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 1bpy_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 0.000 174.710 174.700 0.017 0.000 1.109 10 T CA 0.000 62.111 62.100 0.018 0.000 1.349 10 T CB 0.000 68.879 68.868 0.019 0.000 0.612 11 L N 4.636 125.878 121.223 0.033 0.000 1.326 11 L HA 0.446 4.449 4.340 -0.562 0.000 0.115 11 L C -0.193 176.718 176.870 0.069 0.000 1.379 11 L CA 1.007 55.869 54.840 0.037 0.000 1.199 11 L CB -0.617 41.453 42.059 0.018 0.000 2.485 11 L HN 0.704 nan 8.230 nan 0.000 0.472 12 N N -0.019 118.726 118.700 0.075 0.000 2.416 12 N HA 0.361 4.764 4.740 -0.562 0.000 0.267 12 N C 1.251 176.793 175.510 0.054 0.000 1.294 12 N CA 0.595 53.700 53.050 0.092 0.000 0.891 12 N CB 0.891 39.448 38.487 0.116 0.000 1.238 12 N HN 0.336 nan 8.380 nan 0.000 0.508 13 G N 0.528 109.360 108.800 0.053 0.000 2.440 13 G HA2 -0.240 3.383 3.960 -0.562 0.000 0.218 13 G HA3 -0.240 3.383 3.960 -0.562 0.000 0.218 13 G C 1.557 176.469 174.900 0.020 0.000 1.154 13 G CA 0.945 46.066 45.100 0.034 0.000 0.767 13 G HN 0.413 nan 8.290 nan 0.000 0.552 14 G N 0.655 109.503 108.800 0.080 0.000 2.462 14 G HA2 -0.136 3.487 3.960 -0.562 0.000 0.220 14 G HA3 -0.136 3.487 3.960 -0.562 0.000 0.220 14 G C 1.714 176.420 174.900 -0.324 0.000 1.121 14 G CA 0.842 46.008 45.100 0.111 0.000 0.758 14 G HN 0.478 nan 8.290 nan 0.000 0.559 15 I N 1.061 121.470 120.570 -0.268 0.000 2.296 15 I HA -0.085 3.748 4.170 -0.562 0.000 0.242 15 I C 3.190 179.157 176.117 -0.250 0.000 1.087 15 I CA 1.535 62.581 61.300 -0.422 0.000 1.393 15 I CB -0.550 37.340 38.000 -0.183 0.000 1.093 15 I HN 0.249 nan 8.210 nan 0.000 0.421 16 T N -1.720 112.765 114.554 -0.115 0.000 2.803 16 T HA -0.195 3.819 4.350 -0.562 0.000 0.269 16 T C 1.507 176.163 174.700 -0.073 0.000 1.052 16 T CA 1.486 63.547 62.100 -0.065 0.000 1.136 16 T CB -0.491 68.366 68.868 -0.019 0.000 0.864 16 T HN 0.177 nan 8.240 nan 0.000 0.467 17 D N 1.200 121.548 120.400 -0.087 0.000 2.092 17 D HA -0.111 4.192 4.640 -0.562 0.000 0.193 17 D C 2.047 178.290 176.300 -0.094 0.000 0.994 17 D CA 1.550 55.512 54.000 -0.063 0.000 0.828 17 D CB -0.549 40.231 40.800 -0.033 0.000 0.963 17 D HN 0.459 nan 8.370 nan 0.000 0.450 18 M N 0.082 119.574 119.600 -0.179 0.000 2.082 18 M HA -0.214 3.929 4.480 -0.562 0.000 0.258 18 M C 1.750 177.948 176.300 -0.170 0.000 1.069 18 M CA 1.370 56.553 55.300 -0.195 0.000 1.102 18 M CB -0.070 32.319 32.600 -0.352 0.000 1.336 18 M HN -0.029 nan 8.290 nan 0.000 0.404 19 L N 0.769 121.909 121.223 -0.138 0.000 2.012 19 L HA -0.176 3.827 4.340 -0.562 0.000 0.210 19 L C 2.539 179.355 176.870 -0.090 0.000 1.073 19 L CA 2.196 56.994 54.840 -0.069 0.000 0.748 19 L CB -1.824 40.251 42.059 0.028 0.000 0.891 19 L HN 0.412 nan 8.230 nan 0.000 0.431 20 T N -1.178 113.351 114.554 -0.042 0.000 2.665 20 T HA -0.265 3.748 4.350 -0.562 0.000 0.268 20 T C 1.825 176.524 174.700 -0.002 0.000 1.035 20 T CA 1.638 63.738 62.100 0.000 0.000 1.151 20 T CB -0.137 68.736 68.868 0.009 0.000 0.862 20 T HN 0.368 nan 8.240 nan 0.000 0.438 21 E N 0.140 120.314 120.200 -0.043 0.000 2.051 21 E HA -0.111 3.902 4.350 -0.562 0.000 0.192 21 E C 2.017 178.581 176.600 -0.060 0.000 0.991 21 E CA 0.688 57.071 56.400 -0.028 0.000 0.799 21 E CB -0.059 29.620 29.700 -0.036 0.000 0.748 21 E HN 0.162 nan 8.360 nan 0.000 0.449 22 L N 0.491 121.578 121.223 -0.226 0.000 2.083 22 L HA -0.113 3.890 4.340 -0.562 0.000 0.209 22 L C 2.367 179.040 176.870 -0.329 0.000 1.083 22 L CA 1.863 56.434 54.840 -0.449 0.000 0.752 22 L CB -1.451 39.959 42.059 -1.083 0.000 0.899 22 L HN 0.193 nan 8.230 nan 0.000 0.433 23 A N -0.732 121.976 122.820 -0.185 0.000 1.968 23 A HA -0.151 3.832 4.320 -0.562 0.000 0.217 23 A C 2.106 179.877 177.584 0.312 0.000 1.169 23 A CA 1.193 53.333 52.037 0.172 0.000 0.638 23 A CB -0.386 18.748 19.000 0.223 0.000 0.812 23 A HN 0.422 nan 8.150 nan 0.000 0.446 24 N N -0.851 117.962 118.700 0.190 0.000 2.188 24 N HA -0.119 4.284 4.740 -0.562 0.000 0.184 24 N C 1.455 177.034 175.510 0.116 0.000 1.018 24 N CA 1.399 54.531 53.050 0.138 0.000 0.858 24 N CB -0.512 38.036 38.487 0.102 0.000 0.989 24 N HN 0.560 nan 8.380 nan 0.000 0.426 25 F N 2.886 122.829 119.950 -0.011 0.000 2.026 25 F HA -0.187 4.003 4.527 -0.563 0.000 0.296 25 F C 2.239 178.044 175.800 0.009 0.000 1.133 25 F CA 1.546 59.538 58.000 -0.013 0.000 1.188 25 F CB -0.272 38.706 39.000 -0.037 0.000 0.968 25 F HN -0.086 nan 8.300 nan 0.000 0.476 26 E N 0.747 121.080 120.200 0.222 0.000 2.086 26 E HA -0.328 3.685 4.350 -0.562 0.000 0.200 26 E C 2.068 178.640 176.600 -0.047 0.000 1.012 26 E CA 2.048 58.509 56.400 0.102 0.000 0.812 26 E CB -0.646 29.264 29.700 0.350 0.000 0.743 26 E HN 0.509 nan 8.360 nan 0.000 0.453 27 K N 1.239 121.624 120.400 -0.024 0.000 2.025 27 K HA -0.106 3.877 4.320 -0.562 0.000 0.207 27 K C 1.640 178.108 176.600 -0.220 0.000 1.049 27 K CA 1.888 58.060 56.287 -0.192 0.000 0.933 27 K CB -0.137 32.077 32.500 -0.477 0.000 0.714 27 K HN 0.064 nan 8.250 nan 0.000 0.438 28 N N -0.374 118.208 118.700 -0.197 0.000 2.173 28 N HA -0.074 4.329 4.740 -0.562 0.000 0.184 28 N C 1.595 176.989 175.510 -0.193 0.000 1.025 28 N CA 1.253 54.200 53.050 -0.171 0.000 0.852 28 N CB 0.109 38.530 38.487 -0.109 0.000 0.998 28 N HN -0.057 nan 8.380 nan 0.000 0.427 29 V N 0.132 119.868 119.914 -0.297 0.000 2.300 29 V HA -0.066 3.717 4.120 -0.562 0.000 0.241 29 V C 2.027 177.891 176.094 -0.384 0.000 1.034 29 V CA 1.458 63.529 62.300 -0.381 0.000 1.021 29 V CB -0.494 30.928 31.823 -0.668 0.000 0.662 29 V HN 0.216 nan 8.190 nan 0.000 0.458 30 S N -1.456 113.936 115.700 -0.513 0.000 2.406 30 S HA -0.129 4.004 4.470 -0.562 0.000 0.228 30 S C 0.989 175.496 174.600 -0.155 0.000 1.020 30 S CA 0.564 58.587 58.200 -0.296 0.000 0.965 30 S CB -0.240 62.830 63.200 -0.217 0.000 0.798 30 S HN 0.646 nan 8.310 nan 0.000 0.488 31 Q N -0.861 118.844 119.800 -0.159 0.000 2.487 31 Q HA -0.203 3.800 4.340 -0.562 0.000 0.279 31 Q C -0.305 175.650 176.000 -0.075 0.000 1.228 31 Q CA 0.409 56.142 55.803 -0.117 0.000 0.873 31 Q CB -1.542 27.134 28.738 -0.104 0.000 1.260 31 Q HN 0.532 nan 8.270 nan 0.000 0.471 32 A N 0.397 123.188 122.820 -0.048 0.000 2.923 32 A HA 0.470 4.453 4.320 -0.562 0.000 0.343 32 A C 0.739 178.341 177.584 0.030 0.000 1.199 32 A CA -0.446 51.598 52.037 0.011 0.000 0.878 32 A CB -0.005 19.037 19.000 0.071 0.000 1.104 32 A HN 0.327 nan 8.150 nan 0.000 0.483 33 I N 0.339 120.871 120.570 -0.064 0.000 2.567 33 I HA -0.202 3.631 4.170 -0.562 0.000 0.257 33 I C 2.040 178.117 176.117 -0.066 0.000 1.184 33 I CA 1.353 62.608 61.300 -0.075 0.000 1.451 33 I CB -0.644 37.214 38.000 -0.235 0.000 1.089 33 I HN 0.597 nan 8.210 nan 0.000 0.441 34 H N 1.387 120.528 119.070 0.118 0.000 2.372 34 H HA 0.078 4.296 4.556 -0.563 0.000 0.301 34 H C 2.022 177.396 175.328 0.077 0.000 1.065 34 H CA 0.996 57.092 56.048 0.080 0.000 1.364 34 H CB -0.162 29.625 29.762 0.041 0.000 1.406 34 H HN 0.373 nan 8.280 nan 0.000 0.521 35 K N 0.484 121.000 120.400 0.194 0.000 2.097 35 K HA -0.169 3.814 4.320 -0.562 0.000 0.206 35 K C 2.164 178.944 176.600 0.300 0.000 1.049 35 K CA 1.107 57.499 56.287 0.175 0.000 0.933 35 K CB -0.254 32.394 32.500 0.246 0.000 0.717 35 K HN 0.238 nan 8.250 nan 0.000 0.442 36 Y N 2.559 122.965 120.300 0.176 0.000 2.114 36 Y HA -0.209 4.005 4.550 -0.560 0.000 0.284 36 Y C 1.541 177.530 175.900 0.148 0.000 1.143 36 Y CA 1.680 59.888 58.100 0.180 0.000 1.135 36 Y CB -0.633 37.873 38.460 0.077 0.000 0.980 36 Y HN 0.064 nan 8.280 nan 0.000 0.499 37 N N 0.338 119.050 118.700 0.020 0.000 2.166 37 N HA -0.173 4.230 4.740 -0.562 0.000 0.186 37 N C 2.014 177.474 175.510 -0.084 0.000 1.019 37 N CA 1.294 54.268 53.050 -0.127 0.000 0.856 37 N CB -0.379 38.122 38.487 0.024 0.000 0.993 37 N HN 0.525 nan 8.380 nan 0.000 0.426 38 A N 0.624 123.421 122.820 -0.038 0.000 1.851 38 A HA -0.206 3.777 4.320 -0.562 0.000 0.216 38 A C 1.716 179.216 177.584 -0.140 0.000 1.195 38 A CA 1.373 53.337 52.037 -0.121 0.000 0.622 38 A CB -1.199 17.670 19.000 -0.218 0.000 0.831 38 A HN 0.312 nan 8.150 nan 0.000 0.444 39 Y N 0.763 121.044 120.300 -0.031 0.000 2.114 39 Y HA -0.311 3.901 4.550 -0.563 0.000 0.282 39 Y C 2.738 178.586 175.900 -0.088 0.000 1.165 39 Y CA 2.215 60.291 58.100 -0.040 0.000 1.148 39 Y CB -0.485 37.978 38.460 0.006 0.000 0.972 39 Y HN 0.426 nan 8.280 nan 0.000 0.504 40 R N 0.623 121.103 120.500 -0.033 0.000 2.075 40 R HA -0.125 3.878 4.340 -0.562 0.000 0.232 40 R C 2.139 178.403 176.300 -0.059 0.000 1.126 40 R CA 1.496 57.537 56.100 -0.099 0.000 0.963 40 R CB -0.588 29.566 30.300 -0.243 0.000 0.858 40 R HN 0.214 nan 8.270 nan 0.000 0.435 41 K N 2.430 122.791 120.400 -0.065 0.000 2.057 41 K HA -0.024 3.959 4.320 -0.562 0.000 0.207 41 K C 2.022 178.611 176.600 -0.019 0.000 1.049 41 K CA 2.043 58.311 56.287 -0.032 0.000 0.931 41 K CB -0.793 31.694 32.500 -0.021 0.000 0.714 41 K HN 0.195 nan 8.250 nan 0.000 0.440 42 A N 1.577 124.382 122.820 -0.025 0.000 1.917 42 A HA -0.044 3.939 4.320 -0.562 0.000 0.219 42 A C 2.543 180.126 177.584 -0.002 0.000 1.182 42 A CA 2.769 54.794 52.037 -0.020 0.000 0.633 42 A CB -0.946 18.038 19.000 -0.025 0.000 0.819 42 A HN 0.592 nan 8.150 nan 0.000 0.448 43 A N 0.061 122.889 122.820 0.013 0.000 1.929 43 A HA -0.020 3.963 4.320 -0.562 0.000 0.216 43 A C 2.479 180.070 177.584 0.011 0.000 1.176 43 A CA 2.083 54.127 52.037 0.012 0.000 0.628 43 A CB -0.882 18.127 19.000 0.015 0.000 0.816 43 A HN 0.916 nan 8.150 nan 0.000 0.444 44 S N 0.475 116.180 115.700 0.009 0.000 2.383 44 S HA -0.154 3.979 4.470 -0.562 0.000 0.227 44 S C 1.862 176.478 174.600 0.028 0.000 1.026 44 S CA 1.490 59.702 58.200 0.019 0.000 0.981 44 S CB -1.426 61.789 63.200 0.025 0.000 0.818 44 S HN 0.953 nan 8.310 nan 0.000 0.472 45 V N 1.997 121.923 119.914 0.019 0.000 2.307 45 V HA -0.056 3.727 4.120 -0.562 0.000 0.245 45 V C 2.505 178.623 176.094 0.039 0.000 1.045 45 V CA 1.439 63.753 62.300 0.023 0.000 1.024 45 V CB -1.376 30.444 31.823 -0.005 0.000 0.651 45 V HN 0.630 nan 8.190 nan 0.000 0.449 46 I N 1.055 121.637 120.570 0.020 0.000 2.756 46 I HA 0.045 3.878 4.170 -0.562 0.000 0.262 46 I C 2.310 178.490 176.117 0.106 0.000 1.225 46 I CA 1.689 63.020 61.300 0.051 0.000 1.472 46 I CB -0.496 37.513 38.000 0.015 0.000 1.094 46 I HN 0.228 nan 8.210 nan 0.000 0.454 47 A N 0.979 123.839 122.820 0.068 0.000 2.014 47 A HA -0.064 3.919 4.320 -0.562 0.000 0.218 47 A C 2.318 179.941 177.584 0.067 0.000 1.163 47 A CA 1.126 53.199 52.037 0.060 0.000 0.652 47 A CB -0.425 18.595 19.000 0.033 0.000 0.808 47 A HN 0.482 nan 8.150 nan 0.000 0.449 48 K N -1.703 118.745 120.400 0.081 0.000 2.305 48 K HA 0.003 3.986 4.320 -0.562 0.000 0.199 48 K C -0.188 176.477 176.600 0.108 0.000 1.047 48 K CA -0.143 56.184 56.287 0.067 0.000 0.976 48 K CB -0.080 32.446 32.500 0.044 0.000 0.765 48 K HN 0.486 nan 8.250 nan 0.000 0.474 49 Y N 3.676 123.981 120.300 0.009 0.000 2.745 49 Y HA -0.027 4.184 4.550 -0.566 0.000 0.335 49 Y C -1.796 174.113 175.900 0.014 0.000 1.212 49 Y CA -2.202 55.919 58.100 0.034 0.000 1.535 49 Y CB 0.715 39.208 38.460 0.054 0.000 1.220 49 Y HN 0.027 nan 8.280 nan 0.000 0.531 50 P HA 0.016 nan 4.420 nan 0.000 0.253 50 P C -0.832 176.030 177.300 -0.730 0.000 1.281 50 P CA 0.990 63.810 63.100 -0.466 0.000 0.792 50 P CB 0.105 31.562 31.700 -0.404 0.000 1.193 51 H N -0.778 117.910 119.070 -0.637 0.000 2.865 51 H HA 0.290 