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 3jpn_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 0.000 174.719 174.700 0.032 0.000 1.109 10 T CA 0.000 62.113 62.100 0.021 0.000 1.349 10 T CB 0.000 68.879 68.868 0.018 0.000 0.612 11 L N 2.090 123.331 121.223 0.031 0.000 2.083 11 L HA 0.378 4.490 4.340 -0.380 0.000 0.209 11 L C 0.675 177.586 176.870 0.069 0.000 1.083 11 L CA 1.757 56.622 54.840 0.042 0.000 0.752 11 L CB -0.413 41.664 42.059 0.030 0.000 0.899 11 L HN 0.360 nan 8.230 nan 0.000 0.433 12 N N -0.901 117.841 118.700 0.070 0.000 2.553 12 N HA 0.199 4.711 4.740 -0.380 0.000 0.298 12 N C 1.229 176.763 175.510 0.039 0.000 1.596 12 N CA 0.679 53.776 53.050 0.078 0.000 0.910 12 N CB 0.654 39.199 38.487 0.096 0.000 1.336 12 N HN 0.339 nan 8.380 nan 0.000 0.497 13 G N 0.655 109.480 108.800 0.041 0.000 2.440 13 G HA2 -0.243 3.489 3.960 -0.380 0.000 0.218 13 G HA3 -0.243 3.489 3.960 -0.380 0.000 0.218 13 G C 1.480 176.371 174.900 -0.014 0.000 1.154 13 G CA 1.228 46.339 45.100 0.018 0.000 0.767 13 G HN 0.385 nan 8.290 nan 0.000 0.552 14 G N 1.176 109.999 108.800 0.037 0.000 2.514 14 G HA2 -0.232 3.500 3.960 -0.380 0.000 0.217 14 G HA3 -0.232 3.500 3.960 -0.380 0.000 0.217 14 G C 1.786 176.367 174.900 -0.533 0.000 1.198 14 G CA 0.992 46.083 45.100 -0.016 0.000 0.780 14 G HN 0.443 nan 8.290 nan 0.000 0.565 15 I N 1.458 121.761 120.570 -0.445 0.000 2.179 15 I HA -0.202 3.740 4.170 -0.380 0.000 0.242 15 I C 3.258 179.205 176.117 -0.284 0.000 1.088 15 I CA 1.862 62.877 61.300 -0.476 0.000 1.357 15 I CB -0.675 37.220 38.000 -0.175 0.000 1.051 15 I HN 0.373 nan 8.210 nan 0.000 0.409 16 T N -2.203 112.261 114.554 -0.150 0.000 2.788 16 T HA -0.179 3.943 4.350 -0.380 0.000 0.268 16 T C 1.566 176.206 174.700 -0.100 0.000 1.044 16 T CA 1.426 63.472 62.100 -0.089 0.000 1.139 16 T CB -0.421 68.426 68.868 -0.036 0.000 0.867 16 T HN 0.195 nan 8.240 nan 0.000 0.454 17 D N 0.954 121.281 120.400 -0.122 0.000 2.117 17 D HA -0.056 4.357 4.640 -0.380 0.000 0.197 17 D C 2.014 178.233 176.300 -0.134 0.000 0.987 17 D CA 1.240 55.183 54.000 -0.095 0.000 0.829 17 D CB -0.451 40.306 40.800 -0.072 0.000 0.961 17 D HN 0.459 nan 8.370 nan 0.000 0.460 18 M N 0.090 119.541 119.600 -0.248 0.000 2.080 18 M HA -0.168 4.084 4.480 -0.380 0.000 0.260 18 M C 1.912 178.086 176.300 -0.210 0.000 1.068 18 M CA 1.343 56.490 55.300 -0.254 0.000 1.109 18 M CB -0.089 32.257 32.600 -0.424 0.000 1.342 18 M HN -0.020 nan 8.290 nan 0.000 0.405 19 L N -0.319 120.796 121.223 -0.181 0.000 2.083 19 L HA -0.185 3.927 4.340 -0.380 0.000 0.209 19 L C 2.365 179.167 176.870 -0.113 0.000 1.083 19 L CA 1.637 56.396 54.840 -0.135 0.000 0.752 19 L CB -1.099 40.953 42.059 -0.013 0.000 0.899 19 L HN 0.359 nan 8.230 nan 0.000 0.433 20 T N -1.113 113.405 114.554 -0.060 0.000 2.777 20 T HA -0.213 3.910 4.350 -0.380 0.000 0.266 20 T C 1.800 176.502 174.700 0.004 0.000 1.040 20 T CA 1.238 63.337 62.100 -0.001 0.000 1.141 20 T CB -0.092 68.784 68.868 0.013 0.000 0.868 20 T HN 0.338 nan 8.240 nan 0.000 0.444 21 E N 0.459 120.635 120.200 -0.041 0.000 2.077 21 E HA -0.074 4.048 4.350 -0.380 0.000 0.193 21 E C 2.121 178.699 176.600 -0.037 0.000 0.989 21 E CA 0.767 57.156 56.400 -0.018 0.000 0.800 21 E CB -0.142 29.532 29.700 -0.043 0.000 0.746 21 E HN 0.427 nan 8.360 nan 0.000 0.452 22 L N 0.078 121.179 121.223 -0.203 0.000 2.093 22 L HA -0.155 3.957 4.340 -0.380 0.000 0.208 22 L C 2.579 179.342 176.870 -0.178 0.000 1.085 22 L CA 0.942 55.551 54.840 -0.385 0.000 0.755 22 L CB -0.403 41.031 42.059 -1.042 0.000 0.904 22 L HN 0.176 nan 8.230 nan 0.000 0.435 23 A N 0.317 123.104 122.820 -0.054 0.000 1.877 23 A HA -0.216 3.876 4.320 -0.380 0.000 0.216 23 A C 2.047 179.869 177.584 0.395 0.000 1.186 23 A CA 1.895 54.119 52.037 0.312 0.000 0.620 23 A CB -0.580 18.577 19.000 0.263 0.000 0.822 23 A HN 0.423 nan 8.150 nan 0.000 0.443 24 N N -0.948 117.905 118.700 0.255 0.000 2.166 24 N HA -0.151 4.361 4.740 -0.380 0.000 0.186 24 N C 1.444 177.041 175.510 0.145 0.000 1.019 24 N CA 1.572 54.728 53.050 0.178 0.000 0.856 24 N CB -0.625 37.943 38.487 0.135 0.000 0.993 24 N HN 0.602 nan 8.380 nan 0.000 0.426 25 F N 2.406 122.379 119.950 0.039 0.000 2.102 25 F HA -0.114 4.184 4.527 -0.381 0.000 0.298 25 F C 2.157 177.989 175.800 0.053 0.000 1.105 25 F CA 1.268 59.286 58.000 0.030 0.000 1.239 25 F CB 0.050 39.053 39.000 0.006 0.000 0.991 25 F HN -0.115 nan 8.300 nan 0.000 0.474 26 E N 0.820 121.113 120.200 0.155 0.000 2.077 26 E HA -0.241 3.882 4.350 -0.380 0.000 0.193 26 E C 2.142 178.711 176.600 -0.052 0.000 0.989 26 E CA 1.266 57.709 56.400 0.071 0.000 0.800 26 E CB -0.503 29.397 29.700 0.334 0.000 0.746 26 E HN 0.500 nan 8.360 nan 0.000 0.452 27 K N 0.499 120.876 120.400 -0.039 0.000 2.007 27 K HA -0.101 3.992 4.320 -0.380 0.000 0.206 27 K C 1.772 178.240 176.600 -0.220 0.000 1.047 27 K CA 1.202 57.354 56.287 -0.225 0.000 0.937 27 K CB 0.089 32.232 32.500 -0.594 0.000 0.718 27 K HN -0.018 nan 8.250 nan 0.000 0.438 28 N N 0.342 118.929 118.700 -0.189 0.000 2.109 28 N HA -0.114 4.398 4.740 -0.380 0.000 0.188 28 N C 1.956 177.351 175.510 -0.192 0.000 1.034 28 N CA 1.351 54.307 53.050 -0.158 0.000 0.846 28 N CB -0.368 38.067 38.487 -0.088 0.000 1.010 28 N HN 0.030 nan 8.380 nan 0.000 0.425 29 V N 0.781 120.504 119.914 -0.318 0.000 2.300 29 V HA -0.020 3.872 4.120 -0.380 0.000 0.241 29 V C 2.104 177.962 176.094 -0.393 0.000 1.034 29 V CA 1.362 63.423 62.300 -0.397 0.000 1.021 29 V CB -0.656 30.764 31.823 -0.670 0.000 0.662 29 V HN 0.210 nan 8.190 nan 0.000 0.458 30 S N -1.123 114.258 115.700 -0.532 0.000 2.453 30 S HA -0.095 4.148 4.470 -0.380 0.000 0.231 30 S C 0.814 175.323 174.600 -0.152 0.000 1.005 30 S CA 0.299 58.326 58.200 -0.289 0.000 0.949 30 S CB -0.266 62.799 63.200 -0.225 0.000 0.774 30 S HN 0.682 nan 8.310 nan 0.000 0.510 31 Q N -0.635 119.069 119.800 -0.160 0.000 2.463 31 Q HA -0.210 3.903 4.340 -0.380 0.000 0.299 31 Q C -0.248 175.711 176.000 -0.067 0.000 1.353 31 Q CA 0.472 56.208 55.803 -0.112 0.000 0.828 31 Q CB -1.829 26.852 28.738 -0.095 0.000 1.157 31 Q HN 0.543 nan 8.270 nan 0.000 0.436 32 A N 0.487 123.283 122.820 -0.040 0.000 2.786 32 A HA 0.426 4.518 4.320 -0.380 0.000 0.346 32 A C 0.676 178.284 177.584 0.041 0.000 1.265 32 A CA -0.380 51.669 52.037 0.020 0.000 0.858 32 A CB 0.225 19.266 19.000 0.068 0.000 1.118 32 A HN 0.388 nan 8.150 nan 0.000 0.482 33 I N 1.176 121.716 120.570 -0.049 0.000 2.194 33 I HA -0.269 3.674 4.170 -0.380 0.000 0.246 33 I C 2.044 178.154 176.117 -0.013 0.000 1.093 33 I CA 1.989 63.261 61.300 -0.047 0.000 1.355 33 I CB -0.153 37.723 38.000 -0.207 0.000 1.046 33 I HN 0.715 nan 8.210 nan 0.000 0.413 34 H N 0.463 119.599 119.070 0.110 0.000 2.423 34 H HA -0.053 4.274 4.556 -0.381 0.000 0.297 34 H C 2.143 177.496 175.328 0.040 0.000 1.075 34 H CA 1.194 57.280 56.048 0.063 0.000 1.342 34 H CB -0.189 29.590 29.762 0.029 0.000 1.395 34 H HN 0.433 nan 8.280 nan 0.000 0.530 35 K N 0.251 120.748 120.400 0.162 0.000 2.116 35 K HA -0.120 3.972 4.320 -0.380 0.000 0.203 35 K C 2.107 178.810 176.600 0.172 0.000 1.052 35 K CA 0.643 56.983 56.287 0.088 0.000 0.952 35 K CB -0.133 32.459 32.500 0.153 0.000 0.729 35 K HN 0.191 nan 8.250 nan 0.000 0.446 36 Y N 2.740 123.116 120.300 0.126 0.000 2.097 36 Y HA -0.246 4.077 4.550 -0.378 0.000 0.282 36 Y C 1.711 177.689 175.900 0.129 0.000 1.152 36 Y CA 1.584 59.778 58.100 0.156 0.000 1.136 36 Y CB -0.456 38.045 38.460 0.069 0.000 0.975 36 Y HN 0.049 nan 8.280 nan 0.000 0.498 37 N N 0.559 119.150 118.700 -0.182 0.000 2.244 37 N HA -0.118 4.394 4.740 -0.380 0.000 0.183 37 N C 1.965 177.388 175.510 -0.146 0.000 1.016 37 N CA 1.241 54.127 53.050 -0.274 0.000 0.866 37 N CB -0.519 37.918 38.487 -0.083 0.000 0.980 37 N HN 0.564 nan 8.380 nan 0.000 0.430 38 A N 0.373 123.134 122.820 -0.099 0.000 1.898 38 A HA -0.134 3.958 4.320 -0.380 0.000 0.216 38 A C 1.840 179.337 177.584 -0.145 0.000 1.181 38 A CA 0.994 52.946 52.037 -0.143 0.000 0.620 38 A CB -0.787 18.082 19.000 -0.218 0.000 0.819 38 A HN 0.214 nan 8.150 nan 0.000 0.442 39 Y N -0.090 120.185 120.300 -0.041 0.000 2.200 39 Y HA -0.114 4.208 4.550 -0.381 0.000 0.290 39 Y C 2.654 178.505 175.900 -0.082 0.000 1.137 39 Y CA 1.404 59.482 58.100 -0.038 0.000 1.163 39 Y CB -0.367 38.099 38.460 0.009 0.000 0.988 39 Y HN 0.217 nan 8.280 nan 0.000 0.518 40 R N 0.181 120.671 120.500 -0.016 0.000 2.081 40 R HA -0.191 3.921 4.340 -0.380 0.000 0.235 40 R C 2.316 178.585 176.300 -0.051 0.000 1.131 40 R CA 1.631 57.674 56.100 -0.095 0.000 0.960 40 R CB -0.285 29.838 30.300 -0.295 0.000 0.856 40 R HN 0.294 nan 8.270 nan 0.000 0.436 41 K N 0.612 120.977 120.400 -0.058 0.000 2.057 41 K HA -0.120 3.972 4.320 -0.380 0.000 0.207 41 K C 2.044 178.636 176.600 -0.013 0.000 1.049 41 K CA 1.468 57.737 56.287 -0.030 0.000 0.931 41 K CB -0.107 32.373 32.500 -0.034 0.000 0.714 41 K HN 0.126 nan 8.250 nan 0.000 0.440 42 A N 1.113 123.929 122.820 -0.007 0.000 1.902 42 A HA -0.104 3.988 4.320 -0.380 0.000 0.217 42 A C 2.358 179.947 177.584 0.008 0.000 1.181 42 A CA 1.902 53.940 52.037 0.001 0.000 0.623 42 A CB -0.878 18.136 19.000 0.024 0.000 0.818 42 A HN 0.513 nan 8.150 nan 0.000 0.443 43 A N -0.841 121.992 122.820 0.021 0.000 1.877 43 A HA -0.128 3.964 4.320 -0.380 0.000 0.216 43 A C 2.502 180.091 177.584 0.007 0.000 1.186 43 A CA 2.273 54.315 52.037 0.009 0.000 0.620 43 A CB -1.082 17.924 19.000 0.010 0.000 0.822 43 A HN 0.564 nan 8.150 nan 0.000 0.443 44 S N -0.963 114.742 115.700 0.008 0.000 2.353 44 S HA -0.151 4.091 4.470 -0.380 0.000 0.222 44 S C 1.963 176.576 174.600 0.021 0.000 1.035 44 S CA 1.704 59.913 58.200 0.015 0.000 1.025 44 S CB -0.589 62.621 63.200 0.017 0.000 0.902 44 S HN 0.494 nan 8.310 nan 0.000 0.440 45 V N 1.402 121.324 119.914 0.013 0.000 2.490 45 V HA -0.073 3.819 4.120 -0.380 0.000 0.250 45 V C 1.992 178.101 176.094 0.024 0.000 1.061 45 V CA 1.889 64.198 62.300 0.015 0.000 1.064 45 V CB -0.417 31.404 31.823 -0.004 0.000 0.670 45 V HN 0.599 nan 8.190 nan 0.000 0.461 46 I N 0.051 120.626 120.570 0.009 0.000 2.406 46 I HA -0.081 3.861 4.170 -0.380 0.000 0.249 46 I C 2.588 178.753 176.117 0.081 0.000 1.122 46 I CA 1.173 62.484 61.300 0.020 0.000 1.431 46 I CB -0.537 37.455 38.000 -0.014 0.000 1.087 46 I HN 0.350 nan 8.210 nan 0.000 0.424 47 A N 0.452 123.302 122.820 0.050 0.000 2.070 47 A HA -0.224 3.868 4.320 -0.380 0.000 0.220 47 A C 2.307 179.923 177.584 0.052 0.000 1.159 47 A CA 1.485 53.550 52.037 0.046 0.000 0.656 47 A CB -0.382 18.633 19.000 0.024 0.000 0.800 47 A HN 0.344 nan 8.150 nan 0.000 0.453 48 K N -1.960 118.479 120.400 0.064 0.000 2.379 48 K HA 0.003 4.095 4.320 -0.380 0.000 0.194 48 K C -0.195 176.455 176.600 0.084 0.000 1.031 48 K CA -0.348 55.969 56.287 0.050 0.000 1.037 48 K CB -0.068 32.455 32.500 0.039 0.000 0.824 48 K HN 0.361 nan 8.250 nan 0.000 0.516 49 Y N 3.324 123.611 120.300 -0.022 0.000 2.569 49 Y HA 0.043 4.363 4.550 -0.383 0.000 0.332 49 Y C -1.896 173.965 175.900 -0.064 0.000 1.120 49 Y CA -2.343 55.744 58.100 -0.021 0.000 1.416 49 Y CB 0.995 39.469 38.460 0.024 0.000 1.210 49 Y HN 0.091 nan 8.280 nan 0.000 0.528 50 P HA -0.008 nan 4.420 nan 0.000 0.256 50 P C -0.846 176.007 177.300 -0.745 0.000 1.335 50 P CA 0.927 63.708 63.100 -0.532 0.000 0.808 50 P CB 0.119 31.500 31.700 -0.532 0.000 1.305 51 H N -0.451 118.311 119.070 -0.513 0.000 2.768 51 H HA 