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 3gdx_1_A DATA FIRST_RESID 10 DATA SEQUENCE TLNGGITDML TELANFEKNV SQAIHKYNAY RKAASVIAKY PHKIKSGAEA DATA SEQUENCE KKLPGVGTKI AEKIDEFLAT GKLRKLEKIR QDDTSSSINF LTRVSGIGPS DATA SEQUENCE AARKFVDEGI KTLEDLRKNE DKLNHHQRIG LKYFGDFEKR IPREEMLQMQ DATA SEQUENCE DIVLNEVKKV DSEYIATVCG SFRRGAESSG DMDVLLTHPS FTSESTKQPK DATA SEQUENCE LLHQVVEQLQ KVHFITDTLS KGETKFMGVC QLPSKNDEKE YPHRRIDIRL DATA SEQUENCE IPKDQYYCGV LYFTGSDIFN KNMRAHALEK GFTINEYTIR PLGVTGVAGE DATA SEQUENCE PLPVDSEKDI FDYIQWKYRE PKDRSE 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.718 174.700 0.029 0.000 1.109 10 T CA 0.000 62.111 62.100 0.019 0.000 1.349 10 T CB 0.000 68.878 68.868 0.017 0.000 0.612 11 L N 1.334 122.575 121.223 0.030 0.000 2.079 11 L HA 0.183 4.354 4.340 -0.283 0.000 0.210 11 L C 0.409 177.318 176.870 0.065 0.000 1.081 11 L CA 1.500 56.365 54.840 0.042 0.000 0.752 11 L CB -0.112 41.968 42.059 0.036 0.000 0.896 11 L HN 0.275 nan 8.230 nan 0.000 0.433 12 N N -0.426 118.311 118.700 0.062 0.000 2.599 12 N HA 0.139 4.709 4.740 -0.283 0.000 0.309 12 N C 1.011 176.538 175.510 0.029 0.000 1.743 12 N CA 0.621 53.711 53.050 0.067 0.000 0.918 12 N CB 1.096 39.629 38.487 0.078 0.000 1.339 12 N HN 0.295 nan 8.380 nan 0.000 0.493 13 G N 0.540 109.359 108.800 0.032 0.000 2.440 13 G HA2 -0.229 3.561 3.960 -0.283 0.000 0.218 13 G HA3 -0.229 3.561 3.960 -0.283 0.000 0.218 13 G C 1.445 176.330 174.900 -0.025 0.000 1.154 13 G CA 1.139 46.245 45.100 0.010 0.000 0.767 13 G HN 0.402 nan 8.290 nan 0.000 0.552 14 G N 0.467 109.275 108.800 0.013 0.000 2.471 14 G HA2 -0.058 3.732 3.960 -0.283 0.000 0.219 14 G HA3 -0.058 3.732 3.960 -0.283 0.000 0.219 14 G C 1.674 176.207 174.900 -0.613 0.000 1.125 14 G CA 0.627 45.689 45.100 -0.063 0.000 0.775 14 G HN 0.474 nan 8.290 nan 0.000 0.548 15 I N 1.069 121.403 120.570 -0.392 0.000 2.585 15 I HA -0.059 3.941 4.170 -0.283 0.000 0.254 15 I C 3.117 179.071 176.117 -0.272 0.000 1.129 15 I CA 1.448 62.482 61.300 -0.444 0.000 1.455 15 I CB -0.235 37.660 38.000 -0.176 0.000 1.111 15 I HN 0.252 nan 8.210 nan 0.000 0.433 16 T N -2.187 112.275 114.554 -0.153 0.000 2.821 16 T HA -0.138 4.042 4.350 -0.283 0.000 0.267 16 T C 1.514 176.150 174.700 -0.106 0.000 1.046 16 T CA 1.220 63.263 62.100 -0.094 0.000 1.139 16 T CB -0.353 68.489 68.868 -0.043 0.000 0.871 16 T HN 0.122 nan 8.240 nan 0.000 0.454 17 D N 0.914 121.238 120.400 -0.127 0.000 2.097 17 D HA -0.058 4.412 4.640 -0.283 0.000 0.195 17 D C 2.023 178.239 176.300 -0.140 0.000 0.989 17 D CA 1.150 55.089 54.000 -0.101 0.000 0.827 17 D CB -0.482 40.272 40.800 -0.077 0.000 0.966 17 D HN 0.384 nan 8.370 nan 0.000 0.456 18 M N 0.206 119.655 119.600 -0.252 0.000 2.082 18 M HA -0.209 4.101 4.480 -0.283 0.000 0.258 18 M C 2.075 178.246 176.300 -0.216 0.000 1.071 18 M CA 1.473 56.618 55.300 -0.259 0.000 1.103 18 M CB -0.203 32.138 32.600 -0.432 0.000 1.307 18 M HN 0.000 nan 8.290 nan 0.000 0.409 19 L N -0.603 120.503 121.223 -0.195 0.000 2.042 19 L HA -0.240 3.930 4.340 -0.283 0.000 0.210 19 L C 2.365 179.143 176.870 -0.153 0.000 1.076 19 L CA 1.854 56.596 54.840 -0.163 0.000 0.749 19 L CB -1.223 40.821 42.059 -0.025 0.000 0.893 19 L HN 0.374 nan 8.230 nan 0.000 0.432 20 T N -1.179 113.326 114.554 -0.082 0.000 2.788 20 T HA -0.224 3.956 4.350 -0.283 0.000 0.268 20 T C 1.803 176.494 174.700 -0.015 0.000 1.044 20 T CA 1.416 63.502 62.100 -0.023 0.000 1.139 20 T CB -0.090 68.777 68.868 -0.003 0.000 0.867 20 T HN 0.369 nan 8.240 nan 0.000 0.454 21 E N 0.448 120.613 120.200 -0.057 0.000 2.106 21 E HA -0.047 4.133 4.350 -0.283 0.000 0.192 21 E C 2.074 178.646 176.600 -0.046 0.000 0.984 21 E CA 0.668 57.051 56.400 -0.027 0.000 0.806 21 E CB -0.133 29.540 29.700 -0.046 0.000 0.750 21 E HN 0.421 nan 8.360 nan 0.000 0.458 22 L N 0.232 121.325 121.223 -0.218 0.000 2.056 22 L HA -0.130 4.040 4.340 -0.283 0.000 0.207 22 L C 2.613 179.371 176.870 -0.188 0.000 1.078 22 L CA 1.005 55.622 54.840 -0.372 0.000 0.749 22 L CB -0.410 41.031 42.059 -1.030 0.000 0.901 22 L HN 0.203 nan 8.230 nan 0.000 0.433 23 A N 0.194 122.940 122.820 -0.122 0.000 1.908 23 A HA -0.229 3.921 4.320 -0.283 0.000 0.218 23 A C 2.059 179.868 177.584 0.374 0.000 1.181 23 A CA 1.966 54.159 52.037 0.260 0.000 0.627 23 A CB -0.588 18.530 19.000 0.196 0.000 0.818 23 A HN 0.429 nan 8.150 nan 0.000 0.445 24 N N -1.009 117.835 118.700 0.240 0.000 2.120 24 N HA -0.144 4.426 4.740 -0.283 0.000 0.188 24 N C 1.452 177.053 175.510 0.151 0.000 1.024 24 N CA 1.562 54.725 53.050 0.188 0.000 0.852 24 N CB -0.613 37.961 38.487 0.144 0.000 1.003 24 N HN 0.601 nan 8.380 nan 0.000 0.424 25 F N 2.328 122.302 119.950 0.040 0.000 2.134 25 F HA -0.120 4.237 4.527 -0.284 0.000 0.299 25 F C 2.106 177.939 175.800 0.056 0.000 1.097 25 F CA 1.234 59.252 58.000 0.031 0.000 1.264 25 F CB 0.120 39.124 39.000 0.006 0.000 1.001 25 F HN -0.097 nan 8.300 nan 0.000 0.479 26 E N 0.752 121.007 120.200 0.092 0.000 2.106 26 E HA -0.218 3.963 4.350 -0.283 0.000 0.192 26 E C 2.092 178.647 176.600 -0.075 0.000 0.984 26 E CA 1.144 57.557 56.400 0.021 0.000 0.806 26 E CB -0.470 29.410 29.700 0.301 0.000 0.750 26 E HN 0.503 nan 8.360 nan 0.000 0.458 27 K N 0.566 120.932 120.400 -0.057 0.000 2.021 27 K HA -0.074 4.076 4.320 -0.283 0.000 0.205 27 K C 1.729 178.194 176.600 -0.225 0.000 1.047 27 K CA 0.988 57.139 56.287 -0.228 0.000 0.943 27 K CB 0.096 32.241 32.500 -0.592 0.000 0.725 27 K HN -0.037 nan 8.250 nan 0.000 0.439 28 N N 0.621 119.206 118.700 -0.191 0.000 2.080 28 N HA -0.127 4.443 4.740 -0.283 0.000 0.189 28 N C 1.972 177.370 175.510 -0.187 0.000 1.036 28 N CA 1.331 54.288 53.050 -0.156 0.000 0.846 28 N CB -0.449 37.988 38.487 -0.083 0.000 1.015 28 N HN 0.023 nan 8.380 nan 0.000 0.423 29 V N 0.742 120.475 119.914 -0.300 0.000 2.300 29 V HA -0.037 3.913 4.120 -0.283 0.000 0.241 29 V C 2.111 177.975 176.094 -0.383 0.000 1.034 29 V CA 1.420 63.490 62.300 -0.382 0.000 1.021 29 V CB -0.554 30.858 31.823 -0.685 0.000 0.662 29 V HN 0.230 nan 8.190 nan 0.000 0.458 30 S N -1.323 114.071 115.700 -0.511 0.000 2.489 30 S HA -0.064 4.236 4.470 -0.283 0.000 0.228 30 S C 0.821 175.321 174.600 -0.166 0.000 0.995 30 S CA 0.192 58.212 58.200 -0.300 0.000 0.934 30 S CB -0.197 62.843 63.200 -0.266 0.000 0.771 30 S HN 0.674 nan 8.310 nan 0.000 0.522 31 Q N -0.611 119.086 119.800 -0.172 0.000 2.453 31 Q HA -0.218 3.952 4.340 -0.283 0.000 0.294 31 Q C -0.175 175.769 176.000 -0.093 0.000 1.295 31 Q CA 0.484 56.209 55.803 -0.130 0.000 0.853 31 Q CB -1.764 26.909 28.738 -0.109 0.000 1.193 31 Q HN 0.526 nan 8.270 nan 0.000 0.461 32 A N 0.466 123.244 122.820 -0.071 0.000 3.047 32 A HA 0.393 4.543 4.320 -0.283 0.000 0.337 32 A C 0.779 178.357 177.584 -0.012 0.000 1.143 32 A CA -0.356 51.670 52.037 -0.018 0.000 0.905 32 A CB 0.147 19.169 19.000 0.036 0.000 1.088 32 A HN 0.379 nan 8.150 nan 0.000 0.488 33 I N 0.938 121.439 120.570 -0.115 0.000 2.236 33 I HA -0.298 3.702 4.170 -0.283 0.000 0.249 33 I C 2.080 178.164 176.117 -0.055 0.000 1.102 33 I CA 2.001 63.228 61.300 -0.122 0.000 1.365 33 I CB -0.152 37.694 38.000 -0.256 0.000 1.051 33 I HN 0.699 nan 8.210 nan 0.000 0.420 34 H N 0.514 119.646 119.070 0.103 0.000 2.395 34 H HA -0.034 4.351 4.556 -0.285 0.000 0.299 34 H C 2.167 177.532 175.328 0.061 0.000 1.070 34 H CA 1.186 57.277 56.048 0.072 0.000 1.356 34 H CB -0.297 29.484 29.762 0.032 0.000 1.401 34 H HN 0.412 nan 8.280 nan 0.000 0.524 35 K N 0.409 120.912 120.400 0.172 0.000 2.147 35 K HA -0.164 3.986 4.320 -0.283 0.000 0.205 35 K C 2.123 178.847 176.600 0.206 0.000 1.049 35 K CA 0.947 57.300 56.287 0.109 0.000 0.936 35 K CB -0.245 32.355 32.500 0.167 0.000 0.722 35 K HN 0.231 nan 8.250 nan 0.000 0.446 36 Y N 2.848 123.225 120.300 0.128 0.000 2.070 36 Y HA -0.234 4.147 4.550 -0.282 0.000 0.280 36 Y C 1.801 177.783 175.900 0.137 0.000 1.148 36 Y CA 1.584 59.776 58.100 0.153 0.000 1.125 36 Y CB -0.467 38.031 38.460 0.064 0.000 0.975 36 Y HN 0.057 nan 8.280 nan 0.000 0.492 37 N N 0.629 119.299 118.700 -0.051 0.000 2.244 37 N HA -0.142 4.428 4.740 -0.283 0.000 0.183 37 N C 1.945 177.398 175.510 -0.095 0.000 1.016 37 N CA 1.165 54.117 53.050 -0.164 0.000 0.866 37 N CB -0.542 37.951 38.487 0.010 0.000 0.980 37 N HN 0.557 nan 8.380 nan 0.000 0.430 38 A N 0.888 123.672 122.820 -0.060 0.000 1.851 38 A HA -0.177 3.974 4.320 -0.283 0.000 0.216 38 A C 1.902 179.411 177.584 -0.124 0.000 1.195 38 A CA 1.182 53.143 52.037 -0.125 0.000 0.622 38 A CB -1.081 17.781 19.000 -0.230 0.000 0.831 38 A HN 0.216 nan 8.150 nan 0.000 0.444 39 Y N -0.047 120.231 120.300 -0.036 0.000 2.128 39 Y HA -0.200 4.179 4.550 -0.285 0.000 0.284 39 Y C 2.703 178.547 175.900 -0.094 0.000 1.154 39 Y CA 1.721 59.794 58.100 -0.045 0.000 1.149 39 Y CB -0.461 37.995 38.460 -0.006 0.000 0.976 39 Y HN 0.225 nan 8.280 nan 0.000 0.505 40 R N 0.207 120.691 120.500 -0.026 0.000 2.091 40 R HA -0.208 3.962 4.340 -0.283 0.000 0.238 40 R C 2.326 178.593 176.300 -0.055 0.000 1.136 40 R CA 1.747 57.776 56.100 -0.118 0.000 0.959 40 R CB -0.321 29.775 30.300 -0.340 0.000 0.856 40 R HN 0.346 nan 8.270 nan 0.000 0.437 41 K N 0.614 120.984 120.400 -0.050 0.000 2.025 41 K HA -0.090 4.060 4.320 -0.283 0.000 0.207 41 K C 2.052 178.649 176.600 -0.006 0.000 1.049 41 K CA 1.432 57.706 56.287 -0.021 0.000 0.933 41 K CB -0.127 32.361 32.500 -0.020 0.000 0.714 41 K HN 0.110 nan 8.250 nan 0.000 0.438 42 A N 1.092 123.911 122.820 -0.002 0.000 1.933 42 A HA -0.084 4.066 4.320 -0.283 0.000 0.218 42 A C 2.340 179.931 177.584 0.011 0.000 1.175 42 A CA 1.825 53.865 52.037 0.006 0.000 0.628 42 A CB -0.794 18.221 19.000 0.024 0.000 0.814 42 A HN 0.531 nan 8.150 nan 0.000 0.444 43 A N -0.749 122.084 122.820 0.022 0.000 1.873 43 A HA -0.090 4.060 4.320 -0.283 0.000 0.215 43 A C 2.497 180.084 177.584 0.005 0.000 1.186 43 A CA 2.148 54.189 52.037 0.008 0.000 0.616 43 A CB -1.067 17.935 19.000 0.004 0.000 0.823 43 A HN 0.606 nan 8.150 nan 0.000 0.442 44 S N -0.784 114.921 115.700 0.007 0.000 2.353 44 S HA -0.157 4.143 4.470 -0.283 0.000 0.222 44 S C 1.956 176.570 174.600 0.023 0.000 1.035 44 S CA 1.811 60.022 58.200 0.018 0.000 1.025 44 S CB -0.621 62.593 63.200 0.023 0.000 0.902 44 S HN 0.504 nan 8.310 nan 0.000 0.440 45 V N 1.184 121.108 119.914 0.018 0.000 2.594 45 V HA -0.029 3.922 4.120 -0.283 0.000 0.253 45 V C 2.000 178.110 176.094 0.026 0.000 1.069 45 V CA 1.819 64.132 62.300 0.022 0.000 1.082 45 V CB -0.408 31.420 31.823 0.008 0.000 0.680 45 V HN 0.614 nan 8.190 nan 0.000 0.469 46 I N -0.131 120.443 120.570 0.007 0.000 2.584 46 I HA -0.038 3.962 4.170 -0.283 0.000 0.255 46 I C 2.574 178.729 176.117 0.063 0.000 1.145 46 I CA 1.034 62.339 61.300 0.008 0.000 1.462 46 I CB -0.488 37.494 38.000 -0.030 0.000 1.102 46 I HN 0.342 nan 8.210 nan 0.000 0.433 47 A N 1.756 124.599 122.820 0.039 0.000 2.024 47 A HA -0.222 3.928 4.320 -0.283 0.000 0.220 47 A C 2.136 179.746 177.584 0.043 0.000 1.164 47 A CA 1.827 53.885 52.037 0.036 0.000 0.643 47 A CB -0.473 18.538 19.000 0.019 0.000 0.806 47 A HN 0.574 nan 8.150 nan 0.000 0.451 48 K N -2.494 117.938 120.400 0.053 0.000 2.358 48 K HA 0.117 4.267 4.320 -0.283 0.000 0.197 48 K C -0.007 176.625 176.600 0.053 0.000 1.025 48 K CA -0.539 55.768 56.287 0.033 0.000 1.104 48 K CB -0.144 32.367 32.500 0.018 0.000 0.855 48 K HN 0.231 nan 8.250 nan 0.000 0.531 49 Y N 4.455 124.724 120.300 -0.052 0.000 2.544 49 Y HA 0.056 4.434 4.550 -0.286 0.000 0.330 49 Y C -1.780 174.039 175.900 -0.134 0.000 1.136 49 Y CA -2.327 55.729 58.100 -0.073 0.000 1.417 49 Y CB 0.944 39.396 38.460 -0.013 0.000 1.229 49 Y HN 0.075 nan 8.280 nan 0.000 0.532 50 P HA 0.057 nan 4.420 nan 0.000 0.255 50 P C -1.019 175.855 177.300 -0.712 0.000 1.427 50 P CA 0.734 63.489 63.100 -0.574 0.000 0.863 50 P CB 0.160 31.519 31.700 -0.568 0.000 1.444 51 H N -0.768 118.084 119.070 -0.364 0.000 2.895 51 H HA 0.303 4.691 4.556 -0.280 0.000 0.373 51 H C -0.362 175.003 175.328 0.061 0.000 1.174 51 H CA -0.928 55.005 56.048 -0.192 0.000 1.144 51 H CB 1.958 31.543 29.762 -0.294 0.000 1.793 51 H HN -0.108 nan 8.280 nan 0.000 0.551 52 K N 2.804 123.329 120.400 0.208 0.000 2.262 52 K HA 0.220 4.370 4.320 -0.283 0.000 0.288 52 K C -0.067 176.661 176.600 0.213 0.000 1.090 52 K CA -0.353 56.042 56.287 0.180 0.000 0.918 52 K CB -0.270 32.298 32.500 0.113 0.000 1.139 52 K HN 0.431 nan 8.250 nan 0.000 0.462 53 I N 5.248 125.970 120.570 0.252 0.000 2.906 53 I HA -0.182 3.818 4.170 -0.283 0.000 0.301 53 I C 0.967 177.161 176.117 0.129 0.000 1.221 53 I CA 0.843 62.261 61.300 0.197 0.000 1.435 53 I CB 0.389 38.455 38.000 0.109 0.000 1.345 53 I HN 0.657 nan 8.210 nan 0.000 0.558 54 K N 4.311 124.775 120.400 0.106 0.000 2.358 54 K HA 0.161 4.311 4.320 -0.283 0.000 0.197 54 K C 0.045 176.679 176.600 0.056 0.000 1.025 54 K CA 0.082 56.412 56.287 0.072 0.000 1.104 54 K CB 0.310 32.844 32.500 0.056 0.000 0.855 54 K HN 0.802 nan 8.250 nan 0.000 0.531 55 S N -2.535 113.196 115.700 0.052 0.000 2.633 55 S HA 0.231 4.531 4.470 -0.283 0.000 0.271 55 S C 0.691 175.307 174.600 0.027 0.000 1.112 55 S CA -0.564 57.660 58.200 0.040 0.000 0.828 55 S CB 0.661 63.879 63.200 0.030 0.000 1.086 55 S HN 0.038 nan 8.310 nan 0.000 0.461 56 G N 0.394 109.211 108.800 0.027 0.000 2.471 56 G HA2 0.227 4.017 3.960 -0.283 0.000 0.219 56 G HA3 0.227 4.017 3.960 -0.283 0.000 0.219 56 G C 1.344 176.244 174.900 -0.001 0.000 1.125 56 G CA 0.952 46.061 45.100 0.016 0.000 0.775 56 G HN 1.361 nan 8.290 nan 0.000 0.548 57 A N 0.616 123.438 122.820 0.005 0.000 1.929 57 A HA 0.058 4.208 4.320 -0.283 0.000 0.216 57 A C 2.091 179.670 177.584 -0.008 0.000 1.176 57 A CA 1.757 53.795 52.037 0.001 0.000 0.628 57 A CB -0.342 18.663 19.000 0.008 0.000 0.816 57 A HN 0.422 nan 8.150 nan 0.000 0.444 58 E N -0.088 120.109 120.200 -0.005 0.000 2.150 58 E HA -0.109 4.071 4.350 -0.283 0.000 0.193 58 E C 2.013 178.557 176.600 -0.095 0.000 0.985 58 E CA 0.890 57.285 56.400 -0.008 0.000 0.814 58 E CB -0.165 29.555 29.700 0.033 0.000 0.752 58 E HN 0.548 nan 8.360 nan 0.000 0.466 59 A N 1.067 123.823 122.820 -0.107 0.000 1.970 59 A HA -0.107 4.043 4.320 -0.283 0.000 0.216 59 A C 2.029 179.542 177.584 -0.118 0.000 1.170 59 A CA 1.129 53.064 52.037 -0.169 0.000 0.645 59 A CB -0.250 18.685 19.000 -0.108 0.000 0.816 59 A HN 0.110 nan 8.150 nan 0.000 0.447 60 K N 0.223 120.586 120.400 -0.063 0.000 2.362 60 K HA -0.076 4.074 4.320 -0.283 0.000 0.200 60 K C 1.642 178.220 176.600 -0.036 0.000 1.046 60 K CA 1.096 57.359 56.287 -0.040 0.000 0.952 60 K CB -0.090 32.399 32.500 -0.019 0.000 0.753 60 K HN 0.438 nan 8.250 nan 0.000 0.466 61 K N 0.342 120.717 120.400 -0.040 0.000 2.209 61 K HA -0.052 4.098 4.320 -0.283 0.000 0.204 61 K C 0.419 177.009 176.600 -0.017 0.000 1.048 61 K CA 0.549 56.828 56.287 -0.015 0.000 0.940 61 K CB -0.091 32.414 32.500 0.009 0.000 0.729 61 K HN 0.163 nan 8.250 nan 0.000 0.451 62 L N 3.231 124.418 121.223 -0.061 0.000 2.397 62 L HA 0.157 4.327 4.340 -0.283 0.000 0.271 62 L C -2.041 174.813 176.870 -0.026 0.000 1.148 62 L CA -2.118 52.693 54.840 -0.048 0.000 0.825 62 L CB 0.087 42.077 42.059 -0.116 0.000 1.117 62 L HN -0.061 nan 8.230 nan 0.000 0.456 63 P HA 0.117 nan 4.420 nan 0.000 0.276 63 P C 0.580 177.876 177.300 -0.006 0.000 1.235 63 P CA 0.366 63.467 63.100 0.002 0.000 0.772 63 P CB 1.468 33.180 31.700 0.019 0.000 0.871 64 G N 1.926 110.717 108.800 -0.013 0.000 2.238 64 G HA2 -0.175 3.615 3.960 -0.283 0.000 0.217 64 G HA3 -0.175 3.615 3.960 -0.283 0.000 0.217 64 G C -0.252 174.627 174.900 -0.035 0.000 0.996 64 G CA -0.214 44.873 45.100 -0.023 0.000 0.632 64 G HN 0.518 nan 8.290 nan 0.000 0.503 65 V N 2.080 121.973 119.914 -0.033 0.000 2.333 65 V HA 0.718 4.668 4.120 -0.283 0.000 0.274 65 V C 1.102 177.178 176.094 -0.030 0.000 1.028 65 V CA 0.206 62.485 62.300 -0.035 0.000 0.851 65 V CB 0.839 32.635 31.823 -0.045 0.000 1.000 65 V HN 0.679 nan 8.190 nan 0.000 0.456 66 G N 3.138 111.919 108.800 -0.031 0.000 2.702 66 G HA2 0.360 4.150 3.960 -0.283 0.000 0.254 66 G HA3 0.360 4.150 3.960 -0.283 0.000 0.254 66 G C 0.954 175.847 174.900 -0.012 0.000 1.380 66 G CA 0.357 45.443 45.100 -0.024 0.000 1.042 66 G HN 0.505 nan 8.290 nan 0.000 0.557 67 T N 0.751 115.300 114.554 -0.007 0.000 2.643 67 T HA -0.084 4.096 4.350 -0.283 0.000 0.264 67 T C 2.477 177.184 174.700 0.013 0.000 1.045 67 T CA 1.323 63.425 62.100 0.003 0.000 1.155 67 T CB -0.164 68.707 68.868 0.004 0.000 0.863 67 T HN 0.253 nan 8.240 nan 0.000 0.420 68 K N 1.223 121.631 120.400 0.013 0.000 2.020 68 K HA -0.019 4.131 4.320 -0.283 0.000 0.212 68 K C 2.235 178.868 176.600 0.055 0.000 1.050 68 K CA 1.301 57.608 56.287 0.032 0.000 0.929 68 K CB -0.931 31.585 32.500 0.027 0.000 0.714 68 K HN 0.400 nan 8.250 nan 0.000 0.443 69 I N 0.995 121.594 120.570 0.048 0.000 2.493 69 I HA -0.220 3.780 4.170 -0.283 0.000 0.254 69 I C 2.373 178.523 176.117 0.056 0.000 1.160 69 I CA 0.835 62.185 61.300 0.084 0.000 1.445 69 I CB -0.340 37.701 38.000 0.068 0.000 1.086 69 I HN 0.074 nan 8.210 nan 0.000 0.433 70 A N 0.631 123.470 122.820 0.032 0.000 1.930 70 A HA -0.196 3.954 4.320 -0.283 0.000 0.217 70 A C 2.185 179.791 177.584 0.037 0.000 1.175 70 A CA 1.483 53.535 52.037 0.024 0.000 0.627 70 A CB -0.402 18.604 19.000 0.011 0.000 0.815 70 A HN 0.435 nan 8.150 nan 0.000 0.443 71 E N -0.083 120.142 120.200 0.042 0.000 2.046 71 E HA -0.146 4.034 4.350 -0.283 0.000 0.190 71 E C 1.990 178.626 176.600 0.061 0.000 0.982 71 E CA 1.175 57.602 56.400 0.045 0.000 0.800 71 E CB -0.160 29.564 29.700 0.041 0.000 0.756 71 E HN 0.555 nan 8.360 nan 0.000 0.449 72 K N 0.629 121.073 120.400 0.073 0.000 2.152 72 K HA -0.130 4.020 4.320 -0.283 0.000 0.206 72 K C 2.105 178.774 176.600 0.114 0.000 1.048 72 K CA 1.003 57.343 56.287 0.088 0.000 0.933 72 K CB -0.091 32.464 32.500 0.092 0.000 0.721 72 K HN 0.161 nan 8.250 nan 0.000 0.447 73 I N 1.162 121.790 120.570 0.096 0.000 2.286 73 I HA -0.245 3.755 4.170 -0.283 0.000 0.245 73 I C 1.723 177.925 176.117 0.142 0.000 1.104 73 I CA 1.092 62.463 61.300 0.119 0.000 1.397 73 I CB -0.253 37.787 38.000 0.066 0.000 1.072 73 I HN 0.150 nan 8.210 nan 0.000 0.417 74 D N 0.640 121.094 120.400 0.090 0.000 2.117 74 D HA -0.223 4.247 4.640 -0.283 0.000 0.197 74 D C 1.989 178.330 176.300 0.068 0.000 0.987 74 D CA 1.193 55.234 54.000 0.069 0.000 0.829 74 D CB -0.129 40.697 40.800 0.044 0.000 0.961 74 D HN 0.399 nan 8.370 nan 0.000 0.460 75 E N -0.382 119.865 120.200 0.079 0.000 2.051 75 E HA -0.190 3.990 4.350 -0.283 0.000 0.192 75 E C 2.033 178.671 176.600 0.065 0.000 0.991 75 E CA 0.618 57.056 56.400 0.062 0.000 0.799 75 E CB -0.189 29.552 29.700 0.069 0.000 0.748 75 E HN 0.188 nan 8.360 nan 0.000 0.449 76 F N 1.060 121.012 119.950 0.003 0.000 2.171 76 F HA -0.112 4.246 4.527 -0.281 0.000 0.300 76 F C 1.871 177.674 175.800 0.006 0.000 1.090 76 F CA 1.083 59.084 58.000 0.002 0.000 1.293 76 F CB 0.009 39.011 39.000 0.003 0.000 1.013 76 F HN 0.014 nan 8.300 nan 0.000 0.486 77 L N -0.621 120.629 121.223 0.046 0.000 2.141 77 L HA -0.134 4.036 4.340 -0.283 0.000 0.209 77 L C 2.646 179.457 176.870 -0.099 0.000 1.094 77 L CA 0.986 55.816 54.840 -0.016 0.000 0.763 77 L CB -0.985 41.116 42.059 0.070 0.000 0.908 77 L HN 0.251 nan 8.230 nan 0.000 0.437 78 A N 0.119 122.892 122.820 -0.078 0.000 1.843 78 A HA -0.148 4.002 4.320 -0.283 0.000 0.213 78 A C 2.408 179.922 177.584 -0.116 0.000 1.202 78 A CA 1.830 53.823 52.037 -0.074 0.000 0.607 78 A CB -0.858 18.119 19.000 -0.037 0.000 0.847 78 A HN 0.431 nan 8.150 nan 0.000 0.445 79 T N -4.438 110.034 114.554 -0.137 0.000 2.937 79 T HA 0.371 4.551 4.350 -0.283 0.000 0.260 79 T C 1.461 176.014 174.700 -0.245 0.000 1.051 79 T CA 1.444 63.457 62.100 -0.146 0.000 1.141 79 T CB -0.080 68.731 68.868 -0.096 0.000 0.879 79 T HN 1.817 nan 8.240 nan 0.000 0.459 80 G N 1.893 110.413 108.800 -0.468 0.000 2.134 80 G HA2 -0.134 3.656 3.960 -0.283 0.000 0.209 80 G HA3 -0.134 3.656 3.960 -0.283 0.000 0.209 80 G C -0.114 174.394 174.900 -0.653 0.000 0.993 80 G CA 0.265 44.907 45.100 -0.764 0.000 0.669 80 G HN 1.007 nan 8.290 nan 0.000 0.519 81 K N -1.873 118.323 120.400 -0.340 0.000 2.580 81 K HA 0.833 4.983 4.320 -0.283 0.000 0.288 81 K C -2.028 174.669 176.600 0.161 0.000 1.041 81 K CA -1.297 55.028 56.287 0.063 0.000 0.855 81 K CB 1.229 33.739 32.500 0.017 0.000 1.543 81 K HN 0.534 nan 8.250 nan 0.000 0.388 82 L N 1.479 122.793 121.223 0.150 0.000 2.381 82 L HA 0.484 4.654 4.340 -0.283 0.000 0.274 82 L C 0.784 177.671 176.870 0.028 0.000 0.988 82 L CA -0.346 54.550 54.840 0.093 0.000 0.824 82 L CB 1.901 44.010 42.059 0.082 0.000 1.263 82 L HN 0.763 nan 8.230 nan 0.000 0.410 83 R N 2.011 122.518 120.500 0.012 0.000 2.096 83 R HA -0.113 4.057 4.340 -0.283 0.000 0.235 83 R C 1.645 177.925 176.300 -0.034 0.000 1.127 83 R CA 1.578 57.673 56.100 -0.008 0.000 0.968 83 R CB -0.058 30.239 30.300 -0.005 0.000 0.861 83 R HN 0.577 nan 8.270 nan 0.000 0.440 84 K N 1.121 121.493 120.400 -0.046 0.000 2.063 84 K HA -0.135 4.015 4.320 -0.283 0.000 0.208 84 K C 1.931 178.436 176.600 -0.159 0.000 1.048 84 K CA 1.276 57.502 56.287 -0.101 0.000 0.928 84 K CB -0.015 32.425 32.500 -0.100 0.000 0.713 84 K HN 0.150 nan 8.250 nan 0.000 0.442 85 L N 0.664 121.813 121.223 -0.123 0.000 2.131 85 L HA -0.102 4.068 4.340 -0.283 0.000 0.206 85 L C 2.505 179.329 176.870 -0.077 0.000 1.087 85 L CA 0.700 55.464 54.840 -0.126 0.000 0.767 85 L CB -0.292 41.719 42.059 -0.079 0.000 0.917 85 L HN 0.228 nan 8.230 nan 0.000 0.441 86 E N 0.476 120.650 120.200 -0.043 0.000 2.058 86 E HA -0.281 3.899 4.350 -0.283 0.000 0.194 86 E C 2.038 178.618 176.600 -0.035 0.000 0.997 86 E CA 1.320 57.706 56.400 -0.024 0.000 0.801 86 E CB -0.035 29.658 29.700 -0.013 0.000 0.746 86 E HN 0.386 nan 8.360 nan 0.000 0.450 87 K N 0.812 121.181 120.400 -0.051 0.000 1.985 87 K HA -0.117 4.033 4.320 -0.283 0.000 0.210 87 K C 2.334 178.899 176.600 -0.059 0.000 1.047 87 K CA 1.173 57.431 56.287 -0.048 0.000 0.932 87 K CB -0.274 32.193 32.500 -0.055 0.000 0.716 87 K HN 0.009 nan 8.250 nan 0.000 0.439 88 I N 1.200 121.696 120.570 -0.124 0.000 2.236 88 I HA -0.333 3.667 4.170 -0.283 0.000 0.249 88 I C 2.441 178.540 176.117 -0.030 0.000 1.102 88 I CA 1.388 62.606 61.300 -0.137 0.000 1.365 88 I CB -0.248 37.536 38.000 -0.360 0.000 1.051 88 I HN 0.246 nan 8.210 nan 0.000 0.420 89 R N 0.155 120.638 120.500 -0.029 0.000 2.148 89 R HA -0.141 4.029 4.340 -0.283 0.000 0.227 89 R C 2.184 178.491 176.300 0.010 0.000 1.103 89 R CA 0.989 57.091 56.100 0.004 0.000 0.983 89 R CB -0.196 30.104 30.300 0.001 0.000 0.874 89 R HN 0.554 nan 8.270 nan 0.000 0.451 90 Q N 0.473 120.274 119.800 0.002 0.000 2.137 90 Q HA -0.082 4.089 4.340 -0.283 0.000 0.198 90 Q C 0.143 176.153 176.000 0.017 0.000 0.960 90 Q CA 0.413 56.220 55.803 0.006 0.000 0.847 90 Q CB -0.027 28.712 28.738 0.001 0.000 0.915 90 Q HN 0.163 nan 8.270 nan 0.000 0.448 91 D N 1.312 121.728 120.400 