4.509 4.556 -0.562 0.000 0.372 51 H C -0.293 174.950 175.328 -0.140 0.000 1.173 51 H CA -0.940 54.871 56.048 -0.395 0.000 1.147 51 H CB 2.211 31.685 29.762 -0.480 0.000 1.805 51 H HN -0.150 nan 8.280 nan 0.000 0.553 52 K N 2.898 123.361 120.400 0.105 0.000 2.292 52 K HA 0.200 4.183 4.320 -0.562 0.000 0.290 52 K C -0.094 176.617 176.600 0.184 0.000 1.083 52 K CA -0.324 56.039 56.287 0.127 0.000 0.918 52 K CB -0.210 32.340 32.500 0.084 0.000 1.089 52 K HN 0.397 nan 8.250 nan 0.000 0.473 53 I N 4.680 125.395 120.570 0.241 0.000 2.775 53 I HA -0.106 3.727 4.170 -0.562 0.000 0.290 53 I C 1.188 177.393 176.117 0.146 0.000 1.203 53 I CA 0.240 61.675 61.300 0.225 0.000 1.433 53 I CB 0.491 38.614 38.000 0.206 0.000 1.354 53 I HN 0.507 nan 8.210 nan 0.000 0.579 54 K N 3.464 123.932 120.400 0.114 0.000 2.373 54 K HA 0.210 4.193 4.320 -0.562 0.000 0.200 54 K C -0.025 176.614 176.600 0.065 0.000 1.054 54 K CA 0.232 56.566 56.287 0.079 0.000 1.065 54 K CB 0.385 32.920 32.500 0.059 0.000 0.886 54 K HN 0.804 nan 8.250 nan 0.000 0.546 55 S N -2.998 112.741 115.700 0.065 0.000 2.595 55 S HA 0.432 4.565 4.470 -0.562 0.000 0.270 55 S C 0.994 175.618 174.600 0.039 0.000 1.145 55 S CA -0.287 57.943 58.200 0.049 0.000 0.825 55 S CB 0.818 64.037 63.200 0.031 0.000 1.107 55 S HN -0.003 nan 8.310 nan 0.000 0.461 56 G N 1.266 110.087 108.800 0.034 0.000 2.433 56 G HA2 0.086 3.709 3.960 -0.562 0.000 0.216 56 G HA3 0.086 3.709 3.960 -0.562 0.000 0.216 56 G C 1.631 176.528 174.900 -0.005 0.000 1.186 56 G CA 1.358 46.470 45.100 0.020 0.000 0.779 56 G HN 1.513 nan 8.290 nan 0.000 0.543 57 A N 1.087 123.906 122.820 -0.003 0.000 1.881 57 A HA -0.238 3.745 4.320 -0.562 0.000 0.219 57 A C 2.203 179.769 177.584 -0.029 0.000 1.215 57 A CA 2.410 54.439 52.037 -0.013 0.000 0.648 57 A CB -0.819 18.178 19.000 -0.005 0.000 0.832 57 A HN 0.537 nan 8.150 nan 0.000 0.455 58 E N -0.368 119.818 120.200 -0.023 0.000 2.209 58 E HA -0.115 3.898 4.350 -0.562 0.000 0.196 58 E C 1.921 178.452 176.600 -0.115 0.000 0.993 58 E CA 1.091 57.464 56.400 -0.044 0.000 0.819 58 E CB -0.250 29.449 29.700 -0.002 0.000 0.745 58 E HN 0.576 nan 8.360 nan 0.000 0.477 59 A N 0.996 123.759 122.820 -0.096 0.000 1.975 59 A HA -0.066 3.917 4.320 -0.562 0.000 0.215 59 A C 2.042 179.541 177.584 -0.141 0.000 1.170 59 A CA 0.985 52.928 52.037 -0.158 0.000 0.656 59 A CB -0.275 18.665 19.000 -0.100 0.000 0.821 59 A HN 0.147 nan 8.150 nan 0.000 0.449 60 K N 0.430 120.779 120.400 -0.086 0.000 2.127 60 K HA -0.193 3.790 4.320 -0.562 0.000 0.208 60 K C 1.543 178.098 176.600 -0.076 0.000 1.047 60 K CA 1.699 57.946 56.287 -0.067 0.000 0.927 60 K CB -0.159 32.316 32.500 -0.042 0.000 0.716 60 K HN 0.440 nan 8.250 nan 0.000 0.450 61 K N 0.375 120.721 120.400 -0.089 0.000 2.520 61 K HA -0.070 3.913 4.320 -0.562 0.000 0.197 61 K C 0.369 176.911 176.600 -0.098 0.000 1.043 61 K CA 0.444 56.682 56.287 -0.081 0.000 0.944 61 K CB -0.123 32.329 32.500 -0.080 0.000 0.770 61 K HN 0.171 nan 8.250 nan 0.000 0.480 62 L N 1.861 123.004 121.223 -0.133 0.000 2.360 62 L HA 0.278 4.281 4.340 -0.562 0.000 0.271 62 L C -2.246 174.581 176.870 -0.072 0.000 1.057 62 L CA -2.539 52.229 54.840 -0.121 0.000 0.803 62 L CB 0.627 42.577 42.059 -0.182 0.000 1.207 62 L HN -0.180 nan 8.230 nan 0.000 0.445 63 P HA 0.168 nan 4.420 nan 0.000 0.282 63 P C 0.551 177.833 177.300 -0.030 0.000 1.274 63 P CA 0.355 63.439 63.100 -0.026 0.000 0.770 63 P CB 1.368 33.064 31.700 -0.006 0.000 0.867 64 G N 2.293 111.072 108.800 -0.035 0.000 2.349 64 G HA2 -0.205 3.418 3.960 -0.562 0.000 0.213 64 G HA3 -0.205 3.418 3.960 -0.562 0.000 0.213 64 G C -0.076 174.788 174.900 -0.060 0.000 1.044 64 G CA -0.194 44.880 45.100 -0.043 0.000 0.633 64 G HN 0.503 nan 8.290 nan 0.000 0.506 65 V N 2.101 121.978 119.914 -0.062 0.000 2.614 65 V HA 0.615 4.398 4.120 -0.562 0.000 0.291 65 V C 1.221 177.278 176.094 -0.062 0.000 1.049 65 V CA 0.742 63.002 62.300 -0.066 0.000 1.038 65 V CB 1.111 32.889 31.823 -0.075 0.000 0.980 65 V HN 0.914 nan 8.190 nan 0.000 0.481 66 G N 1.840 110.602 108.800 -0.063 0.000 3.175 66 G HA2 0.403 4.026 3.960 -0.562 0.000 0.255 66 G HA3 0.403 4.026 3.960 -0.562 0.000 0.255 66 G C 0.840 175.717 174.900 -0.038 0.000 1.352 66 G CA 0.490 45.558 45.100 -0.054 0.000 1.037 66 G HN 0.617 nan 8.290 nan 0.000 0.556 67 T N -0.881 113.655 114.554 -0.031 0.000 2.737 67 T HA -0.078 3.935 4.350 -0.562 0.000 0.265 67 T C 2.196 176.891 174.700 -0.008 0.000 1.038 67 T CA 2.131 64.221 62.100 -0.017 0.000 1.144 67 T CB -0.410 68.451 68.868 -0.012 0.000 0.866 67 T HN 0.398 nan 8.240 nan 0.000 0.434 68 K N 0.312 120.704 120.400 -0.012 0.000 2.009 68 K HA 0.029 4.012 4.320 -0.562 0.000 0.210 68 K C 2.251 178.866 176.600 0.024 0.000 1.049 68 K CA 1.768 58.060 56.287 0.008 0.000 0.929 68 K CB -0.357 32.147 32.500 0.006 0.000 0.714 68 K HN 0.392 nan 8.250 nan 0.000 0.440 69 I N 0.872 121.445 120.570 0.004 0.000 2.530 69 I HA -0.277 3.556 4.170 -0.562 0.000 0.257 69 I C 2.237 178.370 176.117 0.028 0.000 1.179 69 I CA 0.929 62.248 61.300 0.031 0.000 1.440 69 I CB -0.361 37.632 38.000 -0.012 0.000 1.087 69 I HN 0.218 nan 8.210 nan 0.000 0.440 70 A N 0.278 123.105 122.820 0.012 0.000 1.975 70 A HA -0.104 3.879 4.320 -0.562 0.000 0.215 70 A C 2.119 179.723 177.584 0.033 0.000 1.170 70 A CA 0.783 52.829 52.037 0.015 0.000 0.656 70 A CB -0.239 18.762 19.000 -0.000 0.000 0.821 70 A HN 0.346 nan 8.150 nan 0.000 0.449 71 E N 0.181 120.402 120.200 0.034 0.000 2.152 71 E HA -0.119 3.894 4.350 -0.562 0.000 0.192 71 E C 1.884 178.521 176.600 0.062 0.000 0.983 71 E CA 1.127 57.551 56.400 0.041 0.000 0.818 71 E CB -0.051 29.670 29.700 0.035 0.000 0.758 71 E HN 0.551 nan 8.360 nan 0.000 0.467 72 K N 0.437 120.879 120.400 0.070 0.000 2.057 72 K HA -0.074 3.909 4.320 -0.562 0.000 0.206 72 K C 2.034 178.712 176.600 0.131 0.000 1.050 72 K CA 0.952 57.294 56.287 0.092 0.000 0.935 72 K CB -0.056 32.496 32.500 0.087 0.000 0.715 72 K HN 0.154 nan 8.250 nan 0.000 0.439 73 I N 1.546 122.180 120.570 0.105 0.000 2.454 73 I HA -0.252 3.582 4.170 -0.562 0.000 0.254 73 I C 1.452 177.687 176.117 0.197 0.000 1.156 73 I CA 1.076 62.463 61.300 0.144 0.000 1.433 73 I CB -0.322 37.726 38.000 0.080 0.000 1.082 73 I HN 0.184 nan 8.210 nan 0.000 0.432 74 D N 0.563 121.038 120.400 0.126 0.000 2.120 74 D HA -0.188 4.115 4.640 -0.562 0.000 0.202 74 D C 1.995 178.348 176.300 0.088 0.000 0.972 74 D CA 1.067 55.124 54.000 0.095 0.000 0.837 74 D CB -0.135 40.700 40.800 0.058 0.000 0.989 74 D HN 0.400 nan 8.370 nan 0.000 0.469 75 E N -0.088 120.170 120.200 0.096 0.000 2.077 75 E HA -0.189 3.824 4.350 -0.562 0.000 0.193 75 E C 2.058 178.703 176.600 0.076 0.000 0.989 75 E CA 0.535 56.977 56.400 0.070 0.000 0.800 75 E CB -0.217 29.529 29.700 0.076 0.000 0.746 75 E HN 0.177 nan 8.360 nan 0.000 0.452 76 F N 0.958 120.915 119.950 0.011 0.000 2.069 76 F HA -0.229 3.962 4.527 -0.560 0.000 0.298 76 F C 1.912 177.721 175.800 0.014 0.000 1.113 76 F CA 1.155 59.162 58.000 0.012 0.000 1.214 76 F CB -0.154 38.855 39.000 0.015 0.000 0.978 76 F HN 0.098 nan 8.300 nan 0.000 0.474 77 L N 0.125 121.337 121.223 -0.018 0.000 2.201 77 L HA -0.065 3.938 4.340 -0.562 0.000 0.212 77 L C 2.557 179.336 176.870 -0.152 0.000 1.105 77 L CA 1.683 56.457 54.840 -0.110 0.000 0.775 77 L CB -2.141 39.959 42.059 0.069 0.000 0.913 77 L HN 0.364 nan 8.230 nan 0.000 0.440 78 A N -0.857 121.901 122.820 -0.102 0.000 1.878 78 A HA -0.120 3.863 4.320 -0.562 0.000 0.213 78 A C 2.275 179.788 177.584 -0.118 0.000 1.192 78 A CA 1.747 53.735 52.037 -0.081 0.000 0.619 78 A CB -0.600 18.380 19.000 -0.033 0.000 0.837 78 A HN 0.452 nan 8.150 nan 0.000 0.446 79 T N -5.022 109.447 114.554 -0.143 0.000 3.057 79 T HA 0.392 4.405 4.350 -0.562 0.000 0.254 79 T C 1.473 176.044 174.700 -0.215 0.000 1.094 79 T CA 1.238 63.256 62.100 -0.135 0.000 1.088 79 T CB 0.232 69.056 68.868 -0.073 0.000 0.934 79 T HN 1.729 nan 8.240 nan 0.000 0.497 80 G N 1.094 109.631 108.800 -0.438 0.000 2.176 80 G HA2 -0.180 3.443 3.960 -0.562 0.000 0.253 80 G HA3 -0.180 3.443 3.960 -0.562 0.000 0.253 80 G C 0.037 174.712 174.900 -0.376 0.000 0.979 80 G CA 0.440 45.205 45.100 -0.559 0.000 0.641 80 G HN 0.702 nan 8.290 nan 0.000 0.530 81 K N -1.255 119.035 120.400 -0.183 0.000 2.430 81 K HA 0.850 4.833 4.320 -0.562 0.000 0.268 81 K C -1.216 175.483 176.600 0.164 0.000 1.043 81 K CA -0.962 55.373 56.287 0.079 0.000 0.899 81 K CB 1.692 34.208 32.500 0.025 0.000 1.472 81 K HN 0.443 nan 8.250 nan 0.000 0.451 82 L N 1.368 122.680 121.223 0.149 0.000 2.491 82 L HA 0.398 4.401 4.340 -0.562 0.000 0.267 82 L C 1.272 178.165 176.870 0.039 0.000 0.971 82 L CA -0.367 54.536 54.840 0.105 0.000 0.857 82 L CB 1.607 43.733 42.059 0.113 0.000 1.226 82 L HN 0.681 nan 8.230 nan 0.000 0.408 83 R N 3.187 123.700 120.500 0.022 0.000 2.122 83 R HA -0.239 3.765 4.340 -0.562 0.000 0.236 83 R C 1.750 178.036 176.300 -0.024 0.000 1.129 83 R CA 2.506 58.606 56.100 0.001 0.000 0.925 83 R CB -0.160 30.141 30.300 0.001 0.000 0.850 83 R HN 0.730 nan 8.270 nan 0.000 0.431 84 K N -0.067 120.308 120.400 -0.042 0.000 2.189 84 K HA -0.223 3.761 4.320 -0.562 0.000 0.207 84 K C 2.021 178.534 176.600 -0.145 0.000 1.046 84 K CA 1.794 58.023 56.287 -0.096 0.000 0.928 84 K CB -0.155 32.284 32.500 -0.102 0.000 0.720 84 K HN 0.250 nan 8.250 nan 0.000 0.458 85 L N 1.475 122.636 121.223 -0.103 0.000 2.049 85 L HA -0.099 3.904 4.340 -0.562 0.000 0.203 85 L C 2.223 179.060 176.870 -0.054 0.000 1.074 85 L CA 1.670 56.449 54.840 -0.102 0.000 0.749 85 L CB -0.494 41.534 42.059 -0.052 0.000 0.907 85 L HN 0.129 nan 8.230 nan 0.000 0.439 86 E N 0.139 120.325 120.200 -0.023 0.000 2.038 86 E HA -0.316 3.697 4.350 -0.562 0.000 0.195 86 E C 2.116 178.710 176.600 -0.010 0.000 1.000 86 E CA 1.732 58.130 56.400 -0.005 0.000 0.803 86 E CB -0.393 29.309 29.700 0.004 0.000 0.750 86 E HN 0.538 nan 8.360 nan 0.000 0.448 87 K N 1.027 121.414 120.400 -0.022 0.000 2.063 87 K HA -0.134 3.849 4.320 -0.562 0.000 0.208 87 K C 2.262 178.852 176.600 -0.016 0.000 1.048 87 K CA 1.367 57.644 56.287 -0.017 0.000 0.928 87 K CB -0.315 32.175 32.500 -0.017 0.000 0.713 87 K HN 0.043 nan 8.250 nan 0.000 0.442 88 I N 1.024 121.560 120.570 -0.057 0.000 2.226 88 I HA -0.238 3.595 4.170 -0.562 0.000 0.245 88 I C 2.479 178.618 176.117 0.036 0.000 1.100 88 I CA 1.206 62.489 61.300 -0.030 0.000 1.374 88 I CB -0.251 37.649 38.000 -0.167 0.000 1.057 88 I HN 0.195 nan 8.210 nan 0.000 0.413 89 R N 0.598 121.107 120.500 0.015 0.000 2.211 89 R HA -0.219 3.784 4.340 -0.562 0.000 0.240 89 R C 2.201 178.524 176.300 0.039 0.000 1.144 89 R CA 1.336 57.457 56.100 0.034 0.000 0.992 89 R CB -0.243 30.072 30.300 0.025 0.000 0.869 89 R HN 0.558 nan 8.270 nan 0.000 0.462 90 Q N 1.036 120.856 119.800 0.033 0.000 2.396 90 Q HA -0.056 3.948 4.340 -0.562 0.000 0.209 90 Q C -0.408 175.617 176.000 0.041 0.000 0.906 90 Q CA 0.383 56.205 55.803 0.032 0.000 0.927 90 Q CB 0.181 28.933 28.738 0.023 0.000 1.069 90 Q HN 0.163 nan 8.270 nan 0.000 0.523 91 D N 2.065 122.500 120.400 0.057 0.000 2.417 91 D HA -0.051 4.252 4.640 -0.562 0.000 0.250 91 D C 0.477 176.816 176.300 0.065 0.000 1.166 91 D CA 0.267 54.308 54.000 0.068 0.000 0.881 91 D CB 0.970 41.829 40.800 0.097 0.000 1.164 91 D HN 0.270 nan 8.370 nan 0.000 0.467 92 D N 1.319 121.750 120.400 0.051 0.000 2.123 92 D HA -0.179 4.124 4.640 -0.562 0.000 0.200 92 D C 1.513 