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 2qfp_1_B 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 KITNGLCTPV 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 0.000 176.354 176.300 0.090 0.000 0.893 9 R CA 0.000 56.196 56.100 0.160 0.000 0.921 9 R CB 0.000 30.365 30.300 0.109 0.000 0.687 10 D N 2.227 122.654 120.400 0.045 0.000 2.424 10 D HA 0.137 4.777 4.640 0.000 0.000 0.244 10 D C 0.468 176.684 176.300 -0.140 0.000 1.134 10 D CA 0.589 54.572 54.000 -0.027 0.000 0.881 10 D CB 0.674 41.539 40.800 0.109 0.000 1.191 10 D HN -0.020 nan 8.370 nan 0.000 0.445 11 M N 4.365 123.722 119.600 -0.406 0.000 2.252 11 M HA 0.105 4.585 4.480 0.000 0.000 0.348 11 M C -1.824 174.475 176.300 -0.003 0.000 1.334 11 M CA -1.049 53.900 55.300 -0.585 0.000 1.071 11 M CB 0.351 32.426 32.600 -0.876 0.000 1.763 11 M HN 0.128 nan 8.290 nan 0.000 0.452 12 P HA 0.002 nan 4.420 nan 0.000 0.269 12 P C 0.396 177.855 177.300 0.265 0.000 1.215 12 P CA -0.004 63.191 63.100 0.158 0.000 0.780 12 P CB 0.680 32.467 31.700 0.145 0.000 0.898 13 L N 1.224 122.578 121.223 0.218 0.000 2.189 13 L HA -0.215 4.125 4.340 0.000 0.000 0.214 13 L C 1.640 178.675 176.870 0.275 0.000 1.097 13 L CA 1.999 56.976 54.840 0.227 0.000 0.764 13 L CB -0.931 41.176 42.059 0.080 0.000 0.900 13 L HN 0.464 nan 8.230 nan 0.000 0.436 14 D N -2.078 118.433 120.400 0.185 0.000 2.328 14 D HA -0.023 4.617 4.640 0.000 0.000 0.226 14 D C 0.687 177.048 176.300 0.102 0.000 1.066 14 D CA -0.091 53.992 54.000 0.137 0.000 0.861 14 D CB -0.136 40.722 40.800 0.096 0.000 0.912 14 D HN -0.037 nan 8.370 nan 0.000 0.521 15 S N 1.564 117.307 115.700 0.072 0.000 2.558 15 S HA -0.026 4.444 4.470 0.000 0.000 0.288 15 S C 1.144 175.677 174.600 -0.112 0.000 1.318 15 S CA 0.060 58.188 58.200 -0.119 0.000 1.056 15 S CB 0.825 63.728 63.200 -0.496 0.000 0.853 15 S HN 0.441 nan 8.310 nan 0.000 0.505 16 D N 2.417 122.771 120.400 -0.077 0.000 2.182 16 D HA -0.131 4.509 4.640 0.000 0.000 0.201 16 D C 1.565 177.845 176.300 -0.034 0.000 0.986 16 D CA 0.864 54.850 54.000 -0.024 0.000 0.847 16 D CB -0.555 40.245 40.800 0.000 0.000 0.942 16 D HN 0.329 nan 8.370 nan 0.000 0.467 17 V N -0.726 119.094 119.914 -0.157 0.000 3.078 17 V HA -0.105 4.015 4.120 0.000 0.000 0.265 17 V C 1.000 177.120 176.094 0.043 0.000 1.122 17 V CA 0.885 63.135 62.300 -0.084 0.000 1.141 17 V CB -0.720 31.031 31.823 -0.120 0.000 0.735 17 V HN 0.008 nan 8.190 nan 0.000 0.498 18 F N -0.012 119.976 119.950 0.064 0.000 2.693 18 F HA 0.444 4.971 4.527 0.000 0.000 0.303 18 F C 1.198 177.038 175.800 0.067 0.000 1.097 18 F CA -1.036 57.002 58.000 0.064 0.000 1.330 18 F CB -0.716 38.297 39.000 0.022 0.000 1.067 18 F HN 0.025 nan 8.300 nan 0.000 0.565 19 R N 1.003 121.628 120.500 0.210 0.000 2.697 19 R HA 0.141 4.481 4.340 0.000 0.000 0.265 19 R C -0.489 175.900 176.300 0.148 0.000 1.009 19 R CA 0.125 56.315 56.100 0.149 0.000 1.099 19 R CB 0.391 30.754 30.300 0.105 0.000 0.965 19 R HN 0.008 nan 8.270 nan 0.000 0.428 20 V N 6.698 126.684 119.914 0.120 0.000 2.407 20 V HA 0.493 4.613 4.120 0.000 0.000 0.278 20 V C -1.993 174.157 176.094 0.094 0.000 1.037 20 V CA -2.250 60.115 62.300 0.109 0.000 0.900 20 V CB 1.287 33.165 31.823 0.092 0.000 0.983 20 V HN 0.876 nan 8.190 nan 0.000 0.459 21 P HA 0.206 nan 4.420 nan 0.000 0.264 21 P C -2.559 174.781 177.300 0.068 0.000 1.193 21 P CA -0.644 62.506 63.100 0.084 0.000 0.763 21 P CB 0.046 31.804 31.700 0.097 0.000 0.810 22 P HA 0.226 nan 4.420 nan 0.000 0.271 22 P C 0.267 177.600 177.300 0.055 0.000 1.233 22 P CA 0.648 63.780 63.100 0.055 0.000 0.789 22 P CB 0.371 32.098 31.700 0.046 0.000 0.951 23 G N -0.002 108.840 108.800 0.070 0.000 2.697 23 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 23 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 23 G C -1.342 173.629 174.900 0.117 0.000 1.179 23 G CA -0.817 44.337 45.100 0.090 0.000 0.765 23 G HN 0.602 nan 8.290 nan 0.000 0.649 24 Y N 2.418 122.741 120.300 0.039 0.000 2.526 24 Y HA 0.307 4.857 4.550 -0.000 0.000 0.330 24 Y C 1.620 177.557 175.900 0.062 0.000 1.156 24 Y CA 1.225 59.353 58.100 0.047 0.000 1.419 24 Y CB 0.263 38.746 38.460 0.037 0.000 1.250 24 Y HN 1.023 nan 8.280 nan 0.000 0.540 25 N N 2.648 120.944 118.700 -0.673 0.000 2.708 25 N HA -0.264 4.476 4.740 0.000 0.000 0.249 25 N C -0.787 174.660 175.510 -0.105 0.000 1.097 25 N CA 0.094 52.884 53.050 -0.433 0.000 0.710 25 N CB -0.592 37.592 38.487 -0.505 0.000 1.032 25 N HN 0.775 nan 8.380 nan 0.000 0.551 26 A N 0.672 123.467 122.820 -0.041 0.000 2.520 26 A HA 0.310 4.630 4.320 0.000 0.000 0.245 26 A C -2.045 175.582 177.584 0.073 0.000 1.072 26 A CA -0.522 51.530 52.037 0.025 0.000 0.761 26 A CB 0.287 19.312 19.000 0.041 0.000 1.004 26 A HN 0.148 nan 8.150 nan 0.000 0.499 27 P HA 0.193 nan 4.420 nan 0.000 0.267 27 P C -0.421 176.983 177.300 0.173 0.000 1.205 27 P CA 0.221 63.416 63.100 0.157 0.000 0.765 27 P CB 0.637 32.291 31.700 -0.078 0.000 0.828 28 Q N 1.442 121.372 119.800 0.216 0.000 2.587 28 Q HA 0.439 4.779 4.340 0.000 0.000 0.293 28 Q C -0.900 175.209 176.000 0.182 0.000 1.083 28 Q CA -1.033 54.875 55.803 0.176 0.000 0.792 28 Q CB 1.190 30.016 28.738 0.147 0.000 1.484 28 Q HN 0.242 nan 8.270 nan 0.000 0.446 29 Q N -0.825 119.067 119.800 0.153 0.000 2.451 29 Q HA -0.120 4.220 4.340 0.000 0.000 0.305 29 Q C -0.934 175.188 176.000 0.203 0.000 1.345 29 Q CA 0.461 56.364 55.803 0.166 0.000 0.854 29 Q CB -1.887 26.954 28.738 0.172 0.000 1.162 29 Q HN 0.449 nan 8.270 nan 0.000 0.440 30 V N 1.378 121.332 119.914 0.066 0.000 2.583 30 V HA 0.434 4.554 4.120 0.000 0.000 0.287 30 V C 0.247 176.318 176.094 -0.039 0.000 1.051 30 V CA 0.300 62.554 62.300 -0.076 0.000 1.010 30 V CB 0.731 32.255 31.823 -0.498 0.000 0.988 30 V HN 0.521 nan 8.190 nan 0.000 0.478 31 H N 2.805 121.810 119.070 -0.108 0.000 3.046 31 H HA 0.826 5.382 4.556 0.000 0.000 0.361 31 H C -0.890 174.424 175.328 -0.022 0.000 1.235 31 H CA -1.152 54.856 56.048 -0.068 0.000 1.146 31 H CB 1.615 31.417 29.762 0.068 0.000 1.859 31 H HN 0.659 nan 8.280 nan 0.000 0.548 32 I N -0.621 119.985 120.570 0.061 0.000 2.934 32 I HA 0.916 5.086 4.170 0.000 0.000 0.306 32 I C -1.412 174.755 176.117 0.083 0.000 1.110 32 I CA -0.752 60.524 61.300 -0.039 0.000 1.019 32 I CB 2.832 40.696 38.000 -0.228 0.000 1.227 32 I HN 0.767 nan 8.210 nan 0.000 0.434 33 T N 1.551 116.116 114.554 0.019 0.000 2.821 33 T HA 0.229 4.579 4.350 0.000 0.000 0.306 33 T C -1.013 173.664 174.700 -0.037 0.000 1.313 33 T CA -0.580 61.556 62.100 0.061 0.000 1.012 33 T CB 1.711 70.688 68.868 0.181 0.000 1.298 33 T HN 0.794 nan 8.240 nan 0.000 0.502 34 Q N 0.096 119.895 119.800 -0.001 0.000 2.315 34 Q HA 0.360 4.700 4.340 0.000 0.000 0.289 34 Q C 0.956 176.917 176.000 -0.064 0.000 1.044 34 Q CA 0.431 56.212 55.803 -0.037 0.000 0.920 34 Q CB 0.265 29.020 28.738 0.029 0.000 1.214 34 Q HN 0.949 nan 8.270 nan 0.000 0.392 35 G N 3.074 111.807 108.800 -0.112 0.000 3.126 35 G HA2 0.055 4.015 3.960 0.000 0.000 0.224 35 G HA3 0.055 4.015 3.960 0.000 0.000 0.224 35 G C -0.476 174.359 174.900 -0.108 0.000 1.142 35 G CA 0.331 45.357 45.100 -0.124 0.000 0.759 35 G HN 0.801 nan 8.290 nan 0.000 0.550 36 D N -1.189 119.167 120.400 -0.074 0.000 2.867 36 D HA 0.209 4.849 4.640 0.000 0.000 0.308 36 D C 0.956 177.250 176.300 -0.010 0.000 1.202 36 D CA -0.870 53.098 54.000 -0.053 0.000 1.035 36 D CB 0.626 41.395 40.800 -0.052 0.000 1.427 36 D HN -0.164 nan 8.370 nan 0.000 0.570 37 L N 0.091 121.317 121.223 0.005 0.000 2.131 37 L HA 0.066 4.406 4.340 0.000 0.000 0.206 37 L C 1.767 178.653 176.870 0.025 0.000 1.087 37 L CA 1.774 56.628 54.840 0.023 0.000 0.767 37 L CB -0.123 41.951 42.059 0.025 0.000 0.917 37 L HN 0.523 nan 8.230 nan 0.000 0.441 38 V N -4.063 115.882 119.914 0.050 0.000 3.660 38 V HA 0.571 4.691 4.120 0.000 0.000 0.276 38 V C 1.314 177.506 176.094 0.164 0.000 1.317 38 V CA 0.443 62.803 62.300 0.100 0.000 1.097 38 V CB -0.109 31.808 31.823 0.156 0.000 0.863 38 V HN 0.491 nan 8.190 nan 0.000 0.438 39 G N 1.299 110.161 108.800 0.104 0.000 2.168 39 G HA2 -0.198 3.762 3.960 0.000 0.000 0.197 39 G HA3 -0.198 3.762 3.960 0.000 0.000 0.197 39 G C 0.676 175.589 174.900 0.022 0.000 0.997 39 G CA 0.153 45.315 45.100 0.103 0.000 0.658 39 G HN 0.470 nan 8.290 nan 0.000 0.513 40 R N 0.173 120.631 120.500 -0.071 0.000 2.356 40 R HA 0.585 4.925 4.340 0.000 0.000 0.234 40 R C 0.871 177.064 176.300 -0.179 0.000 0.929 40 R CA 0.847 56.820 56.100 -0.211 0.000 1.084 40 R CB 0.511 30.645 30.300 -0.277 0.000 1.105 40 R HN 0.604 nan 8.270 nan 0.000 0.515 41 A N 0.700 123.426 122.820 -0.157 0.000 2.515 41 A HA 0.743 5.063 4.320 0.000 0.000 0.296 41 A C -1.386 176.051 177.584 -0.244 0.000 1.094 41 A CA -0.660 51.258 52.037 -0.198 0.000 0.718 41 A CB 1.798 20.707 19.000 -0.152 0.000 1.307 41 A HN 0.111 nan 8.150 nan 0.000 0.408 42 M N 1.255 120.663 119.600 -0.321 0.000 2.378 42 M HA 0.612 5.092 4.480 0.000 0.000 0.289 42 M C -1.943 174.166 176.300 -0.320 0.000 1.136 42 M CA -0.240 54.820 55.300 -0.400 0.000 0.917 42 M CB 1.650 33.794 32.600 -0.760 0.000 1.669 42 M HN 0.539 nan 8.290 nan 0.000 0.461 43 I N 5.570 125.999 120.570 -0.236 0.000 2.315 43 I HA 0.393 4.563 4.170 0.000 0.000 0.291 43 I C -0.714 175.297 176.117 -0.177 0.000 1.006 43 I CA -0.658 60.550 61.300 -0.152 0.000 1.265 43 I CB 0.850 38.810 38.000 -0.067 0.000 1.387 43 I HN 0.475 nan 8.210 nan 0.000 0.475 44 I N 5.433 125.909 120.570 -0.156 0.000 2.321 44 I HA 0.364 4.534 4.170 0.000 0.000 0.291 44 I C 0.081 176.199 176.117 0.002 0.000 0.998 44 I CA -0.101 61.109 61.300 -0.149 0.000 1.227 44 I CB 1.096 39.004 38.000 -0.153 0.000 1.368 44 I HN 0.472 nan 8.210 nan 0.000 0.466 45 S N 6.342 121.941 115.700 -0.169 0.000 2.542 45 S HA 0.803 5.273 4.470 0.000 0.000 0.293 45 S C -1.111 173.356 174.600 -0.222 0.000 1.089 45 S CA -0.678 57.270 58.200 -0.419 0.000 0.961 45 S CB 2.423 65.082 63.200 -0.901 0.000 1.062 45 S HN 0.691 nan 8.310 nan 0.000 0.483 46 W N 0.037 121.098 121.300 -0.397 0.000 2.982 46 W HA 0.743 5.403 4.660 0.000 0.000 0.344 46 W C -2.644 173.848 176.519 -0.045 0.000 1.215 46 W CA -0.985 56.248 57.345 -0.186 0.000 1.182 46 W CB 0.240 29.622 29.460 -0.131 0.000 1.437 46 W HN 0.459 nan 8.180 nan 0.000 0.570 47 V N 2.156 122.170 119.914 0.166 0.000 2.680 47 V HA 0.783 4.903 4.120 0.000 0.000 0.309 47 V C -0.231 176.017 176.094 0.256 0.000 1.052 47 V CA -0.619 61.737 62.300 0.094 0.000 0.908 47 V CB 1.913 33.760 31.823 0.039 0.000 1.001 47 V HN 0.671 nan 8.190 nan 0.000 0.431 48 T N 1.668 116.384 114.554 0.270 0.000 2.824 48 T HA 0.534 4.884 4.350 0.000 0.000 0.282 48 T C 0.435 175.268 174.700 0.221 0.000 0.993 48 T CA -0.771 61.505 62.100 0.292 0.000 0.967 48 T CB 1.644 70.750 68.868 0.396 0.000 0.960 48 T HN 0.336 nan 8.240 nan 0.000 0.441 49 M N 1.192 120.858 119.600 0.110 0.000 2.545 49 M HA 0.134 4.614 4.480 0.000 0.000 0.264 49 M C 1.031 177.382 176.300 0.084 0.000 1.155 49 M CA 0.613 55.929 55.300 0.027 0.000 1.162 49 M CB -0.702 31.896 32.600 -0.003 0.000 1.330 49 M HN 0.642 nan 8.290 nan 0.000 0.479 50 D N 1.495 121.919 120.400 0.040 0.000 2.194 50 D HA -0.002 4.638 4.640 0.000 0.000 0.204 50 D C 0.485 176.863 176.300 0.129 0.000 0.964 50 D CA 0.768 54.765 54.000 -0.004 0.000 0.846 50 D CB 0.539 41.113 40.800 -0.378 0.000 0.962 50 D HN 0.572 nan 8.370 nan 0.000 0.490 51 E N -1.849 118.438 120.200 0.144 0.000 2.396 51 E HA 0.176 4.526 4.350 0.000 0.000 0.280 51 E C -2.716 173.648 176.600 -0.394 0.000 1.065 51 E CA -1.225 55.133 56.400 -0.070 0.000 0.831 51 E CB 1.570 31.251 29.700 -0.032 0.000 1.272 51 E HN -0.371 nan 8.360 nan 0.000 0.443 52 P HA -0.219 nan 4.420 nan 0.000 0.218 52 P C 0.775 178.035 177.300 -0.066 0.000 1.165 52 P CA 3.059 65.656 63.100 -0.839 0.000 0.922 52 P CB -0.269 31.042 31.700 -0.649 0.000 0.794 53 G N -1.891 106.892 108.800 -0.029 0.000 2.796 53 G HA2 -0.163 3.797 3.960 0.000 0.000 0.226 53 G HA3 -0.163 3.797 3.960 0.000 0.000 0.226 53 G C -0.157 174.838 174.900 0.157 0.000 1.381 53 G CA -0.229 44.928 45.100 0.096 0.000 0.867 53 G HN 0.453 nan 8.290 nan 0.000 0.552 54 S N -1.198 114.584 115.700 0.136 0.000 2.585 54 S HA 0.642 5.112 4.470 0.000 0.000 0.277 54 S C 1.179 175.911 174.600 0.220 0.000 1.241 54 S CA 0.534 58.827 58.200 0.155 0.000 1.041 54 S CB 1.386 64.657 63.200 0.119 0.000 0.987 54 S HN 1.300 nan 8.310 nan 0.000 0.512 55 S N 2.638 118.497 115.700 0.265 0.000 2.597 55 S HA 0.376 4.846 4.470 0.000 0.000 0.224 55 S C 0.443 175.259 174.600 0.360 0.000 0.955 55 S CA -0.222 58.181 58.200 0.337 0.000 0.933 55 S CB -0.108 63.230 63.200 0.231 0.000 0.788 55 S HN 0.849 nan 8.310 nan 0.000 0.488 56 A N 1.335 124.320 122.820 0.276 0.000 2.354 56 A HA 0.642 4.962 4.320 0.000 0.000 0.269 56 A C -0.210 177.505 177.584 0.217 0.000 1.109 56 A CA -0.244 51.924 52.037 0.219 0.000 0.800 56 A CB 0.525 19.616 19.000 0.151 0.000 1.045 56 A HN 0.216 nan 8.150 nan 0.000 0.489 57 V N 2.648 122.692 119.914 0.217 0.000 2.531 57 V HA 0.474 4.594 4.120 0.000 0.000 0.301 57 V C 0.128 176.403 176.094 0.301 0.000 1.034 57 V CA -0.615 61.803 62.300 0.195 0.000 0.865 57 V CB 1.626 33.560 31.823 0.186 0.000 0.995 57 V HN 0.985 nan 8.190 nan 0.000 0.424 58 R N 3.870 124.549 120.500 0.298 0.000 2.346 58 R HA 0.654 4.994 4.340 0.000 0.000 0.311 58 R C -1.458 175.139 176.300 0.496 0.000 0.983 58 R CA -0.403 55.913 56.100 0.359 0.000 0.880 58 R CB 1.161 31.645 30.300 0.307 0.000 1.100 58 R HN 0.782 nan 8.270 nan 0.000 0.453 59 Y N 1.571 122.084 120.300 0.355 0.000 2.588 59 Y HA 0.788 5.338 4.550 0.000 0.000 0.343 59 Y C -1.734 174.466 175.900 0.499 0.000 1.065 59 Y CA -1.785 56.481 58.100 0.277 0.000 1.038 59 Y CB 1.014 39.581 38.460 0.178 0.000 1.297 59 Y HN 0.712 nan 8.280 nan 0.000 0.467 60 W N 0.528 122.028 121.300 0.333 0.000 3.419 60 W HA 0.673 5.333 4.660 -0.000 0.000 0.298 60 W C -1.565 175.110 176.519 0.260 0.000 1.260 60 W CA -1.268 56.207 57.345 0.216 0.000 1.199 60 W CB 0.788 30.290 29.460 0.070 0.000 1.349 60 W HN 0.796 nan 8.180 nan 0.000 0.557 61 S N 0.837 116.697 115.700 0.267 0.000 2.585 61 S HA 0.024 4.494 4.470 0.000 0.000 0.273 61 S C 1.016 175.666 174.600 0.083 0.000 1.339 61 S CA 0.647 58.718 58.200 -0.215 0.000 1.028 61 S CB 1.378 64.442 63.200 -0.228 0.000 0.906 61 S HN 0.779 nan 8.310 nan 0.000 0.528 62 E N 2.658 122.831 120.200 -0.045 0.000 2.150 62 E HA -0.126 4.224 4.350 0.000 0.000 0.193 62 E C 1.407 178.072 176.600 0.109 0.000 0.985 62 E CA 1.054 57.548 56.400 0.157 0.000 0.814 62 E CB 0.022 29.758 29.700 0.059 0.000 0.752 62 E HN 0.735 nan 8.360 nan 0.000 0.466 63 K N 0.461 120.873 120.400 0.020 0.000 2.025 63 K HA -0.019 4.301 4.320 0.000 0.000 0.211 63 K C 1.094 177.721 176.600 0.046 0.000 1.029 63 K CA 