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 1ogb_1_A DATA FIRST_RESID 2 DATA SEQUENCE STRKAVIGYY FIPTNQINNY TETDTSVVPF PVSNITPAKA KQLTHINFSF DATA SEQUENCE LDINSNLECA WDPATNDAKA RDVVNRLTAL KAHNPSLRIM FSIGGWYYSN DATA SEQUENCE DLGVSHANYV NAVKTPASRA KFAQSCVRIM KDYGFDGVDI NWEYPQAAEV DATA SEQUENCE DGFIAALQEI RTLLNQQTIT DGRQALPYQL TIAGAGGAFF LSRYYSKLAQ DATA SEQUENCE IVAPLDYINL MTYDLAGPWE KVTNHQAALF GDAAGPTFYN ALREANLGWS DATA SEQUENCE WEELTRAFPS PFSLTVDAAV QQHLMMEGVP SAKIVMGVPF YGRAFKGVSG DATA SEQUENCE GNGGQYSSHS TPGEDPYPST DYWLVGCEEC VRDKDPRIAS YRQLEQMLQG DATA SEQUENCE NYGYQRLWND KTKTPYLYHA QNGLFVTYDD AESFKYKAKY IKQQQLGGVM DATA SEQUENCE FWHLGQDNRN GDLLAALDRY FNAADYDDSQ LDMGTGLRYT GVGPGNLPIM DATA SEQUENCE TAPAYVPGTT YAQGALVSYQ GYVWQTKWGY ITSAPGSDSA WLKVGRVA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.615 174.600 0.025 0.000 1.055 2 S CA 0.000 58.218 58.200 0.030 0.000 1.107 2 S CB 0.000 63.219 63.200 0.032 0.000 0.593 3 T N 3.720 118.285 114.554 0.019 0.000 2.934 3 T HA 0.181 4.531 4.350 -0.000 0.000 0.306 3 T C 0.310 175.015 174.700 0.009 0.000 1.042 3 T CA 0.185 62.297 62.100 0.020 0.000 1.145 3 T CB 0.376 69.259 68.868 0.025 0.000 0.982 3 T HN 0.526 nan 8.240 nan 0.000 0.544 4 R N 2.731 123.241 120.500 0.017 0.000 2.570 4 R HA 0.029 4.369 4.340 -0.000 0.000 0.277 4 R C 0.009 176.279 176.300 -0.051 0.000 1.039 4 R CA -0.245 55.856 56.100 0.001 0.000 1.065 4 R CB 0.350 30.668 30.300 0.030 0.000 0.964 4 R HN 0.371 nan 8.270 nan 0.000 0.428 5 K N 2.570 122.863 120.400 -0.179 0.000 2.298 5 K HA 0.138 4.458 4.320 -0.000 0.000 0.280 5 K C -0.246 176.224 176.600 -0.216 0.000 1.032 5 K CA -0.053 56.020 56.287 -0.357 0.000 0.958 5 K CB 1.387 33.254 32.500 -1.056 0.000 0.978 5 K HN 0.716 nan 8.250 nan 0.000 0.472 6 A N 2.226 124.932 122.820 -0.190 0.000 2.462 6 A HA 0.287 4.607 4.320 -0.000 0.000 0.243 6 A C -0.215 177.324 177.584 -0.074 0.000 1.076 6 A CA -0.401 51.554 52.037 -0.137 0.000 0.773 6 A CB 0.352 19.058 19.000 -0.490 0.000 1.010 6 A HN 0.371 nan 8.150 nan 0.000 0.493 7 V N 4.522 124.473 119.914 0.061 0.000 2.357 7 V HA 0.276 4.395 4.120 -0.000 0.000 0.281 7 V C -0.489 175.643 176.094 0.062 0.000 1.015 7 V CA 0.036 62.426 62.300 0.150 0.000 0.827 7 V CB 0.782 32.762 31.823 0.263 0.000 1.018 7 V HN 0.707 nan 8.190 nan 0.000 0.432 8 I N 4.406 124.911 120.570 -0.110 0.000 2.359 8 I HA 0.556 4.726 4.170 -0.000 0.000 0.284 8 I C 0.831 176.554 176.117 -0.657 0.000 1.018 8 I CA -0.198 60.931 61.300 -0.285 0.000 1.173 8 I CB 1.556 39.339 38.000 -0.361 0.000 1.326 8 I HN 0.646 nan 8.210 nan 0.000 0.462 9 G N 5.329 113.665 108.800 -0.774 0.000 2.368 9 G HA2 0.472 4.432 3.960 -0.000 0.000 0.320 9 G HA3 0.472 4.432 3.960 -0.000 0.000 0.320 9 G C -1.050 173.507 174.900 -0.573 0.000 1.158 9 G CA -0.302 43.974 45.100 -1.374 0.000 0.912 9 G HN 0.332 nan 8.290 nan 0.000 0.456 10 Y N 0.732 120.737 120.300 -0.492 0.000 2.411 10 Y HA 0.267 4.817 4.550 -0.000 0.000 0.333 10 Y C -0.148 175.637 175.900 -0.193 0.000 1.186 10 Y CA 0.374 58.332 58.100 -0.237 0.000 1.381 10 Y CB 1.141 39.491 38.460 -0.183 0.000 1.273 10 Y HN 0.529 nan 8.280 nan 0.000 0.546 11 Y N 5.511 125.761 120.300 -0.082 0.000 2.376 11 Y HA 0.368 4.918 4.550 -0.000 0.000 0.326 11 Y C -1.749 174.001 175.900 -0.251 0.000 0.970 11 Y CA -1.699 56.371 58.100 -0.050 0.000 1.248 11 Y CB 0.297 38.827 38.460 0.117 0.000 1.117 11 Y HN 0.493 nan 8.280 nan 0.000 0.476 12 F N 8.382 127.724 119.950 -1.012 0.000 2.436 12 F HA 0.668 5.195 4.527 -0.000 0.000 0.340 12 F C -1.517 173.802 175.800 -0.803 0.000 1.113 12 F CA -1.514 55.904 58.000 -0.969 0.000 1.022 12 F CB 0.855 39.120 39.000 -1.226 0.000 1.128 12 F HN 0.465 nan 8.300 nan 0.000 0.466 13 I N 9.277 129.023 120.570 -1.374 0.000 2.512 13 I HA 0.441 4.611 4.170 -0.000 0.000 0.287 13 I C -2.582 172.986 176.117 -0.916 0.000 1.069 13 I CA -2.492 58.251 61.300 -0.929 0.000 1.056 13 I CB 2.175 40.053 38.000 -0.205 0.000 1.229 13 I HN 0.421 nan 8.210 nan 0.000 0.429 14 P HA 0.163 nan 4.420 nan 0.000 0.274 14 P C 0.479 177.742 177.300 -0.061 0.000 1.231 14 P CA -0.098 62.788 63.100 -0.358 0.000 0.790 14 P CB 0.889 32.493 31.700 -0.159 0.000 0.951 15 T N 0.956 115.551 114.554 0.070 0.000 2.685 15 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 15 T C 1.642 176.401 174.700 0.099 0.000 1.034 15 T CA 2.140 64.323 62.100 0.138 0.000 1.149 15 T CB -0.862 68.113 68.868 0.179 0.000 0.860 15 T HN 0.643 nan 8.240 nan 0.000 0.449 16 N N 1.474 120.215 118.700 0.069 0.000 2.289 16 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 16 N C 1.694 177.242 175.510 0.064 0.000 1.016 16 N CA 1.233 54.319 53.050 0.060 0.000 0.872 16 N CB -0.447 38.066 38.487 0.044 0.000 0.973 16 N HN 0.503 nan 8.380 nan 0.000 0.433 17 Q N 0.082 119.917 119.800 0.059 0.000 2.187 17 Q HA 0.179 4.519 4.340 -0.000 0.000 0.199 17 Q C 2.232 178.343 176.000 0.187 0.000 0.957 17 Q CA 0.619 56.477 55.803 0.091 0.000 0.857 17 Q CB 0.124 28.893 28.738 0.052 0.000 0.929 17 Q HN 0.417 nan 8.270 nan 0.000 0.453 18 I N 1.245 121.920 120.570 0.175 0.000 2.252 18 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 18 I C 1.439 177.644 176.117 0.146 0.000 1.102 18 I CA 0.748 62.164 61.300 0.192 0.000 1.385 18 I CB -0.196 37.905 38.000 0.169 0.000 1.064 18 I HN 0.191 nan 8.210 nan 0.000 0.414 19 N N 1.145 119.910 118.700 0.109 0.000 2.453 19 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 19 N C 0.492 176.052 175.510 0.083 0.000 1.041 19 N CA 1.010 54.107 53.050 0.077 0.000 0.900 19 N CB -0.375 38.149 38.487 0.062 0.000 0.961 19 N HN 0.442 nan 8.380 nan 0.000 0.443 20 N N -0.908 117.853 118.700 0.103 0.000 2.351 20 N HA 0.045 4.785 4.740 -0.000 0.000 0.254 20 N C -0.891 174.675 175.510 0.094 0.000 1.241 20 N