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_C DATA FIRST_RESID 9 DATA SEQUENCE RDMPLDSDVF RVPPGYNAPQ QVHITQGDLV GRAMIISWVT MDEPGSSAVR DATA SEQUENCE YWSEKNGRKR IAKGKMSTYR FFNYSSGFIH HTTIRKLKYN TKYYYEVGLR DATA SEQUENCE NTTRRFSFIT PPQTGLDVPY TFGLIGDLGQ SFDSNTTLSH YELSPKKGQT DATA SEQUENCE VLFVGDLSYA DRYPNHDNVR WDTWGRFTER SVAYQPWIWT AGNHEIEFAP DATA SEQUENCE EINETEPFKP FSYRYHVPYE ASQSTSPFWY SIKRASAHII VLSSYSAYGR DATA SEQUENCE GTPQYTWLKK ELRKVKRSET PWLIVLMHSP LYNSYNHHFM EGEAMRTKFE DATA SEQUENCE AWFVKYKVDV VFAGHVHAYE RSERVSNIAY 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 0.000 176.275 176.300 -0.042 0.000 0.893 9 R CA 0.000 56.153 56.100 0.089 0.000 0.921 9 R CB 0.000 30.360 30.300 0.099 0.000 0.687 10 D N 1.882 122.251 120.400 -0.053 0.000 2.372 10 D HA 0.151 4.791 4.640 -0.000 0.000 0.243 10 D C 0.542 176.679 176.300 -0.270 0.000 1.121 10 D CA 0.371 54.299 54.000 -0.119 0.000 0.898 10 D CB 0.763 41.599 40.800 0.060 0.000 1.202 10 D HN 0.002 nan 8.370 nan 0.000 0.428 11 M N 3.437 122.767 119.600 -0.450 0.000 2.238 11 M HA 0.115 4.595 4.480 -0.000 0.000 0.350 11 M C -1.840 174.478 176.300 0.031 0.000 1.321 11 M CA -1.134 53.845 55.300 -0.535 0.000 1.097 11 M CB 0.368 32.585 32.600 -0.639 0.000 1.713 11 M HN 0.077 nan 8.290 nan 0.000 0.455 12 P HA -0.024 nan 4.420 nan 0.000 0.269 12 P C 0.422 177.895 177.300 0.288 0.000 1.217 12 P CA 0.037 63.237 63.100 0.167 0.000 0.783 12 P CB 0.686 32.474 31.700 0.148 0.000 0.898 13 L N 0.729 122.080 121.223 0.212 0.000 2.127 13 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 13 L C 1.815 178.855 176.870 0.283 0.000 1.089 13 L CA 1.777 56.746 54.840 0.215 0.000 0.757 13 L CB -0.885 41.224 42.059 0.085 0.000 0.899 13 L HN 0.497 nan 8.230 nan 0.000 0.434 14 D N -1.095 119.422 120.400 0.195 0.000 2.323 14 D HA -0.016 4.623 4.640 -0.000 0.000 0.239 14 D C 0.397 176.771 176.300 0.124 0.000 1.129 14 D CA -0.024 54.067 54.000 0.151 0.000 0.865 14 D CB 0.017 40.881 40.800 0.107 0.000 0.913 14 D HN 0.075 nan 8.370 nan 0.000 0.517 15 S N 1.904 117.676 115.700 0.120 0.000 2.576 15 S HA -0.017 4.453 4.470 -0.000 0.000 0.276 15 S C 1.383 175.936 174.600 -0.078 0.000 1.339 15 S CA -0.444 57.719 58.200 -0.062 0.000 1.039 15 S CB 1.376 64.352 63.200 -0.373 0.000 0.902 15 S HN 0.345 nan 8.310 nan 0.000 0.516 16 D N 2.135 122.501 120.400 -0.057 0.000 2.182 16 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 16 D C 1.805 178.092 176.300 -0.022 0.000 0.986 16 D CA 1.432 55.425 54.000 -0.011 0.000 0.847 16 D CB -0.615 40.190 40.800 0.009 0.000 0.942 16 D HN 0.450 nan 8.370 nan 0.000 0.467 17 V N -2.620 117.201 119.914 -0.155 0.000 2.809 17 V HA -0.058 4.062 4.120 -0.000 0.000 0.256 17 V C 1.622 177.746 176.094 0.050 0.000 1.080 17 V CA 0.743 62.991 62.300 -0.087 0.000 1.102 17 V CB -1.112 30.611 31.823 -0.166 0.000 0.705 17 V HN -0.087 nan 8.190 nan 0.000 0.475 18 F N 0.265 120.276 119.950 0.102 0.000 2.664 18 F HA 0.525 5.052 4.527 -0.000 0.000 0.303 18 F C 1.179 177.031 175.800 0.087 0.000 1.092 18 F CA -1.517 56.539 58.000 0.093 0.000 1.305 18 F CB -0.653 38.379 39.000 0.053 0.000 1.054 18 F HN 0.090 nan 8.300 nan 0.000 0.565 19 R N 1.375 122.008 120.500 0.222 0.000 2.570 19 R HA 0.181 4.521 4.340 -0.000 0.000 0.277 19 R C -0.509 175.883 176.300 0.153 0.000 1.039 19 R CA -0.000 56.195 56.100 0.159 0.000 1.065 19 R CB 0.391 30.758 30.300 0.112 0.000 0.964 19 R HN 0.024 nan 8.270 nan 0.000 0.428 20 V N 7.489 127.480 119.914 0.128 0.000 2.461 20 V HA 0.431 4.551 4.120 -0.000 0.000 0.275 20 V C -1.883 174.269 176.094 0.098 0.000 1.047 20 V CA -2.047 60.321 62.300 0.114 0.000 0.955 20 V CB 0.934 32.815 31.823 0.096 0.000 0.988 20 V HN 0.898 nan 8.190 nan 0.000 0.471 21 P HA 0.216 nan 4.420 nan 0.000 0.265 21 P C -2.553 174.788 177.300 0.069 0.000 1.193 21 P CA -0.723 62.427 63.100 0.085 0.000 0.765 21 P CB -0.007 31.751 31.700 0.096 0.000 0.823 22 P HA 0.213 nan 4.420 nan 0.000 0.271 22 P C 0.172 177.505 177.300 0.055 0.000 1.244 22 P CA 0.565 63.698 63.100 0.055 0.000 0.793 22 P CB 0.238 31.966 31.700 0.047 0.000 0.984 23 G N -0.477 108.363 108.800 0.068 0.000 2.907 23 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.686 23 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.686 23 G C -1.113 173.851 174.900 0.106 0.000 1.115 23 G CA -0.728 44.423 45.100 0.087 0.000 0.760 23 G HN 0.627 nan 8.290 nan 0.000 0.620 24 Y N 3.260 123.584 120.300 0.040 0.000 2.721 24 Y HA 0.212 4.762 4.550 -0.000 0.000 0.329 24 Y C 1.568 177.504 175.900 0.060 0.000 1.211 24 Y CA 1.377 59.505 58.100 0.047 0.000 1.512 24 Y CB 0.192 38.674 38.460 0.036 0.000 1.249 24 Y HN 1.041 nan 8.280 nan 0.000 0.549 25 N N 3.007 121.329 118.700 -0.630 0.000 2.721 25 N HA -0.256 4.484 4.740 -0.000 0.000 0.249 25 N C -0.850 174.601 175.510 -0.098 0.000 1.072 25 N CA 0.151 52.951 53.050 -0.416 0.000 0.710 25 N CB -0.670 37.499 38.487 -0.529 0.000 0.993 25 N HN 0.789 nan 8.380 nan 0.000 0.547 26 A N 0.810 123.609 122.820 -0.035 0.000 2.492 26 A HA 0.353 4.673 4.320 -0.000 0.000 0.254 26 A C -1.980 175.648 177.584 0.074 0.000 1.091 26 A CA -0.635 51.420 52.037 0.030 0.000 0.768 26 A CB 0.305 19.330 19.000 0.043 0.000 1.028 26 A HN 0.178 nan 8.150 nan 0.000 0.498 27 P HA 0.159 nan 4.420 nan 0.000 0.266 27 P C -0.363 177.041 177.300 0.174 0.000 1.195 27 P CA 0.328 63.527 63.100 0.165 0.000 0.768 27 P CB 0.475 32.161 31.700 -0.023 0.000 0.838 28 Q N 0.948 120.875 119.800 0.213 0.000 2.615 28 Q HA 0.424 4.764 4.340 -0.000 0.000 0.298 28 Q C -0.902 175.203 176.000 0.176 0.000 1.023 28 Q CA -1.021 54.887 55.803 0.176 0.000 0.768 28 Q CB 1.131 29.959 28.738 0.151 0.000 1.500 28 Q HN 0.234 nan 8.270 nan 0.000 0.441 29 Q N -0.806 119.086 119.800 0.153 0.000 2.468 29 Q HA -0.125 4.215 4.340 -0.000 0.000 0.289 29 Q C -0.822 175.287 176.000 0.182 0.000 1.299 29 Q CA 0.575 56.480 55.803 0.170 0.000 0.838 29 Q CB -1.816 27.033 28.738 0.185 0.000 1.195 29 Q HN 0.460 nan 8.270 nan 0.000 0.456 30 V N 1.194 121.135 119.914 0.044 0.000 2.715 30 V HA 0.376 4.496 4.120 -0.000 0.000 0.299 30 V C 0.255 176.304 176.094 -0.076 0.000 1.054 30 V CA 0.693 62.918 62.300 -0.124 0.000 1.077 30 V CB 0.648 32.167 31.823 -0.507 0.000 0.972 30 V HN 0.510 nan 8.190 nan 0.000 0.484 31 H N 2.313 121.309 119.070 -0.125 0.000 3.068 31 H HA 0.783 5.339 4.556 -0.000 0.000 0.342 31 H C -0.948 174.375 175.328 -0.008 0.000 1.284 31 H CA -1.079 54.931 56.048 -0.063 0.000 1.181 31 H CB 1.231 31.044 29.762 0.086 0.000 1.898 31 H HN 0.662 nan 8.280 nan 0.000 0.540 32 I N -1.031 119.617 120.570 0.130 0.000 3.145 32 I HA 0.941 5.111 4.170 -0.000 0.000 0.313 32 I C -1.151 175.065 176.117 0.165 0.000 1.122 32 I CA -0.920 60.399 61.300 0.032 0.000 0.987 32 I CB 2.686 40.592 38.000 -0.157 0.000 1.236 32 I HN 0.838 nan 8.210 nan 0.000 0.453 33 T N 0.873 115.467 114.554 0.067 0.000 2.827 33 T HA 0.164 4.514 4.350 -0.000 0.000 0.328 33 T C -1.502 173.195 174.700 -0.005 0.000 1.598 33 T CA -0.505 61.652 62.100 0.096 0.000 1.043 33 T CB 1.687 70.698 68.868 0.239 0.000 1.447 33 T HN 0.940 nan 8.240 nan 0.000 0.491 34 Q N 1.128 120.937 119.800 0.015 0.000 2.283 34 Q HA 0.309 4.649 4.340 -0.000 0.000 0.301 34 Q C 1.089 177.066 176.000 -0.038 0.000 1.063 34 Q CA 1.124 56.915 55.803 -0.019 0.000 0.952 34 Q CB 0.213 28.977 28.738 0.043 0.000 1.166 34 Q HN 0.851 nan 8.270 nan 0.000 0.381 35 G N 3.525 112.270 108.800 -0.092 0.000 3.126 35 G HA2 0.041 4.001 3.960 -0.000 0.000 0.224 35 G HA3 0.041 4.001 3.960 -0.000 0.000 0.224 35 G C -0.363 174.481 174.900 -0.094 0.000 1.142 35 G CA 0.397 45.435 45.100 -0.103 0.000 0.759 35 G HN 0.827 nan 8.290 nan 0.000 0.550 36 D N -1.135 119.228 120.400 -0.062 0.000 2.867 36 D HA 0.220 4.860 4.640 -0.000 0.000 0.308 36 D C 0.867 177.166 176.300 -0.002 0.000 1.202 36 D CA -0.776 53.197 54.000 -0.045 0.000 1.035 36 D CB 0.787 41.559 40.800 -0.047 0.000 1.427 36 D HN -0.158 nan 8.370 nan 0.000 0.570 37 L N 0.244 121.473 121.223 0.009 0.000 2.145 37 L HA 0.069 4.409 4.340 -0.000 0.000 0.201 37 L C 2.058 178.944 176.870 0.027 0.000 1.075 37 L CA 1.637 56.492 54.840 0.025 0.000 0.773 37 L CB -0.318 41.754 42.059 0.022 0.000 0.936 37 L HN 0.522 nan 8.230 nan 0.000 0.451 38 V N -3.172 116.772 119.914 0.050 0.000 3.235 38 V HA 0.455 4.575 4.120 -0.000 0.000 0.259 38 V C 1.452 177.642 176.094 0.160 0.000 1.133 38 V CA 0.652 63.013 62.300 0.103 0.000 1.128 38 V CB -0.436 31.487 31.823 0.168 0.000 0.757 38 V HN 0.583 nan 8.190 nan 0.000 0.469 39 G N 0.951 109.811 108.800 0.100 0.000 2.168 39 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.197 39 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.197 39 G C 0.701 175.623 174.900 0.036 0.000 0.997 39 G CA 0.185 45.343 45.100 0.096 0.000 0.658 39 G HN 0.476 nan 8.290 nan 0.000 0.513 40 R N 0.116 120.584 120.500 -0.054 0.000 2.317 40 R HA 0.574 4.914 4.340 -0.000 0.000 0.208 40 R C 1.058 177.263 176.300 -0.159 0.000 0.914 40 R CA 0.880 56.864 56.100 -0.193 0.000 1.060 40 R CB 0.426 30.559 30.300 -0.279 0.000 1.015 40 R HN 0.592 nan 8.270 nan 0.000 0.498 41 A N 0.631 123.368 122.820 -0.138 0.000 2.479 41 A HA 0.775 5.095 4.320 -0.000 0.000 0.296 41 A C -1.290 176.155 177.584 -0.230 0.000 1.121 41 A CA -0.653 51.275 52.037 -0.181 0.000 0.743 41 A CB 1.729 20.645 19.000 -0.140 0.000 1.323 41 A HN 0.108 nan 8.150 nan 0.000 0.415 42 M N 0.937 120.358 119.600 -0.300 0.000 2.322 42 M HA 0.552 5.032 4.480 -0.000 0.000 0.285 42 M C -2.071 174.050 176.300 -0.299 0.000 1.119 42 M CA -0.092 54.981 55.300 -0.379 0.000 0.953 42 M CB 1.514 33.665 32.600 -0.748 0.000 1.701 42 M HN 0.536 nan 8.290 nan 0.000 0.479 43 I N 5.716 126.165 120.570 -0.201 0.000 2.325 43 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 43 I C -0.606 175.425 176.117 -0.142 0.000 1.019 43 I CA -0.602 60.626 61.300 -0.120 0.000 1.302 43 I CB 0.753 38.739 38.000 -0.024 0.000 1.401 43 I HN 0.493 nan 8.210 nan 0.000 0.485 44 I N 5.469 125.957 120.570 -0.137 0.000 2.336 44 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 44 I C 0.069 176.193 176.117 0.012 0.000 0.991 44 I CA -0.112 61.097 61.300 -0.151 0.000 1.227 44 I CB 1.159 39.032 38.000 -0.213 0.000 1.366 44 I HN 0.477 nan 8.210 nan 0.000 0.466 45 S N 5.989 121.597 115.700 -0.154 0.000 2.570 45 S HA 0.824 5.294 4.470 -0.000 0.000 0.286 45 S C -1.125 173.358 174.600 -0.194 0.000 1.099 45 S CA -0.677 57.286 58.200 -0.395 0.000 0.913 45 S CB 2.620 65.329 63.200 -0.819 0.000 1.085 45 S HN 0.723 nan 8.310 nan 0.000 0.480 46 W N -0.364 120.663 121.300 -0.455 0.000 2.929 46 W HA 0.708 5.368 4.660 -0.000 0.000 0.363 46 W C -2.711 173.763 176.519 -0.076 0.000 1.168 46 W CA -1.004 56.194 57.345 -0.245 0.000 1.163 46 W CB 0.133 29.483 29.460 -0.183 0.000 1.455 46 W HN 0.486 nan 8.180 nan 0.000 0.568 47 V N 1.900 121.897 119.914 0.137 0.000 2.823 47 V HA 0.826 4.946 4.120 -0.000 0.000 0.312 47 V C -0.313 175.916 176.094 0.226 0.000 1.072 47 V CA -0.629 61.727 62.300 0.093 0.000 0.937 47 V CB 1.875 33.729 31.823 0.053 0.000 1.013 47 V HN 0.702 nan 8.190 nan 0.000 0.430 48 T N 0.787 115.491 114.554 0.250 0.000 2.848 48 T HA 0.613 4.963 4.350 -0.000 0.000 0.285 48 T C 0.088 174.925 174.700 0.230 0.000 0.995 48 T CA -0.604 61.648 62.100 0.254 0.000 0.970 48 T CB 1.931 70.983 68.868 0.307 0.000 0.976 48 T HN 0.351 nan 8.240 nan 0.000 0.441 49 M N 1.175 120.844 119.600 0.116 0.000 2.534 49 M HA 0.229 4.709 4.480 -0.000 0.000 0.263 49 M C 1.323 177.684 176.300 0.102 0.000 1.152 49 M CA 0.781 56.111 55.300 0.050 0.000 1.145 49 M CB -0.059 32.544 32.600 0.005 0.000 1.333 49 M HN 0.667 nan 8.290 nan 0.000 0.477 50 D N 0.792 121.213 120.400 0.035 0.000 2.162 50 D HA 0.004 4.644 4.640 -0.000 0.000 0.205 50 D C 0.436 176.804 176.300 0.113 0.000 0.964 50 D CA 0.852 54.837 54.000 -0.026 0.000 0.847 50 D CB 0.352 40.876 40.800 -0.459 0.000 0.988 50 D HN 0.542 nan 8.370 nan 0.000 0.480 51 E N -1.439 118.802 120.200 0.068 0.000 2.423 51 E HA 0.245 4.595 4.350 -0.000 0.000 0.280 51 E C -2.624 173.703 176.600 -0.454 0.000 1.030 51 E CA -1.359 54.947 56.400 -0.157 0.000 0.812 51 E CB 2.019 31.689 29.700 -0.049 0.000 1.313 51 E HN -0.365 nan 8.360 nan 0.000 0.456 52 P HA -0.167 nan 4.420 nan 0.000 0.216 52 P C 0.640 177.915 177.300 -0.042 0.000 1.167 52 P CA 2.850 65.501 63.100 -0.749 0.000 0.914 52 P CB -0.280 31.073 31.700 -0.579 0.000 0.793 53 G N -1.792 107.000 108.800 -0.015 0.000 2.855 53 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.352 53 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.352 53 G C -0.165 174.841 174.900 0.177 0.000 1.415 53 G CA -0.270 44.894 45.100 0.107 0.000 0.871 53 G HN 0.400 nan 8.290 nan 0.000 0.543 54 S N -1.107 114.692 115.700 0.165 0.000 2.586 54 S HA 0.621 5.091 4.470 -0.000 0.000 0.274 54 S C 1.321 176.110 174.600 0.315 0.000 1.281 54 S CA 0.522 58.839 58.200 0.195 0.000 1.035 54 S CB 1.263 64.552 63.200 0.150 0.000 0.962 54 S HN 1.235 nan 8.310 nan 0.000 0.512 55 S N 2.544 118.442 115.700 0.331 0.000 2.540 55 S HA 0.348 4.818 4.470 -0.000 0.000 0.218 55 S C 0.597 175.449 174.600 0.421 0.000 0.977 55 S CA -0.116 58.329 58.200 0.409 0.000 0.918 55 S CB 0.035 63.365 63.200 0.217 0.000 0.806 55 S HN 0.869 nan 8.310 nan 0.000 0.496 56 A N 1.477 124.476 122.820 0.299 0.000 2.407 56 A HA 0.549 4.869 4.320 -0.000 0.000 0.248 56 A C -0.151 177.573 177.584 0.234 0.000 1.082 56 A CA -0.025 52.152 52.037 0.234 0.000 0.785 56 A CB 0.367 19.465 19.000 0.163 0.000 1.020 56 A HN 0.202 nan 8.150 nan 0.000 0.489 57 V N 2.464 122.509 119.914 0.218 0.000 2.588 57 V HA 0.473 4.593 4.120 -0.000 0.000 0.304 57 V C 0.119 176.394 176.094 0.301 0.000 1.042 57 V CA -0.624 61.791 62.300 0.192 0.000 0.877 57 V CB 1.668 33.583 31.823 0.153 0.000 0.996 57 V HN 0.986 nan 8.190 nan 0.000 0.425 58 R N 3.836 124.518 120.500 0.304 0.000 2.294 58 R HA 0.649 4.989 4.340 -0.000 0.000 0.319 58 R C -1.427 175.194 176.300 0.536 0.000 0.984 58 R CA -0.374 55.946 56.100 0.368 0.000 0.861 58 R CB 1.044 31.526 30.300 0.304 0.000 1.104 58 R HN 0.784 nan 8.270 nan 0.000 0.451 59 Y N 1.696 122.234 120.300 0.397 0.000 2.588 59 Y HA 0.786 5.336 4.550 -0.000 0.000 0.343 59 Y C -1.737 174.481 175.900 0.530 0.000 1.065 59 Y CA -1.782 56.502 58.100 0.307 0.000 1.038 59 Y CB 0.984 39.541 38.460 0.162 0.000 1.297 59 Y HN 0.718 nan 8.280 nan 0.000 0.467 60 W N 0.379 121.863 121.300 0.307 0.000 3.275 60 W HA 0.715 5.375 4.660 0.000 0.000 0.306 60 W C -1.756 174.942 176.519 0.299 0.000 1.259 60 W CA -1.096 56.379 57.345 0.217 0.000 1.194 60 W CB 0.476 29.975 29.460 0.065 0.000 1.375 60 W HN 0.818 nan 8.180 nan 0.000 0.564 61 S N 0.333 116.162 115.700 0.216 0.000 2.617 61 S HA 0.188 4.658 4.470 -0.000 0.000 0.269 61 S C 1.005 175.626 174.600 0.035 0.000 1.292 61 S CA 0.146 58.191 58.200 -0.257 0.000 1.010 61 S CB 1.515 64.452 63.200 -0.438 0.000 0.944 61 S HN 0.769 nan 8.310 nan 0.000 0.536 62 E N 2.225 122.385 120.200 -0.067 0.000 2.070 