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 4kbp_1_C DATA FIRST_RESID 9 DATA SEQUENCE RDMPLDSDVF RVPPGYNAPQ QVHITQGDLV GRAMIISWVT MDEPGSSAVR DATA SEQUENCE YWSEKNGRKR IAKGKMSTYR FFNYSSGFIH HTTIRKLKYN TKYYYEVGLR DATA SEQUENCE NTTRRFSFIT PPQTGLDVPY TFGLIGDLGQ SFDSNTTLSH YELSPKKGQT DATA SEQUENCE VLFVGDLSYA DRYPNHDNVR WDTWGRFTER SVAYQPWIWT AGNHEIEFAP DATA SEQUENCE EINETEPFKP FSYRYHVPYE ASQSTSPFWY SIKRASAHII VLSSYSAYGR DATA SEQUENCE GTPQYTWLKK ELRKVKRSET PWLIVLMHSP LYNSYNHHFM EGEAMRTKFE DATA SEQUENCE AWFVKYKVDV VFAGHVHAYE RSERVSNIAY KITDGLCTPV KDQSAPVYIT DATA SEQUENCE IGDAGNYGVI DSNMIQPQPE YSAFREASFG HGMFDIKNRT HAHFSWNRNQ DATA SEQUENCE DGVAVEADSV WFFNRHWYPV DDST 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.383 176.300 0.138 0.000 0.893 9 R CA 0.000 56.233 56.100 0.221 0.000 0.921 9 R CB 0.000 30.419 30.300 0.199 0.000 0.687 10 D N 1.898 122.332 120.400 0.057 0.000 2.389 10 D HA 0.142 4.782 4.640 0.000 0.000 0.247 10 D C 0.622 176.786 176.300 -0.226 0.000 1.128 10 D CA 0.462 54.434 54.000 -0.047 0.000 0.884 10 D CB 0.775 41.638 40.800 0.106 0.000 1.194 10 D HN 0.029 nan 8.370 nan 0.000 0.441 11 M N 4.173 123.468 119.600 -0.508 0.000 2.238 11 M HA 0.134 4.614 4.480 0.000 0.000 0.350 11 M C -1.870 174.400 176.300 -0.049 0.000 1.321 11 M CA -1.173 53.713 55.300 -0.690 0.000 1.097 11 M CB 0.339 32.424 32.600 -0.859 0.000 1.713 11 M HN 0.081 nan 8.290 nan 0.000 0.455 12 P HA 0.027 nan 4.420 nan 0.000 0.270 12 P C 0.480 177.946 177.300 0.277 0.000 1.223 12 P CA -0.111 63.077 63.100 0.146 0.000 0.785 12 P CB 0.804 32.582 31.700 0.129 0.000 0.923 13 L N 0.995 122.340 121.223 0.202 0.000 2.129 13 L HA -0.200 4.140 4.340 0.000 0.000 0.212 13 L C 2.046 179.084 176.870 0.281 0.000 1.087 13 L CA 1.911 56.868 54.840 0.194 0.000 0.757 13 L CB -0.849 41.238 42.059 0.047 0.000 0.896 13 L HN 0.512 nan 8.230 nan 0.000 0.434 14 D N -1.349 119.164 120.400 0.187 0.000 2.347 14 D HA -0.066 4.574 4.640 0.000 0.000 0.215 14 D C 0.714 177.080 176.300 0.111 0.000 0.976 14 D CA 0.104 54.188 54.000 0.141 0.000 0.884 14 D CB -0.164 40.692 40.800 0.092 0.000 0.915 14 D HN 0.150 nan 8.370 nan 0.000 0.526 15 S N 2.837 118.577 115.700 0.067 0.000 2.642 15 S HA -0.098 4.372 4.470 0.000 0.000 0.308 15 S C 1.373 175.892 174.600 -0.135 0.000 1.255 15 S CA 0.274 58.393 58.200 -0.136 0.000 1.057 15 S CB 0.712 63.620 63.200 -0.487 0.000 0.785 15 S HN 0.375 nan 8.310 nan 0.000 0.500 16 D N 2.743 123.093 120.400 -0.084 0.000 2.254 16 D HA -0.163 4.477 4.640 0.000 0.000 0.201 16 D C 1.617 177.887 176.300 -0.051 0.000 0.998 16 D CA 0.872 54.851 54.000 -0.034 0.000 0.885 16 D CB -0.270 40.519 40.800 -0.019 0.000 0.915 16 D HN 0.407 nan 8.370 nan 0.000 0.460 17 V N -0.173 119.618 119.914 -0.205 0.000 2.626 17 V HA -0.184 3.936 4.120 0.000 0.000 0.252 17 V C 1.425 177.502 176.094 -0.029 0.000 1.067 17 V CA 1.116 63.301 62.300 -0.192 0.000 1.081 17 V CB -0.569 30.998 31.823 -0.428 0.000 0.686 17 V HN 0.027 nan 8.190 nan 0.000 0.468 18 F N 0.301 120.273 119.950 0.036 0.000 2.765 18 F HA 0.369 4.896 4.527 0.000 0.000 0.302 18 F C 1.309 177.146 175.800 0.062 0.000 1.111 18 F CA -0.830 57.203 58.000 0.054 0.000 1.359 18 F CB -0.743 38.269 39.000 0.019 0.000 1.097 18 F HN -0.002 nan 8.300 nan 0.000 0.577 19 R N 0.674 121.303 120.500 0.214 0.000 2.585 19 R HA 0.164 4.504 4.340 0.000 0.000 0.275 19 R C -0.042 176.346 176.300 0.146 0.000 1.018 19 R CA -0.123 56.069 56.100 0.152 0.000 1.072 19 R CB 0.747 31.111 30.300 0.107 0.000 0.953 19 R HN 0.035 nan 8.270 nan 0.000 0.419 20 V N 5.439 125.425 119.914 0.120 0.000 2.465 20 V HA 0.320 4.440 4.120 0.000 0.000 0.279 20 V C -1.873 174.279 176.094 0.097 0.000 1.045 20 V CA -2.112 60.254 62.300 0.110 0.000 0.938 20 V CB 1.163 33.042 31.823 0.092 0.000 0.986 20 V HN 0.701 nan 8.190 nan 0.000 0.467 21 P HA 0.197 nan 4.420 nan 0.000 0.262 21 P C -2.635 174.708 177.300 0.072 0.000 1.182 21 P CA -0.624 62.529 63.100 0.089 0.000 0.761 21 P CB -0.041 31.722 31.700 0.105 0.000 0.795 22 P HA 0.337 nan 4.420 nan 0.000 0.275 22 P C 0.083 177.416 177.300 0.054 0.000 1.228 22 P CA 0.419 63.552 63.100 0.056 0.000 0.786 22 P CB 0.873 32.602 31.700 0.049 0.000 0.927 23 G N 0.920 109.760 108.800 0.067 0.000 2.465 23 G HA2 -0.025 3.935 3.960 0.000 0.000 0.681 23 G HA3 -0.025 3.935 3.960 0.000 0.000 0.681 23 G C -1.873 173.091 174.900 0.107 0.000 1.340 23 G CA -0.997 44.153 45.100 0.084 0.000 0.884 23 G HN 0.552 nan 8.290 nan 0.000 0.650 24 Y N 2.522 122.844 120.300 0.036 0.000 2.465 24 Y HA 0.446 4.996 4.550 -0.000 0.000 0.331 24 Y C 1.376 177.309 175.900 0.054 0.000 1.102 24 Y CA 0.838 58.964 58.100 0.042 0.000 1.358 24 Y CB 0.389 38.867 38.460 0.031 0.000 1.213 24 Y HN 0.985 nan 8.280 nan 0.000 0.525 25 N N 3.556 121.870 118.700 -0.644 0.000 2.696 25 N HA -0.234 4.506 4.740 0.000 0.000 0.256 25 N C -1.272 174.171 175.510 -0.112 0.000 1.031 25 N CA 0.241 53.020 53.050 -0.452 0.000 0.730 25 N CB -0.672 37.451 38.487 -0.607 0.000 0.894 25 N HN 0.768 nan 8.380 nan 0.000 0.544 26 A N 1.536 124.333 122.820 -0.037 0.000 2.328 26 A HA 0.508 4.828 4.320 0.000 0.000 0.284 26 A C -2.145 175.492 177.584 0.087 0.000 1.160 26 A CA -1.099 50.956 52.037 0.031 0.000 0.818 26 A CB 0.615 19.640 19.000 0.042 0.000 1.087 26 A HN 0.181 nan 8.150 nan 0.000 0.504 27 P HA 0.090 nan 4.420 nan 0.000 0.261 27 P C -0.461 176.965 177.300 0.210 0.000 1.183 27 P CA 0.524 63.739 63.100 0.193 0.000 0.761 27 P CB 0.359 32.046 31.700 -0.022 0.000 0.785 28 Q N 1.822 121.774 119.800 0.253 0.000 2.528 28 Q HA 0.441 4.781 4.340 0.000 0.000 0.289 28 Q C -0.761 175.373 176.000 0.224 0.000 1.091 28 Q CA -0.999 54.928 55.803 0.206 0.000 0.797 28 Q CB 1.339 30.173 28.738 0.160 0.000 1.466 28 Q HN 0.244 nan 8.270 nan 0.000 0.436 29 Q N -0.803 119.108 119.800 0.186 0.000 2.478 29 Q HA -0.111 4.229 4.340 0.000 0.000 0.286 29 Q C -0.879 175.278 176.000 0.262 0.000 1.299 29 Q CA 0.483 56.400 55.803 0.190 0.000 0.826 29 Q CB -1.820 27.026 28.738 0.179 0.000 1.199 29 Q HN 0.494 nan 8.270 nan 0.000 0.451 30 V N 1.414 121.412 119.914 0.139 0.000 2.637 30 V HA 0.269 4.389 4.120 0.000 0.000 0.296 30 V C 0.288 176.413 176.094 0.052 0.000 1.046 30 V CA 0.783 63.096 62.300 0.022 0.000 1.066 30 V CB 0.443 32.042 31.823 -0.373 0.000 0.968 30 V HN 0.479 nan 8.190 nan 0.000 0.483 31 H N 2.765 121.796 119.070 -0.065 0.000 3.085 31 H HA 0.761 5.317 4.556 -0.000 0.000 0.356 31 H C -0.884 174.455 175.328 0.018 0.000 1.178 31 H CA -1.094 54.940 56.048 -0.025 0.000 1.214 31 H CB 1.228 31.053 29.762 0.106 0.000 1.881 31 H HN 0.640 nan 8.280 nan 0.000 0.538 32 I N -0.036 120.579 120.570 0.075 0.000 3.067 32 I HA 0.955 5.125 4.170 0.000 0.000 0.312 32 I C -1.186 174.997 176.117 0.110 0.000 1.073 32 I CA -0.828 60.453 61.300 -0.031 0.000 1.016 32 I CB 2.710 40.582 38.000 -0.214 0.000 1.227 32 I HN 0.805 nan 8.210 nan 0.000 0.456 33 T N 0.531 115.095 114.554 0.018 0.000 2.749 33 T HA 0.204 4.554 4.350 0.000 0.000 0.310 33 T C -1.118 173.555 174.700 -0.045 0.000 1.496 33 T CA -0.689 61.452 62.100 0.068 0.000 1.006 33 T CB 1.340 70.316 68.868 0.179 0.000 1.457 33 T HN 0.809 nan 8.240 nan 0.000 0.497 34 Q N 0.002 119.799 119.800 -0.005 0.000 2.332 34 Q HA 0.471 4.811 4.340 0.000 0.000 0.263 34 Q C 0.986 176.942 176.000 -0.073 0.000 0.979 34 Q CA 0.242 56.016 55.803 -0.048 0.000 0.885 34 Q CB 0.383 29.131 28.738 0.017 0.000 1.218 34 Q HN 0.958 nan 8.270 nan 0.000 0.405 35 G N 3.153 111.879 108.800 -0.125 0.000 3.126 35 G HA2 0.042 4.002 3.960 0.000 0.000 0.224 35 G HA3 0.042 4.002 3.960 0.000 0.000 0.224 35 G C -0.455 174.373 174.900 -0.120 0.000 1.142 35 G CA 0.328 45.346 45.100 -0.136 0.000 0.759 35 G HN 0.797 nan 8.290 nan 0.000 0.550 36 D N -1.301 119.047 120.400 -0.088 0.000 2.732 36 D HA 0.217 4.857 4.640 0.000 0.000 0.292 36 D C 0.908 177.196 176.300 -0.021 0.000 1.135 36 D CA -0.963 52.999 54.000 -0.064 0.000 1.071 36 D CB 0.587 41.347 40.800 -0.066 0.000 1.457 36 D HN -0.188 nan 8.370 nan 0.000 0.547 37 L N 0.120 121.341 121.223 -0.002 0.000 2.217 37 L HA 0.067 4.407 4.340 0.000 0.000 0.211 37 L C 1.572 178.455 176.870 0.022 0.000 1.107 37 L CA 1.826 56.678 54.840 0.020 0.000 0.783 37 L CB -0.119 41.958 42.059 0.029 0.000 0.919 37 L HN 0.547 nan 8.230 nan 0.000 0.442 38 V N -4.315 115.624 119.914 0.042 0.000 3.477 38 V HA 0.640 4.760 4.120 0.000 0.000 0.297 38 V C 1.108 177.298 176.094 0.161 0.000 1.433 38 V CA 0.445 62.802 62.300 0.095 0.000 1.052 38 V CB 0.147 32.055 31.823 0.142 0.000 0.895 38 V HN 0.417 nan 8.190 nan 0.000 0.438 39 G N 2.312 111.157 108.800 0.075 0.000 2.229 39 G HA2 -0.199 3.761 3.960 0.000 0.000 0.189 39 G HA3 -0.199 3.761 3.960 0.000 0.000 0.189 39 G C 0.726 175.586 174.900 -0.067 0.000 1.000 39 G CA 0.001 45.146 45.100 0.075 0.000 0.663 39 G HN 0.821 nan 8.290 nan 0.000 0.493 40 R N -0.014 120.379 120.500 -0.178 0.000 3.179 40 R HA 0.753 5.093 4.340 0.000 0.000 0.317 40 R C 0.129 176.303 176.300 -0.210 0.000 1.331 40 R CA 0.471 56.401 56.100 -0.282 0.000 1.184 40 R CB 0.424 30.437 30.300 -0.478 0.000 1.408 40 R HN 1.200 nan 8.270 nan 0.000 0.598 41 A N 1.216 123.918 122.820 -0.197 0.000 2.594 41 A HA 0.669 4.989 4.320 0.000 0.000 0.296 41 A C -1.218 176.205 177.584 -0.268 0.000 1.061 41 A CA -0.864 51.040 52.037 -0.221 0.000 0.689 41 A CB 1.873 20.773 19.000 -0.167 0.000 1.280 41 A HN 0.207 nan 8.150 nan 0.000 0.406 42 M N 1.545 120.937 119.600 -0.347 0.000 2.572 42 M HA 0.544 5.024 4.480 0.000 0.000 0.299 42 M C -1.222 174.883 176.300 -0.326 0.000 1.205 42 M CA -0.323 54.725 55.300 -0.418 0.000 0.876 42 M CB 1.819 33.958 32.600 -0.769 0.000 1.728 42 M HN 0.643 nan 8.290 nan 0.000 0.458 43 I N 3.643 124.058 120.570 -0.258 0.000 2.355 43 I HA 0.358 4.528 4.170 0.000 0.000 0.288 43 I C -0.489 175.509 176.117 -0.198 0.000 0.999 43 I CA -0.659 60.532 61.300 -0.182 0.000 1.163 43 I CB 1.241 39.175 38.000 -0.110 0.000 1.316 43 I HN 0.391 nan 8.210 nan 0.000 0.454 44 I N 5.195 125.657 120.570 -0.180 0.000 2.353 44 I HA 0.379 4.549 4.170 0.000 0.000 0.293 44 I C 0.057 176.187 176.117 0.022 0.000 0.992 44 I CA -0.121 61.085 61.300 -0.158 0.000 1.268 44 I CB 1.221 39.105 38.000 -0.193 0.000 1.387 44 I HN 0.457 nan 8.210 nan 0.000 0.478 45 S N 6.295 121.931 115.700 -0.107 0.000 2.538 45 S HA 0.758 5.228 4.470 0.000 0.000 0.288 45 S C -1.006 173.498 174.600 -0.159 0.000 1.108 45 S CA -0.719 57.276 58.200 -0.341 0.000 0.971 45 S CB 2.102 64.838 63.200 -0.773 0.000 1.041 45 S HN 0.728 nan 8.310 nan 0.000 0.483 46 W N 0.353 121.469 121.300 -0.307 0.000 2.961 46 W HA 0.843 5.503 4.660 0.000 0.000 0.368 46 W C -2.344 174.172 176.519 -0.005 0.000 1.213 46 W CA -1.076 56.205 57.345 -0.107 0.000 1.173 46 W CB 0.442 29.884 29.460 -0.030 0.000 1.487 46 W HN 0.434 nan 8.180 nan 0.000 0.585 47 V N 1.831 121.865 119.914 0.200 0.000 2.709 47 V HA 0.723 4.843 4.120 0.000 0.000 0.308 47 V C -0.366 175.901 176.094 0.289 0.000 1.062 47 V CA -0.636 61.725 62.300 0.101 0.000 0.901 47 V CB 1.853 33.702 31.823 0.042 0.000 1.003 47 V HN 0.676 nan 8.190 nan 0.000 0.425 48 T N 1.877 116.611 114.554 0.299 0.000 2.841 48 T HA 0.608 4.958 4.350 0.000 0.000 0.283 48 T C 0.317 175.165 174.700 0.247 0.000 1.000 48 T CA -0.762 61.524 62.100 0.311 0.000 0.977 48 T CB 1.875 70.988 68.868 0.409 0.000 0.979 48 T HN 0.397 nan 8.240 nan 0.000 0.446 49 M N 0.864 120.544 119.600 0.133 0.000 2.538 49 M HA 0.142 4.622 4.480 0.000 0.000 0.259 49 M C 0.741 177.105 176.300 0.107 0.000 1.217 49 M CA 0.261 55.601 55.300 0.065 0.000 1.131 49 M CB -0.250 32.350 32.600 -0.001 0.000 1.382 49 M HN 0.632 nan 8.290 nan 0.000 0.520 50 D N 1.919 122.329 120.400 0.016 0.000 2.120 50 D HA -0.014 4.626 4.640 0.000 0.000 0.202 50 D C 0.394 176.754 176.300 0.100 0.000 0.972 50 D CA 1.105 55.075 54.000 -0.050 0.000 0.837 50 D CB 0.380 40.865 40.800 -0.526 0.000 0.989 50 D HN 0.545 nan 8.370 nan 0.000 0.469 51 E N -1.764 118.458 120.200 0.038 0.000 2.423 51 E HA 0.275 4.625 4.350 0.000 0.000 0.280 51 E C -2.559 173.766 176.600 -0.459 0.000 1.030 51 E CA -1.516 54.801 56.400 -0.137 0.000 0.812 51 E CB 1.733 31.417 29.700 -0.026 0.000 1.313 51 E HN -0.362 nan 8.360 nan 0.000 0.456 52 P HA -0.243 nan 4.420 nan 0.000 0.219 52 P C 0.631 177.863 177.300 -0.112 0.000 1.159 52 P CA 3.079 65.635 63.100 -0.907 0.000 0.944 52 P CB -0.260 31.045 31.700 -0.659 0.000 0.792 53 G N -2.233 106.533 108.800 -0.056 0.000 2.760 53 G HA2 -0.132 3.828 3.960 0.000 0.000 0.246 53 G HA3 -0.132 3.828 3.960 0.000 0.000 0.246 53 G C -0.247 174.695 174.900 0.071 0.000 1.359 53 G CA -0.274 44.853 45.100 0.046 0.000 0.861 53 G HN 0.410 nan 8.290 nan 0.000 0.541 54 S N -1.250 114.480 115.700 0.049 0.000 2.585 54 S HA 0.672 5.142 4.470 0.000 0.000 0.277 54 S C 1.101 175.758 174.600 0.096 0.000 1.241 54 S CA 0.494 58.737 58.200 0.072 0.000 1.041 54 S CB 1.294 64.534 63.200 0.066 0.000 0.987 54 S HN 1.351 nan 8.310 nan 0.000 0.512 55 S N 2.436 118.237 115.700 0.168 0.000 2.575 55 S HA 0.404 4.874 4.470 0.000 0.000 0.237 55 S C 0.326 175.108 174.600 0.302 0.000 0.975 55 S CA -0.357 58.004 58.200 0.269 0.000 0.960 55 S CB 0.095 63.425 63.200 0.217 0.000 0.822 55 S HN 0.830 nan 8.310 nan 0.000 0.472 56 A N 1.267 124.215 122.820 0.214 0.000 2.322 56 A HA 0.699 5.019 4.320 0.000 0.000 0.269 56 A C -0.213 177.467 177.584 0.161 0.000 1.094 56 A CA -0.316 51.826 52.037 0.175 0.000 0.807 56 A CB 0.584 19.658 19.000 0.122 0.000 1.047 56 A HN 0.234 nan 8.150 nan 0.000 0.487 57 V N 2.061 122.080 119.914 0.174 0.000 2.588 57 V HA 0.480 4.600 4.120 0.000 0.000 0.304 57 V C 0.119 176.383 176.094 0.283 0.000 1.042 57 V CA -0.629 61.765 62.300 0.156 0.000 0.877 57 V CB 1.628 33.532 31.823 0.135 0.000 0.996 57 V HN 0.999 nan 8.190 nan 0.000 0.425 58 R N 4.066 124.745 120.500 0.298 0.000 2.407 58 R HA 0.676 5.016 4.340 0.000 0.000 0.303 58 R C -1.474 175.173 176.300 0.579 0.000 0.981 58 R CA -0.349 55.985 56.100 0.390 0.000 0.905 58 R CB 1.232 31.724 30.300 0.321 0.000 1.099 58 R HN 0.787 nan 8.270 nan 0.000 0.459 59 Y N 1.447 121.989 120.300 0.403 0.000 2.597 59 Y HA 0.753 5.303 4.550 0.000 0.000 0.340 59 Y C -1.880 174.346 175.900 0.545 0.000 1.097 59 Y CA -1.654 56.642 58.100 0.328 0.000 1.037 59 Y CB 0.951 39.526 38.460 0.192 0.000 1.305 59 Y HN 0.763 nan 8.280 nan 0.000 0.463 60 W N 0.561 122.080 121.300 0.366 0.000 3.153 60 W HA 0.730 5.390 4.660 -0.000 0.000 0.316 60 W C -1.779 174.886 176.519 0.242 0.000 1.255 60 W CA -1.040 56.431 57.345 0.210 0.000 1.192 60 W CB 0.635 30.135 29.460 0.066 0.000 1.400 60 W HN 0.845 nan 8.180 nan 0.000 0.568 61 S N -0.086 115.684 115.700 0.117 0.000 2.616 61 S HA 0.231 4.701 4.470 0.000 0.000 0.277 61 S C 0.633 175.236 174.600 0.005 0.000 1.234 61 S CA 0.065 58.049 58.200 -0.360 0.000 1.028 61 S CB 1.953 64.816 63.200 -0.562 0.000 0.988 61 