0.026 0.000 2.412 91 D HA -0.076 4.394 4.640 -0.283 0.000 0.257 91 D C 0.342 176.673 176.300 0.051 0.000 1.217 91 D CA 0.182 54.208 54.000 0.043 0.000 0.897 91 D CB 0.569 41.408 40.800 0.065 0.000 1.132 91 D HN 0.000 nan 8.370 nan 0.000 0.493 92 D N 2.499 122.923 120.400 0.040 0.000 2.123 92 D HA -0.150 4.320 4.640 -0.283 0.000 0.196 92 D C 1.599 177.932 176.300 0.054 0.000 0.992 92 D CA 1.235 55.258 54.000 0.038 0.000 0.833 92 D CB -0.038 40.778 40.800 0.026 0.000 0.954 92 D HN 0.469 nan 8.370 nan 0.000 0.455 93 T N 0.690 115.279 114.554 0.058 0.000 2.652 93 T HA -0.124 4.056 4.350 -0.283 0.000 0.267 93 T C 2.250 177.000 174.700 0.084 0.000 1.039 93 T CA 1.559 63.698 62.100 0.064 0.000 1.153 93 T CB -0.267 68.635 68.868 0.057 0.000 0.863 93 T HN 0.043 nan 8.240 nan 0.000 0.428 94 S N 1.337 117.104 115.700 0.111 0.000 2.370 94 S HA -0.119 4.181 4.470 -0.283 0.000 0.226 94 S C 2.506 177.192 174.600 0.143 0.000 1.033 94 S CA 1.307 59.602 58.200 0.158 0.000 1.011 94 S CB -0.450 62.903 63.200 0.256 0.000 0.852 94 S HN 0.449 nan 8.310 nan 0.000 0.457 95 S N 1.561 117.330 115.700 0.115 0.000 2.359 95 S HA -0.086 4.214 4.470 -0.283 0.000 0.224 95 S C 2.249 176.928 174.600 0.132 0.000 1.035 95 S CA 1.310 59.572 58.200 0.105 0.000 1.018 95 S CB -0.441 62.795 63.200 0.060 0.000 0.876 95 S HN 0.475 nan 8.310 nan 0.000 0.448 96 S N 1.583 117.352 115.700 0.114 0.000 2.343 96 S HA 0.028 4.328 4.470 -0.283 0.000 0.219 96 S C 1.867 176.565 174.600 0.164 0.000 1.033 96 S CA 1.113 59.400 58.200 0.145 0.000 1.014 96 S CB -0.490 62.771 63.200 0.101 0.000 0.915 96 S HN 0.391 nan 8.310 nan 0.000 0.435 97 I N 2.146 122.782 120.570 0.111 0.000 2.248 97 I HA -0.234 3.766 4.170 -0.283 0.000 0.248 97 I C 2.389 178.551 176.117 0.075 0.000 1.107 97 I CA 0.947 62.293 61.300 0.077 0.000 1.373 97 I CB -0.456 37.566 38.000 0.036 0.000 1.055 97 I HN 0.286 nan 8.210 nan 0.000 0.418 98 N N 0.645 119.411 118.700 0.110 0.000 2.166 98 N HA -0.206 4.365 4.740 -0.283 0.000 0.186 98 N C 1.815 177.411 175.510 0.143 0.000 1.019 98 N CA 1.383 54.502 53.050 0.115 0.000 0.856 98 N CB -0.172 38.406 38.487 0.152 0.000 0.993 98 N HN 0.281 nan 8.380 nan 0.000 0.426 99 F N 1.744 121.719 119.950 0.040 0.000 2.128 99 F HA 0.024 4.381 4.527 -0.283 0.000 0.295 99 F C 2.154 177.958 175.800 0.007 0.000 1.100 99 F CA 0.879 58.898 58.000 0.031 0.000 1.260 99 F CB -0.556 38.447 39.000 0.005 0.000 1.009 99 F HN -0.070 nan 8.300 nan 0.000 0.476 100 L N 0.230 121.331 121.223 -0.204 0.000 2.127 100 L HA -0.231 3.939 4.340 -0.283 0.000 0.211 100 L C 2.387 179.123 176.870 -0.223 0.000 1.089 100 L CA 1.790 56.449 54.840 -0.301 0.000 0.757 100 L CB -1.386 40.654 42.059 -0.032 0.000 0.899 100 L HN 0.343 nan 8.230 nan 0.000 0.434 101 T N -3.277 111.206 114.554 -0.117 0.000 3.051 101 T HA -0.147 4.033 4.350 -0.283 0.000 0.269 101 T C 1.775 176.433 174.700 -0.069 0.000 1.127 101 T CA 0.590 62.647 62.100 -0.073 0.000 1.107 101 T CB -0.286 68.554 68.868 -0.047 0.000 0.898 101 T HN 0.324 nan 8.240 nan 0.000 0.517 102 R N 0.539 120.966 120.500 -0.122 0.000 2.307 102 R HA 0.220 4.390 4.340 -0.283 0.000 0.199 102 R C -0.037 176.306 176.300 0.072 0.000 1.000 102 R CA -0.037 56.061 56.100 -0.004 0.000 1.023 102 R CB 0.050 30.381 30.300 0.052 0.000 0.908 102 R HN 0.314 nan 8.270 nan 0.000 0.473 103 V N 1.153 121.035 119.914 -0.053 0.000 2.432 103 V HA 0.046 3.996 4.120 -0.283 0.000 0.275 103 V C 0.457 176.593 176.094 0.069 0.000 1.043 103 V CA -0.495 61.831 62.300 0.042 0.000 0.925 103 V CB 1.610 33.366 31.823 -0.112 0.000 0.985 103 V HN 0.088 nan 8.190 nan 0.000 0.466 104 S N 3.953 119.763 115.700 0.183 0.000 2.515 104 S HA 0.410 4.710 4.470 -0.283 0.000 0.285 104 S C 1.223 175.824 174.600 0.001 0.000 1.265 104 S CA 0.831 59.137 58.200 0.177 0.000 1.079 104 S CB -0.274 63.154 63.200 0.379 0.000 0.877 104 S HN 1.614 nan 8.310 nan 0.000 0.493 105 G N 4.321 112.910 108.800 -0.353 0.000 2.278 105 G HA2 -0.169 3.621 3.960 -0.283 0.000 0.210 105 G HA3 -0.169 3.621 3.960 -0.283 0.000 0.210 105 G C 0.074 174.831 174.900 -0.239 0.000 1.000 105 G CA -0.136 44.569 45.100 -0.659 0.000 0.635 105 G HN 0.703 nan 8.290 nan 0.000 0.495 106 I N 2.301 122.809 120.570 -0.104 0.000 2.315 106 I HA 0.581 4.581 4.170 -0.283 0.000 0.291 106 I C 1.073 177.155 176.117 -0.057 0.000 1.006 106 I CA -0.086 61.203 61.300 -0.018 0.000 1.265 106 I CB 1.401 39.431 38.000 0.050 0.000 1.387 106 I HN 0.218 nan 8.210 nan 0.000 0.475 107 G N 6.013 114.771 108.800 -0.070 0.000 2.887 107 G HA2 0.446 4.236 3.960 -0.283 0.000 0.277 107 G HA3 0.446 4.236 3.960 -0.283 0.000 0.277 107 G C -2.291 172.559 174.900 -0.084 0.000 1.346 107 G CA -1.074 43.974 45.100 -0.086 0.000 1.058 107 G HN 0.302 nan 8.290 nan 0.000 0.535 108 P HA -0.120 nan 4.420 nan 0.000 0.215 108 P C 2.229 179.468 177.300 -0.101 0.000 1.157 108 P CA 1.955 64.993 63.100 -0.103 0.000 0.868 108 P CB 0.206 31.829 31.700 -0.127 0.000 0.788 109 S N -0.828 114.805 115.700 -0.111 0.000 2.343 109 S HA -0.172 4.128 4.470 -0.283 0.000 0.219 109 S C 2.031 176.528 174.600 -0.171 0.000 1.033 109 S CA 1.551 59.676 58.200 -0.124 0.000 1.014 109 S CB -1.183 61.946 63.200 -0.117 0.000 0.915 109 S HN 0.067 nan 8.310 nan 0.000 0.435 110 A N 1.273 123.973 122.820 -0.200 0.000 1.972 110 A HA 0.183 4.333 4.320 -0.283 0.000 0.219 110 A C 2.406 179.796 177.584 -0.324 0.000 1.169 110 A CA 1.899 53.717 52.037 -0.366 0.000 0.635 110 A CB -1.279 17.556 19.000 -0.275 0.000 0.810 110 A HN 0.751 nan 8.150 nan 0.000 0.446 111 A N -0.156 122.619 122.820 -0.076 0.000 1.858 111 A HA -0.173 3.977 4.320 -0.283 0.000 0.216 111 A C 2.255 179.853 177.584 0.024 0.000 1.190 111 A CA 1.734 53.807 52.037 0.060 0.000 0.617 111 A CB -0.527 18.486 19.000 0.023 0.000 0.827 111 A HN 0.538 nan 8.150 nan 0.000 0.443 112 R N -0.231 120.242 120.500 -0.044 0.000 2.120 112 R HA -0.151 4.019 4.340 -0.283 0.000 0.234 112 R C 2.190 178.455 176.300 -0.059 0.000 1.123 112 R CA 1.839 57.916 56.100 -0.039 0.000 0.975 112 R CB -0.208 30.056 30.300 -0.059 0.000 0.866 112 R HN 0.578 nan 8.270 nan 0.000 0.446 113 K N -0.354 119.955 120.400 -0.151 0.000 1.984 113 K HA -0.129 4.021 4.320 -0.283 0.000 0.209 113 K C 1.789 178.320 176.600 -0.115 0.000 1.046 113 K CA 1.629 57.798 56.287 -0.197 0.000 0.934 113 K CB -0.192 32.090 32.500 -0.364 0.000 0.717 113 K HN 0.025 nan 8.250 nan 0.000 0.438 114 F N 1.058 120.991 119.950 -0.027 0.000 2.091 114 F HA -0.239 4.117 4.527 -0.284 0.000 0.299 114 F C 2.303 178.095 175.800 -0.014 0.000 1.103 114 F CA 0.994 58.980 58.000 -0.023 0.000 1.228 114 F CB -1.016 37.965 39.000 -0.031 0.000 0.984 114 F HN -0.130 nan 8.300 nan 0.000 0.477 115 V N 0.008 120.031 119.914 0.182 0.000 2.392 115 V HA -0.281 3.669 4.120 -0.283 0.000 0.249 115 V C 1.650 177.785 176.094 0.067 0.000 1.059 115 V CA 2.037 64.400 62.300 0.105 0.000 1.051 115 V CB -0.619 31.251 31.823 0.077 0.000 0.658 115 V HN 0.232 nan 8.190 nan 0.000 0.455 116 D N -0.045 120.382 120.400 0.046 0.000 2.392 116 D HA -0.071 4.399 4.640 -0.283 0.000 0.228 116 D C 1.450 177.770 176.300 0.034 0.000 1.003 116 D CA 0.688 54.703 54.000 0.024 0.000 0.917 116 D CB -0.036 40.763 40.800 -0.002 0.000 0.890 116 D HN 0.607 nan 8.370 nan 0.000 0.532 117 E N -1.168 119.069 120.200 0.062 0.000 2.734 117 E HA 0.293 4.473 4.350 -0.283 0.000 0.211 117 E C 1.078 177.712 176.600 0.058 0.000 0.991 117 E CA -0.079 56.359 56.400 0.063 0.000 1.065 117 E CB 0.990 30.748 29.700 0.097 0.000 1.047 117 E HN 0.099 nan 8.360 nan 0.000 0.470 118 G N 1.810 110.640 108.800 0.051 0.000 2.196 118 G HA2 -0.320 3.470 3.960 -0.283 0.000 0.268 118 G HA3 -0.320 3.470 3.960 -0.283 0.000 0.268 118 G C 0.386 175.307 174.900 0.035 0.000 0.975 118 G CA 0.219 45.341 45.100 0.037 0.000 0.648 118 G HN 0.354 nan 8.290 nan 0.000 0.538 119 I N 1.113 121.715 120.570 0.054 0.000 2.260 119 I HA 0.259 4.259 4.170 -0.283 0.000 0.297 119 I C 1.262 177.402 176.117 0.038 0.000 1.143 119 I CA 0.515 61.827 61.300 0.020 0.000 1.271 119 I CB 0.410 38.412 38.000 0.003 0.000 1.461 119 I HN 0.370 nan 8.210 nan 0.000 0.530 120 K N 2.709 123.127 120.400 0.029 0.000 2.520 120 K HA 0.222 4.372 4.320 -0.283 0.000 0.206 120 K C 0.169 176.820 176.600 0.085 0.000 1.122 120 K CA -0.293 56.034 56.287 0.066 0.000 1.045 120 K CB 0.611 33.148 32.500 0.062 0.000 0.932 120 K HN 0.502 nan 8.250 nan 0.000 0.571 121 T N -2.453 112.124 114.554 0.039 0.000 2.907 121 T HA 0.298 4.478 4.350 -0.283 0.000 0.290 121 T C 0.732 175.467 174.700 0.058 0.000 1.066 121 T CA -0.966 61.152 62.100 0.029 0.000 1.012 121 T CB 1.593 70.428 68.868 -0.055 0.000 1.184 121 T HN -0.006 nan 8.240 nan 0.000 0.522 122 L N 0.648 121.917 121.223 0.076 0.000 2.042 122 L HA 0.058 4.228 4.340 -0.283 0.000 0.210 122 L C 2.604 179.435 176.870 -0.064 0.000 1.076 122 L CA 2.099 56.942 54.840 0.006 0.000 0.749 122 L CB -0.833 41.217 42.059 -0.015 0.000 0.893 122 L HN 0.965 nan 8.230 nan 0.000 0.432 123 E N -0.974 119.193 120.200 -0.054 0.000 2.106 123 E HA -0.218 3.962 4.350 -0.283 0.000 0.192 123 E C 1.661 178.221 176.600 -0.067 0.000 0.984 123 E CA 1.223 57.589 56.400 -0.057 0.000 0.806 123 E CB 0.022 29.694 29.700 -0.047 0.000 0.750 123 E HN 0.552 nan 8.360 nan 0.000 0.458 124 D N 0.320 120.680 120.400 -0.066 0.000 2.178 124 D HA -0.145 4.325 4.640 -0.283 0.000 0.201 124 D C 2.027 178.253 176.300 -0.122 0.000 0.980 124 D CA 0.709 54.664 54.000 -0.075 0.000 0.842 124 D CB -0.013 40.751 40.800 -0.059 0.000 0.948 124 D HN 0.287 nan 8.370 nan 0.000 0.472 125 L N 0.387 121.513 121.223 -0.161 0.000 2.056 125 L HA -0.096 4.074 4.340 -0.283 0.000 0.207 125 L C 2.651 179.414 176.870 -0.178 0.000 1.078 125 L CA 0.931 55.629 54.840 -0.237 0.000 0.749 125 L CB -0.173 41.720 42.059 -0.277 0.000 0.901 125 L HN -0.091 nan 8.230 nan 0.000 0.433 126 R N 0.738 121.158 120.500 -0.133 0.000 2.073 126 R HA -0.183 3.987 4.340 -0.283 0.000 0.234 126 R C 2.263 178.512 176.300 -0.086 0.000 1.134 126 R CA 1.769 57.806 56.100 -0.106 0.000 0.952 126 R CB -0.289 29.960 30.300 -0.085 0.000 0.850 126 R HN 0.438 nan 8.270 nan 0.000 0.433 127 K N -0.259 120.096 120.400 -0.076 0.000 2.365 127 K HA -0.014 4.136 4.320 -0.283 0.000 0.199 127 K C 0.734 177.300 176.600 -0.058 0.000 1.045 127 K CA 1.099 57.352 56.287 -0.057 0.000 0.962 127 K CB 0.136 32.608 32.500 -0.046 0.000 0.759 127 K HN 0.066 nan 8.250 nan 0.000 0.469 128 N N 1.636 120.288 118.700 -0.081 0.000 2.328 128 N HA -0.003 4.567 4.740 -0.283 0.000 0.247 128 N C 0.367 175.823 175.510 -0.090 0.000 1.165 128 N CA 0.073 53.077 53.050 -0.077 0.000 0.873 128 N CB 0.884 39.315 38.487 -0.093 0.000 1.125 128 N HN 0.397 nan 8.380 nan 0.000 0.513 129 E N 1.461 121.609 120.200 -0.086 0.000 2.267 129 E HA -0.191 3.989 4.350 -0.283 0.000 0.197 129 E C 0.994 177.571 176.600 -0.038 0.000 0.998 129 E CA 1.174 57.526 56.400 -0.080 0.000 0.830 129 E CB 0.237 29.892 29.700 -0.074 0.000 0.751 129 E HN 0.349 nan 8.360 nan 0.000 0.491 130 D N 0.465 120.852 120.400 -0.022 0.000 2.309 130 D HA -0.193 4.277 4.640 -0.283 0.000 0.212 130 D C 0.952 177.266 176.300 0.025 0.000 0.968 130 D CA 0.849 54.851 54.000 0.003 0.000 0.882 130 D CB -0.158 40.643 40.800 0.003 0.000 0.918 130 D HN 0.182 nan 8.370 nan 0.000 0.503 131 K N -0.010 120.408 120.400 0.030 0.000 2.446 131 K HA 0.276 4.426 4.320 -0.283 0.000 0.203 131 K C 0.214 176.902 176.600 0.148 0.000 1.027 131 K CA -0.153 56.190 56.287 0.094 0.000 1.166 131 K CB 0.725 33.307 32.500 0.137 