62 E HA -0.316 4.034 4.350 -0.000 0.000 0.197 62 E C 1.622 178.294 176.600 0.120 0.000 1.004 62 E CA 1.612 58.085 56.400 0.122 0.000 0.805 62 E CB -0.487 29.226 29.700 0.022 0.000 0.744 62 E HN 0.857 nan 8.360 nan 0.000 0.451 63 K N 1.241 121.664 120.400 0.038 0.000 1.992 63 K HA -0.095 4.225 4.320 -0.000 0.000 0.210 63 K C 1.281 177.918 176.600 0.062 0.000 1.036 63 K CA 0.924 57.236 56.287 0.041 0.000 0.946 63 K CB -0.599 31.908 32.500 0.012 0.000 0.742 63 K HN -0.003 nan 8.250 nan 0.000 0.442 64 N N 1.582 120.314 118.700 0.054 0.000 2.543 64 N HA -0.005 4.735 4.740 -0.000 0.000 0.289 64 N C 0.064 175.650 175.510 0.127 0.000 1.223 64 N CA -0.390 52.702 53.050 0.070 0.000 1.080 64 N CB 0.167 38.694 38.487 0.066 0.000 1.450 64 N HN 0.508 nan 8.380 nan 0.000 0.501 65 G N 2.562 111.429 108.800 0.110 0.000 3.337 65 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.226 65 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.226 65 G C 0.630 175.526 174.900 -0.005 0.000 1.295 65 G CA -0.257 44.908 45.100 0.109 0.000 1.427 65 G HN 0.571 nan 8.290 nan 0.000 0.535 66 R N 1.178 121.720 120.500 0.070 0.000 2.609 66 R HA 0.122 4.462 4.340 -0.000 0.000 0.271 66 R C 0.037 176.355 176.300 0.030 0.000 1.403 66 R CA -0.329 55.781 56.100 0.016 0.000 1.138 66 R CB -0.077 30.243 30.300 0.034 0.000 1.142 66 R HN 0.138 nan 8.270 nan 0.000 0.559 67 K N 4.411 124.770 120.400 -0.069 0.000 2.419 67 K HA 0.008 4.328 4.320 -0.000 0.000 0.282 67 K C 0.044 176.593 176.600 -0.086 0.000 1.056 67 K CA 0.571 56.834 56.287 -0.039 0.000 1.035 67 K CB 0.667 33.011 32.500 -0.259 0.000 0.921 67 K HN 0.409 nan 8.250 nan 0.000 0.472 68 R N 2.517 122.885 120.500 -0.222 0.000 2.875 68 R HA 0.612 4.952 4.340 -0.000 0.000 0.251 68 R C -0.115 176.056 176.300 -0.215 0.000 1.123 68 R CA -0.990 54.929 56.100 -0.301 0.000 1.064 68 R CB 1.260 31.265 30.300 -0.491 0.000 1.205 68 R HN 0.425 nan 8.270 nan 0.000 0.503 69 I N 0.381 120.949 120.570 -0.002 0.000 2.647 69 I HA 0.493 4.663 4.170 -0.000 0.000 0.295 69 I C -0.870 175.408 176.117 0.268 0.000 1.078 69 I CA -0.866 60.537 61.300 0.172 0.000 1.048 69 I CB 2.297 40.368 38.000 0.118 0.000 1.239 69 I HN 0.621 nan 8.210 nan 0.000 0.421 70 A N 5.612 128.621 122.820 0.315 0.000 2.356 70 A HA 0.679 4.999 4.320 -0.000 0.000 0.310 70 A C -0.930 176.755 177.584 0.170 0.000 1.075 70 A CA -0.737 51.436 52.037 0.226 0.000 0.746 70 A CB 1.178 20.288 19.000 0.184 0.000 1.221 70 A HN 0.670 nan 8.150 nan 0.000 0.443 71 K N 1.427 121.902 120.400 0.126 0.000 2.183 71 K HA 0.545 4.865 4.320 -0.000 0.000 0.274 71 K C 0.539 177.198 176.600 0.098 0.000 1.009 71 K CA -0.092 56.265 56.287 0.117 0.000 0.888 71 K CB 1.922 34.475 32.500 0.087 0.000 1.078 71 K HN 0.794 nan 8.250 nan 0.000 0.459 72 G N 2.056 110.926 108.800 0.117 0.000 3.008 72 G HA2 0.490 4.450 3.960 -0.000 0.000 0.181 72 G HA3 0.490 4.450 3.960 -0.000 0.000 0.181 72 G C -0.990 173.930 174.900 0.035 0.000 1.309 72 G CA -0.547 44.598 45.100 0.075 0.000 1.009 72 G HN 0.426 nan 8.290 nan 0.000 0.584 73 K N -0.497 119.895 120.400 -0.014 0.000 2.469 73 K HA 0.507 4.827 4.320 -0.000 0.000 0.254 73 K C -0.961 175.550 176.600 -0.149 0.000 0.939 73 K CA -0.769 55.491 56.287 -0.045 0.000 0.812 73 K CB 2.616 35.104 32.500 -0.019 0.000 1.301 73 K HN 0.351 nan 8.250 nan 0.000 0.433 74 M N 2.094 121.591 119.600 -0.173 0.000 2.508 74 M HA 0.460 4.940 4.480 -0.000 0.000 0.327 74 M C -1.098 175.108 176.300 -0.157 0.000 1.160 74 M CA -0.083 55.018 55.300 -0.332 0.000 0.980 74 M CB 1.614 33.988 32.600 -0.376 0.000 1.693 74 M HN 0.846 nan 8.290 nan 0.000 0.452 75 S N 2.155 117.770 115.700 -0.141 0.000 2.671 75 S HA 0.946 5.416 4.470 -0.000 0.000 0.277 75 S C -0.683 173.942 174.600 0.041 0.000 1.165 75 S CA -0.391 57.830 58.200 0.035 0.000 0.822 75 S CB 1.982 65.278 63.200 0.160 0.000 1.150 75 S HN 0.917 nan 8.310 nan 0.000 0.479 76 T N -1.594 113.013 114.554 0.089 0.000 2.792 76 T HA 0.802 5.152 4.350 -0.000 0.000 0.303 76 T C -1.421 173.215 174.700 -0.107 0.000 1.310 76 T CA -0.757 61.311 62.100 -0.054 0.000 1.007 76 T CB 1.197 69.983 68.868 -0.137 0.000 1.335 76 T HN 1.843 nan 8.240 nan 0.000 0.504 77 Y N -1.378 118.690 120.300 -0.388 0.000 2.670 77 Y HA 0.857 5.407 4.550 -0.000 0.000 0.334 77 Y C -1.360 174.408 175.900 -0.220 0.000 1.185 77 Y CA -1.475 56.341 58.100 -0.473 0.000 1.053 77 Y CB 1.299 39.157 38.460 -1.003 0.000 1.298 77 Y HN 0.914 nan 8.280 nan 0.000 0.459 78 R N 0.879 121.328 120.500 -0.085 0.000 2.795 78 R HA 0.546 4.886 4.340 -0.000 0.000 0.275 78 R C -1.210 175.272 176.300 0.304 0.000 0.981 78 R CA -0.650 55.421 56.100 -0.048 0.000 0.917 78 R CB 2.324 32.577 30.300 -0.079 0.000 1.202 78 R HN 0.737 nan 8.270 nan 0.000 0.469 79 F N 0.067 120.145 119.950 0.213 0.000 2.294 79 F HA 0.329 4.856 4.527 -0.000 0.000 0.241 79 F C 0.578 176.514 175.800 0.226 0.000 1.009 79 F CA 0.053 58.200 58.000 0.246 0.000 1.165 79 F CB -0.032 39.135 39.000 0.278 0.000 1.445 79 F HN 0.415 nan 8.300 nan 0.000 0.632 80 F N 1.626 121.657 119.950 0.134 0.000 2.379 80 F HA 0.194 4.721 4.527 0.000 0.000 0.196 80 F C 1.339 177.162 175.800 0.038 0.000 1.142 80 F CA 0.451 58.428 58.000 -0.038 0.000 1.102 80 F CB -0.954 38.066 39.000 0.033 0.000 1.438 80 F HN 0.087 nan 8.300 nan 0.000 0.569 81 N N -0.367 118.247 118.700 -0.144 0.000 2.362 81 N HA -0.006 4.734 4.740 -0.000 0.000 0.204 81 N C -0.920 174.604 175.510 0.025 0.000 1.166 81 N CA -0.086 52.842 53.050 -0.204 0.000 0.831 81 N CB -1.043 37.303 38.487 -0.235 0.000 1.008 81 N HN 0.393 nan 8.380 nan 0.000 0.472 82 Y N 0.559 120.876 120.300 0.028 0.000 2.330 82 Y HA 0.555 5.105 4.550 0.000 0.000 0.336 82 Y C -0.715 175.115 175.900 -0.117 0.000 1.036 82 Y CA -0.908 57.191 58.100 -0.001 0.000 1.125 82 Y CB 1.307 39.824 38.460 0.095 0.000 1.194 82 Y HN -0.066 nan 8.280 nan 0.000 0.469 83 S N 4.330 119.460 115.700 -0.949 0.000 2.605 83 S HA 0.338 4.808 4.470 -0.000 0.000 0.308 83 S C -0.657 173.185 174.600 -1.262 0.000 1.113 83 S CA -0.904 56.792 58.200 -0.840 0.000 1.049 83 S CB 0.982 63.885 63.200 -0.495 0.000 1.001 83 S HN 0.839 nan 8.310 nan 0.000 0.480 84 S N 2.924 117.968 115.700 -1.093 0.000 2.617 84 S HA 0.654 5.124 4.470 -0.000 0.000 0.259 84 S C 0.866 175.052 174.600 -0.689 0.000 1.301 84 S CA -0.264 57.452 58.200 -0.808 0.000 0.984 84 S CB 0.381 63.142 63.200 -0.733 0.000 0.954 84 S HN 0.765 nan 8.310 nan 0.000 0.572 85 G N -0.483 107.996 108.800 -0.535 0.000 2.531 85 G HA2 0.525 4.485 3.960 -0.000 0.000 0.253 85 G HA3 0.525 4.485 3.960 -0.000 0.000 0.253 85 G C -1.004 173.380 174.900 -0.861 0.000 1.439 85 G CA -1.002 43.668 45.100 -0.716 0.000 1.056 85 G HN 0.591 nan 8.290 nan 0.000 0.555 86 F N 0.306 120.191 119.950 -0.108 0.000 2.371 86 F HA 0.448 4.974 4.527 0.000 0.000 0.363 86 F C 0.488 176.112 175.800 -0.293 0.000 1.122 86 F CA -0.543 57.343 58.000 -0.190 0.000 1.129 86 F CB 0.992 39.909 39.000 -0.139 0.000 1.173 86 F HN -0.004 nan 8.300 nan 0.000 0.489 87 I N 4.107 124.506 120.570 -0.286 0.000 2.365 87 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 87 I C -0.516 175.139 176.117 -0.771 0.000 1.004 87 I CA -0.527 60.527 61.300 -0.408 0.000 1.311 87 I CB 0.714 38.567 38.000 -0.246 0.000 1.401 87 I HN 0.511 nan 8.210 nan 0.000 0.491 88 H N 4.323 122.808 119.070 -0.976 0.000 2.495 88 H HA 0.545 5.101 4.556 -0.000 0.000 0.348 88 H C -0.834 173.745 175.328 -1.248 0.000 1.113 88 H CA -0.572 54.757 56.048 -1.199 0.000 1.195 88 H CB 1.139 29.622 29.762 -2.132 0.000 1.521 88 H HN 0.417 nan 8.280 nan 0.000 0.509 89 H N 1.957 120.745 119.070 -0.469 0.000 2.823 89 H HA 0.385 4.941 4.556 -0.000 0.000 0.332 89 H C -0.741 174.489 175.328 -0.163 0.000 0.980 89 H CA -0.501 55.336 56.048 -0.350 0.000 1.286 89 H CB 1.669 31.142 29.762 -0.481 0.000 1.541 89 H HN 0.607 nan 8.280 nan 0.000 0.521 90 T N 2.711 117.297 114.554 0.055 0.000 2.886 90 T HA 0.308 4.658 4.350 -0.000 0.000 0.292 90 T C 0.018 174.721 174.700 0.005 0.000 1.012 90 T CA -0.607 61.540 62.100 0.078 0.000 0.982 90 T CB 1.760 70.752 68.868 0.206 0.000 1.018 90 T HN 0.388 nan 8.240 nan 0.000 0.451 91 T N 4.014 118.549 114.554 -0.030 0.000 2.758 91 T HA 0.541 4.891 4.350 -0.000 0.000 0.285 91 T C 0.374 174.994 174.700 -0.132 0.000 0.981 91 T CA -0.650 61.393 62.100 -0.095 0.000 0.965 91 T CB 0.082 68.897 68.868 -0.089 0.000 0.927 91 T HN 0.568 nan 8.240 nan 0.000 0.448 92 I N 1.596 122.024 120.570 -0.237 0.000 2.312 92 I HA 0.630 4.800 4.170 -0.000 0.000 0.290 92 I C 0.086 176.023 176.117 -0.300 0.000 1.008 92 I CA -1.000 60.084 61.300 -0.359 0.000 1.226 92 I CB 0.857 38.433 38.000 -0.706 0.000 1.371 92 I HN 0.359 nan 8.210 nan 0.000 0.468 93 R N 3.914 124.297 120.500 -0.195 0.000 2.810 93 R HA 0.544 4.884 4.340 -0.000 0.000 0.245 93 R C -0.239 176.002 176.300 -0.098 0.000 1.168 93 R CA -1.151 54.866 56.100 -0.137 0.000 1.096 93 R CB 0.577 30.827 30.300 -0.082 0.000 1.259 93 R HN 0.481 nan 8.270 nan 0.000 0.518 94 K N 0.420 120.773 120.400 -0.080 0.000 3.035 94 K HA -0.196 4.124 4.320 -0.000 0.000 0.262 94 K C -0.475 176.103 176.600 -0.037 0.000 1.024 94 K CA 0.357 56.615 56.287 -0.048 0.000 0.748 94 K CB -1.627 30.878 32.500 0.009 0.000 1.247 94 K HN 0.412 nan 8.250 nan 0.000 0.482 95 L N 0.705 121.864 121.223 -0.106 0.000 2.466 95 L HA 0.208 4.548 4.340 -0.000 0.000 0.257 95 L C 0.967 177.832 176.870 -0.008 0.000 1.189 95 L CA -0.341 54.459 54.840 -0.066 0.000 0.813 95 L CB 0.451 42.359 42.059 -0.251 0.000 1.118 95 L HN 0.048 nan 8.230 nan 0.000 0.471 96 K N 0.476 121.009 120.400 0.221 0.000 2.118 96 K HA 0.310 4.630 4.320 -0.000 0.000 0.264 96 K C -1.105 175.569 176.600 0.123 0.000 1.000 96 K CA -0.628 55.729 56.287 0.117 0.000 0.929 96 K CB 0.784 33.395 32.500 0.185 0.000 1.021 96 K HN 0.177 nan 8.250 nan 0.000 0.463 97 Y N 1.319 121.716 120.300 0.161 0.000 2.397 97 Y HA -0.077 4.473 4.550 0.000 0.000 0.335 97 Y C 0.842 176.824 175.900 0.136 0.000 1.213 97 Y CA -0.062 58.122 58.100 0.140 0.000 1.391 97 Y CB 0.194 38.714 38.460 0.099 0.000 1.293 97 Y HN 0.742 nan 8.280 nan 0.000 0.557 98 N N 0.934 119.836 118.700 0.336 0.000 2.650 98 N HA -0.247 4.493 4.740 -0.000 0.000 0.272 98 N C -1.167 174.434 175.510 0.152 0.000 1.058 98 N CA 1.325 54.508 53.050 0.220 0.000 0.765 98 N CB -0.597 37.992 38.487 0.170 0.000 0.902 98 N HN 0.801 nan 8.380 nan 0.000 0.551 99 T N 0.679 115.320 114.554 0.145 0.000 3.097 99 T HA 0.298 4.648 4.350 -0.000 0.000 0.332 99 T C -0.809 173.839 174.700 -0.087 0.000 1.269 99 T CA -0.896 61.202 62.100 -0.003 0.000 1.076 99 T CB 0.803 69.627 68.868 -0.073 0.000 1.209 99 T HN 0.473 nan 8.240 nan 0.000 0.474 100 K N 3.143 123.428 120.400 -0.192 0.000 2.295 100 K HA 0.456 4.776 4.320 -0.000 0.000 0.270 100 K C -1.359 174.902 176.600 -0.565 0.000 1.011 100 K CA -0.140 55.980 56.287 -0.277 0.000 0.953 100 K CB 0.410 32.749 32.500 -0.269 0.000 0.956 100 K HN 0.602 nan 8.250 nan 0.000 0.477 101 Y N 1.661 121.610 120.300 -0.585 0.000 2.553 101 Y HA 0.332 4.882 4.550 -0.000 0.000 0.347 101 Y C -1.200 174.123 175.900 -0.960 0.000 1.019 101 Y CA -0.667 57.007 58.100 -0.709 0.000 1.032 101 Y CB 1.616 39.565 38.460 -0.853 0.000 1.284 101 Y HN 0.440 nan 8.280 nan 0.000 0.466 102 Y N 2.277 122.207 120.300 -0.616 0.000 2.376 102 Y HA 0.482 5.032 4.550 -0.000 0.000 0.340 102 Y C -0.906 174.522 175.900 -0.786 0.000 0.965 102 Y CA -1.272 56.319 58.100 -0.848 0.000 1.078 102 Y CB 1.437 39.090 38.460 -1.345 0.000 1.193 102 Y HN 0.486 nan 8.280 nan 0.000 0.452 103 Y N -0.646 119.479 120.300 -0.292 0.000 2.524 103 Y HA 0.834 5.384 4.550 -0.000 0.000 0.347 103 Y C -1.314 174.610 175.900 0.040 0.000 1.005 103 Y CA -1.486 56.573 58.100 -0.070 0.000 1.025 103 Y CB 1.651 40.154 38.460 0.072 0.000 1.275 103 Y HN 0.551 nan 8.280 nan 0.000 0.460 104 E N 2.497 122.834 120.200 0.228 0.000 2.266 104 E HA 0.635 4.985 4.350 -0.000 0.000 0.268 104 E C -1.287 175.334 176.600 0.035 0.000 0.879 104 E CA -1.355 55.105 56.400 0.101 0.000 0.762 104 E CB 3.197 32.983 29.700 0.144 0.000 1.199 104 E HN 0.696 nan 8.360 nan 0.000 0.422 105 V N -1.745 118.083 119.914 -0.142 0.000 3.046 105 V HA 0.885 5.005 4.120 -0.000 0.000 0.316 105 V C 0.595 176.495 176.094 -0.324 0.000 1.104 105 V CA -0.210 61.786 62.300 -0.507 0.000 1.006 105 V CB 1.332 32.372 31.823 -1.305 0.000 1.058 105 V HN 0.894 nan 8.190 nan 0.000 0.440 106 G N 1.149 109.793 108.800 -0.260 0.000 2.256 106 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.272 106 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.272 106 G C 0.180 175.080 174.900 -0.001 0.000 1.076 106 G CA 0.465 45.534 45.100 -0.050 0.000 0.882 106 G HN 1.069 nan 8.290 nan 0.000 0.497 107 L N -1.080 120.154 121.223 0.018 0.000 2.042 107 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 107 L C 3.442 180.341 176.870 0.049 0.000 1.076 107 L CA 2.516 57.379 54.840 0.038 0.000 0.749 107 L CB -0.992 41.102 42.059 0.059 0.000 0.893 107 L HN 0.565 nan 8.230 nan 0.000 0.432 108 R N 0.682 121.222 120.500 0.066 0.000 2.080 108 R HA -0.150 4.190 4.340 -0.000 0.000 0.236 108 R C 1.390 177.735 176.300 0.076 0.000 1.137 108 R CA 2.102 58.244 56.100 0.070 0.000 0.943 108 R CB -1.564 28.786 30.300 0.082 0.000 0.846 108 R HN 0.631 nan 8.270 nan 0.000 0.431 109 N N -1.210 117.546 118.700 0.093 0.000 2.996 109 N HA 0.170 4.910 4.740 -0.000 0.000 0.312 109 N C -0.122 175.438 175.510 0.083 0.000 1.362 109 N CA -0.017 53.106 53.050 0.122 0.000 0.714 109 N CB 0.212 38.824 38.487 0.209 0.000 1.171 109 N HN 0.440 nan 8.380 nan 0.000 0.478 110 T N 0.504 115.113 114.554 0.092 0.000 2.867 110 T HA 0.162 4.512 4.350 -0.000 0.000 0.297 110 T C 0.263 174.975 174.700 0.020 0.000 0.989 110 T CA -0.541 61.591 62.100 0.054 0.000 1.159 110 T CB 0.129 69.034 68.868 0.061 0.000 0.928 110 T HN 0.460 nan 8.240 nan 0.000 0.538 111 T N 1.680 116.233 114.554 -0.002 0.000 2.943 111 T HA 0.686 5.036 4.350 -0.000 0.000 0.284 111 T C -0.345 174.315 174.700 -0.066 0.000 1.015 111 T CA -1.258 60.824 62.100 -0.032 0.000 1.042 111 T CB 1.226 70.082 68.868 -0.021 0.000 1.055 111 T HN 0.785 nan 8.240 nan 0.000 0.500 112 R N 0.547 120.984 120.500 -0.106 0.000 2.574 112 R HA 0.499 4.839 4.340 -0.000 0.000 0.288 112 R C -0.676 175.391 176.300 -0.388 0.000 1.004 112 R CA -0.876 55.082 56.100 -0.237 0.000 0.895 112 R CB 2.618 32.824 30.300 -0.157 0.000 1.191 112 R HN 0.678 nan 8.270 nan 0.000 0.444 113 R N 3.007 123.160 120.500 -0.579 0.000 2.474 113 R HA 0.549 4.889 4.340 -0.000 0.000 0.295 113 R C -1.146 174.573 176.300 -0.968 0.000 0.980 113 R CA -0.124 55.653 56.100 -0.538 0.000 0.934 113 R CB 0.771 30.934 30.300 -0.228 0.000 1.101 113 R HN 0.428 nan 8.270 nan 0.000 0.469 114 F N -0.077 119.552 119.950 -0.536 0.000 2.894 114 F HA 0.521 5.048 4.527 -0.000 0.000 0.332 114 F C -0.268 175.274 175.800 -0.429 0.000 1.192 114 F CA -0.589 57.097 58.000 -0.523 0.000 0.980 114 F CB 2.005 40.412 39.000 -0.988 0.000 1.448 114 F HN 0.677 nan 8.300 nan 0.000 