3.009 173.026 176.117 -0.136 0.000 1.128 71 I CA -2.935 58.321 61.300 -0.074 0.000 1.031 71 I CB 2.542 40.491 38.000 -0.085 0.000 1.235 71 I HN 0.415 nan 8.210 nan 0.000 0.423 72 P HA 0.107 nan 4.420 nan 0.000 0.272 72 P C -0.761 176.329 177.300 -0.350 0.000 1.230 72 P CA 0.180 63.173 63.100 -0.178 0.000 0.788 72 P CB 0.843 32.458 31.700 -0.143 0.000 0.949 73 D N -0.672 119.599 120.400 -0.215 0.000 2.369 73 D HA 0.134 4.777 4.640 0.005 0.000 0.211 73 D C 1.286 177.544 176.300 -0.070 0.000 1.077 73 D CA 0.197 54.078 54.000 -0.198 0.000 0.842 73 D CB -0.668 40.202 40.800 0.116 0.000 0.947 73 D HN 0.625 nan 8.370 nan 0.000 0.509 74 G N 0.337 109.079 108.800 -0.097 0.000 2.176 74 G HA2 -0.247 3.716 3.960 0.005 0.000 0.252 74 G HA3 -0.247 3.716 3.960 0.005 0.000 0.252 74 G C -0.148 174.748 174.900 -0.006 0.000 1.024 74 G CA 0.521 45.595 45.100 -0.044 0.000 0.755 74 G HN 0.403 nan 8.290 nan 0.000 0.507 75 L N -0.450 120.766 121.223 -0.011 0.000 2.313 75 L HA 0.628 4.970 4.340 0.005 0.000 0.268 75 L C 1.188 178.044 176.870 -0.023 0.000 1.010 75 L CA -1.125 53.705 54.840 -0.017 0.000 0.814 75 L CB 1.533 43.570 42.059 -0.037 0.000 1.304 75 L HN 0.110 nan 8.230 nan 0.000 0.441 87 D N 0.354 120.719 120.400 -0.058 0.000 2.339 87 D HA 0.185 4.828 4.640 0.005 0.000 0.256 87 D C 0.785 177.084 176.300 -0.002 0.000 1.214 87 D CA 0.172 54.162 54.000 -0.018 0.000 0.877 87 D CB 1.235 42.025 40.800 -0.017 0.000 1.111 87 D HN 0.343 nan 8.370 nan 0.000 0.478 88 V N 5.985 125.925 119.914 0.045 0.000 2.252 88 V HA -0.187 3.936 4.120 0.005 0.000 0.249 88 V C -0.778 175.311 176.094 -0.009 0.000 1.056 88 V CA 1.728 64.074 62.300 0.076 0.000 1.022 88 V CB -1.313 30.616 31.823 0.176 0.000 0.641 88 V HN 0.674 nan 8.190 nan 0.000 0.445 89 P HA -0.130 nan 4.420 nan 0.000 0.216 89 P C 1.840 179.104 177.300 -0.060 0.000 1.153 89 P CA 1.887 64.954 63.100 -0.056 0.000 0.858 89 P CB -0.227 31.472 31.700 -0.001 0.000 0.789 90 T N -0.358 114.177 114.554 -0.032 0.000 2.746 90 T HA -0.121 4.232 4.350 0.005 0.000 0.267 90 T C 1.750 176.429 174.700 -0.036 0.000 1.039 90 T CA 0.891 62.975 62.100 -0.027 0.000 1.142 90 T CB -0.895 67.959 68.868 -0.024 0.000 0.866 90 T HN 0.044 nan 8.240 nan 0.000 0.444 91 L N 0.441 121.633 121.223 -0.052 0.000 1.994 91 L HA -0.145 4.198 4.340 0.005 0.000 0.208 91 L C 2.754 179.562 176.870 -0.103 0.000 1.071 91 L CA 1.420 56.217 54.840 -0.071 0.000 0.745 91 L CB -0.492 41.503 42.059 -0.107 0.000 0.892 91 L HN 0.397 nan 8.230 nan 0.000 0.431 92 C N -0.679 118.517 119.300 -0.173 0.000 2.401 92 C HA -0.248 4.214 4.460 0.005 0.000 0.276 92 C C 2.743 177.670 174.990 -0.104 0.000 1.233 92 C CA 1.179 59.948 59.018 -0.415 0.000 1.753 92 C CB -0.938 26.215 27.740 -0.978 0.000 2.029 92 C HN 0.583 nan 8.230 nan 0.000 0.478 93 Q N 0.246 120.011 119.800 -0.058 0.000 2.096 93 Q HA -0.211 4.132 4.340 0.005 0.000 0.204 93 Q C 2.393 178.427 176.000 0.056 0.000 0.982 93 Q CA 2.010 57.829 55.803 0.026 0.000 0.850 93 Q CB -0.227 28.517 28.738 0.010 0.000 0.901 93 Q HN 0.663 nan 8.270 nan 0.000 0.422 94 S N -1.051 114.680 115.700 0.052 0.000 2.387 94 S HA -0.074 4.398 4.470 0.005 0.000 0.226 94 S C 1.845 176.539 174.600 0.158 0.000 1.026 94 S CA 0.928 59.203 58.200 0.124 0.000 0.972 94 S CB -0.080 63.227 63.200 0.180 0.000 0.814 94 S HN 0.333 nan 8.310 nan 0.000 0.477 95 V N 2.277 122.166 119.914 -0.042 0.000 2.490 95 V HA -0.111 4.011 4.120 0.005 0.000 0.250 95 V C 2.460 178.575 176.094 0.034 0.000 1.061 95 V CA 1.747 63.865 62.300 -0.303 0.000 1.064 95 V CB -0.692 30.988 31.823 -0.238 0.000 0.670 95 V HN 0.457 nan 8.190 nan 0.000 0.461 96 R N 0.486 121.069 120.500 0.138 0.000 2.236 96 R HA -0.056 4.287 4.340 0.005 0.000 0.208 96 R C 1.975 178.321 176.300 0.077 0.000 1.036 96 R CA 1.199 57.374 56.100 0.125 0.000 1.001 96 R CB -0.037 30.341 30.300 0.130 0.000 0.896 96 R HN 0.677 nan 8.270 nan 0.000 0.464 97 K N -2.354 118.088 120.400 0.070 0.000 2.585 97 K HA 0.189 4.512 4.320 0.005 0.000 0.210 97 K C 0.810 177.429 176.600 0.032 0.000 1.504 97 K CA -0.236 56.079 56.287 0.045 0.000 1.029 97 K CB 0.389 32.916 32.500 0.045 0.000 1.332 97 K HN -0.098 nan 8.250 nan 0.000 0.569 98 N N 0.141 118.895 118.700 0.090 0.000 2.280 98 N HA 0.145 4.887 4.740 0.005 0.000 0.192 98 N C 0.271 175.761 175.510 -0.032 0.000 1.109 98 N CA 0.297 53.377 53.050 0.049 0.000 0.855 98 N CB 0.184 38.706 38.487 0.058 0.000 0.974 98 N HN 0.070 nan 8.380 nan 0.000 0.482 99 F N 0.634 120.339 119.950 -0.409 0.000 2.559 99 F HA 0.272 4.801 4.527 0.003 0.000 0.286 99 F C 2.085 177.405 175.800 -0.799 0.000 1.108 99 F CA -0.312 57.289 58.000 -0.664 0.000 1.436 99 F CB -0.318 38.071 39.000 -1.019 0.000 1.130 99 F HN -0.069 nan 8.300 nan 0.000 0.584 100 L N 0.476 121.320 121.223 -0.631 0.000 1.997 100 L HA -0.346 3.997 4.340 0.005 0.000 0.216 100 L C 2.589 179.485 176.870 0.044 0.000 1.074 100 L CA 1.989 56.707 54.840 -0.203 0.000 0.763 100 L CB -0.391 41.670 42.059 0.004 0.000 0.890 100 L HN 0.152 nan 8.230 nan 0.000 0.434 101 K N -0.186 120.215 120.400 0.001 0.000 1.978 101 K HA -0.172 4.150 4.320 0.005 0.000 0.214 101 K C -0.522 176.103 176.600 0.042 0.000 1.049 101 K CA 2.013 58.324 56.287 0.040 0.000 0.939 101 K CB -0.975 31.530 32.500 0.008 0.000 0.721 101 K HN 0.257 nan 8.250 nan 0.000 0.441 102 P HA -0.201 nan 4.420 nan 0.000 0.218 102 P C 1.203 178.527 177.300 0.040 0.000 1.148 102 P CA 1.312 64.399 63.100 -0.022 0.000 0.822 102 P CB -0.158 31.477 31.700 -0.108 0.000 0.784 103 Y N 0.751 121.029 120.300 -0.037 0.000 2.145 103 Y HA -0.205 4.347 4.550 0.003 0.000 0.286 103 Y C 2.531 178.428 175.900 -0.005 0.000 1.145 103 Y CA 1.630 59.756 58.100 0.043 0.000 1.148 103 Y CB -1.069 37.530 38.460 0.231 0.000 0.981 103 Y HN -0.045 nan 8.280 nan 0.000 0.507 104 C N 0.507 119.871 119.300 0.108 0.000 2.440 104 C HA -0.143 4.320 4.460 0.005 0.000 0.278 104 C C 2.544 177.553 174.990 0.033 0.000 1.295 104 C CA 1.292 60.316 59.018 0.009 0.000 1.738 104 C CB -1.061 26.872 27.740 0.322 0.000 1.987 104 C HN 0.610 nan 8.230 nan 0.000 0.492 105 E N 0.331 120.564 120.200 0.055 0.000 2.110 105 E HA -0.192 4.160 4.350 0.005 0.000 0.193 105 E C 2.183 178.784 176.600 0.002 0.000 0.988 105 E CA 0.784 57.218 56.400 0.056 0.000 0.804 105 E CB -0.240 29.481 29.700 0.035 0.000 0.745 105 E HN 0.509 nan 8.360 nan 0.000 0.458 106 L N 1.051 122.227 121.223 -0.078 0.000 2.046 106 L HA -0.171 4.172 4.340 0.005 0.000 0.208 106 L C 2.057 178.825 176.870 -0.170 0.000 1.077 106 L CA 1.504 56.277 54.840 -0.112 0.000 0.747 106 L CB -0.506 41.466 42.059 -0.145 0.000 0.896 106 L HN 0.250 nan 8.230 nan 0.000 0.432 107 L N -0.502 120.517 121.223 -0.340 0.000 2.017 107 L HA -0.228 4.115 4.340 0.005 0.000 0.208 107 L C 2.520 179.327 176.870 -0.104 0.000 1.073 107 L CA 1.796 56.388 54.840 -0.415 0.000 0.745 107 L CB -1.138 40.337 42.059 -0.973 0.000 0.894 107 L HN 0.250 nan 8.230 nan 0.000 0.432 108 T N -0.688 113.924 114.554 0.098 0.000 2.665 108 T HA -0.245 4.108 4.350 0.005 0.000 0.268 108 T C 2.084 176.914 174.700 0.215 0.000 1.035 108 T CA 1.375 63.643 62.100 0.279 0.000 1.151 108 T CB -0.267 68.783 68.868 0.303 0.000 0.862 108 T HN 0.235 nan 8.240 nan 0.000 0.438 109 R N 0.916 121.493 120.500 0.128 0.000 2.081 109 R HA -0.004 4.339 4.340 0.005 0.000 0.235 109 R C 2.415 178.768 176.300 0.087 0.000 1.131 109 R CA 1.241 57.412 56.100 0.118 0.000 0.960 109 R CB -0.711 29.630 30.300 0.068 0.000 0.856 109 R HN 0.419 nan 8.270 nan 0.000 0.436 110 L N 0.509 121.753 121.223 0.035 0.000 2.131 110 L HA -0.155 4.187 4.340 0.005 0.000 0.210 110 L C 1.946 178.822 176.870 0.011 0.000 1.092 110 L CA 1.563 56.428 54.840 0.041 0.000 0.759 110 L CB -0.473 41.594 42.059 0.014 0.000 0.903 110 L HN 0.324 nan 8.230 nan 0.000 0.435 111 N N -1.552 117.113 118.700 -0.058 0.000 2.459 111 N HA -0.105 4.637 4.740 0.005 0.000 0.181 111 N C 1.037 176.356 175.510 -0.318 0.000 1.046 111 N CA 0.346 53.285 53.050 -0.184 0.000 0.904 111 N CB 0.186 38.530 38.487 -0.239 0.000 0.964 111 N HN 0.377 nan 8.380 nan 0.000 0.444 112 H N -1.183 117.913 119.070 0.043 0.000 2.674 112 H HA 0.197 4.756 4.556 0.004 0.000 0.274 112 H C 0.068 175.412 175.328 0.027 0.000 1.121 112 H CA -0.089 55.979 56.048 0.033 0.000 1.132 112 H CB 0.449 30.230 29.762 0.032 0.000 1.606 112 H HN -0.016 nan 8.280 nan 0.000 0.558 113 S N 0.396 116.156 115.700 0.099 0.000 2.584 113 S HA 0.081 4.554 4.470 0.005 0.000 0.273 113 S C 1.498 176.125 174.600 0.045 0.000 1.311 113 S CA -0.123 58.120 58.200 0.073 0.000 1.034 113 S CB 1.529 64.767 63.200 0.064 0.000 0.939 113 S HN 0.331 nan 8.310 nan 0.000 0.513 114 T N 2.693 117.270 114.554 0.038 0.000 3.044 114 T HA 0.141 4.494 4.350 0.005 0.000 0.250 114 T C 1.126 175.830 174.700 0.007 0.000 1.081 114 T CA 0.380 62.493 62.100 0.022 0.000 1.040 114 T CB -0.402 68.481 68.868 0.025 0.000 0.962 114 T HN 0.659 nan 8.240 nan 0.000 0.506 115 N N 1.490 120.198 118.700 0.014 0.000 2.446 115 N HA 0.070 4.813 4.740 0.005 0.000 0.179 115 N C 0.597 176.091 175.510 -0.028 0.000 1.054 115 N CA 0.629 53.685 53.050 0.011 0.000 0.905 115 N CB 0.553 39.064 38.487 0.039 0.000 0.973 115 N HN 0.511 nan 8.380 nan 0.000 0.448 116 V N -2.130 117.746 119.914 -0.063 0.000 3.114 116 V HA 0.606 4.729 4.120 0.005 0.000 0.308 116 V C -2.768 173.213 176.094 -0.188 0.000 1.168 116 V CA -2.143 60.027 62.300 -0.217 0.000 1.015 116 V CB 2.353 34.041 31.823 -0.225 0.000 1.050 116 V HN -0.192 nan 8.190 nan 0.000 0.433 117 P HA 0.374 nan 4.420 nan 0.000 0.274 117 P C -2.752 174.573 177.300 0.043 0.000 1.237 117 P CA -1.378 61.644 63.100 -0.130 0.000 0.793 117 P CB 0.190 31.785 31.700 -0.175 0.000 0.977 118 P HA 0.002 nan 4.420 nan 0.000 0.269 118 P C -0.110 177.232 177.300 0.071 0.000 1.215 118 P CA 0.039 63.161 63.100 0.038 0.000 0.780 118 P CB 0.382 32.071 31.700 -0.019 0.000 0.898 119 V N 2.515 122.379 119.914 -0.083 0.000 2.585 119 V HA 0.032 4.155 4.120 0.005 0.000 0.296 119 V C 1.865 177.914 176.094 -0.075 0.000 1.035 119 V CA 1.195 63.337 62.300 -0.263 0.000 1.084 119 V CB 0.211 31.820 31.823 -0.355 0.000 0.953 119 V HN 0.835 nan 8.190 nan 0.000 0.483 120 T N -0.735 113.809 114.554 -0.016 0.000 2.971 120 T HA 0.215 4.567 4.350 0.005 0.000 0.252 120 T C 0.347 175.075 174.700 0.048 0.000 1.022 120 T CA 0.469 62.589 62.100 0.034 0.000 0.980 120 T CB 0.071 68.977 68.868 0.063 0.000 1.044 120 T HN 0.916 nan 8.240 nan 0.000 0.501 121 C N 0.198 119.521 119.300 0.039 0.000 3.306 121 C HA 0.817 5.280 4.460 0.005 0.000 0.335 121 C C -1.950 173.044 174.990 0.008 0.000 1.382 121 C CA -1.672 57.373 59.018 0.046 0.000 1.254 121 C CB 0.695 28.497 27.740 0.103 0.000 1.555 121 C HN 0.429 nan 8.230 nan 0.000 0.463 122 L N 1.049 122.279 121.223 0.012 0.000 2.408 122 L HA 0.793 5.136 4.340 0.005 0.000 0.268 122 L C -0.832 176.035 176.870 -0.004 0.000 0.986 122 L CA -0.673 54.170 54.840 0.005 0.000 0.820 122 L CB 1.972 44.053 42.059 0.036 0.000 1.303 122 L HN 0.619 nan 8.230 nan 0.000 0.411 123 V N 1.708 121.610 119.914 -0.020 0.000 2.325 123 V HA 0.411 4.534 4.120 0.005 0.000 0.280 123 V C -0.303 175.789 176.094 -0.005 0.000 1.016 123 V CA -0.185 62.105 62.300 -0.017 0.000 0.818 123 V CB 1.534 33.322 31.823 -0.058 0.000 1.019 123 V HN 0.832 nan 8.190 nan 0.000 0.434 124 S N 3.091 118.795 115.700 0.007 0.000 2.501 124 S HA 0.393 4.866 4.470 0.005 0.000 0.301 124 S C -0.511 174.121 174.600 0.052 0.000 1.096 124 S CA -0.654 57.532 58.200 -0.023 0.000 1.063 124 S CB 1.741 64.861 63.200 -0.134 0.000 1.042 124 S HN 0.790 nan 8.310 nan 0.000 0.494 125 D N 0.566 121.015 120.400 0.081 0.000 2.455 125 D HA -0.012 4.631 4.640 0.005 0.000 0.241 125 D C 1.075 177.440 176.300 0.108 0.000 1.138 125 D CA -0.123 53.991 54.000 0.190 0.000 0.877 125 D CB 1.014 41.975 40.800 0.269 0.000 1.187 125 D HN 0.541 nan 8.370 nan 0.000 0.451 126 C N 3.214 122.602 119.300 0.147 0.000 2.403 126 C HA -0.189 4.274 4.460 0.005 0.000 0.279 126 C C 2.779 177.825 174.990 0.093 0.000 1.269 126 C CA 0.457 59.554 59.018 0.132 0.000 1.774 126 C CB -0.906 27.014 27.740 0.301 0.000 1.993 126 C HN 0.772 nan 8.230 nan 0.000 0.496 127 C N 0.084 119.483 119.300 0.165 0.000 2.472 127 C HA 0.056 4.519 4.460 0.005 0.000 0.278 127 C C 1.469 176.530 174.990 0.119 0.000 1.447 127 C CA 0.452 59.569 59.018 0.166 0.000 1.773 127 C CB -1.136 26.755 27.740 0.251 0.000 1.793 127 C HN 0.555 nan 8.230 nan 0.000 0.544 128 M N 1.774 121.377 119.600 0.004 0.000 3.568 128 M HA 0.093 4.575 4.480 0.005 0.000 0.213 128 M C 1.619 177.604 176.300 -0.525 0.000 1.256 128 M CA 0.151 55.307 55.300 -0.239 0.000 1.418 128 M CB -0.731 31.668 32.600 -0.335 0.000 1.102 128 M HN 0.467 nan 8.290 nan 0.000 0.599 129 S N 0.249 115.763 115.700 -0.309 0.000 2.469 129 S HA -0.173 4.299 4.470 0.005 0.000 0.238 129 S C 1.557 175.996 174.600 -0.268 0.000 0.998 129 S CA 0.793 58.828 58.200 -0.275 0.000 0.957 129 S CB -1.001 62.065 63.200 -0.223 0.000 0.764 129 S HN 0.628 nan 8.310 nan 0.000 0.514 130 F N 3.403 123.281 119.950 -0.121 0.000 2.408 130 F HA 0.021 4.552 4.527 0.007 0.000 0.300 130 F C 2.201 177.939 175.800 -0.104 0.000 1.090 130 F CA 0.919 58.867 58.000 -0.087 0.000 1.427 130 F CB -1.938 37.029 39.000 -0.056 0.000 1.070 130 F HN 0.298 nan 8.300 nan 0.000 0.549 131 T N -1.309 112.747 114.554 -0.830 0.000 2.915 131 T HA -0.102 4.251 4.350 0.005 0.000 0.269 131 T C 1.864 176.474 174.700 -0.150 0.000 1.071 131 T CA 1.464 63.236 62.100 -0.546 0.000 1.132 131 T CB -0.984 67.498 68.868 -0.643 