0.000 0.869 131 K HN 0.164 nan 8.250 nan 0.000 0.504 132 L N 1.792 123.063 121.223 0.080 0.000 2.331 132 L HA 0.250 4.420 4.340 -0.283 0.000 0.275 132 L C 0.136 177.065 176.870 0.097 0.000 1.022 132 L CA -1.211 53.690 54.840 0.102 0.000 0.812 132 L CB 1.217 43.283 42.059 0.011 0.000 1.257 132 L HN 0.148 nan 8.230 nan 0.000 0.435 133 N N -1.136 117.633 118.700 0.114 0.000 2.379 133 N HA -0.007 4.563 4.740 -0.283 0.000 0.260 133 N C 0.769 176.364 175.510 0.141 0.000 1.254 133 N CA -0.275 52.847 53.050 0.120 0.000 0.958 133 N CB 0.250 38.805 38.487 0.114 0.000 1.208 133 N HN 0.558 nan 8.380 nan 0.000 0.532 134 H N -1.282 117.836 119.070 0.080 0.000 2.319 134 H HA -0.211 4.175 4.556 -0.283 0.000 0.297 134 H C 1.843 177.243 175.328 0.120 0.000 1.097 134 H CA 2.491 58.585 56.048 0.076 0.000 1.285 134 H CB -0.474 29.323 29.762 0.058 0.000 1.368 134 H HN 0.817 nan 8.280 nan 0.000 0.495 135 H N -0.294 118.761 119.070 -0.025 0.000 2.267 135 H HA -0.152 4.234 4.556 -0.284 0.000 0.297 135 H C 2.257 177.553 175.328 -0.053 0.000 1.080 135 H CA 1.739 57.756 56.048 -0.052 0.000 1.278 135 H CB 0.135 29.911 29.762 0.023 0.000 1.365 135 H HN 0.511 nan 8.280 nan 0.000 0.489 136 Q N -0.055 119.844 119.800 0.164 0.000 2.234 136 Q HA -0.194 3.976 4.340 -0.283 0.000 0.206 136 Q C 2.436 178.441 176.000 0.008 0.000 0.980 136 Q CA 1.269 57.114 55.803 0.070 0.000 0.869 136 Q CB -0.065 28.706 28.738 0.055 0.000 0.912 136 Q HN 0.433 nan 8.270 nan 0.000 0.436 137 R N 0.505 120.985 120.500 -0.033 0.000 2.066 137 R HA -0.124 4.046 4.340 -0.283 0.000 0.232 137 R C 2.039 178.252 176.300 -0.146 0.000 1.131 137 R CA 1.171 57.212 56.100 -0.099 0.000 0.955 137 R CB 0.037 30.275 30.300 -0.103 0.000 0.851 137 R HN 0.174 nan 8.270 nan 0.000 0.432 138 I N 0.351 120.822 120.570 -0.166 0.000 2.315 138 I HA -0.094 3.906 4.170 -0.283 0.000 0.248 138 I C 2.411 178.527 176.117 -0.001 0.000 1.117 138 I CA 1.484 62.713 61.300 -0.120 0.000 1.404 138 I CB -1.745 36.224 38.000 -0.052 0.000 1.071 138 I HN 0.381 nan 8.210 nan 0.000 0.419 139 G N 1.545 110.420 108.800 0.125 0.000 2.446 139 G HA2 -0.277 3.513 3.960 -0.283 0.000 0.217 139 G HA3 -0.277 3.513 3.960 -0.283 0.000 0.217 139 G C 1.756 176.690 174.900 0.056 0.000 1.168 139 G CA 0.954 46.181 45.100 0.213 0.000 0.771 139 G HN 0.346 nan 8.290 nan 0.000 0.551 140 L N 0.921 122.126 121.223 -0.030 0.000 2.017 140 L HA 0.040 4.210 4.340 -0.283 0.000 0.208 140 L C 2.663 179.455 176.870 -0.131 0.000 1.073 140 L CA 2.735 57.526 54.840 -0.081 0.000 0.745 140 L CB -0.731 41.243 42.059 -0.142 0.000 0.894 140 L HN 0.285 nan 8.230 nan 0.000 0.432 141 K N -1.233 119.008 120.400 -0.264 0.000 2.059 141 K HA -0.258 3.892 4.320 -0.283 0.000 0.212 141 K C 1.015 177.265 176.600 -0.582 0.000 1.050 141 K CA 2.225 58.225 56.287 -0.478 0.000 0.927 141 K CB -0.325 31.743 32.500 -0.719 0.000 0.714 141 K HN 0.456 nan 8.250 nan 0.000 0.447 142 Y N -0.279 119.771 120.300 -0.417 0.000 2.683 142 Y HA 0.105 4.486 4.550 -0.283 0.000 0.297 142 Y C 0.984 176.480 175.900 -0.673 0.000 1.147 142 Y CA -0.875 56.800 58.100 -0.709 0.000 1.274 142 Y CB -0.361 37.284 38.460 -1.358 0.000 1.143 142 Y HN 0.098 nan 8.280 nan 0.000 0.527 143 F N 0.864 120.642 119.950 -0.288 0.000 2.087 143 F HA -0.204 4.153 4.527 -0.283 0.000 0.299 143 F C 2.109 177.889 175.800 -0.033 0.000 1.100 143 F CA 2.022 59.947 58.000 -0.125 0.000 1.226 143 F CB -0.603 38.356 39.000 -0.070 0.000 0.983 143 F HN 0.152 nan 8.300 nan 0.000 0.479 144 G N -0.118 108.541 108.800 -0.234 0.000 2.484 144 G HA2 -0.284 3.506 3.960 -0.283 0.000 0.215 144 G HA3 -0.284 3.506 3.960 -0.283 0.000 0.215 144 G C 1.390 176.178 174.900 -0.187 0.000 1.219 144 G CA 0.983 45.924 45.100 -0.265 0.000 0.791 144 G HN 0.356 nan 8.290 nan 0.000 0.550 145 D N 0.619 120.976 120.400 -0.072 0.000 2.133 145 D HA -0.120 4.350 4.640 -0.283 0.000 0.192 145 D C 2.164 178.564 176.300 0.168 0.000 1.001 145 D CA 0.739 54.766 54.000 0.046 0.000 0.844 145 D CB -0.438 40.421 40.800 0.098 0.000 0.944 145 D HN 0.235 nan 8.370 nan 0.000 0.447 146 F N 1.219 121.140 119.950 -0.048 0.000 2.408 146 F HA -0.052 4.306 4.527 -0.281 0.000 0.300 146 F C 2.204 177.945 175.800 -0.099 0.000 1.090 146 F CA 0.467 58.434 58.000 -0.056 0.000 1.427 146 F CB -0.495 38.498 39.000 -0.012 0.000 1.070 146 F HN 0.040 nan 8.300 nan 0.000 0.549 147 E N 0.210 120.410 120.200 -0.000 0.000 2.385 147 E HA -0.024 4.156 4.350 -0.283 0.000 0.194 147 E C 0.648 177.239 176.600 -0.015 0.000 1.013 147 E CA 0.164 56.525 56.400 -0.065 0.000 0.866 147 E CB 0.208 29.774 29.700 -0.223 0.000 0.832 147 E HN 0.351 nan 8.360 nan 0.000 0.500 148 K N 1.312 121.718 120.400 0.011 0.000 2.202 148 K HA 0.194 4.344 4.320 -0.283 0.000 0.264 148 K C 0.522 177.140 176.600 0.031 0.000 1.010 148 K CA -0.367 55.934 56.287 0.024 0.000 0.940 148 K CB 0.940 33.464 32.500 0.039 0.000 0.983 148 K HN -0.204 nan 8.250 nan 0.000 0.475 149 R N 1.366 121.883 120.500 0.028 0.000 2.549 149 R HA 0.407 4.577 4.340 -0.283 0.000 0.267 149 R C 0.114 176.433 176.300 0.032 0.000 1.045 149 R CA -0.576 55.538 56.100 0.025 0.000 1.115 149 R CB 0.509 30.823 30.300 0.023 0.000 1.121 149 R HN 0.542 nan 8.270 nan 0.000 0.543 150 I N 3.204 123.790 120.570 0.027 0.000 2.355 150 I HA 0.255 4.255 4.170 -0.283 0.000 0.288 150 I C -2.121 174.023 176.117 0.045 0.000 0.999 150 I CA -2.349 58.970 61.300 0.031 0.000 1.163 150 I CB 1.807 39.813 38.000 0.009 0.000 1.316 150 I HN 0.114 nan 8.210 nan 0.000 0.454 151 P HA 0.102 nan 4.420 nan 0.000 0.268 151 P C 0.583 177.928 177.300 0.075 0.000 1.205 151 P CA -0.300 62.834 63.100 0.057 0.000 0.771 151 P CB 0.694 32.432 31.700 0.062 0.000 0.858 152 R N 2.822 123.374 120.500 0.087 0.000 2.139 152 R HA -0.249 3.921 4.340 -0.283 0.000 0.243 152 R C 1.824 178.212 176.300 0.147 0.000 1.145 152 R CA 1.839 58.029 56.100 0.149 0.000 0.976 152 R CB -0.167 30.180 30.300 0.079 0.000 0.866 152 R HN 0.558 nan 8.270 nan 0.000 0.449 153 E N 0.289 120.540 120.200 0.086 0.000 2.077 153 E HA -0.220 3.960 4.350 -0.283 0.000 0.193 153 E C 1.549 178.172 176.600 0.038 0.000 0.989 153 E CA 1.548 57.987 56.400 0.066 0.000 0.800 153 E CB 0.098 29.832 29.700 0.056 0.000 0.746 153 E HN 0.455 nan 8.360 nan 0.000 0.452 154 E N -0.395 119.816 120.200 0.019 0.000 2.072 154 E HA -0.158 4.022 4.350 -0.283 0.000 0.190 154 E C 2.132 178.689 176.600 -0.071 0.000 0.982 154 E CA 0.874 57.236 56.400 -0.063 0.000 0.803 154 E CB 0.007 29.658 29.700 -0.082 0.000 0.755 154 E HN 0.306 nan 8.360 nan 0.000 0.453 155 M N 0.395 119.984 119.600 -0.018 0.000 2.106 155 M HA -0.187 4.123 4.480 -0.283 0.000 0.259 155 M C 2.318 178.508 176.300 -0.184 0.000 1.068 155 M CA 1.431 56.671 55.300 -0.099 0.000 1.100 155 M CB -0.817 31.826 32.600 0.072 0.000 1.351 155 M HN 0.190 nan 8.290 nan 0.000 0.404 156 L N -0.690 120.537 121.223 0.006 0.000 2.083 156 L HA -0.241 3.929 4.340 -0.283 0.000 0.209 156 L C 2.581 179.410 176.870 -0.069 0.000 1.083 156 L CA 1.180 56.031 54.840 0.018 0.000 0.752 156 L CB -0.571 41.554 42.059 0.109 0.000 0.899 156 L HN 0.402 nan 8.230 nan 0.000 0.433 157 Q N -0.586 119.165 119.800 -0.081 0.000 2.079 157 Q HA -0.187 3.983 4.340 -0.283 0.000 0.200 157 Q C 2.332 178.232 176.000 -0.167 0.000 0.974 157 Q CA 1.519 57.255 55.803 -0.111 0.000 0.840 157 Q CB -0.088 28.574 28.738 -0.126 0.000 0.898 157 Q HN 0.518 nan 8.270 nan 0.000 0.430 158 M N 0.097 119.596 119.600 -0.168 0.000 2.117 158 M HA -0.227 4.084 4.480 -0.283 0.000 0.262 158 M C 2.307 178.435 176.300 -0.286 0.000 1.065 158 M CA 1.468 56.656 55.300 -0.186 0.000 1.114 158 M CB -0.290 32.297 32.600 -0.021 0.000 1.361 158 M HN 0.201 nan 8.290 nan 0.000 0.408 159 Q N 0.807 120.444 119.800 -0.273 0.000 2.045 159 Q HA -0.254 3.916 4.340 -0.283 0.000 0.206 159 Q C 1.661 177.536 176.000 -0.208 0.000 0.991 159 Q CA 1.886 57.530 55.803 -0.264 0.000 0.851 159 Q CB -0.095 28.475 28.738 -0.281 0.000 0.911 159 Q HN 0.453 nan 8.270 nan 0.000 0.418 160 D N 0.096 120.391 120.400 -0.175 0.000 2.103 160 D HA -0.194 4.276 4.640 -0.283 0.000 0.190 160 D C 2.004 178.183 176.300 -0.201 0.000 0.997 160 D CA 1.622 55.534 54.000 -0.147 0.000 0.833 160 D CB -0.233 40.500 40.800 -0.112 0.000 0.961 160 D HN 0.345 nan 8.370 nan 0.000 0.447 161 I N 0.623 121.015 120.570 -0.296 0.000 2.118 161 I HA -0.287 3.713 4.170 -0.283 0.000 0.241 161 I C 2.600 178.468 176.117 -0.414 0.000 1.070 161 I CA 0.787 61.848 61.300 -0.398 0.000 1.327 161 I CB -0.379 37.219 38.000 -0.670 0.000 1.034 161 I HN -0.087 nan 8.210 nan 0.000 0.405 162 V N 0.663 120.292 119.914 -0.475 0.000 2.233 162 V HA -0.301 3.649 4.120 -0.283 0.000 0.247 162 V C 2.422 178.396 176.094 -0.201 0.000 1.050 162 V CA 1.830 63.929 62.300 -0.334 0.000 1.010 162 V CB -0.648 31.025 31.823 -0.250 0.000 0.637 162 V HN 0.274 nan 8.190 nan 0.000 0.444 163 L N 0.541 121.671 121.223 -0.155 0.000 2.043 163 L HA -0.195 3.975 4.340 -0.283 0.000 0.212 163 L C 2.277 179.100 176.870 -0.078 0.000 1.075 163 L CA 1.899 56.685 54.840 -0.090 0.000 0.752 163 L CB -1.142 40.880 42.059 -0.062 0.000 0.891 163 L HN 0.376 nan 8.230 nan 0.000 0.432 164 N N -0.795 117.845 118.700 -0.100 0.000 2.171 164 N HA -0.141 4.429 4.740 -0.283 0.000 0.184 164 N C 1.708 177.172 175.510 -0.077 0.000 1.021 164 N CA 0.952 53.956 53.050 -0.077 0.000 0.854 164 N CB 0.026 38.463 38.487 -0.084 0.000 0.994 164 N HN 0.378 nan 8.380 nan 0.000 0.426 165 E N 0.833 120.962 120.200 -0.117 0.000 2.106 165 E HA -0.049 4.131 4.350 -0.283 0.000 0.192 165 E C 2.198 178.741 176.600 -0.096 0.000 0.984 165 E CA 0.356 56.691 56.400 -0.109 0.000 0.806 165 E CB -0.293 29.318 29.700 -0.149 0.000 0.750 165 E HN 0.107 nan 8.360 nan 0.000 0.458 166 V N 1.724 121.568 119.914 -0.117 0.000 2.307 166 V HA -0.238 3.712 4.120 -0.283 0.000 0.245 166 V C 2.555 178.658 176.094 0.016 0.000 1.045 166 V CA 1.821 64.039 62.300 -0.137 0.000 1.024 166 V CB -0.424 31.294 31.823 -0.175 0.000 0.651 166 V HN 0.229 nan 8.190 nan 0.000 0.449 167 K N 0.290 120.706 120.400 0.026 0.000 2.113 167 K HA -0.252 3.898 4.320 -0.283 0.000 0.208 167 K C 2.119 178.760 176.600 0.068 0.000 1.047 167 K CA 1.726 58.053 56.287 0.067 0.000 0.928 167 K CB -0.108 32.408 32.500 0.026 0.000 0.716 167 K HN 0.439 nan 8.250 nan 0.000 0.446 168 K N -0.046 120.373 120.400 0.030 0.000 2.211 168 K HA -0.056 4.094 4.320 -0.283 0.000 0.203 168 K C 1.870 178.500 176.600 0.049 0.000 1.050 168 K CA 0.981 57.283 56.287 0.026 0.000 0.945 168 K CB 0.198 32.696 32.500 -0.004 0.000 0.732 168 K HN -0.005 nan 8.250 nan 0.000 0.451 169 V N 0.674 120.635 119.914 0.079 0.000 2.488 169 V HA -0.080 3.870 4.120 -0.283 0.000 0.246 169 V C 0.458 176.668 176.094 0.193 0.000 1.046 169 V CA 0.995 63.369 62.300 0.124 0.000 1.053 169 V CB -0.145 31.757 31.823 0.132 0.000 0.679 169 V HN 0.337 nan 8.190 nan 0.000 0.458 170 D N -1.467 119.093 120.400 0.267 0.000 2.521 170 D HA 0.048 4.518 4.640 -0.283 0.000 0.195 170 D C 0.819 177.231 176.300 0.186 0.000 1.286 170 D CA 0.621 54.730 54.000 0.182 0.000 0.854 170 D CB 1.670 42.494 40.800 0.041 0.000 1.723 170 D HN 0.124 nan 8.370 nan 0.000 0.550 171 S N 2.366 118.121 115.700 0.091 0.000 2.493 171 S HA -0.146 4.154 4.470 -0.283 0.000 0.243 171 S C 1.004 175.628 174.600 0.040 0.000 0.991 171 S CA 0.950 59.189 58.200 0.064 0.000 0.957 171 S CB -0.051 63.166 63.200 0.027 0.000 0.756 171 S HN 0.557 nan 8.310 nan 0.000 0.521 172 E N -0.492 119.705 120.200 -0.006 0.000 2.479 172 E HA 0.139 4.319 4.350 -0.283 