CA -0.356 52.741 53.050 0.078 0.000 0.883 20 N CB 0.306 38.820 38.487 0.045 0.000 1.202 20 N HN 0.125 nan 8.380 nan 0.000 0.512 21 Y N 1.847 122.162 120.300 0.026 0.000 2.810 21 Y HA 0.083 4.633 4.550 -0.000 0.000 0.332 21 Y C 0.513 176.426 175.900 0.022 0.000 1.243 21 Y CA 0.653 58.774 58.100 0.034 0.000 1.537 21 Y CB 0.376 38.862 38.460 0.043 0.000 1.265 21 Y HN -0.048 nan 8.280 nan 0.000 0.572 22 T N 4.857 119.030 114.554 -0.634 0.000 2.889 22 T HA 0.302 4.652 4.350 -0.000 0.000 0.315 22 T C -0.400 173.937 174.700 -0.605 0.000 1.291 22 T CA -0.715 61.121 62.100 -0.441 0.000 1.028 22 T CB 1.239 69.990 68.868 -0.194 0.000 1.235 22 T HN 0.750 nan 8.240 nan 0.000 0.491 23 E N 1.569 121.558 120.200 -0.352 0.000 2.501 23 E HA 0.145 4.495 4.350 -0.000 0.000 0.200 23 E C 0.461 176.975 176.600 -0.143 0.000 1.016 23 E CA 0.047 56.297 56.400 -0.250 0.000 0.921 23 E CB 0.600 30.225 29.700 -0.124 0.000 1.034 23 E HN 0.739 nan 8.360 nan 0.000 0.468 24 T N -1.969 112.508 114.554 -0.128 0.000 3.288 24 T HA 0.152 4.502 4.350 -0.000 0.000 0.293 24 T C -0.134 174.525 174.700 -0.068 0.000 1.008 24 T CA -0.489 61.564 62.100 -0.079 0.000 0.929 24 T CB 0.326 69.161 68.868 -0.055 0.000 1.152 24 T HN -0.157 nan 8.240 nan 0.000 0.517 25 D N 1.746 122.097 120.400 -0.082 0.000 2.337 25 D HA 0.162 4.802 4.640 -0.000 0.000 0.238 25 D C 1.229 177.497 176.300 -0.053 0.000 1.331 25 D CA -0.117 53.848 54.000 -0.058 0.000 0.967 25 D CB 1.387 42.155 40.800 -0.052 0.000 1.382 25 D HN 0.160 nan 8.370 nan 0.000 0.549 26 T N -1.023 113.510 114.554 -0.035 0.000 3.025 26 T HA -0.157 4.193 4.350 -0.000 0.000 0.270 26 T C 1.702 176.396 174.700 -0.010 0.000 1.126 26 T CA 1.364 63.455 62.100 -0.016 0.000 1.105 26 T CB -0.117 68.753 68.868 0.002 0.000 0.884 26 T HN 0.219 nan 8.240 nan 0.000 0.522 27 S N 0.313 116.003 115.700 -0.016 0.000 2.489 27 S HA 0.050 4.520 4.470 -0.000 0.000 0.228 27 S C 1.768 176.360 174.600 -0.013 0.000 0.995 27 S CA 0.449 58.641 58.200 -0.013 0.000 0.934 27 S CB -0.419 62.773 63.200 -0.013 0.000 0.771 27 S HN 0.423 nan 8.310 nan 0.000 0.522 28 V N 0.319 120.220 119.914 -0.021 0.000 2.627 28 V HA 0.309 4.429 4.120 -0.000 0.000 0.239 28 V C 0.527 176.610 176.094 -0.019 0.000 1.077 28 V CA 0.395 62.683 62.300 -0.021 0.000 1.103 28 V CB 0.312 32.115 31.823 -0.033 0.000 0.802 28 V HN 0.392 nan 8.190 nan 0.000 0.482 29 V N 1.919 121.808 119.914 -0.042 0.000 2.357 29 V HA 0.305 4.425 4.120 -0.000 0.000 0.281 29 V C -1.859 174.238 176.094 0.005 0.000 1.015 29 V CA -0.971 61.314 62.300 -0.025 0.000 0.827 29 V CB 1.490 33.238 31.823 -0.124 0.000 1.018 29 V HN 0.290 nan 8.190 nan 0.000 0.432 30 P HA -0.101 nan 4.420 nan 0.000 0.216 30 P C 0.222 177.643 177.300 0.201 0.000 1.150 30 P CA 1.297 64.459 63.100 0.103 0.000 0.837 30 P CB 0.189 31.953 31.700 0.108 0.000 0.786 31 F N 0.534 120.521 119.950 0.061 0.000 2.769 31 F HA 0.399 4.926 4.527 -0.000 0.000 0.358 31 F C -2.639 173.310 175.800 0.248 0.000 1.285 31 F CA -2.920 55.159 58.000 0.132 0.000 1.199 31 F CB 0.837 39.917 39.000 0.133 0.000 1.558 31 F HN -0.185 nan 8.300 nan 0.000 0.583 32 P HA 0.075 nan 4.420 nan 0.000 0.274 32 P C 1.030 178.327 177.300 -0.004 0.000 1.256 32 P CA -0.115 63.037 63.100 0.087 0.000 0.795 32 P CB 1.775 33.396 31.700 -0.131 0.000 1.038 33 V N 0.704 120.730 119.914 0.187 0.000 2.469 33 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 33 V C 2.625 178.681 176.094 -0.063 0.000 1.064 33 V CA 2.704 64.995 62.300 -0.017 0.000 1.066 33 V CB -1.761 30.042 31.823 -0.032 0.000 0.667 33 V HN 0.730 nan 8.190 nan 0.000 0.461 34 S N -0.009 115.671 115.700 -0.033 0.000 2.493 34 S HA -0.211 4.259 4.470 -0.000 0.000 0.243 34 S C 1.561 176.096 174.600 -0.110 0.000 0.991 34 S CA 1.567 59.737 58.200 -0.051 0.000 0.957 34 S CB -0.887 62.293 63.200 -0.033 0.000 0.756 34 S HN 0.745 nan 8.310 nan 0.000 0.521 35 N N 0.861 119.410 118.700 -0.250 0.000 2.459 35 N HA 0.125 4.865 4.740 -0.000 0.000 0.181 35 N C -0.098 175.353 175.510 -0.098 0.000 1.046 35 N CA 0.588 53.467 53.050 -0.284 0.000 0.904 35 N CB -0.075 37.962 38.487 -0.751 0.000 0.964 35 N HN 0.492 nan 8.380 nan 0.000 0.444 36 I N 2.504 123.042 120.570 -0.054 0.000 2.241 36 I HA 0.013 4.183 4.170 -0.000 0.000 0.294 36 I C 0.805 176.945 176.117 0.038 0.000 1.145 36 I CA -0.396 60.957 61.300 0.088 0.000 1.261 36 I CB 0.026 38.107 38.000 0.134 0.000 1.475 36 I HN -0.007 nan 8.210 nan 0.000 0.533 37 T N 2.356 116.922 114.554 0.021 0.000 2.748 37 T HA 0.167 4.517 4.350 -0.000 0.000 0.304 37 T C -1.656 172.997 174.700 -0.077 0.000 1.041 37 T CA -1.303 60.776 62.100 -0.036 0.000 1.033 37 T CB 0.777 69.629 68.868 -0.027 0.000 0.995 37 T HN 0.181 nan 8.240 nan 0.000 0.536 38 P HA -0.027 nan 4.420 nan 0.000 0.216 38 P C 1.652 178.884 177.300 -0.113 0.000 1.150 38 P CA 1.495 64.371 63.100 -0.373 0.000 0.837 38 P CB -0.324 30.963 31.700 -0.689 0.000 0.786 39 A N -0.167 122.612 122.820 -0.069 0.000 1.930 39 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 39 A C 2.051 179.653 177.584 0.031 0.000 1.175 39 A CA 1.639 53.670 52.037 -0.010 0.000 0.627 39 A CB -0.914 18.082 19.000 -0.007 0.000 0.815 39 A HN 0.161 nan 8.150 nan 0.000 0.443 40 K N -0.297 120.133 120.400 0.049 0.000 2.103 40 K HA 0.055 4.375 4.320 -0.000 0.000 0.204 40 K C 2.252 178.926 176.600 0.123 0.000 1.052 40 K CA 0.913 57.261 56.287 0.103 0.000 0.945 40 K CB -0.273 32.313 32.500 0.144 0.000 0.722 40 K HN 0.413 nan 8.250 nan 0.000 0.443 41 A N 1.936 124.817 122.820 0.102 0.000 1.972 41 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 41 A C 1.810 179.463 177.584 0.114 0.000 1.169 41 A CA 1.469 53.580 52.037 0.123 0.000 0.635 41 A CB -0.243 18.845 19.000 0.147 0.000 0.810 41 A HN 0.180 nan 8.150 nan 0.000 0.446 