0.496 56.798 56.287 0.025 0.000 0.948 63 K CB -0.471 32.027 32.500 -0.004 0.000 0.768 63 K HN -0.031 nan 8.250 nan 0.000 0.446 64 N N 1.474 120.199 118.700 0.040 0.000 2.434 64 N HA -0.011 4.729 4.740 0.000 0.000 0.273 64 N C 0.358 175.932 175.510 0.107 0.000 1.210 64 N CA -0.464 52.623 53.050 0.061 0.000 0.992 64 N CB 0.422 38.949 38.487 0.068 0.000 1.355 64 N HN 0.358 nan 8.380 nan 0.000 0.495 65 G N 2.822 111.668 108.800 0.077 0.000 3.135 65 G HA2 -0.166 3.794 3.960 0.000 0.000 0.208 65 G HA3 -0.166 3.794 3.960 0.000 0.000 0.208 65 G C 0.681 175.560 174.900 -0.035 0.000 1.212 65 G CA -0.213 44.919 45.100 0.053 0.000 0.928 65 G HN 0.570 nan 8.290 nan 0.000 0.500 66 R N 1.029 121.550 120.500 0.035 0.000 2.296 66 R HA 0.215 4.555 4.340 0.000 0.000 0.323 66 R C -0.070 176.241 176.300 0.019 0.000 1.067 66 R CA -0.262 55.834 56.100 -0.006 0.000 0.946 66 R CB 0.207 30.514 30.300 0.013 0.000 0.991 66 R HN 0.049 nan 8.270 nan 0.000 0.448 67 K N 5.058 125.414 120.400 -0.073 0.000 2.312 67 K HA 0.168 4.488 4.320 0.000 0.000 0.287 67 K C -0.192 176.356 176.600 -0.086 0.000 1.062 67 K CA -0.070 56.198 56.287 -0.031 0.000 0.934 67 K CB 1.200 33.597 32.500 -0.170 0.000 1.027 67 K HN 0.486 nan 8.250 nan 0.000 0.478 68 R N 2.262 122.623 120.500 -0.232 0.000 2.902 68 R HA 0.613 4.953 4.340 0.000 0.000 0.258 68 R C -0.234 175.956 176.300 -0.183 0.000 1.071 68 R CA -0.878 55.042 56.100 -0.299 0.000 1.024 68 R CB 1.307 31.285 30.300 -0.536 0.000 1.184 68 R HN 0.420 nan 8.270 nan 0.000 0.492 69 I N 0.490 121.073 120.570 0.022 0.000 2.582 69 I HA 0.509 4.679 4.170 0.000 0.000 0.292 69 I C -0.869 175.412 176.117 0.273 0.000 1.066 69 I CA -0.926 60.482 61.300 0.180 0.000 1.053 69 I CB 2.279 40.352 38.000 0.121 0.000 1.241 69 I HN 0.646 nan 8.210 nan 0.000 0.421 70 A N 6.089 129.098 122.820 0.316 0.000 2.343 70 A HA 0.704 5.024 4.320 0.000 0.000 0.316 70 A C -0.808 176.876 177.584 0.166 0.000 1.104 70 A CA -0.761 51.412 52.037 0.226 0.000 0.768 70 A CB 1.145 20.248 19.000 0.171 0.000 1.213 70 A HN 0.498 nan 8.150 nan 0.000 0.456 71 K N 1.205 121.679 120.400 0.123 0.000 2.174 71 K HA 0.623 4.943 4.320 0.000 0.000 0.275 71 K C 0.446 177.103 176.600 0.095 0.000 1.015 71 K CA 0.076 56.429 56.287 0.110 0.000 0.933 71 K CB 1.759 34.307 32.500 0.081 0.000 1.025 71 K HN 0.878 nan 8.250 nan 0.000 0.463 72 G N 1.309 110.174 108.800 0.108 0.000 3.211 72 G HA2 0.544 4.504 3.960 0.000 0.000 0.262 72 G HA3 0.544 4.504 3.960 0.000 0.000 0.262 72 G C -0.984 173.945 174.900 0.048 0.000 1.352 72 G CA -0.456 44.690 45.100 0.077 0.000 1.004 72 G HN 0.245 nan 8.290 nan 0.000 0.559 73 K N 0.048 120.457 120.400 0.014 0.000 2.328 73 K HA 0.538 4.858 4.320 0.000 0.000 0.246 73 K C -0.768 175.779 176.600 -0.089 0.000 0.955 73 K CA -0.728 55.554 56.287 -0.009 0.000 0.817 73 K CB 2.361 34.867 32.500 0.010 0.000 1.208 73 K HN 0.499 nan 8.250 nan 0.000 0.432 74 M N 1.249 120.780 119.600 -0.114 0.000 2.598 74 M HA 0.395 4.875 4.480 0.000 0.000 0.317 74 M C -0.896 175.329 176.300 -0.125 0.000 1.179 74 M CA -0.231 54.909 55.300 -0.266 0.000 0.936 74 M CB 1.937 34.346 32.600 -0.318 0.000 1.713 74 M HN 0.790 nan 8.290 nan 0.000 0.460 75 S N 1.732 117.359 115.700 -0.122 0.000 2.625 75 S HA 0.896 5.366 4.470 0.000 0.000 0.271 75 S C -0.817 173.807 174.600 0.040 0.000 1.161 75 S CA -0.405 57.822 58.200 0.045 0.000 0.820 75 S CB 2.002 65.314 63.200 0.187 0.000 1.137 75 S HN 0.902 nan 8.310 nan 0.000 0.470 76 T N -1.298 113.298 114.554 0.070 0.000 2.841 76 T HA 0.840 5.190 4.350 0.000 0.000 0.296 76 T C -1.248 173.367 174.700 -0.141 0.000 1.166 76 T CA -0.728 61.330 62.100 -0.069 0.000 1.007 76 T CB 1.271 70.070 68.868 -0.114 0.000 1.253 76 T HN 1.842 nan 8.240 nan 0.000 0.511 77 Y N -1.400 118.663 120.300 -0.395 0.000 2.670 77 Y HA 0.848 5.398 4.550 -0.000 0.000 0.334 77 Y C -1.408 174.368 175.900 -0.206 0.000 1.185 77 Y CA -1.505 56.306 58.100 -0.482 0.000 1.053 77 Y CB 1.337 39.163 38.460 -1.056 0.000 1.298 77 Y HN 0.885 nan 8.280 nan 0.000 0.459 78 R N 1.059 121.531 120.500 -0.046 0.000 2.744 78 R HA 0.501 4.841 4.340 0.000 0.000 0.279 78 R C -1.156 175.334 176.300 0.316 0.000 0.977 78 R CA -0.654 55.442 56.100 -0.008 0.000 0.906 78 R CB 2.341 32.608 30.300 -0.054 0.000 1.197 78 R HN 0.714 nan 8.270 nan 0.000 0.463 79 F N 0.628 120.724 119.950 0.243 0.000 2.435 79 F HA 0.311 4.838 4.527 0.000 0.000 0.227 79 F C 0.878 176.818 175.800 0.232 0.000 1.040 79 F CA 0.137 58.295 58.000 0.264 0.000 1.025 79 F CB -0.146 39.021 39.000 0.279 0.000 1.256 79 F HN 0.421 nan 8.300 nan 0.000 0.664 80 F N 1.756 121.795 119.950 0.149 0.000 2.480 80 F HA 0.173 4.700 4.527 -0.000 0.000 0.212 80 F C 1.706 177.538 175.800 0.054 0.000 1.113 80 F CA 0.651 58.641 58.000 -0.017 0.000 0.970 80 F CB -1.006 38.021 39.000 0.045 0.000 1.177 80 F HN 0.185 nan 8.300 nan 0.000 0.663 81 N N -0.093 118.497 118.700 -0.183 0.000 2.314 81 N HA -0.061 4.679 4.740 0.000 0.000 0.200 81 N C -0.693 174.817 175.510 -0.001 0.000 1.135 81 N CA -0.119 52.773 53.050 -0.263 0.000 0.835 81 N CB -0.862 37.404 38.487 -0.368 0.000 0.989 81 N HN 0.451 nan 8.380 nan 0.000 0.478 82 Y N 1.004 121.321 120.300 0.029 0.000 2.323 82 Y HA 0.468 5.018 4.550 0.000 0.000 0.331 82 Y C -0.618 175.220 175.900 -0.104 0.000 1.092 82 Y CA -0.611 57.491 58.100 0.004 0.000 1.150 82 Y CB 1.294 39.812 38.460 0.098 0.000 1.200 82 Y HN -0.101 nan 8.280 nan 0.000 0.472 83 S N 4.196 119.325 115.700 -0.951 0.000 2.519 83 S HA 0.356 4.826 4.470 0.000 0.000 0.309 83 S C -0.758 173.099 174.600 -1.240 0.000 1.100 83 S CA -0.907 56.804 58.200 -0.816 0.000 1.059 83 S CB 1.035 63.944 63.200 -0.486 0.000 1.008 83 S HN 0.822 nan 8.310 nan 0.000 0.478 84 S N 2.768 117.880 115.700 -0.981 0.000 2.632 84 S HA 0.714 5.184 4.470 0.000 0.000 0.267 84 S C 0.831 175.026 174.600 -0.674 0.000 1.276 84 S CA -0.404 57.350 58.200 -0.743 0.000 0.998 84 S CB 0.646 63.411 63.200 -0.725 0.000 0.953 84 S HN 0.763 nan 8.310 nan 0.000 0.547 85 G N -0.149 108.324 108.800 -0.544 0.000 2.516 85 G HA2 0.489 4.449 3.960 0.000 0.000 0.276 85 G HA3 0.489 4.449 3.960 0.000 0.000 0.276 85 G C -0.922 173.466 174.900 -0.853 0.000 1.390 85 G CA -0.947 43.703 45.100 -0.750 0.000 1.050 85 G HN 0.597 nan 8.290 nan 0.000 0.519 86 F N -0.056 119.807 119.950 -0.146 0.000 2.404 86 F HA 0.450 4.977 4.527 -0.000 0.000 0.358 86 F C 0.529 176.098 175.800 -0.384 0.000 1.120 86 F CA -0.551 57.300 58.000 -0.250 0.000 1.144 86 F CB 1.000 39.872 39.000 -0.213 0.000 1.133 86 F HN 0.001 nan 8.300 nan 0.000 0.495 87 I N 4.002 124.367 120.570 -0.343 0.000 2.353 87 I HA 0.299 4.469 4.170 0.000 0.000 0.293 87 I C -0.554 175.065 176.117 -0.831 0.000 0.992 87 I CA -0.532 60.475 61.300 -0.487 0.000 1.268 87 I CB 0.846 38.663 38.000 -0.306 0.000 1.387 87 I HN 0.537 nan 8.210 nan 0.000 0.478 88 H N 4.337 122.819 119.070 -0.982 0.000 2.495 88 H HA 0.553 5.109 4.556 0.000 0.000 0.348 88 H C -0.903 173.694 175.328 -1.219 0.000 1.113 88 H CA -0.607 54.734 56.048 -1.179 0.000 1.195 88 H CB 1.198 29.723 29.762 -2.062 0.000 1.521 88 H HN 0.425 nan 8.280 nan 0.000 0.509 89 H N 1.941 120.747 119.070 -0.440 0.000 2.924 89 H HA 0.377 4.933 4.556 0.000 0.000 0.333 89 H C -0.825 174.415 175.328 -0.147 0.000 0.979 89 H CA -0.550 55.306 56.048 -0.320 0.000 1.326 89 H CB 1.745 31.281 29.762 -0.376 0.000 1.600 89 H HN 0.614 nan 8.280 nan 0.000 0.520 90 T N 2.722 117.308 114.554 0.053 0.000 2.921 90 T HA 0.266 4.616 4.350 0.000 0.000 0.297 90 T C 0.015 174.713 174.700 -0.003 0.000 1.013 90 T CA -0.612 61.529 62.100 0.068 0.000 0.990 90 T CB 1.691 70.667 68.868 0.180 0.000 1.023 90 T HN 0.384 nan 8.240 nan 0.000 0.447 91 T N 3.845 118.376 114.554 -0.038 0.000 2.743 91 T HA 0.503 4.853 4.350 0.000 0.000 0.292 91 T C 0.341 174.953 174.700 -0.146 0.000 0.972 91 T CA -0.477 61.559 62.100 -0.106 0.000 0.967 91 T CB 0.187 68.993 68.868 -0.102 0.000 0.926 91 T HN 0.426 nan 8.240 nan 0.000 0.459 92 I N 4.170 124.588 120.570 -0.253 0.000 2.342 92 I HA 0.414 4.584 4.170 0.000 0.000 0.291 92 I C 0.856 176.785 176.117 -0.313 0.000 1.010 92 I CA -0.525 60.543 61.300 -0.387 0.000 1.308 92 I CB 0.847 38.453 38.000 -0.657 0.000 1.400 92 I HN 0.428 nan 8.210 nan 0.000 0.488 93 R N 3.950 124.316 120.500 -0.225 0.000 3.084 93 R HA 0.481 4.821 4.340 0.000 0.000 0.234 93 R C -0.222 176.009 176.300 -0.115 0.000 1.433 93 R CA -1.126 54.882 56.100 -0.154 0.000 1.053 93 R CB 0.621 30.867 30.300 -0.091 0.000 1.449 93 R HN 0.363 nan 8.270 nan 0.000 0.505 94 K N 0.880 121.230 120.400 -0.082 0.000 3.078 94 K HA -0.219 4.101 4.320 0.000 0.000 0.261 94 K C -0.483 176.090 176.600 -0.046 0.000 0.947 94 K CA 0.433 56.691 56.287 -0.049 0.000 0.702 94 K CB -1.722 30.783 32.500 0.008 0.000 1.318 94 K HN 0.346 nan 8.250 nan 0.000 0.473 95 L N 0.493 121.640 121.223 -0.127 0.000 2.456 95 L HA 0.234 4.574 4.340 0.000 0.000 0.257 95 L C 0.804 177.626 176.870 -0.079 0.000 1.162 95 L CA -0.548 54.224 54.840 -0.113 0.000 0.808 95 L CB 0.612 42.497 42.059 -0.291 0.000 1.136 95 L HN 0.061 nan 8.230 nan 0.000 0.466 96 K N 0.358 120.840 120.400 0.136 0.000 2.098 96 K HA 0.358 4.678 4.320 0.000 0.000 0.261 96 K C -1.134 175.519 176.600 0.088 0.000 0.987 96 K CA -0.588 55.746 56.287 0.079 0.000 0.916 96 K CB 0.858 33.474 32.500 0.192 0.000 1.039 96 K HN 0.152 nan 8.250 nan 0.000 0.455 97 Y N 1.259 121.658 120.300 0.165 0.000 2.357 97 Y HA -0.058 4.492 4.550 0.000 0.000 0.340 97 Y C 1.019 177.006 175.900 0.145 0.000 1.260 97 Y CA -0.149 58.037 58.100 0.143 0.000 1.425 97 Y CB 0.277 38.795 38.460 0.097 0.000 1.326 97 Y HN 0.756 nan 8.280 nan 0.000 0.580 98 N N 0.229 119.138 118.700 0.347 0.000 2.702 98 N HA -0.247 4.493 4.740 0.000 0.000 0.255 98 N C -1.001 174.611 175.510 0.170 0.000 0.983 98 N CA 1.221 54.410 53.050 0.231 0.000 0.768 98 N CB -0.738 37.854 38.487 0.175 0.000 0.918 98 N HN 0.790 nan 8.380 nan 0.000 0.540 99 T N -1.130 113.535 114.554 0.187 0.000 2.912 99 T HA 0.383 4.733 4.350 0.000 0.000 0.299 99 T C -0.581 174.112 174.700 -0.011 0.000 1.052 99 T CA -0.949 61.178 62.100 0.045 0.000 0.996 99 T CB 1.155 70.001 68.868 -0.037 0.000 1.070 99 T HN 0.370 nan 8.240 nan 0.000 0.465 100 K N 3.183 123.491 120.400 -0.154 0.000 2.298 100 K HA 0.389 4.709 4.320 0.000 0.000 0.280 100 K C -1.462 174.834 176.600 -0.506 0.000 1.032 100 K CA -0.319 55.827 56.287 -0.235 0.000 0.958 100 K CB 0.389 32.745 32.500 -0.240 0.000 0.978 100 K HN 0.637 nan 8.250 nan 0.000 0.472 101 Y N 2.293 122.259 120.300 -0.558 0.000 2.462 101 Y HA 0.301 4.851 4.550 0.000 0.000 0.346 101 Y C -1.001 174.337 175.900 -0.938 0.000 0.976 101 Y CA -0.632 57.048 58.100 -0.700 0.000 1.044 101 Y CB 1.542 39.483 38.460 -0.865 0.000 1.230 101 Y HN 0.470 nan 8.280 nan 0.000 0.455 102 Y N 2.485 122.437 120.300 -0.581 0.000 2.420 102 Y HA 0.506 5.056 4.550 -0.000 0.000 0.334 102 Y C -0.774 174.721 175.900 -0.676 0.000 1.094 102 Y CA -0.956 56.679 58.100 -0.774 0.000 1.126 102 Y CB 1.523 39.204 38.460 -1.299 0.000 1.217 102 Y HN 0.523 nan 8.280 nan 0.000 0.462 103 Y N -1.249 118.854 120.300 -0.328 0.000 2.562 103 Y HA 0.751 5.301 4.550 0.000 0.000 0.345 103 Y C -1.516 174.371 175.900 -0.023 0.000 1.045 103 Y CA -1.499 56.531 58.100 -0.115 0.000 1.028 103 Y CB 1.486 39.997 38.460 0.085 0.000 1.297 103 Y HN 0.549 nan 8.280 nan 0.000 0.463 104 E N 2.203 122.473 120.200 0.117 0.000 2.266 104 E HA 0.693 5.043 4.350 0.000 0.000 0.268 104 E C -1.531 175.057 176.600 -0.019 0.000 0.879 104 E CA -1.250 55.160 56.400 0.018 0.000 0.762 104 E CB 3.295 33.059 29.700 0.106 0.000 1.199 104 E HN 0.524 nan 8.360 nan 0.000 0.422 105 V N 0.669 120.476 119.914 -0.178 0.000 2.960 105 V HA 0.624 4.744 4.120 0.000 0.000 0.315 105 V C 0.583 176.447 176.094 -0.383 0.000 1.087 105 V CA 0.227 62.207 62.300 -0.533 0.000 0.982 105 V CB 1.813 32.993 31.823 -1.070 0.000 1.039 105 V HN 0.987 nan 8.190 nan 0.000 0.437 106 G N 2.714 111.289 108.800 -0.375 0.000 2.212 106 G HA2 -0.193 3.767 3.960 0.000 0.000 0.255 106 G HA3 -0.193 3.767 3.960 0.000 0.000 0.255 106 G C 0.454 175.328 174.900 -0.043 0.000 1.062 106 G CA 0.424 45.446 45.100 -0.130 0.000 0.815 106 G HN 0.665 nan 8.290 nan 0.000 0.497 107 L N -1.205 120.003 121.223 -0.024 0.000 2.127 107 L HA -0.161 4.179 4.340 0.000 0.000 0.211 107 L C 3.419 180.309 176.870 0.034 0.000 1.089 107 L CA 2.441 57.290 54.840 0.016 0.000 0.757 107 L CB -1.005 41.077 42.059 0.039 0.000 0.899 107 L HN 0.583 nan 8.230 nan 0.000 0.434 108 R N 0.858 121.386 120.500 0.047 0.000 2.082 108 R HA -0.182 4.158 4.340 0.000 0.000 0.234 108 R C 1.539 177.880 176.300 0.067 0.000 1.136 108 R CA 2.332 58.468 56.100 0.060 0.000 0.935 108 R CB -1.363 28.980 30.300 0.073 0.000 0.842 108 R HN 0.607 nan 8.270 nan 0.000 0.430 109 N N -2.059 116.689 118.700 0.081 0.000 2.262 109 N HA 0.154 4.894 4.740 0.000 0.000 0.145 109 N C -0.212 175.344 175.510 0.076 0.000 1.399 109 N CA 0.183 53.299 53.050 0.109 0.000 1.086 109 N CB -0.072 38.547 38.487 0.220 0.000 1.203 109 N HN 0.198 nan 8.380 nan 0.000 0.365 110 T N 1.616 116.219 114.554 0.082 0.000 2.834 110 T HA 0.304 4.654 4.350 0.000 0.000 0.298 110 T C -0.417 174.287 174.700 0.006 0.000 0.966 110 T CA 0.193 62.321 62.100 0.046 0.000 1.141 110 T CB 0.319 69.218 68.868 0.053 0.000 0.905 110 T HN 0.144 nan 8.240 nan 0.000 0.535 111 T N 4.945 119.492 114.554 -0.012 0.000 2.895 111 T HA 0.589 4.939 4.350 0.000 0.000 0.283 111 T C 0.161 174.816 174.700 -0.074 0.000 1.014 111 T CA -0.883 61.191 62.100 -0.044 0.000 1.037 111 T CB 1.090 69.941 68.868 -0.028 0.000 1.006 111 T HN 0.417 nan 8.240 nan 0.000 0.468 112 R N 1.026 121.459 120.500 -0.112 0.000 2.621 112 R HA 0.536 4.876 4.340 0.000 0.000 0.284 112 R C -0.650 175.446 176.300 -0.340 0.000 0.998 112 R CA -0.894 55.076 56.100 -0.216 0.000 0.895 112 R CB 2.626 32.850 30.300 -0.126 0.000 1.195 112 R HN 0.464 nan 8.270 nan 0.000 0.450 113 R N 2.830 123.005 120.500 -0.542 0.000 2.532 113 R HA 0.565 4.905 4.340 0.000 0.000 0.295 113 R C -1.176 174.567 176.300 -0.929 0.000 0.968 113 R CA -0.184 55.608 56.100 -0.512 0.000 0.916 113 R CB 0.825 30.987 30.300 -0.230 0.000 1.124 113 R HN 0.418 nan 8.270 nan 0.000 0.463 114 F N -0.086 119.529 119.950 -0.559 0.000 2.894 114 F HA 0.538 5.065 4.527 0.000 0.000 0.332 114 F C -0.182 175.379 175.800 -0.398 0.000 1.192 114 F CA -0.572 57.108 58.000 -0.534 0.000 0.980 114 F CB 1.934 40.339 39.000 -0.992 0.000 1.448 114 F HN 0.676 nan 8.300 nan 0.000 0.514 115 S N 0.083 115.866 115.700 0.137 0.000 2.615 115 S HA 0.895 5.365 4.470 0.000 0.000 0.269 115 S C -1.629 173.153 174.600 0.304 0.000 1.161 115 S CA -0.796 57.407 58.200 0.006 0.000 0.817 115 S CB 2.456 65.452 63.200 -0.341 0.000 1.131 115 S HN 1.072 nan 8.310 nan 0.000 0.467 116 F N -1.548 118.505 