0.000 0.193 172 E C -0.662 175.900 176.600 -0.063 0.000 1.049 172 E CA -0.249 56.081 56.400 -0.117 0.000 0.870 172 E CB 0.077 29.591 29.700 -0.309 0.000 0.944 172 E HN 0.582 nan 8.360 nan 0.000 0.492 173 Y N 0.719 121.081 120.300 0.103 0.000 2.397 173 Y HA 0.173 4.553 4.550 -0.284 0.000 0.335 173 Y C 0.472 176.404 175.900 0.054 0.000 1.213 173 Y CA 0.088 58.274 58.100 0.144 0.000 1.391 173 Y CB 0.534 39.079 38.460 0.142 0.000 1.293 173 Y HN -0.123 nan 8.280 nan 0.000 0.557 174 I N 2.851 123.573 120.570 0.254 0.000 2.447 174 I HA 0.519 4.519 4.170 -0.283 0.000 0.287 174 I C -0.759 175.442 176.117 0.140 0.000 1.023 174 I CA -0.878 60.498 61.300 0.126 0.000 1.083 174 I CB 1.541 39.560 38.000 0.032 0.000 1.245 174 I HN 0.610 nan 8.210 nan 0.000 0.434 175 A N 4.337 127.216 122.820 0.099 0.000 2.287 175 A HA 0.787 4.938 4.320 -0.283 0.000 0.317 175 A C -0.380 177.267 177.584 0.104 0.000 1.220 175 A CA -0.412 51.679 52.037 0.090 0.000 0.835 175 A CB 0.834 19.847 19.000 0.021 0.000 1.180 175 A HN 0.608 nan 8.150 nan 0.000 0.500 176 T N 2.343 116.994 114.554 0.162 0.000 2.786 176 T HA 0.420 4.600 4.350 -0.283 0.000 0.283 176 T C -0.205 174.587 174.700 0.153 0.000 0.992 176 T CA -0.338 61.872 62.100 0.183 0.000 0.954 176 T CB 1.171 70.216 68.868 0.295 0.000 0.934 176 T HN 0.400 nan 8.240 nan 0.000 0.440 177 V N 3.719 123.692 119.914 0.097 0.000 2.427 177 V HA 0.176 4.126 4.120 -0.283 0.000 0.268 177 V C 0.624 176.796 176.094 0.129 0.000 1.046 177 V CA -0.270 62.046 62.300 0.027 0.000 0.970 177 V CB -0.243 31.468 31.823 -0.186 0.000 1.001 177 V HN 1.083 nan 8.190 nan 0.000 0.476 178 C N 3.266 122.582 119.300 0.026 0.000 2.769 178 C HA 0.903 5.193 4.460 -0.283 0.000 0.086 178 C C 1.522 176.465 174.990 -0.078 0.000 2.496 178 C CA 0.412 59.430 59.018 -0.000 0.000 1.923 178 C CB -0.126 27.606 27.740 -0.014 0.000 2.940 178 C HN 1.225 nan 8.230 nan 0.000 0.347 179 G N 0.925 109.587 108.800 -0.230 0.000 2.633 179 G HA2 -0.287 3.503 3.960 -0.283 0.000 0.263 179 G HA3 -0.287 3.503 3.960 -0.283 0.000 0.263 179 G C 0.965 175.819 174.900 -0.077 0.000 1.310 179 G CA 1.067 46.045 45.100 -0.203 0.000 0.914 179 G HN 1.585 nan 8.290 nan 0.000 0.569 180 S N -1.088 114.578 115.700 -0.056 0.000 2.419 180 S HA -0.111 4.189 4.470 -0.283 0.000 0.235 180 S C 2.100 176.690 174.600 -0.016 0.000 1.019 180 S CA 2.152 60.329 58.200 -0.039 0.000 0.982 180 S CB -0.309 62.874 63.200 -0.028 0.000 0.789 180 S HN 1.303 nan 8.310 nan 0.000 0.490 181 F N 2.802 122.698 119.950 -0.090 0.000 2.095 181 F HA -0.007 4.351 4.527 -0.281 0.000 0.298 181 F C 2.685 178.452 175.800 -0.056 0.000 1.104 181 F CA 1.801 59.761 58.000 -0.067 0.000 1.232 181 F CB -0.392 38.569 39.000 -0.066 0.000 0.987 181 F HN 0.145 nan 8.300 nan 0.000 0.475 182 R N 0.291 120.819 120.500 0.047 0.000 2.189 182 R HA -0.052 4.118 4.340 -0.283 0.000 0.223 182 R C 1.994 178.226 176.300 -0.113 0.000 1.092 182 R CA 0.936 57.025 56.100 -0.019 0.000 0.989 182 R CB -0.163 30.176 30.300 0.065 0.000 0.876 182 R HN 0.243 nan 8.270 nan 0.000 0.457 183 R N -0.696 119.730 120.500 -0.123 0.000 2.323 183 R HA 0.062 4.232 4.340 -0.283 0.000 0.198 183 R C 0.762 176.964 176.300 -0.164 0.000 0.988 183 R CA 0.658 56.675 56.100 -0.139 0.000 1.041 183 R CB 0.391 30.616 30.300 -0.125 0.000 0.926 183 R HN 0.490 nan 8.270 nan 0.000 0.476 184 G N 0.595 109.257 108.800 -0.231 0.000 2.159 184 G HA2 -0.328 3.462 3.960 -0.283 0.000 0.256 184 G HA3 -0.328 3.462 3.960 -0.283 0.000 0.256 184 G C 0.307 175.084 174.900 -0.204 0.000 0.977 184 G CA 0.070 45.022 45.100 -0.247 0.000 0.652 184 G HN 0.531 nan 8.290 nan 0.000 0.531 185 A N -0.018 122.700 122.820 -0.171 0.000 2.531 185 A HA 0.508 4.658 4.320 -0.283 0.000 0.236 185 A C 1.366 178.898 177.584 -0.088 0.000 1.062 185 A CA 0.969 52.945 52.037 -0.102 0.000 0.760 185 A CB 0.315 19.280 19.000 -0.059 0.000 0.995 185 A HN 0.284 nan 8.150 nan 0.000 0.501 186 E N 0.175 120.344 120.200 -0.051 0.000 2.358 186 E HA -0.006 4.174 4.350 -0.283 0.000 0.195 186 E C 0.406 177.009 176.600 0.005 0.000 1.010 186 E CA 1.199 57.582 56.400 -0.027 0.000 0.856 186 E CB -0.056 29.631 29.700 -0.021 0.000 0.795 186 E HN 0.774 nan 8.360 nan 0.000 0.504 187 S N -1.391 114.315 115.700 0.011 0.000 2.547 187 S HA 0.605 4.906 4.470 -0.283 0.000 0.270 187 S C -0.555 174.064 174.600 0.033 0.000 1.150 187 S CA -0.865 57.354 58.200 0.032 0.000 0.850 187 S CB 2.318 65.532 63.200 0.023 0.000 1.118 187 S HN -0.136 nan 8.310 nan 0.000 0.461 188 S N 0.210 115.935 115.700 0.043 0.000 2.570 188 S HA 0.706 5.006 4.470 -0.283 0.000 0.286 188 S C 1.159 175.760 174.600 0.002 0.000 1.099 188 S CA -0.422 57.795 58.200 0.028 0.000 0.913 188 S CB 1.588 64.824 63.200 0.060 0.000 1.085 188 S HN 1.118 nan 8.310 nan 0.000 0.480 189 G N 0.897 109.687 108.800 -0.016 0.000 2.421 189 G HA2 0.110 3.900 3.960 -0.283 0.000 0.217 189 G HA3 0.110 3.900 3.960 -0.283 0.000 0.217 189 G C 0.163 175.025 174.900 -0.062 0.000 1.143 189 G CA 1.016 46.098 45.100 -0.030 0.000 0.784 189 G HN 0.793 nan 8.290 nan 0.000 0.541 190 D N -2.213 118.142 120.400 -0.074 0.000 2.970 190 D HA 0.285 4.755 4.640 -0.283 0.000 0.344 190 D C -0.795 175.444 176.300 -0.102 0.000 1.365 190 D CA -0.885 53.050 54.000 -0.109 0.000 0.910 190 D CB 0.519 41.227 40.800 -0.153 0.000 1.445 190 D HN 0.017 nan 8.370 nan 0.000 0.532 191 M N 0.573 120.102 119.600 -0.117 0.000 2.181 191 M HA 0.399 4.709 4.480 -0.283 0.000 0.323 191 M C -1.857 174.360 176.300 -0.139 0.000 1.004 191 M CA -0.425 54.800 55.300 -0.125 0.000 0.941 191 M CB 1.382 33.926 32.600 -0.094 0.000 1.579 191 M HN 0.181 nan 8.290 nan 0.000 0.427 192 D N 4.943 125.211 120.400 -0.221 0.000 2.344 192 D HA 0.438 4.908 4.640 -0.283 0.000 0.239 192 D C -1.081 175.099 176.300 -0.200 0.000 1.064 192 D CA -0.179 53.597 54.000 -0.373 0.000 0.829 192 D CB 2.433 42.701 40.800 -0.887 0.000 1.129 192 D HN 0.375 nan 8.370 nan 0.000 0.506 193 V N 3.182 123.150 119.914 0.089 0.000 2.444 193 V HA 0.301 4.251 4.120 -0.283 0.000 0.294 193 V C 0.187 176.549 176.094 0.446 0.000 1.022 193 V CA -0.855 61.572 62.300 0.211 0.000 0.850 193 V CB 2.153 34.055 31.823 0.130 0.000 0.992 193 V HN 0.404 nan 8.190 nan 0.000 0.426 194 L N 5.308 126.779 121.223 0.414 0.000 2.312 194 L HA 0.663 4.833 4.340 -0.283 0.000 0.281 194 L C -0.997 176.022 176.870 0.247 0.000 1.070 194 L CA -0.527 54.525 54.840 0.354 0.000 0.805 194 L CB 1.468 43.734 42.059 0.346 0.000 1.174 194 L HN 0.595 nan 8.230 nan 0.000 0.434 195 L N 4.232 125.584 121.223 0.214 0.000 2.386 195 L HA 0.667 4.837 4.340 -0.283 0.000 0.271 195 L C -0.419 176.614 176.870 0.273 0.000 0.993 195 L CA 0.094 55.061 54.840 0.212 0.000 0.819 195 L CB 2.244 44.392 42.059 0.148 0.000 1.294 195 L HN 0.751 nan 8.230 nan 0.000 0.414 196 T N 0.204 114.938 114.554 0.300 0.000 2.896 196 T HA 0.612 4.792 4.350 -0.283 0.000 0.297 196 T C -1.151 173.768 174.700 0.366 0.000 1.108 196 T CA -0.677 61.602 62.100 0.298 0.000 1.004 196 T CB 1.645 70.623 68.868 0.183 0.000 1.159 196 T HN 0.734 nan 8.240 nan 0.000 0.499 197 H N 1.318 120.500 119.070 0.186 0.000 3.038 197 H HA 0.322 4.708 4.556 -0.284 0.000 0.362 197 H C -2.433 172.919 175.328 0.039 0.000 1.167 197 H CA -1.821 54.264 56.048 0.063 0.000 1.197 197 H CB 2.830 32.578 29.762 -0.023 0.000 1.840 197 H HN 0.447 nan 8.280 nan 0.000 0.540 198 P HA -0.128 nan 4.420 nan 0.000 0.219 198 P C 1.196 178.500 177.300 0.006 0.000 1.146 198 P CA 0.919 63.912 63.100 -0.179 0.000 0.808 198 P CB 0.310 31.846 31.700 -0.273 0.000 0.779 199 S N -1.729 114.095 115.700 0.206 0.000 2.603 199 S HA 0.012 4.312 4.470 -0.283 0.000 0.229 199 S C 0.148 174.939 174.600 0.319 0.000 0.972 199 S CA -0.199 58.172 58.200 0.285 0.000 0.935 199 S CB -0.841 62.571 63.200 0.353 0.000 0.769 199 S HN 0.049 nan 8.310 nan 0.000 0.536 200 F N 2.152 122.178 119.950 0.126 0.000 2.716 200 F HA 0.483 4.841 4.527 -0.283 0.000 0.354 200 F C -0.121 175.717 175.800 0.062 0.000 1.168 200 F CA -0.838 57.212 58.000 0.083 0.000 1.045 200 F CB 0.788 39.847 39.000 0.099 0.000 1.311 200 F HN 0.017 nan 8.300 nan 0.000 0.477 201 T N 0.195 114.617 114.554 -0.219 0.000 2.858 201 T HA 0.371 4.551 4.350 -0.283 0.000 0.285 201 T C 0.934 175.417 174.700 -0.362 0.000 1.052 201 T CA 0.007 61.910 62.100 -0.329 0.000 1.009 201 T CB 1.221 70.016 68.868 -0.121 0.000 1.241 201 T HN 0.455 nan 8.240 nan 0.000 0.542 202 S N -0.707 114.836 115.700 -0.261 0.000 2.547 202 S HA -0.026 4.274 4.470 -0.283 0.000 0.235 202 S C 1.285 175.827 174.600 -0.097 0.000 0.980 202 S CA 0.407 58.491 58.200 -0.193 0.000 0.941 202 S CB -0.482 62.632 63.200 -0.144 0.000 0.763 202 S HN 0.657 nan 8.310 nan 0.000 0.532 203 E N 1.289 121.448 120.200 -0.069 0.000 2.276 203 E HA 0.162 4.342 4.350 -0.283 0.000 0.193 203 E C 0.609 177.215 176.600 0.010 0.000 0.983 203 E CA 0.772 57.158 56.400 -0.024 0.000 0.861 203 E CB 0.655 30.344 29.700 -0.018 0.000 0.817 203 E HN 0.740 nan 8.360 nan 0.000 0.485 204 S N -1.767 113.957 115.700 0.041 0.000 2.611 204 S HA 0.294 4.594 4.470 -0.283 0.000 0.270 204 S C -0.627 174.091 174.600 0.197 0.000 1.131 204 S CA -0.894 57.360 58.200 0.091 0.000 0.826 204 S CB 1.565 64.800 63.200 0.059 0.000 1.095 204 S HN -0.158 nan 8.310 nan 0.000 0.461 205 T N 1.588 116.251 114.554 0.181 0.000 3.390 205 T HA 0.331 4.511 4.350 -0.283 0.000 0.315 205 T C 0.555 175.314 174.700 0.097 0.000 1.799 205 T CA -0.665 61.553 62.100 0.197 0.000 1.553 205 T CB 0.085 69.001 68.868 0.080 0.000 1.002 205 T HN 0.619 nan 8.240 nan 0.000 0.715 206 K N 1.318 121.783 120.400 0.108 0.000 2.589 206 K HA -0.029 4.121 4.320 -0.283 0.000 0.195 206 K C 0.622 177.249 176.600 0.044 0.000 1.042 206 K CA 0.789 57.117 56.287 0.067 0.000 0.940 206 K CB 0.122 32.665 32.500 0.072 0.000 0.776 206 K HN 0.499 nan 8.250 nan 0.000 0.487 207 Q N -0.415 119.402 119.800 0.028 0.000 2.443 207 Q HA 0.175 4.345 4.340 -0.283 0.000 0.258 207 Q C -2.729 173.238 176.000 -0.054 0.000 0.967 207 Q CA -1.471 54.322 55.803 -0.017 0.000 0.951 207 Q CB 2.850 31.564 28.738 -0.040 0.000 1.459 207 Q HN -0.084 nan 8.270 nan 0.000 0.415 208 P HA 0.254 nan 4.420 nan 0.000 0.287 208 P C -0.890 176.376 177.300 -0.057 0.000 1.296 208 P CA -0.125 62.932 63.100 -0.072 0.000 0.811 208 P CB 0.838 32.504 31.700 -0.056 0.000 1.211 209 K N -1.338 119.035 120.400 -0.045 0.000 3.274 209 K HA -0.187 3.963 4.320 -0.283 0.000 0.305 209 K C 1.486 178.111 176.600 0.042 0.000 1.225 209 K CA 0.318 56.619 56.287 0.025 0.000 0.904 209 K CB -1.863 30.674 32.500 0.062 0.000 1.227 209 K HN 0.337 nan 8.250 nan 0.000 0.453 210 L N -0.021 121.191 121.223 -0.018 0.000 2.013 210 L HA -0.250 3.920 4.340 -0.283 0.000 0.212 210 L C 2.371 179.295 176.870 0.091 0.000 1.073 210 L CA 1.951 56.813 54.840 0.036 0.000 0.753 210 L CB -0.373 41.676 42.059 -0.017 0.000 0.890 210 L HN 0.339 nan 8.230 nan 0.000 0.432 211 L N -0.735 120.507 121.223 0.031 0.000 2.023 211 L HA -0.230 3.940 4.340 -0.283 0.000 0.205 211 L C 2.538 179.391 176.870 -0.028 0.000 1.073 211 L CA 1.905 56.748 54.840 0.005 0.000 0.745 211 L CB -0.831 41.248 42.059 0.033 0.000 0.900 211 L HN 0.222 nan 8.230 nan 0.000 0.435 212 H N -0.263 118.769 119.070 -0.064 0.000 2.289 212 H HA -0.249 4.137 4.556 -0.284 0.000 0.294 212 H C 2.228 177.501 175.328 -0.091 0.000 1.095 212 H CA 2.588 58.592 56.048 -0.074 0.000 1.256 212 H CB -0.136 29.600 29.762 -0.044 0.000 1.359 212 H HN 0.524 nan 8.280 nan 0.000 0.487 213 Q N -0.736 119.006 119.800 -0.097 0.000 