S HN 0.796 nan 8.310 nan 0.000 0.522 62 E N 1.637 121.791 120.200 -0.077 0.000 2.130 62 E HA -0.252 4.098 4.350 0.000 0.000 0.196 62 E C 1.691 178.358 176.600 0.112 0.000 0.998 62 E CA 1.873 58.356 56.400 0.139 0.000 0.806 62 E CB -0.113 29.617 29.700 0.050 0.000 0.738 62 E HN 0.845 nan 8.360 nan 0.000 0.459 63 K N 0.437 120.851 120.400 0.023 0.000 1.992 63 K HA -0.078 4.242 4.320 0.000 0.000 0.210 63 K C 1.298 177.928 176.600 0.051 0.000 1.036 63 K CA 1.135 57.440 56.287 0.030 0.000 0.946 63 K CB -0.499 32.001 32.500 0.000 0.000 0.742 63 K HN -0.069 nan 8.250 nan 0.000 0.442 64 N N 1.352 120.081 118.700 0.048 0.000 2.663 64 N HA 0.027 4.767 4.740 0.000 0.000 0.250 64 N C 0.291 175.866 175.510 0.110 0.000 1.129 64 N CA -0.210 52.877 53.050 0.062 0.000 0.995 64 N CB 0.795 39.316 38.487 0.057 0.000 1.324 64 N HN 0.489 nan 8.380 nan 0.000 0.512 65 G N 2.397 111.260 108.800 0.105 0.000 2.780 65 G HA2 -0.235 3.725 3.960 0.000 0.000 0.205 65 G HA3 -0.235 3.725 3.960 0.000 0.000 0.205 65 G C 0.787 175.702 174.900 0.025 0.000 1.158 65 G CA -0.224 44.946 45.100 0.117 0.000 0.812 65 G HN 0.645 nan 8.290 nan 0.000 0.521 66 R N 1.036 121.568 120.500 0.053 0.000 2.483 66 R HA 0.065 4.405 4.340 0.000 0.000 0.329 66 R C -0.239 176.077 176.300 0.027 0.000 0.961 66 R CA 0.048 56.151 56.100 0.005 0.000 1.041 66 R CB 0.132 30.442 30.300 0.016 0.000 0.930 66 R HN 0.099 nan 8.270 nan 0.000 0.413 67 K N 5.382 125.744 120.400 -0.064 0.000 2.297 67 K HA 0.145 4.465 4.320 0.000 0.000 0.286 67 K C -0.263 176.288 176.600 -0.082 0.000 1.053 67 K CA -0.065 56.203 56.287 -0.032 0.000 0.940 67 K CB 1.056 33.440 32.500 -0.194 0.000 1.019 67 K HN 0.517 nan 8.250 nan 0.000 0.475 68 R N 2.118 122.491 120.500 -0.211 0.000 2.892 68 R HA 0.575 4.915 4.340 0.000 0.000 0.265 68 R C -0.374 175.816 176.300 -0.183 0.000 1.025 68 R CA -0.767 55.152 56.100 -0.302 0.000 0.982 68 R CB 1.471 31.433 30.300 -0.564 0.000 1.185 68 R HN 0.438 nan 8.270 nan 0.000 0.484 69 I N 1.002 121.578 120.570 0.011 0.000 2.465 69 I HA 0.523 4.693 4.170 0.000 0.000 0.291 69 I C -0.694 175.570 176.117 0.245 0.000 1.014 69 I CA -0.778 60.621 61.300 0.165 0.000 1.093 69 I CB 2.074 40.138 38.000 0.106 0.000 1.267 69 I HN 0.692 nan 8.210 nan 0.000 0.431 70 A N 6.682 129.683 122.820 0.302 0.000 2.337 70 A HA 0.708 5.028 4.320 0.000 0.000 0.329 70 A C -0.791 176.889 177.584 0.160 0.000 1.146 70 A CA -0.646 51.523 52.037 0.220 0.000 0.800 70 A CB 1.453 20.561 19.000 0.180 0.000 1.220 70 A HN 0.505 nan 8.150 nan 0.000 0.472 71 K N 1.384 121.854 120.400 0.117 0.000 2.274 71 K HA 0.573 4.893 4.320 0.000 0.000 0.262 71 K C 0.354 177.008 176.600 0.089 0.000 0.961 71 K CA 0.000 56.352 56.287 0.108 0.000 0.833 71 K CB 1.578 34.127 32.500 0.083 0.000 1.102 71 K HN 0.931 nan 8.250 nan 0.000 0.436 72 G N 2.283 111.149 108.800 0.110 0.000 2.782 72 G HA2 0.493 4.453 3.960 0.000 0.000 0.201 72 G HA3 0.493 4.453 3.960 0.000 0.000 0.201 72 G C -0.755 174.172 174.900 0.045 0.000 1.374 72 G CA -0.300 44.842 45.100 0.070 0.000 1.039 72 G HN 0.440 nan 8.290 nan 0.000 0.576 73 K N -0.841 119.564 120.400 0.008 0.000 2.444 73 K HA 0.539 4.859 4.320 0.000 0.000 0.252 73 K C -1.008 175.546 176.600 -0.076 0.000 0.993 73 K CA -0.728 55.554 56.287 -0.008 0.000 0.847 73 K CB 2.598 35.096 32.500 -0.003 0.000 1.340 73 K HN 0.372 nan 8.250 nan 0.000 0.446 74 M N 1.538 121.089 119.600 -0.082 0.000 2.535 74 M HA 0.414 4.894 4.480 0.000 0.000 0.314 74 M C -1.402 174.828 176.300 -0.117 0.000 1.153 74 M CA -0.243 54.931 55.300 -0.210 0.000 0.924 74 M CB 1.996 34.486 32.600 -0.183 0.000 1.710 74 M HN 0.823 nan 8.290 nan 0.000 0.451 75 S N 1.652 117.266 115.700 -0.143 0.000 2.607 75 S HA 0.913 5.383 4.470 0.000 0.000 0.273 75 S C -0.852 173.734 174.600 -0.025 0.000 1.148 75 S CA -0.666 57.540 58.200 0.010 0.000 0.833 75 S CB 2.046 65.339 63.200 0.156 0.000 1.130 75 S HN 0.828 nan 8.310 nan 0.000 0.470 76 T N -1.229 113.325 114.554 0.001 0.000 2.868 76 T HA 0.804 5.154 4.350 0.000 0.000 0.306 76 T C -1.407 173.169 174.700 -0.206 0.000 1.224 76 T CA -0.841 61.161 62.100 -0.164 0.000 1.012 76 T CB 1.318 70.063 68.868 -0.205 0.000 1.221 76 T HN 1.537 nan 8.240 nan 0.000 0.499 77 Y N -1.181 118.857 120.300 -0.437 0.000 2.609 77 Y HA 0.833 5.383 4.550 -0.000 0.000 0.336 77 Y C -1.328 174.414 175.900 -0.263 0.000 1.129 77 Y CA -1.461 56.327 58.100 -0.521 0.000 1.040 77 Y CB 1.551 39.316 38.460 -1.158 0.000 1.310 77 Y HN 0.827 nan 8.280 nan 0.000 0.460 78 R N 1.955 122.419 120.500 -0.060 0.000 2.599 78 R HA 0.425 4.765 4.340 0.000 0.000 0.295 78 R C -0.889 175.572 176.300 0.268 0.000 0.963 78 R CA -0.676 55.398 56.100 -0.042 0.000 0.883 78 R CB 2.001 32.251 30.300 -0.082 0.000 1.171 78 R HN 0.788 nan 8.270 nan 0.000 0.450 79 F N 1.485 121.597 119.950 0.271 0.000 2.304 79 F HA 0.198 4.725 4.527 0.000 0.000 0.267 79 F C 0.949 176.910 175.800 0.268 0.000 1.062 79 F CA 0.703 58.891 58.000 0.313 0.000 1.112 79 F CB 0.009 39.221 39.000 0.354 0.000 1.118 79 F HN 0.476 nan 8.300 nan 0.000 0.575 80 F N 1.040 120.993 119.950 0.004 0.000 2.083 80 F HA 0.198 4.725 4.527 -0.000 0.000 0.225 80 F C 1.338 177.126 175.800 -0.020 0.000 1.146 80 F CA 0.396 58.302 58.000 -0.157 0.000 1.267 80 F CB -0.915 38.004 39.000 -0.136 0.000 1.684 80 F HN 0.031 nan 8.300 nan 0.000 0.436 81 N N -0.076 118.440 118.700 -0.306 0.000 2.268 81 N HA 0.014 4.754 4.740 0.000 0.000 0.204 81 N C -0.505 174.989 175.510 -0.027 0.000 1.124 81 N CA -0.153 52.697 53.050 -0.333 0.000 0.838 81 N CB -0.887 37.353 38.487 -0.412 0.000 0.994 81 N HN 0.448 nan 8.380 nan 0.000 0.489 82 Y N 0.954 121.252 120.300 -0.003 0.000 2.354 82 Y HA 0.582 5.132 4.550 -0.000 0.000 0.322 82 Y C -0.598 175.232 175.900 -0.116 0.000 1.253 82 Y CA -0.771 57.326 58.100 -0.005 0.000 1.272 82 Y CB 1.462 39.994 38.460 0.121 0.000 1.255 82 Y HN -0.031 nan 8.280 nan 0.000 0.500 83 S N 2.945 118.008 115.700 -1.062 0.000 2.720 83 S HA 0.280 4.750 4.470 0.000 0.000 0.278 83 S C -0.959 172.816 174.600 -1.374 0.000 1.172 83 S CA -0.911 56.723 58.200 -0.943 0.000 1.019 83 S CB 0.812 63.675 63.200 -0.561 0.000 1.049 83 S HN 0.862 nan 8.310 nan 0.000 0.483 84 S N 2.612 117.574 115.700 -1.230 0.000 2.587 84 S HA 0.578 5.048 4.470 0.000 0.000 0.260 84 S C 0.972 175.104 174.600 -0.780 0.000 1.353 84 S CA -0.084 57.554 58.200 -0.937 0.000 0.995 84 S CB 0.272 62.926 63.200 -0.911 0.000 0.912 84 S HN 0.845 nan 8.310 nan 0.000 0.568 85 G N -0.274 108.165 108.800 -0.602 0.000 2.546 85 G HA2 0.511 4.471 3.960 0.000 0.000 0.239 85 G HA3 0.511 4.471 3.960 0.000 0.000 0.239 85 G C -0.946 173.414 174.900 -0.901 0.000 1.476 85 G CA -0.972 43.683 45.100 -0.742 0.000 1.064 85 G HN 0.601 nan 8.290 nan 0.000 0.561 86 F N 0.311 120.132 119.950 -0.214 0.000 2.361 86 F HA 0.457 4.984 4.527 -0.000 0.000 0.364 86 F C 0.458 175.924 175.800 -0.557 0.000 1.120 86 F CA -0.530 57.263 58.000 -0.345 0.000 1.102 86 F CB 1.191 40.030 39.000 -0.268 0.000 1.183 86 F HN -0.002 nan 8.300 nan 0.000 0.476 87 I N 4.016 124.301 120.570 -0.474 0.000 2.395 87 I HA 0.241 4.411 4.170 0.000 0.000 0.289 87 I C -0.404 175.128 176.117 -0.975 0.000 1.023 87 I CA -0.330 60.603 61.300 -0.612 0.000 1.350 87 I CB 0.678 38.449 38.000 -0.382 0.000 1.409 87 I HN 0.566 nan 8.210 nan 0.000 0.507 88 H N 4.372 122.815 119.070 -1.044 0.000 2.495 88 H HA 0.545 5.101 4.556 0.000 0.000 0.348 88 H C -0.907 173.636 175.328 -1.307 0.000 1.113 88 H CA -0.631 54.683 56.048 -1.224 0.000 1.195 88 H CB 1.363 29.879 29.762 -2.077 0.000 1.521 88 H HN 0.436 nan 8.280 nan 0.000 0.509 89 H N 1.837 120.592 119.070 -0.525 0.000 2.924 89 H HA 0.322 4.878 4.556 -0.000 0.000 0.333 89 H C -0.884 174.323 175.328 -0.201 0.000 0.979 89 H CA -0.537 55.262 56.048 -0.415 0.000 1.326 89 H CB 1.667 31.107 29.762 -0.537 0.000 1.600 89 H HN 0.607 nan 8.280 nan 0.000 0.520 90 T N 2.621 117.193 114.554 0.030 0.000 2.861 90 T HA 0.349 4.699 4.350 0.000 0.000 0.287 90 T C 0.086 174.777 174.700 -0.015 0.000 1.003 90 T CA -0.591 61.544 62.100 0.060 0.000 0.977 90 T CB 1.783 70.770 68.868 0.198 0.000 0.996 90 T HN 0.383 nan 8.240 nan 0.000 0.448 91 T N 3.395 117.920 114.554 -0.048 0.000 2.770 91 T HA 0.535 4.885 4.350 0.000 0.000 0.283 91 T C 0.100 174.720 174.700 -0.134 0.000 0.988 91 T CA -0.494 61.540 62.100 -0.110 0.000 0.957 91 T CB 0.351 69.155 68.868 -0.106 0.000 0.930 91 T HN 0.417 nan 8.240 nan 0.000 0.443 92 I N 3.905 124.337 120.570 -0.230 0.000 2.331 92 I HA 0.433 4.603 4.170 0.000 0.000 0.292 92 I C 0.655 176.617 176.117 -0.258 0.000 0.998 92 I CA -0.653 60.457 61.300 -0.316 0.000 1.267 92 I CB 1.041 38.699 38.000 -0.571 0.000 1.386 92 I HN 0.382 nan 8.210 nan 0.000 0.476 93 R N 4.327 124.732 120.500 -0.158 0.000 2.875 93 R HA 0.492 4.832 4.340 0.000 0.000 0.251 93 R C -0.364 175.889 176.300 -0.077 0.000 1.123 93 R CA -1.060 54.971 56.100 -0.115 0.000 1.064 93 R CB 0.836 31.097 30.300 -0.065 0.000 1.205 93 R HN 0.380 nan 8.270 nan 0.000 0.503 94 K N 0.929 121.283 120.400 -0.075 0.000 3.257 94 K HA -0.209 4.111 4.320 0.000 0.000 0.270 94 K C -0.571 176.006 176.600 -0.038 0.000 0.984 94 K CA 0.327 56.586 56.287 -0.047 0.000 0.739 94 K CB -1.709 30.797 32.500 0.010 0.000 1.351 94 K HN 0.393 nan 8.250 nan 0.000 0.463 95 L N 0.378 121.529 121.223 -0.121 0.000 2.456 95 L HA 0.251 4.591 4.340 0.000 0.000 0.257 95 L C 0.768 177.623 176.870 -0.025 0.000 1.162 95 L CA -0.647 54.139 54.840 -0.089 0.000 0.808 95 L CB 0.432 42.337 42.059 -0.256 0.000 1.136 95 L HN 0.021 nan 8.230 nan 0.000 0.466 96 K N 0.292 120.812 120.400 0.200 0.000 2.144 96 K HA 0.333 4.653 4.320 0.000 0.000 0.270 96 K C -0.970 175.728 176.600 0.163 0.000 1.005 96 K CA -0.229 56.151 56.287 0.155 0.000 0.932 96 K CB 0.686 33.316 32.500 0.217 0.000 1.021 96 K HN 0.126 nan 8.250 nan 0.000 0.462 97 Y N 1.554 121.950 120.300 0.160 0.000 2.379 97 Y HA 0.000 4.550 4.550 -0.000 0.000 0.337 97 Y C 0.899 176.885 175.900 0.144 0.000 1.238 97 Y CA 0.113 58.299 58.100 0.143 0.000 1.405 97 Y CB 0.420 38.940 38.460 0.101 0.000 1.310 97 Y HN 0.727 nan 8.280 nan 0.000 0.569 98 N N 0.621 119.527 118.700 0.344 0.000 2.688 98 N HA -0.202 4.538 4.740 0.000 0.000 0.258 98 N C -1.588 174.021 175.510 0.165 0.000 1.016 98 N CA 1.122 54.308 53.050 0.227 0.000 0.747 98 N CB -0.755 37.837 38.487 0.175 0.000 0.895 98 N HN 0.675 nan 8.380 nan 0.000 0.543 99 T N 0.605 115.267 114.554 0.180 0.000 2.912 99 T HA 0.287 4.637 4.350 0.000 0.000 0.299 99 T C -0.241 174.443 174.700 -0.027 0.000 1.052 99 T CA -0.823 61.295 62.100 0.030 0.000 0.996 99 T CB 1.964 70.816 68.868 -0.027 0.000 1.070 99 T HN 0.275 nan 8.240 nan 0.000 0.465 100 K N 2.092 122.378 120.400 -0.190 0.000 2.249 100 K HA 0.448 4.768 4.320 0.000 0.000 0.280 100 K C -1.411 174.846 176.600 -0.571 0.000 1.033 100 K CA -0.323 55.797 56.287 -0.277 0.000 0.946 100 K CB 0.516 32.839 32.500 -0.294 0.000 1.005 100 K HN 0.570 nan 8.250 nan 0.000 0.469 101 Y N 2.195 122.092 120.300 -0.671 0.000 2.524 101 Y HA 0.322 4.872 4.550 0.000 0.000 0.344 101 Y C -0.982 174.314 175.900 -1.008 0.000 1.012 101 Y CA -0.655 56.975 58.100 -0.783 0.000 1.068 101 Y CB 1.520 39.393 38.460 -0.977 0.000 1.249 101 Y HN 0.456 nan 8.280 nan 0.000 0.468 102 Y N 2.122 122.034 120.300 -0.646 0.000 2.377 102 Y HA 0.454 5.004 4.550 -0.000 0.000 0.339 102 Y C -0.855 174.627 175.900 -0.696 0.000 1.011 102 Y CA -1.197 56.406 58.100 -0.828 0.000 1.093 102 Y CB 1.338 38.938 38.460 -1.432 0.000 1.201 102 Y HN 0.481 nan 8.280 nan 0.000 0.455 103 Y N -0.876 119.284 120.300 -0.233 0.000 2.492 103 Y HA 0.787 5.337 4.550 0.000 0.000 0.346 103 Y C -1.248 174.693 175.900 0.068 0.000 0.997 103 Y CA -1.379 56.703 58.100 -0.029 0.000 1.025 103 Y CB 1.538 40.059 38.460 0.102 0.000 1.263 103 Y HN 0.547 nan 8.280 nan 0.000 0.454 104 E N 2.481 122.807 120.200 0.211 0.000 2.238 104 E HA 0.693 5.043 4.350 0.000 0.000 0.267 104 E C -1.688 174.950 176.600 0.063 0.000 0.887 104 E CA -1.282 55.177 56.400 0.099 0.000 0.769 104 E CB 3.231 33.032 29.700 0.168 0.000 1.187 104 E HN 0.571 nan 8.360 nan 0.000 0.416 105 V N 1.070 120.931 119.914 -0.087 0.000 2.841 105 V HA 0.656 4.776 4.120 0.000 0.000 0.310 105 V C 0.053 175.953 176.094 -0.323 0.000 1.090 105 V CA 0.455 62.523 62.300 -0.386 0.000 0.930 105 V CB 1.884 33.311 31.823 -0.660 0.000 1.014 105 V HN 0.920 nan 8.190 nan 0.000 0.425 106 G N 4.586 113.200 108.800 -0.310 0.000 2.270 106 G HA2 -0.161 3.799 3.960 0.000 0.000 0.224 106 G HA3 -0.161 3.799 3.960 0.000 0.000 0.224 106 G C 0.337 175.208 174.900 -0.050 0.000 1.079 106 G CA 0.239 45.261 45.100 -0.130 0.000 0.807 106 G HN 0.755 nan 8.290 nan 0.000 0.492 107 L N -1.113 120.090 121.223 -0.033 0.000 2.083 107 L HA -0.071 4.269 4.340 0.000 0.000 0.209 107 L C 3.111 179.991 176.870 0.017 0.000 1.083 107 L CA 1.923 56.764 54.840 0.002 0.000 0.752 107 L CB -0.483 41.588 42.059 0.021 0.000 0.899 107 L HN 0.378 nan 8.230 nan 0.000 0.433 108 R N 0.054 120.571 120.500 0.028 0.000 2.062 108 R HA -0.109 4.231 4.340 0.000 0.000 0.231 108 R C 1.651 177.986 176.300 0.059 0.000 1.136 108 R CA 2.002 58.128 56.100 0.042 0.000 0.948 108 R CB -0.034 30.297 30.300 0.053 0.000 0.845 108 R HN 0.465 nan 8.270 nan 0.000 0.430 109 N N -1.717 117.030 118.700 0.078 0.000 2.830 109 N HA 0.044 4.784 4.740 0.000 0.000 0.232 109 N C -0.521 175.035 175.510 0.077 0.000 1.062 109 N CA 0.341 53.459 53.050 0.113 0.000 1.204 109 N CB 0.483 39.118 38.487 0.248 0.000 1.589 109 N HN -0.142 nan 8.380 nan 0.000 0.604 110 T N 1.264 115.859 114.554 0.068 0.000 2.738 110 T HA 0.372 4.722 4.350 0.000 0.000 0.298 110 T C -0.594 174.106 174.700 -0.001 0.000 0.962 110 T CA -0.235 61.888 62.100 0.038 0.000 0.972 110 T CB 1.008 69.904 68.868 0.047 0.000 0.928 110 T HN 0.013 nan 8.240 nan 0.000 0.474 111 T N 5.213 119.757 114.554 -0.018 0.000 2.856 111 T HA 0.441 4.791 4.350 0.000 0.000 0.292 111 T C 0.351 174.999 174.700 -0.086 0.000 0.980 111 T CA -0.557 61.515 62.100 -0.048 0.000 1.091 111 T CB 0.559 69.408 68.868 -0.033 0.000 0.936 111 T HN 0.404 nan 8.240 nan 0.000 0.503 112 R N 1.679 122.099 120.500 -0.133 0.000 2.621 112 R HA 0.550 4.890 4.340 0.000 0.000 0.292 112 R C -0.417 175.611 176.300 -0.454 0.000 0.969 112 R CA -0.927 55.004 56.100 -0.281 0.000 0.887 112 R CB 2.419 32.586 30.300 -0.222 0.000 1.180 112 R HN 0.466 nan 8.270 nan 0.000 0.450 113 R N 2.858 122.958 120.500 -0.666 0.000 2.532 113 R HA 0.547 4.887 4.340 0.000 0.000 0.295 113 R C -1.247 174.431 176.300 -1.035 0.000 0.968 113 R CA -0.208 55.528 56.100 -0.607 0.000 0.916 113 R CB 0.823 30.975 30.300 -0.247 0.000 1.124 113 R HN 0.437 nan 8.270 nan 0.000 0.463 114 F N 0.047 119.677 119.950 -0.534 0.000 2.726 114 F HA 0.512 5.039 4.527 0.000 0.000 0.324 114 F C -0.415 175.142 175.800 -0.406 0.000 1.140 114 F CA -0.688 56.986 58.000 -0.543 