0.514 115 S N 0.132 115.888 115.700 0.092 0.000 2.588 115 S HA 0.873 5.343 4.470 -0.000 0.000 0.269 115 S C -1.616 173.134 174.600 0.250 0.000 1.157 115 S CA -0.833 57.337 58.200 -0.049 0.000 0.824 115 S CB 2.431 65.419 63.200 -0.353 0.000 1.126 115 S HN 1.045 nan 8.310 nan 0.000 0.464 116 F N -1.412 118.623 119.950 0.142 0.000 2.713 116 F HA 0.808 5.335 4.527 -0.000 0.000 0.311 116 F C -2.028 173.850 175.800 0.129 0.000 1.141 116 F CA -1.536 56.565 58.000 0.168 0.000 0.939 116 F CB 0.748 39.857 39.000 0.181 0.000 1.325 116 F HN 0.602 nan 8.300 nan 0.000 0.453 117 I N 2.285 123.131 120.570 0.460 0.000 2.411 117 I HA 0.320 4.490 4.170 -0.000 0.000 0.284 117 I C -0.094 176.279 176.117 0.426 0.000 1.012 117 I CA -0.869 60.633 61.300 0.337 0.000 1.119 117 I CB 2.117 40.223 38.000 0.176 0.000 1.261 117 I HN 0.845 nan 8.210 nan 0.000 0.448 118 T N 4.740 119.585 114.554 0.485 0.000 2.940 118 T HA 0.206 4.556 4.350 -0.000 0.000 0.309 118 T C -2.182 172.714 174.700 0.326 0.000 1.056 118 T CA -1.050 61.281 62.100 0.384 0.000 1.137 118 T CB 0.452 69.549 68.868 0.381 0.000 0.976 118 T HN 0.320 nan 8.240 nan 0.000 0.547 119 P HA 0.293 nan 4.420 nan 0.000 0.274 119 P C -2.593 174.869 177.300 0.270 0.000 1.246 119 P CA -1.849 61.410 63.100 0.265 0.000 0.795 119 P CB -0.208 31.517 31.700 0.041 0.000 1.006 120 P HA 0.083 nan 4.420 nan 0.000 0.274 120 P C -0.065 177.136 177.300 -0.164 0.000 1.237 120 P CA -0.157 62.992 63.100 0.082 0.000 0.793 120 P CB 0.452 32.197 31.700 0.073 0.000 0.977 121 Q N 1.178 120.624 119.800 -0.589 0.000 2.333 121 Q HA 0.022 4.362 4.340 -0.000 0.000 0.299 121 Q C -0.024 175.730 176.000 -0.409 0.000 1.067 121 Q CA 0.097 55.246 55.803 -1.091 0.000 0.943 121 Q CB 0.055 28.176 28.738 -1.027 0.000 1.233 121 Q HN 0.537 nan 8.270 nan 0.000 0.401 122 T N 1.522 115.903 114.554 -0.288 0.000 2.822 122 T HA 0.371 4.721 4.350 -0.000 0.000 0.288 122 T C 0.325 174.982 174.700 -0.072 0.000 0.991 122 T CA -0.082 61.956 62.100 -0.103 0.000 1.176 122 T CB 0.512 69.355 68.868 -0.042 0.000 0.951 122 T HN 0.641 nan 8.240 nan 0.000 0.526 123 G N 1.773 110.561 108.800 -0.021 0.000 2.658 123 G HA2 0.544 4.504 3.960 -0.000 0.000 0.292 123 G HA3 0.544 4.504 3.960 -0.000 0.000 0.292 123 G C 0.145 175.058 174.900 0.022 0.000 1.320 123 G CA -1.004 44.091 45.100 -0.008 0.000 0.933 123 G HN 0.637 nan 8.290 nan 0.000 0.476 124 L N -0.681 120.533 121.223 -0.015 0.000 2.179 124 L HA 0.243 4.583 4.340 -0.000 0.000 0.208 124 L C 1.216 178.046 176.870 -0.066 0.000 1.096 124 L CA 1.695 56.493 54.840 -0.071 0.000 0.779 124 L CB 0.125 42.083 42.059 -0.169 0.000 0.922 124 L HN 0.505 nan 8.230 nan 0.000 0.443 125 D N -1.414 118.974 120.400 -0.019 0.000 2.503 125 D HA 0.148 4.788 4.640 -0.000 0.000 0.218 125 D C 0.066 176.422 176.300 0.094 0.000 1.183 125 D CA 0.051 54.071 54.000 0.033 0.000 0.827 125 D CB 0.804 41.595 40.800 -0.014 0.000 1.034 125 D HN -0.027 nan 8.370 nan 0.000 0.510 126 V N 5.094 125.064 119.914 0.094 0.000 2.475 126 V HA 0.035 4.155 4.120 -0.000 0.000 0.292 126 V C -1.733 174.460 176.094 0.165 0.000 1.003 126 V CA -0.447 61.918 62.300 0.107 0.000 1.120 126 V CB 0.275 32.147 31.823 0.081 0.000 0.937 126 V HN 0.034 nan 8.190 nan 0.000 0.476 127 P HA 0.331 nan 4.420 nan 0.000 0.276 127 P C -1.266 176.150 177.300 0.192 0.000 1.244 127 P CA -0.288 62.897 63.100 0.141 0.000 0.801 127 P CB 1.066 32.814 31.700 0.080 0.000 1.006 128 Y N -1.119 119.144 120.300 -0.062 0.000 2.521 128 Y HA 0.257 4.807 4.550 -0.000 0.000 0.326 128 Y C -0.887 174.857 175.900 -0.260 0.000 1.176 128 Y CA -0.434 57.548 58.100 -0.196 0.000 1.079 128 Y CB 1.728 40.017 38.460 -0.285 0.000 1.341 128 Y HN 0.328 nan 8.280 nan 0.000 0.456 129 T N 6.145 120.378 114.554 -0.534 0.000 2.801 129 T HA 0.524 4.874 4.350 -0.000 0.000 0.306 129 T C -1.329 173.212 174.700 -0.264 0.000 1.020 129 T CA -0.155 61.770 62.100 -0.292 0.000 0.948 129 T CB -0.458 68.268 68.868 -0.237 0.000 0.962 129 T HN 0.321 nan 8.240 nan 0.000 0.465 130 F N 3.524 123.563 119.950 0.148 0.000 2.411 130 F HA 0.555 5.082 4.527 -0.000 0.000 0.355 130 F C 1.260 177.109 175.800 0.083 0.000 1.117 130 F CA -0.586 57.503 58.000 0.149 0.000 1.139 130 F CB 1.207 40.306 39.000 0.164 0.000 1.120 130 F HN 0.650 nan 8.300 nan 0.000 0.493 131 G N 4.050 112.982 108.800 0.220 0.000 2.444 131 G HA2 0.562 4.522 3.960 -0.000 0.000 0.268 131 G HA3 0.562 4.522 3.960 -0.000 0.000 0.268 131 G C -1.159 173.642 174.900 -0.165 0.000 1.203 131 G CA -0.549 44.592 45.100 0.068 0.000 0.835 131 G HN 0.563 nan 8.290 nan 0.000 0.543 132 L N 1.796 122.932 121.223 -0.145 0.000 2.349 132 L HA 0.558 4.898 4.340 -0.000 0.000 0.278 132 L C -0.345 176.419 176.870 -0.177 0.000 0.996 132 L CA -0.380 54.319 54.840 -0.236 0.000 0.825 132 L CB 1.747 43.648 42.059 -0.263 0.000 1.243 132 L HN 0.323 nan 8.230 nan 0.000 0.412 133 I N 1.974 122.368 120.570 -0.294 0.000 2.686 133 I HA 0.777 4.947 4.170 -0.000 0.000 0.295 133 I C -0.068 175.783 176.117 -0.443 0.000 1.114 133 I CA -0.606 60.537 61.300 -0.262 0.000 1.038 133 I CB 2.441 40.251 38.000 -0.316 0.000 1.238 133 I HN 0.626 nan 8.210 nan 0.000 0.420 134 G N 1.685 110.314 108.800 -0.284 0.000 2.719 134 G HA2 0.517 4.477 3.960 -0.000 0.000 0.298 134 G HA3 0.517 4.477 3.960 -0.000 0.000 0.298 134 G C -1.275 173.615 174.900 -0.017 0.000 1.411 134 G CA -0.480 44.424 45.100 -0.326 0.000 0.991 134 G HN 0.695 nan 8.290 nan 0.000 0.509 135 D N -0.262 120.216 120.400 0.130 0.000 2.697 135 D HA -0.182 4.458 4.640 -0.000 0.000 0.238 135 D C 1.418 177.973 176.300 0.425 0.000 1.152 135 D CA 0.713 54.998 54.000 0.475 0.000 0.666 135 D CB -0.592 40.523 40.800 0.524 0.000 1.037 135 D HN 0.368 nan 8.370 nan 0.000 0.423 136 L N 0.210 121.798 121.223 0.608 0.000 1.976 136 L HA 0.085 4.425 4.340 -0.000 0.000 0.209 136 L C 1.742 178.897 176.870 0.474 0.000 1.071 136 L CA 2.877 58.106 54.840 0.648 0.000 0.746 136 L CB -0.923 41.811 42.059 1.125 0.000 0.890 136 L HN 0.667 nan 8.230 nan 0.000 0.432 137 G N -0.780 108.357 108.800 0.563 0.000 2.645 137 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.239 137 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.239 137 G C -0.168 175.010 174.900 0.463 0.000 1.331 137 G CA 0.269 45.507 45.100 0.230 0.000 0.890 137 G HN 0.911 nan 8.290 nan 0.000 0.572 138 Q N -1.247 118.657 119.800 0.174 0.000 2.248 138 Q HA 0.535 4.875 4.340 -0.000 0.000 0.324 138 Q C 0.297 176.192 176.000 -0.175 0.000 0.867 138 Q CA 0.207 56.030 55.803 0.032 0.000 1.101 138 Q CB 0.439 29.308 28.738 0.219 0.000 1.328 138 Q HN 1.303 nan 8.270 nan 0.000 0.408 139 S N -0.978 114.598 115.700 -0.206 0.000 2.730 139 S HA 0.460 4.930 4.470 -0.000 0.000 0.284 139 S C 0.524 174.911 174.600 -0.356 0.000 1.153 139 S CA -0.615 57.401 58.200 -0.306 0.000 0.995 139 S CB 0.283 63.353 63.200 -0.217 0.000 1.058 139 S HN 0.229 nan 8.310 nan 0.000 0.552 140 F N 1.064 120.929 119.950 -0.141 0.000 2.161 140 F HA -0.060 4.467 4.527 0.000 0.000 0.300 140 F C 2.304 178.008 175.800 -0.161 0.000 1.089 140 F CA 1.368 59.287 58.000 -0.135 0.000 1.282 140 F CB -0.729 38.213 39.000 -0.098 0.000 1.010 140 F HN 0.564 nan 8.300 nan 0.000 0.485 141 D N -0.272 120.056 120.400 -0.121 0.000 2.117 141 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 141 D C 2.332 178.513 176.300 -0.199 0.000 0.987 141 D CA 1.658 55.451 54.000 -0.345 0.000 0.829 141 D CB -0.322 39.881 40.800 -0.996 0.000 0.961 141 D HN 0.224 nan 8.370 nan 0.000 0.460 142 S N 1.030 116.655 115.700 -0.126 0.000 2.359 142 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 142 S C 1.772 176.533 174.600 0.269 0.000 1.035 142 S CA 1.345 59.601 58.200 0.093 0.000 1.018 142 S CB -0.437 62.845 63.200 0.137 0.000 0.876 142 S HN 0.279 nan 8.310 nan 0.000 0.448 143 N N 0.806 119.627 118.700 0.202 0.000 2.120 143 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 143 N C 1.634 177.291 175.510 0.245 0.000 1.024 143 N CA 1.906 55.163 53.050 0.345 0.000 0.852 143 N CB -0.416 38.181 38.487 0.183 0.000 1.003 143 N HN 0.288 nan 8.380 nan 0.000 0.424 144 T N -0.892 113.747 114.554 0.142 0.000 2.684 144 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 144 T C 1.707 176.455 174.700 0.080 0.000 1.036 144 T CA 1.875 64.042 62.100 0.111 0.000 1.148 144 T CB -0.787 68.092 68.868 0.019 0.000 0.863 144 T HN 0.350 nan 8.240 nan 0.000 0.436 145 T N 2.347 116.930 114.554 0.047 0.000 2.720 145 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 145 T C 1.853 176.658 174.700 0.175 0.000 1.037 145 T CA 0.921 63.071 62.100 0.083 0.000 1.144 145 T CB -0.478 68.473 68.868 0.138 0.000 0.864 145 T HN 0.103 nan 8.240 nan 0.000 0.444 146 L N 1.166 122.522 121.223 0.221 0.000 2.093 146 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 146 L C 2.458 179.457 176.870 0.216 0.000 1.085 146 L CA 1.487 56.462 54.840 0.225 0.000 0.755 146 L CB -0.863 41.307 42.059 0.186 0.000 0.904 146 L HN 0.109 nan 8.230 nan 0.000 0.435 147 S N -1.223 114.612 115.700 0.225 0.000 2.356 147 S HA -0.208 4.262 4.470 -0.000 0.000 0.223 147 S C 1.848 176.577 174.600 0.214 0.000 1.032 147 S CA 1.397 59.721 58.200 0.207 0.000 1.005 147 S CB -0.672 62.668 63.200 0.232 0.000 0.867 147 S HN 0.632 nan 8.310 nan 0.000 0.449 148 H N -1.347 117.774 119.070 0.085 0.000 2.421 148 H HA -0.106 4.450 4.556 -0.000 0.000 0.298 148 H C 2.092 177.442 175.328 0.036 0.000 1.087 148 H CA 1.558 57.660 56.048 0.090 0.000 1.330 148 H CB -0.140 29.729 29.762 0.178 0.000 1.388 148 H HN 0.450 nan 8.280 nan 0.000 0.526 149 Y N 2.549 122.792 120.300 -0.095 0.000 2.242 149 Y HA -0.170 4.380 4.550 -0.000 0.000 0.291 149 Y C 2.474 178.302 175.900 -0.119 0.000 1.137 149 Y CA 1.563 59.450 58.100 -0.356 0.000 1.181 149 Y CB 0.013 38.188 38.460 -0.475 0.000 0.989 149 Y HN 0.308 nan 8.280 nan 0.000 0.527 150 E N -0.483 119.630 120.200 -0.145 0.000 2.285 150 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 150 E C 1.429 177.927 176.600 -0.170 0.000 0.997 150 E CA 0.997 57.287 56.400 -0.183 0.000 0.845 150 E CB -0.450 29.244 29.700 -0.009 0.000 0.782 150 E HN 0.503 nan 8.360 nan 0.000 0.491 151 L N 1.689 122.840 121.223 -0.120 0.000 2.653 151 L HA 0.166 4.506 4.340 -0.000 0.000 0.231 151 L C 0.871 177.662 176.870 -0.131 0.000 1.153 151 L CA -0.442 54.329 54.840 -0.115 0.000 0.933 151 L CB 0.522 42.521 42.059 -0.101 0.000 1.175 151 L HN -0.009 nan 8.230 nan 0.000 0.473 152 S N 1.808 117.408 115.700 -0.167 0.000 2.515 152 S HA 0.088 4.558 4.470 -0.000 0.000 0.285 152 S C -0.893 173.623 174.600 -0.140 0.000 1.265 152 S CA -1.154 56.963 58.200 -0.138 0.000 1.079 152 S CB 0.670 63.763 63.200 -0.178 0.000 0.877 152 S HN 0.125 nan 8.310 nan 0.000 0.493 153 P HA -0.095 nan 4.420 nan 0.000 0.226 153 P C -0.056 177.178 177.300 -0.111 0.000 1.146 153 P CA 1.002 64.040 63.100 -0.104 0.000 0.773 153 P CB -0.192 31.454 31.700 -0.090 0.000 0.772 154 K N 0.073 120.400 120.400 -0.122 0.000 2.826 154 K HA 0.200 4.519 4.320 -0.000 0.000 0.206 154 K C 0.026 176.530 176.600 -0.159 0.000 1.116 154 K CA -0.779 55.430 56.287 -0.129 0.000 1.045 154 K CB -0.031 32.397 32.500 -0.120 0.000 0.758 154 K HN -0.029 nan 8.250 nan 0.000 0.465 155 K N 0.806 121.087 120.400 -0.198 0.000 2.490 155 K HA -0.122 4.198 4.320 -0.000 0.000 0.264 155 K C 0.228 176.673 176.600 -0.259 0.000 1.027 155 K CA 0.694 56.807 56.287 -0.289 0.000 1.139 155 K CB -0.307 32.035 32.500 -0.264 0.000 0.792 155 K HN 0.314 nan 8.250 nan 0.000 0.479 156 G N 2.405 111.032 108.800 -0.289 0.000 2.527 156 G HA2 0.018 3.978 3.960 -0.000 0.000 0.248 156 G HA3 0.018 3.978 3.960 -0.000 0.000 0.248 156 G C 0.063 174.906 174.900 -0.095 0.000 1.231 156 G CA -0.688 44.364 45.100 -0.080 0.000 0.838 156 G HN 0.832 nan 8.290 nan 0.000 0.570 157 Q N -0.678 118.984 119.800 -0.229 0.000 2.396 157 Q HA 0.141 4.481 4.340 -0.000 0.000 0.209 157 Q C 0.068 176.105 176.000 0.062 0.000 0.906 157 Q CA 0.682 56.350 55.803 -0.224 0.000 0.927 157 Q CB 0.781 29.058 28.738 -0.767 0.000 1.069 157 Q HN 0.457 nan 8.270 nan 0.000 0.523 158 T N 0.235 114.868 114.554 0.131 0.000 3.041 158 T HA 0.340 4.690 4.350 -0.000 0.000 0.321 158 T C -1.149 173.672 174.700 0.201 0.000 1.184 158 T CA -0.535 61.731 62.100 0.277 0.000 1.050 158 T CB 2.421 71.574 68.868 0.475 0.000 1.159 158 T HN -0.208 nan 8.240 nan 0.000 0.469 159 V N 3.976 123.860 119.914 -0.051 0.000 2.427 159 V HA 0.488 4.608 4.120 -0.000 0.000 0.286 159 V C -0.259 175.640 176.094 -0.325 0.000 1.034 159 V CA -0.771 61.253 62.300 -0.460 0.000 0.893 159 V CB 1.322 32.273 31.823 -1.453 0.000 0.982 159 V HN 0.683 nan 8.190 nan 0.000 0.452 160 L N 5.464 126.527 121.223 -0.268 0.000 2.264 160 L HA 0.460 4.800 4.340 -0.000 0.000 0.287 160 L C -0.627 176.134 176.870 -0.183 0.000 1.039 160 L CA -0.150 54.574 54.840 -0.194 0.000 0.829 160 L CB 0.695 42.603 42.059 -0.252 0.000 1.211 160 L HN 0.525 nan 8.230 nan 0.000 0.427 161 F N 3.234 123.064 119.950 -0.200 0.000 2.411 161 F HA 0.214 4.741 4.527 0.000 0.000 0.355 161 F C 0.719 176.600 175.800 0.136 0.000 1.117 161 F CA -0.071 57.918 58.000 -0.018 0.000 1.139 161 F CB 1.569 40.673 39.000 0.173 0.000 1.120 161 F HN 0.113 nan 8.300 nan 0.000 0.493 162 V N 6.360 126.176 119.914 -0.162 0.000 3.499 162 V HA 0.416 4.536 4.120 -0.000 0.000 0.308 162 V C 0.513 176.767 176.094 0.267 0.000 1.319 162 V CA 1.079 63.418 62.300 0.064 0.000 1.194 162 V CB -0.943 30.889 31.823 0.016 0.000 1.072 162 V HN 1.131 nan 8.190 nan 0.000 0.426 163 G N 0.074 109.101 108.800 0.379 0.000 2.570 163 G HA2 0.038 3.998 3.960 -0.000 0.000 0.686 163 G HA3 0.038 3.998 3.960 -0.000 0.000 0.686 163 G C -0.703 174.457 174.900 0.433 0.000 1.257 163 G CA -0.468 44.900 45.100 0.445 0.000 0.846 163 G HN 0.377 nan 8.290 nan 0.000 0.627 164 D N -1.012 119.478 120.400 0.150 0.000 4.465 164 D HA -0.109 4.531 4.640 -0.000 0.000 0.244 164 D C 1.118 177.570 176.300 0.252 0.000 1.062 164 D CA 1.250 55.259 54.000 0.015 0.000 1.227 164 D CB -0.815 40.089 40.800 0.174 0.000 0.829 164 D HN 0.595 nan 8.370 nan 0.000 0.402 165 L N 1.578 122.678 121.223 -0.206 0.000 2.117 165 L HA 0.060 4.400 4.340 -0.000 0.000 0.200 165 L C 2.620 178.670 176.870 -1.366 0.000 1.110 165 L CA 1.868 56.248 54.840 -0.766 0.000 0.774 165 L CB -0.999 40.337 42.059 -1.206 0.000 0.934 165 L HN 0.485 nan 8.230 nan 0.000 0.456 166 S N -3.055 111.673 115.700 -1.621 0.000 2.483 166 S HA -0.035 4.435 4.470 -0.000 0.000 0.221 166 S C 0.584 174.867 174.600 -0.528 0.000 1.030 166 S CA 0.034 57.413 58.200 -1.369 0.000 0.925 166 S CB -0.325 61.835 63.200 -1.734 0.000 0.795 166 S HN 0.341 nan 8.310 nan 0.000 0.511 167 Y N 0.135 120.011 120.300 -0.707 0.000 4.177 167 Y HA -0.307 4.243 4.550 -0.000 0.000 0.227 167 Y C 1.629 177.328 175.900 -0.334 0.000 1.154 167 Y CA -0.145 57.693 58.100 -0.436 0.000 1.887 167 Y CB -2.163 36.109 38.460 -0.314 0.000 1.594 167 Y HN 0.457 nan 8.280 nan 0.000 0.668 168 A N 0.490 123.005 122.820 -0.509 0.000 2.019 168 