0.000 0.878 131 T HN 0.504 nan 8.240 nan 0.000 0.479 132 I N 1.147 121.639 120.570 -0.130 0.000 2.179 132 I HA -0.196 3.977 4.170 0.005 0.000 0.242 132 I C 3.077 179.214 176.117 0.032 0.000 1.088 132 I CA 1.680 62.957 61.300 -0.038 0.000 1.357 132 I CB -0.493 37.477 38.000 -0.049 0.000 1.051 132 I HN 0.341 nan 8.210 nan 0.000 0.409 133 Q N 1.039 120.874 119.800 0.059 0.000 2.050 133 Q HA -0.232 4.110 4.340 0.005 0.000 0.202 133 Q C 2.383 178.489 176.000 0.178 0.000 0.980 133 Q CA 1.963 57.833 55.803 0.110 0.000 0.840 133 Q CB -0.118 28.698 28.738 0.129 0.000 0.898 133 Q HN 0.537 nan 8.270 nan 0.000 0.424 134 A N 0.912 123.870 122.820 0.231 0.000 1.892 134 A HA -0.211 4.111 4.320 0.005 0.000 0.218 134 A C 2.292 180.075 177.584 0.332 0.000 1.188 134 A CA 1.993 54.238 52.037 0.346 0.000 0.631 134 A CB -1.089 18.162 19.000 0.418 0.000 0.822 134 A HN 0.576 nan 8.150 nan 0.000 0.447 135 A N -0.584 122.356 122.820 0.200 0.000 1.902 135 A HA -0.204 4.119 4.320 0.005 0.000 0.217 135 A C 2.061 179.746 177.584 0.167 0.000 1.181 135 A CA 1.883 54.017 52.037 0.162 0.000 0.623 135 A CB -0.547 18.505 19.000 0.087 0.000 0.818 135 A HN 0.706 nan 8.150 nan 0.000 0.443 136 E N -0.157 120.126 120.200 0.137 0.000 2.051 136 E HA -0.226 4.127 4.350 0.005 0.000 0.192 136 E C 1.911 178.579 176.600 0.113 0.000 0.991 136 E CA 1.375 57.836 56.400 0.103 0.000 0.799 136 E CB -0.144 29.601 29.700 0.075 0.000 0.748 136 E HN 0.752 nan 8.360 nan 0.000 0.449 137 E N -0.528 119.769 120.200 0.160 0.000 2.051 137 E HA -0.169 4.184 4.350 0.005 0.000 0.192 137 E C 1.554 178.158 176.600 0.007 0.000 0.991 137 E CA 1.132 57.587 56.400 0.091 0.000 0.799 137 E CB -0.109 29.678 29.700 0.144 0.000 0.748 137 E HN 0.293 nan 8.360 nan 0.000 0.449 138 F N 0.868 120.845 119.950 0.044 0.000 2.797 138 F HA 0.114 4.643 4.527 0.005 0.000 0.302 138 F C -0.027 175.783 175.800 0.016 0.000 1.130 138 F CA 0.243 58.258 58.000 0.025 0.000 1.387 138 F CB -0.134 38.877 39.000 0.019 0.000 1.107 138 F HN -0.156 nan 8.300 nan 0.000 0.577 139 E N 0.911 121.204 120.200 0.155 0.000 2.222 139 E HA -0.212 4.141 4.350 0.005 0.000 0.189 139 E C -1.033 175.626 176.600 0.099 0.000 1.415 139 E CA -0.063 56.394 56.400 0.095 0.000 0.689 139 E CB -1.264 28.466 29.700 0.051 0.000 1.107 139 E HN 0.078 nan 8.360 nan 0.000 0.350 140 L N 0.434 121.723 121.223 0.110 0.000 2.388 140 L HA 0.517 4.860 4.340 0.005 0.000 0.264 140 L C -2.246 174.662 176.870 0.064 0.000 0.998 140 L CA -2.323 52.565 54.840 0.081 0.000 0.817 140 L CB 1.404 43.509 42.059 0.078 0.000 1.338 140 L HN -0.112 nan 8.230 nan 0.000 0.414 141 P HA 0.255 nan 4.420 nan 0.000 0.271 141 P C -1.030 176.294 177.300 0.040 0.000 1.216 141 P CA -0.123 63.005 63.100 0.046 0.000 0.771 141 P CB 0.462 32.191 31.700 0.048 0.000 0.864 142 N N 2.818 121.538 118.700 0.034 0.000 2.540 142 N HA 0.249 4.992 4.740 0.005 0.000 0.275 142 N C -1.622 173.901 175.510 0.021 0.000 1.053 142 N CA -0.483 52.580 53.050 0.023 0.000 0.876 142 N CB 0.831 39.327 38.487 0.015 0.000 1.284 142 N HN -0.079 nan 8.380 nan 0.000 0.518 143 V N 4.447 124.376 119.914 0.024 0.000 2.432 143 V HA 0.401 4.524 4.120 0.005 0.000 0.275 143 V C 0.356 176.483 176.094 0.055 0.000 1.043 143 V CA -0.658 61.666 62.300 0.041 0.000 0.925 143 V CB 0.967 32.812 31.823 0.036 0.000 0.985 143 V HN 0.511 nan 8.190 nan 0.000 0.466 144 L N 4.898 126.161 121.223 0.066 0.000 2.334 144 L HA 0.470 4.813 4.340 0.005 0.000 0.277 144 L C -0.808 176.159 176.870 0.162 0.000 1.075 144 L CA -0.598 54.294 54.840 0.086 0.000 0.804 144 L CB 0.839 42.925 42.059 0.045 0.000 1.174 144 L HN 0.624 nan 8.230 nan 0.000 0.438 145 Y N 3.024 123.371 120.300 0.079 0.000 2.345 145 Y HA 0.379 4.932 4.550 0.004 0.000 0.331 145 Y C -0.956 175.037 175.900 0.155 0.000 0.959 145 Y CA -0.983 57.184 58.100 0.112 0.000 1.204 145 Y CB 1.144 39.657 38.460 0.088 0.000 1.135 145 Y HN 0.370 nan 8.280 nan 0.000 0.477 146 F N 5.409 125.044 119.950 -0.524 0.000 2.411 146 F HA 0.274 4.804 4.527 0.005 0.000 0.355 146 F C 1.150 176.548 175.800 -0.669 0.000 1.117 146 F CA -0.259 57.501 58.000 -0.400 0.000 1.139 146 F CB 1.312 40.147 39.000 -0.276 0.000 1.120 146 F HN 0.581 nan 8.300 nan 0.000 0.493 147 S N 1.751 116.939 115.700 -0.854 0.000 2.561 147 S HA 0.106 4.579 4.470 0.005 0.000 0.225 147 S C 0.686 175.068 174.600 -0.364 0.000 0.977 147 S CA 0.122 57.999 58.200 -0.538 0.000 0.926 147 S CB -0.332 62.562 63.200 -0.511 0.000 0.769 147 S HN 0.432 nan 8.310 nan 0.000 0.533 148 S N 1.637 116.876 115.700 -0.768 0.000 2.786 148 S HA 0.651 5.124 4.470 0.005 0.000 0.307 148 S C 0.244 174.359 174.600 -0.808 0.000 1.121 148 S CA -0.419 57.395 58.200 -0.645 0.000 0.975 148 S CB 1.407 64.290 63.200 -0.529 0.000 1.220 148 S HN 0.656 nan 8.310 nan 0.000 0.550 149 S N 0.694 115.495 115.700 -1.499 0.000 2.580 149 S HA 0.333 4.806 4.470 0.005 0.000 0.266 149 S C 1.275 175.570 174.600 -0.510 0.000 1.354 149 S CA -0.131 57.240 58.200 -1.382 0.000 1.008 149 S CB 0.277 62.475 63.200 -1.671 0.000 0.898 149 S HN 0.846 nan 8.310 nan 0.000 0.555 150 A N 0.331 122.913 122.820 -0.396 0.000 1.933 150 A HA -0.066 4.257 4.320 0.005 0.000 0.218 150 A C 2.472 179.848 177.584 -0.347 0.000 1.175 150 A CA 1.436 53.295 52.037 -0.297 0.000 0.628 150 A CB -1.521 17.354 19.000 -0.209 0.000 0.814 150 A HN 1.040 nan 8.150 nan 0.000 0.444 151 C N -0.694 118.357 119.300 -0.415 0.000 2.432 151 C HA -0.071 4.392 4.460 0.005 0.000 0.277 151 C C 3.105 177.914 174.990 -0.302 0.000 1.249 151 C CA 1.667 60.455 59.018 -0.384 0.000 1.725 151 C CB -1.276 26.165 27.740 -0.498 0.000 2.028 151 C HN 0.567 nan 8.230 nan 0.000 0.477 152 S N 0.570 116.105 115.700 -0.276 0.000 2.370 152 S HA -0.189 4.283 4.470 0.005 0.000 0.226 152 S C 1.601 176.068 174.600 -0.221 0.000 1.033 152 S CA 1.681 59.789 58.200 -0.152 0.000 1.011 152 S CB -0.562 62.603 63.200 -0.058 0.000 0.852 152 S HN 0.633 nan 8.310 nan 0.000 0.457 153 L N 1.573 122.536 121.223 -0.433 0.000 2.046 153 L HA 0.001 4.344 4.340 0.005 0.000 0.208 153 L C 2.043 178.592 176.870 -0.535 0.000 1.077 153 L CA 1.473 55.760 54.840 -0.921 0.000 0.747 153 L CB -0.822 40.526 42.059 -1.185 0.000 0.896 153 L HN 0.289 nan 8.230 nan 0.000 0.432 154 L N -0.111 120.893 121.223 -0.364 0.000 2.083 154 L HA -0.204 4.139 4.340 0.005 0.000 0.209 154 L C 2.133 178.949 176.870 -0.090 0.000 1.083 154 L CA 1.702 56.421 54.840 -0.201 0.000 0.752 154 L CB -1.005 40.948 42.059 -0.176 0.000 0.899 154 L HN 0.356 nan 8.230 nan 0.000 0.433 155 N N -0.693 117.912 118.700 -0.159 0.000 2.058 155 N HA -0.150 4.593 4.740 0.005 0.000 0.191 155 N C 1.884 177.187 175.510 -0.345 0.000 1.037 155 N CA 1.776 54.790 53.050 -0.061 0.000 0.848 155 N CB -0.704 37.761 38.487 -0.036 0.000 1.021 155 N HN 0.229 nan 8.380 nan 0.000 0.422 156 V N 1.157 120.635 119.914 -0.727 0.000 2.332 156 V HA -0.209 3.914 4.120 0.005 0.000 0.248 156 V C 2.085 177.830 176.094 -0.583 0.000 1.055 156 V CA 1.256 62.873 62.300 -1.139 0.000 1.038 156 V CB -0.454 30.979 31.823 -0.650 0.000 0.651 156 V HN 0.336 nan 8.190 nan 0.000 0.450 157 M N -0.911 118.450 119.600 -0.400 0.000 2.549 157 M HA -0.057 4.425 4.480 0.005 0.000 0.260 157 M C 1.528 177.595 176.300 -0.390 0.000 1.076 157 M CA 1.449 56.529 55.300 -0.366 0.000 1.090 157 M CB -1.059 31.283 32.600 -0.430 0.000 1.418 157 M HN 0.478 nan 8.290 nan 0.000 0.486 158 H N -2.502 116.571 119.070 0.006 0.000 2.893 158 H HA 0.232 4.790 4.556 0.005 0.000 0.270 158 H C 1.729 177.378 175.328 0.535 0.000 1.095 158 H CA -0.236 55.927 56.048 0.192 0.000 1.186 158 H CB 0.100 29.947 29.762 0.141 0.000 1.562 158 H HN 0.341 nan 8.280 nan 0.000 0.536 159 F N 1.447 121.642 119.950 0.408 0.000 2.120 159 F HA -0.271 4.258 4.527 0.004 0.000 0.300 159 F C 2.847 178.867 175.800 0.366 0.000 1.095 159 F CA 0.855 59.105 58.000 0.416 0.000 1.249 159 F CB 0.131 39.258 39.000 0.213 0.000 0.995 159 F HN 0.127 nan 8.300 nan 0.000 0.480 160 R N 1.027 121.781 120.500 0.424 0.000 2.117 160 R HA -0.206 4.137 4.340 0.005 0.000 0.243 160 R C 2.351 178.773 176.300 0.203 0.000 1.143 160 R CA 1.946 58.190 56.100 0.240 0.000 0.968 160 R CB -0.378 30.004 30.300 0.136 0.000 0.863 160 R HN 0.332 nan 8.270 nan 0.000 0.444 161 S N -0.404 115.436 115.700 0.234 0.000 2.383 161 S HA -0.118 4.355 4.470 0.005 0.000 0.227 161 S C 1.841 176.454 174.600 0.022 0.000 1.026 161 S CA 0.921 59.184 58.200 0.105 0.000 0.981 161 S CB -0.597 62.702 63.200 0.164 0.000 0.818 161 S HN 0.356 nan 8.310 nan 0.000 0.472 162 F N 1.917 121.976 119.950 0.182 0.000 2.161 162 F HA -0.054 4.477 4.527 0.005 0.000 0.300 162 F C 2.537 178.301 175.800 -0.060 0.000 1.089 162 F CA 1.101 59.155 58.000 0.091 0.000 1.282 162 F CB -0.604 38.476 39.000 0.132 0.000 1.010 162 F HN 0.096 nan 8.300 nan 0.000 0.485 163 V N -0.240 119.765 119.914 0.152 0.000 2.323 163 V HA -0.221 3.902 4.120 0.005 0.000 0.244 163 V C 1.984 178.064 176.094 -0.023 0.000 1.041 163 V CA 1.846 64.164 62.300 0.030 0.000 1.025 163 V CB -0.643 31.205 31.823 0.042 0.000 0.656 163 V HN 0.286 nan 8.190 nan 0.000 0.451 164 E N 0.141 120.328 120.200 -0.022 0.000 2.204 164 E HA -0.175 4.178 4.350 0.005 0.000 0.195 164 E C 2.191 178.720 176.600 -0.118 0.000 0.990 164 E CA 0.796 57.160 56.400 -0.060 0.000 0.821 164 E CB -0.158 29.513 29.700 -0.048 0.000 0.750 164 E HN 0.528 nan 8.360 nan 0.000 0.477 165 R N -0.370 120.023 120.500 -0.178 0.000 2.310 165 R HA 0.063 4.406 4.340 0.005 0.000 0.202 165 R C 1.090 177.272 176.300 -0.196 0.000 0.933 165 R CA 0.483 56.423 56.100 -0.267 0.000 1.054 165 R CB 0.380 30.376 30.300 -0.507 0.000 0.985 165 R HN 0.233 nan 8.270 nan 0.000 0.489 166 G N 1.000 109.718 108.800 -0.136 0.000 2.143 166 G HA2 -0.277 3.685 3.960 0.005 0.000 0.248 166 G HA3 -0.277 3.685 3.960 0.005 0.000 0.248 166 G C 0.674 175.495 174.900 -0.131 0.000 0.991 166 G CA 0.287 45.319 45.100 -0.113 0.000 0.689 166 G HN 0.325 nan 8.290 nan 0.000 0.522 167 I N 0.163 120.646 120.570 -0.145 0.000 2.339 167 I HA 0.230 4.402 4.170 0.005 0.000 0.245 167 I C 1.632 177.486 176.117 -0.438 0.000 1.096 167 I CA 1.366 62.562 61.300 -0.174 0.000 1.408 167 I CB -0.053 37.941 38.000 -0.010 0.000 1.092 167 I HN 0.504 nan 8.210 nan 0.000 0.423 168 I N -1.497 118.855 120.570 -0.363 0.000 2.785 168 I HA 0.539 4.712 4.170 0.005 0.000 0.302 168 I C -2.776 173.185 176.117 -0.260 0.000 1.069 168 I CA -2.396 58.585 61.300 -0.532 0.000 1.045 168 I CB 2.042 39.734 38.000 -0.514 0.000 1.236 168 I HN -0.265 nan 8.210 nan 0.000 0.429 169 P HA 0.203 nan 4.420 nan 0.000 0.274 169 P C -0.817 176.285 177.300 -0.329 0.000 1.237 169 P CA 0.074 63.006 63.100 -0.280 0.000 0.793 169 P CB 0.474 32.109 31.700 -0.108 0.000 0.977 170 F N 0.742 120.572 119.950 -0.200 0.000 2.490 170 F HA 0.120 4.649 4.527 0.004 0.000 0.336 170 F C 2.342 178.118 175.800 -0.040 0.000 1.178 170 F CA 0.129 58.034 58.000 -0.157 0.000 1.301 170 F CB 0.175 38.968 39.000 -0.346 0.000 1.175 170 F HN 0.374 nan 8.300 nan 0.000 0.593 171 K N -0.089 120.427 120.400 0.193 0.000 2.097 171 K HA -0.152 4.170 4.320 0.005 0.000 0.206 171 K C -0.502 176.185 176.600 0.145 0.000 1.049 171 K CA 1.896 58.259 56.287 0.128 0.000 0.933 171 K CB -0.077 32.487 32.500 0.107 0.000 0.717 171 K HN 0.889 nan 8.250 nan 0.000 0.442 172 D N -3.445 117.082 120.400 0.212 0.000 2.713 172 D HA 0.030 4.673 4.640 0.005 0.000 0.306 172 D C -0.315 176.146 176.300 0.269 0.000 1.299 172 D CA -0.730 53.382 54.000 0.187 0.000 0.823 172 D CB 0.328 41.193 40.800 0.108 0.000 1.353 172 D HN -0.108 nan 8.370 nan 0.000 0.447 173 E N -0.399 119.887 120.200 0.144 0.000 2.401 173 E HA -0.127 4.226 4.350 0.005 0.000 0.199 173 E C 1.317 177.802 176.600 -0.193 0.000 1.023 173 E CA 1.145 57.540 56.400 -0.009 0.000 0.859 173 E CB -0.167 29.498 29.700 -0.058 0.000 0.780 173 E HN 0.480 nan 8.360 nan 0.000 0.523 174 S N 0.657 116.324 115.700 -0.055 0.000 2.500 174 S HA -0.206 4.267 4.470 0.005 0.000 0.239 174 S C 1.942 176.458 174.600 -0.140 0.000 0.989 174 S CA 0.789 58.935 58.200 -0.091 0.000 0.951 174 S CB -0.650 62.543 63.200 -0.012 0.000 0.759 174 S HN 0.570 nan 8.310 nan 0.000 0.523 175 Y N 1.208 121.402 120.300 -0.177 0.000 2.421 175 Y HA 0.235 4.787 4.550 0.004 0.000 0.292 175 Y C 1.638 177.336 175.900 -0.337 0.000 1.136 175 Y CA 0.324 58.223 58.100 -0.336 0.000 1.255 175 Y CB -0.657 37.319 38.460 -0.807 0.000 0.991 175 Y HN 0.222 nan 8.280 nan 0.000 0.552 176 L N 0.596 121.222 121.223 -0.995 0.000 2.395 176 L HA -0.024 4.319 4.340 0.005 0.000 0.218 176 L C 1.812 178.473 176.870 -0.348 0.000 1.130 176 L CA 1.575 55.970 54.840 -0.742 0.000 0.826 176 L CB -0.355 41.255 42.059 -0.749 0.000 0.941 176 L HN 0.558 nan 8.230 nan 0.000 0.451 177 T N -5.732 108.666 114.554 -0.260 0.000 3.087 177 T HA 0.047 4.400 4.350 0.005 0.000 0.283 177 T C 0.984 175.626 174.700 -0.097 0.000 0.956 177 T CA -0.079 61.929 62.100 -0.153 0.000 0.894 177 T CB -0.503 68.286 68.868 -0.132 0.000 1.160 177 T HN 0.432 nan 8.240 nan 0.000 0.532 178 N N 0.995 119.644 118.700 -0.085 0.000 2.336 178 N HA 0.344 5.087 4.740 0.005 0.000 0.189 178 N C 1.581 177.080 175.510 -0.019 0.000 1.113 178 N CA 0.082 53.110 53.050 -0.037 0.000 0.858 178 N CB 0.017 38.497 38.487 -0.011 0.000 0.970 178 N HN 0.453 nan 8.380 nan 0.000 0.471 179 G N 0.517 109.298 108.800 -0.032 0.000 2.157 179 G HA2 -0.361 3.601 3.960 0.005 0.000 0.248 179 G HA3 -0.361 3.601 3.960 0.005 0.000 0.248 179 G C 0.942 175.852 174.900 0.016 0.000 0.979 179 G CA 0.109 45.202 45.100 -0.012 0.000 