177.845 176.300 0.054 0.000 0.976 92 D CA 1.078 55.105 54.000 0.045 0.000 0.831 92 D CB -0.392 40.425 40.800 0.029 0.000 0.974 92 D HN 0.404 nan 8.370 nan 0.000 0.469 93 T N -0.009 114.577 114.554 0.053 0.000 2.684 93 T HA -0.213 3.800 4.350 -0.562 0.000 0.267 93 T C 2.154 176.891 174.700 0.062 0.000 1.036 93 T CA 2.177 64.308 62.100 0.051 0.000 1.148 93 T CB -0.630 68.263 68.868 0.042 0.000 0.863 93 T HN 0.429 nan 8.240 nan 0.000 0.436 94 S N 2.126 117.875 115.700 0.080 0.000 2.359 94 S HA -0.150 3.983 4.470 -0.562 0.000 0.224 94 S C 2.301 176.966 174.600 0.107 0.000 1.035 94 S CA 1.560 59.821 58.200 0.102 0.000 1.018 94 S CB -0.850 62.461 63.200 0.184 0.000 0.876 94 S HN 0.454 nan 8.310 nan 0.000 0.448 95 S N 2.374 118.136 115.700 0.104 0.000 2.400 95 S HA -0.072 4.061 4.470 -0.562 0.000 0.232 95 S C 2.163 176.850 174.600 0.144 0.000 1.025 95 S CA 1.273 59.542 58.200 0.115 0.000 0.993 95 S CB -0.616 62.636 63.200 0.086 0.000 0.808 95 S HN 0.701 nan 8.310 nan 0.000 0.478 96 S N 2.239 118.012 115.700 0.121 0.000 2.357 96 S HA 0.063 4.196 4.470 -0.562 0.000 0.221 96 S C 1.852 176.562 174.600 0.183 0.000 1.031 96 S CA 0.949 59.243 58.200 0.157 0.000 0.982 96 S CB -0.511 62.756 63.200 0.111 0.000 0.853 96 S HN 0.459 nan 8.310 nan 0.000 0.458 97 I N 2.595 123.234 120.570 0.115 0.000 2.208 97 I HA -0.261 3.572 4.170 -0.562 0.000 0.245 97 I C 2.081 178.246 176.117 0.079 0.000 1.097 97 I CA 1.420 62.766 61.300 0.078 0.000 1.363 97 I CB -0.875 37.136 38.000 0.018 0.000 1.051 97 I HN 0.343 nan 8.210 nan 0.000 0.413 98 N N 0.609 119.371 118.700 0.103 0.000 2.120 98 N HA -0.217 4.186 4.740 -0.562 0.000 0.188 98 N C 1.868 177.459 175.510 0.136 0.000 1.024 98 N CA 1.226 54.340 53.050 0.106 0.000 0.852 98 N CB -0.239 38.322 38.487 0.123 0.000 1.003 98 N HN 0.243 nan 8.380 nan 0.000 0.424 99 F N 1.543 121.543 119.950 0.083 0.000 2.051 99 F HA -0.131 4.060 4.527 -0.561 0.000 0.296 99 F C 1.881 177.761 175.800 0.134 0.000 1.122 99 F CA 1.044 59.108 58.000 0.105 0.000 1.201 99 F CB -0.495 38.537 39.000 0.053 0.000 0.978 99 F HN -0.101 nan 8.300 nan 0.000 0.472 100 L N 0.966 122.172 121.223 -0.028 0.000 1.990 100 L HA -0.264 3.739 4.340 -0.562 0.000 0.213 100 L C 2.837 179.666 176.870 -0.069 0.000 1.072 100 L CA 2.625 57.425 54.840 -0.067 0.000 0.755 100 L CB -1.908 40.245 42.059 0.156 0.000 0.889 100 L HN 0.499 nan 8.230 nan 0.000 0.432 101 T N -3.014 111.525 114.554 -0.025 0.000 2.996 101 T HA -0.219 3.794 4.350 -0.562 0.000 0.271 101 T C 1.735 176.416 174.700 -0.031 0.000 1.126 101 T CA 0.998 63.082 62.100 -0.026 0.000 1.103 101 T CB -0.518 68.328 68.868 -0.037 0.000 0.870 101 T HN 0.372 nan 8.240 nan 0.000 0.528 102 R N 0.744 121.211 120.500 -0.055 0.000 2.313 102 R HA 0.252 4.255 4.340 -0.562 0.000 0.199 102 R C -0.081 176.232 176.300 0.021 0.000 0.958 102 R CA -0.023 56.055 56.100 -0.036 0.000 1.047 102 R CB -0.018 30.257 30.300 -0.042 0.000 0.955 102 R HN 0.315 nan 8.270 nan 0.000 0.481 103 V N 1.430 121.388 119.914 0.074 0.000 2.364 103 V HA 0.073 3.856 4.120 -0.562 0.000 0.272 103 V C 0.409 176.591 176.094 0.147 0.000 1.036 103 V CA -0.654 61.748 62.300 0.170 0.000 0.880 103 V CB 1.479 33.391 31.823 0.148 0.000 0.991 103 V HN 0.124 nan 8.190 nan 0.000 0.460 104 S N 4.266 120.098 115.700 0.220 0.000 2.546 104 S HA 0.390 4.523 4.470 -0.562 0.000 0.290 104 S C 1.308 176.080 174.600 0.287 0.000 1.262 104 S CA 0.963 59.323 58.200 0.265 0.000 1.083 104 S CB -0.199 63.246 63.200 0.409 0.000 0.859 104 S HN 1.671 nan 8.310 nan 0.000 0.495 105 G N 4.158 112.901 108.800 -0.094 0.000 2.253 105 G HA2 -0.168 3.455 3.960 -0.562 0.000 0.209 105 G HA3 -0.168 3.455 3.960 -0.562 0.000 0.209 105 G C 0.076 174.885 174.900 -0.153 0.000 0.997 105 G CA -0.072 44.754 45.100 -0.457 0.000 0.640 105 G HN 0.708 nan 8.290 nan 0.000 0.496 106 I N 1.963 122.520 120.570 -0.023 0.000 2.339 106 I HA 0.611 4.444 4.170 -0.562 0.000 0.290 106 I C 0.818 176.910 176.117 -0.042 0.000 0.994 106 I CA -0.122 61.185 61.300 0.012 0.000 1.191 106 I CB 1.326 39.400 38.000 0.123 0.000 1.343 106 I HN 0.223 nan 8.210 nan 0.000 0.458 107 G N 5.730 114.482 108.800 -0.081 0.000 2.818 107 G HA2 0.510 4.133 3.960 -0.562 0.000 0.286 107 G HA3 0.510 4.133 3.960 -0.562 0.000 0.286 107 G C -2.321 172.516 174.900 -0.105 0.000 1.364 107 G CA -1.152 43.888 45.100 -0.100 0.000 0.938 107 G HN 0.277 nan 8.290 nan 0.000 0.490 108 P HA -0.272 nan 4.420 nan 0.000 0.222 108 P C 2.204 179.435 177.300 -0.114 0.000 1.159 108 P CA 2.962 65.993 63.100 -0.114 0.000 0.920 108 P CB 0.020 31.642 31.700 -0.129 0.000 0.793 109 S N -1.093 114.531 115.700 -0.127 0.000 2.387 109 S HA 0.026 4.159 4.470 -0.562 0.000 0.226 109 S C 2.129 176.611 174.600 -0.196 0.000 1.026 109 S CA 0.950 59.068 58.200 -0.136 0.000 0.972 109 S CB -1.360 61.766 63.200 -0.124 0.000 0.814 109 S HN 0.197 nan 8.310 nan 0.000 0.477 110 A N 2.415 125.075 122.820 -0.266 0.000 1.877 110 A HA 0.297 4.281 4.320 -0.562 0.000 0.216 110 A C 2.536 179.831 177.584 -0.482 0.000 1.186 110 A CA 1.727 53.448 52.037 -0.526 0.000 0.620 110 A CB -1.523 17.188 19.000 -0.483 0.000 0.822 110 A HN 0.836 nan 8.150 nan 0.000 0.443 111 A N -0.665 122.058 122.820 -0.161 0.000 2.024 111 A HA -0.171 3.812 4.320 -0.562 0.000 0.220 111 A C 2.228 179.834 177.584 0.037 0.000 1.164 111 A CA 1.803 53.865 52.037 0.042 0.000 0.643 111 A CB -0.425 18.604 19.000 0.048 0.000 0.806 111 A HN 0.565 nan 8.150 nan 0.000 0.451 112 R N 0.055 120.529 120.500 -0.044 0.000 2.100 112 R HA -0.060 3.943 4.340 -0.562 0.000 0.220 112 R C 2.303 178.595 176.300 -0.014 0.000 1.091 112 R CA 1.361 57.448 56.100 -0.022 0.000 0.986 112 R CB -0.201 30.071 30.300 -0.046 0.000 0.888 112 R HN 0.612 nan 8.270 nan 0.000 0.444 113 K N -0.340 120.012 120.400 -0.080 0.000 2.057 113 K HA -0.124 3.859 4.320 -0.562 0.000 0.206 113 K C 1.614 178.247 176.600 0.055 0.000 1.050 113 K CA 1.172 57.421 56.287 -0.063 0.000 0.935 113 K CB -0.263 32.148 32.500 -0.150 0.000 0.715 113 K HN 0.032 nan 8.250 nan 0.000 0.439 114 F N 2.138 122.088 119.950 0.000 0.000 2.102 114 F HA -0.140 4.050 4.527 -0.562 0.000 0.298 114 F C 2.553 178.359 175.800 0.010 0.000 1.105 114 F CA 0.445 58.449 58.000 0.007 0.000 1.239 114 F CB -0.944 38.065 39.000 0.014 0.000 0.991 114 F HN -0.195 nan 8.300 nan 0.000 0.474 115 V N 0.276 120.326 119.914 0.226 0.000 2.287 115 V HA -0.313 3.470 4.120 -0.562 0.000 0.248 115 V C 2.072 178.219 176.094 0.088 0.000 1.053 115 V CA 2.239 64.616 62.300 0.127 0.000 1.027 115 V CB -0.621 31.256 31.823 0.090 0.000 0.646 115 V HN 0.189 nan 8.190 nan 0.000 0.447 116 D N 0.004 120.449 120.400 0.075 0.000 2.149 116 D HA -0.166 4.137 4.640 -0.562 0.000 0.198 116 D C 1.915 178.250 176.300 0.057 0.000 0.990 116 D CA 1.247 55.277 54.000 0.050 0.000 0.839 116 D CB -0.212 40.607 40.800 0.032 0.000 0.948 116 D HN 0.607 nan 8.370 nan 0.000 0.460 117 E N -0.781 119.472 120.200 0.089 0.000 2.403 117 E HA 0.298 4.311 4.350 -0.562 0.000 0.188 117 E C 1.233 177.869 176.600 0.060 0.000 1.056 117 E CA 0.265 56.713 56.400 0.080 0.000 0.892 117 E CB 0.386 30.152 29.700 0.111 0.000 1.049 117 E HN 0.260 nan 8.360 nan 0.000 0.465 118 G N 1.614 110.446 108.800 0.052 0.000 2.205 118 G HA2 -0.315 3.308 3.960 -0.562 0.000 0.261 118 G HA3 -0.315 3.308 3.960 -0.562 0.000 0.261 118 G C 0.351 175.257 174.900 0.009 0.000 0.980 118 G CA -0.041 45.074 45.100 0.025 0.000 0.632 118 G HN 0.310 nan 8.290 nan 0.000 0.533 119 I N 0.662 121.241 120.570 0.014 0.000 2.379 119 I HA 0.365 4.198 4.170 -0.562 0.000 0.290 119 I C 0.930 177.043 176.117 -0.007 0.000 1.063 119 I CA 0.350 61.615 61.300 -0.059 0.000 1.351 119 I CB 1.021 38.894 38.000 -0.211 0.000 1.410 119 I HN 0.106 nan 8.210 nan 0.000 0.505 120 K N 3.709 124.099 120.400 -0.016 0.000 2.637 120 K HA 0.165 4.148 4.320 -0.562 0.000 0.184 120 K C -0.293 176.293 176.600 -0.023 0.000 1.200 120 K CA -0.155 56.151 56.287 0.031 0.000 1.122 120 K CB 1.013 33.523 32.500 0.016 0.000 0.926 120 K HN 0.780 nan 8.250 nan 0.000 0.535 121 T N -2.914 111.587 114.554 -0.089 0.000 2.812 121 T HA 0.270 4.284 4.350 -0.562 0.000 0.294 121 T C 0.408 174.994 174.700 -0.190 0.000 1.159 121 T CA -0.914 61.008 62.100 -0.297 0.000 1.008 121 T CB 1.282 69.986 68.868 -0.273 0.000 1.289 121 T HN -0.056 nan 8.240 nan 0.000 0.514 122 L N 0.654 121.669 121.223 -0.345 0.000 2.191 122 L HA 0.117 4.120 4.340 -0.562 0.000 0.212 122 L C 2.170 178.955 176.870 -0.142 0.000 1.103 122 L CA 1.951 56.699 54.840 -0.153 0.000 0.769 122 L CB -1.158 40.765 42.059 -0.228 0.000 0.908 122 L HN 0.776 nan 8.230 nan 0.000 0.438 123 E N -0.140 119.965 120.200 -0.159 0.000 2.015 123 E HA -0.168 3.845 4.350 -0.562 0.000 0.191 123 E C 1.926 178.460 176.600 -0.109 0.000 0.991 123 E CA 1.449 57.776 56.400 -0.122 0.000 0.802 123 E CB -0.503 29.130 29.700 -0.111 0.000 0.759 123 E HN 0.433 nan 8.360 nan 0.000 0.447 124 D N 0.180 120.513 120.400 -0.112 0.000 2.190 124 D HA -0.156 4.147 4.640 -0.562 0.000 0.200 124 D C 1.925 178.147 176.300 -0.130 0.000 0.992 124 D CA 0.814 54.750 54.000 -0.107 0.000 0.854 124 D CB -0.110 40.628 40.800 -0.104 0.000 0.936 124 D HN 0.173 nan 8.370 nan 0.000 0.462 125 L N 0.140 121.283 121.223 -0.133 0.000 2.131 125 L HA -0.025 3.978 4.340 -0.562 0.000 0.206 125 L C 2.464 179.257 176.870 -0.129 0.000 1.087 125 L CA 0.741 55.485 54.840 -0.160 0.000 0.767 125 L CB -0.160 41.816 42.059 -0.140 0.000 0.917 125 L HN -0.117 nan 8.230 nan 0.000 0.441 126 R N 1.068 121.503 120.500 -0.108 0.000 2.193 126 R HA -0.149 3.854 4.340 -0.562 0.000 0.229 126 R C 1.451 177.702 176.300 -0.082 0.000 1.110 126 R CA 1.162 57.206 56.100 -0.093 0.000 0.988 126 R CB -0.274 29.973 30.300 -0.089 0.000 0.871 126 R HN 0.448 nan 8.270 nan 0.000 0.458 127 K N -0.467 119.883 120.400 -0.082 0.000 2.493 127 K HA 0.174 4.157 4.320 -0.562 0.000 0.207 127 K C 0.255 176.814 176.600 -0.068 0.000 1.033 127 K CA -0.016 56.230 56.287 -0.068 0.000 1.161 127 K CB 0.454 32.917 32.500 -0.061 0.000 0.873 127 K HN -0.053 nan 8.250 nan 0.000 0.491 128 N N 1.495 120.145 118.700 -0.084 0.000 2.547 128 N HA 0.034 4.437 4.740 -0.562 0.000 0.285 128 N C -0.486 174.978 175.510 -0.076 0.000 1.600 128 N CA 0.140 53.142 53.050 -0.081 0.000 0.872 128 N CB 1.193 39.608 38.487 -0.120 0.000 1.412 128 N HN 0.172 nan 8.380 nan 0.000 0.489 129 E N 0.731 120.897 120.200 -0.058 0.000 2.160 129 E HA -0.191 3.822 4.350 -0.562 0.000 0.195 129 E C 1.431 178.026 176.600 -0.008 0.000 0.991 129 E CA 1.340 57.718 56.400 -0.037 0.000 0.810 129 E CB -0.016 29.666 29.700 -0.031 0.000 0.742 129 E HN 0.437 nan 8.360 nan 0.000 0.466 130 D N 0.797 121.192 120.400 -0.009 0.000 2.351 130 D HA -0.193 4.110 4.640 -0.562 0.000 0.216 130 D C 0.988 177.307 176.300 0.031 0.000 0.968 130 D CA 0.904 54.910 54.000 0.010 0.000 0.899 130 D CB -0.139 40.663 40.800 0.003 0.000 0.907 130 D HN 0.142 nan 8.370 nan 0.000 0.514 131 K N -0.441 119.978 120.400 0.031 0.000 2.374 131 K HA 0.247 4.230 4.320 -0.562 0.000 0.196 131 K C 0.647 177.352 176.600 0.175 0.000 1.023 131 K CA -0.157 56.183 56.287 0.088 0.000 1.103 131 K CB 0.704 33.250 32.500 0.076 0.000 0.848 131 K HN 0.159 nan 8.250 nan 0.000 0.528 132 L N 1.069 122.369 121.223 0.129 0.000 2.440 132 L HA 0.283 4.286 4.340 -0.562 0.000 0.262 132 L C 0.403 177.367 176.870 0.157 0.000 1.072 132 L CA -0.971 53.979 54.840 0.184 0.000 0.798 132 L CB 0.736 42.862 42.059 0.111 0.000 1.307 132 