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 2iso_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 0.000 174.722 174.700 0.036 0.000 1.109 10 T CA 0.000 62.116 62.100 0.026 0.000 1.349 10 T CB 0.000 68.882 68.868 0.023 0.000 0.612 11 L N 2.131 123.373 121.223 0.033 0.000 2.079 11 L HA 0.339 4.400 4.340 -0.464 0.000 0.210 11 L C 0.779 177.692 176.870 0.072 0.000 1.081 11 L CA 1.787 56.653 54.840 0.043 0.000 0.752 11 L CB -0.417 41.659 42.059 0.028 0.000 0.896 11 L HN 0.400 nan 8.230 nan 0.000 0.433 12 N N -0.987 117.759 118.700 0.077 0.000 2.497 12 N HA 0.189 4.650 4.740 -0.464 0.000 0.284 12 N C 1.264 176.810 175.510 0.061 0.000 1.459 12 N CA 0.683 53.789 53.050 0.092 0.000 0.899 12 N CB 0.642 39.194 38.487 0.109 0.000 1.316 12 N HN 0.346 nan 8.380 nan 0.000 0.500 13 G N 0.695 109.531 108.800 0.060 0.000 2.469 13 G HA2 -0.251 3.431 3.960 -0.464 0.000 0.219 13 G HA3 -0.251 3.431 3.960 -0.464 0.000 0.219 13 G C 1.472 176.389 174.900 0.028 0.000 1.150 13 G CA 1.257 46.381 45.100 0.041 0.000 0.763 13 G HN 0.386 nan 8.290 nan 0.000 0.561 14 G N 1.102 109.962 108.800 0.101 0.000 2.459 14 G HA2 -0.205 3.477 3.960 -0.464 0.000 0.217 14 G HA3 -0.205 3.477 3.960 -0.464 0.000 0.217 14 G C 1.782 176.436 174.900 -0.409 0.000 1.183 14 G CA 0.921 46.102 45.100 0.136 0.000 0.776 14 G HN 0.438 nan 8.290 nan 0.000 0.552 15 I N 1.477 121.839 120.570 -0.346 0.000 2.127 15 I HA -0.227 3.665 4.170 -0.464 0.000 0.241 15 I C 3.274 179.216 176.117 -0.291 0.000 1.075 15 I CA 1.940 62.966 61.300 -0.456 0.000 1.334 15 I CB -0.664 37.254 38.000 -0.136 0.000 1.040 15 I HN 0.372 nan 8.210 nan 0.000 0.405 16 T N -2.191 112.279 114.554 -0.139 0.000 2.788 16 T HA -0.179 3.893 4.350 -0.464 0.000 0.268 16 T C 1.532 176.177 174.700 -0.093 0.000 1.044 16 T CA 1.447 63.498 62.100 -0.082 0.000 1.139 16 T CB -0.443 68.409 68.868 -0.027 0.000 0.867 16 T HN 0.210 nan 8.240 nan 0.000 0.454 17 D N 0.885 121.220 120.400 -0.109 0.000 2.117 17 D HA -0.045 4.316 4.640 -0.464 0.000 0.197 17 D C 1.996 178.222 176.300 -0.123 0.000 0.987 17 D CA 1.101 55.053 54.000 -0.080 0.000 0.829 17 D CB -0.446 40.327 40.800 -0.046 0.000 0.961 17 D HN 0.435 nan 8.370 nan 0.000 0.460 18 M N 0.185 119.641 119.600 -0.239 0.000 2.065 18 M HA -0.176 4.025 4.480 -0.464 0.000 0.259 18 M C 1.983 178.160 176.300 -0.204 0.000 1.069 18 M CA 1.381 56.527 55.300 -0.256 0.000 1.110 18 M CB -0.109 32.217 32.600 -0.457 0.000 1.328 18 M HN -0.023 nan 8.290 nan 0.000 0.405 19 L N -0.450 120.670 121.223 -0.172 0.000 2.042 19 L HA -0.212 3.849 4.340 -0.464 0.000 0.210 19 L C 2.374 179.178 176.870 -0.110 0.000 1.076 19 L CA 1.745 56.517 54.840 -0.113 0.000 0.749 19 L CB -1.210 40.856 42.059 0.012 0.000 0.893 19 L HN 0.369 nan 8.230 nan 0.000 0.432 20 T N -1.095 113.423 114.554 -0.059 0.000 2.746 20 T HA -0.229 3.843 4.350 -0.464 0.000 0.267 20 T C 1.800 176.497 174.700 -0.005 0.000 1.039 20 T CA 1.420 63.515 62.100 -0.008 0.000 1.142 20 T CB -0.111 68.763 68.868 0.010 0.000 0.866 20 T HN 0.360 nan 8.240 nan 0.000 0.444 21 E N 0.515 120.690 120.200 -0.042 0.000 2.077 21 E HA -0.087 3.984 4.350 -0.464 0.000 0.193 21 E C 2.119 178.694 176.600 -0.041 0.000 0.989 21 E CA 0.801 57.190 56.400 -0.018 0.000 0.800 21 E CB -0.170 29.508 29.700 -0.037 0.000 0.746 21 E HN 0.423 nan 8.360 nan 0.000 0.452 22 L N 0.200 121.301 121.223 -0.204 0.000 2.083 22 L HA -0.160 3.901 4.340 -0.464 0.000 0.209 22 L C 2.603 179.334 176.870 -0.232 0.000 1.083 22 L CA 0.980 55.589 54.840 -0.386 0.000 0.752 22 L CB -0.411 41.055 42.059 -0.987 0.000 0.899 22 L HN 0.206 nan 8.230 nan 0.000 0.433 23 A N 0.300 123.049 122.820 -0.119 0.000 1.877 23 A HA -0.227 3.814 4.320 -0.464 0.000 0.216 23 A C 2.054 179.851 177.584 0.355 0.000 1.186 23 A CA 1.976 54.148 52.037 0.224 0.000 0.620 23 A CB -0.597 18.512 19.000 0.181 0.000 0.822 23 A HN 0.432 nan 8.150 nan 0.000 0.443 24 N N -0.959 117.883 118.700 0.236 0.000 2.166 24 N HA -0.152 4.310 4.740 -0.464 0.000 0.186 24 N C 1.454 177.048 175.510 0.140 0.000 1.019 24 N CA 1.591 54.751 53.050 0.183 0.000 0.856 24 N CB -0.636 37.934 38.487 0.139 0.000 0.993 24 N HN 0.609 nan 8.380 nan 0.000 0.426 25 F N 2.417 122.387 119.950 0.033 0.000 2.102 25 F HA -0.122 4.126 4.527 -0.465 0.000 0.298 25 F C 2.149 177.978 175.800 0.048 0.000 1.105 25 F CA 1.279 59.293 58.000 0.023 0.000 1.239 25 F CB 0.051 39.047 39.000 -0.006 0.000 0.991 25 F HN -0.115 nan 8.300 nan 0.000 0.474 26 E N 0.869 121.107 120.200 0.063 0.000 2.077 26 E HA -0.242 3.830 4.350 -0.464 0.000 0.193 26 E C 2.145 178.692 176.600 -0.090 0.000 0.989 26 E CA 1.313 57.710 56.400 -0.004 0.000 0.800 26 E CB -0.541 29.336 29.700 0.295 0.000 0.746 26 E HN 0.503 nan 8.360 nan 0.000 0.452 27 K N 0.540 120.913 120.400 -0.045 0.000 1.984 27 K HA -0.111 3.931 4.320 -0.464 0.000 0.209 27 K C 1.792 178.257 176.600 -0.226 0.000 1.046 27 K CA 1.269 57.418 56.287 -0.229 0.000 0.934 27 K CB 0.063 32.220 32.500 -0.572 0.000 0.717 27 K HN -0.021 nan 8.250 nan 0.000 0.438 28 N N 0.324 118.911 118.700 -0.188 0.000 2.109 28 N HA -0.118 4.344 4.740 -0.464 0.000 0.188 28 N C 1.938 177.338 175.510 -0.184 0.000 1.034 28 N CA 1.415 54.373 53.050 -0.155 0.000 0.846 28 N CB -0.325 38.113 38.487 -0.082 0.000 1.010 28 N HN 0.046 nan 8.380 nan 0.000 0.425 29 V N 0.472 120.206 119.914 -0.299 0.000 2.374 29 V HA 0.017 3.858 4.120 -0.464 0.000 0.241 29 V C 2.072 177.939 176.094 -0.380 0.000 1.034 29 V CA 1.234 63.322 62.300 -0.354 0.000 1.037 29 V CB -0.493 31.030 31.823 -0.499 0.000 0.682 29 V HN 0.198 nan 8.190 nan 0.000 0.463 30 S N -1.140 114.237 115.700 -0.540 0.000 2.461 30 S HA -0.059 4.133 4.470 -0.464 0.000 0.228 30 S C 0.785 175.285 174.600 -0.168 0.000 1.005 30 S CA 0.219 58.231 58.200 -0.314 0.000 0.942 30 S CB -0.190 62.839 63.200 -0.286 0.000 0.776 30 S HN 0.688 nan 8.310 nan 0.000 0.514 31 Q N -0.685 119.010 119.800 -0.175 0.000 2.468 31 Q HA -0.204 3.857 4.340 -0.464 0.000 0.289 31 Q C -0.234 175.715 176.000 -0.084 0.000 1.299 31 Q CA 0.492 56.220 55.803 -0.126 0.000 0.838 31 Q CB -1.905 26.771 28.738 -0.103 0.000 1.195 31 Q HN 0.524 nan 8.270 nan 0.000 0.456 32 A N 0.513 123.297 122.820 -0.059 0.000 2.923 32 A HA 0.428 4.469 4.320 -0.464 0.000 0.343 32 A C 0.727 178.327 177.584 0.026 0.000 1.199 32 A CA -0.382 51.657 52.037 0.003 0.000 0.878 32 A CB 0.166 19.200 19.000 0.057 0.000 1.104 32 A HN 0.377 nan 8.150 nan 0.000 0.483 33 I N 0.904 121.430 120.570 -0.074 0.000 2.315 33 I HA -0.250 3.641 4.170 -0.464 0.000 0.251 33 I C 1.992 178.114 176.117 0.008 0.000 1.125 33 I CA 1.872 63.136 61.300 -0.060 0.000 1.392 33 I CB -0.133 37.741 38.000 -0.211 0.000 1.065 33 I HN 0.701 nan 8.210 nan 0.000 0.424 34 H N 0.320 119.463 119.070 0.120 0.000 2.436 34 H HA -0.008 4.269 4.556 -0.466 0.000 0.294 34 H C 2.163 177.531 175.328 0.067 0.000 1.048 34 H CA 1.057 57.154 56.048 0.081 0.000 1.353 34 H CB -0.173 29.613 29.762 0.040 0.000 1.414 34 H HN 0.387 nan 8.280 nan 0.000 0.536 35 K N 0.363 120.879 120.400 0.194 0.000 2.097 35 K HA -0.147 3.894 4.320 -0.464 0.000 0.205 35 K C 2.119 178.857 176.600 0.230 0.000 1.050 35 K CA 0.909 57.280 56.287 0.140 0.000 0.938 35 K CB -0.181 32.439 32.500 0.200 0.000 0.718 35 K HN 0.208 nan 8.250 nan 0.000 0.442 36 Y N 2.701 123.091 120.300 0.151 0.000 2.097 36 Y HA -0.253 4.019 4.550 -0.463 0.000 0.282 36 Y C 1.735 177.724 175.900 0.149 0.000 1.152 36 Y CA 1.633 59.834 58.100 0.168 0.000 1.136 36 Y CB -0.462 38.042 38.460 0.073 0.000 0.975 36 Y HN 0.056 nan 8.280 nan 0.000 0.498 37 N N 0.638 119.257 118.700 -0.136 0.000 2.244 37 N HA -0.129 4.332 4.740 -0.464 0.000 0.183 37 N C 1.966 177.403 175.510 -0.121 0.000 1.016 37 N CA 1.213 54.121 53.050 -0.237 0.000 0.866 37 N CB -0.543 37.926 38.487 -0.030 0.000 0.980 37 N HN 0.571 nan 8.380 nan 0.000 0.430 38 A N 0.509 123.288 122.820 -0.069 0.000 1.877 38 A HA -0.150 3.892 4.320 -0.464 0.000 0.216 38 A C 1.858 179.352 177.584 -0.150 0.000 1.186 38 A CA 1.060 53.019 52.037 -0.129 0.000 0.620 38 A CB -0.842 18.035 19.000 -0.203 0.000 0.822 38 A HN 0.224 nan 8.150 nan 0.000 0.443 39 Y N 0.105 120.379 120.300 -0.044 0.000 2.242 39 Y HA -0.151 4.120 4.550 -0.466 0.000 0.291 39 Y C 2.641 178.489 175.900 -0.086 0.000 1.137 39 Y CA 1.636 59.710 58.100 -0.043 0.000 1.181 39 Y CB -0.367 38.092 38.460 -0.003 0.000 0.989 39 Y HN 0.272 nan 8.280 nan 0.000 0.527 40 R N 0.128 120.618 120.500 -0.018 0.000 2.073 40 R HA -0.176 3.885 4.340 -0.464 0.000 0.234 40 R C 2.276 178.551 176.300 -0.042 0.000 1.134 40 R CA 1.677 57.723 56.100 -0.089 0.000 0.952 40 R CB -0.354 29.785 30.300 -0.268 0.000 0.850 40 R HN 0.236 nan 8.270 nan 0.000 0.433 41 K N 0.956 121.327 120.400 -0.048 0.000 2.063 41 K HA -0.139 3.902 4.320 -0.464 0.000 0.208 41 K C 2.094 178.690 176.600 -0.007 0.000 1.048 41 K CA 1.487 57.761 56.287 -0.020 0.000 0.928 41 K CB -0.110 32.376 32.500 -0.022 0.000 0.713 41 K HN 0.185 nan 8.250 nan 0.000 0.442 42 A N 1.124 123.941 122.820 -0.006 0.000 1.877 42 A HA -0.083 3.958 4.320 -0.464 0.000 0.216 42 A C 2.372 179.963 177.584 0.011 0.000 1.186 42 A CA 1.831 53.869 52.037 0.001 0.000 0.620 42 A CB -0.896 18.115 19.000 0.018 0.000 0.822 42 A HN 0.500 nan 8.150 nan 0.000 0.443 43 A N -0.725 122.109 122.820 0.024 0.000 1.883 43 A HA -0.155 3.886 4.320 -0.464 0.000 0.217 43 A C 2.514 180.106 177.584 0.013 0.000 1.186 43 A CA 2.395 54.440 52.037 0.014 0.000 0.624 43 A CB -1.127 17.881 19.000 0.013 0.000 0.822 43 A HN 0.587 nan 8.150 nan 0.000 0.444 44 S N -0.961 114.747 115.700 0.014 0.000 2.353 44 S HA -0.157 4.034 4.470 -0.464 0.000 0.222 44 S C 1.986 176.604 174.600 0.030 0.000 1.035 44 S CA 1.774 59.988 58.200 0.023 0.000 1.025 44 S CB -0.671 62.546 63.200 0.027 0.000 0.902 44 S HN 0.642 nan 8.310 nan 0.000 0.440 45 V N 1.463 121.392 119.914 0.025 0.000 2.469 45 V HA -0.086 3.756 4.120 -0.464 0.000 0.251 45 V C 1.968 178.086 176.094 0.042 0.000 1.064 45 V CA 2.005 64.322 62.300 0.030 0.000 1.066 45 V CB -0.468 31.362 31.823 0.010 0.000 0.667 45 V HN 0.628 nan 8.190 nan 0.000 0.461 46 I N 0.075 120.660 120.570 0.024 0.000 2.500 46 I HA -0.055 3.837 4.170 -0.464 0.000 0.252 46 I C 2.628 178.802 176.117 0.097 0.000 1.142 46 I CA 1.108 62.433 61.300 0.041 0.000 1.451 46 I CB -0.556 37.445 38.000 0.001 0.000 1.093 46 I HN 0.365 nan 8.210 nan 0.000 0.430 47 A N 0.703 123.559 122.820 0.060 0.000 2.019 47 A HA -0.235 3.806 4.320 -0.464 0.000 0.219 47 A C 2.325 179.943 177.584 0.056 0.000 1.164 47 A CA 1.603 53.671 52.037 0.051 0.000 0.644 47 A CB -0.388 18.630 19.000 0.029 0.000 0.805 47 A HN 0.356 nan 8.150 nan 0.000 0.449 48 K N -1.976 118.465 120.400 0.067 0.000 2.400 48 K HA -0.022 4.019 4.320 -0.464 0.000 0.194 48 K C -0.150 176.504 176.600 0.089 0.000 1.033 48 K CA -0.314 56.005 56.287 0.053 0.000 1.021 48 K CB -0.103 32.422 32.500 0.043 0.000 0.808 48 K HN 0.348 nan 8.250 nan 0.000 0.505 49 Y N 3.353 123.644 120.300 -0.014 0.000 2.605 49 Y HA 0.054 4.323 4.550 -0.468 0.000 0.336 49 Y C -1.914 173.956 175.900 -0.049 0.000 1.111 49 Y CA -2.462 55.633 58.100 -0.009 0.000 1.422 49 Y CB 0.990 39.469 38.460 0.032 0.000 1.193 49 Y HN 0.095 nan 8.280 nan 0.000 0.526 50 P HA 0.004 nan 4.420 nan 0.000 0.258 50 P C -0.878 175.946 177.300 -0.792 0.000 1.403 50 P CA 0.902 63.673 63.100 -0.549 0.000 0.826 50 P CB 0.084 31.462 31.700 -0.536 0.000 1.414 51 H N -0.519 118.214 119.070 -0.562 0.000 2.851 51 H HA 0.286 