0.000 0.964 114 F CB 2.254 40.583 39.000 -1.117 0.000 1.399 114 F HN 0.626 nan 8.300 nan 0.000 0.491 115 S N 0.417 116.178 115.700 0.102 0.000 2.556 115 S HA 0.883 5.353 4.470 0.000 0.000 0.271 115 S C -1.470 173.265 174.600 0.225 0.000 1.135 115 S CA -0.761 57.397 58.200 -0.069 0.000 0.858 115 S CB 2.270 65.275 63.200 -0.326 0.000 1.114 115 S HN 0.795 nan 8.310 nan 0.000 0.468 116 F N -0.890 119.153 119.950 0.155 0.000 2.662 116 F HA 0.850 5.377 4.527 0.000 0.000 0.312 116 F C -1.700 174.179 175.800 0.131 0.000 1.113 116 F CA -1.642 56.464 58.000 0.178 0.000 0.951 116 F CB 0.875 39.983 39.000 0.179 0.000 1.344 116 F HN 0.576 nan 8.300 nan 0.000 0.462 117 I N 2.011 122.850 120.570 0.448 0.000 2.418 117 I HA 0.346 4.516 4.170 0.000 0.000 0.287 117 I C -0.207 176.162 176.117 0.420 0.000 1.008 117 I CA -0.910 60.586 61.300 0.327 0.000 1.104 117 I CB 2.378 40.487 38.000 0.183 0.000 1.264 117 I HN 0.843 nan 8.210 nan 0.000 0.438 118 T N 4.333 119.153 114.554 0.443 0.000 2.900 118 T HA 0.267 4.617 4.350 0.000 0.000 0.307 118 T C -2.260 172.628 174.700 0.314 0.000 1.065 118 T CA -1.077 61.235 62.100 0.354 0.000 1.105 118 T CB 0.658 69.721 68.868 0.326 0.000 0.979 118 T HN 0.357 nan 8.240 nan 0.000 0.544 119 P HA 0.420 nan 4.420 nan 0.000 0.279 119 P C -2.841 174.639 177.300 0.300 0.000 1.276 119 P CA -2.072 61.197 63.100 0.281 0.000 0.801 119 P CB -0.177 31.573 31.700 0.084 0.000 1.127 120 P HA 0.144 nan 4.420 nan 0.000 0.272 120 P C -0.167 177.014 177.300 -0.198 0.000 1.240 120 P CA -0.107 63.023 63.100 0.050 0.000 0.791 120 P CB 0.186 31.918 31.700 0.053 0.000 0.978 121 Q N 0.614 120.084 119.800 -0.551 0.000 2.392 121 Q HA 0.144 4.484 4.340 0.000 0.000 0.262 121 Q C -0.176 175.596 176.000 -0.380 0.000 1.003 121 Q CA -0.264 54.930 55.803 -1.015 0.000 0.888 121 Q CB 0.194 28.443 28.738 -0.815 0.000 1.260 121 Q HN 0.543 nan 8.270 nan 0.000 0.435 122 T N 0.661 115.064 114.554 -0.251 0.000 2.946 122 T HA 0.490 4.840 4.350 0.000 0.000 0.311 122 T C 0.312 174.984 174.700 -0.046 0.000 1.063 122 T CA -0.021 62.036 62.100 -0.072 0.000 1.139 122 T CB 0.834 69.702 68.868 0.001 0.000 0.994 122 T HN 0.721 nan 8.240 nan 0.000 0.547 123 G N 1.457 110.264 108.800 0.010 0.000 2.576 123 G HA2 0.465 4.425 3.960 0.000 0.000 0.290 123 G HA3 0.465 4.425 3.960 0.000 0.000 0.290 123 G C -0.046 174.885 174.900 0.050 0.000 1.442 123 G CA -0.735 44.375 45.100 0.016 0.000 0.792 123 G HN 0.662 nan 8.290 nan 0.000 0.491 124 L N -0.124 121.106 121.223 0.011 0.000 2.017 124 L HA 0.130 4.470 4.340 0.000 0.000 0.208 124 L C 1.464 178.327 176.870 -0.012 0.000 1.073 124 L CA 2.004 56.821 54.840 -0.038 0.000 0.745 124 L CB -0.103 41.863 42.059 -0.156 0.000 0.894 124 L HN 0.578 nan 8.230 nan 0.000 0.432 125 D N -1.089 119.313 120.400 0.003 0.000 2.462 125 D HA 0.133 4.773 4.640 0.000 0.000 0.221 125 D C -0.089 176.271 176.300 0.101 0.000 1.173 125 D CA 0.021 54.052 54.000 0.051 0.000 0.831 125 D CB 0.672 41.473 40.800 0.001 0.000 1.001 125 D HN 0.028 nan 8.370 nan 0.000 0.499 126 V N 4.413 124.395 119.914 0.114 0.000 2.439 126 V HA 0.123 4.243 4.120 0.000 0.000 0.271 126 V C -1.788 174.417 176.094 0.184 0.000 1.040 126 V CA -0.879 61.495 62.300 0.122 0.000 1.002 126 V CB 0.771 32.651 31.823 0.095 0.000 1.000 126 V HN 0.027 nan 8.190 nan 0.000 0.477 127 P HA 0.426 nan 4.420 nan 0.000 0.279 127 P C -1.342 176.083 177.300 0.208 0.000 1.252 127 P CA -0.377 62.822 63.100 0.166 0.000 0.811 127 P CB 1.360 33.123 31.700 0.106 0.000 1.035 128 Y N -1.098 119.182 120.300 -0.033 0.000 2.638 128 Y HA 0.375 4.925 4.550 0.000 0.000 0.334 128 Y C -1.198 174.562 175.900 -0.233 0.000 1.182 128 Y CA -0.347 57.655 58.100 -0.164 0.000 1.102 128 Y CB 1.668 39.993 38.460 -0.224 0.000 1.343 128 Y HN 0.490 nan 8.280 nan 0.000 0.463 129 T N 4.247 118.425 114.554 -0.626 0.000 2.840 129 T HA 0.684 5.034 4.350 0.000 0.000 0.287 129 T C -1.569 172.890 174.700 -0.402 0.000 0.991 129 T CA -0.234 61.654 62.100 -0.353 0.000 0.964 129 T CB -0.061 68.665 68.868 -0.235 0.000 0.954 129 T HN 0.316 nan 8.240 nan 0.000 0.438 130 F N 2.608 122.604 119.950 0.078 0.000 2.422 130 F HA 0.673 5.200 4.527 0.000 0.000 0.333 130 F C 1.223 177.028 175.800 0.009 0.000 1.095 130 F CA -0.501 57.539 58.000 0.065 0.000 1.038 130 F CB 1.665 40.698 39.000 0.055 0.000 1.156 130 F HN 0.793 nan 8.300 nan 0.000 0.483 131 G N 2.228 111.105 108.800 0.127 0.000 2.389 131 G HA2 0.622 4.582 3.960 0.000 0.000 0.317 131 G HA3 0.622 4.582 3.960 0.000 0.000 0.317 131 G C -1.604 173.155 174.900 -0.234 0.000 1.137 131 G CA -0.568 44.510 45.100 -0.038 0.000 0.870 131 G HN 0.500 nan 8.290 nan 0.000 0.496 132 L N 1.677 122.770 121.223 -0.217 0.000 2.319 132 L HA 0.552 4.892 4.340 0.000 0.000 0.281 132 L C -0.321 176.422 176.870 -0.212 0.000 1.005 132 L CA -0.192 54.486 54.840 -0.271 0.000 0.828 132 L CB 1.502 43.413 42.059 -0.247 0.000 1.227 132 L HN 0.336 nan 8.230 nan 0.000 0.415 133 I N 2.310 122.691 120.570 -0.315 0.000 2.619 133 I HA 0.749 4.919 4.170 0.000 0.000 0.292 133 I C -0.013 175.857 176.117 -0.411 0.000 1.100 133 I CA -0.593 60.554 61.300 -0.256 0.000 1.043 133 I CB 2.332 40.136 38.000 -0.328 0.000 1.239 133 I HN 0.618 nan 8.210 nan 0.000 0.420 134 G N 2.051 110.694 108.800 -0.260 0.000 2.659 134 G HA2 0.409 4.369 3.960 0.000 0.000 0.296 134 G HA3 0.409 4.369 3.960 0.000 0.000 0.296 134 G C -0.581 174.299 174.900 -0.034 0.000 1.369 134 G CA -0.266 44.618 45.100 -0.360 0.000 0.937 134 G HN 0.749 nan 8.290 nan 0.000 0.485 135 D N -0.403 120.058 120.400 0.101 0.000 2.837 135 D HA -0.171 4.469 4.640 0.000 0.000 0.230 135 D C 1.675 178.234 176.300 0.431 0.000 1.152 135 D CA 0.644 54.881 54.000 0.394 0.000 0.736 135 D CB -0.121 40.921 40.800 0.403 0.000 1.084 135 D HN 0.309 nan 8.370 nan 0.000 0.429 136 L N 0.362 121.944 121.223 0.599 0.000 1.956 136 L HA -0.081 4.259 4.340 0.000 0.000 0.216 136 L C 1.780 178.980 176.870 0.550 0.000 1.073 136 L CA 3.243 58.465 54.840 0.637 0.000 0.762 136 L CB -0.902 41.742 42.059 0.974 0.000 0.889 136 L HN 0.534 nan 8.230 nan 0.000 0.433 137 G N -1.097 108.119 108.800 0.693 0.000 2.645 137 G HA2 -0.334 3.626 3.960 0.000 0.000 0.246 137 G HA3 -0.334 3.626 3.960 0.000 0.000 0.246 137 G C -0.088 175.182 174.900 0.617 0.000 1.322 137 G CA 0.342 45.745 45.100 0.504 0.000 0.898 137 G HN 0.898 nan 8.290 nan 0.000 0.573 138 Q N -1.152 118.846 119.800 0.329 0.000 2.227 138 Q HA 0.528 4.868 4.340 0.000 0.000 0.332 138 Q C 0.373 176.325 176.000 -0.080 0.000 0.878 138 Q CA 0.255 56.184 55.803 0.211 0.000 1.120 138 Q CB 0.416 29.384 28.738 0.384 0.000 1.315 138 Q HN 1.246 nan 8.270 nan 0.000 0.414 139 S N -0.886 114.741 115.700 -0.122 0.000 2.707 139 S HA 0.423 4.893 4.470 0.000 0.000 0.276 139 S C 0.566 174.977 174.600 -0.316 0.000 1.179 139 S CA -0.635 57.434 58.200 -0.220 0.000 0.992 139 S CB 0.218 63.339 63.200 -0.132 0.000 1.030 139 S HN 0.268 nan 8.310 nan 0.000 0.554 140 F N 0.828 120.689 119.950 -0.148 0.000 2.202 140 F HA -0.075 4.452 4.527 0.000 0.000 0.301 140 F C 2.336 178.035 175.800 -0.169 0.000 1.082 140 F CA 1.402 59.306 58.000 -0.160 0.000 1.313 140 F CB -0.590 38.339 39.000 -0.119 0.000 1.024 140 F HN 0.537 nan 8.300 nan 0.000 0.495 141 D N -0.044 120.328 120.400 -0.048 0.000 2.123 141 D HA -0.146 4.494 4.640 0.000 0.000 0.196 141 D C 2.319 178.507 176.300 -0.187 0.000 0.992 141 D CA 1.763 55.609 54.000 -0.256 0.000 0.833 141 D CB -0.325 40.049 40.800 -0.709 0.000 0.954 141 D HN 0.235 nan 8.370 nan 0.000 0.455 142 S N 0.967 116.596 115.700 -0.118 0.000 2.368 142 S HA -0.190 4.280 4.470 0.000 0.000 0.225 142 S C 1.722 176.457 174.600 0.225 0.000 1.030 142 S CA 1.024 59.279 58.200 0.093 0.000 0.999 142 S CB -0.356 62.983 63.200 0.231 0.000 0.844 142 S HN 0.231 nan 8.310 nan 0.000 0.459 143 N N 1.361 120.118 118.700 0.094 0.000 2.104 143 N HA -0.108 4.632 4.740 0.000 0.000 0.190 143 N C 1.609 177.213 175.510 0.157 0.000 1.024 143 N CA 2.021 55.168 53.050 0.162 0.000 0.853 143 N CB -0.725 37.732 38.487 -0.050 0.000 1.008 143 N HN 0.351 nan 8.380 nan 0.000 0.424 144 T N -0.695 113.898 114.554 0.064 0.000 2.674 144 T HA -0.107 4.243 4.350 0.000 0.000 0.265 144 T C 1.732 176.422 174.700 -0.017 0.000 1.039 144 T CA 1.984 64.093 62.100 0.014 0.000 1.150 144 T CB -0.872 67.954 68.868 -0.070 0.000 0.864 144 T HN 0.343 nan 8.240 nan 0.000 0.427 145 T N 2.629 117.171 114.554 -0.019 0.000 2.665 145 T HA -0.109 4.241 4.350 0.000 0.000 0.268 145 T C 1.887 176.637 174.700 0.084 0.000 1.035 145 T CA 1.059 63.176 62.100 0.029 0.000 1.151 145 T CB -0.616 68.305 68.868 0.089 0.000 0.862 145 T HN 0.079 nan 8.240 nan 0.000 0.438 146 L N 1.424 122.737 121.223 0.150 0.000 2.079 146 L HA -0.112 4.228 4.340 0.000 0.000 0.210 146 L C 2.485 179.459 176.870 0.173 0.000 1.081 146 L CA 1.678 56.624 54.840 0.176 0.000 0.752 146 L CB -0.869 41.312 42.059 0.203 0.000 0.896 146 L HN 0.196 nan 8.230 nan 0.000 0.433 147 S N -1.699 114.104 115.700 0.171 0.000 2.355 147 S HA -0.205 4.265 4.470 0.000 0.000 0.222 147 S C 1.878 176.583 174.600 0.175 0.000 1.031 147 S CA 1.222 59.519 58.200 0.161 0.000 0.993 147 S CB -0.826 62.477 63.200 0.172 0.000 0.859 147 S HN 0.608 nan 8.310 nan 0.000 0.453 148 H N -0.734 118.356 119.070 0.035 0.000 2.353 148 H HA -0.174 4.382 4.556 0.000 0.000 0.298 148 H C 2.180 177.480 175.328 -0.047 0.000 1.103 148 H CA 1.848 57.922 56.048 0.043 0.000 1.293 148 H CB -0.219 29.635 29.762 0.154 0.000 1.372 148 H HN 0.444 nan 8.280 nan 0.000 0.501 149 Y N 2.000 122.127 120.300 -0.288 0.000 2.145 149 Y HA -0.202 4.348 4.550 0.000 0.000 0.286 149 Y C 2.189 177.981 175.900 -0.180 0.000 1.145 149 Y CA 1.545 59.330 58.100 -0.526 0.000 1.148 149 Y CB -0.305 37.836 38.460 -0.532 0.000 0.981 149 Y HN 0.162 nan 8.280 nan 0.000 0.507 150 E N -0.096 120.005 120.200 -0.164 0.000 2.160 150 E HA -0.193 4.157 4.350 0.000 0.000 0.195 150 E C 1.880 178.356 176.600 -0.207 0.000 0.991 150 E CA 1.532 57.806 56.400 -0.210 0.000 0.810 150 E CB -0.250 29.429 29.700 -0.035 0.000 0.742 150 E HN 0.503 nan 8.360 nan 0.000 0.466 151 L N 0.378 121.520 121.223 -0.136 0.000 2.567 151 L HA 0.103 4.443 4.340 0.000 0.000 0.225 151 L C 0.833 177.621 176.870 -0.136 0.000 1.119 151 L CA -0.402 54.364 54.840 -0.123 0.000 0.871 151 L CB 0.291 42.292 42.059 -0.096 0.000 1.036 151 L HN -0.158 nan 8.230 nan 0.000 0.459 152 S N 1.976 117.589 115.700 -0.146 0.000 2.673 152 S HA 0.006 4.476 4.470 0.000 0.000 0.308 152 S C -0.992 173.531 174.600 -0.129 0.000 1.246 152 S CA -0.892 57.248 58.200 -0.101 0.000 1.077 152 S CB 0.679 63.850 63.200 -0.049 0.000 0.814 152 S HN 0.129 nan 8.310 nan 0.000 0.503 153 P HA -0.141 nan 4.420 nan 0.000 0.218 153 P C -0.213 177.033 177.300 -0.091 0.000 1.148 153 P CA 1.111 64.158 63.100 -0.089 0.000 0.822 153 P CB -0.076 31.582 31.700 -0.070 0.000 0.784 154 K N 1.394 121.738 120.400 -0.093 0.000 2.250 154 K HA 0.300 4.620 4.320 0.000 0.000 0.280 154 K C -0.318 176.201 176.600 -0.136 0.000 1.098 154 K CA -0.921 55.308 56.287 -0.097 0.000 0.916 154 K CB 0.277 32.726 32.500 -0.086 0.000 1.209 154 K HN -0.110 nan 8.250 nan 0.000 0.461 155 K N 1.347 121.652 120.400 -0.158 0.000 2.322 155 K HA 0.236 4.556 4.320 0.000 0.000 0.283 155 K C 0.415 176.877 176.600 -0.230 0.000 1.042 155 K CA -0.493 55.662 56.287 -0.221 0.000 0.958 155 K CB 0.486 32.867 32.500 -0.199 0.000 0.984 155 K HN 0.616 nan 8.250 nan 0.000 0.473 156 G N 1.645 110.272 108.800 -0.289 0.000 2.527 156 G HA2 0.093 4.053 3.960 0.000 0.000 0.248 156 G HA3 0.093 4.053 3.960 0.000 0.000 0.248 156 G C -0.327 174.497 174.900 -0.126 0.000 1.231 156 G CA -0.627 44.409 45.100 -0.106 0.000 0.838 156 G HN 0.752 nan 8.290 nan 0.000 0.570 157 Q N -0.855 118.829 119.800 -0.193 0.000 2.214 157 Q HA 0.191 4.531 4.340 0.000 0.000 0.229 157 Q C -0.227 175.782 176.000 0.014 0.000 0.835 157 Q CA 0.401 56.066 55.803 -0.230 0.000 0.953 157 Q CB 1.240 29.530 28.738 -0.747 0.000 1.131 157 Q HN 0.493 nan 8.270 nan 0.000 0.501 158 T N 0.086 114.694 114.554 0.090 0.000 3.225 158 T HA 0.253 4.603 4.350 0.000 0.000 0.356 158 T C -1.258 173.520 174.700 0.129 0.000 1.460 158 T CA -0.492 61.737 62.100 0.216 0.000 1.126 158 T CB 2.189 71.288 68.868 0.385 0.000 1.321 158 T HN -0.188 nan 8.240 nan 0.000 0.478 159 V N 3.944 123.794 119.914 -0.107 0.000 2.472 159 V HA 0.532 4.652 4.120 0.000 0.000 0.290 159 V C -0.255 175.679 176.094 -0.267 0.000 1.037 159 V CA -0.765 61.266 62.300 -0.449 0.000 0.908 159 V CB 1.417 32.444 31.823 -1.326 0.000 0.985 159 V HN 0.673 nan 8.190 nan 0.000 0.454 160 L N 5.183 126.265 121.223 -0.235 0.000 2.262 160 L HA 0.469 4.809 4.340 0.000 0.000 0.288 160 L C -0.650 176.111 176.870 -0.181 0.000 1.035 160 L CA -0.175 54.561 54.840 -0.174 0.000 0.820 160 L CB 0.905 42.810 42.059 -0.256 0.000 1.204 160 L HN 0.522 nan 8.230 nan 0.000 0.424 161 F N 3.389 123.228 119.950 -0.185 0.000 2.411 161 F HA 0.251 4.778 4.527 -0.000 0.000 0.350 161 F C 0.724 176.597 175.800 0.122 0.000 1.114 161 F CA -0.139 57.844 58.000 -0.029 0.000 1.135 161 F CB 1.461 40.515 39.000 0.090 0.000 1.120 161 F HN 0.112 nan 8.300 nan 0.000 0.495 162 V N 5.847 125.534 119.914 -0.377 0.000 3.499 162 V HA 0.354 4.474 4.120 0.000 0.000 0.308 162 V C 0.619 176.825 176.094 0.188 0.000 1.319 162 V CA 0.919 63.191 62.300 -0.047 0.000 1.194 162 V CB -0.783 30.998 31.823 -0.070 0.000 1.072 162 V HN 1.126 nan 8.190 nan 0.000 0.426 163 G N 0.150 109.130 108.800 0.299 0.000 2.587 163 G HA2 0.056 4.016 3.960 0.000 0.000 0.686 163 G HA3 0.056 4.016 3.960 0.000 0.000 0.686 163 G C -0.749 174.405 174.900 0.423 0.000 1.236 163 G CA -0.570 44.778 45.100 0.413 0.000 0.820 163 G HN 0.278 nan 8.290 nan 0.000 0.645 164 D N -0.948 119.521 120.400 0.115 0.000 4.044 164 D HA -0.116 4.524 4.640 0.000 0.000 0.242 164 D C 1.282 177.659 176.300 0.127 0.000 1.076 164 D CA 1.226 55.211 54.000 -0.025 0.000 1.171 164 D CB -0.846 40.008 40.800 0.090 0.000 0.866 164 D HN 0.635 nan 8.370 nan 0.000 0.413 165 L N 1.297 122.397 121.223 -0.205 0.000 2.013 165 L HA -0.006 4.334 4.340 0.000 0.000 0.204 165 L C 2.500 178.696 176.870 -1.124 0.000 1.081 165 L CA 2.171 56.632 54.840 -0.632 0.000 0.751 165 L CB -0.586 40.860 42.059 -1.022 0.000 0.901 165 L HN 0.513 nan 8.230 nan 0.000 0.440 166 S N -4.173 110.709 115.700 -1.363 0.000 2.559 166 S HA 0.090 4.560 4.470 0.000 0.000 0.226 166 S C 0.353 174.711 174.600 -0.404 0.000 1.030 166 S CA -0.232 57.283 58.200 -1.141 0.000 0.956 166 S CB -0.105 62.191 63.200 -1.508 0.000 0.900 166 S HN 0.310 nan 8.310 nan 0.000 0.510 167 Y N 0.323 120.273 120.300 -0.583 0.000 4.272 167 Y HA -0.319 4.231 4.550 0.000 0.000 0.232 167 Y C 1.619 177.367 175.900 -0.253 0.000 1.149 167 Y CA 0.045 57.928 58.100 -0.362 0.000 1.961 167 Y CB -2.030 36.284 38.460 -0.243 0.000 1.611 167 Y HN 0.499 nan 8.280 nan 