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 168 A C 2.046 179.531 177.584 -0.165 0.000 1.164 168 A CA 1.664 53.460 52.037 -0.402 0.000 0.644 168 A CB -0.393 18.157 19.000 -0.749 0.000 0.805 168 A HN 0.609 nan 8.150 nan 0.000 0.449 169 D N -0.311 119.933 120.400 -0.260 0.000 2.378 169 D HA -0.152 4.488 4.640 -0.000 0.000 0.222 169 D C 1.601 177.696 176.300 -0.342 0.000 0.980 169 D CA 0.648 54.341 54.000 -0.512 0.000 0.907 169 D CB -0.481 39.966 40.800 -0.589 0.000 0.899 169 D HN 0.511 nan 8.370 nan 0.000 0.527 170 R N -1.090 119.350 120.500 -0.100 0.000 2.240 170 R HA 0.048 4.388 4.340 -0.000 0.000 0.203 170 R C 0.174 176.388 176.300 -0.145 0.000 1.011 170 R CA 0.157 56.175 56.100 -0.137 0.000 1.007 170 R CB 0.004 30.166 30.300 -0.229 0.000 0.911 170 R HN 0.205 nan 8.270 nan 0.000 0.468 171 Y N 1.612 121.834 120.300 -0.130 0.000 2.300 171 Y HA 0.169 4.719 4.550 0.000 0.000 0.328 171 Y C -1.752 174.143 175.900 -0.009 0.000 1.270 171 Y CA -2.964 55.096 58.100 -0.067 0.000 1.352 171 Y CB -0.009 38.413 38.460 -0.062 0.000 1.286 171 Y HN -0.061 nan 8.280 nan 0.000 0.536 172 P HA -0.092 nan 4.420 nan 0.000 0.264 172 P C -0.782 176.609 177.300 0.151 0.000 1.193 172 P CA 0.517 63.685 63.100 0.113 0.000 0.763 172 P CB 0.223 31.974 31.700 0.085 0.000 0.810 173 N N 1.701 120.470 118.700 0.115 0.000 2.741 173 N HA -0.221 4.519 4.740 -0.000 0.000 0.250 173 N C -0.061 175.654 175.510 0.341 0.000 1.115 173 N CA 0.533 53.631 53.050 0.081 0.000 0.724 173 N CB -1.886 36.605 38.487 0.006 0.000 1.090 173 N HN 0.723 nan 8.380 nan 0.000 0.558 174 H N -2.411 116.720 119.070 0.102 0.000 2.921 174 H HA -0.201 4.355 4.556 0.000 0.000 0.281 174 H C 0.030 175.311 175.328 -0.079 0.000 1.165 174 H CA 0.539 56.584 56.048 -0.006 0.000 1.151 174 H CB -1.135 28.510 29.762 -0.196 0.000 1.311 174 H HN 0.464 nan 8.280 nan 0.000 0.361 175 D N 1.239 121.707 120.400 0.115 0.000 8.089 175 D HA -0.170 4.470 4.640 -0.000 0.000 0.148 175 D C 0.859 177.033 176.300 -0.211 0.000 1.326 175 D CA 0.837 54.826 54.000 -0.019 0.000 0.871 175 D CB -0.513 40.260 40.800 -0.045 0.000 1.699 175 D HN 0.570 nan 8.370 nan 0.000 0.977 176 N N 1.951 120.415 118.700 -0.394 0.000 2.585 176 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 176 N C 1.689 176.944 175.510 -0.426 0.000 1.102 176 N CA 0.107 52.822 53.050 -0.558 0.000 0.920 176 N CB 0.359 38.103 38.487 -1.238 0.000 0.963 176 N HN 0.258 nan 8.380 nan 0.000 0.447 177 V N 1.328 121.077 119.914 -0.275 0.000 2.392 177 V HA -0.211 3.909 4.120 -0.000 0.000 0.249 177 V C 2.197 178.195 176.094 -0.159 0.000 1.059 177 V CA 1.457 63.717 62.300 -0.067 0.000 1.051 177 V CB -0.363 31.439 31.823 -0.036 0.000 0.658 177 V HN 0.312 nan 8.190 nan 0.000 0.455 178 R N -1.677 118.630 120.500 -0.323 0.000 2.341 178 R HA -0.148 4.192 4.340 -0.000 0.000 0.213 178 R C 1.855 178.011 176.300 -0.240 0.000 1.082 178 R CA 0.936 56.781 56.100 -0.426 0.000 1.017 178 R CB -0.608 29.252 30.300 -0.734 0.000 0.860 178 R HN 0.651 nan 8.270 nan 0.000 0.473 179 W N 0.447 121.664 121.300 -0.139 0.000 2.539 179 W HA -0.019 4.641 4.660 0.000 0.000 0.281 179 W C 1.715 178.302 176.519 0.113 0.000 1.220 179 W CA 0.173 57.524 57.345 0.010 0.000 1.332 179 W CB 0.176 29.626 29.460 -0.017 0.000 1.095 179 W HN 0.030 nan 8.180 nan 0.000 0.571 180 D N -0.326 120.238 120.400 0.273 0.000 2.097 180 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 180 D C 2.193 178.585 176.300 0.155 0.000 0.989 180 D CA 2.478 56.600 54.000 0.205 0.000 0.827 180 D CB -0.982 39.902 40.800 0.139 0.000 0.966 180 D HN 0.194 nan 8.370 nan 0.000 0.456 181 T N -1.660 112.889 114.554 -0.009 0.000 2.652 181 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 181 T C 1.948 176.726 174.700 0.130 0.000 1.039 181 T CA 1.098 63.078 62.100 -0.200 0.000 1.153 181 T CB -1.050 67.249 68.868 -0.948 0.000 0.863 181 T HN 0.229 nan 8.240 nan 0.000 0.428 182 W N 2.508 123.819 121.300 0.018 0.000 2.350 182 W HA 0.077 4.737 4.660 -0.000 0.000 0.289 182 W C 2.480 179.191 176.519 0.320 0.000 1.215 182 W CA 1.222 58.725 57.345 0.263 0.000 1.236 182 W CB -0.667 28.863 29.460 0.116 0.000 1.130 182 W HN 0.397 nan 8.180 nan 0.000 0.541 183 G N -0.115 108.940 108.800 0.425 0.000 2.402 183 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 183 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 183 G C 1.561 176.543 174.900 0.137 0.000 1.162 183 G CA 0.823 46.086 45.100 0.271 0.000 0.777 183 G HN 0.268 nan 8.290 nan 0.000 0.539 184 R N -0.787 119.838 120.500 0.209 0.000 2.090 184 R HA 0.070 4.410 4.340 -0.000 0.000 0.228 184 R C 2.261 178.687 176.300 0.211 0.000 1.110 184 R CA 0.970 57.194 56.100 0.207 0.000 0.973 184 R CB -0.479 29.977 30.300 0.260 0.000 0.869 184 R HN 0.411 nan 8.270 nan 0.000 0.440 185 F N 2.140 122.165 119.950 0.125 0.000 2.102 185 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 185 F C 2.174 177.897 175.800 -0.130 0.000 1.105 185 F CA 1.920 59.946 58.000 0.042 0.000 1.239 185 F CB -0.635 38.465 39.000 0.167 0.000 0.991 185 F HN -0.051 nan 8.300 nan 0.000 0.474 186 T N -2.416 111.703 114.554 -0.725 0.000 3.088 186 T HA -0.032 4.318 4.350 -0.000 0.000 0.259 186 T C 1.768 176.140 174.700 -0.546 0.000 1.122 186 T CA 0.719 62.248 62.100 -0.951 0.000 1.095 186 T CB -0.571 67.509 68.868 -1.313 0.000 0.930 186 T HN 0.592 nan 8.240 nan 0.000 0.508 187 E N 2.563 122.588 120.200 -0.291 0.000 2.086 187 E HA -0.336 4.014 4.350 -0.000 0.000 0.200 187 E C 2.375 178.936 176.600 -0.065 0.000 1.012 187 E CA 1.642 57.951 56.400 -0.152 0.000 0.812 187 E CB -0.303 29.378 29.700 -0.031 0.000 0.743 187 E HN 0.738 nan 8.360 nan 0.000 0.453 188 R N 0.120 120.627 120.500 0.012 0.000 2.276 188 R HA -0.135 4.205 4.340 -0.000 0.000 0.243 188 R C 2.088 178.546 176.300 0.264 0.000 1.161 188 R CA 1.733 57.943 56.100 0.183 0.000 1.007 188 R CB -0.289 30.076 30.300 0.108 0.000 0.867 188 R HN 0.093 nan 8.270 nan 0.000 0.472 189 S N -0.263 115.507 115.700 0.117 0.000 2.891 189 S HA 0.060 4.530 4.470 -0.000 0.000 0.247 189 S C 1.719 176.429 174.600 0.182 0.000 1.063 189 S CA 0.200 58.553 58.200 0.255 0.000 0.857 189 S CB 0.183 63.602 63.200 0.365 0.000 0.800 189 S HN 0.163 nan 8.310 nan 0.000 0.540 190 V N 2.843 122.606 119.914 -0.251 0.000 2.867 190 V HA 0.081 4.202 4.120 -0.000 0.000 0.260 190 V C 2.599 178.630 176.094 -0.105 0.000 1.099 190 V CA 1.482 63.555 62.300 -0.379 0.000 1.122 190 V CB -1.436 29.991 31.823 -0.660 0.000 0.708 190 V HN 0.565 nan 8.190 nan 0.000 0.490 191 A N -1.252 121.457 122.820 -0.184 0.000 2.067 191 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 191 A C 1.883 179.265 177.584 -0.337 0.000 1.156 191 A CA 1.003 52.792 52.037 -0.413 0.000 0.683 191 A CB -0.374 18.112 19.000 -0.856 0.000 0.808 191 A HN 0.585 nan 8.150 nan 0.000 0.455 192 Y N -0.316 120.102 120.300 0.197 0.000 2.498 192 Y HA 0.205 4.755 4.550 -0.000 0.000 0.259 192 Y C 0.870 176.935 175.900 0.276 0.000 1.086 192 Y CA 0.273 58.528 58.100 0.258 0.000 1.287 192 Y CB 0.417 38.995 38.460 0.196 0.000 1.146 192 Y HN 0.524 nan 8.280 nan 0.000 0.523 193 Q N 0.529 120.557 119.800 0.380 0.000 2.345 193 Q HA 0.454 4.794 4.340 -0.000 0.000 0.275 193 Q C -3.240 172.981 176.000 0.369 0.000 1.063 193 Q CA -2.510 53.509 55.803 0.360 0.000 0.819 193 Q CB 3.000 31.966 28.738 0.380 0.000 1.356 193 Q HN -0.177 nan 8.270 nan 0.000 0.418 194 P HA 0.050 nan 4.420 nan 0.000 0.271 194 P C -1.260 176.270 177.300 0.382 0.000 1.218 194 P CA 0.090 63.341 63.100 0.252 0.000 0.780 194 P CB 0.394 32.173 31.700 0.130 0.000 0.901 195 W N 2.641 123.826 121.300 -0.192 0.000 2.532 195 W HA 0.331 4.991 4.660 0.000 0.000 0.321 195 W C -0.302 175.776 176.519 -0.734 0.000 1.037 195 W CA -0.612 56.436 57.345 -0.495 0.000 1.220 195 W CB 1.004 29.938 29.460 -0.878 0.000 1.361 195 W HN 0.136 nan 8.180 nan 0.000 0.468 196 I N 3.323 123.741 120.570 -0.253 0.000 2.312 196 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 196 I C -0.227 175.871 176.117 -0.032 0.000 1.031 196 I CA -1.321 59.924 61.300 -0.092 0.000 1.293 196 I CB -0.480 37.550 38.000 0.050 0.000 1.403 196 I HN 0.367 nan 8.210 nan 0.000 0.484 197 W N 5.540 127.121 121.300 0.469 0.000 2.316 197 W HA 0.451 5.111 4.660 -0.000 0.000 0.321 197 W C 0.317 177.138 176.519 0.503 0.000 1.203 197 W CA -0.367 57.276 57.345 0.497 0.000 1.214 197 W CB 0.894 30.645 29.460 0.484 0.000 1.169 197 W HN 0.347 nan 8.180 nan 0.000 0.561 198 T N 1.994 116.978 114.554 0.716 0.000 2.886 198 T HA 0.589 4.939 4.350 -0.000 0.000 0.292 198 T C -0.517 174.383 174.700 0.335 0.000 1.012 198 T CA -0.704 61.679 62.100 0.471 0.000 0.982 198 T CB 1.459 70.538 68.868 0.352 0.000 1.018 198 T HN 0.487 nan 8.240 nan 0.000 0.451 199 A N 2.175 125.095 122.820 0.166 0.000 2.309 199 A HA 0.737 5.057 4.320 -0.000 0.000 0.290 199 A C 0.729 178.280 177.584 -0.055 0.000 1.206 199 A CA -0.373 51.569 52.037 -0.159 0.000 0.850 199 A CB 0.066 18.856 19.000 -0.350 0.000 1.118 199 A HN 0.960 nan 8.150 nan 0.000 0.523 200 G N 0.945 109.593 108.800 -0.254 0.000 2.552 200 G HA2 0.381 4.341 3.960 -0.000 0.000 0.318 200 G HA3 0.381 4.341 3.960 -0.000 0.000 0.318 200 G C 0.757 175.446 174.900 -0.352 0.000 1.240 200 G CA -0.046 44.684 45.100 -0.616 0.000 1.002 200 G HN 0.760 nan 8.290 nan 0.000 0.493 201 N N -0.958 117.402 118.700 -0.567 0.000 2.309 201 N HA -0.145 4.595 4.740 -0.000 0.000 0.182 201 N C 1.167 176.340 175.510 -0.560 0.000 1.018 201 N CA 1.048 53.620 53.050 -0.797 0.000 0.876 201 N CB -0.373 37.588 38.487 -0.877 0.000 0.972 201 N HN 0.581 nan 8.380 nan 0.000 0.434 202 H N 0.095 118.923 119.070 -0.404 0.000 2.546 202 H HA 0.089 4.645 4.556 -0.000 0.000 0.277 202 H C 0.710 175.859 175.328 -0.298 0.000 1.004 202 H CA 0.720 56.526 56.048 -0.403 0.000 1.231 202 H CB 0.522 29.886 29.762 -0.664 0.000 1.382 202 H HN 0.360 nan 8.280 nan 0.000 0.580 203 E N 0.048 120.147 120.200 -0.168 0.000 2.400 203 E HA 0.048 4.398 4.350 -0.000 0.000 0.195 203 E C 2.137 178.716 176.600 -0.035 0.000 1.012 203 E CA -0.097 56.292 56.400 -0.018 0.000 0.875 203 E CB 0.186 29.739 29.700 -0.246 0.000 0.859 203 E HN 0.401 nan 8.360 nan 0.000 0.498 204 I N 1.242 121.609 120.570 -0.338 0.000 2.127 204 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 204 I C 0.350 176.294 176.117 -0.288 0.000 1.075 204 I CA 1.072 61.931 61.300 -0.735 0.000 1.334 204 I CB -0.374 37.248 38.000 -0.631 0.000 1.040 204 I HN 0.115 nan 8.210 nan 0.000 0.405 205 E N 0.538 120.698 120.200 -0.066 0.000 2.228 205 E HA -0.278 4.072 4.350 -0.000 0.000 0.213 205 E C -0.358 176.415 176.600 0.289 0.000 1.282 205 E CA 0.052 56.588 56.400 0.228 0.000 0.707 205 E CB -1.690 28.194 29.700 0.307 0.000 1.150 205 E HN 0.331 nan 8.360 nan 0.000 0.362 206 F N 1.123 121.081 119.950 0.013 0.000 2.390 206 F HA 0.430 4.957 4.527 -0.000 0.000 0.361 206 F C 0.130 175.951 175.800 0.035 0.000 1.124 206 F CA -0.684 57.304 58.000 -0.020 0.000 1.149 206 F CB 0.762 39.700 39.000 -0.104 0.000 1.160 206 F HN 0.074 nan 8.300 nan 0.000 0.501 207 A N 8.446 131.014 122.820 -0.420 0.000 2.893 207 A HA 0.495 4.815 4.320 -0.000 0.000 0.333 207 A C -2.365 174.893 177.584 -0.543 0.000 1.152 207 A CA -1.204 50.578 52.037 -0.424 0.000 0.782 207 A CB 0.338 19.167 19.000 -0.284 0.000 1.108 207 A HN 0.543 nan 8.150 nan 0.000 0.469 208 P HA -0.131 nan 4.420 nan 0.000 0.218 208 P C 0.857 177.993 177.300 -0.274 0.000 1.149 208 P CA 1.274 64.094 63.100 -0.467 0.000 0.817 208 P CB 0.313 31.748 31.700 -0.442 0.000 0.785 209 E N 0.084 120.133 120.200 -0.251 0.000 2.265 209 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 209 E C 1.498 177.988 176.600 -0.183 0.000 0.996 209 E CA 0.902 57.196 56.400 -0.177 0.000 0.832 209 E CB -1.034 28.574 29.700 -0.154 0.000 0.756 209 E HN 0.458 nan 8.360 nan 0.000 0.491 210 I N -3.072 117.346 120.570 -0.253 0.000 3.833 210 I HA 0.319 4.489 4.170 -0.000 0.000 0.328 210 I C 0.114 176.134 176.117 -0.162 0.000 1.554 210 I CA -0.495 60.663 61.300 -0.237 0.000 1.116 210 I CB -0.248 37.420 38.000 -0.554 0.000 1.182 210 I HN -0.021 nan 8.210 nan 0.000 0.459 211 N N 2.565 121.162 118.700 -0.172 0.000 2.740 211 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 211 N C -0.678 174.708 175.510 -0.206 0.000 1.062 211 N CA 0.435 53.396 53.050 -0.147 0.000 0.704 211 N CB -0.105 38.338 38.487 -0.072 0.000 0.968 211 N HN 0.472 nan 8.380 nan 0.000 0.547 212 E N 0.507 120.517 120.200 -0.317 0.000 2.489 212 E HA 0.125 4.475 4.350 -0.000 0.000 0.232 212 E C 0.794 177.289 176.600 -0.175 0.000 0.990 212 E CA -0.156 56.040 56.400 -0.339 0.000 0.768 212 E CB 0.994 30.222 29.700 -0.786 0.000 1.270 212 E HN 0.433 nan 8.360 nan 0.000 0.423 213 T N -1.540 112.991 114.554 -0.039 0.000 3.105 213 T HA 0.146 4.496 4.350 -0.000 0.000 0.253 213 T C 0.549 175.402 174.700 0.256 0.000 1.047 213 T CA -0.270 61.921 62.100 0.150 0.000 0.944 213 T CB 0.274 69.240 68.868 0.164 0.000 1.016 213 T HN 0.133 nan 8.240 nan 0.000 0.544 214 E N 2.930 123.235 120.200 0.175 0.000 2.044 214 E HA 0.301 4.651 4.350 -0.000 0.000 0.282 214 E C -2.647 174.052 176.600 0.166 0.000 1.031 214 E CA -2.767 53.736 56.400 0.172 0.000 0.824 214 E CB 0.763 30.564 29.700 0.169 0.000 1.076 214 E HN 0.216 nan 8.360 nan 0.000 0.395 215 P HA -0.055 nan 4.420 nan 0.000 0.265 215 P C -0.707 176.568 177.300 -0.042 0.000 1.193 215 P CA 0.207 63.204 63.100 -0.172 0.000 0.765 215 P CB 0.081 31.579 31.700 -0.337 0.000 0.823 216 F N -0.260 119.728 119.950 0.063 0.000 3.006 216 F HA -0.288 4.239 4.527 -0.000 0.000 0.289 216 F C 1.762 177.669 175.800 0.178 0.000 0.772 216 F CA 1.139 59.207 58.000 0.114 0.000 1.162 216 F CB -2.128 36.883 39.000 0.019 0.000 1.382 216 F HN 0.364 nan 8.300 nan 0.000 0.406 217 K N 0.728 121.281 120.400 0.256 0.000 1.977 217 K HA -0.180 4.140 4.320 -0.000 0.000 0.218 217 K C -0.672 175.920 176.600 -0.013 0.000 1.051 217 K CA 2.358 58.765 56.287 0.200 0.000 0.953 217 K CB -0.924 31.709 32.500 0.221 0.000 0.727 217 K HN 0.166 nan 8.250 nan 0.000 0.445 218 P HA -0.185 nan 4.420 nan 0.000 0.215 218 P C 1.220 178.126 177.300 -0.657 0.000 1.157 218 P CA 1.286 63.912 63.100 -0.790 0.000 0.874 218 P CB -0.161 31.099 31.700 -0.734 0.000 0.790 219 F N 1.324 120.929 119.950 -0.574 0.000 2.091 219 F HA -0.238 4.289 4.527 0.000 0.000 0.299 219 F C 2.163 177.891 175.800 -0.119 0.000 1.103 219 F CA 2.206 59.958 58.000 -0.413 0.000 1.228 219 F CB -1.111 37.846 39.000 -0.072 0.000 0.984 219 F HN -0.052 nan 8.300 nan 0.000 0.477 220 S N -1.376 114.202 115.700 -0.203 0.000 2.447 220 S HA -0.207 4.263 4.470 -0.000 0.000 0.233 220 S C 1.885 176.314 174.600 -0.284 0.000 1.006 220 S CA 0.999 59.017 58.200 -0.304 0.000 0.957 220 S CB -1.237 61.932 63.200 -0.051 0.000 0.773 220 S HN 0.531 nan 8.310 nan 0.000 0.507 221 Y N 1.727 121.854 120.300 -0.288 0.000 2.314 221 Y HA 0.255 4.805 4.550 -0.000 0.000 0.294 221 Y C 2.768 178.587 175.900 -0.134 0.000 1.119 221 Y CA 0.813 58.803 58.100 -0.184 0.000 1.179 