42 K N -0.621 119.836 120.400 0.095 0.000 2.288 42 K HA -0.067 4.253 4.320 -0.000 0.000 0.201 42 K C 1.896 178.549 176.600 0.090 0.000 1.048 42 K CA 1.140 57.479 56.287 0.087 0.000 0.956 42 K CB -0.051 32.490 32.500 0.069 0.000 0.746 42 K HN 0.606 nan 8.250 nan 0.000 0.461 43 Q N 0.096 119.957 119.800 0.102 0.000 2.424 43 Q HA 0.095 4.435 4.340 -0.000 0.000 0.204 43 Q C -0.128 175.965 176.000 0.157 0.000 0.933 43 Q CA 0.232 56.104 55.803 0.115 0.000 0.929 43 Q CB 0.289 29.088 28.738 0.103 0.000 1.037 43 Q HN 0.191 nan 8.270 nan 0.000 0.511 44 L N -0.225 121.092 121.223 0.157 0.000 2.344 44 L HA 0.236 4.576 4.340 -0.000 0.000 0.272 44 L C 1.202 178.144 176.870 0.119 0.000 1.035 44 L CA -0.236 54.705 54.840 0.167 0.000 0.807 44 L CB 1.533 43.693 42.059 0.168 0.000 1.237 44 L HN 0.036 nan 8.230 nan 0.000 0.442 45 T N -3.527 111.106 114.554 0.132 0.000 3.000 45 T HA 0.235 4.585 4.350 -0.000 0.000 0.248 45 T C 0.259 174.917 174.700 -0.070 0.000 1.034 45 T CA 0.166 62.304 62.100 0.064 0.000 1.060 45 T CB 0.043 69.004 68.868 0.155 0.000 0.983 45 T HN 0.539 nan 8.240 nan 0.000 0.482 46 H N -0.603 118.465 119.070 -0.004 0.000 2.996 46 H HA 0.683 5.239 4.556 -0.000 0.000 0.368 46 H C -1.412 173.881 175.328 -0.057 0.000 1.185 46 H CA -0.898 55.138 56.048 -0.020 0.000 1.160 46 H CB 1.662 31.386 29.762 -0.064 0.000 1.820 46 H HN 0.134 nan 8.280 nan 0.000 0.547 47 I N 2.188 122.822 120.570 0.107 0.000 2.418 47 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 47 I C -0.605 175.532 176.117 0.034 0.000 1.008 47 I CA -0.799 60.534 61.300 0.054 0.000 1.104 47 I CB 1.295 39.374 38.000 0.131 0.000 1.264 47 I HN 0.484 nan 8.210 nan 0.000 0.438 48 N N 6.570 125.175 118.700 -0.157 0.000 2.558 48 N HA 0.188 4.928 4.740 -0.000 0.000 0.233 48 N C -0.611 174.865 175.510 -0.056 0.000 1.038 48 N CA -0.279 52.624 53.050 -0.245 0.000 0.934 48 N CB 0.527 38.501 38.487 -0.855 0.000 1.175 48 N HN 0.386 nan 8.380 nan 0.000 0.512 49 F N 2.507 122.484 119.950 0.045 0.000 2.538 49 F HA 0.187 4.714 4.527 -0.000 0.000 0.371 49 F C 0.434 176.261 175.800 0.046 0.000 1.087 49 F CA -0.217 57.882 58.000 0.166 0.000 1.250 49 F CB 0.358 39.541 39.000 0.306 0.000 1.110 49 F HN 0.346 nan 8.300 nan 0.000 0.570 50 S N 5.242 120.397 115.700 -0.909 0.000 2.546 50 S HA 0.761 5.231 4.470 -0.000 0.000 0.274 50 S C -1.342 172.959 174.600 -0.499 0.000 1.121 50 S CA -0.832 56.961 58.200 -0.678 0.000 0.887 50 S CB 1.582 64.195 63.200 -0.978 0.000 1.094 50 S HN 0.472 nan 8.310 nan 0.000 0.474 51 F N 0.670 120.708 119.950 0.148 0.000 2.563 51 F HA 0.712 5.239 4.527 -0.000 0.000 0.316 51 F C -0.395 175.555 175.800 0.250 0.000 1.076 51 F CA -0.894 57.256 58.000 0.250 0.000 0.921 51 F CB 1.584 40.813 39.000 0.381 0.000 1.209 51 F HN 0.501 nan 8.300 nan 0.000 0.462 52 L N 1.259 122.702 121.223 0.367 0.000 2.397 52 L HA 0.576 4.916 4.340 -0.000 0.000 0.266 52 L C -0.361 176.617 176.870 0.181 0.000 1.040 52 L CA -0.180 54.721 54.840 0.101 0.000 0.800 52 L CB 1.046 43.013 42.059 -0.154 0.000 1.324 52 L HN 0.599 nan 8.230 nan 0.000 0.469 53 D N -1.386 118.988 120.400 -0.044 0.000 2.732 53 D HA 0.527 5.167 4.640 -0.000 0.000 0.292 53 D C -1.446 174.732 176.300 -0.203 0.000 1.135 53 D CA -0.361 53.519 54.000 -0.201 0.000 1.071 53 D CB 1.395 41.769 40.800 -0.709 0.000 1.457 53 D HN 0.249 nan 8.370 nan 0.000 0.547 54 I N 2.315 122.638 120.570 -0.411 0.000 2.389 54 I HA 0.300 4.470 4.170 -0.000 0.000 0.288 54 I C 0.017 175.917 176.117 -0.361 0.000 0.999 54 I CA -0.920 60.091 61.300 -0.482 0.000 1.129 54 I CB 1.278 38.668 38.000 -1.018 0.000 1.288 54 I HN 0.329 nan 8.210 nan 0.000 0.444 55 N N 3.580 122.152 118.700 -0.213 0.000 2.418 55 N HA 0.097 4.837 4.740 -0.000 0.000 0.283 55 N C 0.965 176.388 175.510 -0.146 0.000 1.267 55 N CA -0.433 52.526 53.050 -0.151 0.000 0.975 55 N CB 0.274 38.715 38.487 -0.075 0.000 1.167 55 N HN 0.536 nan 8.380 nan 0.000 0.581 56 S N -1.415 114.226 115.700 -0.100 0.000 2.442 56 S HA -0.102 4.367 4.470 -0.000 0.000 0.236 56 S C 0.780 175.335 174.600 -0.076 0.000 1.007 56 S CA 0.523 58.670 58.200 -0.088 0.000 0.965 56 S CB -0.589 62.577 63.200 -0.057 0.000 0.773 56 S HN 0.572 nan 8.310 nan 0.000 0.504 57 N N 1.667 120.331 118.700 -0.060 0.000 2.461 57 N HA 0.246 4.985 4.740 -0.000 0.000 0.188 57 N C 0.250 175.732 175.510 -0.048 0.000 1.134 57 N CA 0.291 53.317 53.050 -0.040 0.000 0.878 57 N CB -0.416 38.061 38.487 -0.016 0.000 0.972 57 N HN 0.484 nan 8.380 nan 0.000 0.456 58 L N -0.061 121.104 121.223 -0.096 0.000 3.634 58 L HA -0.262 4.078 4.340 -0.000 0.000 0.423 58 L C -0.558 176.300 176.870 -0.020 0.000 1.253 58 L CA 0.849 55.608 54.840 -0.135 0.000 0.885 58 L CB -1.898 40.084 42.059 -0.127 0.000 1.789 58 L HN 0.194 nan 8.230 nan 0.000 0.904 59 E N -0.707 119.501 120.200 0.013 0.000 2.312 59 E HA 0.395 4.745 4.350 -0.000 0.000 0.267 59 E C -0.358 176.312 176.600 0.117 0.000 0.894 59 E CA -0.848 55.631 56.400 0.131 0.000 0.773 59 E CB 2.643 32.384 29.700 0.068 0.000 1.241 59 E HN 0.284 nan 8.360 nan 0.000 0.432 60 C N 2.149 121.570 119.300 0.201 0.000 2.642 60 C HA 0.573 5.033 4.460 -0.000 0.000 0.420 60 C C 0.047 175.064 174.990 0.046 0.000 1.349 60 C CA 0.273 59.379 59.018 0.147 0.000 1.821 60 C CB -1.563 26.261 27.740 0.139 0.000 2.637 60 C HN 0.663 nan 8.230 nan 0.000 0.605 61 A N 5.034 127.851 122.820 -0.006 0.000 2.597 61 A HA 0.626 4.946 4.320 -0.000 0.000 0.292 61 A C -1.406 176.176 177.584 -0.003 0.000 1.057 61 A CA -0.660 51.391 52.037 0.022 0.000 0.674 61 A CB 0.088 19.120 19.000 0.053 0.000 1.278 61 A HN 0.931 nan 8.150 nan 0.000 0.416 62 W N 1.087 122.371 121.300 -0.027 0.000 2.126 62 W HA 0.398 5.058 4.660 -0.000 0.000 0.346 62 W C 0.703 177.242 176.519 0.033 0.000 1.279 62 W CA 0.970 