0.650 179 G HN 0.492 nan 8.290 nan 0.000 0.529 180 C N 0.133 119.448 119.300 0.026 0.000 2.413 180 C HA 0.147 4.610 4.460 0.005 0.000 0.277 180 C C 2.843 177.891 174.990 0.097 0.000 1.265 180 C CA 1.706 60.775 59.018 0.086 0.000 1.752 180 C CB -1.035 26.765 27.740 0.099 0.000 1.998 180 C HN 0.563 nan 8.230 nan 0.000 0.489 181 L N 0.322 121.567 121.223 0.036 0.000 2.376 181 L HA -0.046 4.296 4.340 0.005 0.000 0.219 181 L C 2.418 179.306 176.870 0.030 0.000 1.133 181 L CA 1.243 56.106 54.840 0.040 0.000 0.816 181 L CB -0.598 41.454 42.059 -0.012 0.000 0.933 181 L HN 0.471 nan 8.230 nan 0.000 0.449 182 E N -0.857 119.357 120.200 0.023 0.000 2.371 182 E HA -0.014 4.339 4.350 0.005 0.000 0.194 182 E C 0.482 177.104 176.600 0.036 0.000 1.012 182 E CA 0.003 56.409 56.400 0.010 0.000 0.860 182 E CB 0.141 29.841 29.700 0.000 0.000 0.811 182 E HN 0.305 nan 8.360 nan 0.000 0.502 183 T N 2.213 116.814 114.554 0.078 0.000 2.933 183 T HA -0.064 4.289 4.350 0.005 0.000 0.306 183 T C 0.171 174.937 174.700 0.109 0.000 1.045 183 T CA 0.454 62.620 62.100 0.110 0.000 1.143 183 T CB 0.625 69.595 68.868 0.170 0.000 1.003 183 T HN 0.028 nan 8.240 nan 0.000 0.540 184 K N 2.411 122.867 120.400 0.095 0.000 2.218 184 K HA 0.327 4.650 4.320 0.005 0.000 0.276 184 K C -0.832 175.823 176.600 0.091 0.000 1.022 184 K CA -0.585 55.745 56.287 0.070 0.000 0.946 184 K CB 0.587 33.114 32.500 0.044 0.000 1.000 184 K HN 0.313 nan 8.250 nan 0.000 0.468 185 V N 5.387 125.297 119.914 -0.006 0.000 2.288 185 V HA 0.072 4.195 4.120 0.005 0.000 0.266 185 V C -0.380 175.533 176.094 -0.301 0.000 1.048 185 V CA -0.424 61.705 62.300 -0.284 0.000 0.842 185 V CB 0.637 32.213 31.823 -0.410 0.000 1.064 185 V HN 0.911 nan 8.190 nan 0.000 0.472 186 D N 1.990 122.308 120.400 -0.138 0.000 2.501 186 D HA 0.004 4.647 4.640 0.005 0.000 0.224 186 D C 0.769 177.048 176.300 -0.036 0.000 1.202 186 D CA -0.461 53.487 54.000 -0.086 0.000 0.829 186 D CB -0.061 40.746 40.800 0.011 0.000 1.023 186 D HN 0.665 nan 8.370 nan 0.000 0.499 187 W N 0.250 121.477 121.300 -0.122 0.000 3.132 187 W HA 0.493 5.155 4.660 0.004 0.000 0.364 187 W C -0.593 175.787 176.519 -0.231 0.000 1.129 187 W CA -0.951 56.299 57.345 -0.157 0.000 1.815 187 W CB -0.074 29.284 29.460 -0.170 0.000 1.099 187 W HN -0.243 nan 8.180 nan 0.000 0.605 188 I N 3.552 123.766 120.570 -0.593 0.000 2.371 188 I HA 0.305 4.477 4.170 0.005 0.000 0.282 188 I C -2.058 173.853 176.117 -0.343 0.000 1.031 188 I CA -2.090 58.852 61.300 -0.595 0.000 1.180 188 I CB 0.993 38.496 38.000 -0.828 0.000 1.336 188 I HN -0.398 nan 8.210 nan 0.000 0.467 189 P HA 0.073 nan 4.420 nan 0.000 0.265 189 P C 0.946 178.159 177.300 -0.145 0.000 1.187 189 P CA 0.774 63.794 63.100 -0.133 0.000 0.766 189 P CB 0.709 32.362 31.700 -0.077 0.000 0.820 190 G N 1.633 110.361 108.800 -0.121 0.000 2.317 190 G HA2 -0.220 3.743 3.960 0.005 0.000 0.227 190 G HA3 -0.220 3.743 3.960 0.005 0.000 0.227 190 G C -0.098 174.713 174.900 -0.149 0.000 1.042 190 G CA -0.414 44.618 45.100 -0.114 0.000 0.623 190 G HN 0.480 nan 8.290 nan 0.000 0.509 191 L N 1.198 122.287 121.223 -0.224 0.000 2.290 191 L HA 0.424 4.766 4.340 0.005 0.000 0.284 191 L C 1.519 178.278 176.870 -0.185 0.000 1.078 191 L CA -0.437 54.223 54.840 -0.300 0.000 0.815 191 L CB 1.365 43.163 42.059 -0.435 0.000 1.162 191 L HN 0.179 nan 8.230 nan 0.000 0.435 192 K N 1.819 122.133 120.400 -0.143 0.000 2.102 192 K HA 0.125 4.447 4.320 0.005 0.000 0.206 192 K C 0.255 176.831 176.600 -0.041 0.000 1.031 192 K CA 0.647 56.880 56.287 -0.090 0.000 0.962 192 K CB 0.306 32.743 32.500 -0.105 0.000 0.811 192 K HN 0.540 nan 8.250 nan 0.000 0.453 193 N N 0.756 119.457 118.700 0.001 0.000 2.818 193 N HA 0.179 4.922 4.740 0.005 0.000 0.301 193 N C -1.363 174.190 175.510 0.072 0.000 1.821 193 N CA -0.088 52.964 53.050 0.003 0.000 0.930 193 N CB 0.507 38.954 38.487 -0.067 0.000 1.263 193 N HN -0.052 nan 8.380 nan 0.000 0.487 194 F N 0.901 120.762 119.950 -0.148 0.000 2.422 194 F HA 0.467 4.996 4.527 0.004 0.000 0.333 194 F C 0.960 176.708 175.800 -0.086 0.000 1.095 194 F CA -0.568 57.358 58.000 -0.123 0.000 1.038 194 F CB 1.283 40.207 39.000 -0.126 0.000 1.156 194 F HN -0.127 nan 8.300 nan 0.000 0.483 195 R N 2.965 123.412 120.500 -0.089 0.000 2.873 195 R HA 0.463 4.806 4.340 0.005 0.000 0.264 195 R C 0.883 177.200 176.300 0.029 0.000 1.026 195 R CA -0.959 55.126 56.100 -0.024 0.000 1.002 195 R CB 1.335 31.589 30.300 -0.076 0.000 1.174 195 R HN 0.637 nan 8.270 nan 0.000 0.488 196 L N 1.326 122.612 121.223 0.105 0.000 2.127 196 L HA -0.224 4.119 4.340 0.005 0.000 0.211 196 L C 2.469 179.372 176.870 0.054 0.000 1.089 196 L CA 1.519 56.453 54.840 0.156 0.000 0.757 196 L CB -0.335 41.871 42.059 0.246 0.000 0.899 196 L HN 0.640 nan 8.230 nan 0.000 0.434 197 K N 0.054 120.452 120.400 -0.002 0.000 2.152 197 K HA -0.202 4.121 4.320 0.005 0.000 0.206 197 K C 1.216 177.747 176.600 -0.115 0.000 1.048 197 K CA 1.604 57.857 56.287 -0.057 0.000 0.933 197 K CB 0.042 32.497 32.500 -0.076 0.000 0.721 197 K HN 0.375 nan 8.250 nan 0.000 0.447 198 D N 0.569 120.854 120.400 -0.191 0.000 2.348 198 D HA -0.015 4.628 4.640 0.005 0.000 0.211 198 D C 0.631 176.897 176.300 -0.057 0.000 0.998 198 D CA 0.214 54.012 54.000 -0.337 0.000 0.873 198 D CB 0.253 40.442 40.800 -1.018 0.000 0.925 198 D HN 0.122 nan 8.370 nan 0.000 0.524 199 I N 1.726 122.339 120.570 0.072 0.000 2.696 199 I HA -0.049 4.124 4.170 0.005 0.000 0.284 199 I C 0.944 177.079 176.117 0.029 0.000 1.129 199 I CA -0.542 60.853 61.300 0.158 0.000 1.410 199 I CB 0.695 38.738 38.000 0.071 0.000 1.399 199 I HN -0.286 nan 8.210 nan 0.000 0.579 200 V N 6.250 126.202 119.914 0.062 0.000 2.539 200 V HA -0.151 3.972 4.120 0.005 0.000 0.294 200 V C 1.425 177.398 176.094 -0.202 0.000 0.994 200 V CA 0.167 62.419 62.300 -0.080 0.000 1.169 200 V CB -0.588 31.258 31.823 0.038 0.000 0.898 200 V HN 0.888 nan 8.190 nan 0.000 0.471 201 D N 4.062 124.238 120.400 -0.374 0.000 2.417 201 D HA -0.210 4.433 4.640 0.005 0.000 0.240 201 D C 1.146 177.242 176.300 -0.340 0.000 1.062 201 D CA 0.801 54.597 54.000 -0.341 0.000 0.959 201 D CB -0.445 40.179 40.800 -0.292 0.000 0.877 201 D HN 0.619 nan 8.370 nan 0.000 0.528 202 F N 0.453 120.283 119.950 -0.201 0.000 2.604 202 F HA 0.056 4.586 4.527 0.005 0.000 0.298 202 F C 2.186 177.754 175.800 -0.387 0.000 1.131 202 F CA 0.113 57.980 58.000 -0.222 0.000 1.457 202 F CB -0.302 38.610 39.000 -0.146 0.000 1.095 202 F HN 0.061 nan 8.300 nan 0.000 0.574 203 I N -1.351 118.977 120.570 -0.402 0.000 2.928 203 I HA -0.046 4.127 4.170 0.005 0.000 0.266 203 I C 0.730 176.747 176.117 -0.168 0.000 1.234 203 I CA 0.554 61.579 61.300 -0.460 0.000 1.483 203 I CB -0.435 37.170 38.000 -0.657 0.000 1.097 203 I HN -0.161 nan 8.210 nan 0.000 0.455 204 R N 2.129 122.598 120.500 -0.051 0.000 2.853 204 R HA 0.279 4.622 4.340 0.005 0.000 0.238 204 R C -0.233 176.115 176.300 0.080 0.000 1.538 204 R CA 0.208 56.345 56.100 0.063 0.000 1.166 204 R CB -0.155 30.207 30.300 0.105 0.000 1.201 204 R HN 0.332 nan 8.270 nan 0.000 0.606 205 T N -1.026 113.553 114.554 0.041 0.000 2.889 205 T HA 0.186 4.539 4.350 0.005 0.000 0.315 205 T C 0.692 175.431 174.700 0.064 0.000 1.291 205 T CA -0.660 61.482 62.100 0.069 0.000 1.028 205 T CB 1.582 70.470 68.868 0.034 0.000 1.235 205 T HN 0.420 nan 8.240 nan 0.000 0.491 206 T N 0.197 114.816 114.554 0.108 0.000 3.054 206 T HA 0.299 4.652 4.350 0.005 0.000 0.255 206 T C 0.422 175.155 174.700 0.055 0.000 1.035 206 T CA -0.276 61.887 62.100 0.105 0.000 0.941 206 T CB -0.186 68.779 68.868 0.161 0.000 1.026 206 T HN 0.422 nan 8.240 nan 0.000 0.533 207 N N 3.034 121.759 118.700 0.042 0.000 2.426 207 N HA 0.324 5.067 4.740 0.005 0.000 0.257 207 N C -1.666 173.850 175.510 0.010 0.000 1.002 207 N CA -2.575 50.492 53.050 0.030 0.000 0.942 207 N CB 2.019 40.529 38.487 0.038 0.000 1.112 207 N HN -0.039 nan 8.380 nan 0.000 0.499 208 P HA -0.007 nan 4.420 nan 0.000 0.230 208 P C -0.289 177.016 177.300 0.008 0.000 1.158 208 P CA 0.806 63.905 63.100 -0.002 0.000 0.769 208 P CB 0.494 32.193 31.700 -0.002 0.000 0.807 209 N N 0.353 119.062 118.700 0.016 0.000 2.275 209 N HA 0.045 4.787 4.740 0.005 0.000 0.236 209 N C -0.236 175.290 175.510 0.027 0.000 1.154 209 N CA -0.173 52.890 53.050 0.021 0.000 0.866 209 N CB -0.051 38.448 38.487 0.021 0.000 1.093 209 N HN 0.174 nan 8.380 nan 0.000 0.515 210 D N 0.648 121.064 120.400 0.026 0.000 2.487 210 D HA 0.013 4.656 4.640 0.005 0.000 0.243 210 D C 1.586 177.909 176.300 0.038 0.000 1.154 210 D CA 0.058 54.079 54.000 0.034 0.000 0.876 210 D CB 0.757 41.577 40.800 0.033 0.000 1.161 210 D HN 0.064 nan 8.370 nan 0.000 0.478 211 I N 3.269 123.859 120.570 0.032 0.000 2.118 211 I HA -0.338 3.835 4.170 0.005 0.000 0.241 211 I C 2.071 178.202 176.117 0.022 0.000 1.070 211 I CA 0.893 62.208 61.300 0.025 0.000 1.327 211 I CB -0.243 37.755 38.000 -0.003 0.000 1.034 211 I HN 0.640 nan 8.210 nan 0.000 0.405 212 M N -0.180 119.405 119.600 -0.024 0.000 2.086 212 M HA -0.202 4.281 4.480 0.005 0.000 0.261 212 M C 2.348 178.721 176.300 0.123 0.000 1.067 212 M CA 1.653 56.895 55.300 -0.097 0.000 1.116 212 M CB -1.395 31.042 32.600 -0.272 0.000 1.348 212 M HN 0.285 nan 8.290 nan 0.000 0.407 213 L N 0.286 121.572 121.223 0.105 0.000 2.012 213 L HA -0.218 4.125 4.340 0.005 0.000 0.210 213 L C 2.091 179.075 176.870 0.191 0.000 1.073 213 L CA 2.155 57.062 54.840 0.111 0.000 0.748 213 L CB -0.858 41.193 42.059 -0.014 0.000 0.891 213 L HN 0.222 nan 8.230 nan 0.000 0.431 214 E N -0.538 119.737 120.200 0.126 0.000 2.106 214 E HA -0.233 4.120 4.350 0.005 0.000 0.192 214 E C 1.831 178.496 176.600 0.107 0.000 0.984 214 E CA 1.106 57.570 56.400 0.106 0.000 0.806 214 E CB -0.526 29.216 29.700 0.070 0.000 0.750 214 E HN 0.510 nan 8.360 nan 0.000 0.458 215 F N -0.299 119.612 119.950 -0.065 0.000 2.069 215 F HA -0.212 4.319 4.527 0.007 0.000 0.298 215 F C 1.701 177.366 175.800 -0.225 0.000 1.113 215 F CA 1.432 59.306 58.000 -0.209 0.000 1.214 215 F CB -0.267 38.487 39.000 -0.411 0.000 0.978 215 F HN 0.005 nan 8.300 nan 0.000 0.474 216 F N 0.238 120.308 119.950 0.199 0.000 2.325 216 F HA -0.073 4.458 4.527 0.005 0.000 0.299 216 F C 2.269 178.121 175.800 0.087 0.000 1.090 216 F CA 0.969 59.061 58.000 0.154 0.000 1.392 216 F CB -0.685 38.576 39.000 0.435 0.000 1.053 216 F HN -0.020 nan 8.300 nan 0.000 0.521 217 I N -0.218 120.527 120.570 0.291 0.000 2.315 217 I HA -0.257 3.916 4.170 0.005 0.000 0.248 217 I C 2.497 178.634 176.117 0.034 0.000 1.117 217 I CA 1.389 62.799 61.300 0.184 0.000 1.404 217 I CB -0.361 37.742 38.000 0.172 0.000 1.071 217 I HN 0.179 nan 8.210 nan 0.000 0.419 218 E N 0.919 121.090 120.200 -0.048 0.000 2.077 218 E HA -0.188 4.165 4.350 0.005 0.000 0.193 218 E C 2.294 178.792 176.600 -0.171 0.000 0.989 218 E CA 1.382 57.709 56.400 -0.122 0.000 0.800 218 E CB 0.165 29.753 29.700 -0.185 0.000 0.746 218 E HN 0.233 nan 8.360 nan 0.000 0.452 219 V N 1.362 121.122 119.914 -0.255 0.000 2.287 219 V HA -0.294 3.829 4.120 0.005 0.000 0.248 219 V C 2.512 178.539 176.094 -0.110 0.000 1.053 219 V CA 1.947 64.114 62.300 -0.222 0.000 1.027 219 V CB -0.875 30.817 31.823 -0.219 0.000 0.646 219 V HN 0.483 nan 8.190 nan 0.000 0.447 220 A N -0.302 122.478 122.820 -0.067 0.000 1.908 220 A HA -0.267 4.056 4.320 0.005 0.000 0.218 220 A C 1.989 179.521 177.584 -0.087 0.000 1.181 220 A CA 2.062 54.046 52.037 -0.089 0.000 0.627 220 A CB -0.651 18.299 19.000 -0.084 0.000 0.818 220 A HN 0.547 nan 8.150 nan 0.000 0.445 221 D N -0.595 119.767 120.400 -0.064 0.000 2.218 221 D HA -0.086 4.557 4.640 0.005 0.000 0.204 221 D C 1.962 178.226 176.300 -0.061 0.000 0.976 221 D CA 0.843 54.810 54.000 -0.055 0.000 0.853 221 D CB -0.266 40.511 40.800 -0.038 0.000 0.939 221 D HN 0.456 nan 8.370 nan 0.000 0.481 222 R N -0.017 120.440 120.500 -0.073 0.000 2.307 222 R HA 0.082 4.425 4.340 0.005 0.000 0.199 222 R C 0.215 176.475 176.300 -0.066 0.000 1.000 222 R CA 0.029 56.088 56.100 -0.067 0.000 1.023 222 R CB 0.540 30.791 30.300 -0.082 0.000 0.908 222 R HN -0.018 nan 8.270 nan 0.000 0.473 223 V N 2.530 122.397 119.914 -0.078 0.000 2.481 223 V HA 0.150 4.273 4.120 0.005 0.000 0.286 223 V C -0.221 175.828 176.094 -0.075 0.000 1.042 223 V CA -0.714 61.538 62.300 -0.080 0.000 0.928 223 V CB 1.383 33.141 31.823 -0.108 0.000 0.986 223 V HN 0.404 nan 8.190 nan 0.000 0.462 224 N N 2.730 121.393 118.700 -0.062 0.000 3.278 224 N HA 0.326 5.069 4.740 0.005 0.000 0.307 224 N C 0.495 175.974 175.510 -0.052 0.000 1.551 224 N CA -0.985 52.032 53.050 -0.055 0.000 0.794 224 N CB 0.864 39.327 38.487 -0.040 0.000 1.770 224 N HN 0.281 nan 8.380 nan 0.000 0.612 225 K N -1.138 119.236 120.400 -0.044 0.000 2.281 225 K HA -0.088 4.235 4.320 0.005 0.000 0.203 225 K C -0.254 176.330 176.600 -0.028 0.000 1.046 225 K CA 1.608 57.871 56.287 -0.040 0.000 0.938 225 K CB -0.216 32.265 32.500 -0.032 0.000 0.737 225 K HN 0.491 nan 8.250 nan 0.000 0.458 226 D N 0.122 120.511 120.400 -0.018 0.000 2.349 226 D HA -0.009 4.633 4.640 0.005 0.000 0.214 226 D C -0.161 176.141 176.300 0.003 0.000 1.063 226 D CA 0.333 54.331 54.000 -0.003 0.000 0.847 226 D CB 0.430 41.231 40.800 0.002 0.000 0.933 226 D HN 0.065 nan 8.370 nan 0.000 0.513 227 T N 1.320 115.867 114.554 -0.012 0.000 2.834 227 T HA 0.175 4.527 4.350 0.005 0.000 0.298 227 T C 0.419 175.125 174.700 0.009 0.000 0.966 227 T CA 0.199 62.294 62.100 -0.008 0.000 1.141 227 T CB 1.158 70.006 68.868 -0.033 0.000 0.905 