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 3h1i_1_P DATA FIRST_RESID 2 DATA SEQUENCE APNIRKSHPL LKMINNSLID LPAPSNISAW WNFGSLLAVC LMTQILTGLL DATA SEQUENCE LAMHYTADTS LAFSSVAHTC RNVQYGWLIR NLHANGASFF FICIFLHIGR DATA SEQUENCE GLYYGSYLYK ETWNTGVILL LTLMATAFVG YVLPWGQMSF WGATVITNLF DATA SEQUENCE SAIPYIGHTL VEWAWGGFSV DNPTLTRFFA LHFLLPFAIA GITIIHLTFL DATA SEQUENCE HESGSNNPLG ISSDSDKIPF HPYYSFKDIL GLTLMLTPFL TLALFSPNLL DATA SEQUENCE GDPENFTPAN PLVTPPHIKP EWYFLFAYAI LRSIPNKLGG VLALAASVLI DATA SEQUENCE LFLIPFLHKS KQRTMTFRPL SQTLFWLLVA NLLILTWIGS QPVEHPFIII DATA SEQUENCE GQMASLSYFT ILLILFPTIG TLENKMLNY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.581 177.584 -0.005 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 3 P HA 0.059 nan 4.420 nan 0.000 0.213 3 P C 0.024 177.324 177.300 0.000 0.000 1.176 3 P CA 0.903 64.002 63.100 -0.002 0.000 0.894 3 P CB -0.170 31.530 31.700 -0.001 0.000 0.771 4 N N 0.611 119.312 118.700 0.001 0.000 2.419 4 N HA 0.084 4.824 4.740 -0.000 0.000 0.264 4 N C 1.036 176.552 175.510 0.010 0.000 1.031 4 N CA -0.458 52.593 53.050 0.003 0.000 0.951 4 N CB 0.627 39.114 38.487 -0.000 0.000 1.101 4 N HN -0.140 nan 8.380 nan 0.000 0.488 5 I N 1.164 121.744 120.570 0.017 0.000 2.113 5 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 5 I C 2.407 178.551 176.117 0.045 0.000 1.057 5 I CA 1.403 62.727 61.300 0.039 0.000 1.314 5 I CB -0.835 37.197 38.000 0.054 0.000 1.022 5 I HN 0.789 nan 8.210 nan 0.000 0.408 6 R N 1.150 121.662 120.500 0.019 0.000 2.228 6 R HA -0.248 4.092 4.340 -0.000 0.000 0.259 6 R C 1.915 178.220 176.300 0.008 0.000 1.183 6 R CA 1.928 58.029 56.100 0.002 0.000 1.002 6 R CB -0.024 30.265 30.300 -0.018 0.000 0.879 6 R HN 0.450 nan 8.270 nan 0.000 0.467 7 K N -1.179 119.230 120.400 0.014 0.000 2.335 7 K HA 0.035 4.355 4.320 -0.000 0.000 0.195 7 K C 2.086 178.698 176.600 0.021 0.000 1.058 7 K CA 0.766 57.060 56.287 0.011 0.000 0.988 7 K CB 0.477 32.979 32.500 0.003 0.000 0.880 7 K HN 0.213 nan 8.250 nan 0.000 0.513 8 S N 0.029 115.747 115.700 0.030 0.000 2.355 8 S HA -0.055 4.415 4.470 -0.000 0.000 0.216 8 S C 1.005 175.634 174.600 0.049 0.000 1.037 8 S CA 0.068 58.282 58.200 0.023 0.000 0.955 8 S CB -0.612 62.589 63.200 0.001 0.000 0.877 8 S HN 0.227 nan 8.310 nan 0.000 0.488 9 H N 4.453 123.512 119.070 -0.018 0.000 3.193 9 H HA 0.040 4.596 4.556 -0.000 0.000 0.306 9 H C -1.901 173.416 175.328 -0.019 0.000 0.960 9 H CA -0.567 55.470 56.048 -0.018 0.000 1.375 9 H CB 0.586 30.336 29.762 -0.020 0.000 1.321 9 H HN 0.129 nan 8.280 nan 0.000 0.578 10 P HA -0.119 nan 4.420 nan 0.000 0.216 10 P C 1.575 178.966 177.300 0.152 0.000 1.150 10 P CA 1.183 64.383 63.100 0.166 0.000 0.837 10 P CB 0.331 32.095 31.700 0.108 0.000 0.786 11 L N -1.843 119.505 121.223 0.207 0.000 2.121 11 L HA -0.021 4.319 4.340 -0.000 0.000 0.200 11 L C 2.442 179.252 176.870 -0.101 0.000 1.077 11 L CA 0.848 55.669 54.840 -0.033 0.000 0.766 11 L CB -1.089 40.880 42.059 -0.151 0.000 0.931 11 L HN -0.114 nan 8.230 nan 0.000 0.452 12 L N 0.436 121.536 121.223 -0.205 0.000 2.043 12 L HA -0.291 4.049 4.340 -0.000 0.000 0.212 12 L C 2.663 179.504 176.870 -0.048 0.000 1.075 12 L CA 1.617 56.379 54.840 -0.131 0.000 0.752 12 L CB -0.849 41.143 42.059 -0.112 0.000 0.891 12 L HN 0.369 nan 8.230 nan 0.000 0.432 13 K N 0.287 120.690 120.400 0.004 0.000 2.189 13 K HA -0.244 4.076 4.320 -0.000 0.000 0.207 13 K C 2.021 178.611 176.600 -0.017 0.000 1.046 13 K CA 1.683 57.973 56.287 0.004 0.000 0.928 13 K CB -0.028 32.488 32.500 0.025 0.000 0.720 13 K HN 0.313 nan 8.250 nan 0.000 0.458 14 M N -0.252 119.334 119.600 -0.022 0.000 2.171 14 M HA -0.094 4.386 4.480 -0.000 0.000 0.260 14 M C 2.077 178.351 176.300 -0.044 0.000 1.087 14 M CA 0.869 56.153 55.300 -0.026 0.000 1.154 14 M CB -0.234 32.353 32.600 -0.022 0.000 1.331 14 M HN 0.026 nan 8.290 nan 0.000 0.431 15 I N 1.421 121.955 120.570 -0.060 0.000 2.185 15 I HA -0.335 3.835 4.170 -0.000 0.000 0.246 15 I C 2.095 178.165 176.117 -0.078 0.000 1.088 15 I CA 1.660 62.915 61.300 -0.074 0.000 1.347 15 I CB -0.994 36.954 38.000 -0.086 0.000 1.041 15 I HN 0.380 nan 8.210 nan 0.000 0.415 16 N N 0.926 119.586 118.700 -0.067 0.000 2.022 16 N HA -0.202 4.538 4.740 -0.000 0.000 0.195 16 N C 1.418 176.888 175.510 -0.067 0.000 1.063 16 N CA 1.724 54.738 53.050 -0.060 0.000 0.851 16 N CB -0.306 38.156 38.487 -0.043 0.000 1.050 16 N HN 0.207 nan 8.380 nan 0.000 0.425 17 N N -0.597 118.064 118.700 -0.066 0.000 2.717 17 N HA -0.079 4.661 4.740 -0.000 0.000 0.197 17 N C 0.247 175.656 175.510 -0.169 0.000 1.215 17 N CA 1.046 54.039 53.050 -0.094 0.000 0.949 17 N CB -0.208 38.236 38.487 -0.071 0.000 0.999 17 N HN 0.498 nan 8.380 nan 0.000 0.448 18 S N -2.571 113.036 115.700 -0.154 0.000 2.820 18 S HA 0.289 4.759 4.470 -0.000 0.000 0.265 18 S C 0.873 175.281 174.600 -0.320 0.000 1.043 18 S CA -0.461 57.616 58.200 -0.206 0.000 1.245 18 S CB 0.256 63.466 63.200 0.018 0.000 1.187 18 S HN 0.120 nan 8.310 nan 0.000 0.673 19 L N -0.077 120.992 121.223 -0.256 0.000 3.284 19 L HA 0.539 4.879 4.340 -0.000 0.000 0.294 19 L C 1.072 177.941 176.870 -0.002 0.000 1.183 19 L CA 0.230 54.896 54.840 -0.290 0.000 1.056 19 L CB 0.381 42.339 42.059 -0.169 0.000 1.513 19 L HN 0.217 nan 8.230 nan 0.000 0.601 20 I N -0.721 119.860 120.570 0.019 0.000 3.623 20 I HA 0.084 4.254 4.170 -0.000 0.000 0.253 20 I C 0.567 176.762 176.117 0.129 0.000 1.144 20 I CA 0.261 61.619 61.300 0.096 0.000 1.461 20 I CB 0.496 38.479 38.000 -0.029 0.000 1.575 20 I HN -0.028 nan 8.210 nan 0.000 0.445 21 D N 1.863 122.293 120.400 0.050 0.000 2.325 21 D HA 0.141 4.781 4.640 -0.000 0.000 0.225 21 D C 0.255 176.581 176.300 0.044 0.000 1.096 21 D CA 0.049 54.077 54.000 0.046 0.000 0.844 21 D CB 0.075 40.881 40.800 0.009 0.000 0.925 21 D HN -0.024 nan 8.370 nan 0.000 0.513 22 L N 1.588 122.849 121.223 0.063 0.000 2.462 22 L HA 0.273 4.613 4.340 -0.000 0.000 0.272 22 L C -2.508 174.426 176.870 0.107 0.000 1.166 22 L CA -1.529 53.325 54.840 0.023 0.000 0.880 22 L CB 0.467 42.496 42.059 -0.050 0.000 1.142 22 L HN -0.270 nan 8.230 nan 0.000 0.473 23 P HA 0.248 nan 4.420 nan 0.000 0.269 23 P C -1.275 176.041 177.300 0.026 0.000 1.252 23 P CA 0.141 63.265 63.100 0.041 0.000 0.780 23 P CB 0.781 32.485 31.700 0.007 0.000 0.829 24 A N 5.961 128.796 122.820 0.025 0.000 2.350 24 A HA 0.705 5.025 4.320 -0.000 0.000 0.324 24 A C -2.635 174.876 177.584 -0.122 0.000 1.118 24 A CA -2.219 49.738 52.037 -0.134 0.000 0.783 24 A CB 0.672 19.444 19.000 -0.379 0.000 1.236 24 A HN 0.275 nan 8.150 nan 0.000 0.457 25 P HA 0.058 nan 4.420 nan 0.000 0.269 25 P C 0.962 178.215 177.300 -0.078 0.000 1.215 25 P CA 0.301 63.308 63.100 -0.156 0.000 0.780 25 P CB 0.851 32.394 31.700 -0.262 0.000 0.898 26 S N 1.081 116.769 115.700 -0.021 0.000 2.436 26 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 26 S C 1.133 175.724 174.600 -0.015 0.000 1.014 26 S CA 0.766 58.974 58.200 0.013 0.000 0.950 26 S CB -0.790 62.389 63.200 -0.034 0.000 0.784 26 S HN 0.569 nan 8.310 nan 0.000 0.504 27 N N 2.240 120.894 118.700 -0.076 0.000 2.268 27 N HA 0.098 4.838 4.740 -0.000 0.000 0.204 27 N C 0.466 175.866 175.510 -0.183 0.000 1.124 27 N CA -0.280 52.711 53.050 -0.099 0.000 0.838 27 N CB -0.403 38.032 38.487 -0.086 0.000 0.994 27 N HN 0.654 nan 8.380 nan 0.000 0.489 28 I N 0.635 121.023 120.570 -0.303 0.000 2.618 28 I HA 0.119 4.289 4.170 -0.000 0.000 0.284 28 I C 0.704 176.771 176.117 -0.083 0.000 1.146 28 I CA -0.709 60.242 61.300 -0.581 0.000 1.425 28 I CB 0.543 37.900 38.000 -1.070 0.000 1.383 28 I HN -0.034 nan 8.210 nan 0.000 0.562 29 S N 4.528 120.291 115.700 0.104 0.000 2.686 29 S HA 0.549 5.019 4.470 -0.000 0.000 0.270 29 S C 1.413 176.204 174.600 0.318 0.000 1.194 29 S CA -0.279 58.086 58.200 0.275 0.000 0.990 29 S CB 1.479 64.925 63.200 0.409 0.000 1.029 29 S HN 0.884 nan 8.310 nan 0.000 0.560 30 A N 0.122 123.019 122.820 0.128 0.000 1.940 30 A HA -0.153 4.167 4.320 -0.000 0.000 0.221 30 A C 1.535 179.015 177.584 -0.173 0.000 1.190 30 A CA 1.802 53.770 52.037 -0.115 0.000 0.647 30 A CB -1.605 17.212 19.000 -0.305 0.000 0.821 30 A HN 0.933 nan 8.150 nan 0.000 0.457 31 W N -1.752 119.666 121.300 0.196 0.000 3.032 31 W HA -0.031 4.629 4.660 -0.000 0.000 0.254 31 W C 1.326 177.848 176.519 0.005 0.000 1.307 31 W CA -0.316 57.144 57.345 0.191 0.000 1.381 31 W CB -0.348 29.206 29.460 0.156 0.000 1.117 31 W HN 0.494 nan 8.180 nan 0.000 0.700 32 W N -0.704 120.646 121.300 0.084 0.000 2.870 32 W HA 0.051 4.711 4.660 -0.000 0.000 0.358 32 W C 0.656 177.210 176.519 0.057 0.000 1.043 32 W CA -0.005 57.398 57.345 0.097 0.000 1.692 32 W CB -0.208 29.285 29.460 0.055 0.000 1.100 32 W HN -0.043 nan 8.180 nan 0.000 0.557 33 N N 0.062 118.759 118.700 -0.004 0.000 2.395 33 N HA -0.079 4.661 4.740 -0.000 0.000 0.175 33 N C 1.212 176.645 175.510 -0.128 0.000 1.029 33 N CA 0.838 53.835 53.050 -0.088 0.000 0.897 33 N CB -0.809 37.530 38.487 -0.246 0.000 0.991 33 N HN -0.163 nan 8.380 nan 0.000 0.441 34 F N 1.250 121.279 119.950 0.132 0.000 2.225 34 F HA -0.080 4.447 4.527 -0.000 0.000 0.302 34 F C 2.370 178.135 175.800 -0.058 0.000 1.068 34 F CA 0.949 59.006 58.000 0.094 0.000 1.327 34 F CB -1.105 38.018 39.000 0.205 0.000 1.043 34 F HN 0.108 nan 8.300 nan 0.000 0.506 35 G N -0.437 108.458 108.800 0.159 0.000 2.434 35 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.214 35 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.214 35 G C 1.837 176.680 174.900 -0.094 0.000 1.202 35 G CA 1.202 46.226 45.100 -0.127 0.000 0.788 35 G HN 0.448 nan 8.290 nan 0.000 0.539 36 S N 0.738 116.451 115.700 0.022 0.000 2.368 36 S HA -0.021 4.449 4.470 -0.000 0.000 0.225 36 S C 2.411 176.976 174.600 -0.058 0.000 1.030 36 S CA 1.262 59.466 58.200 0.007 0.000 0.999 36 S CB -0.485 62.767 63.200 0.086 0.000 0.844 36 S HN 0.272 nan 8.310 nan 0.000 0.459 37 L N 0.761 121.951 121.223 -0.054 0.000 2.046 37 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 37 L C 2.753 179.507 176.870 -0.194 0.000 1.077 37 L CA 1.098 55.894 54.840 -0.073 0.000 0.747 37 L CB -0.706 41.365 42.059 0.021 0.000 0.896 37 L HN 0.309 nan 8.230 nan 0.000 0.432 38 L N -0.299 120.773 121.223 -0.253 0.000 2.013 38 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 38 L C 2.920 179.476 176.870 -0.523 0.000 1.073 38 L CA 1.374 55.906 54.840 -0.513 0.000 0.753 38 L CB -0.695 41.064 42.059 -0.500 0.000 0.890 38 L HN 0.305 nan 8.230 nan 0.000 0.432 39 A N -0.102 122.538 122.820 -0.300 0.000 1.859 39 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 39 A C 2.241 179.696 177.584 -0.216 0.000 1.209 39 A CA 2.413 54.324 52.037 -0.210 0.000 0.639 39 A CB -1.171 17.759 19.000 -0.117 0.000 0.835 39 A HN 0.218 nan 8.150 nan 0.000 0.450 40 V N -0.668 119.139 119.914 -0.179 0.000 2.363 40 V HA -0.416 3.704 4.120 -0.000 0.000 0.254 40 V C 2.679 178.648 176.094 -0.208 0.000 1.074 40 V CA 2.223 64.433 62.300 -0.150 0.000 1.069 40 V CB -1.460 30.294 31.823 -0.115 0.000 0.659 40 V HN 0.743 nan 8.190 nan 0.000 0.455 41 C N -0.903 118.181 119.300 -0.359 0.000 2.436 41 C HA -0.135 4.325 4.460 -0.000 0.000 0.277 41 C C 2.650 177.499 174.990 -0.234 0.000 1.241 41 C CA 1.168 59.936 59.018 -0.417 0.000 1.721 41 C CB -1.072 26.151 27.740 -0.862 0.000 2.043 41 C HN 0.623 nan 8.230 nan 0.000 0.472 42 L N 0.564 121.622 121.223 -0.276 0.000 2.021 42 L HA -0.201 4.139 4.340 -0.000 0.000 0.215 42 L C 2.373 179.213 176.870 -0.050 0.000 1.074 42 L CA 2.206 57.040 54.840 -0.011 0.000 0.760 42 L CB -0.619 41.416 42.059 -0.039 0.000 0.889 42 L HN 0.204 nan 8.230 nan 0.000 0.433 43 M N -1.244 118.308 119.600 -0.080 0.000 2.159 43 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 43 M C 2.146 178.427 176.300 -0.032 0.000 1.063 43 M CA 1.989 57.256 55.300 -0.054 0.000 1.110 43 M CB -1.828 30.742 32.600 -0.050 0.000 1.374 43 M HN 0.298 nan 8.290 nan 0.000 0.411 44 T N -0.190 114.345 114.554 -0.031 0.000 2.985 44 T HA -0.064 4.285 4.350 -0.000 0.000 0.266 44 T C 1.900 176.643 174.700 0.072 0.000 1.076 44 T CA 0.745 62.856 62.100 0.018 0.000 1.135 44 T CB 0.078 68.951 68.868 0.009 0.000 0.890 44 T HN 0.281 nan 8.240 nan 0.000 0.480 45 Q N 0.865 120.702 119.800 0.062 0.000 2.062 45 Q HA 0.167 4.507 4.340 -0.000 0.000 0.196 45 Q C 2.473 178.527 176.000 0.090 0.000 0.967 45 Q CA 0.947 56.831 55.803 0.134 0.000 0.832 45 Q CB -0.530 28.254 28.738 0.076 0.000 0.899 45 Q HN 0.506 nan 8.270 nan 0.000 0.442 46 I N 0.546 121.081 120.570 -0.057 0.000 2.264 46 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 46 I C 2.168 178.218 176.117 -0.112 0.000 1.111 46 I CA 0.717 61.907 61.300 -0.183 0.000 1.382 46 I CB -0.269 37.578 38.000 -0.255 0.000 1.060 46 I HN 0.184 nan 8.210 nan 0.000 0.418 47 L N 0.906 122.105 121.223 -0.039 0.000 1.973 47 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 47 L C 2.973 179.830 176.870 -0.021 0.000 1.073 47 L CA 2.881 57.710 54.840 -0.018 0.000 0.746 47 L CB -1.595 40.466 42.059 0.004 0.000 0.891 47 L HN 0.411 nan 8.230 nan 0.000 0.433 48 T N -3.303 111.264 114.554 0.022 0.000 2.849 48 T HA -0.115 4.235 4.350 -0.000 0.000 0.270 48 T C 1.880 176.482 174.700 -0.164 0.000 1.066 48 T CA 1.075 63.177 62.100 0.003 0.000 1.130 48 T CB -0.919 68.036 68.868 0.144 0.000 0.864 48 T HN 0.372 nan 8.240 nan 0.000 0.481 49 G N 1.569 110.242 108.800 -0.211 0.000 2.404 49 G HA2 0.004 