58.324 57.345 0.015 0.000 1.259 62 W CB 0.494 29.943 29.460 -0.019 0.000 1.133 62 W HN 0.749 nan 8.180 nan 0.000 0.592 63 D N 3.583 124.196 120.400 0.354 0.000 2.533 63 D HA -0.077 4.563 4.640 -0.000 0.000 0.236 63 D C -0.888 175.545 176.300 0.222 0.000 1.137 63 D CA -1.204 52.948 54.000 0.255 0.000 0.867 63 D CB 1.112 42.131 40.800 0.364 0.000 1.170 63 D HN 0.073 nan 8.370 nan 0.000 0.474 64 P HA -0.115 nan 4.420 nan 0.000 0.225 64 P C 0.714 178.077 177.300 0.104 0.000 1.148 64 P CA 0.858 64.026 63.100 0.113 0.000 0.779 64 P CB 0.064 31.810 31.700 0.078 0.000 0.780 65 A N -0.480 122.415 122.820 0.124 0.000 2.238 65 A HA 0.083 4.403 4.320 -0.000 0.000 0.208 65 A C 0.931 178.572 177.584 0.096 0.000 1.177 65 A CA 0.377 52.476 52.037 0.103 0.000 0.804 65 A CB -1.180 17.889 19.000 0.115 0.000 0.823 65 A HN 0.160 nan 8.150 nan 0.000 0.482 66 T N 1.860 116.482 114.554 0.113 0.000 2.870 66 T HA 0.097 4.447 4.350 -0.000 0.000 0.300 66 T C 0.291 174.980 174.700 -0.018 0.000 0.989 66 T CA -0.390 61.752 62.100 0.070 0.000 1.139 66 T CB 0.378 69.299 68.868 0.089 0.000 0.920 66 T HN 0.399 nan 8.240 nan 0.000 0.537 67 N N 2.548 121.229 118.700 -0.031 0.000 2.406 67 N HA -0.023 4.717 4.740 -0.000 0.000 0.265 67 N C 0.748 176.170 175.510 -0.147 0.000 1.203 67 N CA -0.133 52.882 53.050 -0.059 0.000 0.945 67 N CB 0.887 39.356 38.487 -0.030 0.000 1.165 67 N HN 0.643 nan 8.380 nan 0.000 0.485 68 D N 3.797 124.095 120.400 -0.169 0.000 2.123 68 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 68 D C 1.649 177.817 176.300 -0.219 0.000 0.992 68 D CA 1.823 55.670 54.000 -0.256 0.000 0.833 68 D CB 0.192 40.891 40.800 -0.168 0.000 0.954 68 D HN 0.646 nan 8.370 nan 0.000 0.455 69 A N 0.418 123.152 122.820 -0.144 0.000 1.908 69 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 69 A C 2.114 179.616 177.584 -0.136 0.000 1.181 69 A CA 1.415 53.377 52.037 -0.124 0.000 0.627 69 A CB -0.420 18.530 19.000 -0.084 0.000 0.818 69 A HN 0.104 nan 8.150 nan 0.000 0.445 70 K N -0.196 120.129 120.400 -0.125 0.000 2.057 70 K HA -0.018 4.302 4.320 -0.000 0.000 0.206 70 K C 2.299 178.781 176.600 -0.197 0.000 1.050 70 K CA 1.245 57.464 56.287 -0.113 0.000 0.935 70 K CB -0.749 31.723 32.500 -0.047 0.000 0.715 70 K HN 0.452 nan 8.250 nan 0.000 0.439 71 A N 1.842 124.487 122.820 -0.291 0.000 1.902 71 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 71 A C 2.241 179.606 177.584 -0.366 0.000 1.181 71 A CA 1.423 53.182 52.037 -0.463 0.000 0.623 71 A CB -0.417 17.898 19.000 -1.142 0.000 0.818 71 A HN 0.264 nan 8.150 nan 0.000 0.443 72 R N -0.737 119.602 120.500 -0.269 0.000 2.096 72 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 72 R C 1.968 178.155 176.300 -0.188 0.000 1.127 72 R CA 1.469 57.473 56.100 -0.161 0.000 0.968 72 R CB -0.420 29.786 30.300 -0.157 0.000 0.861 72 R HN 0.688 nan 8.270 nan 0.000 0.440 73 D N 0.212 120.497 120.400 -0.191 0.000 2.117 73 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 73 D C 1.731 177.881 176.300 -0.250 0.000 0.987 73 D CA 0.968 54.859 54.000 -0.182 0.000 0.829 73 D CB 0.189 40.902 40.800 -0.144 0.000 0.961 73 D HN -0.066 nan 8.370 nan 0.000 0.460 74 V N -0.201 119.508 119.914 -0.341 0.000 2.295 74 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 74 V C 2.593 178.530 176.094 -0.260 0.000 1.049 74 V CA 1.308 63.361 62.300 -0.411 0.000 1.024 74 V CB -0.358 31.252 31.823 -0.355 0.000 0.648 74 V HN 0.173 nan 8.190 nan 0.000 0.447 75 V N 0.660 120.416 119.914 -0.264 0.000 2.407 75 V HA -0.220 3.899 4.120 -0.000 0.000 0.248 75 V C 2.305 178.255 176.094 -0.240 0.000 1.055 75 V CA 1.991 64.110 62.300 -0.301 0.000 1.049 75 V CB -0.874 30.698 31.823 -0.417 0.000 0.662 75 V HN 0.566 nan 8.190 nan 0.000 0.455 76 N N 0.277 118.852 118.700 -0.208 0.000 2.223 76 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 76 N C 1.955 177.391 175.510 -0.123 0.000 1.016 76 N CA 1.206 54.159 53.050 -0.161 0.000 0.863 76 N CB -0.329 38.074 38.487 -0.141 0.000 0.983 76 N HN 0.487 nan 8.380 nan 0.000 0.429 77 R N 0.270 120.694 120.500 -0.127 0.000 2.075 77 R HA 0.078 4.418 4.340 -0.000 0.000 0.232 77 R C 2.203 178.458 176.300 -0.076 0.000 1.126 77 R CA 0.657 56.706 56.100 -0.086 0.000 0.963 77 R CB -0.272 29.977 30.300 -0.084 0.000 0.858 77 R HN 0.189 nan 8.270 nan 0.000 0.435 78 L N 0.145 121.305 121.223 -0.104 0.000 2.027 78 L HA -0.160 4.180 4.340 -0.000 0.000 0.206 78 L C 2.635 179.487 176.870 -0.031 0.000 1.074 78 L CA 1.771 56.570 54.840 -0.068 0.000 0.745 78 L CB -0.794 41.237 42.059 -0.047 0.000 0.898 78 L HN 0.374 nan 8.230 nan 0.000 0.433 79 T N -2.786 111.732 114.554 -0.060 0.000 2.962 79 T HA -0.067 4.283 4.350 -0.000 0.000 0.270 79 T C 1.840 176.511 174.700 -0.049 0.000 1.088 79 T CA 0.788 62.861 62.100 -0.047 0.000 1.127 79 T CB -0.295 68.524 68.868 -0.081 0.000 0.883 79 T HN 0.303 nan 8.240 nan 0.000 0.493 80 A N 1.591 124.378 122.820 -0.056 0.000 2.015 80 A HA 0.219 4.539 4.320 -0.000 0.000 0.219 80 A C 2.318 179.862 177.584 -0.067 0.000 1.163 80 A CA 0.881 52.881 52.037 -0.063 0.000 0.646 80 A CB -0.845 18.127 19.000 -0.046 0.000 0.806 80 A HN 0.577 nan 8.150 nan 0.000 0.448 81 L N -0.865 120.354 121.223 -0.007 0.000 2.265 81 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 81 L C 2.216 179.086 176.870 -0.000 0.000 1.117 81 L CA 1.272 56.153 54.840 0.069 0.000 0.782 81 L CB -0.407 41.715 42.059 0.106 0.000 0.914 81 L HN 0.341 nan 8.230 nan 0.000 0.441 82 K N 0.357 120.735 120.400 -0.036 0.000 2.360 82 K HA -0.134 4.186 4.320 -0.000 0.000 0.201 82 K C 2.164 178.701 176.600 -0.105 0.000 1.046 82 K CA 1.048 57.309 56.287 -0.044 0.000 0.940 82 K CB -0.230 32.249 32.500 -0.034 0.000 0.748 82 K HN 0.308 nan 8.250 nan 0.000 0.465 83 A N 0.998 123.684 122.820 -0.223 0.000 2.070 83 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 83 A C 1.338 178.713 177.584 -0.349 0.000 1.159 83 A CA 1.275 53.124 52.037 -0.313 0.000 0.656 83 A CB -0.427 18.315 19.000 -0.431 0.000 0.800 83 A HN 0.304 nan 8.150 nan 0.000 0.453 84 H N -1.857 117.217 119.070 0.006 0.000 2.592 84 H HA 0.130 4.686 4.556 -0.000 0.000 0.265 84 H C -0.182 175.155 175.328 0.014 0.000 0.955 84 H CA 0.661 56.716 56.048 0.011 0.000 1.175 84 H CB 0.271 30.043 29.762 0.017 0.000 1.433 84 H HN 0.515 nan 8.280 nan 0.000 0.537 85 N N 0.895 119.641 118.700 0.077 0.000 2.629 85 N HA 0.062 4.802 4.740 -0.000 0.000 0.277 85 N C -2.421 173.098 175.510 0.016 0.000 1.188 85 N CA -1.415 51.669 53.050 0.057 0.000 0.835 85 N CB 1.704 40.236 38.487 0.075 0.000 1.420 85 N HN -0.139 nan 8.380 nan 0.000 0.542 86 P HA 0.040 nan 4.420 nan 0.000 0.239 86 P C 0.248 177.536 177.300 -0.020 0.000 1.184 86 P CA 0.551 63.643 63.100 -0.013 0.000 0.760 86 P CB 0.475 32.169 31.700 -0.011 0.000 0.884 87 S N -0.828 114.863 115.700 -0.016 0.000 2.511 87 S HA 0.106 4.576 4.470 -0.000 0.000 0.214 87 S C 0.715 175.272 174.600 -0.073 0.000 0.997 87 S CA -0.426 57.753 58.200 -0.035 0.000 0.908 87 S CB -0.332 62.859 63.200 -0.015 0.000 0.803 87 S HN 0.084 nan 8.310 nan 0.000 0.504 88 L N 3.304 124.499 121.223 -0.047 0.000 2.453 88 L HA 0.256 4.596 4.340 -0.000 0.000 0.272 88 L C 0.020 176.844 176.870 -0.076 0.000 1.182 88 L CA 0.559 55.363 54.840 -0.059 0.000 0.858 88 L CB 0.223 42.285 42.059 0.005 0.000 1.120 88 L HN 0.012 nan 8.230 nan 0.000 0.474 89 R N 5.590 126.012 120.500 -0.129 0.000 2.494 89 R HA 0.528 4.868 4.340 -0.000 0.000 0.305 89 R C -1.119 175.231 176.300 0.083 0.000 0.959 89 R CA -0.935 55.142 56.100 -0.039 0.000 0.864 89 R CB 1.562 31.793 30.300 -0.114 0.000 1.159 89 R HN 0.490 nan 8.270 nan 0.000 0.446 90 I N 4.913 125.589 120.570 0.176 0.000 2.307 90 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 90 I C 0.280 176.649 176.117 0.419 0.000 1.054 90 I CA -0.298 61.171 61.300 0.282 0.000 1.218 90 I CB 0.622 38.799 38.000 0.295 0.000 1.398 90 I HN 0.501 nan 8.210 nan 0.000 0.475 91 M N 6.362 126.130 119.600 0.279 0.000 2.283 91 M HA 0.416 4.896 4.480 -0.000 0.000 0.314 91 M C -0.250 176.068 176.300 0.030 0.000 1.153 91 M CA -0.389 55.003 55.300 0.153 0.000 1.084 91 M CB 0.975 33.593 32.600 0.028 0.000 1.468 91 M HN 0.373 nan 8.290 nan 0.000 0.474 92 F N -1.104 118.595 119.950 -0.419 0.000 2.532 92 F HA 0.752 5.278 4.527 -0.000 0.000 0.321 92 F C -0.640 175.024 175.800 -0.226 0.000 1.089 92 F CA -0.989 56.654 58.000 -0.596 0.000 0.926 92 F CB 0.975 39.085 39.000 -1.483 0.000 1.168 92 F HN 0.407 nan 8.300 nan 0.000 0.459 93 S N 3.919 119.600 115.700 -0.032 0.000 2.451 93 S HA 0.656 5.126 4.470 -0.000 0.000 0.301 93 S C -0.444 174.354 174.600 0.329 0.000 1.116 93 S CA -0.602 57.663 58.200 0.108 0.000 1.093 93 S CB 1.019 64.408 63.200 0.315 0.000 1.017 93 S HN 0.573 nan 8.310 nan 0.000 0.482 94 I N 3.101 123.837 120.570 0.278 0.000 2.339 94 I HA 0.636 4.806 4.170 -0.000 0.000 0.290 94 I C 0.957 177.304 176.117 0.383 0.000 0.994 94 I CA -0.024 61.484 61.300 0.347 0.000 1.191 94 I CB 0.854 39.026 38.000 0.286 0.000 1.343 94 I HN 0.930 nan 8.210 nan 0.000 0.458 95 G N 4.332 113.346 108.800 0.356 0.000 2.713 95 G HA2 0.310 4.270 3.960 -0.000 0.000 0.215 95 G HA3 0.310 4.270 3.960 -0.000 0.000 0.215 95 G C 0.051 174.618 174.900 -0.555 0.000 1.265 95 G CA 0.065 45.203 45.100 0.062 0.000 1.204 95 G HN 1.504 nan 8.290 nan 0.000 0.545 96 G N -1.874 106.467 108.800 -0.766 0.000 2.707 96 G HA2 0.086 4.046 3.960 -0.000 0.000 0.686 96 G HA3 0.086 4.046 3.960 -0.000 0.000 0.686 96 G C 0.702 175.203 174.900 -0.665 0.000 1.315 96 G CA 0.501 44.876 45.100 -1.209 0.000 0.832 96 G HN 1.943 nan 8.290 nan 0.000 0.573 97 W N 0.295 121.184 121.300 -0.686 0.000 2.355 97 W HA -0.172 4.487 4.660 -0.000 0.000 0.309 97 W C 2.076 178.349 176.519 -0.410 0.000 1.206 97 W CA 2.616 59.653 57.345 -0.514 0.000 1.284 97 W CB -0.379 28.815 29.460 -0.444 0.000 1.145 97 W HN 0.705 nan 8.180 nan 0.000 0.502 98 Y N 0.633 120.701 120.300 -0.386 0.000 2.081 98 Y HA -0.355 4.195 4.550 -0.000 0.000 0.280 98 Y C 2.440 178.091 175.900 -0.415 0.000 1.163 98 Y CA 2.828 60.685 58.100 -0.405 0.000 1.135 98 Y CB -1.286 36.922 38.460 -0.419 0.000 0.970 98 Y HN -0.081 nan 8.280 nan 0.000 0.498 99 Y N -0.718 119.328 120.300 -0.423 0.000 2.286 99 Y HA -0.067 4.482 4.550 -0.000 0.000 0.293 99 Y C 2.814 178.368 175.900 -0.577 0.000 1.124 99 Y CA 1.219 59.055 58.100 -0.439 0.000 1.178 99 Y CB -0.917 37.437 38.460 -0.176 0.000 1.010 99 Y HN 0.286 nan 8.280 nan 0.000 0.536 100 S N -0.298 115.036 115.700 -0.609 0.000 2.539 100 S HA 0.092 4.562 4.470 -0.000 0.000 0.221 100 S C 0.346 174.555 174.600 -0.650 0.000 0.987 100 S CA -0.410 57.255 58.200 -0.891 0.000 0.929 100 S CB -1.183 61.206 63.200 -1.352 0.000 0.832 100 S HN 0.482 nan 8.310 nan 0.000 0.492 101 N N 1.638 119.808 118.700 -0.882 0.000 2.371 101 N HA 0.096 4.836 4.740 -0.000 0.000 0.243 101 N C 0.228 175.276 175.510 -0.770 0.000 1.287 101 N CA -0.001 52.408 53.050 -1.068 0.000 0.911 101 N CB 0.174 37.286 38.487 -2.290 0.000 1.142 101 N HN -0.186 nan 8.380 nan 0.000 0.451 102 D N -0.047 119.924 120.400 -0.715 0.000 2.172 102 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 102 D C 0.975 176.851 176.300 -0.706 0.000 0.999 102 D CA 1.427 54.882 54.000 -0.909 0.000 0.856 102 D CB -0.121 40.419 40.800 -0.433 0.000 0.934 102 D HN 0.535 nan 8.370 nan 0.000 0.453 103 L N -0.302 120.628 121.223 -0.488 0.000 2.818 103 L HA 0.335 4.675 4.340 -0.000 0.000 0.243 103 L C 1.188 177.856 176.870 -0.336 0.000 1.185 103 L CA -0.519 54.130 54.840 -0.319 0.000 0.988 103 L CB 0.451 42.390 42.059 -0.200 