227 T HN -0.151 nan 8.240 nan 0.000 0.535 228 T N 5.008 119.588 114.554 0.043 0.000 2.744 228 T HA 0.507 4.860 4.350 0.005 0.000 0.291 228 T C 0.112 174.866 174.700 0.090 0.000 0.957 228 T CA -0.412 61.748 62.100 0.101 0.000 1.002 228 T CB 0.111 69.061 68.868 0.136 0.000 0.919 228 T HN 0.423 nan 8.240 nan 0.000 0.468 229 I N 4.312 124.935 120.570 0.089 0.000 2.447 229 I HA 0.310 4.483 4.170 0.005 0.000 0.287 229 I C -0.946 175.241 176.117 0.115 0.000 1.023 229 I CA -1.046 60.293 61.300 0.066 0.000 1.083 229 I CB 1.696 39.680 38.000 -0.027 0.000 1.245 229 I HN 0.243 nan 8.210 nan 0.000 0.434 230 L N 7.197 128.507 121.223 0.146 0.000 2.326 230 L HA 0.485 4.828 4.340 0.005 0.000 0.278 230 L C -0.240 176.679 176.870 0.083 0.000 1.092 230 L CA -0.020 54.933 54.840 0.189 0.000 0.810 230 L CB 0.921 43.155 42.059 0.292 0.000 1.153 230 L HN 0.400 nan 8.230 nan 0.000 0.439 231 L N 2.799 124.094 121.223 0.121 0.000 2.386 231 L HA 0.417 4.760 4.340 0.005 0.000 0.271 231 L C 0.330 177.331 176.870 0.218 0.000 0.993 231 L CA -0.419 54.473 54.840 0.086 0.000 0.819 231 L CB 1.800 43.900 42.059 0.068 0.000 1.294 231 L HN 0.611 nan 8.230 nan 0.000 0.414 232 N N 1.846 120.717 118.700 0.285 0.000 3.050 232 N HA 0.123 4.866 4.740 0.005 0.000 0.289 232 N C -0.579 175.238 175.510 0.512 0.000 1.209 232 N CA 0.122 53.426 53.050 0.424 0.000 1.154 232 N CB 0.374 39.162 38.487 0.501 0.000 1.444 232 N HN 0.645 nan 8.380 nan 0.000 0.529 233 T N 0.827 115.620 114.554 0.398 0.000 2.661 233 T HA 0.495 4.848 4.350 0.005 0.000 0.305 233 T C -1.997 172.940 174.700 0.394 0.000 1.441 233 T CA -0.582 61.761 62.100 0.406 0.000 0.999 233 T CB 0.559 69.625 68.868 0.330 0.000 1.650 233 T HN 0.225 nan 8.240 nan 0.000 0.489 234 F N 0.171 120.204 119.950 0.139 0.000 2.588 234 F HA 0.598 5.127 4.527 0.004 0.000 0.310 234 F C 0.983 176.842 175.800 0.099 0.000 1.082 234 F CA -1.204 56.857 58.000 0.103 0.000 0.929 234 F CB 0.189 39.232 39.000 0.071 0.000 1.254 234 F HN 0.657 nan 8.300 nan 0.000 0.455 235 N N 0.809 119.633 118.700 0.208 0.000 2.058 235 N HA -0.293 4.450 4.740 0.005 0.000 0.200 235 N C 1.009 176.545 175.510 0.043 0.000 1.033 235 N CA 2.524 55.639 53.050 0.109 0.000 0.880 235 N CB -0.211 38.363 38.487 0.144 0.000 1.069 235 N HN 0.760 nan 8.380 nan 0.000 0.461 236 E N 0.344 120.621 120.200 0.128 0.000 2.160 236 E HA -0.141 4.211 4.350 0.005 0.000 0.195 236 E C 1.801 178.348 176.600 -0.088 0.000 0.991 236 E CA 0.475 56.933 56.400 0.097 0.000 0.810 236 E CB -0.192 29.677 29.700 0.282 0.000 0.742 236 E HN 0.290 nan 8.360 nan 0.000 0.466 237 L N 0.687 121.545 121.223 -0.608 0.000 2.093 237 L HA -0.072 4.271 4.340 0.005 0.000 0.208 237 L C 0.380 177.302 176.870 0.086 0.000 1.085 237 L CA 1.729 56.234 54.840 -0.558 0.000 0.755 237 L CB 0.178 41.459 42.059 -1.297 0.000 0.904 237 L HN 0.022 nan 8.230 nan 0.000 0.435 238 E N -2.015 118.182 120.200 -0.004 0.000 4.017 238 E HA 0.090 4.443 4.350 0.005 0.000 0.205 238 E C 1.061 177.688 176.600 0.045 0.000 1.054 238 E CA 0.094 56.542 56.400 0.080 0.000 1.398 238 E CB 0.502 30.170 29.700 -0.052 0.000 1.164 238 E HN 0.145 nan 8.360 nan 0.000 0.445 239 S N 1.579 117.321 115.700 0.069 0.000 2.369 239 S HA -0.224 4.249 4.470 0.005 0.000 0.225 239 S C 1.482 176.098 174.600 0.027 0.000 1.043 239 S CA 1.954 60.182 58.200 0.048 0.000 1.074 239 S CB 0.028 63.267 63.200 0.065 0.000 0.962 239 S HN 0.362 nan 8.310 nan 0.000 0.433 240 D N 0.338 120.761 120.400 0.038 0.000 2.117 240 D HA -0.060 4.582 4.640 0.005 0.000 0.197 240 D C 2.117 178.402 176.300 -0.024 0.000 0.987 240 D CA 0.968 54.971 54.000 0.005 0.000 0.829 240 D CB -0.642 40.160 40.800 0.003 0.000 0.961 240 D HN 0.293 nan 8.370 nan 0.000 0.460 241 V N 1.377 121.279 119.914 -0.020 0.000 2.295 241 V HA -0.210 3.912 4.120 0.005 0.000 0.246 241 V C 2.537 178.576 176.094 -0.091 0.000 1.049 241 V CA 1.100 63.354 62.300 -0.077 0.000 1.024 241 V CB -0.296 31.463 31.823 -0.107 0.000 0.648 241 V HN 0.173 nan 8.190 nan 0.000 0.447 242 I N 0.303 120.831 120.570 -0.071 0.000 2.179 242 I HA -0.223 3.949 4.170 0.005 0.000 0.242 242 I C 2.359 178.433 176.117 -0.071 0.000 1.088 242 I CA 1.448 62.703 61.300 -0.076 0.000 1.357 242 I CB -0.596 37.376 38.000 -0.047 0.000 1.051 242 I HN 0.373 nan 8.210 nan 0.000 0.409 243 N N 1.320 119.990 118.700 -0.049 0.000 2.104 243 N HA -0.161 4.582 4.740 0.005 0.000 0.190 243 N C 1.928 177.405 175.510 -0.056 0.000 1.024 243 N CA 1.698 54.721 53.050 -0.045 0.000 0.853 243 N CB -0.387 38.084 38.487 -0.027 0.000 1.008 243 N HN 0.375 nan 8.380 nan 0.000 0.424 244 A N 1.511 124.295 122.820 -0.060 0.000 1.877 244 A HA -0.057 4.266 4.320 0.005 0.000 0.216 244 A C 2.448 179.991 177.584 -0.067 0.000 1.186 244 A CA 0.926 52.927 52.037 -0.061 0.000 0.620 244 A CB -0.803 18.153 19.000 -0.072 0.000 0.822 244 A HN 0.195 nan 8.150 nan 0.000 0.443 245 L N 0.512 121.679 121.223 -0.094 0.000 2.046 245 L HA -0.194 4.148 4.340 0.005 0.000 0.208 245 L C 2.987 179.788 176.870 -0.116 0.000 1.077 245 L CA 1.615 56.384 54.840 -0.119 0.000 0.747 245 L CB -0.431 41.531 42.059 -0.161 0.000 0.896 245 L HN 0.631 nan 8.230 nan 0.000 0.432 246 S N -1.019 114.615 115.700 -0.110 0.000 2.469 246 S HA -0.165 4.308 4.470 0.005 0.000 0.238 246 S C 2.025 176.571 174.600 -0.089 0.000 0.998 246 S CA 1.121 59.253 58.200 -0.113 0.000 0.957 246 S CB -0.541 62.593 63.200 -0.110 0.000 0.764 246 S HN 0.557 nan 8.310 nan 0.000 0.514 247 S N 0.425 116.083 115.700 -0.071 0.000 2.461 247 S HA 0.004 4.476 4.470 0.005 0.000 0.228 247 S C 1.566 176.133 174.600 -0.056 0.000 1.005 247 S CA 0.947 59.115 58.200 -0.054 0.000 0.942 247 S CB -0.724 62.453 63.200 -0.039 0.000 0.776 247 S HN 0.567 nan 8.310 nan 0.000 0.514 248 T N 1.274 115.785 114.554 -0.071 0.000 3.038 248 T HA 0.434 4.787 4.350 0.005 0.000 0.244 248 T C 0.508 175.153 174.700 -0.092 0.000 1.016 248 T CA 0.215 62.268 62.100 -0.079 0.000 1.098 248 T CB -0.033 68.775 68.868 -0.099 0.000 0.954 248 T HN 0.339 nan 8.240 nan 0.000 0.469 249 I N 3.305 123.810 120.570 -0.109 0.000 2.668 249 I HA 0.234 4.407 4.170 0.005 0.000 0.276 249 I C -1.829 174.212 176.117 -0.128 0.000 1.139 249 I CA -2.187 59.044 61.300 -0.115 0.000 1.133 249 I CB 2.201 40.117 38.000 -0.139 0.000 1.327 249 I HN -0.053 nan 8.210 nan 0.000 0.520 250 P HA -0.141 nan 4.420 nan 0.000 0.217 250 P C 0.870 178.046 177.300 -0.207 0.000 1.148 250 P CA 1.166 64.190 63.100 -0.128 0.000 0.828 250 P CB 0.306 31.957 31.700 -0.081 0.000 0.783 251 S N -0.069 115.524 115.700 -0.179 0.000 2.699 251 S HA 0.252 4.724 4.470 0.005 0.000 0.251 251 S C 0.685 175.096 174.600 -0.314 0.000 1.179 251 S CA -0.306 57.745 58.200 -0.249 0.000 1.200 251 S CB -1.042 62.168 63.200 0.017 0.000 0.848 251 S HN 0.088 nan 8.310 nan 0.000 0.472 252 I N 2.030 122.367 120.570 -0.389 0.000 2.342 252 I HA 0.268 4.440 4.170 0.005 0.000 0.291 252 I C -1.036 174.862 176.117 -0.365 0.000 1.010 252 I CA -0.461 60.688 61.300 -0.252 0.000 1.308 252 I CB 0.935 38.820 38.000 -0.192 0.000 1.400 252 I HN 0.237 nan 8.210 nan 0.000 0.488 253 Y N 6.957 127.261 120.300 0.006 0.000 2.363 253 Y HA 0.354 4.907 4.550 0.004 0.000 0.325 253 Y C -2.356 173.580 175.900 0.060 0.000 0.984 253 Y CA -2.739 55.380 58.100 0.032 0.000 1.248 253 Y CB 1.322 39.802 38.460 0.035 0.000 1.116 253 Y HN 0.380 nan 8.280 nan 0.000 0.470 254 P HA 0.203 nan 4.420 nan 0.000 0.271 254 P C 0.458 177.895 177.300 0.227 0.000 1.220 254 P CA 0.228 63.450 63.100 0.203 0.000 0.768 254 P CB 0.587 32.398 31.700 0.184 0.000 0.848 255 I N 0.132 120.837 120.570 0.226 0.000 4.160 255 I HA 0.482 4.655 4.170 0.005 0.000 0.325 255 I C 0.508 176.742 176.117 0.196 0.000 1.455 255 I CA -0.257 61.157 61.300 0.190 0.000 1.142 255 I CB 0.771 38.868 38.000 0.161 0.000 1.262 255 I HN 0.214 nan 8.210 nan 0.000 0.483 256 G N 1.339 110.282 108.800 0.238 0.000 2.938 256 G HA2 0.661 4.623 3.960 0.005 0.000 0.258 256 G HA3 0.661 4.623 3.960 0.005 0.000 0.258 256 G C -3.059 171.966 174.900 0.207 0.000 1.356 256 G CA -1.763 43.469 45.100 0.220 0.000 1.052 256 G HN -0.054 nan 8.290 nan 0.000 0.550 257 P HA 0.210 nan 4.420 nan 0.000 0.275 257 P C 0.668 178.010 177.300 0.069 0.000 1.227 257 P CA -0.561 62.607 63.100 0.114 0.000 0.781 257 P CB 1.141 32.866 31.700 0.042 0.000 0.906 258 L N 5.667 126.943 121.223 0.088 0.000 2.042 258 L HA -0.115 4.228 4.340 0.005 0.000 0.210 258 L C -0.708 176.178 176.870 0.027 0.000 1.076 258 L CA 2.650 57.533 54.840 0.071 0.000 0.749 258 L CB -2.379 39.736 42.059 0.094 0.000 0.893 258 L HN 0.482 nan 8.230 nan 0.000 0.432 259 P HA -0.128 nan 4.420 nan 0.000 0.214 259 P C 1.875 179.158 177.300 -0.027 0.000 1.163 259 P CA 1.657 64.750 63.100 -0.011 0.000 0.889 259 P CB 0.030 31.715 31.700 -0.025 0.000 0.790 260 S N -0.785 114.890 115.700 -0.041 0.000 2.382 260 S HA -0.133 4.340 4.470 0.005 0.000 0.228 260 S C 1.782 176.356 174.600 -0.043 0.000 1.027 260 S CA 0.884 59.048 58.200 -0.061 0.000 0.991 260 S CB -1.135 62.003 63.200 -0.103 0.000 0.823 260 S HN 0.031 nan 8.310 nan 0.000 0.469 261 L N 1.495 122.710 121.223 -0.013 0.000 1.994 261 L HA -0.021 4.321 4.340 0.005 0.000 0.208 261 L C 1.932 178.801 176.870 -0.002 0.000 1.071 261 L CA 1.673 56.523 54.840 0.017 0.000 0.745 261 L CB -0.785 41.306 42.059 0.055 0.000 0.892 261 L HN 0.181 nan 8.230 nan 0.000 0.431 262 L N -0.135 121.079 121.223 -0.016 0.000 2.083 262 L HA -0.212 4.131 4.340 0.005 0.000 0.209 262 L C 2.566 179.383 176.870 -0.087 0.000 1.083 262 L CA 1.819 56.630 54.840 -0.048 0.000 0.752 262 L CB -0.938 41.091 42.059 -0.049 0.000 0.899 262 L HN 0.348 nan 8.230 nan 0.000 0.433 263 K N -0.096 120.262 120.400 -0.071 0.000 2.063 263 K HA -0.215 4.108 4.320 0.005 0.000 0.208 263 K C 1.603 178.155 176.600 -0.080 0.000 1.048 263 K CA 1.608 57.849 56.287 -0.077 0.000 0.928 263 K CB -0.018 32.452 32.500 -0.049 0.000 0.713 263 K HN 0.443 nan 8.250 nan 0.000 0.442 264 Q N 0.266 120.026 119.800 -0.067 0.000 2.280 264 Q HA 0.059 4.402 4.340 0.005 0.000 0.202 264 Q C -0.481 175.483 176.000 -0.061 0.000 0.903 264 Q CA 0.091 55.853 55.803 -0.069 0.000 0.948 264 Q CB 0.921 29.610 28.738 -0.082 0.000 1.058 264 Q HN 0.088 nan 8.270 nan 0.000 0.493 265 T N 3.457 117.978 114.554 -0.056 0.000 2.729 265 T HA 0.236 4.588 4.350 0.005 0.000 0.296 265 T C -2.397 172.275 174.700 -0.047 0.000 0.928 265 T CA -1.401 60.681 62.100 -0.030 0.000 1.045 265 T CB 0.905 69.761 68.868 -0.021 0.000 0.902 265 T HN -0.031 nan 8.240 nan 0.000 0.500 266 P HA 0.163 nan 4.420 nan 0.000 0.264 266 P C 0.125 177.418 177.300 -0.013 0.000 1.193 266 P CA 0.171 63.262 63.100 -0.015 0.000 0.763 266 P CB 0.293 31.994 31.700 0.001 0.000 0.810 267 Q N 0.520 120.313 119.800 -0.012 0.000 2.460 267 Q HA -0.239 4.104 4.340 0.005 0.000 0.248 267 Q C 0.874 176.862 176.000 -0.020 0.000 0.847 267 Q CA 0.458 56.263 55.803 0.003 0.000 1.214 267 Q CB -2.365 26.386 28.738 0.021 0.000 1.523 267 Q HN 0.447 nan 8.270 nan 0.000 0.602 268 I N -0.075 120.437 120.570 -0.096 0.000 2.264 268 I HA -0.228 3.944 4.170 0.005 0.000 0.248 268 I C 1.767 177.806 176.117 -0.130 0.000 1.111 268 I CA 1.938 63.150 61.300 -0.146 0.000 1.382 268 I CB -0.105 37.747 38.000 -0.248 0.000 1.060 268 I HN 0.376 nan 8.210 nan 0.000 0.418 269 H N 0.927 119.996 119.070 -0.002 0.000 2.545 269 H HA -0.075 4.483 4.556 0.004 0.000 0.282 269 H C 1.809 177.133 175.328 -0.007 0.000 1.020 269 H CA 1.302 57.347 56.048 -0.005 0.000 1.243 269 H CB -0.376 29.384 29.762 -0.004 0.000 1.377 269 H HN 0.670 nan 8.280 nan 0.000 0.581 270 Q N 0.208 120.064 119.800 0.092 0.000 2.482 270 Q HA 0.035 4.377 4.340 0.005 0.000 0.209 270 Q C 1.092 177.105 176.000 0.022 0.000 0.961 270 Q CA 0.510 56.346 55.803 0.055 0.000 0.945 270 Q CB 0.096 28.862 28.738 0.047 0.000 1.012 270 Q HN 0.357 nan 8.270 nan 0.000 0.515 271 L N 0.626 121.853 121.223 0.008 0.000 2.910 271 L HA 0.211 4.554 4.340 0.005 0.000 0.252 271 L C 0.083 176.939 176.870 -0.022 0.000 1.195 271 L CA -0.275 54.535 54.840 -0.051 0.000 1.003 271 L CB 0.537 42.540 42.059 -0.093 0.000 1.328 271 L HN 0.041 nan 8.230 nan 0.000 0.540 272 D N 0.147 120.567 120.400 0.034 0.000 2.332 272 D HA 0.010 4.653 4.640 0.005 0.000 0.244 272 D C 0.668 176.983 176.300 0.026 0.000 1.136 272 D CA 0.257 54.294 54.000 0.062 0.000 0.884 272 D CB 0.256 41.115 40.800 0.100 0.000 0.906 272 D HN 0.282 nan 8.370 nan 0.000 0.520 284 E N 0.670 120.899 120.200 0.049 0.000 2.118 284 E HA -0.163 4.190 4.350 0.005 0.000 0.195 284 E C 1.919 178.554 176.600 0.059 0.000 0.992 284 E CA 1.579 58.006 56.400 0.045 0.000 0.804 284 E CB -0.149 29.565 29.700 0.024 0.000 0.741 284 E HN 0.517 nan 8.360 nan 0.000 0.458 285 C N 0.297 119.611 119.300 0.023 0.000 2.388 285 C HA -0.186 4.276 4.460 0.005 0.000 0.277 285 C C 2.595 177.624 174.990 0.065 0.000 1.210 285 C CA 0.768 59.803 59.018 0.028 0.000 1.743 285 C CB -1.096 26.610 27.740 -0.056 0.000 2.047 285 C HN 0.474 nan 8.230 nan 0.000 0.458 286 L N 0.656 121.880 121.223 0.002 0.000 2.127 286 L HA -0.187 4.155 4.340 0.005 0.000 0.211 286 L C 2.189 179.071 176.870 0.019 0.000 1.089 286 L CA 1.503 56.337 54.840 -0.010 0.000 0.757 286 L CB -0.808 41.261 42.059 0.017 0.000 0.899 286 L HN 0.389 nan 8.230 nan 0.000 0.434 287 D N -0.954 119.479 120.400 0.055 0.000 2.117 287 D HA -0.217 4.425 4.640 0.005 0.000 0.198 287 D C 1.712 178.054 176.300 0.070 0.000 0.982 287 D CA 0.969 55.004 54.000 0.058 0.000 0.828 287 D CB -0.287 40.552 40.800 0.065 0.000 0.967 287 D HN 0.389 nan 8.370 nan 0.000 