2.181 213 Q HA -0.129 4.041 4.340 -0.283 0.000 0.205 213 Q C 2.517 178.395 176.000 -0.203 0.000 0.980 213 Q CA 1.625 57.348 55.803 -0.134 0.000 0.862 213 Q CB 0.054 28.804 28.738 0.020 0.000 0.905 213 Q HN 0.380 nan 8.270 nan 0.000 0.429 214 V N -0.335 119.436 119.914 -0.240 0.000 2.407 214 V HA -0.180 3.770 4.120 -0.283 0.000 0.245 214 V C 2.162 178.062 176.094 -0.323 0.000 1.041 214 V CA 1.127 63.239 62.300 -0.315 0.000 1.040 214 V CB -0.249 31.329 31.823 -0.408 0.000 0.671 214 V HN 0.161 nan 8.190 nan 0.000 0.455 215 V N -0.034 119.639 119.914 -0.402 0.000 2.343 215 V HA -0.306 3.644 4.120 -0.283 0.000 0.247 215 V C 2.423 178.285 176.094 -0.386 0.000 1.051 215 V CA 2.340 64.323 62.300 -0.528 0.000 1.036 215 V CB -0.559 30.851 31.823 -0.688 0.000 0.654 215 V HN 0.626 nan 8.190 nan 0.000 0.451 216 E N -0.204 119.745 120.200 -0.418 0.000 2.049 216 E HA -0.350 3.830 4.350 -0.283 0.000 0.198 216 E C 2.278 178.747 176.600 -0.217 0.000 1.007 216 E CA 1.941 58.132 56.400 -0.348 0.000 0.809 216 E CB -0.114 29.329 29.700 -0.429 0.000 0.749 216 E HN 0.568 nan 8.360 nan 0.000 0.450 217 Q N 0.503 120.186 119.800 -0.194 0.000 2.084 217 Q HA -0.117 4.053 4.340 -0.283 0.000 0.202 217 Q C 2.052 177.983 176.000 -0.115 0.000 0.978 217 Q CA 1.475 57.197 55.803 -0.135 0.000 0.844 217 Q CB -0.231 28.433 28.738 -0.124 0.000 0.898 217 Q HN 0.381 nan 8.270 nan 0.000 0.426 218 L N -0.175 120.975 121.223 -0.122 0.000 2.217 218 L HA -0.147 4.023 4.340 -0.283 0.000 0.211 218 L C 2.485 179.347 176.870 -0.013 0.000 1.107 218 L CA 1.119 55.943 54.840 -0.027 0.000 0.783 218 L CB -0.317 41.751 42.059 0.016 0.000 0.919 218 L HN 0.311 nan 8.230 nan 0.000 0.442 219 Q N -0.009 119.733 119.800 -0.097 0.000 2.083 219 Q HA -0.221 3.949 4.340 -0.283 0.000 0.198 219 Q C 2.176 178.062 176.000 -0.191 0.000 0.969 219 Q CA 1.223 56.964 55.803 -0.103 0.000 0.838 219 Q CB -0.062 28.614 28.738 -0.104 0.000 0.900 219 Q HN 0.341 nan 8.270 nan 0.000 0.436 220 K N 1.076 121.366 120.400 -0.183 0.000 2.152 220 K HA -0.129 4.021 4.320 -0.283 0.000 0.206 220 K C 1.522 177.959 176.600 -0.271 0.000 1.048 220 K CA 1.465 57.618 56.287 -0.223 0.000 0.933 220 K CB 0.067 32.491 32.500 -0.127 0.000 0.721 220 K HN 0.227 nan 8.250 nan 0.000 0.447 221 V N -1.616 118.221 119.914 -0.128 0.000 3.331 221 V HA 0.164 4.114 4.120 -0.283 0.000 0.332 221 V C -0.641 175.536 176.094 0.138 0.000 1.341 221 V CA -0.025 62.286 62.300 0.018 0.000 1.218 221 V CB -1.364 30.478 31.823 0.033 0.000 1.152 221 V HN 0.445 nan 8.190 nan 0.000 0.445 222 H N -2.505 116.607 119.070 0.071 0.000 2.822 222 H HA -0.258 4.128 4.556 -0.283 0.000 0.295 222 H C 0.712 176.103 175.328 0.106 0.000 1.151 222 H CA 1.347 57.441 56.048 0.076 0.000 1.151 222 H CB -2.195 27.606 29.762 0.065 0.000 1.343 222 H HN 0.650 nan 8.280 nan 0.000 0.382 223 F N 0.358 120.323 119.950 0.026 0.000 2.147 223 F HA 0.219 4.575 4.527 -0.285 0.000 0.291 223 F C 1.190 176.995 175.800 0.007 0.000 1.093 223 F CA 0.490 58.488 58.000 -0.003 0.000 1.263 223 F CB 0.301 39.274 39.000 -0.045 0.000 1.036 223 F HN 0.108 nan 8.300 nan 0.000 0.481 224 I N 1.292 121.836 120.570 -0.043 0.000 2.441 224 I HA 0.066 4.066 4.170 -0.283 0.000 0.287 224 I C 1.219 177.341 176.117 0.008 0.000 1.049 224 I CA 0.450 61.705 61.300 -0.074 0.000 1.381 224 I CB 1.428 39.431 38.000 0.005 0.000 1.409 224 I HN 0.250 nan 8.210 nan 0.000 0.523 225 T N 0.161 114.738 114.554 0.040 0.000 2.999 225 T HA 0.276 4.456 4.350 -0.283 0.000 0.247 225 T C 0.097 174.901 174.700 0.173 0.000 1.012 225 T CA -0.046 62.131 62.100 0.127 0.000 1.048 225 T CB 0.206 69.187 68.868 0.188 0.000 1.020 225 T HN 0.533 nan 8.240 nan 0.000 0.478 226 D N -0.085 120.425 120.400 0.183 0.000 2.583 226 D HA 0.558 5.028 4.640 -0.283 0.000 0.248 226 D C -1.469 174.958 176.300 0.210 0.000 1.209 226 D CA -0.529 53.602 54.000 0.218 0.000 0.848 226 D CB 2.054 43.016 40.800 0.269 0.000 1.431 226 D HN -0.039 nan 8.370 nan 0.000 0.436 227 T N 0.999 115.682 114.554 0.215 0.000 2.812 227 T HA 0.335 4.515 4.350 -0.283 0.000 0.282 227 T C 0.809 175.537 174.700 0.045 0.000 0.990 227 T CA -0.520 61.645 62.100 0.108 0.000 0.960 227 T CB 1.100 70.101 68.868 0.222 0.000 0.948 227 T HN 0.243 nan 8.240 nan 0.000 0.438 228 L N 1.837 122.936 121.223 -0.208 0.000 2.221 228 L HA 0.238 4.408 4.340 -0.283 0.000 0.202 228 L C 1.009 177.770 176.870 -0.181 0.000 1.074 228 L CA 0.296 54.956 54.840 -0.300 0.000 0.795 228 L CB 0.168 41.867 42.059 -0.601 0.000 0.960 228 L HN 0.750 nan 8.230 nan 0.000 0.458 229 S N -1.081 114.490 115.700 -0.214 0.000 2.578 229 S HA 0.520 4.820 4.470 -0.283 0.000 0.272 229 S C -0.990 173.544 174.600 -0.110 0.000 1.145 229 S CA -0.931 57.217 58.200 -0.087 0.000 0.835 229 S CB 2.729 65.906 63.200 -0.039 0.000 1.104 229 S HN 0.106 nan 8.310 nan 0.000 0.458 230 K N 0.334 120.750 120.400 0.027 0.000 2.561 230 K HA 0.619 4.769 4.320 -0.283 0.000 0.254 230 K C -0.424 176.246 176.600 0.117 0.000 0.942 230 K CA -0.323 56.047 56.287 0.139 0.000 0.818 230 K CB 1.428 34.102 32.500 0.290 0.000 1.306 230 K HN 1.111 nan 8.250 nan 0.000 0.435 231 G N 1.183 110.057 108.800 0.123 0.000 3.086 231 G HA2 0.212 4.002 3.960 -0.283 0.000 0.282 231 G HA3 0.212 4.002 3.960 -0.283 0.000 0.282 231 G C -0.255 174.685 174.900 0.067 0.000 1.343 231 G CA -0.401 44.745 45.100 0.077 0.000 0.895 231 G HN 0.547 nan 8.290 nan 0.000 0.557 232 E N -0.520 119.694 120.200 0.023 0.000 2.347 232 E HA -0.047 4.133 4.350 -0.283 0.000 0.196 232 E C 2.155 178.737 176.600 -0.030 0.000 1.008 232 E CA 1.734 58.120 56.400 -0.024 0.000 0.852 232 E CB 0.265 29.922 29.700 -0.070 0.000 0.783 232 E HN 0.578 nan 8.360 nan 0.000 0.505 233 T N -3.572 111.002 114.554 0.033 0.000 2.969 233 T HA 0.212 4.392 4.350 -0.283 0.000 0.258 233 T C 0.657 175.424 174.700 0.111 0.000 0.962 233 T CA -0.364 61.779 62.100 0.073 0.000 0.903 233 T CB 0.781 69.722 68.868 0.122 0.000 1.177 233 T HN -0.163 nan 8.240 nan 0.000 0.511 234 K N 0.389 120.860 120.400 0.118 0.000 2.426 234 K HA 0.599 4.749 4.320 -0.283 0.000 0.254 234 K C -2.100 174.619 176.600 0.197 0.000 0.936 234 K CA -1.070 55.302 56.287 0.143 0.000 0.801 234 K CB 1.726 34.287 32.500 0.102 0.000 1.139 234 K HN 0.165 nan 8.250 nan 0.000 0.424 235 F N 4.818 124.811 119.950 0.071 0.000 2.482 235 F HA 0.514 4.870 4.527 -0.285 0.000 0.331 235 F C -1.104 174.730 175.800 0.058 0.000 1.115 235 F CA -0.675 57.360 58.000 0.058 0.000 0.955 235 F CB 1.395 40.424 39.000 0.048 0.000 1.136 235 F HN 0.417 nan 8.300 nan 0.000 0.452 236 M N 6.026 125.135 119.600 -0.819 0.000 2.106 236 M HA 0.557 4.867 4.480 -0.283 0.000 0.288 236 M C -0.303 175.450 176.300 -0.911 0.000 0.941 236 M CA -0.316 54.620 55.300 -0.607 0.000 0.934 236 M CB 1.609 34.029 32.600 -0.299 0.000 1.551 236 M HN 0.837 nan 8.290 nan 0.000 0.437 237 G N 1.767 110.153 108.800 -0.689 0.000 2.846 237 G HA2 0.771 4.562 3.960 -0.283 0.000 0.299 237 G HA3 0.771 4.562 3.960 -0.283 0.000 0.299 237 G C -1.799 173.024 174.900 -0.128 0.000 1.242 237 G CA -0.471 44.397 45.100 -0.387 0.000 0.800 237 G HN 0.414 nan 8.290 nan 0.000 0.538 238 V N -0.146 119.767 119.914 -0.002 0.000 2.735 238 V HA 0.661 4.611 4.120 -0.283 0.000 0.310 238 V C 0.166 176.198 176.094 -0.103 0.000 1.061 238 V CA -0.568 61.711 62.300 -0.035 0.000 0.913 238 V CB 0.842 32.681 31.823 0.027 0.000 1.005 238 V HN 1.356 nan 8.190 nan 0.000 0.428 239 C N 2.511 121.655 119.300 -0.260 0.000 3.285 239 C HA 0.960 5.250 4.460 -0.283 0.000 0.320 239 C C -0.887 173.771 174.990 -0.554 0.000 1.411 239 C CA -0.675 57.987 59.018 -0.593 0.000 1.429 239 C CB 1.639 28.677 27.740 -1.169 0.000 1.812 239 C HN 1.031 nan 8.230 nan 0.000 0.454 240 Q N 0.569 119.959 119.800 -0.682 0.000 2.352 240 Q HA 0.551 4.721 4.340 -0.283 0.000 0.270 240 Q C -1.870 174.025 176.000 -0.175 0.000 1.006 240 Q CA -0.529 55.021 55.803 -0.422 0.000 0.880 240 Q CB 1.674 30.090 28.738 -0.536 0.000 1.392 240 Q HN 0.882 nan 8.270 nan 0.000 0.401 241 L N 4.939 126.097 121.223 -0.109 0.000 2.439 241 L HA 0.404 4.574 4.340 -0.283 0.000 0.269 241 L C -1.837 175.075 176.870 0.069 0.000 1.179 241 L CA -1.517 53.290 54.840 -0.054 0.000 0.828 241 L CB 0.404 42.141 42.059 -0.537 0.000 1.106 241 L HN 0.550 nan 8.230 nan 0.000 0.467 242 P HA 0.120 nan 4.420 nan 0.000 0.278 242 P C -1.045 176.386 177.300 0.220 0.000 1.238 242 P CA -0.454 62.728 63.100 0.136 0.000 0.794 242 P CB 1.397 33.157 31.700 0.100 0.000 0.955 243 S N 1.482 117.283 115.700 0.170 0.000 2.638 243 S HA 0.490 4.790 4.470 -0.283 0.000 0.298 243 S C 0.046 174.687 174.600 0.069 0.000 1.111 243 S CA -0.837 57.444 58.200 0.136 0.000 1.027 243 S CB 1.476 64.696 63.200 0.033 0.000 1.064 243 S HN 0.277 nan 8.310 nan 0.000 0.525 244 K N 0.865 121.291 120.400 0.042 0.000 2.118 244 K HA 0.265 4.415 4.320 -0.283 0.000 0.240 244 K C -0.047 176.556 176.600 0.005 0.000 1.035 244 K CA -0.752 55.550 56.287 0.025 0.000 0.899 244 K CB 0.185 32.697 32.500 0.020 0.000 1.085 244 K HN 0.553 nan 8.250 nan 0.000 0.498 245 N N 2.263 120.966 118.700 0.005 0.000 2.412 245 N HA -0.087 4.483 4.740 -0.283 0.000 0.258 245 N C -0.276 175.229 175.510 -0.008 0.000 1.236 245 N CA 0.919 53.968 53.050 -0.001 0.000 0.882 245 N CB 0.549 39.037 38.487 0.001 0.000 1.066 245 N HN 0.576 nan 8.380 nan 0.000 0.465 246 D N -0.747 119.647 120.400 -0.011 0.000 2.394 246 D HA -0.224 4.246 4.640 -0.283 0.000 0.169 246 D C 0.049 176.333 176.300 -0.027 0.000 1.214 246 D CA 1.525 55.516 54.000 -0.015 0.000 1.131 246 D CB -0.814 39.978 40.800 -0.013 0.000 1.157 246 D HN 0.769 nan 8.370 nan 0.000 0.455 247 E N 1.051 121.231 120.200 -0.034 0.000 2.452 247 E HA 0.330 4.510 4.350 -0.283 0.000 0.261 247 E C 0.424 176.976 176.600 -0.080 0.000 0.987 247 E CA 0.618 56.980 56.400 -0.063 0.000 0.926 247 E CB 0.395 30.053 29.700 -0.069 0.000 0.934 247 E HN 0.330 nan 8.360 nan 0.000 0.452 248 K N 3.981 124.319 120.400 -0.105 0.000 2.382 248 K HA 0.058 4.209 4.320 -0.283 0.000 0.275 248 K C 0.071 176.578 176.600 -0.155 0.000 1.009 248 K CA 0.015 56.241 56.287 -0.101 0.000 0.970 248 K CB 0.284 32.728 32.500 -0.093 0.000 0.934 248 K HN 0.668 nan 8.250 nan 0.000 0.479 249 E N 0.435 120.583 120.200 -0.087 0.000 2.415 249 E HA 0.108 4.288 4.350 -0.283 0.000 0.262 249 E C -0.606 175.937 176.600 -0.095 0.000 1.038 249 E CA 0.141 56.502 56.400 -0.065 0.000 0.921 249 E CB 0.207 29.916 29.700 0.015 0.000 0.950 249 E HN 0.542 nan 8.360 nan 0.000 0.438 250 Y N 1.957 122.234 120.300 -0.039 0.000 2.314 250 Y HA 0.128 4.509 4.550 -0.282 0.000 0.334 250 Y C -1.746 174.116 175.900 -0.064 0.000 1.266 250 Y CA -1.852 56.221 58.100 -0.044 0.000 1.391 250 Y CB 0.032 38.458 38.460 -0.056 0.000 1.306 250 Y HN 0.420 nan 8.280 nan 0.000 0.558 251 P HA 0.086 nan 4.420 nan 0.000 0.272 251 P C -1.143 176.176 177.300 0.032 0.000 1.223 251 P CA -0.092 63.075 63.100 0.112 0.000 0.784 251 P CB 0.454 32.223 31.700 0.114 0.000 0.923 252 H N 1.255 120.318 119.070 -0.012 0.000 2.615 252 H HA 0.377 4.763 4.556 -0.284 0.000 0.363 252 H C 0.511 175.847 175.328 0.014 0.000 1.148 252 H CA 0.576 56.551 56.048 -0.123 0.000 1.401 252 H CB 0.509 29.976 29.762 -0.492 0.000 1.461 252 H HN 0.152 nan 8.280 nan 0.000 0.588 253 R N 1.835 122.348 120.500 0.022 0.000 2.744 253 R HA 0.406 4.576 4.340 -0.283 0.000 0.279 253 R C -0.265 175.922 176.300 -0.188 0.000 0.977 253 R CA -1.063 55.013 56.100 -0.039 0.000 0.906 253 R CB 1.652 31.888 30.300 -0.106 0.000 1.197 253 R HN 0.551 nan 8.270 nan 