0.000 0.682 168 A N 0.324 122.914 122.820 -0.383 0.000 2.067 168 A HA -0.171 4.149 4.320 0.000 0.000 0.219 168 A C 1.980 179.523 177.584 -0.069 0.000 1.158 168 A CA 1.462 53.369 52.037 -0.216 0.000 0.661 168 A CB -0.330 18.319 19.000 -0.585 0.000 0.801 168 A HN 0.594 nan 8.150 nan 0.000 0.452 169 D N -0.060 120.205 120.400 -0.225 0.000 2.378 169 D HA -0.148 4.492 4.640 0.000 0.000 0.222 169 D C 1.571 177.659 176.300 -0.354 0.000 0.980 169 D CA 0.576 54.267 54.000 -0.516 0.000 0.907 169 D CB -0.477 39.947 40.800 -0.627 0.000 0.899 169 D HN 0.537 nan 8.370 nan 0.000 0.527 170 R N -0.873 119.528 120.500 -0.165 0.000 2.200 170 R HA 0.047 4.387 4.340 0.000 0.000 0.208 170 R C 0.317 176.427 176.300 -0.317 0.000 1.033 170 R CA 0.167 56.113 56.100 -0.257 0.000 1.000 170 R CB -0.159 29.910 30.300 -0.383 0.000 0.906 170 R HN 0.219 nan 8.270 nan 0.000 0.462 171 Y N 2.088 122.313 120.300 -0.124 0.000 2.314 171 Y HA 0.129 4.679 4.550 -0.000 0.000 0.334 171 Y C -1.703 174.188 175.900 -0.014 0.000 1.266 171 Y CA -2.642 55.420 58.100 -0.063 0.000 1.391 171 Y CB 0.003 38.429 38.460 -0.057 0.000 1.306 171 Y HN -0.049 nan 8.280 nan 0.000 0.558 172 P HA -0.034 nan 4.420 nan 0.000 0.268 172 P C -0.832 176.588 177.300 0.199 0.000 1.205 172 P CA 0.165 63.348 63.100 0.139 0.000 0.771 172 P CB 0.380 32.147 31.700 0.112 0.000 0.858 173 N N 1.039 119.850 118.700 0.187 0.000 2.693 173 N HA -0.245 4.495 4.740 0.000 0.000 0.249 173 N C -0.017 175.741 175.510 0.413 0.000 1.119 173 N CA 0.680 53.848 53.050 0.196 0.000 0.717 173 N CB -1.945 36.654 38.487 0.188 0.000 1.071 173 N HN 0.709 nan 8.380 nan 0.000 0.555 174 H N -2.554 116.594 119.070 0.130 0.000 2.884 174 H HA -0.209 4.347 4.556 0.000 0.000 0.289 174 H C 0.004 175.327 175.328 -0.009 0.000 1.142 174 H CA 0.582 56.654 56.048 0.039 0.000 1.158 174 H CB -1.058 28.635 29.762 -0.115 0.000 1.325 174 H HN 0.470 nan 8.280 nan 0.000 0.366 175 D N 1.292 121.799 120.400 0.179 0.000 8.216 175 D HA -0.174 4.466 4.640 0.000 0.000 0.154 175 D C 0.873 177.101 176.300 -0.121 0.000 1.349 175 D CA 0.797 54.825 54.000 0.047 0.000 0.887 175 D CB -0.665 40.133 40.800 -0.003 0.000 1.719 175 D HN 0.585 nan 8.370 nan 0.000 0.984 176 N N 1.693 120.239 118.700 -0.257 0.000 2.651 176 N HA -0.136 4.604 4.740 0.000 0.000 0.193 176 N C 1.669 176.962 175.510 -0.362 0.000 1.149 176 N CA 0.127 52.907 53.050 -0.449 0.000 0.933 176 N CB 0.365 38.150 38.487 -1.169 0.000 0.974 176 N HN 0.260 nan 8.380 nan 0.000 0.448 177 V N 1.169 120.945 119.914 -0.229 0.000 2.490 177 V HA -0.172 3.948 4.120 0.000 0.000 0.250 177 V C 2.213 178.213 176.094 -0.156 0.000 1.061 177 V CA 1.347 63.593 62.300 -0.089 0.000 1.064 177 V CB -0.328 31.448 31.823 -0.079 0.000 0.670 177 V HN 0.288 nan 8.190 nan 0.000 0.461 178 R N -1.443 118.885 120.500 -0.287 0.000 2.241 178 R HA -0.160 4.180 4.340 0.000 0.000 0.224 178 R C 1.898 178.079 176.300 -0.199 0.000 1.101 178 R CA 1.062 56.938 56.100 -0.372 0.000 0.995 178 R CB -0.663 29.264 30.300 -0.622 0.000 0.870 178 R HN 0.643 nan 8.270 nan 0.000 0.463 179 W N 0.564 121.788 121.300 -0.127 0.000 2.523 179 W HA -0.040 4.620 4.660 -0.000 0.000 0.278 179 W C 1.725 178.291 176.519 0.078 0.000 1.236 179 W CA 0.243 57.584 57.345 -0.007 0.000 1.306 179 W CB 0.139 29.572 29.460 -0.045 0.000 1.101 179 W HN 0.035 nan 8.180 nan 0.000 0.577 180 D N -0.435 120.110 120.400 0.242 0.000 2.097 180 D HA -0.176 4.464 4.640 0.000 0.000 0.197 180 D C 2.223 178.592 176.300 0.115 0.000 0.984 180 D CA 2.449 56.552 54.000 0.171 0.000 0.826 180 D CB -0.968 39.899 40.800 0.112 0.000 0.973 180 D HN 0.183 nan 8.370 nan 0.000 0.460 181 T N -1.798 112.724 114.554 -0.054 0.000 2.708 181 T HA -0.218 4.132 4.350 0.000 0.000 0.266 181 T C 1.963 176.719 174.700 0.093 0.000 1.037 181 T CA 1.038 62.973 62.100 -0.275 0.000 1.146 181 T CB -0.974 67.267 68.868 -1.045 0.000 0.865 181 T HN 0.241 nan 8.240 nan 0.000 0.435 182 W N 2.425 123.744 121.300 0.032 0.000 2.342 182 W HA 0.096 4.756 4.660 0.000 0.000 0.297 182 W C 2.513 179.187 176.519 0.258 0.000 1.213 182 W CA 1.303 58.807 57.345 0.265 0.000 1.251 182 W CB -0.639 28.901 29.460 0.134 0.000 1.136 182 W HN 0.362 nan 8.180 nan 0.000 0.526 183 G N -0.292 108.771 108.800 0.438 0.000 2.448 183 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 183 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 183 G C 1.602 176.556 174.900 0.090 0.000 1.135 183 G CA 0.585 45.822 45.100 0.229 0.000 0.784 183 G HN 0.234 nan 8.290 nan 0.000 0.543 184 R N -1.021 119.587 120.500 0.179 0.000 2.093 184 R HA 0.077 4.417 4.340 0.000 0.000 0.224 184 R C 2.208 178.639 176.300 0.219 0.000 1.101 184 R CA 0.705 56.921 56.100 0.194 0.000 0.979 184 R CB -0.408 30.037 30.300 0.241 0.000 0.877 184 R HN 0.377 nan 8.270 nan 0.000 0.441 185 F N 2.032 122.052 119.950 0.117 0.000 2.069 185 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 185 F C 2.165 177.887 175.800 -0.131 0.000 1.113 185 F CA 2.176 60.199 58.000 0.039 0.000 1.214 185 F CB -1.011 38.062 39.000 0.122 0.000 0.978 185 F HN -0.029 nan 8.300 nan 0.000 0.474 186 T N -2.262 111.826 114.554 -0.777 0.000 3.055 186 T HA -0.092 4.258 4.350 0.000 0.000 0.265 186 T C 1.811 176.216 174.700 -0.491 0.000 1.111 186 T CA 0.901 62.431 62.100 -0.949 0.000 1.118 186 T CB -0.686 67.349 68.868 -1.388 0.000 0.909 186 T HN 0.564 nan 8.240 nan 0.000 0.501 187 E N 2.173 122.225 120.200 -0.247 0.000 2.147 187 E HA -0.314 4.036 4.350 0.000 0.000 0.199 187 E C 2.435 179.042 176.600 0.012 0.000 1.005 187 E CA 1.522 57.860 56.400 -0.103 0.000 0.810 187 E CB -0.204 29.502 29.700 0.010 0.000 0.736 187 E HN 0.746 nan 8.360 nan 0.000 0.460 188 R N -0.053 120.496 120.500 0.082 0.000 2.249 188 R HA -0.097 4.243 4.340 0.000 0.000 0.230 188 R C 2.140 178.620 176.300 0.301 0.000 1.121 188 R CA 1.656 57.900 56.100 0.240 0.000 0.997 188 R CB -0.247 30.149 30.300 0.161 0.000 0.867 188 R HN -0.002 nan 8.270 nan 0.000 0.465 189 S N 0.218 116.026 115.700 0.179 0.000 2.655 189 S HA 0.033 4.503 4.470 0.000 0.000 0.231 189 S C 1.827 176.594 174.600 0.279 0.000 1.044 189 S CA 0.346 58.744 58.200 0.329 0.000 0.910 189 S CB 0.113 63.617 63.200 0.507 0.000 0.833 189 S HN 0.215 nan 8.310 nan 0.000 0.581 190 V N 2.287 122.112 119.914 -0.148 0.000 2.867 190 V HA 0.102 4.222 4.120 0.000 0.000 0.260 190 V C 2.421 178.467 176.094 -0.079 0.000 1.099 190 V CA 1.400 63.545 62.300 -0.259 0.000 1.122 190 V CB -1.568 29.971 31.823 -0.472 0.000 0.708 190 V HN 0.525 nan 8.190 nan 0.000 0.490 191 A N -1.261 121.462 122.820 -0.163 0.000 2.167 191 A HA 0.055 4.375 4.320 0.000 0.000 0.214 191 A C 1.865 179.172 177.584 -0.461 0.000 1.151 191 A CA 1.009 52.744 52.037 -0.503 0.000 0.735 191 A CB -0.402 18.003 19.000 -0.993 0.000 0.802 191 A HN 0.623 nan 8.150 nan 0.000 0.467 192 Y N -0.545 119.851 120.300 0.160 0.000 2.535 192 Y HA 0.200 4.750 4.550 0.000 0.000 0.264 192 Y C 0.898 176.954 175.900 0.260 0.000 1.087 192 Y CA 0.191 58.438 58.100 0.246 0.000 1.285 192 Y CB 0.429 39.010 38.460 0.202 0.000 1.200 192 Y HN 0.486 nan 8.280 nan 0.000 0.514 193 Q N 1.097 121.135 119.800 0.398 0.000 2.331 193 Q HA 0.467 4.807 4.340 0.000 0.000 0.272 193 Q C -3.185 173.030 176.000 0.358 0.000 1.062 193 Q CA -2.546 53.468 55.803 0.351 0.000 0.806 193 Q CB 2.895 31.841 28.738 0.347 0.000 1.312 193 Q HN -0.167 nan 8.270 nan 0.000 0.431 194 P HA 0.007 nan 4.420 nan 0.000 0.268 194 P C -1.219 176.312 177.300 0.386 0.000 1.208 194 P CA 0.130 63.374 63.100 0.239 0.000 0.777 194 P CB 0.399 32.177 31.700 0.131 0.000 0.875 195 W N 1.739 122.954 121.300 -0.142 0.000 2.656 195 W HA 0.344 5.004 4.660 -0.000 0.000 0.327 195 W C -0.393 175.755 176.519 -0.618 0.000 1.041 195 W CA -0.582 56.516 57.345 -0.412 0.000 1.229 195 W CB 1.052 30.076 29.460 -0.728 0.000 1.397 195 W HN 0.116 nan 8.180 nan 0.000 0.479 196 I N 2.939 123.392 120.570 -0.196 0.000 2.325 196 I HA 0.181 4.351 4.170 0.000 0.000 0.291 196 I C -0.305 175.788 176.117 -0.040 0.000 1.019 196 I CA -1.372 59.894 61.300 -0.057 0.000 1.302 196 I CB -0.265 37.782 38.000 0.079 0.000 1.401 196 I HN 0.375 nan 8.210 nan 0.000 0.485 197 W N 5.309 126.908 121.300 0.498 0.000 2.376 197 W HA 0.499 5.159 4.660 0.000 0.000 0.322 197 W C 0.165 177.002 176.519 0.530 0.000 1.160 197 W CA -0.367 57.297 57.345 0.532 0.000 1.218 197 W CB 1.193 30.971 29.460 0.530 0.000 1.205 197 W HN 0.338 nan 8.180 nan 0.000 0.559 198 T N 1.981 116.980 114.554 0.742 0.000 2.886 198 T HA 0.594 4.944 4.350 0.000 0.000 0.292 198 T C -0.522 174.385 174.700 0.345 0.000 1.012 198 T CA -0.698 61.688 62.100 0.477 0.000 0.982 198 T CB 1.435 70.511 68.868 0.346 0.000 1.018 198 T HN 0.489 nan 8.240 nan 0.000 0.451 199 A N 2.158 125.087 122.820 0.181 0.000 2.320 199 A HA 0.776 5.096 4.320 0.000 0.000 0.287 199 A C 0.684 178.256 177.584 -0.020 0.000 1.181 199 A CA -0.314 51.651 52.037 -0.120 0.000 0.831 199 A CB 0.194 19.027 19.000 -0.278 0.000 1.102 199 A HN 0.983 nan 8.150 nan 0.000 0.513 200 G N 0.704 109.390 108.800 -0.190 0.000 2.820 200 G HA2 0.416 4.376 3.960 0.000 0.000 0.291 200 G HA3 0.416 4.376 3.960 0.000 0.000 0.291 200 G C 0.614 175.295 174.900 -0.365 0.000 1.323 200 G CA -0.096 44.717 45.100 -0.478 0.000 1.055 200 G HN 0.715 nan 8.290 nan 0.000 0.520 201 N N -0.795 117.535 118.700 -0.615 0.000 2.309 201 N HA -0.146 4.594 4.740 0.000 0.000 0.182 201 N C 1.189 176.369 175.510 -0.549 0.000 1.018 201 N CA 1.112 53.671 53.050 -0.819 0.000 0.876 201 N CB -0.441 37.468 38.487 -0.964 0.000 0.972 201 N HN 0.590 nan 8.380 nan 0.000 0.434 202 H N 0.031 118.864 119.070 -0.394 0.000 2.559 202 H HA 0.081 4.637 4.556 0.000 0.000 0.273 202 H C 0.686 175.828 175.328 -0.309 0.000 1.000 202 H CA 0.706 56.522 56.048 -0.387 0.000 1.195 202 H CB 0.500 29.893 29.762 -0.615 0.000 1.368 202 H HN 0.346 nan 8.280 nan 0.000 0.592 203 E N 0.051 120.135 120.200 -0.193 0.000 2.340 203 E HA 0.048 4.398 4.350 0.000 0.000 0.194 203 E C 2.160 178.628 176.600 -0.221 0.000 0.996 203 E CA -0.084 56.270 56.400 -0.078 0.000 0.869 203 E CB 0.201 29.786 29.700 -0.192 0.000 0.835 203 E HN 0.403 nan 8.360 nan 0.000 0.493 204 I N 1.121 121.347 120.570 -0.573 0.000 2.163 204 I HA -0.263 3.907 4.170 0.000 0.000 0.243 204 I C 0.342 176.222 176.117 -0.394 0.000 1.085 204 I CA 1.069 61.790 61.300 -0.965 0.000 1.347 204 I CB -0.323 37.218 38.000 -0.765 0.000 1.044 204 I HN 0.118 nan 8.210 nan 0.000 0.408 205 E N 0.260 120.381 120.200 -0.130 0.000 2.297 205 E HA -0.278 4.072 4.350 0.000 0.000 0.228 205 E C -0.257 176.476 176.600 0.222 0.000 1.213 205 E CA 0.025 56.527 56.400 0.170 0.000 0.712 205 E CB -1.721 28.117 29.700 0.230 0.000 1.202 205 E HN 0.342 nan 8.360 nan 0.000 0.376 206 F N 1.085 121.020 119.950 -0.027 0.000 2.439 206 F HA 0.370 4.897 4.527 -0.000 0.000 0.356 206 F C 0.390 176.196 175.800 0.011 0.000 1.161 206 F CA -0.297 57.682 58.000 -0.035 0.000 1.151 206 F CB 0.502 39.447 39.000 -0.091 0.000 1.222 206 F HN 0.075 nan 8.300 nan 0.000 0.558 207 A N 8.515 131.162 122.820 -0.288 0.000 3.064 207 A HA 0.452 4.772 4.320 0.000 0.000 0.339 207 A C -2.085 175.222 177.584 -0.462 0.000 1.078 207 A CA -1.292 50.549 52.037 -0.327 0.000 0.869 207 A CB -0.052 18.767 19.000 -0.302 0.000 1.067 207 A HN 0.550 nan 8.150 nan 0.000 0.480 208 P HA -0.214 nan 4.420 nan 0.000 0.216 208 P C 0.996 178.120 177.300 -0.294 0.000 1.150 208 P CA 1.668 64.478 63.100 -0.484 0.000 0.843 208 P CB 0.289 31.702 31.700 -0.478 0.000 0.787 209 E N 0.010 120.056 120.200 -0.257 0.000 2.171 209 E HA -0.173 4.177 4.350 0.000 0.000 0.197 209 E C 1.606 178.057 176.600 -0.248 0.000 0.997 209 E CA 1.166 57.444 56.400 -0.202 0.000 0.810 209 E CB -1.195 28.403 29.700 -0.170 0.000 0.738 209 E HN 0.456 nan 8.360 nan 0.000 0.467 210 I N -3.009 117.348 120.570 -0.356 0.000 3.889 210 I HA 0.306 4.476 4.170 0.000 0.000 0.332 210 I C -0.218 175.735 176.117 -0.273 0.000 1.493 210 I CA -0.424 60.577 61.300 -0.498 0.000 1.158 210 I CB -0.074 37.318 38.000 -1.013 0.000 1.117 210 I HN -0.112 nan 8.210 nan 0.000 0.411 211 N N 1.974 120.541 118.700 -0.222 0.000 2.741 211 N HA -0.150 4.590 4.740 0.000 0.000 0.251 211 N C -0.485 174.903 175.510 -0.203 0.000 1.112 211 N CA 0.993 53.943 53.050 -0.166 0.000 0.750 211 N CB -0.594 37.850 38.487 -0.071 0.000 1.119 211 N HN 0.580 nan 8.380 nan 0.000 0.561 212 E N 0.406 120.419 120.200 -0.310 0.000 2.073 212 E HA 0.259 4.609 4.350 0.000 0.000 0.269 212 E C 1.000 177.473 176.600 -0.213 0.000 0.917 212 E CA -0.044 56.167 56.400 -0.315 0.000 0.757 212 E CB 0.841 30.166 29.700 -0.625 0.000 1.111 212 E HN 0.343 nan 8.360 nan 0.000 0.410 213 T N -0.514 113.983 114.554 -0.096 0.000 3.231 213 T HA 0.182 4.532 4.350 0.000 0.000 0.292 213 T C 0.268 175.084 174.700 0.193 0.000 1.001 213 T CA -0.474 61.626 62.100 0.000 0.000 0.920 213 T CB 0.243 69.100 68.868 -0.018 0.000 1.140 213 T HN 0.200 nan 8.240 nan 0.000 0.525 214 E N 2.610 122.900 120.200 0.150 0.000 2.073 214 E HA 0.366 4.716 4.350 0.000 0.000 0.269 214 E C -2.719 173.986 176.600 0.175 0.000 0.917 214 E CA -2.536 53.965 56.400 0.168 0.000 0.757 214 E CB 1.167 30.957 29.700 0.149 0.000 1.111 214 E HN 0.173 nan 8.360 nan 0.000 0.410 215 P HA -0.059 nan 4.420 nan 0.000 0.265 215 P C -0.665 176.684 177.300 0.080 0.000 1.187 215 P CA 0.315 63.380 63.100 -0.060 0.000 0.766 215 P CB 0.073 31.706 31.700 -0.113 0.000 0.820 216 F N -0.705 119.287 119.950 0.070 0.000 3.034 216 F HA -0.286 4.241 4.527 -0.000 0.000 0.286 216 F C 1.719 177.622 175.800 0.172 0.000 0.804 216 F CA 1.199 59.267 58.000 0.113 0.000 1.161 216 F CB -2.047 36.979 39.000 0.043 0.000 1.317 216 F HN 0.360 nan 8.300 nan 0.000 0.453 217 K N 0.872 121.412 120.400 0.233 0.000 1.969 217 K HA -0.150 4.170 4.320 0.000 0.000 0.216 217 K C -0.711 175.878 176.600 -0.019 0.000 1.048 217 K CA 2.222 58.615 56.287 0.177 0.000 0.948 217 K CB -0.847 31.783 32.500 0.216 0.000 0.726 217 K HN 0.158 nan 8.250 nan 0.000 0.442 218 P HA -0.151 nan 4.420 nan 0.000 0.216 218 P C 1.072 178.008 177.300 -0.607 0.000 1.150 218 P CA 1.030 63.689 63.100 -0.735 0.000 0.837 218 P CB -0.093 31.157 31.700 -0.751 0.000 0.786 219 F N 1.469 121.139 119.950 -0.467 0.000 2.102 219 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 219 F C 2.208 177.944 175.800 -0.106 0.000 1.105 219 F CA 2.101 59.908 58.000 -0.322 0.000 1.239 219 F CB -1.086 37.928 39.000 0.024 0.000 0.991 219 F HN -0.059 nan 8.300 nan 0.000 0.474 220 S N -0.903 114.716 115.700 -0.135 0.000 2.399 220 S HA -0.256 4.214 4.470 0.000 0.000 0.231 220 S C 1.994 176.399 174.600 -0.325 0.000 1.022 220 S CA 1.277 59.298 58.200 -0.298 0.000 0.983 220 S CB -1.479 61.655 63.200 -0.110 0.000 0.803 220 S HN 0.523 nan 8.310 nan 0.000 0.480 221 Y N 2.084 122.213 120.300 -0.285 0.000 2.200 221 Y HA 0.079 4.628 4.550 -0.000 0.000 0.290 221 Y C 2.889 