4.565 4.556 -0.462 0.000 0.372 51 H C -0.266 175.039 175.328 -0.037 0.000 1.158 51 H CA -0.861 54.984 56.048 -0.338 0.000 1.159 51 H CB 2.255 31.740 29.762 -0.462 0.000 1.757 51 H HN -0.088 nan 8.280 nan 0.000 0.546 52 K N 3.158 123.654 120.400 0.160 0.000 2.315 52 K HA 0.196 4.238 4.320 -0.464 0.000 0.291 52 K C 0.031 176.753 176.600 0.203 0.000 1.074 52 K CA -0.335 56.045 56.287 0.156 0.000 0.936 52 K CB -0.043 32.518 32.500 0.101 0.000 1.049 52 K HN 0.438 nan 8.250 nan 0.000 0.471 53 I N 5.229 125.947 120.570 0.248 0.000 2.752 53 I HA -0.126 3.766 4.170 -0.464 0.000 0.289 53 I C 1.221 177.420 176.117 0.137 0.000 1.197 53 I CA 0.342 61.771 61.300 0.216 0.000 1.432 53 I CB 0.525 38.620 38.000 0.158 0.000 1.359 53 I HN 0.570 nan 8.210 nan 0.000 0.571 54 K N 3.880 124.345 120.400 0.108 0.000 2.367 54 K HA 0.174 4.216 4.320 -0.464 0.000 0.195 54 K C 0.184 176.818 176.600 0.058 0.000 1.060 54 K CA 0.315 56.645 56.287 0.072 0.000 1.022 54 K CB 0.401 32.933 32.500 0.053 0.000 0.894 54 K HN 0.791 nan 8.250 nan 0.000 0.540 55 S N -2.814 112.918 115.700 0.054 0.000 2.611 55 S HA 0.446 4.638 4.470 -0.464 0.000 0.268 55 S C 0.982 175.600 174.600 0.030 0.000 1.156 55 S CA -0.324 57.901 58.200 0.041 0.000 0.817 55 S CB 1.011 64.228 63.200 0.028 0.000 1.122 55 S HN -0.001 nan 8.310 nan 0.000 0.466 56 G N 0.814 109.631 108.800 0.029 0.000 2.402 56 G HA2 0.127 3.809 3.960 -0.464 0.000 0.216 56 G HA3 0.127 3.809 3.960 -0.464 0.000 0.216 56 G C 1.525 176.424 174.900 -0.002 0.000 1.162 56 G CA 1.049 46.160 45.100 0.018 0.000 0.777 56 G HN 1.367 nan 8.290 nan 0.000 0.539 57 A N 0.802 123.623 122.820 0.002 0.000 1.883 57 A HA -0.105 3.937 4.320 -0.464 0.000 0.217 57 A C 2.151 179.725 177.584 -0.017 0.000 1.186 57 A CA 2.112 54.146 52.037 -0.005 0.000 0.624 57 A CB -0.553 18.448 19.000 0.002 0.000 0.822 57 A HN 0.483 nan 8.150 nan 0.000 0.444 58 E N -0.239 119.954 120.200 -0.012 0.000 2.085 58 E HA -0.165 3.906 4.350 -0.464 0.000 0.194 58 E C 2.118 178.660 176.600 -0.096 0.000 0.994 58 E CA 1.130 57.517 56.400 -0.022 0.000 0.801 58 E CB -0.253 29.457 29.700 0.018 0.000 0.743 58 E HN 0.554 nan 8.360 nan 0.000 0.453 59 A N 1.189 123.949 122.820 -0.100 0.000 1.930 59 A HA -0.167 3.874 4.320 -0.464 0.000 0.217 59 A C 2.075 179.584 177.584 -0.125 0.000 1.175 59 A CA 1.479 53.421 52.037 -0.158 0.000 0.627 59 A CB -0.391 18.554 19.000 -0.091 0.000 0.815 59 A HN 0.169 nan 8.150 nan 0.000 0.443 60 K N 0.053 120.411 120.400 -0.070 0.000 2.360 60 K HA -0.113 3.928 4.320 -0.464 0.000 0.201 60 K C 1.719 178.288 176.600 -0.052 0.000 1.046 60 K CA 1.224 57.481 56.287 -0.051 0.000 0.945 60 K CB -0.109 32.374 32.500 -0.027 0.000 0.750 60 K HN 0.473 nan 8.250 nan 0.000 0.464 61 K N 0.335 120.698 120.400 -0.062 0.000 2.147 61 K HA -0.054 3.988 4.320 -0.464 0.000 0.205 61 K C 0.460 177.031 176.600 -0.048 0.000 1.049 61 K CA 0.586 56.848 56.287 -0.042 0.000 0.936 61 K CB -0.104 32.378 32.500 -0.030 0.000 0.722 61 K HN 0.143 nan 8.250 nan 0.000 0.446 62 L N 3.229 124.394 121.223 -0.097 0.000 2.426 62 L HA 0.119 4.180 4.340 -0.464 0.000 0.271 62 L C -2.040 174.803 176.870 -0.045 0.000 1.169 62 L CA -1.970 52.821 54.840 -0.082 0.000 0.836 62 L CB -0.033 41.933 42.059 -0.156 0.000 1.112 62 L HN -0.035 nan 8.230 nan 0.000 0.465 63 P HA 0.134 nan 4.420 nan 0.000 0.276 63 P C 0.559 177.851 177.300 -0.013 0.000 1.253 63 P CA 0.310 63.406 63.100 -0.007 0.000 0.766 63 P CB 1.421 33.129 31.700 0.014 0.000 0.845 64 G N 2.181 110.969 108.800 -0.021 0.000 2.284 64 G HA2 -0.159 3.523 3.960 -0.464 0.000 0.201 64 G HA3 -0.159 3.523 3.960 -0.464 0.000 0.201 64 G C -0.309 174.564 174.900 -0.045 0.000 0.998 64 G CA -0.326 44.756 45.100 -0.030 0.000 0.651 64 G HN 0.486 nan 8.290 nan 0.000 0.489 65 V N 2.202 122.090 119.914 -0.044 0.000 2.333 65 V HA 0.715 4.556 4.120 -0.464 0.000 0.274 65 V C 1.123 177.193 176.094 -0.041 0.000 1.028 65 V CA 0.207 62.480 62.300 -0.045 0.000 0.851 65 V CB 0.770 32.560 31.823 -0.054 0.000 1.000 65 V HN 0.637 nan 8.190 nan 0.000 0.456 66 G N 3.200 111.975 108.800 -0.043 0.000 2.641 66 G HA2 0.344 4.025 3.960 -0.464 0.000 0.239 66 G HA3 0.344 4.025 3.960 -0.464 0.000 0.239 66 G C 0.957 175.844 174.900 -0.021 0.000 1.402 66 G CA 0.391 45.470 45.100 -0.034 0.000 1.046 66 G HN 0.507 nan 8.290 nan 0.000 0.565 67 T N 0.588 115.133 114.554 -0.015 0.000 2.737 67 T HA -0.048 4.024 4.350 -0.464 0.000 0.265 67 T C 2.431 177.135 174.700 0.006 0.000 1.038 67 T CA 1.033 63.132 62.100 -0.003 0.000 1.144 67 T CB -0.113 68.755 68.868 -0.001 0.000 0.866 67 T HN 0.195 nan 8.240 nan 0.000 0.434 68 K N 1.220 121.623 120.400 0.005 0.000 2.044 68 K HA 0.033 4.075 4.320 -0.464 0.000 0.210 68 K C 2.187 178.814 176.600 0.046 0.000 1.049 68 K CA 1.181 57.483 56.287 0.024 0.000 0.927 68 K CB -0.728 31.781 32.500 0.016 0.000 0.713 68 K HN 0.404 nan 8.250 nan 0.000 0.443 69 I N 0.591 121.181 120.570 0.033 0.000 2.439 69 I HA -0.178 3.713 4.170 -0.464 0.000 0.251 69 I C 2.316 178.459 176.117 0.044 0.000 1.139 69 I CA 0.685 62.023 61.300 0.063 0.000 1.438 69 I CB -0.274 37.751 38.000 0.043 0.000 1.085 69 I HN 0.027 nan 8.210 nan 0.000 0.427 70 A N 0.490 123.323 122.820 0.022 0.000 1.902 70 A HA -0.220 3.822 4.320 -0.464 0.000 0.217 70 A C 2.227 179.832 177.584 0.034 0.000 1.181 70 A CA 1.548 53.597 52.037 0.019 0.000 0.623 70 A CB -0.491 18.512 19.000 0.006 0.000 0.818 70 A HN 0.386 nan 8.150 nan 0.000 0.443 71 E N -0.276 119.946 120.200 0.037 0.000 2.077 71 E HA -0.184 3.887 4.350 -0.464 0.000 0.193 71 E C 2.048 178.683 176.600 0.058 0.000 0.989 71 E CA 1.310 57.736 56.400 0.042 0.000 0.800 71 E CB -0.102 29.621 29.700 0.038 0.000 0.746 71 E HN 0.576 nan 8.360 nan 0.000 0.452 72 K N 0.297 120.739 120.400 0.068 0.000 2.097 72 K HA -0.103 3.939 4.320 -0.464 0.000 0.206 72 K C 2.100 178.766 176.600 0.109 0.000 1.049 72 K CA 0.872 57.209 56.287 0.083 0.000 0.933 72 K CB -0.045 32.506 32.500 0.086 0.000 0.717 72 K HN 0.158 nan 8.250 nan 0.000 0.442 73 I N 1.319 121.944 120.570 0.092 0.000 2.315 73 I HA -0.261 3.630 4.170 -0.464 0.000 0.248 73 I C 1.691 177.897 176.117 0.149 0.000 1.117 73 I CA 1.073 62.446 61.300 0.120 0.000 1.404 73 I CB -0.213 37.829 38.000 0.070 0.000 1.071 73 I HN 0.151 nan 8.210 nan 0.000 0.419 74 D N 0.577 121.035 120.400 0.097 0.000 2.117 74 D HA -0.221 4.141 4.640 -0.464 0.000 0.197 74 D C 2.000 178.347 176.300 0.078 0.000 0.987 74 D CA 1.194 55.239 54.000 0.075 0.000 0.829 74 D CB -0.158 40.671 40.800 0.049 0.000 0.961 74 D HN 0.394 nan 8.370 nan 0.000 0.460 75 E N -0.424 119.829 120.200 0.088 0.000 2.051 75 E HA -0.190 3.881 4.350 -0.464 0.000 0.192 75 E C 2.051 178.707 176.600 0.094 0.000 0.991 75 E CA 0.608 57.054 56.400 0.076 0.000 0.799 75 E CB -0.161 29.586 29.700 0.078 0.000 0.748 75 E HN 0.162 nan 8.360 nan 0.000 0.449 76 F N 1.154 121.109 119.950 0.008 0.000 2.102 76 F HA -0.153 4.096 4.527 -0.463 0.000 0.298 76 F C 1.963 177.769 175.800 0.010 0.000 1.105 76 F CA 1.324 59.328 58.000 0.008 0.000 1.239 76 F CB -0.174 38.833 39.000 0.011 0.000 0.991 76 F HN 0.001 nan 8.300 nan 0.000 0.474 77 L N -0.405 120.868 121.223 0.084 0.000 2.083 77 L HA -0.193 3.869 4.340 -0.464 0.000 0.209 77 L C 2.699 179.522 176.870 -0.079 0.000 1.083 77 L CA 1.126 55.962 54.840 -0.007 0.000 0.752 77 L CB -1.080 41.024 42.059 0.076 0.000 0.899 77 L HN 0.255 nan 8.230 nan 0.000 0.433 78 A N -0.173 122.619 122.820 -0.048 0.000 1.874 78 A HA -0.151 3.890 4.320 -0.464 0.000 0.214 78 A C 2.354 179.888 177.584 -0.085 0.000 1.189 78 A CA 2.010 54.018 52.037 -0.049 0.000 0.615 78 A CB -0.643 18.347 19.000 -0.017 0.000 0.830 78 A HN 0.472 nan 8.150 nan 0.000 0.443 79 T N -5.619 108.869 114.554 -0.110 0.000 3.015 79 T HA 0.424 4.495 4.350 -0.464 0.000 0.250 79 T C 1.390 175.964 174.700 -0.210 0.000 1.057 79 T CA 1.164 63.192 62.100 -0.120 0.000 1.066 79 T CB 0.379 69.206 68.868 -0.069 0.000 0.959 79 T HN 1.734 nan 8.240 nan 0.000 0.488 80 G N 2.130 110.684 108.800 -0.410 0.000 2.141 80 G HA2 -0.197 3.485 3.960 -0.464 0.000 0.242 80 G HA3 -0.197 3.485 3.960 -0.464 0.000 0.242 80 G C -0.109 174.472 174.900 -0.531 0.000 0.982 80 G CA 0.461 45.161 45.100 -0.667 0.000 0.662 80 G HN 1.019 nan 8.290 nan 0.000 0.527 81 K N -1.975 118.285 120.400 -0.233 0.000 2.614 81 K HA 0.821 4.863 4.320 -0.464 0.000 0.293 81 K C -1.966 174.740 176.600 0.176 0.000 1.045 81 K CA -1.336 55.006 56.287 0.091 0.000 0.880 81 K CB 1.256 33.775 32.500 0.031 0.000 1.552 81 K HN 0.574 nan 8.250 nan 0.000 0.404 82 L N 1.625 122.941 121.223 0.155 0.000 2.406 82 L HA 0.481 4.543 4.340 -0.464 0.000 0.272 82 L C 0.756 177.645 176.870 0.032 0.000 0.980 82 L CA -0.293 54.605 54.840 0.097 0.000 0.831 82 L CB 1.819 43.927 42.059 0.082 0.000 1.253 82 L HN 0.774 nan 8.230 nan 0.000 0.406 83 R N 2.043 122.554 120.500 0.017 0.000 2.081 83 R HA -0.147 3.914 4.340 -0.464 0.000 0.235 83 R C 1.708 177.990 176.300 -0.029 0.000 1.131 83 R CA 1.805 57.903 56.100 -0.004 0.000 0.960 83 R CB -0.086 30.213 30.300 -0.001 0.000 0.856 83 R HN 0.605 nan 8.270 nan 0.000 0.436 84 K N 1.021 121.397 120.400 -0.040 0.000 2.074 84 K HA -0.177 3.865 4.320 -0.464 0.000 0.209 84 K C 1.909 178.421 176.600 -0.147 0.000 1.048 84 K CA 1.393 57.627 56.287 -0.089 0.000 0.926 84 K CB -0.061 32.388 32.500 -0.085 0.000 0.713 84 K HN 0.172 nan 8.250 nan 0.000 0.444 85 L N 0.630 121.784 121.223 -0.115 0.000 2.131 85 L HA -0.112 3.950 4.340 -0.464 0.000 0.206 85 L C 2.464 179.287 176.870 -0.079 0.000 1.087 85 L CA 0.737 55.501 54.840 -0.126 0.000 0.767 85 L CB -0.338 41.675 42.059 -0.077 0.000 0.917 85 L HN 0.211 nan 8.230 nan 0.000 0.441 86 E N 0.481 120.655 120.200 -0.042 0.000 2.097 86 E HA -0.300 3.772 4.350 -0.464 0.000 0.196 86 E C 2.030 178.611 176.600 -0.032 0.000 1.000 86 E CA 1.376 57.762 56.400 -0.023 0.000 0.804 86 E CB -0.125 29.568 29.700 -0.011 0.000 0.740 86 E HN 0.412 nan 8.360 nan 0.000 0.454 87 K N 0.790 121.161 120.400 -0.048 0.000 2.057 87 K HA -0.073 3.969 4.320 -0.464 0.000 0.206 87 K C 2.304 178.873 176.600 -0.052 0.000 1.050 87 K CA 0.732 56.993 56.287 -0.043 0.000 0.935 87 K CB -0.112 32.360 32.500 -0.048 0.000 0.715 87 K HN 0.018 nan 8.250 nan 0.000 0.439 88 I N 1.162 121.666 120.570 -0.110 0.000 2.208 88 I HA -0.297 3.594 4.170 -0.464 0.000 0.245 88 I C 2.376 178.483 176.117 -0.017 0.000 1.097 88 I CA 1.316 62.547 61.300 -0.115 0.000 1.363 88 I CB -0.217 37.601 38.000 -0.303 0.000 1.051 88 I HN 0.198 nan 8.210 nan 0.000 0.413 89 R N 0.221 120.709 120.500 -0.019 0.000 2.148 89 R HA -0.131 3.930 4.340 -0.464 0.000 0.227 89 R C 2.024 178.332 176.300 0.014 0.000 1.103 89 R CA 0.823 56.930 56.100 0.011 0.000 0.983 89 R CB -0.166 30.138 30.300 0.007 0.000 0.874 89 R HN 0.416 nan 8.270 nan 0.000 0.451 90 Q N 0.604 120.407 119.800 0.005 0.000 2.389 90 Q HA -0.011 4.050 4.340 -0.464 0.000 0.204 90 Q C -0.192 175.818 176.000 0.017 0.000 0.944 90 Q CA 0.516 56.324 55.803 0.008 0.000 0.908 90 Q CB -0.164 28.575 28.738 0.002 0.000 1.002 90 Q HN 0.232 nan 8.270 nan 0.000 0.493 91 D N 1.277 121.693 120.400 0.027 0.000 2.339 91 D HA -0.008 4.353 4.640 -0.464 0.000 0.256 91 D C 0.482 176.812 176.300 0.051 0.000 1.214 91 D CA -0.001 54.025 54.000 0.042 0.000 0.877 91 D CB 0.726 41.564 40.800 0.063 0.000 1.111 91 D HN -0.126 nan 8.370 nan 0.000 0.478 92 D N 2.337 122.761 120.400 0.040 0.000 2.097 92 D HA -0.144 4.218 4.640 -0.464 0.000 0.195 92 D C 1.618 177.950 