221 Y CB 0.021 38.276 38.460 -0.343 0.000 1.025 221 Y HN 0.168 nan 8.280 nan 0.000 0.541 222 R N -1.672 118.727 120.500 -0.169 0.000 2.173 222 R HA 0.029 4.369 4.340 -0.000 0.000 0.208 222 R C -0.795 175.127 176.300 -0.630 0.000 1.035 222 R CA 0.607 56.489 56.100 -0.363 0.000 1.004 222 R CB 0.153 30.147 30.300 -0.509 0.000 0.917 222 R HN 0.136 nan 8.270 nan 0.000 0.462 223 Y N -0.170 119.923 120.300 -0.345 0.000 2.346 223 Y HA 0.365 4.915 4.550 0.000 0.000 0.332 223 Y C -0.113 175.598 175.900 -0.314 0.000 0.985 223 Y CA -0.892 56.964 58.100 -0.407 0.000 1.112 223 Y CB 1.192 39.043 38.460 -1.016 0.000 1.170 223 Y HN -0.066 nan 8.280 nan 0.000 0.447 224 H N 1.566 120.479 119.070 -0.262 0.000 2.595 224 H HA 0.827 5.383 4.556 -0.000 0.000 0.346 224 H C -0.769 174.491 175.328 -0.114 0.000 1.181 224 H CA -1.324 54.522 56.048 -0.336 0.000 1.242 224 H CB 2.410 31.840 29.762 -0.554 0.000 1.652 224 H HN 0.484 nan 8.280 nan 0.000 0.548 225 V N -0.809 119.041 119.914 -0.108 0.000 3.049 225 V HA 0.306 4.426 4.120 -0.000 0.000 0.309 225 V C -2.664 173.244 176.094 -0.309 0.000 1.148 225 V CA -2.221 59.934 62.300 -0.242 0.000 0.990 225 V CB 2.363 33.809 31.823 -0.629 0.000 1.039 225 V HN 0.674 nan 8.190 nan 0.000 0.430 226 P HA 0.108 nan 4.420 nan 0.000 0.237 226 P C 0.654 177.781 177.300 -0.289 0.000 1.723 226 P CA -0.044 62.888 63.100 -0.279 0.000 0.882 226 P CB -0.793 30.825 31.700 -0.138 0.000 1.810 227 Y N 0.315 120.360 120.300 -0.424 0.000 2.256 227 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 227 Y C 1.572 177.353 175.900 -0.199 0.000 1.155 227 Y CA 1.233 59.126 58.100 -0.344 0.000 1.203 227 Y CB -1.498 36.643 38.460 -0.531 0.000 0.980 227 Y HN 0.010 nan 8.280 nan 0.000 0.530 228 E N 1.332 121.169 120.200 -0.605 0.000 2.268 228 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 228 E C 2.260 178.782 176.600 -0.130 0.000 0.995 228 E CA 1.030 57.218 56.400 -0.353 0.000 0.836 228 E CB -0.343 29.069 29.700 -0.479 0.000 0.763 228 E HN 0.629 nan 8.360 nan 0.000 0.491 229 A N 0.903 123.655 122.820 -0.112 0.000 2.125 229 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 229 A C 1.898 179.529 177.584 0.078 0.000 1.156 229 A CA 1.457 53.482 52.037 -0.021 0.000 0.671 229 A CB -0.262 18.725 19.000 -0.021 0.000 0.794 229 A HN 0.252 nan 8.150 nan 0.000 0.459 230 S N -2.454 113.344 115.700 0.164 0.000 2.664 230 S HA 0.378 4.848 4.470 -0.000 0.000 0.245 230 S C 0.273 175.140 174.600 0.444 0.000 1.019 230 S CA 0.227 58.622 58.200 0.325 0.000 0.996 230 S CB 0.275 63.787 63.200 0.519 0.000 0.878 230 S HN 0.356 nan 8.310 nan 0.000 0.493 231 Q N 0.573 120.529 119.800 0.261 0.000 2.452 231 Q HA -0.159 4.181 4.340 -0.000 0.000 0.248 231 Q C 0.174 176.376 176.000 0.337 0.000 0.874 231 Q CA 1.158 57.118 55.803 0.262 0.000 1.208 231 Q CB -2.648 26.245 28.738 0.260 0.000 1.569 231 Q HN 0.738 nan 8.270 nan 0.000 0.579 232 S N -0.739 115.087 115.700 0.210 0.000 2.601 232 S HA 0.472 4.942 4.470 -0.000 0.000 0.271 232 S C 1.145 175.739 174.600 -0.011 0.000 1.305 232 S CA 0.200 58.340 58.200 -0.100 0.000 1.022 232 S CB 0.947 63.773 63.200 -0.623 0.000 0.940 232 S HN 0.422 nan 8.310 nan 0.000 0.525 233 T N 0.238 114.723 114.554 -0.116 0.000 3.134 233 T HA 0.360 4.710 4.350 -0.000 0.000 0.260 233 T C 0.314 174.708 174.700 -0.510 0.000 1.027 233 T CA -0.264 61.771 62.100 -0.109 0.000 0.913 233 T CB -0.095 68.783 68.868 0.017 0.000 1.046 233 T HN 0.404 nan 8.240 nan 0.000 0.553 234 S N 1.419 116.450 115.700 -1.116 0.000 2.541 234 S HA 0.545 5.015 4.470 -0.000 0.000 0.271 234 S C -2.507 170.852 174.600 -2.069 0.000 1.133 234 S CA -1.433 55.733 58.200 -1.724 0.000 0.876 234 S CB 2.311 64.312 63.200 -1.998 0.000 1.105 234 S HN -0.063 nan 8.310 nan 0.000 0.470 235 P HA 0.154 nan 4.420 nan 0.000 0.245 235 P C 0.908 177.768 177.300 -0.734 0.000 1.206 235 P CA 0.459 62.691 63.100 -1.447 0.000 0.781 235 P CB -0.152 30.797 31.700 -1.251 0.000 0.994 236 F N -0.670 118.943 119.950 -0.562 0.000 2.661 236 F HA 0.088 4.615 4.527 -0.000 0.000 0.298 236 F C 0.849 176.723 175.800 0.124 0.000 1.137 236 F CA -0.395 57.495 58.000 -0.183 0.000 1.454 236 F CB -0.209 38.675 39.000 -0.194 0.000 1.103 236 F HN -0.004 nan 8.300 nan 0.000 0.577 237 W N -0.007 121.300 121.300 0.011 0.000 3.274 237 W HA 0.583 5.243 4.660 0.000 0.000 0.327 237 W C -1.491 174.787 176.519 -0.403 0.000 1.172 237 W CA -2.018 55.226 57.345 -0.167 0.000 1.217 237 W CB -0.025 29.302 29.460 -0.221 0.000 1.376 237 W HN 0.020 nan 8.180 nan 0.000 0.507 238 Y N 0.161 120.228 120.300 -0.388 0.000 2.851 238 Y HA 0.721 5.271 4.550 0.000 0.000 0.359 238 Y C -1.103 174.941 175.900 0.241 0.000 1.231 238 Y CA -1.382 56.518 58.100 -0.334 0.000 1.106 238 Y CB 0.294 38.666 38.460 -0.147 0.000 1.409 238 Y HN 0.928 nan 8.280 nan 0.000 0.454 239 S N 1.414 117.381 115.700 0.446 0.000 2.569 239 S HA 0.929 5.399 4.470 -0.000 0.000 0.280 239 S C -1.126 173.630 174.600 0.259 0.000 1.111 239 S CA -0.309 58.078 58.200 0.313 0.000 0.887 239 S CB 2.063 65.537 63.200 0.457 0.000 1.095 239 S HN 1.442 nan 8.310 nan 0.000 0.476 240 I N -1.721 118.924 120.570 0.124 0.000 2.802 240 I HA 0.669 4.839 4.170 -0.000 0.000 0.298 240 I C -1.379 174.706 176.117 -0.054 0.000 1.176 240 I CA -1.112 60.230 61.300 0.070 0.000 1.025 240 I CB 2.198 40.285 38.000 0.144 0.000 1.243 240 I HN 0.548 nan 8.210 nan 0.000 0.424 241 K N 3.675 124.025 120.400 -0.084 0.000 2.206 241 K HA 0.638 4.958 4.320 -0.000 0.000 0.264 241 K C -0.935 175.665 176.600 0.001 0.000 0.967 241 K CA -0.816 55.413 56.287 -0.096 0.000 0.844 241 K CB 2.244 34.655 32.500 -0.148 0.000 1.099 241 K HN 0.623 nan 8.250 nan 0.000 0.441 242 R N 2.285 122.806 120.500 0.035 0.000 2.512 242 R HA 0.443 4.783 4.340 -0.000 0.000 0.291 242 R C -0.485 175.799 176.300 -0.027 0.000 1.097 242 R CA 0.412 56.517 56.100 0.007 0.000 0.940 242 R CB 1.103 31.438 30.300 0.058 0.000 1.198 242 R HN 0.836 nan 8.270 nan 0.000 0.429 243 A N 2.322 125.079 122.820 -0.105 0.000 5.255 243 A HA -0.315 4.005 4.320 -0.000 0.000 0.295 243 A C 0.584 178.213 177.584 0.075 0.000 2.040 243 A CA 1.219 53.217 52.037 -0.064 0.000 0.716 243 A CB -2.202 16.700 19.000 -0.163 0.000 1.229 243 A HN 1.252 nan 8.150 nan 0.000 0.358 244 S N 0.342 116.161 115.700 0.198 0.000 2.557 244 S HA 0.642 5.112 4.470 -0.000 0.000 0.223 244 S C 0.453 175.293 174.600 0.400 0.000 0.969 244 S CA 1.093 59.463 58.200 0.283 0.000 0.927 244 S CB -0.143 63.280 63.200 0.370 0.000 0.806 244 S HN 2.263 nan 8.310 nan 0.000 0.489 245 A N 1.521 124.561 122.820 0.366 0.000 2.324 245 A HA 0.673 4.993 4.320 -0.000 0.000 0.330 245 A C -0.697 177.020 177.584 0.222 0.000 1.165 245 A CA -0.663 51.587 52.037 0.355 0.000 0.813 245 A CB 0.550 19.745 19.000 0.324 0.000 1.197 245 A HN 0.669 nan 8.150 nan 0.000 0.484 246 H N 2.174 121.294 119.070 0.084 0.000 2.792 246 H HA 0.570 5.126 4.556 -0.000 0.000 0.298 246 H C -1.098 174.206 175.328 -0.040 0.000 1.042 246 H CA -0.662 55.399 56.048 0.022 0.000 1.300 246 H CB 0.348 30.120 29.762 0.017 0.000 1.431 246 H HN 0.571 nan 8.280 nan 0.000 0.496 247 I N 6.460 127.115 120.570 0.142 0.000 2.365 247 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 247 I C -0.186 175.978 176.117 0.079 0.000 1.004 247 I CA -0.484 60.826 61.300 0.016 0.000 1.311 247 I CB 1.510 39.434 38.000 -0.128 0.000 1.401 247 I HN 0.518 nan 8.210 nan 0.000 0.491 248 I N 6.570 127.145 120.570 0.009 0.000 2.389 248 I HA 0.336 4.506 4.170 -0.000 0.000 0.288 248 I C -0.626 175.475 176.117 -0.026 0.000 0.999 248 I CA -0.777 60.557 61.300 0.056 0.000 1.129 248 I CB 1.930 39.949 38.000 0.032 0.000 1.288 248 I HN 0.203 nan 8.210 nan 0.000 0.444 249 V N 7.487 127.331 119.914 -0.118 0.000 2.398 249 V HA 0.488 4.608 4.120 -0.000 0.000 0.286 249 V C 0.100 176.222 176.094 0.047 0.000 1.026 249 V CA -0.442 61.764 62.300 -0.157 0.000 0.868 249 V CB 1.640 33.130 31.823 -0.555 0.000 0.982 249 V HN 0.503 nan 8.190 nan 0.000 0.443 250 L N 2.788 124.095 121.223 0.139 0.000 2.303 250 L HA 0.658 4.998 4.340 -0.000 0.000 0.266 250 L C 0.095 177.107 176.870 0.238 0.000 1.011 250 L CA -0.527 54.453 54.840 0.232 0.000 0.818 250 L CB 2.226 44.421 42.059 0.228 0.000 1.326 250 L HN 0.599 nan 8.230 nan 0.000 0.435 251 S N -0.761 115.107 115.700 0.279 0.000 2.594 251 S HA 0.225 4.695 4.470 -0.000 0.000 0.322 251 S C 0.692 175.363 174.600 0.118 0.000 1.085 251 S CA -0.617 57.719 58.200 0.228 0.000 1.116 251 S CB 1.075 64.499 63.200 0.374 0.000 0.979 251 S HN 0.610 nan 8.310 nan 0.000 0.465 252 S N 3.782 119.420 115.700 -0.104 0.000 2.442 252 S HA -0.053 4.417 4.470 -0.000 0.000 0.236 252 S C 0.365 174.638 174.600 -0.544 0.000 1.007 252 S CA 1.121 59.069 58.200 -0.420 0.000 0.965 252 S CB -0.289 62.412 63.200 -0.831 0.000 0.773 252 S HN 0.897 nan 8.310 nan 0.000 0.504 253 Y N 1.178 121.599 120.300 0.201 0.000 2.658 253 Y HA 0.432 4.982 4.550 -0.000 0.000 0.276 253 Y C 0.702 176.714 175.900 0.186 0.000 1.167 253 Y CA -0.542 57.660 58.100 0.171 0.000 1.230 253 Y CB 0.261 38.814 38.460 0.156 0.000 1.144 253 Y HN 0.031 nan 8.280 nan 0.000 0.529 254 S N 0.235 116.077 115.700 0.236 0.000 2.704 254 S HA 0.749 5.219 4.470 -0.000 0.000 0.305 254 S C 0.015 174.626 174.600 0.019 0.000 1.107 254 S CA -0.921 57.419 58.200 0.233 0.000 0.993 254 S CB 1.242 64.704 63.200 0.437 0.000 1.110 254 S HN 0.296 nan 8.310 nan 0.000 0.534 255 A N 0.738 123.542 122.820 -0.028 0.000 2.483 255 A HA 0.395 4.715 4.320 -0.000 0.000 0.238 255 A C -0.242 177.245 177.584 -0.162 0.000 1.070 255 A CA 0.340 52.255 52.037 -0.204 0.000 0.770 255 A CB -0.506 18.436 19.000 -0.096 0.000 1.008 255 A HN 1.066 nan 8.150 nan 0.000 0.497 256 Y N -0.068 120.194 120.300 -0.063 0.000 2.888 256 Y HA 0.474 5.024 4.550 -0.000 0.000 0.260 256 Y C 0.621 176.488 175.900 -0.056 0.000 1.113 256 Y CA -0.869 57.222 58.100 -0.015 0.000 1.237 256 Y CB -0.859 37.552 38.460 -0.082 0.000 1.307 256 Y HN 0.700 nan 8.280 nan 0.000 0.580 257 G N 1.533 110.286 108.800 -0.078 0.000 2.606 257 G HA2 0.255 4.215 3.960 -0.000 0.000 0.252 257 G HA3 0.255 4.215 3.960 -0.000 0.000 0.252 257 G C -0.466 174.191 174.900 -0.405 0.000 1.206 257 G CA -0.903 44.093 45.100 -0.174 0.000 0.861 257 G HN 0.423 nan 8.290 nan 0.000 0.561 258 R N -0.122 119.970 120.500 -0.680 0.000 2.522 258 R HA 0.340 4.680 4.340 -0.000 0.000 0.284 258 R C 1.445 177.400 176.300 -0.575 0.000 1.032 258 R CA 1.366 56.721 56.100 -1.241 0.000 1.049 258 R CB -0.047 29.839 30.300 -0.690 0.000 0.956 258 R HN 1.198 nan 8.270 nan 0.000 0.422 259 G N 2.268 110.828 108.800 -0.399 0.000 2.241 259 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.244 259 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.244 259 G C 0.237 175.159 174.900 0.036 0.000 0.998 259 G CA 0.399 45.468 45.100 -0.052 0.000 0.621 259 G HN 0.832 nan 8.290 nan 0.000 0.519 260 T N -0.699 113.866 114.554 0.019 0.000 2.860 260 T HA 0.548 4.898 4.350 -0.000 0.000 0.299 260 T C -0.632 174.158 174.700 0.149 0.000 1.045 260 T CA -0.487 61.653 62.100 0.067 0.000 1.071 260 T CB 1.846 70.723 68.868 0.015 0.000 0.985 260 T HN -0.015 nan 8.240 nan 0.000 0.537 261 P HA -0.172 nan 4.420 nan 0.000 0.214 261 P C 1.817 179.178 177.300 0.102 0.000 1.163 261 P CA 1.281 64.536 63.100 0.259 0.000 0.889 261 P CB 0.020 31.993 31.700 0.455 0.000 0.790 262 Q N -1.723 117.755 119.800 -0.538 0.000 2.050 262 Q HA -0.247 4.093 4.340 -0.000 0.000 0.202 262 Q C 2.221 178.142 176.000 -0.132 0.000 0.980 262 Q CA 1.502 56.634 55.803 -1.118 0.000 0.840 262 Q CB -0.742 27.153 28.738 -1.406 0.000 0.898 262 Q HN 0.168 nan 8.270 nan 0.000 0.424 263 Y N 0.978 121.288 120.300 0.017 0.000 2.097 263 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 263 Y C 2.270 178.332 175.900 0.270 0.000 1.152 263 Y CA 2.329 60.590 58.100 0.268 0.000 1.136 263 Y CB -0.572 38.047 38.460 0.265 0.000 0.975 263 Y HN 0.117 nan 8.280 nan 0.000 0.498 264 T N -0.210 114.612 114.554 0.448 0.000 2.746 264 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 264 T C 1.326 176.136 174.700 0.183 0.000 1.039 264 T CA 1.555 63.842 62.100 0.312 0.000 1.142 264 T CB -0.803 68.240 68.868 0.290 0.000 0.866 264 T HN 0.710 nan 8.240 nan 0.000 0.444 265 W N 1.653 123.005 121.300 0.086 0.000 2.355 265 W HA -0.048 4.612 4.660 -0.000 0.000 0.309 265 W C 1.901 178.420 176.519 0.000 0.000 1.206 265 W CA 0.509 57.918 57.345 0.106 0.000 1.284 265 W CB -0.701 28.931 29.460 0.286 0.000 1.145 265 W HN 0.137 nan 8.180 nan 0.000 0.502 266 L N 1.955 123.123 121.223 -0.092 0.000 2.046 266 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 266 L C 2.552 179.101 176.870 -0.535 0.000 1.077 266 L CA 2.577 57.162 54.840 -0.425 0.000 0.747 266 L CB -1.314 40.584 42.059 -0.268 0.000 0.896 266 L HN 0.100 nan 8.230 nan 0.000 0.432 267 K N -0.552 119.567 120.400 -0.468 0.000 2.063 267 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 267 K C 2.098 178.338 176.600 -0.601 0.000 1.048 267 K CA 1.803 57.615 56.287 -0.793 0.000 0.928 267 K CB -0.038 32.025 32.500 -0.729 0.000 0.713 267 K HN 0.353 nan 8.250 nan 0.000 0.442 268 K N 0.019 120.150 120.400 -0.448 0.000 2.103 268 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 268 K C 2.074 178.398 176.600 -0.460 0.000 1.052 268 K CA 1.261 57.327 56.287 -0.368 0.000 0.945 268 K CB -0.029 32.331 32.500 -0.235 0.000 0.722 268 K HN 0.104 nan 8.250 nan 0.000 0.443 269 E N 1.745 121.536 120.200 -0.682 0.000 2.058 269 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 269 E C 1.793 178.051 176.600 -0.569 0.000 0.997 269 E CA 1.214 57.197 56.400 -0.695 0.000 0.801 269 E CB -0.291 28.679 29.700 -1.216 0.000 0.746 269 E HN 0.181 nan 8.360 nan 0.000 0.450 270 L N 0.044 120.844 121.223 -0.705 0.000 2.079 270 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 270 L C 2.640 179.008 176.870 -0.837 0.000 1.081 270 L CA 1.550 55.843 54.840 -0.912 0.000 0.752 270 L CB -0.355 40.913 42.059 -1.318 0.000 0.896 270 L HN 0.121 nan 8.230 nan 0.000 0.433 271 R N 0.016 120.173 120.500 -0.572 0.000 2.189 271 R HA -0.103 4.237 4.340 -0.000 0.000 0.223 271 R C 1.771 177.976 176.300 -0.159 0.000 1.092 271 R CA 0.771 56.726 56.100 -0.242 0.000 0.989 271 R CB -0.094 30.105 30.300 -0.168 0.000 0.876 271 R HN 0.378 nan 8.270 nan 0.000 0.457 272 K N 0.549 120.832 120.400 -0.195 0.000 2.444 272 K HA 0.112 4.432 4.320 -0.000 0.000 0.193 272 K C 0.022 176.602 176.600 -0.033 0.000 1.024 272 K CA 0.070 56.303 56.287 -0.091 0.000 1.077 272 K CB 0.661 33.116 32.500 -0.075 0.000 0.833 272 K HN -0.073 nan 8.250 nan 0.000 0.517 273 V N 2.543 122.383 119.914 -0.122 0.000 2.508 273 V HA 0.037 4.157 4.120 -0.000 0.000 0.281 273 V C 0.197 176.266 176.094 -0.042 0.000 1.041 273 V CA 0.074 62.303 62.300 -0.118 0.000 1.016 273 V CB 0.719 32.319 31.823 -0.372 0.000 0.984 273 V HN 0.100 nan 8.190 nan 0.000 0.478 274 K N 5.379 125.802 120.400 0.039 0.000 2.404 274 K HA 0.386 4.706 4.320 -0.000 0.000 0.257 274 K C 0.688 177.290 176.600 