L HN 0.221 nan 8.230 nan 0.000 0.475 133 N N -1.867 116.936 118.700 0.172 0.000 2.525 133 N HA 0.092 4.495 4.740 -0.562 0.000 0.288 133 N C 0.634 176.276 175.510 0.220 0.000 1.242 133 N CA -0.641 52.509 53.050 0.167 0.000 0.905 133 N CB 1.254 39.828 38.487 0.144 0.000 1.258 133 N HN 0.559 nan 8.380 nan 0.000 0.551 134 H N 0.157 119.284 119.070 0.096 0.000 2.319 134 H HA -0.211 4.008 4.556 -0.561 0.000 0.297 134 H C 1.844 177.239 175.328 0.112 0.000 1.097 134 H CA 2.426 58.523 56.048 0.082 0.000 1.285 134 H CB -0.780 29.021 29.762 0.065 0.000 1.368 134 H HN 0.830 nan 8.280 nan 0.000 0.495 135 H N -0.019 119.026 119.070 -0.041 0.000 2.252 135 H HA -0.199 4.020 4.556 -0.562 0.000 0.292 135 H C 2.397 177.728 175.328 0.005 0.000 1.082 135 H CA 2.454 58.447 56.048 -0.092 0.000 1.229 135 H CB 0.122 29.855 29.762 -0.048 0.000 1.353 135 H HN 0.587 nan 8.280 nan 0.000 0.488 136 Q N -0.137 119.851 119.800 0.313 0.000 2.170 136 Q HA -0.165 3.838 4.340 -0.562 0.000 0.203 136 Q C 2.488 178.582 176.000 0.158 0.000 0.976 136 Q CA 1.268 57.219 55.803 0.247 0.000 0.858 136 Q CB -0.122 28.747 28.738 0.219 0.000 0.907 136 Q HN 0.426 nan 8.270 nan 0.000 0.433 137 R N 0.539 121.121 120.500 0.137 0.000 2.066 137 R HA -0.123 3.880 4.340 -0.562 0.000 0.232 137 R C 1.976 178.297 176.300 0.035 0.000 1.131 137 R CA 1.126 57.275 56.100 0.082 0.000 0.955 137 R CB 0.009 30.377 30.300 0.114 0.000 0.851 137 R HN 0.177 nan 8.270 nan 0.000 0.432 138 I N 0.327 120.932 120.570 0.058 0.000 2.361 138 I HA -0.103 3.731 4.170 -0.562 0.000 0.251 138 I C 2.332 178.454 176.117 0.008 0.000 1.133 138 I CA 1.435 62.746 61.300 0.018 0.000 1.413 138 I CB -1.652 36.374 38.000 0.044 0.000 1.073 138 I HN 0.338 nan 8.210 nan 0.000 0.424 139 G N 0.661 109.521 108.800 0.100 0.000 2.408 139 G HA2 -0.218 3.405 3.960 -0.562 0.000 0.217 139 G HA3 -0.218 3.405 3.960 -0.562 0.000 0.217 139 G C 1.734 176.669 174.900 0.058 0.000 1.150 139 G CA 0.604 45.802 45.100 0.164 0.000 0.776 139 G HN 0.351 nan 8.290 nan 0.000 0.542 140 L N 0.841 122.086 121.223 0.037 0.000 2.017 140 L HA 0.095 4.098 4.340 -0.562 0.000 0.208 140 L C 2.649 179.461 176.870 -0.097 0.000 1.073 140 L CA 2.526 57.370 54.840 0.006 0.000 0.745 140 L CB -0.654 41.383 42.059 -0.037 0.000 0.894 140 L HN 0.247 nan 8.230 nan 0.000 0.432 141 K N -1.265 118.998 120.400 -0.228 0.000 2.059 141 K HA -0.252 3.732 4.320 -0.562 0.000 0.212 141 K C 1.390 177.580 176.600 -0.682 0.000 1.050 141 K CA 2.280 58.279 56.287 -0.480 0.000 0.927 141 K CB -0.339 31.773 32.500 -0.646 0.000 0.714 141 K HN 0.461 nan 8.250 nan 0.000 0.447 142 Y N -0.492 119.558 120.300 -0.417 0.000 2.493 142 Y HA 0.109 4.323 4.550 -0.561 0.000 0.275 142 Y C 1.155 176.748 175.900 -0.512 0.000 1.183 142 Y CA -0.627 57.072 58.100 -0.669 0.000 1.258 142 Y CB -0.376 37.257 38.460 -1.378 0.000 1.108 142 Y HN 0.065 nan 8.280 nan 0.000 0.521 143 F N 1.216 121.012 119.950 -0.257 0.000 2.064 143 F HA -0.397 3.794 4.527 -0.560 0.000 0.293 143 F C 2.221 178.022 175.800 0.003 0.000 1.086 143 F CA 2.370 60.315 58.000 -0.092 0.000 1.242 143 F CB -0.472 38.504 39.000 -0.040 0.000 0.970 143 F HN 0.162 nan 8.300 nan 0.000 0.494 144 G N -1.967 106.892 108.800 0.098 0.000 2.539 144 G HA2 -0.109 3.514 3.960 -0.562 0.000 0.215 144 G HA3 -0.109 3.514 3.960 -0.562 0.000 0.215 144 G C 1.177 176.092 174.900 0.026 0.000 1.141 144 G CA 0.663 45.780 45.100 0.028 0.000 0.806 144 G HN 0.325 nan 8.290 nan 0.000 0.533 145 D N 0.540 120.979 120.400 0.064 0.000 2.117 145 D HA -0.063 4.240 4.640 -0.562 0.000 0.198 145 D C 2.010 178.470 176.300 0.267 0.000 0.982 145 D CA 0.366 54.453 54.000 0.145 0.000 0.828 145 D CB -0.222 40.682 40.800 0.174 0.000 0.967 145 D HN 0.167 nan 8.370 nan 0.000 0.464 146 F N 1.465 121.405 119.950 -0.017 0.000 2.250 146 F HA -0.082 4.110 4.527 -0.559 0.000 0.301 146 F C 1.927 177.664 175.800 -0.106 0.000 1.077 146 F CA 0.804 58.764 58.000 -0.066 0.000 1.348 146 F CB -0.652 38.306 39.000 -0.070 0.000 1.040 146 F HN 0.123 nan 8.300 nan 0.000 0.509 147 E N 0.056 120.289 120.200 0.054 0.000 2.476 147 E HA -0.007 4.006 4.350 -0.562 0.000 0.191 147 E C 0.279 176.888 176.600 0.015 0.000 1.064 147 E CA 0.112 56.497 56.400 -0.025 0.000 0.866 147 E CB 0.117 29.746 29.700 -0.118 0.000 0.952 147 E HN 0.320 nan 8.360 nan 0.000 0.492 148 K N 1.601 122.032 120.400 0.051 0.000 2.123 148 K HA 0.361 4.344 4.320 -0.562 0.000 0.259 148 K C 0.086 176.706 176.600 0.033 0.000 0.960 148 K CA -0.793 55.522 56.287 0.047 0.000 0.872 148 K CB 1.569 34.110 32.500 0.068 0.000 1.079 148 K HN -0.141 nan 8.250 nan 0.000 0.440 149 R N 2.168 122.684 120.500 0.027 0.000 2.389 149 R HA 0.258 4.261 4.340 -0.562 0.000 0.295 149 R C 0.307 176.619 176.300 0.021 0.000 1.075 149 R CA -0.279 55.831 56.100 0.017 0.000 1.005 149 R CB 0.131 30.442 30.300 0.018 0.000 0.987 149 R HN 0.556 nan 8.270 nan 0.000 0.452 150 I N 5.820 126.394 120.570 0.007 0.000 2.396 150 I HA 0.114 3.947 4.170 -0.562 0.000 0.289 150 I C -1.776 174.350 176.117 0.015 0.000 1.056 150 I CA -2.005 59.297 61.300 0.003 0.000 1.365 150 I CB 0.857 38.841 38.000 -0.026 0.000 1.407 150 I HN 0.179 nan 8.210 nan 0.000 0.509 151 P HA 0.117 nan 4.420 nan 0.000 0.274 151 P C 0.402 177.723 177.300 0.035 0.000 1.237 151 P CA -0.544 62.576 63.100 0.033 0.000 0.793 151 P CB 0.709 32.435 31.700 0.043 0.000 0.977 152 R N 2.101 122.636 120.500 0.058 0.000 2.094 152 R HA -0.206 3.797 4.340 -0.562 0.000 0.239 152 R C 1.511 177.858 176.300 0.078 0.000 1.137 152 R CA 1.840 58.001 56.100 0.102 0.000 0.943 152 R CB -0.953 29.441 30.300 0.157 0.000 0.850 152 R HN 0.336 nan 8.270 nan 0.000 0.433 153 E N 0.724 120.952 120.200 0.048 0.000 2.171 153 E HA -0.219 3.794 4.350 -0.562 0.000 0.197 153 E C 1.886 178.475 176.600 -0.018 0.000 0.997 153 E CA 1.562 57.978 56.400 0.027 0.000 0.810 153 E CB -0.105 29.613 29.700 0.030 0.000 0.738 153 E HN 0.649 nan 8.360 nan 0.000 0.467 154 E N -0.182 119.994 120.200 -0.039 0.000 2.152 154 E HA -0.075 3.938 4.350 -0.562 0.000 0.192 154 E C 2.092 178.602 176.600 -0.149 0.000 0.983 154 E CA 0.488 56.810 56.400 -0.130 0.000 0.818 154 E CB 0.032 29.641 29.700 -0.152 0.000 0.758 154 E HN 0.174 nan 8.360 nan 0.000 0.467 155 M N 0.417 119.948 119.600 -0.116 0.000 2.175 155 M HA -0.118 4.025 4.480 -0.562 0.000 0.264 155 M C 2.304 178.423 176.300 -0.301 0.000 1.063 155 M CA 1.224 56.388 55.300 -0.227 0.000 1.119 155 M CB -0.645 31.850 32.600 -0.175 0.000 1.377 155 M HN 0.175 nan 8.290 nan 0.000 0.415 156 L N -0.383 120.763 121.223 -0.128 0.000 2.131 156 L HA -0.235 3.768 4.340 -0.562 0.000 0.210 156 L C 2.513 179.306 176.870 -0.128 0.000 1.092 156 L CA 1.103 55.892 54.840 -0.085 0.000 0.759 156 L CB -0.864 41.217 42.059 0.036 0.000 0.903 156 L HN 0.414 nan 8.230 nan 0.000 0.435 157 Q N 0.102 119.821 119.800 -0.136 0.000 2.046 157 Q HA -0.157 3.846 4.340 -0.562 0.000 0.200 157 Q C 2.288 178.166 176.000 -0.204 0.000 0.975 157 Q CA 1.405 57.118 55.803 -0.150 0.000 0.836 157 Q CB -0.258 28.384 28.738 -0.159 0.000 0.896 157 Q HN 0.554 nan 8.270 nan 0.000 0.428 158 M N 0.851 120.323 119.600 -0.213 0.000 2.159 158 M HA -0.206 3.938 4.480 -0.562 0.000 0.263 158 M C 2.387 178.476 176.300 -0.352 0.000 1.063 158 M CA 1.576 56.721 55.300 -0.258 0.000 1.110 158 M CB -0.483 32.105 32.600 -0.021 0.000 1.374 158 M HN 0.217 nan 8.290 nan 0.000 0.411 159 Q N 1.148 120.768 119.800 -0.299 0.000 2.030 159 Q HA -0.266 3.737 4.340 -0.562 0.000 0.204 159 Q C 1.834 177.699 176.000 -0.225 0.000 0.986 159 Q CA 2.053 57.690 55.803 -0.277 0.000 0.843 159 Q CB -0.193 28.369 28.738 -0.294 0.000 0.904 159 Q HN 0.411 nan 8.270 nan 0.000 0.420 160 D N 0.068 120.348 120.400 -0.200 0.000 2.158 160 D HA -0.168 4.135 4.640 -0.562 0.000 0.197 160 D C 1.879 178.056 176.300 -0.205 0.000 0.995 160 D CA 1.250 55.153 54.000 -0.161 0.000 0.846 160 D CB -0.130 40.594 40.800 -0.128 0.000 0.941 160 D HN 0.412 nan 8.370 nan 0.000 0.456 161 I N 0.406 120.789 120.570 -0.312 0.000 2.133 161 I HA -0.235 3.598 4.170 -0.562 0.000 0.238 161 I C 2.613 178.479 176.117 -0.418 0.000 1.074 161 I CA 0.914 61.970 61.300 -0.406 0.000 1.342 161 I CB -0.523 37.104 38.000 -0.623 0.000 1.053 161 I HN -0.040 nan 8.210 nan 0.000 0.404 162 V N -0.265 119.351 119.914 -0.497 0.000 2.287 162 V HA -0.269 3.514 4.120 -0.562 0.000 0.248 162 V C 2.456 178.425 176.094 -0.208 0.000 1.053 162 V CA 1.433 63.533 62.300 -0.333 0.000 1.027 162 V CB -1.129 30.561 31.823 -0.222 0.000 0.646 162 V HN 0.284 nan 8.190 nan 0.000 0.447 163 L N 0.744 121.861 121.223 -0.176 0.000 1.955 163 L HA -0.169 3.834 4.340 -0.562 0.000 0.213 163 L C 2.765 179.576 176.870 -0.099 0.000 1.072 163 L CA 2.428 57.204 54.840 -0.107 0.000 0.755 163 L CB -1.758 40.253 42.059 -0.080 0.000 0.888 163 L HN 0.455 nan 8.230 nan 0.000 0.432 164 N N -0.171 118.460 118.700 -0.114 0.000 2.137 164 N HA -0.203 4.200 4.740 -0.562 0.000 0.190 164 N C 1.659 177.111 175.510 -0.096 0.000 1.017 164 N CA 1.125 54.119 53.050 -0.093 0.000 0.859 164 N CB -0.017 38.410 38.487 -0.100 0.000 1.002 164 N HN 0.344 nan 8.380 nan 0.000 0.428 165 E N 0.685 120.802 120.200 -0.138 0.000 2.072 165 E HA -0.062 3.951 4.350 -0.562 0.000 0.191 165 E C 2.269 178.793 176.600 -0.127 0.000 0.985 165 E CA 0.395 56.713 56.400 -0.137 0.000 0.801 165 E CB -0.472 29.121 29.700 -0.178 0.000 0.750 165 E HN 0.132 nan 8.360 nan 0.000 0.452 166 V N 1.883 121.710 119.914 -0.145 0.000 2.295 166 V HA -0.268 3.515 4.120 -0.562 0.000 0.246 166 V C 2.574 178.649 176.094 -0.032 0.000 1.049 166 V CA 2.059 64.258 62.300 -0.169 0.000 1.024 166 V CB -0.522 31.193 31.823 -0.179 0.000 0.648 166 V HN 0.260 nan 8.190 nan 0.000 0.447 167 K N 0.294 120.694 120.400 -0.001 0.000 2.074 167 K HA -0.265 3.718 4.320 -0.562 0.000 0.209 167 K C 2.207 178.835 176.600 0.046 0.000 1.048 167 K CA 1.845 58.159 56.287 0.044 0.000 0.926 167 K CB -0.154 32.354 32.500 0.014 0.000 0.713 167 K HN 0.429 nan 8.250 nan 0.000 0.444 168 K N 0.301 120.704 120.400 0.005 0.000 2.057 168 K HA -0.122 3.861 4.320 -0.562 0.000 0.207 168 K C 2.090 178.708 176.600 0.030 0.000 1.049 168 K CA 1.406 57.696 56.287 0.005 0.000 0.931 168 K CB -0.258 32.228 32.500 -0.024 0.000 0.714 168 K HN 0.110 nan 8.250 nan 0.000 0.440 169 V N 0.744 120.674 119.914 0.027 0.000 2.427 169 V HA -0.129 3.654 4.120 -0.562 0.000 0.248 169 V C -0.134 176.083 176.094 0.204 0.000 1.051 169 V CA 1.647 63.995 62.300 0.080 0.000 1.048 169 V CB 0.088 31.914 31.823 0.005 0.000 0.666 169 V HN 0.289 nan 8.190 nan 0.000 0.456 170 D N -1.802 118.796 120.400 0.330 0.000 2.548 170 D HA 0.214 4.518 4.640 -0.562 0.000 0.214 170 D C 0.573 177.037 176.300 0.273 0.000 1.345 170 D CA 0.381 54.562 54.000 0.302 0.000 0.945 170 D CB 1.605 42.503 40.800 0.163 0.000 1.499 170 D HN -0.000 nan 8.370 nan 0.000 0.579 171 S N 2.274 118.058 115.700 0.140 0.000 2.400 171 S HA -0.233 3.900 4.470 -0.562 0.000 0.234 171 S C 1.413 176.064 174.600 0.085 0.000 1.049 171 S CA 1.709 59.962 58.200 0.090 0.000 1.039 171 S CB 0.108 63.337 63.200 0.049 0.000 0.856 171 S HN 0.561 nan 8.310 nan 0.000 0.465 172 E N -1.147 119.092 120.200 0.066 0.000 2.208 172 E HA -0.047 3.966 4.350 -0.562 0.000 0.193 172 E C -0.041 176.591 176.600 0.053 0.000 0.988 172 E CA 0.231 56.621 56.400 -0.017 0.000 0.828 172 E CB -0.054 29.539 29.700 -0.178 0.000 0.763 172 E HN 0.533 nan 8.360 nan 0.000 0.478 173 Y N 0.581 120.992 120.300 0.185 0.000 