0.464 288 W N 1.462 122.712 121.300 -0.084 0.000 2.363 288 W HA -0.075 4.588 4.660 0.006 0.000 0.296 288 W C 1.870 178.310 176.519 -0.132 0.000 1.212 288 W CA 1.084 58.372 57.345 -0.095 0.000 1.260 288 W CB -0.309 29.094 29.460 -0.096 0.000 1.131 288 W HN -0.083 nan 8.180 nan 0.000 0.530 289 L N 0.260 121.407 121.223 -0.126 0.000 2.217 289 L HA -0.145 4.198 4.340 0.005 0.000 0.211 289 L C 2.310 178.945 176.870 -0.391 0.000 1.107 289 L CA 1.328 55.907 54.840 -0.434 0.000 0.783 289 L CB -0.871 40.796 42.059 -0.654 0.000 0.919 289 L HN -0.108 nan 8.230 nan 0.000 0.442 290 E N 0.528 120.627 120.200 -0.168 0.000 2.171 290 E HA -0.217 4.136 4.350 0.005 0.000 0.197 290 E C 2.178 178.746 176.600 -0.054 0.000 0.997 290 E CA 1.530 57.944 56.400 0.023 0.000 0.810 290 E CB -0.052 29.673 29.700 0.043 0.000 0.738 290 E HN 0.490 nan 8.360 nan 0.000 0.467 291 S N -1.261 114.339 115.700 -0.167 0.000 2.558 291 S HA 0.124 4.597 4.470 0.005 0.000 0.217 291 S C 0.634 175.117 174.600 -0.195 0.000 0.975 291 S CA -0.290 57.809 58.200 -0.168 0.000 0.912 291 S CB 0.211 63.293 63.200 -0.197 0.000 0.776 291 S HN -0.108 nan 8.310 nan 0.000 0.526 292 K N 2.568 122.822 120.400 -0.243 0.000 2.154 292 K HA 0.353 4.676 4.320 0.005 0.000 0.264 292 K C 0.117 176.655 176.600 -0.104 0.000 1.008 292 K CA -0.259 55.895 56.287 -0.221 0.000 0.937 292 K CB 0.366 32.678 32.500 -0.313 0.000 1.002 292 K HN 0.144 nan 8.250 nan 0.000 0.469 293 E N 3.720 123.870 120.200 -0.083 0.000 2.384 293 E HA 0.066 4.418 4.350 0.005 0.000 0.266 293 E C -2.144 174.445 176.600 -0.018 0.000 1.012 293 E CA -1.905 54.470 56.400 -0.042 0.000 0.901 293 E CB -0.063 29.616 29.700 -0.035 0.000 0.967 293 E HN 0.401 nan 8.360 nan 0.000 0.435 294 P HA -0.090 nan 4.420 nan 0.000 0.264 294 P C 0.690 178.000 177.300 0.016 0.000 1.183 294 P CA 0.697 63.804 63.100 0.012 0.000 0.763 294 P CB 0.397 32.096 31.700 -0.001 0.000 0.807 295 G N 2.740 111.558 108.800 0.031 0.000 2.166 295 G HA2 -0.327 3.635 3.960 0.005 0.000 0.260 295 G HA3 -0.327 3.635 3.960 0.005 0.000 0.260 295 G C 0.870 175.795 174.900 0.041 0.000 0.986 295 G CA 0.643 45.766 45.100 0.039 0.000 0.683 295 G HN 0.707 nan 8.290 nan 0.000 0.527 296 S N -1.830 113.888 115.700 0.030 0.000 2.517 296 S HA 0.521 4.993 4.470 0.005 0.000 0.214 296 S C 0.727 175.359 174.600 0.053 0.000 0.991 296 S CA 0.614 58.832 58.200 0.030 0.000 0.906 296 S CB 0.791 63.992 63.200 0.000 0.000 0.789 296 S HN 0.747 nan 8.310 nan 0.000 0.513 297 V N 2.369 122.320 119.914 0.062 0.000 2.472 297 V HA 0.537 4.660 4.120 0.005 0.000 0.290 297 V C -0.079 176.117 176.094 0.171 0.000 1.037 297 V CA -0.849 61.521 62.300 0.117 0.000 0.908 297 V CB 1.546 33.423 31.823 0.090 0.000 0.985 297 V HN 0.311 nan 8.190 nan 0.000 0.454 298 V N 6.553 126.603 119.914 0.227 0.000 2.383 298 V HA 0.466 4.589 4.120 0.005 0.000 0.275 298 V C -0.933 175.338 176.094 0.294 0.000 1.036 298 V CA -0.416 62.015 62.300 0.219 0.000 0.889 298 V CB 1.001 32.914 31.823 0.150 0.000 0.985 298 V HN 0.764 nan 8.190 nan 0.000 0.459 299 Y N 6.479 126.865 120.300 0.143 0.000 2.350 299 Y HA 0.650 5.202 4.550 0.004 0.000 0.340 299 Y C -0.452 175.537 175.900 0.149 0.000 1.006 299 Y CA -0.736 57.447 58.100 0.137 0.000 1.166 299 Y CB 1.454 39.943 38.460 0.048 0.000 1.168 299 Y HN 0.497 nan 8.280 nan 0.000 0.502 300 V N 7.099 126.820 119.914 -0.321 0.000 2.448 300 V HA 0.414 4.536 4.120 0.005 0.000 0.295 300 V C -0.752 174.995 176.094 -0.578 0.000 1.025 300 V CA -0.901 61.060 62.300 -0.565 0.000 0.859 300 V CB 1.480 32.903 31.823 -0.668 0.000 0.988 300 V HN 0.800 nan 8.190 nan 0.000 0.431 301 N N 3.478 121.745 118.700 -0.721 0.000 2.699 301 N HA 0.302 5.044 4.740 0.005 0.000 0.271 301 N C -0.764 174.512 175.510 -0.389 0.000 1.216 301 N CA -0.389 52.431 53.050 -0.384 0.000 0.844 301 N CB 1.119 39.431 38.487 -0.291 0.000 1.462 301 N HN 0.393 nan 8.380 nan 0.000 0.555 302 F N 1.713 121.648 119.950 -0.025 0.000 2.692 302 F HA 0.400 4.929 4.527 0.004 0.000 0.303 302 F C 1.806 177.675 175.800 0.116 0.000 1.114 302 F CA 0.567 58.513 58.000 -0.091 0.000 1.361 302 F CB -0.277 38.599 39.000 -0.205 0.000 1.063 302 F HN 0.647 nan 8.300 nan 0.000 0.550 303 G N 0.484 109.425 108.800 0.235 0.000 2.888 303 G HA2 -0.238 3.725 3.960 0.005 0.000 0.441 303 G HA3 -0.238 3.725 3.960 0.005 0.000 0.441 303 G C 0.799 175.816 174.900 0.194 0.000 1.461 303 G CA -0.000 45.236 45.100 0.227 0.000 0.897 303 G HN 0.419 nan 8.290 nan 0.000 0.547 304 S N -2.334 113.458 115.700 0.154 0.000 2.499 304 S HA 0.066 4.539 4.470 0.005 0.000 0.225 304 S C 2.201 176.843 174.600 0.070 0.000 1.050 304 S CA 1.519 59.783 58.200 0.107 0.000 0.928 304 S CB -0.217 63.043 63.200 0.099 0.000 0.803 304 S HN 1.319 nan 8.310 nan 0.000 0.506 305 T N 1.895 116.496 114.554 0.080 0.000 2.795 305 T HA -0.112 4.241 4.350 0.005 0.000 0.266 305 T C 0.848 175.496 174.700 -0.088 0.000 1.056 305 T CA 2.089 64.207 62.100 0.030 0.000 1.141 305 T CB -0.583 68.323 68.868 0.063 0.000 0.840 305 T HN 0.645 nan 8.240 nan 0.000 0.493 306 T N 1.153 115.632 114.554 -0.124 0.000 2.921 306 T HA 0.523 4.876 4.350 0.005 0.000 0.297 306 T C -0.994 173.636 174.700 -0.118 0.000 1.013 306 T CA -0.953 60.982 62.100 -0.276 0.000 0.990 306 T CB 1.309 69.731 68.868 -0.743 0.000 1.023 306 T HN 0.075 nan 8.240 nan 0.000 0.447 307 V N 5.437 125.298 119.914 -0.088 0.000 2.439 307 V HA 0.726 4.848 4.120 0.005 0.000 0.282 307 V C 0.372 176.487 176.094 0.035 0.000 1.039 307 V CA -0.979 61.324 62.300 0.005 0.000 0.913 307 V CB 0.629 32.460 31.823 0.014 0.000 0.983 307 V HN 1.049 nan 8.190 nan 0.000 0.460 308 M N 2.878 122.550 119.600 0.121 0.000 2.245 308 M HA 0.566 5.049 4.480 0.005 0.000 0.292 308 M C 0.232 176.643 176.300 0.185 0.000 1.176 308 M CA -0.128 55.296 55.300 0.206 0.000 1.035 308 M CB 0.780 33.594 32.600 0.358 0.000 1.440 308 M HN 0.516 nan 8.290 nan 0.000 0.494 309 T N 2.110 116.794 114.554 0.217 0.000 2.919 309 T HA 0.188 4.540 4.350 0.005 0.000 0.302 309 T C -1.597 173.199 174.700 0.160 0.000 1.031 309 T CA -0.999 61.201 62.100 0.165 0.000 1.127 309 T CB 0.640 69.605 68.868 0.162 0.000 0.952 309 T HN 0.550 nan 8.240 nan 0.000 0.540 310 P HA -0.103 nan 4.420 nan 0.000 0.222 310 P C 1.137 178.500 177.300 0.105 0.000 1.147 310 P CA 0.956 64.124 63.100 0.113 0.000 0.790 310 P CB 0.387 32.139 31.700 0.086 0.000 0.780 311 E N 0.314 120.572 120.200 0.097 0.000 2.072 311 E HA -0.177 4.175 4.350 0.005 0.000 0.190 311 E C 2.197 178.843 176.600 0.078 0.000 0.982 311 E CA 0.911 57.355 56.400 0.074 0.000 0.803 311 E CB -0.124 29.614 29.700 0.063 0.000 0.755 311 E HN 0.276 nan 8.360 nan 0.000 0.453 312 Q N 0.161 120.039 119.800 0.130 0.000 2.049 312 Q HA -0.148 4.195 4.340 0.005 0.000 0.198 312 Q C 2.340 178.456 176.000 0.195 0.000 0.971 312 Q CA 0.941 56.828 55.803 0.139 0.000 0.833 312 Q CB -0.159 28.772 28.738 0.321 0.000 0.896 312 Q HN 0.231 nan 8.270 nan 0.000 0.434 313 L N 0.981 122.352 121.223 0.247 0.000 2.043 313 L HA -0.204 4.139 4.340 0.005 0.000 0.212 313 L C 2.065 179.055 176.870 0.199 0.000 1.075 313 L CA 1.515 56.535 54.840 0.300 0.000 0.752 313 L CB -0.597 41.605 42.059 0.239 0.000 0.891 313 L HN 0.239 nan 8.230 nan 0.000 0.432 314 L N -0.878 120.406 121.223 0.102 0.000 2.093 314 L HA -0.119 4.223 4.340 0.005 0.000 0.208 314 L C 2.364 179.285 176.870 0.085 0.000 1.085 314 L CA 1.552 56.435 54.840 0.071 0.000 0.755 314 L CB -0.661 41.457 42.059 0.100 0.000 0.904 314 L HN 0.261 nan 8.230 nan 0.000 0.435 315 E N -0.802 119.394 120.200 -0.006 0.000 2.152 315 E HA -0.158 4.195 4.350 0.005 0.000 0.192 315 E C 2.147 178.602 176.600 -0.240 0.000 0.983 315 E CA 1.114 57.437 56.400 -0.127 0.000 0.818 315 E CB -0.339 29.200 29.700 -0.268 0.000 0.758 315 E HN 0.468 nan 8.360 nan 0.000 0.467 316 F N 1.193 121.017 119.950 -0.210 0.000 2.128 316 F HA -0.056 4.474 4.527 0.005 0.000 0.295 316 F C 2.419 177.939 175.800 -0.465 0.000 1.100 316 F CA 0.978 58.745 58.000 -0.388 0.000 1.260 316 F CB -0.788 37.947 39.000 -0.442 0.000 1.009 316 F HN -0.018 nan 8.300 nan 0.000 0.476 317 A N -0.627 122.116 122.820 -0.128 0.000 1.865 317 A HA -0.255 4.068 4.320 0.005 0.000 0.217 317 A C 2.051 179.438 177.584 -0.328 0.000 1.191 317 A CA 1.901 53.748 52.037 -0.317 0.000 0.623 317 A CB -1.576 16.882 19.000 -0.903 0.000 0.826 317 A HN 0.560 nan 8.150 nan 0.000 0.444 318 W N -0.469 120.798 121.300 -0.056 0.000 2.519 318 W HA 0.148 4.810 4.660 0.004 0.000 0.266 318 W C 2.446 178.938 176.519 -0.045 0.000 1.253 318 W CA 0.581 57.937 57.345 0.018 0.000 1.274 318 W CB -0.277 29.173 29.460 -0.016 0.000 1.114 318 W HN 0.411 nan 8.180 nan 0.000 0.596 319 G N 0.320 109.128 108.800 0.015 0.000 2.408 319 G HA2 -0.202 3.760 3.960 0.005 0.000 0.217 319 G HA3 -0.202 3.760 3.960 0.005 0.000 0.217 319 G C 1.441 176.264 174.900 -0.127 0.000 1.150 319 G CA 0.727 45.780 45.100 -0.077 0.000 0.776 319 G HN 0.175 nan 8.290 nan 0.000 0.542 320 L N 0.503 121.563 121.223 -0.271 0.000 2.072 320 L HA 0.033 4.375 4.340 0.005 0.000 0.205 320 L C 3.368 180.074 176.870 -0.274 0.000 1.079 320 L CA 0.954 55.488 54.840 -0.510 0.000 0.752 320 L CB -0.298 41.087 42.059 -1.123 0.000 0.906 320 L HN 0.295 nan 8.230 nan 0.000 0.436 321 A N 0.088 122.867 122.820 -0.069 0.000 1.898 321 A HA -0.167 4.156 4.320 0.005 0.000 0.216 321 A C 1.942 179.632 177.584 0.177 0.000 1.181 321 A CA 1.584 53.701 52.037 0.133 0.000 0.620 321 A CB -0.467 18.570 19.000 0.061 0.000 0.819 321 A HN 0.419 nan 8.150 nan 0.000 0.442 322 N N 0.032 118.838 118.700 0.177 0.000 2.459 322 N HA -0.110 4.633 4.740 0.005 0.000 0.181 322 N C 1.682 177.246 175.510 0.091 0.000 1.046 322 N CA 1.409 54.551 53.050 0.154 0.000 0.904 322 N CB -0.773 37.803 38.487 0.150 0.000 0.964 322 N HN 0.784 nan 8.380 nan 0.000 0.444 323 C N 0.353 119.692 119.300 0.064 0.000 2.500 323 C HA 0.255 4.718 4.460 0.005 0.000 0.273 323 C C 0.868 175.906 174.990 0.079 0.000 1.428 323 C CA -0.290 58.760 59.018 0.052 0.000 1.766 323 C CB -0.368 27.387 27.740 0.024 0.000 1.817 323 C HN 0.202 nan 8.230 nan 0.000 0.543 324 K N -0.582 119.885 120.400 0.112 0.000 3.341 324 K HA -0.164 4.158 4.320 0.005 0.000 0.305 324 K C -0.473 176.198 176.600 0.119 0.000 1.270 324 K CA 1.316 57.671 56.287 0.113 0.000 0.897 324 K CB -1.728 30.819 32.500 0.078 0.000 1.264 324 K HN 0.617 nan 8.250 nan 0.000 0.468 325 K N 0.585 121.081 120.400 0.160 0.000 2.156 325 K HA 0.424 4.746 4.320 0.005 0.000 0.250 325 K C 0.106 176.859 176.600 0.255 0.000 0.955 325 K CA -0.441 55.943 56.287 0.162 0.000 0.855 325 K CB 1.388 33.972 32.500 0.140 0.000 1.101 325 K HN 0.019 nan 8.250 nan 0.000 0.434 326 S N 1.684 117.488 115.700 0.173 0.000 2.573 326 S HA 0.445 4.918 4.470 0.005 0.000 0.277 326 S C -0.588 174.224 174.600 0.353 0.000 1.346 326 S CA -0.141 58.163 58.200 0.173 0.000 1.034 326 S CB -0.174 63.041 63.200 0.024 0.000 0.879 326 S HN 0.449 nan 8.310 nan 0.000 0.528 327 F N 0.224 120.380 119.950 0.343 0.000 2.672 327 F HA 0.666 5.195 4.527 0.004 0.000 0.311 327 F C -1.760 174.216 175.800 0.294 0.000 1.113 327 F CA -1.453 56.713 58.000 0.277 0.000 0.996 327 F CB 0.755 39.839 39.000 0.141 0.000 1.286 327 F HN 0.325 nan 8.300 nan 0.000 0.441 328 L N 4.221 125.731 121.223 0.478 0.000 2.316 328 L HA 0.591 4.934 4.340 0.005 0.000 0.280 328 L C -1.954 175.188 176.870 0.453 0.000 1.006 328 L CA -0.573 54.442 54.840 0.293 0.000 0.836 328 L CB 1.202 43.451 42.059 0.317 0.000 1.221 328 L HN 0.809 nan 8.230 nan 0.000 0.418 329 W N 8.025 129.448 121.300 0.204 0.000 2.318 329 W HA 0.475 5.138 4.660 0.005 0.000 0.315 329 W C -1.220 175.326 176.519 0.046 0.000 1.033 329 W CA -1.513 55.909 57.345 0.128 0.000 1.275 329 W CB 0.977 30.582 29.460 0.241 0.000 1.250 329 W HN 0.262 nan 8.180 nan 0.000 0.421 330 I N 8.920 129.657 120.570 0.279 0.000 2.322 330 I HA 0.357 4.530 4.170 0.005 0.000 0.292 330 I C 0.047 176.125 176.117 -0.066 0.000 1.060 330 I CA -0.640 60.697 61.300 0.060 0.000 1.309 330 I CB -0.034 38.016 38.000 0.083 0.000 1.415 330 I HN 0.499 nan 8.210 nan 0.000 0.492 331 I N 6.397 126.816 120.570 -0.252 0.000 2.882 331 I HA 0.341 4.514 4.170 0.005 0.000 0.298 331 I C -1.104 174.824 176.117 -0.316 0.000 1.462 331 I CA -0.741 60.367 61.300 -0.319 0.000 1.000 331 I CB 2.044 39.632 38.000 -0.687 0.000 1.340 331 I HN 0.479 nan 8.210 nan 0.000 0.462 332 R N 6.318 126.687 120.500 -0.218 0.000 2.423 332 R HA 0.334 4.677 4.340 0.005 0.000 0.293 332 R C -2.189 173.973 176.300 -0.229 0.000 1.196 332 R CA -1.458 54.519 56.100 -0.205 0.000 1.262 332 R CB 0.932 31.173 30.300 -0.098 0.000 1.116 332 R HN 0.384 nan 8.270 nan 0.000 0.566 333 P HA -0.259 nan 4.420 nan 0.000 0.216 333 P C 0.746 177.951 177.300 -0.157 0.000 1.150 333 P CA 1.330 64.230 63.100 -0.334 0.000 0.843 333 P CB 0.200 31.484 31.700 -0.694 0.000 0.787 334 D N -0.195 120.113 120.400 -0.153 0.000 2.182 334 D HA -0.172 4.471 4.640 0.005 0.000 0.201 334 D C 1.820 178.092 176.300 -0.047 0.000 0.986 334 D CA 1.127 55.077 54.000 -0.084 0.000 0.847 334 D CB -0.992 39.760 40.800 -0.081 0.000 0.942 334 D HN 0.235 nan 8.370 nan 0.000 0.467 335 L N 0.675 121.869 121.223 -0.048 0.000 2.056 335 L HA -0.039 4.304 4.340 0.005 0.000 0.207 335 L C 1.171 178.041 176.870 0.000 0.000 1.078 335 L CA 0.432 55.260 54.840 -0.019 0.000 0.749 335 L CB -0.448 41.603 42.059 -0.014 0.000 0.901 335 L HN -0.105 nan 8.230 nan 0.000 0.433 336 V N 1.885 121.802 119.914 0.006 0.000 2.572 336 V HA 0.011 4.134 4.120 0.005 0.000 0.291 336 V C 0.599 176.713 