3.964 3.960 -0.000 0.000 0.215 49 G HA3 0.004 3.964 3.960 -0.000 0.000 0.215 49 G C 1.514 176.239 174.900 -0.291 0.000 1.174 49 G CA 0.629 45.478 45.100 -0.417 0.000 0.780 49 G HN 0.516 nan 8.290 nan 0.000 0.537 50 L N -0.093 120.999 121.223 -0.219 0.000 2.012 50 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 50 L C 2.946 179.804 176.870 -0.021 0.000 1.073 50 L CA 0.665 55.422 54.840 -0.137 0.000 0.748 50 L CB -0.475 41.559 42.059 -0.041 0.000 0.891 50 L HN 0.181 nan 8.230 nan 0.000 0.431 51 L N -0.620 120.596 121.223 -0.012 0.000 2.012 51 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 51 L C 2.517 179.461 176.870 0.123 0.000 1.073 51 L CA 1.352 56.230 54.840 0.062 0.000 0.748 51 L CB -0.449 41.624 42.059 0.025 0.000 0.891 51 L HN 0.271 nan 8.230 nan 0.000 0.431 52 L N -0.846 120.380 121.223 0.005 0.000 2.141 52 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 52 L C 2.752 179.709 176.870 0.146 0.000 1.094 52 L CA 1.068 55.931 54.840 0.037 0.000 0.763 52 L CB -0.703 41.281 42.059 -0.125 0.000 0.908 52 L HN 0.280 nan 8.230 nan 0.000 0.437 53 A N -0.261 122.634 122.820 0.126 0.000 2.015 53 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 53 A C 2.222 179.963 177.584 0.261 0.000 1.163 53 A CA 1.078 53.289 52.037 0.289 0.000 0.646 53 A CB -0.352 18.837 19.000 0.316 0.000 0.806 53 A HN 0.358 nan 8.150 nan 0.000 0.448 54 M N -1.336 118.371 119.600 0.179 0.000 2.446 54 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 54 M C 1.140 177.309 176.300 -0.219 0.000 1.066 54 M CA 1.331 56.632 55.300 0.001 0.000 1.087 54 M CB -0.366 32.191 32.600 -0.072 0.000 1.406 54 M HN 0.590 nan 8.290 nan 0.000 0.459 55 H N -3.401 115.734 119.070 0.109 0.000 3.241 55 H HA 0.169 4.725 4.556 -0.000 0.000 0.260 55 H C -0.056 175.323 175.328 0.085 0.000 1.084 55 H CA -0.459 55.647 56.048 0.096 0.000 1.203 55 H CB 0.210 30.046 29.762 0.123 0.000 1.524 55 H HN 0.171 nan 8.280 nan 0.000 0.521 56 Y N 1.594 121.919 120.300 0.042 0.000 2.335 56 Y HA 0.262 4.812 4.550 -0.000 0.000 0.348 56 Y C 0.078 175.867 175.900 -0.185 0.000 1.280 56 Y CA 0.142 58.187 58.100 -0.092 0.000 1.504 56 Y CB 0.860 39.216 38.460 -0.173 0.000 1.366 56 Y HN -0.080 nan 8.280 nan 0.000 0.621 57 T N 4.102 118.055 114.554 -1.001 0.000 3.201 57 T HA 0.400 4.749 4.350 -0.000 0.000 0.338 57 T C -0.680 173.422 174.700 -0.997 0.000 1.095 57 T CA -0.201 61.449 62.100 -0.750 0.000 1.426 57 T CB -0.165 68.430 68.868 -0.455 0.000 0.956 57 T HN 0.824 nan 8.240 nan 0.000 0.551 58 A N 2.951 125.187 122.820 -0.974 0.000 2.899 58 A HA 0.267 4.587 4.320 -0.000 0.000 0.290 58 A C 0.454 177.795 177.584 -0.405 0.000 1.768 58 A CA 0.506 52.175 52.037 -0.613 0.000 1.304 58 A CB -0.395 18.436 19.000 -0.281 0.000 0.990 58 A HN 0.720 nan 8.150 nan 0.000 0.596 59 D N 2.061 122.182 120.400 -0.465 0.000 2.484 59 D HA 0.063 4.703 4.640 -0.000 0.000 0.206 59 D C 1.276 177.323 176.300 -0.422 0.000 1.322 59 D CA 0.477 54.250 54.000 -0.378 0.000 0.913 59 D CB 0.799 41.432 40.800 -0.278 0.000 1.559 59 D HN 0.456 nan 8.370 nan 0.000 0.565 60 T N 0.907 115.129 114.554 -0.553 0.000 2.578 60 T HA -0.384 3.966 4.350 -0.000 0.000 0.252 60 T C 1.868 176.424 174.700 -0.240 0.000 1.192 60 T CA 2.572 64.328 62.100 -0.573 0.000 1.143 60 T CB -1.003 67.661 68.868 -0.340 0.000 0.848 60 T HN 0.399 nan 8.240 nan 0.000 0.450 61 S N 1.402 117.005 115.700 -0.162 0.000 2.469 61 S HA 0.108 4.578 4.470 -0.000 0.000 0.238 61 S C 1.782 176.339 174.600 -0.071 0.000 0.998 61 S CA 1.216 59.366 58.200 -0.083 0.000 0.957 61 S CB -0.544 62.609 63.200 -0.078 0.000 0.764 61 S HN 0.664 nan 8.310 nan 0.000 0.514 62 L N -0.637 120.507 121.223 -0.132 0.000 2.993 62 L HA 0.481 4.821 4.340 -0.000 0.000 0.264 62 L C 2.488 179.259 176.870 -0.164 0.000 1.154 62 L CA 0.456 55.218 54.840 -0.131 0.000 0.972 62 L CB -0.291 41.658 42.059 -0.184 0.000 1.373 62 L HN 0.258 nan 8.230 nan 0.000 0.564 63 A N 0.785 123.473 122.820 -0.220 0.000 1.892 63 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 63 A C 2.047 179.673 177.584 0.070 0.000 1.188 63 A CA 2.028 53.930 52.037 -0.224 0.000 0.631 63 A CB -0.675 18.211 19.000 -0.191 0.000 0.822 63 A HN 0.379 nan 8.150 nan 0.000 0.447 64 F N 1.838 121.817 119.950 0.049 0.000 2.022 64 F HA -0.167 4.360 4.527 -0.000 0.000 0.293 64 F C 2.810 178.636 175.800 0.045 0.000 1.142 64 F CA 2.318 60.371 58.000 0.089 0.000 1.177 64 F CB -0.656 38.402 39.000 0.096 0.000 0.982 64 F HN 0.294 nan 8.300 nan 0.000 0.473 65 S N -0.323 115.457 115.700 0.133 0.000 2.520 65 S HA -0.191 4.279 4.470 -0.000 0.000 0.249 65 S C 1.930 176.512 174.600 -0.030 0.000 0.983 65 S CA 1.087 59.306 58.200 0.032 0.000 0.958 65 S CB -1.293 61.974 63.200 0.112 0.000 0.750 65 S HN 0.582 nan 8.310 nan 0.000 0.527 66 S N 0.984 116.642 115.700 -0.071 0.000 2.404 66 S HA 0.075 4.545 4.470 -0.000 0.000 0.223 66 S C 1.750 176.374 174.600 0.039 0.000 1.040 66 S CA 0.596 58.759 58.200 -0.062 0.000 0.957 66 S CB -0.806 62.284 63.200 -0.183 0.000 0.826 66 S HN 0.349 nan 8.310 nan 0.000 0.491 67 V N 3.110 123.020 119.914 -0.007 0.000 2.261 67 V HA -0.105 4.015 4.120 -0.000 0.000 0.246 67 V C 3.220 179.265 176.094 -0.082 0.000 1.047 67 V CA 1.729 64.022 62.300 -0.012 0.000 1.015 67 V CB -1.666 30.103 31.823 -0.090 0.000 0.642 67 V HN 0.647 nan 8.190 nan 0.000 0.446 68 A N 0.083 122.765 122.820 -0.230 0.000 1.869 68 A HA -0.383 3.937 4.320 -0.000 0.000 0.218 68 A C 2.284 179.858 177.584 -0.017 0.000 1.203 68 A CA 2.563 54.495 52.037 -0.175 0.000 0.638 68 A CB -1.211 17.661 19.000 -0.213 0.000 0.831 68 A HN 0.755 nan 8.150 nan 0.000 0.450 69 H N -0.104 118.927 119.070 -0.065 0.000 2.319 69 H HA -0.139 4.417 4.556 -0.000 0.000 0.297 69 H C 1.968 177.288 175.328 -0.013 0.000 1.097 69 H CA 2.336 58.372 56.048 -0.020 0.000 1.285 69 H CB -0.687 29.070 29.762 -0.009 0.000 1.368 69 H HN 0.416 nan 8.280 nan 0.000 0.495 70 T N 0.293 114.936 114.554 0.149 0.000 2.803 70 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 70 T C 2.459 177.121 174.700 -0.063 0.000 1.052 70 T CA 1.329 63.449 62.100 0.033 0.000 1.136 70 T CB -0.533 68.380 68.868 0.076 0.000 0.864 70 T HN 0.474 nan 8.240 nan 0.000 0.467 71 C N 0.884 120.178 119.300 -0.010 0.000 2.518 71 C HA 0.100 4.560 4.460 -0.000 0.000 0.279 71 C C 2.848 177.889 174.990 0.085 0.000 1.279 71 C CA 0.170 59.228 59.018 0.066 0.000 1.703 71 C CB -0.754 27.038 27.740 0.087 0.000 2.072 71 C HN 0.543 nan 8.230 nan 0.000 0.487 72 R N 1.337 121.839 120.500 0.003 0.000 2.062 72 R HA -0.005 4.335 4.340 -0.000 0.000 0.229 72 R C 1.806 178.063 176.300 -0.071 0.000 1.128 72 R CA 1.246 57.336 56.100 -0.016 0.000 0.960 72 R CB -0.242 30.040 30.300 -0.030 0.000 0.855 72 R HN 0.580 nan 8.270 nan 0.000 0.432 73 N N 0.156 118.734 118.700 -0.204 0.000 2.402 73 N HA 0.011 4.751 4.740 -0.000 0.000 0.174 73 N C 0.044 175.428 175.510 -0.211 0.000 1.027 73 N CA 0.450 53.344 53.050 -0.261 0.000 0.891 73 N CB 0.413 38.588 38.487 -0.521 0.000 1.016 73 N HN -0.049 nan 8.380 nan 0.000 0.439 74 V N 3.480 123.257 119.914 -0.228 0.000 2.470 74 V HA 0.050 4.170 4.120 -0.000 0.000 0.276 74 V C 0.746 176.754 176.094 -0.143 0.000 1.040 74 V CA -0.557 61.623 62.300 -0.201 0.000 1.008 74 V CB 0.749 32.333 31.823 -0.398 0.000 0.990 74 V HN 0.147 nan 8.190 nan 0.000 0.477 75 Q N 3.866 123.582 119.800 -0.139 0.000 2.398 75 Q HA -0.078 4.262 4.340 -0.000 0.000 0.329 75 Q C 0.490 176.381 176.000 -0.181 0.000 1.079 75 Q CA 0.659 56.333 55.803 -0.215 0.000 1.041 75 Q CB -0.121 28.476 28.738 -0.235 0.000 1.084 75 Q HN 0.878 nan 8.270 nan 0.000 0.386 76 Y N -0.099 120.144 120.300 -0.096 0.000 4.604 76 Y HA -0.372 4.178 4.550 -0.000 0.000 0.217 76 Y C 1.614 177.168 175.900 -0.577 0.000 1.048 76 Y CA -0.079 57.766 58.100 -0.425 0.000 1.873 76 Y CB -1.527 36.733 38.460 -0.333 0.000 1.614 76 Y HN 0.891 nan 8.280 nan 0.000 0.610 77 G N 0.926 109.605 108.800 -0.202 0.000 2.418 77 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 77 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 77 G C 1.267 176.075 174.900 -0.152 0.000 1.158 77 G CA 1.028 46.013 45.100 -0.192 0.000 0.771 77 G HN 0.788 nan 8.290 nan 0.000 0.545 78 W N 1.016 122.315 121.300 -0.000 0.000 2.317 78 W HA -0.160 4.500 4.660 -0.000 0.000 0.318 78 W C 1.854 178.389 176.519 0.026 0.000 1.227 78 W CA 1.052 58.406 57.345 0.016 0.000 1.269 78 W CB -1.444 28.031 29.460 0.024 0.000 1.155 78 W HN 0.210 nan 8.180 nan 0.000 0.484 79 L N 1.813 122.312 121.223 -1.206 0.000 2.042 79 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 79 L C 2.497 179.091 176.870 -0.459 0.000 1.076 79 L CA 1.707 55.833 54.840 -1.190 0.000 0.749 79 L CB -1.200 39.811 42.059 -1.746 0.000 0.893 79 L HN 0.025 nan 8.230 nan 0.000 0.432 80 I N -0.905 119.441 120.570 -0.373 0.000 2.058 80 I HA -0.296 3.874 4.170 -0.000 0.000 0.235 80 I C 2.678 178.775 176.117 -0.032 0.000 1.053 80 I CA 1.286 62.487 61.300 -0.164 0.000 1.313 80 I CB -0.610 37.306 38.000 -0.139 0.000 1.039 80 I HN 0.338 nan 8.210 nan 0.000 0.396 81 R N 1.721 122.219 120.500 -0.003 0.000 2.179 81 R HA -0.262 4.078 4.340 -0.000 0.000 0.238 81 R C 1.872 178.266 176.300 0.157 0.000 1.119 81 R CA 2.598 58.755 56.100 0.095 0.000 0.915 81 R CB -1.472 28.887 30.300 0.098 0.000 0.870 81 R HN 0.515 nan 8.270 nan 0.000 0.432 82 N N 0.226 119.014 118.700 0.146 0.000 2.058 82 N HA -0.262 4.478 4.740 -0.000 0.000 0.200 82 N C 2.088 177.683 175.510 0.141 0.000 1.033 82 N CA 2.031 55.179 53.050 0.164 0.000 0.880 82 N CB -0.403 38.185 38.487 0.169 0.000 1.069 82 N HN 0.193 nan 8.380 nan 0.000 0.461 83 L N 0.057 121.311 121.223 0.051 0.000 2.013 83 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 83 L C 2.559 179.636 176.870 0.345 0.000 1.073 83 L CA 1.531 56.423 54.840 0.086 0.000 0.753 83 L CB -0.631 41.433 42.059 0.009 0.000 0.890 83 L HN 0.345 nan 8.230 nan 0.000 0.432 84 H N -0.382 118.793 119.070 0.175 0.000 2.319 84 H HA -0.167 4.388 4.556 -0.000 0.000 0.299 84 H C 2.077 177.545 175.328 0.233 0.000 1.092 84 H CA 1.718 57.875 56.048 0.182 0.000 1.302 84 H CB -0.026 29.806 29.762 0.116 0.000 1.373 84 H HN 0.335 nan 8.280 nan 0.000 0.497 85 A N 0.285 123.257 122.820 0.253 0.000 1.858 85 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 85 A C 2.232 179.988 177.584 0.286 0.000 1.190 85 A CA 1.961 54.132 52.037 0.223 0.000 0.617 85 A CB -0.677 18.479 19.000 0.260 0.000 0.827 85 A HN 0.650 nan 8.150 nan 0.000 0.443 86 N N -0.125 118.816 118.700 0.403 0.000 2.331 86 N HA 0.020 4.760 4.740 -0.000 0.000 0.180 86 N C 1.728 177.652 175.510 0.690 0.000 1.019 86 N CA 0.966 54.371 53.050 0.591 0.000 0.881 86 N CB -0.312 38.552 38.487 0.630 0.000 0.972 86 N HN 0.478 nan 8.380 nan 0.000 0.435 87 G N 0.811 109.959 108.800 0.580 0.000 2.476 87 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 87 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 87 G C 1.614 176.615 174.900 0.168 0.000 1.164 87 G CA 1.031 46.208 45.100 0.128 0.000 0.768 87 G HN 0.395 nan 8.290 nan 0.000 0.560 88 A N 0.898 123.805 122.820 0.145 0.000 1.869 88 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 88 A C 2.728 180.477 177.584 0.273 0.000 1.203 88 A CA 2.716 54.822 52.037 0.115 0.000 0.638 88 A CB -1.063 17.970 19.000 0.053 0.000 0.831 88 A HN 0.364 nan 8.150 nan 0.000 0.450 89 S N -0.876 115.044 115.700 0.366 0.000 2.365 89 S HA -0.189 4.281 4.470 -0.000 0.000 0.221 89 S C 1.637 176.537 174.600 0.500 0.000 1.037 89 S CA 1.769 60.273 58.200 0.507 0.000 1.060 89 S CB -0.685 62.927 63.200 0.686 0.000 0.974 89 S HN 0.488 nan 8.310 nan 0.000 0.427 90 F N 0.642 120.778 119.950 0.311 0.000 2.236 90 F HA -0.107 4.420 4.527 -0.000 0.000 0.302 90 F C 1.917 177.779 175.800 0.103 0.000 1.073 90 F CA 0.857 58.950 58.000 0.156 0.000 1.336 90 F CB -0.469 38.444 39.000 -0.145 0.000 1.040 90 F HN 0.141 nan 8.300 nan 0.000 0.507 91 F N -0.092 119.897 119.950 0.065 0.000 2.014 91 F HA -0.214 4.313 4.527 -0.000 0.000 0.295 91 F C 2.233 177.930 175.800 -0.172 0.000 1.145 91 F CA 1.435 59.359 58.000 -0.128 0.000 1.178 91 F CB -1.252 37.592 39.000 -0.259 0.000 0.972 91 F HN -0.115 nan 8.300 nan 0.000 0.476 92 F N 0.597 120.611 119.950 0.106 0.000 2.141 92 F HA -0.315 4.212 4.527 -0.000 0.000 0.300 92 F C 2.379 178.232 175.800 0.089 0.000 1.079 92 F CA 1.842 59.751 58.000 -0.151 0.000 1.264 92 F CB -0.936 37.879 39.000 -0.308 0.000 1.011 92 F HN 0.024 nan 8.300 nan 0.000 0.487 93 I N -1.056 119.803 120.570 0.483 0.000 2.058 93 I HA -0.404 3.766 4.170 -0.000 0.000 0.235 93 I C 2.566 178.768 176.117 0.142 0.000 1.053 93 I CA 1.550 63.081 61.300 0.385 0.000 1.313 93 I CB -0.937 37.117 38.000 0.090 0.000 1.039 93 I HN 0.188 nan 8.210 nan 0.000 0.396 94 C N 0.652 119.977 119.300 0.041 0.000 2.369 94 C HA -0.270 4.190 4.460 -0.000 0.000 0.273 94 C C 2.802 177.746 174.990 -0.076 0.000 1.172 94 C CA 1.314 60.305 59.018 -0.044 0.000 1.791 94 C CB -1.003 26.730 27.740 -0.011 0.000 2.086 94 C HN 0.530 nan 8.230 nan 0.000 0.459 95 I N -0.630 119.883 120.570 -0.095 0.000 2.286 95 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 95 I C 2.113 178.179 176.117 -0.086 0.000 1.115 95 I CA 1.733 62.948 61.300 -0.141 0.000 1.392 95 I CB -0.219 37.596 38.000 -0.308 0.000 1.065 95 I HN 0.208 nan 8.210 nan 0.000 0.418 96 F N 0.732 120.743 119.950 0.102 0.000 2.186 96 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 96 F C 2.179 178.010 