0.000 1.292 103 L HN -0.140 nan 8.230 nan 0.000 0.519 104 G N 0.039 108.572 108.800 -0.444 0.000 2.507 104 G HA2 0.322 4.282 3.960 -0.000 0.000 0.271 104 G HA3 0.322 4.282 3.960 -0.000 0.000 0.271 104 G C 1.209 175.915 174.900 -0.324 0.000 1.189 104 G CA -0.044 44.769 45.100 -0.477 0.000 0.859 104 G HN -0.005 nan 8.290 nan 0.000 0.542 105 V N -1.035 118.650 119.914 -0.382 0.000 2.453 105 V HA -0.111 4.009 4.120 -0.000 0.000 0.252 105 V C 1.801 177.828 176.094 -0.113 0.000 1.068 105 V CA 2.348 64.522 62.300 -0.210 0.000 1.070 105 V CB -0.459 31.251 31.823 -0.188 0.000 0.664 105 V HN 0.427 nan 8.190 nan 0.000 0.461 106 S N -1.293 114.347 115.700 -0.099 0.000 2.593 106 S HA 0.208 4.678 4.470 -0.000 0.000 0.236 106 S C 1.424 176.019 174.600 -0.007 0.000 0.991 106 S CA 0.109 58.283 58.200 -0.042 0.000 0.963 106 S CB -0.575 62.623 63.200 -0.004 0.000 0.865 106 S HN 0.811 nan 8.310 nan 0.000 0.488 107 H N 2.348 121.308 119.070 -0.184 0.000 2.353 107 H HA -0.172 4.383 4.556 -0.000 0.000 0.298 107 H C 2.149 177.388 175.328 -0.148 0.000 1.103 107 H CA 1.834 57.748 56.048 -0.223 0.000 1.293 107 H CB -0.073 29.547 29.762 -0.237 0.000 1.372 107 H HN 0.480 nan 8.280 nan 0.000 0.501 108 A N 1.084 123.801 122.820 -0.172 0.000 1.978 108 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 108 A C 2.197 179.614 177.584 -0.278 0.000 1.170 108 A CA 1.565 53.472 52.037 -0.216 0.000 0.636 108 A CB -0.347 18.596 19.000 -0.096 0.000 0.810 108 A HN 0.535 nan 8.150 nan 0.000 0.448 109 N N -0.987 117.552 118.700 -0.269 0.000 2.188 109 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 109 N C 1.399 176.541 175.510 -0.614 0.000 1.018 109 N CA 1.577 54.399 53.050 -0.380 0.000 0.858 109 N CB -0.581 37.673 38.487 -0.388 0.000 0.989 109 N HN 0.657 nan 8.380 nan 0.000 0.426 110 Y N 0.867 120.691 120.300 -0.793 0.000 2.184 110 Y HA -0.032 4.518 4.550 -0.000 0.000 0.290 110 Y C 2.497 177.775 175.900 -1.036 0.000 1.129 110 Y CA 0.455 57.839 58.100 -1.195 0.000 1.144 110 Y CB -0.785 36.470 38.460 -2.008 0.000 0.995 110 Y HN -0.196 nan 8.280 nan 0.000 0.513 111 V N 0.586 120.112 119.914 -0.646 0.000 2.287 111 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 111 V C 1.645 177.653 176.094 -0.144 0.000 1.053 111 V CA 2.448 64.617 62.300 -0.218 0.000 1.027 111 V CB -0.787 30.919 31.823 -0.196 0.000 0.646 111 V HN 0.495 nan 8.190 nan 0.000 0.447 112 N N -0.015 118.556 118.700 -0.216 0.000 2.270 112 N HA -0.041 4.699 4.740 -0.000 0.000 0.181 112 N C 1.876 177.287 175.510 -0.165 0.000 1.016 112 N CA 0.968 53.927 53.050 -0.151 0.000 0.870 112 N CB -0.277 38.121 38.487 -0.148 0.000 0.979 112 N HN 0.474 nan 8.380 nan 0.000 0.431 113 A N 0.856 123.500 122.820 -0.294 0.000 1.972 113 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 113 A C 2.126 179.615 177.584 -0.159 0.000 1.169 113 A CA 1.428 53.276 52.037 -0.315 0.000 0.635 113 A CB -0.552 18.015 19.000 -0.722 0.000 0.810 113 A HN 0.262 nan 8.150 nan 0.000 0.446 114 V N -3.698 116.166 119.914 -0.083 0.000 3.647 114 V HA 0.189 4.309 4.120 -0.000 0.000 0.279 114 V C 1.545 177.689 176.094 0.084 0.000 1.314 114 V CA 0.949 63.293 62.300 0.074 0.000 1.125 114 V CB -0.372 31.597 31.823 0.245 0.000 0.907 114 V HN 0.395 nan 8.190 nan 0.000 0.434 115 K N 1.689 122.114 120.400 0.041 0.000 2.026 115 K HA -0.026 4.294 4.320 -0.000 0.000 0.208 115 K C 1.191 177.815 176.600 0.040 0.000 1.048 115 K CA 1.857 58.170 56.287 0.042 0.000 0.929 115 K CB -0.102 32.407 32.500 0.015 0.000 0.713 115 K HN 0.789 nan 8.250 nan 0.000 0.439 116 T N -3.605 110.968 114.554 0.032 0.000 2.916 116 T HA 0.277 4.627 4.350 -0.000 0.000 0.292 116 T C -2.486 172.235 174.700 0.036 0.000 1.064 116 T CA -2.088 60.031 62.100 0.031 0.000 1.011 116 T CB 1.969 70.850 68.868 0.020 0.000 1.152 116 T HN -0.281 nan 8.240 nan 0.000 0.510 117 P HA 0.003 nan 4.420 nan 0.000 0.216 117 P C 1.593 178.912 177.300 0.031 0.000 1.150 117 P CA 1.583 64.702 63.100 0.031 0.000 0.837 117 P CB -0.213 31.502 31.700 0.024 0.000 0.786 118 A N -0.001 122.835 122.820 0.025 0.000 1.873 118 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 118 A C 2.393 179.996 177.584 0.032 0.000 1.186 118 A CA 2.330 54.381 52.037 0.023 0.000 0.616 118 A CB -1.624 17.385 19.000 0.016 0.000 0.823 118 A HN 0.324 nan 8.150 nan 0.000 0.442 119 S N -0.022 115.697 115.700 0.031 0.000 2.383 119 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 119 S C 2.008 176.658 174.600 0.084 0.000 1.026 119 S CA 1.169 59.391 58.200 0.037 0.000 0.981 119 S CB -0.484 62.720 63.200 0.006 0.000 0.818 119 S HN 0.597 nan 8.310 nan 0.000 0.472 120 R N 1.486 122.038 120.500 0.088 0.000 2.075 120 R HA 0.103 4.442 4.340 -0.000 0.000 0.232 120 R C 2.781 179.148 176.300 0.112 0.000 1.126 120 R CA 1.244 57.425 56.100 0.136 0.000 0.963 120 R CB -0.786 29.576 30.300 0.103 0.000 0.858 120 R HN 0.578 nan 8.270 nan 0.000 0.435 121 A N 1.549 124.407 122.820 0.063 0.000 1.902 121 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 121 A C 2.086 179.688 177.584 0.029 0.000 1.181 121 A CA 1.440 53.496 52.037 0.032 0.000 0.623 121 A CB -0.337 18.676 19.000 0.020 0.000 0.818 121 A HN 0.218 nan 8.150 nan 0.000 0.443 122 K N -1.577 118.854 120.400 0.051 0.000 2.057 122 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 122 K C 1.817 178.462 176.600 0.076 0.000 1.049 122 K CA 1.635 57.952 56.287 0.049 0.000 0.931 122 K CB -0.329 32.201 32.500 0.051 0.000 0.714 122 K HN 0.390 nan 8.250 nan 0.000 0.440 123 F N 1.407 121.337 119.950 -0.033 0.000 2.113 123 F HA -0.076 4.451 4.527 -0.000 0.000 0.297 123 F C 1.985 177.772 175.800 -0.022 0.000 1.103 123 F CA 1.335 59.309 58.000 -0.043 0.000 1.248 123 F CB -0.820 38.143 39.000 -0.061 0.000 0.999 123 F HN 0.083 nan 8.300 