176.094 0.033 0.000 1.039 336 V CA -0.251 62.071 62.300 0.036 0.000 1.055 336 V CB 0.929 32.791 31.823 0.065 0.000 0.969 336 V HN 0.094 nan 8.190 nan 0.000 0.482 337 I N 4.994 125.587 120.570 0.039 0.000 2.664 337 I HA 0.217 4.390 4.170 0.005 0.000 0.284 337 I C 1.454 177.598 176.117 0.044 0.000 1.154 337 I CA 1.050 62.370 61.300 0.035 0.000 1.402 337 I CB -0.196 37.824 38.000 0.034 0.000 1.395 337 I HN 0.975 nan 8.210 nan 0.000 0.545 338 G N 4.670 113.494 108.800 0.039 0.000 2.153 338 G HA2 -0.257 3.706 3.960 0.005 0.000 0.252 338 G HA3 -0.257 3.706 3.960 0.005 0.000 0.252 338 G C 0.930 175.871 174.900 0.068 0.000 0.994 338 G CA 0.307 45.436 45.100 0.048 0.000 0.698 338 G HN 0.885 nan 8.290 nan 0.000 0.521 339 G N 0.796 109.637 108.800 0.067 0.000 2.394 339 G HA2 0.084 4.046 3.960 0.005 0.000 0.214 339 G HA3 0.084 4.046 3.960 0.005 0.000 0.214 339 G C 2.128 177.120 174.900 0.154 0.000 1.176 339 G CA 1.795 46.959 45.100 0.108 0.000 0.786 339 G HN 1.586 nan 8.290 nan 0.000 0.533 340 S N 0.539 116.272 115.700 0.054 0.000 2.420 340 S HA -0.126 4.347 4.470 0.005 0.000 0.237 340 S C 2.182 176.871 174.600 0.148 0.000 1.023 340 S CA 1.461 59.681 58.200 0.033 0.000 0.991 340 S CB -0.433 62.749 63.200 -0.030 0.000 0.792 340 S HN 0.110 nan 8.310 nan 0.000 0.488 341 V N 1.996 121.986 119.914 0.126 0.000 2.548 341 V HA -0.053 4.070 4.120 0.005 0.000 0.249 341 V C 2.374 178.550 176.094 0.137 0.000 1.055 341 V CA 1.017 63.388 62.300 0.118 0.000 1.065 341 V CB -0.760 31.113 31.823 0.083 0.000 0.681 341 V HN 0.475 nan 8.190 nan 0.000 0.462 342 I N -0.537 120.121 120.570 0.145 0.000 2.454 342 I HA -0.124 4.048 4.170 0.005 0.000 0.254 342 I C 1.112 177.113 176.117 -0.193 0.000 1.156 342 I CA 1.300 62.603 61.300 0.005 0.000 1.433 342 I CB -1.003 36.959 38.000 -0.062 0.000 1.082 342 I HN 0.250 nan 8.210 nan 0.000 0.432 343 F N 2.472 122.358 119.950 -0.107 0.000 2.640 343 F HA 0.143 4.673 4.527 0.005 0.000 0.354 343 F C 1.487 177.353 175.800 0.109 0.000 1.213 343 F CA -0.731 57.232 58.000 -0.062 0.000 1.314 343 F CB -0.754 38.222 39.000 -0.039 0.000 1.679 343 F HN -0.068 nan 8.300 nan 0.000 0.622 344 S N -0.875 114.959 115.700 0.223 0.000 2.606 344 S HA 0.093 4.566 4.470 0.005 0.000 0.257 344 S C 1.453 176.210 174.600 0.262 0.000 1.327 344 S CA -0.413 57.931 58.200 0.240 0.000 0.984 344 S CB 0.997 64.350 63.200 0.255 0.000 0.941 344 S HN 0.344 nan 8.310 nan 0.000 0.576 345 S N 0.789 116.606 115.700 0.196 0.000 2.428 345 S HA -0.044 4.429 4.470 0.005 0.000 0.230 345 S C 1.640 176.347 174.600 0.178 0.000 1.014 345 S CA 1.144 59.440 58.200 0.159 0.000 0.957 345 S CB -0.523 62.746 63.200 0.114 0.000 0.784 345 S HN 0.760 nan 8.310 nan 0.000 0.499 346 E N 1.053 121.394 120.200 0.235 0.000 2.047 346 E HA -0.024 4.329 4.350 0.005 0.000 0.191 346 E C 1.579 178.399 176.600 0.367 0.000 0.987 346 E CA 0.716 57.287 56.400 0.284 0.000 0.799 346 E CB -0.411 29.480 29.700 0.320 0.000 0.752 346 E HN 0.530 nan 8.360 nan 0.000 0.449 347 F N 1.469 121.552 119.950 0.222 0.000 2.075 347 F HA -0.214 4.316 4.527 0.005 0.000 0.297 347 F C 2.098 177.874 175.800 -0.040 0.000 1.113 347 F CA 1.771 59.719 58.000 -0.087 0.000 1.218 347 F CB -0.738 38.071 39.000 -0.317 0.000 0.984 347 F HN -0.070 nan 8.300 nan 0.000 0.472 348 T N 0.584 115.146 114.554 0.013 0.000 2.699 348 T HA -0.253 4.100 4.350 0.005 0.000 0.268 348 T C 1.733 176.370 174.700 -0.105 0.000 1.036 348 T CA 2.058 64.111 62.100 -0.078 0.000 1.147 348 T CB -0.665 68.254 68.868 0.085 0.000 0.862 348 T HN 0.430 nan 8.240 nan 0.000 0.446 349 N N 0.132 118.824 118.700 -0.015 0.000 2.142 349 N HA -0.120 4.622 4.740 0.005 0.000 0.186 349 N C 2.018 177.513 175.510 -0.024 0.000 1.023 349 N CA 0.959 54.009 53.050 -0.000 0.000 0.852 349 N CB -0.087 38.428 38.487 0.048 0.000 0.998 349 N HN 0.303 nan 8.380 nan 0.000 0.424 350 E N 1.915 122.105 120.200 -0.017 0.000 2.058 350 E HA -0.183 4.170 4.350 0.005 0.000 0.194 350 E C 1.728 178.279 176.600 -0.081 0.000 0.997 350 E CA 1.230 57.630 56.400 0.002 0.000 0.801 350 E CB -0.294 29.471 29.700 0.109 0.000 0.746 350 E HN 0.591 nan 8.360 nan 0.000 0.450 351 I N -2.550 117.869 120.570 -0.252 0.000 3.564 351 I HA 0.277 4.450 4.170 0.005 0.000 0.294 351 I C 2.010 178.024 176.117 -0.172 0.000 1.289 351 I CA 0.664 61.825 61.300 -0.233 0.000 1.325 351 I CB -0.278 37.469 38.000 -0.421 0.000 1.039 351 I HN 0.105 nan 8.210 nan 0.000 0.474 352 A N 2.951 125.696 122.820 -0.124 0.000 1.944 352 A HA -0.339 3.984 4.320 0.005 0.000 0.222 352 A C 1.937 179.508 177.584 -0.021 0.000 1.237 352 A CA 2.703 54.701 52.037 -0.065 0.000 0.668 352 A CB -0.978 18.003 19.000 -0.031 0.000 0.830 352 A HN 0.798 nan 8.150 nan 0.000 0.471 353 D N -2.421 117.973 120.400 -0.011 0.000 2.340 353 D HA 0.089 4.732 4.640 0.005 0.000 0.217 353 D C 1.403 177.717 176.300 0.024 0.000 1.081 353 D CA 0.204 54.213 54.000 0.015 0.000 0.842 353 D CB -0.065 40.738 40.800 0.006 0.000 0.934 353 D HN 0.632 nan 8.370 nan 0.000 0.511 354 R N -0.600 119.902 120.500 0.005 0.000 2.551 354 R HA 0.283 4.626 4.340 0.005 0.000 0.202 354 R C 1.079 177.320 176.300 -0.097 0.000 0.861 354 R CA 0.305 56.406 56.100 0.001 0.000 1.018 354 R CB 0.939 31.250 30.300 0.019 0.000 1.435 354 R HN 0.056 nan 8.270 nan 0.000 0.659 355 G N 1.288 109.779 108.800 -0.515 0.000 2.454 355 G HA2 0.594 4.557 3.960 0.005 0.000 0.329 355 G HA3 0.594 4.557 3.960 0.005 0.000 0.329 355 G C -1.773 172.635 174.900 -0.819 0.000 1.177 355 G CA -0.346 44.000 45.100 -1.256 0.000 0.951 355 G HN -0.069 nan 8.290 nan 0.000 0.485 356 L N 0.952 121.583 121.223 -0.987 0.000 2.438 356 L HA 0.693 5.036 4.340 0.005 0.000 0.270 356 L C -1.414 175.243 176.870 -0.354 0.000 0.972 356 L CA -0.749 53.560 54.840 -0.884 0.000 0.831 356 L CB 1.805 42.796 42.059 -1.781 0.000 1.273 356 L HN 0.343 nan 8.230 nan 0.000 0.405 357 I N 4.559 125.035 120.570 -0.156 0.000 2.359 357 I HA 0.845 5.018 4.170 0.005 0.000 0.294 357 I C 0.076 176.113 176.117 -0.134 0.000 0.987 357 I CA -0.046 61.237 61.300 -0.028 0.000 1.225 357 I CB 1.631 39.662 38.000 0.052 0.000 1.366 357 I HN 0.796 nan 8.210 nan 0.000 0.466 358 A N 3.714 126.464 122.820 -0.116 0.000 2.556 358 A HA 0.668 4.991 4.320 0.005 0.000 0.294 358 A C 0.344 177.885 177.584 -0.073 0.000 1.091 358 A CA -0.371 51.610 52.037 -0.093 0.000 0.704 358 A CB 1.307 20.265 19.000 -0.070 0.000 1.300 358 A HN 0.550 nan 8.150 nan 0.000 0.406 359 S N -0.835 114.853 115.700 -0.021 0.000 2.446 359 S HA 0.136 4.609 4.470 0.005 0.000 0.225 359 S C -0.050 174.648 174.600 0.164 0.000 1.016 359 S CA 1.060 59.272 58.200 0.019 0.000 0.943 359 S CB -0.108 63.101 63.200 0.015 0.000 0.786 359 S HN 0.755 nan 8.310 nan 0.000 0.508 360 W N -0.139 121.144 121.300 -0.028 0.000 3.066 360 W HA 0.488 5.152 4.660 0.005 0.000 0.330 360 W C -2.111 174.421 176.519 0.020 0.000 1.253 360 W CA -1.342 56.006 57.345 0.006 0.000 1.187 360 W CB 0.877 30.333 29.460 -0.007 0.000 1.434 360 W HN 0.088 nan 8.180 nan 0.000 0.572 361 C N 3.014 121.447 119.300 -1.445 0.000 3.302 361 C HA 0.595 5.057 4.460 0.005 0.000 0.347 361 C C -2.786 171.165 174.990 -1.731 0.000 1.218 361 C CA -1.592 56.587 59.018 -1.399 0.000 1.234 361 C CB 1.389 28.811 27.740 -0.529 0.000 1.551 361 C HN 0.585 nan 8.230 nan 0.000 0.501 362 P HA 0.141 nan 4.420 nan 0.000 0.268 362 P C 0.644 177.724 177.300 -0.366 0.000 1.541 362 P CA 0.829 63.600 63.100 -0.548 0.000 1.093 362 P CB 1.009 32.577 31.700 -0.219 0.000 1.551 363 Q N 2.951 122.567 119.800 -0.307 0.000 2.118 363 Q HA -0.304 4.039 4.340 0.005 0.000 0.211 363 Q C 1.583 177.436 176.000 -0.244 0.000 0.998 363 Q CA 2.663 58.323 55.803 -0.239 0.000 0.872 363 Q CB -0.424 28.276 28.738 -0.064 0.000 0.925 363 Q HN 0.371 nan 8.270 nan 0.000 0.414 364 D N -0.548 119.770 120.400 -0.136 0.000 2.103 364 D HA -0.218 4.425 4.640 0.005 0.000 0.190 364 D C 1.570 177.790 176.300 -0.134 0.000 0.997 364 D CA 2.111 56.047 54.000 -0.106 0.000 0.833 364 D CB 0.017 40.797 40.800 -0.033 0.000 0.961 364 D HN 0.303 nan 8.370 nan 0.000 0.447 365 K N -0.301 120.025 120.400 -0.123 0.000 2.097 365 K HA -0.094 4.228 4.320 0.005 0.000 0.206 365 K C 2.235 178.752 176.600 -0.139 0.000 1.049 365 K CA 0.997 57.221 56.287 -0.105 0.000 0.933 365 K CB -0.083 32.370 32.500 -0.079 0.000 0.717 365 K HN 0.129 nan 8.250 nan 0.000 0.442 366 V N 1.986 121.740 119.914 -0.266 0.000 2.270 366 V HA -0.217 3.906 4.120 0.005 0.000 0.245 366 V C 2.284 178.143 176.094 -0.391 0.000 1.043 366 V CA 1.484 63.554 62.300 -0.383 0.000 1.014 366 V CB -0.424 30.972 31.823 -0.712 0.000 0.645 366 V HN 0.268 nan 8.190 nan 0.000 0.447 367 L N 0.447 121.385 121.223 -0.473 0.000 2.081 367 L HA -0.211 4.132 4.340 0.005 0.000 0.212 367 L C 2.057 178.819 176.870 -0.179 0.000 1.080 367 L CA 1.528 56.150 54.840 -0.363 0.000 0.754 367 L CB -0.532 41.320 42.059 -0.344 0.000 0.893 367 L HN 0.457 nan 8.230 nan 0.000 0.433 368 N N -1.871 116.745 118.700 -0.141 0.000 2.398 368 N HA -0.063 4.680 4.740 0.005 0.000 0.188 368 N C 0.457 175.924 175.510 -0.072 0.000 1.122 368 N CA 0.130 53.126 53.050 -0.090 0.000 0.866 368 N CB 0.011 38.448 38.487 -0.084 0.000 0.970 368 N HN 0.316 nan 8.380 nan 0.000 0.462 369 H N 2.969 121.958 119.070 -0.135 0.000 2.683 369 H HA 0.078 4.637 4.556 0.005 0.000 0.339 369 H C -1.371 173.908 175.328 -0.083 0.000 1.081 369 H CA -1.091 54.893 56.048 -0.107 0.000 1.432 369 H CB 1.609 31.299 29.762 -0.120 0.000 1.462 369 H HN 0.005 nan 8.280 nan 0.000 0.557 370 P HA -0.155 nan 4.420 nan 0.000 0.223 370 P C 1.188 178.549 177.300 0.102 0.000 1.144 370 P CA 1.206 64.277 63.100 -0.047 0.000 0.783 370 P CB 0.218 31.830 31.700 -0.147 0.000 0.771 371 S N -1.016 114.889 115.700 0.341 0.000 2.461 371 S HA -0.010 4.463 4.470 0.005 0.000 0.228 371 S C 1.183 175.828 174.600 0.076 0.000 1.005 371 S CA -0.028 58.261 58.200 0.149 0.000 0.942 371 S CB -0.818 62.399 63.200 0.028 0.000 0.776 371 S HN -0.090 nan 8.310 nan 0.000 0.514 372 I N 2.906 123.528 120.570 0.086 0.000 2.598 372 I HA 0.225 4.398 4.170 0.005 0.000 0.284 372 I C 1.476 177.639 176.117 0.076 0.000 1.140 372 I CA 0.270 61.612 61.300 0.068 0.000 1.420 372 I CB 0.141 38.157 38.000 0.027 0.000 1.387 372 I HN 0.374 nan 8.210 nan 0.000 0.553 373 G N 4.582 113.440 108.800 0.096 0.000 2.944 373 G HA2 0.467 4.430 3.960 0.005 0.000 0.220 373 G HA3 0.467 4.430 3.960 0.005 0.000 0.220 373 G C 0.497 175.466 174.900 0.115 0.000 1.100 373 G CA 0.335 45.489 45.100 0.090 0.000 0.780 373 G HN 0.848 nan 8.290 nan 0.000 0.539 374 G N -0.754 108.139 108.800 0.155 0.000 2.673 374 G HA2 0.447 4.410 3.960 0.005 0.000 0.292 374 G HA3 0.447 4.410 3.960 0.005 0.000 0.292 374 G C -2.229 172.851 174.900 0.300 0.000 1.450 374 G CA -0.708 44.505 45.100 0.189 0.000 0.837 374 G HN 0.227 nan 8.290 nan 0.000 0.505 375 F N 2.091 122.091 119.950 0.083 0.000 2.553 375 F HA 0.568 5.098 4.527 0.004 0.000 0.335 375 F C -1.135 174.641 175.800 -0.040 0.000 1.148 375 F CA -2.045 55.990 58.000 0.059 0.000 0.963 375 F CB 1.358 40.437 39.000 0.133 0.000 1.217 375 F HN 0.262 nan 8.300 nan 0.000 0.441 376 L N 5.628 126.737 121.223 -0.189 0.000 2.281 376 L HA 0.470 4.813 4.340 0.005 0.000 0.285 376 L C 0.309 176.644 176.870 -0.892 0.000 1.074 376 L CA 0.221 54.802 54.840 -0.432 0.000 0.817 376 L CB 0.793 42.602 42.059 -0.418 0.000 1.168 376 L HN 0.821 nan 8.230 nan 0.000 0.434 377 T N 1.032 115.202 114.554 -0.640 0.000 2.739 377 T HA 0.305 4.658 4.350 0.005 0.000 0.303 377 T C 0.692 175.459 174.700 0.111 0.000 1.389 377 T CA -0.465 61.303 62.100 -0.553 0.000 1.001 377 T CB 1.072 69.311 68.868 -1.047 0.000 1.436 377 T HN 0.583 nan 8.240 nan 0.000 0.500 378 H N 0.030 119.288 119.070 0.314 0.000 2.548 378 H HA 0.185 4.744 4.556 0.005 0.000 0.268 378 H C 1.197 176.658 175.328 0.221 0.000 0.975 378 H CA 0.816 57.062 56.048 0.329 0.000 1.195 378 H CB -0.518 29.422 29.762 0.296 0.000 1.397 378 H HN 0.717 nan 8.280 nan 0.000 0.572 379 c N 1.097 119.848 118.600 0.251 0.000 4.545 379 c HA -0.099 4.473 4.570 0.005 0.000 0.300 379 c C 1.688 175.961 174.090 0.305 0.000 1.337 379 c CA 0.103 56.571 56.329 0.232 0.000 2.032 379 c CB -2.370 40.278 42.510 0.230 0.000 1.236 379 c HN 0.732 nan 8.230 nan 0.000 0.774 380 G N -1.096 107.896 108.800 0.321 0.000 2.634 380 G HA2 0.306 4.269 3.960 0.005 0.000 0.255 380 G HA3 0.306 4.269 3.960 0.005 0.000 0.255 380 G C 0.785 175.928 174.900 0.404 0.000 1.205 380 G CA 0.254 45.560 45.100 0.344 0.000 0.884 380 G HN 0.684 nan 8.290 nan 0.000 0.549 381 W N 0.272 121.665 121.300 0.155 0.000 2.358 381 W HA -0.158 4.504 4.660 0.003 0.000 0.303 381 W C 2.024 178.644 176.519 0.169 0.000 1.208 381 W CA 1.053 58.485 57.345 0.144 0.000 1.274 381 W CB 0.199 29.706 29.460 0.078 0.000 1.138 381 W HN 0.520 nan 8.180 nan 0.000 0.515 382 N N 0.174 118.979 118.700 0.175 0.000 2.120 382 N HA -0.157 4.586 4.740 0.005 0.000 0.188 382 N C 1.770 177.323 175.510 0.072 0.000 1.024 382 N CA 1.846 54.940 53.050 0.074 0.000 0.852 382 N CB -0.898 37.697 38.487 0.181 0.000 1.003 382 N HN 0.010 nan 8.380 nan 0.000 0.424 383 S N 0.237 116.051 115.700 0.191 0.000 2.368 383 S HA -0.070 4.403 4.470 0.005 0.000 0.225 383 S C 2.032 176.785 174.600 0.255 0.000 1.030 383 S CA 1.287 59.677 58.200 0.316 0.000 0.999 383 S CB -0.347 63.078 63.200 0.374 0.000 0.844 383 S HN 0.417 nan 8.310 nan 0.000 0.459 384 T N 2.109 116.732 114.554 0.115 0.000 2.652 384 T HA -0.135 4.218 4.350 0.005 0.000 0.267 384 T C 2.350 176.942 174.700 -0.181 0.000 1.039 384 T CA 1.950 