119.950 0.172 0.000 2.741 116 F HA 0.775 5.302 4.527 0.000 0.000 0.311 116 F C -2.036 173.850 175.800 0.143 0.000 1.149 116 F CA -1.489 56.620 58.000 0.183 0.000 0.930 116 F CB 0.708 39.811 39.000 0.172 0.000 1.312 116 F HN 0.594 nan 8.300 nan 0.000 0.450 117 I N 2.325 123.168 120.570 0.455 0.000 2.382 117 I HA 0.323 4.493 4.170 0.000 0.000 0.285 117 I C -0.023 176.351 176.117 0.427 0.000 1.007 117 I CA -0.878 60.628 61.300 0.343 0.000 1.142 117 I CB 2.017 40.133 38.000 0.195 0.000 1.289 117 I HN 0.837 nan 8.210 nan 0.000 0.453 118 T N 4.790 119.636 114.554 0.487 0.000 2.946 118 T HA 0.167 4.517 4.350 0.000 0.000 0.311 118 T C -2.074 172.822 174.700 0.326 0.000 1.063 118 T CA -0.994 61.331 62.100 0.374 0.000 1.139 118 T CB 0.343 69.422 68.868 0.352 0.000 0.994 118 T HN 0.342 nan 8.240 nan 0.000 0.547 119 P HA 0.264 nan 4.420 nan 0.000 0.273 119 P C -2.574 174.873 177.300 0.244 0.000 1.250 119 P CA -1.625 61.612 63.100 0.228 0.000 0.793 119 P CB -0.339 31.338 31.700 -0.039 0.000 1.011 120 P HA 0.115 nan 4.420 nan 0.000 0.276 120 P C -0.088 177.086 177.300 -0.210 0.000 1.252 120 P CA -0.268 62.868 63.100 0.061 0.000 0.802 120 P CB 0.480 32.212 31.700 0.054 0.000 1.035 121 Q N 0.715 120.141 119.800 -0.622 0.000 2.369 121 Q HA 0.051 4.391 4.340 0.000 0.000 0.295 121 Q C -0.012 175.715 176.000 -0.455 0.000 1.075 121 Q CA 0.137 55.240 55.803 -1.168 0.000 0.941 121 Q CB 0.189 28.330 28.738 -0.996 0.000 1.260 121 Q HN 0.526 nan 8.270 nan 0.000 0.417 122 T N 0.714 115.069 114.554 -0.332 0.000 2.940 122 T HA 0.528 4.878 4.350 0.000 0.000 0.309 122 T C 0.314 174.962 174.700 -0.087 0.000 1.056 122 T CA -0.115 61.909 62.100 -0.127 0.000 1.137 122 T CB 1.060 69.898 68.868 -0.051 0.000 0.976 122 T HN 0.719 nan 8.240 nan 0.000 0.547 123 G N 1.196 109.980 108.800 -0.026 0.000 2.576 123 G HA2 0.468 4.428 3.960 0.000 0.000 0.290 123 G HA3 0.468 4.428 3.960 0.000 0.000 0.290 123 G C -0.064 174.843 174.900 0.012 0.000 1.442 123 G CA -0.849 44.243 45.100 -0.013 0.000 0.792 123 G HN 0.619 nan 8.290 nan 0.000 0.491 124 L N -0.043 121.163 121.223 -0.029 0.000 1.994 124 L HA 0.144 4.484 4.340 0.000 0.000 0.208 124 L C 1.262 178.091 176.870 -0.068 0.000 1.071 124 L CA 1.754 56.532 54.840 -0.103 0.000 0.745 124 L CB -0.057 41.862 42.059 -0.234 0.000 0.892 124 L HN 0.527 nan 8.230 nan 0.000 0.431 125 D N -0.501 119.873 120.400 -0.044 0.000 3.058 125 D HA 0.164 4.804 4.640 0.000 0.000 0.272 125 D C -0.580 175.753 176.300 0.055 0.000 1.350 125 D CA 0.054 54.061 54.000 0.013 0.000 0.863 125 D CB 0.604 41.391 40.800 -0.022 0.000 1.064 125 D HN -0.050 nan 8.370 nan 0.000 0.488 126 V N 3.725 123.688 119.914 0.083 0.000 2.348 126 V HA 0.213 4.333 4.120 0.000 0.000 0.270 126 V C -1.856 174.320 176.094 0.136 0.000 1.037 126 V CA -1.382 60.969 62.300 0.085 0.000 0.872 126 V CB 1.438 33.294 31.823 0.055 0.000 1.002 126 V HN 0.094 nan 8.190 nan 0.000 0.464 127 P HA 0.328 nan 4.420 nan 0.000 0.275 127 P C -1.399 176.001 177.300 0.166 0.000 1.228 127 P CA -0.195 62.973 63.100 0.114 0.000 0.786 127 P CB 1.142 32.881 31.700 0.065 0.000 0.927 128 Y N -0.444 119.794 120.300 -0.104 0.000 2.565 128 Y HA 0.346 4.896 4.550 0.000 0.000 0.330 128 Y C -0.926 174.779 175.900 -0.325 0.000 1.150 128 Y CA -0.423 57.532 58.100 -0.243 0.000 1.055 128 Y CB 1.973 40.226 38.460 -0.344 0.000 1.337 128 Y HN 0.396 nan 8.280 nan 0.000 0.457 129 T N 5.241 119.413 114.554 -0.637 0.000 2.815 129 T HA 0.646 4.996 4.350 0.000 0.000 0.289 129 T C -1.593 172.878 174.700 -0.381 0.000 1.000 129 T CA -0.207 61.665 62.100 -0.381 0.000 0.958 129 T CB -0.186 68.523 68.868 -0.265 0.000 0.944 129 T HN 0.300 nan 8.240 nan 0.000 0.442 130 F N 3.072 123.080 119.950 0.098 0.000 2.420 130 F HA 0.638 5.165 4.527 0.000 0.000 0.342 130 F C 1.164 177.007 175.800 0.072 0.000 1.113 130 F CA -0.608 57.460 58.000 0.113 0.000 1.059 130 F CB 1.637 40.726 39.000 0.147 0.000 1.128 130 F HN 0.730 nan 8.300 nan 0.000 0.475 131 G N 3.098 112.039 108.800 0.234 0.000 2.425 131 G HA2 0.607 4.567 3.960 0.000 0.000 0.302 131 G HA3 0.607 4.567 3.960 0.000 0.000 0.302 131 G C -1.377 173.443 174.900 -0.134 0.000 1.159 131 G CA -0.558 44.618 45.100 0.128 0.000 0.865 131 G HN 0.559 nan 8.290 nan 0.000 0.515 132 L N 1.496 122.646 121.223 -0.121 0.000 2.349 132 L HA 0.552 4.892 4.340 0.000 0.000 0.278 132 L C -0.433 176.346 176.870 -0.151 0.000 0.996 132 L CA -0.384 54.315 54.840 -0.236 0.000 0.825 132 L CB 1.763 43.626 42.059 -0.327 0.000 1.243 132 L HN 0.326 nan 8.230 nan 0.000 0.412 133 I N 2.500 122.921 120.570 -0.249 0.000 2.569 133 I HA 0.655 4.825 4.170 0.000 0.000 0.290 133 I C -0.031 175.879 176.117 -0.346 0.000 1.088 133 I CA -0.531 60.664 61.300 -0.176 0.000 1.047 133 I CB 2.227 40.111 38.000 -0.194 0.000 1.237 133 I HN 0.620 nan 8.210 nan 0.000 0.421 134 G N 2.180 110.871 108.800 -0.182 0.000 2.638 134 G HA2 0.541 4.501 3.960 0.000 0.000 0.302 134 G HA3 0.541 4.501 3.960 0.000 0.000 0.302 134 G C -1.100 173.820 174.900 0.033 0.000 1.365 134 G CA -0.461 44.488 45.100 -0.252 0.000 0.987 134 G HN 0.730 nan 8.290 nan 0.000 0.495 135 D N -0.254 120.225 120.400 0.133 0.000 2.737 135 D HA -0.187 4.453 4.640 0.000 0.000 0.238 135 D C 1.220 177.811 176.300 0.486 0.000 1.157 135 D CA 0.603 54.892 54.000 0.482 0.000 0.694 135 D CB -0.602 40.522 40.800 0.539 0.000 1.021 135 D HN 0.334 nan 8.370 nan 0.000 0.420 136 L N 0.368 122.005 121.223 0.690 0.000 2.023 136 L HA 0.174 4.514 4.340 0.000 0.000 0.205 136 L C 1.725 178.914 176.870 0.530 0.000 1.073 136 L CA 2.648 57.898 54.840 0.684 0.000 0.745 136 L CB -0.762 41.936 42.059 1.065 0.000 0.900 136 L HN 0.654 nan 8.230 nan 0.000 0.435 137 G N -0.404 108.782 108.800 0.643 0.000 2.645 137 G HA2 -0.323 3.637 3.960 0.000 0.000 0.246 137 G HA3 -0.323 3.637 3.960 0.000 0.000 0.246 137 G C -0.159 175.055 174.900 0.522 0.000 1.322 137 G CA 0.294 45.589 45.100 0.324 0.000 0.898 137 G HN 0.872 nan 8.290 nan 0.000 0.573 138 Q N -1.205 118.724 119.800 0.215 0.000 2.409 138 Q HA 0.541 4.881 4.340 0.000 0.000 0.345 138 Q C 0.266 176.168 176.000 -0.163 0.000 0.847 138 Q CA 0.218 56.062 55.803 0.068 0.000 1.092 138 Q CB 0.418 29.307 28.738 0.252 0.000 1.377 138 Q HN 1.295 nan 8.270 nan 0.000 0.399 139 S N -0.978 114.605 115.700 -0.194 0.000 2.719 139 S HA 0.487 4.957 4.470 0.000 0.000 0.285 139 S C 0.494 174.869 174.600 -0.375 0.000 1.137 139 S CA -0.609 57.423 58.200 -0.279 0.000 1.012 139 S CB 0.196 63.291 63.200 -0.174 0.000 1.134 139 S HN 0.243 nan 8.310 nan 0.000 0.544 140 F N 1.127 120.981 119.950 -0.160 0.000 2.186 140 F HA -0.001 4.526 4.527 0.000 0.000 0.299 140 F C 2.273 177.968 175.800 -0.175 0.000 1.090 140 F CA 1.228 59.135 58.000 -0.156 0.000 1.307 140 F CB -0.564 38.367 39.000 -0.115 0.000 1.019 140 F HN 0.509 nan 8.300 nan 0.000 0.489 141 D N -0.255 120.072 120.400 -0.122 0.000 2.144 141 D HA -0.137 4.503 4.640 0.000 0.000 0.199 141 D C 2.320 178.494 176.300 -0.210 0.000 0.984 141 D CA 1.573 55.368 54.000 -0.341 0.000 0.834 141 D CB -0.408 39.810 40.800 -0.970 0.000 0.955 141 D HN 0.198 nan 8.370 nan 0.000 0.465 142 S N 1.026 116.646 115.700 -0.135 0.000 2.370 142 S HA -0.194 4.276 4.470 0.000 0.000 0.226 142 S C 1.754 176.506 174.600 0.254 0.000 1.033 142 S CA 1.091 59.346 58.200 0.092 0.000 1.011 142 S CB -0.313 62.978 63.200 0.152 0.000 0.852 142 S HN 0.225 nan 8.310 nan 0.000 0.457 143 N N 1.080 119.867 118.700 0.146 0.000 2.166 143 N HA -0.075 4.665 4.740 0.000 0.000 0.186 143 N C 1.626 177.250 175.510 0.190 0.000 1.019 143 N CA 1.715 54.920 53.050 0.258 0.000 0.856 143 N CB -0.652 37.879 38.487 0.074 0.000 0.993 143 N HN 0.316 nan 8.380 nan 0.000 0.426 144 T N -0.707 113.901 114.554 0.090 0.000 2.708 144 T HA -0.089 4.261 4.350 0.000 0.000 0.266 144 T C 1.686 176.370 174.700 -0.026 0.000 1.037 144 T CA 1.870 63.992 62.100 0.036 0.000 1.146 144 T CB -0.719 68.121 68.868 -0.047 0.000 0.865 144 T HN 0.332 nan 8.240 nan 0.000 0.435 145 T N 2.541 117.083 114.554 -0.020 0.000 2.684 145 T HA -0.080 4.270 4.350 0.000 0.000 0.267 145 T C 1.877 176.617 174.700 0.067 0.000 1.036 145 T CA 0.950 63.059 62.100 0.016 0.000 1.148 145 T CB -0.517 68.419 68.868 0.114 0.000 0.863 145 T HN 0.101 nan 8.240 nan 0.000 0.436 146 L N 1.116 122.424 121.223 0.141 0.000 2.083 146 L HA -0.023 4.317 4.340 0.000 0.000 0.209 146 L C 2.497 179.461 176.870 0.157 0.000 1.083 146 L CA 1.576 56.507 54.840 0.152 0.000 0.752 146 L CB -0.919 41.215 42.059 0.126 0.000 0.899 146 L HN 0.103 nan 8.230 nan 0.000 0.433 147 S N -1.227 114.574 115.700 0.169 0.000 2.348 147 S HA -0.219 4.251 4.470 0.000 0.000 0.221 147 S C 1.839 176.550 174.600 0.185 0.000 1.033 147 S CA 1.396 59.699 58.200 0.171 0.000 1.010 147 S CB -0.604 62.718 63.200 0.203 0.000 0.891 147 S HN 0.638 nan 8.310 nan 0.000 0.442 148 H N -1.389 117.699 119.070 0.029 0.000 2.353 148 H HA -0.181 4.375 4.556 0.000 0.000 0.298 148 H C 2.147 177.441 175.328 -0.057 0.000 1.103 148 H CA 1.871 57.938 56.048 0.031 0.000 1.293 148 H CB -0.242 29.605 29.762 0.142 0.000 1.372 148 H HN 0.453 nan 8.280 nan 0.000 0.501 149 Y N 2.021 122.169 120.300 -0.253 0.000 2.181 149 Y HA -0.188 4.362 4.550 0.000 0.000 0.288 149 Y C 2.154 177.988 175.900 -0.111 0.000 1.146 149 Y CA 1.487 59.357 58.100 -0.382 0.000 1.164 149 Y CB -0.102 38.080 38.460 -0.462 0.000 0.982 149 Y HN 0.179 nan 8.280 nan 0.000 0.515 150 E N -0.198 119.932 120.200 -0.117 0.000 2.204 150 E HA -0.122 4.228 4.350 0.000 0.000 0.194 150 E C 1.746 178.250 176.600 -0.159 0.000 0.989 150 E CA 1.148 57.459 56.400 -0.148 0.000 0.824 150 E CB -0.134 29.566 29.700 -0.001 0.000 0.756 150 E HN 0.485 nan 8.360 nan 0.000 0.477 151 L N 0.843 121.999 121.223 -0.112 0.000 2.592 151 L HA 0.105 4.445 4.340 0.000 0.000 0.227 151 L C 1.044 177.839 176.870 -0.126 0.000 1.127 151 L CA -0.441 54.335 54.840 -0.107 0.000 0.884 151 L CB 0.324 42.331 42.059 -0.087 0.000 1.065 151 L HN -0.082 nan 8.230 nan 0.000 0.457 152 S N 1.544 117.153 115.700 -0.152 0.000 2.563 152 S HA 0.020 4.490 4.470 0.000 0.000 0.294 152 S C -0.751 173.771 174.600 -0.130 0.000 1.279 152 S CA -1.075 57.051 58.200 -0.123 0.000 1.069 152 S CB 0.677 63.790 63.200 -0.145 0.000 0.828 152 S HN 0.110 nan 8.310 nan 0.000 0.497 153 P HA -0.139 nan 4.420 nan 0.000 0.215 153 P C -0.378 176.863 177.300 -0.097 0.000 1.153 153 P CA 1.234 64.280 63.100 -0.091 0.000 0.853 153 P CB -0.183 31.472 31.700 -0.075 0.000 0.788 154 K N 1.841 122.180 120.400 -0.102 0.000 2.284 154 K HA 0.292 4.612 4.320 0.000 0.000 0.287 154 K C -0.116 176.392 176.600 -0.153 0.000 1.081 154 K CA -0.860 55.361 56.287 -0.110 0.000 0.910 154 K CB 0.176 32.616 32.500 -0.099 0.000 1.088 154 K HN -0.058 nan 8.250 nan 0.000 0.478 155 K N 1.312 121.614 120.400 -0.165 0.000 2.379 155 K HA 0.190 4.510 4.320 0.000 0.000 0.284 155 K C 0.221 176.682 176.600 -0.233 0.000 1.044 155 K CA -0.413 55.746 56.287 -0.213 0.000 0.974 155 K CB 0.725 33.122 32.500 -0.171 0.000 0.962 155 K HN 0.632 nan 8.250 nan 0.000 0.474 156 G N 2.345 110.963 108.800 -0.302 0.000 2.403 156 G HA2 0.097 4.057 3.960 0.000 0.000 0.259 156 G HA3 0.097 4.057 3.960 0.000 0.000 0.259 156 G C -0.295 174.543 174.900 -0.103 0.000 1.244 156 G CA -0.722 44.292 45.100 -0.142 0.000 0.849 156 G HN 0.813 nan 8.290 nan 0.000 0.532 157 Q N -0.152 119.529 119.800 -0.198 0.000 2.317 157 Q HA 0.166 4.506 4.340 0.000 0.000 0.220 157 Q C 0.024 176.061 176.000 0.062 0.000 0.873 157 Q CA 0.555 56.232 55.803 -0.210 0.000 0.936 157 Q CB 1.031 29.319 28.738 -0.751 0.000 1.105 157 Q HN 0.487 nan 8.270 nan 0.000 0.520 158 T N 0.158 114.805 114.554 0.153 0.000 3.159 158 T HA 0.294 4.644 4.350 0.000 0.000 0.343 158 T C -1.219 173.604 174.700 0.205 0.000 1.364 158 T CA -0.488 61.796 62.100 0.307 0.000 1.102 158 T CB 2.281 71.484 68.868 0.558 0.000 1.263 158 T HN -0.194 nan 8.240 nan 0.000 0.477 159 V N 4.104 123.957 119.914 -0.102 0.000 2.539 159 V HA 0.527 4.647 4.120 0.000 0.000 0.292 159 V C -0.254 175.647 176.094 -0.321 0.000 1.045 159 V CA -0.742 61.255 62.300 -0.505 0.000 0.945 159 V CB 1.454 32.320 31.823 -1.595 0.000 0.993 159 V HN 0.671 nan 8.190 nan 0.000 0.464 160 L N 5.059 126.112 121.223 -0.284 0.000 2.301 160 L HA 0.442 4.782 4.340 0.000 0.000 0.278 160 L C -0.745 176.016 176.870 -0.182 0.000 1.022 160 L CA -0.213 54.503 54.840 -0.207 0.000 0.854 160 L CB 0.840 42.728 42.059 -0.284 0.000 1.226 160 L HN 0.516 nan 8.230 nan 0.000 0.429 161 F N 3.143 122.981 119.950 -0.187 0.000 2.421 161 F HA 0.173 4.700 4.527 0.000 0.000 0.358 161 F C 0.722 176.613 175.800 0.152 0.000 1.115 161 F CA 0.020 58.024 58.000 0.007 0.000 1.160 161 F CB 1.516 40.642 39.000 0.209 0.000 1.123 161 F HN 0.110 nan 8.300 nan 0.000 0.508 162 V N 6.567 126.321 119.914 -0.267 0.000 3.337 162 V HA 0.444 4.564 4.120 0.000 0.000 0.343 162 V C 0.443 176.629 176.094 0.153 0.000 1.302 162 V CA 1.010 63.300 62.300 -0.017 0.000 1.268 162 V CB -1.041 30.768 31.823 -0.023 0.000 1.185 162 V HN 1.115 nan 8.190 nan 0.000 0.447 163 G N 0.370 109.276 108.800 0.177 0.000 2.650 163 G HA2 0.043 4.003 3.960 0.000 0.000 0.686 163 G HA3 0.043 4.003 3.960 0.000 0.000 0.686 163 G C -0.655 174.358 174.900 0.188 0.000 1.205 163 G CA -0.454 44.776 45.100 0.217 0.000 0.781 163 G HN 0.475 nan 8.290 nan 0.000 0.648 164 D N -0.769 119.629 120.400 -0.003 0.000 4.248 164 D HA -0.108 4.532 4.640 0.000 0.000 0.248 164 D C 1.099 177.506 176.300 0.178 0.000 1.056 164 D CA 1.258 55.206 54.000 -0.086 0.000 1.191 164 D CB -0.899 39.920 40.800 0.032 0.000 0.870 164 D HN 0.589 nan 8.370 nan 0.000 0.410 165 L N 1.441 122.566 121.223 -0.164 0.000 2.140 165 L HA 0.081 4.421 4.340 0.000 0.000 0.201 165 L C 2.674 178.888 176.870 -1.093 0.000 1.191 165 L CA 1.669 56.131 54.840 -0.630 0.000 0.825 165 L CB -1.247 40.122 42.059 -1.151 0.000 0.970 165 L HN 0.458 nan 8.230 nan 0.000 0.477 166 S N -2.498 112.248 115.700 -1.590 0.000 2.446 166 S HA -0.130 4.340 4.470 0.000 0.000 0.225 166 S C 0.644 174.938 174.600 -0.510 0.000 1.016 166 S CA 0.285 57.688 58.200 -1.329 0.000 0.943 166 S CB -0.586 61.608 63.200 -1.676 0.000 0.786 166 S HN 0.369 nan 8.310 nan 0.000 0.508 167 Y N 0.020 119.904 120.300 -0.694 0.000 4.177 167 Y HA -0.304 4.246 4.550 0.000 0.000 0.227 167 Y C 1.598 177.298 175.900 -0.333 0.000 1.154 167 Y CA -0.093 57.738 58.100 -0.447 0.000 1.887 167 Y CB -2.160 36.100 38.460 -0.333 0.000 1.594 167 Y HN 0.449 nan 8.280 nan 0.000 0.668 168 A N 0.398 122.933 122.820 -0.476 0.000 2.067 168 A HA -0.178 4.142 4.320 0.000 0.000 0.219 168 A C 2.054 179.538 177.584 -0.168 0.000 1.158 168 A CA 1.441 53.255 52.037 -0.373 0.000 0.661 168 A CB -0.350 18.201 19.000 -0.748 0.000 0.801 168 A HN 0.612 nan 8.150 nan 0.000 0.452 169 D N -0.198 120.030 120.400 -0.286 0.000 2.384 