0.292 4.622 4.556 -0.377 0.000 0.371 51 H C -0.212 175.107 175.328 -0.015 0.000 1.151 51 H CA -0.882 54.980 56.048 -0.310 0.000 1.165 51 H CB 2.198 31.693 29.762 -0.444 0.000 1.722 51 H HN -0.096 nan 8.280 nan 0.000 0.543 52 K N 3.209 123.711 120.400 0.170 0.000 2.315 52 K HA 0.188 4.280 4.320 -0.380 0.000 0.291 52 K C 0.053 176.778 176.600 0.208 0.000 1.074 52 K CA -0.331 56.053 56.287 0.162 0.000 0.936 52 K CB -0.128 32.434 32.500 0.105 0.000 1.049 52 K HN 0.447 nan 8.250 nan 0.000 0.471 53 I N 5.108 125.831 120.570 0.255 0.000 2.826 53 I HA -0.181 3.762 4.170 -0.380 0.000 0.295 53 I C 1.121 177.321 176.117 0.138 0.000 1.213 53 I CA 0.835 62.264 61.300 0.216 0.000 1.436 53 I CB 0.499 38.585 38.000 0.143 0.000 1.348 53 I HN 0.689 nan 8.210 nan 0.000 0.570 54 K N 3.565 124.030 120.400 0.109 0.000 2.370 54 K HA 0.128 4.220 4.320 -0.380 0.000 0.194 54 K C 0.147 176.782 176.600 0.058 0.000 1.070 54 K CA 0.229 56.560 56.287 0.073 0.000 0.998 54 K CB 0.480 33.013 32.500 0.054 0.000 0.911 54 K HN 0.779 nan 8.250 nan 0.000 0.533 55 S N -1.988 113.744 115.700 0.053 0.000 2.565 55 S HA 0.359 4.601 4.470 -0.380 0.000 0.269 55 S C 0.827 175.444 174.600 0.029 0.000 1.153 55 S CA -0.570 57.654 58.200 0.040 0.000 0.835 55 S CB 1.311 64.527 63.200 0.027 0.000 1.122 55 S HN 0.065 nan 8.310 nan 0.000 0.462 56 G N 0.808 109.625 108.800 0.030 0.000 2.432 56 G HA2 0.080 3.813 3.960 -0.380 0.000 0.219 56 G HA3 0.080 3.813 3.960 -0.380 0.000 0.219 56 G C 1.442 176.342 174.900 -0.000 0.000 1.135 56 G CA 0.990 46.101 45.100 0.019 0.000 0.767 56 G HN 1.308 nan 8.290 nan 0.000 0.550 57 A N 0.798 123.620 122.820 0.004 0.000 1.877 57 A HA -0.075 4.017 4.320 -0.380 0.000 0.216 57 A C 2.147 179.723 177.584 -0.013 0.000 1.186 57 A CA 2.025 54.061 52.037 -0.002 0.000 0.620 57 A CB -0.511 18.492 19.000 0.004 0.000 0.822 57 A HN 0.472 nan 8.150 nan 0.000 0.443 58 E N -0.212 119.982 120.200 -0.009 0.000 2.110 58 E HA -0.146 3.976 4.350 -0.380 0.000 0.193 58 E C 2.082 178.625 176.600 -0.095 0.000 0.988 58 E CA 1.067 57.457 56.400 -0.018 0.000 0.804 58 E CB -0.236 29.478 29.700 0.023 0.000 0.745 58 E HN 0.549 nan 8.360 nan 0.000 0.458 59 A N 1.249 124.007 122.820 -0.102 0.000 1.929 59 A HA -0.146 3.946 4.320 -0.380 0.000 0.216 59 A C 2.077 179.587 177.584 -0.123 0.000 1.176 59 A CA 1.370 53.310 52.037 -0.162 0.000 0.628 59 A CB -0.372 18.569 19.000 -0.099 0.000 0.816 59 A HN 0.159 nan 8.150 nan 0.000 0.444 60 K N 0.088 120.447 120.400 -0.067 0.000 2.360 60 K HA -0.105 3.987 4.320 -0.380 0.000 0.201 60 K C 1.654 178.226 176.600 -0.048 0.000 1.046 60 K CA 1.140 57.399 56.287 -0.047 0.000 0.945 60 K CB -0.106 32.379 32.500 -0.024 0.000 0.750 60 K HN 0.455 nan 8.250 nan 0.000 0.464 61 K N 0.321 120.685 120.400 -0.059 0.000 2.148 61 K HA -0.026 4.067 4.320 -0.380 0.000 0.204 61 K C 0.451 177.023 176.600 -0.046 0.000 1.050 61 K CA 0.494 56.758 56.287 -0.039 0.000 0.942 61 K CB -0.047 32.438 32.500 -0.025 0.000 0.724 61 K HN 0.151 nan 8.250 nan 0.000 0.446 62 L N 3.521 124.687 121.223 -0.094 0.000 2.416 62 L HA 0.121 4.233 4.340 -0.380 0.000 0.272 62 L C -2.054 174.788 176.870 -0.046 0.000 1.161 62 L CA -1.985 52.806 54.840 -0.081 0.000 0.845 62 L CB 0.053 42.020 42.059 -0.153 0.000 1.119 62 L HN -0.048 nan 8.230 nan 0.000 0.464 63 P HA 0.106 nan 4.420 nan 0.000 0.276 63 P C 0.602 177.892 177.300 -0.016 0.000 1.253 63 P CA 0.417 63.511 63.100 -0.011 0.000 0.766 63 P CB 1.385 33.089 31.700 0.006 0.000 0.845 64 G N 2.096 110.882 108.800 -0.022 0.000 2.316 64 G HA2 -0.158 3.575 3.960 -0.380 0.000 0.203 64 G HA3 -0.158 3.575 3.960 -0.380 0.000 0.203 64 G C -0.314 174.563 174.900 -0.039 0.000 0.999 64 G CA -0.314 44.769 45.100 -0.028 0.000 0.649 64 G HN 0.502 nan 8.290 nan 0.000 0.489 65 V N 1.913 121.803 119.914 -0.039 0.000 2.370 65 V HA 0.749 4.641 4.120 -0.380 0.000 0.279 65 V C 1.010 177.083 176.094 -0.034 0.000 1.029 65 V CA 0.351 62.628 62.300 -0.038 0.000 0.870 65 V CB 1.010 32.803 31.823 -0.049 0.000 0.984 65 V HN 0.714 nan 8.190 nan 0.000 0.451 66 G N 2.834 111.615 108.800 -0.031 0.000 2.971 66 G HA2 0.397 4.129 3.960 -0.380 0.000 0.235 66 G HA3 0.397 4.129 3.960 -0.380 0.000 0.235 66 G C 0.883 175.775 174.900 -0.013 0.000 1.351 66 G CA 0.355 45.440 45.100 -0.025 0.000 1.039 66 G HN 0.511 nan 8.290 nan 0.000 0.563 67 T N 0.790 115.339 114.554 -0.008 0.000 2.708 67 T HA -0.090 4.032 4.350 -0.380 0.000 0.266 67 T C 2.416 177.123 174.700 0.012 0.000 1.037 67 T CA 1.262 63.363 62.100 0.002 0.000 1.146 67 T CB -0.129 68.740 68.868 0.002 0.000 0.865 67 T HN 0.219 nan 8.240 nan 0.000 0.435 68 K N 1.085 121.492 120.400 0.012 0.000 2.032 68 K HA 0.055 4.148 4.320 -0.380 0.000 0.209 68 K C 2.240 178.874 176.600 0.056 0.000 1.048 68 K CA 1.169 57.476 56.287 0.032 0.000 0.927 68 K CB -0.771 31.745 32.500 0.026 0.000 0.712 68 K HN 0.402 nan 8.250 nan 0.000 0.441 69 I N 0.803 121.403 120.570 0.049 0.000 2.546 69 I HA -0.204 3.738 4.170 -0.380 0.000 0.255 69 I C 2.348 178.496 176.117 0.052 0.000 1.163 69 I CA 0.705 62.053 61.300 0.080 0.000 1.457 69 I CB -0.300 37.740 38.000 0.066 0.000 1.092 69 I HN 0.040 nan 8.210 nan 0.000 0.434 70 A N 0.812 123.650 122.820 0.029 0.000 1.858 70 A HA -0.236 3.856 4.320 -0.380 0.000 0.216 70 A C 2.206 179.812 177.584 0.036 0.000 1.190 70 A CA 1.708 53.758 52.037 0.022 0.000 0.617 70 A CB -0.594 18.412 19.000 0.010 0.000 0.827 70 A HN 0.399 nan 8.150 nan 0.000 0.443 71 E N -0.194 120.028 120.200 0.038 0.000 2.058 71 E HA -0.220 3.902 4.350 -0.380 0.000 0.194 71 E C 2.092 178.727 176.600 0.058 0.000 0.997 71 E CA 1.531 57.956 56.400 0.043 0.000 0.801 71 E CB -0.181 29.542 29.700 0.039 0.000 0.746 71 E HN 0.577 nan 8.360 nan 0.000 0.450 72 K N 0.377 120.818 120.400 0.068 0.000 2.097 72 K HA -0.127 3.965 4.320 -0.380 0.000 0.206 72 K C 2.118 178.783 176.600 0.108 0.000 1.049 72 K CA 0.975 57.311 56.287 0.082 0.000 0.933 72 K CB -0.094 32.455 32.500 0.081 0.000 0.717 72 K HN 0.173 nan 8.250 nan 0.000 0.442 73 I N 1.211 121.836 120.570 0.093 0.000 2.315 73 I HA -0.246 3.696 4.170 -0.380 0.000 0.248 73 I C 1.680 177.883 176.117 0.143 0.000 1.117 73 I CA 1.040 62.413 61.300 0.121 0.000 1.404 73 I CB -0.221 37.821 38.000 0.070 0.000 1.071 73 I HN 0.144 nan 8.210 nan 0.000 0.419 74 D N 0.626 121.081 120.400 0.091 0.000 2.117 74 D HA -0.216 4.196 4.640 -0.380 0.000 0.198 74 D C 1.983 178.324 176.300 0.068 0.000 0.982 74 D CA 1.176 55.218 54.000 0.069 0.000 0.828 74 D CB -0.143 40.683 40.800 0.044 0.000 0.967 74 D HN 0.391 nan 8.370 nan 0.000 0.464 75 E N -0.297 119.950 120.200 0.077 0.000 2.038 75 E HA -0.199 3.923 4.350 -0.380 0.000 0.195 75 E C 2.078 178.719 176.600 0.069 0.000 1.000 75 E CA 0.685 57.123 56.400 0.062 0.000 0.803 75 E CB -0.216 29.525 29.700 0.068 0.000 0.750 75 E HN 0.166 nan 8.360 nan 0.000 0.448 76 F N 1.216 121.167 119.950 0.003 0.000 2.126 76 F HA -0.175 4.126 4.527 -0.378 0.000 0.299 76 F C 1.951 177.754 175.800 0.006 0.000 1.096 76 F CA 1.347 59.349 58.000 0.002 0.000 1.255 76 F CB -0.139 38.863 39.000 0.003 0.000 0.997 76 F HN 0.023 nan 8.300 nan 0.000 0.479 77 L N -0.487 120.768 121.223 0.055 0.000 2.083 77 L HA -0.184 3.929 4.340 -0.380 0.000 0.209 77 L C 2.705 179.517 176.870 -0.097 0.000 1.083 77 L CA 1.071 55.899 54.840 -0.021 0.000 0.752 77 L CB -1.050 41.051 42.059 0.070 0.000 0.899 77 L HN 0.260 nan 8.230 nan 0.000 0.433 78 A N -0.107 122.671 122.820 -0.069 0.000 1.874 78 A HA -0.152 3.940 4.320 -0.380 0.000 0.214 78 A C 2.337 179.857 177.584 -0.106 0.000 1.189 78 A CA 2.014 54.011 52.037 -0.066 0.000 0.615 78 A CB -0.667 18.315 19.000 -0.031 0.000 0.830 78 A HN 0.464 nan 8.150 nan 0.000 0.443 79 T N -5.434 109.037 114.554 -0.138 0.000 3.014 79 T HA 0.426 4.549 4.350 -0.380 0.000 0.250 79 T C 1.370 175.926 174.700 -0.240 0.000 1.060 79 T CA 1.147 63.160 62.100 -0.145 0.000 1.040 79 T CB 0.418 69.233 68.868 -0.088 0.000 0.971 79 T HN 1.735 nan 8.240 nan 0.000 0.497 80 G N 2.099 110.615 108.800 -0.475 0.000 2.141 80 G HA2 -0.195 3.537 3.960 -0.380 0.000 0.242 80 G HA3 -0.195 3.537 3.960 -0.380 0.000 0.242 80 G C -0.106 174.458 174.900 -0.560 0.000 0.982 80 G CA 0.433 45.106 45.100 -0.712 0.000 0.662 80 G HN 1.015 nan 8.290 nan 0.000 0.527 81 K N -2.074 118.155 120.400 -0.286 0.000 2.614 81 K HA 0.816 4.908 4.320 -0.380 0.000 0.293 81 K C -1.944 174.759 176.600 0.172 0.000 1.045 81 K CA -1.320 55.026 56.287 0.098 0.000 0.880 81 K CB 1.159 33.681 32.500 0.037 0.000 1.552 81 K HN 0.629 nan 8.250 nan 0.000 0.404 82 L N 1.506 122.821 121.223 0.153 0.000 2.406 82 L HA 0.486 4.598 4.340 -0.380 0.000 0.272 82 L C 0.668 177.555 176.870 0.028 0.000 0.980 82 L CA -0.296 54.599 54.840 0.092 0.000 0.831 82 L CB 1.855 43.962 42.059 0.080 0.000 1.253 82 L HN 0.759 nan 8.230 nan 0.000 0.406 83 R N 2.096 122.604 120.500 0.013 0.000 2.096 83 R HA -0.147 3.965 4.340 -0.380 0.000 0.235 83 R C 1.687 177.968 176.300 -0.032 0.000 1.127 83 R CA 1.749 57.845 56.100 -0.007 0.000 0.968 83 R CB -0.071 30.226 30.300 -0.004 0.000 0.861 83 R HN 0.609 nan 8.270 nan 0.000 0.440 84 K N 1.111 121.485 120.400 -0.044 0.000 2.063 84 K HA -0.162 3.930 4.320 -0.380 0.000 0.208 84 K C 1.932 178.442 176.600 -0.151 0.000 1.048 84 K CA 1.358 57.589 56.287 -0.093 0.000 0.928 84 K CB -0.059 32.384 32.500 -0.095 0.000 0.713 84 K HN 0.151 nan 8.250 nan 0.000 0.442 85 L N 0.751 121.899 121.223 -0.125 0.000 2.109 85 L HA -0.128 3.984 4.340 -0.380 0.000 0.207 85 L C 2.555 179.375 176.870 -0.083 0.000 1.086 85 L CA 0.855 55.614 54.840 -0.135 0.000 0.760 85 L CB -0.382 41.625 42.059 -0.088 0.000 0.910 85 L HN 0.245 nan 8.230 nan 0.000 0.437 86 E N 0.776 120.949 120.200 -0.045 0.000 2.070 86 E HA -0.259 3.863 4.350 -0.380 0.000 0.197 86 E C 2.105 178.687 176.600 -0.031 0.000 1.004 86 E CA 1.470 57.856 56.400 -0.024 0.000 0.805 86 E CB -0.095 29.597 29.700 -0.012 0.000 0.744 86 E HN 0.504 nan 8.360 nan 0.000 0.451 87 K N 0.084 120.456 120.400 -0.046 0.000 2.217 87 K HA 0.002 4.095 4.320 -0.380 0.000 0.202 87 K C 2.287 178.858 176.600 -0.048 0.000 1.051 87 K CA 0.558 56.822 56.287 -0.040 0.000 0.952 87 K CB -0.001 32.475 32.500 -0.040 0.000 0.736 87 K HN 0.129 nan 8.250 nan 0.000 0.453 88 I N 0.991 121.500 120.570 -0.101 0.000 2.353 88 I HA -0.227 3.716 4.170 -0.380 0.000 0.248 88 I C 2.252 178.364 176.117 -0.008 0.000 1.119 88 I CA 1.111 62.348 61.300 -0.104 0.000 1.417 88 I CB -0.132 37.685 38.000 -0.306 0.000 1.078 88 I HN 0.118 nan 8.210 nan 0.000 0.421 89 R N 0.531 121.022 120.500 -0.013 0.000 2.115 89 R HA -0.157 3.955 4.340 -0.380 0.000 0.230 89 R C 2.105 178.417 176.300 0.019 0.000 1.111 89 R CA 1.093 57.202 56.100 0.015 0.000 0.976 89 R CB -0.280 30.025 30.300 0.009 0.000 0.870 89 R HN 0.516 nan 8.270 nan 0.000 0.445 90 Q N 0.518 120.324 119.800 0.009 0.000 2.311 90 Q HA -0.062 4.051 4.340 -0.380 0.000 0.203 90 Q C -0.051 175.962 176.000 0.021 0.000 0.954 90 Q CA 0.388 56.198 55.803 0.011 0.000 0.885 90 Q CB 0.036 28.777 28.738 0.005 0.000 0.963 90 Q HN 0.207 nan 8.270 nan 0.000 0.471 91 D N 0.934 121.353 120.400 0.033 0.000 2.339 91 D HA -0.040 4.373 4.640 -0.380 0.000 0.256 91 D C 0.285 176.619 176.300 0.056 0.000 1.214 91 D CA -0.032 53.997 54.000 0.050 0.000 0.877 91 D CB 0.748 41.593 40.800 0.075 0.000 1.111 91 D HN -0.037 nan 8.370 nan 0.000 0.478 92 D N 2.251 122.677 120.400 0.044 0.000 2.084 92 D HA -0.141 4.271 4.640 -0.380 0.000 0.194 92 D C 1.723 178.056 