175.800 0.052 0.000 1.090 96 F CA 1.299 59.364 58.000 0.109 0.000 1.307 96 F CB -0.741 38.367 39.000 0.179 0.000 1.019 96 F HN 0.006 nan 8.300 nan 0.000 0.489 97 L N -1.245 120.054 121.223 0.126 0.000 2.044 97 L HA -0.208 4.132 4.340 -0.000 0.000 0.205 97 L C 2.453 179.402 176.870 0.131 0.000 1.075 97 L CA 1.665 56.517 54.840 0.020 0.000 0.747 97 L CB -1.190 40.529 42.059 -0.567 0.000 0.903 97 L HN 0.123 nan 8.230 nan 0.000 0.435 98 H N 0.644 119.712 119.070 -0.004 0.000 2.394 98 H HA -0.192 4.363 4.556 -0.000 0.000 0.297 98 H C 2.133 177.537 175.328 0.127 0.000 1.113 98 H CA 1.894 58.026 56.048 0.140 0.000 1.277 98 H CB 0.004 29.828 29.762 0.103 0.000 1.370 98 H HN 0.225 nan 8.280 nan 0.000 0.506 99 I N -0.702 119.961 120.570 0.155 0.000 2.277 99 I HA -0.117 4.053 4.170 -0.000 0.000 0.243 99 I C 2.762 178.992 176.117 0.188 0.000 1.094 99 I CA 0.876 62.254 61.300 0.130 0.000 1.393 99 I CB -0.837 37.241 38.000 0.130 0.000 1.078 99 I HN 0.459 nan 8.210 nan 0.000 0.417 100 G N 1.593 110.504 108.800 0.186 0.000 2.628 100 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.217 100 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.217 100 G C 1.759 176.769 174.900 0.185 0.000 1.240 100 G CA 1.016 46.233 45.100 0.194 0.000 0.792 100 G HN 0.193 nan 8.290 nan 0.000 0.593 101 R N 1.264 121.830 120.500 0.111 0.000 2.168 101 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 101 R C 2.706 179.043 176.300 0.062 0.000 1.123 101 R CA 2.763 58.885 56.100 0.036 0.000 0.928 101 R CB -1.584 28.678 30.300 -0.062 0.000 0.873 101 R HN 0.332 nan 8.270 nan 0.000 0.434 102 G N 1.591 110.400 108.800 0.015 0.000 2.547 102 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.221 102 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.221 102 G C 1.566 176.588 174.900 0.204 0.000 1.140 102 G CA 1.111 46.283 45.100 0.120 0.000 0.760 102 G HN 0.402 nan 8.290 nan 0.000 0.583 103 L N -0.650 120.741 121.223 0.280 0.000 1.988 103 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 103 L C 2.518 179.485 176.870 0.162 0.000 1.071 103 L CA 1.930 56.930 54.840 0.266 0.000 0.744 103 L CB -1.059 41.206 42.059 0.343 0.000 0.893 103 L HN 0.328 nan 8.230 nan 0.000 0.433 104 Y N -1.018 119.198 120.300 -0.140 0.000 2.274 104 Y HA -0.249 4.301 4.550 -0.000 0.000 0.290 104 Y C 1.069 176.652 175.900 -0.528 0.000 1.145 104 Y CA 1.660 59.373 58.100 -0.645 0.000 1.203 104 Y CB -0.158 37.561 38.460 -1.235 0.000 0.984 104 Y HN 0.334 nan 8.280 nan 0.000 0.533 105 Y N -0.163 119.998 120.300 -0.231 0.000 2.658 105 Y HA 0.346 4.896 4.550 -0.000 0.000 0.276 105 Y C 1.450 177.113 175.900 -0.396 0.000 1.167 105 Y CA -0.394 57.538 58.100 -0.280 0.000 1.230 105 Y CB 0.253 38.695 38.460 -0.030 0.000 1.144 105 Y HN 0.113 nan 8.280 nan 0.000 0.529 106 G N 0.328 108.884 108.800 -0.405 0.000 2.441 106 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.298 106 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.298 106 G C 1.073 175.354 174.900 -1.031 0.000 0.949 106 G CA 0.946 45.368 45.100 -1.131 0.000 1.072 106 G HN 0.441 nan 8.290 nan 0.000 0.512 107 S N -0.654 114.715 115.700 -0.553 0.000 2.453 107 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 107 S C 1.831 176.126 174.600 -0.510 0.000 1.005 107 S CA 1.307 59.224 58.200 -0.472 0.000 0.949 107 S CB -0.303 62.816 63.200 -0.136 0.000 0.774 107 S HN 0.988 nan 8.310 nan 0.000 0.510 108 Y N 0.780 120.734 120.300 -0.577 0.000 2.797 108 Y HA 0.128 4.678 4.550 -0.000 0.000 0.307 108 Y C 1.200 176.685 175.900 -0.692 0.000 1.168 108 Y CA 0.076 57.606 58.100 -0.950 0.000 1.388 108 Y CB -1.008 36.316 38.460 -1.894 0.000 0.985 108 Y HN 0.172 nan 8.280 nan 0.000 0.545 109 L N -0.805 119.989 121.223 -0.715 0.000 2.558 109 L HA 0.004 4.344 4.340 -0.000 0.000 0.225 109 L C 0.458 177.217 176.870 -0.185 0.000 1.128 109 L CA 0.170 54.701 54.840 -0.515 0.000 0.868 109 L CB -0.230 41.432 42.059 -0.661 0.000 1.006 109 L HN 0.250 nan 8.230 nan 0.000 0.454 110 Y N 0.745 120.958 120.300 -0.144 0.000 2.740 110 Y HA 0.083 4.633 4.550 -0.000 0.000 0.356 110 Y C 1.500 177.394 175.900 -0.010 0.000 1.101 110 Y CA -1.054 57.017 58.100 -0.049 0.000 1.477 110 Y CB -1.162 37.295 38.460 -0.005 0.000 1.296 110 Y HN 0.070 nan 8.280 nan 0.000 0.507 111 K N 0.144 120.601 120.400 0.095 0.000 2.298 111 K HA -0.419 3.901 4.320 -0.000 0.000 0.206 111 K C 1.571 178.240 176.600 0.115 0.000 0.807 111 K CA 2.807 59.142 56.287 0.081 0.000 1.023 111 K CB -0.334 32.175 32.500 0.014 0.000 1.086 111 K HN 0.410 nan 8.250 nan 0.000 0.566 112 E N -0.074 120.075 120.200 -0.086 0.000 2.049 112 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 112 E C 2.140 178.602 176.600 -0.230 0.000 1.007 112 E CA 2.133 58.289 56.400 -0.407 0.000 0.809 112 E CB -0.432 28.601 29.700 -1.111 0.000 0.749 112 E HN 0.357 nan 8.360 nan 0.000 0.450 113 T N 0.728 115.242 114.554 -0.068 0.000 2.685 113 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 113 T C 1.215 176.044 174.700 0.214 0.000 1.034 113 T CA 1.457 63.582 62.100 0.041 0.000 1.149 113 T CB -0.369 68.528 68.868 0.049 0.000 0.860 113 T HN 0.401 nan 8.240 nan 0.000 0.449 114 W N 2.437 123.783 121.300 0.076 0.000 2.418 114 W HA -0.151 4.509 4.660 -0.000 0.000 0.319 114 W C 1.901 178.500 176.519 0.133 0.000 1.183 114 W CA 0.924 58.343 57.345 0.123 0.000 1.327 114 W CB -0.637 28.870 29.460 0.079 0.000 1.163 114 W HN 0.190 nan 8.180 nan 0.000 0.479 115 N N 0.514 119.379 118.700 0.276 0.000 2.037 115 N HA -0.249 4.491 4.740 -0.000 0.000 0.196 115 N C 1.823 177.433 175.510 0.168 0.000 1.034 115 N CA 3.388 56.610 53.050 0.286 0.000 0.861 115 N CB -1.342 37.342 38.487 0.329 0.000 1.039 115 N HN 0.349 nan 8.380 nan 0.000 0.427 116 T N -1.876 112.773 114.554 0.159 0.000 2.720 116 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 116 T C 2.099 176.829 174.700 0.049 0.000 1.037 116 T CA 1.614 63.820 62.100 0.177 0.000 1.144 116 T CB -1.069 67.992 68.868 0.322 0.000 0.864 116 T HN 0.257 nan 8.240 nan 0.000 0.444 117 G N 1.719 110.544 108.800 0.041 0.000 2.491 117 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 117 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 117 G C 1.678 176.374 174.900 -0.341 0.000 1.180 117 G CA 1.560 46.527 45.100 -0.221 0.000 0.774 117 G HN 0.528 nan 8.290 nan 0.000 0.562 118 V N 1.856 121.474 119.914 -0.494 0.000 2.220 118 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 118 V C 2.777 178.685 176.094 -0.311 0.000 1.056 118 V CA 1.696 63.644 62.300 -0.586 0.000 1.016 118 V CB -0.749 30.425 31.823 -1.081 0.000 0.639 118 V HN 0.279 nan 8.190 nan 0.000 0.446 119 I N -0.267 120.226 120.570 -0.127 0.000 2.091 119 I HA -0.319 3.851 4.170 -0.000 0.000 0.240 119 I C 2.493 178.562 176.117 -0.079 0.000 1.046 119 I CA 2.113 63.409 61.300 -0.007 0.000 1.306 119 I CB -1.173 36.876 38.000 0.081 0.000 1.018 119 I HN 0.298 nan 8.210 nan 0.000 0.404 120 L N -0.339 120.809 121.223 -0.124 0.000 1.978 120 L HA -0.282 4.058 4.340 -0.000 0.000 0.218 120 L C 2.615 179.366 176.870 -0.199 0.000 1.075 120 L CA 1.348 56.091 54.840 -0.162 0.000 0.767 120 L CB -0.891 41.033 42.059 -0.225 0.000 0.890 120 L HN 0.233 nan 8.230 nan 0.000 0.434 121 L N -0.373 120.710 121.223 -0.235 0.000 1.963 121 L HA -0.281 4.059 4.340 -0.000 0.000 0.220 121 L C 2.413 179.173 176.870 -0.183 0.000 1.076 121 L CA 1.862 56.551 54.840 -0.252 0.000 0.772 121 L CB -0.665 41.248 42.059 -0.243 0.000 0.892 121 L HN 0.111 nan 8.230 nan 0.000 0.435 122 L N -1.099 120.049 121.223 -0.125 0.000 1.991 122 L HA -0.379 3.961 4.340 -0.000 0.000 0.221 122 L C 2.415 179.261 176.870 -0.040 0.000 1.079 122 L CA 2.366 57.177 54.840 -0.048 0.000 0.778 122 L CB -1.230 40.821 42.059 -0.014 0.000 0.893 122 L HN 0.409 nan 8.230 nan 0.000 0.437 123 T N 0.127 114.644 114.554 -0.063 0.000 2.597 123 T HA -0.287 4.063 4.350 -0.000 0.000 0.267 123 T C 1.746 176.374 174.700 -0.121 0.000 1.053 123 T CA 1.945 64.005 62.100 -0.067 0.000 1.165 123 T CB -0.500 68.319 68.868 -0.081 0.000 0.863 123 T HN 0.208 nan 8.240 nan 0.000 0.427 124 L N 0.802 121.873 121.223 -0.254 0.000 2.010 124 L HA -0.170 4.170 4.340 -0.000 0.000 0.219 124 L C 2.374 179.099 176.870 -0.241 0.000 1.077 124 L CA 1.955 56.518 54.840 -0.461 0.000 0.773 124 L CB -0.713 40.848 42.059 -0.830 0.000 0.892 124 L HN 0.316 nan 8.230 nan 0.000 0.436 125 M N -1.179 118.391 119.600 -0.050 0.000 2.073 125 M HA -0.265 4.215 4.480 -0.000 0.000 0.258 125 M C 2.293 178.774 176.300 0.303 0.000 1.070 125 M CA 2.140 57.629 55.300 0.314 0.000 1.103 125 M CB -0.692 32.068 32.600 0.267 0.000 1.321 125 M HN 0.530 nan 8.290 nan 0.000 0.405 126 A N 0.033 122.952 122.820 0.165 0.000 1.851 126 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 126 A C 2.160 179.877 177.584 0.221 0.000 1.195 126 A CA 2.528 54.693 52.037 0.213 0.000 0.622 126 A CB -1.393 17.678 19.000 0.119 0.000 0.831 126 A HN 0.483 nan 8.150 nan 0.000 0.444 127 T N 0.488 115.099 114.554 0.095 0.000 2.592 127 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 127 T C 2.146 176.977 174.700 0.219 0.000 1.060 127 T CA 2.501 64.661 62.100 0.100 0.000 1.167 127 T CB -0.732 68.102 68.868 -0.057 0.000 0.863 127 T HN 0.715 nan 8.240 nan 0.000 0.431 128 A N 0.920 123.834 122.820 0.157 0.000 2.024 128 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 128 A C 1.947 179.734 177.584 0.337 0.000 1.164 128 A CA 1.490 53.633 52.037 0.177 0.000 0.643 128 A CB -0.867 18.181 19.000 0.079 0.000 0.806 128 A HN 0.496 nan 8.150 nan 0.000 0.451 129 F N 1.626 121.730 119.950 0.258 0.000 2.014 129 F HA -0.181 4.346 4.527 -0.000 0.000 0.295 129 F C 2.416 178.369 175.800 0.254 0.000 1.145 129 F CA 2.197 60.379 58.000 0.302 0.000 1.178 129 F CB -1.190 37.944 39.000 0.223 0.000 0.972 129 F HN 0.170 nan 8.300 nan 0.000 0.476 130 V N 0.498 120.253 119.914 -0.264 0.000 2.282 130 V HA -0.175 3.945 4.120 -0.000 0.000 0.249 130 V C 2.581 178.583 176.094 -0.154 0.000 1.057 130 V CA 2.149 64.230 62.300 -0.365 0.000 1.032 130 V CB -2.274 29.357 31.823 -0.321 0.000 0.645 130 V HN 0.503 nan 8.190 nan 0.000 0.447 131 G N -1.061 107.495 108.800 -0.406 0.000 2.556 131 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.220 131 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.220 131 G C 1.525 176.338 174.900 -0.145 0.000 1.156 131 G CA 1.623 46.175 45.100 -0.913 0.000 0.766 131 G HN 0.651 nan 8.290 nan 0.000 0.583 132 Y N 1.197 121.474 120.300 -0.038 0.000 2.224 132 Y HA -0.081 4.469 4.550 -0.000 0.000 0.289 132 Y C 2.970 178.951 175.900 0.136 0.000 1.146 132 Y CA 1.065 59.221 58.100 0.092 0.000 1.182 132 Y CB -0.355 38.222 38.460 0.194 0.000 0.983 132 Y HN 0.062 nan 8.280 nan 0.000 0.524 133 V N 0.315 120.365 119.914 0.227 0.000 2.490 133 V HA -0.339 3.781 4.120 -0.000 0.000 0.250 133 V C 2.460 178.741 176.094 0.312 0.000 1.061 133 V CA 1.737 64.164 62.300 0.211 0.000 1.064 133 V CB -0.942 31.056 31.823 0.292 0.000 0.670 133 V HN 0.396 nan 8.190 nan 0.000 0.461 134 L N -0.022 121.340 121.223 0.231 0.000 1.991 134 L HA -0.212 4.128 4.340 -0.000 0.000 0.221 134 L C 0.101 177.190 176.870 0.366 0.000 1.079 134 L CA 2.128 57.112 54.840 0.239 0.000 0.778 134 L CB -2.290 39.675 42.059 -0.155 0.000 0.893 134 L HN 0.340 nan 8.230 nan 0.000 0.437 135 P HA -0.239 nan 4.420 nan 0.000 0.224 135 P C 0.189 177.754 177.300 0.442 0.000 1.142 135 P CA 0.982 64.227 63.100 0.241 0.000 0.778 135 P CB -0.135 31.603 31.700 0.062 0.000 0.764 136 W N -0.763 120.610 121.300 0.122 0.000 5.963 136 W HA -0.165 4.495 4.660 -0.000 0.000 0.400 136 W C 0.279 176.875 176.519 0.128 0.000 1.530 136 W CA 0.128 57.545 57.345 0.120 0.000 1.004 136 W CB -1.349 28.191 29.460 0.133 0.000 2.706 136 W HN -0.039 nan 8.180 nan 0.000 1.495 137 G N 0.496 109.319 108.800 0.039 0.000 2.537 137 G HA2 0.195 4.155 3.960 -0.000 0.000 0.297 137 G HA3 0.195 4.155 3.960 -0.000 0.000 0.297 137 G C 0.555 175.388 174.900 -0.112 0.000 1.310 137 G CA -0.001 45.096 45.100 -0.005 0.000 1.027 137 G HN 0.175 nan 8.290 nan 0.000 0.505 138 Q N -0.964 118.825 119.800 -0.018 0.000 2.045 138 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 138 Q C 2.813 178.946 176.000 0.222 0.000 0.991 138 Q CA 1.429 57.301 55.803 0.115 0.000 0.851 138 Q CB -0.324 28.500 28.738 0.144 0.000 0.911 138 Q HN 0.471 nan 8.270 nan 0.000 0.418 139 M N 0.086 119.765 119.600 0.132 0.000 2.084 139 M HA -0.131 4.349 4.480 -0.000 0.000 0.259 139 M C 2.291 178.613 176.300 0.037 0.000 1.072 139 M CA 1.344 56.739 55.300 0.158 0.000 1.107 139 M CB -1.617 31.092 32.600 0.182 0.000 1.299 139 M HN 0.039 nan 8.290 nan 0.000 0.413 140 S N 0.656 116.212 115.700 -0.239 0.000 2.406 140 S HA -0.246 4.224 4.470 -0.000 0.000 0.242 140 S C 1.710 176.161 174.600 -0.247 0.000 1.079 140 S CA 2.090 60.131 58.200 -0.265 0.000 1.133 140 S CB -0.756 62.297 63.200 -0.246 0.000 1.005 140 S HN 0.418 nan 8.310 nan 0.000 0.443 141 F N 0.581 120.172 119.950 -0.598 0.000 2.010 141 F HA -0.137 4.390 4.527 -0.000 0.000 0.296 141 F C 2.032 177.466 175.800 -0.610 0.000 1.146 141 F CA 1.725 59.178 58.000 -0.912 0.000 1.181 141 F CB -0.774 37.504 39.000 -1.203 0.000 0.965 141 F HN 0.258 nan 8.300 nan 0.000 0.480 142 W N 0.491 121.793 121.300 0.002 0.000 2.342 142 W HA -0.078 4.582 4.660 -0.000 0.000 0.297 142 W C 2.658 179.170 176.519 -0.011 0.000 1.213 142 W CA 1.219 58.566 57.345 0.003 0.000 1.251 142 W CB -1.347 28.171 29.460 