2.550 173 Y HA 0.035 4.247 4.550 -0.563 0.000 0.343 173 Y C 0.598 176.543 175.900 0.076 0.000 1.245 173 Y CA 0.575 58.781 58.100 0.175 0.000 1.462 173 Y CB 0.414 38.944 38.460 0.117 0.000 1.340 173 Y HN -0.106 nan 8.280 nan 0.000 0.604 174 I N 2.456 123.192 120.570 0.277 0.000 2.534 174 I HA 0.498 4.331 4.170 -0.562 0.000 0.286 174 I C -0.857 175.354 176.117 0.156 0.000 1.094 174 I CA -0.862 60.524 61.300 0.143 0.000 1.055 174 I CB 1.577 39.605 38.000 0.047 0.000 1.225 174 I HN 0.580 nan 8.210 nan 0.000 0.435 175 A N 3.851 126.740 122.820 0.114 0.000 2.330 175 A HA 0.885 4.868 4.320 -0.562 0.000 0.327 175 A C -0.228 177.424 177.584 0.114 0.000 1.155 175 A CA -0.558 51.544 52.037 0.110 0.000 0.803 175 A CB 1.536 20.565 19.000 0.049 0.000 1.208 175 A HN 0.687 nan 8.150 nan 0.000 0.477 176 T N -0.401 114.249 114.554 0.160 0.000 2.921 176 T HA 0.532 4.545 4.350 -0.562 0.000 0.297 176 T C -0.892 173.908 174.700 0.167 0.000 1.013 176 T CA -0.508 61.694 62.100 0.171 0.000 0.990 176 T CB 1.019 70.023 68.868 0.227 0.000 1.023 176 T HN 0.634 nan 8.240 nan 0.000 0.447 177 V N 4.673 124.675 119.914 0.147 0.000 2.427 177 V HA 0.245 4.028 4.120 -0.562 0.000 0.268 177 V C 1.028 177.237 176.094 0.191 0.000 1.046 177 V CA -0.418 61.955 62.300 0.122 0.000 0.970 177 V CB -0.731 31.090 31.823 -0.003 0.000 1.001 177 V HN 1.165 nan 8.190 nan 0.000 0.476 178 C N 3.665 122.996 119.300 0.052 0.000 1.664 178 C HA 0.827 4.950 4.460 -0.562 0.000 0.147 178 C C 1.741 176.673 174.990 -0.096 0.000 2.948 178 C CA 0.227 59.226 59.018 -0.030 0.000 1.904 178 C CB -0.685 27.021 27.740 -0.057 0.000 2.561 178 C HN 1.142 nan 8.230 nan 0.000 0.278 179 G N 1.038 109.677 108.800 -0.268 0.000 2.546 179 G HA2 -0.309 3.314 3.960 -0.562 0.000 0.346 179 G HA3 -0.309 3.314 3.960 -0.562 0.000 0.346 179 G C 1.082 175.922 174.900 -0.100 0.000 1.334 179 G CA 1.476 46.435 45.100 -0.235 0.000 0.925 179 G HN 1.597 nan 8.290 nan 0.000 0.537 180 S N -1.161 114.491 115.700 -0.079 0.000 2.428 180 S HA -0.275 3.858 4.470 -0.562 0.000 0.240 180 S C 2.013 176.610 174.600 -0.006 0.000 1.036 180 S CA 2.461 60.633 58.200 -0.046 0.000 1.009 180 S CB -0.405 62.775 63.200 -0.034 0.000 0.803 180 S HN 1.269 nan 8.310 nan 0.000 0.486 181 F N 3.043 122.932 119.950 -0.102 0.000 2.051 181 F HA -0.026 4.169 4.527 -0.554 0.000 0.296 181 F C 2.689 178.450 175.800 -0.065 0.000 1.122 181 F CA 1.735 59.689 58.000 -0.077 0.000 1.201 181 F CB -0.649 38.306 39.000 -0.074 0.000 0.978 181 F HN 0.115 nan 8.300 nan 0.000 0.472 182 R N 0.470 120.909 120.500 -0.102 0.000 2.127 182 R HA -0.123 3.880 4.340 -0.562 0.000 0.238 182 R C 1.748 177.927 176.300 -0.203 0.000 1.134 182 R CA 1.333 57.334 56.100 -0.164 0.000 0.975 182 R CB -0.268 30.026 30.300 -0.009 0.000 0.865 182 R HN 0.266 nan 8.270 nan 0.000 0.447 183 R N -0.184 120.212 120.500 -0.173 0.000 2.541 183 R HA 0.056 4.059 4.340 -0.562 0.000 0.245 183 R C 0.620 176.807 176.300 -0.188 0.000 1.154 183 R CA 0.536 56.533 56.100 -0.171 0.000 1.179 183 R CB 0.093 30.305 30.300 -0.148 0.000 1.189 183 R HN 0.511 nan 8.270 nan 0.000 0.526 184 G N 1.034 109.673 108.800 -0.268 0.000 2.212 184 G HA2 -0.385 3.238 3.960 -0.562 0.000 0.267 184 G HA3 -0.385 3.238 3.960 -0.562 0.000 0.267 184 G C 0.436 175.225 174.900 -0.185 0.000 1.002 184 G CA 0.407 45.345 45.100 -0.270 0.000 0.729 184 G HN 0.580 nan 8.290 nan 0.000 0.517 185 A N -0.620 122.116 122.820 -0.141 0.000 2.547 185 A HA 0.480 4.463 4.320 -0.562 0.000 0.233 185 A C 1.348 178.913 177.584 -0.031 0.000 1.067 185 A CA 0.920 52.917 52.037 -0.066 0.000 0.763 185 A CB 0.318 19.300 19.000 -0.031 0.000 1.007 185 A HN 0.301 nan 8.150 nan 0.000 0.506 186 E N -0.251 119.941 120.200 -0.014 0.000 2.442 186 E HA 0.052 4.065 4.350 -0.562 0.000 0.195 186 E C 0.006 176.623 176.600 0.029 0.000 1.030 186 E CA 1.096 57.499 56.400 0.006 0.000 0.869 186 E CB 0.048 29.747 29.700 -0.002 0.000 0.857 186 E HN 0.739 nan 8.360 nan 0.000 0.505 187 S N -1.025 114.692 115.700 0.029 0.000 2.584 187 S HA 0.452 4.585 4.470 -0.562 0.000 0.280 187 S C -0.222 174.394 174.600 0.027 0.000 1.162 187 S CA -0.796 57.423 58.200 0.033 0.000 0.951 187 S CB 1.678 64.891 63.200 0.022 0.000 1.108 187 S HN -0.137 nan 8.310 nan 0.000 0.464 188 S N 1.622 117.341 115.700 0.032 0.000 2.552 188 S HA 0.778 4.911 4.470 -0.562 0.000 0.271 188 S C 1.324 175.916 174.600 -0.013 0.000 1.168 188 S CA -0.131 58.076 58.200 0.013 0.000 1.026 188 S CB 0.382 63.595 63.200 0.022 0.000 1.120 188 S HN 1.168 nan 8.310 nan 0.000 0.514 189 G N -0.487 108.291 108.800 -0.036 0.000 2.659 189 G HA2 0.368 3.991 3.960 -0.562 0.000 0.197 189 G HA3 0.368 3.991 3.960 -0.562 0.000 0.197 189 G C -0.460 174.390 174.900 -0.084 0.000 1.099 189 G CA 0.319 45.388 45.100 -0.051 0.000 0.759 189 G HN 0.702 nan 8.290 nan 0.000 0.715 190 D N -1.389 118.956 120.400 -0.092 0.000 2.779 190 D HA 0.381 4.684 4.640 -0.562 0.000 0.331 190 D C -0.679 175.552 176.300 -0.115 0.000 1.331 190 D CA -0.789 53.137 54.000 -0.123 0.000 0.866 190 D CB 0.657 41.361 40.800 -0.161 0.000 1.409 190 D HN 0.088 nan 8.370 nan 0.000 0.486 191 M N 0.418 119.947 119.600 -0.119 0.000 2.205 191 M HA 0.489 4.632 4.480 -0.562 0.000 0.344 191 M C -1.766 174.464 176.300 -0.117 0.000 1.085 191 M CA -0.207 55.028 55.300 -0.108 0.000 1.001 191 M CB 1.348 33.909 32.600 -0.064 0.000 1.626 191 M HN 0.213 nan 8.290 nan 0.000 0.442 192 D N 5.187 125.476 120.400 -0.184 0.000 2.492 192 D HA 0.407 4.710 4.640 -0.562 0.000 0.248 192 D C -1.168 175.054 176.300 -0.130 0.000 1.101 192 D CA -0.274 53.530 54.000 -0.327 0.000 0.840 192 D CB 2.446 42.712 40.800 -0.890 0.000 1.209 192 D HN 0.426 nan 8.370 nan 0.000 0.524 193 V N 2.980 122.990 119.914 0.159 0.000 2.378 193 V HA 0.258 4.041 4.120 -0.562 0.000 0.288 193 V C -0.145 176.222 176.094 0.455 0.000 1.016 193 V CA -0.818 61.631 62.300 0.248 0.000 0.840 193 V CB 1.716 33.633 31.823 0.157 0.000 0.994 193 V HN 0.363 nan 8.190 nan 0.000 0.431 194 L N 6.083 127.552 121.223 0.410 0.000 2.289 194 L HA 0.765 4.768 4.340 -0.562 0.000 0.285 194 L C -0.754 176.278 176.870 0.270 0.000 1.049 194 L CA -0.022 55.050 54.840 0.386 0.000 0.804 194 L CB 1.405 43.717 42.059 0.422 0.000 1.195 194 L HN 0.666 nan 8.230 nan 0.000 0.428 195 L N 4.417 125.783 121.223 0.239 0.000 2.388 195 L HA 0.904 4.907 4.340 -0.562 0.000 0.264 195 L C -0.702 176.339 176.870 0.286 0.000 0.998 195 L CA 0.229 55.209 54.840 0.233 0.000 0.817 195 L CB 2.437 44.600 42.059 0.174 0.000 1.338 195 L HN 0.830 nan 8.230 nan 0.000 0.414 196 T N -0.473 114.265 114.554 0.307 0.000 2.864 196 T HA 0.551 4.564 4.350 -0.562 0.000 0.299 196 T C -1.387 173.512 174.700 0.332 0.000 1.166 196 T CA -0.639 61.649 62.100 0.313 0.000 1.007 196 T CB 1.451 70.441 68.868 0.204 0.000 1.219 196 T HN 0.861 nan 8.240 nan 0.000 0.506 197 H N 1.094 120.251 119.070 0.144 0.000 3.026 197 H HA 0.294 4.513 4.556 -0.562 0.000 0.352 197 H C -2.548 172.782 175.328 0.003 0.000 1.090 197 H CA -1.594 54.442 56.048 -0.020 0.000 1.268 197 H CB 2.576 32.211 29.762 -0.212 0.000 1.816 197 H HN 0.354 nan 8.280 nan 0.000 0.518 198 P HA -0.287 nan 4.420 nan 0.000 0.219 198 P C 1.641 178.862 177.300 -0.131 0.000 1.159 198 P CA 2.466 65.391 63.100 -0.293 0.000 0.944 198 P CB -0.112 31.340 31.700 -0.414 0.000 0.792 199 S N -1.935 113.684 115.700 -0.136 0.000 2.428 199 S HA -0.198 3.935 4.470 -0.562 0.000 0.240 199 S C 0.593 175.328 174.600 0.225 0.000 1.036 199 S CA 0.759 59.030 58.200 0.119 0.000 1.009 199 S CB -0.806 62.600 63.200 0.345 0.000 0.803 199 S HN 0.112 nan 8.310 nan 0.000 0.486 200 F N 2.490 122.501 119.950 0.101 0.000 2.375 200 F HA 0.572 4.761 4.527 -0.562 0.000 0.361 200 F C -0.087 175.748 175.800 0.057 0.000 1.117 200 F CA -0.422 57.626 58.000 0.079 0.000 1.037 200 F CB 1.217 40.279 39.000 0.104 0.000 1.192 200 F HN 0.062 nan 8.300 nan 0.000 0.452 201 T N 0.508 114.896 114.554 -0.277 0.000 2.887 201 T HA 0.295 4.308 4.350 -0.562 0.000 0.292 201 T C 0.873 175.352 174.700 -0.367 0.000 1.087 201 T CA -0.158 61.747 62.100 -0.324 0.000 1.009 201 T CB 1.156 69.945 68.868 -0.133 0.000 1.203 201 T HN 0.536 nan 8.240 nan 0.000 0.518 202 S N -0.136 115.398 115.700 -0.277 0.000 2.481 202 S HA -0.178 3.955 4.470 -0.562 0.000 0.253 202 S C 0.603 175.111 174.600 -0.152 0.000 0.998 202 S CA 1.476 59.542 58.200 -0.222 0.000 0.972 202 S CB -0.969 62.142 63.200 -0.149 0.000 0.751 202 S HN 1.047 nan 8.310 nan 0.000 0.515 203 E N -0.796 119.337 120.200 -0.113 0.000 4.230 203 E HA 0.487 4.500 4.350 -0.562 0.000 0.218 203 E C 0.348 176.936 176.600 -0.021 0.000 1.140 203 E CA -0.186 56.181 56.400 -0.055 0.000 1.405 203 E CB 0.221 29.894 29.700 -0.044 0.000 1.193 203 E HN 0.060 nan 8.360 nan 0.000 0.423 204 S N 0.018 115.719 115.700 0.002 0.000 2.439 204 S HA 0.013 4.146 4.470 -0.562 0.000 0.224 204 S C 0.469 175.128 174.600 0.099 0.000 1.029 204 S CA 0.915 59.155 58.200 0.066 0.000 0.946 204 S CB -0.105 63.180 63.200 0.141 0.000 0.797 204 S HN 0.536 nan 8.310 nan 0.000 0.504 205 T N 2.596 117.210 114.554 0.100 0.000 4.221 205 T HA -0.149 3.864 4.350 -0.562 0.000 0.343 205 T C -0.306 174.461 174.700 0.112 0.000 0.755 205 T CA 0.699 62.846 62.100 0.077 0.000 1.949 205 T CB -1.542 67.356 68.868 0.050 0.000 1.874 205 T HN 0.730 nan 8.240 nan 0.000 0.890 206 K N 1.036 121.545 120.400 0.181 0.000 2.453 206 K HA 0.104 4.087 4.320 -0.562 0.000 0.280 206 K C 0.041 176.671 176.600 0.050 0.000 1.045 206 K CA 0.031 56.481 56.287 0.272 0.000 1.059 206 K CB 0.670 33.455 32.500 0.474 0.000 0.901 206 K HN 0.182 nan 8.250 nan 0.000 0.475 207 Q N 4.155 123.955 119.800 -0.000 0.000 2.361 207 Q HA 0.120 4.123 4.340 -0.562 0.000 0.250 207 Q C -1.798 174.128 176.000 -0.124 0.000 1.023 207 Q CA -2.100 53.670 55.803 -0.055 0.000 0.915 207 Q CB 1.537 30.266 28.738 -0.014 0.000 1.238 207 Q HN 0.522 nan 8.270 nan 0.000 0.451 208 P HA -0.122 nan 4.420 nan 0.000 0.237 208 P C 0.781 178.067 177.300 -0.023 0.000 1.178 208 P CA 0.869 63.925 63.100 -0.074 0.000 0.766 208 P CB 0.269 31.936 31.700 -0.055 0.000 0.876 209 K N 0.314 120.700 120.400 -0.023 0.000 2.025 209 K HA -0.079 3.904 4.320 -0.562 0.000 0.207 209 K C 2.002 178.640 176.600 0.063 0.000 1.049 209 K CA 1.040 57.338 56.287 0.018 0.000 0.933 209 K CB -1.364 31.134 32.500 -0.004 0.000 0.714 209 K HN 0.083 nan 8.250 nan 0.000 0.438 210 L N 0.814 122.044 121.223 0.012 0.000 1.991 210 L HA -0.255 3.748 4.340 -0.562 0.000 0.221 210 L C 2.698 179.632 176.870 0.107 0.000 1.079 210 L CA 1.168 56.055 54.840 0.078 0.000 0.778 210 L CB -0.787 41.268 42.059 -0.008 0.000 0.893 210 L HN 0.207 nan 8.230 nan 0.000 0.437 211 L N -0.766 120.478 121.223 0.036 0.000 2.046 211 L HA -0.228 3.775 4.340 -0.562 0.000 0.208 211 L C 2.494 179.340 176.870 -0.040 0.000 1.077 211 L CA 1.916 56.757 54.840 0.001 0.000 0.747 211 L CB -0.801 41.272 42.059 0.024 0.000 0.896 211 L HN 0.274 nan 8.230 nan 0.000 0.432 212 H N -0.287 118.750 119.070 -0.054 0.000 2.254 212 H HA -0.223 3.996 4.556 -0.562 0.000 0.294 212 H C 2.151 177.430 175.328 -0.082 0.000 1.071 212 H CA 2.510 58.523 56.048 -0.059 0.000 1.228 212 H CB -0.119 29.626 29.762 -0.029 0.000 1.358 212 H HN 0.477 nan 8.280 nan 0.000 0.495 213 Q N -0.241 119.536 119.800 -0.038 0.000 2.376 213 Q HA -0.130 3.873 4.340 -0.562 0.000 0.211 213 Q C 2.385 178.261 176.000 -0.207 0.000 0.986 213 Q CA 1.387 57.134 55.803 -0.093 0.000 0.886 213 Q CB 0.001 28.759 28.738 