178.724 175.900 -0.109 0.000 1.137 221 Y CA 1.405 59.410 58.100 -0.159 0.000 1.163 221 Y CB -0.126 38.177 38.460 -0.261 0.000 0.988 221 Y HN 0.193 nan 8.280 nan 0.000 0.518 222 R N -1.781 118.599 120.500 -0.200 0.000 2.100 222 R HA -0.011 4.329 4.340 0.000 0.000 0.220 222 R C -0.601 175.297 176.300 -0.671 0.000 1.091 222 R CA 0.668 56.497 56.100 -0.452 0.000 0.986 222 R CB -0.038 29.820 30.300 -0.738 0.000 0.888 222 R HN 0.131 nan 8.270 nan 0.000 0.444 223 Y N 0.478 120.539 120.300 -0.397 0.000 2.345 223 Y HA 0.338 4.888 4.550 -0.000 0.000 0.331 223 Y C -0.052 175.611 175.900 -0.395 0.000 0.959 223 Y CA -0.756 57.041 58.100 -0.506 0.000 1.204 223 Y CB 0.922 38.697 38.460 -1.143 0.000 1.135 223 Y HN -0.039 nan 8.280 nan 0.000 0.477 224 H N 1.884 120.756 119.070 -0.331 0.000 2.533 224 H HA 0.782 5.338 4.556 0.000 0.000 0.343 224 H C -0.722 174.485 175.328 -0.201 0.000 1.160 224 H CA -1.186 54.617 56.048 -0.407 0.000 1.218 224 H CB 2.301 31.666 29.762 -0.661 0.000 1.566 224 H HN 0.484 nan 8.280 nan 0.000 0.522 225 V N -0.369 119.429 119.914 -0.193 0.000 3.007 225 V HA 0.312 4.432 4.120 0.000 0.000 0.311 225 V C -2.641 173.235 176.094 -0.363 0.000 1.120 225 V CA -2.320 59.798 62.300 -0.303 0.000 0.980 225 V CB 2.301 33.726 31.823 -0.664 0.000 1.033 225 V HN 0.663 nan 8.190 nan 0.000 0.429 226 P HA 0.091 nan 4.420 nan 0.000 0.228 226 P C 0.471 177.575 177.300 -0.326 0.000 1.748 226 P CA 0.040 62.947 63.100 -0.321 0.000 0.909 226 P CB -0.828 30.764 31.700 -0.179 0.000 1.882 227 Y N 0.619 120.650 120.300 -0.449 0.000 2.352 227 Y HA -0.151 4.399 4.550 0.000 0.000 0.292 227 Y C 1.434 177.196 175.900 -0.229 0.000 1.136 227 Y CA 1.070 58.944 58.100 -0.376 0.000 1.227 227 Y CB -1.263 36.877 38.460 -0.533 0.000 0.991 227 Y HN 0.003 nan 8.280 nan 0.000 0.545 228 E N 1.498 121.273 120.200 -0.708 0.000 2.427 228 E HA 0.042 4.392 4.350 0.000 0.000 0.196 228 E C 2.046 178.554 176.600 -0.154 0.000 1.028 228 E CA 0.810 56.976 56.400 -0.391 0.000 0.864 228 E CB -0.630 28.777 29.700 -0.489 0.000 0.813 228 E HN 0.585 nan 8.360 nan 0.000 0.514 229 A N 0.983 123.726 122.820 -0.130 0.000 1.902 229 A HA -0.070 4.250 4.320 0.000 0.000 0.217 229 A C 1.530 179.158 177.584 0.074 0.000 1.181 229 A CA 1.079 53.097 52.037 -0.032 0.000 0.623 229 A CB -0.437 18.544 19.000 -0.031 0.000 0.818 229 A HN 0.258 nan 8.150 nan 0.000 0.443 230 S N -0.472 115.328 115.700 0.166 0.000 2.634 230 S HA 0.367 4.837 4.470 0.000 0.000 0.261 230 S C -0.015 174.776 174.600 0.318 0.000 1.271 230 S CA -0.423 57.984 58.200 0.345 0.000 0.985 230 S CB 0.427 63.993 63.200 0.611 0.000 0.968 230 S HN 0.341 nan 8.310 nan 0.000 0.568 231 Q N 0.943 121.015 119.800 0.453 0.000 2.399 231 Q HA 0.355 4.695 4.340 0.000 0.000 0.307 231 Q C 0.112 176.315 176.000 0.339 0.000 0.933 231 Q CA -0.072 55.915 55.803 0.307 0.000 0.995 231 Q CB 0.243 29.119 28.738 0.229 0.000 1.191 231 Q HN 0.541 nan 8.270 nan 0.000 0.426 232 S N -0.140 115.679 115.700 0.199 0.000 2.593 232 S HA 0.189 4.659 4.470 0.000 0.000 0.269 232 S C 0.998 175.602 174.600 0.007 0.000 1.334 232 S CA 0.126 58.257 58.200 -0.115 0.000 1.015 232 S CB 0.575 63.425 63.200 -0.582 0.000 0.912 232 S HN 0.546 nan 8.310 nan 0.000 0.541 233 T N -0.308 114.169 114.554 -0.129 0.000 3.132 233 T HA 0.401 4.751 4.350 0.000 0.000 0.274 233 T C 0.111 174.513 174.700 -0.496 0.000 1.011 233 T CA -0.176 61.862 62.100 -0.103 0.000 0.899 233 T CB -0.057 68.829 68.868 0.031 0.000 1.089 233 T HN 0.431 nan 8.240 nan 0.000 0.543 234 S N 1.543 116.559 115.700 -1.140 0.000 2.533 234 S HA 0.507 4.977 4.470 0.000 0.000 0.271 234 S C -2.664 170.671 174.600 -2.108 0.000 1.143 234 S CA -1.217 55.972 58.200 -1.685 0.000 0.891 234 S CB 2.247 64.399 63.200 -1.746 0.000 1.105 234 S HN -0.073 nan 8.310 nan 0.000 0.468 235 P HA 0.123 nan 4.420 nan 0.000 0.242 235 P C 0.622 177.382 177.300 -0.901 0.000 1.197 235 P CA 0.369 62.559 63.100 -1.517 0.000 0.765 235 P CB -0.215 30.717 31.700 -1.280 0.000 0.936 236 F N -0.690 118.874 119.950 -0.643 0.000 2.789 236 F HA 0.169 4.696 4.527 -0.000 0.000 0.300 236 F C 0.830 176.714 175.800 0.140 0.000 1.132 236 F CA -0.415 57.460 58.000 -0.207 0.000 1.404 236 F CB -0.730 38.138 39.000 -0.219 0.000 1.114 236 F HN 0.050 nan 8.300 nan 0.000 0.584 237 W N 0.035 121.330 121.300 -0.009 0.000 3.439 237 W HA 0.555 5.215 4.660 -0.000 0.000 0.323 237 W C -1.405 174.822 176.519 -0.487 0.000 1.174 237 W CA -2.129 55.086 57.345 -0.217 0.000 1.224 237 W CB -0.026 29.289 29.460 -0.242 0.000 1.348 237 W HN 0.033 nan 8.180 nan 0.000 0.498 238 Y N 0.357 120.454 120.300 -0.339 0.000 2.925 238 Y HA 0.807 5.357 4.550 -0.000 0.000 0.349 238 Y C -0.862 175.168 175.900 0.217 0.000 1.342 238 Y CA -1.211 56.686 58.100 -0.338 0.000 1.093 238 Y CB 0.560 38.927 38.460 -0.154 0.000 1.571 238 Y HN 0.878 nan 8.280 nan 0.000 0.438 239 S N 0.967 116.941 115.700 0.456 0.000 2.607 239 S HA 0.904 5.374 4.470 0.000 0.000 0.273 239 S C -1.276 173.476 174.600 0.253 0.000 1.148 239 S CA -0.350 58.037 58.200 0.311 0.000 0.833 239 S CB 2.159 65.605 63.200 0.410 0.000 1.130 239 S HN 1.452 nan 8.310 nan 0.000 0.470 240 I N -2.060 118.558 120.570 0.079 0.000 2.913 240 I HA 0.694 4.864 4.170 0.000 0.000 0.302 240 I C -1.571 174.474 176.117 -0.121 0.000 1.246 240 I CA -1.172 60.147 61.300 0.031 0.000 1.010 240 I CB 2.235 40.305 38.000 0.116 0.000 1.259 240 I HN 0.593 nan 8.210 nan 0.000 0.434 241 K N 3.001 123.332 120.400 -0.116 0.000 2.207 241 K HA 0.717 5.037 4.320 0.000 0.000 0.255 241 K C -0.991 175.604 176.600 -0.009 0.000 0.941 241 K CA -0.875 55.339 56.287 -0.123 0.000 0.825 241 K CB 2.569 34.998 32.500 -0.118 0.000 1.119 241 K HN 0.648 nan 8.250 nan 0.000 0.430 242 R N 1.746 122.261 120.500 0.025 0.000 2.508 242 R HA 0.467 4.807 4.340 0.000 0.000 0.283 242 R C -0.487 175.783 176.300 -0.050 0.000 1.120 242 R CA 0.420 56.513 56.100 -0.011 0.000 0.958 242 R CB 1.218 31.526 30.300 0.014 0.000 1.215 242 R HN 0.824 nan 8.270 nan 0.000 0.427 243 A N 2.343 125.087 122.820 -0.126 0.000 5.277 243 A HA -0.339 3.981 4.320 0.000 0.000 0.304 243 A C 0.741 178.371 177.584 0.076 0.000 1.976 243 A CA 1.499 53.488 52.037 -0.081 0.000 0.715 243 A CB -2.247 16.630 19.000 -0.206 0.000 1.275 243 A HN 1.361 nan 8.150 nan 0.000 0.367 244 S N 0.351 116.169 115.700 0.197 0.000 2.556 244 S HA 0.626 5.096 4.470 0.000 0.000 0.216 244 S C 0.562 175.391 174.600 0.383 0.000 0.970 244 S CA 1.077 59.452 58.200 0.291 0.000 0.912 244 S CB -0.209 63.228 63.200 0.395 0.000 0.790 244 S HN 2.229 nan 8.310 nan 0.000 0.504 245 A N 1.381 124.404 122.820 0.338 0.000 2.306 245 A HA 0.697 5.017 4.320 0.000 0.000 0.330 245 A C -0.765 176.945 177.584 0.210 0.000 1.146 245 A CA -0.653 51.574 52.037 0.317 0.000 0.827 245 A CB 0.556 19.687 19.000 0.219 0.000 1.178 245 A HN 0.615 nan 8.150 nan 0.000 0.490 246 H N 1.336 120.465 119.070 0.098 0.000 2.685 246 H HA 0.597 5.153 4.556 -0.000 0.000 0.307 246 H C -1.032 174.287 175.328 -0.015 0.000 1.017 246 H CA -0.487 55.587 56.048 0.043 0.000 1.237 246 H CB 0.464 30.245 29.762 0.032 0.000 1.409 246 H HN 0.543 nan 8.280 nan 0.000 0.488 247 I N 6.701 127.307 120.570 0.059 0.000 2.359 247 I HA 0.271 4.441 4.170 0.000 0.000 0.294 247 I C -0.310 175.844 176.117 0.063 0.000 0.987 247 I CA -0.628 60.669 61.300 -0.004 0.000 1.225 247 I CB 1.625 39.561 38.000 -0.107 0.000 1.366 247 I HN 0.514 nan 8.210 nan 0.000 0.466 248 I N 6.321 126.911 120.570 0.034 0.000 2.436 248 I HA 0.391 4.561 4.170 0.000 0.000 0.289 248 I C -0.708 175.402 176.117 -0.013 0.000 1.010 248 I CA -0.842 60.512 61.300 0.091 0.000 1.098 248 I CB 2.243 40.289 38.000 0.077 0.000 1.266 248 I HN 0.186 nan 8.210 nan 0.000 0.434 249 V N 7.111 126.968 119.914 -0.096 0.000 2.459 249 V HA 0.516 4.636 4.120 0.000 0.000 0.295 249 V C 0.057 176.166 176.094 0.026 0.000 1.029 249 V CA -0.480 61.723 62.300 -0.161 0.000 0.874 249 V CB 1.792 33.285 31.823 -0.551 0.000 0.985 249 V HN 0.498 nan 8.190 nan 0.000 0.438 250 L N 2.532 123.824 121.223 0.114 0.000 2.286 250 L HA 0.688 5.028 4.340 0.000 0.000 0.265 250 L C 0.115 177.120 176.870 0.225 0.000 1.012 250 L CA -0.578 54.387 54.840 0.209 0.000 0.818 250 L CB 2.110 44.290 42.059 0.202 0.000 1.337 250 L HN 0.596 nan 8.230 nan 0.000 0.438 251 S N -0.865 114.992 115.700 0.260 0.000 2.622 251 S HA 0.215 4.685 4.470 0.000 0.000 0.283 251 S C 0.675 175.356 174.600 0.135 0.000 1.197 251 S CA -0.595 57.740 58.200 0.224 0.000 1.146 251 S CB 0.937 64.353 63.200 0.360 0.000 1.007 251 S HN 0.603 nan 8.310 nan 0.000 0.478 252 S N 3.400 119.075 115.700 -0.042 0.000 2.440 252 S HA -0.083 4.387 4.470 0.000 0.000 0.238 252 S C 0.486 174.788 174.600 -0.496 0.000 1.010 252 S CA 1.326 59.336 58.200 -0.316 0.000 0.972 252 S CB -0.287 62.467 63.200 -0.743 0.000 0.774 252 S HN 0.888 nan 8.310 nan 0.000 0.501 253 Y N 0.688 121.069 120.300 0.135 0.000 2.507 253 Y HA 0.444 4.994 4.550 -0.000 0.000 0.254 253 Y C 1.290 177.253 175.900 0.106 0.000 1.171 253 Y CA -0.566 57.588 58.100 0.091 0.000 1.238 253 Y CB -0.041 38.476 38.460 0.095 0.000 1.148 253 Y HN 0.050 nan 8.280 nan 0.000 0.525 254 S N -0.070 115.735 115.700 0.175 0.000 2.690 254 S HA 0.784 5.254 4.470 0.000 0.000 0.285 254 S C 0.032 174.601 174.600 -0.052 0.000 1.135 254 S CA -0.505 57.801 58.200 0.177 0.000 1.020 254 S CB 0.613 64.021 63.200 0.347 0.000 1.159 254 S HN 0.202 nan 8.310 nan 0.000 0.534 255 A N 0.303 123.071 122.820 -0.087 0.000 2.312 255 A HA 0.634 4.954 4.320 0.000 0.000 0.326 255 A C -0.766 176.681 177.584 -0.228 0.000 1.172 255 A CA -0.433 51.431 52.037 -0.290 0.000 0.821 255 A CB 0.058 18.961 19.000 -0.161 0.000 1.166 255 A HN 0.905 nan 8.150 nan 0.000 0.493 256 Y N 0.755 121.021 120.300 -0.056 0.000 2.626 256 Y HA 0.473 5.023 4.550 0.000 0.000 0.248 256 Y C 1.002 176.909 175.900 0.013 0.000 1.147 256 Y CA -0.968 57.138 58.100 0.010 0.000 1.219 256 Y CB -0.912 37.474 38.460 -0.122 0.000 1.279 256 Y HN 0.656 nan 8.280 nan 0.000 0.541 257 G N 1.886 110.672 108.800 -0.022 0.000 2.771 257 G HA2 0.017 3.977 3.960 0.000 0.000 0.242 257 G HA3 0.017 3.977 3.960 0.000 0.000 0.242 257 G C -0.317 174.429 174.900 -0.257 0.000 1.233 257 G CA -0.639 44.407 45.100 -0.091 0.000 0.858 257 G HN 0.431 nan 8.290 nan 0.000 0.591 258 R N 0.306 120.531 120.500 -0.457 0.000 2.401 258 R HA 0.392 4.732 4.340 0.000 0.000 0.299 258 R C 1.295 177.271 176.300 -0.540 0.000 1.064 258 R CA 0.997 56.519 56.100 -0.964 0.000 1.000 258 R CB -0.084 29.889 30.300 -0.546 0.000 0.973 258 R HN 1.231 nan 8.270 nan 0.000 0.438 259 G N 2.561 111.052 108.800 -0.516 0.000 2.232 259 G HA2 -0.316 3.644 3.960 0.000 0.000 0.226 259 G HA3 -0.316 3.644 3.960 0.000 0.000 0.226 259 G C 0.238 175.139 174.900 0.001 0.000 0.996 259 G CA 0.252 45.277 45.100 -0.124 0.000 0.626 259 G HN 0.803 nan 8.290 nan 0.000 0.509 260 T N -0.310 114.242 114.554 -0.004 0.000 2.802 260 T HA 0.503 4.853 4.350 0.000 0.000 0.305 260 T C -0.736 174.056 174.700 0.154 0.000 1.053 260 T CA -0.304 61.835 62.100 0.066 0.000 1.058 260 T CB 1.606 70.492 68.868 0.030 0.000 0.988 260 T HN 0.007 nan 8.240 nan 0.000 0.539 261 P HA -0.108 nan 4.420 nan 0.000 0.215 261 P C 1.815 179.217 177.300 0.171 0.000 1.153 261 P CA 0.994 64.260 63.100 0.277 0.000 0.853 261 P CB 0.045 32.002 31.700 0.429 0.000 0.788 262 Q N -1.616 118.006 119.800 -0.297 0.000 2.050 262 Q HA -0.235 4.105 4.340 0.000 0.000 0.202 262 Q C 2.166 178.145 176.000 -0.036 0.000 0.980 262 Q CA 1.412 56.731 55.803 -0.808 0.000 0.840 262 Q CB -0.649 27.398 28.738 -1.151 0.000 0.898 262 Q HN 0.164 nan 8.270 nan 0.000 0.424 263 Y N 1.009 121.356 120.300 0.079 0.000 2.070 263 Y HA -0.256 4.294 4.550 0.000 0.000 0.280 263 Y C 2.323 178.392 175.900 0.282 0.000 1.148 263 Y CA 2.313 60.597 58.100 0.306 0.000 1.125 263 Y CB -0.701 37.931 38.460 0.287 0.000 0.975 263 Y HN 0.084 nan 8.280 nan 0.000 0.492 264 T N 0.174 115.055 114.554 0.546 0.000 2.699 264 T HA -0.295 4.055 4.350 0.000 0.000 0.268 264 T C 1.327 176.158 174.700 0.218 0.000 1.036 264 T CA 1.820 64.139 62.100 0.366 0.000 1.147 264 T CB -0.879 68.173 68.868 0.308 0.000 0.862 264 T HN 0.713 nan 8.240 nan 0.000 0.446 265 W N 1.680 123.045 121.300 0.108 0.000 2.353 265 W HA -0.103 4.557 4.660 -0.000 0.000 0.319 265 W C 1.992 178.514 176.519 0.006 0.000 1.207 265 W CA 0.756 58.166 57.345 0.108 0.000 1.291 265 W CB -0.883 28.727 29.460 0.251 0.000 1.159 265 W HN 0.155 nan 8.180 nan 0.000 0.478 266 L N 1.964 123.125 121.223 -0.102 0.000 2.043 266 L HA -0.212 4.128 4.340 0.000 0.000 0.212 266 L C 2.503 179.058 176.870 -0.525 0.000 1.075 266 L CA 2.572 57.155 54.840 -0.427 0.000 0.752 266 L CB -1.310 40.594 42.059 -0.258 0.000 0.891 266 L HN 0.116 nan 8.230 nan 0.000 0.432 267 K N -0.445 119.690 120.400 -0.442 0.000 2.009 267 K HA -0.234 4.086 4.320 0.000 0.000 0.210 267 K C 2.142 178.396 176.600 -0.577 0.000 1.049 267 K CA 2.034 57.878 56.287 -0.738 0.000 0.929 267 K CB -0.092 32.044 32.500 -0.606 0.000 0.714 267 K HN 0.353 nan 8.250 nan 0.000 0.440 268 K N 0.126 120.272 120.400 -0.423 0.000 2.148 268 K HA -0.175 4.145 4.320 0.000 0.000 0.204 268 K C 2.075 178.402 176.600 -0.455 0.000 1.050 268 K CA 1.401 57.474 56.287 -0.356 0.000 0.942 268 K CB -0.030 32.336 32.500 -0.224 0.000 0.724 268 K HN 0.146 nan 8.250 nan 0.000 0.446 269 E N 1.566 121.357 120.200 -0.683 0.000 2.077 269 E HA -0.123 4.227 4.350 0.000 0.000 0.193 269 E C 1.772 178.024 176.600 -0.579 0.000 0.989 269 E CA 1.019 57.000 56.400 -0.698 0.000 0.800 269 E CB -0.212 28.774 29.700 -1.190 0.000 0.746 269 E HN 0.177 nan 8.360 nan 0.000 0.452 270 L N 0.129 120.939 121.223 -0.687 0.000 2.127 270 L HA -0.188 4.152 4.340 0.000 0.000 0.211 270 L C 2.560 178.977 176.870 -0.754 0.000 1.089 270 L CA 1.489 55.812 54.840 -0.862 0.000 0.757 270 L CB -0.298 41.014 42.059 -1.246 0.000 0.899 270 L HN 0.137 nan 8.230 nan 0.000 0.434 271 R N -0.065 120.126 120.500 -0.514 0.000 2.148 271 R HA -0.095 4.245 4.340 0.000 0.000 0.223 271 R C 1.833 178.021 176.300 -0.186 0.000 1.088 271 R CA 0.727 56.680 56.100 -0.244 0.000 0.985 271 R CB -0.115 30.081 30.300 -0.173 0.000 0.880 271 R HN 0.367 nan 8.270 nan 0.000 0.451 272 K N 0.743 121.010 120.400 -0.222 0.000 2.525 272 K HA 0.082 4.402 4.320 0.000 0.000 0.192 272 K C 0.136 176.666 176.600 -0.117 0.000 1.029 272 K CA 0.208 56.421 56.287 -0.123 0.000 1.029 272 K CB 0.398 32.853 32.500 -0.076 0.000 0.814 272 K HN -0.050 nan 8.250 nan 0.000 0.503 273 V N 2.399 122.159 119.914 -0.256 0.000 2.555 273 V HA 0.045 4.165 4.120 0.000 0.000 0.286 273 V C 0.107 176.116 176.094 -0.142 0.000 1.044 273 V CA -0.004 62.094 62.300 -0.335 0.000 1.026 273 V CB 0.731 32.255 31.823 -0.498 0.000 0.981 273 V HN 0.118 nan 8.190 nan 0.000 0.480 274 K N 4.932 125.300 120.400 -0.053 0.000 2.507 274 K HA 0.430 4.750 4.320 0.000 0.000 0.253 