0.097 0.000 1.136 142 W HN 0.208 nan 8.180 nan 0.000 0.526 143 G N 0.412 109.352 108.800 0.232 0.000 2.459 143 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 143 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 143 G C 1.696 176.763 174.900 0.280 0.000 1.183 143 G CA 1.772 47.022 45.100 0.250 0.000 0.776 143 G HN 0.329 nan 8.290 nan 0.000 0.552 144 A N 0.606 123.577 122.820 0.252 0.000 1.884 144 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 144 A C 2.554 180.280 177.584 0.237 0.000 1.197 144 A CA 2.940 55.173 52.037 0.326 0.000 0.637 144 A CB -1.314 17.584 19.000 -0.171 0.000 0.827 144 A HN 0.363 nan 8.150 nan 0.000 0.450 145 T N -0.755 113.728 114.554 -0.118 0.000 2.803 145 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 145 T C 1.767 176.632 174.700 0.276 0.000 1.052 145 T CA 1.579 63.665 62.100 -0.025 0.000 1.136 145 T CB -0.422 68.316 68.868 -0.217 0.000 0.864 145 T HN 0.200 nan 8.240 nan 0.000 0.467 146 V N 1.154 121.205 119.914 0.229 0.000 2.326 146 V HA 0.018 4.138 4.120 -0.000 0.000 0.237 146 V C 2.414 178.603 176.094 0.158 0.000 1.044 146 V CA 0.797 63.213 62.300 0.192 0.000 1.035 146 V CB -0.686 31.216 31.823 0.131 0.000 0.675 146 V HN 0.380 nan 8.190 nan 0.000 0.470 147 I N 1.461 122.063 120.570 0.054 0.000 2.103 147 I HA -0.397 3.773 4.170 -0.000 0.000 0.241 147 I C 2.752 178.988 176.117 0.198 0.000 1.036 147 I CA 2.586 63.833 61.300 -0.088 0.000 1.300 147 I CB -1.123 36.476 38.000 -0.668 0.000 1.010 147 I HN 0.588 nan 8.210 nan 0.000 0.406 148 T N -1.612 113.186 114.554 0.407 0.000 2.652 148 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 148 T C 1.580 176.492 174.700 0.352 0.000 1.039 148 T CA 1.986 64.359 62.100 0.455 0.000 1.153 148 T CB -1.094 68.096 68.868 0.537 0.000 0.863 148 T HN 0.407 nan 8.240 nan 0.000 0.428 149 N N 0.891 119.774 118.700 0.304 0.000 2.258 149 N HA -0.059 4.681 4.740 -0.000 0.000 0.187 149 N C 1.811 177.382 175.510 0.102 0.000 1.012 149 N CA 0.765 53.926 53.050 0.186 0.000 0.870 149 N CB -0.493 38.149 38.487 0.259 0.000 0.977 149 N HN 0.372 nan 8.380 nan 0.000 0.434 150 L N -0.224 121.054 121.223 0.091 0.000 2.064 150 L HA -0.256 4.084 4.340 -0.000 0.000 0.216 150 L C 1.534 178.264 176.870 -0.234 0.000 1.077 150 L CA 1.458 56.227 54.840 -0.119 0.000 0.766 150 L CB -0.612 41.278 42.059 -0.282 0.000 0.890 150 L HN 0.233 nan 8.230 nan 0.000 0.435 151 F N -0.182 119.711 119.950 -0.096 0.000 2.546 151 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 151 F C 2.725 178.410 175.800 -0.193 0.000 1.120 151 F CA 1.007 58.933 58.000 -0.124 0.000 1.456 151 F CB -0.984 37.946 39.000 -0.117 0.000 1.088 151 F HN 0.169 nan 8.300 nan 0.000 0.572 152 S N -0.156 115.487 115.700 -0.094 0.000 2.547 152 S HA -0.025 4.445 4.470 -0.000 0.000 0.235 152 S C 2.061 176.490 174.600 -0.285 0.000 0.980 152 S CA 0.540 58.547 58.200 -0.322 0.000 0.941 152 S CB -0.605 62.385 63.200 -0.350 0.000 0.763 152 S HN 0.268 nan 8.310 nan 0.000 0.532 153 A N 1.403 124.114 122.820 -0.182 0.000 2.014 153 A HA 0.330 4.650 4.320 -0.000 0.000 0.218 153 A C 1.001 178.498 177.584 -0.144 0.000 1.163 153 A CA 0.148 52.091 52.037 -0.156 0.000 0.652 153 A CB -0.527 18.381 19.000 -0.154 0.000 0.808 153 A HN 0.619 nan 8.150 nan 0.000 0.449 154 I N 2.199 122.690 120.570 -0.132 0.000 2.588 154 I HA 0.112 4.282 4.170 -0.000 0.000 0.283 154 I C -1.877 174.169 176.117 -0.119 0.000 1.119 154 I CA -1.800 59.438 61.300 -0.103 0.000 1.419 154 I CB 0.718 38.689 38.000 -0.049 0.000 1.394 154 I HN 0.164 nan 8.210 nan 0.000 0.562 155 P HA 0.005 nan 4.420 nan 0.000 0.271 155 P C -0.056 177.155 177.300 -0.149 0.000 1.218 155 P CA 0.387 63.321 63.100 -0.276 0.000 0.780 155 P CB 0.654 32.069 31.700 -0.475 0.000 0.901 156 Y N -0.385 119.920 120.300 0.010 0.000 2.716 156 Y HA -0.439 4.111 4.550 -0.000 0.000 0.483 156 Y C 2.058 177.962 175.900 0.006 0.000 1.075 156 Y CA 1.180 59.289 58.100 0.014 0.000 2.997 156 Y CB -1.925 36.540 38.460 0.007 0.000 0.987 156 Y HN 0.364 nan 8.280 nan 0.000 0.578 157 I N -1.841 118.820 120.570 0.152 0.000 2.330 157 I HA 0.262 4.432 4.170 -0.000 0.000 0.229 157 I C 2.332 178.433 176.117 -0.027 0.000 1.063 157 I CA 1.146 62.462 61.300 0.027 0.000 1.367 157 I CB -1.254 36.732 38.000 -0.024 0.000 1.158 157 I HN 0.500 nan 8.210 nan 0.000 0.411 158 G N 1.262 110.022 108.800 -0.067 0.000 2.985 158 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.362 158 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.362 158 G C 1.332 176.129 174.900 -0.171 0.000 1.381 158 G CA 1.526 46.552 45.100 -0.123 0.000 1.360 158 G HN 0.739 nan 8.290 nan 0.000 0.810 159 H N 0.589 119.604 119.070 -0.091 0.000 2.407 159 H HA -0.143 4.413 4.556 -0.000 0.000 0.293 159 H C 2.919 178.140 175.328 -0.179 0.000 1.122 159 H CA 2.220 58.198 56.048 -0.117 0.000 1.232 159 H CB -0.813 28.910 29.762 -0.066 0.000 1.361 159 H HN 0.515 nan 8.280 nan 0.000 0.498 160 T N 1.082 115.577 114.554 -0.100 0.000 2.770 160 T HA -0.070 4.279 4.350 -0.000 0.000 0.263 160 T C 2.443 176.763 174.700 -0.634 0.000 1.039 160 T CA 0.629 62.550 62.100 -0.299 0.000 1.142 160 T CB -0.461 68.226 68.868 -0.303 0.000 0.868 160 T HN 0.153 nan 8.240 nan 0.000 0.435 161 L N 1.123 122.000 121.223 -0.576 0.000 2.081 161 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 161 L C 2.419 179.028 176.870 -0.436 0.000 1.080 161 L CA 1.183 55.666 54.840 -0.596 0.000 0.754 161 L CB -0.375 41.518 42.059 -0.276 0.000 0.893 161 L HN 0.149 nan 8.230 nan 0.000 0.433 162 V N -0.539 119.146 119.914 -0.380 0.000 2.237 162 V HA -0.346 3.774 4.120 -0.000 0.000 0.245 162 V C 2.317 178.161 176.094 -0.416 0.000 1.046 162 V CA 2.046 64.041 62.300 -0.508 0.000 1.007 162 V CB -0.833 30.604 31.823 -0.643 0.000 0.638 162 V HN 0.597 nan 8.190 nan 0.000 0.445 163 E N -0.426 119.635 120.200 -0.233 0.000 2.181 163 E HA -0.343 4.007 4.350 -0.000 0.000 0.225 163 E C 1.983 178.661 176.600 0.130 0.000 1.073 163 E CA 2.864 59.282 56.400 0.029 0.000 0.916 163 E CB -0.298 29.443 29.700 0.068 0.000 0.793 163 E HN 0.629 nan 8.360 nan 0.000 0.472 164 W N 0.098 121.389 121.300 -0.015 0.000 2.304 164 W HA -0.185 4.475 4.660 -0.000 0.000 0.328 164 W C 2.819 179.357 176.519 0.031 0.000 1.242 164 W CA 1.148 58.492 57.345 -0.002 0.000 1.243 164 W CB -1.685 27.759 29.460 -0.026 0.000 1.170 164 W HN 0.380 nan 8.180 nan 0.000 0.460 165 A N 0.210 123.166 122.820 0.226 0.000 1.906 165 A HA -0.273 4.047 4.320 -0.000 0.000 0.222 165 A C 1.848 179.684 177.584 0.419 0.000 1.282 165 A CA 2.872 55.044 52.037 0.225 0.000 0.675 165 A CB -1.599 17.402 19.000 0.002 0.000 0.838 165 A HN 0.423 nan 8.150 nan 0.000 0.469 166 W N -1.939 119.478 121.300 0.195 0.000 2.584 166 W HA 0.320 4.979 4.660 -0.000 0.000 0.264 166 W C 1.978 178.544 176.519 0.078 0.000 1.264 166 W CA 0.630 58.033 57.345 0.098 0.000 1.306 166 W CB -1.466 28.043 29.460 0.083 0.000 1.110 166 W HN 0.821 nan 8.180 nan 0.000 0.606 167 G N -0.128 108.864 108.800 0.320 0.000 2.189 167 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.267 167 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.267 167 G C 0.649 175.614 174.900 0.108 0.000 0.975 167 G CA 0.746 45.958 45.100 0.186 0.000 0.644 167 G HN 0.623 nan 8.290 nan 0.000 0.537 168 G N -1.896 107.017 108.800 0.188 0.000 3.247 168 G HA2 0.626 4.586 3.960 -0.000 0.000 0.199 168 G HA3 0.626 4.586 3.960 -0.000 0.000 0.199 168 G C 0.055 175.076 174.900 0.203 0.000 1.172 168 G CA -0.200 44.948 45.100 0.080 0.000 0.844 168 G HN 0.291 nan 8.290 nan 0.000 0.619 169 F N 0.831 120.941 119.950 0.265 0.000 2.706 169 F HA 0.384 4.911 4.527 -0.000 0.000 0.313 169 F C 0.856 176.876 175.800 0.367 0.000 1.096 169 F CA 0.111 58.298 58.000 0.312 0.000 1.219 169 F CB 1.144 40.253 39.000 0.182 0.000 1.051 169 F HN 0.460 nan 8.300 nan 0.000 0.568 170 S N -0.838 115.082 115.700 0.366 0.000 2.552 170 S HA 0.376 4.846 4.470 -0.000 0.000 0.272 170 S C -0.930 173.353 174.600 -0.529 0.000 1.150 170 S CA -0.867 57.205 58.200 -0.214 0.000 0.849 170 S CB 1.456 64.616 63.200 -0.067 0.000 1.113 170 S HN -0.211 nan 8.310 nan 0.000 0.458 171 V N 2.945 122.148 119.914 -1.185 0.000 2.416 171 V HA 0.289 4.409 4.120 -0.000 0.000 0.267 171 V C 0.190 176.133 176.094 -0.252 0.000 1.007 171 V CA 0.766 62.498 62.300 -0.946 0.000 1.102 171 V CB -0.528 30.549 31.823 -1.243 0.000 1.035 171 V HN 0.884 nan 8.190 nan 0.000 0.473 172 D N 3.161 123.510 120.400 -0.085 0.000 2.714 172 D HA 0.216 4.856 4.640 -0.000 0.000 0.278 172 D C 1.071 177.346 176.300 -0.042 0.000 1.102 172 D CA -0.756 53.274 54.000 0.051 0.000 1.108 172 D CB 1.464 42.277 40.800 0.022 0.000 1.444 172 D HN 0.252 nan 8.370 nan 0.000 0.568 173 N N 0.649 119.282 118.700 -0.113 0.000 2.103 173 N HA -0.173 4.567 4.740 -0.000 0.000 0.200 173 N C -1.211 174.200 175.510 -0.165 0.000 1.016 173 N CA 3.134 56.044 53.050 -0.233 0.000 0.890 173 N CB -0.767 37.616 38.487 -0.173 0.000 1.075 173 N HN 0.304 nan 8.380 nan 0.000 0.506 174 P HA -0.198 nan 4.420 nan 0.000 0.218 174 P C 0.846 178.155 177.300 0.016 0.000 1.150 174 P CA 1.794 64.886 63.100 -0.013 0.000 0.841 174 P CB -0.263 31.448 31.700 0.018 0.000 0.784 175 T N 0.741 115.272 114.554 -0.037 0.000 2.668 175 T HA -0.105 4.245 4.350 -0.000 0.000 0.258 175 T C 1.871 176.471 174.700 -0.166 0.000 1.051 175 T CA 0.920 62.952 62.100 -0.112 0.000 1.155 175 T CB -1.147 67.551 68.868 -0.282 0.000 0.864 175 T HN 0.009 nan 8.240 nan 0.000 0.413 176 L N 2.013 123.068 121.223 -0.280 0.000 2.064 176 L HA -0.232 4.108 4.340 -0.000 0.000 0.216 176 L C 2.593 179.488 176.870 0.041 0.000 1.077 176 L CA 2.648 57.337 54.840 -0.251 0.000 0.766 176 L CB -1.459 40.154 42.059 -0.744 0.000 0.890 176 L HN 0.572 nan 8.230 nan 0.000 0.435 177 T N -1.784 112.787 114.554 0.027 0.000 2.732 177 T HA -0.223 4.127 4.350 -0.000 0.000 0.261 177 T C 1.912 176.769 174.700 0.261 0.000 1.040 177 T CA 1.125 63.316 62.100 0.151 0.000 1.145 177 T CB -0.705 68.205 68.868 0.070 0.000 0.866 177 T HN 0.624 nan 8.240 nan 0.000 0.427 178 R N -0.072 120.563 120.500 0.226 0.000 2.152 178 R HA 0.018 4.358 4.340 -0.000 0.000 0.232 178 R C 1.992 178.502 176.300 0.351 0.000 1.117 178 R CA 1.072 57.319 56.100 0.245 0.000 0.981 178 R CB -0.860 29.574 30.300 0.224 0.000 0.870 178 R HN 0.313 nan 8.270 nan 0.000 0.451 179 F N 1.055 121.082 119.950 0.127 0.000 2.113 179 F HA -0.020 4.507 4.527 -0.000 0.000 0.297 179 F C 2.175 178.095 175.800 0.201 0.000 1.103 179 F CA 0.538 58.606 58.000 0.114 0.000 1.248 179 F CB -0.810 38.242 39.000 0.087 0.000 0.999 179 F HN -0.064 nan 8.300 nan 0.000 0.475 180 F N 0.638 120.778 119.950 0.317 0.000 2.046 180 F HA -0.228 4.299 4.527 -0.000 0.000 0.297 180 F C 2.412 178.380 175.800 0.280 0.000 1.123 180 F CA 1.767 59.941 58.000 0.290 0.000 1.199 180 F CB -0.525 38.667 39.000 0.320 0.000 0.972 180 F HN -0.076 nan 8.300 nan 0.000 0.474 181 A N 0.427 123.294 122.820 0.077 0.000 1.958 181 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 181 A C 2.033 179.581 177.584 -0.059 0.000 1.178 181 A CA 2.025 53.998 52.037 -0.106 0.000 0.642 181 A CB -1.213 17.791 19.000 0.006 0.000 0.816 181 A HN 0.545 nan 8.150 nan 0.000 0.453 182 L N -1.240 119.994 121.223 0.020 0.000 2.044 182 L HA -0.063 4.277 4.340 -0.000 0.000 0.205 182 L C 2.291 179.173 176.870 0.021 0.000 1.075 182 L CA 2.690 57.527 54.840 -0.004 0.000 0.747 182 L CB -1.101 40.916 42.059 -0.070 0.000 0.903 182 L HN 0.618 nan 8.230 nan 0.000 0.435 183 H N -1.447 117.598 119.070 -0.041 0.000 2.421 183 H HA -0.237 4.319 4.556 -0.000 0.000 0.298 183 H C 2.012 177.321 175.328 -0.031 0.000 1.087 183 H CA 2.094 58.124 56.048 -0.030 0.000 1.330 183 H CB -0.391 29.392 29.762 0.034 0.000 1.388 183 H HN 0.429 nan 8.280 nan 0.000 0.526 184 F N -0.482 119.293 119.950 -0.292 0.000 2.113 184 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 184 F C 2.223 177.950 175.800 -0.121 0.000 1.103 184 F CA 1.030 58.835 58.000 -0.325 0.000 1.248 184 F CB -0.123 38.580 39.000 -0.496 0.000 0.999 184 F HN 0.310 nan 8.300 nan 0.000 0.475 185 L N 0.685 122.078 121.223 0.284 0.000 1.988 185 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 185 L C 2.085 179.074 176.870 0.198 0.000 1.071 185 L CA 1.699 56.710 54.840 0.285 0.000 0.744 185 L CB -1.126 40.988 42.059 0.092 0.000 0.893 185 L HN 0.220 nan 8.230 nan 0.000 0.433 186 L N -0.196 121.047 121.223 0.032 0.000 2.011 186 L HA -0.276 4.064 4.340 -0.000 0.000 0.225 186 L C 0.130 176.945 176.870 -0.091 0.000 1.084 186 L CA 2.382 57.204 54.840 -0.029 0.000 0.791 186 L CB -2.312 39.709 42.059 -0.063 0.000 0.898 186 L HN 0.279 nan 8.230 nan 0.000 0.440 187 P HA -0.245 nan 4.420 nan 0.000 0.219 187 P C 1.521 178.651 177.300 -0.283 0.000 1.158 187 P CA 1.832 64.728 63.100 -0.340 0.000 0.895 187 P CB -0.144 31.220 31.700 -0.560 0.000 0.792 188 F N -0.484 119.434 119.950 -0.053 0.000 2.161 188 F HA -0.193 4.334 4.527 -0.000 0.000 0.300 188 F C 2.503 178.286 175.800 -0.028 0.000 1.089 188 F CA 1.143 59.126 58.000 -0.027 0.000 1.282 188 F CB -1.165 37.834 39.000 -0.003 0.000 1.010 188 F HN -0.095 nan 8.300 nan 0.000 0.485 189 A N 0.522 123.421 122.820 0.132 0.000 1.908 189 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 189 A C 2.188 179.786 177.584 0.023 0.000 1.181 189 A CA 1.658 53.733 52.037 0.065 0.000 0.627 189 A CB -1.064 17.958 19.000 0.035 0.000 0.818 189 A HN 0.375 nan 8.150 nan 0.000 0.445 