64.068 62.100 0.031 0.000 1.153 384 T CB -0.950 67.968 68.868 0.083 0.000 0.863 384 T HN 0.750 nan 8.240 nan 0.000 0.428 385 T N 0.986 115.257 114.554 -0.470 0.000 2.746 385 T HA -0.087 4.266 4.350 0.005 0.000 0.267 385 T C 1.782 176.379 174.700 -0.171 0.000 1.039 385 T CA 1.319 63.157 62.100 -0.437 0.000 1.142 385 T CB -0.427 68.109 68.868 -0.554 0.000 0.866 385 T HN 0.442 nan 8.240 nan 0.000 0.444 386 E N 0.857 121.005 120.200 -0.088 0.000 2.077 386 E HA -0.072 4.281 4.350 0.005 0.000 0.193 386 E C 2.511 179.102 176.600 -0.014 0.000 0.989 386 E CA 1.125 57.505 56.400 -0.032 0.000 0.800 386 E CB -0.227 29.475 29.700 0.004 0.000 0.746 386 E HN 0.484 nan 8.360 nan 0.000 0.452 387 S N 0.151 115.892 115.700 0.068 0.000 2.383 387 S HA -0.087 4.385 4.470 0.005 0.000 0.227 387 S C 1.919 176.550 174.600 0.051 0.000 1.026 387 S CA 0.642 58.914 58.200 0.121 0.000 0.981 387 S CB -0.109 63.309 63.200 0.363 0.000 0.818 387 S HN 0.173 nan 8.310 nan 0.000 0.472 388 I N 0.726 121.295 120.570 -0.002 0.000 2.226 388 I HA -0.216 3.957 4.170 0.005 0.000 0.245 388 I C 2.250 178.343 176.117 -0.039 0.000 1.100 388 I CA 0.930 62.206 61.300 -0.041 0.000 1.374 388 I CB -0.412 37.515 38.000 -0.122 0.000 1.057 388 I HN 0.391 nan 8.210 nan 0.000 0.413 389 C N 0.661 119.929 119.300 -0.054 0.000 2.432 389 C HA 0.008 4.471 4.460 0.005 0.000 0.282 389 C C 2.783 177.741 174.990 -0.054 0.000 1.388 389 C CA 0.821 59.800 59.018 -0.064 0.000 1.777 389 C CB -1.230 26.470 27.740 -0.067 0.000 1.882 389 C HN 0.570 nan 8.230 nan 0.000 0.520 390 A N -0.485 122.310 122.820 -0.041 0.000 2.238 390 A HA 0.455 4.778 4.320 0.005 0.000 0.210 390 A C 1.718 179.289 177.584 -0.021 0.000 1.179 390 A CA 1.023 53.035 52.037 -0.042 0.000 0.827 390 A CB -0.578 18.385 19.000 -0.060 0.000 0.856 390 A HN 1.120 nan 8.150 nan 0.000 0.488 391 G N -0.708 108.089 108.800 -0.006 0.000 2.246 391 G HA2 -0.155 3.808 3.960 0.005 0.000 0.273 391 G HA3 -0.155 3.808 3.960 0.005 0.000 0.273 391 G C -0.065 174.858 174.900 0.039 0.000 1.055 391 G CA 0.309 45.417 45.100 0.012 0.000 0.851 391 G HN 0.858 nan 8.290 nan 0.000 0.500 392 V N 0.771 120.723 119.914 0.063 0.000 2.384 392 V HA 0.455 4.578 4.120 0.005 0.000 0.287 392 V C -1.564 174.622 176.094 0.155 0.000 1.020 392 V CA -1.825 60.537 62.300 0.104 0.000 0.850 392 V CB 1.977 33.864 31.823 0.107 0.000 0.987 392 V HN 0.124 nan 8.190 nan 0.000 0.436 393 P HA 0.277 nan 4.420 nan 0.000 0.269 393 P C -0.495 176.917 177.300 0.187 0.000 1.215 393 P CA 0.104 63.297 63.100 0.155 0.000 0.780 393 P CB 0.499 32.273 31.700 0.124 0.000 0.898 394 M N 1.303 121.006 119.600 0.171 0.000 2.761 394 M HA 0.544 5.027 4.480 0.005 0.000 0.305 394 M C -1.033 175.324 176.300 0.094 0.000 1.235 394 M CA -0.891 54.490 55.300 0.136 0.000 0.850 394 M CB 1.511 34.187 32.600 0.126 0.000 1.744 394 M HN 0.018 nan 8.290 nan 0.000 0.480 395 L N 1.104 122.351 121.223 0.040 0.000 2.415 395 L HA 0.458 4.800 4.340 0.005 0.000 0.268 395 L C -1.459 175.462 176.870 0.084 0.000 0.984 395 L CA -0.151 54.728 54.840 0.065 0.000 0.853 395 L CB 1.399 43.487 42.059 0.048 0.000 1.215 395 L HN 0.775 nan 8.230 nan 0.000 0.419 396 c N 3.214 121.902 118.600 0.147 0.000 2.388 396 c HA 0.438 5.010 4.570 0.005 0.000 0.362 396 c C -0.356 173.956 174.090 0.369 0.000 1.266 396 c CA -0.495 55.966 56.329 0.220 0.000 2.028 396 c CB 0.511 43.137 42.510 0.193 0.000 2.440 396 c HN 0.876 nan 8.230 nan 0.000 0.547 397 W N 6.580 128.007 121.300 0.213 0.000 2.104 397 W HA 0.337 5.000 4.660 0.005 0.000 0.291 397 W C -2.446 174.277 176.519 0.340 0.000 0.936 397 W CA -2.738 54.749 57.345 0.237 0.000 1.856 397 W CB 0.415 30.002 29.460 0.213 0.000 2.036 397 W HN 0.494 nan 8.180 nan 0.000 0.393 398 P HA -0.087 nan 4.420 nan 0.000 0.262 398 P C 0.157 177.419 177.300 -0.063 0.000 1.199 398 P CA 0.586 63.748 63.100 0.103 0.000 0.763 398 P CB 0.852 32.586 31.700 0.058 0.000 0.790 399 F N 6.340 126.173 119.950 -0.195 0.000 2.390 399 F HA 0.291 4.820 4.527 0.004 0.000 0.281 399 F C 0.512 176.281 175.800 -0.052 0.000 1.016 399 F CA 0.527 58.335 58.000 -0.321 0.000 1.286 399 F CB 0.331 38.949 39.000 -0.637 0.000 1.134 399 F HN 0.337 nan 8.300 nan 0.000 0.597 400 F N -1.751 118.128 119.950 -0.118 0.000 2.985 400 F HA 0.593 5.124 4.527 0.005 0.000 0.322 400 F C 0.258 175.949 175.800 -0.181 0.000 1.187 400 F CA -0.978 56.883 58.000 -0.231 0.000 0.910 400 F CB 0.480 39.364 39.000 -0.194 0.000 1.411 400 F HN 0.343 nan 8.300 nan 0.000 0.492 401 A N 1.662 123.748 122.820 -1.223 0.000 5.382 401 A HA -0.350 3.973 4.320 0.005 0.000 0.307 401 A C 0.953 178.132 177.584 -0.676 0.000 1.937 401 A CA 1.608 52.784 52.037 -1.435 0.000 0.715 401 A CB -2.445 15.625 19.000 -1.550 0.000 1.293 401 A HN 1.495 nan 8.150 nan 0.000 0.374 402 D N 0.371 120.527 120.400 -0.407 0.000 2.336 402 D HA 0.096 4.739 4.640 0.005 0.000 0.229 402 D C 1.402 177.681 176.300 -0.035 0.000 1.061 402 D CA 1.095 54.993 54.000 -0.169 0.000 0.875 402 D CB -0.435 40.299 40.800 -0.110 0.000 0.904 402 D HN 0.727 nan 8.370 nan 0.000 0.525 403 Q N 0.489 120.271 119.800 -0.031 0.000 2.046 403 Q HA -0.049 4.293 4.340 0.005 0.000 0.200 403 Q C -0.497 175.546 176.000 0.071 0.000 0.975 403 Q CA 1.480 57.338 55.803 0.092 0.000 0.836 403 Q CB -0.868 27.959 28.738 0.148 0.000 0.896 403 Q HN 0.378 nan 8.270 nan 0.000 0.428 404 P HA -0.089 nan 4.420 nan 0.000 0.221 404 P C 0.859 178.149 177.300 -0.015 0.000 1.150 404 P CA 1.309 64.394 63.100 -0.025 0.000 0.800 404 P CB 0.012 31.661 31.700 -0.084 0.000 0.787 405 T N 0.241 114.814 114.554 0.031 0.000 2.708 405 T HA -0.116 4.237 4.350 0.005 0.000 0.266 405 T C 1.410 176.242 174.700 0.221 0.000 1.037 405 T CA 1.694 63.888 62.100 0.157 0.000 1.146 405 T CB -0.833 68.126 68.868 0.151 0.000 0.865 405 T HN 0.121 nan 8.240 nan 0.000 0.435 406 D N 0.443 120.958 120.400 0.193 0.000 2.117 406 D HA -0.056 4.587 4.640 0.005 0.000 0.198 406 D C 2.300 178.756 176.300 0.259 0.000 0.982 406 D CA 0.533 54.712 54.000 0.299 0.000 0.828 406 D CB -0.797 40.248 40.800 0.408 0.000 0.967 406 D HN 0.346 nan 8.370 nan 0.000 0.464 407 C N 1.043 120.448 119.300 0.176 0.000 2.413 407 C HA -0.117 4.345 4.460 0.005 0.000 0.276 407 C C 2.768 177.785 174.990 0.046 0.000 1.248 407 C CA 1.065 60.159 59.018 0.125 0.000 1.742 407 C CB -0.813 26.980 27.740 0.088 0.000 2.017 407 C HN 0.243 nan 8.230 nan 0.000 0.481 408 R N -0.756 119.725 120.500 -0.032 0.000 2.096 408 R HA -0.103 4.240 4.340 0.005 0.000 0.235 408 R C 1.966 178.153 176.300 -0.189 0.000 1.127 408 R CA 2.193 58.185 56.100 -0.179 0.000 0.968 408 R CB -0.832 29.185 30.300 -0.470 0.000 0.861 408 R HN 0.551 nan 8.270 nan 0.000 0.440 409 F N 0.166 119.951 119.950 -0.275 0.000 2.128 409 F HA 0.008 4.538 4.527 0.005 0.000 0.295 409 F C 2.080 177.531 175.800 -0.581 0.000 1.100 409 F CA 1.322 58.920 58.000 -0.670 0.000 1.260 409 F CB -0.124 38.130 39.000 -1.244 0.000 1.009 409 F HN -0.038 nan 8.300 nan 0.000 0.476 410 I N -1.046 119.536 120.570 0.021 0.000 2.208 410 I HA -0.392 3.781 4.170 0.005 0.000 0.245 410 I C 2.292 178.523 176.117 0.190 0.000 1.097 410 I CA 1.170 62.677 61.300 0.345 0.000 1.363 410 I CB -0.564 37.654 38.000 0.365 0.000 1.051 410 I HN 0.272 nan 8.210 nan 0.000 0.413 411 C N 0.360 119.702 119.300 0.070 0.000 2.544 411 C HA -0.032 4.431 4.460 0.005 0.000 0.280 411 C C 2.446 177.427 174.990 -0.015 0.000 1.295 411 C CA 0.858 59.897 59.018 0.035 0.000 1.702 411 C CB -1.281 26.464 27.740 0.007 0.000 2.090 411 C HN 0.533 nan 8.230 nan 0.000 0.493 412 N N 0.086 118.723 118.700 -0.104 0.000 2.415 412 N HA 0.001 4.743 4.740 0.005 0.000 0.174 412 N C 1.579 176.983 175.510 -0.177 0.000 1.048 412 N CA 0.448 53.416 53.050 -0.136 0.000 0.895 412 N CB -0.048 38.331 38.487 -0.179 0.000 1.036 412 N HN 0.504 nan 8.380 nan 0.000 0.449 413 E N -0.318 119.697 120.200 -0.309 0.000 2.057 413 E HA 0.044 4.396 4.350 0.005 0.000 0.191 413 E C 0.917 177.493 176.600 -0.040 0.000 0.959 413 E CA 0.890 57.082 56.400 -0.347 0.000 0.828 413 E CB -0.093 29.093 29.700 -0.856 0.000 0.800 413 E HN 0.239 nan 8.360 nan 0.000 0.460 414 W N 1.274 122.647 121.300 0.122 0.000 2.576 414 W HA 0.194 4.856 4.660 0.004 0.000 0.270 414 W C -0.120 176.460 176.519 0.102 0.000 1.255 414 W CA 0.867 58.294 57.345 0.138 0.000 1.314 414 W CB -0.530 29.044 29.460 0.190 0.000 1.101 414 W HN 0.242 nan 8.180 nan 0.000 0.595 415 E N -0.136 120.223 120.200 0.264 0.000 2.320 415 E HA -0.243 4.110 4.350 0.005 0.000 0.234 415 E C 0.583 177.302 176.600 0.198 0.000 1.183 415 E CA 0.728 57.233 56.400 0.175 0.000 0.713 415 E CB -2.134 27.640 29.700 0.122 0.000 1.226 415 E HN 0.499 nan 8.360 nan 0.000 0.382 416 I N -3.682 117.044 120.570 0.259 0.000 3.927 416 I HA 0.485 4.657 4.170 0.005 0.000 0.332 416 I C 0.790 177.025 176.117 0.196 0.000 1.485 416 I CA -0.063 61.370 61.300 0.221 0.000 1.131 416 I CB 0.996 39.145 38.000 0.247 0.000 1.092 416 I HN 0.119 nan 8.210 nan 0.000 0.410 417 G N 0.899 109.806 108.800 0.178 0.000 2.495 417 G HA2 0.638 4.601 3.960 0.005 0.000 0.294 417 G HA3 0.638 4.601 3.960 0.005 0.000 0.294 417 G C -1.598 173.371 174.900 0.115 0.000 1.397 417 G CA -0.816 44.373 45.100 0.148 0.000 0.790 417 G HN 0.050 nan 8.290 nan 0.000 0.486 418 M N -0.094 119.565 119.600 0.099 0.000 2.658 418 M HA 0.479 4.961 4.480 0.005 0.000 0.295 418 M C -0.720 175.634 176.300 0.090 0.000 1.248 418 M CA -0.738 54.609 55.300 0.078 0.000 0.843 418 M CB 3.012 35.648 32.600 0.060 0.000 1.749 418 M HN 0.641 nan 8.290 nan 0.000 0.464 419 E N 1.465 121.713 120.200 0.080 0.000 2.204 419 E HA 0.557 4.910 4.350 0.005 0.000 0.276 419 E C -1.607 175.059 176.600 0.111 0.000 0.974 419 E CA -0.506 55.958 56.400 0.106 0.000 0.815 419 E CB 1.266 31.015 29.700 0.081 0.000 1.119 419 E HN 0.528 nan 8.360 nan 0.000 0.393 420 I N 3.435 124.112 120.570 0.178 0.000 2.353 420 I HA 0.148 4.321 4.170 0.005 0.000 0.293 420 I C -0.103 176.151 176.117 0.229 0.000 0.992 420 I CA -0.913 60.477 61.300 0.150 0.000 1.268 420 I CB 1.289 39.365 38.000 0.127 0.000 1.387 420 I HN 0.516 nan 8.210 nan 0.000 0.478 421 D N 3.956 124.426 120.400 0.116 0.000 2.449 421 D HA -0.017 4.625 4.640 0.005 0.000 0.236 421 D C 1.321 177.797 176.300 0.293 0.000 1.149 421 D CA 0.347 54.427 54.000 0.132 0.000 0.878 421 D CB 0.915 41.740 40.800 0.042 0.000 1.198 421 D HN 0.543 nan 8.370 nan 0.000 0.446 422 T N 1.093 115.797 114.554 0.251 0.000 2.720 422 T HA -0.149 4.203 4.350 0.005 0.000 0.268 422 T C 0.826 175.757 174.700 0.385 0.000 1.037 422 T CA 0.857 63.145 62.100 0.313 0.000 1.144 422 T CB -0.068 68.842 68.868 0.071 0.000 0.864 422 T HN 0.319 nan 8.240 nan 0.000 0.444 423 N N 2.548 121.354 118.700 0.177 0.000 3.034 423 N HA 0.259 5.002 4.740 0.005 0.000 0.265 423 N C -0.474 175.042 175.510 0.010 0.000 1.166 423 N CA -0.063 53.047 53.050 0.101 0.000 1.081 423 N CB 0.731 39.241 38.487 0.038 0.000 1.378 423 N HN 0.169 nan 8.380 nan 0.000 0.520 424 V N 1.900 121.781 119.914 -0.056 0.000 2.694 424 V HA -0.027 4.095 4.120 0.005 0.000 0.306 424 V C -0.180 175.734 176.094 -0.301 0.000 1.054 424 V CA 0.435 62.529 62.300 -0.343 0.000 1.161 424 V CB 0.290 31.558 31.823 -0.925 0.000 0.916 424 V HN 0.308 nan 8.190 nan 0.000 0.490 425 K N 5.968 126.197 120.400 -0.285 0.000 2.482 425 K HA 0.338 4.661 4.320 0.005 0.000 0.251 425 K C 0.845 177.317 176.600 -0.214 0.000 0.936 425 K CA -0.566 55.601 56.287 -0.201 0.000 0.791 425 K CB 1.958 34.384 32.500 -0.123 0.000 1.213 425 K HN 0.841 nan 8.250 nan 0.000 0.428 426 R N 1.432 121.830 120.500 -0.170 0.000 2.103 426 R HA -0.234 4.109 4.340 0.005 0.000 0.242 426 R C 1.390 177.637 176.300 -0.088 0.000 1.142 426 R CA 1.941 57.967 56.100 -0.123 0.000 0.960 426 R CB -0.184 30.106 30.300 -0.017 0.000 0.858 426 R HN 0.743 nan 8.270 nan 0.000 0.439 427 E N 1.097 121.256 120.200 -0.069 0.000 2.038 427 E HA -0.227 4.126 4.350 0.005 0.000 0.195 427 E C 1.823 178.389 176.600 -0.057 0.000 1.000 427 E CA 1.819 58.189 56.400 -0.050 0.000 0.803 427 E CB 0.022 29.695 29.700 -0.044 0.000 0.750 427 E HN 0.604 nan 8.360 nan 0.000 0.448 428 E N 0.552 120.707 120.200 -0.075 0.000 2.152 428 E HA -0.128 4.225 4.350 0.005 0.000 0.192 428 E C 2.297 178.846 176.600 -0.085 0.000 0.983 428 E CA 0.445 56.803 56.400 -0.070 0.000 0.818 428 E CB -0.055 29.602 29.700 -0.072 0.000 0.758 428 E HN 0.338 nan 8.360 nan 0.000 0.467 429 L N 0.814 121.957 121.223 -0.133 0.000 2.017 429 L HA -0.167 4.176 4.340 0.005 0.000 0.208 429 L C 2.461 179.272 176.870 -0.098 0.000 1.073 429 L CA 1.303 56.048 54.840 -0.157 0.000 0.745 429 L CB -0.364 41.527 42.059 -0.279 0.000 0.894 429 L HN 0.129 nan 8.230 nan 0.000 0.432 430 A N -0.184 122.587 122.820 -0.081 0.000 1.940 430 A HA -0.262 4.061 4.320 0.005 0.000 0.219 430 A C 2.265 179.836 177.584 -0.023 0.000 1.176 430 A CA 1.869 53.880 52.037 -0.043 0.000 0.631 430 A CB -0.404 18.585 19.000 -0.018 0.000 0.814 430 A HN 0.414 nan 8.150 nan 0.000 0.446 431 K N -0.568 119.817 120.400 -0.026 0.000 2.026 431 K HA -0.041 4.282 4.320 0.005 0.000 0.208 431 K C 1.940 178.536 176.600 -0.007 0.000 1.048 431 K CA 1.402 57.681 56.287 -0.012 0.000 0.929 431 K CB -0.398 32.093 32.500 -0.016 0.000 0.713 431 K HN 0.483 nan 8.250 nan 0.000 0.439 432 L N 0.933 122.148 121.223 -0.014 0.000 2.012 432 L HA -0.224 4.119 4.340 0.005 0.000 0.210 432 L C 2.408 179.284 176.870 0.009 0.000 1.073 432 L CA 1.239 56.079 54.840 -0.000 0.000 0.748 432 L CB -0.475 41.581 42.059 -0.005 0.000 0.891 432 L HN 0.211 nan 8.230 nan 0.000 0.431 