274 K C 0.628 177.219 176.600 -0.015 0.000 0.969 274 K CA -0.703 55.572 56.287 -0.021 0.000 0.908 274 K CB 1.490 34.009 32.500 0.031 0.000 1.127 274 K HN 0.405 nan 8.250 nan 0.000 0.437 275 R N 0.483 120.914 120.500 -0.115 0.000 2.280 275 R HA -0.048 4.292 4.340 0.000 0.000 0.207 275 R C 1.119 177.497 176.300 0.130 0.000 1.043 275 R CA 0.782 56.798 56.100 -0.139 0.000 1.006 275 R CB -0.035 29.872 30.300 -0.655 0.000 0.885 275 R HN 0.523 nan 8.270 nan 0.000 0.467 276 S N 0.319 116.118 115.700 0.165 0.000 2.481 276 S HA -0.076 4.394 4.470 0.000 0.000 0.231 276 S C 1.730 176.441 174.600 0.185 0.000 0.996 276 S CA 0.707 59.106 58.200 0.332 0.000 0.942 276 S CB 0.201 63.549 63.200 0.246 0.000 0.768 276 S HN 0.409 nan 8.310 nan 0.000 0.520 277 E N 1.731 122.009 120.200 0.130 0.000 2.134 277 E HA 0.011 4.361 4.350 0.000 0.000 0.194 277 E C -0.104 176.565 176.600 0.115 0.000 0.937 277 E CA 0.925 57.386 56.400 0.102 0.000 0.874 277 E CB 0.474 30.231 29.700 0.095 0.000 0.853 277 E HN 0.516 nan 8.360 nan 0.000 0.471 278 T N 0.044 114.683 114.554 0.141 0.000 2.977 278 T HA 0.317 4.667 4.350 0.000 0.000 0.346 278 T C -2.102 172.704 174.700 0.177 0.000 1.140 278 T CA -1.891 60.319 62.100 0.184 0.000 1.040 278 T CB 1.538 70.542 68.868 0.228 0.000 1.046 278 T HN -0.045 nan 8.240 nan 0.000 0.494 279 P HA -0.110 nan 4.420 nan 0.000 0.215 279 P C -0.094 177.183 177.300 -0.039 0.000 1.153 279 P CA 0.847 63.994 63.100 0.078 0.000 0.853 279 P CB 0.008 31.674 31.700 -0.058 0.000 0.788 280 W N 0.788 122.225 121.300 0.228 0.000 2.335 280 W HA 0.409 5.069 4.660 -0.000 0.000 0.306 280 W C 0.183 176.774 176.519 0.121 0.000 1.216 280 W CA -0.733 56.739 57.345 0.211 0.000 1.237 280 W CB 0.370 29.997 29.460 0.277 0.000 1.243 280 W HN -0.145 nan 8.180 nan 0.000 0.493 281 L N 6.483 127.879 121.223 0.288 0.000 2.294 281 L HA 0.603 4.943 4.340 0.000 0.000 0.283 281 L C -0.879 176.003 176.870 0.020 0.000 1.015 281 L CA -0.696 54.209 54.840 0.108 0.000 0.831 281 L CB 0.242 42.303 42.059 0.003 0.000 1.217 281 L HN 0.328 nan 8.230 nan 0.000 0.420 282 I N 5.162 125.703 120.570 -0.048 0.000 2.530 282 I HA 0.603 4.773 4.170 0.000 0.000 0.297 282 I C -0.757 175.249 176.117 -0.185 0.000 1.011 282 I CA -0.979 60.214 61.300 -0.179 0.000 1.107 282 I CB 2.132 39.995 38.000 -0.229 0.000 1.285 282 I HN 0.248 nan 8.210 nan 0.000 0.436 283 V N 6.253 126.014 119.914 -0.254 0.000 2.823 283 V HA 0.540 4.660 4.120 0.000 0.000 0.312 283 V C -0.372 175.642 176.094 -0.133 0.000 1.072 283 V CA -0.605 61.553 62.300 -0.236 0.000 0.937 283 V CB 2.421 33.972 31.823 -0.453 0.000 1.013 283 V HN 0.457 nan 8.190 nan 0.000 0.430 284 L N 5.303 126.489 121.223 -0.061 0.000 2.354 284 L HA 0.866 5.206 4.340 0.000 0.000 0.269 284 L C -0.530 176.367 176.870 0.046 0.000 1.005 284 L CA -0.572 54.276 54.840 0.014 0.000 0.819 284 L CB 1.939 44.006 42.059 0.012 0.000 1.311 284 L HN 0.796 nan 8.230 nan 0.000 0.423 285 M N -1.061 118.589 119.600 0.083 0.000 2.694 285 M HA 0.342 4.822 4.480 0.000 0.000 0.276 285 M C -0.540 175.837 176.300 0.130 0.000 1.167 285 M CA -0.759 54.604 55.300 0.106 0.000 0.849 285 M CB 2.253 34.903 32.600 0.084 0.000 1.705 285 M HN 0.466 nan 8.290 nan 0.000 0.504 286 H N 0.930 120.019 119.070 0.031 0.000 2.306 286 H HA 0.343 4.899 4.556 -0.000 0.000 0.307 286 H C 0.221 175.544 175.328 -0.008 0.000 1.061 286 H CA 2.145 58.221 56.048 0.047 0.000 1.359 286 H CB 0.382 30.209 29.762 0.108 0.000 1.407 286 H HN 0.671 nan 8.280 nan 0.000 0.517 287 S N 3.050 118.650 115.700 -0.167 0.000 2.448 287 S HA 0.186 4.656 4.470 0.000 0.000 0.279 287 S C -2.544 171.982 174.600 -0.123 0.000 1.195 287 S CA -1.552 56.500 58.200 -0.246 0.000 1.051 287 S CB 0.530 63.536 63.200 -0.324 0.000 0.948 287 S HN 0.300 nan 8.310 nan 0.000 0.493 288 P HA 0.086 nan 4.420 nan 0.000 0.271 288 P C 0.583 177.830 177.300 -0.088 0.000 1.220 288 P CA -0.226 62.864 63.100 -0.017 0.000 0.768 288 P CB 0.696 32.407 31.700 0.018 0.000 0.848 289 L N 2.216 123.381 121.223 -0.097 0.000 2.179 289 L HA -0.010 4.330 4.340 0.000 0.000 0.208 289 L C 0.540 177.016 176.870 -0.656 0.000 1.096 289 L CA 1.355 55.995 54.840 -0.333 0.000 0.779 289 L CB -0.397 41.508 42.059 -0.258 0.000 0.922 289 L HN 0.357 nan 8.230 nan 0.000 0.443 290 Y N 0.638 120.725 120.300 -0.355 0.000 2.345 290 Y HA 0.383 4.933 4.550 0.000 0.000 0.331 290 Y C -0.071 175.787 175.900 -0.071 0.000 0.959 290 Y CA -0.851 57.030 58.100 -0.365 0.000 1.204 290 Y CB 1.133 39.264 38.460 -0.549 0.000 1.135 290 Y HN -0.011 nan 8.280 nan 0.000 0.477 291 N N 0.916 119.703 118.700 0.146 0.000 2.493 291 N HA 0.111 4.851 4.740 0.000 0.000 0.279 291 N C -0.864 174.928 175.510 0.470 0.000 1.082 291 N CA -0.230 52.995 53.050 0.291 0.000 0.963 291 N CB 1.626 40.228 38.487 0.193 0.000 1.627 291 N HN 0.504 nan 8.380 nan 0.000 0.499 292 S N 1.779 117.748 115.700 0.448 0.000 2.574 292 S HA 0.247 4.717 4.470 0.000 0.000 0.242 292 S C -0.453 174.198 174.600 0.084 0.000 0.982 292 S CA -0.400 57.966 58.200 0.276 0.000 0.977 292 S CB -0.485 62.747 63.200 0.052 0.000 0.814 292 S HN 0.462 nan 8.310 nan 0.000 0.464 293 Y N 1.901 122.277 120.300 0.126 0.000 2.403 293 Y HA 0.469 5.019 4.550 -0.000 0.000 0.323 293 Y C 1.621 177.565 175.900 0.073 0.000 1.226 293 Y CA -1.140 56.994 58.100 0.056 0.000 1.235 293 Y CB 0.667 39.172 38.460 0.075 0.000 1.248 293 Y HN 0.056 nan 8.280 nan 0.000 0.489 294 N N -0.452 118.347 118.700 0.165 0.000 2.171 294 N HA -0.177 4.563 4.740 0.000 0.000 0.184 294 N C 0.291 175.936 175.510 0.224 0.000 1.021 294 N CA 0.702 53.811 53.050 0.099 0.000 0.854 294 N CB -0.203 38.293 38.487 0.015 0.000 0.994 294 N HN 0.619 nan 8.380 nan 0.000 0.426 295 H N 1.515 120.624 119.070 0.065 0.000 3.046 295 H HA -0.076 4.480 4.556 -0.000 0.000 0.303 295 H C 0.039 175.344 175.328 -0.039 0.000 1.002 295 H CA 0.316 56.300 56.048 -0.107 0.000 1.460 295 H CB 0.025 29.662 29.762 -0.209 0.000 1.493 295 H HN 0.315 nan 8.280 nan 0.000 0.559 296 H N 2.586 121.589 119.070 -0.112 0.000 2.862 296 H HA -0.253 4.303 4.556 -0.000 0.000 0.290 296 H C -0.355 174.994 175.328 0.035 0.000 1.211 296 H CA 0.839 56.813 56.048 -0.123 0.000 1.140 296 H CB -2.192 27.379 29.762 -0.319 0.000 1.341 296 H HN 0.466 nan 8.280 nan 0.000 0.392 297 F N 1.618 121.613 119.950 0.076 0.000 2.543 297 F HA 0.246 4.773 4.527 0.000 0.000 0.375 297 F C 1.413 177.230 175.800 0.029 0.000 1.075 297 F CA 0.642 58.679 58.000 0.061 0.000 1.225 297 F CB 0.261 39.294 39.000 0.055 0.000 1.099 297 F HN 0.309 nan 8.300 nan 0.000 0.561 298 M N 3.435 122.557 119.600 -0.797 0.000 2.921 298 M HA -0.296 4.184 4.480 0.000 0.000 0.206 298 M C 0.930 177.030 176.300 -0.332 0.000 0.574 298 M CA 1.067 55.956 55.300 -0.685 0.000 0.746 298 M CB -1.437 30.649 32.600 -0.855 0.000 2.693 298 M HN 0.736 nan 8.290 nan 0.000 0.439 299 E N -0.104 119.983 120.200 -0.189 0.000 2.216 299 E HA -0.002 4.348 4.350 0.000 0.000 0.192 299 E C 1.976 178.475 176.600 -0.167 0.000 0.988 299 E CA 0.985 57.322 56.400 -0.106 0.000 0.834 299 E CB 0.037 29.741 29.700 0.007 0.000 0.772 299 E HN 0.748 nan 8.360 nan 0.000 0.479 300 G N 1.061 109.729 108.800 -0.219 0.000 2.776 300 G HA2 -0.181 3.779 3.960 0.000 0.000 0.209 300 G HA3 -0.181 3.779 3.960 0.000 0.000 0.209 300 G C 1.172 175.871 174.900 -0.336 0.000 1.145 300 G CA 0.045 44.984 45.100 -0.268 0.000 0.791 300 G HN 0.047 nan 8.290 nan 0.000 0.530 301 E N 1.539 121.542 120.200 -0.329 0.000 2.021 301 E HA -0.201 4.149 4.350 0.000 0.000 0.200 301 E C 2.936 179.347 176.600 -0.314 0.000 1.015 301 E CA 1.276 57.473 56.400 -0.338 0.000 0.824 301 E CB -0.864 28.658 29.700 -0.297 0.000 0.762 301 E HN 0.310 nan 8.360 nan 0.000 0.454 302 A N 1.467 124.140 122.820 -0.244 0.000 1.869 302 A HA -0.272 4.048 4.320 0.000 0.000 0.218 302 A C 2.342 179.671 177.584 -0.425 0.000 1.203 302 A CA 2.655 54.564 52.037 -0.213 0.000 0.638 302 A CB -0.803 18.168 19.000 -0.049 0.000 0.831 302 A HN 0.345 nan 8.150 nan 0.000 0.450 303 M N -1.224 118.005 119.600 -0.618 0.000 2.159 303 M HA -0.170 4.310 4.480 0.000 0.000 0.263 303 M C 2.278 178.110 176.300 -0.781 0.000 1.063 303 M CA 1.971 56.633 55.300 -1.063 0.000 1.110 303 M CB -0.155 31.875 32.600 -0.949 0.000 1.374 303 M HN 0.483 nan 8.290 nan 0.000 0.411 304 R N -0.374 119.811 120.500 -0.526 0.000 2.083 304 R HA -0.180 4.160 4.340 0.000 0.000 0.237 304 R C 2.086 178.117 176.300 -0.448 0.000 1.137 304 R CA 2.248 58.081 56.100 -0.445 0.000 0.951 304 R CB -0.724 29.305 30.300 -0.451 0.000 0.851 304 R HN 0.619 nan 8.270 nan 0.000 0.434 305 T N -1.846 112.462 114.554 -0.409 0.000 3.025 305 T HA -0.089 4.261 4.350 0.000 0.000 0.270 305 T C 1.638 176.098 174.700 -0.400 0.000 1.126 305 T CA 1.337 63.241 62.100 -0.327 0.000 1.105 305 T CB 0.015 68.740 68.868 -0.238 0.000 0.884 305 T HN 0.215 nan 8.240 nan 0.000 0.522 306 K N -1.396 118.627 120.400 -0.628 0.000 2.365 306 K HA 0.364 4.684 4.320 0.000 0.000 0.195 306 K C 0.651 176.620 176.600 -1.051 0.000 1.079 306 K CA 0.118 55.911 56.287 -0.822 0.000 0.979 306 K CB 0.457 32.353 32.500 -1.008 0.000 0.929 306 K HN 0.312 nan 8.250 nan 0.000 0.523 307 F N 0.269 119.675 119.950 -0.908 0.000 2.746 307 F HA 0.278 4.805 4.527 0.000 0.000 0.313 307 F C 1.650 176.662 175.800 -1.313 0.000 1.095 307 F CA -0.495 56.728 58.000 -1.294 0.000 1.224 307 F CB 0.023 38.304 39.000 -1.199 0.000 1.060 307 F HN 0.022 nan 8.300 nan 0.000 0.584 308 E N 1.294 121.108 120.200 -0.644 0.000 2.049 308 E HA -0.247 4.103 4.350 0.000 0.000 0.198 308 E C 2.401 178.916 176.600 -0.142 0.000 1.007 308 E CA 1.732 57.937 56.400 -0.326 0.000 0.809 308 E CB -0.032 29.604 29.700 -0.106 0.000 0.749 308 E HN 0.233 nan 8.360 nan 0.000 0.450 309 A N 0.500 123.253 122.820 -0.113 0.000 1.948 309 A HA -0.207 4.113 4.320 0.000 0.000 0.220 309 A C 1.803 179.538 177.584 0.250 0.000 1.177 309 A CA 1.629 53.708 52.037 0.071 0.000 0.636 309 A CB -1.095 17.960 19.000 0.092 0.000 0.815 309 A HN 0.519 nan 8.150 nan 0.000 0.449 310 W N -0.700 120.575 121.300 -0.041 0.000 2.355 310 W HA -0.077 4.583 4.660 -0.000 0.000 0.309 310 W C 2.057 178.761 176.519 0.308 0.000 1.206 310 W CA 0.574 57.983 57.345 0.107 0.000 1.284 310 W CB -1.590 27.848 29.460 -0.037 0.000 1.145 310 W HN 0.362 nan 8.180 nan 0.000 0.502 311 F N 0.115 120.266 119.950 0.335 0.000 2.095 311 F HA -0.200 4.327 4.527 0.000 0.000 0.298 311 F C 2.357 178.257 175.800 0.167 0.000 1.104 311 F CA 0.867 58.984 58.000 0.196 0.000 1.232 311 F CB -1.775 37.300 39.000 0.124 0.000 0.987 311 F HN -0.293 nan 8.300 nan 0.000 0.475 312 V N 0.280 120.398 119.914 0.340 0.000 2.295 312 V HA -0.291 3.829 4.120 0.000 0.000 0.246 312 V C 2.458 178.630 176.094 0.130 0.000 1.049 312 V CA 2.099 64.517 62.300 0.197 0.000 1.024 312 V CB -0.798 31.116 31.823 0.151 0.000 0.648 312 V HN 0.285 nan 8.190 nan 0.000 0.447 313 K N -0.538 119.938 120.400 0.127 0.000 2.113 313 K HA -0.219 4.101 4.320 0.000 0.000 0.208 313 K C 1.758 178.228 176.600 -0.217 0.000 1.047 313 K CA 2.032 58.284 56.287 -0.058 0.000 0.928 313 K CB -0.227 32.217 32.500 -0.093 0.000 0.716 313 K HN 0.565 nan 8.250 nan 0.000 0.446 314 Y N 0.406 120.739 120.300 0.055 0.000 2.468 314 Y HA 0.212 4.762 4.550 -0.000 0.000 0.268 314 Y C -0.285 175.618 175.900 0.004 0.000 1.177 314 Y CA -0.123 57.979 58.100 0.003 0.000 1.265 314 Y CB 0.502 38.949 38.460 -0.020 0.000 1.103 314 Y HN -0.031 nan 8.280 nan 0.000 0.522 315 K N 0.038 120.515 120.400 0.130 0.000 3.150 315 K HA -0.165 4.155 4.320 0.000 0.000 0.267 315 K C -0.220 176.427 176.600 0.077 0.000 1.028 315 K CA 0.570 56.909 56.287 0.086 0.000 0.753 315 K CB -1.828 30.706 32.500 0.057 0.000 1.288 315 K HN 0.219 nan 8.250 nan 0.000 0.473 316 V N -1.363 118.589 119.914 0.064 0.000 2.655 316 V HA 0.008 4.128 4.120 0.000 0.000 0.300 316 V C 1.388 177.463 176.094 -0.033 0.000 1.044 316 V CA 0.095 62.377 62.300 -0.029 0.000 1.095 316 V CB 1.257 32.971 31.823 -0.182 0.000 0.952 316 V HN 0.303 nan 8.190 nan 0.000 0.485 317 D N 3.216 123.637 120.400 0.035 0.000 2.078 317 D HA -0.023 4.617 4.640 0.000 0.000 0.193 317 D C 0.643 176.949 176.300 0.011 0.000 0.990 317 D CA 2.139 56.230 54.000 0.152 0.000 0.827 317 D CB 0.227 41.282 40.800 0.425 0.000 0.975 317 D HN 0.629 nan 8.370 nan 0.000 0.451 318 V N -0.363 119.397 119.914 -0.257 0.000 3.040 318 V HA 0.546 4.666 4.120 0.000 0.000 0.312 318 V C -0.252 175.394 176.094 -0.746 0.000 1.115 318 V CA -0.960 60.976 62.300 -0.607 0.000 0.998 318 V CB 2.802 33.916 31.823 -1.182 0.000 1.042 318 V HN -0.213 nan 8.190 nan 0.000 0.433 319 V N 2.324 121.741 119.914 -0.829 0.000 2.462 319 V HA 0.473 4.593 4.120 0.000 0.000 0.288 319 V C -1.105 174.710 176.094 -0.465 0.000 1.020 319 V CA -0.162 61.789 62.300 -0.582 0.000 0.857 319 V CB 1.162 32.700 31.823 -0.475 0.000 1.013 319 V HN 0.688 nan 8.190 nan 0.000 0.431 320 F N 3.257 123.087 119.950 -0.200 0.000 2.396 320 F HA 0.816 5.343 4.527 -0.000 0.000 0.343 320 F C 0.684 176.444 175.800 -0.065 0.000 1.104 320 F CA -0.083 57.837 58.000 -0.134 0.000 1.161 320 F CB 1.533 40.432 39.000 -0.169 0.000 1.146 320 F HN 0.558 nan 8.300 nan 0.000 0.522 321 A N 1.327 124.249 122.820 0.170 0.000 2.564 321 A HA 0.919 5.239 4.320 0.000 0.000 0.288 321 A C -0.308 177.308 177.584 0.054 0.000 1.164 321 A CA -0.073 52.014 52.037 0.083 0.000 0.712 321 A CB 1.208 20.238 19.000 0.049 0.000 1.303 321 A HN 0.867 nan 8.150 nan 0.000 0.418 322 G N -2.101 106.675 108.800 -0.040 0.000 3.377 322 G HA2 0.482 4.442 3.960 0.000 0.000 0.182 322 G HA3 0.482 4.442 3.960 0.000 0.000 0.182 322 G C 0.380 175.201 174.900 -0.131 0.000 1.166 322 G CA 1.194 46.278 45.100 -0.027 0.000 0.771 322 G HN 1.850 nan 8.290 nan 0.000 0.701 323 H N -2.334 116.509 119.070 -0.377 0.000 4.912 323 H HA -0.215 4.341 4.556 -0.000 0.000 0.078 323 H C 0.358 175.630 175.328 -0.094 0.000 0.572 323 H CA 1.616 57.459 56.048 -0.341 0.000 1.083 323 H CB -1.146 28.231 29.762 -0.641 0.000 0.482 323 H HN 0.386 nan 8.280 nan 0.000 0.736 324 V N 2.305 122.166 119.914 -0.089 0.000 2.383 324 V HA 0.192 4.312 4.120 0.000 0.000 0.275 324 V C 0.386 176.438 176.094 -0.071 0.000 1.036 324 V CA 0.027 62.227 62.300 -0.167 0.000 0.889 324 V CB 1.025 32.728 31.823 -0.201 0.000 0.985 324 V HN 0.460 nan 8.190 nan 0.000 0.459 325 H N 4.242 123.333 119.070 0.035 0.000 3.460 325 H HA 0.559 5.115 4.556 0.000 0.000 0.238 325 H C 0.490 175.767 175.328 -0.085 0.000 1.752 325 H CA 0.376 56.444 56.048 0.033 0.000 1.503 325 H CB 0.142 29.944 29.762 0.067 0.000 1.830 325 H HN 0.851 nan 8.280 nan 0.000 0.614 326 A N 1.288 124.099 122.820 -0.016 0.000 2.410 326 A HA 0.364 4.684 4.320 0.000 0.000 0.300 326 A C -2.254 175.339 177.584 0.015 0.000 1.077 326 A CA -0.838 51.156 52.037 -0.071 0.000 0.610 326 A CB 0.848 19.604 19.000 -0.408 0.000 1.371 326 A HN 0.330 nan 8.150 nan 0.000 0.510 