0.033 0.000 0.927 213 Q HN 0.579 nan 8.270 nan 0.000 0.457 214 V N -3.462 116.287 119.914 -0.275 0.000 2.825 214 V HA -0.034 3.749 4.120 -0.562 0.000 0.246 214 V C 1.909 177.797 176.094 -0.343 0.000 1.068 214 V CA 0.542 62.632 62.300 -0.350 0.000 1.088 214 V CB -0.129 31.384 31.823 -0.517 0.000 0.733 214 V HN 0.093 nan 8.190 nan 0.000 0.468 215 V N 0.850 120.520 119.914 -0.406 0.000 2.287 215 V HA -0.261 3.522 4.120 -0.562 0.000 0.248 215 V C 2.793 178.646 176.094 -0.401 0.000 1.053 215 V CA 2.805 64.801 62.300 -0.507 0.000 1.027 215 V CB -0.693 30.741 31.823 -0.648 0.000 0.646 215 V HN 0.667 nan 8.190 nan 0.000 0.447 216 E N -0.503 119.431 120.200 -0.444 0.000 2.070 216 E HA -0.357 3.656 4.350 -0.562 0.000 0.197 216 E C 2.259 178.728 176.600 -0.219 0.000 1.004 216 E CA 2.005 58.204 56.400 -0.334 0.000 0.805 216 E CB -0.102 29.396 29.700 -0.337 0.000 0.744 216 E HN 0.638 nan 8.360 nan 0.000 0.451 217 Q N 0.023 119.697 119.800 -0.210 0.000 2.291 217 Q HA -0.137 3.866 4.340 -0.562 0.000 0.206 217 Q C 1.762 177.675 176.000 -0.145 0.000 0.976 217 Q CA 0.818 56.525 55.803 -0.160 0.000 0.875 217 Q CB 0.108 28.760 28.738 -0.142 0.000 0.927 217 Q HN 0.159 nan 8.270 nan 0.000 0.450 218 L N 0.207 121.341 121.223 -0.148 0.000 2.341 218 L HA 0.022 4.025 4.340 -0.562 0.000 0.214 218 L C 1.898 178.737 176.870 -0.052 0.000 1.115 218 L CA 1.347 56.153 54.840 -0.057 0.000 0.820 218 L CB -0.786 41.270 42.059 -0.004 0.000 0.944 218 L HN 0.366 nan 8.230 nan 0.000 0.452 219 Q N -0.463 119.265 119.800 -0.120 0.000 1.946 219 Q HA -0.201 3.802 4.340 -0.562 0.000 0.199 219 Q C 1.991 177.853 176.000 -0.229 0.000 0.979 219 Q CA 1.099 56.833 55.803 -0.116 0.000 0.834 219 Q CB -0.175 28.502 28.738 -0.102 0.000 0.899 219 Q HN 0.227 nan 8.270 nan 0.000 0.431 220 K N 0.650 120.912 120.400 -0.230 0.000 2.304 220 K HA -0.174 3.809 4.320 -0.562 0.000 0.204 220 K C 1.469 177.779 176.600 -0.484 0.000 1.044 220 K CA 0.924 57.030 56.287 -0.301 0.000 0.932 220 K CB -0.035 32.367 32.500 -0.162 0.000 0.735 220 K HN 0.088 nan 8.250 nan 0.000 0.468 221 V N 0.343 120.040 119.914 -0.361 0.000 3.621 221 V HA -0.001 3.782 4.120 -0.562 0.000 0.285 221 V C -0.341 175.684 176.094 -0.116 0.000 1.346 221 V CA 0.658 62.829 62.300 -0.216 0.000 1.104 221 V CB -0.836 30.940 31.823 -0.078 0.000 0.913 221 V HN 0.568 nan 8.190 nan 0.000 0.432 222 H N -3.165 115.945 119.070 0.066 0.000 3.612 222 H HA -0.287 3.932 4.556 -0.562 0.000 0.212 222 H C 1.172 176.560 175.328 0.099 0.000 1.041 222 H CA 1.402 57.494 56.048 0.073 0.000 1.205 222 H CB -2.301 27.499 29.762 0.064 0.000 1.159 222 H HN 0.544 nan 8.280 nan 0.000 0.323 223 F N 1.244 121.195 119.950 0.001 0.000 2.102 223 F HA 0.055 4.244 4.527 -0.563 0.000 0.298 223 F C 1.139 176.934 175.800 -0.009 0.000 1.105 223 F CA 1.365 59.351 58.000 -0.023 0.000 1.239 223 F CB 0.130 39.089 39.000 -0.069 0.000 0.991 223 F HN 0.144 nan 8.300 nan 0.000 0.474 224 I N 1.277 121.838 120.570 -0.015 0.000 2.312 224 I HA 0.073 3.906 4.170 -0.562 0.000 0.291 224 I C 1.330 177.461 176.117 0.024 0.000 1.031 224 I CA 0.327 61.582 61.300 -0.074 0.000 1.293 224 I CB 1.354 39.329 38.000 -0.042 0.000 1.403 224 I HN 0.199 nan 8.210 nan 0.000 0.484 225 T N 1.459 116.039 114.554 0.043 0.000 3.046 225 T HA 0.180 4.193 4.350 -0.562 0.000 0.242 225 T C 0.462 175.267 174.700 0.174 0.000 1.018 225 T CA 0.222 62.405 62.100 0.138 0.000 1.131 225 T CB 0.397 69.383 68.868 0.196 0.000 0.904 225 T HN 0.467 nan 8.240 nan 0.000 0.459 226 D N 0.377 120.885 120.400 0.180 0.000 2.596 226 D HA 0.411 4.714 4.640 -0.562 0.000 0.234 226 D C -1.326 175.093 176.300 0.200 0.000 1.181 226 D CA -0.449 53.679 54.000 0.213 0.000 0.856 226 D CB 2.395 43.351 40.800 0.259 0.000 1.498 226 D HN 0.075 nan 8.370 nan 0.000 0.446 227 T N 1.479 116.151 114.554 0.195 0.000 2.792 227 T HA 0.206 4.219 4.350 -0.562 0.000 0.280 227 T C 1.046 175.641 174.700 -0.175 0.000 0.990 227 T CA -0.518 61.637 62.100 0.092 0.000 0.960 227 T CB 1.258 70.285 68.868 0.266 0.000 0.939 227 T HN 0.131 nan 8.240 nan 0.000 0.439 228 L N 2.040 123.031 121.223 -0.386 0.000 2.298 228 L HA 0.316 4.319 4.340 -0.562 0.000 0.209 228 L C 1.020 177.710 176.870 -0.299 0.000 1.084 228 L CA 0.696 55.241 54.840 -0.492 0.000 0.816 228 L CB -1.110 40.592 42.059 -0.595 0.000 0.967 228 L HN 0.788 nan 8.230 nan 0.000 0.460 229 S N -1.222 114.312 115.700 -0.277 0.000 2.597 229 S HA 0.557 4.690 4.470 -0.562 0.000 0.274 229 S C -0.785 173.742 174.600 -0.122 0.000 1.132 229 S CA -1.004 57.126 58.200 -0.117 0.000 0.835 229 S CB 2.784 65.963 63.200 -0.034 0.000 1.092 229 S HN 0.080 nan 8.310 nan 0.000 0.457 230 K N 0.400 120.817 120.400 0.028 0.000 2.592 230 K HA 0.488 4.471 4.320 -0.562 0.000 0.265 230 K C -0.296 176.377 176.600 0.121 0.000 1.006 230 K CA -0.219 56.147 56.287 0.131 0.000 0.907 230 K CB 1.475 34.145 32.500 0.283 0.000 1.309 230 K HN 1.018 nan 8.250 nan 0.000 0.452 231 G N 1.298 110.161 108.800 0.106 0.000 2.938 231 G HA2 0.232 3.855 3.960 -0.562 0.000 0.258 231 G HA3 0.232 3.855 3.960 -0.562 0.000 0.258 231 G C 0.343 175.284 174.900 0.068 0.000 1.356 231 G CA -0.529 44.615 45.100 0.074 0.000 1.052 231 G HN 0.665 nan 8.290 nan 0.000 0.550 232 E N -1.691 118.525 120.200 0.028 0.000 2.482 232 E HA -0.001 4.012 4.350 -0.562 0.000 0.196 232 E C 1.403 177.969 176.600 -0.057 0.000 1.047 232 E CA 1.298 57.690 56.400 -0.013 0.000 0.869 232 E CB 0.026 29.698 29.700 -0.046 0.000 0.836 232 E HN 0.435 nan 8.360 nan 0.000 0.520 233 T N -2.450 112.100 114.554 -0.008 0.000 3.009 233 T HA 0.160 4.173 4.350 -0.562 0.000 0.267 233 T C 0.329 175.065 174.700 0.059 0.000 0.942 233 T CA -0.507 61.594 62.100 0.001 0.000 0.883 233 T CB 0.354 69.251 68.868 0.048 0.000 1.192 233 T HN -0.037 nan 8.240 nan 0.000 0.524 234 K N 0.424 120.873 120.400 0.081 0.000 2.507 234 K HA 0.576 4.559 4.320 -0.562 0.000 0.251 234 K C -2.150 174.552 176.600 0.170 0.000 0.943 234 K CA -0.965 55.387 56.287 0.107 0.000 0.794 234 K CB 2.018 34.552 32.500 0.057 0.000 1.188 234 K HN 0.183 nan 8.250 nan 0.000 0.428 235 F N 4.714 124.691 119.950 0.045 0.000 2.495 235 F HA 0.546 4.735 4.527 -0.563 0.000 0.327 235 F C -1.126 174.703 175.800 0.047 0.000 1.103 235 F CA -0.766 57.259 58.000 0.042 0.000 0.949 235 F CB 1.604 40.622 39.000 0.030 0.000 1.142 235 F HN 0.479 nan 8.300 nan 0.000 0.457 236 M N 6.482 125.393 119.600 -1.148 0.000 2.090 236 M HA 0.548 4.691 4.480 -0.562 0.000 0.277 236 M C -1.023 174.648 176.300 -1.049 0.000 0.935 236 M CA -0.136 54.684 55.300 -0.800 0.000 0.966 236 M CB 1.100 33.506 32.600 -0.325 0.000 1.635 236 M HN 0.899 nan 8.290 nan 0.000 0.446 237 G N 2.701 111.037 108.800 -0.774 0.000 3.039 237 G HA2 0.739 4.362 3.960 -0.562 0.000 0.202 237 G HA3 0.739 4.362 3.960 -0.562 0.000 0.202 237 G C -1.739 173.107 174.900 -0.089 0.000 1.151 237 G CA -0.387 44.511 45.100 -0.337 0.000 0.836 237 G HN 0.482 nan 8.290 nan 0.000 0.598 238 V N -0.118 119.814 119.914 0.031 0.000 2.876 238 V HA 0.655 4.438 4.120 -0.562 0.000 0.312 238 V C 0.016 176.033 176.094 -0.129 0.000 1.085 238 V CA -0.581 61.700 62.300 -0.031 0.000 0.945 238 V CB 0.871 32.715 31.823 0.035 0.000 1.017 238 V HN 1.419 nan 8.190 nan 0.000 0.428 239 C N 2.263 121.378 119.300 -0.309 0.000 3.285 239 C HA 0.972 5.095 4.460 -0.562 0.000 0.320 239 C C -0.976 173.638 174.990 -0.627 0.000 1.411 239 C CA -0.529 58.096 59.018 -0.654 0.000 1.429 239 C CB 1.712 28.662 27.740 -1.317 0.000 1.812 239 C HN 1.082 nan 8.230 nan 0.000 0.454 240 Q N 0.218 119.601 119.800 -0.696 0.000 2.479 240 Q HA 0.522 4.525 4.340 -0.562 0.000 0.276 240 Q C -1.987 173.939 176.000 -0.124 0.000 0.989 240 Q CA -0.588 54.970 55.803 -0.409 0.000 0.864 240 Q CB 1.833 30.241 28.738 -0.551 0.000 1.444 240 Q HN 0.888 nan 8.270 nan 0.000 0.388 241 L N 3.639 124.839 121.223 -0.039 0.000 2.397 241 L HA 0.419 4.422 4.340 -0.562 0.000 0.271 241 L C -2.015 174.961 176.870 0.177 0.000 1.148 241 L CA -1.765 53.101 54.840 0.043 0.000 0.825 241 L CB 0.701 42.515 42.059 -0.407 0.000 1.117 241 L HN 0.510 nan 8.230 nan 0.000 0.456 242 P HA 0.125 nan 4.420 nan 0.000 0.276 242 P C -0.777 176.653 177.300 0.217 0.000 1.253 242 P CA -0.244 62.956 63.100 0.166 0.000 0.766 242 P CB 1.065 32.839 31.700 0.124 0.000 0.845 243 S N 2.586 118.380 115.700 0.158 0.000 2.584 243 S HA 0.206 4.339 4.470 -0.562 0.000 0.273 243 S C 0.407 175.037 174.600 0.051 0.000 1.311 243 S CA -0.503 57.747 58.200 0.082 0.000 1.034 243 S CB 0.545 63.723 63.200 -0.036 0.000 0.939 243 S HN 0.323 nan 8.310 nan 0.000 0.513 244 K N 1.308 121.724 120.400 0.026 0.000 2.138 244 K HA 0.142 4.125 4.320 -0.562 0.000 0.251 244 K C 0.079 176.680 176.600 0.000 0.000 1.015 244 K CA -0.256 56.043 56.287 0.020 0.000 0.917 244 K CB 0.265 32.776 32.500 0.019 0.000 1.021 244 K HN 0.591 nan 8.250 nan 0.000 0.485 245 N N 2.007 120.709 118.700 0.004 0.000 2.365 245 N HA -0.105 4.298 4.740 -0.562 0.000 0.265 245 N C -0.764 174.740 175.510 -0.009 0.000 1.288 245 N CA 0.598 53.648 53.050 -0.001 0.000 0.869 245 N CB 0.155 38.643 38.487 0.002 0.000 1.071 245 N HN 0.562 nan 8.380 nan 0.000 0.480 246 D N -0.689 119.704 120.400 -0.012 0.000 2.978 246 D HA -0.252 4.051 4.640 -0.562 0.000 0.205 246 D C -0.313 175.970 176.300 -0.029 0.000 1.093 246 D CA 1.381 55.371 54.000 -0.017 0.000 1.006 246 D CB -0.751 40.042 40.800 -0.012 0.000 1.116 246 D HN 0.818 nan 8.370 nan 0.000 0.419 247 E N 1.076 121.252 120.200 -0.040 0.000 2.313 247 E HA 0.243 4.256 4.350 -0.562 0.000 0.276 247 E C -0.158 176.386 176.600 -0.094 0.000 1.031 247 E CA -0.707 55.651 56.400 -0.070 0.000 0.857 247 E CB 1.109 30.758 29.700 -0.087 0.000 1.040 247 E HN 0.065 nan 8.360 nan 0.000 0.408 248 K N 3.566 123.903 120.400 -0.105 0.000 2.349 248 K HA -0.020 3.963 4.320 -0.562 0.000 0.288 248 K C 0.049 176.539 176.600 -0.183 0.000 1.058 248 K CA -0.168 56.057 56.287 -0.104 0.000 0.953 248 K CB 0.530 32.994 32.500 -0.060 0.000 0.997 248 K HN 0.790 nan 8.250 nan 0.000 0.477 249 E N 3.601 123.723 120.200 -0.130 0.000 2.641 249 E HA -0.190 3.823 4.350 -0.562 0.000 0.272 249 E C -1.070 175.437 176.600 -0.155 0.000 0.990 249 E CA 0.512 56.836 56.400 -0.127 0.000 0.971 249 E CB 0.268 29.966 29.700 -0.004 0.000 0.967 249 E HN 0.307 nan 8.360 nan 0.000 0.464 250 Y N 2.410 122.700 120.300 -0.018 0.000 2.326 250 Y HA 0.228 4.442 4.550 -0.560 0.000 0.333 250 Y C -1.654 174.222 175.900 -0.040 0.000 1.240 250 Y CA -2.269 55.815 58.100 -0.026 0.000 1.365 250 Y CB 0.192 38.626 38.460 -0.043 0.000 1.289 250 Y HN 0.535 nan 8.280 nan 0.000 0.548 251 P HA 0.010 nan 4.420 nan 0.000 0.271 251 P C -0.651 176.670 177.300 0.036 0.000 1.244 251 P CA 0.026 63.215 63.100 0.149 0.000 0.793 251 P CB 0.503 32.292 31.700 0.148 0.000 0.984 252 H N 1.382 120.438 119.070 -0.023 0.000 2.582 252 H HA 0.291 4.510 4.556 -0.562 0.000 0.345 252 H C 0.487 175.783 175.328 -0.052 0.000 1.104 252 H CA 0.040 55.974 56.048 -0.189 0.000 1.390 252 H CB 0.785 30.122 29.762 -0.707 0.000 1.461 252 H HN 0.209 nan 8.280 nan 0.000 0.551 253 R N 2.240 122.706 120.500 -0.056 0.000 2.807 253 R HA 0.374 4.377 4.340 -0.562 0.000 0.276 253 R C 0.065 176.255 176.300 -0.182 0.000 0.979 253 R CA -1.152 54.901 56.100 -0.078 0.000 0.928 253 R CB 1.589 31.813 30.300 -0.126 0.000 1.191 253 R HN 0.501 nan 8.270 nan 0.000 0.471 254 R N 1.282 121.580 120.500 -0.337 0.000 2.490 254 R HA 0.422 4.425 4.340 -0.562 0.000 0.280 254 R C 