0.000 0.463 254 R N 1.385 121.638 120.500 -0.412 0.000 2.539 254 R HA 0.421 4.591 4.340 -0.283 0.000 0.275 254 R C -0.021 176.129 176.300 -0.250 0.000 1.077 254 R CA -0.296 55.502 56.100 -0.504 0.000 1.097 254 R CB 0.675 30.566 30.300 -0.681 0.000 1.018 254 R HN 0.650 nan 8.270 nan 0.000 0.483 255 I N 2.006 122.473 120.570 -0.171 0.000 2.571 255 I HA 0.220 4.220 4.170 -0.283 0.000 0.289 255 I C -1.419 174.712 176.117 0.024 0.000 1.115 255 I CA -0.597 60.676 61.300 -0.046 0.000 1.045 255 I CB 2.148 40.167 38.000 0.032 0.000 1.238 255 I HN 0.414 nan 8.210 nan 0.000 0.424 256 D N 8.601 129.034 120.400 0.056 0.000 2.256 256 D HA 0.578 5.048 4.640 -0.283 0.000 0.246 256 D C -0.632 175.845 176.300 0.295 0.000 1.042 256 D CA 0.026 54.121 54.000 0.159 0.000 0.841 256 D CB 2.740 43.636 40.800 0.161 0.000 1.223 256 D HN 0.374 nan 8.370 nan 0.000 0.470 257 I N 1.524 122.317 120.570 0.371 0.000 2.499 257 I HA 0.308 4.308 4.170 -0.283 0.000 0.288 257 I C -0.359 175.935 176.117 0.294 0.000 1.048 257 I CA -0.811 60.696 61.300 0.345 0.000 1.062 257 I CB 2.115 40.279 38.000 0.274 0.000 1.238 257 I HN -0.052 nan 8.210 nan 0.000 0.426 258 R N 5.465 126.107 120.500 0.237 0.000 2.409 258 R HA 0.552 4.722 4.340 -0.283 0.000 0.313 258 R C -1.678 174.679 176.300 0.095 0.000 0.953 258 R CA -0.598 55.535 56.100 0.055 0.000 0.849 258 R CB 1.298 31.389 30.300 -0.350 0.000 1.171 258 R HN 0.553 nan 8.270 nan 0.000 0.458 259 L N 6.026 127.337 121.223 0.146 0.000 2.265 259 L HA 0.558 4.728 4.340 -0.283 0.000 0.288 259 L C -1.045 176.022 176.870 0.330 0.000 1.058 259 L CA 0.113 55.095 54.840 0.237 0.000 0.809 259 L CB 0.539 42.725 42.059 0.212 0.000 1.179 259 L HN 0.700 nan 8.230 nan 0.000 0.429 260 I N 6.312 127.072 120.570 0.318 0.000 2.689 260 I HA 0.439 4.439 4.170 -0.283 0.000 0.299 260 I C -2.180 173.994 176.117 0.094 0.000 1.059 260 I CA -2.311 59.143 61.300 0.257 0.000 1.055 260 I CB 2.373 40.448 38.000 0.125 0.000 1.243 260 I HN 0.492 nan 8.210 nan 0.000 0.425 261 P HA -0.007 nan 4.420 nan 0.000 0.264 261 P C 0.160 177.354 177.300 -0.176 0.000 1.183 261 P CA 0.049 62.794 63.100 -0.592 0.000 0.763 261 P CB 0.548 31.896 31.700 -0.586 0.000 0.807 262 K N 3.189 123.511 120.400 -0.130 0.000 2.280 262 K HA -0.151 3.999 4.320 -0.283 0.000 0.202 262 K C 0.949 177.534 176.600 -0.024 0.000 1.047 262 K CA 1.352 57.622 56.287 -0.029 0.000 0.942 262 K CB -0.043 32.438 32.500 -0.032 0.000 0.739 262 K HN 0.539 nan 8.250 nan 0.000 0.457 263 D N -0.583 119.790 120.400 -0.045 0.000 2.340 263 D HA -0.103 4.367 4.640 -0.283 0.000 0.220 263 D C 0.615 176.944 176.300 0.047 0.000 1.039 263 D CA 0.399 54.401 54.000 0.004 0.000 0.866 263 D CB 0.294 41.086 40.800 -0.013 0.000 0.913 263 D HN 0.286 nan 8.370 nan 0.000 0.523 264 Q N -0.784 119.039 119.800 0.037 0.000 2.139 264 Q HA 0.059 4.229 4.340 -0.283 0.000 0.219 264 Q C 0.653 176.694 176.000 0.068 0.000 0.805 264 Q CA -0.502 55.348 55.803 0.077 0.000 1.024 264 Q CB 0.321 29.109 28.738 0.084 0.000 1.163 264 Q HN 0.207 nan 8.270 nan 0.000 0.485 265 Y N 0.412 120.642 120.300 -0.118 0.000 2.069 265 Y HA -0.392 3.992 4.550 -0.277 0.000 0.278 265 Y C 1.283 177.067 175.900 -0.193 0.000 1.175 265 Y CA 2.085 60.057 58.100 -0.213 0.000 1.134 265 Y CB -0.149 38.062 38.460 -0.414 0.000 0.965 265 Y HN 0.152 nan 8.280 nan 0.000 0.498 266 Y N -1.350 118.997 120.300 0.078 0.000 2.207 266 Y HA -0.253 4.122 4.550 -0.291 0.000 0.287 266 Y C 2.890 178.778 175.900 -0.021 0.000 1.156 266 Y CA 1.361 59.461 58.100 -0.001 0.000 1.182 266 Y CB -1.288 37.266 38.460 0.157 0.000 0.979 266 Y HN 0.237 nan 8.280 nan 0.000 0.521 267 C N -0.575 118.801 119.300 0.126 0.000 2.457 267 C HA -0.021 4.270 4.460 -0.283 0.000 0.278 267 C C 3.016 178.025 174.990 0.031 0.000 1.309 267 C CA 1.172 60.240 59.018 0.083 0.000 1.735 267 C CB -1.420 26.360 27.740 0.067 0.000 1.992 267 C HN 0.748 nan 8.230 nan 0.000 0.493 268 G N -0.476 108.299 108.800 -0.043 0.000 2.402 268 G HA2 -0.152 3.638 3.960 -0.283 0.000 0.216 268 G HA3 -0.152 3.638 3.960 -0.283 0.000 0.216 268 G C 1.769 176.655 174.900 -0.024 0.000 1.162 268 G CA 1.080 46.150 45.100 -0.049 0.000 0.777 268 G HN 0.396 nan 8.290 nan 0.000 0.539 269 V N 0.387 120.156 119.914 -0.243 0.000 2.548 269 V HA 0.001 3.951 4.120 -0.283 0.000 0.249 269 V C 2.611 178.718 176.094 0.021 0.000 1.055 269 V CA 1.641 63.824 62.300 -0.196 0.000 1.065 269 V CB 0.009 31.500 31.823 -0.553 0.000 0.681 269 V HN 0.326 nan 8.190 nan 0.000 0.462 270 L N -0.005 121.264 121.223 0.077 0.000 1.994 270 L HA -0.145 4.025 4.340 -0.283 0.000 0.208 270 L C 2.303 179.277 176.870 0.174 0.000 1.071 270 L CA 2.900 57.840 54.840 0.167 0.000 0.745 270 L CB -1.236 40.938 42.059 0.191 0.000 0.892 270 L HN 0.565 nan 8.230 nan 0.000 0.431 271 Y N -0.612 119.734 120.300 0.077 0.000 2.053 271 Y HA -0.330 4.050 4.550 -0.282 0.000 0.277 271 Y C 2.282 178.307 175.900 0.208 0.000 1.159 271 Y CA 2.142 60.297 58.100 0.091 0.000 1.125 271 Y CB -0.991 37.454 38.460 -0.025 0.000 0.969 271 Y HN 0.224 nan 8.280 nan 0.000 0.492 272 F N 0.939 120.566 119.950 -0.538 0.000 2.293 272 F HA -0.115 4.238 4.527 -0.291 0.000 0.300 272 F C 2.394 178.028 175.800 -0.277 0.000 1.086 272 F CA 1.704 59.375 58.000 -0.548 0.000 1.375 272 F CB -1.044 37.847 39.000 -0.182 0.000 1.045 272 F HN 0.121 nan 8.300 nan 0.000 0.516 273 T N -0.380 114.166 114.554 -0.013 0.000 2.904 273 T HA 0.180 4.360 4.350 -0.283 0.000 0.267 273 T C 1.353 176.001 174.700 -0.087 0.000 1.059 273 T CA 0.918 62.988 62.100 -0.049 0.000 1.137 273 T CB -0.885 67.978 68.868 -0.009 0.000 0.879 273 T HN 0.516 nan 8.240 nan 0.000 0.467 274 G N 1.436 110.206 108.800 -0.050 0.000 2.601 274 G HA2 -0.255 3.535 3.960 -0.283 0.000 0.252 274 G HA3 -0.255 3.535 3.960 -0.283 0.000 0.252 274 G C 0.344 175.231 174.900 -0.022 0.000 1.294 274 G CA -0.112 44.995 45.100 0.012 0.000 0.912 274 G HN 0.979 nan 8.290 nan 0.000 0.574 275 S N 0.120 115.852 115.700 0.053 0.000 2.633 275 S HA 0.398 4.698 4.470 -0.283 0.000 0.257 275 S C 1.569 176.264 174.600 0.158 0.000 1.265 275 S CA 0.982 59.235 58.200 0.087 0.000 0.980 275 S CB 0.915 64.163 63.200 0.080 0.000 1.017 275 S HN 1.348 nan 8.310 nan 0.000 0.577 276 D N 0.559 121.022 120.400 0.105 0.000 2.144 276 D HA -0.139 4.331 4.640 -0.283 0.000 0.200 276 D C 1.823 178.201 176.300 0.130 0.000 0.978 276 D CA 1.189 55.258 54.000 0.115 0.000 0.833 276 D CB -0.635 40.222 40.800 0.096 0.000 0.961 276 D HN 0.583 nan 8.370 nan 0.000 0.470 277 I N -0.394 120.250 120.570 0.124 0.000 2.252 277 I HA -0.157 3.843 4.170 -0.283 0.000 0.245 277 I C 2.410 178.613 176.117 0.142 0.000 1.102 277 I CA 0.747 62.110 61.300 0.105 0.000 1.385 277 I CB -0.386 37.664 38.000 0.082 0.000 1.064 277 I HN -0.121 nan 8.210 nan 0.000 0.414 278 F N 2.755 122.750 119.950 0.074 0.000 2.065 278 F HA -0.311 4.090 4.527 -0.211 0.000 0.298 278 F C 2.329 178.206 175.800 0.129 0.000 1.112 278 F CA 1.984 60.055 58.000 0.118 0.000 1.212 278 F CB -0.431 38.633 39.000 0.107 0.000 0.975 278 F HN 0.080 nan 8.300 nan 0.000 0.476 279 N N 0.872 119.693 118.700 0.201 0.000 2.104 279 N HA -0.192 4.378 4.740 -0.283 0.000 0.190 279 N C 1.788 177.279 175.510 -0.031 0.000 1.024 279 N CA 1.617 54.717 53.050 0.083 0.000 0.853 279 N CB -0.507 38.098 38.487 0.197 0.000 1.008 279 N HN 0.395 nan 8.380 nan 0.000 0.424 280 K N 0.529 120.941 120.400 0.019 0.000 2.009 280 K HA -0.057 4.093 4.320 -0.283 0.000 0.210 280 K C 1.545 178.121 176.600 -0.039 0.000 1.049 280 K CA 1.146 57.437 56.287 0.007 0.000 0.929 280 K CB -0.100 32.422 32.500 0.036 0.000 0.714 280 K HN 0.198 nan 8.250 nan 0.000 0.440 281 N N 0.806 119.476 118.700 -0.050 0.000 2.120 281 N HA -0.176 4.394 4.740 -0.283 0.000 0.188 281 N C 1.729 177.160 175.510 -0.133 0.000 1.024 281 N CA 1.216 54.251 53.050 -0.026 0.000 0.852 281 N CB -0.171 38.346 38.487 0.050 0.000 1.003 281 N HN 0.219 nan 8.380 nan 0.000 0.424 282 M N 0.795 120.178 119.600 -0.361 0.000 2.132 282 M HA -0.076 4.234 4.480 -0.283 0.000 0.263 282 M C 1.938 177.975 176.300 -0.438 0.000 1.065 282 M CA 1.407 56.301 55.300 -0.677 0.000 1.122 282 M CB 0.117 32.265 32.600 -0.754 0.000 1.365 282 M HN -0.015 nan 8.290 nan 0.000 0.411 283 R N -0.076 120.275 120.500 -0.249 0.000 2.092 283 R HA -0.061 4.109 4.340 -0.283 0.000 0.231 283 R C 2.264 178.492 176.300 -0.120 0.000 1.119 283 R CA 1.347 57.354 56.100 -0.155 0.000 0.970 283 R CB -0.525 29.728 30.300 -0.078 0.000 0.864 283 R HN 0.481 nan 8.270 nan 0.000 0.440 284 A N 0.452 123.218 122.820 -0.091 0.000 1.855 284 A HA -0.221 3.929 4.320 -0.283 0.000 0.215 284 A C 1.935 179.480 177.584 -0.065 0.000 1.191 284 A CA 1.714 53.722 52.037 -0.049 0.000 0.613 284 A CB -0.763 18.233 19.000 -0.008 0.000 0.829 284 A HN 0.400 nan 8.150 nan 0.000 0.442 285 H N 0.272 119.228 119.070 -0.190 0.000 2.353 285 H HA -0.058 4.332 4.556 -0.278 0.000 0.298 285 H C 2.104 177.293 175.328 -0.231 0.000 1.103 285 H CA 2.031 57.943 56.048 -0.227 0.000 1.293 285 H CB -0.297 29.194 29.762 -0.451 0.000 1.372 285 H HN 0.389 nan 8.280 nan 0.000 0.501 286 A N 0.704 123.315 122.820 -0.350 0.000 1.877 286 A HA -0.126 4.024 4.320 -0.283 0.000 0.216 286 A C 2.636 180.164 177.584 -0.093 0.000 1.186 286 A CA 1.581 53.472 52.037 -0.243 0.000 0.620 286 A CB -0.990 17.904 19.000 -0.177 0.000 0.822 286 A HN 0.487 nan 8.150 nan 0.000 0.443 287 L N -0.643 120.522 121.223 -0.097 0.000 2.013 287 L HA -0.260 3.910 4.340 -0.283 0.000 0.212 287 L C 2.600 179.416 176.870 -0.090 0.000 1.073 287 L CA 1.956 56.754 54.840 -0.071 0.000 0.753 287 L CB -0.694 41.329 42.059 -0.061 0.000 0.890 287 L HN 0.500 nan 8.230 nan 0.000 0.432 288 E N -0.296 119.832 120.200 -0.121 0.000 2.209 288 E HA -0.190 3.990 4.350 -0.283 0.000 0.196 288 E C 1.524 178.051 176.600 -0.121 0.000 0.993 288 E CA 0.702 57.035 56.400 -0.111 0.000 0.819 288 E CB 0.102 29.742 29.700 -0.100 0.000 0.745 288 E HN 0.251 nan 8.360 nan 0.000 0.477 289 K N -0.457 119.858 120.400 -0.141 0.000 2.417 289 K HA 0.089 4.239 4.320 -0.283 0.000 0.196 289 K C 0.732 177.335 176.600 0.005 0.000 1.023 289 K CA 0.540 56.819 56.287 -0.013 0.000 1.122 289 K CB 1.020 33.533 32.500 0.022 0.000 0.850 289 K HN 0.240 nan 8.250 nan 0.000 0.521 290 G N 1.302 110.024 108.800 -0.131 0.000 2.149 290 G HA2 -0.248 3.542 3.960 -0.283 0.000 0.235 290 G HA3 -0.248 3.542 3.960 -0.283 0.000 0.235 290 G C -0.229 174.290 174.900 -0.636 0.000 1.018 290 G CA -0.160 44.728 45.100 -0.353 0.000 0.728 290 G HN 0.208 nan 8.290 nan 0.000 0.508 291 F N -1.162 118.713 119.950 -0.125 0.000 2.640 291 F HA 0.856 5.221 4.527 -0.270 0.000 0.324 291 F C 0.358 176.081 175.800 -0.128 0.000 1.077 291 F CA -0.457 57.465 58.000 -0.129 0.000 0.965 291 F CB 2.345 41.257 39.000 -0.146 0.000 1.351 291 F HN 0.083 nan 8.300 nan 0.000 0.487 292 T N 2.031 116.643 114.554 0.097 0.000 2.971 292 T HA 0.728 4.908 4.350 -0.283 0.000 0.304 292 T C -1.411 173.290 174.700 0.000 0.000 1.038 292 T CA -0.343 61.765 62.100 0.013 0.000 1.007 292 T CB 0.632 69.493 68.868 -0.012 0.000 1.055 292 T HN 0.459 nan 8.240 nan 0.000 0.451 293 I N 5.288 125.839 120.570 -0.031 0.000 2.465 293 I HA 0.505 4.505 4.170 -0.283 0.000 0.291 293 I C -0.415 175.675 176.117 -0.046 0.000 1.014 293 I CA -0.957 60.316 61.300 -0.045 0.000 1.093 293 I CB 2.082 40.035 38.000 -0.079 0.000 1.267 293 I HN 0.737 nan 8.210 nan 0.000 0.431 294 N N 4.060 122.728 118.700 -0.053 0.000 3.038 294 N HA 0.225 4.795 4.740 -0.283 0.000 0.307 294 N C 0.358 175.750 