169 D HA -0.163 4.477 4.640 0.000 0.000 0.222 169 D C 1.552 177.641 176.300 -0.351 0.000 0.976 169 D CA 0.676 54.356 54.000 -0.533 0.000 0.915 169 D CB -0.439 40.035 40.800 -0.543 0.000 0.896 169 D HN 0.500 nan 8.370 nan 0.000 0.523 170 R N -1.198 119.230 120.500 -0.120 0.000 2.276 170 R HA 0.075 4.415 4.340 0.000 0.000 0.196 170 R C 0.076 176.250 176.300 -0.209 0.000 0.961 170 R CA 0.016 56.012 56.100 -0.173 0.000 1.024 170 R CB 0.115 30.253 30.300 -0.271 0.000 0.940 170 R HN 0.184 nan 8.270 nan 0.000 0.480 171 Y N 1.574 121.792 120.300 -0.136 0.000 2.307 171 Y HA 0.196 4.746 4.550 -0.000 0.000 0.324 171 Y C -1.781 174.115 175.900 -0.005 0.000 1.238 171 Y CA -3.085 54.973 58.100 -0.070 0.000 1.280 171 Y CB 0.141 38.557 38.460 -0.073 0.000 1.248 171 Y HN -0.069 nan 8.280 nan 0.000 0.508 172 P HA -0.113 nan 4.420 nan 0.000 0.262 172 P C -0.718 176.690 177.300 0.179 0.000 1.182 172 P CA 0.563 63.739 63.100 0.126 0.000 0.761 172 P CB 0.250 32.007 31.700 0.096 0.000 0.795 173 N N 1.465 120.263 118.700 0.164 0.000 2.714 173 N HA -0.221 4.519 4.740 0.000 0.000 0.250 173 N C -0.086 175.626 175.510 0.336 0.000 1.117 173 N CA 0.551 53.700 53.050 0.164 0.000 0.719 173 N CB -1.832 36.761 38.487 0.178 0.000 1.081 173 N HN 0.720 nan 8.380 nan 0.000 0.557 174 H N -2.351 116.768 119.070 0.081 0.000 2.884 174 H HA -0.202 4.354 4.556 0.000 0.000 0.289 174 H C -0.053 175.202 175.328 -0.121 0.000 1.142 174 H CA 0.504 56.520 56.048 -0.054 0.000 1.158 174 H CB -1.058 28.532 29.762 -0.286 0.000 1.325 174 H HN 0.435 nan 8.280 nan 0.000 0.366 175 D N 1.268 121.730 120.400 0.104 0.000 8.216 175 D HA -0.168 4.472 4.640 0.000 0.000 0.154 175 D C 0.902 177.074 176.300 -0.214 0.000 1.349 175 D CA 0.732 54.725 54.000 -0.012 0.000 0.887 175 D CB -0.552 40.240 40.800 -0.013 0.000 1.719 175 D HN 0.585 nan 8.370 nan 0.000 0.984 176 N N 1.766 120.231 118.700 -0.392 0.000 2.588 176 N HA -0.125 4.615 4.740 0.000 0.000 0.190 176 N C 1.690 176.949 175.510 -0.418 0.000 1.094 176 N CA 0.046 52.758 53.050 -0.564 0.000 0.921 176 N CB 0.382 38.114 38.487 -1.258 0.000 0.959 176 N HN 0.251 nan 8.380 nan 0.000 0.448 177 V N 1.117 120.886 119.914 -0.242 0.000 2.490 177 V HA -0.173 3.947 4.120 0.000 0.000 0.250 177 V C 2.134 178.123 176.094 -0.174 0.000 1.061 177 V CA 1.359 63.624 62.300 -0.059 0.000 1.064 177 V CB -0.334 31.471 31.823 -0.029 0.000 0.670 177 V HN 0.295 nan 8.190 nan 0.000 0.461 178 R N -1.735 118.561 120.500 -0.340 0.000 2.316 178 R HA -0.107 4.233 4.340 0.000 0.000 0.202 178 R C 1.794 177.922 176.300 -0.287 0.000 1.029 178 R CA 0.702 56.528 56.100 -0.457 0.000 1.018 178 R CB -0.550 29.288 30.300 -0.770 0.000 0.888 178 R HN 0.642 nan 8.270 nan 0.000 0.471 179 W N 0.394 121.599 121.300 -0.160 0.000 2.539 179 W HA -0.011 4.649 4.660 0.000 0.000 0.281 179 W C 1.623 178.186 176.519 0.073 0.000 1.220 179 W CA 0.119 57.449 57.345 -0.026 0.000 1.332 179 W CB 0.258 29.688 29.460 -0.049 0.000 1.095 179 W HN 0.025 nan 8.180 nan 0.000 0.571 180 D N -0.421 120.122 120.400 0.240 0.000 2.144 180 D HA -0.165 4.475 4.640 0.000 0.000 0.200 180 D C 2.156 178.522 176.300 0.109 0.000 0.978 180 D CA 2.282 56.386 54.000 0.173 0.000 0.833 180 D CB -0.814 40.057 40.800 0.118 0.000 0.961 180 D HN 0.212 nan 8.370 nan 0.000 0.470 181 T N -1.955 112.563 114.554 -0.060 0.000 2.777 181 T HA -0.194 4.156 4.350 0.000 0.000 0.266 181 T C 1.936 176.667 174.700 0.051 0.000 1.040 181 T CA 0.704 62.635 62.100 -0.282 0.000 1.141 181 T CB -0.859 67.356 68.868 -1.088 0.000 0.868 181 T HN 0.206 nan 8.240 nan 0.000 0.444 182 W N 2.412 123.701 121.300 -0.019 0.000 2.363 182 W HA 0.136 4.796 4.660 0.000 0.000 0.296 182 W C 2.511 179.196 176.519 0.276 0.000 1.212 182 W CA 1.180 58.666 57.345 0.236 0.000 1.260 182 W CB -0.667 28.869 29.460 0.126 0.000 1.131 182 W HN 0.358 nan 8.180 nan 0.000 0.530 183 G N 0.198 109.256 108.800 0.429 0.000 2.418 183 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 183 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 183 G C 1.587 176.558 174.900 0.118 0.000 1.158 183 G CA 1.024 46.277 45.100 0.255 0.000 0.771 183 G HN 0.273 nan 8.290 nan 0.000 0.545 184 R N -0.843 119.768 120.500 0.185 0.000 2.090 184 R HA 0.052 4.392 4.340 0.000 0.000 0.228 184 R C 2.298 178.718 176.300 0.199 0.000 1.110 184 R CA 0.959 57.172 56.100 0.188 0.000 0.973 184 R CB -0.545 29.898 30.300 0.239 0.000 0.869 184 R HN 0.412 nan 8.270 nan 0.000 0.440 185 F N 2.501 122.513 119.950 0.104 0.000 2.095 185 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 185 F C 2.175 177.882 175.800 -0.154 0.000 1.104 185 F CA 2.063 60.079 58.000 0.026 0.000 1.232 185 F CB -0.783 38.297 39.000 0.134 0.000 0.987 185 F HN -0.042 nan 8.300 nan 0.000 0.475 186 T N -2.315 111.790 114.554 -0.748 0.000 3.085 186 T HA -0.062 4.288 4.350 0.000 0.000 0.263 186 T C 1.782 176.158 174.700 -0.540 0.000 1.127 186 T CA 0.821 62.347 62.100 -0.956 0.000 1.103 186 T CB -0.566 67.503 68.868 -1.332 0.000 0.921 186 T HN 0.551 nan 8.240 nan 0.000 0.510 187 E N 2.328 122.359 120.200 -0.283 0.000 2.086 187 E HA -0.309 4.041 4.350 0.000 0.000 0.200 187 E C 2.399 178.986 176.600 -0.022 0.000 1.012 187 E CA 1.551 57.871 56.400 -0.134 0.000 0.812 187 E CB -0.230 29.463 29.700 -0.011 0.000 0.743 187 E HN 0.710 nan 8.360 nan 0.000 0.453 188 R N 0.046 120.574 120.500 0.046 0.000 2.332 188 R HA -0.126 4.214 4.340 0.000 0.000 0.239 188 R C 1.948 178.406 176.300 0.263 0.000 1.160 188 R CA 1.659 57.879 56.100 0.200 0.000 1.020 188 R CB -0.182 30.188 30.300 0.117 0.000 0.859 188 R HN 0.040 nan 8.270 nan 0.000 0.478 189 S N -0.374 115.409 115.700 0.138 0.000 3.066 189 S HA 0.056 4.526 4.470 0.000 0.000 0.235 189 S C 1.690 176.409 174.600 0.198 0.000 0.995 189 S CA 0.220 58.581 58.200 0.270 0.000 0.835 189 S CB 0.036 63.459 63.200 0.372 0.000 0.814 189 S HN 0.133 nan 8.310 nan 0.000 0.594 190 V N 3.121 122.867 119.914 -0.280 0.000 2.688 190 V HA -0.031 4.089 4.120 0.000 0.000 0.256 190 V C 2.571 178.588 176.094 -0.127 0.000 1.084 190 V CA 1.707 63.719 62.300 -0.480 0.000 1.103 190 V CB -1.467 29.840 31.823 -0.860 0.000 0.688 190 V HN 0.586 nan 8.190 nan 0.000 0.480 191 A N -1.689 121.038 122.820 -0.155 0.000 2.169 191 A HA 0.025 4.345 4.320 0.000 0.000 0.212 191 A C 1.862 179.291 177.584 -0.258 0.000 1.153 191 A CA 0.844 52.681 52.037 -0.333 0.000 0.756 191 A CB -0.359 18.181 19.000 -0.766 0.000 0.813 191 A HN 0.589 nan 8.150 nan 0.000 0.471 192 Y N -0.267 120.154 120.300 0.203 0.000 2.535 192 Y HA 0.180 4.730 4.550 0.000 0.000 0.266 192 Y C 1.034 177.110 175.900 0.292 0.000 1.088 192 Y CA 0.367 58.636 58.100 0.282 0.000 1.285 192 Y CB 0.392 38.986 38.460 0.223 0.000 1.166 192 Y HN 0.511 nan 8.280 nan 0.000 0.525 193 Q N 0.933 120.976 119.800 0.405 0.000 2.397 193 Q HA 0.491 4.831 4.340 0.000 0.000 0.275 193 Q C -3.167 173.054 176.000 0.368 0.000 1.090 193 Q CA -2.557 53.470 55.803 0.373 0.000 0.809 193 Q CB 2.907 31.881 28.738 0.393 0.000 1.362 193 Q HN -0.165 nan 8.270 nan 0.000 0.431 194 P HA 0.109 nan 4.420 nan 0.000 0.275 194 P C -1.295 176.244 177.300 0.399 0.000 1.228 194 P CA -0.047 63.205 63.100 0.254 0.000 0.786 194 P CB 0.447 32.223 31.700 0.126 0.000 0.927 195 W N 2.155 123.348 121.300 -0.178 0.000 2.587 195 W HA 0.339 4.999 4.660 0.000 0.000 0.324 195 W C -0.358 175.789 176.519 -0.619 0.000 1.040 195 W CA -0.616 56.458 57.345 -0.452 0.000 1.222 195 W CB 1.027 29.981 29.460 -0.843 0.000 1.381 195 W HN 0.116 nan 8.180 nan 0.000 0.483 196 I N 3.124 123.576 120.570 -0.196 0.000 2.297 196 I HA 0.140 4.310 4.170 0.000 0.000 0.291 196 I C -0.342 175.821 176.117 0.076 0.000 1.033 196 I CA -1.501 59.786 61.300 -0.021 0.000 1.253 196 I CB -0.606 37.434 38.000 0.068 0.000 1.396 196 I HN 0.366 nan 8.210 nan 0.000 0.476 197 W N 5.684 127.279 121.300 0.491 0.000 2.287 197 W HA 0.377 5.037 4.660 0.000 0.000 0.313 197 W C 0.430 177.255 176.519 0.511 0.000 1.267 197 W CA -0.342 57.321 57.345 0.530 0.000 1.201 197 W CB 0.806 30.584 29.460 0.530 0.000 1.196 197 W HN 0.353 nan 8.180 nan 0.000 0.536 198 T N 2.495 117.479 114.554 0.716 0.000 2.841 198 T HA 0.599 4.949 4.350 0.000 0.000 0.283 198 T C -0.371 174.501 174.700 0.286 0.000 1.000 198 T CA -0.661 61.696 62.100 0.428 0.000 0.977 198 T CB 1.409 70.453 68.868 0.295 0.000 0.979 198 T HN 0.467 nan 8.240 nan 0.000 0.446 199 A N 2.218 125.087 122.820 0.081 0.000 2.289 199 A HA 0.776 5.096 4.320 0.000 0.000 0.298 199 A C 0.669 178.178 177.584 -0.125 0.000 1.208 199 A CA -0.419 51.444 52.037 -0.290 0.000 0.845 199 A CB 0.287 18.966 19.000 -0.535 0.000 1.125 199 A HN 0.954 nan 8.150 nan 0.000 0.517 200 G N 0.714 109.339 108.800 -0.291 0.000 2.705 200 G HA2 0.390 4.350 3.960 0.000 0.000 0.299 200 G HA3 0.390 4.350 3.960 0.000 0.000 0.299 200 G C 0.707 175.386 174.900 -0.369 0.000 1.315 200 G CA -0.028 44.726 45.100 -0.577 0.000 1.045 200 G HN 0.749 nan 8.290 nan 0.000 0.517 201 N N -0.879 117.467 118.700 -0.589 0.000 2.381 201 N HA -0.144 4.596 4.740 0.000 0.000 0.182 201 N C 1.116 176.274 175.510 -0.587 0.000 1.025 201 N CA 1.048 53.595 53.050 -0.838 0.000 0.888 201 N CB -0.337 37.607 38.487 -0.904 0.000 0.965 201 N HN 0.562 nan 8.380 nan 0.000 0.438 202 H N 0.057 118.883 119.070 -0.407 0.000 2.555 202 H HA 0.111 4.667 4.556 0.000 0.000 0.269 202 H C 0.680 175.836 175.328 -0.286 0.000 0.988 202 H CA 0.624 56.433 56.048 -0.398 0.000 1.178 202 H CB 0.557 29.920 29.762 -0.666 0.000 1.373 202 H HN 0.344 nan 8.280 nan 0.000 0.588 203 E N 0.066 120.173 120.200 -0.156 0.000 2.400 203 E HA 0.058 4.408 4.350 0.000 0.000 0.195 203 E C 2.112 178.714 176.600 0.002 0.000 1.012 203 E CA -0.120 56.286 56.400 0.010 0.000 0.875 203 E CB 0.216 29.785 29.700 -0.218 0.000 0.859 203 E HN 0.397 nan 8.360 nan 0.000 0.498 204 I N 1.296 121.695 120.570 -0.284 0.000 2.118 204 I HA -0.289 3.881 4.170 0.000 0.000 0.241 204 I C 0.339 176.296 176.117 -0.266 0.000 1.070 204 I CA 1.138 62.040 61.300 -0.664 0.000 1.327 204 I CB -0.363 37.296 38.000 -0.569 0.000 1.034 204 I HN 0.140 nan 8.210 nan 0.000 0.405 205 E N 0.391 120.568 120.200 -0.038 0.000 2.228 205 E HA -0.276 4.074 4.350 0.000 0.000 0.213 205 E C -0.352 176.431 176.600 0.306 0.000 1.282 205 E CA 0.089 56.642 56.400 0.255 0.000 0.707 205 E CB -1.795 28.117 29.700 0.354 0.000 1.150 205 E HN 0.324 nan 8.360 nan 0.000 0.362 206 F N 1.129 121.094 119.950 0.024 0.000 2.404 206 F HA 0.410 4.937 4.527 -0.000 0.000 0.359 206 F C 0.270 176.091 175.800 0.034 0.000 1.134 206 F CA -0.583 57.406 58.000 -0.019 0.000 1.160 206 F CB 0.716 39.656 39.000 -0.099 0.000 1.186 206 F HN 0.089 nan 8.300 nan 0.000 0.526 207 A N 8.421 130.994 122.820 -0.412 0.000 3.159 207 A HA 0.462 4.782 4.320 0.000 0.000 0.330 207 A C -2.165 175.090 177.584 -0.548 0.000 1.032 207 A CA -1.194 50.591 52.037 -0.419 0.000 0.841 207 A CB -0.009 18.802 19.000 -0.315 0.000 1.093 207 A HN 0.538 nan 8.150 nan 0.000 0.478 208 P HA -0.202 nan 4.420 nan 0.000 0.217 208 P C 0.928 178.047 177.300 -0.302 0.000 1.148 208 P CA 1.533 64.332 63.100 -0.503 0.000 0.828 208 P CB 0.279 31.692 31.700 -0.477 0.000 0.783 209 E N -0.030 120.005 120.200 -0.275 0.000 2.209 209 E HA -0.148 4.202 4.350 0.000 0.000 0.196 209 E C 1.448 177.910 176.600 -0.230 0.000 0.993 209 E CA 1.006 57.281 56.400 -0.207 0.000 0.819 209 E CB -0.975 28.616 29.700 -0.183 0.000 0.745 209 E HN 0.462 nan 8.360 nan 0.000 0.477 210 I N -2.778 117.604 120.570 -0.313 0.000 3.569 210 I HA 0.301 4.471 4.170 0.000 0.000 0.334 210 I C 0.046 176.046 176.117 -0.196 0.000 1.570 210 I CA -0.516 60.589 61.300 -0.325 0.000 1.082 210 I CB -0.275 37.280 38.000 -0.741 0.000 1.323 210 I HN -0.018 nan 8.210 nan 0.000 0.489 211 N N 2.656 121.243 118.700 -0.188 0.000 2.727 211 N HA -0.165 4.575 4.740 0.000 0.000 0.249 211 N C -0.635 174.744 175.510 -0.219 0.000 1.048 211 N CA 0.459 53.416 53.050 -0.155 0.000 0.714 211 N CB -0.056 38.390 38.487 -0.068 0.000 0.959 211 N HN 0.483 nan 8.380 nan 0.000 0.544 212 E N 0.441 120.436 120.200 -0.340 0.000 2.489 212 E HA 0.134 4.484 4.350 0.000 0.000 0.232 212 E C 0.832 177.291 176.600 -0.235 0.000 0.990 212 E CA -0.170 55.996 56.400 -0.389 0.000 0.768 212 E CB 0.979 30.175 29.700 -0.841 0.000 1.270 212 E HN 0.432 nan 8.360 nan 0.000 0.423 213 T N -1.533 112.968 114.554 -0.088 0.000 3.069 213 T HA 0.138 4.488 4.350 0.000 0.000 0.252 213 T C 0.558 175.386 174.700 0.214 0.000 1.053 213 T CA -0.298 61.852 62.100 0.083 0.000 0.964 213 T CB 0.286 69.215 68.868 0.101 0.000 1.005 213 T HN 0.158 nan 8.240 nan 0.000 0.532 214 E N 2.886 123.171 120.200 0.141 0.000 2.001 214 E HA 0.306 4.656 4.350 0.000 0.000 0.279 214 E C -2.630 174.055 176.600 0.142 0.000 1.045 214 E CA -2.703 53.787 56.400 0.151 0.000 0.833 214 E CB 0.700 30.491 29.700 0.152 0.000 1.077 214 E HN 0.193 nan 8.360 nan 0.000 0.397 215 P HA -0.079 nan 4.420 nan 0.000 0.264 215 P C -0.633 176.610 177.300 -0.096 0.000 1.183 215 P CA 0.266 63.229 63.100 -0.228 0.000 0.763 215 P CB 0.080 31.538 31.700 -0.404 0.000 0.807 216 F N -0.356 119.626 119.950 0.055 0.000 2.973 216 F HA -0.302 4.225 4.527 0.000 0.000 0.299 216 F C 1.825 177.748 175.800 0.205 0.000 0.737 216 F CA 1.288 59.356 58.000 0.114 0.000 1.151 216 F CB -2.153 36.833 39.000 -0.024 0.000 1.440 216 F HN 0.365 nan 8.300 nan 0.000 0.367 217 K N 0.697 121.270 120.400 0.288 0.000 2.000 217 K HA -0.205 4.115 4.320 0.000 0.000 0.218 217 K C -0.762 175.865 176.600 0.045 0.000 1.053 217 K CA 2.539 58.969 56.287 0.237 0.000 0.946 217 K CB -0.868 31.786 32.500 0.257 0.000 0.723 217 K HN 0.216 nan 8.250 nan 0.000 0.446 218 P HA -0.145 nan 4.420 nan 0.000 0.215 218 P C 1.194 178.117 177.300 -0.628 0.000 1.157 218 P CA 1.131 63.841 63.100 -0.649 0.000 0.863 218 P CB -0.142 31.245 31.700 -0.522 0.000 0.787 219 F N 1.323 120.967 119.950 -0.510 0.000 2.134 219 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 219 F C 2.195 177.922 175.800 -0.122 0.000 1.097 219 F CA 2.063 59.815 58.000 -0.413 0.000 1.264 219 F CB -0.999 37.946 39.000 -0.091 0.000 1.001 219 F HN -0.069 nan 8.300 nan 0.000 0.479 220 S N -1.096 114.526 115.700 -0.130 0.000 2.423 220 S HA -0.228 4.242 4.470 0.000 0.000 0.231 220 S C 1.912 176.350 174.600 -0.271 0.000 1.014 220 S CA 1.070 59.125 58.200 -0.241 0.000 0.965 220 S CB -1.303 61.909 63.200 0.020 0.000 0.785 220 S HN 0.534 nan 8.310 nan 0.000 0.495 221 Y N 1.762 121.896 120.300 -0.276 0.000 2.286 221 Y HA 0.232 4.782 4.550 -0.000 0.000 0.293 221 Y C 2.817 178.610 175.900 -0.179 0.000 1.124 221 Y CA 1.010 58.993 58.100 -0.194 0.000 1.178 221 Y CB -0.027 38.217 38.460 -0.360 0.000 1.010 221 Y HN 0.192 nan 8.280 nan 0.000 0.536 222 R N -1.703 118.672 120.500 -0.209 0.000 2.127 222 R HA 0.008 4.348 4.340 0.000 0.000 0.217 222 R C -0.670 