176.300 0.054 0.000 0.989 92 D CA 1.236 55.259 54.000 0.038 0.000 0.827 92 D CB -0.091 40.724 40.800 0.026 0.000 0.966 92 D HN 0.461 nan 8.370 nan 0.000 0.456 93 T N 0.716 115.305 114.554 0.058 0.000 2.708 93 T HA -0.103 3.968 4.350 -0.464 0.000 0.266 93 T C 2.266 177.017 174.700 0.084 0.000 1.037 93 T CA 1.362 63.501 62.100 0.064 0.000 1.146 93 T CB -0.226 68.676 68.868 0.057 0.000 0.865 93 T HN 0.035 nan 8.240 nan 0.000 0.435 94 S N 1.494 117.261 115.700 0.111 0.000 2.359 94 S HA -0.117 4.074 4.470 -0.464 0.000 0.224 94 S C 2.514 177.199 174.600 0.142 0.000 1.035 94 S CA 1.321 59.615 58.200 0.157 0.000 1.018 94 S CB -0.453 62.896 63.200 0.249 0.000 0.876 94 S HN 0.462 nan 8.310 nan 0.000 0.448 95 S N 1.653 117.424 115.700 0.118 0.000 2.370 95 S HA -0.081 4.110 4.470 -0.464 0.000 0.226 95 S C 2.210 176.892 174.600 0.137 0.000 1.033 95 S CA 1.287 59.554 58.200 0.112 0.000 1.011 95 S CB -0.425 62.816 63.200 0.069 0.000 0.852 95 S HN 0.480 nan 8.310 nan 0.000 0.457 96 S N 1.493 117.263 115.700 0.117 0.000 2.368 96 S HA 0.052 4.243 4.470 -0.464 0.000 0.224 96 S C 1.818 176.515 174.600 0.163 0.000 1.029 96 S CA 0.942 59.230 58.200 0.146 0.000 0.988 96 S CB -0.385 62.875 63.200 0.101 0.000 0.838 96 S HN 0.415 nan 8.310 nan 0.000 0.462 97 I N 1.963 122.601 120.570 0.113 0.000 2.252 97 I HA -0.176 3.715 4.170 -0.464 0.000 0.245 97 I C 2.273 178.433 176.117 0.072 0.000 1.102 97 I CA 0.845 62.191 61.300 0.076 0.000 1.385 97 I CB -0.466 37.556 38.000 0.037 0.000 1.064 97 I HN 0.237 nan 8.210 nan 0.000 0.414 98 N N 0.861 119.625 118.700 0.106 0.000 2.104 98 N HA -0.221 4.240 4.740 -0.464 0.000 0.190 98 N C 1.810 177.400 175.510 0.132 0.000 1.024 98 N CA 1.505 54.621 53.050 0.111 0.000 0.853 98 N CB -0.420 38.156 38.487 0.148 0.000 1.008 98 N HN 0.261 nan 8.380 nan 0.000 0.424 99 F N 2.105 122.083 119.950 0.046 0.000 2.051 99 F HA -0.071 4.178 4.527 -0.464 0.000 0.296 99 F C 2.240 178.051 175.800 0.020 0.000 1.122 99 F CA 1.126 59.151 58.000 0.041 0.000 1.201 99 F CB -0.764 38.241 39.000 0.009 0.000 0.978 99 F HN -0.075 nan 8.300 nan 0.000 0.472 100 L N 0.265 121.331 121.223 -0.263 0.000 2.051 100 L HA -0.291 3.770 4.340 -0.464 0.000 0.214 100 L C 2.468 179.185 176.870 -0.256 0.000 1.076 100 L CA 2.110 56.737 54.840 -0.354 0.000 0.758 100 L CB -1.572 40.452 42.059 -0.060 0.000 0.890 100 L HN 0.414 nan 8.230 nan 0.000 0.433 101 T N -3.201 111.279 114.554 -0.124 0.000 3.025 101 T HA -0.164 3.907 4.350 -0.464 0.000 0.270 101 T C 1.782 176.443 174.700 -0.066 0.000 1.126 101 T CA 0.666 62.721 62.100 -0.075 0.000 1.105 101 T CB -0.313 68.528 68.868 -0.046 0.000 0.884 101 T HN 0.323 nan 8.240 nan 0.000 0.522 102 R N 0.473 120.910 120.500 -0.105 0.000 2.235 102 R HA 0.178 4.239 4.340 -0.464 0.000 0.213 102 R C 0.173 176.533 176.300 0.100 0.000 1.059 102 R CA 0.055 56.167 56.100 0.020 0.000 0.997 102 R CB -0.108 30.248 30.300 0.094 0.000 0.884 102 R HN 0.315 nan 8.270 nan 0.000 0.462 103 V N 1.428 121.325 119.914 -0.029 0.000 2.488 103 V HA 0.002 3.843 4.120 -0.464 0.000 0.277 103 V C 0.496 176.626 176.094 0.061 0.000 1.046 103 V CA -0.220 62.107 62.300 0.045 0.000 0.986 103 V CB 1.503 33.247 31.823 -0.132 0.000 0.989 103 V HN 0.122 nan 8.190 nan 0.000 0.475 104 S N 4.173 119.978 115.700 0.175 0.000 2.546 104 S HA 0.388 4.580 4.470 -0.464 0.000 0.290 104 S C 1.255 175.822 174.600 -0.054 0.000 1.262 104 S CA 0.795 59.104 58.200 0.181 0.000 1.083 104 S CB -0.207 63.245 63.200 0.420 0.000 0.859 104 S HN 1.627 nan 8.310 nan 0.000 0.495 105 G N 4.179 112.758 108.800 -0.369 0.000 2.218 105 G HA2 -0.184 3.497 3.960 -0.464 0.000 0.216 105 G HA3 -0.184 3.497 3.960 -0.464 0.000 0.216 105 G C 0.086 174.830 174.900 -0.260 0.000 0.994 105 G CA -0.042 44.621 45.100 -0.727 0.000 0.637 105 G HN 0.709 nan 8.290 nan 0.000 0.505 106 I N 2.336 122.832 120.570 -0.124 0.000 2.307 106 I HA 0.564 4.455 4.170 -0.464 0.000 0.289 106 I C 1.106 177.193 176.117 -0.050 0.000 1.021 106 I CA -0.171 61.111 61.300 -0.030 0.000 1.224 106 I CB 1.261 39.268 38.000 0.012 0.000 1.376 106 I HN 0.184 nan 8.210 nan 0.000 0.470 107 G N 6.183 114.949 108.800 -0.057 0.000 2.642 107 G HA2 0.410 4.092 3.960 -0.464 0.000 0.291 107 G HA3 0.410 4.092 3.960 -0.464 0.000 0.291 107 G C -2.123 172.736 174.900 -0.067 0.000 1.345 107 G CA -1.142 43.915 45.100 -0.071 0.000 1.043 107 G HN 0.312 nan 8.290 nan 0.000 0.528 108 P HA -0.148 nan 4.420 nan 0.000 0.215 108 P C 2.234 179.485 177.300 -0.083 0.000 1.157 108 P CA 1.967 65.013 63.100 -0.089 0.000 0.874 108 P CB 0.185 31.816 31.700 -0.115 0.000 0.790 109 S N -1.050 114.595 115.700 -0.092 0.000 2.343 109 S HA -0.163 4.029 4.470 -0.464 0.000 0.219 109 S C 2.025 176.541 174.600 -0.139 0.000 1.033 109 S CA 1.495 59.633 58.200 -0.104 0.000 1.014 109 S CB -1.178 61.962 63.200 -0.101 0.000 0.915 109 S HN 0.072 nan 8.310 nan 0.000 0.435 110 A N 1.400 124.128 122.820 -0.155 0.000 1.940 110 A HA 0.111 4.153 4.320 -0.464 0.000 0.219 110 A C 2.428 179.901 177.584 -0.185 0.000 1.176 110 A CA 2.036 53.909 52.037 -0.272 0.000 0.631 110 A CB -1.367 17.535 19.000 -0.163 0.000 0.814 110 A HN 0.748 nan 8.150 nan 0.000 0.446 111 A N -0.306 122.514 122.820 -0.000 0.000 1.858 111 A HA -0.184 3.857 4.320 -0.464 0.000 0.216 111 A C 2.264 179.883 177.584 0.057 0.000 1.190 111 A CA 1.841 53.939 52.037 0.102 0.000 0.617 111 A CB -0.526 18.498 19.000 0.039 0.000 0.827 111 A HN 0.558 nan 8.150 nan 0.000 0.443 112 R N -0.201 120.288 120.500 -0.018 0.000 2.096 112 R HA -0.158 3.903 4.340 -0.464 0.000 0.235 112 R C 2.272 178.547 176.300 -0.042 0.000 1.127 112 R CA 1.914 58.001 56.100 -0.023 0.000 0.968 112 R CB -0.242 30.030 30.300 -0.046 0.000 0.861 112 R HN 0.563 nan 8.270 nan 0.000 0.440 113 K N -0.510 119.815 120.400 -0.125 0.000 2.057 113 K HA -0.146 3.896 4.320 -0.464 0.000 0.207 113 K C 1.783 178.301 176.600 -0.137 0.000 1.049 113 K CA 1.524 57.701 56.287 -0.183 0.000 0.931 113 K CB -0.141 32.165 32.500 -0.324 0.000 0.714 113 K HN 0.064 nan 8.250 nan 0.000 0.440 114 F N 0.880 120.815 119.950 -0.026 0.000 2.134 114 F HA -0.186 4.062 4.527 -0.465 0.000 0.299 114 F C 2.260 178.052 175.800 -0.012 0.000 1.097 114 F CA 0.884 58.871 58.000 -0.022 0.000 1.264 114 F CB -0.799 38.183 39.000 -0.030 0.000 1.001 114 F HN -0.167 nan 8.300 nan 0.000 0.479 115 V N -0.056 119.966 119.914 0.180 0.000 2.392 115 V HA -0.285 3.557 4.120 -0.464 0.000 0.249 115 V C 1.898 178.033 176.094 0.069 0.000 1.059 115 V CA 2.012 64.376 62.300 0.106 0.000 1.051 115 V CB -0.630 31.241 31.823 0.079 0.000 0.658 115 V HN 0.218 nan 8.190 nan 0.000 0.455 116 D N 0.038 120.465 120.400 0.045 0.000 2.218 116 D HA -0.130 4.232 4.640 -0.464 0.000 0.204 116 D C 2.043 178.362 176.300 0.031 0.000 0.976 116 D CA 1.037 55.050 54.000 0.022 0.000 0.853 116 D CB -0.088 40.708 40.800 -0.006 0.000 0.939 116 D HN 0.599 nan 8.370 nan 0.000 0.481 117 E N -1.004 119.231 120.200 0.057 0.000 2.474 117 E HA 0.270 4.342 4.350 -0.464 0.000 0.195 117 E C 1.128 177.766 176.600 0.063 0.000 1.039 117 E CA 0.323 56.760 56.400 0.062 0.000 0.881 117 E CB 0.733 30.489 29.700 0.094 0.000 0.970 117 E HN 0.214 nan 8.360 nan 0.000 0.486 118 G N 1.702 110.540 108.800 0.064 0.000 2.159 118 G HA2 -0.248 3.434 3.960 -0.464 0.000 0.227 118 G HA3 -0.248 3.434 3.960 -0.464 0.000 0.227 118 G C 0.184 175.110 174.900 0.042 0.000 0.986 118 G CA -0.351 44.776 45.100 0.045 0.000 0.651 118 G HN 0.217 nan 8.290 nan 0.000 0.523 119 I N 0.882 121.494 120.570 0.070 0.000 2.282 119 I HA 0.326 4.218 4.170 -0.464 0.000 0.290 119 I C 1.011 177.150 176.117 0.036 0.000 1.090 119 I CA -0.208 61.106 61.300 0.022 0.000 1.231 119 I CB 0.952 38.944 38.000 -0.015 0.000 1.434 119 I HN 0.068 nan 8.210 nan 0.000 0.487 120 K N 2.855 123.270 120.400 0.025 0.000 2.440 120 K HA 0.157 4.199 4.320 -0.464 0.000 0.207 120 K C 0.522 177.168 176.600 0.077 0.000 1.112 120 K CA 0.070 56.393 56.287 0.060 0.000 1.036 120 K CB 0.957 33.483 32.500 0.044 0.000 0.935 120 K HN 0.677 nan 8.250 nan 0.000 0.564 121 T N -2.521 112.049 114.554 0.028 0.000 2.888 121 T HA 0.267 4.339 4.350 -0.464 0.000 0.288 121 T C 0.710 175.440 174.700 0.050 0.000 1.063 121 T CA -0.886 61.221 62.100 0.011 0.000 1.010 121 T CB 1.305 70.121 68.868 -0.087 0.000 1.214 121 T HN -0.102 nan 8.240 nan 0.000 0.533 122 L N 0.894 122.141 121.223 0.040 0.000 2.017 122 L HA 0.072 4.134 4.340 -0.464 0.000 0.208 122 L C 2.734 179.558 176.870 -0.077 0.000 1.073 122 L CA 2.396 57.223 54.840 -0.022 0.000 0.745 122 L CB -0.997 41.034 42.059 -0.047 0.000 0.894 122 L HN 0.992 nan 8.230 nan 0.000 0.432 123 E N -0.805 119.353 120.200 -0.070 0.000 2.070 123 E HA -0.282 3.790 4.350 -0.464 0.000 0.197 123 E C 1.660 178.217 176.600 -0.073 0.000 1.004 123 E CA 1.768 58.128 56.400 -0.066 0.000 0.805 123 E CB -0.168 29.497 29.700 -0.058 0.000 0.744 123 E HN 0.548 nan 8.360 nan 0.000 0.451 124 D N 0.771 121.128 120.400 -0.072 0.000 2.104 124 D HA -0.175 4.187 4.640 -0.464 0.000 0.194 124 D C 2.257 178.481 176.300 -0.125 0.000 0.994 124 D CA 1.074 55.026 54.000 -0.080 0.000 0.830 124 D CB -0.375 40.386 40.800 -0.066 0.000 0.959 124 D HN 0.292 nan 8.370 nan 0.000 0.452 125 L N 0.447 121.570 121.223 -0.167 0.000 2.042 125 L HA -0.173 3.889 4.340 -0.464 0.000 0.210 125 L C 2.670 179.430 176.870 -0.184 0.000 1.076 125 L CA 1.221 55.915 54.840 -0.244 0.000 0.749 125 L CB -0.285 41.605 42.059 -0.282 0.000 0.893 125 L HN -0.043 nan 8.230 nan 0.000 0.432 126 R N 0.613 121.029 120.500 -0.140 0.000 2.096 126 R HA -0.162 3.899 4.340 -0.464 0.000 0.235 126 R C 2.111 178.357 176.300 -0.090 0.000 1.127 126 R CA 1.551 57.584 56.100 -0.112 0.000 0.968 126 R CB -0.215 30.030 30.300 -0.092 0.000 0.861 126 R HN 0.470 nan 8.270 nan 0.000 0.440 127 K N -0.438 119.914 120.400 -0.080 0.000 2.487 127 K HA 0.060 4.102 4.320 -0.464 0.000 0.192 127 K C 0.488 177.053 176.600 -0.058 0.000 1.027 127 K CA 0.672 56.923 56.287 -0.060 0.000 1.054 127 K CB 0.336 32.807 32.500 -0.048 0.000 0.824 127 K HN 0.029 nan 8.250 nan 0.000 0.510 128 N N 1.739 120.391 118.700 -0.080 0.000 2.416 128 N HA 0.064 4.526 4.740 -0.464 0.000 0.267 128 N C -0.022 175.442 175.510 -0.077 0.000 1.294 128 N CA -0.020 52.988 53.050 -0.070 0.000 0.891 128 N CB 0.839 39.275 38.487 -0.086 0.000 1.238 128 N HN 0.299 nan 8.380 nan 0.000 0.508 129 E N 1.003 121.159 120.200 -0.074 0.000 2.130 129 E HA -0.212 3.860 4.350 -0.464 0.000 0.196 129 E C 1.081 177.665 176.600 -0.026 0.000 0.998 129 E CA 1.212 57.572 56.400 -0.066 0.000 0.806 129 E CB 0.061 29.724 29.700 -0.061 0.000 0.738 129 E HN 0.495 nan 8.360 nan 0.000 0.459 130 D N 1.253 121.646 120.400 -0.012 0.000 2.228 130 D HA -0.215 4.147 4.640 -0.464 0.000 0.203 130 D C 1.186 177.507 176.300 0.034 0.000 0.988 130 D CA 1.128 55.135 54.000 0.011 0.000 0.864 130 D CB -0.288 40.518 40.800 0.010 0.000 0.928 130 D HN 0.174 nan 8.370 nan 0.000 0.469 131 K N -0.157 120.269 120.400 0.045 0.000 2.417 131 K HA 0.237 4.278 4.320 -0.464 0.000 0.196 131 K C 0.351 177.053 176.600 0.170 0.000 1.023 131 K CA -0.087 56.269 56.287 0.115 0.000 1.122 131 K CB 0.593 33.197 32.500 0.172 0.000 0.850 131 K HN 0.197 nan 8.250 nan 0.000 0.521 132 L N 2.313 123.588 121.223 0.088 0.000 2.317 132 L HA 0.214 4.275 4.340 -0.464 0.000 0.281 132 L C 0.101 177.022 176.870 0.085 0.000 1.024 132 L CA -1.190 53.708 54.840 0.097 0.000 0.810 132 L CB 1.156 43.211 42.059 -0.007 0.000 1.240 132 L