0.034 176.208 176.300 -0.211 0.000 1.077 254 R CA -0.267 55.593 56.100 -0.400 0.000 1.065 254 R CB 0.520 30.478 30.300 -0.570 0.000 1.003 254 R HN 0.671 nan 8.270 nan 0.000 0.470 255 I N 1.531 122.023 120.570 -0.130 0.000 2.722 255 I HA 0.301 4.134 4.170 -0.562 0.000 0.295 255 I C -1.398 174.753 176.117 0.057 0.000 1.161 255 I CA -0.546 60.742 61.300 -0.021 0.000 1.032 255 I CB 2.493 40.513 38.000 0.034 0.000 1.244 255 I HN 0.446 nan 8.210 nan 0.000 0.421 256 D N 8.261 128.729 120.400 0.113 0.000 2.780 256 D HA 0.529 4.832 4.640 -0.562 0.000 0.242 256 D C -0.939 175.570 176.300 0.349 0.000 1.135 256 D CA -0.108 54.024 54.000 0.220 0.000 0.859 256 D CB 2.947 43.889 40.800 0.237 0.000 1.530 256 D HN 0.351 nan 8.370 nan 0.000 0.493 257 I N 1.862 122.676 120.570 0.406 0.000 2.468 257 I HA 0.281 4.114 4.170 -0.562 0.000 0.285 257 I C -0.391 175.890 176.117 0.273 0.000 1.039 257 I CA -0.716 60.793 61.300 0.349 0.000 1.074 257 I CB 2.032 40.189 38.000 0.261 0.000 1.228 257 I HN -0.010 nan 8.210 nan 0.000 0.436 258 R N 5.848 126.464 120.500 0.194 0.000 2.387 258 R HA 0.565 4.568 4.340 -0.562 0.000 0.314 258 R C -1.606 174.735 176.300 0.068 0.000 0.958 258 R CA -0.543 55.553 56.100 -0.006 0.000 0.846 258 R CB 1.386 31.433 30.300 -0.422 0.000 1.147 258 R HN 0.577 nan 8.270 nan 0.000 0.447 259 L N 5.753 127.040 121.223 0.106 0.000 2.265 259 L HA 0.515 4.518 4.340 -0.562 0.000 0.288 259 L C -1.121 175.933 176.870 0.305 0.000 1.058 259 L CA -0.080 54.873 54.840 0.188 0.000 0.809 259 L CB 0.701 42.814 42.059 0.089 0.000 1.179 259 L HN 0.592 nan 8.230 nan 0.000 0.429 260 I N 6.679 127.481 120.570 0.386 0.000 2.608 260 I HA 0.446 4.279 4.170 -0.562 0.000 0.295 260 I C -2.247 174.046 176.117 0.294 0.000 1.049 260 I CA -2.512 59.008 61.300 0.366 0.000 1.063 260 I CB 1.999 40.123 38.000 0.206 0.000 1.248 260 I HN 0.455 nan 8.210 nan 0.000 0.424 261 P HA 0.054 nan 4.420 nan 0.000 0.261 261 P C 0.744 177.993 177.300 -0.084 0.000 1.183 261 P CA 0.101 62.940 63.100 -0.435 0.000 0.761 261 P CB 0.639 32.049 31.700 -0.483 0.000 0.785 262 K N 4.069 124.424 120.400 -0.075 0.000 2.071 262 K HA -0.281 3.702 4.320 -0.562 0.000 0.217 262 K C 1.325 177.943 176.600 0.030 0.000 1.054 262 K CA 2.373 58.666 56.287 0.010 0.000 0.937 262 K CB -0.256 32.231 32.500 -0.021 0.000 0.719 262 K HN 0.546 nan 8.250 nan 0.000 0.454 263 D N -0.202 120.199 120.400 0.001 0.000 2.219 263 D HA -0.184 4.119 4.640 -0.562 0.000 0.205 263 D C 0.657 177.021 176.300 0.107 0.000 0.970 263 D CA 1.067 55.093 54.000 0.043 0.000 0.851 263 D CB -0.262 40.544 40.800 0.009 0.000 0.943 263 D HN 0.506 nan 8.370 nan 0.000 0.488 264 Q N -0.467 119.391 119.800 0.098 0.000 2.217 264 Q HA 0.092 4.095 4.340 -0.562 0.000 0.226 264 Q C 0.819 176.903 176.000 0.140 0.000 0.875 264 Q CA -0.490 55.399 55.803 0.143 0.000 0.974 264 Q CB -0.163 28.669 28.738 0.157 0.000 1.079 264 Q HN 0.288 nan 8.270 nan 0.000 0.463 265 Y N 0.482 120.787 120.300 0.009 0.000 2.081 265 Y HA -0.366 3.852 4.550 -0.554 0.000 0.280 265 Y C 1.118 176.988 175.900 -0.049 0.000 1.163 265 Y CA 1.847 59.906 58.100 -0.068 0.000 1.135 265 Y CB -0.154 38.162 38.460 -0.241 0.000 0.970 265 Y HN 0.168 nan 8.280 nan 0.000 0.498 266 Y N -1.350 118.897 120.300 -0.088 0.000 2.242 266 Y HA -0.211 3.996 4.550 -0.571 0.000 0.291 266 Y C 2.902 178.732 175.900 -0.116 0.000 1.137 266 Y CA 1.412 59.411 58.100 -0.168 0.000 1.181 266 Y CB -1.121 37.394 38.460 0.091 0.000 0.989 266 Y HN 0.226 nan 8.280 nan 0.000 0.527 267 C N -0.355 119.011 119.300 0.110 0.000 2.457 267 C HA -0.056 4.067 4.460 -0.562 0.000 0.278 267 C C 3.018 178.018 174.990 0.017 0.000 1.309 267 C CA 1.122 60.181 59.018 0.067 0.000 1.735 267 C CB -1.474 26.303 27.740 0.061 0.000 1.992 267 C HN 0.772 nan 8.230 nan 0.000 0.493 268 G N 1.252 110.025 108.800 -0.046 0.000 2.480 268 G HA2 -0.232 3.391 3.960 -0.562 0.000 0.216 268 G HA3 -0.232 3.391 3.960 -0.562 0.000 0.216 268 G C 1.685 176.590 174.900 0.008 0.000 1.200 268 G CA 1.946 47.030 45.100 -0.026 0.000 0.782 268 G HN 0.474 nan 8.290 nan 0.000 0.554 269 V N -0.190 119.579 119.914 -0.241 0.000 2.469 269 V HA -0.127 3.656 4.120 -0.562 0.000 0.251 269 V C 2.657 178.766 176.094 0.025 0.000 1.064 269 V CA 1.726 63.941 62.300 -0.140 0.000 1.066 269 V CB -0.919 30.695 31.823 -0.349 0.000 0.667 269 V HN 0.254 nan 8.190 nan 0.000 0.461 270 L N 0.334 121.594 121.223 0.061 0.000 1.994 270 L HA -0.127 3.876 4.340 -0.562 0.000 0.208 270 L C 2.506 179.472 176.870 0.159 0.000 1.071 270 L CA 2.597 57.523 54.840 0.144 0.000 0.745 270 L CB -1.153 40.992 42.059 0.142 0.000 0.892 270 L HN 0.491 nan 8.230 nan 0.000 0.431 271 Y N -0.717 119.625 120.300 0.071 0.000 2.081 271 Y HA -0.337 3.878 4.550 -0.559 0.000 0.280 271 Y C 2.231 178.254 175.900 0.205 0.000 1.163 271 Y CA 2.139 60.291 58.100 0.087 0.000 1.135 271 Y CB -0.951 37.499 38.460 -0.017 0.000 0.970 271 Y HN 0.229 nan 8.280 nan 0.000 0.498 272 F N 0.741 120.291 119.950 -0.666 0.000 2.604 272 F HA -0.062 4.124 4.527 -0.568 0.000 0.298 272 F C 2.222 177.836 175.800 -0.310 0.000 1.131 272 F CA 1.495 59.115 58.000 -0.633 0.000 1.457 272 F CB -0.823 38.051 39.000 -0.211 0.000 1.095 272 F HN 0.128 nan 8.300 nan 0.000 0.574 273 T N -0.769 113.740 114.554 -0.075 0.000 3.009 273 T HA 0.243 4.256 4.350 -0.562 0.000 0.258 273 T C 1.419 176.059 174.700 -0.100 0.000 1.063 273 T CA 0.733 62.783 62.100 -0.083 0.000 1.139 273 T CB -0.677 68.174 68.868 -0.029 0.000 0.890 273 T HN 0.447 nan 8.240 nan 0.000 0.471 274 G N 1.837 110.610 108.800 -0.045 0.000 2.581 274 G HA2 -0.309 3.314 3.960 -0.562 0.000 0.291 274 G HA3 -0.309 3.314 3.960 -0.562 0.000 0.291 274 G C 0.501 175.400 174.900 -0.002 0.000 1.277 274 G CA 0.204 45.337 45.100 0.055 0.000 0.959 274 G HN 1.023 nan 8.290 nan 0.000 0.554 275 S N 0.339 116.059 115.700 0.033 0.000 2.611 275 S HA 0.223 4.356 4.470 -0.562 0.000 0.252 275 S C 1.610 176.311 174.600 0.168 0.000 1.369 275 S CA 1.206 59.461 58.200 0.092 0.000 0.975 275 S CB 0.739 63.984 63.200 0.074 0.000 0.937 275 S HN 1.374 nan 8.310 nan 0.000 0.584 276 D N 0.333 120.796 120.400 0.106 0.000 2.234 276 D HA -0.107 4.196 4.640 -0.562 0.000 0.205 276 D C 1.909 178.281 176.300 0.119 0.000 0.962 276 D CA 0.749 54.818 54.000 0.114 0.000 0.855 276 D CB -0.329 40.529 40.800 0.097 0.000 0.951 276 D HN 0.529 nan 8.370 nan 0.000 0.500 277 I N 0.172 120.812 120.570 0.118 0.000 2.286 277 I HA -0.150 3.683 4.170 -0.562 0.000 0.245 277 I C 2.428 178.628 176.117 0.137 0.000 1.104 277 I CA 0.603 61.962 61.300 0.099 0.000 1.397 277 I CB -0.746 37.299 38.000 0.075 0.000 1.072 277 I HN -0.074 nan 8.210 nan 0.000 0.417 278 F N 2.532 122.515 119.950 0.054 0.000 2.126 278 F HA -0.229 4.027 4.527 -0.452 0.000 0.299 278 F C 2.137 178.004 175.800 0.110 0.000 1.096 278 F CA 1.929 59.983 58.000 0.089 0.000 1.255 278 F CB -0.595 38.450 39.000 0.076 0.000 0.997 278 F HN 0.109 nan 8.300 nan 0.000 0.479 279 N N -0.021 118.745 118.700 0.109 0.000 2.216 279 N HA -0.160 4.243 4.740 -0.562 0.000 0.183 279 N C 1.827 177.290 175.510 -0.078 0.000 1.017 279 N CA 0.747 53.782 53.050 -0.025 0.000 0.861 279 N CB -0.156 38.422 38.487 0.151 0.000 0.986 279 N HN 0.297 nan 8.380 nan 0.000 0.428 280 K N 1.184 121.581 120.400 -0.005 0.000 2.063 280 K HA -0.089 3.894 4.320 -0.562 0.000 0.208 280 K C 1.469 178.047 176.600 -0.037 0.000 1.048 280 K CA 1.217 57.503 56.287 -0.001 0.000 0.928 280 K CB -0.046 32.473 32.500 0.032 0.000 0.713 280 K HN 0.257 nan 8.250 nan 0.000 0.442 281 N N 0.128 118.796 118.700 -0.053 0.000 2.171 281 N HA -0.130 4.273 4.740 -0.562 0.000 0.184 281 N C 1.882 177.342 175.510 -0.083 0.000 1.021 281 N CA 0.944 53.980 53.050 -0.022 0.000 0.854 281 N CB 0.021 38.521 38.487 0.022 0.000 0.994 281 N HN 0.181 nan 8.380 nan 0.000 0.426 282 M N 1.127 120.564 119.600 -0.272 0.000 2.156 282 M HA -0.064 4.079 4.480 -0.562 0.000 0.264 282 M C 1.821 177.917 176.300 -0.341 0.000 1.067 282 M CA 1.358 56.389 55.300 -0.449 0.000 1.131 282 M CB 0.130 32.315 32.600 -0.692 0.000 1.368 282 M HN -0.002 nan 8.290 nan 0.000 0.416 283 R N 0.378 120.749 120.500 -0.215 0.000 2.096 283 R HA -0.064 3.939 4.340 -0.562 0.000 0.235 283 R C 2.309 178.539 176.300 -0.116 0.000 1.127 283 R CA 1.380 57.392 56.100 -0.147 0.000 0.968 283 R CB -0.716 29.536 30.300 -0.080 0.000 0.861 283 R HN 0.496 nan 8.270 nan 0.000 0.440 284 A N 0.850 123.620 122.820 -0.083 0.000 1.902 284 A HA -0.242 3.741 4.320 -0.562 0.000 0.217 284 A C 1.968 179.528 177.584 -0.040 0.000 1.181 284 A CA 1.833 53.845 52.037 -0.042 0.000 0.623 284 A CB -0.700 18.297 19.000 -0.006 0.000 0.818 284 A HN 0.411 nan 8.150 nan 0.000 0.443 285 H N 0.006 118.960 119.070 -0.194 0.000 2.421 285 H HA 0.096 4.316 4.556 -0.560 0.000 0.298 285 H C 2.079 177.273 175.328 -0.224 0.000 1.087 285 H CA 1.545 57.455 56.048 -0.231 0.000 1.330 285 H CB -0.259 29.231 29.762 -0.453 0.000 1.388 285 H HN 0.381 nan 8.280 nan 0.000 0.526 286 A N 0.405 123.043 122.820 -0.303 0.000 1.877 286 A HA -0.115 3.868 4.320 -0.562 0.000 0.216 286 A C 2.259 179.797 177.584 -0.077 0.000 1.186 286 A CA 1.540 53.458 52.037 -0.198 0.000 0.620 286 A CB -0.836 18.084 19.000 -0.133 0.000 0.822 286 A HN 0.389 nan 8.150 nan 0.000 0.443 287 L N 0.076 121.246 121.223 -0.088 0.000 2.043 287 L HA -0.214 3.789 4.340 -0.562 0.000 0.212 287 L C 2.391 179.201 176.870 -0.101 0.000 1.075 287 L CA 2.106 56.901 54.840 -0.074 0.000 0.752 287 L CB -1.056 40.966 42.059 -0.062 0.000 0.891 287 L HN 0.499 nan 8.230 nan 0.000 0.432 288 E N -0.703 119.423 120.200 -0.123 0.000 2.085 288 E HA -0.224 3.789 4.350 -0.562 0.000 0.194 288 E C 1.645 178.161 176.600 -0.139 0.000 0.994 288 E CA 0.977 57.304 56.400 -0.122 0.000 0.801 288 E CB 0.047 29.663 29.700 -0.141 0.000 0.743 288 E HN 0.229 nan 8.360 nan 0.000 0.453 289 K N -0.692 119.599 120.400 -0.181 0.000 2.525 289 K HA 0.016 3.999 4.320 -0.562 0.000 0.192 289 K C 0.980 177.508 176.600 -0.120 0.000 1.029 289 K CA 0.746 56.979 56.287 -0.090 0.000 1.029 289 K CB 0.549 32.992 32.500 -0.096 0.000 0.814 289 K HN 0.330 nan 8.250 nan 0.000 0.503 290 G N 0.644 109.306 108.800 -0.230 0.000 2.141 290 G HA2 -0.251 3.372 3.960 -0.562 0.000 0.242 290 G HA3 -0.251 3.372 3.960 -0.562 0.000 0.242 290 G C -0.035 174.438 174.900 -0.712 0.000 0.982 290 G CA -0.125 44.699 45.100 -0.461 0.000 0.662 290 G HN 0.221 nan 8.290 nan 0.000 0.527 291 F N -0.645 119.223 119.950 -0.136 0.000 2.613 291 F HA 0.846 5.043 4.527 -0.550 0.000 0.342 291 F C 0.554 176.273 175.800 -0.134 0.000 1.066 291 F CA -0.494 57.420 58.000 -0.143 0.000 1.002 291 F CB 2.257 41.156 39.000 -0.169 0.000 1.319 291 F HN 0.007 nan 8.300 nan 0.000 0.495 292 T N 2.015 116.640 114.554 0.118 0.000 3.170 292 T HA 0.559 4.572 4.350 -0.562 0.000 0.315 292 T C -1.198 173.505 174.700 0.004 0.000 0.967 292 T CA -0.253 61.860 62.100 0.022 0.000 1.024 292 T CB 0.135 68.999 68.868 -0.007 0.000 1.018 292 T HN 0.448 nan 8.240 nan 0.000 0.449 293 I N 5.729 126.280 120.570 -0.031 0.000 2.392 293 I HA 0.515 4.348 4.170 -0.562 0.000 0.295 293 I C 0.164 176.254 176.117 -0.044 0.000 0.985 293 I CA -0.690 60.578 61.300 -0.054 0.000 1.221 293 I CB 1.612 39.556 38.000 -0.094 0.000 1.366 293 I HN 0.751 nan 8.210 nan 0.000 0.467 294 N N 4.174 122.848 118.700 -0.042 0.000 3.439 294 N HA 0.189 4.592 4.740 -0.562 0.000 0.343 294 N C 0.233 175.647 175.510 -0.160 0.000 1.597 294 N CA -0.705 52.292 53.050 -0.088 