175.276 176.300 -0.591 0.000 1.074 222 R CA 0.665 56.530 56.100 -0.391 0.000 0.991 222 R CB 0.058 30.018 30.300 -0.567 0.000 0.895 222 R HN 0.130 nan 8.270 nan 0.000 0.450 223 Y N 0.154 120.212 120.300 -0.403 0.000 2.326 223 Y HA 0.349 4.899 4.550 0.000 0.000 0.331 223 Y C -0.117 175.572 175.900 -0.352 0.000 0.962 223 Y CA -0.807 57.042 58.100 -0.418 0.000 1.167 223 Y CB 1.091 38.931 38.460 -1.033 0.000 1.148 223 Y HN -0.051 nan 8.280 nan 0.000 0.463 224 H N 1.631 120.519 119.070 -0.303 0.000 2.525 224 H HA 0.790 5.346 4.556 0.000 0.000 0.340 224 H C -0.747 174.478 175.328 -0.172 0.000 1.168 224 H CA -1.293 54.518 56.048 -0.396 0.000 1.247 224 H CB 2.255 31.619 29.762 -0.663 0.000 1.568 224 H HN 0.482 nan 8.280 nan 0.000 0.536 225 V N -0.386 119.435 119.914 -0.155 0.000 2.925 225 V HA 0.304 4.424 4.120 0.000 0.000 0.311 225 V C -2.627 173.270 176.094 -0.327 0.000 1.104 225 V CA -2.304 59.819 62.300 -0.295 0.000 0.954 225 V CB 2.285 33.681 31.823 -0.713 0.000 1.022 225 V HN 0.680 nan 8.190 nan 0.000 0.427 226 P HA 0.070 nan 4.420 nan 0.000 0.249 226 P C 0.648 177.770 177.300 -0.297 0.000 1.686 226 P CA 0.034 62.961 63.100 -0.289 0.000 0.873 226 P CB -0.808 30.791 31.700 -0.167 0.000 1.828 227 Y N 0.237 120.282 120.300 -0.425 0.000 2.256 227 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 227 Y C 1.572 177.355 175.900 -0.194 0.000 1.155 227 Y CA 1.162 59.059 58.100 -0.338 0.000 1.203 227 Y CB -1.393 36.768 38.460 -0.498 0.000 0.980 227 Y HN 0.020 nan 8.280 nan 0.000 0.530 228 E N 1.251 121.043 120.200 -0.681 0.000 2.268 228 E HA -0.039 4.311 4.350 0.000 0.000 0.195 228 E C 2.281 178.790 176.600 -0.151 0.000 0.995 228 E CA 0.935 57.090 56.400 -0.408 0.000 0.836 228 E CB -0.281 29.097 29.700 -0.537 0.000 0.763 228 E HN 0.626 nan 8.360 nan 0.000 0.491 229 A N 0.971 123.715 122.820 -0.128 0.000 2.070 229 A HA -0.139 4.181 4.320 0.000 0.000 0.220 229 A C 2.019 179.647 177.584 0.073 0.000 1.159 229 A CA 1.582 53.601 52.037 -0.030 0.000 0.656 229 A CB -0.308 18.674 19.000 -0.030 0.000 0.800 229 A HN 0.276 nan 8.150 nan 0.000 0.453 230 S N -2.396 113.403 115.700 0.165 0.000 2.575 230 S HA 0.363 4.833 4.470 0.000 0.000 0.237 230 S C 0.307 175.174 174.600 0.445 0.000 0.975 230 S CA 0.329 58.726 58.200 0.328 0.000 0.960 230 S CB 0.248 63.766 63.200 0.529 0.000 0.822 230 S HN 0.409 nan 8.310 nan 0.000 0.472 231 Q N 0.643 120.600 119.800 0.263 0.000 2.489 231 Q HA -0.152 4.188 4.340 0.000 0.000 0.259 231 Q C 0.157 176.371 176.000 0.355 0.000 0.934 231 Q CA 1.069 57.030 55.803 0.264 0.000 1.131 231 Q CB -2.676 26.214 28.738 0.253 0.000 1.472 231 Q HN 0.700 nan 8.270 nan 0.000 0.560 232 S N -0.856 114.978 115.700 0.224 0.000 2.617 232 S HA 0.487 4.957 4.470 0.000 0.000 0.269 232 S C 1.225 175.842 174.600 0.028 0.000 1.292 232 S CA 0.203 58.351 58.200 -0.087 0.000 1.010 232 S CB 0.935 63.775 63.200 -0.600 0.000 0.944 232 S HN 0.429 nan 8.310 nan 0.000 0.536 233 T N -0.070 114.443 114.554 -0.068 0.000 3.054 233 T HA 0.326 4.676 4.350 0.000 0.000 0.255 233 T C 0.407 174.852 174.700 -0.424 0.000 1.035 233 T CA -0.163 61.907 62.100 -0.052 0.000 0.941 233 T CB -0.007 68.894 68.868 0.055 0.000 1.026 233 T HN 0.409 nan 8.240 nan 0.000 0.533 234 S N 1.609 116.694 115.700 -1.024 0.000 2.549 234 S HA 0.533 5.003 4.470 0.000 0.000 0.280 234 S C -2.435 171.013 174.600 -1.920 0.000 1.109 234 S CA -1.599 55.639 58.200 -1.603 0.000 0.905 234 S CB 2.312 64.375 63.200 -1.894 0.000 1.081 234 S HN -0.075 nan 8.310 nan 0.000 0.477 235 P HA 0.112 nan 4.420 nan 0.000 0.241 235 P C 0.865 177.715 177.300 -0.750 0.000 1.191 235 P CA 0.551 62.798 63.100 -1.422 0.000 0.771 235 P CB -0.177 30.752 31.700 -1.286 0.000 0.929 236 F N -0.769 118.849 119.950 -0.553 0.000 2.661 236 F HA 0.090 4.617 4.527 -0.000 0.000 0.298 236 F C 0.813 176.668 175.800 0.091 0.000 1.137 236 F CA -0.396 57.484 58.000 -0.198 0.000 1.454 236 F CB -0.221 38.638 39.000 -0.235 0.000 1.103 236 F HN -0.004 nan 8.300 nan 0.000 0.577 237 W N 0.060 121.356 121.300 -0.007 0.000 3.259 237 W HA 0.582 5.242 4.660 -0.000 0.000 0.331 237 W C -1.463 174.795 176.519 -0.434 0.000 1.144 237 W CA -2.046 55.178 57.345 -0.201 0.000 1.227 237 W CB -0.160 29.167 29.460 -0.222 0.000 1.371 237 W HN 0.020 nan 8.180 nan 0.000 0.491 238 Y N -0.186 119.908 120.300 -0.344 0.000 2.852 238 Y HA 0.792 5.342 4.550 0.000 0.000 0.350 238 Y C -1.444 174.583 175.900 0.213 0.000 1.272 238 Y CA -1.467 56.443 58.100 -0.316 0.000 1.086 238 Y CB 0.849 39.230 38.460 -0.133 0.000 1.408 238 Y HN 0.666 nan 8.280 nan 0.000 0.447 239 S N 1.083 117.089 115.700 0.510 0.000 2.569 239 S HA 0.898 5.368 4.470 0.000 0.000 0.280 239 S C -1.310 173.469 174.600 0.298 0.000 1.111 239 S CA -0.394 58.047 58.200 0.401 0.000 0.887 239 S CB 1.029 64.560 63.200 0.552 0.000 1.095 239 S HN 1.222 nan 8.310 nan 0.000 0.476 240 I N -0.204 120.446 120.570 0.133 0.000 3.006 240 I HA 0.674 4.844 4.170 0.000 0.000 0.306 240 I C -1.642 174.419 176.117 -0.094 0.000 1.250 240 I CA -1.075 60.261 61.300 0.060 0.000 0.996 240 I CB 2.271 40.353 38.000 0.137 0.000 1.261 240 I HN 0.444 nan 8.210 nan 0.000 0.442 241 K N 3.031 123.376 120.400 -0.091 0.000 2.292 241 K HA 0.632 4.952 4.320 0.000 0.000 0.257 241 K C -1.090 175.507 176.600 -0.005 0.000 0.940 241 K CA -0.771 55.453 56.287 -0.105 0.000 0.811 241 K CB 2.610 35.031 32.500 -0.132 0.000 1.120 241 K HN 0.600 nan 8.250 nan 0.000 0.428 242 R N 2.195 122.714 120.500 0.031 0.000 2.515 242 R HA 0.492 4.832 4.340 0.000 0.000 0.291 242 R C -0.225 176.044 176.300 -0.052 0.000 1.046 242 R CA 0.409 56.508 56.100 -0.002 0.000 0.914 242 R CB 1.244 31.585 30.300 0.068 0.000 1.191 242 R HN 0.824 nan 8.270 nan 0.000 0.435 243 A N 2.451 125.175 122.820 -0.161 0.000 5.195 243 A HA -0.343 3.977 4.320 0.000 0.000 0.310 243 A C 0.686 178.288 177.584 0.030 0.000 1.951 243 A CA 1.627 53.582 52.037 -0.137 0.000 0.714 243 A CB -2.206 16.619 19.000 -0.292 0.000 1.301 243 A HN 1.262 nan 8.150 nan 0.000 0.369 244 S N 0.231 116.023 115.700 0.154 0.000 2.568 244 S HA 0.657 5.127 4.470 0.000 0.000 0.232 244 S C 0.332 175.167 174.600 0.391 0.000 0.975 244 S CA 1.021 59.377 58.200 0.259 0.000 0.949 244 S CB -0.144 63.257 63.200 0.334 0.000 0.829 244 S HN 2.238 nan 8.310 nan 0.000 0.479 245 A N 1.349 124.386 122.820 0.361 0.000 2.340 245 A HA 0.701 5.021 4.320 0.000 0.000 0.331 245 A C -0.844 176.877 177.584 0.228 0.000 1.140 245 A CA -0.675 51.590 52.037 0.381 0.000 0.801 245 A CB 0.660 19.913 19.000 0.422 0.000 1.234 245 A HN 0.659 nan 8.150 nan 0.000 0.469 246 H N 1.596 120.742 119.070 0.126 0.000 2.638 246 H HA 0.632 5.188 4.556 0.000 0.000 0.317 246 H C -1.074 174.254 175.328 -0.000 0.000 1.006 246 H CA -0.505 55.576 56.048 0.055 0.000 1.222 246 H CB 0.528 30.310 29.762 0.033 0.000 1.419 246 H HN 0.547 nan 8.280 nan 0.000 0.489 247 I N 6.871 127.512 120.570 0.117 0.000 2.377 247 I HA 0.258 4.428 4.170 0.000 0.000 0.293 247 I C -0.401 175.777 176.117 0.101 0.000 0.987 247 I CA -0.640 60.685 61.300 0.041 0.000 1.185 247 I CB 1.777 39.719 38.000 -0.097 0.000 1.341 247 I HN 0.524 nan 8.210 nan 0.000 0.455 248 I N 6.608 127.210 120.570 0.053 0.000 2.389 248 I HA 0.348 4.518 4.170 0.000 0.000 0.288 248 I C -0.592 175.520 176.117 -0.007 0.000 0.999 248 I CA -0.791 60.566 61.300 0.095 0.000 1.129 248 I CB 1.941 39.993 38.000 0.087 0.000 1.288 248 I HN 0.200 nan 8.210 nan 0.000 0.444 249 V N 7.500 127.345 119.914 -0.115 0.000 2.398 249 V HA 0.481 4.601 4.120 0.000 0.000 0.286 249 V C 0.130 176.230 176.094 0.009 0.000 1.026 249 V CA -0.452 61.737 62.300 -0.186 0.000 0.868 249 V CB 1.650 33.102 31.823 -0.618 0.000 0.982 249 V HN 0.501 nan 8.190 nan 0.000 0.443 250 L N 2.736 124.021 121.223 0.103 0.000 2.303 250 L HA 0.641 4.981 4.340 0.000 0.000 0.266 250 L C 0.123 177.111 176.870 0.197 0.000 1.011 250 L CA -0.529 54.428 54.840 0.195 0.000 0.818 250 L CB 2.162 44.336 42.059 0.190 0.000 1.326 250 L HN 0.582 nan 8.230 nan 0.000 0.435 251 S N -0.690 115.155 115.700 0.241 0.000 2.601 251 S HA 0.215 4.685 4.470 0.000 0.000 0.312 251 S C 0.743 175.388 174.600 0.074 0.000 1.107 251 S CA -0.562 57.756 58.200 0.197 0.000 1.129 251 S CB 1.069 64.487 63.200 0.364 0.000 0.982 251 S HN 0.619 nan 8.310 nan 0.000 0.469 252 S N 3.645 119.258 115.700 -0.145 0.000 2.419 252 S HA -0.060 4.410 4.470 0.000 0.000 0.233 252 S C 0.276 174.526 174.600 -0.584 0.000 1.016 252 S CA 1.189 59.089 58.200 -0.501 0.000 0.974 252 S CB -0.245 62.404 63.200 -0.920 0.000 0.786 252 S HN 0.880 nan 8.310 nan 0.000 0.492 253 Y N 1.182 121.594 120.300 0.185 0.000 2.801 253 Y HA 0.483 5.033 4.550 -0.000 0.000 0.318 253 Y C 0.547 176.578 175.900 0.219 0.000 1.073 253 Y CA -0.520 57.685 58.100 0.176 0.000 1.360 253 Y CB 0.224 38.764 38.460 0.134 0.000 1.220 253 Y HN 0.000 nan 8.280 nan 0.000 0.536 254 S N 0.245 116.110 115.700 0.274 0.000 2.671 254 S HA 0.772 5.242 4.470 0.000 0.000 0.299 254 S C -0.254 174.403 174.600 0.095 0.000 1.116 254 S CA -0.941 57.420 58.200 0.268 0.000 0.912 254 S CB 1.324 64.786 63.200 0.438 0.000 1.130 254 S HN 0.315 nan 8.310 nan 0.000 0.501 255 A N 0.934 123.763 122.820 0.014 0.000 2.511 255 A HA 0.400 4.720 4.320 0.000 0.000 0.242 255 A C -0.256 177.261 177.584 -0.112 0.000 1.069 255 A CA 0.332 52.271 52.037 -0.164 0.000 0.763 255 A CB -0.557 18.390 19.000 -0.088 0.000 1.001 255 A HN 1.008 nan 8.150 nan 0.000 0.498 256 Y N 0.627 120.884 120.300 -0.072 0.000 2.779 256 Y HA 0.500 5.050 4.550 0.000 0.000 0.251 256 Y C 0.732 176.604 175.900 -0.046 0.000 1.145 256 Y CA -0.830 57.249 58.100 -0.035 0.000 1.201 256 Y CB -0.766 37.614 38.460 -0.133 0.000 1.281 256 Y HN 0.657 nan 8.280 nan 0.000 0.563 257 G N 1.566 110.286 108.800 -0.133 0.000 2.569 257 G HA2 0.228 4.188 3.960 0.000 0.000 0.249 257 G HA3 0.228 4.188 3.960 0.000 0.000 0.249 257 G C -0.394 174.286 174.900 -0.365 0.000 1.216 257 G CA -0.851 44.134 45.100 -0.193 0.000 0.845 257 G HN 0.478 nan 8.290 nan 0.000 0.568 258 R N 0.074 120.198 120.500 -0.626 0.000 2.583 258 R HA 0.314 4.654 4.340 0.000 0.000 0.274 258 R C 1.540 177.453 176.300 -0.646 0.000 0.998 258 R CA 1.468 56.823 56.100 -1.242 0.000 1.081 258 R CB -0.095 29.798 30.300 -0.678 0.000 0.940 258 R HN 1.279 nan 8.270 nan 0.000 0.413 259 G N 2.204 110.676 108.800 -0.547 0.000 2.225 259 G HA2 -0.349 3.611 3.960 0.000 0.000 0.254 259 G HA3 -0.349 3.611 3.960 0.000 0.000 0.254 259 G C 0.250 175.148 174.900 -0.004 0.000 0.988 259 G CA 0.543 45.572 45.100 -0.118 0.000 0.625 259 G HN 0.892 nan 8.290 nan 0.000 0.527 260 T N -0.841 113.703 114.554 -0.016 0.000 2.813 260 T HA 0.527 4.877 4.350 0.000 0.000 0.297 260 T C -0.611 174.176 174.700 0.146 0.000 1.036 260 T CA -0.452 61.682 62.100 0.056 0.000 1.044 260 T CB 1.678 70.553 68.868 0.012 0.000 0.993 260 T HN -0.004 nan 8.240 nan 0.000 0.535 261 P HA -0.156 nan 4.420 nan 0.000 0.214 261 P C 1.798 179.178 177.300 0.133 0.000 1.163 261 P CA 1.223 64.477 63.100 0.257 0.000 0.889 261 P CB 0.015 31.970 31.700 0.425 0.000 0.790 262 Q N -1.714 117.831 119.800 -0.425 0.000 2.084 262 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 262 Q C 2.176 178.113 176.000 -0.106 0.000 0.978 262 Q CA 1.347 56.533 55.803 -1.029 0.000 0.844 262 Q CB -0.661 27.185 28.738 -1.486 0.000 0.898 262 Q HN 0.176 nan 8.270 nan 0.000 0.426 263 Y N 0.966 121.287 120.300 0.035 0.000 2.145 263 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 263 Y C 2.241 178.315 175.900 0.290 0.000 1.145 263 Y CA 2.261 60.537 58.100 0.294 0.000 1.148 263 Y CB -0.549 38.073 38.460 0.271 0.000 0.981 263 Y HN 0.095 nan 8.280 nan 0.000 0.507 264 T N -0.141 114.704 114.554 0.485 0.000 2.746 264 T HA -0.261 4.089 4.350 0.000 0.000 0.267 264 T C 1.357 176.169 174.700 0.187 0.000 1.039 264 T CA 1.608 63.905 62.100 0.329 0.000 1.142 264 T CB -0.856 68.184 68.868 0.287 0.000 0.866 264 T HN 0.702 nan 8.240 nan 0.000 0.444 265 W N 1.722 123.078 121.300 0.094 0.000 2.335 265 W HA -0.104 4.556 4.660 0.000 0.000 0.311 265 W C 1.933 178.451 176.519 -0.001 0.000 1.213 265 W CA 0.693 58.101 57.345 0.104 0.000 1.274 265 W CB -0.682 28.944 29.460 0.276 0.000 1.148 265 W HN 0.151 nan 8.180 nan 0.000 0.498 266 L N 1.916 123.118 121.223 -0.035 0.000 2.017 266 L HA -0.167 4.173 4.340 0.000 0.000 0.208 266 L C 2.548 179.103 176.870 -0.525 0.000 1.073 266 L CA 2.561 57.180 54.840 -0.369 0.000 0.745 266 L CB -1.357 40.557 42.059 -0.242 0.000 0.894 266 L HN 0.082 nan 8.230 nan 0.000 0.432 267 K N -0.512 119.603 120.400 -0.474 0.000 2.044 267 K HA -0.237 4.083 4.320 0.000 0.000 0.210 267 K C 2.120 178.353 176.600 -0.612 0.000 1.049 267 K CA 1.952 57.751 56.287 -0.813 0.000 0.927 267 K CB -0.048 32.023 32.500 -0.716 0.000 0.713 267 K HN 0.375 nan 8.250 nan 0.000 0.443 268 K N 0.015 120.142 120.400 -0.454 0.000 2.062 268 K HA -0.148 4.172 4.320 0.000 0.000 0.205 268 K C 2.076 178.382 176.600 -0.490 0.000 1.051 268 K CA 1.227 57.284 56.287 -0.384 0.000 0.941 268 K CB -0.069 32.282 32.500 -0.249 0.000 0.719 268 K HN 0.096 nan 8.250 nan 0.000 0.440 269 E N 1.840 121.609 120.200 -0.719 0.000 2.049 269 E HA -0.181 4.169 4.350 0.000 0.000 0.198 269 E C 1.811 178.042 176.600 -0.614 0.000 1.007 269 E CA 1.382 57.327 56.400 -0.759 0.000 0.809 269 E CB -0.389 28.517 29.700 -1.324 0.000 0.749 269 E HN 0.191 nan 8.360 nan 0.000 0.450 270 L N -0.139 120.647 121.223 -0.729 0.000 2.081 270 L HA -0.198 4.142 4.340 0.000 0.000 0.212 270 L C 2.686 179.021 176.870 -0.891 0.000 1.080 270 L CA 1.701 55.981 54.840 -0.934 0.000 0.754 270 L CB -0.333 40.943 42.059 -1.304 0.000 0.893 270 L HN 0.109 nan 8.230 nan 0.000 0.433 271 R N -0.086 120.045 120.500 -0.615 0.000 2.148 271 R HA -0.104 4.236 4.340 0.000 0.000 0.227 271 R C 1.960 178.138 176.300 -0.202 0.000 1.103 271 R CA 0.854 56.778 56.100 -0.293 0.000 0.983 271 R CB -0.071 30.107 30.300 -0.203 0.000 0.874 271 R HN 0.347 nan 8.270 nan 0.000 0.451 272 K N 0.353 120.611 120.400 -0.236 0.000 2.426 272 K HA 0.092 4.412 4.320 0.000 0.000 0.193 272 K C 0.134 176.675 176.600 -0.099 0.000 1.028 272 K CA 0.114 56.324 56.287 -0.129 0.000 1.047 272 K CB 0.509 32.952 32.500 -0.095 0.000 0.821 272 K HN -0.053 nan 8.250 nan 0.000 0.513 273 V N 2.778 122.557 119.914 -0.226 0.000 2.655 273 V HA -0.038 4.082 4.120 0.000 0.000 0.300 273 V C 0.253 176.287 176.094 -0.100 0.000 1.044 273 V CA 0.411 62.559 62.300 -0.254 0.000 1.095 273 V CB 0.506 32.041 31.823 -0.481 0.000 0.952 273 V HN 0.155 nan 8.190 nan 0.000 0.485 274 K N 5.272 125.670 120.400 -0.003 0.000 2.572 274 K HA 0.410 4.730 4.320 0.000 0.000 0.244 274 K C 0.417 177.027 176.600 0.018 0.000 0.965 274 K CA -0.813 55.474 56.287 0.001 0.000 0.943 274 K CB 1.564 34.092 32.500 0.046 0.000 1.154 274 K HN 0.377 nan 8.250 nan 0.000 0.447 275 