433 I N -0.124 120.445 120.570 -0.002 0.000 2.163 433 I HA -0.317 3.856 4.170 0.005 0.000 0.243 433 I C 2.256 178.389 176.117 0.026 0.000 1.085 433 I CA 1.263 62.569 61.300 0.010 0.000 1.347 433 I CB -0.469 37.524 38.000 -0.012 0.000 1.044 433 I HN 0.377 nan 8.210 nan 0.000 0.408 434 N N 0.480 119.192 118.700 0.021 0.000 2.188 434 N HA -0.211 4.532 4.740 0.005 0.000 0.184 434 N C 1.812 177.340 175.510 0.030 0.000 1.018 434 N CA 1.153 54.220 53.050 0.029 0.000 0.858 434 N CB -0.242 38.260 38.487 0.024 0.000 0.989 434 N HN 0.339 nan 8.380 nan 0.000 0.426 435 E N 1.150 121.366 120.200 0.026 0.000 2.058 435 E HA -0.083 4.270 4.350 0.005 0.000 0.194 435 E C 1.917 178.540 176.600 0.038 0.000 0.997 435 E CA 0.859 57.276 56.400 0.029 0.000 0.801 435 E CB -0.240 29.476 29.700 0.026 0.000 0.746 435 E HN 0.031 nan 8.360 nan 0.000 0.450 436 V N 0.769 120.710 119.914 0.045 0.000 2.307 436 V HA -0.212 3.911 4.120 0.005 0.000 0.245 436 V C 2.284 178.412 176.094 0.058 0.000 1.045 436 V CA 1.479 63.813 62.300 0.057 0.000 1.024 436 V CB -0.423 31.440 31.823 0.067 0.000 0.651 436 V HN 0.320 nan 8.190 nan 0.000 0.449 437 I N 0.072 120.676 120.570 0.055 0.000 2.353 437 I HA -0.052 4.120 4.170 0.005 0.000 0.248 437 I C 2.098 178.243 176.117 0.046 0.000 1.119 437 I CA 2.016 63.350 61.300 0.056 0.000 1.417 437 I CB -1.090 36.947 38.000 0.062 0.000 1.078 437 I HN 0.379 nan 8.210 nan 0.000 0.421 438 A N -0.418 122.426 122.820 0.040 0.000 2.474 438 A HA 0.505 4.828 4.320 0.005 0.000 0.221 438 A C 1.340 178.942 177.584 0.029 0.000 1.298 438 A CA 0.343 52.400 52.037 0.033 0.000 1.008 438 A CB -0.462 18.556 19.000 0.030 0.000 1.217 438 A HN 0.317 nan 8.150 nan 0.000 0.553 439 G N -0.419 108.400 108.800 0.031 0.000 2.651 439 G HA2 0.330 4.293 3.960 0.005 0.000 0.260 439 G HA3 0.330 4.293 3.960 0.005 0.000 0.260 439 G C 0.021 174.938 174.900 0.029 0.000 1.216 439 G CA 0.181 45.297 45.100 0.027 0.000 0.913 439 G HN 0.079 nan 8.290 nan 0.000 0.535 440 D N -0.308 120.107 120.400 0.026 0.000 2.149 440 D HA -0.060 4.583 4.640 0.005 0.000 0.201 440 D C 2.315 178.634 176.300 0.032 0.000 0.972 440 D CA 0.844 54.860 54.000 0.027 0.000 0.835 440 D CB 0.125 40.938 40.800 0.023 0.000 0.966 440 D HN 0.419 nan 8.370 nan 0.000 0.476 441 K N 0.509 120.929 120.400 0.033 0.000 2.097 441 K HA -0.081 4.242 4.320 0.005 0.000 0.206 441 K C 2.156 178.785 176.600 0.048 0.000 1.049 441 K CA 1.141 57.451 56.287 0.039 0.000 0.933 441 K CB -0.258 32.265 32.500 0.037 0.000 0.717 441 K HN 0.092 nan 8.250 nan 0.000 0.442 442 G N 1.882 110.710 108.800 0.047 0.000 2.418 442 G HA2 -0.262 3.701 3.960 0.005 0.000 0.217 442 G HA3 -0.262 3.701 3.960 0.005 0.000 0.217 442 G C 1.283 176.216 174.900 0.054 0.000 1.158 442 G CA 0.733 45.865 45.100 0.054 0.000 0.771 442 G HN 0.245 nan 8.290 nan 0.000 0.545 443 K N 0.449 120.876 120.400 0.045 0.000 2.057 443 K HA -0.043 4.280 4.320 0.005 0.000 0.207 443 K C 2.521 179.149 176.600 0.047 0.000 1.049 443 K CA 1.175 57.487 56.287 0.042 0.000 0.931 443 K CB -0.125 32.395 32.500 0.034 0.000 0.714 443 K HN 0.216 nan 8.250 nan 0.000 0.440 444 K N 0.483 120.912 120.400 0.049 0.000 2.097 444 K HA -0.041 4.282 4.320 0.005 0.000 0.205 444 K C 2.142 178.783 176.600 0.068 0.000 1.050 444 K CA 1.339 57.658 56.287 0.054 0.000 0.938 444 K CB -0.054 32.477 32.500 0.051 0.000 0.718 444 K HN 0.143 nan 8.250 nan 0.000 0.442 445 M N 0.693 120.338 119.600 0.075 0.000 2.175 445 M HA -0.118 4.364 4.480 0.005 0.000 0.264 445 M C 2.246 178.600 176.300 0.091 0.000 1.063 445 M CA 1.190 56.547 55.300 0.094 0.000 1.119 445 M CB -0.097 32.562 32.600 0.099 0.000 1.377 445 M HN -0.064 nan 8.290 nan 0.000 0.415 446 K N 0.730 121.176 120.400 0.075 0.000 2.097 446 K HA -0.189 4.134 4.320 0.005 0.000 0.205 446 K C 1.964 178.599 176.600 0.058 0.000 1.050 446 K CA 1.631 57.958 56.287 0.067 0.000 0.938 446 K CB -0.167 32.366 32.500 0.056 0.000 0.718 446 K HN 0.251 nan 8.250 nan 0.000 0.442 447 Q N 1.444 121.277 119.800 0.056 0.000 2.050 447 Q HA -0.123 4.219 4.340 0.005 0.000 0.202 447 Q C 1.686 177.722 176.000 0.060 0.000 0.980 447 Q CA 2.020 57.854 55.803 0.051 0.000 0.840 447 Q CB -0.026 28.741 28.738 0.048 0.000 0.898 447 Q HN 0.207 nan 8.270 nan 0.000 0.424 448 K N -0.346 120.101 120.400 0.078 0.000 2.148 448 K HA 0.003 4.326 4.320 0.005 0.000 0.204 448 K C 2.051 178.705 176.600 0.089 0.000 1.050 448 K CA 0.923 57.267 56.287 0.095 0.000 0.942 448 K CB -0.208 32.368 32.500 0.126 0.000 0.724 448 K HN 0.307 nan 8.250 nan 0.000 0.446 449 A N 1.314 124.184 122.820 0.084 0.000 1.873 449 A HA -0.144 4.178 4.320 0.005 0.000 0.215 449 A C 2.106 179.714 177.584 0.041 0.000 1.186 449 A CA 1.292 53.369 52.037 0.068 0.000 0.616 449 A CB -0.319 18.728 19.000 0.077 0.000 0.823 449 A HN 0.105 nan 8.150 nan 0.000 0.442 450 M N -0.360 119.262 119.600 0.038 0.000 2.213 450 M HA -0.135 4.348 4.480 0.005 0.000 0.263 450 M C 1.848 178.159 176.300 0.017 0.000 1.062 450 M CA 1.403 56.714 55.300 0.020 0.000 1.105 450 M CB -1.388 31.223 32.600 0.018 0.000 1.385 450 M HN 0.543 nan 8.290 nan 0.000 0.417 451 E N 0.213 120.434 120.200 0.035 0.000 2.072 451 E HA -0.125 4.228 4.350 0.005 0.000 0.191 451 E C 2.164 178.792 176.600 0.046 0.000 0.985 451 E CA 0.931 57.356 56.400 0.042 0.000 0.801 451 E CB -0.080 29.657 29.700 0.062 0.000 0.750 451 E HN 0.426 nan 8.360 nan 0.000 0.452 452 L N 0.961 122.218 121.223 0.057 0.000 2.093 452 L HA -0.180 4.162 4.340 0.005 0.000 0.208 452 L C 2.599 179.477 176.870 0.015 0.000 1.085 452 L CA 1.074 55.969 54.840 0.092 0.000 0.755 452 L CB -0.332 41.754 42.059 0.044 0.000 0.904 452 L HN 0.079 nan 8.230 nan 0.000 0.435 453 K N 0.953 121.339 120.400 -0.022 0.000 2.063 453 K HA -0.271 4.052 4.320 0.005 0.000 0.208 453 K C 2.236 178.770 176.600 -0.110 0.000 1.048 453 K CA 1.725 57.970 56.287 -0.070 0.000 0.928 453 K CB -0.042 32.433 32.500 -0.043 0.000 0.713 453 K HN 0.110 nan 8.250 nan 0.000 0.442 454 K N 0.806 121.162 120.400 -0.073 0.000 2.057 454 K HA -0.147 4.176 4.320 0.005 0.000 0.207 454 K C 1.803 178.328 176.600 -0.124 0.000 1.049 454 K CA 1.584 57.824 56.287 -0.079 0.000 0.931 454 K CB 0.082 32.559 32.500 -0.038 0.000 0.714 454 K HN 0.127 nan 8.250 nan 0.000 0.440 455 K N -0.069 120.253 120.400 -0.130 0.000 2.155 455 K HA -0.038 4.284 4.320 0.005 0.000 0.203 455 K C 2.146 178.421 176.600 -0.541 0.000 1.052 455 K CA 0.894 57.070 56.287 -0.186 0.000 0.948 455 K CB -0.036 32.474 32.500 0.018 0.000 0.728 455 K HN 0.166 nan 8.250 nan 0.000 0.448 456 A N 2.054 124.420 122.820 -0.758 0.000 1.933 456 A HA -0.207 4.116 4.320 0.005 0.000 0.218 456 A C 1.884 179.181 177.584 -0.479 0.000 1.175 456 A CA 1.493 52.929 52.037 -1.001 0.000 0.628 456 A CB -0.298 18.338 19.000 -0.606 0.000 0.814 456 A HN 0.315 nan 8.150 nan 0.000 0.444 457 E N -0.342 119.679 120.200 -0.298 0.000 2.112 457 E HA -0.138 4.215 4.350 0.005 0.000 0.190 457 E C 1.932 178.437 176.600 -0.159 0.000 0.979 457 E CA 1.093 57.382 56.400 -0.185 0.000 0.814 457 E CB -0.164 29.455 29.700 -0.135 0.000 0.762 457 E HN 0.743 nan 8.360 nan 0.000 0.460 458 E N 0.930 121.036 120.200 -0.156 0.000 2.106 458 E HA -0.118 4.235 4.350 0.005 0.000 0.192 458 E C 1.866 178.411 176.600 -0.092 0.000 0.984 458 E CA 0.514 56.850 56.400 -0.107 0.000 0.806 458 E CB -0.029 29.625 29.700 -0.077 0.000 0.750 458 E HN 0.183 nan 8.360 nan 0.000 0.458 459 N N 0.666 119.290 118.700 -0.126 0.000 2.309 459 N HA -0.080 4.662 4.740 0.005 0.000 0.182 459 N C 1.258 176.775 175.510 0.010 0.000 1.018 459 N CA 1.472 54.492 53.050 -0.049 0.000 0.876 459 N CB 0.134 38.567 38.487 -0.090 0.000 0.972 459 N HN 0.207 nan 8.380 nan 0.000 0.434 460 T N -1.204 113.325 114.554 -0.041 0.000 3.264 460 T HA 0.288 4.641 4.350 0.005 0.000 0.257 460 T C 0.394 175.071 174.700 -0.040 0.000 0.976 460 T CA -0.664 61.452 62.100 0.026 0.000 0.908 460 T CB -0.111 68.755 68.868 -0.002 0.000 1.082 460 T HN 0.251 nan 8.240 nan 0.000 0.567 461 R N -1.552 118.845 120.500 -0.171 0.000 2.764 461 R HA 0.663 5.006 4.340 0.005 0.000 0.270 461 R C -3.463 172.436 176.300 -0.669 0.000 1.014 461 R CA -2.426 53.405 56.100 -0.448 0.000 0.904 461 R CB -0.296 29.846 30.300 -0.264 0.000 1.236 461 R HN -0.172 nan 8.270 nan 0.000 0.466 462 P HA -0.077 nan 4.420 nan 0.000 0.263 462 P C 0.573 177.762 177.300 -0.184 0.000 1.162 462 P CA 2.393 65.159 63.100 -0.556 0.000 0.758 462 P CB 0.406 31.911 31.700 -0.325 0.000 0.773 463 G N 1.689 110.486 108.800 -0.005 0.000 2.268 463 G HA2 -0.164 3.799 3.960 0.005 0.000 0.240 463 G HA3 -0.164 3.799 3.960 0.005 0.000 0.240 463 G C 0.585 175.519 174.900 0.057 0.000 1.010 463 G CA -0.162 44.955 45.100 0.028 0.000 0.618 463 G HN 0.905 nan 8.290 nan 0.000 0.516 464 G N -1.014 107.825 108.800 0.065 0.000 2.420 464 G HA2 0.452 4.414 3.960 0.005 0.000 0.284 464 G HA3 0.452 4.414 3.960 0.005 0.000 0.284 464 G C 1.186 176.183 174.900 0.162 0.000 1.177 464 G CA 0.436 45.590 45.100 0.090 0.000 0.841 464 G HN 0.619 nan 8.290 nan 0.000 0.527 465 C N 0.635 120.017 119.300 0.137 0.000 2.429 465 C HA -0.068 4.394 4.460 0.005 0.000 0.277 465 C C 3.229 178.317 174.990 0.164 0.000 1.262 465 C CA 1.251 60.358 59.018 0.148 0.000 1.733 465 C CB -0.722 27.103 27.740 0.142 0.000 2.010 465 C HN 0.745 nan 8.230 nan 0.000 0.483 466 S N -0.440 115.364 115.700 0.175 0.000 2.356 466 S HA -0.197 4.276 4.470 0.005 0.000 0.223 466 S C 1.620 176.312 174.600 0.153 0.000 1.032 466 S CA 1.636 59.942 58.200 0.176 0.000 1.005 466 S CB -0.554 62.754 63.200 0.179 0.000 0.867 466 S HN 0.732 nan 8.310 nan 0.000 0.449 467 Y N 1.869 122.195 120.300 0.044 0.000 2.145 467 Y HA -0.128 4.425 4.550 0.004 0.000 0.286 467 Y C 2.178 178.090 175.900 0.020 0.000 1.145 467 Y CA 1.656 59.770 58.100 0.023 0.000 1.148 467 Y CB -0.412 38.053 38.460 0.009 0.000 0.981 467 Y HN 0.178 nan 8.280 nan 0.000 0.507 468 M N 0.065 119.695 119.600 0.051 0.000 2.229 468 M HA -0.221 4.262 4.480 0.005 0.000 0.264 468 M C 1.717 177.960 176.300 -0.095 0.000 1.063 468 M CA 1.399 56.669 55.300 -0.049 0.000 1.114 468 M CB -0.348 32.304 32.600 0.087 0.000 1.387 468 M HN 0.280 nan 8.290 nan 0.000 0.420 469 N N 0.756 119.440 118.700 -0.026 0.000 2.120 469 N HA -0.112 4.631 4.740 0.005 0.000 0.188 469 N C 1.704 177.075 175.510 -0.232 0.000 1.024 469 N CA 1.094 54.101 53.050 -0.072 0.000 0.852 469 N CB -0.414 38.157 38.487 0.141 0.000 1.003 469 N HN 0.353 nan 8.380 nan 0.000 0.424 470 L N 1.098 122.223 121.223 -0.162 0.000 2.046 470 L HA -0.147 4.195 4.340 0.005 0.000 0.208 470 L C 1.402 178.143 176.870 -0.214 0.000 1.077 470 L CA 1.337 56.073 54.840 -0.173 0.000 0.747 470 L CB -0.286 41.696 42.059 -0.129 0.000 0.896 470 L HN 0.131 nan 8.230 nan 0.000 0.432 471 N N 0.387 118.925 118.700 -0.269 0.000 2.104 471 N HA -0.256 4.486 4.740 0.005 0.000 0.190 471 N C 1.681 177.091 175.510 -0.166 0.000 1.024 471 N CA 1.326 54.239 53.050 -0.227 0.000 0.853 471 N CB -0.281 38.036 38.487 -0.283 0.000 1.008 471 N HN 0.320 nan 8.380 nan 0.000 0.424 472 K N 0.843 121.125 120.400 -0.197 0.000 2.057 472 K HA -0.036 4.286 4.320 0.005 0.000 0.207 472 K C 1.765 178.228 176.600 -0.229 0.000 1.049 472 K CA 0.792 56.965 56.287 -0.189 0.000 0.931 472 K CB 0.015 32.391 32.500 -0.206 0.000 0.714 472 K HN -0.087 nan 8.250 nan 0.000 0.440 473 V N 1.555 121.267 119.914 -0.337 0.000 2.343 473 V HA -0.253 3.870 4.120 0.005 0.000 0.247 473 V C 2.239 178.266 176.094 -0.112 0.000 1.051 473 V CA 1.659 63.796 62.300 -0.273 0.000 1.036 473 V CB -0.292 31.355 31.823 -0.293 0.000 0.654 473 V HN 0.325 nan 8.190 nan 0.000 0.451 474 I N -0.333 120.188 120.570 -0.082 0.000 2.179 474 I HA -0.272 3.901 4.170 0.005 0.000 0.242 474 I C 2.587 178.734 176.117 0.049 0.000 1.088 474 I CA 1.867 63.185 61.300 0.030 0.000 1.357 474 I CB -0.385 37.656 38.000 0.068 0.000 1.051 474 I HN 0.254 nan 8.210 nan 0.000 0.409 475 K N 0.732 121.129 120.400 -0.005 0.000 2.001 475 K HA -0.203 4.120 4.320 0.005 0.000 0.208 475 K C 1.458 178.056 176.600 -0.003 0.000 1.048 475 K CA 1.954 58.239 56.287 -0.005 0.000 0.932 475 K CB 0.041 32.526 32.500 -0.025 0.000 0.715 475 K HN 0.218 nan 8.250 nan 0.000 0.437 476 D N -0.587 119.801 120.400 -0.020 0.000 2.333 476 D HA -0.033 4.610 4.640 0.005 0.000 0.208 476 D C 1.513 177.819 176.300 0.009 0.000 0.984 476 D CA 0.541 54.538 54.000 -0.005 0.000 0.873 476 D CB 0.628 41.424 40.800 -0.007 0.000 0.935 476 D HN 0.065 nan 8.370 nan 0.000 0.521 477 V N -0.274 119.644 119.914 0.008 0.000 3.054 477 V HA 0.075 4.198 4.120 0.005 0.000 0.227 477 V C 2.296 178.418 176.094 0.046 0.000 1.252 477 V CA 0.002 62.317 62.300 0.025 0.000 1.279 477 V CB -0.087 31.748 31.823 0.019 0.000 1.118 477 V HN 0.019 nan 8.190 nan 0.000 0.504 478 L N 0.325 121.584 121.223 0.061 0.000 2.083 478 L HA -0.026 4.317 4.340 0.005 0.000 0.209 478 L C 0.879 177.847 176.870 0.162 0.000 1.083 478 L CA 1.247 56.161 54.840 0.123 0.000 0.752 478 L CB -0.236 41.912 42.059 0.148 0.000 0.899 478 L HN 0.213 nan 8.230 nan 0.000 0.433 479 L N 0.247 121.546 121.223 0.126 0.000 2.371 479 L HA 0.146 4.489 4.340 0.005 0.000 0.272 479 L C 0.618 177.508 176.870 0.034 0.000 1.124 479 L CA -0.336 54.541 54.840 0.063 0.000 0.816 479 L CB 0.943 43.017 42.059 0.023 0.000 1.129 479 L HN 0.048 nan 8.230 nan 0.000 0.448 480 K N 0.000 120.409 120.400 0.015 0.000 2.780 480 K HA 0.000 4.323 4.320 0.005 0.000 0.191 480 K CA 0.000 56.294 56.287 0.011 0.000 0.838 480 K CB 0.000 32.500 32.500 0.000 0.000 1.064 480 K HN 0.000 nan 8.250 nan 0.000 0.543