HN 0.137 nan 8.230 nan 0.000 0.427 133 N N -0.472 118.290 118.700 0.103 0.000 2.317 133 N HA -0.052 4.409 4.740 -0.464 0.000 0.245 133 N C 0.843 176.428 175.510 0.124 0.000 1.294 133 N CA -0.129 52.987 53.050 0.111 0.000 0.924 133 N CB 0.269 38.821 38.487 0.109 0.000 1.186 133 N HN 0.578 nan 8.380 nan 0.000 0.495 134 H N -1.208 117.912 119.070 0.084 0.000 2.289 134 H HA -0.234 4.043 4.556 -0.465 0.000 0.296 134 H C 1.931 177.344 175.328 0.142 0.000 1.091 134 H CA 2.561 58.663 56.048 0.090 0.000 1.274 134 H CB -0.516 29.292 29.762 0.077 0.000 1.364 134 H HN 0.814 nan 8.280 nan 0.000 0.490 135 H N -0.367 118.713 119.070 0.017 0.000 2.290 135 H HA -0.167 4.110 4.556 -0.465 0.000 0.298 135 H C 2.270 177.574 175.328 -0.040 0.000 1.087 135 H CA 1.634 57.674 56.048 -0.014 0.000 1.291 135 H CB 0.127 29.926 29.762 0.061 0.000 1.369 135 H HN 0.543 nan 8.280 nan 0.000 0.492 136 Q N 0.008 119.874 119.800 0.111 0.000 2.181 136 Q HA -0.192 3.870 4.340 -0.464 0.000 0.205 136 Q C 2.496 178.486 176.000 -0.015 0.000 0.980 136 Q CA 1.344 57.159 55.803 0.020 0.000 0.862 136 Q CB -0.096 28.649 28.738 0.012 0.000 0.905 136 Q HN 0.444 nan 8.270 nan 0.000 0.429 137 R N 0.437 120.906 120.500 -0.053 0.000 2.075 137 R HA -0.127 3.934 4.340 -0.464 0.000 0.232 137 R C 1.988 178.197 176.300 -0.152 0.000 1.126 137 R CA 1.043 57.075 56.100 -0.113 0.000 0.963 137 R CB 0.069 30.298 30.300 -0.119 0.000 0.858 137 R HN 0.179 nan 8.270 nan 0.000 0.435 138 I N 0.245 120.723 120.570 -0.153 0.000 2.286 138 I HA -0.073 3.819 4.170 -0.464 0.000 0.245 138 I C 2.426 178.545 176.117 0.003 0.000 1.104 138 I CA 1.443 62.683 61.300 -0.100 0.000 1.397 138 I CB -1.714 36.274 38.000 -0.019 0.000 1.072 138 I HN 0.347 nan 8.210 nan 0.000 0.417 139 G N 1.256 110.135 108.800 0.133 0.000 2.442 139 G HA2 -0.261 3.421 3.960 -0.464 0.000 0.219 139 G HA3 -0.261 3.421 3.960 -0.464 0.000 0.219 139 G C 1.758 176.678 174.900 0.034 0.000 1.141 139 G CA 0.825 46.042 45.100 0.195 0.000 0.763 139 G HN 0.344 nan 8.290 nan 0.000 0.554 140 L N 0.681 121.874 121.223 -0.050 0.000 2.027 140 L HA 0.146 4.208 4.340 -0.464 0.000 0.206 140 L C 2.619 179.400 176.870 -0.149 0.000 1.074 140 L CA 2.448 57.231 54.840 -0.096 0.000 0.745 140 L CB -0.639 41.328 42.059 -0.153 0.000 0.898 140 L HN 0.223 nan 8.230 nan 0.000 0.433 141 K N -1.080 119.147 120.400 -0.290 0.000 2.044 141 K HA -0.241 3.801 4.320 -0.464 0.000 0.210 141 K C 0.782 177.011 176.600 -0.617 0.000 1.049 141 K CA 2.017 58.003 56.287 -0.501 0.000 0.927 141 K CB -0.274 31.781 32.500 -0.741 0.000 0.713 141 K HN 0.433 nan 8.250 nan 0.000 0.443 142 Y N -0.144 119.910 120.300 -0.410 0.000 2.746 142 Y HA 0.097 4.369 4.550 -0.463 0.000 0.312 142 Y C 0.934 176.447 175.900 -0.645 0.000 1.117 142 Y CA -0.860 56.832 58.100 -0.680 0.000 1.324 142 Y CB -0.399 37.257 38.460 -1.340 0.000 1.173 142 Y HN 0.083 nan 8.280 nan 0.000 0.529 143 F N 0.902 120.675 119.950 -0.295 0.000 2.065 143 F HA -0.165 4.084 4.527 -0.464 0.000 0.298 143 F C 2.155 177.925 175.800 -0.049 0.000 1.112 143 F CA 2.066 59.980 58.000 -0.144 0.000 1.212 143 F CB -0.633 38.317 39.000 -0.084 0.000 0.975 143 F HN 0.183 nan 8.300 nan 0.000 0.476 144 G N -0.238 108.437 108.800 -0.209 0.000 2.453 144 G HA2 -0.292 3.390 3.960 -0.464 0.000 0.215 144 G HA3 -0.292 3.390 3.960 -0.464 0.000 0.215 144 G C 1.382 176.189 174.900 -0.154 0.000 1.201 144 G CA 1.034 45.996 45.100 -0.230 0.000 0.784 144 G HN 0.356 nan 8.290 nan 0.000 0.545 145 D N 0.563 120.934 120.400 -0.049 0.000 2.126 145 D HA -0.119 4.243 4.640 -0.464 0.000 0.190 145 D C 2.172 178.587 176.300 0.192 0.000 1.001 145 D CA 0.723 54.766 54.000 0.071 0.000 0.841 145 D CB -0.454 40.428 40.800 0.137 0.000 0.949 145 D HN 0.234 nan 8.370 nan 0.000 0.446 146 F N 1.225 121.160 119.950 -0.026 0.000 2.373 146 F HA -0.059 4.191 4.527 -0.461 0.000 0.300 146 F C 2.160 177.908 175.800 -0.087 0.000 1.080 146 F CA 0.515 58.489 58.000 -0.044 0.000 1.417 146 F CB -0.585 38.410 39.000 -0.008 0.000 1.070 146 F HN 0.065 nan 8.300 nan 0.000 0.546 147 E N 0.287 120.499 120.200 0.019 0.000 2.442 147 E HA -0.033 4.038 4.350 -0.464 0.000 0.195 147 E C 0.592 177.189 176.600 -0.005 0.000 1.030 147 E CA 0.202 56.570 56.400 -0.053 0.000 0.869 147 E CB 0.161 29.745 29.700 -0.193 0.000 0.857 147 E HN 0.365 nan 8.360 nan 0.000 0.505 148 K N 1.478 121.894 120.400 0.026 0.000 2.185 148 K HA 0.223 4.265 4.320 -0.464 0.000 0.271 148 K C 0.478 177.099 176.600 0.036 0.000 1.013 148 K CA -0.517 55.790 56.287 0.033 0.000 0.943 148 K CB 1.052 33.581 32.500 0.048 0.000 0.998 148 K HN -0.200 nan 8.250 nan 0.000 0.468 149 R N 1.492 122.010 120.500 0.030 0.000 2.577 149 R HA 0.371 4.432 4.340 -0.464 0.000 0.269 149 R C 0.231 176.551 176.300 0.033 0.000 1.084 149 R CA -0.440 55.675 56.100 0.026 0.000 1.163 149 R CB 0.335 30.650 30.300 0.024 0.000 1.100 149 R HN 0.556 nan 8.270 nan 0.000 0.547 150 I N 3.261 123.846 120.570 0.026 0.000 2.355 150 I HA 0.249 4.141 4.170 -0.464 0.000 0.288 150 I C -2.108 174.033 176.117 0.039 0.000 0.999 150 I CA -2.353 58.965 61.300 0.028 0.000 1.163 150 I CB 1.848 39.852 38.000 0.006 0.000 1.316 150 I HN 0.116 nan 8.210 nan 0.000 0.454 151 P HA 0.109 nan 4.420 nan 0.000 0.269 151 P C 0.542 177.881 177.300 0.064 0.000 1.209 151 P CA -0.310 62.822 63.100 0.053 0.000 0.776 151 P CB 0.723 32.458 31.700 0.059 0.000 0.876 152 R N 2.567 123.114 120.500 0.078 0.000 2.127 152 R HA -0.219 3.843 4.340 -0.464 0.000 0.238 152 R C 1.867 178.240 176.300 0.122 0.000 1.134 152 R CA 1.614 57.794 56.100 0.132 0.000 0.975 152 R CB -0.206 30.153 30.300 0.099 0.000 0.865 152 R HN 0.563 nan 8.270 nan 0.000 0.447 153 E N 0.511 120.756 120.200 0.075 0.000 2.085 153 E HA -0.235 3.836 4.350 -0.464 0.000 0.194 153 E C 1.431 178.048 176.600 0.028 0.000 0.994 153 E CA 1.573 58.007 56.400 0.057 0.000 0.801 153 E CB 0.064 29.794 29.700 0.051 0.000 0.743 153 E HN 0.480 nan 8.360 nan 0.000 0.453 154 E N -0.484 119.723 120.200 0.012 0.000 2.152 154 E HA -0.141 3.930 4.350 -0.464 0.000 0.192 154 E C 2.115 178.669 176.600 -0.078 0.000 0.983 154 E CA 0.682 57.044 56.400 -0.062 0.000 0.818 154 E CB 0.039 29.698 29.700 -0.069 0.000 0.758 154 E HN 0.324 nan 8.360 nan 0.000 0.467 155 M N 0.299 119.879 119.600 -0.033 0.000 2.159 155 M HA -0.125 4.077 4.480 -0.464 0.000 0.263 155 M C 2.289 178.465 176.300 -0.207 0.000 1.063 155 M CA 1.264 56.490 55.300 -0.122 0.000 1.110 155 M CB -0.690 31.899 32.600 -0.017 0.000 1.374 155 M HN 0.185 nan 8.290 nan 0.000 0.411 156 L N -0.226 120.974 121.223 -0.038 0.000 2.046 156 L HA -0.251 3.810 4.340 -0.464 0.000 0.208 156 L C 2.576 179.394 176.870 -0.087 0.000 1.077 156 L CA 1.274 56.102 54.840 -0.020 0.000 0.747 156 L CB -0.592 41.515 42.059 0.081 0.000 0.896 156 L HN 0.396 nan 8.230 nan 0.000 0.432 157 Q N -0.640 119.106 119.800 -0.090 0.000 2.119 157 Q HA -0.190 3.871 4.340 -0.464 0.000 0.201 157 Q C 2.250 178.147 176.000 -0.171 0.000 0.972 157 Q CA 1.389 57.123 55.803 -0.116 0.000 0.847 157 Q CB -0.196 28.468 28.738 -0.123 0.000 0.903 157 Q HN 0.524 nan 8.270 nan 0.000 0.433 158 M N 0.535 120.031 119.600 -0.173 0.000 2.117 158 M HA -0.218 3.983 4.480 -0.464 0.000 0.262 158 M C 2.394 178.515 176.300 -0.297 0.000 1.065 158 M CA 1.504 56.688 55.300 -0.194 0.000 1.114 158 M CB -0.245 32.335 32.600 -0.034 0.000 1.361 158 M HN 0.217 nan 8.290 nan 0.000 0.408 159 Q N 0.628 120.261 119.800 -0.277 0.000 2.096 159 Q HA -0.267 3.794 4.340 -0.464 0.000 0.204 159 Q C 1.595 177.465 176.000 -0.216 0.000 0.982 159 Q CA 2.176 57.815 55.803 -0.273 0.000 0.850 159 Q CB -0.100 28.451 28.738 -0.312 0.000 0.901 159 Q HN 0.427 nan 8.270 nan 0.000 0.422 160 D N 0.025 120.314 120.400 -0.186 0.000 2.104 160 D HA -0.173 4.188 4.640 -0.464 0.000 0.194 160 D C 1.826 178.006 176.300 -0.199 0.000 0.994 160 D CA 1.553 55.462 54.000 -0.151 0.000 0.830 160 D CB -0.222 40.508 40.800 -0.115 0.000 0.959 160 D HN 0.384 nan 8.370 nan 0.000 0.452 161 I N -0.303 120.091 120.570 -0.293 0.000 2.113 161 I HA -0.266 3.625 4.170 -0.464 0.000 0.238 161 I C 2.493 178.367 176.117 -0.406 0.000 1.070 161 I CA 0.742 61.811 61.300 -0.386 0.000 1.332 161 I CB -0.324 37.297 38.000 -0.632 0.000 1.044 161 I HN -0.005 nan 8.210 nan 0.000 0.402 162 V N 0.775 120.400 119.914 -0.481 0.000 2.287 162 V HA -0.298 3.543 4.120 -0.464 0.000 0.248 162 V C 2.412 178.382 176.094 -0.206 0.000 1.053 162 V CA 1.767 63.861 62.300 -0.344 0.000 1.027 162 V CB -0.608 31.057 31.823 -0.262 0.000 0.646 162 V HN 0.284 nan 8.190 nan 0.000 0.447 163 L N 0.280 121.404 121.223 -0.164 0.000 2.017 163 L HA -0.129 3.932 4.340 -0.464 0.000 0.208 163 L C 2.295 179.111 176.870 -0.091 0.000 1.073 163 L CA 1.821 56.600 54.840 -0.101 0.000 0.745 163 L CB -1.111 40.905 42.059 -0.072 0.000 0.894 163 L HN 0.338 nan 8.230 nan 0.000 0.432 164 N N -0.582 118.053 118.700 -0.108 0.000 2.166 164 N HA -0.163 4.298 4.740 -0.464 0.000 0.186 164 N C 1.705 177.163 175.510 -0.087 0.000 1.019 164 N CA 1.013 54.012 53.050 -0.085 0.000 0.856 164 N CB 0.020 38.454 38.487 -0.090 0.000 0.993 164 N HN 0.372 nan 8.380 nan 0.000 0.426 165 E N 0.825 120.949 120.200 -0.126 0.000 2.072 165 E HA -0.055 4.017 4.350 -0.464 0.000 0.191 165 E C 2.220 178.759 176.600 -0.102 0.000 0.985 165 E CA 0.361 56.691 56.400 -0.118 0.000 0.801 165 E CB -0.412 29.194 29.700 -0.157 0.000 0.750 165 E HN 0.097 nan 8.360 nan 0.000 0.452 166 V N 1.729 121.569 119.914 -0.124 0.000 2.343 166 V HA -0.247 3.595 4.120 -0.464 0.000 0.247 166 V C 2.552 178.645 176.094 -0.003 0.000 1.051 166 V CA 1.858 64.074 62.300 -0.140 0.000 1.036 166 V CB -0.391 31.329 31.823 -0.171 0.000 0.654 166 V HN 0.232 nan 8.190 nan 0.000 0.451 167 K N 0.023 120.426 120.400 0.005 0.000 2.097 167 K HA -0.234 3.808 4.320 -0.464 0.000 0.206 167 K C 2.190 178.817 176.600 0.046 0.000 1.049 167 K CA 1.598 57.910 56.287 0.042 0.000 0.933 167 K CB -0.092 32.413 32.500 0.008 0.000 0.717 167 K HN 0.410 nan 8.250 nan 0.000 0.442 168 K N 0.030 120.438 120.400 0.014 0.000 2.097 168 K HA -0.099 3.942 4.320 -0.464 0.000 0.206 168 K C 1.963 178.589 176.600 0.043 0.000 1.049 168 K CA 1.286 57.581 56.287 0.013 0.000 0.933 168 K CB 0.048 32.540 32.500 -0.015 0.000 0.717 168 K HN -0.020 nan 8.250 nan 0.000 0.442 169 V N 0.729 120.684 119.914 0.068 0.000 2.307 169 V HA -0.131 3.710 4.120 -0.464 0.000 0.245 169 V C 0.622 176.841 176.094 0.208 0.000 1.045 169 V CA 1.239 63.616 62.300 0.128 0.000 1.024 169 V CB -0.142 31.763 31.823 0.137 0.000 0.651 169 V HN 0.368 nan 8.190 nan 0.000 0.449 170 D N -1.712 118.866 120.400 0.296 0.000 2.688 170 D HA 0.110 4.472 4.640 -0.464 0.000 0.210 170 D C 0.875 177.270 176.300 0.158 0.000 1.333 170 D CA 0.577 54.701 54.000 0.206 0.000 0.920 170 D CB 1.900 42.784 40.800 0.140 0.000 1.554 170 D HN 0.141 nan 8.370 nan 0.000 0.579 171 S N 2.567 118.303 115.700 0.059 0.000 2.462 171 S HA -0.172 4.020 4.470 -0.464 0.000 0.243 171 S C 1.045 175.630 174.600 -0.025 0.000 1.003 171 S CA 1.040 59.254 58.200 0.022 0.000 0.970 171 S CB -0.078 63.121 63.200 -0.001 0.000 0.762 171 S HN 0.578 nan 8.310 nan 0.000 0.510 172 E N -0.529 119.603 120.200 -0.112 0.000 2.478 172 E HA 0.119 4.191 4.350 -0.464 0.000 0.194 172 E C -0.534 175.887 176.600 -0.297 0.000 1.045 172 E CA -0.190 56.051 56.400 -0.265 0.000 0.868 172 E CB 0.044 29.477 29.700 -0.445 0.000 0.885 172 E HN 0.604 nan 8.360 nan 0.000 0.505 173 Y N 0.671 120.886 120.300 -0.141 