0.000 0.733 294 N CB 0.229 38.684 38.487 -0.052 0.000 1.973 294 N HN 0.471 nan 8.380 nan 0.000 0.646 295 E N -1.010 118.944 120.200 -0.410 0.000 2.427 295 E HA -0.082 3.931 4.350 -0.562 0.000 0.196 295 E C 0.346 176.729 176.600 -0.363 0.000 1.028 295 E CA 1.063 57.172 56.400 -0.485 0.000 0.864 295 E CB -0.354 28.813 29.700 -0.888 0.000 0.813 295 E HN 0.640 nan 8.360 nan 0.000 0.514 296 Y N 1.815 122.079 120.300 -0.060 0.000 2.464 296 Y HA 0.158 4.374 4.550 -0.557 0.000 0.288 296 Y C 1.460 177.348 175.900 -0.021 0.000 1.133 296 Y CA 0.829 58.907 58.100 -0.037 0.000 1.223 296 Y CB 0.280 38.710 38.460 -0.049 0.000 1.187 296 Y HN 0.121 nan 8.280 nan 0.000 0.539 297 T N -2.347 112.296 114.554 0.149 0.000 2.769 297 T HA 0.478 4.491 4.350 -0.562 0.000 0.306 297 T C -1.297 173.405 174.700 0.003 0.000 1.400 297 T CA -0.834 61.305 62.100 0.064 0.000 1.007 297 T CB 1.360 70.260 68.868 0.053 0.000 1.392 297 T HN 0.100 nan 8.240 nan 0.000 0.500 298 I N 0.590 121.127 120.570 -0.054 0.000 2.412 298 I HA 0.784 4.617 4.170 -0.562 0.000 0.296 298 I C -0.698 175.368 176.117 -0.084 0.000 0.987 298 I CA -0.920 60.314 61.300 -0.109 0.000 1.180 298 I CB 1.088 38.940 38.000 -0.247 0.000 1.340 298 I HN 0.747 nan 8.210 nan 0.000 0.455 299 R N 6.793 127.289 120.500 -0.006 0.000 2.771 299 R HA 0.544 4.547 4.340 -0.562 0.000 0.274 299 R C -2.742 173.602 176.300 0.074 0.000 0.987 299 R CA -1.866 54.242 56.100 0.013 0.000 0.908 299 R CB 1.714 32.009 30.300 -0.008 0.000 1.213 299 R HN 0.399 nan 8.270 nan 0.000 0.468 300 P HA 0.105 nan 4.420 nan 0.000 0.276 300 P C -1.171 176.024 177.300 -0.175 0.000 1.230 300 P CA -0.208 62.782 63.100 -0.184 0.000 0.776 300 P CB 0.816 32.416 31.700 -0.166 0.000 0.888 301 L N 3.102 124.178 121.223 -0.245 0.000 2.555 301 L HA 0.660 4.663 4.340 -0.562 0.000 0.264 301 L C -0.167 176.597 176.870 -0.176 0.000 0.972 301 L CA 0.019 54.765 54.840 -0.157 0.000 0.876 301 L CB 1.335 43.336 42.059 -0.098 0.000 1.216 301 L HN 0.524 nan 8.230 nan 0.000 0.415 302 G N 2.052 110.762 108.800 -0.151 0.000 3.247 302 G HA2 0.411 4.034 3.960 -0.562 0.000 0.163 302 G HA3 0.411 4.034 3.960 -0.562 0.000 0.163 302 G C 1.014 175.858 174.900 -0.092 0.000 1.206 302 G CA 0.150 45.169 45.100 -0.136 0.000 0.918 302 G HN 0.984 nan 8.290 nan 0.000 0.625 303 V N -0.173 119.692 119.914 -0.082 0.000 2.242 303 V HA -0.293 3.490 4.120 -0.562 0.000 0.257 303 V C 2.709 178.773 176.094 -0.051 0.000 1.073 303 V CA 3.726 65.989 62.300 -0.062 0.000 1.058 303 V CB -2.062 29.727 31.823 -0.058 0.000 0.664 303 V HN 0.913 nan 8.190 nan 0.000 0.451 304 T N -2.615 111.909 114.554 -0.051 0.000 3.055 304 T HA 0.333 4.346 4.350 -0.562 0.000 0.265 304 T C 1.898 176.573 174.700 -0.041 0.000 1.111 304 T CA 1.391 63.467 62.100 -0.042 0.000 1.118 304 T CB -0.059 68.785 68.868 -0.040 0.000 0.909 304 T HN 2.013 nan 8.240 nan 0.000 0.501 305 G N 0.507 109.277 108.800 -0.049 0.000 2.179 305 G HA2 -0.240 3.383 3.960 -0.562 0.000 0.260 305 G HA3 -0.240 3.383 3.960 -0.562 0.000 0.260 305 G C 0.095 174.970 174.900 -0.043 0.000 0.977 305 G CA 0.048 45.121 45.100 -0.046 0.000 0.641 305 G HN 0.729 nan 8.290 nan 0.000 0.533 306 V N 1.569 121.457 119.914 -0.043 0.000 2.432 306 V HA 0.707 4.490 4.120 -0.562 0.000 0.275 306 V C 0.940 177.007 176.094 -0.046 0.000 1.043 306 V CA -0.168 62.108 62.300 -0.039 0.000 0.925 306 V CB 1.179 32.982 31.823 -0.033 0.000 0.985 306 V HN 0.970 nan 8.190 nan 0.000 0.466 307 A N 4.220 127.015 122.820 -0.041 0.000 2.304 307 A HA 0.810 4.793 4.320 -0.562 0.000 0.271 307 A C 0.632 178.191 177.584 -0.041 0.000 1.091 307 A CA 0.302 52.312 52.037 -0.046 0.000 0.812 307 A CB 0.669 19.648 19.000 -0.036 0.000 1.056 307 A HN 1.011 nan 8.150 nan 0.000 0.489 308 G N -0.485 108.287 108.800 -0.045 0.000 2.820 308 G HA2 0.536 4.159 3.960 -0.562 0.000 0.291 308 G HA3 0.536 4.159 3.960 -0.562 0.000 0.291 308 G C -0.543 174.340 174.900 -0.028 0.000 1.323 308 G CA -0.644 44.433 45.100 -0.037 0.000 1.055 308 G HN 0.697 nan 8.290 nan 0.000 0.520 309 E N 0.850 121.036 120.200 -0.023 0.000 2.467 309 E HA 0.050 4.063 4.350 -0.562 0.000 0.264 309 E C -2.054 174.535 176.600 -0.019 0.000 1.020 309 E CA -0.753 55.636 56.400 -0.019 0.000 0.945 309 E CB 0.447 30.140 29.700 -0.013 0.000 0.942 309 E HN 0.125 nan 8.360 nan 0.000 0.449 310 P HA 0.054 nan 4.420 nan 0.000 0.271 310 P C -0.373 176.911 177.300 -0.028 0.000 1.216 310 P CA -0.266 62.818 63.100 -0.026 0.000 0.771 310 P CB 0.411 32.103 31.700 -0.012 0.000 0.864 311 L N 5.558 126.735 121.223 -0.077 0.000 2.375 311 L HA 0.435 4.438 4.340 -0.562 0.000 0.271 311 L C -1.669 175.206 176.870 0.008 0.000 1.107 311 L CA -2.020 52.783 54.840 -0.061 0.000 0.806 311 L CB -0.811 41.063 42.059 -0.309 0.000 1.146 311 L HN 0.307 nan 8.230 nan 0.000 0.447 312 P HA 0.375 nan 4.420 nan 0.000 0.274 312 P C -1.165 176.250 177.300 0.192 0.000 1.231 312 P CA -0.269 62.903 63.100 0.119 0.000 0.790 312 P CB 1.149 32.913 31.700 0.105 0.000 0.951 313 V N -1.938 118.067 119.914 0.153 0.000 2.888 313 V HA 0.502 4.285 4.120 -0.562 0.000 0.309 313 V C -0.500 175.640 176.094 0.076 0.000 1.114 313 V CA -0.577 61.814 62.300 0.151 0.000 0.940 313 V CB 2.132 34.055 31.823 0.167 0.000 1.021 313 V HN 0.373 nan 8.190 nan 0.000 0.426 314 D N 1.231 121.591 120.400 -0.066 0.000 2.540 314 D HA 0.446 4.749 4.640 -0.562 0.000 0.229 314 D C 0.222 176.101 176.300 -0.702 0.000 1.250 314 D CA 0.904 54.802 54.000 -0.171 0.000 0.817 314 D CB 0.925 41.686 40.800 -0.064 0.000 1.060 314 D HN 1.087 nan 8.370 nan 0.000 0.508 315 S N -1.815 113.335 115.700 -0.916 0.000 2.627 315 S HA 0.174 4.307 4.470 -0.562 0.000 0.268 315 S C 0.240 174.538 174.600 -0.503 0.000 1.130 315 S CA -0.818 56.641 58.200 -1.235 0.000 0.819 315 S CB 1.006 63.886 63.200 -0.534 0.000 1.100 315 S HN -0.098 nan 8.310 nan 0.000 0.465 316 E N 0.591 120.748 120.200 -0.071 0.000 2.150 316 E HA -0.101 3.912 4.350 -0.562 0.000 0.193 316 E C 1.123 177.959 176.600 0.393 0.000 0.985 316 E CA 1.046 57.628 56.400 0.303 0.000 0.814 316 E CB -0.217 29.839 29.700 0.594 0.000 0.752 316 E HN 0.488 nan 8.360 nan 0.000 0.466 317 K N 1.244 121.735 120.400 0.152 0.000 2.020 317 K HA -0.180 3.803 4.320 -0.562 0.000 0.212 317 K C 1.579 178.272 176.600 0.155 0.000 1.050 317 K CA 1.646 57.992 56.287 0.097 0.000 0.929 317 K CB -0.511 31.801 32.500 -0.313 0.000 0.714 317 K HN 0.057 nan 8.250 nan 0.000 0.443 318 D N 0.163 120.567 120.400 0.007 0.000 2.265 318 D HA -0.126 4.177 4.640 -0.562 0.000 0.208 318 D C 1.668 178.026 176.300 0.097 0.000 0.977 318 D CA 0.926 54.902 54.000 -0.040 0.000 0.871 318 D CB -0.193 40.586 40.800 -0.035 0.000 0.925 318 D HN 0.286 nan 8.370 nan 0.000 0.485 319 I N -0.921 119.764 120.570 0.191 0.000 2.500 319 I HA -0.126 3.707 4.170 -0.562 0.000 0.252 319 I C 1.655 177.835 176.117 0.105 0.000 1.142 319 I CA 0.488 61.882 61.300 0.157 0.000 1.451 319 I CB -0.222 37.794 38.000 0.026 0.000 1.093 319 I HN -0.127 nan 8.210 nan 0.000 0.430 320 F N 1.380 121.441 119.950 0.186 0.000 2.206 320 F HA -0.157 4.010 4.527 -0.600 0.000 0.298 320 F C 2.265 178.153 175.800 0.146 0.000 1.090 320 F CA 1.264 59.408 58.000 0.239 0.000 1.323 320 F CB -0.474 38.761 39.000 0.392 0.000 1.028 320 F HN 0.032 nan 8.300 nan 0.000 0.492 321 D N -0.231 120.309 120.400 0.233 0.000 2.108 321 D HA -0.249 4.054 4.640 -0.562 0.000 0.190 321 D C 2.150 178.428 176.300 -0.036 0.000 0.995 321 D CA 1.771 55.797 54.000 0.043 0.000 0.834 321 D CB -0.794 39.930 40.800 -0.127 0.000 0.967 321 D HN 0.229 nan 8.370 nan 0.000 0.446 322 Y N 0.620 120.849 120.300 -0.119 0.000 2.228 322 Y HA -0.183 4.025 4.550 -0.569 0.000 0.285 322 Y C 2.255 177.917 175.900 -0.398 0.000 1.178 322 Y CA 1.104 58.996 58.100 -0.346 0.000 1.202 322 Y CB -0.579 37.444 38.460 -0.728 0.000 0.974 322 Y HN 0.189 nan 8.280 nan 0.000 0.527 323 I N -2.542 117.962 120.570 -0.110 0.000 3.956 323 I HA 0.145 3.978 4.170 -0.562 0.000 0.333 323 I C -0.147 176.003 176.117 0.055 0.000 1.302 323 I CA -0.036 61.188 61.300 -0.125 0.000 1.122 323 I CB 0.220 38.028 38.000 -0.320 0.000 1.013 323 I HN 0.004 nan 8.210 nan 0.000 0.405 324 Q N -1.138 118.774 119.800 0.187 0.000 2.451 324 Q HA -0.181 3.822 4.340 -0.562 0.000 0.284 324 Q C -1.644 174.701 176.000 0.576 0.000 1.326 324 Q CA 0.710 56.697 55.803 0.307 0.000 0.762 324 Q CB -2.820 26.081 28.738 0.273 0.000 1.160 324 Q HN 0.728 nan 8.270 nan 0.000 0.419 325 W N 2.012 123.455 121.300 0.238 0.000 2.839 325 W HA 0.407 4.709 4.660 -0.597 0.000 0.334 325 W C 0.323 176.969 176.519 0.212 0.000 1.064 325 W CA -1.429 56.063 57.345 0.246 0.000 1.236 325 W CB 1.128 30.817 29.460 0.383 0.000 1.405 325 W HN 0.105 nan 8.180 nan 0.000 0.478 326 K N 2.067 122.589 120.400 0.203 0.000 2.485 326 K HA 0.057 4.040 4.320 -0.562 0.000 0.277 326 K C -0.364 176.166 176.600 -0.116 0.000 0.990 326 K CA -0.144 56.164 56.287 0.036 0.000 0.994 326 K CB 0.808 33.267 32.500 -0.068 0.000 0.906 326 K HN 0.404 nan 8.250 nan 0.000 0.488 327 Y N 2.437 122.546 120.300 -0.319 0.000 2.465 327 Y HA 0.052 4.575 4.550 -0.046 0.000 0.331 327 Y C -0.356 175.183 175.900 -0.601 0.000 1.102 327 Y CA -0.055 57.624 58.100 -0.701 0.000 1.358 327 Y CB 0.680 38.887 38.460 -0.421 0.000 1.213 327 Y HN 0.521 nan 8.280 nan 0.000 0.525 328 R N 5.817 125.457 120.500 -1.433 0.000 2.239 328 R HA 0.203 4.206 4.340 -0.562 0.000 0.332 328 R C -0.280 175.369 176.300 -1.087 0.000 0.988 328 R CA -0.593 54.963 56.100 -0.907 0.000 0.859 328 R CB 0.836 30.862 30.300 -0.455 0.000 1.148 328 R HN 0.715 nan 8.270 nan 0.000 0.482 329 E N 3.383 123.155 120.200 -0.713 0.000 2.410 329 E HA -0.010 4.003 4.350 -0.562 0.000 0.255 329 E C -1.553 174.831 176.600 -0.360 0.000 1.194 329 E CA -1.576 54.541 56.400 -0.470 0.000 0.955 329 E CB 0.504 30.120 29.700 -0.141 0.000 0.988 329 E HN 0.251 nan 8.360 nan 0.000 0.461 330 P HA -0.265 nan 4.420 nan 0.000 0.216 330 P C 1.082 178.245 177.300 -0.229 0.000 1.154 330 P CA 2.071 65.038 63.100 -0.222 0.000 0.865 330 P CB -0.006 31.614 31.700 -0.134 0.000 0.789 331 K N -0.582 119.707 120.400 -0.185 0.000 2.286 331 K HA -0.150 3.833 4.320 -0.562 0.000 0.203 331 K C 0.797 177.293 176.600 -0.174 0.000 1.045 331 K CA 1.715 57.905 56.287 -0.162 0.000 0.935 331 K CB -0.818 31.604 32.500 -0.131 0.000 0.737 331 K HN 0.193 nan 8.250 nan 0.000 0.460 332 D N 1.084 121.351 120.400 -0.220 0.000 2.342 332 D HA 0.023 4.326 4.640 -0.562 0.000 0.221 332 D C 0.765 176.897 176.300 -0.280 0.000 1.101 332 D CA 0.104 53.974 54.000 -0.217 0.000 0.837 332 D CB 0.257 40.935 40.800 -0.202 0.000 0.938 332 D HN 0.373 nan 8.370 nan 0.000 0.508 333 R N 0.227 120.502 120.500 -0.375 0.000 2.317 333 R HA 0.152 4.155 4.340 -0.562 0.000 0.208 333 R C 1.518 177.674 176.300 -0.241 0.000 0.914 333 R CA -0.051 55.704 56.100 -0.575 0.000 1.060 333 R CB -0.006 29.607 30.300 -1.146 0.000 1.015 333 R HN -0.090 nan 8.270 nan 0.000 0.498 334 S N 0.907 116.542 115.700 -0.109 0.000 2.493 334 S HA -0.139 3.994 4.470 -0.562 0.000 0.243 334 S C 0.476 175.114 174.600 0.064 0.000 0.991 334 S CA 1.304 59.491 58.200 -0.022 0.000 0.957 334 S CB -0.208 62.979 63.200 -0.020 0.000 0.756 334 S HN 0.446 nan 8.310 nan 0.000 0.521 335 E N 0.000 120.283 120.200 0.139 0.000 2.725 335 E HA 0.000 4.013 4.350 -0.562 0.000 0.291 335 E CA 0.000 56.525 56.400 0.208 0.000 0.976 335 E CB 0.000 29.759 29.700 0.098 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440