327 Y N 0.605 120.844 120.300 -0.102 0.000 2.468 327 Y HA 0.752 5.302 4.550 0.000 0.000 0.342 327 Y C -0.291 175.581 175.900 -0.046 0.000 1.021 327 Y CA -0.312 57.651 58.100 -0.228 0.000 1.079 327 Y CB 1.795 39.737 38.460 -0.862 0.000 1.226 327 Y HN 1.010 nan 8.280 nan 0.000 0.460 328 E N 4.533 124.287 120.200 -0.744 0.000 2.378 328 E HA 0.418 4.768 4.350 0.000 0.000 0.283 328 E C -2.064 174.185 176.600 -0.584 0.000 0.979 328 E CA -0.876 55.245 56.400 -0.464 0.000 0.795 328 E CB 1.551 31.275 29.700 0.041 0.000 1.221 328 E HN 0.793 nan 8.360 nan 0.000 0.428 329 R N 2.188 122.479 120.500 -0.347 0.000 2.744 329 R HA 0.640 4.980 4.340 0.000 0.000 0.279 329 R C -1.213 175.068 176.300 -0.032 0.000 0.977 329 R CA -0.452 55.529 56.100 -0.198 0.000 0.906 329 R CB 2.132 32.331 30.300 -0.167 0.000 1.197 329 R HN 0.569 nan 8.270 nan 0.000 0.463 330 S N 0.764 116.466 115.700 0.002 0.000 2.798 330 S HA 0.445 4.915 4.470 0.000 0.000 0.312 330 S C -1.086 173.517 174.600 0.004 0.000 1.122 330 S CA -0.872 57.354 58.200 0.043 0.000 0.949 330 S CB 1.437 64.686 63.200 0.082 0.000 1.235 330 S HN 0.494 nan 8.310 nan 0.000 0.552 331 E N 1.373 121.578 120.200 0.008 0.000 2.248 331 E HA 0.282 4.632 4.350 0.000 0.000 0.272 331 E C -0.475 176.108 176.600 -0.028 0.000 1.008 331 E CA -0.474 55.917 56.400 -0.014 0.000 0.856 331 E CB 0.678 30.379 29.700 0.002 0.000 1.120 331 E HN 0.360 nan 8.360 nan 0.000 0.397 332 R N 0.812 121.294 120.500 -0.030 0.000 2.404 332 R HA 0.227 4.567 4.340 0.000 0.000 0.315 332 R C -0.401 175.888 176.300 -0.018 0.000 1.032 332 R CA 0.076 56.166 56.100 -0.017 0.000 0.992 332 R CB 0.156 30.449 30.300 -0.011 0.000 0.959 332 R HN 0.124 nan 8.270 nan 0.000 0.428 333 V N 1.654 121.547 119.914 -0.035 0.000 3.087 333 V HA 0.382 4.502 4.120 0.000 0.000 0.306 333 V C -0.501 175.563 176.094 -0.049 0.000 1.187 333 V CA -0.697 61.552 62.300 -0.085 0.000 0.999 333 V CB 2.476 34.157 31.823 -0.237 0.000 1.049 333 V HN 0.911 nan 8.190 nan 0.000 0.431 334 S N 2.037 117.741 115.700 0.008 0.000 2.667 334 S HA 0.714 5.184 4.470 0.000 0.000 0.292 334 S C -0.812 173.841 174.600 0.089 0.000 1.126 334 S CA -0.536 57.717 58.200 0.088 0.000 0.881 334 S CB 2.259 65.510 63.200 0.085 0.000 1.132 334 S HN 0.809 nan 8.310 nan 0.000 0.492 335 N N 0.928 119.689 118.700 0.103 0.000 2.639 335 N HA 0.211 4.951 4.740 0.000 0.000 0.265 335 N C -0.372 175.155 175.510 0.028 0.000 1.689 335 N CA -0.327 52.756 53.050 0.055 0.000 0.813 335 N CB -0.037 38.469 38.487 0.031 0.000 1.353 335 N HN 0.786 nan 8.380 nan 0.000 0.510 336 I N -2.166 118.431 120.570 0.044 0.000 3.637 336 I HA 0.578 4.748 4.170 0.000 0.000 0.342 336 I C 0.536 176.683 176.117 0.049 0.000 1.545 336 I CA -0.382 60.940 61.300 0.037 0.000 1.126 336 I CB 0.592 38.614 38.000 0.037 0.000 1.375 336 I HN 0.098 nan 8.210 nan 0.000 0.467 337 A N 0.174 123.036 122.820 0.070 0.000 2.469 337 A HA 0.213 4.533 4.320 0.000 0.000 0.245 337 A C 0.456 178.101 177.584 0.102 0.000 1.221 337 A CA -0.250 51.828 52.037 0.068 0.000 0.946 337 A CB -0.074 18.959 19.000 0.055 0.000 1.049 337 A HN 0.505 nan 8.150 nan 0.000 0.529 338 Y N 1.790 122.075 120.300 -0.026 0.000 2.610 338 Y HA 0.251 4.801 4.550 -0.000 0.000 0.332 338 Y C 0.411 176.293 175.900 -0.030 0.000 1.201 338 Y CA 0.399 58.481 58.100 -0.030 0.000 1.465 338 Y CB 0.738 39.172 38.460 -0.043 0.000 1.283 338 Y HN 0.015 nan 8.280 nan 0.000 0.563 339 K N 7.788 127.824 120.400 -0.608 0.000 2.860 339 K HA 0.196 4.516 4.320 0.000 0.000 0.204 339 K C 0.292 176.465 176.600 -0.713 0.000 1.127 339 K CA 0.088 56.081 56.287 -0.489 0.000 1.050 339 K CB 0.289 32.644 32.500 -0.242 0.000 0.745 339 K HN 0.813 nan 8.250 nan 0.000 0.459 340 I N -1.112 118.516 120.570 -1.570 0.000 4.724 340 I HA -0.417 3.753 4.170 0.000 0.000 0.043 340 I C 1.733 177.587 176.117 -0.439 0.000 0.628 340 I CA 2.815 63.544 61.300 -0.951 0.000 0.705 340 I CB -2.366 35.426 38.000 -0.347 0.000 0.661 340 I HN 0.307 nan 8.210 nan 0.000 0.155 341 T N -0.709 113.674 114.554 -0.285 0.000 3.057 341 T HA 0.038 4.388 4.350 0.000 0.000 0.254 341 T C 1.053 175.702 174.700 -0.084 0.000 1.094 341 T CA 0.935 62.962 62.100 -0.121 0.000 1.088 341 T CB -0.291 68.524 68.868 -0.088 0.000 0.934 341 T HN 0.587 nan 8.240 nan 0.000 0.497 342 D N 1.836 122.158 120.400 -0.130 0.000 2.378 342 D HA 0.112 4.752 4.640 0.000 0.000 0.227 342 D C 1.765 178.077 176.300 0.020 0.000 1.012 342 D CA 0.619 54.588 54.000 -0.053 0.000 0.905 342 D CB -1.088 39.674 40.800 -0.064 0.000 0.895 342 D HN 0.555 nan 8.370 nan 0.000 0.532 343 G N 0.576 109.425 108.800 0.083 0.000 2.200 343 G HA2 -0.322 3.638 3.960 0.000 0.000 0.268 343 G HA3 -0.322 3.638 3.960 0.000 0.000 0.268 343 G C 0.465 175.456 174.900 0.151 0.000 0.986 343 G CA 0.508 45.693 45.100 0.143 0.000 0.677 343 G HN 0.483 nan 8.290 nan 0.000 0.532 344 L N 1.159 122.489 121.223 0.177 0.000 2.583 344 L HA 0.298 4.638 4.340 0.000 0.000 0.239 344 L C 1.388 178.362 176.870 0.172 0.000 1.347 344 L CA -0.113 54.811 54.840 0.140 0.000 1.246 344 L CB -0.105 42.015 42.059 0.100 0.000 1.496 344 L HN 0.523 nan 8.230 nan 0.000 0.413 345 C N -2.322 117.036 119.300 0.098 0.000 2.641 345 C HA 0.536 4.996 4.460 0.000 0.000 0.294 345 C C 0.440 175.402 174.990 -0.047 0.000 1.496 345 C CA -0.526 58.458 59.018 -0.056 0.000 1.672 345 C CB -1.035 26.534 27.740 -0.284 0.000 2.763 345 C HN 0.461 nan 8.230 nan 0.000 0.545 346 T N 2.693 117.252 114.554 0.008 0.000 2.928 346 T HA 0.454 4.804 4.350 0.000 0.000 0.296 346 T C -2.946 171.784 174.700 0.050 0.000 1.000 346 T CA -0.506 61.612 62.100 0.031 0.000 0.989 346 T CB 1.796 70.689 68.868 0.042 0.000 1.005 346 T HN 0.108 nan 8.240 nan 0.000 0.442 347 P HA 0.155 nan 4.420 nan 0.000 0.260 347 P C -0.496 176.849 177.300 0.075 0.000 1.185 347 P CA -0.226 62.925 63.100 0.085 0.000 0.763 347 P CB 0.175 31.956 31.700 0.135 0.000 0.776 348 V N 0.849 120.791 119.914 0.048 0.000 2.715 348 V HA 0.505 4.625 4.120 0.000 0.000 0.310 348 V C 0.149 176.257 176.094 0.023 0.000 1.054 348 V CA -1.519 60.803 62.300 0.037 0.000 0.928 348 V CB 1.850 33.693 31.823 0.032 0.000 1.007 348 V HN 0.298 nan 8.190 nan 0.000 0.437 349 K N 1.953 122.365 120.400 0.020 0.000 2.489 349 K HA 0.161 4.481 4.320 0.000 0.000 0.278 349 K C -0.708 175.898 176.600 0.011 0.000 1.000 349 K CA 0.355 56.648 56.287 0.010 0.000 1.012 349 K CB 0.322 32.828 32.500 0.009 0.000 0.903 349 K HN 1.001 nan 8.250 nan 0.000 0.485 350 D N 2.956 123.362 120.400 0.010 0.000 2.890 350 D HA 0.078 4.718 4.640 0.000 0.000 0.233 350 D C -0.311 175.997 176.300 0.013 0.000 1.306 350 D CA -0.342 53.668 54.000 0.016 0.000 0.929 350 D CB 1.564 42.382 40.800 0.030 0.000 1.512 350 D HN 0.510 nan 8.370 nan 0.000 0.568 351 Q N 1.397 121.201 119.800 0.006 0.000 2.322 351 Q HA 0.132 4.472 4.340 0.000 0.000 0.203 351 Q C 0.632 176.638 176.000 0.010 0.000 0.923 351 Q CA 0.215 56.020 55.803 0.005 0.000 0.949 351 Q CB 0.652 29.385 28.738 -0.008 0.000 1.039 351 Q HN 0.260 nan 8.270 nan 0.000 0.496 352 S N -0.287 115.424 115.700 0.018 0.000 2.512 352 S HA 0.244 4.714 4.470 0.000 0.000 0.216 352 S C 0.680 175.309 174.600 0.048 0.000 1.006 352 S CA -0.135 58.080 58.200 0.025 0.000 0.915 352 S CB 0.571 63.782 63.200 0.018 0.000 0.824 352 S HN 0.362 nan 8.310 nan 0.000 0.497 353 A N 3.389 126.241 122.820 0.053 0.000 2.351 353 A HA 0.597 4.917 4.320 0.000 0.000 0.257 353 A C -2.381 175.209 177.584 0.010 0.000 1.087 353 A CA -1.388 50.693 52.037 0.073 0.000 0.798 353 A CB 0.040 19.105 19.000 0.108 0.000 1.033 353 A HN 0.142 nan 8.150 nan 0.000 0.488 354 P HA 0.335 nan 4.420 nan 0.000 0.279 354 P C -0.756 176.374 177.300 -0.283 0.000 1.276 354 P CA -0.347 62.624 63.100 -0.214 0.000 0.801 354 P CB 0.826 32.262 31.700 -0.440 0.000 1.127 355 V N 1.224 121.015 119.914 -0.204 0.000 2.432 355 V HA 0.142 4.262 4.120 0.000 0.000 0.275 355 V C -0.269 175.653 176.094 -0.287 0.000 1.043 355 V CA -0.161 62.063 62.300 -0.127 0.000 0.925 355 V CB -0.388 31.456 31.823 0.035 0.000 0.985 355 V HN 0.342 nan 8.190 nan 0.000 0.466 356 Y N 5.197 125.420 120.300 -0.128 0.000 2.404 356 Y HA 0.582 5.132 4.550 0.000 0.000 0.344 356 Y C 0.299 176.124 175.900 -0.125 0.000 0.970 356 Y CA -0.394 57.639 58.100 -0.112 0.000 1.180 356 Y CB 0.845 39.319 38.460 0.023 0.000 1.138 356 Y HN 0.441 nan 8.280 nan 0.000 0.510 357 I N 2.557 123.071 120.570 -0.093 0.000 2.648 357 I HA 0.460 4.630 4.170 0.000 0.000 0.304 357 I C -0.156 175.996 176.117 0.058 0.000 1.009 357 I CA -0.783 60.473 61.300 -0.073 0.000 1.114 357 I CB 2.308 40.209 38.000 -0.166 0.000 1.293 357 I HN 0.549 nan 8.210 nan 0.000 0.449 358 T N 5.179 119.768 114.554 0.058 0.000 2.890 358 T HA 0.494 4.844 4.350 0.000 0.000 0.295 358 T C -0.395 174.411 174.700 0.178 0.000 0.993 358 T CA -0.609 61.551 62.100 0.101 0.000 0.979 358 T CB 0.751 69.646 68.868 0.044 0.000 0.967 358 T HN 0.428 nan 8.240 nan 0.000 0.441 359 I N 1.628 122.328 120.570 0.217 0.000 3.064 359 I HA 0.450 4.620 4.170 0.000 0.000 0.340 359 I C 0.831 177.064 176.117 0.192 0.000 1.405 359 I CA -0.742 60.713 61.300 0.259 0.000 0.912 359 I CB -0.215 37.949 38.000 0.273 0.000 1.993 359 I HN 0.821 nan 8.210 nan 0.000 0.547 360 G N 2.250 111.158 108.800 0.179 0.000 3.424 360 G HA2 0.022 3.982 3.960 0.000 0.000 0.263 360 G HA3 0.022 3.982 3.960 0.000 0.000 0.263 360 G C 0.349 175.434 174.900 0.309 0.000 1.310 360 G CA -0.027 45.211 45.100 0.229 0.000 1.089 360 G HN 0.635 nan 8.290 nan 0.000 0.534 361 D N -0.551 120.034 120.400 0.307 0.000 2.525 361 D HA 0.260 4.900 4.640 0.000 0.000 0.229 361 D C 1.556 178.134 176.300 0.463 0.000 1.202 361 D CA -0.042 54.190 54.000 0.387 0.000 0.828 361 D CB 0.486 41.512 40.800 0.377 0.000 1.008 361 D HN 0.089 nan 8.370 nan 0.000 0.493 362 A N -0.076 122.938 122.820 0.322 0.000 2.167 362 A HA 0.492 4.812 4.320 0.000 0.000 0.214 362 A C 1.792 179.454 177.584 0.130 0.000 1.151 362 A CA 1.020 53.209 52.037 0.253 0.000 0.735 362 A CB -0.063 19.065 19.000 0.214 0.000 0.802 362 A HN 0.535 nan 8.150 nan 0.000 0.467 363 G N -0.765 108.073 108.800 0.064 0.000 3.675 363 G HA2 -0.145 3.815 3.960 0.000 0.000 0.206 363 G HA3 -0.145 3.815 3.960 0.000 0.000 0.206 363 G C 0.421 175.113 174.900 -0.347 0.000 1.086 363 G CA 0.471 45.363 45.100 -0.347 0.000 0.894 363 G HN 1.056 nan 8.290 nan 0.000 0.412 364 N N 0.502 119.036 118.700 -0.277 0.000 1.177 364 N HA -0.365 4.375 4.740 0.000 0.000 0.103 364 N C 0.983 176.158 175.510 -0.558 0.000 0.767 364 N CA 2.169 54.817 53.050 -0.670 0.000 0.829 364 N CB -1.495 36.306 38.487 -1.143 0.000 0.988 364 N HN 1.256 nan 8.380 nan 0.000 0.668 365 Y N -0.502 119.423 120.300 -0.625 0.000 2.676 365 Y HA 0.584 5.134 4.550 0.000 0.000 0.331 365 Y C 1.623 177.418 175.900 -0.175 0.000 1.128 365 Y CA -0.462 57.429 58.100 -0.349 0.000 1.360 365 Y CB -0.672 37.593 38.460 -0.325 0.000 1.176 365 Y HN 0.954 nan 8.280 nan 0.000 0.518 366 G N -0.064 108.564 108.800 -0.288 0.000 2.171 366 G HA2 -0.189 3.771 3.960 0.000 0.000 0.238 366 G HA3 -0.189 3.771 3.960 0.000 0.000 0.238 366 G C -0.686 174.253 174.900 0.065 0.000 1.039 366 G CA 0.037 45.049 45.100 -0.147 0.000 0.759 366 G HN 0.420 nan 8.290 nan 0.000 0.501 367 V N 1.282 121.187 119.914 -0.015 0.000 2.709 367 V HA 0.673 4.793 4.120 0.000 0.000 0.308 367 V C 0.066 176.212 176.094 0.087 0.000 1.062 367 V CA -1.098 61.219 62.300 0.027 0.000 0.901 367 V CB 2.047 33.745 31.823 -0.208 0.000 1.003 367 V HN 0.253 nan 8.190 nan 0.000 0.425 368 I N 2.764 123.307 120.570 -0.045 0.000 2.493 368 I HA 0.438 4.608 4.170 0.000 0.000 0.298 368 I C -0.488 175.593 176.117 -0.060 0.000 0.998 368 I CA -0.464 60.724 61.300 -0.187 0.000 1.137 368 I CB 2.174 39.909 38.000 -0.441 0.000 1.310 368 I HN 0.576 nan 8.210 nan 0.000 0.445 369 D N 4.182 124.572 120.400 -0.017 0.000 2.380 369 D HA 0.155 4.795 4.640 0.000 0.000 0.230 369 D C 0.971 177.349 176.300 0.130 0.000 1.154 369 D CA 0.095 54.105 54.000 0.016 0.000 0.859 369 D CB 1.459 42.272 40.800 0.021 0.000 1.045 369 D HN 0.549 nan 8.370 nan 0.000 0.495 370 S N 2.094 117.850 115.700 0.094 0.000 2.499 370 S HA -0.011 4.459 4.470 0.000 0.000 0.225 370 S C 0.841 175.486 174.600 0.073 0.000 1.050 370 S CA -0.269 57.995 58.200 0.105 0.000 0.928 370 S CB 0.166 63.382 63.200 0.028 0.000 0.803 370 S HN 0.192 nan 8.310 nan 0.000 0.506 371 N N 2.998 121.726 118.700 0.047 0.000 2.454 371 N HA 0.371 5.111 4.740 0.000 0.000 0.260 371 N C -0.225 175.254 175.510 -0.051 0.000 1.218 371 N CA 0.614 53.655 53.050 -0.015 0.000 0.904 371 N CB 0.295 38.771 38.487 -0.018 0.000 1.065 371 N HN 0.605 nan 8.380 nan 0.000 0.462 372 M N 0.243 119.734 119.600 -0.181 0.000 2.727 372 M HA 0.521 5.001 4.480 0.000 0.000 0.300 372 M C -0.521 175.617 176.300 -0.269 0.000 1.246 372 M CA -1.175 53.929 55.300 -0.326 0.000 0.835 372 M CB 1.452 33.721 32.600 -0.552 0.000 1.755 372 M HN -0.008 nan 8.290 nan 0.000 0.473 373 I N 2.421 122.805 120.570 -0.310 0.000 2.505 373 I HA 0.129 4.299 4.170 0.000 0.000 0.287 373 I C -0.175 175.791 176.117 -0.252 0.000 1.104 373 I CA 0.460 61.570 61.300 -0.316 0.000 1.387 373 I CB -0.213 37.561 38.000 -0.377 0.000 1.404 373 I HN 0.656 nan 8.210 nan 0.000 0.528 374 Q N 7.989 127.666 119.800 -0.204 0.000 2.271 374 Q HA 0.538 4.878 4.340 0.000 0.000 0.258 374 Q C -1.967 173.947 176.000 -0.143 0.000 0.936 374 Q CA -1.221 54.481 55.803 -0.169 0.000 0.909 374 Q CB 1.212 29.866 28.738 -0.140 0.000 1.253 374 Q HN 0.457 nan 8.270 nan 0.000 0.440 375 P HA 0.171 nan 4.420 nan 0.000 0.281 375 P C -1.073 176.118 177.300 -0.181 0.000 1.264 375 P CA -0.773 62.241 63.100 -0.144 0.000 0.824 375 P CB 0.843 32.475 31.700 -0.113 0.000 1.092 376 Q N 2.375 122.059 119.800 -0.194 0.000 2.275 376 Q HA 0.047 4.387 4.340 0.000 0.000 0.293 376 Q C -1.674 174.170 176.000 -0.261 0.000 1.129 376 Q CA -1.059 54.602 55.803 -0.236 0.000 0.971 376 Q CB 0.034 28.643 28.738 -0.215 0.000 1.098 376 Q HN 0.262 nan 8.270 nan 0.000 0.386 377 P HA -0.038 nan 4.420 nan 0.000 0.272 377 P C -0.370 176.655 177.300 -0.459 0.000 1.230 377 P CA 0.008 62.840 63.100 -0.447 0.000 0.788 377 P CB 0.801 32.057 31.700 -0.739 0.000 0.949 378 E N 1.373 121.399 120.200 -0.291 0.000 2.070 378 E HA -0.270 4.080 4.350 0.000 0.000 0.197 378 E C 1.904 178.425 176.600 -0.131 0.000 1.004 378 E CA 2.057 58.366 56.400 -0.151 0.000 0.805 378 E CB -1.627 28.049 29.700 -0.039 0.000 0.744 378 E HN 0.670 nan 8.360 nan 0.000 0.451 379 Y N 0.317 120.605 120.300 -0.020 0.000 2.403 379 Y HA 0.086 4.636 4.550 0.000 0.000 0.291 379 Y C 0.963 176.834 175.900 -0.047 0.000 1.143 379 Y CA 0.516 58.586 58.100 -0.050 0.000 1.257 379 Y CB -0.553 37.869 38.460 -0.063 0.000 0.984 379 Y HN -0.103 nan 8.280 nan 0.000 0.550 380 S N 0.598 116.156 115.700 -0.236 0.000 2.448 380 S HA 0.577 5.047 4.470 0.000 0.000 0.279 380 S C 1.103 