0.000 2.457 173 Y HA 0.126 4.397 4.550 -0.465 0.000 0.341 173 Y C 0.541 176.416 175.900 -0.042 0.000 1.240 173 Y CA 0.322 58.398 58.100 -0.039 0.000 1.437 173 Y CB 0.519 39.014 38.460 0.059 0.000 1.328 173 Y HN -0.125 nan 8.280 nan 0.000 0.588 174 I N 2.644 123.325 120.570 0.185 0.000 2.468 174 I HA 0.485 4.377 4.170 -0.464 0.000 0.285 174 I C -0.802 175.385 176.117 0.116 0.000 1.039 174 I CA -0.841 60.509 61.300 0.083 0.000 1.074 174 I CB 1.479 39.473 38.000 -0.009 0.000 1.228 174 I HN 0.604 nan 8.210 nan 0.000 0.436 175 A N 4.391 127.260 122.820 0.082 0.000 2.303 175 A HA 0.820 4.861 4.320 -0.464 0.000 0.320 175 A C -0.348 177.293 177.584 0.096 0.000 1.192 175 A CA -0.387 51.700 52.037 0.084 0.000 0.821 175 A CB 0.875 19.887 19.000 0.019 0.000 1.188 175 A HN 0.603 nan 8.150 nan 0.000 0.492 176 T N 2.148 116.795 114.554 0.155 0.000 2.812 176 T HA 0.443 4.515 4.350 -0.464 0.000 0.282 176 T C -0.308 174.486 174.700 0.157 0.000 0.990 176 T CA -0.355 61.852 62.100 0.179 0.000 0.960 176 T CB 1.291 70.331 68.868 0.286 0.000 0.948 176 T HN 0.404 nan 8.240 nan 0.000 0.438 177 V N 3.500 123.479 119.914 0.108 0.000 2.432 177 V HA 0.245 4.087 4.120 -0.464 0.000 0.271 177 V C 0.495 176.677 176.094 0.147 0.000 1.046 177 V CA -0.295 62.031 62.300 0.044 0.000 0.945 177 V CB 0.032 31.745 31.823 -0.184 0.000 0.992 177 V HN 1.095 nan 8.190 nan 0.000 0.471 178 C N 3.089 122.407 119.300 0.030 0.000 3.517 178 C HA 0.939 5.121 4.460 -0.464 0.000 0.182 178 C C 1.458 176.392 174.990 -0.095 0.000 2.949 178 C CA 0.302 59.318 59.018 -0.005 0.000 1.929 178 C CB 0.065 27.791 27.740 -0.024 0.000 3.369 178 C HN 1.229 nan 8.230 nan 0.000 0.431 179 G N 1.059 109.718 108.800 -0.235 0.000 2.598 179 G HA2 -0.289 3.392 3.960 -0.464 0.000 0.269 179 G HA3 -0.289 3.392 3.960 -0.464 0.000 0.269 179 G C 0.985 175.838 174.900 -0.079 0.000 1.289 179 G CA 1.195 46.169 45.100 -0.210 0.000 0.926 179 G HN 1.586 nan 8.290 nan 0.000 0.567 180 S N -0.948 114.719 115.700 -0.055 0.000 2.419 180 S HA -0.089 4.102 4.470 -0.464 0.000 0.235 180 S C 2.121 176.719 174.600 -0.003 0.000 1.019 180 S CA 2.141 60.321 58.200 -0.033 0.000 0.982 180 S CB -0.325 62.862 63.200 -0.023 0.000 0.789 180 S HN 1.314 nan 8.310 nan 0.000 0.490 181 F N 2.923 122.821 119.950 -0.088 0.000 2.095 181 F HA -0.042 4.208 4.527 -0.461 0.000 0.298 181 F C 2.669 178.435 175.800 -0.055 0.000 1.104 181 F CA 1.806 59.767 58.000 -0.066 0.000 1.232 181 F CB -0.386 38.575 39.000 -0.064 0.000 0.987 181 F HN 0.127 nan 8.300 nan 0.000 0.475 182 R N 0.347 120.870 120.500 0.038 0.000 2.148 182 R HA -0.056 4.005 4.340 -0.464 0.000 0.227 182 R C 1.901 178.122 176.300 -0.131 0.000 1.103 182 R CA 1.036 57.111 56.100 -0.041 0.000 0.983 182 R CB -0.162 30.174 30.300 0.061 0.000 0.874 182 R HN 0.256 nan 8.270 nan 0.000 0.451 183 R N -0.650 119.772 120.500 -0.130 0.000 2.319 183 R HA 0.094 4.155 4.340 -0.464 0.000 0.204 183 R C 0.697 176.895 176.300 -0.170 0.000 0.954 183 R CA 0.609 56.623 56.100 -0.145 0.000 1.066 183 R CB 0.470 30.692 30.300 -0.129 0.000 0.991 183 R HN 0.464 nan 8.270 nan 0.000 0.486 184 G N 0.874 109.530 108.800 -0.240 0.000 2.148 184 G HA2 -0.337 3.345 3.960 -0.464 0.000 0.254 184 G HA3 -0.337 3.345 3.960 -0.464 0.000 0.254 184 G C 0.300 175.087 174.900 -0.188 0.000 0.981 184 G CA 0.119 45.069 45.100 -0.250 0.000 0.670 184 G HN 0.531 nan 8.290 nan 0.000 0.528 185 A N -0.111 122.620 122.820 -0.149 0.000 2.498 185 A HA 0.533 4.575 4.320 -0.464 0.000 0.239 185 A C 1.326 178.873 177.584 -0.061 0.000 1.068 185 A CA 0.783 52.771 52.037 -0.082 0.000 0.766 185 A CB 0.327 19.302 19.000 -0.043 0.000 1.003 185 A HN 0.276 nan 8.150 nan 0.000 0.497 186 E N 0.340 120.518 120.200 -0.038 0.000 2.482 186 E HA 0.009 4.080 4.350 -0.464 0.000 0.196 186 E C 0.320 176.929 176.600 0.015 0.000 1.047 186 E CA 1.114 57.504 56.400 -0.016 0.000 0.869 186 E CB -0.070 29.620 29.700 -0.016 0.000 0.836 186 E HN 0.755 nan 8.360 nan 0.000 0.520 187 S N -1.276 114.435 115.700 0.018 0.000 2.537 187 S HA 0.607 4.799 4.470 -0.464 0.000 0.271 187 S C -0.546 174.072 174.600 0.030 0.000 1.148 187 S CA -0.841 57.378 58.200 0.032 0.000 0.868 187 S CB 2.206 65.420 63.200 0.023 0.000 1.115 187 S HN -0.134 nan 8.310 nan 0.000 0.461 188 S N 0.495 116.216 115.700 0.035 0.000 2.599 188 S HA 0.731 4.922 4.470 -0.464 0.000 0.287 188 S C 1.085 175.684 174.600 -0.002 0.000 1.105 188 S CA -0.454 57.757 58.200 0.019 0.000 0.899 188 S CB 1.596 64.819 63.200 0.038 0.000 1.100 188 S HN 1.124 nan 8.310 nan 0.000 0.482 189 G N 0.419 109.207 108.800 -0.019 0.000 2.494 189 G HA2 0.230 3.911 3.960 -0.464 0.000 0.216 189 G HA3 0.230 3.911 3.960 -0.464 0.000 0.216 189 G C 0.003 174.864 174.900 -0.065 0.000 1.140 189 G CA 0.764 45.846 45.100 -0.031 0.000 0.801 189 G HN 0.783 nan 8.290 nan 0.000 0.536 190 D N -2.250 118.103 120.400 -0.079 0.000 2.851 190 D HA 0.345 4.706 4.640 -0.464 0.000 0.339 190 D C -0.753 175.483 176.300 -0.106 0.000 1.347 190 D CA -0.854 53.077 54.000 -0.115 0.000 0.888 190 D CB 0.509 41.215 40.800 -0.157 0.000 1.431 190 D HN -0.016 nan 8.370 nan 0.000 0.509 191 M N 0.281 119.812 119.600 -0.114 0.000 2.311 191 M HA 0.442 4.643 4.480 -0.464 0.000 0.325 191 M C -1.859 174.367 176.300 -0.124 0.000 1.061 191 M CA -0.465 54.768 55.300 -0.112 0.000 0.957 191 M CB 1.527 34.086 32.600 -0.067 0.000 1.646 191 M HN 0.251 nan 8.290 nan 0.000 0.434 192 D N 4.775 125.052 120.400 -0.205 0.000 2.408 192 D HA 0.452 4.814 4.640 -0.464 0.000 0.243 192 D C -1.174 175.034 176.300 -0.153 0.000 1.075 192 D CA -0.161 53.628 54.000 -0.353 0.000 0.832 192 D CB 2.449 42.689 40.800 -0.934 0.000 1.162 192 D HN 0.365 nan 8.370 nan 0.000 0.515 193 V N 2.794 122.807 119.914 0.165 0.000 2.487 193 V HA 0.293 4.135 4.120 -0.464 0.000 0.298 193 V C -0.247 176.123 176.094 0.459 0.000 1.028 193 V CA -0.899 61.548 62.300 0.245 0.000 0.860 193 V CB 1.980 33.897 31.823 0.156 0.000 0.991 193 V HN 0.344 nan 8.190 nan 0.000 0.427 194 L N 5.818 127.285 121.223 0.406 0.000 2.289 194 L HA 0.713 4.775 4.340 -0.464 0.000 0.285 194 L C -0.799 176.230 176.870 0.265 0.000 1.049 194 L CA -0.065 54.995 54.840 0.366 0.000 0.804 194 L CB 1.304 43.593 42.059 0.382 0.000 1.195 194 L HN 0.638 nan 8.230 nan 0.000 0.428 195 L N 4.671 126.036 121.223 0.236 0.000 2.362 195 L HA 0.874 4.936 4.340 -0.464 0.000 0.271 195 L C -0.463 176.581 176.870 0.290 0.000 1.002 195 L CA 0.208 55.186 54.840 0.230 0.000 0.818 195 L CB 2.170 44.336 42.059 0.178 0.000 1.298 195 L HN 0.861 nan 8.230 nan 0.000 0.420 196 T N 0.193 114.930 114.554 0.306 0.000 2.900 196 T HA 0.548 4.619 4.350 -0.464 0.000 0.303 196 T C -1.280 173.611 174.700 0.318 0.000 1.142 196 T CA -0.657 61.623 62.100 0.301 0.000 1.007 196 T CB 1.429 70.408 68.868 0.185 0.000 1.156 196 T HN 0.748 nan 8.240 nan 0.000 0.490 197 H N 2.067 121.245 119.070 0.180 0.000 2.865 197 H HA 0.395 4.672 4.556 -0.464 0.000 0.362 197 H C -2.360 172.983 175.328 0.026 0.000 1.114 197 H CA -2.054 54.008 56.048 0.024 0.000 1.208 197 H CB 2.907 32.607 29.762 -0.104 0.000 1.727 197 H HN 0.436 nan 8.280 nan 0.000 0.534 198 P HA -0.141 nan 4.420 nan 0.000 0.223 198 P C 0.977 178.384 177.300 0.178 0.000 1.144 198 P CA 1.153 64.269 63.100 0.026 0.000 0.783 198 P CB 0.220 31.864 31.700 -0.093 0.000 0.771 199 S N -2.088 113.867 115.700 0.426 0.000 2.603 199 S HA 0.027 4.218 4.470 -0.464 0.000 0.220 199 S C 0.375 175.115 174.600 0.234 0.000 0.967 199 S CA -0.382 57.953 58.200 0.224 0.000 0.920 199 S CB -0.809 62.435 63.200 0.073 0.000 0.773 199 S HN 0.021 nan 8.310 nan 0.000 0.529 200 F N 3.368 123.368 119.950 0.083 0.000 2.434 200 F HA 0.612 4.861 4.527 -0.464 0.000 0.355 200 F C -0.134 175.700 175.800 0.056 0.000 1.115 200 F CA -0.817 57.214 58.000 0.052 0.000 1.010 200 F CB 1.264 40.302 39.000 0.064 0.000 1.234 200 F HN 0.205 nan 8.300 nan 0.000 0.439 201 T N 0.299 114.685 114.554 -0.280 0.000 2.831 201 T HA 0.347 4.418 4.350 -0.464 0.000 0.287 201 T C 0.871 175.337 174.700 -0.390 0.000 1.070 201 T CA -0.013 61.880 62.100 -0.345 0.000 1.010 201 T CB 1.155 69.948 68.868 -0.125 0.000 1.264 201 T HN 0.415 nan 8.240 nan 0.000 0.532 202 S N -0.632 114.906 115.700 -0.271 0.000 2.447 202 S HA -0.096 4.095 4.470 -0.464 0.000 0.233 202 S C 1.642 176.172 174.600 -0.118 0.000 1.006 202 S CA 1.258 59.333 58.200 -0.208 0.000 0.957 202 S CB -0.609 62.505 63.200 -0.143 0.000 0.773 202 S HN 0.806 nan 8.310 nan 0.000 0.507 203 E N 2.656 122.804 120.200 -0.086 0.000 2.122 203 E HA 0.073 4.145 4.350 -0.464 0.000 0.190 203 E C 0.599 177.191 176.600 -0.014 0.000 0.977 203 E CA 0.884 57.260 56.400 -0.040 0.000 0.820 203 E CB 0.183 29.867 29.700 -0.026 0.000 0.770 203 E HN 0.696 nan 8.360 nan 0.000 0.462 204 S N -2.568 113.134 115.700 0.002 0.000 2.611 204 S HA 0.409 4.601 4.470 -0.464 0.000 0.270 204 S C -0.953 173.730 174.600 0.140 0.000 1.131 204 S CA -0.780 57.453 58.200 0.055 0.000 0.826 204 S CB 1.224 64.447 63.200 0.037 0.000 1.095 204 S HN -0.106 nan 8.310 nan 0.000 0.461 205 T N 1.834 116.482 114.554 0.156 0.000 2.963 205 T HA 0.410 4.481 4.350 -0.464 0.000 0.343 205 T C 0.497 175.242 174.700 0.075 0.000 1.146 205 T CA -0.734 61.482 62.100 0.193 0.000 1.016 205 T CB 0.861 69.816 68.868 0.146 0.000 1.046 205 T HN 0.627 nan 8.240 nan 0.000 0.496 206 K N 1.620 122.059 120.400 0.065 0.000 2.459 206 K HA 0.111 4.152 4.320 -0.464 0.000 0.193 206 K C 0.547 177.138 176.600 -0.015 0.000 1.030 206 K CA 0.597 56.897 56.287 0.023 0.000 1.026 206 K CB 0.414 32.931 32.500 0.029 0.000 0.809 206 K HN 0.541 nan 8.250 nan 0.000 0.504 207 Q N 0.800 120.575 119.800 -0.042 0.000 2.271 207 Q HA 0.287 4.349 4.340 -0.464 0.000 0.268 207 Q C -2.680 173.257 176.000 -0.105 0.000 1.021 207 Q CA -1.935 53.813 55.803 -0.091 0.000 0.802 207 Q CB 2.618 31.252 28.738 -0.173 0.000 1.282 207 Q HN -0.043 nan 8.270 nan 0.000 0.431 208 P HA 0.200 nan 4.420 nan 0.000 0.281 208 P C -0.677 176.577 177.300 -0.077 0.000 1.281 208 P CA -0.273 62.773 63.100 -0.090 0.000 0.811 208 P CB 0.964 32.621 31.700 -0.072 0.000 1.154 209 K N -0.875 119.484 120.400 -0.070 0.000 3.193 209 K HA -0.180 3.861 4.320 -0.464 0.000 0.294 209 K C 1.400 178.028 176.600 0.048 0.000 1.185 209 K CA 0.228 56.512 56.287 -0.004 0.000 0.866 209 K CB -1.859 30.645 32.500 0.007 0.000 1.227 209 K HN 0.357 nan 8.250 nan 0.000 0.467 210 L N -0.100 121.115 121.223 -0.012 0.000 2.013 210 L HA -0.238 3.823 4.340 -0.464 0.000 0.212 210 L C 2.326 179.289 176.870 0.154 0.000 1.073 210 L CA 1.815 56.696 54.840 0.069 0.000 0.753 210 L CB -0.331 41.715 42.059 -0.022 0.000 0.890 210 L HN 0.336 nan 8.230 nan 0.000 0.432 211 L N -0.983 120.279 121.223 0.066 0.000 2.072 211 L HA -0.196 3.865 4.340 -0.464 0.000 0.205 211 L C 2.479 179.358 176.870 0.015 0.000 1.079 211 L CA 1.714 56.579 54.840 0.041 0.000 0.752 211 L CB -0.690 41.397 42.059 0.047 0.000 0.906 211 L HN 0.202 nan 8.230 nan 0.000 0.436 212 H N -0.366 118.679 119.070 -0.042 0.000 2.289 212 H HA -0.221 4.056 4.556 -0.464 0.000 0.296 212 H C 2.240 177.526 175.328 -0.070 0.000 1.091 212 H CA 2.537 58.552 56.048 -0.056 0.000 1.274 212 H CB -0.031 29.710 29.762 -0.035 0.000 1.364 212 H HN 0.485 nan 8.280 nan 0.000 0.490 213 Q N -0.597 119.222 119.800 0.031 0.000 2.062 213 Q HA -0.182 3.880 4.340 -0.464 0.000 0.209 213 Q C 2.555 178.477 176.000 -0.130 0.000 0.996 213 Q CA 2.072 57.863 55.803 -0.021 0.000 0.859 213 Q CB -0.259 28.541 