0.003 0.000 1.026 274 K CA -0.737 55.558 56.287 0.013 0.000 0.951 274 K CB 1.115 33.644 32.500 0.048 0.000 1.203 274 K HN 0.440 nan 8.250 nan 0.000 0.446 275 R N 0.346 120.770 120.500 -0.126 0.000 2.189 275 R HA -0.091 4.249 4.340 -0.000 0.000 0.223 275 R C 1.697 178.067 176.300 0.117 0.000 1.092 275 R CA 1.168 57.163 56.100 -0.175 0.000 0.989 275 R CB -0.402 29.395 30.300 -0.838 0.000 0.876 275 R HN 0.554 nan 8.270 nan 0.000 0.457 276 S N -0.091 115.682 115.700 0.122 0.000 2.481 276 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 276 S C 1.745 176.470 174.600 0.209 0.000 0.996 276 S CA 0.867 59.256 58.200 0.315 0.000 0.942 276 S CB 0.211 63.541 63.200 0.216 0.000 0.768 276 S HN 0.426 nan 8.310 nan 0.000 0.520 277 E N 1.411 121.691 120.200 0.133 0.000 2.279 277 E HA 0.025 4.375 4.350 -0.000 0.000 0.199 277 E C -0.138 176.521 176.600 0.098 0.000 0.893 277 E CA 0.880 57.336 56.400 0.093 0.000 0.978 277 E CB 0.619 30.363 29.700 0.074 0.000 0.964 277 E HN 0.574 nan 8.360 nan 0.000 0.486 278 T N 0.356 114.984 114.554 0.124 0.000 3.154 278 T HA 0.332 4.682 4.350 -0.000 0.000 0.381 278 T C -1.973 172.813 174.700 0.142 0.000 1.368 278 T CA -1.860 60.335 62.100 0.159 0.000 1.155 278 T CB 1.425 70.417 68.868 0.206 0.000 1.120 278 T HN -0.036 nan 8.240 nan 0.000 0.570 279 P HA -0.075 nan 4.420 nan 0.000 0.218 279 P C -0.255 176.929 177.300 -0.192 0.000 1.148 279 P CA 0.673 63.767 63.100 -0.010 0.000 0.822 279 P CB 0.020 31.621 31.700 -0.165 0.000 0.784 280 W N 0.979 122.412 121.300 0.221 0.000 2.311 280 W HA 0.400 5.060 4.660 -0.000 0.000 0.317 280 W C -0.008 176.567 176.519 0.093 0.000 1.065 280 W CA -0.872 56.594 57.345 0.202 0.000 1.364 280 W CB 0.395 30.026 29.460 0.285 0.000 1.233 280 W HN -0.170 nan 8.180 nan 0.000 0.409 281 L N 6.322 127.655 121.223 0.184 0.000 2.255 281 L HA 0.541 4.881 4.340 -0.000 0.000 0.289 281 L C -0.616 176.217 176.870 -0.062 0.000 1.046 281 L CA -0.802 54.044 54.840 0.010 0.000 0.816 281 L CB -0.082 41.927 42.059 -0.083 0.000 1.197 281 L HN 0.296 nan 8.230 nan 0.000 0.427 282 I N 5.544 126.044 120.570 -0.116 0.000 2.465 282 I HA 0.457 4.627 4.170 -0.000 0.000 0.291 282 I C -0.713 175.264 176.117 -0.234 0.000 1.014 282 I CA -0.885 60.278 61.300 -0.229 0.000 1.093 282 I CB 2.053 39.901 38.000 -0.253 0.000 1.267 282 I HN 0.193 nan 8.210 nan 0.000 0.431 283 V N 6.992 126.713 119.914 -0.322 0.000 2.581 283 V HA 0.529 4.649 4.120 -0.000 0.000 0.303 283 V C -0.181 175.814 176.094 -0.164 0.000 1.041 283 V CA -0.575 61.546 62.300 -0.298 0.000 0.907 283 V CB 2.243 33.712 31.823 -0.590 0.000 0.994 283 V HN 0.462 nan 8.190 nan 0.000 0.442 284 L N 5.922 127.105 121.223 -0.066 0.000 2.365 284 L HA 0.808 5.148 4.340 -0.000 0.000 0.273 284 L C -0.434 176.475 176.870 0.064 0.000 1.000 284 L CA -0.462 54.391 54.840 0.021 0.000 0.819 284 L CB 1.802 43.875 42.059 0.023 0.000 1.284 284 L HN 0.758 nan 8.230 nan 0.000 0.418 285 M N -0.720 118.937 119.600 0.095 0.000 2.644 285 M HA 0.399 4.879 4.480 -0.000 0.000 0.273 285 M C -0.409 175.965 176.300 0.123 0.000 1.253 285 M CA -0.738 54.629 55.300 0.112 0.000 0.852 285 M CB 2.443 35.103 32.600 0.099 0.000 1.708 285 M HN 0.470 nan 8.290 nan 0.000 0.471 286 H N 0.841 119.923 119.070 0.019 0.000 2.329 286 H HA 0.334 4.890 4.556 0.000 0.000 0.306 286 H C 0.256 175.576 175.328 -0.012 0.000 1.062 286 H CA 1.941 58.011 56.048 0.035 0.000 1.364 286 H CB 0.444 30.255 29.762 0.081 0.000 1.409 286 H HN 0.665 nan 8.280 nan 0.000 0.519 287 S N 2.909 118.491 115.700 -0.198 0.000 2.439 287 S HA 0.232 4.702 4.470 -0.000 0.000 0.282 287 S C -2.584 171.951 174.600 -0.109 0.000 1.170 287 S CA -1.779 56.276 58.200 -0.242 0.000 1.054 287 S CB 0.468 63.485 63.200 -0.304 0.000 0.956 287 S HN 0.269 nan 8.310 nan 0.000 0.490 288 P HA 0.056 nan 4.420 nan 0.000 0.268 288 P C 0.598 177.861 177.300 -0.061 0.000 1.204 288 P CA -0.186 62.921 63.100 0.011 0.000 0.768 288 P CB 0.644 32.375 31.700 0.052 0.000 0.842 289 L N 1.703 122.884 121.223 -0.071 0.000 2.240 289 L HA 0.030 4.370 4.340 -0.000 0.000 0.211 289 L C 0.499 176.987 176.870 -0.637 0.000 1.106 289 L CA 1.196 55.842 54.840 -0.323 0.000 0.793 289 L CB -0.436 41.466 42.059 -0.262 0.000 0.927 289 L HN 0.355 nan 8.230 nan 0.000 0.446 290 Y N 0.444 120.555 120.300 -0.316 0.000 2.326 290 Y HA 0.370 4.920 4.550 -0.000 0.000 0.329 290 Y C -0.164 175.726 175.900 -0.016 0.000 0.973 290 Y CA -0.834 57.080 58.100 -0.311 0.000 1.162 290 Y CB 1.345 39.511 38.460 -0.490 0.000 1.147 290 Y HN -0.043 nan 8.280 nan 0.000 0.456 291 N N 1.131 119.961 118.700 0.216 0.000 2.572 291 N HA 0.094 4.833 4.740 -0.000 0.000 0.287 291 N C -0.596 175.210 175.510 0.493 0.000 1.136 291 N CA -0.132 53.120 53.050 0.336 0.000 0.900 291 N CB 1.236 39.866 38.487 0.239 0.000 1.484 291 N HN 0.549 nan 8.380 nan 0.000 0.526 292 S N 1.827 117.791 115.700 0.441 0.000 2.660 292 S HA 0.161 4.631 4.470 -0.000 0.000 0.227 292 S C -0.064 174.536 174.600 -0.000 0.000 0.948 292 S CA -0.253 58.082 58.200 0.224 0.000 0.948 292 S CB -0.453 62.727 63.200 -0.033 0.000 0.779 292 S HN 0.461 nan 8.310 nan 0.000 0.487 293 Y N 1.824 122.173 120.300 0.080 0.000 2.354 293 Y HA 0.411 4.961 4.550 0.000 0.000 0.322 293 Y C 1.732 177.632 175.900 0.000 0.000 1.253 293 Y CA -1.050 57.058 58.100 0.014 0.000 1.272 293 Y CB 0.451 38.943 38.460 0.053 0.000 1.255 293 Y HN 0.066 nan 8.280 nan 0.000 0.500 294 N N 0.149 118.912 118.700 0.105 0.000 2.216 294 N HA -0.178 4.562 4.740 -0.000 0.000 0.183 294 N C 0.045 175.652 175.510 0.162 0.000 1.017 294 N CA 0.645 53.715 53.050 0.034 0.000 0.861 294 N CB -0.116 38.356 38.487 -0.025 0.000 0.986 294 N HN 0.695 nan 8.380 nan 0.000 0.428 295 H N 0.578 119.658 119.070 0.017 0.000 2.899 295 H HA -0.018 4.538 4.556 -0.000 0.000 0.303 295 H C 0.020 175.265 175.328 -0.139 0.000 1.042 295 H CA 0.038 55.974 56.048 -0.187 0.000 1.479 295 H CB 0.024 29.608 29.762 -0.297 0.000 1.493 295 H HN 0.338 nan 8.280 nan 0.000 0.534 296 H N 2.493 121.590 119.070 0.045 0.000 2.992 296 H HA -0.250 4.306 4.556 -0.000 0.000 0.266 296 H C -0.218 175.184 175.328 0.122 0.000 1.200 296 H CA 0.714 56.749 56.048 -0.023 0.000 1.135 296 H CB -2.171 27.423 29.762 -0.279 0.000 1.282 296 H HN 0.481 nan 8.280 nan 0.000 0.351 297 F N 2.246 122.258 119.950 0.104 0.000 2.602 297 F HA 0.103 4.630 4.527 -0.000 0.000 0.385 297 F C 1.557 177.386 175.800 0.047 0.000 1.063 297 F CA 1.246 59.293 58.000 0.079 0.000 1.233 297 F CB 0.133 39.169 39.000 0.060 0.000 1.067 297 F HN 0.320 nan 8.300 nan 0.000 0.564 298 M N 2.963 122.241 119.600 -0.536 0.000 2.908 298 M HA -0.321 4.159 4.480 -0.000 0.000 0.191 298 M C 1.096 177.246 176.300 -0.250 0.000 0.619 298 M CA 1.220 56.188 55.300 -0.555 0.000 0.709 298 M CB -1.530 30.616 32.600 -0.757 0.000 2.554 298 M HN 0.708 nan 8.290 nan 0.000 0.356 299 E N 0.136 120.281 120.200 -0.091 0.000 2.268 299 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 299 E C 1.984 178.527 176.600 -0.094 0.000 0.995 299 E CA 1.080 57.469 56.400 -0.018 0.000 0.836 299 E CB 0.017 29.791 29.700 0.124 0.000 0.763 299 E HN 0.761 nan 8.360 nan 0.000 0.491 300 G N 0.576 109.281 108.800 -0.159 0.000 2.985 300 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.209 300 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.209 300 G C 1.163 175.878 174.900 -0.309 0.000 1.165 300 G CA -0.153 44.810 45.100 -0.228 0.000 0.776 300 G HN 0.045 nan 8.290 nan 0.000 0.541 301 E N 1.523 121.539 120.200 -0.306 0.000 2.058 301 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 301 E C 2.886 179.308 176.600 -0.297 0.000 0.997 301 E CA 1.190 57.395 56.400 -0.326 0.000 0.801 301 E CB -0.577 28.948 29.700 -0.292 0.000 0.746 301 E HN 0.345 nan 8.360 nan 0.000 0.450 302 A N 1.474 124.156 122.820 -0.230 0.000 1.873 302 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 302 A C 2.281 179.618 177.584 -0.412 0.000 1.193 302 A CA 2.258 54.181 52.037 -0.190 0.000 0.629 302 A CB -0.683 18.317 19.000 0.001 0.000 0.826 302 A HN 0.299 nan 8.150 nan 0.000 0.447 303 M N -1.346 117.864 119.600 -0.651 0.000 2.229 303 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 303 M C 2.305 178.146 176.300 -0.766 0.000 1.063 303 M CA 1.616 56.286 55.300 -1.050 0.000 1.114 303 M CB -0.147 31.870 32.600 -0.971 0.000 1.387 303 M HN 0.501 nan 8.290 nan 0.000 0.420 304 R N -0.160 120.030 120.500 -0.516 0.000 2.080 304 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 304 R C 2.092 178.140 176.300 -0.420 0.000 1.137 304 R CA 2.406 58.249 56.100 -0.428 0.000 0.943 304 R CB -0.767 29.271 30.300 -0.436 0.000 0.846 304 R HN 0.587 nan 8.270 nan 0.000 0.431 305 T N -1.124 113.205 114.554 -0.376 0.000 2.897 305 T HA -0.128 4.222 4.350 -0.000 0.000 0.271 305 T C 1.733 176.211 174.700 -0.371 0.000 1.084 305 T CA 1.390 63.315 62.100 -0.292 0.000 1.123 305 T CB -0.048 68.698 68.868 -0.203 0.000 0.865 305 T HN 0.101 nan 8.240 nan 0.000 0.496 306 K N 0.126 120.175 120.400 -0.584 0.000 2.044 306 K HA 0.308 4.628 4.320 -0.000 0.000 0.204 306 K C 1.484 177.499 176.600 -0.975 0.000 1.045 306 K CA 0.877 56.690 56.287 -0.791 0.000 0.951 306 K CB -0.254 31.538 32.500 -1.180 0.000 0.738 306 K HN 0.446 nan 8.250 nan 0.000 0.443 307 F N 0.454 119.875 119.950 -0.881 0.000 2.717 307 F HA 0.301 4.828 4.527 -0.000 0.000 0.295 307 F C 1.880 177.046 175.800 -1.057 0.000 1.117 307 F CA -0.307 56.983 58.000 -1.184 0.000 1.361 307 F CB -0.566 37.720 39.000 -1.190 0.000 1.112 307 F HN 0.152 nan 8.300 nan 0.000 0.594 308 E N 1.377 121.283 120.200 -0.490 0.000 2.065 308 E HA -0.275 4.075 4.350 -0.000 0.000 0.201 308 E C 2.344 178.928 176.600 -0.028 0.000 1.016 308 E CA 1.783 58.074 56.400 -0.182 0.000 0.818 308 E CB -0.133 29.526 29.700 -0.069 0.000 0.749 308 E HN 0.252 nan 8.360 nan 0.000 0.453 309 A N 0.225 123.022 122.820 -0.038 0.000 2.019 309 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 309 A C 1.722 179.476 177.584 0.284 0.000 1.164 309 A CA 1.365 53.471 52.037 0.115 0.000 0.644 309 A CB -0.892 18.176 19.000 0.113 0.000 0.805 309 A HN 0.516 nan 8.150 nan 0.000 0.449 310 W N -0.875 120.410 121.300 -0.024 0.000 2.379 310 W HA 0.012 4.672 4.660 -0.000 0.000 0.307 310 W C 1.885 178.550 176.519 0.244 0.000 1.200 310 W CA 0.296 57.683 57.345 0.070 0.000 1.297 310 W CB -1.501 27.918 29.460 -0.067 0.000 1.140 310 W HN 0.354 nan 8.180 nan 0.000 0.507 311 F N -0.006 120.140 119.950 0.327 0.000 2.216 311 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 311 F C 2.225 178.117 175.800 0.153 0.000 1.085 311 F CA 0.498 58.612 58.000 0.190 0.000 1.326 311 F CB -1.669 37.415 39.000 0.139 0.000 1.027 311 F HN -0.284 nan 8.300 nan 0.000 0.497 312 V N -0.163 119.953 119.914 0.336 0.000 2.407 312 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 312 V C 2.453 178.624 176.094 0.128 0.000 1.041 312 V CA 1.659 64.079 62.300 0.200 0.000 1.040 312 V CB -0.600 31.319 31.823 0.160 0.000 0.671 312 V HN 0.208 nan 8.190 nan 0.000 0.455 313 K N -0.343 120.129 120.400 0.120 0.000 2.063 313 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 313 K C 1.773 178.259 176.600 -0.191 0.000 1.048 313 K CA 1.984 58.238 56.287 -0.054 0.000 0.928 313 K CB -0.216 32.225 32.500 -0.098 0.000 0.713 313 K HN 0.527 nan 8.250 nan 0.000 0.442 314 Y N 0.965 121.288 120.300 0.039 0.000 2.470 314 Y HA 0.183 4.733 4.550 -0.000 0.000 0.284 314 Y C -0.341 175.559 175.900 -0.001 0.000 1.188 314 Y CA 0.008 58.102 58.100 -0.009 0.000 1.269 314 Y CB 0.256 38.692 38.460 -0.041 0.000 1.094 314 Y HN -0.030 nan 8.280 nan 0.000 0.518 315 K N 0.473 120.946 120.400 0.121 0.000 3.730 315 K HA -0.168 4.152 4.320 -0.000 0.000 0.276 315 K C -0.248 176.395 176.600 0.070 0.000 0.904 315 K CA 0.454 56.793 56.287 0.087 0.000 0.741 315 K CB -1.739 30.797 32.500 0.061 0.000 1.542 315 K HN 0.228 nan 8.250 nan 0.000 0.446 316 V N -1.875 118.068 119.914 0.049 0.000 2.740 316 V HA 0.027 4.147 4.120 -0.000 0.000 0.303 316 V C 1.415 177.484 176.094 -0.041 0.000 1.054 316 V CA -0.138 62.129 62.300 -0.056 0.000 1.106 316 V CB 1.311 33.000 31.823 -0.224 0.000 0.957 316 V HN 0.264 nan 8.190 nan 0.000 0.486 317 D N 2.176 122.579 120.400 0.004 0.000 2.103 317 D HA 0.058 4.698 4.640 -0.000 0.000 0.199 317 D C 0.524 176.842 176.300 0.029 0.000 0.978 317 D CA 1.686 55.774 54.000 0.148 0.000 0.829 317 D CB 0.468 41.507 40.800 0.398 0.000 0.981 317 D HN 0.600 nan 8.370 nan 0.000 0.464 318 V N 0.006 119.756 119.914 -0.273 0.000 3.087 318 V HA 0.434 4.554 4.120 -0.000 0.000 0.306 318 V C -0.437 175.202 176.094 -0.758 0.000 1.187 318 V CA -1.015 60.932 62.300 -0.587 0.000 0.999 318 V CB 2.828 34.010 31.823 -1.067 0.000 1.049 318 V HN -0.271 nan 8.190 nan 0.000 0.431 319 V N 3.160 122.558 119.914 -0.860 0.000 2.409 319 V HA 0.543 4.663 4.120 -0.000 0.000 0.290 319 V C -0.987 174.763 176.094 -0.574 0.000 1.017 319 V CA -0.189 61.708 62.300 -0.671 0.000 0.841 319 V CB 1.201 32.640 31.823 -0.641 0.000 1.003 319 V HN 0.679 nan 8.190 nan 0.000 0.426 320 F N 3.083 122.903 119.950 -0.218 0.000 2.397 320 F HA 0.874 5.401 4.527 -0.000 0.000 0.331 320 F C 0.597 176.361 175.800 -0.059 0.000 1.090 320 F CA -0.167 57.749 58.000 -0.139 0.000 1.065 320 F CB 1.861 40.761 39.000 -0.167 0.000 1.184 320 F HN 0.595 nan 8.300 nan 0.000 0.499 321 A N 0.805 123.733 122.820 0.180 0.000 2.568 321 A HA 0.875 5.195 4.320 -0.000 0.000 0.291 321 A C -0.485 177.133 177.584 0.056 0.000 1.159 321 A CA -0.014 52.075 52.037 0.088 0.000 0.679 321 A CB 1.054 20.088 19.000 0.056 0.000 1.285 321 A HN 0.911 nan 8.150 nan 0.000 0.428 322 G N -2.164 106.600 108.800 -0.060 0.000 3.324 322 G HA2 0.479 4.439 3.960 -0.000 0.000 0.188 322 G HA3 0.479 4.439 3.960 -0.000 0.000 0.188 322 G C 0.502 175.331 174.900 -0.119 0.000 1.384 322 G CA 1.591 46.663 45.100 -0.046 0.000 0.841 322 G HN 2.013 nan 8.290 nan 0.000 0.758 323 H N -1.525 117.307 119.070 -0.397 0.000 4.988 323 H HA -0.226 4.330 4.556 -0.000 0.000 0.062 323 H C 0.644 175.922 175.328 -0.084 0.000 0.573 323 H CA 1.713 57.570 56.048 -0.318 0.000 0.989 323 H CB -1.305 28.120 29.762 -0.561 0.000 0.461 323 H HN 0.401 nan 8.280 nan 0.000 0.781 324 V N 2.641 122.508 119.914 -0.079 0.000 2.508 324 V HA 0.083 4.203 4.120 -0.000 0.000 0.281 324 V C 0.799 176.874 176.094 -0.032 0.000 1.041 324 V CA 0.635 62.847 62.300 -0.147 0.000 1.016 324 V CB 0.719 32.411 31.823 -0.219 0.000 0.984 324 V HN 0.514 nan 8.190 nan 0.000 0.478 325 H N 4.206 123.277 119.070 0.003 0.000 3.268 325 H HA 0.517 5.073 4.556 -0.000 0.000 0.213 325 H C 0.510 175.791 175.328 -0.078 0.000 1.858 325 H CA 0.250 56.316 56.048 0.029 0.000 1.386 325 H CB 0.154 29.964 29.762 0.080 0.000 1.734 325 H HN 0.832 nan 8.280 nan 0.000 0.612 326 A N 0.841 123.647 122.820 -0.023 0.000 2.457 326 A HA 0.351 4.671 4.320 -0.000 0.000 0.305 326 A C -2.277 175.320 177.584 0.021 0.000 1.110 326 A CA -0.795 51.204 52.037 -0.063 0.000 0.616 326 A CB 0.871 19.666 19.000 -0.343 0.000 1.371 326 A HN 0.285 