175.669 174.600 -0.056 0.000 1.195 380 S CA -0.086 58.056 58.200 -0.097 0.000 1.051 380 S CB 0.822 63.882 63.200 -0.233 0.000 0.948 380 S HN 0.584 nan 8.310 nan 0.000 0.493 381 A N 4.788 127.617 122.820 0.016 0.000 1.984 381 A HA 0.425 4.745 4.320 0.000 0.000 0.214 381 A C 0.248 177.915 177.584 0.138 0.000 1.173 381 A CA 0.302 52.370 52.037 0.052 0.000 0.673 381 A CB 0.008 19.043 19.000 0.057 0.000 0.830 381 A HN 0.904 nan 8.150 nan 0.000 0.453 382 F N -0.620 119.280 119.950 -0.084 0.000 2.669 382 F HA 0.554 5.081 4.527 -0.000 0.000 0.315 382 F C -1.591 174.117 175.800 -0.154 0.000 1.109 382 F CA -1.106 56.852 58.000 -0.070 0.000 1.028 382 F CB 1.000 39.997 39.000 -0.005 0.000 1.287 382 F HN 0.194 nan 8.300 nan 0.000 0.452 383 R N 3.563 123.793 120.500 -0.449 0.000 2.626 383 R HA 0.746 5.086 4.340 0.000 0.000 0.274 383 R C -1.827 174.324 176.300 -0.248 0.000 1.031 383 R CA -1.029 54.954 56.100 -0.194 0.000 0.898 383 R CB 2.355 32.575 30.300 -0.133 0.000 1.222 383 R HN 0.670 nan 8.270 nan 0.000 0.455 384 E N 1.371 121.634 120.200 0.105 0.000 2.352 384 E HA 0.536 4.886 4.350 0.000 0.000 0.280 384 E C -1.428 175.371 176.600 0.332 0.000 0.930 384 E CA -1.013 55.509 56.400 0.202 0.000 0.765 384 E CB 2.199 32.134 29.700 0.391 0.000 1.219 384 E HN 0.777 nan 8.360 nan 0.000 0.434 385 A N 2.694 125.680 122.820 0.277 0.000 3.016 385 A HA 0.520 4.840 4.320 0.000 0.000 0.303 385 A C -0.720 176.946 177.584 0.136 0.000 1.507 385 A CA -0.127 52.036 52.037 0.210 0.000 1.196 385 A CB 0.079 19.177 19.000 0.163 0.000 1.169 385 A HN 0.291 nan 8.150 nan 0.000 0.544 386 S N -0.056 115.800 115.700 0.260 0.000 2.595 386 S HA 0.727 5.197 4.470 0.000 0.000 0.281 386 S C -0.823 173.897 174.600 0.200 0.000 1.117 386 S CA -0.437 57.873 58.200 0.184 0.000 0.873 386 S CB 0.759 64.158 63.200 0.330 0.000 1.108 386 S HN 0.406 nan 8.310 nan 0.000 0.477 387 F N 1.614 121.677 119.950 0.188 0.000 2.389 387 F HA 0.700 5.227 4.527 -0.000 0.000 0.337 387 F C 1.269 177.117 175.800 0.080 0.000 1.112 387 F CA 0.465 58.551 58.000 0.143 0.000 1.192 387 F CB 1.025 40.059 39.000 0.056 0.000 1.185 387 F HN 0.766 nan 8.300 nan 0.000 0.552 388 G N 0.898 109.903 108.800 0.341 0.000 2.321 388 G HA2 0.471 4.431 3.960 0.000 0.000 0.296 388 G HA3 0.471 4.431 3.960 0.000 0.000 0.296 388 G C -2.033 173.027 174.900 0.267 0.000 1.287 388 G CA -0.736 44.440 45.100 0.126 0.000 0.846 388 G HN 0.945 nan 8.290 nan 0.000 0.508 389 H N -2.362 116.747 119.070 0.066 0.000 2.943 389 H HA 0.872 5.428 4.556 -0.000 0.000 0.323 389 H C 0.119 175.494 175.328 0.080 0.000 1.296 389 H CA -0.590 55.504 56.048 0.077 0.000 1.155 389 H CB 1.601 31.362 29.762 -0.002 0.000 1.882 389 H HN 1.227 nan 8.280 nan 0.000 0.553 390 G N -0.043 108.772 108.800 0.025 0.000 2.730 390 G HA2 0.591 4.551 3.960 0.000 0.000 0.289 390 G HA3 0.591 4.551 3.960 0.000 0.000 0.289 390 G C -1.408 173.412 174.900 -0.133 0.000 1.341 390 G CA -1.184 43.813 45.100 -0.172 0.000 0.932 390 G HN 0.488 nan 8.290 nan 0.000 0.481 391 M N 0.446 119.826 119.600 -0.366 0.000 2.378 391 M HA 0.392 4.872 4.480 0.000 0.000 0.289 391 M C -2.055 174.150 176.300 -0.158 0.000 1.136 391 M CA -0.524 54.686 55.300 -0.151 0.000 0.917 391 M CB 2.402 34.914 32.600 -0.147 0.000 1.669 391 M HN 0.501 nan 8.290 nan 0.000 0.461 392 F N 2.809 122.710 119.950 -0.083 0.000 2.434 392 F HA 0.386 4.913 4.527 0.000 0.000 0.355 392 F C -0.538 175.243 175.800 -0.032 0.000 1.115 392 F CA -0.568 57.436 58.000 0.006 0.000 1.010 392 F CB 0.581 39.651 39.000 0.116 0.000 1.234 392 F HN 0.454 nan 8.300 nan 0.000 0.439 393 D N 7.141 127.322 120.400 -0.367 0.000 2.443 393 D HA 0.269 4.909 4.640 0.000 0.000 0.221 393 D C -0.078 176.028 176.300 -0.323 0.000 1.097 393 D CA -0.123 53.721 54.000 -0.259 0.000 0.865 393 D CB 0.595 41.265 40.800 -0.217 0.000 1.034 393 D HN 0.453 nan 8.370 nan 0.000 0.511 394 I N 4.302 124.752 120.570 -0.200 0.000 2.471 394 I HA 0.028 4.198 4.170 0.000 0.000 0.286 394 I C 1.664 177.803 176.117 0.036 0.000 1.079 394 I CA -0.126 61.060 61.300 -0.189 0.000 1.398 394 I CB 1.006 38.962 38.000 -0.073 0.000 1.403 394 I HN 0.184 nan 8.210 nan 0.000 0.530 395 K N 4.118 124.615 120.400 0.163 0.000 2.273 395 K HA 0.263 4.583 4.320 0.000 0.000 0.206 395 K C 0.499 177.261 176.600 0.269 0.000 1.072 395 K CA 0.606 57.034 56.287 0.236 0.000 0.953 395 K CB 0.215 32.927 32.500 0.354 0.000 1.043 395 K HN 0.553 nan 8.250 nan 0.000 0.477 396 N N 0.049 118.989 118.700 0.400 0.000 3.091 396 N HA 0.161 4.901 4.740 0.000 0.000 0.329 396 N C 0.735 176.521 175.510 0.460 0.000 1.430 396 N CA -0.207 53.051 53.050 0.347 0.000 0.755 396 N CB 1.580 40.278 38.487 0.351 0.000 1.626 396 N HN -0.041 nan 8.380 nan 0.000 0.614 397 R N -0.933 119.695 120.500 0.213 0.000 2.276 397 R HA 0.085 4.425 4.340 0.000 0.000 0.196 397 R C 0.927 177.262 176.300 0.059 0.000 0.961 397 R CA 1.238 57.357 56.100 0.032 0.000 1.024 397 R CB -0.268 29.791 30.300 -0.401 0.000 0.940 397 R HN 0.528 nan 8.270 nan 0.000 0.480 398 T N -3.115 111.597 114.554 0.263 0.000 2.978 398 T HA 0.201 4.551 4.350 0.000 0.000 0.248 398 T C 0.517 175.487 174.700 0.449 0.000 1.018 398 T CA -0.156 62.106 62.100 0.271 0.000 1.026 398 T CB -0.039 68.885 68.868 0.094 0.000 1.032 398 T HN 0.188 nan 8.240 nan 0.000 0.485 399 H N 0.951 120.414 119.070 0.654 0.000 2.495 399 H HA 0.767 5.323 4.556 0.000 0.000 0.348 399 H C -0.968 174.796 175.328 0.727 0.000 1.113 399 H CA -0.782 55.747 56.048 0.802 0.000 1.195 399 H CB 2.098 32.208 29.762 0.580 0.000 1.521 399 H HN 0.444 nan 8.280 nan 0.000 0.509 400 A N 2.559 125.741 122.820 0.603 0.000 2.520 400 A HA 0.308 4.628 4.320 0.000 0.000 0.298 400 A C -1.656 175.809 177.584 -0.198 0.000 1.051 400 A CA -0.655 51.261 52.037 -0.202 0.000 0.690 400 A CB 1.857 20.110 19.000 -1.245 0.000 1.281 400 A HN 0.888 nan 8.150 nan 0.000 0.402 401 H N 2.161 120.822 119.070 -0.683 0.000 2.658 401 H HA 0.597 5.153 4.556 0.000 0.000 0.337 401 H C -1.941 173.095 175.328 -0.487 0.000 1.009 401 H CA -0.516 55.038 56.048 -0.823 0.000 1.231 401 H CB 1.101 29.975 29.762 -1.481 0.000 1.508 401 H HN 0.612 nan 8.280 nan 0.000 0.517 402 F N 3.856 123.516 119.950 -0.482 0.000 2.397 402 F HA 0.442 4.969 4.527 0.000 0.000 0.331 402 F C -0.870 174.673 175.800 -0.428 0.000 1.090 402 F CA -0.080 57.757 58.000 -0.272 0.000 1.065 402 F CB 1.361 40.533 39.000 0.287 0.000 1.184 402 F HN 0.437 nan 8.300 nan 0.000 0.499 403 S N 3.774 118.711 115.700 -1.272 0.000 2.595 403 S HA 0.458 4.928 4.470 0.000 0.000 0.281 403 S C -2.161 171.926 174.600 -0.855 0.000 1.117 403 S CA -0.665 57.047 58.200 -0.815 0.000 0.873 403 S CB 1.759 64.584 63.200 -0.627 0.000 1.108 403 S HN 0.745 nan 8.310 nan 0.000 0.477 404 W N 3.367 124.278 121.300 -0.648 0.000 2.647 404 W HA 0.501 5.161 4.660 0.000 0.000 0.328 404 W C -1.375 174.866 176.519 -0.462 0.000 1.018 404 W CA -0.653 56.315 57.345 -0.627 0.000 1.245 404 W CB 0.909 29.913 29.460 -0.760 0.000 1.356 404 W HN 0.732 nan 8.180 nan 0.000 0.443 405 N N 6.042 124.232 118.700 -0.851 0.000 2.444 405 N HA 0.363 5.103 4.740 0.000 0.000 0.262 405 N C -0.361 174.637 175.510 -0.853 0.000 0.974 405 N CA -0.278 52.338 53.050 -0.722 0.000 0.933 405 N CB 1.028 39.223 38.487 -0.487 0.000 1.137 405 N HN 0.556 nan 8.380 nan 0.000 0.498 406 R N 2.344 122.347 120.500 -0.828 0.000 2.641 406 R HA 0.089 4.429 4.340 0.000 0.000 0.269 406 R C 0.924 177.097 176.300 -0.211 0.000 1.074 406 R CA -0.495 55.202 56.100 -0.672 0.000 1.133 406 R CB 0.541 30.503 30.300 -0.562 0.000 1.029 406 R HN 0.586 nan 8.270 nan 0.000 0.488 407 N N 1.424 120.034 118.700 -0.149 0.000 2.309 407 N HA -0.129 4.611 4.740 0.000 0.000 0.182 407 N C 1.234 176.749 175.510 0.009 0.000 1.018 407 N CA 1.234 54.175 53.050 -0.181 0.000 0.876 407 N CB 0.154 38.565 38.487 -0.127 0.000 0.972 407 N HN 0.464 nan 8.380 nan 0.000 0.434 408 Q N 0.278 120.091 119.800 0.022 0.000 2.230 408 Q HA 0.030 4.370 4.340 0.000 0.000 0.202 408 Q C -0.026 176.010 176.000 0.060 0.000 0.963 408 Q CA 0.691 56.523 55.803 0.049 0.000 0.866 408 Q CB 0.060 28.818 28.738 0.033 0.000 0.931 408 Q HN 0.344 nan 8.270 nan 0.000 0.452 409 D N 0.041 120.465 120.400 0.040 0.000 2.398 409 D HA 0.285 4.925 4.640 0.000 0.000 0.247 409 D C 0.429 176.748 176.300 0.033 0.000 1.227 409 D CA 0.115 54.123 54.000 0.012 0.000 0.980 409 D CB 0.214 40.982 40.800 -0.054 0.000 1.106 409 D HN 0.173 nan 8.370 nan 0.000 0.493 410 G N -0.929 107.848 108.800 -0.038 0.000 2.537 410 G HA2 0.271 4.231 3.960 0.000 0.000 0.273 410 G HA3 0.271 4.231 3.960 0.000 0.000 0.273 410 G C 1.216 175.987 174.900 -0.214 0.000 1.189 410 G CA -0.617 44.421 45.100 -0.103 0.000 0.881 410 G HN 0.257 nan 8.290 nan 0.000 0.535 411 V N 1.065 120.770 119.914 -0.349 0.000 2.428 411 V HA -0.263 3.857 4.120 0.000 0.000 0.255 411 V C 2.798 178.774 176.094 -0.198 0.000 1.080 411 V CA 2.646 64.713 62.300 -0.388 0.000 1.083 411 V CB -0.573 31.062 31.823 -0.313 0.000 0.665 411 V HN 0.841 nan 8.190 nan 0.000 0.461 412 A N -1.246 121.489 122.820 -0.142 0.000 2.387 412 A HA 0.337 4.657 4.320 0.000 0.000 0.234 412 A C 0.697 178.229 177.584 -0.087 0.000 1.253 412 A CA -0.009 51.968 52.037 -0.100 0.000 0.894 412 A CB 0.188 19.143 19.000 -0.076 0.000 0.963 412 A HN 0.282 nan 8.150 nan 0.000 0.508 413 V N 2.135 121.991 119.914 -0.098 0.000 2.353 413 V HA 0.104 4.224 4.120 0.000 0.000 0.264 413 V C -0.200 175.823 176.094 -0.119 0.000 1.049 413 V CA -0.389 61.861 62.300 -0.083 0.000 0.896 413 V CB 0.404 32.187 31.823 -0.067 0.000 1.025 413 V HN 0.486 nan 8.190 nan 0.000 0.475 414 E N 3.788 123.931 120.200 -0.096 0.000 1.944 414 E HA 0.275 4.625 4.350 0.000 0.000 0.272 414 E C 1.071 177.630 176.600 -0.068 0.000 1.195 414 E CA -0.015 56.312 56.400 -0.121 0.000 0.926 414 E CB 1.037 30.690 29.700 -0.078 0.000 1.051 414 E HN 0.805 nan 8.360 nan 0.000 0.404 415 A N 3.743 126.495 122.820 -0.113 0.000 2.216 415 A HA -0.099 4.221 4.320 0.000 0.000 0.214 415 A C 0.593 178.277 177.584 0.168 0.000 1.160 415 A CA 0.802 52.856 52.037 0.029 0.000 0.725 415 A CB 0.145 19.111 19.000 -0.056 0.000 0.784 415 A HN 0.531 nan 8.150 nan 0.000 0.472 416 D N -1.792 118.661 120.400 0.087 0.000 2.803 416 D HA 0.457 5.097 4.640 0.000 0.000 0.218 416 D C -1.580 174.738 176.300 0.031 0.000 1.245 416 D CA 0.231 54.233 54.000 0.005 0.000 0.821 416 D CB 1.670 42.386 40.800 -0.141 0.000 1.626 416 D HN 0.028 nan 8.370 nan 0.000 0.487 417 S N 1.590 117.335 115.700 0.074 0.000 2.535 417 S HA 0.771 5.241 4.470 0.000 0.000 0.272 417 S C -1.996 172.715 174.600 0.184 0.000 1.149 417 S CA -0.402 57.872 58.200 0.124 0.000 0.888 417 S CB 1.221 64.537 63.200 0.193 0.000 1.110 417 S HN 0.282 nan 8.310 nan 0.000 0.463 418 V N 2.969 123.017 119.914 0.224 0.000 3.000 418 V HA 0.546 4.666 4.120 0.000 0.000 0.300 418 V C -1.516 174.680 176.094 0.169 0.000 1.251 418 V CA -0.734 61.675 62.300 0.181 0.000 0.972 418 V CB 1.963 33.858 31.823 0.121 0.000 1.065 418 V HN 0.958 nan 8.190 nan 0.000 0.431 419 W N 2.481 123.812 121.300 0.053 0.000 2.417 419 W HA 0.739 5.399 4.660 0.000 0.000 0.317 419 W C -0.577 175.763 176.519 -0.298 0.000 1.121 419 W CA -0.244 57.104 57.345 0.005 0.000 1.208 419 W CB 1.349 30.765 29.460 -0.074 0.000 1.253 419 W HN 0.368 nan 8.180 nan 0.000 0.533 420 F N 3.331 123.328 119.950 0.078 0.000 2.420 420 F HA 0.427 4.954 4.527 -0.000 0.000 0.342 420 F C -0.391 175.549 175.800 0.233 0.000 1.113 420 F CA -0.808 57.253 58.000 0.102 0.000 1.059 420 F CB 0.579 39.745 39.000 0.276 0.000 1.128 420 F HN -0.040 nan 8.300 nan 0.000 0.475 421 F N 2.624 122.868 119.950 0.491 0.000 2.411 421 F HA 0.222 4.749 4.527 -0.000 0.000 0.352 421 F C 0.596 176.614 175.800 0.363 0.000 1.123 421 F CA -1.662 56.593 58.000 0.425 0.000 1.044 421 F CB 0.587 39.758 39.000 0.284 0.000 1.135 421 F HN 0.379 nan 8.300 nan 0.000 0.461 422 N N 3.647 122.607 118.700 0.432 0.000 2.374 422 N HA -0.093 4.647 4.740 0.000 0.000 0.269 422 N C 1.199 176.778 175.510 0.114 0.000 1.310 422 N CA 0.016 53.056 53.050 -0.017 0.000 0.877 422 N CB 0.564 38.854 38.487 -0.328 0.000 1.096 422 N HN 0.470 nan 8.380 nan 0.000 0.484 423 R N 2.125 122.687 120.500 0.104 0.000 2.316 423 R HA -0.184 4.156 4.340 0.000 0.000 0.232 423 R C 1.104 177.431 176.300 0.044 0.000 1.137 423 R CA 1.099 57.248 56.100 0.082 0.000 1.012 423 R CB -0.746 29.606 30.300 0.086 0.000 0.859 423 R HN 0.739 nan 8.270 nan 0.000 0.474 424 H N -2.084 116.936 119.070 -0.084 0.000 2.367 424 H HA 0.019 4.575 4.556 0.000 0.000 0.304 424 H C 0.923 176.070 175.328 -0.302 0.000 1.023 424 H CA 0.671 56.586 56.048 -0.221 0.000 1.342 424 H CB -0.103 29.493 29.762 -0.277 0.000 1.486 424 H HN 0.050 nan 8.280 nan 0.000 0.596 425 W N -0.576 120.715 121.300 -0.014 0.000 3.256 425 W HA 0.186 4.846 4.660 0.000 0.000 0.269 425 W C -0.402 176.175 176.519 0.096 0.000 1.310 425 W CA 0.007 57.338 57.345 -0.024 0.000 1.673 425 W CB 0.265 29.752 29.460 0.045 0.000 1.115 425 W HN 0.247 nan 8.180 nan 0.000 0.686 426 Y N 0.832 121.165 120.300 0.056 0.000 3.095 426 Y HA 0.190 4.740 4.550 0.000 0.000 0.230 426 Y C -2.523 173.392 175.900 0.024 0.000 0.855 426 Y CA -2.288 55.826 58.100 0.024 0.000 1.133 426 Y CB 0.115 38.596 38.460 0.035 0.000 1.205 426 Y HN -0.253 nan 8.280 nan 0.000 0.609 427 P HA 0.042 nan 4.420 nan 0.000 0.235 427 P C -0.133 177.025 177.300 -0.236 0.000 1.670 427 P CA 0.817 63.849 63.100 -0.113 0.000 1.017 427 P CB 0.421 32.066 31.700 -0.092 0.000 1.945 428 V N 1.840 121.493 119.914 -0.436 0.000 2.612 428 V HA 0.148 4.268 4.120 0.000 0.000 0.301 428 V C 0.802 176.846 176.094 -0.082 0.000 1.046 428 V CA -0.629 61.385 62.300 -0.477 0.000 0.946 428 V CB 1.661 32.763 31.823 -1.202 0.000 1.003 428 V HN 0.274 nan 8.190 nan 0.000 0.459 429 D N 3.485 123.868 120.400 -0.029 0.000 2.402 429 D HA -0.060 4.580 4.640 0.000 0.000 0.268 429 D C 0.258 176.686 176.300 0.213 0.000 1.294 429 D CA 0.086 54.126 54.000 0.067 0.000 0.945 429 D CB 1.007 41.826 40.800 0.030 0.000 1.112 429 D HN 0.727 nan 8.370 nan 0.000 0.517 430 D N 0.800 121.315 120.400 0.193 0.000 2.355 430 D HA -0.064 4.576 4.640 0.000 0.000 0.206 430 D C 0.642 176.918 176.300 -0.040 0.000 1.010 430 D CA -0.191 53.839 54.000 0.050 0.000 0.875 430 D CB -0.355 40.252 40.800 -0.323 0.000 0.966 430 D HN 0.032 nan 8.370 nan 0.000 0.512 431 S N 1.203 116.888 115.700 -0.024 0.000 3.106 431 S HA 0.163 4.633 4.470 0.000 0.000 0.304 431 S C 0.369 174.970 174.600 0.001 0.000 1.118 431 S CA 0.190 58.369 58.200 -0.034 0.000 1.403 431 S CB -0.961 62.227 63.200 -0.020 0.000 1.555 431 S HN 0.520 nan 8.310 nan 0.000 0.584 432 T N 0.000 114.556 114.554 0.003 0.000 3.816 432 T HA 0.000 4.350 4.350 0.000 0.000 0.228 432 T CA 0.000 62.121 62.100 0.035 0.000 1.349 432 T CB 0.000 68.905 68.868 0.062 0.000 0.612 432 T HN 0.000 nan 8.240 nan 0.000 0.658