28.738 0.102 0.000 0.920 213 Q HN 0.357 nan 8.270 nan 0.000 0.415 214 V N 0.166 119.973 119.914 -0.179 0.000 2.261 214 V HA -0.247 3.594 4.120 -0.464 0.000 0.246 214 V C 2.310 178.239 176.094 -0.275 0.000 1.047 214 V CA 1.539 63.672 62.300 -0.278 0.000 1.015 214 V CB -0.565 31.027 31.823 -0.386 0.000 0.642 214 V HN 0.200 nan 8.190 nan 0.000 0.446 215 V N -0.179 119.533 119.914 -0.337 0.000 2.252 215 V HA -0.373 3.468 4.120 -0.464 0.000 0.249 215 V C 2.463 178.332 176.094 -0.375 0.000 1.056 215 V CA 2.593 64.606 62.300 -0.478 0.000 1.022 215 V CB -0.614 30.849 31.823 -0.601 0.000 0.641 215 V HN 0.655 nan 8.190 nan 0.000 0.445 216 E N -0.509 119.461 120.200 -0.383 0.000 2.058 216 E HA -0.340 3.732 4.350 -0.464 0.000 0.194 216 E C 2.256 178.740 176.600 -0.194 0.000 0.997 216 E CA 1.813 58.029 56.400 -0.307 0.000 0.801 216 E CB -0.121 29.375 29.700 -0.339 0.000 0.746 216 E HN 0.594 nan 8.360 nan 0.000 0.450 217 Q N 0.539 120.236 119.800 -0.172 0.000 2.084 217 Q HA -0.127 3.934 4.340 -0.464 0.000 0.202 217 Q C 2.043 177.972 176.000 -0.117 0.000 0.978 217 Q CA 1.515 57.241 55.803 -0.127 0.000 0.844 217 Q CB -0.246 28.423 28.738 -0.115 0.000 0.898 217 Q HN 0.386 nan 8.270 nan 0.000 0.426 218 L N -0.139 121.012 121.223 -0.120 0.000 2.201 218 L HA -0.159 3.902 4.340 -0.464 0.000 0.212 218 L C 2.462 179.325 176.870 -0.011 0.000 1.105 218 L CA 1.162 55.982 54.840 -0.033 0.000 0.775 218 L CB -0.319 41.746 42.059 0.009 0.000 0.913 218 L HN 0.326 nan 8.230 nan 0.000 0.440 219 Q N -0.170 119.579 119.800 -0.086 0.000 2.137 219 Q HA -0.198 3.863 4.340 -0.464 0.000 0.198 219 Q C 2.168 178.094 176.000 -0.124 0.000 0.960 219 Q CA 1.013 56.778 55.803 -0.064 0.000 0.847 219 Q CB -0.014 28.677 28.738 -0.079 0.000 0.915 219 Q HN 0.344 nan 8.270 nan 0.000 0.448 220 K N 0.971 121.276 120.400 -0.157 0.000 2.044 220 K HA -0.153 3.889 4.320 -0.464 0.000 0.210 220 K C 1.749 178.120 176.600 -0.381 0.000 1.049 220 K CA 1.726 57.879 56.287 -0.224 0.000 0.927 220 K CB -0.033 32.380 32.500 -0.146 0.000 0.713 220 K HN 0.242 nan 8.250 nan 0.000 0.443 221 V N -2.066 117.710 119.914 -0.230 0.000 3.630 221 V HA 0.044 3.886 4.120 -0.464 0.000 0.273 221 V C -0.222 175.839 176.094 -0.055 0.000 1.248 221 V CA 0.364 62.566 62.300 -0.162 0.000 1.170 221 V CB -1.009 30.785 31.823 -0.049 0.000 0.899 221 V HN 0.435 nan 8.190 nan 0.000 0.457 222 H N -2.449 116.664 119.070 0.071 0.000 2.899 222 H HA -0.234 4.043 4.556 -0.464 0.000 0.282 222 H C 0.751 176.145 175.328 0.110 0.000 1.198 222 H CA 1.341 57.435 56.048 0.077 0.000 1.140 222 H CB -2.053 27.748 29.762 0.066 0.000 1.317 222 H HN 0.658 nan 8.280 nan 0.000 0.375 223 F N 0.689 120.662 119.950 0.038 0.000 2.188 223 F HA 0.244 4.491 4.527 -0.466 0.000 0.289 223 F C 1.368 177.181 175.800 0.021 0.000 1.082 223 F CA 0.412 58.414 58.000 0.004 0.000 1.282 223 F CB 0.346 39.319 39.000 -0.045 0.000 1.060 223 F HN 0.067 nan 8.300 nan 0.000 0.493 224 I N 1.692 122.246 120.570 -0.027 0.000 2.396 224 I HA 0.063 3.954 4.170 -0.464 0.000 0.289 224 I C 1.181 177.316 176.117 0.030 0.000 1.056 224 I CA 0.382 61.641 61.300 -0.067 0.000 1.365 224 I CB 1.248 39.236 38.000 -0.018 0.000 1.407 224 I HN 0.264 nan 8.210 nan 0.000 0.509 225 T N 0.395 114.980 114.554 0.052 0.000 3.023 225 T HA 0.241 4.313 4.350 -0.464 0.000 0.249 225 T C 0.157 174.965 174.700 0.179 0.000 1.050 225 T CA 0.039 62.223 62.100 0.140 0.000 1.088 225 T CB 0.157 69.148 68.868 0.205 0.000 0.946 225 T HN 0.521 nan 8.240 nan 0.000 0.480 226 D N -0.231 120.284 120.400 0.193 0.000 2.583 226 D HA 0.567 4.928 4.640 -0.464 0.000 0.248 226 D C -1.443 175.017 176.300 0.267 0.000 1.209 226 D CA -0.529 53.615 54.000 0.240 0.000 0.848 226 D CB 1.956 42.928 40.800 0.287 0.000 1.431 226 D HN -0.053 nan 8.370 nan 0.000 0.436 227 T N 0.923 115.645 114.554 0.279 0.000 2.840 227 T HA 0.316 4.388 4.350 -0.464 0.000 0.287 227 T C 0.814 175.601 174.700 0.145 0.000 0.991 227 T CA -0.486 61.735 62.100 0.200 0.000 0.964 227 T CB 1.019 70.070 68.868 0.305 0.000 0.954 227 T HN 0.244 nan 8.240 nan 0.000 0.438 228 L N 1.949 123.093 121.223 -0.132 0.000 2.102 228 L HA 0.220 4.281 4.340 -0.464 0.000 0.202 228 L C 1.149 177.953 176.870 -0.109 0.000 1.076 228 L CA 0.374 55.090 54.840 -0.205 0.000 0.761 228 L CB 0.051 41.759 42.059 -0.584 0.000 0.921 228 L HN 0.710 nan 8.230 nan 0.000 0.444 229 S N -1.031 114.548 115.700 -0.201 0.000 2.547 229 S HA 0.531 4.722 4.470 -0.464 0.000 0.270 229 S C -0.963 173.572 174.600 -0.108 0.000 1.150 229 S CA -0.912 57.235 58.200 -0.088 0.000 0.850 229 S CB 2.665 65.836 63.200 -0.048 0.000 1.118 229 S HN 0.121 nan 8.310 nan 0.000 0.461 230 K N 0.873 121.291 120.400 0.031 0.000 2.565 230 K HA 0.638 4.679 4.320 -0.464 0.000 0.251 230 K C -0.333 176.338 176.600 0.119 0.000 0.956 230 K CA -0.388 55.988 56.287 0.148 0.000 0.809 230 K CB 1.472 34.162 32.500 0.316 0.000 1.267 230 K HN 1.059 nan 8.250 nan 0.000 0.438 231 G N 1.333 110.205 108.800 0.119 0.000 3.176 231 G HA2 0.199 3.881 3.960 -0.464 0.000 0.272 231 G HA3 0.199 3.881 3.960 -0.464 0.000 0.272 231 G C -0.084 174.856 174.900 0.068 0.000 1.349 231 G CA -0.437 44.708 45.100 0.076 0.000 0.953 231 G HN 0.584 nan 8.290 nan 0.000 0.559 232 E N -0.533 119.681 120.200 0.023 0.000 2.153 232 E HA -0.112 3.959 4.350 -0.464 0.000 0.194 232 E C 2.156 178.734 176.600 -0.037 0.000 0.988 232 E CA 1.969 58.354 56.400 -0.026 0.000 0.811 232 E CB 0.043 29.704 29.700 -0.065 0.000 0.746 232 E HN 0.568 nan 8.360 nan 0.000 0.466 233 T N -2.877 111.688 114.554 0.019 0.000 3.058 233 T HA 0.234 4.305 4.350 -0.464 0.000 0.278 233 T C 0.434 175.193 174.700 0.098 0.000 0.974 233 T CA -0.431 61.702 62.100 0.054 0.000 0.893 233 T CB 0.550 69.482 68.868 0.107 0.000 1.138 233 T HN -0.136 nan 8.240 nan 0.000 0.529 234 K N 0.589 121.052 120.400 0.105 0.000 2.578 234 K HA 0.562 4.603 4.320 -0.464 0.000 0.250 234 K C -2.056 174.641 176.600 0.162 0.000 0.955 234 K CA -1.006 55.352 56.287 0.119 0.000 0.825 234 K CB 1.451 33.997 32.500 0.076 0.000 1.151 234 K HN 0.141 nan 8.250 nan 0.000 0.432 235 F N 5.170 125.155 119.950 0.058 0.000 2.436 235 F HA 0.513 4.761 4.527 -0.466 0.000 0.340 235 F C -0.989 174.842 175.800 0.052 0.000 1.113 235 F CA -0.760 57.270 58.000 0.049 0.000 1.022 235 F CB 1.425 40.451 39.000 0.042 0.000 1.128 235 F HN 0.523 nan 8.300 nan 0.000 0.466 236 M N 6.836 125.877 119.600 -0.932 0.000 2.067 236 M HA 0.628 4.829 4.480 -0.464 0.000 0.286 236 M C -0.940 174.768 176.300 -0.988 0.000 0.922 236 M CA -0.049 54.840 55.300 -0.685 0.000 0.937 236 M CB 0.971 33.370 32.600 -0.335 0.000 1.550 236 M HN 0.827 nan 8.290 nan 0.000 0.433 237 G N 2.601 110.942 108.800 -0.766 0.000 2.871 237 G HA2 0.693 4.374 3.960 -0.464 0.000 0.282 237 G HA3 0.693 4.374 3.960 -0.464 0.000 0.282 237 G C -1.905 172.929 174.900 -0.110 0.000 1.212 237 G CA -0.496 44.372 45.100 -0.388 0.000 0.812 237 G HN 0.498 nan 8.290 nan 0.000 0.547 238 V N -0.107 119.825 119.914 0.030 0.000 2.769 238 V HA 0.663 4.504 4.120 -0.464 0.000 0.312 238 V C 0.130 176.169 176.094 -0.091 0.000 1.061 238 V CA -0.565 61.718 62.300 -0.028 0.000 0.931 238 V CB 0.884 32.708 31.823 0.003 0.000 1.010 238 V HN 1.363 nan 8.190 nan 0.000 0.433 239 C N 2.654 121.808 119.300 -0.244 0.000 3.171 239 C HA 0.938 5.120 4.460 -0.464 0.000 0.308 239 C C -0.947 173.727 174.990 -0.527 0.000 1.334 239 C CA -0.635 58.039 59.018 -0.573 0.000 1.473 239 C CB 1.528 28.604 27.740 -1.107 0.000 1.866 239 C HN 1.043 nan 8.230 nan 0.000 0.465 240 Q N 1.311 120.732 119.800 -0.631 0.000 2.295 240 Q HA 0.559 4.621 4.340 -0.464 0.000 0.268 240 Q C -1.742 174.159 176.000 -0.165 0.000 1.010 240 Q CA -0.536 55.032 55.803 -0.392 0.000 0.856 240 Q CB 1.682 30.111 28.738 -0.515 0.000 1.349 240 Q HN 0.911 nan 8.270 nan 0.000 0.412 241 L N 4.866 126.030 121.223 -0.098 0.000 2.467 241 L HA 0.387 4.448 4.340 -0.464 0.000 0.270 241 L C -1.863 175.049 176.870 0.069 0.000 1.205 241 L CA -1.522 53.289 54.840 -0.048 0.000 0.828 241 L CB 0.423 42.169 42.059 -0.522 0.000 1.101 241 L HN 0.552 nan 8.230 nan 0.000 0.479 242 P HA 0.137 nan 4.420 nan 0.000 0.285 242 P C -1.119 176.324 177.300 0.238 0.000 1.259 242 P CA -0.483 62.707 63.100 0.150 0.000 0.794 242 P CB 1.441 33.209 31.700 0.114 0.000 0.940 243 S N 2.458 118.279 115.700 0.202 0.000 2.651 243 S HA 0.471 4.662 4.470 -0.464 0.000 0.291 243 S C 0.183 174.831 174.600 0.081 0.000 1.141 243 S CA -0.771 57.521 58.200 0.154 0.000 1.027 243 S CB 1.474 64.686 63.200 0.019 0.000 1.043 243 S HN 0.270 nan 8.310 nan 0.000 0.530 244 K N 0.693 121.125 120.400 0.054 0.000 2.318 244 K HA 0.284 4.325 4.320 -0.464 0.000 0.243 244 K C -0.144 176.464 176.600 0.014 0.000 1.047 244 K CA -0.837 55.471 56.287 0.035 0.000 0.937 244 K CB 0.116 32.634 32.500 0.031 0.000 1.225 244 K HN 0.507 nan 8.250 nan 0.000 0.506 245 N N 2.158 120.865 118.700 0.012 0.000 2.454 245 N HA -0.054 4.407 4.740 -0.464 0.000 0.260 245 N C -0.473 175.034 175.510 -0.004 0.000 1.218 245 N CA 0.824 53.876 53.050 0.005 0.000 0.904 245 N CB 0.314 38.805 38.487 0.006 0.000 1.065 245 N HN 0.524 nan 8.380 nan 0.000 0.462 246 D N -1.354 119.042 120.400 -0.007 0.000 2.880 246 D HA -0.212 4.150 4.640 -0.464 0.000 0.198 246 D C -0.149 176.136 176.300 -0.025 0.000 1.059 246 D CA 1.481 55.473 54.000 -0.013 0.000 1.019 246 D CB -1.032 39.762 40.800 -0.010 0.000 1.112 246 D HN 0.872 nan 8.370 nan 0.000 0.424 247 E N -0.202 119.977 120.200 -0.035 0.000 2.313 247 E HA 0.581 4.653 4.350 -0.464 0.000 0.272 247 E C 0.414 176.964 176.600 -0.083 0.000 1.038 247 E CA -0.534 55.828 56.400 -0.063 0.000 0.863 247 E CB 0.776 30.427 29.700 -0.082 0.000 1.060 247 E HN 0.217 nan 8.360 nan 0.000 0.402 248 K N 2.812 123.151 120.400 -0.102 0.000 2.485 248 K HA 0.035 4.076 4.320 -0.464 0.000 0.277 248 K C 0.222 176.724 176.600 -0.162 0.000 0.990 248 K CA 0.355 56.581 56.287 -0.102 0.000 0.994 248 K CB -0.356 32.087 32.500 -0.095 0.000 0.906 248 K HN 0.728 nan 8.250 nan 0.000 0.488 249 E N 0.613 120.753 120.200 -0.100 0.000 2.374 249 E HA 0.288 4.360 4.350 -0.464 0.000 0.260 249 E C -0.743 175.785 176.600 -0.121 0.000 1.101 249 E CA -0.719 55.623 56.400 -0.098 0.000 0.907 249 E CB 0.322 30.018 29.700 -0.008 0.000 1.014 249 E HN 0.530 nan 8.360 nan 0.000 0.427 250 Y N 0.808 121.080 120.300 -0.048 0.000 2.426 250 Y HA 0.120 4.392 4.550 -0.463 0.000 0.344 250 Y C -1.753 174.098 175.900 -0.082 0.000 1.256 250 Y CA -1.585 56.483 58.100 -0.054 0.000 1.451 250 Y CB -0.058 38.366 38.460 -0.060 0.000 1.342 250 Y HN 0.452 nan 8.280 nan 0.000 0.600 251 P HA 0.119 nan 4.420 nan 0.000 0.274 251 P C -1.240 176.074 177.300 0.024 0.000 1.237 251 P CA -0.234 62.929 63.100 0.106 0.000 0.793 251 P CB 0.493 32.264 31.700 0.119 0.000 0.977 252 H N 1.020 120.094 119.070 0.006 0.000 2.629 252 H HA 0.367 4.644 4.556 -0.465 0.000 0.357 252 H C 0.527 175.871 175.328 0.026 0.000 1.121 252 H CA 0.421 56.400 56.048 -0.115 0.000 1.406 252 H CB 0.509 29.962 29.762 -0.516 0.000 1.456 252 H HN 0.132 nan 8.280 nan 0.000 0.579 253 R N 2.059 122.573 120.500 0.023 0.000 2.803 253 R HA 0.425 4.487 4.340 -0.464 0.000 0.276 253 R C -0.208 175.951 176.300 -0.234 0.000 0.978 253 R CA -1.095 54.968 56.100 -0.061 0.000 0.939 253 R CB 1.608 31.844 30.300 -0.107 0.000 1.179 253 R HN 0.536 nan 8.270 nan 0.000 0.472 254 R N 1.497 121.720 120.500 -0.461 0.000 2.438 254 R HA 0.385 4.446 4.340 -0.464 0.000 0.287 254 R