190 I N -0.292 120.267 120.570 -0.019 0.000 2.076 190 I HA -0.335 3.834 4.170 -0.000 0.000 0.237 190 I C 3.025 179.132 176.117 -0.018 0.000 1.059 190 I CA 1.261 62.535 61.300 -0.044 0.000 1.317 190 I CB -0.451 37.496 38.000 -0.088 0.000 1.037 190 I HN 0.369 nan 8.210 nan 0.000 0.398 191 A N 0.786 123.599 122.820 -0.013 0.000 1.954 191 A HA -0.287 4.033 4.320 -0.000 0.000 0.222 191 A C 2.354 179.954 177.584 0.026 0.000 1.199 191 A CA 2.495 54.537 52.037 0.009 0.000 0.657 191 A CB -1.707 17.318 19.000 0.042 0.000 0.823 191 A HN 0.561 nan 8.150 nan 0.000 0.463 192 G N -0.203 108.623 108.800 0.044 0.000 2.434 192 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.214 192 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.214 192 G C 1.527 176.443 174.900 0.026 0.000 1.202 192 G CA 1.055 46.176 45.100 0.036 0.000 0.788 192 G HN 0.521 nan 8.290 nan 0.000 0.539 193 I N 1.026 121.614 120.570 0.029 0.000 2.194 193 I HA -0.228 3.942 4.170 -0.000 0.000 0.246 193 I C 2.973 179.122 176.117 0.053 0.000 1.093 193 I CA 1.611 62.938 61.300 0.044 0.000 1.355 193 I CB -0.968 37.051 38.000 0.031 0.000 1.046 193 I HN 0.108 nan 8.210 nan 0.000 0.413 194 T N 1.735 116.298 114.554 0.015 0.000 2.624 194 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 194 T C 1.987 176.719 174.700 0.054 0.000 1.041 194 T CA 1.519 63.631 62.100 0.020 0.000 1.159 194 T CB -0.284 68.573 68.868 -0.018 0.000 0.863 194 T HN 0.180 nan 8.240 nan 0.000 0.434 195 I N 0.809 121.388 120.570 0.015 0.000 2.236 195 I HA -0.177 3.993 4.170 -0.000 0.000 0.249 195 I C 2.311 178.407 176.117 -0.035 0.000 1.102 195 I CA 1.548 62.837 61.300 -0.017 0.000 1.365 195 I CB -1.077 36.910 38.000 -0.020 0.000 1.051 195 I HN 0.334 nan 8.210 nan 0.000 0.420 196 I N -0.421 120.153 120.570 0.007 0.000 2.193 196 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 196 I C 2.673 178.853 176.117 0.104 0.000 1.084 196 I CA 1.148 62.438 61.300 -0.017 0.000 1.365 196 I CB -0.646 37.384 38.000 0.050 0.000 1.064 196 I HN 0.194 nan 8.210 nan 0.000 0.410 197 H N 1.543 120.675 119.070 0.103 0.000 2.267 197 H HA -0.255 4.301 4.556 -0.000 0.000 0.291 197 H C 2.151 177.522 175.328 0.071 0.000 1.094 197 H CA 2.130 58.269 56.048 0.152 0.000 1.227 197 H CB -0.328 29.485 29.762 0.086 0.000 1.351 197 H HN 0.170 nan 8.280 nan 0.000 0.483 198 L N -0.720 120.520 121.223 0.027 0.000 2.191 198 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 198 L C 2.394 178.980 176.870 -0.473 0.000 1.103 198 L CA 1.673 56.365 54.840 -0.247 0.000 0.769 198 L CB -0.486 41.417 42.059 -0.260 0.000 0.908 198 L HN 0.444 nan 8.230 nan 0.000 0.438 199 T N -0.552 113.826 114.554 -0.293 0.000 2.668 199 T HA -0.138 4.212 4.350 -0.000 0.000 0.258 199 T C 1.601 176.201 174.700 -0.167 0.000 1.051 199 T CA 1.150 63.079 62.100 -0.285 0.000 1.155 199 T CB -0.219 68.473 68.868 -0.295 0.000 0.864 199 T HN 0.069 nan 8.240 nan 0.000 0.413 200 F N 1.116 121.009 119.950 -0.096 0.000 2.111 200 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 200 F C 2.111 177.834 175.800 -0.129 0.000 1.088 200 F CA 0.772 58.728 58.000 -0.075 0.000 1.243 200 F CB -1.053 37.925 39.000 -0.038 0.000 0.996 200 F HN 0.086 nan 8.300 nan 0.000 0.483 201 L N 0.088 121.317 121.223 0.009 0.000 1.944 201 L HA -0.283 4.057 4.340 -0.000 0.000 0.218 201 L C 2.339 179.191 176.870 -0.029 0.000 1.075 201 L CA 2.107 56.890 54.840 -0.096 0.000 0.767 201 L CB -1.232 40.763 42.059 -0.106 0.000 0.890 201 L HN 0.250 nan 8.230 nan 0.000 0.434 202 H N -1.053 117.970 119.070 -0.078 0.000 2.545 202 H HA -0.166 4.390 4.556 -0.000 0.000 0.294 202 H C 1.644 176.927 175.328 -0.075 0.000 1.083 202 H CA 0.576 56.581 56.048 -0.072 0.000 1.204 202 H CB 0.185 29.910 29.762 -0.061 0.000 1.350 202 H HN 0.501 nan 8.280 nan 0.000 0.582 203 E N 0.105 120.331 120.200 0.042 0.000 2.158 203 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 203 E C 2.188 178.759 176.600 -0.049 0.000 0.982 203 E CA 1.113 57.518 56.400 0.008 0.000 0.823 203 E CB 0.231 29.956 29.700 0.041 0.000 0.766 203 E HN 0.525 nan 8.360 nan 0.000 0.468 204 S N -1.083 114.525 115.700 -0.153 0.000 2.526 204 S HA 0.370 4.840 4.470 -0.000 0.000 0.220 204 S C 1.012 175.503 174.600 -0.182 0.000 1.017 204 S CA 0.370 58.433 58.200 -0.228 0.000 0.930 204 S CB 0.938 63.799 63.200 -0.564 0.000 0.856 204 S HN 0.289 nan 8.310 nan 0.000 0.497 205 G N 1.189 109.908 108.800 -0.136 0.000 2.796 205 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.571 205 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.571 205 G C -0.461 174.419 174.900 -0.032 0.000 1.370 205 G CA -0.493 44.578 45.100 -0.049 0.000 0.856 205 G HN 0.772 nan 8.290 nan 0.000 0.538 206 S N -0.392 115.352 115.700 0.072 0.000 2.617 206 S HA 0.442 4.912 4.470 -0.000 0.000 0.269 206 S C 1.114 175.891 174.600 0.295 0.000 1.292 206 S CA -0.000 58.334 58.200 0.223 0.000 1.010 206 S CB 1.543 64.850 63.200 0.179 0.000 0.944 206 S HN 0.856 nan 8.310 nan 0.000 0.536 207 N N 0.884 119.884 118.700 0.500 0.000 2.254 207 N HA 0.158 4.898 4.740 -0.000 0.000 0.272 207 N C -0.423 175.092 175.510 0.008 0.000 1.295 207 N CA -0.015 53.210 53.050 0.292 0.000 0.934 207 N CB 0.153 38.798 38.487 0.263 0.000 1.033 207 N HN 0.817 nan 8.380 nan 0.000 0.467 208 N N -1.910 116.754 118.700 -0.061 0.000 4.919 208 N HA 0.099 4.839 4.740 -0.000 0.000 0.180 208 N C -2.848 172.579 175.510 -0.139 0.000 1.062 208 N CA -0.781 51.994 53.050 -0.458 0.000 1.028 208 N CB 0.895 39.170 38.487 -0.354 0.000 1.574 208 N HN 0.138 nan 8.380 nan 0.000 0.679 209 P HA -0.278 nan 4.420 nan 0.000 0.224 209 P C 1.194 178.568 177.300 0.123 0.000 1.130 209 P CA 2.131 65.397 63.100 0.276 0.000 0.976 209 P CB 0.097 31.896 31.700 0.165 0.000 0.781 210 L N -3.257 117.943 121.223 -0.039 0.000 2.275 210 L HA 0.023 4.363 4.340 -0.000 0.000 0.215 210 L C 1.484 178.257 176.870 -0.163 0.000 1.119 210 L CA 0.912 55.657 54.840 -0.157 0.000 0.790 210 L CB -1.265 40.776 42.059 -0.030 0.000 0.919 210 L HN 0.208 nan 8.230 nan 0.000 0.443 211 G N 1.513 110.260 108.800 -0.088 0.000 2.272 211 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.280 211 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.280 211 G C 0.013 174.877 174.900 -0.060 0.000 1.067 211 G CA 0.564 45.607 45.100 -0.096 0.000 0.902 211 G HN 0.497 nan 8.290 nan 0.000 0.500 212 I N -3.649 116.902 120.570 -0.032 0.000 2.827 212 I HA 0.731 4.900 4.170 -0.000 0.000 0.298 212 I C 0.447 176.562 176.117 -0.004 0.000 1.235 212 I CA -1.000 60.296 61.300 -0.006 0.000 1.021 212 I CB 1.782 39.799 38.000 0.028 0.000 1.259 212 I HN 0.229 nan 8.210 nan 0.000 0.427 213 S N 2.572 118.274 115.700 0.004 0.000 3.298 213 S HA -0.061 4.409 4.470 -0.000 0.000 0.389 213 S C 1.115 175.717 174.600 0.003 0.000 1.186 213 S CA 0.535 58.740 58.200 0.008 0.000 1.034 213 S CB -0.029 63.178 63.200 0.011 0.000 0.735 213 S HN 0.839 nan 8.310 nan 0.000 0.510 214 S N 3.099 118.798 115.700 -0.002 0.000 2.556 214 S HA 0.088 4.558 4.470 -0.000 0.000 0.216 214 S C 0.908 175.506 174.600 -0.003 0.000 0.970 214 S CA -0.090 58.102 58.200 -0.013 0.000 0.912 214 S CB 0.025 63.202 63.200 -0.038 0.000 0.790 214 S HN 0.752 nan 8.310 nan 0.000 0.504 215 D N 3.107 123.510 120.400 0.005 0.000 2.228 215 D HA -0.086 4.554 4.640 -0.000 0.000 0.203 215 D C 1.543 177.849 176.300 0.011 0.000 0.988 215 D CA 1.434 55.440 54.000 0.009 0.000 0.864 215 D CB -0.458 40.349 40.800 0.011 0.000 0.928 215 D HN 0.569 nan 8.370 nan 0.000 0.469 216 S N -0.464 115.242 115.700 0.010 0.000 2.660 216 S HA 0.028 4.498 4.470 -0.000 0.000 0.223 216 S C 0.287 174.894 174.600 0.013 0.000 0.963 216 S CA 0.020 58.227 58.200 0.012 0.000 0.932 216 S CB 0.223 63.430 63.200 0.012 0.000 0.775 216 S HN 0.151 nan 8.310 nan 0.000 0.531 217 D N 0.569 120.977 120.400 0.013 0.000 3.491 217 D HA 0.119 4.759 4.640 -0.000 0.000 0.240 217 D C -0.773 175.542 176.300 0.025 0.000 1.487 217 D CA -0.167 53.844 54.000 0.018 0.000 0.936 217 D CB -0.015 40.791 40.800 0.009 0.000 1.451 217 D HN -0.045 nan 8.370 nan 0.000 0.678 218 K N 0.835 121.257 120.400 0.037 0.000 2.132 218 K HA 0.758 5.078 4.320 -0.000 0.000 0.241 218 K C 0.364 177.026 176.600 0.104 0.000 1.000 218 K CA -0.906 55.411 56.287 0.051 0.000 0.911 218 K CB 1.863 34.384 32.500 0.035 0.000 1.093 218 K HN 0.436 nan 8.250 nan 0.000 0.460 219 I N -1.685 118.981 120.570 0.159 0.000 2.722 219 I HA 0.360 4.530 4.170 -0.000 0.000 0.295 219 I C -2.719 173.546 176.117 0.247 0.000 1.161 219 I CA -2.866 58.596 61.300 0.270 0.000 1.032 219 I CB 2.327 40.629 38.000 0.503 0.000 1.244 219 I HN 0.298 nan 8.210 nan 0.000 0.421 220 P HA -0.063 nan 4.420 nan 0.000 0.261 220 P C 0.575 177.994 177.300 0.199 0.000 1.183 220 P CA 0.274 63.447 63.100 0.123 0.000 0.761 220 P CB 0.592 32.306 31.700 0.023 0.000 0.785 221 F N 3.453 123.498 119.950 0.159 0.000 2.111 221 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 221 F C 1.365 177.306 175.800 0.235 0.000 1.088 221 F CA 1.724 59.866 58.000 0.236 0.000 1.243 221 F CB -0.372 38.705 39.000 0.129 0.000 0.996 221 F HN 0.455 nan 8.300 nan 0.000 0.483 222 H N 0.421 119.615 119.070 0.206 0.000 2.472 222 H HA 0.271 4.827 4.556 -0.000 0.000 0.338 222 H C -1.857 173.404 175.328 -0.112 0.000 1.133 222 H CA -2.272 53.815 56.048 0.065 0.000 1.216 222 H CB 1.674 31.483 29.762 0.079 0.000 1.497 222 H HN -0.185 nan 8.280 nan 0.000 0.500 223 P HA -0.047 nan 4.420 nan 0.000 0.257 223 P C 0.559 177.760 177.300 -0.164 0.000 1.241 223 P CA 0.543 63.167 63.100 -0.794 0.000 0.816 223 P CB 0.373 31.829 31.700 -0.406 0.000 1.150 224 Y N 0.357 120.523 120.300 -0.224 0.000 1.993 224 Y HA -0.278 4.272 4.550 -0.000 0.000 0.237 224 Y C 2.482 178.039 175.900 -0.572 0.000 1.071 224 Y CA 1.182 59.046 58.100 -0.394 0.000 1.046 224 Y CB -1.473 36.718 38.460 -0.448 0.000 0.949 224 Y HN -0.138 nan 8.280 nan 0.000 0.497 225 Y N 0.501 120.623 120.300 -0.298 0.000 2.574 225 Y HA -0.213 4.337 4.550 -0.000 0.000 0.294 225 Y C 2.633 178.268 175.900 -0.442 0.000 1.142 225 Y CA 0.838 58.594 58.100 -0.573 0.000 1.314 225 Y CB -0.592 37.178 38.460 -1.149 0.000 0.991 225 Y HN 0.190 nan 8.280 nan 0.000 0.555 226 S N -0.450 115.138 115.700 -0.187 0.000 2.338 226 S HA -0.189 4.281 4.470 -0.000 0.000 0.218 226 S C 1.774 176.362 174.600 -0.020 0.000 1.032 226 S CA 1.006 59.263 58.200 0.095 0.000 0.999 226 S CB -1.144 62.129 63.200 0.121 0.000 0.905 226 S HN 0.272 nan 8.310 nan 0.000 0.439 227 F N 2.485 122.399 119.950 -0.060 0.000 2.126 227 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 227 F C 2.598 178.364 175.800 -0.057 0.000 1.096 227 F CA 1.456 59.422 58.000 -0.056 0.000 1.255 227 F CB -0.489 38.452 39.000 -0.098 0.000 0.997 227 F HN 0.178 nan 8.300 nan 0.000 0.479 228 K N 0.109 120.562 120.400 0.088 0.000 2.211 228 K HA -0.204 4.116 4.320 -0.000 0.000 0.204 228 K C 1.558 178.184 176.600 0.043 0.000 1.047 228 K CA 1.792 58.082 56.287 0.005 0.000 0.935 228 K CB -0.134 32.295 32.500 -0.119 0.000 0.728 228 K HN 0.132 nan 8.250 nan 0.000 0.452 229 D N 0.387 120.836 120.400 0.080 0.000 2.137 229 D HA -0.089 4.551 4.640 -0.000 0.000 0.202 229 D C 1.840 178.179 176.300 0.064 0.000 0.970 229 D CA 0.671 54.728 54.000 0.096 0.000 0.837 229 D CB 0.039 40.943 40.800 0.174 0.000 0.981 229 D HN 0.138 nan 8.370 nan 0.000 0.475 230 I N 0.912 121.525 120.570 0.071 0.000 2.208 230 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 230 I C 2.535 178.688 176.117 0.059 0.000 1.097 230 I CA 0.685 62.023 61.300 0.064 0.000 1.363 230 I CB -1.034 37.016 38.000 0.083 0.000 1.051 230 I HN 0.059 nan 8.210 nan 0.000 0.413 231 L N 1.279 122.540 121.223 0.064 0.000 1.970 231 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 231 L C 2.495 179.375 176.870 0.017 0.000 1.071 231 L CA 2.308 57.171 54.840 0.039 0.000 0.751 231 L CB -1.041 41.033 42.059 0.024 0.000 0.889 231 L HN 0.252 nan 8.230 nan 0.000 0.432 232 G N -0.717 108.082 108.800 -0.001 0.000 2.479 232 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 232 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 232 G C 1.468 176.363 174.900 -0.009 0.000 1.115 232 G CA 1.015 46.095 45.100 -0.034 0.000 0.757 232 G HN 0.386 nan 8.290 nan 0.000 0.560 233 L N 1.290 122.520 121.223 0.012 0.000 1.971 233 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 233 L C 3.294 180.182 176.870 0.029 0.000 1.083 233 L CA 2.870 57.721 54.840 0.017 0.000 0.753 233 L CB -1.209 40.863 42.059 0.022 0.000 0.893 233 L HN 0.307 nan 8.230 nan 0.000 0.436 234 T N -1.574 113.000 114.554 0.034 0.000 2.685 234 T HA -0.303 4.047 4.350 -0.000 0.000 0.268 234 T C 2.026 176.755 174.700 0.049 0.000 1.034 234 T CA 2.133 64.256 62.100 0.039 0.000 1.149 234 T CB -1.196 67.695 68.868 0.038 0.000 0.860 234 T HN 0.368 nan 8.240 nan 0.000 0.449 235 L N 0.142 121.393 121.223 0.045 0.000 1.990 235 L HA -0.114 4.226 4.340 -0.000 0.000 0.213 235 L C 3.085 180.013 176.870 0.097 0.000 1.072 235 L CA 2.245 57.120 54.840 0.058 0.000 0.755 235 L CB -0.628 41.452 42.059 0.035 0.000 0.889 235 L HN 0.327 nan 8.230 nan 0.000 0.432 236 M N -0.591 119.071 119.600 0.104 0.000 2.099 236 M HA -0.196 4.284 4.480 -0.000 0.000 0.262 236 M C 2.278 178.647 176.300 0.115 0.000 1.067 236 M CA 1.746 57.152 55.300 0.175 0.000 1.124 236 M CB -0.180 32.526 32.600 0.176 0.000 1.353 236 M HN 0.205 nan 8.290 nan 0.000 0.410 237 L N 0.918 122.183 121.223 0.070 0.000 2.270 