nan 8.150 nan 0.000 0.525 327 Y N 0.628 120.878 120.300 -0.083 0.000 2.468 327 Y HA 0.735 5.285 4.550 -0.000 0.000 0.342 327 Y C -0.352 175.519 175.900 -0.048 0.000 1.021 327 Y CA -0.378 57.601 58.100 -0.203 0.000 1.079 327 Y CB 1.794 39.778 38.460 -0.794 0.000 1.226 327 Y HN 0.946 nan 8.280 nan 0.000 0.460 328 E N 4.739 124.396 120.200 -0.906 0.000 2.381 328 E HA 0.344 4.694 4.350 -0.000 0.000 0.286 328 E C -2.049 174.195 176.600 -0.593 0.000 0.960 328 E CA -0.831 55.227 56.400 -0.569 0.000 0.793 328 E CB 1.309 31.015 29.700 0.010 0.000 1.225 328 E HN 0.774 nan 8.360 nan 0.000 0.420 329 R N 2.804 123.076 120.500 -0.381 0.000 2.476 329 R HA 0.479 4.819 4.340 -0.000 0.000 0.305 329 R C -0.978 175.312 176.300 -0.016 0.000 0.965 329 R CA -0.366 55.640 56.100 -0.156 0.000 0.867 329 R CB 1.500 31.772 30.300 -0.048 0.000 1.176 329 R HN 0.622 nan 8.270 nan 0.000 0.447 330 S N 2.477 118.193 115.700 0.027 0.000 2.713 330 S HA 0.405 4.875 4.470 -0.000 0.000 0.283 330 S C -0.165 174.442 174.600 0.012 0.000 1.161 330 S CA -0.892 57.346 58.200 0.062 0.000 0.999 330 S CB 1.626 64.875 63.200 0.082 0.000 1.039 330 S HN 0.589 nan 8.310 nan 0.000 0.548 331 E N 0.594 120.800 120.200 0.010 0.000 2.314 331 E HA 0.234 4.583 4.350 -0.000 0.000 0.262 331 E C -0.261 176.317 176.600 -0.037 0.000 1.093 331 E CA -0.434 55.955 56.400 -0.018 0.000 0.908 331 E CB 0.548 30.248 29.700 -0.000 0.000 1.091 331 E HN 0.559 nan 8.360 nan 0.000 0.425 332 R N 0.933 121.409 120.500 -0.040 0.000 2.402 332 R HA 0.126 4.466 4.340 -0.000 0.000 0.331 332 R C 0.120 176.406 176.300 -0.024 0.000 1.040 332 R CA -0.031 56.053 56.100 -0.026 0.000 0.980 332 R CB -0.281 30.008 30.300 -0.019 0.000 0.967 332 R HN 0.235 nan 8.270 nan 0.000 0.440 333 V N -0.867 119.013 119.914 -0.057 0.000 3.160 333 V HA 0.828 4.948 4.120 -0.000 0.000 0.310 333 V C -0.501 175.565 176.094 -0.048 0.000 1.181 333 V CA -0.935 61.318 62.300 -0.079 0.000 1.047 333 V CB 2.350 34.080 31.823 -0.155 0.000 1.068 333 V HN 0.716 nan 8.190 nan 0.000 0.441 334 S N 0.392 116.097 115.700 0.008 0.000 2.570 334 S HA 0.669 5.139 4.470 -0.000 0.000 0.270 334 S C -0.976 173.675 174.600 0.085 0.000 1.149 334 S CA -0.415 57.838 58.200 0.089 0.000 0.837 334 S CB 1.936 65.193 63.200 0.095 0.000 1.124 334 S HN 1.308 nan 8.310 nan 0.000 0.465 335 N N 0.952 119.707 118.700 0.091 0.000 2.664 335 N HA 0.273 5.013 4.740 -0.000 0.000 0.287 335 N C -0.063 175.459 175.510 0.020 0.000 1.869 335 N CA -0.483 52.587 53.050 0.034 0.000 0.832 335 N CB 0.032 38.510 38.487 -0.015 0.000 1.293 335 N HN 0.801 nan 8.380 nan 0.000 0.498 336 I N -2.659 117.938 120.570 0.044 0.000 3.914 336 I HA 0.512 4.682 4.170 -0.000 0.000 0.333 336 I C 0.820 176.972 176.117 0.058 0.000 1.449 336 I CA -0.271 61.056 61.300 0.044 0.000 1.135 336 I CB 0.613 38.643 38.000 0.049 0.000 1.073 336 I HN 0.069 nan 8.210 nan 0.000 0.401 337 A N 0.118 122.981 122.820 0.071 0.000 2.348 337 A HA 0.181 4.501 4.320 -0.000 0.000 0.224 337 A C 0.479 178.132 177.584 0.114 0.000 1.227 337 A CA -0.240 51.840 52.037 0.072 0.000 0.885 337 A CB -0.268 18.766 19.000 0.057 0.000 0.933 337 A HN 0.509 nan 8.150 nan 0.000 0.506 338 Y N 1.532 121.817 120.300 -0.025 0.000 2.425 338 Y HA 0.330 4.880 4.550 -0.000 0.000 0.331 338 Y C 0.534 176.417 175.900 -0.029 0.000 1.157 338 Y CA 0.092 58.174 58.100 -0.031 0.000 1.372 338 Y CB 0.565 38.997 38.460 -0.047 0.000 1.253 338 Y HN 0.114 nan 8.280 nan 0.000 0.536 339 K N 7.591 127.714 120.400 -0.462 0.000 3.012 339 K HA 0.213 4.533 4.320 -0.000 0.000 0.207 339 K C 0.037 176.255 176.600 -0.637 0.000 1.130 339 K CA -0.011 55.999 56.287 -0.462 0.000 1.021 339 K CB 0.490 32.871 32.500 -0.197 0.000 0.736 339 K HN 0.682 nan 8.250 nan 0.000 0.448 340 I N -0.824 118.913 120.570 -1.388 0.000 4.407 340 I HA -0.432 3.738 4.170 -0.000 0.000 0.066 340 I C 1.626 177.599 176.117 -0.241 0.000 0.591 340 I CA 2.810 63.629 61.300 -0.801 0.000 1.050 340 I CB -2.220 35.557 38.000 -0.371 0.000 0.939 340 I HN 0.440 nan 8.210 nan 0.000 0.169 341 T N -1.505 112.945 114.554 -0.174 0.000 3.010 341 T HA 0.153 4.503 4.350 -0.000 0.000 0.257 341 T C 0.973 175.667 174.700 -0.010 0.000 1.020 341 T CA 0.507 62.579 62.100 -0.047 0.000 0.938 341 T CB -0.226 68.613 68.868 -0.049 0.000 1.049 341 T HN 0.493 nan 8.240 nan 0.000 0.522 342 N N 1.929 120.618 118.700 -0.018 0.000 2.461 342 N HA 0.167 4.907 4.740 -0.000 0.000 0.188 342 N C 1.696 177.246 175.510 0.067 0.000 1.134 342 N CA 0.648 53.708 53.050 0.017 0.000 0.878 342 N CB -0.785 37.702 38.487 -0.000 0.000 0.972 342 N HN 0.563 nan 8.380 nan 0.000 0.456 343 G N 0.361 109.235 108.800 0.123 0.000 2.180 343 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.263 343 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.263 343 G C -0.107 174.859 174.900 0.109 0.000 0.989 343 G CA 0.531 45.703 45.100 0.120 0.000 0.692 343 G HN 0.431 nan 8.290 nan 0.000 0.526 344 L N 0.964 122.276 121.223 0.148 0.000 2.466 344 L HA 0.318 4.658 4.340 -0.000 0.000 0.248 344 L C 1.394 178.334 176.870 0.115 0.000 1.240 344 L CA -0.149 54.756 54.840 0.108 0.000 1.180 344 L CB -0.010 42.105 42.059 0.092 0.000 1.413 344 L HN 0.503 nan 8.230 nan 0.000 0.406 345 C N -2.593 116.722 119.300 0.025 0.000 2.741 345 C HA 0.411 4.871 4.460 -0.000 0.000 0.267 345 C C 0.683 175.622 174.990 -0.085 0.000 1.549 345 C CA -0.545 58.404 59.018 -0.115 0.000 1.772 345 C CB -0.987 26.561 27.740 -0.320 0.000 2.962 345 C HN 0.483 nan 8.230 nan 0.000 0.514 346 T N 3.052 117.595 114.554 -0.017 0.000 2.807 346 T HA 0.504 4.854 4.350 -0.000 0.000 0.279 346 T C -2.798 171.922 174.700 0.034 0.000 0.993 346 T CA -0.595 61.513 62.100 0.013 0.000 0.970 346 T CB 1.551 70.438 68.868 0.032 0.000 0.950 346 T HN 0.077 nan 8.240 nan 0.000 0.441 347 P HA 0.229 nan 4.420 nan 0.000 0.264 347 P C -0.876 176.463 177.300 0.064 0.000 1.193 347 P CA -0.253 62.888 63.100 0.068 0.000 0.763 347 P CB 0.523 32.277 31.700 0.091 0.000 0.810 348 V N 3.819 123.758 119.914 0.042 0.000 2.864 348 V HA 0.335 4.455 4.120 -0.000 0.000 0.314 348 V C -0.319 175.789 176.094 0.023 0.000 1.073 348 V CA -1.148 61.172 62.300 0.035 0.000 0.956 348 V CB 1.896 33.738 31.823 0.031 0.000 1.023 348 V HN 0.381 nan 8.190 nan 0.000 0.435 349 K N 3.569 123.981 120.400 0.021 0.000 2.489 349 K HA 0.198 4.519 4.320 -0.000 0.000 0.278 349 K C -0.808 175.801 176.600 0.014 0.000 1.000 349 K CA 0.556 56.851 56.287 0.013 0.000 1.012 349 K CB 0.184 32.691 32.500 0.013 0.000 0.903 349 K HN 0.631 nan 8.250 nan 0.000 0.485 350 D N 2.232 122.640 120.400 0.014 0.000 2.470 350 D HA 0.045 4.685 4.640 -0.000 0.000 0.233 350 D C 0.253 176.566 176.300 0.022 0.000 1.372 350 D CA -0.310 53.702 54.000 0.021 0.000 0.994 350 D CB 1.172 41.993 40.800 0.035 0.000 1.377 350 D HN 0.309 nan 8.370 nan 0.000 0.586 351 Q N 0.980 120.790 119.800 0.017 0.000 2.291 351 Q HA -0.065 4.275 4.340 -0.000 0.000 0.205 351 Q C 1.431 177.448 176.000 0.028 0.000 0.970 351 Q CA 0.597 56.412 55.803 0.020 0.000 0.876 351 Q CB 0.080 28.826 28.738 0.012 0.000 0.935 351 Q HN 0.394 nan 8.270 nan 0.000 0.455 352 S N -0.402 115.314 115.700 0.027 0.000 2.561 352 S HA 0.178 4.648 4.470 -0.000 0.000 0.225 352 S C 0.634 175.269 174.600 0.057 0.000 0.977 352 S CA 0.207 58.427 58.200 0.033 0.000 0.926 352 S CB 0.091 63.304 63.200 0.023 0.000 0.769 352 S HN 0.324 nan 8.310 nan 0.000 0.533 353 A N 2.482 125.339 122.820 0.061 0.000 2.282 353 A HA 0.750 5.070 4.320 -0.000 0.000 0.319 353 A C -2.534 175.069 177.584 0.031 0.000 1.121 353 A CA -1.857 50.229 52.037 0.082 0.000 0.836 353 A CB 0.598 19.666 19.000 0.113 0.000 1.146 353 A HN 0.385 nan 8.150 nan 0.000 0.494 354 P HA 0.376 nan 4.420 nan 0.000 0.280 354 P C -0.735 176.410 177.300 -0.258 0.000 1.272 354 P CA -0.358 62.639 63.100 -0.172 0.000 0.819 354 P CB 1.069 32.555 31.700 -0.357 0.000 1.122 355 V N 1.662 121.461 119.914 -0.191 0.000 2.546 355 V HA 0.119 4.239 4.120 -0.000 0.000 0.284 355 V C -0.230 175.657 176.094 -0.345 0.000 1.050 355 V CA 0.009 62.219 62.300 -0.150 0.000 0.981 355 V CB -0.408 31.406 31.823 -0.015 0.000 0.990 355 V HN 0.370 nan 8.190 nan 0.000 0.474 356 Y N 5.056 125.270 120.300 -0.144 0.000 2.342 356 Y HA 0.622 5.172 4.550 -0.000 0.000 0.338 356 Y C 0.201 176.023 175.900 -0.130 0.000 0.965 356 Y CA -0.448 57.576 58.100 -0.128 0.000 1.159 356 Y CB 1.137 39.594 38.460 -0.005 0.000 1.157 356 Y HN 0.421 nan 8.280 nan 0.000 0.486 357 I N 2.911 123.431 120.570 -0.085 0.000 2.509 357 I HA 0.374 4.544 4.170 -0.000 0.000 0.293 357 I C -0.354 175.808 176.117 0.075 0.000 1.020 357 I CA -0.828 60.441 61.300 -0.050 0.000 1.088 357 I CB 2.312 40.241 38.000 -0.118 0.000 1.267 357 I HN 0.553 nan 8.210 nan 0.000 0.430 358 T N 5.215 119.799 114.554 0.050 0.000 2.772 358 T HA 0.525 4.875 4.350 -0.000 0.000 0.288 358 T C -0.100 174.700 174.700 0.167 0.000 0.994 358 T CA -0.612 61.541 62.100 0.089 0.000 0.951 358 T CB 0.799 69.681 68.868 0.024 0.000 0.933 358 T HN 0.444 nan 8.240 nan 0.000 0.447 359 I N 1.204 121.910 120.570 0.228 0.000 3.137 359 I HA 0.441 4.611 4.170 -0.000 0.000 0.343 359 I C 0.738 176.977 176.117 0.204 0.000 1.394 359 I CA -0.790 60.684 61.300 0.291 0.000 0.952 359 I CB -0.218 37.971 38.000 0.314 0.000 1.921 359 I HN 0.830 nan 8.210 nan 0.000 0.530 360 G N 2.212 111.120 108.800 0.179 0.000 3.496 360 G HA2 0.059 4.019 3.960 -0.000 0.000 0.273 360 G HA3 0.059 4.019 3.960 -0.000 0.000 0.273 360 G C 0.326 175.392 174.900 0.277 0.000 1.279 360 G CA -0.079 45.147 45.100 0.210 0.000 1.041 360 G HN 0.622 nan 8.290 nan 0.000 0.539 361 D N -0.472 120.099 120.400 0.284 0.000 2.525 361 D HA 0.229 4.869 4.640 -0.000 0.000 0.229 361 D C 1.642 178.175 176.300 0.388 0.000 1.202 361 D CA 0.025 54.230 54.000 0.341 0.000 0.828 361 D CB 0.467 41.488 40.800 0.369 0.000 1.008 361 D HN 0.098 nan 8.370 nan 0.000 0.493 362 A N 0.372 123.361 122.820 0.282 0.000 2.121 362 A HA 0.349 4.669 4.320 -0.000 0.000 0.218 362 A C 1.940 179.612 177.584 0.147 0.000 1.154 362 A CA 1.392 53.572 52.037 0.238 0.000 0.679 362 A CB -0.306 18.836 19.000 0.238 0.000 0.795 362 A HN 0.609 nan 8.150 nan 0.000 0.458 363 G N -1.040 107.819 108.800 0.099 0.000 2.705 363 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.193 363 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.193 363 G C 0.459 175.164 174.900 -0.325 0.000 1.015 363 G CA 0.414 45.358 45.100 -0.259 0.000 0.743 363 G HN 1.335 nan 8.290 nan 0.000 0.476 364 N N -0.044 118.461 118.700 -0.324 0.000 1.111 364 N HA -0.389 4.351 4.740 -0.000 0.000 0.131 364 N C 0.945 176.082 175.510 -0.622 0.000 0.608 364 N CA 2.889 55.473 53.050 -0.777 0.000 0.899 364 N CB -1.351 36.530 38.487 -1.010 0.000 1.303 364 N HN 1.517 nan 8.380 nan 0.000 0.543 365 Y N -1.434 118.513 120.300 -0.588 0.000 2.801 365 Y HA 0.670 5.220 4.550 -0.000 0.000 0.318 365 Y C 1.448 177.239 175.900 -0.182 0.000 1.073 365 Y CA -0.638 57.261 58.100 -0.336 0.000 1.360 365 Y CB 0.062 38.367 38.460 -0.259 0.000 1.220 365 Y HN 1.102 nan 8.280 nan 0.000 0.536 366 G N -0.238 108.359 108.800 -0.339 0.000 2.176 366 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 366 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 366 G C -0.365 174.538 174.900 0.006 0.000 0.979 366 G CA 0.065 45.060 45.100 -0.175 0.000 0.641 366 G HN 0.390 nan 8.290 nan 0.000 0.530 367 V N 1.855 121.631 119.914 -0.230 0.000 2.547 367 V HA 0.720 4.840 4.120 -0.000 0.000 0.299 367 V C 0.384 176.484 176.094 0.010 0.000 1.040 367 V CA -0.983 61.256 62.300 -0.103 0.000 0.913 367 V CB 1.935 33.605 31.823 -0.255 0.000 0.992 367 V HN 0.217 nan 8.190 nan 0.000 0.449 368 I N 2.308 122.870 120.570 -0.014 0.000 2.603 368 I HA 0.449 4.619 4.170 -0.000 0.000 0.300 368 I C -0.563 175.558 176.117 0.007 0.000 1.017 368 I CA -0.488 60.737 61.300 -0.125 0.000 1.098 368 I CB 2.223 39.987 38.000 -0.393 0.000 1.279 368 I HN 0.596 nan 8.210 nan 0.000 0.437 369 D N 4.360 124.797 120.400 0.063 0.000 2.428 369 D HA 0.270 4.910 4.640 -0.000 0.000 0.221 369 D C 0.627 177.024 176.300 0.161 0.000 1.123 369 D CA 0.053 54.113 54.000 0.100 0.000 0.869 369 D CB 1.439 42.310 40.800 0.118 0.000 1.032 369 D HN 0.349 nan 8.370 nan 0.000 0.506 370 S N 1.558 117.318 115.700 0.100 0.000 2.475 370 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 370 S C 0.713 175.343 174.600 0.051 0.000 1.042 370 S CA -0.240 58.012 58.200 0.087 0.000 0.935 370 S CB 0.119 63.332 63.200 0.022 0.000 0.801 370 S HN 0.417 nan 8.310 nan 0.000 0.509 371 N N 2.130 120.850 118.700 0.033 0.000 2.414 371 N HA 0.152 4.892 4.740 -0.000 0.000 0.268 371 N C -0.629 174.847 175.510 -0.057 0.000 1.286 371 N CA 0.889 53.926 53.050 -0.023 0.000 0.896 371 N CB -0.015 38.457 38.487 -0.025 0.000 1.093 371 N HN 0.348 nan 8.380 nan 0.000 0.480 372 M N 2.034 121.528 119.600 -0.176 0.000 2.602 372 M HA 0.462 4.942 4.480 -0.000 0.000 0.312 372 M C -0.319 175.810 176.300 -0.285 0.000 1.181 372 M CA -1.044 54.060 55.300 -0.327 0.000 0.910 372 M CB 1.914 34.232 32.600 -0.469 0.000 1.723 372 M HN 0.105 nan 8.290 nan 0.000 0.459 373 I N 2.390 122.754 120.570 -0.343 0.000 2.517 373 I HA 0.085 4.255 4.170 -0.000 0.000 0.285 373 I C -0.060 175.893 176.117 -0.274 0.000 1.106 373 I CA 0.336 61.425 61.300 -0.352 0.000 1.402 373 I CB 0.074 37.783 38.000 -0.485 0.000 1.399 373 I HN 0.663 nan 8.210 nan 0.000 0.535 374 Q N 8.041 127.711 119.800 -0.215 0.000 2.309 374 Q HA 0.575 4.915 4.340 -0.000 0.000 0.264 374 Q C -2.079 173.835 176.000 -0.143 0.000 1.008 374 Q CA -1.252 54.446 55.803 -0.174 0.000 0.853 374 Q CB 1.531 30.182 28.738 -0.144 0.000 1.314 374 Q HN 0.474 nan 8.270 nan 0.000 0.448 375 P HA 0.125 nan 4.420 nan 0.000 0.276 375 P C -1.046 176.147 177.300 -0.179 0.000 1.261 375 P CA -0.656 62.360 63.100 -0.139 0.000 0.800 375 P CB 0.664 32.298 31.700 -0.110 0.000 1.066 376 Q N 1.570 121.253 119.800 -0.195 0.000 2.239 376 Q HA 0.077 4.417 4.340 -0.000 0.000 0.286 376 Q C -1.679 174.166 176.000 -0.258 0.000 1.102 376 Q CA -1.256 54.400 55.803 -0.244 0.000 0.936 376 Q CB 0.112 28.711 28.738 -0.231 0.000 1.127 376 Q HN 0.267 nan 8.270 nan 0.000 0.380 377 P HA -0.054 nan 4.420 nan 0.000 0.270 377 P C -0.436 176.622 177.300 -0.403 0.000 1.223 377 P CA 0.062 62.908 63.100 -0.424 0.000 0.785 377 P CB 0.770 32.009 31.700 -0.769 0.000 0.923 378 E N 1.274 121.327 120.200 -0.245 0.000 2.110 378 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 378 E C 1.833 178.370 176.600 -0.106 0.000 0.988 378 E CA 1.739 58.062 56.400 -0.129 0.000 0.804 378 E CB -1.485 28.195 29.700 -0.034 0.000 0.745 378 E HN 0.666 nan 8.360 nan 0.000 0.458 379 Y N 0.171 120.456 120.300 -0.025 0.000 2.574 379 Y HA 0.127 4.677 4.550 -0.000 0.000 0.294 379 Y C 0.782 176.648 175.900 -0.056 0.000 1.142 379 Y CA 0.406 58.474 58.100 -0.054 0.000 1.314 379 Y CB -0.427 37.997 38.460 -0.060 0.000 0.991 379 Y HN -0.101 nan 8.280 nan 0.000 0.555 380 S N 0.714 116.251 115.700 -0.271 0.000 2.399 380 S HA 0.644 