nan 0.000 0.475 124 A N 0.464 123.121 122.820 -0.271 0.000 1.883 124 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 124 A C 2.174 179.614 177.584 -0.240 0.000 1.186 124 A CA 1.836 53.676 52.037 -0.329 0.000 0.624 124 A CB -0.940 17.985 19.000 -0.124 0.000 0.822 124 A HN 0.529 nan 8.150 nan 0.000 0.444 125 Q N 0.261 119.985 119.800 -0.128 0.000 2.096 125 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 125 Q C 2.564 178.510 176.000 -0.090 0.000 0.982 125 Q CA 2.083 57.835 55.803 -0.084 0.000 0.850 125 Q CB -0.773 27.940 28.738 -0.041 0.000 0.901 125 Q HN 0.864 nan 8.270 nan 0.000 0.422 126 S N -0.466 115.172 115.700 -0.103 0.000 2.402 126 S HA -0.125 4.345 4.470 -0.000 0.000 0.229 126 S C 2.324 176.875 174.600 -0.082 0.000 1.021 126 S CA 1.159 59.319 58.200 -0.065 0.000 0.974 126 S CB -0.642 62.549 63.200 -0.016 0.000 0.800 126 S HN 0.358 nan 8.310 nan 0.000 0.484 127 C N 1.222 120.397 119.300 -0.207 0.000 2.453 127 C HA 0.053 4.513 4.460 -0.000 0.000 0.277 127 C C 2.801 177.827 174.990 0.059 0.000 1.262 127 C CA 0.679 59.654 59.018 -0.071 0.000 1.718 127 C CB -1.348 26.220 27.740 -0.285 0.000 2.031 127 C HN 0.549 nan 8.230 nan 0.000 0.480 128 V N 1.200 121.087 119.914 -0.046 0.000 2.427 128 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 128 V C 2.585 178.665 176.094 -0.023 0.000 1.051 128 V CA 2.090 64.363 62.300 -0.045 0.000 1.048 128 V CB -0.841 30.929 31.823 -0.088 0.000 0.666 128 V HN 0.537 nan 8.190 nan 0.000 0.456 129 R N 0.185 120.676 120.500 -0.015 0.000 2.073 129 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 129 R C 2.293 178.621 176.300 0.047 0.000 1.134 129 R CA 1.707 57.808 56.100 0.002 0.000 0.952 129 R CB -0.206 30.097 30.300 0.005 0.000 0.850 129 R HN 0.320 nan 8.270 nan 0.000 0.433 130 I N 1.287 121.896 120.570 0.064 0.000 2.226 130 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 130 I C 2.535 178.720 176.117 0.115 0.000 1.100 130 I CA 1.423 62.783 61.300 0.101 0.000 1.374 130 I CB -0.982 36.923 38.000 -0.158 0.000 1.057 130 I HN 0.449 nan 8.210 nan 0.000 0.413 131 M N 0.432 120.092 119.600 0.100 0.000 2.065 131 M HA -0.261 4.219 4.480 -0.000 0.000 0.259 131 M C 2.198 178.588 176.300 0.150 0.000 1.069 131 M CA 1.898 57.365 55.300 0.278 0.000 1.110 131 M CB -0.137 32.632 32.600 0.283 0.000 1.328 131 M HN 0.000 nan 8.290 nan 0.000 0.405 132 K N 0.167 120.580 120.400 0.022 0.000 2.097 132 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 132 K C 1.665 178.237 176.600 -0.046 0.000 1.050 132 K CA 1.531 57.801 56.287 -0.028 0.000 0.938 132 K CB -0.851 31.612 32.500 -0.061 0.000 0.718 132 K HN 0.451 nan 8.250 nan 0.000 0.442 133 D N -0.276 120.094 120.400 -0.051 0.000 2.117 133 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 133 D C 1.370 177.420 176.300 -0.417 0.000 0.982 133 D CA 1.170 55.045 54.000 -0.208 0.000 0.828 133 D CB 0.056 40.740 40.800 -0.194 0.000 0.967 133 D HN 0.197 nan 8.370 nan 0.000 0.464 134 Y N -0.947 119.284 120.300 -0.114 0.000 2.482 134 Y HA 0.304 4.854 4.550 -0.000 0.000 0.270 134 Y C 1.780 177.418 175.900 -0.437 0.000 1.152 134 Y CA 0.507 58.448 58.100 -0.265 0.000 1.292 134 Y CB 0.713 39.024 38.460 -0.249 0.000 1.070 134 Y HN 0.092 nan 8.280 nan 0.000 0.528 135 G N -0.394 108.297 108.800 -0.182 0.000 2.132 135 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.228 135 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.228 135 G C -0.111 174.725 174.900 -0.107 0.000 1.000 135 G CA -0.451 44.560 45.100 -0.148 0.000 0.693 135 G HN 0.136 nan 8.290 nan 0.000 0.515 136 F N 0.388 120.416 119.950 0.129 0.000 2.399 136 F HA 0.454 4.981 4.527 -0.000 0.000 0.313 136 F C 1.381 177.324 175.800 0.237 0.000 1.202 136 F CA -0.257 57.866 58.000 0.205 0.000 1.192 136 F CB 0.610 39.826 39.000 0.359 0.000 1.256 136 F HN -0.022 nan 8.300 nan 0.000 0.558 137 D N -0.003 120.698 120.400 0.502 0.000 2.398 137 D HA 0.296 4.936 4.640 -0.000 0.000 0.210 137 D C 0.611 177.170 176.300 0.432 0.000 1.094 137 D CA 0.441 54.708 54.000 0.445 0.000 0.839 137 D CB 0.837 41.803 40.800 0.277 0.000 0.963 137 D HN 0.619 nan 8.370 nan 0.000 0.506 138 G N -0.355 108.643 108.800 0.329 0.000 2.322 138 G HA2 0.362 4.322 3.960 -0.000 0.000 0.295 138 G HA3 0.362 4.322 3.960 -0.000 0.000 0.295 138 G C -1.844 173.012 174.900 -0.074 0.000 1.369 138 G CA -0.575 44.626 45.100 0.169 0.000 0.821 138 G HN -0.072 nan 8.290 nan 0.000 0.536 139 V N 0.476 120.259 119.914 -0.218 0.000 2.540 139 V HA 0.642 4.762 4.120 -0.000 0.000 0.302 139 V C -1.067 174.824 176.094 -0.337 0.000 1.035 139 V CA -0.487 61.477 62.300 -0.560 0.000 0.873 139 V CB 1.843 33.421 31.823 -0.408 0.000 0.992 139 V HN 0.860 nan 8.190 nan 0.000 0.428 140 D N 4.021 124.193 120.400 -0.380 0.000 2.481 140 D HA 0.453 5.092 4.640 -0.000 0.000 0.246 140 D C -0.776 175.514 176.300 -0.017 0.000 1.109 140 D CA -0.399 53.526 54.000 -0.125 0.000 0.845 140 D CB 1.043 41.787 40.800 -0.093 0.000 1.160 140 D HN 0.251 nan 8.370 nan 0.000 0.534 141 I N 3.815 124.436 120.570 0.085 0.000 2.315 141 I HA 0.243 4.412 4.170 -0.000 0.000 0.291 141 I C 0.205 176.487 176.117 0.275 0.000 1.006 141 I CA -0.259 61.174 61.300 0.222 0.000 1.265 141 I CB 0.921 39.102 38.000 0.302 0.000 1.387 141 I HN 0.494 nan 8.210 nan 0.000 0.475 142 N N 6.277 125.144 118.700 0.279 0.000 2.914 142 N HA 0.064 4.804 4.740 -0.000 0.000 0.304 142 N C -0.862 174.680 175.510 0.054 0.000 1.727 142 N CA -0.451 52.710 53.050 0.184 0.000 0.986 142 N CB 0.729 39.352 38.487 0.227 0.000 1.297 142 N HN 0.531 nan 8.380 nan 0.000 0.490 143 W N 2.384 123.601 121.300 -0.139 0.000 2.358 143 W HA 0.220 4.880 4.660 -0.000 0.000 0.307 143 W C -0.449 175.703 176.519 -0.612 0.000 1.203 143 W CA -0.843 56.273 57.345 -0.381 0.000 1.279 143 W