176.300 0.056 0.000 0.990 92 D CA 1.232 55.257 54.000 0.040 0.000 0.826 92 D CB -0.207 40.610 40.800 0.027 0.000 0.971 92 D HN 0.459 nan 8.370 nan 0.000 0.453 93 T N 0.819 115.408 114.554 0.058 0.000 2.684 93 T HA -0.124 3.999 4.350 -0.380 0.000 0.267 93 T C 2.250 176.999 174.700 0.081 0.000 1.036 93 T CA 1.562 63.699 62.100 0.063 0.000 1.148 93 T CB -0.312 68.588 68.868 0.055 0.000 0.863 93 T HN 0.031 nan 8.240 nan 0.000 0.436 94 S N 1.295 117.060 115.700 0.108 0.000 2.368 94 S HA -0.098 4.144 4.470 -0.380 0.000 0.225 94 S C 2.519 177.205 174.600 0.143 0.000 1.030 94 S CA 1.148 59.439 58.200 0.152 0.000 0.999 94 S CB -0.400 62.959 63.200 0.265 0.000 0.844 94 S HN 0.443 nan 8.310 nan 0.000 0.459 95 S N 1.575 117.347 115.700 0.120 0.000 2.356 95 S HA -0.065 4.177 4.470 -0.380 0.000 0.223 95 S C 2.232 176.915 174.600 0.138 0.000 1.032 95 S CA 1.219 59.487 58.200 0.113 0.000 1.005 95 S CB -0.392 62.850 63.200 0.070 0.000 0.867 95 S HN 0.479 nan 8.310 nan 0.000 0.449 96 S N 1.473 117.244 115.700 0.119 0.000 2.368 96 S HA 0.044 4.286 4.470 -0.380 0.000 0.225 96 S C 1.810 176.513 174.600 0.172 0.000 1.030 96 S CA 0.916 59.208 58.200 0.154 0.000 0.999 96 S CB -0.389 62.874 63.200 0.105 0.000 0.844 96 S HN 0.396 nan 8.310 nan 0.000 0.459 97 I N 1.991 122.631 120.570 0.116 0.000 2.226 97 I HA -0.200 3.743 4.170 -0.380 0.000 0.245 97 I C 2.276 178.439 176.117 0.077 0.000 1.100 97 I CA 0.907 62.254 61.300 0.078 0.000 1.374 97 I CB -0.428 37.593 38.000 0.034 0.000 1.057 97 I HN 0.269 nan 8.210 nan 0.000 0.413 98 N N 0.733 119.499 118.700 0.110 0.000 2.120 98 N HA -0.208 4.304 4.740 -0.380 0.000 0.188 98 N C 1.827 177.422 175.510 0.143 0.000 1.024 98 N CA 1.391 54.510 53.050 0.114 0.000 0.852 98 N CB -0.386 38.190 38.487 0.148 0.000 1.003 98 N HN 0.250 nan 8.380 nan 0.000 0.424 99 F N 2.168 122.149 119.950 0.053 0.000 2.046 99 F HA -0.094 4.205 4.527 -0.379 0.000 0.297 99 F C 2.190 178.012 175.800 0.037 0.000 1.123 99 F CA 1.182 59.213 58.000 0.052 0.000 1.199 99 F CB -0.721 38.288 39.000 0.016 0.000 0.972 99 F HN -0.072 nan 8.300 nan 0.000 0.474 100 L N 0.184 121.266 121.223 -0.235 0.000 2.127 100 L HA -0.247 3.866 4.340 -0.380 0.000 0.211 100 L C 2.412 179.156 176.870 -0.211 0.000 1.089 100 L CA 1.888 56.527 54.840 -0.334 0.000 0.757 100 L CB -1.362 40.664 42.059 -0.056 0.000 0.899 100 L HN 0.387 nan 8.230 nan 0.000 0.434 101 T N -3.385 111.111 114.554 -0.095 0.000 3.098 101 T HA -0.126 3.996 4.350 -0.380 0.000 0.266 101 T C 1.774 176.452 174.700 -0.037 0.000 1.145 101 T CA 0.502 62.571 62.100 -0.052 0.000 1.092 101 T CB -0.279 68.567 68.868 -0.036 0.000 0.908 101 T HN 0.316 nan 8.240 nan 0.000 0.526 102 R N 0.530 120.996 120.500 -0.057 0.000 2.276 102 R HA 0.191 4.303 4.340 -0.380 0.000 0.203 102 R C 0.089 176.482 176.300 0.154 0.000 1.017 102 R CA 0.025 56.163 56.100 0.064 0.000 1.010 102 R CB -0.044 30.346 30.300 0.150 0.000 0.900 102 R HN 0.316 nan 8.270 nan 0.000 0.469 103 V N 1.242 121.177 119.914 0.036 0.000 2.498 103 V HA 0.024 3.917 4.120 -0.380 0.000 0.279 103 V C 0.493 176.643 176.094 0.094 0.000 1.048 103 V CA -0.327 62.033 62.300 0.101 0.000 0.967 103 V CB 1.581 33.356 31.823 -0.080 0.000 0.988 103 V HN 0.096 nan 8.190 nan 0.000 0.473 104 S N 3.886 119.706 115.700 0.199 0.000 2.525 104 S HA 0.418 4.660 4.470 -0.380 0.000 0.285 104 S C 1.230 175.826 174.600 -0.006 0.000 1.283 104 S CA 0.770 59.090 58.200 0.200 0.000 1.072 104 S CB -0.123 63.330 63.200 0.421 0.000 0.867 104 S HN 1.624 nan 8.310 nan 0.000 0.492 105 G N 4.187 112.781 108.800 -0.343 0.000 2.238 105 G HA2 -0.183 3.549 3.960 -0.380 0.000 0.217 105 G HA3 -0.183 3.549 3.960 -0.380 0.000 0.217 105 G C 0.088 174.855 174.900 -0.221 0.000 0.996 105 G CA -0.050 44.661 45.100 -0.648 0.000 0.632 105 G HN 0.709 nan 8.290 nan 0.000 0.503 106 I N 2.366 122.881 120.570 -0.092 0.000 2.307 106 I HA 0.567 4.509 4.170 -0.380 0.000 0.289 106 I C 1.113 177.208 176.117 -0.037 0.000 1.021 106 I CA -0.136 61.163 61.300 -0.002 0.000 1.224 106 I CB 1.246 39.278 38.000 0.054 0.000 1.376 106 I HN 0.193 nan 8.210 nan 0.000 0.470 107 G N 6.194 114.963 108.800 -0.052 0.000 2.642 107 G HA2 0.414 4.146 3.960 -0.380 0.000 0.291 107 G HA3 0.414 4.146 3.960 -0.380 0.000 0.291 107 G C -2.158 172.702 174.900 -0.067 0.000 1.345 107 G CA -1.104 43.954 45.100 -0.070 0.000 1.043 107 G HN 0.308 nan 8.290 nan 0.000 0.528 108 P HA -0.125 nan 4.420 nan 0.000 0.216 108 P C 2.212 179.460 177.300 -0.085 0.000 1.153 108 P CA 1.922 64.968 63.100 -0.090 0.000 0.858 108 P CB 0.217 31.849 31.700 -0.115 0.000 0.789 109 S N -1.004 114.640 115.700 -0.094 0.000 2.345 109 S HA -0.128 4.115 4.470 -0.380 0.000 0.220 109 S C 2.015 176.526 174.600 -0.147 0.000 1.031 109 S CA 1.370 59.506 58.200 -0.107 0.000 0.996 109 S CB -1.115 62.023 63.200 -0.103 0.000 0.882 109 S HN 0.058 nan 8.310 nan 0.000 0.445 110 A N 1.324 124.042 122.820 -0.170 0.000 1.933 110 A HA 0.175 4.267 4.320 -0.380 0.000 0.218 110 A C 2.413 179.853 177.584 -0.240 0.000 1.175 110 A CA 1.901 53.749 52.037 -0.315 0.000 0.628 110 A CB -1.292 17.572 19.000 -0.226 0.000 0.814 110 A HN 0.738 nan 8.150 nan 0.000 0.444 111 A N -0.261 122.551 122.820 -0.015 0.000 1.877 111 A HA -0.165 3.927 4.320 -0.380 0.000 0.216 111 A C 2.262 179.881 177.584 0.059 0.000 1.186 111 A CA 1.738 53.840 52.037 0.109 0.000 0.620 111 A CB -0.494 18.536 19.000 0.050 0.000 0.822 111 A HN 0.549 nan 8.150 nan 0.000 0.443 112 R N -0.147 120.341 120.500 -0.020 0.000 2.092 112 R HA -0.135 3.978 4.340 -0.380 0.000 0.231 112 R C 2.239 178.516 176.300 -0.039 0.000 1.119 112 R CA 1.808 57.895 56.100 -0.022 0.000 0.970 112 R CB -0.225 30.047 30.300 -0.046 0.000 0.864 112 R HN 0.558 nan 8.270 nan 0.000 0.440 113 K N -0.481 119.846 120.400 -0.121 0.000 2.057 113 K HA -0.131 3.962 4.320 -0.380 0.000 0.206 113 K C 1.703 178.231 176.600 -0.120 0.000 1.050 113 K CA 1.307 57.491 56.287 -0.172 0.000 0.935 113 K CB -0.106 32.210 32.500 -0.308 0.000 0.715 113 K HN 0.061 nan 8.250 nan 0.000 0.439 114 F N 0.923 120.858 119.950 -0.024 0.000 2.134 114 F HA -0.163 4.136 4.527 -0.380 0.000 0.299 114 F C 2.253 178.047 175.800 -0.010 0.000 1.097 114 F CA 0.799 58.787 58.000 -0.020 0.000 1.264 114 F CB -0.749 38.235 39.000 -0.028 0.000 1.001 114 F HN -0.179 nan 8.300 nan 0.000 0.479 115 V N -0.006 120.019 119.914 0.185 0.000 2.490 115 V HA -0.275 3.618 4.120 -0.380 0.000 0.250 115 V C 1.940 178.076 176.094 0.071 0.000 1.061 115 V CA 1.962 64.328 62.300 0.109 0.000 1.064 115 V CB -0.594 31.279 31.823 0.082 0.000 0.670 115 V HN 0.245 nan 8.190 nan 0.000 0.461 116 D N 0.199 120.629 120.400 0.049 0.000 2.178 116 D HA -0.135 4.277 4.640 -0.380 0.000 0.202 116 D C 1.987 178.308 176.300 0.036 0.000 0.974 116 D CA 1.074 55.090 54.000 0.027 0.000 0.841 116 D CB -0.151 40.651 40.800 0.002 0.000 0.953 116 D HN 0.591 nan 8.370 nan 0.000 0.478 117 E N -0.311 119.924 120.200 0.059 0.000 2.502 117 E HA 0.221 4.343 4.350 -0.380 0.000 0.194 117 E C 1.080 177.717 176.600 0.062 0.000 1.062 117 E CA 0.298 56.736 56.400 0.064 0.000 0.867 117 E CB 0.309 30.067 29.700 0.096 0.000 0.888 117 E HN 0.241 nan 8.360 nan 0.000 0.510 118 G N 1.811 110.646 108.800 0.059 0.000 2.141 118 G HA2 -0.278 3.454 3.960 -0.380 0.000 0.242 118 G HA3 -0.278 3.454 3.960 -0.380 0.000 0.242 118 G C 0.200 175.125 174.900 0.041 0.000 0.982 118 G CA -0.210 44.916 45.100 0.042 0.000 0.662 118 G HN 0.278 nan 8.290 nan 0.000 0.527 119 I N 0.551 121.161 120.570 0.068 0.000 2.310 119 I HA 0.320 4.262 4.170 -0.380 0.000 0.287 119 I C 1.034 177.176 176.117 0.043 0.000 1.073 119 I CA -0.336 60.980 61.300 0.027 0.000 1.216 119 I CB 0.996 38.999 38.000 0.005 0.000 1.415 119 I HN 0.059 nan 8.210 nan 0.000 0.480 120 K N 2.633 123.052 120.400 0.031 0.000 2.412 120 K HA 0.157 4.249 4.320 -0.380 0.000 0.202 120 K C 0.607 177.260 176.600 0.089 0.000 1.102 120 K CA 0.170 56.496 56.287 0.065 0.000 1.027 120 K CB 0.935 33.462 32.500 0.045 0.000 0.931 120 K HN 0.664 nan 8.250 nan 0.000 0.557 121 T N -2.403 112.175 114.554 0.039 0.000 2.858 121 T HA 0.249 4.371 4.350 -0.380 0.000 0.285 121 T C 0.719 175.467 174.700 0.080 0.000 1.052 121 T CA -0.874 61.244 62.100 0.030 0.000 1.009 121 T CB 1.220 70.033 68.868 -0.091 0.000 1.241 121 T HN -0.110 nan 8.240 nan 0.000 0.542 122 L N 1.382 122.650 121.223 0.076 0.000 2.083 122 L HA 0.133 4.245 4.340 -0.380 0.000 0.209 122 L C 3.030 179.860 176.870 -0.068 0.000 1.083 122 L CA 2.863 57.708 54.840 0.009 0.000 0.752 122 L CB -1.421 40.630 42.059 -0.014 0.000 0.899 122 L HN 1.034 nan 8.230 nan 0.000 0.433 123 E N -0.770 119.391 120.200 -0.065 0.000 2.077 123 E HA -0.250 3.872 4.350 -0.380 0.000 0.193 123 E C 1.856 178.414 176.600 -0.070 0.000 0.989 123 E CA 1.629 57.990 56.400 -0.065 0.000 0.800 123 E CB -0.961 28.703 29.700 -0.059 0.000 0.746 123 E HN 0.648 nan 8.360 nan 0.000 0.452 124 D N 0.289 120.648 120.400 -0.068 0.000 2.117 124 D HA -0.067 4.345 4.640 -0.380 0.000 0.197 124 D C 2.171 178.400 176.300 -0.120 0.000 0.987 124 D CA 0.958 54.913 54.000 -0.076 0.000 0.829 124 D CB -0.234 40.530 40.800 -0.060 0.000 0.961 124 D HN 0.418 nan 8.370 nan 0.000 0.460 125 L N 0.480 121.608 121.223 -0.158 0.000 2.017 125 L HA -0.153 3.959 4.340 -0.380 0.000 0.208 125 L C 2.672 179.435 176.870 -0.179 0.000 1.073 125 L CA 1.207 55.905 54.840 -0.236 0.000 0.745 125 L CB -0.277 41.615 42.059 -0.279 0.000 0.894 125 L HN -0.059 nan 8.230 nan 0.000 0.432 126 R N 0.699 121.116 120.500 -0.139 0.000 2.091 126 R HA -0.174 3.938 4.340 -0.380 0.000 0.238 126 R C 1.945 178.191 176.300 -0.090 0.000 1.136 126 R CA 1.594 57.627 56.100 -0.113 0.000 0.959 126 R CB -0.256 29.988 30.300 -0.094 0.000 0.856 126 R HN 0.457 nan 8.270 nan 0.000 0.437 127 K N -0.273 120.079 120.400 -0.080 0.000 2.522 127 K HA 0.072 4.164 4.320 -0.380 0.000 0.194 127 K C 0.324 176.890 176.600 -0.057 0.000 1.026 127 K CA 0.548 56.799 56.287 -0.060 0.000 1.119 127 K CB 0.349 32.820 32.500 -0.048 0.000 0.856 127 K HN 0.033 nan 8.250 nan 0.000 0.513 128 N N 1.482 120.136 118.700 -0.078 0.000 2.387 128 N HA 0.052 4.564 4.740 -0.380 0.000 0.259 128 N C -0.127 175.340 175.510 -0.071 0.000 1.369 128 N CA -0.017 52.993 53.050 -0.067 0.000 0.867 128 N CB 0.870 39.309 38.487 -0.080 0.000 1.341 128 N HN 0.281 nan 8.380 nan 0.000 0.495 129 E N 1.027 121.184 120.200 -0.070 0.000 2.130 129 E HA -0.220 3.902 4.350 -0.380 0.000 0.196 129 E C 1.136 177.724 176.600 -0.019 0.000 0.998 129 E CA 1.427 57.790 56.400 -0.061 0.000 0.806 129 E CB 0.064 29.730 29.700 -0.056 0.000 0.738 129 E HN 0.460 nan 8.360 nan 0.000 0.459 130 D N 1.200 121.596 120.400 -0.006 0.000 2.228 130 D HA -0.221 4.191 4.640 -0.380 0.000 0.203 130 D C 1.094 177.419 176.300 0.040 0.000 0.988 130 D CA 1.160 55.170 54.000 0.016 0.000 0.864 130 D CB -0.267 40.541 40.800 0.014 0.000 0.928 130 D HN 0.181 nan 8.370 nan 0.000 0.469 131 K N -0.101 120.330 120.400 0.051 0.000 2.437 131 K HA 0.257 4.349 4.320 -0.380 0.000 0.198 131 K C 0.282 176.994 176.600 0.186 0.000 1.024 131 K CA -0.087 56.273 56.287 0.121 0.000 1.148 131 K CB 0.584 33.185 32.500 0.167 0.000 0.860 131 K HN 0.197 nan 8.250 nan 0.000 0.515 132 L N 2.010 123.297 121.223 0.107 0.000 2.334 132 L HA 0.247 4.359 4.340 -0.380 0.000 0.276 132 L C 0.105 177.037 176.870 0.103 0.000 1.014 132 L CA -1.257 53.657 54.840 0.123 0.000 0.815 132 L CB 1.263 43.333 42.059 0.020 0.000 1.268 132 L HN 0.127 