175.510 -0.196 0.000 1.441 294 N CA -0.883 52.094 53.050 -0.122 0.000 0.772 294 N CB 0.360 38.788 38.487 -0.099 0.000 1.651 294 N HN 0.522 nan 8.380 nan 0.000 0.593 295 E N -0.826 119.091 120.200 -0.472 0.000 2.409 295 E HA -0.170 4.010 4.350 -0.283 0.000 0.198 295 E C 0.081 176.437 176.600 -0.405 0.000 1.024 295 E CA 1.283 57.363 56.400 -0.534 0.000 0.861 295 E CB -0.432 28.652 29.700 -1.028 0.000 0.788 295 E HN 0.693 nan 8.360 nan 0.000 0.521 296 Y N 1.473 121.718 120.300 -0.091 0.000 2.500 296 Y HA 0.163 4.546 4.550 -0.279 0.000 0.284 296 Y C 1.470 177.350 175.900 -0.034 0.000 1.118 296 Y CA 0.753 58.816 58.100 -0.063 0.000 1.241 296 Y CB 0.345 38.764 38.460 -0.068 0.000 1.171 296 Y HN 0.133 nan 8.280 nan 0.000 0.540 297 T N -2.326 112.298 114.554 0.118 0.000 2.711 297 T HA 0.485 4.665 4.350 -0.283 0.000 0.302 297 T C -1.425 173.279 174.700 0.008 0.000 1.373 297 T CA -0.754 61.381 62.100 0.059 0.000 1.000 297 T CB 1.544 70.442 68.868 0.050 0.000 1.483 297 T HN 0.044 nan 8.240 nan 0.000 0.499 298 I N 0.861 121.410 120.570 -0.034 0.000 2.448 298 I HA 0.572 4.573 4.170 -0.283 0.000 0.281 298 I C -0.756 175.318 176.117 -0.072 0.000 1.027 298 I CA -0.850 60.406 61.300 -0.073 0.000 1.111 298 I CB 0.958 38.857 38.000 -0.169 0.000 1.236 298 I HN 0.624 nan 8.210 nan 0.000 0.452 299 R N 7.827 128.323 120.500 -0.007 0.000 2.720 299 R HA 0.611 4.781 4.340 -0.283 0.000 0.272 299 R C -2.610 173.700 176.300 0.016 0.000 0.991 299 R CA -1.719 54.376 56.100 -0.009 0.000 1.010 299 R CB 1.357 31.645 30.300 -0.020 0.000 1.141 299 R HN 0.396 nan 8.270 nan 0.000 0.494 300 P HA 0.160 nan 4.420 nan 0.000 0.282 300 P C -0.832 176.343 177.300 -0.208 0.000 1.249 300 P CA -0.300 62.658 63.100 -0.237 0.000 0.806 300 P CB 0.938 32.514 31.700 -0.207 0.000 0.984 301 L N 2.409 123.462 121.223 -0.284 0.000 2.255 301 L HA 0.365 4.535 4.340 -0.283 0.000 0.289 301 L C 1.535 178.307 176.870 -0.163 0.000 1.046 301 L CA -0.507 54.223 54.840 -0.184 0.000 0.816 301 L CB 0.580 42.533 42.059 -0.176 0.000 1.197 301 L HN 0.491 nan 8.230 nan 0.000 0.427 302 G N 2.063 110.795 108.800 -0.114 0.000 2.750 302 G HA2 0.180 3.970 3.960 -0.283 0.000 0.250 302 G HA3 0.180 3.970 3.960 -0.283 0.000 0.250 302 G C 1.151 176.000 174.900 -0.085 0.000 1.230 302 G CA -0.589 44.456 45.100 -0.092 0.000 0.883 302 G HN 0.437 nan 8.290 nan 0.000 0.573 303 V N -0.084 119.789 119.914 -0.069 0.000 2.469 303 V HA -0.169 3.781 4.120 -0.283 0.000 0.251 303 V C 2.847 178.910 176.094 -0.052 0.000 1.064 303 V CA 2.366 64.630 62.300 -0.059 0.000 1.066 303 V CB -0.804 30.991 31.823 -0.046 0.000 0.667 303 V HN 0.800 nan 8.190 nan 0.000 0.461 304 T N -1.364 113.161 114.554 -0.048 0.000 3.129 304 T HA 0.319 4.499 4.350 -0.283 0.000 0.251 304 T C 1.453 176.127 174.700 -0.044 0.000 1.117 304 T CA 1.251 63.326 62.100 -0.041 0.000 1.034 304 T CB -0.150 68.698 68.868 -0.034 0.000 0.968 304 T HN 0.876 nan 8.240 nan 0.000 0.526 305 G N 0.485 109.252 108.800 -0.056 0.000 2.268 305 G HA2 -0.252 3.538 3.960 -0.283 0.000 0.240 305 G HA3 -0.252 3.538 3.960 -0.283 0.000 0.240 305 G C 0.241 175.108 174.900 -0.056 0.000 1.010 305 G CA 0.044 45.110 45.100 -0.058 0.000 0.618 305 G HN 0.620 nan 8.290 nan 0.000 0.516 306 V N 2.143 122.028 119.914 -0.049 0.000 2.720 306 V HA 0.372 4.322 4.120 -0.283 0.000 0.307 306 V C 1.307 177.369 176.094 -0.053 0.000 1.071 306 V CA 0.474 62.748 62.300 -0.044 0.000 1.199 306 V CB 1.006 32.806 31.823 -0.037 0.000 0.900 306 V HN 1.359 nan 8.190 nan 0.000 0.494 307 A N 4.814 127.607 122.820 -0.044 0.000 2.409 307 A HA 0.605 4.756 4.320 -0.283 0.000 0.267 307 A C 0.873 178.430 177.584 -0.045 0.000 1.127 307 A CA 0.289 52.298 52.037 -0.047 0.000 0.795 307 A CB 0.073 19.054 19.000 -0.031 0.000 1.061 307 A HN 1.106 nan 8.150 nan 0.000 0.502 308 G N 1.167 109.934 108.800 -0.055 0.000 2.489 308 G HA2 0.422 4.212 3.960 -0.283 0.000 0.271 308 G HA3 0.422 4.212 3.960 -0.283 0.000 0.271 308 G C -0.029 174.850 174.900 -0.034 0.000 1.427 308 G CA -0.503 44.569 45.100 -0.047 0.000 1.057 308 G HN 0.721 nan 8.290 nan 0.000 0.532 309 E N 0.308 120.491 120.200 -0.028 0.000 2.374 309 E HA 0.209 4.390 4.350 -0.283 0.000 0.260 309 E C -2.158 174.429 176.600 -0.023 0.000 1.101 309 E CA -1.502 54.885 56.400 -0.021 0.000 0.907 309 E CB 0.528 30.219 29.700 -0.014 0.000 1.014 309 E HN 0.058 nan 8.360 nan 0.000 0.427 310 P HA 0.030 nan 4.420 nan 0.000 0.265 310 P C -0.446 176.838 177.300 -0.027 0.000 1.193 310 P CA 0.388 63.475 63.100 -0.021 0.000 0.765 310 P CB 0.395 32.092 31.700 -0.005 0.000 0.823 311 L N 5.683 126.860 121.223 -0.077 0.000 2.334 311 L HA 0.376 4.546 4.340 -0.283 0.000 0.277 311 L C -1.657 175.223 176.870 0.017 0.000 1.075 311 L CA -2.230 52.555 54.840 -0.092 0.000 0.804 311 L CB 0.555 42.357 42.059 -0.428 0.000 1.174 311 L HN 0.253 nan 8.230 nan 0.000 0.438 312 P HA 0.045 nan 4.420 nan 0.000 0.263 312 P C -0.970 176.464 177.300 0.224 0.000 1.195 312 P CA 0.062 63.251 63.100 0.149 0.000 0.762 312 P CB 0.878 32.659 31.700 0.135 0.000 0.799 313 V N 3.585 123.608 119.914 0.182 0.000 2.577 313 V HA 0.259 4.209 4.120 -0.283 0.000 0.303 313 V C 0.508 176.692 176.094 0.149 0.000 1.042 313 V CA -0.153 62.265 62.300 0.197 0.000 0.872 313 V CB 2.111 34.069 31.823 0.224 0.000 0.998 313 V HN 0.534 nan 8.190 nan 0.000 0.423 314 D N 1.913 122.311 120.400 -0.002 0.000 2.520 314 D HA 0.222 4.692 4.640 -0.283 0.000 0.223 314 D C 0.274 176.156 176.300 -0.696 0.000 1.186 314 D CA 0.549 54.464 54.000 -0.141 0.000 0.821 314 D CB 1.443 42.203 40.800 -0.067 0.000 1.072 314 D HN 0.729 nan 8.370 nan 0.000 0.518 315 S N -1.390 113.864 115.700 -0.743 0.000 2.615 315 S HA 0.230 4.530 4.470 -0.283 0.000 0.268 315 S C 0.603 175.033 174.600 -0.282 0.000 1.146 315 S CA -0.741 56.931 58.200 -0.880 0.000 0.818 315 S CB 1.908 64.834 63.200 -0.457 0.000 1.111 315 S HN -0.151 nan 8.310 nan 0.000 0.465 316 E N 0.846 121.034 120.200 -0.019 0.000 2.077 316 E HA -0.154 4.026 4.350 -0.283 0.000 0.193 316 E C 1.715 178.543 176.600 0.380 0.000 0.989 316 E CA 1.161 57.750 56.400 0.315 0.000 0.800 316 E CB -0.173 29.841 29.700 0.522 0.000 0.746 316 E HN 0.656 nan 8.360 nan 0.000 0.452 317 K N 0.994 121.414 120.400 0.032 0.000 2.063 317 K HA -0.222 3.928 4.320 -0.283 0.000 0.208 317 K C 1.524 178.199 176.600 0.125 0.000 1.048 317 K CA 1.814 58.095 56.287 -0.010 0.000 0.928 317 K CB 0.049 32.255 32.500 -0.490 0.000 0.713 317 K HN -0.018 nan 8.250 nan 0.000 0.442 318 D N 0.792 121.194 120.400 0.002 0.000 2.133 318 D HA -0.188 4.282 4.640 -0.283 0.000 0.195 318 D C 1.855 178.192 176.300 0.063 0.000 0.997 318 D CA 1.324 55.295 54.000 -0.049 0.000 0.840 318 D CB -0.178 40.598 40.800 -0.040 0.000 0.947 318 D HN 0.347 nan 8.370 nan 0.000 0.452 319 I N -0.245 120.460 120.570 0.224 0.000 2.226 319 I HA -0.252 3.748 4.170 -0.283 0.000 0.245 319 I C 2.131 178.333 176.117 0.142 0.000 1.100 319 I CA 0.770 62.212 61.300 0.238 0.000 1.374 319 I CB -0.325 37.737 38.000 0.103 0.000 1.057 319 I HN -0.105 nan 8.210 nan 0.000 0.413 320 F N 1.302 121.356 119.950 0.173 0.000 2.161 320 F HA -0.257 4.045 4.527 -0.376 0.000 0.300 320 F C 2.337 178.216 175.800 0.132 0.000 1.089 320 F CA 1.586 59.722 58.000 0.227 0.000 1.282 320 F CB -0.430 38.791 39.000 0.369 0.000 1.010 320 F HN 0.120 nan 8.300 nan 0.000 0.485 321 D N -0.864 119.660 120.400 0.207 0.000 2.117 321 D HA -0.205 4.265 4.640 -0.283 0.000 0.197 321 D C 2.145 178.401 176.300 -0.074 0.000 0.987 321 D CA 1.419 55.433 54.000 0.024 0.000 0.829 321 D CB -0.611 40.107 40.800 -0.137 0.000 0.961 321 D HN 0.254 nan 8.370 nan 0.000 0.460 322 Y N 1.314 121.529 120.300 -0.140 0.000 2.151 322 Y HA -0.155 4.220 4.550 -0.290 0.000 0.284 322 Y C 2.340 177.896 175.900 -0.574 0.000 1.166 322 Y CA 0.908 58.758 58.100 -0.418 0.000 1.163 322 Y CB -0.580 37.489 38.460 -0.652 0.000 0.974 322 Y HN 0.112 nan 8.280 nan 0.000 0.511 323 I N -1.778 118.639 120.570 -0.255 0.000 3.812 323 I HA 0.089 4.089 4.170 -0.283 0.000 0.320 323 I C -0.153 176.019 176.117 0.092 0.000 1.276 323 I CA 0.199 61.372 61.300 -0.211 0.000 1.164 323 I CB -0.618 37.192 38.000 -0.317 0.000 1.009 323 I HN 0.176 nan 8.210 nan 0.000 0.431 324 Q N 0.033 119.927 119.800 0.157 0.000 2.460 324 Q HA -0.189 3.981 4.340 -0.283 0.000 0.311 324 Q C -1.322 174.959 176.000 0.469 0.000 1.396 324 Q CA 0.530 56.489 55.803 0.261 0.000 0.838 324 Q CB -1.867 27.007 28.738 0.227 0.000 1.140 324 Q HN 0.668 nan 8.270 nan 0.000 0.415 325 W N 1.520 122.950 121.300 0.217 0.000 2.600 325 W HA 0.400 4.853 4.660 -0.345 0.000 0.325 325 W C 0.277 176.938 176.519 0.237 0.000 1.034 325 W CA -1.169 56.314 57.345 0.230 0.000 1.226 325 W CB 1.091 30.751 29.460 0.333 0.000 1.379 325 W HN -0.052 nan 8.180 nan 0.000 0.466 326 K N 2.734 123.265 120.400 0.218 0.000 2.436 326 K HA -0.071 4.079 4.320 -0.283 0.000 0.275 326 K C -0.283 176.305 176.600 -0.019 0.000 0.999 326 K CA -0.240 56.096 56.287 0.082 0.000 0.980 326 K CB 0.499 32.984 32.500 -0.025 0.000 0.919 326 K HN 0.361 nan 8.250 nan 0.000 0.484 327 Y N 2.824 122.960 120.300 -0.273 0.000 2.620 327 Y HA -0.057 4.538 4.550 0.075 0.000 0.330 327 Y C -0.199 175.339 175.900 -0.603 0.000 1.186 327 Y CA 0.402 58.077 58.100 -0.709 0.000 1.467 327 Y CB 0.446 38.649 38.460 -0.428 0.000 1.262 327 Y HN 0.395 nan 8.280 nan 0.000 0.550 328 R N 4.906 124.554 120.500 -1.421 0.000 2.393 328 R HA 0.228 4.398 4.340 -0.283 0.000 0.315 328 R C -0.364 175.310 176.300 -1.043 0.000 0.952 328 R CA -1.028 54.565 56.100 -0.846 0.000 0.842 328 R CB 1.281 31.373 30.300 -0.347 0.000 1.163 328 R HN 0.629 nan 8.270 nan 0.000 0.450 329 E N 2.881 122.651 120.200 -0.717 0.000 2.442 329 E HA -0.028 4.152 4.350 -0.283 0.000 0.260 329 E C -1.590 174.793 176.600 -0.361 0.000 1.148 329 E CA -1.657 54.448 56.400 -0.491 0.000 0.976 329 E CB 0.417 29.969 29.700 -0.248 0.000 0.967 329 E HN 0.312 nan 8.360 nan 0.000 0.454 330 P HA -0.208 nan 4.420 nan 0.000 0.215 330 P C 1.042 178.214 177.300 -0.213 0.000 1.157 330 P CA 2.221 65.201 63.100 -0.201 0.000 0.874 330 P CB 0.077 31.714 31.700 -0.104 0.000 0.790 331 K N -1.029 119.267 120.400 -0.173 0.000 2.442 331 K HA -0.127 4.023 4.320 -0.283 0.000 0.199 331 K C 0.657 177.164 176.600 -0.156 0.000 1.044 331 K CA 1.528 57.723 56.287 -0.152 0.000 0.941 331 K CB -0.551 31.872 32.500 -0.128 0.000 0.759 331 K HN 0.142 nan 8.250 nan 0.000 0.472 332 D N 0.806 121.090 120.400 -0.194 0.000 2.431 332 D HA 0.078 4.548 4.640 -0.283 0.000 0.213 332 D C 0.580 176.768 176.300 -0.185 0.000 1.130 332 D CA 0.049 53.946 54.000 -0.172 0.000 0.834 332 D CB 0.521 41.214 40.800 -0.179 0.000 0.985 332 D HN 0.292 nan 8.370 nan 0.000 0.504 333 R N 0.056 120.380 120.500 -0.293 0.000 2.427 333 R HA 0.202 4.372 4.340 -0.283 0.000 0.262 333 R C 0.406 176.583 176.300 -0.205 0.000 0.943 333 R CA -0.071 55.739 56.100 -0.483 0.000 1.081 333 R CB 0.550 30.189 30.300 -1.100 0.000 1.166 333 R HN -0.192 nan 8.270 nan 0.000 0.534 334 S N 2.138 117.774 115.700 -0.106 0.000 3.530 334 S HA 0.098 4.398 4.470 -0.283 0.000 0.279 334 S C -0.106 174.506 174.600 0.021 0.000 1.280 334 S CA 0.003 58.180 58.200 -0.039 0.000 0.946 334 S CB -0.011 63.156 63.200 -0.055 0.000 1.501 334 S HN 0.221 nan 8.310 nan 0.000 0.498 335 E N 0.000 120.252 120.200 0.087 0.000 2.725 335 E HA 0.000 4.180 4.350 -0.283 0.000 0.291 335 E CA 0.000 56.458 56.400 0.097 0.000 0.976 335 E CB 0.000 29.799 29.700 0.166 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440