5.114 4.470 -0.000 0.000 0.301 380 S C 1.079 175.625 174.600 -0.089 0.000 1.093 380 S CA -0.151 57.962 58.200 -0.145 0.000 1.077 380 S CB 0.601 63.622 63.200 -0.298 0.000 0.980 380 S HN 0.600 nan 8.310 nan 0.000 0.494 381 A N 5.256 128.072 122.820 -0.007 0.000 1.843 381 A HA 0.305 4.625 4.320 -0.000 0.000 0.213 381 A C 0.329 177.962 177.584 0.081 0.000 1.202 381 A CA 0.639 52.697 52.037 0.034 0.000 0.607 381 A CB -0.210 18.828 19.000 0.063 0.000 0.847 381 A HN 0.777 nan 8.150 nan 0.000 0.445 382 F N -0.256 119.652 119.950 -0.069 0.000 2.556 382 F HA 0.635 5.162 4.527 -0.000 0.000 0.314 382 F C -0.715 174.987 175.800 -0.164 0.000 1.106 382 F CA -1.174 56.790 58.000 -0.061 0.000 0.911 382 F CB 1.683 40.704 39.000 0.035 0.000 1.190 382 F HN 0.307 nan 8.300 nan 0.000 0.448 383 R N 3.709 123.946 120.500 -0.439 0.000 2.515 383 R HA 0.622 4.962 4.340 -0.000 0.000 0.278 383 R C -1.893 174.269 176.300 -0.230 0.000 1.107 383 R CA -0.963 55.012 56.100 -0.207 0.000 0.945 383 R CB 1.998 32.170 30.300 -0.213 0.000 1.219 383 R HN 0.657 nan 8.270 nan 0.000 0.434 384 E N 2.213 122.475 120.200 0.103 0.000 2.335 384 E HA 0.466 4.816 4.350 -0.000 0.000 0.280 384 E C -1.314 175.484 176.600 0.330 0.000 0.918 384 E CA -0.934 55.587 56.400 0.202 0.000 0.765 384 E CB 2.166 32.108 29.700 0.403 0.000 1.218 384 E HN 0.796 nan 8.360 nan 0.000 0.425 385 A N 2.946 125.926 122.820 0.267 0.000 3.056 385 A HA 0.449 4.769 4.320 -0.000 0.000 0.274 385 A C -0.667 176.983 177.584 0.109 0.000 1.661 385 A CA -0.085 52.074 52.037 0.203 0.000 1.363 385 A CB -0.113 18.983 19.000 0.160 0.000 1.139 385 A HN 0.289 nan 8.150 nan 0.000 0.598 386 S N 0.087 115.930 115.700 0.239 0.000 2.548 386 S HA 0.681 5.151 4.470 -0.000 0.000 0.286 386 S C -0.644 174.070 174.600 0.190 0.000 1.098 386 S CA -0.488 57.803 58.200 0.152 0.000 0.930 386 S CB 0.740 64.123 63.200 0.304 0.000 1.070 386 S HN 0.399 nan 8.310 nan 0.000 0.480 387 F N 1.974 122.026 119.950 0.170 0.000 2.518 387 F HA 0.598 5.125 4.527 -0.000 0.000 0.359 387 F C 1.373 177.200 175.800 0.045 0.000 1.118 387 F CA 0.724 58.791 58.000 0.111 0.000 1.287 387 F CB 0.459 39.478 39.000 0.032 0.000 1.132 387 F HN 0.796 nan 8.300 nan 0.000 0.587 388 G N 1.128 110.103 108.800 0.292 0.000 2.323 388 G HA2 0.463 4.423 3.960 -0.000 0.000 0.291 388 G HA3 0.463 4.423 3.960 -0.000 0.000 0.291 388 G C -2.011 173.009 174.900 0.200 0.000 1.278 388 G CA -0.601 44.533 45.100 0.058 0.000 0.860 388 G HN 0.991 nan 8.290 nan 0.000 0.504 389 H N -2.210 116.882 119.070 0.036 0.000 2.966 389 H HA 0.841 5.397 4.556 -0.000 0.000 0.330 389 H C 0.076 175.474 175.328 0.116 0.000 1.292 389 H CA -0.353 55.759 56.048 0.106 0.000 1.127 389 H CB 1.394 31.182 29.762 0.044 0.000 1.863 389 H HN 1.259 nan 8.280 nan 0.000 0.543 390 G N 0.177 109.078 108.800 0.168 0.000 2.685 390 G HA2 0.617 4.577 3.960 -0.000 0.000 0.298 390 G HA3 0.617 4.577 3.960 -0.000 0.000 0.298 390 G C -1.267 173.701 174.900 0.115 0.000 1.277 390 G CA -1.161 43.971 45.100 0.054 0.000 0.986 390 G HN 0.496 nan 8.290 nan 0.000 0.487 391 M N 0.433 119.971 119.600 -0.104 0.000 2.277 391 M HA 0.323 4.803 4.480 -0.000 0.000 0.282 391 M C -2.050 174.329 176.300 0.132 0.000 1.074 391 M CA -0.585 54.746 55.300 0.052 0.000 0.954 391 M CB 2.084 34.688 32.600 0.007 0.000 1.672 391 M HN 0.482 nan 8.290 nan 0.000 0.471 392 F N 3.140 123.166 119.950 0.126 0.000 2.363 392 F HA 0.363 4.890 4.527 -0.000 0.000 0.366 392 F C -0.203 175.639 175.800 0.070 0.000 1.083 392 F CA -0.753 57.346 58.000 0.165 0.000 1.176 392 F CB 0.351 39.458 39.000 0.179 0.000 1.432 392 F HN 0.497 nan 8.300 nan 0.000 0.482 393 D N 5.787 126.050 120.400 -0.229 0.000 2.347 393 D HA 0.263 4.902 4.640 -0.000 0.000 0.235 393 D C -0.108 175.989 176.300 -0.339 0.000 1.149 393 D CA 0.016 53.891 54.000 -0.209 0.000 0.850 393 D CB 0.607 41.309 40.800 -0.163 0.000 1.061 393 D HN 0.401 nan 8.370 nan 0.000 0.487 394 I N 4.475 124.906 120.570 -0.232 0.000 2.428 394 I HA 0.146 4.316 4.170 -0.000 0.000 0.289 394 I C 1.336 177.446 176.117 -0.012 0.000 1.019 394 I CA -0.499 60.653 61.300 -0.247 0.000 1.351 394 I CB 1.257 39.157 38.000 -0.167 0.000 1.412 394 I HN 0.326 nan 8.210 nan 0.000 0.513 395 K N 3.794 124.263 120.400 0.114 0.000 2.446 395 K HA 0.296 4.616 4.320 -0.000 0.000 0.238 395 K C 0.364 177.111 176.600 0.244 0.000 1.193 395 K CA 0.161 56.563 56.287 0.192 0.000 0.782 395 K CB -0.120 32.545 32.500 0.275 0.000 1.506 395 K HN 0.497 nan 8.250 nan 0.000 0.417 396 N N 1.156 120.069 118.700 0.355 0.000 2.530 396 N HA 0.125 4.865 4.740 -0.000 0.000 0.283 396 N C 1.044 176.833 175.510 0.466 0.000 1.238 396 N CA -0.142 53.098 53.050 0.317 0.000 0.971 396 N CB 1.590 40.248 38.487 0.284 0.000 1.195 396 N HN 0.116 nan 8.380 nan 0.000 0.583 397 R N -1.054 119.559 120.500 0.188 0.000 2.276 397 R HA -0.013 4.327 4.340 -0.000 0.000 0.203 397 R C 1.232 177.534 176.300 0.005 0.000 1.017 397 R CA 1.396 57.482 56.100 -0.024 0.000 1.010 397 R CB -0.353 29.625 30.300 -0.538 0.000 0.900 397 R HN 0.533 nan 8.270 nan 0.000 0.469 398 T N -3.451 111.227 114.554 0.207 0.000 2.969 398 T HA 0.172 4.522 4.350 -0.000 0.000 0.250 398 T C 0.402 175.308 174.700 0.343 0.000 1.021 398 T CA -0.294 61.907 62.100 0.170 0.000 1.003 398 T CB 0.036 68.801 68.868 -0.171 0.000 1.040 398 T HN 0.193 nan 8.240 nan 0.000 0.492 399 H N 0.870 120.365 119.070 0.708 0.000 2.572 399 H HA 0.775 5.331 4.556 -0.000 0.000 0.359 399 H C -1.023 174.666 175.328 0.603 0.000 1.134 399 H CA -0.658 55.843 56.048 0.756 0.000 1.187 399 H CB 2.122 32.168 29.762 0.474 0.000 1.597 399 H HN 0.437 nan 8.280 nan 0.000 0.524 400 A N 2.727 125.844 122.820 0.495 0.000 2.488 400 A HA 0.256 4.576 4.320 -0.000 0.000 0.295 400 A C -1.612 175.812 177.584 -0.267 0.000 1.045 400 A CA -0.654 51.207 52.037 -0.293 0.000 0.703 400 A CB 1.669 19.838 19.000 -1.384 0.000 1.271 400 A HN 0.793 nan 8.150 nan 0.000 0.400 401 H N 2.550 121.191 119.070 -0.714 0.000 2.481 401 H HA 0.613 5.169 4.556 -0.000 0.000 0.333 401 H C -1.952 173.043 175.328 -0.555 0.000 1.066 401 H CA -0.422 55.048 56.048 -0.963 0.000 1.209 401 H CB 1.119 29.947 29.762 -1.556 0.000 1.445 401 H HN 0.584 nan 8.280 nan 0.000 0.488 402 F N 4.399 123.919 119.950 -0.718 0.000 2.443 402 F HA 0.408 4.935 4.527 -0.000 0.000 0.335 402 F C -0.802 174.795 175.800 -0.337 0.000 1.104 402 F CA -0.365 57.458 58.000 -0.295 0.000 1.013 402 F CB 1.299 40.372 39.000 0.121 0.000 1.136 402 F HN 0.490 nan 8.300 nan 0.000 0.470 403 S N 4.353 119.395 115.700 -1.097 0.000 2.569 403 S HA 0.582 5.052 4.470 -0.000 0.000 0.280 403 S C -1.894 172.166 174.600 -0.901 0.000 1.111 403 S CA -0.720 57.025 58.200 -0.758 0.000 0.887 403 S CB 1.547 64.573 63.200 -0.289 0.000 1.095 403 S HN 0.832 nan 8.310 nan 0.000 0.476 404 W N 3.407 124.260 121.300 -0.745 0.000 2.538 404 W HA 0.561 5.221 4.660 -0.000 0.000 0.322 404 W C -1.107 175.104 176.519 -0.515 0.000 1.028 404 W CA -0.721 56.200 57.345 -0.707 0.000 1.228 404 W CB 1.308 30.224 29.460 -0.908 0.000 1.356 404 W HN 0.846 nan 8.180 nan 0.000 0.452 405 N N 5.546 123.662 118.700 -0.972 0.000 2.400 405 N HA 0.439 5.178 4.740 -0.000 0.000 0.288 405 N C -0.714 174.186 175.510 -1.017 0.000 1.024 405 N CA -0.303 52.248 53.050 -0.832 0.000 0.894 405 N CB 1.306 39.473 38.487 -0.534 0.000 1.173 405 N HN 0.580 nan 8.380 nan 0.000 0.487 406 R N 2.273 122.286 120.500 -0.812 0.000 2.536 406 R HA 0.235 4.575 4.340 -0.000 0.000 0.279 406 R C 0.731 176.870 176.300 -0.268 0.000 1.001 406 R CA -0.705 55.012 56.100 -0.638 0.000 1.027 406 R CB 0.718 30.693 30.300 -0.542 0.000 1.096 406 R HN 0.573 nan 8.270 nan 0.000 0.502 407 N N 1.332 119.895 118.700 -0.229 0.000 2.244 407 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 407 N C 1.184 176.699 175.510 0.008 0.000 1.016 407 N CA 1.272 54.145 53.050 -0.295 0.000 0.866 407 N CB 0.155 38.538 38.487 -0.173 0.000 0.980 407 N HN 0.474 nan 8.380 nan 0.000 0.430 408 Q N 0.252 120.064 119.800 0.019 0.000 2.230 408 Q HA 0.033 4.373 4.340 -0.000 0.000 0.202 408 Q C -0.067 175.968 176.000 0.058 0.000 0.963 408 Q CA 0.756 56.591 55.803 0.053 0.000 0.866 408 Q CB 0.078 28.840 28.738 0.039 0.000 0.931 408 Q HN 0.352 nan 8.270 nan 0.000 0.452 409 D N -0.157 120.264 120.400 0.034 0.000 2.423 409 D HA 0.324 4.964 4.640 -0.000 0.000 0.255 409 D C 0.412 176.737 176.300 0.042 0.000 1.174 409 D CA -0.091 53.917 54.000 0.013 0.000 1.008 409 D CB 0.220 40.985 40.800 -0.058 0.000 1.101 409 D HN 0.156 nan 8.370 nan 0.000 0.516 410 G N -0.844 107.940 108.800 -0.027 0.000 2.636 410 G HA2 0.275 4.235 3.960 -0.000 0.000 0.246 410 G HA3 0.275 4.235 3.960 -0.000 0.000 0.246 410 G C 1.304 176.124 174.900 -0.133 0.000 1.216 410 G CA -0.304 44.744 45.100 -0.085 0.000 0.854 410 G HN 0.320 nan 8.290 nan 0.000 0.572 411 V N -1.811 117.960 119.914 -0.238 0.000 2.867 411 V HA 0.089 4.209 4.120 -0.000 0.000 0.260 411 V C 2.217 178.247 176.094 -0.107 0.000 1.099 411 V CA 2.129 64.294 62.300 -0.226 0.000 1.122 411 V CB -0.654 31.014 31.823 -0.259 0.000 0.708 411 V HN 0.837 nan 8.190 nan 0.000 0.490 412 A N -0.376 122.384 122.820 -0.101 0.000 2.348 412 A HA 0.527 4.847 4.320 -0.000 0.000 0.224 412 A C 0.862 178.397 177.584 -0.082 0.000 1.227 412 A CA 0.162 52.148 52.037 -0.085 0.000 0.885 412 A CB 0.023 18.977 19.000 -0.077 0.000 0.933 412 A HN 0.393 nan 8.150 nan 0.000 0.506 413 V N 1.703 121.566 119.914 -0.086 0.000 2.530 413 V HA 0.152 4.272 4.120 -0.000 0.000 0.282 413 V C -0.159 175.858 176.094 -0.130 0.000 1.048 413 V CA -0.148 62.101 62.300 -0.086 0.000 0.997 413 V CB 0.904 32.682 31.823 -0.074 0.000 0.987 413 V HN 0.480 nan 8.190 nan 0.000 0.477 414 E N 3.372 123.506 120.200 -0.110 0.000 2.256 414 E HA 0.433 4.783 4.350 -0.000 0.000 0.243 414 E C 0.781 177.317 176.600 -0.106 0.000 0.925 414 E CA -0.343 55.970 56.400 -0.144 0.000 0.748 414 E CB 1.467 31.110 29.700 -0.095 0.000 1.206 414 E HN 0.790 nan 8.360 nan 0.000 0.428 415 A N 2.961 125.686 122.820 -0.158 0.000 2.076 415 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 415 A C 0.686 178.287 177.584 0.029 0.000 1.160 415 A CA 1.397 53.423 52.037 -0.019 0.000 0.653 415 A CB -0.014 18.950 19.000 -0.059 0.000 0.801 415 A HN 0.543 nan 8.150 nan 0.000 0.455 416 D N -1.993 118.384 120.400 -0.037 0.000 2.837 416 D HA 0.526 5.166 4.640 -0.000 0.000 0.220 416 D C -1.188 175.053 176.300 -0.098 0.000 1.236 416 D CA 0.410 54.305 54.000 -0.175 0.000 0.838 416 D CB 1.654 42.160 40.800 -0.490 0.000 1.647 416 D HN 0.201 nan 8.370 nan 0.000 0.486 417 S N 0.761 116.419 115.700 -0.071 0.000 2.542 417 S HA 0.769 5.239 4.470 -0.000 0.000 0.276 417 S C -1.639 172.896 174.600 -0.109 0.000 1.148 417 S CA -0.736 57.377 58.200 -0.145 0.000 0.886 417 S CB 1.318 64.454 63.200 -0.107 0.000 1.109 417 S HN 0.401 nan 8.310 nan 0.000 0.458 418 V N 1.268 121.055 119.914 -0.212 0.000 2.969 418 V HA 0.525 4.645 4.120 -0.000 0.000 0.304 418 V C -1.551 174.406 176.094 -0.228 0.000 1.192 418 V CA -0.738 61.495 62.300 -0.112 0.000 0.962 418 V CB 1.976 33.789 31.823 -0.016 0.000 1.045 418 V HN 0.999 nan 8.190 nan 0.000 0.428 419 W N 2.710 123.940 121.300 -0.117 0.000 2.351 419 W HA 0.660 5.320 4.660 -0.000 0.000 0.311 419 W C -0.431 175.888 176.519 -0.333 0.000 1.168 419 W CA -0.121 57.160 57.345 -0.107 0.000 1.200 419 W CB 0.974 30.400 29.460 -0.057 0.000 1.221 419 W HN 0.365 nan 8.180 nan 0.000 0.519 420 F N 3.757 123.706 119.950 -0.002 0.000 2.408 420 F HA 0.381 4.908 4.527 0.000 0.000 0.344 420 F C -0.320 175.634 175.800 0.258 0.000 1.112 420 F CA -0.716 57.327 58.000 0.071 0.000 1.096 420 F CB 0.423 39.570 39.000 0.245 0.000 1.129 420 F HN -0.015 nan 8.300 nan 0.000 0.486 421 F N 2.820 123.088 119.950 0.529 0.000 2.388 421 F HA 0.224 4.751 4.527 -0.000 0.000 0.358 421 F C 0.624 176.672 175.800 0.412 0.000 1.122 421 F CA -1.602 56.663 58.000 0.441 0.000 1.056 421 F CB 0.430 39.621 39.000 0.319 0.000 1.155 421 F HN 0.387 nan 8.300 nan 0.000 0.461 422 N N 3.451 122.449 118.700 0.497 0.000 2.301 422 N HA -0.109 4.631 4.740 -0.000 0.000 0.267 422 N C 1.210 176.823 175.510 0.171 0.000 1.304 422 N CA 0.085 53.169 53.050 0.056 0.000 0.851 422 N CB 0.626 38.921 38.487 -0.321 0.000 1.070 422 N HN 0.493 nan 8.380 nan 0.000 0.483 423 R N 2.202 122.791 120.500 0.148 0.000 2.241 423 R HA -0.160 4.180 4.340 -0.000 0.000 0.224 423 R C 1.207 177.536 176.300 0.049 0.000 1.101 423 R CA 1.088 57.252 56.100 0.108 0.000 0.995 423 R CB -0.675 29.686 30.300 0.102 0.000 0.870 423 R HN 0.715 nan 8.270 nan 0.000 0.463 424 H N -1.815 117.218 119.070 -0.062 0.000 2.439 424 H HA 0.011 4.567 4.556 -0.000 0.000 0.299 424 H C 1.233 176.378 175.328 -0.306 0.000 1.033 424 H CA 1.045 56.971 56.048 -0.203 0.000 1.348 424 H CB 0.052 29.662 29.762 -0.254 0.000 1.449 424 H HN 0.060 nan 8.280 nan 0.000 0.544 425 W N -1.309 119.976 121.300 -0.025 0.000 2.704 425 W HA 0.164 4.824 4.660 -0.000 0.000 0.266 425 W C 0.101 176.680 176.519 0.100 0.000 1.266 425 W CA 0.041 57.379 57.345 -0.012 0.000 1.377 425 W CB 0.465 29.935 29.460 0.018 0.000 1.082 425 W HN 0.088 nan 8.180 nan 0.000 0.608 426 Y N 0.876 121.239 120.300 0.106 0.000 2.470 426 Y HA 0.380 4.930 4.550 -0.000 0.000 0.352 426 Y C -2.583 173.326 175.900 0.014 0.000 0.967 426 Y CA -3.702 54.413 58.100 0.025 0.000 1.121 426 Y CB 0.261 38.713 38.460 -0.014 0.000 1.149 426 Y HN -0.270 nan 8.280 nan 0.000 0.641 427 P HA 0.024 nan 4.420 nan 0.000 0.252 427 P C -0.940 176.261 177.300 -0.166 0.000 1.635 427 P CA 0.751 63.803 63.100 -0.081 0.000 1.206 427 P CB -0.264 31.373 31.700 -0.106 0.000 1.911 428 V N -0.814 119.011 119.914 -0.147 0.000 2.841 428 V HA 0.508 4.628 4.120 -0.000 0.000 0.310 428 V C -0.234 175.905 176.094 0.075 0.000 1.090 428 V CA -1.426 60.765 62.300 -0.182 0.000 0.930 428 V CB 2.211 33.705 31.823 -0.550 0.000 1.014 428 V HN 0.002 nan 8.190 nan 0.000 0.425 429 D N 3.218 123.652 120.400 0.057 0.000 2.531 429 D HA 0.103 4.743 4.640 -0.000 0.000 0.239 429 D C 0.177 176.631 176.300 0.258 0.000 1.144 429 D CA 0.827 54.897 54.000 0.116 0.000 0.869 429 D CB 1.109 41.947 40.800 0.062 0.000 1.160 429 D HN 0.952 nan 8.370 nan 0.000 0.484 430 D N 0.581 121.098 120.400 0.195 0.000 2.650 430 D HA 0.092 4.732 4.640 -0.000 0.000 0.265 430 D C -0.063 176.230 176.300 -0.011 0.000 1.339 430 D CA -0.520 53.552 54.000 0.120 0.000 0.816 430 D CB -0.418 40.290 40.800 -0.153 0.000 1.091 430 D HN 0.037 nan 8.370 nan 0.000 0.483 431 S N 0.374 116.090 115.700 0.027 0.000 2.587 431 S HA 0.453 4.923 4.470 -0.000 0.000 0.260 431 S C 0.780 175.397 174.600 0.028 0.000 1.353 431 S CA 0.056 58.260 58.200 0.006 0.000 0.995 431 S CB 0.751 63.965 63.200 0.023 0.000 0.912 431 S HN 0.595 nan 8.310 nan 0.000 0.568 432 T N 0.000 114.572 114.554 0.031 0.000 3.816 432 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 432 T CA 0.000 62.135 62.100 0.059 0.000 1.349 432 T CB 0.000 68.910 68.868 0.070 0.000 0.612 432 T HN 0.000 nan 8.240 nan 0.000 0.658