nan 8.230 nan 0.000 0.428 133 N N -0.675 118.095 118.700 0.117 0.000 2.322 133 N HA -0.041 4.472 4.740 -0.380 0.000 0.270 133 N C 0.809 176.404 175.510 0.143 0.000 1.286 133 N CA -0.150 52.972 53.050 0.121 0.000 0.948 133 N CB 0.186 38.742 38.487 0.115 0.000 1.164 133 N HN 0.587 nan 8.380 nan 0.000 0.551 134 H N -1.487 117.636 119.070 0.089 0.000 2.290 134 H HA -0.189 4.139 4.556 -0.380 0.000 0.298 134 H C 1.968 177.381 175.328 0.141 0.000 1.087 134 H CA 2.467 58.570 56.048 0.092 0.000 1.291 134 H CB -0.564 29.245 29.762 0.078 0.000 1.369 134 H HN 0.801 nan 8.280 nan 0.000 0.492 135 H N -0.370 118.696 119.070 -0.007 0.000 2.319 135 H HA -0.164 4.163 4.556 -0.380 0.000 0.299 135 H C 2.249 177.550 175.328 -0.045 0.000 1.092 135 H CA 1.689 57.712 56.048 -0.042 0.000 1.302 135 H CB 0.158 29.946 29.762 0.043 0.000 1.373 135 H HN 0.529 nan 8.280 nan 0.000 0.497 136 Q N -0.011 119.882 119.800 0.156 0.000 2.170 136 Q HA -0.143 3.969 4.340 -0.380 0.000 0.203 136 Q C 2.493 178.499 176.000 0.010 0.000 0.976 136 Q CA 1.225 57.068 55.803 0.066 0.000 0.858 136 Q CB 0.012 28.780 28.738 0.050 0.000 0.907 136 Q HN 0.494 nan 8.270 nan 0.000 0.433 137 R N 0.105 120.585 120.500 -0.033 0.000 2.075 137 R HA -0.095 4.017 4.340 -0.380 0.000 0.232 137 R C 2.181 178.400 176.300 -0.135 0.000 1.126 137 R CA 1.001 57.045 56.100 -0.094 0.000 0.963 137 R CB -0.137 30.108 30.300 -0.091 0.000 0.858 137 R HN 0.230 nan 8.270 nan 0.000 0.435 138 I N 0.064 120.547 120.570 -0.145 0.000 2.315 138 I HA -0.114 3.828 4.170 -0.380 0.000 0.248 138 I C 2.439 178.561 176.117 0.009 0.000 1.117 138 I CA 1.409 62.651 61.300 -0.097 0.000 1.404 138 I CB -1.683 36.293 38.000 -0.040 0.000 1.071 138 I HN 0.263 nan 8.210 nan 0.000 0.419 139 G N 1.239 110.114 108.800 0.126 0.000 2.440 139 G HA2 -0.261 3.472 3.960 -0.380 0.000 0.218 139 G HA3 -0.261 3.472 3.960 -0.380 0.000 0.218 139 G C 1.758 176.691 174.900 0.055 0.000 1.154 139 G CA 0.761 45.985 45.100 0.206 0.000 0.767 139 G HN 0.357 nan 8.290 nan 0.000 0.552 140 L N 0.650 121.851 121.223 -0.037 0.000 2.093 140 L HA 0.157 4.269 4.340 -0.380 0.000 0.208 140 L C 2.594 179.370 176.870 -0.156 0.000 1.085 140 L CA 2.319 57.103 54.840 -0.093 0.000 0.755 140 L CB -0.501 41.467 42.059 -0.153 0.000 0.904 140 L HN 0.240 nan 8.230 nan 0.000 0.435 141 K N -1.122 119.100 120.400 -0.296 0.000 2.063 141 K HA -0.216 3.876 4.320 -0.380 0.000 0.208 141 K C 0.722 176.915 176.600 -0.678 0.000 1.048 141 K CA 1.912 57.874 56.287 -0.542 0.000 0.928 141 K CB -0.211 31.809 32.500 -0.800 0.000 0.713 141 K HN 0.440 nan 8.250 nan 0.000 0.442 142 Y N -0.399 119.650 120.300 -0.418 0.000 2.708 142 Y HA 0.116 4.438 4.550 -0.379 0.000 0.287 142 Y C 0.931 176.453 175.900 -0.629 0.000 1.145 142 Y CA -0.926 56.767 58.100 -0.677 0.000 1.249 142 Y CB -0.324 37.349 38.460 -1.310 0.000 1.152 142 Y HN 0.059 nan 8.280 nan 0.000 0.532 143 F N 1.177 120.950 119.950 -0.296 0.000 2.043 143 F HA -0.237 4.063 4.527 -0.379 0.000 0.297 143 F C 2.217 177.988 175.800 -0.048 0.000 1.118 143 F CA 2.235 60.153 58.000 -0.135 0.000 1.202 143 F CB -0.641 38.309 39.000 -0.084 0.000 0.965 143 F HN 0.180 nan 8.300 nan 0.000 0.482 144 G N -0.430 108.305 108.800 -0.109 0.000 2.446 144 G HA2 -0.291 3.441 3.960 -0.380 0.000 0.217 144 G HA3 -0.291 3.441 3.960 -0.380 0.000 0.217 144 G C 1.395 176.225 174.900 -0.117 0.000 1.168 144 G CA 1.056 46.065 45.100 -0.150 0.000 0.771 144 G HN 0.379 nan 8.290 nan 0.000 0.551 145 D N 0.370 120.740 120.400 -0.050 0.000 2.123 145 D HA -0.080 4.333 4.640 -0.380 0.000 0.196 145 D C 2.092 178.501 176.300 0.182 0.000 0.992 145 D CA 0.560 54.594 54.000 0.055 0.000 0.833 145 D CB -0.335 40.524 40.800 0.099 0.000 0.954 145 D HN 0.256 nan 8.370 nan 0.000 0.455 146 F N 1.276 121.204 119.950 -0.036 0.000 2.546 146 F HA -0.006 4.295 4.527 -0.377 0.000 0.298 146 F C 2.170 177.903 175.800 -0.111 0.000 1.120 146 F CA 0.361 58.325 58.000 -0.061 0.000 1.456 146 F CB -0.412 38.570 39.000 -0.030 0.000 1.088 146 F HN -0.009 nan 8.300 nan 0.000 0.572 147 E N 0.434 120.631 120.200 -0.004 0.000 2.230 147 E HA -0.042 4.080 4.350 -0.380 0.000 0.192 147 E C 0.737 177.330 176.600 -0.012 0.000 0.987 147 E CA 0.246 56.601 56.400 -0.075 0.000 0.841 147 E CB 0.067 29.645 29.700 -0.203 0.000 0.783 147 E HN 0.344 nan 8.360 nan 0.000 0.481 148 K N 1.568 121.980 120.400 0.020 0.000 2.319 148 K HA 0.141 4.233 4.320 -0.380 0.000 0.265 148 K C 0.567 177.187 176.600 0.033 0.000 1.000 148 K CA -0.194 56.112 56.287 0.032 0.000 0.943 148 K CB 0.804 33.334 32.500 0.051 0.000 0.950 148 K HN -0.174 nan 8.250 nan 0.000 0.485 149 R N 1.548 122.065 120.500 0.029 0.000 2.532 149 R HA 0.397 4.510 4.340 -0.380 0.000 0.272 149 R C 0.179 176.497 176.300 0.029 0.000 1.032 149 R CA -0.558 55.556 56.100 0.023 0.000 1.089 149 R CB 0.505 30.818 30.300 0.021 0.000 1.098 149 R HN 0.545 nan 8.270 nan 0.000 0.526 150 I N 3.376 123.958 120.570 0.020 0.000 2.355 150 I HA 0.248 4.191 4.170 -0.380 0.000 0.288 150 I C -2.127 174.008 176.117 0.031 0.000 0.999 150 I CA -2.364 58.947 61.300 0.020 0.000 1.163 150 I CB 1.857 39.855 38.000 -0.004 0.000 1.316 150 I HN 0.111 nan 8.210 nan 0.000 0.454 151 P HA 0.103 nan 4.420 nan 0.000 0.268 151 P C 0.587 177.921 177.300 0.057 0.000 1.204 151 P CA -0.291 62.836 63.100 0.046 0.000 0.768 151 P CB 0.695 32.427 31.700 0.053 0.000 0.842 152 R N 3.001 123.546 120.500 0.075 0.000 2.139 152 R HA -0.250 3.862 4.340 -0.380 0.000 0.243 152 R C 1.846 178.217 176.300 0.119 0.000 1.145 152 R CA 1.839 58.019 56.100 0.133 0.000 0.976 152 R CB -0.199 30.160 30.300 0.099 0.000 0.866 152 R HN 0.567 nan 8.270 nan 0.000 0.449 153 E N 0.431 120.673 120.200 0.070 0.000 2.058 153 E HA -0.239 3.883 4.350 -0.380 0.000 0.194 153 E C 1.549 178.161 176.600 0.020 0.000 0.997 153 E CA 1.687 58.118 56.400 0.052 0.000 0.801 153 E CB 0.038 29.766 29.700 0.047 0.000 0.746 153 E HN 0.471 nan 8.360 nan 0.000 0.450 154 E N -0.489 119.711 120.200 -0.001 0.000 2.150 154 E HA -0.158 3.964 4.350 -0.380 0.000 0.193 154 E C 2.126 178.670 176.600 -0.093 0.000 0.985 154 E CA 0.855 57.205 56.400 -0.083 0.000 0.814 154 E CB 0.019 29.656 29.700 -0.104 0.000 0.752 154 E HN 0.343 nan 8.360 nan 0.000 0.466 155 M N 0.314 119.884 119.600 -0.049 0.000 2.159 155 M HA -0.149 4.103 4.480 -0.380 0.000 0.263 155 M C 2.289 178.461 176.300 -0.215 0.000 1.063 155 M CA 1.299 56.514 55.300 -0.143 0.000 1.110 155 M CB -0.750 31.810 32.600 -0.066 0.000 1.374 155 M HN 0.191 nan 8.290 nan 0.000 0.411 156 L N -0.268 120.930 121.223 -0.043 0.000 2.046 156 L HA -0.256 3.856 4.340 -0.380 0.000 0.208 156 L C 2.589 179.408 176.870 -0.084 0.000 1.077 156 L CA 1.281 56.112 54.840 -0.015 0.000 0.747 156 L CB -0.644 41.461 42.059 0.077 0.000 0.896 156 L HN 0.409 nan 8.230 nan 0.000 0.432 157 Q N -0.578 119.167 119.800 -0.092 0.000 2.079 157 Q HA -0.183 3.929 4.340 -0.380 0.000 0.200 157 Q C 2.257 178.158 176.000 -0.165 0.000 0.974 157 Q CA 1.360 57.096 55.803 -0.113 0.000 0.840 157 Q CB -0.201 28.465 28.738 -0.120 0.000 0.898 157 Q HN 0.526 nan 8.270 nan 0.000 0.430 158 M N 0.684 120.182 119.600 -0.169 0.000 2.086 158 M HA -0.230 4.022 4.480 -0.380 0.000 0.261 158 M C 2.435 178.557 176.300 -0.296 0.000 1.067 158 M CA 1.610 56.798 55.300 -0.186 0.000 1.116 158 M CB -0.316 32.262 32.600 -0.037 0.000 1.348 158 M HN 0.220 nan 8.290 nan 0.000 0.407 159 Q N 0.716 120.349 119.800 -0.278 0.000 2.077 159 Q HA -0.281 3.831 4.340 -0.380 0.000 0.206 159 Q C 1.568 177.441 176.000 -0.211 0.000 0.989 159 Q CA 2.335 57.975 55.803 -0.272 0.000 0.853 159 Q CB -0.148 28.409 28.738 -0.301 0.000 0.907 159 Q HN 0.461 nan 8.270 nan 0.000 0.418 160 D N -0.168 120.125 120.400 -0.178 0.000 2.104 160 D HA -0.170 4.242 4.640 -0.380 0.000 0.194 160 D C 1.825 178.009 176.300 -0.192 0.000 0.994 160 D CA 1.656 55.569 54.000 -0.144 0.000 0.830 160 D CB -0.167 40.570 40.800 -0.106 0.000 0.959 160 D HN 0.406 nan 8.370 nan 0.000 0.452 161 I N -0.394 120.005 120.570 -0.284 0.000 2.142 161 I HA -0.244 3.698 4.170 -0.380 0.000 0.240 161 I C 2.430 178.304 176.117 -0.405 0.000 1.078 161 I CA 0.623 61.699 61.300 -0.374 0.000 1.343 161 I CB -0.282 37.362 38.000 -0.594 0.000 1.046 161 I HN 0.007 nan 8.210 nan 0.000 0.405 162 V N 0.767 120.393 119.914 -0.479 0.000 2.255 162 V HA -0.287 3.605 4.120 -0.380 0.000 0.247 162 V C 2.416 178.383 176.094 -0.211 0.000 1.051 162 V CA 1.727 63.815 62.300 -0.354 0.000 1.018 162 V CB -0.547 31.107 31.823 -0.282 0.000 0.641 162 V HN 0.279 nan 8.190 nan 0.000 0.445 163 L N 0.328 121.451 121.223 -0.166 0.000 2.046 163 L HA -0.138 3.974 4.340 -0.380 0.000 0.208 163 L C 2.259 179.075 176.870 -0.090 0.000 1.077 163 L CA 1.802 56.582 54.840 -0.100 0.000 0.747 163 L CB -1.056 40.961 42.059 -0.070 0.000 0.896 163 L HN 0.344 nan 8.230 nan 0.000 0.432 164 N N -0.714 117.920 118.700 -0.109 0.000 2.270 164 N HA -0.140 4.372 4.740 -0.380 0.000 0.181 164 N C 1.690 177.148 175.510 -0.087 0.000 1.016 164 N CA 0.845 53.843 53.050 -0.086 0.000 0.870 164 N CB 0.081 38.515 38.487 -0.088 0.000 0.979 164 N HN 0.369 nan 8.380 nan 0.000 0.431 165 E N 0.733 120.856 120.200 -0.127 0.000 2.072 165 E HA -0.033 4.089 4.350 -0.380 0.000 0.190 165 E C 2.173 178.711 176.600 -0.104 0.000 0.982 165 E CA 0.349 56.678 56.400 -0.119 0.000 0.803 165 E CB -0.329 29.274 29.700 -0.160 0.000 0.755 165 E HN 0.081 nan 8.360 nan 0.000 0.453 166 V N 1.853 121.691 119.914 -0.127 0.000 2.427 166 V HA -0.232 3.660 4.120 -0.380 0.000 0.248 166 V C 2.551 178.644 176.094 -0.002 0.000 1.051 166 V CA 1.794 64.007 62.300 -0.145 0.000 1.048 166 V CB -0.393 31.312 31.823 -0.196 0.000 0.666 166 V HN 0.237 nan 8.190 nan 0.000 0.456 167 K N 0.292 120.694 120.400 0.005 0.000 2.103 167 K HA -0.239 3.853 4.320 -0.380 0.000 0.207 167 K C 2.128 178.758 176.600 0.049 0.000 1.048 167 K CA 1.658 57.970 56.287 0.042 0.000 0.930 167 K CB -0.112 32.392 32.500 0.007 0.000 0.716 167 K HN 0.416 nan 8.250 nan 0.000 0.444 168 K N 0.115 120.525 120.400 0.017 0.000 2.211 168 K HA -0.074 4.018 4.320 -0.380 0.000 0.203 168 K C 1.950 178.578 176.600 0.046 0.000 1.050 168 K CA 1.088 57.385 56.287 0.017 0.000 0.945 168 K CB 0.130 32.623 32.500 -0.011 0.000 0.732 168 K HN -0.006 nan 8.250 nan 0.000 0.451 169 V N 0.750 120.710 119.914 0.077 0.000 2.283 169 V HA -0.108 3.784 4.120 -0.380 0.000 0.243 169 V C 0.669 176.889 176.094 0.210 0.000 1.039 169 V CA 1.194 63.576 62.300 0.137 0.000 1.016 169 V CB -0.074 31.842 31.823 0.155 0.000 0.650 169 V HN 0.334 nan 8.190 nan 0.000 0.449 170 D N -1.453 119.134 120.400 0.311 0.000 2.891 170 D HA 0.135 4.547 4.640 -0.380 0.000 0.224 170 D C 0.853 177.241 176.300 0.146 0.000 1.321 170 D CA 0.560 54.676 54.000 0.193 0.000 0.929 170 D CB 2.052 42.903 40.800 0.085 0.000 1.551 170 D HN 0.161 nan 8.370 nan 0.000 0.574 171 S N 2.532 118.262 115.700 0.048 0.000 2.465 171 S HA -0.155 4.087 4.470 -0.380 0.000 0.241 171 S C 1.069 175.648 174.600 -0.035 0.000 1.000 171 S CA 0.965 59.175 58.200 0.015 0.000 0.964 171 S CB -0.076 63.120 63.200 -0.006 0.000 0.763 171 S HN 0.574 nan 8.310 nan 0.000 0.512 172 E N -0.461 119.659 120.200 -0.133 0.000 2.442 172 E HA 0.105 4.227 4.350 -0.380 0.000 0.195 172 E C -0.560 175.857 176.600 -0.304 0.000 1.030 172 E CA -0.133 56.097 56.400 -0.282 0.000 0.869 172 E CB 0.033 29.445 29.700 -0.478 0.000 0.857 172 E HN 0.605 nan 8.360 nan 0.000 0.505 173 Y N 0.630 120.840 120.300 -0.151 