237 L HA -0.191 4.149 4.340 -0.000 0.000 0.217 237 L C 2.033 178.941 176.870 0.063 0.000 1.107 237 L CA 1.690 56.574 54.840 0.074 0.000 0.772 237 L CB -0.913 41.184 42.059 0.064 0.000 0.902 237 L HN 0.377 nan 8.230 nan 0.000 0.439 238 T N 0.257 114.854 114.554 0.072 0.000 2.643 238 T HA -0.040 4.310 4.350 -0.000 0.000 0.256 238 T C -0.510 174.245 174.700 0.091 0.000 1.061 238 T CA 1.473 63.618 62.100 0.075 0.000 1.163 238 T CB -1.064 67.858 68.868 0.090 0.000 0.865 238 T HN 0.293 nan 8.240 nan 0.000 0.407 239 P HA -0.170 nan 4.420 nan 0.000 0.216 239 P C 1.513 178.912 177.300 0.165 0.000 1.153 239 P CA 1.308 64.570 63.100 0.269 0.000 0.858 239 P CB -0.321 31.665 31.700 0.476 0.000 0.789 240 F N 1.044 120.661 119.950 -0.556 0.000 2.027 240 F HA -0.268 4.259 4.527 -0.000 0.000 0.297 240 F C 2.409 178.018 175.800 -0.319 0.000 1.129 240 F CA 1.542 58.862 58.000 -1.132 0.000 1.195 240 F CB -0.729 37.541 39.000 -1.217 0.000 0.960 240 F HN -0.282 nan 8.300 nan 0.000 0.485 241 L N -0.149 120.817 121.223 -0.429 0.000 1.970 241 L HA -0.264 4.075 4.340 -0.000 0.000 0.212 241 L C 2.415 179.184 176.870 -0.169 0.000 1.071 241 L CA 2.023 56.619 54.840 -0.407 0.000 0.751 241 L CB -1.560 40.361 42.059 -0.230 0.000 0.889 241 L HN 0.259 nan 8.230 nan 0.000 0.432 242 T N 0.677 115.245 114.554 0.024 0.000 2.592 242 T HA -0.281 4.069 4.350 -0.000 0.000 0.267 242 T C 1.848 176.707 174.700 0.265 0.000 1.060 242 T CA 2.056 64.314 62.100 0.263 0.000 1.167 242 T CB -0.460 68.572 68.868 0.274 0.000 0.863 242 T HN 0.122 nan 8.240 nan 0.000 0.431 243 L N 1.266 122.606 121.223 0.196 0.000 1.990 243 L HA -0.015 4.325 4.340 -0.000 0.000 0.213 243 L C 2.458 179.415 176.870 0.145 0.000 1.072 243 L CA 2.167 57.145 54.840 0.229 0.000 0.755 243 L CB -1.023 41.255 42.059 0.365 0.000 0.889 243 L HN 0.277 nan 8.230 nan 0.000 0.432 244 A N -2.025 120.790 122.820 -0.008 0.000 2.238 244 A HA 0.094 4.414 4.320 -0.000 0.000 0.208 244 A C 2.068 179.620 177.584 -0.053 0.000 1.177 244 A CA 0.827 52.830 52.037 -0.057 0.000 0.804 244 A CB -0.386 18.446 19.000 -0.281 0.000 0.823 244 A HN 0.504 nan 8.150 nan 0.000 0.482 245 L N -3.108 118.040 121.223 -0.126 0.000 2.500 245 L HA 0.244 4.584 4.340 -0.000 0.000 0.219 245 L C 1.730 178.387 176.870 -0.354 0.000 1.057 245 L CA 0.481 55.156 54.840 -0.276 0.000 0.854 245 L CB 0.104 41.828 42.059 -0.558 0.000 1.078 245 L HN 0.449 nan 8.230 nan 0.000 0.480 246 F N -1.973 118.005 119.950 0.048 0.000 2.559 246 F HA 0.146 4.673 4.527 -0.000 0.000 0.286 246 F C 1.463 177.290 175.800 0.046 0.000 1.108 246 F CA 0.083 58.106 58.000 0.039 0.000 1.436 246 F CB 0.599 39.619 39.000 0.034 0.000 1.130 246 F HN -0.161 nan 8.300 nan 0.000 0.584 247 S N 0.122 115.964 115.700 0.235 0.000 2.407 247 S HA 0.313 4.783 4.470 -0.000 0.000 0.166 247 S C -2.183 172.515 174.600 0.164 0.000 1.445 247 S CA -1.263 57.041 58.200 0.172 0.000 1.260 247 S CB -0.102 63.194 63.200 0.160 0.000 1.401 247 S HN -0.196 nan 8.310 nan 0.000 0.379 248 P HA -0.124 nan 4.420 nan 0.000 0.214 248 P C 0.755 178.177 177.300 0.203 0.000 1.169 248 P CA 1.329 64.536 63.100 0.178 0.000 0.908 248 P CB 0.049 31.860 31.700 0.185 0.000 0.791 249 N N -0.762 118.047 118.700 0.180 0.000 2.421 249 N HA -0.008 4.732 4.740 -0.000 0.000 0.201 249 N C 1.351 176.948 175.510 0.145 0.000 1.198 249 N CA -0.012 53.145 53.050 0.179 0.000 0.838 249 N CB -0.266 38.297 38.487 0.128 0.000 1.011 249 N HN 0.090 nan 8.380 nan 0.000 0.463 250 L N 0.904 122.217 121.223 0.149 0.000 1.961 250 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 250 L C 1.817 178.766 176.870 0.133 0.000 1.072 250 L CA 1.635 56.549 54.840 0.122 0.000 0.749 250 L CB -0.646 41.487 42.059 0.124 0.000 0.889 250 L HN 0.104 nan 8.230 nan 0.000 0.432 251 L N -0.245 121.087 121.223 0.182 0.000 2.549 251 L HA 0.067 4.407 4.340 -0.000 0.000 0.229 251 L C 0.935 177.951 176.870 0.242 0.000 1.158 251 L CA 0.263 55.236 54.840 0.222 0.000 0.842 251 L CB -1.174 41.092 42.059 0.345 0.000 0.952 251 L HN 0.422 nan 8.230 nan 0.000 0.452 252 G N -0.421 108.506 108.800 0.211 0.000 2.368 252 G HA2 0.170 4.130 3.960 -0.000 0.000 0.320 252 G HA3 0.170 4.130 3.960 -0.000 0.000 0.320 252 G C -0.923 174.096 174.900 0.197 0.000 1.158 252 G CA -0.441 44.788 45.100 0.216 0.000 0.912 252 G HN -0.090 nan 8.290 nan 0.000 0.456 253 D N 3.002 123.516 120.400 0.191 0.000 2.493 253 D HA 0.022 4.662 4.640 -0.000 0.000 0.240 253 D C -0.985 175.455 176.300 0.233 0.000 1.142 253 D CA -1.094 53.013 54.000 0.178 0.000 0.872 253 D CB 1.909 42.819 40.800 0.182 0.000 1.173 253 D HN 0.207 nan 8.370 nan 0.000 0.467 254 P HA 0.014 nan 4.420 nan 0.000 0.251 254 P C 0.810 178.241 177.300 0.219 0.000 1.223 254 P CA 0.189 63.361 63.100 0.119 0.000 0.796 254 P CB 0.515 32.167 31.700 -0.079 0.000 1.068 255 E N 1.211 121.526 120.200 0.192 0.000 2.409 255 E HA -0.147 4.203 4.350 -0.000 0.000 0.198 255 E C 1.507 178.237 176.600 0.217 0.000 1.024 255 E CA 0.642 57.145 56.400 0.172 0.000 0.861 255 E CB -1.019 28.761 29.700 0.134 0.000 0.788 255 E HN 0.034 nan 8.360 nan 0.000 0.521 256 N N -0.890 117.989 118.700 0.299 0.000 2.370 256 N HA 0.019 4.759 4.740 -0.000 0.000 0.198 256 N C -0.397 175.305 175.510 0.321 0.000 1.156 256 N CA 0.123 53.320 53.050 0.244 0.000 0.839 256 N CB -0.090 38.510 38.487 0.188 0.000 0.989 256 N HN 0.067 nan 8.380 nan 0.000 0.468 257 F N -0.730 119.321 119.950 0.169 0.000 2.641 257 F HA 0.340 4.867 4.527 -0.000 0.000 0.302 257 F C 0.354 176.248 175.800 0.158 0.000 1.098 257 F CA -0.009 58.137 58.000 0.243 0.000 1.318 257 F CB 0.557 39.667 39.000 0.184 0.000 1.035 257 F HN -0.203 nan 8.300 nan 0.000 0.551 258 T N 1.968 116.622 114.554 0.166 0.000 2.864 258 T HA 0.290 4.640 4.350 -0.000 0.000 0.310 258 T C -2.543 172.018 174.700 -0.231 0.000 1.040 258 T CA -1.788 60.290 62.100 -0.036 0.000 0.977 258 T CB 1.280 70.162 68.868 0.023 0.000 0.976 258 T HN -0.291 nan 8.240 nan 0.000 0.459 259 P HA -0.018 nan 4.420 nan 0.000 0.264 259 P C -0.255 176.848 177.300 -0.329 0.000 1.156 259 P CA 0.103 62.792 63.100 -0.686 0.000 0.756 259 P CB 0.318 31.572 31.700 -0.743 0.000 0.764 260 A N 3.465 126.097 122.820 -0.313 0.000 2.583 260 A HA 0.043 4.363 4.320 -0.000 0.000 0.231 260 A C 0.666 178.016 177.584 -0.389 0.000 1.065 260 A CA 0.555 52.349 52.037 -0.407 0.000 0.760 260 A CB -0.280 18.251 19.000 -0.782 0.000 1.001 260 A HN 0.641 nan 8.150 nan 0.000 0.509 261 N N 2.029 120.498 118.700 -0.386 0.000 2.607 261 N HA 0.308 5.048 4.740 -0.000 0.000 0.271 261 N C -2.623 172.670 175.510 -0.360 0.000 1.142 261 N CA -1.663 51.226 53.050 -0.269 0.000 0.810 261 N CB 1.791 40.239 38.487 -0.065 0.000 1.306 261 N HN 0.104 nan 8.380 nan 0.000 0.536 262 P HA -0.038 nan 4.420 nan 0.000 0.224 262 P C 0.816 178.116 177.300 -0.000 0.000 1.142 262 P CA 1.036 63.690 63.100 -0.743 0.000 0.778 262 P CB 0.367 31.782 31.700 -0.474 0.000 0.764 263 L N -3.200 118.086 121.223 0.105 0.000 2.638 263 L HA 0.158 4.498 4.340 -0.000 0.000 0.232 263 L C 0.169 177.128 176.870 0.149 0.000 1.099 263 L CA 0.013 54.949 54.840 0.160 0.000 0.883 263 L CB 0.575 42.660 42.059 0.044 0.000 1.136 263 L HN -0.321 nan 8.230 nan 0.000 0.492 264 V N -0.229 119.793 119.914 0.179 0.000 2.419 264 V HA 0.234 4.354 4.120 -0.000 0.000 0.287 264 V C -0.200 175.675 176.094 -0.364 0.000 1.017 264 V CA -0.472 61.790 62.300 -0.064 0.000 0.844 264 V CB 1.325 33.119 31.823 -0.049 0.000 1.011 264 V HN 0.031 nan 8.190 nan 0.000 0.429 265 T N 6.918 120.964 114.554 -0.846 0.000 2.737 265 T HA 0.295 4.645 4.350 -0.000 0.000 0.296 265 T C -2.271 172.076 174.700 -0.590 0.000 0.922 265 T CA -0.902 60.390 62.100 -1.347 0.000 1.079 265 T CB 0.807 68.925 68.868 -1.251 0.000 0.892 265 T HN 0.401 nan 8.240 nan 0.000 0.514 266 P HA -0.015 nan 4.420 nan 0.000 0.263 266 P C -1.347 175.856 177.300 -0.161 0.000 1.168 266 P CA -0.991 61.995 63.100 -0.191 0.000 0.759 266 P CB 0.266 31.916 31.700 -0.083 0.000 0.782 267 P HA -0.180 nan 4.420 nan 0.000 0.216 267 P C -0.072 177.233 177.300 0.008 0.000 1.150 267 P CA 1.700 64.719 63.100 -0.136 0.000 0.837 267 P CB 0.074 31.624 31.700 -0.250 0.000 0.786 268 H N -0.305 118.744 119.070 -0.035 0.000 2.486 268 H HA 0.415 4.971 4.556 -0.000 0.000 0.239 268 H C -0.132 175.191 175.328 -0.008 0.000 1.480 268 H CA -0.764 55.277 56.048 -0.011 0.000 1.324 268 H CB 0.128 29.891 29.762 0.002 0.000 1.486 268 H HN 0.076 nan 8.280 nan 0.000 0.544 269 I N 3.709 124.337 120.570 0.096 0.000 2.307 269 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 269 I C -0.967 175.151 176.117 0.002 0.000 1.021 269 I CA -0.651 60.674 61.300 0.042 0.000 1.224 269 I CB 0.002 38.004 38.000 0.004 0.000 1.376 269 I HN 0.217 nan 8.210 nan 0.000 0.470 270 K N 7.883 128.269 120.400 -0.024 0.000 2.463 270 K HA 0.513 4.833 4.320 -0.000 0.000 0.255 270 K C -2.454 174.042 176.600 -0.174 0.000 0.942 270 K CA -1.825 54.395 56.287 -0.113 0.000 0.814 270 K CB 1.651 34.129 32.500 -0.038 0.000 1.122 270 K HN 0.351 nan 8.250 nan 0.000 0.425 271 P HA -0.072 nan 4.420 nan 0.000 0.270 271 P C -0.451 176.669 177.300 -0.300 0.000 1.216 271 P CA 0.085 62.997 63.100 -0.312 0.000 0.788 271 P CB 0.446 31.882 31.700 -0.440 0.000 0.883 272 E N 0.853 120.766 120.200 -0.480 0.000 2.436 272 E HA -0.103 4.247 4.350 -0.000 0.000 0.262 272 E C 1.263 177.376 176.600 -0.811 0.000 1.063 272 E CA 0.170 56.044 56.400 -0.876 0.000 0.944 272 E CB -0.084 28.604 29.700 -1.688 0.000 0.950 272 E HN 0.566 nan 8.360 nan 0.000 0.444 273 W N 3.448 124.344 121.300 -0.675 0.000 2.335 273 W HA -0.322 4.338 4.660 -0.000 0.000 0.311 273 W C 1.117 177.376 176.519 -0.433 0.000 1.213 273 W CA 1.153 58.239 57.345 -0.431 0.000 1.274 273 W CB -0.882 28.423 29.460 -0.257 0.000 1.148 273 W HN 0.725 nan 8.180 nan 0.000 0.498 274 Y N -1.627 117.977 120.300 -1.160 0.000 2.716 274 Y HA 0.028 4.578 4.550 -0.000 0.000 0.302 274 Y C 1.233 176.805 175.900 -0.547 0.000 1.160 274 Y CA -0.125 57.318 58.100 -1.094 0.000 1.362 274 Y CB -1.913 35.259 38.460 -2.146 0.000 0.988 274 Y HN -0.146 nan 8.280 nan 0.000 0.546 275 F N -0.875 118.839 119.950 -0.394 0.000 2.752 275 F HA 0.243 4.770 4.527 -0.000 0.000 0.310 275 F C 1.832 177.390 175.800 -0.404 0.000 1.097 275 F CA -1.152 56.606 58.000 -0.402 0.000 1.238 275 F CB -0.613 38.168 39.000 -0.366 0.000 1.061 275 F HN 0.060 nan 8.300 nan 0.000 0.591 276 L N 0.254 121.460 121.223 -0.029 0.000 2.030 276 L HA -0.350 3.990 4.340 -0.000 0.000 0.222 276 L C 2.732 179.644 176.870 0.070 0.000 1.082 276 L CA 2.336 57.220 54.840 0.074 0.000 0.785 276 L CB -1.236 40.891 42.059 0.113 0.000 0.895 276 L HN 0.253 nan 8.230 nan 0.000 0.439 277 F N 0.601 120.597 119.950 0.077 0.000 2.063 277 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 277 F C 2.449 178.237 175.800 -0.021 0.000 1.109 277 F CA 1.109 59.104 58.000 -0.008 0.000 1.212 277 F CB -1.418 37.537 39.000 -0.074 0.000 0.973 277 F HN -0.022 nan 8.300 nan 0.000 0.480 278 A N -0.162 122.309 122.820 -0.583 0.000 1.902 278 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 278 A C 2.207 179.753 177.584 -0.062 0.000 1.181 278 A CA 1.431 53.325 52.037 -0.239 0.000 0.623 278 A CB -1.767 16.936 19.000 -0.496 0.000 0.818 278 A HN 0.648 nan 8.150 nan 0.000 0.443 279 Y N 1.075 121.245 120.300 -0.216 0.000 2.069 279 Y HA -0.277 4.273 4.550 -0.000 0.000 0.278 279 Y C 2.649 178.495 175.900 -0.090 0.000 1.175 279 Y CA 1.383 59.399 58.100 -0.140 0.000 1.134 279 Y CB -1.065 37.325 38.460 -0.118 0.000 0.965 279 Y HN 0.333 nan 8.280 nan 0.000 0.498 280 A N 0.714 123.447 122.820 -0.145 0.000 1.859 280 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 280 A C 2.463 179.953 177.584 -0.158 0.000 1.198 280 A CA 2.480 54.377 52.037 -0.232 0.000 0.629 280 A CB -1.379 17.565 19.000 -0.094 0.000 0.830 280 A HN 0.572 nan 8.150 nan 0.000 0.446 281 I N -0.613 119.929 120.570 -0.045 0.000 2.145 281 I HA -0.308 3.862 4.170 -0.000 0.000 0.244 281 I C 2.580 178.669 176.117 -0.047 0.000 1.075 281 I CA 1.898 63.195 61.300 -0.005 0.000 1.332 281 I CB -0.392 37.660 38.000 0.086 0.000 1.033 281 I HN 0.475 nan 8.210 nan 0.000 0.410 282 L N 0.484 121.670 121.223 -0.061 0.000 2.083 282 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 282 L C 2.858 179.663 176.870 -0.109 0.000 1.083 282 L CA 1.361 56.160 54.840 -0.070 0.000 0.752 282 L CB -0.290 41.742 42.059 -0.045 0.000 0.899 282 L HN 0.129 nan 8.230 nan 0.000 0.433 283 R N -0.679 119.701 120.500 -0.200 0.000 2.070 283 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 283 R C 2.340 178.555 176.300 -0.141 0.000 1.138 283 R CA 1.758 57.725 56.100 -0.221 0.000 0.936 283 R CB -0.579 29.485 30.300 -0.392 0.000 0.839 283 R HN 0.341 nan 8.270 nan 0.000 0.429 284 S N 0.508 116.129 115.700 -0.132 0.000 2.441 284 S HA -0.132 4.338 4.470 -0.000 0.000 0.242 284 S C 0.587 175.148 174.600 -0.066 0.000 1.018 284 S CA 0.835 58.984 58.200 -0.084 0.000 0.988 284 S CB -0.106 63.055 63.200 -0.064 0.000 0.778 284 S HN 0.092 nan 8.310 nan 0.000 0.498 285 I N 3.031 123.559 120.570 -0.070 0.000 2.281 285 I HA 0.217 4.387 4.170 -0.000 0.000 0.293 285 I C -2.161 173.923 176.117 -0.055 0.000 1.085 285 I CA -2.768 58.494 61.300 -0.064 0.000 1.257 285 I CB 0.830 38.787 38.000 -0.072 0.000 1.430 285 I HN -0.102 nan 8.210 nan 0.000 0.489 286 P HA 0.138 nan 4.420 nan 0.000 0.244 286 P C -0.607 176.673 177.300 -0.033 0.000 1.769 286 P CA 0.025 