R N 0.426 120.865 120.500 -0.103 0.000 2.237 275 R HA -0.069 4.271 4.340 0.000 0.000 0.219 275 R C 1.546 178.000 176.300 0.257 0.000 1.080 275 R CA 1.001 57.051 56.100 -0.083 0.000 0.995 275 R CB -0.268 29.616 30.300 -0.693 0.000 0.875 275 R HN 0.578 nan 8.270 nan 0.000 0.462 276 S N -0.632 115.194 115.700 0.211 0.000 2.562 276 S HA 0.011 4.481 4.470 0.000 0.000 0.221 276 S C 1.643 176.405 174.600 0.269 0.000 0.975 276 S CA 0.408 58.852 58.200 0.407 0.000 0.918 276 S CB 0.372 63.728 63.200 0.260 0.000 0.772 276 S HN 0.378 nan 8.310 nan 0.000 0.531 277 E N 1.473 121.782 120.200 0.183 0.000 2.288 277 E HA 0.040 4.390 4.350 0.000 0.000 0.200 277 E C -0.284 176.390 176.600 0.123 0.000 0.880 277 E CA 0.861 57.336 56.400 0.124 0.000 0.971 277 E CB 0.770 30.529 29.700 0.099 0.000 0.954 277 E HN 0.563 nan 8.360 nan 0.000 0.489 278 T N -0.012 114.637 114.554 0.158 0.000 2.934 278 T HA 0.346 4.696 4.350 0.000 0.000 0.328 278 T C -2.104 172.713 174.700 0.196 0.000 1.068 278 T CA -1.832 60.378 62.100 0.184 0.000 1.018 278 T CB 1.718 70.710 68.868 0.207 0.000 1.009 278 T HN -0.087 nan 8.240 nan 0.000 0.471 279 P HA -0.004 nan 4.420 nan 0.000 0.219 279 P C -0.306 176.915 177.300 -0.132 0.000 1.150 279 P CA 0.478 63.635 63.100 0.093 0.000 0.814 279 P CB 0.076 31.736 31.700 -0.066 0.000 0.787 280 W N 1.043 122.506 121.300 0.272 0.000 2.332 280 W HA 0.414 5.074 4.660 -0.000 0.000 0.306 280 W C -0.020 176.590 176.519 0.152 0.000 1.149 280 W CA -0.729 56.769 57.345 0.255 0.000 1.271 280 W CB 0.459 30.129 29.460 0.350 0.000 1.243 280 W HN -0.175 nan 8.180 nan 0.000 0.459 281 L N 6.319 127.666 121.223 0.206 0.000 2.265 281 L HA 0.569 4.909 4.340 0.000 0.000 0.289 281 L C -0.719 176.141 176.870 -0.017 0.000 1.033 281 L CA -0.841 54.036 54.840 0.062 0.000 0.814 281 L CB 0.004 42.038 42.059 -0.042 0.000 1.203 281 L HN 0.316 nan 8.230 nan 0.000 0.423 282 I N 5.442 125.976 120.570 -0.060 0.000 2.433 282 I HA 0.482 4.652 4.170 0.000 0.000 0.292 282 I C -0.820 175.178 176.117 -0.198 0.000 1.001 282 I CA -0.914 60.271 61.300 -0.191 0.000 1.119 282 I CB 2.123 39.990 38.000 -0.221 0.000 1.289 282 I HN 0.196 nan 8.210 nan 0.000 0.438 283 V N 6.913 126.655 119.914 -0.287 0.000 2.495 283 V HA 0.498 4.618 4.120 0.000 0.000 0.298 283 V C -0.178 175.829 176.094 -0.144 0.000 1.031 283 V CA -0.547 61.599 62.300 -0.257 0.000 0.871 283 V CB 2.116 33.635 31.823 -0.505 0.000 0.988 283 V HN 0.461 nan 8.190 nan 0.000 0.432 284 L N 6.267 127.456 121.223 -0.057 0.000 2.334 284 L HA 0.839 5.179 4.340 0.000 0.000 0.276 284 L C -0.324 176.574 176.870 0.046 0.000 1.014 284 L CA -0.498 54.351 54.840 0.015 0.000 0.815 284 L CB 1.763 43.830 42.059 0.012 0.000 1.268 284 L HN 0.765 nan 8.230 nan 0.000 0.428 285 M N -0.865 118.781 119.600 0.076 0.000 2.682 285 M HA 0.366 4.846 4.480 0.000 0.000 0.272 285 M C -0.408 175.954 176.300 0.103 0.000 1.232 285 M CA -0.761 54.590 55.300 0.086 0.000 0.849 285 M CB 2.324 34.967 32.600 0.071 0.000 1.695 285 M HN 0.425 nan 8.290 nan 0.000 0.481 286 H N 0.765 119.830 119.070 -0.010 0.000 2.344 286 H HA 0.357 4.913 4.556 0.000 0.000 0.307 286 H C 0.262 175.574 175.328 -0.026 0.000 1.057 286 H CA 1.915 57.968 56.048 0.007 0.000 1.373 286 H CB 0.450 30.242 29.762 0.050 0.000 1.421 286 H HN 0.661 nan 8.280 nan 0.000 0.532 287 S N 2.822 118.386 115.700 -0.226 0.000 2.465 287 S HA 0.237 4.707 4.470 0.000 0.000 0.279 287 S C -2.582 171.944 174.600 -0.124 0.000 1.201 287 S CA -1.721 56.322 58.200 -0.262 0.000 1.053 287 S CB 0.516 63.519 63.200 -0.329 0.000 0.953 287 S HN 0.271 nan 8.310 nan 0.000 0.488 288 P HA 0.101 nan 4.420 nan 0.000 0.271 288 P C 0.637 177.892 177.300 -0.074 0.000 1.220 288 P CA -0.284 62.813 63.100 -0.005 0.000 0.768 288 P CB 0.705 32.429 31.700 0.040 0.000 0.848 289 L N 1.950 123.116 121.223 -0.095 0.000 2.240 289 L HA 0.004 4.344 4.340 0.000 0.000 0.211 289 L C 0.497 176.996 176.870 -0.619 0.000 1.106 289 L CA 1.317 55.962 54.840 -0.326 0.000 0.793 289 L CB -0.439 41.455 42.059 -0.277 0.000 0.927 289 L HN 0.364 nan 8.230 nan 0.000 0.446 290 Y N 0.309 120.411 120.300 -0.330 0.000 2.331 290 Y HA 0.373 4.923 4.550 0.000 0.000 0.334 290 Y C -0.127 175.777 175.900 0.007 0.000 0.960 290 Y CA -0.826 57.104 58.100 -0.283 0.000 1.130 290 Y CB 1.397 39.598 38.460 -0.432 0.000 1.164 290 Y HN -0.042 nan 8.280 nan 0.000 0.458 291 N N 1.075 119.922 118.700 0.246 0.000 2.616 291 N HA 0.095 4.835 4.740 0.000 0.000 0.281 291 N C -0.749 175.049 175.510 0.480 0.000 1.145 291 N CA -0.153 53.101 53.050 0.340 0.000 0.919 291 N CB 1.238 39.868 38.487 0.239 0.000 1.509 291 N HN 0.548 nan 8.380 nan 0.000 0.537 292 S N 1.816 117.759 115.700 0.404 0.000 2.614 292 S HA 0.194 4.664 4.470 0.000 0.000 0.230 292 S C -0.256 174.313 174.600 -0.052 0.000 0.952 292 S CA -0.300 57.999 58.200 0.165 0.000 0.949 292 S CB -0.466 62.687 63.200 -0.079 0.000 0.786 292 S HN 0.459 nan 8.310 nan 0.000 0.478 293 Y N 1.910 122.231 120.300 0.035 0.000 2.376 293 Y HA 0.451 5.001 4.550 0.000 0.000 0.325 293 Y C 1.558 177.442 175.900 -0.027 0.000 1.199 293 Y CA -1.165 56.925 58.100 -0.017 0.000 1.206 293 Y CB 0.609 39.089 38.460 0.034 0.000 1.229 293 Y HN 0.016 nan 8.280 nan 0.000 0.480 294 N N -0.142 118.603 118.700 0.076 0.000 2.142 294 N HA -0.188 4.552 4.740 0.000 0.000 0.186 294 N C 0.241 175.852 175.510 0.169 0.000 1.023 294 N CA 0.954 54.023 53.050 0.032 0.000 0.852 294 N CB -0.321 38.151 38.487 -0.025 0.000 0.998 294 N HN 0.659 nan 8.380 nan 0.000 0.424 295 H N 1.177 120.253 119.070 0.010 0.000 2.975 295 H HA -0.063 4.493 4.556 0.000 0.000 0.303 295 H C 0.172 175.430 175.328 -0.117 0.000 1.023 295 H CA 0.099 56.038 56.048 -0.183 0.000 1.473 295 H CB 0.058 29.641 29.762 -0.298 0.000 1.498 295 H HN 0.324 nan 8.280 nan 0.000 0.549 296 H N 2.260 121.353 119.070 0.038 0.000 2.958 296 H HA -0.259 4.297 4.556 0.000 0.000 0.274 296 H C -0.079 175.319 175.328 0.117 0.000 1.184 296 H CA 0.805 56.839 56.048 -0.023 0.000 1.143 296 H CB -2.118 27.499 29.762 -0.243 0.000 1.297 296 H HN 0.453 nan 8.280 nan 0.000 0.356 297 F N 2.022 122.031 119.950 0.097 0.000 2.608 297 F HA 0.079 4.606 4.527 0.000 0.000 0.380 297 F C 1.612 177.436 175.800 0.040 0.000 1.083 297 F CA 1.272 59.315 58.000 0.073 0.000 1.266 297 F CB 0.170 39.204 39.000 0.057 0.000 1.076 297 F HN 0.312 nan 8.300 nan 0.000 0.574 298 M N 2.650 121.906 119.600 -0.574 0.000 2.907 298 M HA -0.341 4.139 4.480 0.000 0.000 0.186 298 M C 1.191 177.328 176.300 -0.272 0.000 0.631 298 M CA 1.369 56.316 55.300 -0.588 0.000 0.700 298 M CB -1.434 30.678 32.600 -0.813 0.000 2.523 298 M HN 0.733 nan 8.290 nan 0.000 0.323 299 E N 0.061 120.195 120.200 -0.111 0.000 2.153 299 E HA -0.076 4.274 4.350 0.000 0.000 0.194 299 E C 1.985 178.519 176.600 -0.110 0.000 0.988 299 E CA 1.227 57.604 56.400 -0.039 0.000 0.811 299 E CB -0.055 29.704 29.700 0.099 0.000 0.746 299 E HN 0.769 nan 8.360 nan 0.000 0.466 300 G N 0.677 109.378 108.800 -0.164 0.000 2.920 300 G HA2 -0.138 3.822 3.960 0.000 0.000 0.208 300 G HA3 -0.138 3.822 3.960 0.000 0.000 0.208 300 G C 1.134 175.854 174.900 -0.300 0.000 1.159 300 G CA -0.131 44.830 45.100 -0.231 0.000 0.784 300 G HN 0.047 nan 8.290 nan 0.000 0.535 301 E N 1.346 121.371 120.200 -0.293 0.000 2.085 301 E HA -0.154 4.196 4.350 0.000 0.000 0.194 301 E C 2.859 179.296 176.600 -0.272 0.000 0.994 301 E CA 1.121 57.334 56.400 -0.312 0.000 0.801 301 E CB -0.420 29.105 29.700 -0.291 0.000 0.743 301 E HN 0.371 nan 8.360 nan 0.000 0.453 302 A N 1.439 124.135 122.820 -0.206 0.000 1.865 302 A HA -0.195 4.125 4.320 0.000 0.000 0.217 302 A C 2.256 179.659 177.584 -0.301 0.000 1.191 302 A CA 2.009 53.962 52.037 -0.139 0.000 0.623 302 A CB -0.621 18.404 19.000 0.041 0.000 0.826 302 A HN 0.279 nan 8.150 nan 0.000 0.444 303 M N -1.162 118.102 119.600 -0.560 0.000 2.229 303 M HA -0.124 4.356 4.480 0.000 0.000 0.264 303 M C 2.297 178.181 176.300 -0.694 0.000 1.063 303 M CA 1.756 56.480 55.300 -0.960 0.000 1.114 303 M CB -0.148 31.869 32.600 -0.973 0.000 1.387 303 M HN 0.509 nan 8.290 nan 0.000 0.420 304 R N -0.142 120.077 120.500 -0.469 0.000 2.073 304 R HA -0.170 4.170 4.340 0.000 0.000 0.234 304 R C 2.103 178.177 176.300 -0.378 0.000 1.134 304 R CA 2.372 58.240 56.100 -0.387 0.000 0.952 304 R CB -0.631 29.433 30.300 -0.393 0.000 0.850 304 R HN 0.593 nan 8.270 nan 0.000 0.433 305 T N -0.936 113.415 114.554 -0.338 0.000 2.759 305 T HA -0.139 4.211 4.350 0.000 0.000 0.269 305 T C 1.794 176.291 174.700 -0.338 0.000 1.042 305 T CA 1.384 63.328 62.100 -0.260 0.000 1.140 305 T CB -0.131 68.628 68.868 -0.183 0.000 0.864 305 T HN 0.106 nan 8.240 nan 0.000 0.455 306 K N 0.417 120.508 120.400 -0.515 0.000 2.007 306 K HA 0.224 4.544 4.320 0.000 0.000 0.206 306 K C 1.547 177.578 176.600 -0.949 0.000 1.047 306 K CA 1.085 56.932 56.287 -0.732 0.000 0.937 306 K CB -0.379 31.485 32.500 -1.059 0.000 0.718 306 K HN 0.490 nan 8.250 nan 0.000 0.438 307 F N 0.047 119.478 119.950 -0.866 0.000 2.724 307 F HA 0.314 4.841 4.527 0.000 0.000 0.306 307 F C 1.802 176.958 175.800 -1.074 0.000 1.100 307 F CA -0.539 56.748 58.000 -1.188 0.000 1.255 307 F CB -0.369 37.928 39.000 -1.173 0.000 1.072 307 F HN 0.116 nan 8.300 nan 0.000 0.589 308 E N 1.168 121.088 120.200 -0.467 0.000 2.070 308 E HA -0.237 4.113 4.350 0.000 0.000 0.197 308 E C 2.368 178.949 176.600 -0.032 0.000 1.004 308 E CA 1.467 57.767 56.400 -0.167 0.000 0.805 308 E CB 0.010 29.688 29.700 -0.037 0.000 0.744 308 E HN 0.275 nan 8.360 nan 0.000 0.451 309 A N 0.526 123.313 122.820 -0.055 0.000 1.940 309 A HA -0.186 4.134 4.320 0.000 0.000 0.219 309 A C 1.727 179.464 177.584 0.255 0.000 1.176 309 A CA 1.380 53.473 52.037 0.095 0.000 0.631 309 A CB -0.931 18.126 19.000 0.096 0.000 0.814 309 A HN 0.449 nan 8.150 nan 0.000 0.446 310 W N -0.777 120.502 121.300 -0.034 0.000 2.358 310 W HA -0.043 4.617 4.660 -0.000 0.000 0.303 310 W C 1.947 178.610 176.519 0.240 0.000 1.208 310 W CA 0.367 57.750 57.345 0.063 0.000 1.274 310 W CB -1.551 27.866 29.460 -0.072 0.000 1.138 310 W HN 0.356 nan 8.180 nan 0.000 0.515 311 F N -0.050 120.088 119.950 0.313 0.000 2.171 311 F HA -0.155 4.372 4.527 0.000 0.000 0.300 311 F C 2.302 178.184 175.800 0.136 0.000 1.090 311 F CA 0.551 58.659 58.000 0.180 0.000 1.293 311 F CB -1.695 37.381 39.000 0.127 0.000 1.013 311 F HN -0.294 nan 8.300 nan 0.000 0.486 312 V N 0.113 120.220 119.914 0.322 0.000 2.379 312 V HA -0.251 3.869 4.120 0.000 0.000 0.245 312 V C 2.489 178.647 176.094 0.107 0.000 1.044 312 V CA 1.914 64.323 62.300 0.182 0.000 1.036 312 V CB -0.630 31.280 31.823 0.146 0.000 0.664 312 V HN 0.253 nan 8.190 nan 0.000 0.453 313 K N -0.519 119.935 120.400 0.091 0.000 2.057 313 K HA -0.198 4.122 4.320 0.000 0.000 0.207 313 K C 1.840 178.306 176.600 -0.223 0.000 1.049 313 K CA 1.892 58.125 56.287 -0.090 0.000 0.931 313 K CB -0.222 32.184 32.500 -0.158 0.000 0.714 313 K HN 0.508 nan 8.250 nan 0.000 0.440 314 Y N 1.036 121.357 120.300 0.035 0.000 2.461 314 Y HA 0.174 4.724 4.550 0.000 0.000 0.277 314 Y C -0.209 175.678 175.900 -0.022 0.000 1.182 314 Y CA 0.211 58.298 58.100 -0.021 0.000 1.276 314 Y CB 0.243 38.678 38.460 -0.042 0.000 1.087 314 Y HN 0.003 nan 8.280 nan 0.000 0.519 315 K N 0.086 120.547 120.400 0.102 0.000 3.257 315 K HA -0.168 4.152 4.320 0.000 0.000 0.270 315 K C -0.189 176.438 176.600 0.045 0.000 0.984 315 K CA 0.467 56.791 56.287 0.062 0.000 0.739 315 K CB -2.053 30.467 32.500 0.035 0.000 1.351 315 K HN 0.222 nan 8.250 nan 0.000 0.463 316 V N -1.824 118.109 119.914 0.032 0.000 2.788 316 V HA -0.051 4.069 4.120 0.000 0.000 0.307 316 V C 1.458 177.519 176.094 -0.055 0.000 1.069 316 V CA 0.108 62.365 62.300 -0.070 0.000 1.173 316 V CB 1.041 32.716 31.823 -0.247 0.000 0.925 316 V HN 0.206 nan 8.190 nan 0.000 0.492 317 D N 2.458 122.858 120.400 -0.001 0.000 2.103 317 D HA 0.066 4.706 4.640 0.000 0.000 0.199 317 D C 0.524 176.854 176.300 0.050 0.000 0.978 317 D CA 1.601 55.690 54.000 0.150 0.000 0.829 317 D CB 0.407 41.450 40.800 0.405 0.000 0.981 317 D HN 0.587 nan 8.370 nan 0.000 0.464 318 V N 0.325 120.101 119.914 -0.230 0.000 2.971 318 V HA 0.419 4.539 4.120 0.000 0.000 0.309 318 V C -0.400 175.259 176.094 -0.725 0.000 1.130 318 V CA -0.980 60.996 62.300 -0.540 0.000 0.964 318 V CB 2.884 34.104 31.823 -1.005 0.000 1.029 318 V HN -0.260 nan 8.190 nan 0.000 0.427 319 V N 3.175 122.599 119.914 -0.816 0.000 2.483 319 V HA 0.572 4.692 4.120 0.000 0.000 0.297 319 V C -1.104 174.656 176.094 -0.557 0.000 1.027 319 V CA -0.277 61.645 62.300 -0.630 0.000 0.855 319 V CB 1.467 32.966 31.823 -0.541 0.000 0.995 319 V HN 0.677 nan 8.190 nan 0.000 0.424 320 F N 3.132 122.957 119.950 -0.209 0.000 2.443 320 F HA 0.874 5.401 4.527 -0.000 0.000 0.335 320 F C 0.524 176.282 175.800 -0.069 0.000 1.104 320 F CA -0.291 57.621 58.000 -0.147 0.000 1.013 320 F CB 1.963 40.851 39.000 -0.186 0.000 1.136 320 F HN 0.606 nan 8.300 nan 0.000 0.470 321 A N 1.130 124.053 122.820 0.172 0.000 2.583 321 A HA 0.908 5.228 4.320 0.000 0.000 0.289 321 A C -0.386 177.227 177.584 0.049 0.000 1.151 321 A CA -0.035 52.049 52.037 0.079 0.000 0.695 321 A CB 1.203 20.229 19.000 0.044 0.000 1.290 321 A HN 0.874 nan 8.150 nan 0.000 0.419 322 G N -2.003 106.765 108.800 -0.052 0.000 3.259 322 G HA2 0.457 4.417 3.960 0.000 0.000 0.193 322 G HA3 0.457 4.417 3.960 0.000 0.000 0.193 322 G C 0.546 175.373 174.900 -0.122 0.000 1.457 322 G CA 1.454 46.535 45.100 -0.032 0.000 0.771 322 G HN 1.809 nan 8.290 nan 0.000 0.765 323 H N -1.541 117.280 119.070 -0.415 0.000 5.111 323 H HA -0.224 4.332 4.556 0.000 0.000 0.064 323 H C 0.644 175.910 175.328 -0.104 0.000 0.552 323 H CA 1.679 57.503 56.048 -0.373 0.000 1.021 323 H CB -1.285 28.072 29.762 -0.675 0.000 0.485 323 H HN 0.357 nan 8.280 nan 0.000 0.760 324 V N 2.345 122.200 119.914 -0.097 0.000 2.530 324 V HA 0.122 4.242 4.120 0.000 0.000 0.282 324 V C 0.689 176.765 176.094 -0.031 0.000 1.048 324 V CA 0.446 62.655 62.300 -0.151 0.000 0.997 324 V CB 0.910 32.614 31.823 -0.198 0.000 0.987 324 V HN 0.498 nan 8.190 nan 0.000 0.477 325 H N 4.106 123.179 119.070 0.004 0.000 2.970 325 H HA 0.570 5.126 4.556 0.000 0.000 0.226 325 H C 0.467 175.739 175.328 -0.093 0.000 1.909 325 H CA 0.260 56.324 56.048 0.027 0.000 1.388 325 H CB 0.214 30.025 29.762 0.082 0.000 1.773 325 H HN 0.836 nan 8.280 nan 0.000 0.559 326 A N 1.106 123.901 122.820 -0.041 0.000 2.809 326 A HA 0.413 4.733 4.320 0.000 0.000 0.310 326 A C -2.261 175.305 177.584 -0.030 0.000 1.138 326 A CA -0.746 51.221 52.037 -0.117 0.000 0.610 326 A CB 1.034 19.726 19.000 -0.514 0.000 1.432 326 A HN 0.308 nan 8.150 nan 0.000 0.597 327 Y N 0.524 120.706 120.300 -0.198 0.000 2.477 327 Y HA 0.730 5.280 4.550 0.000 0.000 0.347 327 Y C -0.588 175.250 175.900 -0.103 0.000 0.981 327 Y CA -0.368 57.546 58.100 -0.310 0.000 1.033 327 Y CB 1.856 39.714 38.460 -1.003 0.000 1.245 327 Y HN 0.948 nan 8.280 nan 0.000 0.455 328 E N 4.963 124.648 120.200 -0.859 0.000 2.363 328 E HA 0.448 4.798 4.350 0.000 0.000 0.281 328 E C -1.990 174.243 176.600 -0.611 0.000 0.953 328 E CA -0.950 55.127 56.400 -0.538 0.000 0.778 328 E CB 1.748 31.454 29.700 0.010 0.000 1.220 328 E HN 0.777 nan 8.360 nan 0.000 0.431 329 R N 2.261 122.553 120.500 -0.347 0.000 2.575 329 R HA 0.460 4.800 4.340 0.000 0.000 0.293 329 R C -1.159 175.135 176.300 -0.010 0.000 0.983 329 R CA -0.370 55.639 56.100 -0.152 0.000 0.887 329 R CB 1.631 31.893 30.300 -0.063 0.000 1.184 329 R HN 0.632 nan 8.270 nan 0.000 0.445 330 S N 2.168 117.886 115.700 0.030 0.000 2.718 330 S HA 0.464 4.934 4.470 0.000 0.000 0.300 330 S C -0.191 174.419 174.600 0.018 0.000 1.117 330 S CA -0.928 57.311 58.200 0.066 0.000 1.002 330 S CB 1.779 65.043 63.200 0.107 0.000 1.092 330 S HN 0.579 nan 8.310 nan 0.000 0.542 331 E N 0.455 120.665 120.200 0.017 0.000 2.351 331 E HA 0.248 4.598 4.350 0.000 0.000 0.255 331 E C -0.298 176.284 176.600 -0.030 0.000 1.188 331 E CA -0.382 56.012 56.400 -0.010 0.000 0.940 331 E CB 0.468 30.173 29.700 0.008 0.000 1.094 331 E HN 0.546 nan 8.360 nan 0.000 0.474 332 R N 0.897 121.376 120.500 -0.035 0.000 2.272 332 R HA 0.168 4.508 4.340 0.000 0.000 0.334 332 R C -0.042 176.245 176.300 -0.020 0.000 1.117 332 R CA -0.168 55.915 56.100 -0.029 0.000 0.966 332 R CB -0.137 30.148 30.300 -0.025 0.000 1.049 332 R HN 0.201 nan 8.270 nan 0.000 0.477 333 V N -0.841 119.043 119.914 -0.051 0.000 3.102 333 V HA 0.811 4.931 4.120 0.000 0.000 0.312 333 V C -0.391 175.687 176.094 -0.028 0.000 1.135 333 V CA -0.956 61.306 62.300 -0.064 0.000 1.022 333 V CB 2.302 34.047 31.823 -0.130 0.000 1.056 333 V HN 0.652 nan 8.190 nan 0.000 0.436 334 S N 0.799 116.518 115.700 0.032 0.000 2.546 334 S HA 0.647 5.117 4.470 0.000 0.000 0.274 334 S C -0.843 173.818 174.600 0.101 0.000 1.121 334 S CA -0.484 57.779 58.200 0.105 0.000 0.887 334 S CB 1.774 65.032 63.200 0.097 0.000 1.094 334 S HN 1.173 nan 8.310 nan 0.000 0.474 335 N N 1.584 120.353 118.700 0.115 0.000 2.679 335 N HA 0.308 5.048 4.740 0.000 0.000 0.302 335 N C 0.064 175.590 175.510 0.027 0.000 1.941 335 N CA -0.640 52.439 53.050 0.049 0.000 0.875 335 N CB -0.069 38.415 38.487 -0.004 0.000 1.278 335 N HN 0.807 nan 8.380 nan 0.000 0.490 336 I N -2.963 117.637 120.570 0.050 0.000 4.025 336 I HA 0.521 4.691 4.170 0.000 0.000 0.336 336 I C 0.797 176.950 176.117 0.061 0.000 1.390 336 I CA -0.279 61.050 61.300 0.048 0.000 1.099 336 I CB 0.689 38.718 38.000 0.049 0.000 1.049 336 I HN 0.094 nan 8.210 nan 0.000 0.394 337 A N 0.240 123.105 122.820 0.074 0.000 2.423 337 A HA 0.206 4.526 4.320 0.000 0.000 0.246 337 A C 0.267 177.917 177.584 0.110 0.000 1.278 337 A CA -0.304 51.776 52.037 0.071 0.000 0.903 337 A CB -0.417 18.616 19.000 0.056 0.000 0.997 337 A HN 0.506 nan 8.150 nan 0.000 0.510 338 Y N 1.361 121.648 120.300 -0.023 0.000 2.377 338 Y HA 0.368 4.918 4.550 0.000 0.000 0.330 338 Y C 0.476 176.359 175.900 -0.028 0.000 1.108 338 Y CA -0.027 58.056 58.100 -0.028 0.000 1.308 338 Y CB 0.587 39.020 38.460 -0.044 0.000 1.216 338 Y HN 0.130 nan 8.280 nan 0.000 0.518 339 K N 7.868 127.975 120.400 -0.489 0.000 2.972 339 K HA 0.228 4.548 4.320 0.000 0.000 0.209 339 K C 0.049 176.280 176.600 -0.616 0.000 1.128 339 K CA -0.031 55.972 56.287 -0.473 0.000 1.024 339 K CB 0.446 32.823 32.500 -0.204 0.000 0.754 339 K HN 0.704 nan 8.250 nan 0.000 0.454 340 I N -0.901 118.902 120.570 -1.278 0.000 4.407 340 I HA -0.427 3.743 4.170 0.000 0.000 0.066 340 I C 1.537 177.501 176.117 -0.255 0.000 0.591 340 I CA 2.773 63.634 61.300 -0.732 0.000 1.050 340 I CB -2.142 35.657 38.000 -0.335 0.000 0.939 340 I HN 0.447 nan 8.210 nan 0.000 0.169 341 T N -1.621 112.822 114.554 -0.185 0.000 3.040 341 T HA 0.170 4.520 4.350 0.000 0.000 0.266 341 T C 0.922 175.608 174.700 -0.025 0.000 1.005 341 T CA 0.465 62.531 62.100 -0.057 0.000 0.906 341 T CB -0.222 68.615 68.868 -0.051 0.000 1.082 341 T HN 0.482 nan 8.240 nan 0.000 0.531 342 N N 1.958 120.634 118.700 -0.040 0.000 2.461 342 N HA 0.173 4.913 4.740 0.000 0.000 0.188 342 N C 1.716 177.256 175.510 0.051 0.000 1.134 342 N CA 0.718 53.768 53.050 -0.001 0.000 0.878 342 N CB -0.762 37.715 38.487 -0.016 0.000 0.972 342 N HN 0.578 nan 8.380 nan 0.000 0.456 343 G N 0.154 109.016 108.800 0.104 0.000 2.175 343 G HA2 -0.282 3.678 3.960 0.000 0.000 0.265 343 G HA3 -0.282 3.678 3.960 0.000 0.000 0.265 343 G C -0.196 174.777 174.900 0.122 0.000 0.979 343 G CA 0.463 45.634 45.100 0.119 0.000 0.663 343 G HN 0.411 nan 8.290 nan 0.000 0.533 344 L N 1.082 122.401 121.223 0.161 0.000 2.389 344 L HA 0.361 4.701 4.340 0.000 0.000 0.265 344 L C 1.397 178.354 176.870 0.146 0.000 1.167 344 L CA -0.145 54.771 54.840 0.126 0.000 1.045 344 L CB 0.151 42.272 42.059 0.102 0.000 1.351 344 L HN 0.507 nan 8.230 nan 0.000 0.419 345 C N -2.157 117.166 119.300 0.039 0.000 2.969 345 C HA 0.380 4.840 4.460 0.000 0.000 0.260 345 C C 0.658 175.598 174.990 -0.083 0.000 1.618 345 C CA -0.520 58.431 59.018 -0.112 0.000 1.774 345 C CB -0.813 26.741 27.740 -0.310 0.000 3.063 345 C HN 0.522 nan 8.230 nan 0.000 0.506 346 T N 3.407 117.953 114.554 -0.014 0.000 2.779 346 T HA 0.502 4.852 4.350 0.000 0.000 0.280 346 T C -2.749 171.973 174.700 0.037 0.000 0.987 346 T CA -0.506 61.603 62.100 0.015 0.000 0.966 346 T CB 1.463 70.351 68.868 0.033 0.000 0.933 346 T HN 0.102 nan 8.240 nan 0.000 0.442 347 P HA 0.210 nan 4.420 nan 0.000 0.264 347 P C -0.798 176.547 177.300 0.075 0.000 1.183 347 P CA -0.211 62.936 63.100 0.078 0.000 0.763 347 P CB 0.527 32.294 31.700 0.111 0.000 0.807 348 V N 3.658 123.605 119.914 0.054 0.000 3.001 348 V HA 0.338 4.458 4.120 0.000 0.000 0.314 348 V C -0.370 175.743 176.094 0.033 0.000 1.099 348 V CA -1.156 61.171 62.300 0.045 0.000 0.989 348 V CB 2.022 33.868 31.823 0.038 0.000 1.040 348 V HN 0.386 nan 8.190 nan 0.000 0.434 349 K N 3.232 123.649 120.400 0.028 0.000 2.451 349 K HA 0.248 4.568 4.320 0.000 0.000 0.280 349 K C -0.914 175.697 176.600 0.018 0.000 1.020 349 K CA 0.375 56.673 56.287 0.019 0.000 1.008 349 K CB 0.219 32.730 32.500 0.018 0.000 0.917 349 K HN 0.576 nan 8.250 nan 0.000 0.478 350 D N 2.274 122.683 120.400 0.016 0.000 2.478 350 D HA 0.045 4.685 4.640 0.000 0.000 0.240 350 D C 0.193 176.503 176.300 0.016 0.000 1.364 350 D CA -0.323 53.689 54.000 0.020 0.000 0.987 350 D CB 1.182 42.003 40.800 0.035 0.000 1.328 350 D HN 0.295 nan 8.370 nan 0.000 0.584 351 Q N 1.070 120.876 119.800 0.010 0.000 2.500 351 Q HA 0.018 4.358 4.340 0.000 0.000 0.213 351 Q C 1.177 177.184 176.000 0.012 0.000 0.974 351 Q CA 0.550 56.357 55.803 0.007 0.000 0.918 351 Q CB 0.289 29.026 28.738 -0.002 0.000 0.980 351 Q HN 0.302 nan 8.270 nan 0.000 0.505 352 S N 0.052 115.762 115.700 0.017 0.000 2.478 352 S HA 0.172 4.642 4.470 0.000 0.000 0.222 352 S C 0.809 175.433 174.600 0.040 0.000 1.008 352 S CA 0.166 58.379 58.200 0.023 0.000 0.928 352 S CB 0.215 63.427 63.200 0.019 0.000 0.781 352 S HN 0.395 nan 8.310 nan 0.000 0.518 353 A N 3.110 125.957 122.820 0.044 0.000 2.332 353 A HA 0.532 4.852 4.320 0.000 0.000 0.258 353 A C -2.268 175.309 177.584 -0.012 0.000 1.087 353 A CA -1.305 50.765 52.037 0.056 0.000 0.802 353 A CB -0.002 19.051 19.000 0.088 0.000 1.042 353 A HN 0.163 nan 8.150 nan 0.000 0.489 354 P HA 0.375 nan 4.420 nan 0.000 0.281 354 P C -0.701 176.412 177.300 -0.311 0.000 1.281 354 P CA -0.372 62.590 63.100 -0.231 0.000 0.811 354 P CB 0.908 32.347 31.700 -0.436 0.000 1.154 355 V N 0.928 120.705 119.914 -0.228 0.000 2.567 355 V HA 0.184 4.304 4.120 0.000 0.000 0.289 355 V C -0.268 175.622 176.094 -0.341 0.000 1.049 355 V CA -0.118 62.080 62.300 -0.170 0.000 0.969 355 V CB 0.005 31.790 31.823 -0.063 0.000 0.995 355 V HN 0.376 nan 8.190 nan 0.000 0.471 356 Y N 4.298 124.517 120.300 -0.136 0.000 2.331 356 Y HA 0.657 5.207 4.550 0.000 0.000 0.338 356 Y C 0.126 175.950 175.900 -0.126 0.000 0.992 356 Y CA -0.499 57.527 58.100 -0.123 0.000 1.121 356 Y CB 1.424 39.881 38.460 -0.005 0.000 1.184 356 Y HN 0.396 nan 8.280 nan 0.000 0.469 357 I N 2.816 123.352 120.570 -0.057 0.000 2.498 357 I HA 0.326 4.496 4.170 0.000 0.000 0.290 357 I C -0.594 175.563 176.117 0.065 0.000 1.032 357 I CA -0.620 60.653 61.300 -0.045 0.000 1.073 357 I CB 2.175 40.101 38.000 -0.124 0.000 1.251 357 I HN 0.519 nan 8.210 nan 0.000 0.426 358 T N 6.758 121.322 114.554 0.017 0.000 2.749 358 T HA 0.423 4.773 4.350 0.000 0.000 0.287 358 T C 0.030 174.799 174.700 0.115 0.000 0.970 358 T CA -0.008 62.119 62.100 0.046 0.000 0.980 358 T CB 1.184 70.044 68.868 -0.014 0.000 0.924 358 T HN 0.375 nan 8.240 nan 0.000 0.456 359 I N 3.020 123.696 120.570 0.176 0.000 3.007 359 I HA 0.384 4.554 4.170 0.000 0.000 0.333 359 I C 1.009 177.237 176.117 0.186 0.000 1.489 359 I CA -0.188 61.262 61.300 0.250 0.000 0.906 359 I CB 0.209 38.386 38.000 0.294 0.000 1.702 359 I HN 0.745 nan 8.210 nan 0.000 0.548 360 G N 0.951 109.850 108.800 0.165 0.000 3.678 360 G HA2 0.112 4.072 3.960 0.000 0.000 0.287 360 G HA3 0.112 4.072 3.960 0.000 0.000 0.287 360 G C 0.253 175.321 174.900 0.280 0.000 1.280 360 G CA 0.127 45.352 45.100 0.210 0.000 1.118 360 G HN 0.513 nan 8.290 nan 0.000 0.563 361 D N -0.540 120.031 120.400 0.284 0.000 2.643 361 D HA 0.250 4.890 4.640 0.000 0.000 0.244 361 D C 1.565 178.123 176.300 0.430 0.000 1.257 361 D CA -0.063 54.144 54.000 0.344 0.000 0.831 361 D CB 0.544 41.547 40.800 0.338 0.000 1.043 361 D HN 0.092 nan 8.370 nan 0.000 0.488 362 A N 0.119 123.136 122.820 0.329 0.000 2.119 362 A HA 0.423 4.743 4.320 0.000 0.000 0.217 362 A C 1.892 179.593 177.584 0.196 0.000 1.153 362 A CA 1.224 53.433 52.037 0.287 0.000 0.692 362 A CB -0.187 18.982 19.000 0.282 0.000 0.799 362 A HN 0.598 nan 8.150 nan 0.000 0.458 363 G N -0.909 107.983 108.800 0.152 0.000 3.211 363 G HA2 -0.144 3.816 3.960 0.000 0.000 0.202 363 G HA3 -0.144 3.816 3.960 0.000 0.000 0.202 363 G C 0.467 175.201 174.900 -0.277 0.000 1.035 363 G CA 0.385 45.355 45.100 -0.217 0.000 0.846 363 G HN 1.312 nan 8.290 nan 0.000 0.464 364 N N 0.135 118.675 118.700 -0.267 0.000 1.099 364 N HA -0.387 4.353 4.740 0.000 0.000 0.125 364 N C 0.969 176.121 175.510 -0.597 0.000 0.649 364 N CA 2.945 55.563 53.050 -0.719 0.000 0.865 364 N CB -1.416 36.483 38.487 -0.979 0.000 1.240 364 N HN 1.489 nan 8.380 nan 0.000 0.580 365 Y N -1.409 118.534 120.300 -0.595 0.000 2.683 365 Y HA 0.645 5.195 4.550 0.000 0.000 0.297 365 Y C 1.499 177.299 175.900 -0.167 0.000 1.147 365 Y CA -0.650 57.250 58.100 -0.333 0.000 1.274 365 Y CB -0.121 38.175 38.460 -0.274 0.000 1.143 365 Y HN 1.139 nan 8.280 nan 0.000 0.527 366 G N -0.237 108.349 108.800 -0.357 0.000 2.141 366 G HA2 -0.212 3.748 3.960 0.000 0.000 0.231 366 G HA3 -0.212 3.748 3.960 0.000 0.000 0.231 366 G C -0.506 174.383 174.900 -0.018 0.000 0.984 366 G CA -0.025 44.961 45.100 -0.189 0.000 0.660 366 G HN 0.356 nan 8.290 nan 0.000 0.525 367 V N 1.734 121.522 119.914 -0.211 0.000 2.581 367 V HA 0.768 4.888 4.120 0.000 0.000 0.303 367 V C 0.199 176.324 176.094 0.052 0.000 1.041 367 V CA -1.062 61.192 62.300 -0.077 0.000 0.907 367 V CB 2.086 33.761 31.823 -0.246 0.000 0.994 367 V HN 0.259 nan 8.190 nan 0.000 0.442 368 I N 2.419 122.992 120.570 0.005 0.000 2.569 368 I HA 0.479 4.649 4.170 0.000 0.000 0.296 368 I C -0.896 175.219 176.117 -0.003 0.000 1.028 368 I CA -0.471 60.757 61.300 -0.120 0.000 1.082 368 I CB 2.331 40.039 38.000 -0.487 0.000 1.264 368 I HN 0.621 nan 8.210 nan 0.000 0.429 369 D N 5.267 125.695 120.400 0.047 0.000 2.380 369 D HA 0.190 4.830 4.640 0.000 0.000 0.230 369 D C 0.870 177.255 176.300 0.141 0.000 1.154 369 D CA 0.082 54.126 54.000 0.074 0.000 0.859 369 D CB 1.355 42.203 40.800 0.081 0.000 1.045 369 D HN 0.538 nan 8.370 nan 0.000 0.495 370 S N 1.642 117.404 115.700 0.104 0.000 2.505 370 S HA -0.034 4.436 4.470 0.000 0.000 0.216 370 S C 0.792 175.434 174.600 0.069 0.000 1.018 370 S CA -0.466 57.799 58.200 0.109 0.000 0.911 370 S CB 0.163 63.386 63.200 0.039 0.000 0.818 370 S HN 0.241 nan 8.310 nan 0.000 0.497 371 N N 2.901 121.634 118.700 0.055 0.000 2.442 371 N HA 0.363 5.103 4.740 0.000 0.000 0.265 371 N C -0.425 175.065 175.510 -0.033 0.000 1.138 371 N CA -0.024 53.021 53.050 -0.009 0.000 0.956 371 N CB 0.196 38.669 38.487 -0.022 0.000 1.067 371 N HN 0.561 nan 8.380 nan 0.000 0.474 372 M N 1.567 121.069 119.600 -0.163 0.000 2.619 372 M HA 0.511 4.991 4.480 0.000 0.000 0.297 372 M C -0.690 175.435 176.300 -0.292 0.000 1.229 372 M CA -1.154 53.957 55.300 -0.315 0.000 0.860 372 M CB 1.462 33.688 32.600 -0.623 0.000 1.741 372 M HN -0.009 nan 8.290 nan 0.000 0.462 373 I N 2.316 122.675 120.570 -0.352 0.000 2.668 373 I HA 0.085 4.255 4.170 0.000 0.000 0.285 373 I C -0.076 175.878 176.117 -0.273 0.000 1.168 373 I CA 0.692 61.783 61.300 -0.348 0.000 1.424 373 I CB -0.197 37.526 38.000 -0.462 0.000 1.377 373 I HN 0.751 nan 8.210 nan 0.000 0.560 374 Q N 7.946 127.620 119.800 -0.211 0.000 2.342 374 Q HA 0.592 4.932 4.340 0.000 0.000 0.267 374 Q C -2.115 173.802 176.000 -0.137 0.000 1.038 374 Q CA -1.265 54.436 55.803 -0.170 0.000 0.832 374 Q CB 1.666 30.320 28.738 -0.140 0.000 1.323 374 Q HN 0.481 nan 8.270 nan 0.000 0.448 375 P HA 0.148 nan 4.420 nan 0.000 0.279 375 P C -1.069 176.127 177.300 -0.174 0.000 1.276 375 P CA -0.689 62.330 63.100 -0.135 0.000 0.801 375 P CB 0.646 32.283 31.700 -0.105 0.000 1.127 376 Q N 1.365 121.051 119.800 -0.191 0.000 2.263 376 Q HA 0.089 4.429 4.340 0.000 0.000 0.289 376 Q C -1.729 174.122 176.000 -0.249 0.000 1.061 376 Q CA -1.220 54.439 55.803 -0.240 0.000 0.927 376 Q CB 0.117 28.719 28.738 -0.226 0.000 1.154 376 Q HN 0.257 nan 8.270 nan 0.000 0.378 377 P HA -0.024 nan 4.420 nan 0.000 0.272 377 P C -0.059 177.013 177.300 -0.380 0.000 1.223 377 P CA -0.069 62.793 63.100 -0.396 0.000 0.784 377 P CB 0.833 32.120 31.700 -0.689 0.000 0.923 378 E N 1.407 121.489 120.200 -0.196 0.000 2.085 378 E HA -0.204 4.146 4.350 0.000 0.000 0.194 378 E C 1.810 178.369 176.600 -0.069 0.000 0.994 378 E CA 1.711 58.056 56.400 -0.092 0.000 0.801 378 E CB -0.758 28.941 29.700 -0.002 0.000 0.743 378 E HN 0.687 nan 8.360 nan 0.000 0.453 379 Y N 0.474 120.771 120.300 -0.005 0.000 2.497 379 Y HA 0.082 4.632 4.550 0.000 0.000 0.292 379 Y C 1.171 177.050 175.900 -0.035 0.000 1.137 379 Y CA 0.451 58.533 58.100 -0.031 0.000 1.285 379 Y CB -0.343 38.106 38.460 -0.017 0.000 0.991 379 Y HN -0.233 nan 8.280 nan 0.000 0.556 380 S N 0.434 115.949 115.700 -0.309 0.000 2.452 380 S HA 0.648 5.118 4.470 0.000 0.000 0.284 380 S C 0.961 175.509 174.600 -0.086 0.000 1.171 380 S CA -0.152 57.943 58.200 -0.174 0.000 1.064 380 S CB 1.017 64.019 63.200 -0.330 0.000 0.967 380 S HN 0.578 nan 8.310 nan 0.000 0.484 381 A N 4.845 127.665 122.820 0.001 0.000 1.911 381 A HA 0.434 4.754 4.320 0.000 0.000 0.212 381 A C 0.189 177.848 177.584 0.125 0.000 1.189 381 A CA 0.335 52.402 52.037 0.050 0.000 0.639 381 A CB -0.001 19.042 19.000 0.072 0.000 0.839 381 A HN 0.818 nan 8.150 nan 0.000 0.449 382 F N -0.249 119.667 119.950 -0.058 0.000 2.615 382 F HA 0.604 5.131 4.527 -0.000 0.000 0.312 382 F C -1.190 174.531 175.800 -0.131 0.000 1.119 382 F CA -1.128 56.850 58.000 -0.036 0.000 0.979 382 F CB 1.476 40.514 39.000 0.063 0.000 1.266 382 F HN 0.262 nan 8.300 nan 0.000 0.444 383 R N 3.631 124.024 120.500 -0.178 0.000 2.584 383 R HA 0.717 5.057 4.340 0.000 0.000 0.276 383 R C -1.879 174.375 176.300 -0.076 0.000 1.046 383 R CA -1.005 55.067 56.100 -0.047 0.000 0.906 383 R CB 2.299 32.523 30.300 -0.126 0.000 1.215 383 R HN 0.655 nan 8.270 nan 0.000 0.449 384 E N 1.816 122.131 120.200 0.191 0.000 2.363 384 E HA 0.493 4.843 4.350 0.000 0.000 0.281 384 E C -1.524 175.277 176.600 0.335 0.000 0.953 384 E CA -0.955 55.595 56.400 0.249 0.000 0.778 384 E CB 2.200 32.166 29.700 0.443 0.000 1.220 384 E HN 0.795 nan 8.360 nan 0.000 0.431 385 A N 2.794 125.782 122.820 0.281 0.000 2.923 385 A HA 0.552 4.872 4.320 0.000 0.000 0.306 385 A C -0.807 176.857 177.584 0.133 0.000 1.542 385 A CA -0.104 52.056 52.037 0.204 0.000 1.225 385 A CB 0.051 19.150 19.000 0.165 0.000 1.147 385 A HN 0.317 nan 8.150 nan 0.000 0.542 386 S N 0.338 116.177 115.700 0.231 0.000 2.556 386 S HA 0.667 5.137 4.470 0.000 0.000 0.271 386 S C -0.779 173.938 174.600 0.197 0.000 1.135 386 S CA -0.519 57.781 58.200 0.166 0.000 0.858 386 S CB 0.763 64.161 63.200 0.331 0.000 1.114 386 S HN 0.421 nan 8.310 nan 0.000 0.468 387 F N 1.759 121.836 119.950 0.211 0.000 2.459 387 F HA 0.666 5.193 4.527 -0.000 0.000 0.346 387 F C 1.361 177.243 175.800 0.138 0.000 1.128 387 F CA 0.707 58.807 58.000 0.167 0.000 1.268 387 F CB 0.731 39.772 39.000 0.069 0.000 1.161 387 F HN 0.826 nan 8.300 nan 0.000 0.583 388 G N 0.686 109.725 108.800 0.398 0.000 2.317 388 G HA2 0.407 4.367 3.960 0.000 0.000 0.293 388 G HA3 0.407 4.367 3.960 0.000 0.000 0.293 388 G C -1.967 173.144 174.900 0.351 0.000 1.287 388 G CA -0.879 44.355 45.100 0.223 0.000 0.850 388 G HN 0.961 nan 8.290 nan 0.000 0.515 389 H N -1.237 117.913 119.070 0.134 0.000 2.977 389 H HA 0.814 5.370 4.556 0.000 0.000 0.350 389 H C -0.140 175.284 175.328 0.160 0.000 1.238 389 H CA -0.401 55.741 56.048 0.156 0.000 1.124 389 H CB 1.503 31.311 29.762 0.077 0.000 1.866 389 H HN 1.289 nan 8.280 nan 0.000 0.550 390 G N 0.455 109.320 108.800 0.108 0.000 2.537 390 G HA2 0.572 4.532 3.960 0.000 0.000 0.323 390 G HA3 0.572 4.532 3.960 0.000 0.000 0.323 390 G C -0.852 174.032 174.900 -0.026 0.000 1.207 390 G CA -0.943 44.146 45.100 -0.018 0.000 0.976 390 G HN 0.445 nan 8.290 nan 0.000 0.487 391 M N 0.686 120.138 119.600 -0.247 0.000 2.224 391 M HA 0.309 4.789 4.480 0.000 0.000 0.281 391 M C -2.005 174.290 176.300 -0.008 0.000 1.025 391 M CA -0.601 54.651 55.300 -0.080 0.000 0.954 391 M CB 2.037 34.537 32.600 -0.167 0.000 1.639 391 M HN 0.473 nan 8.290 nan 0.000 0.461 392 F N 3.290 123.277 119.950 0.061 0.000 2.311 392 F HA 0.381 4.908 4.527 0.000 0.000 0.371 392 F C -0.257 175.553 175.800 0.017 0.000 1.083 392 F CA -0.701 57.372 58.000 0.122 0.000 1.113 392 F CB 0.422 39.541 39.000 0.199 0.000 1.349 392 F HN 0.484 nan 8.300 nan 0.000 0.470 393 D N 6.450 126.636 120.400 -0.357 0.000 2.428 393 D HA 0.263 4.903 4.640 0.000 0.000 0.221 393 D C -0.137 175.931 176.300 -0.387 0.000 1.123 393 D CA -0.100 53.730 54.000 -0.284 0.000 0.869 393 D CB 0.453 41.134 40.800 -0.197 0.000 1.032 393 D HN 0.414 nan 8.370 nan 0.000 0.506 394 I N 4.508 124.883 120.570 -0.326 0.000 2.471 394 I HA 0.047 4.217 4.170 0.000 0.000 0.286 394 I C 1.571 177.650 176.117 -0.063 0.000 1.079 394 I CA -0.225 60.876 61.300 -0.331 0.000 1.398 394 I CB 1.007 38.883 38.000 -0.207 0.000 1.403 394 I HN 0.260 nan 8.210 nan 0.000 0.530 395 K N 4.615 125.052 120.400 0.061 0.000 2.216 395 K HA 0.248 4.568 4.320 0.000 0.000 0.207 395 K C 0.206 176.920 176.600 0.190 0.000 1.041 395 K CA 0.732 57.114 56.287 0.158 0.000 0.966 395 K CB 0.079 32.740 32.500 0.268 0.000 0.955 395 K HN 0.567 nan 8.250 nan 0.000 0.468 396 N N 0.064 118.949 118.700 0.307 0.000 3.167 396 N HA 0.156 4.896 4.740 0.000 0.000 0.323 396 N C 0.795 176.590 175.510 0.475 0.000 1.478 396 N CA -0.484 52.739 53.050 0.287 0.000 0.753 396 N CB 0.572 39.186 38.487 0.212 0.000 1.721 396 N HN -0.050 nan 8.380 nan 0.000 0.618 397 R N -0.948 119.690 120.500 0.229 0.000 2.189 397 R HA -0.016 4.324 4.340 0.000 0.000 0.218 397 R C 0.973 177.374 176.300 0.167 0.000 1.074 397 R CA 1.781 57.917 56.100 0.060 0.000 0.991 397 R CB -0.581 29.423 30.300 -0.494 0.000 0.883 397 R HN 0.657 nan 8.270 nan 0.000 0.457 398 T N -3.119 111.647 114.554 0.352 0.000 3.015 398 T HA 0.147 4.497 4.350 0.000 0.000 0.250 398 T C 0.452 175.523 174.700 0.619 0.000 1.057 398 T CA -0.177 62.173 62.100 0.418 0.000 1.066 398 T CB -0.030 68.963 68.868 0.208 0.000 0.959 398 T HN 0.253 nan 8.240 nan 0.000 0.488 399 H N 0.541 120.064 119.070 0.756 0.000 2.717 399 H HA 0.737 5.293 4.556 0.000 0.000 0.366 399 H C -1.127 174.511 175.328 0.515 0.000 1.132 399 H CA -0.863 55.642 56.048 0.762 0.000 1.180 399 H CB 2.229 32.270 29.762 0.465 0.000 1.678 399 H HN 0.405 nan 8.280 nan 0.000 0.537 400 A N 2.349 125.398 122.820 0.382 0.000 2.486 400 A HA 0.291 4.611 4.320 0.000 0.000 0.300 400 A C -1.594 175.896 177.584 -0.157 0.000 1.048 400 A CA -0.641 51.183 52.037 -0.356 0.000 0.696 400 A CB 1.703 19.785 19.000 -1.531 0.000 1.278 400 A HN 0.873 nan 8.150 nan 0.000 0.405 401 H N 2.206 120.929 119.070 -0.578 0.000 2.551 401 H HA 0.562 5.118 4.556 0.000 0.000 0.321 401 H C -1.857 173.200 175.328 -0.451 0.000 1.028 401 H CA -0.460 55.138 56.048 -0.751 0.000 1.215 401 H CB 0.824 29.895 29.762 -1.151 0.000 1.414 401 H HN 0.584 nan 8.280 nan 0.000 0.480 402 F N 4.581 124.229 119.950 -0.503 0.000 2.421 402 F HA 0.374 4.901 4.527 0.000 0.000 0.337 402 F C -0.822 174.710 175.800 -0.447 0.000 1.105 402 F CA -0.390 57.441 58.000 -0.281 0.000 1.049 402 F CB 1.356 40.499 39.000 0.239 0.000 1.139 402 F HN 0.485 nan 8.300 nan 0.000 0.479 403 S N 4.449 119.304 115.700 -1.410 0.000 2.546 403 S HA 0.534 5.004 4.470 0.000 0.000 0.274 403 S C -1.876 172.120 174.600 -1.008 0.000 1.121 403 S CA -0.743 56.853 58.200 -1.007 0.000 0.887 403 S CB 1.395 64.163 63.200 -0.721 0.000 1.094 403 S HN 0.817 nan 8.310 nan 0.000 0.474 404 W N 3.627 124.438 121.300 -0.814 0.000 2.471 404 W HA 0.569 5.229 4.660 0.000 0.000 0.318 404 W C -1.050 175.151 176.519 -0.531 0.000 1.034 404 W CA -0.832 56.068 57.345 -0.740 0.000 1.224 404 W CB 1.223 30.103 29.460 -0.968 0.000 1.335 404 W HN 0.846 nan 8.180 nan 0.000 0.452 405 N N 6.089 124.230 118.700 -0.933 0.000 2.417 405 N HA 0.386 5.126 4.740 0.000 0.000 0.274 405 N C -0.584 174.386 175.510 -0.899 0.000 0.987 405 N CA -0.343 52.231 53.050 -0.794 0.000 0.912 405 N CB 1.156 39.339 38.487 -0.506 0.000 1.177 405 N HN 0.572 nan 8.380 nan 0.000 0.490 406 R N 2.324 122.306 120.500 -0.864 0.000 2.531 406 R HA 0.176 4.516 4.340 0.000 0.000 0.273 406 R C 0.727 176.913 176.300 -0.190 0.000 1.070 406 R CA -0.608 55.115 56.100 -0.629 0.000 1.112 406 R CB 0.532 30.486 30.300 -0.576 0.000 1.049 406 R HN 0.554 nan 8.270 nan 0.000 0.508 407 N N 1.217 119.845 118.700 -0.120 0.000 2.396 407 N HA -0.108 4.632 4.740 0.000 0.000 0.180 407 N C 0.848 176.386 175.510 0.046 0.000 1.028 407 N CA 1.019 53.967 53.050 -0.170 0.000 0.893 407 N CB 0.203 38.633 38.487 -0.095 0.000 0.967 407 N HN 0.475 nan 8.380 nan 0.000 0.440 408 Q N -0.040 119.791 119.800 0.053 0.000 2.451 408 Q HA 0.137 4.477 4.340 0.000 0.000 0.206 408 Q C -0.339 175.700 176.000 0.065 0.000 0.947 408 Q CA 0.512 56.358 55.803 0.070 0.000 0.937 408 Q CB 0.337 29.107 28.738 0.053 0.000 1.025 408 Q HN 0.252 nan 8.270 nan 0.000 0.511 409 D N -0.175 120.261 120.400 0.060 0.000 2.440 409 D HA 0.400 5.040 4.640 0.000 0.000 0.258 409 D C 0.294 176.605 176.300 0.019 0.000 1.092 409 D CA -0.442 53.568 54.000 0.016 0.000 1.016 409 D CB 0.559 41.327 40.800 -0.055 0.000 1.141 409 D HN 0.123 nan 8.370 nan 0.000 0.552 410 G N -0.690 108.079 108.800 -0.051 0.000 2.594 410 G HA2 0.212 4.172 3.960 0.000 0.000 0.243 410 G HA3 0.212 4.172 3.960 0.000 0.000 0.243 410 G C 1.175 175.954 174.900 -0.203 0.000 1.229 410 G CA -0.524 44.504 45.100 -0.120 0.000 0.843 410 G HN 0.255 nan 8.290 nan 0.000 0.578 411 V N 1.407 121.123 119.914 -0.330 0.000 2.688 411 V HA -0.162 3.958 4.120 0.000 0.000 0.256 411 V C 2.645 178.644 176.094 -0.158 0.000 1.084 411 V CA 2.363 64.458 62.300 -0.341 0.000 1.103 411 V CB -0.482 31.146 31.823 -0.325 0.000 0.688 411 V HN 0.857 nan 8.190 nan 0.000 0.480 412 A N -1.156 121.586 122.820 -0.131 0.000 2.390 412 A HA 0.372 4.692 4.320 0.000 0.000 0.232 412 A C 0.707 178.232 177.584 -0.098 0.000 1.233 412 A CA -0.033 51.944 52.037 -0.100 0.000 0.907 412 A CB 0.203 19.154 19.000 -0.082 0.000 0.967 412 A HN 0.251 nan 8.150 nan 0.000 0.512 413 V N 1.239 121.088 119.914 -0.108 0.000 2.686 413 V HA 0.171 4.291 4.120 0.000 0.000 0.295 413 V C -0.051 175.950 176.094 -0.156 0.000 1.055 413 V CA -0.053 62.184 62.300 -0.106 0.000 1.050 413 V CB 1.110 32.876 31.823 -0.094 0.000 0.984 413 V HN 0.510 nan 8.190 nan 0.000 0.482 414 E N 2.736 122.853 120.200 -0.138 0.000 2.331 414 E HA 0.445 4.795 4.350 0.000 0.000 0.243 414 E C 0.572 177.095 176.600 -0.128 0.000 0.925 414 E CA -0.339 55.953 56.400 -0.180 0.000 0.760 414 E CB 1.531 31.143 29.700 -0.145 0.000 1.254 414 E HN 0.776 nan 8.360 nan 0.000 0.419 415 A N 2.864 125.577 122.820 -0.179 0.000 2.070 415 A HA -0.110 4.210 4.320 0.000 0.000 0.220 415 A C 0.679 178.290 177.584 0.045 0.000 1.159 415 A CA 1.286 53.303 52.037 -0.033 0.000 0.656 415 A CB 0.069 19.009 19.000 -0.100 0.000 0.800 415 A HN 0.517 nan 8.150 nan 0.000 0.453 416 D N -1.663 118.707 120.400 -0.050 0.000 2.859 416 D HA 0.527 5.167 4.640 0.000 0.000 0.223 416 D C -1.224 175.013 176.300 -0.105 0.000 1.218 416 D CA 0.368 54.269 54.000 -0.164 0.000 0.850 416 D CB 1.741 42.272 40.800 -0.449 0.000 1.656 416 D HN 0.181 nan 8.370 nan 0.000 0.484 417 S N 0.952 116.628 115.700 -0.041 0.000 2.543 417 S HA 0.769 5.239 4.470 0.000 0.000 0.273 417 S C -1.546 173.096 174.600 0.070 0.000 1.152 417 S CA -0.707 57.466 58.200 -0.044 0.000 0.910 417 S CB 1.164 64.374 63.200 0.018 0.000 1.105 417 S HN 0.338 nan 8.310 nan 0.000 0.465 418 V N 1.292 121.259 119.914 0.088 0.000 3.087 418 V HA 0.591 4.711 4.120 0.000 0.000 0.306 418 V C -1.490 174.668 176.094 0.105 0.000 1.187 418 V CA -0.821 61.551 62.300 0.119 0.000 0.999 418 V CB 1.995 33.875 31.823 0.096 0.000 1.049 418 V HN 0.995 nan 8.190 nan 0.000 0.431 419 W N 1.834 123.172 121.300 0.064 0.000 2.390 419 W HA 0.685 5.345 4.660 0.000 0.000 0.312 419 W C -0.545 175.770 176.519 -0.339 0.000 1.123 419 W CA -0.208 57.128 57.345 -0.015 0.000 1.202 419 W CB 1.153 30.568 29.460 -0.076 0.000 1.251 419 W HN 0.354 nan 8.180 nan 0.000 0.511 420 F N 3.710 123.679 119.950 0.032 0.000 2.408 420 F HA 0.382 4.909 4.527 0.000 0.000 0.344 420 F C -0.301 175.651 175.800 0.253 0.000 1.112 420 F CA -0.651 57.400 58.000 0.086 0.000 1.096 420 F CB 0.401 39.576 39.000 0.292 0.000 1.129 420 F HN -0.010 nan 8.300 nan 0.000 0.486 421 F N 2.852 123.109 119.950 0.513 0.000 2.411 421 F HA 0.224 4.751 4.527 0.000 0.000 0.352 421 F C 0.619 176.639 175.800 0.367 0.000 1.123 421 F CA -1.585 56.654 58.000 0.398 0.000 1.044 421 F CB 0.441 39.515 39.000 0.123 0.000 1.135 421 F HN 0.388 nan 8.300 nan 0.000 0.461 422 N N 3.314 122.289 118.700 0.460 0.000 2.359 422 N HA -0.092 4.648 4.740 0.000 0.000 0.261 422 N C 1.209 176.773 175.510 0.091 0.000 1.267 422 N CA 0.022 53.039 53.050 -0.056 0.000 0.864 422 N CB 0.643 38.900 38.487 -0.383 0.000 1.063 422 N HN 0.495 nan 8.380 nan 0.000 0.474 423 R N 2.085 122.624 120.500 0.065 0.000 2.193 423 R HA -0.158 4.182 4.340 0.000 0.000 0.229 423 R C 1.223 177.543 176.300 0.033 0.000 1.110 423 R CA 1.181 57.317 56.100 0.060 0.000 0.988 423 R CB -0.712 29.625 30.300 0.061 0.000 0.871 423 R HN 0.716 nan 8.270 nan 0.000 0.458 424 H N -2.000 117.015 119.070 -0.092 0.000 2.506 424 H HA 0.023 4.579 4.556 0.000 0.000 0.289 424 H C 0.931 176.069 175.328 -0.317 0.000 1.009 424 H CA 0.841 56.749 56.048 -0.232 0.000 1.303 424 H CB 0.097 29.678 29.762 -0.301 0.000 1.453 424 H HN 0.054 nan 8.280 nan 0.000 0.526 425 W N -1.181 120.073 121.300 -0.076 0.000 3.177 425 W HA 0.245 4.905 4.660 -0.000 0.000 0.309 425 W C -0.500 176.075 176.519 0.094 0.000 1.224 425 W CA -0.176 57.135 57.345 -0.057 0.000 1.718 425 W CB 0.651 30.111 29.460 0.000 0.000 1.078 425 W HN 0.089 nan 8.180 nan 0.000 0.618 426 Y N 1.813 122.175 120.300 0.103 0.000 2.643 426 Y HA 0.260 4.810 4.550 0.000 0.000 0.290 426 Y C -2.610 173.310 175.900 0.034 0.000 1.064 426 Y CA -3.091 55.038 58.100 0.048 0.000 1.205 426 Y CB 0.513 39.004 38.460 0.052 0.000 1.130 426 Y HN -0.242 nan 8.280 nan 0.000 0.593 427 P HA 0.074 nan 4.420 nan 0.000 0.231 427 P C -0.144 177.021 177.300 -0.224 0.000 1.756 427 P CA 0.621 63.644 63.100 -0.129 0.000 0.990 427 P CB 0.635 32.280 31.700 -0.092 0.000 1.973 428 V N 1.150 120.842 119.914 -0.369 0.000 2.630 428 V HA 0.350 4.470 4.120 0.000 0.000 0.305 428 V C -0.036 176.028 176.094 -0.051 0.000 1.046 428 V CA -0.902 61.190 62.300 -0.348 0.000 0.934 428 V CB 1.702 33.062 31.823 -0.772 0.000 1.003 428 V HN 0.119 nan 8.190 nan 0.000 0.451 429 D N 3.824 124.215 120.400 -0.016 0.000 2.434 429 D HA 0.035 4.675 4.640 0.000 0.000 0.252 429 D C -0.179 176.228 176.300 0.178 0.000 1.185 429 D CA 0.217 54.254 54.000 0.060 0.000 0.886 429 D CB 1.144 41.962 40.800 0.030 0.000 1.148 429 D HN 0.820 nan 8.370 nan 0.000 0.483 430 D N 0.976 121.474 120.400 0.164 0.000 2.643 430 D HA 0.084 4.724 4.640 0.000 0.000 0.244 430 D C 0.194 176.502 176.300 0.013 0.000 1.257 430 D CA -0.565 53.513 54.000 0.130 0.000 0.831 430 D CB -0.105 40.627 40.800 -0.113 0.000 1.043 430 D HN -0.018 nan 8.370 nan 0.000 0.488 431 S N -0.098 115.625 115.700 0.038 0.000 2.572 431 S HA 0.373 4.843 4.470 0.000 0.000 0.262 431 S C 0.514 175.138 174.600 0.042 0.000 1.375 431 S CA 0.041 58.255 58.200 0.022 0.000 0.996 431 S CB 0.707 63.926 63.200 0.032 0.000 0.892 431 S HN 0.393 nan 8.310 nan 0.000 0.562 432 T N 0.000 114.580 114.554 0.044 0.000 3.816 432 T HA 0.000 4.350 4.350 0.000 0.000 0.228 432 T CA 0.000 62.143 62.100 0.072 0.000 1.349 432 T CB 0.000 68.919 68.868 0.085 0.000 0.612 432 T HN 0.000 nan 8.240 nan 0.000 0.658