0.000 2.480 173 Y HA 0.126 4.447 4.550 -0.381 0.000 0.338 173 Y C 0.482 176.357 175.900 -0.042 0.000 1.220 173 Y CA 0.294 58.366 58.100 -0.047 0.000 1.430 173 Y CB 0.492 38.980 38.460 0.047 0.000 1.311 173 Y HN -0.119 nan 8.280 nan 0.000 0.575 174 I N 3.025 123.705 120.570 0.183 0.000 2.439 174 I HA 0.486 4.428 4.170 -0.380 0.000 0.285 174 I C -0.710 175.477 176.117 0.116 0.000 1.021 174 I CA -0.771 60.579 61.300 0.084 0.000 1.091 174 I CB 1.321 39.316 38.000 -0.008 0.000 1.242 174 I HN 0.619 nan 8.210 nan 0.000 0.439 175 A N 4.466 127.336 122.820 0.083 0.000 2.304 175 A HA 0.859 4.951 4.320 -0.380 0.000 0.323 175 A C -0.361 177.280 177.584 0.095 0.000 1.195 175 A CA -0.374 51.714 52.037 0.084 0.000 0.826 175 A CB 0.961 19.972 19.000 0.018 0.000 1.184 175 A HN 0.597 nan 8.150 nan 0.000 0.496 176 T N 1.800 116.445 114.554 0.151 0.000 2.848 176 T HA 0.449 4.571 4.350 -0.380 0.000 0.285 176 T C -0.488 174.302 174.700 0.151 0.000 0.995 176 T CA -0.393 61.809 62.100 0.171 0.000 0.970 176 T CB 1.406 70.436 68.868 0.271 0.000 0.976 176 T HN 0.414 nan 8.240 nan 0.000 0.441 177 V N 3.283 123.261 119.914 0.107 0.000 2.408 177 V HA 0.245 4.137 4.120 -0.380 0.000 0.267 177 V C 0.498 176.671 176.094 0.132 0.000 1.047 177 V CA -0.320 62.004 62.300 0.040 0.000 0.937 177 V CB -0.082 31.638 31.823 -0.173 0.000 0.999 177 V HN 1.094 nan 8.190 nan 0.000 0.472 178 C N 3.251 122.549 119.300 -0.003 0.000 2.511 178 C HA 0.943 5.175 4.460 -0.380 0.000 0.221 178 C C 1.454 176.358 174.990 -0.143 0.000 2.963 178 C CA 0.319 59.305 59.018 -0.055 0.000 1.934 178 C CB 0.122 27.805 27.740 -0.096 0.000 2.827 178 C HN 1.229 nan 8.230 nan 0.000 0.360 179 G N 0.907 109.540 108.800 -0.278 0.000 2.601 179 G HA2 -0.278 3.454 3.960 -0.380 0.000 0.261 179 G HA3 -0.278 3.454 3.960 -0.380 0.000 0.261 179 G C 0.960 175.803 174.900 -0.094 0.000 1.289 179 G CA 1.067 46.029 45.100 -0.230 0.000 0.920 179 G HN 1.626 nan 8.290 nan 0.000 0.571 180 S N -0.982 114.679 115.700 -0.065 0.000 2.419 180 S HA -0.090 4.152 4.470 -0.380 0.000 0.235 180 S C 2.118 176.715 174.600 -0.005 0.000 1.019 180 S CA 2.166 60.343 58.200 -0.039 0.000 0.982 180 S CB -0.302 62.882 63.200 -0.028 0.000 0.789 180 S HN 1.378 nan 8.310 nan 0.000 0.490 181 F N 2.757 122.648 119.950 -0.098 0.000 2.102 181 F HA 0.054 4.355 4.527 -0.376 0.000 0.298 181 F C 2.639 178.400 175.800 -0.065 0.000 1.105 181 F CA 1.616 59.571 58.000 -0.075 0.000 1.239 181 F CB -0.341 38.615 39.000 -0.074 0.000 0.991 181 F HN 0.130 nan 8.300 nan 0.000 0.474 182 R N 0.333 120.850 120.500 0.028 0.000 2.189 182 R HA -0.024 4.088 4.340 -0.380 0.000 0.223 182 R C 1.835 178.052 176.300 -0.138 0.000 1.092 182 R CA 0.830 56.895 56.100 -0.058 0.000 0.989 182 R CB -0.125 30.200 30.300 0.043 0.000 0.876 182 R HN 0.254 nan 8.270 nan 0.000 0.457 183 R N -0.707 119.711 120.500 -0.136 0.000 2.320 183 R HA 0.102 4.214 4.340 -0.380 0.000 0.211 183 R C 0.704 176.905 176.300 -0.165 0.000 0.931 183 R CA 0.609 56.622 56.100 -0.146 0.000 1.071 183 R CB 0.558 30.779 30.300 -0.132 0.000 1.025 183 R HN 0.436 nan 8.270 nan 0.000 0.495 184 G N 0.904 109.565 108.800 -0.231 0.000 2.148 184 G HA2 -0.334 3.399 3.960 -0.380 0.000 0.254 184 G HA3 -0.334 3.399 3.960 -0.380 0.000 0.254 184 G C 0.310 175.104 174.900 -0.177 0.000 0.981 184 G CA 0.110 45.066 45.100 -0.240 0.000 0.670 184 G HN 0.529 nan 8.290 nan 0.000 0.528 185 A N -0.116 122.622 122.820 -0.136 0.000 2.531 185 A HA 0.532 4.624 4.320 -0.380 0.000 0.236 185 A C 1.311 178.863 177.584 -0.053 0.000 1.062 185 A CA 0.774 52.766 52.037 -0.074 0.000 0.760 185 A CB 0.321 19.298 19.000 -0.039 0.000 0.995 185 A HN 0.261 nan 8.150 nan 0.000 0.501 186 E N 0.226 120.406 120.200 -0.032 0.000 2.511 186 E HA 0.027 4.149 4.350 -0.380 0.000 0.196 186 E C 0.267 176.877 176.600 0.016 0.000 1.066 186 E CA 1.078 57.471 56.400 -0.012 0.000 0.871 186 E CB -0.183 29.509 29.700 -0.013 0.000 0.863 186 E HN 0.759 nan 8.360 nan 0.000 0.520 187 S N -1.609 114.104 115.700 0.021 0.000 2.552 187 S HA 0.608 4.850 4.470 -0.380 0.000 0.272 187 S C -0.585 174.033 174.600 0.030 0.000 1.150 187 S CA -0.885 57.335 58.200 0.033 0.000 0.849 187 S CB 2.072 65.285 63.200 0.022 0.000 1.113 187 S HN -0.131 nan 8.310 nan 0.000 0.458 188 S N 0.096 115.815 115.700 0.031 0.000 2.599 188 S HA 0.724 4.967 4.470 -0.380 0.000 0.287 188 S C 1.027 175.622 174.600 -0.009 0.000 1.105 188 S CA -0.465 57.743 58.200 0.014 0.000 0.899 188 S CB 1.604 64.821 63.200 0.029 0.000 1.100 188 S HN 1.187 nan 8.310 nan 0.000 0.482 189 G N 0.472 109.257 108.800 -0.026 0.000 2.511 189 G HA2 0.247 3.979 3.960 -0.380 0.000 0.217 189 G HA3 0.247 3.979 3.960 -0.380 0.000 0.217 189 G C 0.003 174.859 174.900 -0.073 0.000 1.133 189 G CA 0.818 45.895 45.100 -0.039 0.000 0.792 189 G HN 0.801 nan 8.290 nan 0.000 0.539 190 D N -2.356 117.993 120.400 -0.085 0.000 2.865 190 D HA 0.276 4.688 4.640 -0.380 0.000 0.343 190 D C -0.792 175.441 176.300 -0.112 0.000 1.372 190 D CA -0.836 53.093 54.000 -0.119 0.000 0.862 190 D CB 0.396 41.098 40.800 -0.163 0.000 1.425 190 D HN -0.028 nan 8.370 nan 0.000 0.501 191 M N 0.383 119.913 119.600 -0.116 0.000 2.294 191 M HA 0.428 4.680 4.480 -0.380 0.000 0.335 191 M C -1.742 174.484 176.300 -0.123 0.000 1.079 191 M CA -0.450 54.780 55.300 -0.117 0.000 0.982 191 M CB 1.342 33.898 32.600 -0.074 0.000 1.651 191 M HN 0.250 nan 8.290 nan 0.000 0.437 192 D N 4.880 125.156 120.400 -0.206 0.000 2.408 192 D HA 0.419 4.831 4.640 -0.380 0.000 0.243 192 D C -1.140 175.067 176.300 -0.155 0.000 1.075 192 D CA -0.186 53.609 54.000 -0.342 0.000 0.832 192 D CB 2.417 42.665 40.800 -0.920 0.000 1.162 192 D HN 0.354 nan 8.370 nan 0.000 0.515 193 V N 3.015 123.035 119.914 0.175 0.000 2.409 193 V HA 0.255 4.147 4.120 -0.380 0.000 0.291 193 V C -0.157 176.225 176.094 0.479 0.000 1.020 193 V CA -0.872 61.581 62.300 0.255 0.000 0.848 193 V CB 1.858 33.777 31.823 0.160 0.000 0.990 193 V HN 0.354 nan 8.190 nan 0.000 0.430 194 L N 6.015 127.496 121.223 0.429 0.000 2.289 194 L HA 0.697 4.809 4.340 -0.380 0.000 0.285 194 L C -0.769 176.259 176.870 0.264 0.000 1.049 194 L CA 0.011 55.077 54.840 0.376 0.000 0.804 194 L CB 1.300 43.596 42.059 0.395 0.000 1.195 194 L HN 0.637 nan 8.230 nan 0.000 0.428 195 L N 4.780 126.141 121.223 0.230 0.000 2.365 195 L HA 0.851 4.963 4.340 -0.380 0.000 0.273 195 L C -0.456 176.585 176.870 0.285 0.000 1.000 195 L CA 0.194 55.169 54.840 0.224 0.000 0.819 195 L CB 2.177 44.337 42.059 0.168 0.000 1.284 195 L HN 0.847 nan 8.230 nan 0.000 0.418 196 T N 0.213 114.948 114.554 0.303 0.000 2.896 196 T HA 0.592 4.714 4.350 -0.380 0.000 0.297 196 T C -1.241 173.661 174.700 0.337 0.000 1.108 196 T CA -0.648 61.635 62.100 0.305 0.000 1.004 196 T CB 1.518 70.499 68.868 0.189 0.000 1.159 196 T HN 0.758 nan 8.240 nan 0.000 0.499 197 H N 1.793 120.973 119.070 0.183 0.000 3.026 197 H HA 0.350 4.678 4.556 -0.380 0.000 0.352 197 H C -2.454 172.893 175.328 0.032 0.000 1.090 197 H CA -1.867 54.199 56.048 0.030 0.000 1.268 197 H CB 2.803 32.511 29.762 -0.090 0.000 1.816 197 H HN 0.435 nan 8.280 nan 0.000 0.518 198 P HA -0.168 nan 4.420 nan 0.000 0.220 198 P C 1.055 178.469 177.300 0.192 0.000 1.144 198 P CA 1.438 64.571 63.100 0.056 0.000 0.800 198 P CB 0.214 31.870 31.700 -0.072 0.000 0.772 199 S N -1.938 114.021 115.700 0.432 0.000 2.522 199 S HA -0.025 4.217 4.470 -0.380 0.000 0.227 199 S C 0.527 175.256 174.600 0.215 0.000 0.986 199 S CA -0.249 58.078 58.200 0.212 0.000 0.929 199 S CB -0.853 62.378 63.200 0.050 0.000 0.769 199 S HN 0.050 nan 8.310 nan 0.000 0.529 200 F N 3.588 123.584 119.950 0.076 0.000 2.347 200 F HA 0.607 4.906 4.527 -0.380 0.000 0.366 200 F C -0.044 175.792 175.800 0.060 0.000 1.107 200 F CA -0.825 57.204 58.000 0.048 0.000 1.058 200 F CB 1.137 40.170 39.000 0.054 0.000 1.236 200 F HN 0.203 nan 8.300 nan 0.000 0.456 201 T N 0.379 114.749 114.554 -0.307 0.000 2.858 201 T HA 0.341 4.463 4.350 -0.380 0.000 0.285 201 T C 0.900 175.356 174.700 -0.407 0.000 1.052 201 T CA -0.024 61.862 62.100 -0.357 0.000 1.009 201 T CB 1.179 69.970 68.868 -0.129 0.000 1.241 201 T HN 0.436 nan 8.240 nan 0.000 0.542 202 S N -0.837 114.695 115.700 -0.279 0.000 2.507 202 S HA -0.054 4.188 4.470 -0.380 0.000 0.235 202 S C 1.521 176.048 174.600 -0.121 0.000 0.988 202 S CA 1.064 59.137 58.200 -0.211 0.000 0.944 202 S CB -0.549 62.567 63.200 -0.141 0.000 0.762 202 S HN 0.757 nan 8.310 nan 0.000 0.526 203 E N 1.977 122.122 120.200 -0.091 0.000 2.250 203 E HA 0.143 4.266 4.350 -0.380 0.000 0.192 203 E C 0.397 176.985 176.600 -0.020 0.000 0.986 203 E CA 0.632 57.006 56.400 -0.044 0.000 0.849 203 E CB 0.462 30.145 29.700 -0.029 0.000 0.797 203 E HN 0.702 nan 8.360 nan 0.000 0.482 204 S N -2.677 113.016 115.700 -0.011 0.000 2.633 204 S HA 0.324 4.567 4.470 -0.380 0.000 0.271 204 S C -0.901 173.774 174.600 0.125 0.000 1.112 204 S CA -0.964 57.263 58.200 0.044 0.000 0.828 204 S CB 1.171 64.390 63.200 0.032 0.000 1.086 204 S HN -0.143 nan 8.310 nan 0.000 0.461 205 T N 1.976 116.626 114.554 0.160 0.000 2.874 205 T HA 0.415 4.538 4.350 -0.380 0.000 0.321 205 T C 0.638 175.392 174.700 0.091 0.000 1.075 205 T CA -0.731 61.501 62.100 0.219 0.000 0.966 205 T CB 0.949 69.920 68.868 0.171 0.000 1.001 205 T HN 0.619 nan 8.240 nan 0.000 0.476 206 K N 1.729 122.175 120.400 0.076 0.000 2.365 206 K HA 0.113 4.205 4.320 -0.380 0.000 0.197 206 K C 0.548 177.143 176.600 -0.007 0.000 1.042 206 K CA 0.667 56.972 56.287 0.030 0.000 0.987 206 K CB 0.442 32.962 32.500 0.034 0.000 0.779 206 K HN 0.555 nan 8.250 nan 0.000 0.484 207 Q N 0.692 120.471 119.800 -0.035 0.000 2.305 207 Q HA 0.302 4.415 4.340 -0.380 0.000 0.271 207 Q C -2.636 173.308 176.000 -0.094 0.000 1.046 207 Q CA -2.048 53.706 55.803 -0.081 0.000 0.798 207 Q CB 2.584 31.230 28.738 -0.154 0.000 1.286 207 Q HN -0.046 nan 8.270 nan 0.000 0.435 208 P HA 0.178 nan 4.420 nan 0.000 0.281 208 P C -0.797 176.459 177.300 -0.072 0.000 1.281 208 P CA -0.303 62.747 63.100 -0.083 0.000 0.811 208 P CB 0.852 32.513 31.700 -0.066 0.000 1.154 209 K N -0.731 119.630 120.400 -0.065 0.000 3.020 209 K HA -0.178 3.914 4.320 -0.380 0.000 0.266 209 K C 1.323 177.950 176.600 0.045 0.000 1.067 209 K CA 0.143 56.428 56.287 -0.002 0.000 0.780 209 K CB -1.918 30.582 32.500 0.001 0.000 1.220 209 K HN 0.360 nan 8.250 nan 0.000 0.483 210 L N -0.226 120.988 121.223 -0.014 0.000 2.042 210 L HA -0.220 3.892 4.340 -0.380 0.000 0.210 210 L C 2.315 179.268 176.870 0.138 0.000 1.076 210 L CA 1.530 56.407 54.840 0.061 0.000 0.749 210 L CB -0.282 41.758 42.059 -0.033 0.000 0.893 210 L HN 0.331 nan 8.230 nan 0.000 0.432 211 L N -0.858 120.394 121.223 0.049 0.000 2.068 211 L HA -0.193 3.919 4.340 -0.380 0.000 0.204 211 L C 2.517 179.385 176.870 -0.004 0.000 1.076 211 L CA 1.766 56.620 54.840 0.023 0.000 0.753 211 L CB -0.703 41.373 42.059 0.028 0.000 0.910 211 L HN 0.200 nan 8.230 nan 0.000 0.439 212 H N -0.479 118.560 119.070 -0.053 0.000 2.321 212 H HA -0.235 4.093 4.556 -0.380 0.000 0.295 212 H C 2.239 177.521 175.328 -0.077 0.000 1.102 212 H CA 2.543 58.552 56.048 -0.065 0.000 1.266 212 H CB -0.003 29.735 29.762 -0.040 0.000 1.363 212 H HN 0.493 nan 8.280 nan 0.000 0.492 213 Q N -0.596 119.213 119.800 0.015 0.000 2.077 213 Q HA -0.158 3.955 4.340 -0.380 0.000 0.206 213 Q C 2.568 178.481 176.000 -0.145 0.000 0.989 213 Q CA 1.892 57.676 55.803 -0.032 0.000 0.853 213 Q CB -0.109 