C -0.020 176.125 176.300 -0.258 0.000 1.077 254 R CA -0.276 55.505 56.100 -0.531 0.000 1.034 254 R CB 0.591 30.483 30.300 -0.679 0.000 0.993 254 R HN 0.628 nan 8.270 nan 0.000 0.459 255 I N 2.196 122.665 120.570 -0.169 0.000 2.533 255 I HA 0.271 4.163 4.170 -0.464 0.000 0.290 255 I C -1.302 174.828 176.117 0.022 0.000 1.056 255 I CA -0.619 60.659 61.300 -0.038 0.000 1.057 255 I CB 2.194 40.223 38.000 0.048 0.000 1.240 255 I HN 0.404 nan 8.210 nan 0.000 0.423 256 D N 8.355 128.804 120.400 0.082 0.000 2.362 256 D HA 0.570 4.932 4.640 -0.464 0.000 0.247 256 D C -0.746 175.750 176.300 0.328 0.000 1.050 256 D CA 0.030 54.139 54.000 0.182 0.000 0.839 256 D CB 2.774 43.714 40.800 0.233 0.000 1.283 256 D HN 0.370 nan 8.370 nan 0.000 0.477 257 I N 1.526 122.315 120.570 0.365 0.000 2.466 257 I HA 0.340 4.231 4.170 -0.464 0.000 0.289 257 I C -0.362 175.910 176.117 0.258 0.000 1.026 257 I CA -0.821 60.682 61.300 0.338 0.000 1.078 257 I CB 2.133 40.308 38.000 0.291 0.000 1.249 257 I HN -0.055 nan 8.210 nan 0.000 0.429 258 R N 5.444 126.055 120.500 0.185 0.000 2.439 258 R HA 0.546 4.608 4.340 -0.464 0.000 0.310 258 R C -1.709 174.658 176.300 0.112 0.000 0.955 258 R CA -0.623 55.500 56.100 0.038 0.000 0.853 258 R CB 1.348 31.455 30.300 -0.322 0.000 1.171 258 R HN 0.545 nan 8.270 nan 0.000 0.449 259 L N 6.231 127.548 121.223 0.157 0.000 2.260 259 L HA 0.548 4.609 4.340 -0.464 0.000 0.289 259 L C -1.073 176.021 176.870 0.375 0.000 1.057 259 L CA 0.088 55.077 54.840 0.248 0.000 0.811 259 L CB 0.449 42.615 42.059 0.178 0.000 1.184 259 L HN 0.686 nan 8.230 nan 0.000 0.429 260 I N 6.453 127.249 120.570 0.377 0.000 2.603 260 I HA 0.438 4.329 4.170 -0.464 0.000 0.300 260 I C -2.120 174.110 176.117 0.189 0.000 1.017 260 I CA -2.331 59.171 61.300 0.336 0.000 1.098 260 I CB 2.130 40.252 38.000 0.205 0.000 1.279 260 I HN 0.477 nan 8.210 nan 0.000 0.437 261 P HA -0.014 nan 4.420 nan 0.000 0.264 261 P C 0.207 177.422 177.300 -0.142 0.000 1.193 261 P CA 0.028 62.795 63.100 -0.554 0.000 0.763 261 P CB 0.639 31.993 31.700 -0.576 0.000 0.810 262 K N 4.753 125.094 120.400 -0.098 0.000 2.059 262 K HA -0.243 3.798 4.320 -0.464 0.000 0.212 262 K C 1.319 177.919 176.600 -0.001 0.000 1.050 262 K CA 2.329 58.614 56.287 -0.004 0.000 0.927 262 K CB -0.621 31.874 32.500 -0.008 0.000 0.714 262 K HN 0.507 nan 8.250 nan 0.000 0.447 263 D N -0.287 120.095 120.400 -0.029 0.000 2.350 263 D HA -0.176 4.185 4.640 -0.464 0.000 0.216 263 D C 0.536 176.870 176.300 0.057 0.000 0.968 263 D CA 0.940 54.947 54.000 0.012 0.000 0.894 263 D CB -0.120 40.676 40.800 -0.006 0.000 0.909 263 D HN 0.470 nan 8.370 nan 0.000 0.520 264 Q N -0.724 119.107 119.800 0.051 0.000 2.225 264 Q HA 0.077 4.139 4.340 -0.464 0.000 0.259 264 Q C 0.436 176.500 176.000 0.106 0.000 0.872 264 Q CA -0.539 55.325 55.803 0.101 0.000 1.042 264 Q CB 0.201 29.006 28.738 0.112 0.000 1.142 264 Q HN 0.266 nan 8.270 nan 0.000 0.463 265 Y N 0.027 120.286 120.300 -0.068 0.000 2.128 265 Y HA -0.342 3.934 4.550 -0.456 0.000 0.284 265 Y C 1.145 176.986 175.900 -0.098 0.000 1.154 265 Y CA 1.897 59.912 58.100 -0.141 0.000 1.149 265 Y CB -0.038 38.222 38.460 -0.332 0.000 0.976 265 Y HN 0.189 nan 8.280 nan 0.000 0.505 266 Y N -1.108 119.183 120.300 -0.015 0.000 2.165 266 Y HA -0.260 4.008 4.550 -0.470 0.000 0.286 266 Y C 2.930 178.810 175.900 -0.034 0.000 1.155 266 Y CA 1.492 59.547 58.100 -0.074 0.000 1.164 266 Y CB -1.337 37.191 38.460 0.113 0.000 0.978 266 Y HN 0.213 nan 8.280 nan 0.000 0.513 267 C N -0.398 119.001 119.300 0.164 0.000 2.435 267 C HA -0.064 4.117 4.460 -0.464 0.000 0.279 267 C C 2.976 178.011 174.990 0.076 0.000 1.321 267 C CA 1.126 60.217 59.018 0.122 0.000 1.752 267 C CB -1.529 26.273 27.740 0.104 0.000 1.959 267 C HN 0.761 nan 8.230 nan 0.000 0.500 268 G N -0.422 108.384 108.800 0.010 0.000 2.404 268 G HA2 -0.150 3.531 3.960 -0.464 0.000 0.214 268 G HA3 -0.150 3.531 3.960 -0.464 0.000 0.214 268 G C 1.787 176.721 174.900 0.058 0.000 1.189 268 G CA 0.980 46.097 45.100 0.028 0.000 0.789 268 G HN 0.369 nan 8.290 nan 0.000 0.533 269 V N 0.590 120.399 119.914 -0.175 0.000 2.490 269 V HA -0.088 3.753 4.120 -0.464 0.000 0.250 269 V C 2.683 178.824 176.094 0.079 0.000 1.061 269 V CA 1.970 64.203 62.300 -0.113 0.000 1.064 269 V CB -0.147 31.407 31.823 -0.449 0.000 0.670 269 V HN 0.334 nan 8.190 nan 0.000 0.461 270 L N 0.057 121.356 121.223 0.128 0.000 1.994 270 L HA -0.170 3.891 4.340 -0.464 0.000 0.208 270 L C 2.325 179.345 176.870 0.249 0.000 1.071 270 L CA 3.005 57.988 54.840 0.238 0.000 0.745 270 L CB -1.321 40.898 42.059 0.266 0.000 0.892 270 L HN 0.583 nan 8.230 nan 0.000 0.431 271 Y N -0.836 119.541 120.300 0.128 0.000 2.081 271 Y HA -0.310 3.961 4.550 -0.464 0.000 0.280 271 Y C 2.212 178.263 175.900 0.252 0.000 1.163 271 Y CA 2.032 60.211 58.100 0.131 0.000 1.135 271 Y CB -0.871 37.595 38.460 0.010 0.000 0.970 271 Y HN 0.228 nan 8.280 nan 0.000 0.498 272 F N 0.824 120.504 119.950 -0.449 0.000 2.502 272 F HA -0.052 4.192 4.527 -0.471 0.000 0.298 272 F C 2.239 177.906 175.800 -0.222 0.000 1.111 272 F CA 1.433 59.134 58.000 -0.498 0.000 1.445 272 F CB -0.871 38.026 39.000 -0.173 0.000 1.081 272 F HN 0.109 nan 8.300 nan 0.000 0.558 273 T N -0.560 114.012 114.554 0.031 0.000 2.942 273 T HA 0.217 4.288 4.350 -0.464 0.000 0.265 273 T C 1.394 176.075 174.700 -0.032 0.000 1.062 273 T CA 0.814 62.910 62.100 -0.007 0.000 1.139 273 T CB -0.762 68.132 68.868 0.043 0.000 0.883 273 T HN 0.472 nan 8.240 nan 0.000 0.468 274 G N 1.684 110.505 108.800 0.035 0.000 2.575 274 G HA2 -0.284 3.398 3.960 -0.464 0.000 0.267 274 G HA3 -0.284 3.398 3.960 -0.464 0.000 0.267 274 G C 0.416 175.370 174.900 0.089 0.000 1.264 274 G CA 0.023 45.188 45.100 0.108 0.000 0.935 274 G HN 0.976 nan 8.290 nan 0.000 0.568 275 S N 0.355 116.118 115.700 0.105 0.000 2.617 275 S HA 0.349 4.541 4.470 -0.464 0.000 0.255 275 S C 1.589 176.301 174.600 0.186 0.000 1.318 275 S CA 1.010 59.282 58.200 0.119 0.000 0.978 275 S CB 0.818 64.074 63.200 0.093 0.000 0.961 275 S HN 1.314 nan 8.310 nan 0.000 0.582 276 D N 0.641 121.115 120.400 0.123 0.000 2.117 276 D HA -0.149 4.212 4.640 -0.464 0.000 0.198 276 D C 1.852 178.234 176.300 0.136 0.000 0.982 276 D CA 1.247 55.325 54.000 0.129 0.000 0.828 276 D CB -0.657 40.210 40.800 0.112 0.000 0.967 276 D HN 0.584 nan 8.370 nan 0.000 0.464 277 I N -0.293 120.354 120.570 0.128 0.000 2.252 277 I HA -0.171 3.721 4.170 -0.464 0.000 0.245 277 I C 2.424 178.628 176.117 0.146 0.000 1.102 277 I CA 0.818 62.183 61.300 0.109 0.000 1.385 277 I CB -0.340 37.711 38.000 0.085 0.000 1.064 277 I HN -0.112 nan 8.210 nan 0.000 0.414 278 F N 2.376 122.370 119.950 0.073 0.000 2.126 278 F HA -0.269 4.047 4.527 -0.351 0.000 0.299 278 F C 2.271 178.152 175.800 0.135 0.000 1.096 278 F CA 1.780 59.846 58.000 0.110 0.000 1.255 278 F CB -0.313 38.743 39.000 0.093 0.000 0.997 278 F HN 0.071 nan 8.300 nan 0.000 0.479 279 N N 0.941 119.698 118.700 0.094 0.000 2.120 279 N HA -0.163 4.299 4.740 -0.464 0.000 0.188 279 N C 1.706 177.174 175.510 -0.071 0.000 1.024 279 N CA 1.565 54.609 53.050 -0.011 0.000 0.852 279 N CB -0.405 38.175 38.487 0.154 0.000 1.003 279 N HN 0.393 nan 8.380 nan 0.000 0.424 280 K N 0.545 120.944 120.400 -0.002 0.000 2.057 280 K HA -0.018 4.024 4.320 -0.464 0.000 0.207 280 K C 1.520 178.094 176.600 -0.043 0.000 1.049 280 K CA 0.956 57.242 56.287 -0.003 0.000 0.931 280 K CB -0.066 32.455 32.500 0.035 0.000 0.714 280 K HN 0.194 nan 8.250 nan 0.000 0.440 281 N N 1.051 119.724 118.700 -0.045 0.000 2.084 281 N HA -0.179 4.283 4.740 -0.464 0.000 0.190 281 N C 1.771 177.212 175.510 -0.115 0.000 1.030 281 N CA 1.270 54.315 53.050 -0.010 0.000 0.849 281 N CB -0.208 38.332 38.487 0.088 0.000 1.012 281 N HN 0.192 nan 8.380 nan 0.000 0.423 282 M N 0.965 120.380 119.600 -0.307 0.000 2.086 282 M HA -0.102 4.100 4.480 -0.464 0.000 0.261 282 M C 1.978 178.014 176.300 -0.439 0.000 1.067 282 M CA 1.466 56.388 55.300 -0.631 0.000 1.116 282 M CB 0.074 32.236 32.600 -0.731 0.000 1.348 282 M HN 0.018 nan 8.290 nan 0.000 0.407 283 R N -0.133 120.210 120.500 -0.261 0.000 2.096 283 R HA -0.081 3.980 4.340 -0.464 0.000 0.235 283 R C 2.248 178.465 176.300 -0.139 0.000 1.127 283 R CA 1.329 57.327 56.100 -0.170 0.000 0.968 283 R CB -0.522 29.723 30.300 -0.092 0.000 0.861 283 R HN 0.484 nan 8.270 nan 0.000 0.440 284 A N 0.479 123.232 122.820 -0.112 0.000 1.873 284 A HA -0.225 3.817 4.320 -0.464 0.000 0.215 284 A C 1.931 179.457 177.584 -0.097 0.000 1.186 284 A CA 1.722 53.716 52.037 -0.072 0.000 0.616 284 A CB -0.724 18.259 19.000 -0.028 0.000 0.823 284 A HN 0.399 nan 8.150 nan 0.000 0.442 285 H N 0.227 119.146 119.070 -0.251 0.000 2.352 285 H HA -0.029 4.253 4.556 -0.456 0.000 0.299 285 H C 2.129 177.281 175.328 -0.292 0.000 1.097 285 H CA 1.953 57.812 56.048 -0.315 0.000 1.311 285 H CB -0.311 29.063 29.762 -0.647 0.000 1.377 285 H HN 0.389 nan 8.280 nan 0.000 0.504 286 A N 0.773 123.383 122.820 -0.349 0.000 1.873 286 A HA -0.169 3.872 4.320 -0.464 0.000 0.218 286 A C 2.614 180.129 177.584 -0.116 0.000 1.193 286 A CA 1.796 53.683 52.037 -0.250 0.000 0.629 286 A CB -1.074 17.815 19.000 -0.184 0.000 0.826 286 A HN 0.490 nan 8.150 nan 0.000 0.447 287 L N -0.828 120.326 121.223 -0.115 0.000 1.989 287 L HA -0.259 3.803 4.340 -0.464 0.000 0.211 287 L C 2.627 179.433 176.870 -0.106 0.000 1.071 287 L CA 1.982 56.771 54.840 -0.084 0.000 0.749 287 L CB -0.741 41.274 42.059 -0.073 0.000 0.890 287 L HN 0.483 nan 8.230 nan 0.000 0.431 288 E N -0.196 119.916 120.200 -0.147 0.000 2.160 288 E HA -0.207 3.864 4.350 -0.464 0.000 0.195 288 E C 1.733 178.240 176.600 -0.156 0.000 0.991 288 E CA 0.855 57.169 56.400 -0.144 0.000 0.810 288 E CB 0.072 29.684 29.700 -0.148 0.000 0.742 288 E HN 0.260 nan 8.360 nan 0.000 0.466 289 K N -0.646 119.637 120.400 -0.194 0.000 2.404 289 K HA 0.079 4.120 4.320 -0.464 0.000 0.194 289 K C 0.793 177.420 176.600 0.045 0.000 1.023 289 K CA 0.665 56.915 56.287 -0.061 0.000 1.094 289 K CB 1.050 33.493 32.500 -0.096 0.000 0.841 289 K HN 0.247 nan 8.250 nan 0.000 0.523 290 G N 1.321 110.075 108.800 -0.077 0.000 2.207 290 G HA2 -0.222 3.460 3.960 -0.464 0.000 0.216 290 G HA3 -0.222 3.460 3.960 -0.464 0.000 0.216 290 G C -0.344 174.201 174.900 -0.592 0.000 1.053 290 G CA -0.365 44.550 45.100 -0.308 0.000 0.764 290 G HN 0.171 nan 8.290 nan 0.000 0.495 291 F N -1.255 118.612 119.950 -0.139 0.000 2.643 291 F HA 0.817 5.073 4.527 -0.451 0.000 0.314 291 F C 0.184 175.904 175.800 -0.134 0.000 1.096 291 F CA -0.509 57.407 58.000 -0.140 0.000 0.953 291 F CB 2.184 41.087 39.000 -0.160 0.000 1.345 291 F HN 0.109 nan 8.300 nan 0.000 0.468 292 T N 2.431 117.036 114.554 0.085 0.000 2.881 292 T HA 0.753 4.825 4.350 -0.464 0.000 0.290 292 T C -1.228 173.473 174.700 0.001 0.000 1.000 292 T CA -0.354 61.752 62.100 0.010 0.000 0.978 292 T CB 0.492 69.352 68.868 -0.012 0.000 0.997 292 T HN 0.464 nan 8.240 nan 0.000 0.443 293 I N 5.728 126.279 120.570 -0.031 0.000 2.406 293 I HA 0.472 4.363 4.170 -0.464 0.000 0.290 293 I C -0.209 175.882 176.117 -0.043 0.000 0.999 293 I CA -0.994 60.281 61.300 -0.041 0.000 1.124 293 I CB 1.753 39.707 38.000 -0.076 0.000 1.289 293 I HN 0.706 nan 8.210 nan 0.000 0.441 294 N N 4.679 123.351 118.700 -0.046 0.000 2.701 294 N HA 0.198 4.659 4.740 -0.464 0.000 0.290 294 N C 0.373 175.772 175.510 -0.186 0.000 1.338 294 N CA -0.895 52.085 53.050 -0.115 0.000 0.799 294 N CB 0.457 38.889 38.487 -0.092 0.000 1.491 294 N HN 0.525 nan 8.380 nan 0.000 0.540 295 E N -0.870 119.055 120.200 -0.458 0.000 2.515 295 E HA -0.154 3.917 4.350 -0.464 0.000 0.201 295 E C -0.058 176.292 176.600 -0.416 0.000 1.071 295 E CA 1.125 57.217 56.400 -0.514 0.000 0.880 295 E CB -0.435 28.654 29.700 -1.018 0.000 0.828 295 E HN 0.679 nan 8.360 nan 0.000 0.540 296 Y N 1.232 121.494 120.300 -0.063 0.000 2.539 296 Y HA 0.162 4.437 4.550 -0.460 0.000 0.284 296 Y C 1.457 177.352 175.900 -0.008 0.000 1.134 296 Y CA 0.705 58.783 58.100 -0.037 0.000 1.251 296 Y CB 0.405 38.835 38.460 -0.049 0.000 1.260 296 Y HN 0.139 nan 8.280 nan 0.000 0.528 297 T N -2.194 112.446 114.554 0.142 0.000 2.711 297 T HA 0.528 4.600 4.350 -0.464 0.000 0.302 297 T C -1.425 173.297 174.700 0.037 0.000 1.373 297 T CA -0.748 61.405 62.100 0.087 0.000 1.000 297 T CB 1.636 70.549 68.868 0.075 0.000 1.483 297 T HN 0.046 nan 8.240 nan 0.000 0.499 298 I N 0.601 121.173 120.570 0.003 0.000 2.439 298 I HA 0.666 4.557 4.170 -0.464 0.000 0.285 298 I C -1.000 175.091 176.117 -0.044 0.000 1.021 298 I CA -0.886 60.389 61.300 -0.042 0.000 1.091 298 I CB 1.182 39.109 38.000 -0.123 0.000 1.242 298 I HN 0.677 nan 8.210 nan 0.000 0.439 299 R N 7.790 128.297 120.500 0.012 0.000 2.803 299 R HA 0.628 4.689 4.340 -0.464 0.000 0.276 299 R C -2.695 173.623 176.300 0.031 0.000 0.978 299 R CA -1.742 54.361 56.100 0.006 0.000 0.939 299 R CB 1.716 32.008 30.300 -0.013 0.000 1.179 299 R HN 0.383 nan 8.270 nan 0.000 0.472 300 P HA 0.187 nan 4.420 nan 0.000 0.279 300 P C -0.851 176.301 177.300 -0.246 0.000 1.252 300 P CA -0.390 62.517 63.100 -0.320 0.000 0.811 300 P CB 1.014 32.519 31.700 -0.325 0.000 1.035 301 L N 1.669 122.702 121.223 -0.316 0.000 2.262 301 L HA 0.408 4.469 4.340 -0.464 0.000 0.288 301 L C 1.394 178.157 176.870 -0.178 0.000 1.035 301 L CA -0.558 54.164 54.840 -0.198 0.000 0.820 301 L CB 0.875 42.827 42.059 -0.178 0.000 1.204 301 L HN 0.480 nan 8.230 nan 0.000 0.424 302 G N 1.625 110.349 108.800 -0.126 0.000 2.664 302 G HA2 0.299 3.980 3.960 -0.464 0.000 0.242 302 G HA3 0.299 3.980 3.960 -0.464 0.000 0.242 302 G C 1.247 176.093 174.900 -0.091 0.000 1.225 302 G CA 0.060 45.099 45.100 -0.102 0.000 0.849 302 G HN 0.628 nan 8.290 nan 0.000 0.581 303 V N 0.078 119.946 119.914 -0.076 0.000 2.439 303 V HA -0.206 3.636 4.120 -0.464 0.000 0.253 303 V C 2.793 178.854 176.094 -0.055 0.000 1.074 303 V CA 3.558 65.820 62.300 -0.064 0.000 1.076 303 V CB -0.998 30.794 31.823 -0.051 0.000 0.664 303 V HN 0.842 nan 8.190 nan 0.000 0.461 304 T N -1.068 113.455 114.554 -0.051 0.000 2.867 304 T HA 0.235 4.307 4.350 -0.464 0.000 0.268 304 T C 1.514 176.187 174.700 -0.046 0.000 1.057 304 T CA 2.270 64.344 62.100 -0.043 0.000 1.136 304 T CB -0.309 68.536 68.868 -0.038 0.000 0.874 304 T HN 2.108 nan 8.240 nan 0.000 0.466 305 G N -0.167 108.599 108.800 -0.057 0.000 2.159 305 G HA2 -0.111 3.570 3.960 -0.464 0.000 0.170 305 G HA3 -0.111 3.570 3.960 -0.464 0.000 0.170 305 G C -0.060 174.808 174.900 -0.054 0.000 1.007 305 G CA -0.048 45.017 45.100 -0.058 0.000 0.672 305 G HN 0.647 nan 8.290 nan 0.000 0.507 306 V N 1.250 121.132 119.914 -0.054 0.000 2.472 306 V HA 0.798 4.639 4.120 -0.464 0.000 0.290 306 V C 1.075 177.135 176.094 -0.056 0.000 1.037 306 V CA -0.309 61.963 62.300 -0.047 0.000 0.908 306 V CB 1.541 33.341 31.823 -0.038 0.000 0.985 306 V HN 1.115 nan 8.190 nan 0.000 0.454 307 A N 3.531 126.322 122.820 -0.048 0.000 2.483 307 A HA 0.598 4.639 4.320 -0.464 0.000 0.238 307 A C 0.827 178.381 177.584 -0.049 0.000 1.070 307 A CA 0.683 52.690 52.037 -0.050 0.000 0.770 307 A CB 0.067 19.048 19.000 -0.032 0.000 1.008 307 A HN 1.120 nan 8.150 nan 0.000 0.497 308 G N 0.138 108.904 108.800 -0.057 0.000 2.736 308 G HA2 0.526 4.208 3.960 -0.464 0.000 0.229 308 G HA3 0.526 4.208 3.960 -0.464 0.000 0.229 308 G C -0.422 174.457 174.900 -0.034 0.000 1.380 308 G CA -0.526 44.545 45.100 -0.049 0.000 1.040 308 G HN 0.681 nan 8.290 nan 0.000 0.568 309 E N 0.700 120.883 120.200 -0.029 0.000 2.390 309 E HA 0.231 4.303 4.350 -0.464 0.000 0.261 309 E C -2.123 174.467 176.600 -0.017 0.000 1.076 309 E CA -1.431 54.958 56.400 -0.019 0.000 0.905 309 E CB 0.753 30.446 29.700 -0.012 0.000 0.984 309 E HN 0.038 nan 8.360 nan 0.000 0.427 310 P HA 0.021 nan 4.420 nan 0.000 0.266 310 P C -0.393 176.902 177.300 -0.009 0.000 1.195 310 P CA 0.340 63.437 63.100 -0.005 0.000 0.768 310 P CB 0.422 32.129 31.700 0.011 0.000 0.838 311 L N 5.222 126.417 121.223 -0.046 0.000 2.357 311 L HA 0.409 4.471 4.340 -0.464 0.000 0.273 311 L C -1.690 175.218 176.870 0.063 0.000 1.080 311 L CA -2.178 52.630 54.840 -0.053 0.000 0.803 311 L CB 0.468 42.310 42.059 -0.362 0.000 1.174 311 L HN 0.264 nan 8.230 nan 0.000 0.443 312 P HA 0.107 nan 4.420 nan 0.000 0.271 312 P C -0.982 176.465 177.300 0.246 0.000 1.226 312 P CA -0.026 63.177 63.100 0.172 0.000 0.765 312 P CB 1.181 32.969 31.700 0.147 0.000 0.835 313 V N 3.643 123.680 119.914 0.205 0.000 2.588 313 V HA 0.268 4.109 4.120 -0.464 0.000 0.304 313 V C 0.407 176.604 176.094 0.172 0.000 1.042 313 V CA -0.139 62.285 62.300 0.207 0.000 0.877 313 V CB 2.108 34.078 31.823 0.246 0.000 0.996 313 V HN 0.552 nan 8.190 nan 0.000 0.425 314 D N 2.184 122.577 120.400 -0.011 0.000 2.556 314 D HA 0.238 4.600 4.640 -0.464 0.000 0.237 314 D C 0.066 175.910 176.300 -0.760 0.000 1.296 314 D CA 0.485 54.420 54.000 -0.107 0.000 0.807 314 D CB 1.418 42.212 40.800 -0.010 0.000 1.084 314 D HN 0.720 nan 8.370 nan 0.000 0.510 315 S N -1.430 113.625 115.700 -1.075 0.000 2.633 315 S HA 0.176 4.367 4.470 -0.464 0.000 0.271 315 S C 0.521 174.805 174.600 -0.527 0.000 1.112 315 S CA -0.722 56.777 58.200 -1.169 0.000 0.828 315 S CB 1.652 64.535 63.200 -0.528 0.000 1.086 315 S HN -0.135 nan 8.310 nan 0.000 0.461 316 E N 0.813 120.900 120.200 -0.188 0.000 2.110 316 E HA -0.140 3.931 4.350 -0.464 0.000 0.193 316 E C 1.673 178.448 176.600 0.291 0.000 0.988 316 E CA 1.115 57.641 56.400 0.210 0.000 0.804 316 E CB -0.137 29.797 29.700 0.390 0.000 0.745 316 E HN 0.641 nan 8.360 nan 0.000 0.458 317 K N 0.952 121.311 120.400 -0.069 0.000 2.147 317 K HA -0.191 3.850 4.320 -0.464 0.000 0.205 317 K C 1.426 178.073 176.600 0.077 0.000 1.049 317 K CA 1.460 57.712 56.287 -0.058 0.000 0.936 317 K CB 0.129 32.382 32.500 -0.413 0.000 0.722 317 K HN -0.006 nan 8.250 nan 0.000 0.446 318 D N 0.854 121.232 120.400 -0.037 0.000 2.149 318 D HA -0.169 4.192 4.640 -0.464 0.000 0.198 318 D C 1.845 178.148 176.300 0.005 0.000 0.990 318 D CA 1.179 55.112 54.000 -0.111 0.000 0.839 318 D CB -0.091 40.643 40.800 -0.110 0.000 0.948 318 D HN 0.340 nan 8.370 nan 0.000 0.460 319 I N -0.141 120.553 120.570 0.207 0.000 2.202 319 I HA -0.244 3.647 4.170 -0.464 0.000 0.242 319 I C 2.124 178.341 176.117 0.167 0.000 1.091 319 I CA 0.756 62.199 61.300 0.239 0.000 1.368 319 I CB -0.329 37.774 38.000 0.172 0.000 1.058 319 I HN -0.123 nan 8.210 nan 0.000 0.410 320 F N 1.317 121.370 119.950 0.171 0.000 2.171 320 F HA -0.228 3.993 4.527 -0.510 0.000 0.300 320 F C 2.329 178.218 175.800 0.148 0.000 1.090 320 F CA 1.499 59.646 58.000 0.245 0.000 1.293 320 F CB -0.536 38.684 39.000 0.368 0.000 1.013 320 F HN 0.117 nan 8.300 nan 0.000 0.486 321 D N -0.995 119.533 120.400 0.213 0.000 2.117 321 D HA -0.206 4.155 4.640 -0.464 0.000 0.198 321 D C 2.233 178.508 176.300 -0.042 0.000 0.982 321 D CA 1.369 55.394 54.000 0.042 0.000 0.828 321 D CB -0.677 40.058 40.800 -0.108 0.000 0.967 321 D HN 0.324 nan 8.370 nan 0.000 0.464 322 Y N 1.233 121.462 120.300 -0.118 0.000 2.151 322 Y HA -0.169 4.099 4.550 -0.470 0.000 0.284 322 Y C 2.313 177.907 175.900 -0.510 0.000 1.166 322 Y CA 0.753 58.628 58.100 -0.374 0.000 1.163 322 Y CB -0.192 37.906 38.460 -0.603 0.000 0.974 322 Y HN 0.053 nan 8.280 nan 0.000 0.511 323 I N -1.661 118.787 120.570 -0.204 0.000 3.861 323 I HA 0.154 4.046 4.170 -0.464 0.000 0.329 323 I C -0.078 176.095 176.117 0.093 0.000 1.321 323 I CA 0.030 61.222 61.300 -0.181 0.000 1.126 323 I CB -0.381 37.447 38.000 -0.288 0.000 1.018 323 I HN 0.143 nan 8.210 nan 0.000 0.407 324 Q N 0.406 120.297 119.800 0.152 0.000 2.463 324 Q HA -0.187 3.874 4.340 -0.464 0.000 0.299 324 Q C -1.209 175.047 176.000 0.426 0.000 1.353 324 Q CA 0.694 56.645 55.803 0.247 0.000 0.828 324 Q CB -1.272 27.596 28.738 0.215 0.000 1.157 324 Q HN 0.719 nan 8.270 nan 0.000 0.436 325 W N 1.196 122.610 121.300 0.190 0.000 2.587 325 W HA 0.415 4.790 4.660 -0.475 0.000 0.324 325 W C 0.162 176.832 176.519 0.252 0.000 1.040 325 W CA -1.243 56.215 57.345 0.188 0.000 1.222 325 W CB 1.038 30.618 29.460 0.200 0.000 1.381 325 W HN -0.076 nan 8.180 nan 0.000 0.483 326 K N 2.969 123.524 120.400 0.258 0.000 2.436 326 K HA -0.055 3.987 4.320 -0.464 0.000 0.275 326 K C -0.249 176.421 176.600 0.117 0.000 0.999 326 K CA -0.325 56.048 56.287 0.143 0.000 0.980 326 K CB 0.539 33.050 32.500 0.018 0.000 0.919 326 K HN 0.365 nan 8.250 nan 0.000 0.484 327 Y N 2.688 122.905 120.300 -0.139 0.000 2.712 327 Y HA -0.077 4.429 4.550 -0.072 0.000 0.333 327 Y C -0.251 175.343 175.900 -0.510 0.000 1.225 327 Y CA 0.477 58.236 58.100 -0.569 0.000 1.499 327 Y CB 0.498 38.692 38.460 -0.443 0.000 1.288 327 Y HN 0.410 nan 8.280 nan 0.000 0.575 328 R N 4.984 124.564 120.500 -1.533 0.000 2.409 328 R HA 0.223 4.284 4.340 -0.464 0.000 0.313 328 R C -0.504 175.051 176.300 -1.241 0.000 0.953 328 R CA -0.996 54.521 56.100 -0.971 0.000 0.849 328 R CB 1.329 31.392 30.300 -0.395 0.000 1.171 328 R HN 0.640 nan 8.270 nan 0.000 0.458 329 E N 2.925 122.601 120.200 -0.872 0.000 2.438 329 E HA -0.031 4.040 4.350 -0.464 0.000 0.261 329 E C -1.593 174.776 176.600 -0.384 0.000 1.103 329 E CA -1.562 54.519 56.400 -0.533 0.000 0.959 329 E CB 0.430 29.978 29.700 -0.254 0.000 0.958 329 E HN 0.303 nan 8.360 nan 0.000 0.447 330 P HA -0.223 nan 4.420 nan 0.000 0.216 330 P C 1.141 178.305 177.300 -0.227 0.000 1.153 330 P CA 2.178 65.156 63.100 -0.202 0.000 0.858 330 P CB 0.077 31.715 31.700 -0.102 0.000 0.789 331 K N -0.958 119.327 120.400 -0.191 0.000 2.442 331 K HA -0.122 3.919 4.320 -0.464 0.000 0.199 331 K C 0.569 177.058 176.600 -0.186 0.000 1.044 331 K CA 1.522 57.706 56.287 -0.172 0.000 0.941 331 K CB -0.532 31.881 32.500 -0.144 0.000 0.759 331 K HN 0.130 nan 8.250 nan 0.000 0.472 332 D N 0.924 121.181 120.400 -0.238 0.000 2.402 332 D HA 0.077 4.439 4.640 -0.464 0.000 0.216 332 D C 0.467 176.598 176.300 -0.282 0.000 1.128 332 D CA 0.050 53.912 54.000 -0.230 0.000 0.833 332 D CB 0.530 41.190 40.800 -0.233 0.000 0.971 332 D HN 0.284 nan 8.370 nan 0.000 0.503 333 R N 0.005 120.272 120.500 -0.389 0.000 2.507 333 R HA 0.196 4.258 4.340 -0.464 0.000 0.298 333 R C 0.348 176.475 176.300 -0.289 0.000 0.999 333 R CA -0.078 55.643 56.100 -0.631 0.000 1.082 333 R CB 0.554 30.116 30.300 -1.230 0.000 1.246 333 R HN -0.185 nan 8.270 nan 0.000 0.553 334 S N 2.096 117.702 115.700 -0.157 0.000 4.087 334 S HA 0.098 4.290 4.470 -0.464 0.000 0.213 334 S C -0.093 174.504 174.600 -0.006 0.000 1.415 334 S CA -0.028 58.132 58.200 -0.067 0.000 0.893 334 S CB -0.086 63.070 63.200 -0.073 0.000 1.529 334 S HN 0.235 nan 8.310 nan 0.000 0.457 335 E N 0.000 120.235 120.200 0.059 0.000 2.725 335 E HA 0.000 4.072 4.350 -0.464 0.000 0.291 335 E CA 0.000 56.449 56.400 0.081 0.000 0.976 335 E CB 0.000 29.787 29.700 0.146 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440