63.103 63.100 -0.036 0.000 1.102 286 P CB 0.208 31.890 31.700 -0.030 0.000 1.937 287 N N 2.307 120.985 118.700 -0.036 0.000 2.929 287 N HA 0.008 4.748 4.740 -0.000 0.000 0.245 287 N C 0.636 176.123 175.510 -0.038 0.000 1.081 287 N CA -0.333 52.697 53.050 -0.034 0.000 1.048 287 N CB 1.561 40.025 38.487 -0.039 0.000 1.629 287 N HN -0.045 nan 8.380 nan 0.000 0.598 288 K N 1.809 122.191 120.400 -0.031 0.000 1.986 288 K HA -0.236 4.084 4.320 -0.000 0.000 0.230 288 K C 1.606 178.174 176.600 -0.054 0.000 1.048 288 K CA 1.986 58.252 56.287 -0.035 0.000 1.008 288 K CB -0.157 32.325 32.500 -0.030 0.000 0.737 288 K HN 0.415 nan 8.250 nan 0.000 0.447 289 L N 0.867 122.055 121.223 -0.059 0.000 2.013 289 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 289 L C 2.268 179.097 176.870 -0.068 0.000 1.073 289 L CA 2.526 57.324 54.840 -0.071 0.000 0.753 289 L CB -1.369 40.648 42.059 -0.069 0.000 0.890 289 L HN 0.502 nan 8.230 nan 0.000 0.432 290 G N -1.346 107.417 108.800 -0.061 0.000 2.459 290 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 290 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 290 G C 1.563 176.423 174.900 -0.067 0.000 1.183 290 G CA 0.771 45.832 45.100 -0.065 0.000 0.776 290 G HN 0.622 nan 8.290 nan 0.000 0.552 291 G N 0.435 109.198 108.800 -0.062 0.000 2.529 291 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 291 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 291 G C 1.818 176.681 174.900 -0.062 0.000 1.177 291 G CA 1.558 46.622 45.100 -0.060 0.000 0.773 291 G HN 0.351 nan 8.290 nan 0.000 0.573 292 V N 1.014 120.883 119.914 -0.076 0.000 2.233 292 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 292 V C 2.995 179.042 176.094 -0.079 0.000 1.050 292 V CA 2.015 64.254 62.300 -0.102 0.000 1.010 292 V CB -0.618 31.122 31.823 -0.138 0.000 0.637 292 V HN 0.403 nan 8.190 nan 0.000 0.444 293 L N -0.079 121.104 121.223 -0.067 0.000 2.021 293 L HA -0.269 4.071 4.340 -0.000 0.000 0.215 293 L C 2.748 179.619 176.870 0.001 0.000 1.074 293 L CA 1.895 56.713 54.840 -0.037 0.000 0.760 293 L CB -1.000 41.033 42.059 -0.044 0.000 0.889 293 L HN 0.404 nan 8.230 nan 0.000 0.433 294 A N 0.080 122.885 122.820 -0.025 0.000 1.884 294 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 294 A C 2.228 179.898 177.584 0.144 0.000 1.197 294 A CA 2.281 54.315 52.037 -0.005 0.000 0.637 294 A CB -0.946 18.018 19.000 -0.060 0.000 0.827 294 A HN 0.350 nan 8.150 nan 0.000 0.450 295 L N -0.256 121.008 121.223 0.068 0.000 1.971 295 L HA -0.167 4.173 4.340 -0.000 0.000 0.215 295 L C 2.709 179.639 176.870 0.099 0.000 1.072 295 L CA 2.595 57.475 54.840 0.066 0.000 0.758 295 L CB -1.204 40.837 42.059 -0.031 0.000 0.889 295 L HN 0.456 nan 8.230 nan 0.000 0.433 296 A N -0.183 122.666 122.820 0.049 0.000 1.870 296 A HA -0.341 3.979 4.320 -0.000 0.000 0.219 296 A C 2.442 180.119 177.584 0.154 0.000 1.286 296 A CA 3.220 55.295 52.037 0.064 0.000 0.682 296 A CB -1.709 17.312 19.000 0.035 0.000 0.844 296 A HN 0.727 nan 8.150 nan 0.000 0.460 297 A N -0.318 122.635 122.820 0.222 0.000 2.076 297 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 297 A C 2.411 180.207 177.584 0.353 0.000 1.160 297 A CA 2.401 54.630 52.037 0.319 0.000 0.653 297 A CB -1.117 18.152 19.000 0.449 0.000 0.801 297 A HN 1.379 nan 8.150 nan 0.000 0.455 298 S N -0.993 114.954 115.700 0.411 0.000 2.402 298 S HA -0.129 4.340 4.470 -0.000 0.000 0.233 298 S C 1.567 176.317 174.600 0.250 0.000 1.030 298 S CA 1.872 60.278 58.200 0.343 0.000 1.003 298 S CB -0.410 62.967 63.200 0.295 0.000 0.813 298 S HN 0.302 nan 8.310 nan 0.000 0.477 299 V N 0.325 120.366 119.914 0.212 0.000 2.911 299 V HA 0.312 4.432 4.120 -0.000 0.000 0.237 299 V C 2.194 178.332 176.094 0.072 0.000 1.156 299 V CA 0.450 62.846 62.300 0.160 0.000 1.180 299 V CB -0.342 31.576 31.823 0.159 0.000 0.932 299 V HN 0.382 nan 8.190 nan 0.000 0.483 300 L N 0.272 121.561 121.223 0.111 0.000 2.263 300 L HA -0.224 4.116 4.340 -0.000 0.000 0.216 300 L C 2.245 179.218 176.870 0.172 0.000 1.111 300 L CA 1.625 56.556 54.840 0.152 0.000 0.773 300 L CB -0.387 41.807 42.059 0.225 0.000 0.906 300 L HN 0.380 nan 8.230 nan 0.000 0.439 301 I N -0.354 120.294 120.570 0.130 0.000 2.335 301 I HA -0.335 3.835 4.170 -0.000 0.000 0.251 301 I C 2.307 178.479 176.117 0.091 0.000 1.129 301 I CA 1.139 62.498 61.300 0.099 0.000 1.402 301 I CB 0.101 38.079 38.000 -0.037 0.000 1.069 301 I HN 0.227 nan 8.210 nan 0.000 0.424 302 L N 0.131 121.375 121.223 0.034 0.000 2.034 302 L HA -0.322 4.018 4.340 -0.000 0.000 0.217 302 L C 2.383 179.396 176.870 0.237 0.000 1.077 302 L CA 1.984 56.862 54.840 0.062 0.000 0.769 302 L CB -0.814 41.125 42.059 -0.200 0.000 0.890 302 L HN 0.222 nan 8.230 nan 0.000 0.435 303 F N -0.721 119.339 119.950 0.184 0.000 2.236 303 F HA -0.275 4.252 4.527 -0.000 0.000 0.302 303 F C 2.233 178.109 175.800 0.127 0.000 1.073 303 F CA 0.689 58.808 58.000 0.199 0.000 1.336 303 F CB -0.136 38.950 39.000 0.142 0.000 1.040 303 F HN 0.070 nan 8.300 nan 0.000 0.507 304 L N -0.722 120.671 121.223 0.283 0.000 2.095 304 L HA -0.182 4.158 4.340 -0.000 0.000 0.204 304 L C 2.375 179.217 176.870 -0.046 0.000 1.080 304 L CA 0.281 55.232 54.840 0.185 0.000 0.759 304 L CB -0.593 41.579 42.059 0.188 0.000 0.914 304 L HN 0.053 nan 8.230 nan 0.000 0.439 305 I N 0.516 121.006 120.570 -0.133 0.000 2.188 305 I HA -0.291 3.878 4.170 -0.000 0.000 0.246 305 I C -0.127 175.583 176.117 -0.679 0.000 1.033 305 I CA 2.271 63.291 61.300 -0.467 0.000 1.307 305 I CB -2.699 34.881 38.000 -0.700 0.000 1.005 305 I HN 0.204 nan 8.210 nan 0.000 0.421 306 P HA -0.155 nan 4.420 nan 0.000 0.218 306 P C 1.609 178.711 177.300 -0.329 0.000 1.146 306 P CA 1.471 64.251 63.100 -0.532 0.000 0.813 306 P CB -0.114 31.162 31.700 -0.706 0.000 0.778 307 F N -2.165 117.777 119.950 -0.013 0.000 2.746 307 F HA 0.173 4.700 4.527 -0.000 0.000 0.297 307 F C 1.444 177.258 175.800 0.023 0.000 1.113 307 F CA 0.244 58.259 58.000 0.025 0.000 1.367 307 F CB -0.668 38.350 39.000 0.031 0.000 1.111 307 F HN -0.198 nan 8.300 nan 0.000 0.590 308 L N 0.357 121.645 121.223 0.108 0.000 3.036 308 L HA 0.210 4.550 4.340 -0.000 0.000 0.237 308 L C -0.626 176.268 176.870 0.041 0.000 1.319 308 L CA -0.106 54.771 54.840 0.061 0.000 1.112 308 L CB -0.771 41.299 42.059 0.019 0.000 1.480 308 L HN 0.063 nan 8.230 nan 0.000 0.506 309 H N 0.425 119.497 119.070 0.002 0.000 2.505 309 H HA 0.353 4.909 4.556 -0.000 0.000 0.338 309 H C 0.281 175.615 175.328 0.010 0.000 1.057 309 H CA -0.414 55.647 56.048 0.021 0.000 1.202 309 H CB 1.223 31.067 29.762 0.135 0.000 1.466 309 H HN -0.085 nan 8.280 nan 0.000 0.499 310 K N 2.650 122.812 120.400 -0.396 0.000 2.511 310 K HA 0.089 4.409 4.320 -0.000 0.000 0.209 310 K C 0.390 176.799 176.600 -0.319 0.000 1.301 310 K CA -0.087 56.051 56.287 -0.248 0.000 0.967 310 K CB 0.760 33.195 32.500 -0.110 0.000 1.109 310 K HN 0.467 nan 8.250 nan 0.000 0.561 311 S N 1.969 117.364 115.700 -0.508 0.000 2.549 311 S HA 0.030 4.500 4.470 -0.000 0.000 0.286 311 S C 1.202 175.662 174.600 -0.234 0.000 1.314 311 S CA 0.001 58.008 58.200 -0.322 0.000 1.062 311 S CB 0.565 63.587 63.200 -0.297 0.000 0.865 311 S HN 0.032 nan 8.310 nan 0.000 0.498 312 K N 2.741 123.067 120.400 -0.123 0.000 2.362 312 K HA 0.003 4.323 4.320 -0.000 0.000 0.200 312 K C 0.608 177.151 176.600 -0.096 0.000 1.046 312 K CA 0.970 57.181 56.287 -0.126 0.000 0.952 312 K CB -0.010 32.372 32.500 -0.197 0.000 0.753 312 K HN 0.692 nan 8.250 nan 0.000 0.466 313 Q N -0.302 119.463 119.800 -0.058 0.000 2.204 313 Q HA 0.251 4.591 4.340 -0.000 0.000 0.254 313 Q C 0.994 176.978 176.000 -0.027 0.000 0.981 313 Q CA -0.398 55.389 55.803 -0.027 0.000 0.897 313 Q CB 1.958 30.707 28.738 0.018 0.000 1.273 313 Q HN -0.026 nan 8.270 nan 0.000 0.464 314 R N 0.135 120.593 120.500 -0.070 0.000 2.074 314 R HA 0.025 4.365 4.340 -0.000 0.000 0.218 314 R C 0.559 176.726 176.300 -0.220 0.000 1.137 314 R CA 1.197 57.221 56.100 -0.125 0.000 0.998 314 R CB 0.206 30.377 30.300 -0.214 0.000 0.895 314 R HN 0.791 nan 8.270 nan 0.000 0.442 315 T N -1.970 112.410 114.554 -0.290 0.000 2.918 315 T HA 0.248 4.598 4.350 -0.000 0.000 0.283 315 T C 0.987 175.339 174.700 -0.580 0.000 1.001 315 T CA -0.686 61.138 62.100 -0.461 0.000 1.041 315 T CB 1.444 70.055 68.868 -0.429 0.000 1.028 315 T HN 0.104 nan 8.240 nan 0.000 0.511 316 M N 0.953 119.998 119.600 -0.925 0.000 2.618 316 M HA 0.033 4.513 4.480 -0.000 0.000 0.240 316 M C 1.865 177.719 176.300 -0.744 0.000 1.123 316 M CA 0.162 54.956 55.300 -0.844 0.000 1.060 316 M CB -0.670 31.257 32.600 -1.123 0.000 1.535 316 M HN 0.783 nan 8.290 nan 0.000 0.507 317 T N 0.632 114.698 114.554 -0.813 0.000 2.737 317 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 317 T C 0.939 175.507 174.700 -0.220 0.000 1.040 317 T CA 1.373 63.135 62.100 -0.565 0.000 1.142 317 T CB -0.336 68.059 68.868 -0.789 0.000 0.861 317 T HN 0.472 nan 8.240 nan 0.000 0.456 318 F N 1.018 120.888 119.950 -0.133 0.000 2.850 318 F HA 0.398 4.925 4.527 -0.000 0.000 0.306 318 F C 0.753 176.516 175.800 -0.062 0.000 1.162 318 F CA -0.845 57.116 58.000 -0.066 0.000 1.327 318 F CB 0.321 39.295 39.000 -0.044 0.000 0.953 318 F HN -0.231 nan 8.300 nan 0.000 0.507 319 R N 1.405 121.943 120.500 0.063 0.000 2.644 319 R HA 0.155 4.495 4.340 -0.000 0.000 0.271 319 R C -2.059 174.273 176.300 0.052 0.000 1.687 319 R CA -1.357 54.763 56.100 0.033 0.000 1.655 319 R CB 0.488 30.766 30.300 -0.037 0.000 1.285 319 R HN -0.039 nan 8.270 nan 0.000 0.643 320 P HA -0.271 nan 4.420 nan 0.000 0.218 320 P C 1.194 178.565 177.300 0.119 0.000 1.154 320 P CA 1.389 64.555 63.100 0.109 0.000 0.872 320 P CB 0.389 32.144 31.700 0.091 0.000 0.790 321 L N -0.372 120.909 121.223 0.096 0.000 1.955 321 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 321 L C 2.860 179.818 176.870 0.146 0.000 1.072 321 L CA 2.133 57.035 54.840 0.103 0.000 0.755 321 L CB -1.429 40.677 42.059 0.078 0.000 0.888 321 L HN 0.039 nan 8.230 nan 0.000 0.432 322 S N -0.603 115.180 115.700 0.139 0.000 2.368 322 S HA -0.287 4.183 4.470 -0.000 0.000 0.226 322 S C 1.837 176.614 174.600 0.294 0.000 1.044 322 S CA 1.507 59.839 58.200 0.221 0.000 1.062 322 S CB -0.388 62.850 63.200 0.064 0.000 0.931 322 S HN 0.396 nan 8.310 nan 0.000 0.440 323 Q N 0.193 120.119 119.800 0.209 0.000 2.012 323 Q HA -0.208 4.132 4.340 -0.000 0.000 0.211 323 Q C 2.446 178.724 176.000 0.462 0.000 1.009 323 Q CA 2.004 58.006 55.803 0.332 0.000 0.866 323 Q CB -0.893 28.049 28.738 0.340 0.000 0.945 323 Q HN 0.446 nan 8.270 nan 0.000 0.414 324 T N 1.175 115.946 114.554 0.362 0.000 2.721 324 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 324 T C 1.696 176.557 174.700 0.267 0.000 1.038 324 T CA 1.222 63.514 62.100 0.319 0.000 1.145 324 T CB -0.269 68.711 68.868 0.187 0.000 0.858 324 T HN 0.080 nan 8.240 nan 0.000 0.459 325 L N 0.425 121.779 121.223 0.218 0.000 2.005 325 L HA 0.090 4.429 4.340 -0.000 0.000 0.207 325 L C 1.941 178.853 176.870 0.070 0.000 1.072 325 L CA 1.621 56.503 54.840 0.069 0.000 0.744 325 L CB -1.280 40.782 42.059 0.007 0.000 0.895 325 L HN 0.330 nan 8.230 nan 0.000 0.433 326 F N -0.523 119.512 119.950 0.142 0.000 2.024 326 F HA -0.364 4.163 4.527 -0.000 0.000 0.296 326 F C 2.112 177.847 175.800 -0.107 0.000 1.137 326 F CA 2.445 60.499 58.000 0.090 0.000 1.200 326 F CB -0.934 38.055 39.000 -0.018 0.000 0.954 326 F HN 0.156 nan 8.300 nan 0.000 0.497 327 W N 0.095 121.536 121.300 0.235 0.000 2.325 327 W HA -0.222 4.438 4.660 -0.000 0.000 0.299 327 W C 2.287 178.758 176.519 -0.079 0.000 1.215 327 W CA 0.926 58.293 57.345 0.036 0.000 1.244 327 W CB -0.866 28.674 29.460 0.133 0.000 1.140 327 W HN 0.200 nan 8.180 nan 0.000 0.523 328 L N 0.180 121.502 121.223 0.165 0.000 2.042 328 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 328 L C 2.291 179.128 176.870 -0.054 0.000 1.076 328 L CA 1.747 56.615 54.840 0.047 0.000 0.749 328 L CB -1.212 40.852 42.059 0.009 0.000 0.893 328 L HN 0.083 nan 8.230 nan 0.000 0.432 329 L N -1.516 119.607 121.223 -0.168 0.000 2.017 329 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 329 L C 2.343 179.078 176.870 -0.225 0.000 1.073 329 L CA 1.745 56.446 54.840 -0.232 0.000 0.745 329 L CB -0.579 41.272 42.059 -0.347 0.000 0.894 329 L HN 0.097 nan 8.230 nan 0.000 0.432 330 V N 0.398 120.110 119.914 -0.337 0.000 2.219 330 V HA -0.388 3.732 4.120 -0.000 0.000 0.248 330 V C 2.826 178.863 176.094 -0.094 0.000 1.053 330 V CA 2.085 64.228 62.300 -0.262 0.000 1.009 330 V CB -1.550 30.161 31.823 -0.188 0.000 0.636 330 V HN 0.641 nan 8.190 nan 0.000 0.445 331 A N 0.281 123.094 122.820 -0.011 0.000 1.948 331 A HA -0.342 3.978 4.320 -0.000 0.000 0.220 331 A C 2.056 179.633 177.584 -0.013 0.000 1.177 331 A CA 2.465 54.505 52.037 0.005 0.000 0.636 331 A CB -1.009 18.009 19.000 0.030 0.000 0.815 331 A HN 0.642 nan 8.150 nan 0.000 0.449 332 N N 0.020 118.707 118.700 -0.022 0.000 2.137 332 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 332 N C 1.471 176.982 175.510 0.002 0.000 1.017 332 N CA 1.908 54.960 53.050 0.003 0.000 0.859 332 N CB -0.417 38.073 38.487 0.006 0.000 1.002 332 N HN 0.536 nan 8.380 nan 0.000 0.428 333 L N -0.632 120.561 121.223 -0.050 0.000 2.044 333 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 333 L C 2.157 179.004 176.870 -0.038 0.000 1.075 333 L CA 0.395 55.174 54.840 -0.102 0.000 