28.686 28.738 0.095 0.000 0.907 213 Q HN 0.373 nan 8.270 nan 0.000 0.418 214 V N 0.074 119.874 119.914 -0.190 0.000 2.295 214 V HA -0.235 3.657 4.120 -0.380 0.000 0.246 214 V C 2.269 178.190 176.094 -0.288 0.000 1.049 214 V CA 1.445 63.574 62.300 -0.285 0.000 1.024 214 V CB -0.486 31.107 31.823 -0.385 0.000 0.648 214 V HN 0.192 nan 8.190 nan 0.000 0.447 215 V N -0.147 119.553 119.914 -0.356 0.000 2.287 215 V HA -0.340 3.552 4.120 -0.380 0.000 0.248 215 V C 2.455 178.317 176.094 -0.387 0.000 1.053 215 V CA 2.489 64.492 62.300 -0.494 0.000 1.027 215 V CB -0.582 30.849 31.823 -0.652 0.000 0.646 215 V HN 0.659 nan 8.190 nan 0.000 0.447 216 E N -0.326 119.633 120.200 -0.402 0.000 2.058 216 E HA -0.339 3.783 4.350 -0.380 0.000 0.194 216 E C 2.258 178.738 176.600 -0.199 0.000 0.997 216 E CA 1.785 57.995 56.400 -0.317 0.000 0.801 216 E CB -0.109 29.382 29.700 -0.348 0.000 0.746 216 E HN 0.592 nan 8.360 nan 0.000 0.450 217 Q N 0.549 120.243 119.800 -0.177 0.000 2.084 217 Q HA -0.125 3.987 4.340 -0.380 0.000 0.202 217 Q C 2.028 177.954 176.000 -0.122 0.000 0.978 217 Q CA 1.515 57.239 55.803 -0.132 0.000 0.844 217 Q CB -0.210 28.457 28.738 -0.120 0.000 0.898 217 Q HN 0.394 nan 8.270 nan 0.000 0.426 218 L N -0.251 120.898 121.223 -0.123 0.000 2.217 218 L HA -0.120 3.992 4.340 -0.380 0.000 0.211 218 L C 2.409 179.271 176.870 -0.013 0.000 1.107 218 L CA 1.015 55.836 54.840 -0.032 0.000 0.783 218 L CB -0.312 41.762 42.059 0.025 0.000 0.919 218 L HN 0.319 nan 8.230 nan 0.000 0.442 219 Q N -0.056 119.690 119.800 -0.089 0.000 2.137 219 Q HA -0.191 3.921 4.340 -0.380 0.000 0.198 219 Q C 2.140 178.052 176.000 -0.146 0.000 0.960 219 Q CA 0.980 56.740 55.803 -0.071 0.000 0.847 219 Q CB 0.011 28.702 28.738 -0.079 0.000 0.915 219 Q HN 0.344 nan 8.270 nan 0.000 0.448 220 K N 1.013 121.309 120.400 -0.174 0.000 2.063 220 K HA -0.138 3.954 4.320 -0.380 0.000 0.208 220 K C 1.718 178.070 176.600 -0.414 0.000 1.048 220 K CA 1.633 57.773 56.287 -0.244 0.000 0.928 220 K CB 0.026 32.434 32.500 -0.152 0.000 0.713 220 K HN 0.234 nan 8.250 nan 0.000 0.442 221 V N -1.975 117.787 119.914 -0.253 0.000 3.620 221 V HA 0.074 3.966 4.120 -0.380 0.000 0.286 221 V C -0.277 175.770 176.094 -0.077 0.000 1.288 221 V CA 0.196 62.388 62.300 -0.181 0.000 1.178 221 V CB -0.969 30.822 31.823 -0.054 0.000 0.986 221 V HN 0.433 nan 8.190 nan 0.000 0.431 222 H N -2.423 116.687 119.070 0.068 0.000 2.936 222 H HA -0.240 4.088 4.556 -0.380 0.000 0.276 222 H C 0.766 176.154 175.328 0.100 0.000 1.216 222 H CA 1.368 57.459 56.048 0.072 0.000 1.132 222 H CB -2.066 27.733 29.762 0.060 0.000 1.303 222 H HN 0.661 nan 8.280 nan 0.000 0.370 223 F N 0.760 120.727 119.950 0.027 0.000 2.147 223 F HA 0.232 4.530 4.527 -0.381 0.000 0.291 223 F C 1.372 177.180 175.800 0.014 0.000 1.093 223 F CA 0.475 58.474 58.000 -0.001 0.000 1.263 223 F CB 0.334 39.306 39.000 -0.046 0.000 1.036 223 F HN 0.067 nan 8.300 nan 0.000 0.481 224 I N 1.527 122.085 120.570 -0.019 0.000 2.352 224 I HA 0.067 4.010 4.170 -0.380 0.000 0.290 224 I C 1.151 177.285 176.117 0.029 0.000 1.036 224 I CA 0.348 61.615 61.300 -0.055 0.000 1.336 224 I CB 1.306 39.306 38.000 0.000 0.000 1.407 224 I HN 0.255 nan 8.210 nan 0.000 0.497 225 T N 0.270 114.854 114.554 0.050 0.000 3.000 225 T HA 0.264 4.386 4.350 -0.380 0.000 0.248 225 T C 0.121 174.928 174.700 0.179 0.000 1.034 225 T CA -0.000 62.182 62.100 0.137 0.000 1.060 225 T CB 0.159 69.146 68.868 0.199 0.000 0.983 225 T HN 0.513 nan 8.240 nan 0.000 0.482 226 D N -0.200 120.313 120.400 0.190 0.000 2.583 226 D HA 0.579 4.992 4.640 -0.380 0.000 0.248 226 D C -1.422 175.032 176.300 0.256 0.000 1.209 226 D CA -0.514 53.624 54.000 0.231 0.000 0.848 226 D CB 1.924 42.881 40.800 0.261 0.000 1.431 226 D HN -0.042 nan 8.370 nan 0.000 0.436 227 T N 0.782 115.495 114.554 0.265 0.000 2.848 227 T HA 0.346 4.468 4.350 -0.380 0.000 0.285 227 T C 0.693 175.464 174.700 0.119 0.000 0.995 227 T CA -0.520 61.693 62.100 0.188 0.000 0.970 227 T CB 1.113 70.179 68.868 0.329 0.000 0.976 227 T HN 0.247 nan 8.240 nan 0.000 0.441 228 L N 1.771 122.899 121.223 -0.159 0.000 2.253 228 L HA 0.284 4.396 4.340 -0.380 0.000 0.205 228 L C 1.019 177.834 176.870 -0.092 0.000 1.078 228 L CA 0.179 54.871 54.840 -0.246 0.000 0.805 228 L CB 0.193 41.845 42.059 -0.677 0.000 0.963 228 L HN 0.739 nan 8.230 nan 0.000 0.459 229 S N -0.765 114.846 115.700 -0.149 0.000 2.552 229 S HA 0.510 4.752 4.470 -0.380 0.000 0.272 229 S C -1.003 173.565 174.600 -0.053 0.000 1.150 229 S CA -0.900 57.277 58.200 -0.037 0.000 0.849 229 S CB 2.629 65.827 63.200 -0.003 0.000 1.113 229 S HN 0.114 nan 8.310 nan 0.000 0.458 230 K N 0.824 121.265 120.400 0.067 0.000 2.571 230 K HA 0.623 4.716 4.320 -0.380 0.000 0.252 230 K C -0.282 176.397 176.600 0.131 0.000 0.956 230 K CA -0.336 56.055 56.287 0.173 0.000 0.822 230 K CB 1.363 34.057 32.500 0.323 0.000 1.286 230 K HN 1.072 nan 8.250 nan 0.000 0.439 231 G N 1.389 110.264 108.800 0.124 0.000 3.222 231 G HA2 0.206 3.938 3.960 -0.380 0.000 0.263 231 G HA3 0.206 3.938 3.960 -0.380 0.000 0.263 231 G C -0.075 174.864 174.900 0.064 0.000 1.312 231 G CA -0.435 44.712 45.100 0.078 0.000 0.934 231 G HN 0.583 nan 8.290 nan 0.000 0.577 232 E N -0.494 119.718 120.200 0.020 0.000 2.150 232 E HA -0.102 4.020 4.350 -0.380 0.000 0.193 232 E C 2.148 178.717 176.600 -0.051 0.000 0.985 232 E CA 1.946 58.327 56.400 -0.032 0.000 0.814 232 E CB 0.034 29.694 29.700 -0.067 0.000 0.752 232 E HN 0.556 nan 8.360 nan 0.000 0.466 233 T N -2.732 111.825 114.554 0.005 0.000 3.016 233 T HA 0.239 4.361 4.350 -0.380 0.000 0.271 233 T C 0.455 175.204 174.700 0.081 0.000 0.968 233 T CA -0.417 61.704 62.100 0.034 0.000 0.891 233 T CB 0.594 69.514 68.868 0.087 0.000 1.149 233 T HN -0.144 nan 8.240 nan 0.000 0.524 234 K N 0.540 120.997 120.400 0.095 0.000 2.541 234 K HA 0.565 4.657 4.320 -0.380 0.000 0.250 234 K C -2.101 174.598 176.600 0.166 0.000 0.950 234 K CA -1.003 55.352 56.287 0.114 0.000 0.805 234 K CB 1.602 34.145 32.500 0.071 0.000 1.166 234 K HN 0.134 nan 8.250 nan 0.000 0.430 235 F N 5.065 125.045 119.950 0.051 0.000 2.436 235 F HA 0.515 4.814 4.527 -0.381 0.000 0.340 235 F C -1.022 174.808 175.800 0.050 0.000 1.113 235 F CA -0.769 57.258 58.000 0.046 0.000 1.022 235 F CB 1.438 40.460 39.000 0.038 0.000 1.128 235 F HN 0.506 nan 8.300 nan 0.000 0.466 236 M N 6.673 125.747 119.600 -0.877 0.000 2.093 236 M HA 0.622 4.874 4.480 -0.380 0.000 0.297 236 M C -0.858 174.829 176.300 -1.021 0.000 0.938 236 M CA -0.085 54.812 55.300 -0.672 0.000 0.920 236 M CB 0.965 33.369 32.600 -0.326 0.000 1.517 236 M HN 0.847 nan 8.290 nan 0.000 0.427 237 G N 2.645 110.943 108.800 -0.837 0.000 2.871 237 G HA2 0.704 4.437 3.960 -0.380 0.000 0.282 237 G HA3 0.704 4.437 3.960 -0.380 0.000 0.282 237 G C -1.912 172.904 174.900 -0.141 0.000 1.212 237 G CA -0.483 44.337 45.100 -0.467 0.000 0.812 237 G HN 0.495 nan 8.290 nan 0.000 0.547 238 V N -0.053 119.871 119.914 0.017 0.000 2.735 238 V HA 0.640 4.532 4.120 -0.380 0.000 0.310 238 V C 0.132 176.170 176.094 -0.092 0.000 1.061 238 V CA -0.612 61.672 62.300 -0.026 0.000 0.913 238 V CB 0.828 32.654 31.823 0.005 0.000 1.005 238 V HN 1.343 nan 8.190 nan 0.000 0.428 239 C N 2.622 121.768 119.300 -0.256 0.000 3.213 239 C HA 0.968 5.201 4.460 -0.380 0.000 0.319 239 C C -0.861 173.794 174.990 -0.559 0.000 1.386 239 C CA -0.648 58.007 59.018 -0.605 0.000 1.494 239 C CB 1.662 28.686 27.740 -1.193 0.000 1.905 239 C HN 1.040 nan 8.230 nan 0.000 0.456 240 Q N 0.684 120.070 119.800 -0.690 0.000 2.327 240 Q HA 0.531 4.643 4.340 -0.380 0.000 0.265 240 Q C -1.889 173.997 176.000 -0.190 0.000 0.993 240 Q CA -0.514 55.034 55.803 -0.425 0.000 0.885 240 Q CB 1.647 30.056 28.738 -0.549 0.000 1.379 240 Q HN 0.896 nan 8.270 nan 0.000 0.408 241 L N 4.868 126.034 121.223 -0.095 0.000 2.439 241 L HA 0.421 4.533 4.340 -0.380 0.000 0.269 241 L C -1.856 175.084 176.870 0.116 0.000 1.179 241 L CA -1.588 53.243 54.840 -0.013 0.000 0.828 241 L CB 0.462 42.256 42.059 -0.442 0.000 1.106 241 L HN 0.539 nan 8.230 nan 0.000 0.467 242 P HA 0.119 nan 4.420 nan 0.000 0.279 242 P C -1.036 176.402 177.300 0.230 0.000 1.239 242 P CA -0.424 62.770 63.100 0.156 0.000 0.789 242 P CB 1.350 33.123 31.700 0.120 0.000 0.933 243 S N 2.099 117.903 115.700 0.173 0.000 2.681 243 S HA 0.518 4.760 4.470 -0.380 0.000 0.299 243 S C 0.033 174.671 174.600 0.062 0.000 1.113 243 S CA -0.839 57.434 58.200 0.121 0.000 1.013 243 S CB 1.526 64.722 63.200 -0.007 0.000 1.076 243 S HN 0.273 nan 8.310 nan 0.000 0.534 244 K N 0.640 121.060 120.400 0.033 0.000 2.127 244 K HA 0.317 4.409 4.320 -0.380 0.000 0.240 244 K C -0.148 176.454 176.600 0.003 0.000 1.024 244 K CA -0.846 55.454 56.287 0.022 0.000 0.918 244 K CB 0.206 32.718 32.500 0.020 0.000 1.108 244 K HN 0.500 nan 8.250 nan 0.000 0.485 245 N N 2.226 120.929 118.700 0.005 0.000 2.356 245 N HA -0.089 4.423 4.740 -0.380 0.000 0.252 245 N C -0.310 175.195 175.510 -0.009 0.000 1.241 245 N CA 0.877 53.926 53.050 -0.001 0.000 0.861 245 N CB 0.191 38.679 38.487 0.002 0.000 1.075 245 N HN 0.560 nan 8.380 nan 0.000 0.461 246 D N -1.482 118.911 120.400 -0.012 0.000 2.921 246 D HA -0.230 4.182 4.640 -0.380 0.000 0.202 246 D C 0.080 176.363 176.300 -0.029 0.000 1.082 246 D CA 1.542 55.532 54.000 -0.017 0.000 1.014 246 D CB -0.986 39.806 40.800 -0.013 0.000 1.120 246 D HN 0.878 nan 8.370 nan 0.000 0.416 247 E N -0.091 120.086 120.200 -0.039 0.000 2.266 247 E HA 0.545 4.667 4.350 -0.380 0.000 0.277 247 E C 0.334 176.881 176.600 -0.089 0.000 1.018 247 E CA -0.484 55.875 56.400 -0.069 0.000 0.840 247 E CB 0.935 30.583 29.700 -0.086 0.000 1.082 247 E HN 0.195 nan 8.360 nan 0.000 0.395 248 K N 3.364 123.702 120.400 -0.103 0.000 2.485 248 K HA 0.018 4.110 4.320 -0.380 0.000 0.277 248 K C 0.193 176.698 176.600 -0.160 0.000 0.990 248 K CA 0.558 56.784 56.287 -0.101 0.000 0.994 248 K CB -0.330 32.114 32.500 -0.093 0.000 0.906 248 K HN 0.751 nan 8.250 nan 0.000 0.488 249 E N 0.602 120.744 120.200 -0.098 0.000 2.349 249 E HA 0.312 4.434 4.350 -0.380 0.000 0.265 249 E C -0.765 175.775 176.600 -0.101 0.000 1.064 249 E CA -0.752 55.591 56.400 -0.095 0.000 0.886 249 E CB 0.360 30.055 29.700 -0.009 0.000 1.036 249 E HN 0.521 nan 8.360 nan 0.000 0.413 250 Y N 1.043 121.319 120.300 -0.040 0.000 2.459 250 Y HA 0.097 4.419 4.550 -0.378 0.000 0.349 250 Y C -1.754 174.107 175.900 -0.065 0.000 1.266 250 Y CA -1.513 56.560 58.100 -0.044 0.000 1.483 250 Y CB -0.119 38.309 38.460 -0.053 0.000 1.362 250 Y HN 0.461 nan 8.280 nan 0.000 0.628 251 P HA 0.114 nan 4.420 nan 0.000 0.274 251 P C -1.199 176.122 177.300 0.035 0.000 1.231 251 P CA -0.207 62.965 63.100 0.119 0.000 0.790 251 P CB 0.478 32.253 31.700 0.125 0.000 0.951 252 H N 1.201 120.263 119.070 -0.014 0.000 2.707 252 H HA 0.351 4.679 4.556 -0.380 0.000 0.359 252 H C 0.552 175.887 175.328 0.012 0.000 1.113 252 H CA 0.552 56.515 56.048 -0.142 0.000 1.422 252 H CB 0.469 29.891 29.762 -0.567 0.000 1.443 252 H HN 0.140 nan 8.280 nan 0.000 0.591 253 R N 2.003 122.518 120.500 0.024 0.000 2.750 253 R HA 0.407 4.519 4.340 -0.380 0.000 0.281 253 R C -0.254 175.930 176.300 -0.193 0.000 0.972 253 R CA -1.109 54.972 56.100 -0.032 0.000 0.912 253 R CB 1.653 31.893 30.300 -0.100 0.000 1.187 253 R HN 0.529 nan 8.270 nan 0.000 0.464 254 R N 1.567 121.806 120.500 -0.436 0.000 2.491 254 R HA 0.363 4.475 4.340 -0.380 0.000 0.283 