0.747 333 L CB -0.590 41.337 42.059 -0.221 0.000 0.903 333 L HN 0.192 nan 8.230 nan 0.000 0.435 334 L N 0.260 121.460 121.223 -0.038 0.000 2.137 334 L HA -0.249 4.090 4.340 -0.000 0.000 0.213 334 L C 2.177 179.071 176.870 0.041 0.000 1.085 334 L CA 1.821 56.653 54.840 -0.014 0.000 0.760 334 L CB -0.404 41.640 42.059 -0.025 0.000 0.893 334 L HN 0.132 nan 8.230 nan 0.000 0.434 335 I N -1.794 118.811 120.570 0.058 0.000 2.188 335 I HA -0.281 3.889 4.170 -0.000 0.000 0.237 335 I C 2.328 178.570 176.117 0.208 0.000 1.073 335 I CA 0.988 62.379 61.300 0.151 0.000 1.359 335 I CB -0.322 37.755 38.000 0.128 0.000 1.083 335 I HN 0.147 nan 8.210 nan 0.000 0.412 336 L N 0.357 121.650 121.223 0.117 0.000 2.064 336 L HA -0.337 4.003 4.340 -0.000 0.000 0.216 336 L C 2.606 179.535 176.870 0.098 0.000 1.077 336 L CA 1.873 56.764 54.840 0.084 0.000 0.766 336 L CB -0.911 41.175 42.059 0.045 0.000 0.890 336 L HN 0.309 nan 8.230 nan 0.000 0.435 337 T N -1.703 112.932 114.554 0.135 0.000 2.622 337 T HA -0.272 4.078 4.350 -0.000 0.000 0.266 337 T C 1.255 176.031 174.700 0.127 0.000 1.047 337 T CA 1.729 63.916 62.100 0.144 0.000 1.159 337 T CB -0.424 68.524 68.868 0.134 0.000 0.863 337 T HN 0.562 nan 8.240 nan 0.000 0.422 338 W N 2.477 123.740 121.300 -0.061 0.000 2.289 338 W HA -0.263 4.397 4.660 -0.000 0.000 0.331 338 W C 1.715 178.120 176.519 -0.190 0.000 1.283 338 W CA 1.204 58.480 57.345 -0.115 0.000 1.252 338 W CB -0.957 28.436 29.460 -0.112 0.000 1.153 338 W HN 0.122 nan 8.180 nan 0.000 0.467 339 I N 1.446 121.781 120.570 -0.390 0.000 2.143 339 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 339 I C 2.607 178.416 176.117 -0.514 0.000 1.068 339 I CA 2.124 62.978 61.300 -0.742 0.000 1.326 339 I CB -2.257 35.510 38.000 -0.389 0.000 1.028 339 I HN 0.332 nan 8.210 nan 0.000 0.412 340 G N 0.748 109.412 108.800 -0.227 0.000 2.513 340 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.219 340 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.219 340 G C 1.630 176.516 174.900 -0.023 0.000 1.160 340 G CA 1.442 46.508 45.100 -0.056 0.000 0.767 340 G HN 0.564 nan 8.290 nan 0.000 0.571 341 S N -0.644 114.983 115.700 -0.121 0.000 2.603 341 S HA 0.160 4.630 4.470 -0.000 0.000 0.229 341 S C 0.668 175.100 174.600 -0.280 0.000 0.972 341 S CA 0.281 58.406 58.200 -0.126 0.000 0.935 341 S CB 0.049 63.209 63.200 -0.068 0.000 0.769 341 S HN 0.275 nan 8.310 nan 0.000 0.536 342 Q N 2.353 121.852 119.800 -0.501 0.000 2.333 342 Q HA 0.504 4.844 4.340 -0.000 0.000 0.267 342 Q C -2.702 173.080 176.000 -0.362 0.000 1.012 342 Q CA -2.687 52.709 55.803 -0.679 0.000 0.824 342 Q CB 1.654 29.283 28.738 -1.849 0.000 1.290 342 Q HN 0.213 nan 8.270 nan 0.000 0.449 343 P HA -0.077 nan 4.420 nan 0.000 0.270 343 P C -0.131 177.200 177.300 0.051 0.000 1.216 343 P CA -0.083 63.018 63.100 0.002 0.000 0.788 343 P CB 0.616 32.343 31.700 0.045 0.000 0.883 344 V N 1.851 121.781 119.914 0.028 0.000 2.276 344 V HA 0.153 4.273 4.120 -0.000 0.000 0.249 344 V C 0.748 176.870 176.094 0.046 0.000 1.160 344 V CA 0.847 63.157 62.300 0.018 0.000 1.042 344 V CB -1.418 30.398 31.823 -0.012 0.000 1.224 344 V HN 0.573 nan 8.190 nan 0.000 0.496 345 E N 0.967 121.213 120.200 0.077 0.000 2.408 345 E HA 0.449 4.799 4.350 -0.000 0.000 0.266 345 E C -1.316 175.301 176.600 0.028 0.000 1.025 345 E CA -1.054 55.371 56.400 0.041 0.000 0.881 345 E CB 1.621 31.324 29.700 0.005 0.000 1.660 345 E HN 0.656 nan 8.360 nan 0.000 0.458 346 H N 1.377 120.377 119.070 -0.117 0.000 2.472 346 H HA 0.273 4.829 4.556 -0.000 0.000 0.335 346 H C -1.604 173.536 175.328 -0.313 0.000 1.136 346 H CA -1.639 54.323 56.048 -0.144 0.000 1.264 346 H CB 1.247 30.953 29.762 -0.094 0.000 1.486 346 H HN 0.249 nan 8.280 nan 0.000 0.517 347 P HA -0.127 nan 4.420 nan 0.000 0.218 347 P C 1.326 178.437 177.300 -0.316 0.000 1.152 347 P CA 0.935 63.459 63.100 -0.960 0.000 0.826 347 P CB 0.198 31.524 31.700 -0.622 0.000 0.790 348 F N 0.526 120.321 119.950 -0.259 0.000 2.065 348 F HA -0.329 4.198 4.527 -0.000 0.000 0.286 348 F C 2.509 178.193 175.800 -0.193 0.000 1.072 348 F CA 0.855 58.688 58.000 -0.279 0.000 1.288 348 F CB -1.167 37.643 39.000 -0.317 0.000 0.963 348 F HN -0.168 nan 8.300 nan 0.000 0.496 349 I N -0.485 120.135 120.570 0.084 0.000 2.127 349 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 349 I C 2.410 178.545 176.117 0.030 0.000 1.075 349 I CA 1.529 62.849 61.300 0.034 0.000 1.334 349 I CB -0.514 37.514 38.000 0.046 0.000 1.040 349 I HN 0.167 nan 8.210 nan 0.000 0.405 350 I N 1.302 121.907 120.570 0.059 0.000 2.202 350 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 350 I C 2.330 178.475 176.117 0.047 0.000 1.091 350 I CA 1.557 62.893 61.300 0.060 0.000 1.368 350 I CB -0.313 37.749 38.000 0.105 0.000 1.058 350 I HN 0.087 nan 8.210 nan 0.000 0.410 351 I N 0.563 121.162 120.570 0.047 0.000 2.185 351 I HA -0.310 3.860 4.170 -0.000 0.000 0.246 351 I C 2.508 178.668 176.117 0.071 0.000 1.088 351 I CA 1.586 62.939 61.300 0.088 0.000 1.347 351 I CB -1.471 36.630 38.000 0.168 0.000 1.041 351 I HN 0.419 nan 8.210 nan 0.000 0.415 352 G N 0.111 108.926 108.800 0.025 0.000 2.484 352 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.215 352 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.215 352 G C 1.469 176.377 174.900 0.014 0.000 1.219 352 G CA 0.495 45.592 45.100 -0.006 0.000 0.791 352 G HN 0.390 nan 8.290 nan 0.000 0.550 353 Q N -0.698 119.106 119.800 0.005 0.000 2.224 353 Q HA -0.206 4.134 4.340 -0.000 0.000 0.213 353 Q C 2.698 178.717 176.000 0.032 0.000 0.998 353 Q CA 1.603 57.411 55.803 0.009 0.000 0.895 353 Q CB -0.244 28.497 28.738 0.006 0.000 0.926 353 Q HN 0.377 nan 8.270 nan 0.000 0.417 354 M N -0.369 119.258 119.600 0.044 0.000 2.062 354 M HA -0.109 4.371 4.480 -0.000 0.000 0.259 354 M C 2.439 178.785 176.300 0.077 0.000 1.076 354 M CA 1.591 56.924 55.300 0.056 0.000 1.122 354 M CB -1.276 31.358 32.600 0.057 0.000 1.312 354 M HN 0.282 nan 8.290 nan 0.000 0.412 355 A N 0.199 123.069 122.820 0.083 0.000 2.009 355 A HA -0.196 4.124 4.320 -0.000 0.000 0.222 355 A C 2.428 180.099 177.584 0.146 0.000 1.175 355 A CA 2.486 54.583 52.037 0.101 0.000 0.651 355 A CB -0.917 18.139 19.000 0.095 0.000 0.815 355 A HN 0.576 nan 8.150 nan 0.000 0.459 356 S N -0.796 114.986 115.700 0.138 0.000 2.357 356 S HA -0.081 4.389 4.470 -0.000 0.000 0.221 356 S C 1.791 176.567 174.600 0.293 0.000 1.031 356 S CA 1.225 59.556 58.200 0.218 0.000 0.982 356 S CB -0.402 62.868 63.200 0.117 0.000 0.853 356 S HN 0.415 nan 8.310 nan 0.000 0.458 357 L N 1.901 123.218 121.223 0.156 0.000 2.083 357 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 357 L C 2.503 179.470 176.870 0.161 0.000 1.083 357 L CA 1.459 56.376 54.840 0.128 0.000 0.752 357 L CB -1.213 40.882 42.059 0.061 0.000 0.899 357 L HN 0.309 nan 8.230 nan 0.000 0.433 358 S N -1.630 114.154 115.700 0.140 0.000 2.354 358 S HA -0.311 4.159 4.470 -0.000 0.000 0.219 358 S C 2.025 176.689 174.600 0.107 0.000 1.035 358 S CA 1.592 59.850 58.200 0.097 0.000 1.037 358 S CB -0.679 62.571 63.200 0.084 0.000 0.956 358 S HN 0.544 nan 8.310 nan 0.000 0.428 359 Y N 1.311 121.636 120.300 0.041 0.000 1.940 359 Y HA -0.281 4.269 4.550 -0.000 0.000 0.250 359 Y C 1.915 177.782 175.900 -0.056 0.000 1.132 359 Y CA 2.377 60.460 58.100 -0.029 0.000 1.079 359 Y CB -1.309 37.156 38.460 0.009 0.000 0.940 359 Y HN 0.349 nan 8.280 nan 0.000 0.490 360 F N 0.292 120.196 119.950 -0.076 0.000 2.111 360 F HA -0.333 4.194 4.527 -0.000 0.000 0.300 360 F C 2.525 178.232 175.800 -0.155 0.000 1.088 360 F CA 2.374 60.282 58.000 -0.153 0.000 1.243 360 F CB -1.311 37.707 39.000 0.029 0.000 0.996 360 F HN 0.130 nan 8.300 nan 0.000 0.483 361 T N 0.357 114.954 114.554 0.071 0.000 2.777 361 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 361 T C 2.146 176.780 174.700 -0.110 0.000 1.040 361 T CA 1.460 63.560 62.100 0.000 0.000 1.141 361 T CB -0.524 68.353 68.868 0.015 0.000 0.868 361 T HN 0.211 nan 8.240 nan 0.000 0.444 362 I N 0.801 121.247 120.570 -0.206 0.000 2.208 362 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 362 I C 2.289 178.157 176.117 -0.415 0.000 1.097 362 I CA 1.361 62.432 61.300 -0.380 0.000 1.363 362 I CB -0.465 37.250 38.000 -0.476 0.000 1.051 362 I HN 0.207 nan 8.210 nan 0.000 0.413 363 L N -0.052 120.975 121.223 -0.327 0.000 2.049 363 L HA -0.132 4.208 4.340 -0.000 0.000 0.203 363 L C 2.435 179.281 176.870 -0.040 0.000 1.074 363 L CA 1.119 55.863 54.840 -0.159 0.000 0.749 363 L CB -0.405 41.427 42.059 -0.378 0.000 0.907 363 L HN 0.208 nan 8.230 nan 0.000 0.439 364 L N -0.979 120.207 121.223 -0.061 0.000 2.240 364 L HA -0.065 4.275 4.340 -0.000 0.000 0.211 364 L C 2.010 178.901 176.870 0.035 0.000 1.106 364 L CA 1.071 55.922 54.840 0.018 0.000 0.793 364 L CB 0.048 42.144 42.059 0.062 0.000 0.927 364 L HN 0.265 nan 8.230 nan 0.000 0.446 365 I N -1.752 118.826 120.570 0.014 0.000 3.534 365 I HA -0.069 4.101 4.170 -0.000 0.000 0.251 365 I C 2.054 178.182 176.117 0.019 0.000 1.136 365 I CA 0.054 61.366 61.300 0.020 0.000 1.475 365 I CB 0.102 38.110 38.000 0.013 0.000 1.526 365 I HN -0.047 nan 8.210 nan 0.000 0.454 366 L N 0.456 121.662 121.223 -0.027 0.000 1.970 366 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 366 L C 2.646 179.555 176.870 0.064 0.000 1.071 366 L CA 1.984 56.806 54.840 -0.031 0.000 0.751 366 L CB -0.959 41.021 42.059 -0.130 0.000 0.889 366 L HN 0.210 nan 8.230 nan 0.000 0.432 367 F N 0.869 120.799 119.950 -0.033 0.000 2.063 367 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 367 F C 0.198 175.977 175.800 -0.036 0.000 1.109 367 F CA 1.558 59.536 58.000 -0.035 0.000 1.212 367 F CB -1.298 37.668 39.000 -0.056 0.000 0.973 367 F HN 0.205 nan 8.300 nan 0.000 0.480 368 P HA -0.065 nan 4.420 nan 0.000 0.220 368 P C 1.252 178.582 177.300 0.051 0.000 1.152 368 P CA 1.532 64.675 63.100 0.072 0.000 0.812 368 P CB -0.116 31.622 31.700 0.063 0.000 0.792 369 T N 0.976 115.568 114.554 0.063 0.000 2.735 369 T HA -0.009 4.341 4.350 -0.000 0.000 0.256 369 T C 1.934 176.661 174.700 0.045 0.000 1.042 369 T CA 0.735 62.861 62.100 0.042 0.000 1.147 369 T CB -0.614 68.275 68.868 0.034 0.000 0.865 369 T HN -0.066 nan 8.240 nan 0.000 0.421 370 I N 1.857 122.467 120.570 0.067 0.000 2.399 370 I HA -0.147 4.023 4.170 -0.000 0.000 0.254 370 I C 2.657 178.807 176.117 0.054 0.000 1.146 370 I CA 1.272 62.613 61.300 0.068 0.000 1.412 370 I CB -1.674 36.389 38.000 0.105 0.000 1.076 370 I HN 0.324 nan 8.210 nan 0.000 0.432 371 G N 0.288 109.115 108.800 0.045 0.000 2.434 371 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.214 371 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.214 371 G C 1.656 176.541 174.900 -0.024 0.000 1.202 371 G CA 1.204 46.294 45.100 -0.017 0.000 0.788 371 G HN 0.285 nan 8.290 nan 0.000 0.539 372 T N 1.356 115.902 114.554 -0.013 0.000 2.622 372 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 372 T C 2.262 176.967 174.700 0.008 0.000 1.047 372 T CA 1.417 63.513 62.100 -0.006 0.000 1.159 372 T CB -0.477 68.393 68.868 0.003 0.000 0.863 372 T HN 0.111 nan 8.240 nan 0.000 0.422 373 L N 1.432 122.664 121.223 0.015 0.000 2.034 373 L HA -0.204 4.136 4.340 -0.000 0.000 0.217 373 L C 2.294 179.175 176.870 0.019 0.000 1.077 373 L CA 1.972 56.823 54.840 0.018 0.000 0.769 373 L CB -0.818 41.254 42.059 0.021 0.000 0.890 373 L HN 0.339 nan 8.230 nan 0.000 0.435 374 E N -0.754 119.458 120.200 0.020 0.000 2.097 374 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 374 E C 1.835 178.455 176.600 0.034 0.000 1.000 374 E CA 1.464 57.878 56.400 0.024 0.000 0.804 374 E CB -0.116 29.594 29.700 0.017 0.000 0.740 374 E HN 0.659 nan 8.360 nan 0.000 0.454 375 N N 0.508 119.232 118.700 0.041 0.000 2.270 375 N HA -0.114 4.626 4.740 -0.000 0.000 0.181 375 N C 1.370 176.924 175.510 0.072 0.000 1.016 375 N CA 0.834 53.937 53.050 0.089 0.000 0.870 375 N CB -0.063 38.477 38.487 0.089 0.000 0.979 375 N HN 0.156 nan 8.380 nan 0.000 0.431 376 K N 0.495 120.918 120.400 0.039 0.000 2.288 376 K HA 0.127 4.447 4.320 -0.000 0.000 0.201 376 K C 1.875 178.473 176.600 -0.003 0.000 1.048 376 K CA 0.580 56.878 56.287 0.019 0.000 0.956 376 K CB 0.009 32.518 32.500 0.015 0.000 0.746 376 K HN 0.157 nan 8.250 nan 0.000 0.461 377 M N 0.284 119.884 119.600 0.001 0.000 2.419 377 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 377 M C 1.703 177.983 176.300 -0.034 0.000 1.082 377 M CA 1.095 56.388 55.300 -0.012 0.000 1.119 377 M CB 0.158 32.758 32.600 0.001 0.000 1.398 377 M HN 0.100 nan 8.290 nan 0.000 0.453 378 L N -0.591 120.612 121.223 -0.035 0.000 2.446 378 L HA 0.033 4.373 4.340 -0.000 0.000 0.219 378 L C 0.622 177.363 176.870 -0.214 0.000 1.116 378 L CA 0.211 54.995 54.840 -0.094 0.000 0.844 378 L CB -0.055 41.990 42.059 -0.024 0.000 0.970 378 L HN 0.438 nan 8.230 nan 0.000 0.457 379 N N -2.245 116.370 118.700 -0.142 0.000 3.041 379 N HA -0.215 4.525 4.740 -0.000 0.000 0.238 379 N C -0.199 175.222 175.510 -0.148 0.000 1.005 379 N CA 0.431 53.390 53.050 -0.152 0.000 0.919 379 N CB -1.401 36.973 38.487 -0.188 0.000 1.104 379 N HN 0.268 nan 8.380 nan 0.000 0.551 380 Y N 0.000 120.294 120.300 -0.010 0.000 2.660 380 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 380 Y CA 0.000 58.094 58.100 -0.009 0.000 1.940 380 Y CB 0.000 38.454 38.460 -0.011 0.000 1.050 380 Y HN 0.000 nan 8.280 nan 0.000 0.758