254 R C 0.034 176.181 176.300 -0.255 0.000 1.072 254 R CA -0.139 55.646 56.100 -0.525 0.000 1.048 254 R CB 0.457 30.344 30.300 -0.687 0.000 0.983 254 R HN 0.639 nan 8.270 nan 0.000 0.450 255 I N 2.149 122.616 120.570 -0.171 0.000 2.619 255 I HA 0.268 4.211 4.170 -0.380 0.000 0.292 255 I C -1.357 174.767 176.117 0.012 0.000 1.100 255 I CA -0.629 60.649 61.300 -0.038 0.000 1.043 255 I CB 2.330 40.365 38.000 0.059 0.000 1.239 255 I HN 0.414 nan 8.210 nan 0.000 0.420 256 D N 8.422 128.873 120.400 0.085 0.000 2.505 256 D HA 0.546 4.958 4.640 -0.380 0.000 0.249 256 D C -0.749 175.748 176.300 0.328 0.000 1.082 256 D CA 0.016 54.125 54.000 0.182 0.000 0.839 256 D CB 2.785 43.728 40.800 0.238 0.000 1.317 256 D HN 0.361 nan 8.370 nan 0.000 0.497 257 I N 1.610 122.392 120.570 0.354 0.000 2.447 257 I HA 0.323 4.265 4.170 -0.380 0.000 0.287 257 I C -0.269 175.990 176.117 0.236 0.000 1.023 257 I CA -0.819 60.674 61.300 0.321 0.000 1.083 257 I CB 1.980 40.143 38.000 0.272 0.000 1.245 257 I HN -0.064 nan 8.210 nan 0.000 0.434 258 R N 5.712 126.305 120.500 0.155 0.000 2.360 258 R HA 0.502 4.614 4.340 -0.380 0.000 0.318 258 R C -1.572 174.778 176.300 0.082 0.000 0.950 258 R CA -0.627 55.475 56.100 0.004 0.000 0.837 258 R CB 1.163 31.237 30.300 -0.377 0.000 1.165 258 R HN 0.554 nan 8.270 nan 0.000 0.458 259 L N 6.024 127.325 121.223 0.130 0.000 2.278 259 L HA 0.520 4.632 4.340 -0.380 0.000 0.287 259 L C -0.976 176.098 176.870 0.340 0.000 1.072 259 L CA 0.228 55.197 54.840 0.217 0.000 0.819 259 L CB 0.355 42.496 42.059 0.137 0.000 1.176 259 L HN 0.704 nan 8.230 nan 0.000 0.435 260 I N 6.481 127.276 120.570 0.376 0.000 2.646 260 I HA 0.444 4.386 4.170 -0.380 0.000 0.299 260 I C -2.141 174.130 176.117 0.257 0.000 1.036 260 I CA -2.401 59.117 61.300 0.363 0.000 1.074 260 I CB 2.442 40.564 38.000 0.204 0.000 1.258 260 I HN 0.504 nan 8.210 nan 0.000 0.430 261 P HA -0.023 nan 4.420 nan 0.000 0.262 261 P C 0.096 177.333 177.300 -0.104 0.000 1.182 261 P CA 0.039 62.854 63.100 -0.476 0.000 0.761 261 P CB 0.600 32.006 31.700 -0.490 0.000 0.795 262 K N 4.423 124.776 120.400 -0.078 0.000 2.074 262 K HA -0.213 3.880 4.320 -0.380 0.000 0.209 262 K C 1.193 177.806 176.600 0.022 0.000 1.048 262 K CA 2.126 58.422 56.287 0.016 0.000 0.926 262 K CB -0.557 31.948 32.500 0.009 0.000 0.713 262 K HN 0.488 nan 8.250 nan 0.000 0.444 263 D N -0.509 119.887 120.400 -0.007 0.000 2.363 263 D HA -0.127 4.285 4.640 -0.380 0.000 0.226 263 D C 0.463 176.815 176.300 0.088 0.000 1.020 263 D CA 0.608 54.631 54.000 0.038 0.000 0.892 263 D CB 0.046 40.853 40.800 0.013 0.000 0.900 263 D HN 0.432 nan 8.370 nan 0.000 0.531 264 Q N -0.703 119.148 119.800 0.084 0.000 2.165 264 Q HA 0.069 4.181 4.340 -0.380 0.000 0.245 264 Q C 0.476 176.555 176.000 0.132 0.000 0.841 264 Q CA -0.534 55.346 55.803 0.129 0.000 1.078 264 Q CB 0.287 29.104 28.738 0.131 0.000 1.169 264 Q HN 0.228 nan 8.270 nan 0.000 0.475 265 Y N 0.221 120.501 120.300 -0.034 0.000 2.081 265 Y HA -0.369 3.958 4.550 -0.372 0.000 0.280 265 Y C 1.223 177.065 175.900 -0.097 0.000 1.163 265 Y CA 1.982 60.008 58.100 -0.123 0.000 1.135 265 Y CB -0.125 38.144 38.460 -0.318 0.000 0.970 265 Y HN 0.162 nan 8.280 nan 0.000 0.498 266 Y N -0.977 119.323 120.300 0.000 0.000 2.165 266 Y HA -0.283 4.034 4.550 -0.388 0.000 0.286 266 Y C 2.949 178.834 175.900 -0.026 0.000 1.155 266 Y CA 1.609 59.670 58.100 -0.065 0.000 1.164 266 Y CB -1.326 37.211 38.460 0.128 0.000 0.978 266 Y HN 0.229 nan 8.280 nan 0.000 0.513 267 C N -0.459 118.947 119.300 0.176 0.000 2.435 267 C HA -0.070 4.163 4.460 -0.380 0.000 0.279 267 C C 2.999 178.040 174.990 0.085 0.000 1.321 267 C CA 1.115 60.215 59.018 0.136 0.000 1.752 267 C CB -1.537 26.274 27.740 0.119 0.000 1.959 267 C HN 0.766 nan 8.230 nan 0.000 0.500 268 G N -0.411 108.397 108.800 0.014 0.000 2.404 268 G HA2 -0.165 3.567 3.960 -0.380 0.000 0.215 268 G HA3 -0.165 3.567 3.960 -0.380 0.000 0.215 268 G C 1.773 176.714 174.900 0.068 0.000 1.174 268 G CA 1.042 46.158 45.100 0.027 0.000 0.780 268 G HN 0.387 nan 8.290 nan 0.000 0.537 269 V N 0.383 120.200 119.914 -0.162 0.000 2.626 269 V HA -0.028 3.864 4.120 -0.380 0.000 0.252 269 V C 2.637 178.775 176.094 0.073 0.000 1.067 269 V CA 1.717 63.952 62.300 -0.109 0.000 1.081 269 V CB -0.035 31.522 31.823 -0.444 0.000 0.686 269 V HN 0.333 nan 8.190 nan 0.000 0.468 270 L N -0.087 121.215 121.223 0.132 0.000 2.005 270 L HA -0.141 3.971 4.340 -0.380 0.000 0.207 270 L C 2.312 179.324 176.870 0.236 0.000 1.072 270 L CA 2.884 57.864 54.840 0.234 0.000 0.744 270 L CB -1.188 41.039 42.059 0.280 0.000 0.895 270 L HN 0.566 nan 8.230 nan 0.000 0.433 271 Y N -0.770 119.608 120.300 0.130 0.000 2.081 271 Y HA -0.325 3.998 4.550 -0.379 0.000 0.280 271 Y C 2.239 178.284 175.900 0.241 0.000 1.163 271 Y CA 2.105 60.284 58.100 0.133 0.000 1.135 271 Y CB -0.921 37.551 38.460 0.019 0.000 0.970 271 Y HN 0.226 nan 8.280 nan 0.000 0.498 272 F N 0.852 120.526 119.950 -0.460 0.000 2.502 272 F HA -0.068 4.227 4.527 -0.386 0.000 0.298 272 F C 2.263 177.917 175.800 -0.244 0.000 1.111 272 F CA 1.551 59.245 58.000 -0.511 0.000 1.445 272 F CB -0.877 38.029 39.000 -0.155 0.000 1.081 272 F HN 0.119 nan 8.300 nan 0.000 0.558 273 T N -0.531 114.017 114.554 -0.010 0.000 3.014 273 T HA 0.230 4.352 4.350 -0.380 0.000 0.263 273 T C 1.374 176.024 174.700 -0.083 0.000 1.078 273 T CA 0.794 62.862 62.100 -0.053 0.000 1.135 273 T CB -0.755 68.110 68.868 -0.004 0.000 0.895 273 T HN 0.480 nan 8.240 nan 0.000 0.480 274 G N 1.698 110.483 108.800 -0.026 0.000 2.575 274 G HA2 -0.286 3.446 3.960 -0.380 0.000 0.267 274 G HA3 -0.286 3.446 3.960 -0.380 0.000 0.267 274 G C 0.434 175.328 174.900 -0.011 0.000 1.264 274 G CA 0.037 45.163 45.100 0.043 0.000 0.935 274 G HN 0.976 nan 8.290 nan 0.000 0.568 275 S N 0.353 116.080 115.700 0.045 0.000 2.634 275 S HA 0.349 4.591 4.470 -0.380 0.000 0.254 275 S C 1.601 176.297 174.600 0.161 0.000 1.299 275 S CA 1.043 59.294 58.200 0.085 0.000 0.974 275 S CB 0.803 64.048 63.200 0.074 0.000 1.001 275 S HN 1.345 nan 8.310 nan 0.000 0.584 276 D N 0.638 121.101 120.400 0.105 0.000 2.097 276 D HA -0.150 4.262 4.640 -0.380 0.000 0.197 276 D C 1.857 178.233 176.300 0.126 0.000 0.984 276 D CA 1.288 55.356 54.000 0.114 0.000 0.826 276 D CB -0.677 40.180 40.800 0.096 0.000 0.973 276 D HN 0.583 nan 8.370 nan 0.000 0.460 277 I N -0.384 120.255 120.570 0.115 0.000 2.394 277 I HA -0.164 3.778 4.170 -0.380 0.000 0.251 277 I C 2.363 178.558 176.117 0.131 0.000 1.136 277 I CA 0.710 62.066 61.300 0.094 0.000 1.425 277 I CB -0.324 37.717 38.000 0.067 0.000 1.079 277 I HN -0.110 nan 8.210 nan 0.000 0.425 278 F N 2.426 122.410 119.950 0.057 0.000 2.134 278 F HA -0.245 4.103 4.527 -0.298 0.000 0.299 278 F C 2.261 178.126 175.800 0.109 0.000 1.097 278 F CA 1.743 59.797 58.000 0.090 0.000 1.264 278 F CB -0.337 38.710 39.000 0.078 0.000 1.001 278 F HN 0.057 nan 8.300 nan 0.000 0.479 279 N N 0.971 119.771 118.700 0.167 0.000 2.120 279 N HA -0.171 4.342 4.740 -0.380 0.000 0.188 279 N C 1.732 177.216 175.510 -0.043 0.000 1.024 279 N CA 1.623 54.708 53.050 0.058 0.000 0.852 279 N CB -0.410 38.184 38.487 0.179 0.000 1.003 279 N HN 0.388 nan 8.380 nan 0.000 0.424 280 K N 0.534 120.938 120.400 0.007 0.000 2.026 280 K HA -0.020 4.072 4.320 -0.380 0.000 0.208 280 K C 1.569 178.144 176.600 -0.042 0.000 1.048 280 K CA 1.019 57.305 56.287 -0.001 0.000 0.929 280 K CB -0.087 32.429 32.500 0.028 0.000 0.713 280 K HN 0.177 nan 8.250 nan 0.000 0.439 281 N N 1.016 119.687 118.700 -0.048 0.000 2.084 281 N HA -0.185 4.327 4.740 -0.380 0.000 0.190 281 N C 1.749 177.206 175.510 -0.087 0.000 1.030 281 N CA 1.288 54.328 53.050 -0.016 0.000 0.849 281 N CB -0.189 38.323 38.487 0.042 0.000 1.012 281 N HN 0.205 nan 8.380 nan 0.000 0.423 282 M N 0.857 120.284 119.600 -0.289 0.000 2.117 282 M HA -0.088 4.165 4.480 -0.380 0.000 0.262 282 M C 1.939 177.983 176.300 -0.426 0.000 1.065 282 M CA 1.417 56.358 55.300 -0.598 0.000 1.114 282 M CB 0.105 32.242 32.600 -0.772 0.000 1.361 282 M HN 0.010 nan 8.290 nan 0.000 0.408 283 R N -0.096 120.258 120.500 -0.243 0.000 2.092 283 R HA -0.064 4.048 4.340 -0.380 0.000 0.231 283 R C 2.254 178.481 176.300 -0.122 0.000 1.119 283 R CA 1.325 57.332 56.100 -0.156 0.000 0.970 283 R CB -0.525 29.729 30.300 -0.076 0.000 0.864 283 R HN 0.481 nan 8.270 nan 0.000 0.440 284 A N 0.434 123.200 122.820 -0.090 0.000 1.898 284 A HA -0.218 3.874 4.320 -0.380 0.000 0.216 284 A C 1.908 179.457 177.584 -0.059 0.000 1.181 284 A CA 1.668 53.676 52.037 -0.048 0.000 0.620 284 A CB -0.642 18.354 19.000 -0.007 0.000 0.819 284 A HN 0.373 nan 8.150 nan 0.000 0.442 285 H N 0.093 119.041 119.070 -0.203 0.000 2.387 285 H HA 0.049 4.381 4.556 -0.373 0.000 0.299 285 H C 2.148 177.324 175.328 -0.253 0.000 1.090 285 H CA 1.727 57.628 56.048 -0.245 0.000 1.332 285 H CB -0.265 29.211 29.762 -0.476 0.000 1.386 285 H HN 0.383 nan 8.280 nan 0.000 0.516 286 A N 0.773 123.400 122.820 -0.322 0.000 1.883 286 A HA -0.146 3.946 4.320 -0.380 0.000 0.217 286 A C 2.574 180.100 177.584 -0.095 0.000 1.186 286 A CA 1.662 53.563 52.037 -0.227 0.000 0.624 286 A CB -0.996 17.904 19.000 -0.166 0.000 0.822 286 A HN 0.480 nan 8.150 nan 0.000 0.444 287 L N -0.718 120.444 121.223 -0.102 0.000 1.989 287 L HA -0.257 3.855 4.340 -0.380 0.000 0.211 287 L C 2.638 179.450 176.870 -0.097 0.000 1.071 287 L CA 1.983 56.777 54.840 -0.077 0.000 0.749 287 L CB -0.787 41.234 42.059 -0.063 0.000 0.890 287 L HN 0.491 nan 8.230 nan 0.000 0.431 288 E N -0.140 119.983 120.200 -0.129 0.000 2.171 288 E HA -0.212 3.910 4.350 -0.380 0.000 0.197 288 E C 1.694 178.209 176.600 -0.142 0.000 0.997 288 E CA 0.866 57.190 56.400 -0.126 0.000 0.810 288 E CB 0.036 29.663 29.700 -0.122 0.000 0.738 288 E HN 0.278 nan 8.360 nan 0.000 0.467 289 K N -0.556 119.736 120.400 -0.179 0.000 2.404 289 K HA 0.068 4.160 4.320 -0.380 0.000 0.194 289 K C 0.858 177.476 176.600 0.030 0.000 1.023 289 K CA 0.636 56.897 56.287 -0.044 0.000 1.094 289 K CB 0.988 33.457 32.500 -0.050 0.000 0.841 289 K HN 0.264 nan 8.250 nan 0.000 0.523 290 G N 1.342 110.083 108.800 -0.097 0.000 2.149 290 G HA2 -0.242 3.490 3.960 -0.380 0.000 0.235 290 G HA3 -0.242 3.490 3.960 -0.380 0.000 0.235 290 G C -0.260 174.312 174.900 -0.547 0.000 1.018 290 G CA -0.213 44.707 45.100 -0.300 0.000 0.728 290 G HN 0.190 nan 8.290 nan 0.000 0.508 291 F N -0.885 118.979 119.950 -0.144 0.000 2.603 291 F HA 0.818 5.125 4.527 -0.366 0.000 0.317 291 F C 0.350 176.069 175.800 -0.136 0.000 1.066 291 F CA -0.545 57.367 58.000 -0.147 0.000 0.941 291 F CB 2.409 41.308 39.000 -0.168 0.000 1.291 291 F HN 0.054 nan 8.300 nan 0.000 0.472 292 T N 2.762 117.359 114.554 0.072 0.000 2.848 292 T HA 0.754 4.876 4.350 -0.380 0.000 0.285 292 T C -1.154 173.552 174.700 0.008 0.000 0.995 292 T CA -0.373 61.733 62.100 0.010 0.000 0.970 292 T CB 0.502 69.362 68.868 -0.013 0.000 0.976 292 T HN 0.453 nan 8.240 nan 0.000 0.441 293 I N 5.436 125.996 120.570 -0.018 0.000 2.465 293 I HA 0.498 4.440 4.170 -0.380 0.000 0.291 293 I C -0.346 175.758 176.117 -0.021 0.000 1.014 293 I CA -0.988 60.300 61.300 -0.021 0.000 1.093 293 I CB 1.999 39.967 38.000 -0.053 0.000 1.267 293 I HN 0.723 nan 8.210 nan 0.000 0.431 294 N N 4.115 122.802 118.700 -0.022 0.000 3.038 294 N HA 0.210 4.722 4.740 -0.380 0.000 0.307 294 N C 0.229 175.648 175.510 -0.152 0.000 1.441 294 N CA -0.888 52.109 53.050 -0.088 0.000 0.772 294 N CB 0.395 38.840 38.487 -0.070 0.000 1.651 294 N HN 0.521 nan 8.380 nan 0.000 0.593 295 E N -0.946 119.000 120.200 -0.425 0.000 2.516 295 E HA -0.126 3.996 4.350 -0.380 0.000 0.199 295 E C -0.073 176.278 176.600 -0.415 0.000 1.069 295 E CA 1.035 57.137 56.400 -0.496 0.000 0.876 295 E CB -0.416 28.671 29.700 -1.022 0.000 0.843 295 E HN 0.668 nan 8.360 nan 0.000 0.530 296 Y N 1.249 121.518 120.300 -0.052 0.000 2.607 296 Y HA 0.160 4.485 4.550 -0.375 0.000 0.276 296 Y C 1.403 177.307 175.900 0.006 0.000 1.117 296 Y CA 0.731 58.816 58.100 -0.026 0.000 1.273 296 Y CB 0.500 38.936 38.460 -0.039 0.000 1.282 296 Y HN 0.138 nan 8.280 nan 0.000 0.514 297 T N -2.261 112.387 114.554 0.157 0.000 2.693 297 T HA 0.491 4.613 4.350 -0.380 0.000 0.304 297 T C -1.492 173.243 174.700 0.059 0.000 1.471 297 T CA -0.751 61.412 62.100 0.105 0.000 0.993 297 T CB 1.504 70.424 68.868 0.087 0.000 1.554 297 T HN 0.035 nan 8.240 nan 0.000 0.496 298 I N 0.464 121.052 120.570 0.031 0.000 2.466 298 I HA 0.718 4.660 4.170 -0.380 0.000 0.289 298 I C -1.214 174.887 176.117 -0.027 0.000 1.026 298 I CA -0.929 60.366 61.300 -0.007 0.000 1.078 298 I CB 1.329 39.294 38.000 -0.057 0.000 1.249 298 I HN 0.708 nan 8.210 nan 0.000 0.429 299 R N 7.671 128.175 120.500 0.007 0.000 2.807 299 R HA 0.603 4.716 4.340 -0.380 0.000 0.276 299 R C -2.724 173.560 176.300 -0.026 0.000 0.979 299 R CA -1.739 54.350 56.100 -0.018 0.000 0.928 299 R CB 1.721 32.007 30.300 -0.024 0.000 1.191 299 R HN 0.374 nan 8.270 nan 0.000 0.471 300 P HA 0.142 nan 4.420 nan 0.000 0.276 300 P C -0.791 176.365 177.300 -0.240 0.000 1.252 300 P CA -0.319 62.582 63.100 -0.332 0.000 0.802 300 P CB 0.950 32.446 31.700 -0.340 0.000 1.035 301 L N 1.388 122.436 121.223 -0.293 0.000 2.272 301 L HA 0.409 4.521 4.340 -0.380 0.000 0.289 301 L C 1.445 178.215 176.870 -0.166 0.000 1.032 301 L CA -0.589 54.140 54.840 -0.185 0.000 0.810 301 L CB 0.958 42.917 42.059 -0.166 0.000 1.205 301 L HN 0.484 nan 8.230 nan 0.000 0.422 302 G N 1.656 110.385 108.800 -0.118 0.000 2.732 302 G HA2 0.250 3.982 3.960 -0.380 0.000 0.244 302 G HA3 0.250 3.982 3.960 -0.380 0.000 0.244 302 G C 1.255 176.102 174.900 -0.088 0.000 1.226 302 G CA 0.070 45.112 45.100 -0.097 0.000 0.860 302 G HN 0.657 nan 8.290 nan 0.000 0.583 303 V N -0.232 119.638 119.914 -0.073 0.000 2.453 303 V HA -0.172 3.720 4.120 -0.380 0.000 0.252 303 V C 2.734 178.795 176.094 -0.055 0.000 1.068 303 V CA 3.504 65.766 62.300 -0.063 0.000 1.070 303 V CB -1.030 30.764 31.823 -0.049 0.000 0.664 303 V HN 0.934 nan 8.190 nan 0.000 0.461 304 T N -4.053 110.471 114.554 -0.051 0.000 3.081 304 T HA 0.445 4.567 4.350 -0.380 0.000 0.250 304 T C 1.502 176.174 174.700 -0.046 0.000 1.100 304 T CA 1.105 63.180 62.100 -0.043 0.000 1.038 304 T CB 0.613 69.460 68.868 -0.036 0.000 0.962 304 T HN 2.027 nan 8.240 nan 0.000 0.516 305 G N 0.462 109.228 108.800 -0.058 0.000 2.184 305 G HA2 -0.171 3.561 3.960 -0.380 0.000 0.206 305 G HA3 -0.171 3.561 3.960 -0.380 0.000 0.206 305 G C 0.036 174.902 174.900 -0.056 0.000 0.995 305 G CA -0.143 44.922 45.100 -0.060 0.000 0.651 305 G HN 0.839 nan 8.290 nan 0.000 0.511 306 V N 1.535 121.418 119.914 -0.053 0.000 2.583 306 V HA 0.741 4.633 4.120 -0.380 0.000 0.287 306 V C 1.042 177.102 176.094 -0.056 0.000 1.051 306 V CA 0.337 62.609 62.300 -0.046 0.000 1.010 306 V CB 0.965 32.765 31.823 -0.039 0.000 0.988 306 V HN 1.594 nan 8.190 nan 0.000 0.478 307 A N 5.280 128.071 122.820 -0.048 0.000 2.520 307 A HA 0.601 4.693 4.320 -0.380 0.000 0.235 307 A C 0.772 178.325 177.584 -0.051 0.000 1.065 307 A CA 0.540 52.547 52.037 -0.051 0.000 0.764 307 A CB 0.071 19.052 19.000 -0.033 0.000 1.002 307 A HN 1.432 nan 8.150 nan 0.000 0.502 308 G N 0.099 108.863 108.800 -0.061 0.000 2.857 308 G HA2 0.532 4.264 3.960 -0.380 0.000 0.217 308 G HA3 0.532 4.264 3.960 -0.380 0.000 0.217 308 G C -0.477 174.399 174.900 -0.040 0.000 1.357 308 G CA -0.529 44.538 45.100 -0.055 0.000 1.033 308 G HN 0.677 nan 8.290 nan 0.000 0.571 309 E N 0.730 120.909 120.200 -0.035 0.000 2.366 309 E HA 0.245 4.368 4.350 -0.380 0.000 0.266 309 E C -2.141 174.446 176.600 -0.021 0.000 1.051 309 E CA -1.503 54.883 56.400 -0.023 0.000 0.884 309 E CB 0.877 30.567 29.700 -0.016 0.000 1.006 309 E HN 0.042 nan 8.360 nan 0.000 0.417 310 P HA -0.009 nan 4.420 nan 0.000 0.264 310 P C -0.385 176.914 177.300 -0.003 0.000 1.183 310 P CA 0.426 63.525 63.100 -0.002 0.000 0.763 310 P CB 0.407 32.117 31.700 0.016 0.000 0.807 311 L N 5.399 126.602 121.223 -0.033 0.000 2.379 311 L HA 0.427 4.539 4.340 -0.380 0.000 0.269 311 L C -1.682 175.241 176.870 0.088 0.000 1.084 311 L CA -2.156 52.665 54.840 -0.032 0.000 0.802 311 L CB 0.546 42.416 42.059 -0.315 0.000 1.175 311 L HN 0.274 nan 8.230 nan 0.000 0.448 312 P HA 0.132 nan 4.420 nan 0.000 0.271 312 P C -1.054 176.395 177.300 0.249 0.000 1.220 312 P CA -0.069 63.137 63.100 0.177 0.000 0.768 312 P CB 1.312 33.098 31.700 0.143 0.000 0.848 313 V N 3.273 123.305 119.914 0.196 0.000 2.638 313 V HA 0.199 4.091 4.120 -0.380 0.000 0.306 313 V C 0.150 176.305 176.094 0.101 0.000 1.052 313 V CA -0.063 62.342 62.300 0.175 0.000 0.885 313 V CB 1.968 33.929 31.823 0.231 0.000 0.999 313 V HN 0.459 nan 8.190 nan 0.000 0.424 314 D N 1.719 122.069 120.400 -0.083 0.000 2.540 314 D HA 0.342 4.754 4.640 -0.380 0.000 0.229 314 D C 0.101 175.922 176.300 -0.799 0.000 1.250 314 D CA 0.519 54.398 54.000 -0.202 0.000 0.817 314 D CB 0.824 41.573 40.800 -0.085 0.000 1.060 314 D HN 0.728 nan 8.370 nan 0.000 0.508 315 S N -1.954 113.136 115.700 -1.017 0.000 2.645 315 S HA 0.169 4.411 4.470 -0.380 0.000 0.268 315 S C 0.340 174.678 174.600 -0.437 0.000 1.110 315 S CA -0.872 56.641 58.200 -1.146 0.000 0.823 315 S CB 1.079 63.959 63.200 -0.533 0.000 1.091 315 S HN -0.096 nan 8.310 nan 0.000 0.466 316 E N 0.782 120.936 120.200 -0.076 0.000 2.150 316 E HA -0.127 3.996 4.350 -0.380 0.000 0.193 316 E C 1.721 178.521 176.600 0.333 0.000 0.985 316 E CA 1.061 57.631 56.400 0.283 0.000 0.814 316 E CB -0.144 29.835 29.700 0.465 0.000 0.752 316 E HN 0.633 nan 8.360 nan 0.000 0.466 317 K N 1.133 121.501 120.400 -0.054 0.000 2.063 317 K HA -0.219 3.873 4.320 -0.380 0.000 0.208 317 K C 1.532 178.178 176.600 0.077 0.000 1.048 317 K CA 1.649 57.878 56.287 -0.097 0.000 0.928 317 K CB 0.046 32.254 32.500 -0.486 0.000 0.713 317 K HN -0.017 nan 8.250 nan 0.000 0.442 318 D N 0.878 121.247 120.400 -0.052 0.000 2.158 318 D HA -0.194 4.218 4.640 -0.380 0.000 0.197 318 D C 1.887 178.167 176.300 -0.035 0.000 0.995 318 D CA 1.368 55.289 54.000 -0.132 0.000 0.846 318 D CB -0.143 40.572 40.800 -0.142 0.000 0.941 318 D HN 0.359 nan 8.370 nan 0.000 0.456 319 I N -0.167 120.521 120.570 0.198 0.000 2.252 319 I HA -0.246 3.696 4.170 -0.380 0.000 0.245 319 I C 2.156 178.381 176.117 0.181 0.000 1.102 319 I CA 0.681 62.132 61.300 0.251 0.000 1.385 319 I CB -0.299 37.836 38.000 0.225 0.000 1.064 319 I HN -0.120 nan 8.210 nan 0.000 0.414 320 F N 1.331 121.370 119.950 0.148 0.000 2.134 320 F HA -0.233 3.996 4.527 -0.495 0.000 0.299 320 F C 2.336 178.203 175.800 0.113 0.000 1.097 320 F CA 1.528 59.654 58.000 0.211 0.000 1.264 320 F CB -0.608 38.615 39.000 0.372 0.000 1.001 320 F HN 0.108 nan 8.300 nan 0.000 0.479 321 D N -0.943 119.575 120.400 0.197 0.000 2.117 321 D HA -0.222 4.191 4.640 -0.380 0.000 0.197 321 D C 2.268 178.533 176.300 -0.059 0.000 0.987 321 D CA 1.431 55.450 54.000 0.030 0.000 0.829 321 D CB -0.755 39.976 40.800 -0.116 0.000 0.961 321 D HN 0.334 nan 8.370 nan 0.000 0.460 322 Y N 1.032 121.240 120.300 -0.154 0.000 2.193 322 Y HA -0.174 4.146 4.550 -0.384 0.000 0.285 322 Y C 2.278 177.770 175.900 -0.681 0.000 1.166 322 Y CA 0.687 58.517 58.100 -0.451 0.000 1.181 322 Y CB -0.160 37.929 38.460 -0.619 0.000 0.976 322 Y HN 0.067 nan 8.280 nan 0.000 0.520 323 I N -1.857 118.529 120.570 -0.307 0.000 3.904 323 I HA 0.161 4.103 4.170 -0.380 0.000 0.333 323 I C -0.099 176.021 176.117 0.005 0.000 1.361 323 I CA -0.011 61.111 61.300 -0.296 0.000 1.116 323 I CB -0.236 37.518 38.000 -0.410 0.000 1.028 323 I HN 0.146 nan 8.210 nan 0.000 0.398 324 Q N 0.211 120.071 119.800 0.100 0.000 2.463 324 Q HA -0.181 3.931 4.340 -0.380 0.000 0.299 324 Q C -1.268 174.990 176.000 0.429 0.000 1.353 324 Q CA 0.573 56.514 55.803 0.230 0.000 0.828 324 Q CB -1.439 27.427 28.738 0.213 0.000 1.157 324 Q HN 0.685 nan 8.270 nan 0.000 0.436 325 W N 1.230 122.631 121.300 0.169 0.000 2.632 325 W HA 0.427 4.832 4.660 -0.425 0.000 0.328 325 W C 0.348 177.020 176.519 0.254 0.000 1.044 325 W CA -1.158 56.297 57.345 0.182 0.000 1.225 325 W CB 1.047 30.619 29.460 0.186 0.000 1.396 325 W HN -0.082 nan 8.180 nan 0.000 0.499 326 K N 2.508 123.088 120.400 0.301 0.000 2.355 326 K HA -0.003 4.089 4.320 -0.380 0.000 0.270 326 K C -0.305 176.425 176.600 0.218 0.000 1.003 326 K CA -0.489 55.916 56.287 0.196 0.000 0.957 326 K CB 0.590 33.129 32.500 0.066 0.000 0.939 326 K HN 0.356 nan 8.250 nan 0.000 0.482 327 Y N 2.515 122.779 120.300 -0.060 0.000 2.712 327 Y HA -0.089 4.501 4.550 0.066 0.000 0.333 327 Y C -0.152 175.525 175.900 -0.373 0.000 1.225 327 Y CA 0.628 58.463 58.100 -0.443 0.000 1.499 327 Y CB 0.472 38.693 38.460 -0.399 0.000 1.288 327 Y HN 0.409 nan 8.280 nan 0.000 0.575 328 R N 4.780 124.513 120.500 -1.278 0.000 2.439 328 R HA 0.230 4.342 4.340 -0.380 0.000 0.310 328 R C -0.568 175.069 176.300 -1.104 0.000 0.955 328 R CA -1.007 54.641 56.100 -0.753 0.000 0.853 328 R CB 1.346 31.530 30.300 -0.194 0.000 1.171 328 R HN 0.630 nan 8.270 nan 0.000 0.449 329 E N 3.036 122.826 120.200 -0.684 0.000 2.418 329 E HA -0.004 4.118 4.350 -0.380 0.000 0.261 329 E C -1.627 174.763 176.600 -0.349 0.000 1.070 329 E CA -1.650 54.484 56.400 -0.444 0.000 0.931 329 E CB 0.573 30.157 29.700 -0.192 0.000 0.954 329 E HN 0.309 nan 8.360 nan 0.000 0.439 330 P HA -0.246 nan 4.420 nan 0.000 0.216 330 P C 1.136 178.305 177.300 -0.219 0.000 1.157 330 P CA 2.263 65.239 63.100 -0.208 0.000 0.880 330 P CB 0.091 31.725 31.700 -0.110 0.000 0.791 331 K N -1.099 119.195 120.400 -0.176 0.000 2.360 331 K HA -0.121 3.971 4.320 -0.380 0.000 0.201 331 K C 0.823 177.327 176.600 -0.161 0.000 1.046 331 K CA 1.557 57.751 56.287 -0.156 0.000 0.945 331 K CB -0.524 31.899 32.500 -0.129 0.000 0.750 331 K HN 0.116 nan 8.250 nan 0.000 0.464 332 D N 0.910 121.191 120.400 -0.198 0.000 2.402 332 D HA 0.082 4.494 4.640 -0.380 0.000 0.216 332 D C 0.421 176.595 176.300 -0.210 0.000 1.128 332 D CA 0.060 53.953 54.000 -0.179 0.000 0.833 332 D CB 0.510 41.207 40.800 -0.172 0.000 0.971 332 D HN 0.293 nan 8.370 nan 0.000 0.503 333 R N -0.057 120.250 120.500 -0.322 0.000 2.507 333 R HA 0.190 4.303 4.340 -0.380 0.000 0.298 333 R C 0.357 176.510 176.300 -0.244 0.000 0.999 333 R CA -0.091 55.688 56.100 -0.535 0.000 1.082 333 R CB 0.583 30.189 30.300 -1.157 0.000 1.246 333 R HN -0.185 nan 8.270 nan 0.000 0.553 334 S N 2.123 117.747 115.700 -0.127 0.000 3.919 334 S HA 0.099 4.341 4.470 -0.380 0.000 0.245 334 S C -0.074 174.532 174.600 0.008 0.000 1.344 334 S CA -0.008 58.160 58.200 -0.053 0.000 0.896 334 S CB -0.032 63.130 63.200 -0.062 0.000 1.557 334 S HN 0.230 nan 8.310 nan 0.000 0.468 335 E N 0.000 120.243 120.200 0.072 0.000 2.725 335 E HA 0.000 4.122 4.350 -0.380 0.000 0.291 335 E CA 0.000 56.451 56.400 0.085 0.000 0.976 335 E CB 0.000 29.788 29.700 0.147 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440