CB 0.069 29.406 29.460 -0.204 0.000 1.264 143 W HN 0.198 nan 8.180 nan 0.000 0.474 144 E N 6.677 126.622 120.200 -0.425 0.000 2.561 144 E HA 0.222 4.572 4.350 -0.000 0.000 0.225 144 E C -1.482 174.675 176.600 -0.738 0.000 1.035 144 E CA -0.232 55.348 56.400 -1.367 0.000 0.904 144 E CB 0.618 29.618 29.700 -1.167 0.000 1.291 144 E HN 0.306 nan 8.360 nan 0.000 0.444 145 Y N 0.178 120.358 120.300 -0.201 0.000 2.609 145 Y HA 0.278 4.828 4.550 -0.000 0.000 0.336 145 Y C -2.407 172.922 175.900 -0.953 0.000 1.129 145 Y CA -2.653 55.143 58.100 -0.506 0.000 1.040 145 Y CB 1.528 39.852 38.460 -0.228 0.000 1.310 145 Y HN 0.203 nan 8.280 nan 0.000 0.460 146 P HA 0.056 nan 4.420 nan 0.000 0.268 146 P C -1.197 175.789 177.300 -0.523 0.000 1.205 146 P CA 0.041 62.161 63.100 -1.633 0.000 0.771 146 P CB 0.982 31.456 31.700 -2.043 0.000 0.858 147 Q N 1.145 120.800 119.800 -0.242 0.000 2.212 147 Q HA 0.422 4.762 4.340 -0.000 0.000 0.238 147 Q C 1.640 177.607 176.000 -0.056 0.000 0.955 147 Q CA -0.724 55.042 55.803 -0.062 0.000 0.906 147 Q CB 0.906 29.662 28.738 0.030 0.000 1.215 147 Q HN 0.436 nan 8.270 nan 0.000 0.478 148 A N 1.412 124.220 122.820 -0.019 0.000 1.909 148 A HA -0.339 3.981 4.320 -0.000 0.000 0.221 148 A C 2.039 179.626 177.584 0.005 0.000 1.223 148 A CA 2.651 54.684 52.037 -0.007 0.000 0.658 148 A CB -1.276 17.719 19.000 -0.009 0.000 0.831 148 A HN 0.863 nan 8.150 nan 0.000 0.462 149 A N -0.954 121.874 122.820 0.014 0.000 2.067 149 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 149 A C 1.754 179.362 177.584 0.040 0.000 1.158 149 A CA 1.610 53.664 52.037 0.029 0.000 0.661 149 A CB -0.390 18.631 19.000 0.036 0.000 0.801 149 A HN 0.699 nan 8.150 nan 0.000 0.452 150 E N -0.695 119.521 120.200 0.026 0.000 2.472 150 E HA 0.084 4.433 4.350 -0.000 0.000 0.196 150 E C 1.511 178.127 176.600 0.026 0.000 1.033 150 E CA 0.251 56.680 56.400 0.047 0.000 0.886 150 E CB 0.215 29.948 29.700 0.054 0.000 0.944 150 E HN 0.364 nan 8.360 nan 0.000 0.492 151 V N 1.798 121.712 119.914 0.001 0.000 2.343 151 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 151 V C 1.587 177.763 176.094 0.138 0.000 1.051 151 V CA 1.929 64.263 62.300 0.056 0.000 1.036 151 V CB -0.334 31.523 31.823 0.056 0.000 0.654 151 V HN 0.227 nan 8.190 nan 0.000 0.451 152 D N 0.736 121.194 120.400 0.096 0.000 2.144 152 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 152 D C 2.200 178.562 176.300 0.104 0.000 0.984 152 D CA 1.616 55.668 54.000 0.087 0.000 0.834 152 D CB -0.538 40.299 40.800 0.062 0.000 0.955 152 D HN 0.476 nan 8.370 nan 0.000 0.465 153 G N 0.031 108.909 108.800 0.129 0.000 2.404 153 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.215 153 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.215 153 G C 1.494 176.519 174.900 0.208 0.000 1.174 153 G CA 0.302 45.492 45.100 0.149 0.000 0.780 153 G HN 0.245 nan 8.290 nan 0.000 0.537 154 F N 1.544 121.540 119.950 0.076 0.000 2.095 154 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 154 F C 2.454 178.287 175.800 0.056 0.000 1.104 154 F CA 1.299 59.350 58.000 0.085 0.000 1.232 154 F CB -0.272 38.693 39.000 -0.060 0.000 0.987 154 F HN 0.106 nan 8.300 nan 0.000 0.475 155 I N 0.213 120.803 120.570 0.033 0.000 2.208 155 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 155 I C 2.673 178.748 176.117 -0.071 0.000 1.097 155 I CA 1.316 62.566 61.300 -0.085 0.000 1.363 155 I CB -0.911 37.098 38.000 0.015 0.000 1.051 155 I HN 0.265 nan 8.210 nan 0.000 0.413 156 A N 0.560 123.381 122.820 0.001 0.000 1.930 156 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 156 A C 2.529 180.116 177.584 0.005 0.000 1.175 156 A CA 1.719 53.762 52.037 0.010 0.000 0.627 156 A CB -0.768 18.255 19.000 0.039 0.000 0.815 156 A HN 0.433 nan 8.150 nan 0.000 0.443 157 A N -0.174 122.662 122.820 0.026 0.000 1.902 157 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 157 A C 2.148 179.720 177.584 -0.019 0.000 1.181 157 A CA 1.470 53.548 52.037 0.068 0.000 0.623 157 A CB -0.587 18.530 19.000 0.194 0.000 0.818 157 A HN 0.471 nan 8.150 nan 0.000 0.443 158 L N -1.006 120.130 121.223 -0.146 0.000 2.083 158 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 158 L C 2.861 179.667 176.870 -0.106 0.000 1.083 158 L CA 1.529 56.260 54.840 -0.181 0.000 0.752 158 L CB -0.575 41.291 42.059 -0.322 0.000 0.899 158 L HN 0.469 nan 8.230 nan 0.000 0.433 159 Q N -0.423 119.327 119.800 -0.082 0.000 2.084 159 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 159 Q C 2.128 178.106 176.000 -0.036 0.000 0.978 159 Q CA 1.550 57.323 55.803 -0.050 0.000 0.844 159 Q CB -0.032 28.687 28.738 -0.033 0.000 0.898 159 Q HN 0.296 nan 8.270 nan 0.000 0.426 160 E N 0.943 121.126 120.200 -0.029 0.000 2.072 160 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 160 E C 1.630 178.204 176.600 -0.043 0.000 0.985 160 E CA 1.012 57.398 56.400 -0.023 0.000 0.801 160 E CB -0.121 29.575 29.700 -0.006 0.000 0.750 160 E HN 0.333 nan 8.360 nan 0.000 0.452 161 I N 0.217 120.750 120.570 -0.063 0.000 2.226 161 I HA -0.256 3.913 4.170 -0.000 0.000 0.245 161 I C 2.474 178.555 176.117 -0.059 0.000 1.100 161 I CA 1.167 62.414 61.300 -0.088 0.000 1.374 161 I CB -0.257 37.672 38.000 -0.119 0.000 1.057 161 I HN 0.080 nan 8.210 nan 0.000 0.413 162 R N 1.127 121.597 120.500 -0.050 0.000 2.081 162 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 162 R C 2.122 178.412 176.300 -0.015 0.000 1.131 162 R CA 2.331 58.412 56.100 -0.031 0.000 0.960 162 R CB -1.228 29.051 30.300 -0.036 0.000 0.856 162 R HN 0.195 nan 8.270 nan 0.000 0.436 163 T N 1.428 115.971 114.554 -0.019 0.000 2.684 163 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 163 T C 1.724 176.420 174.700 -0.005 0.000 1.036 163 T CA 1.740 63.834 62.100 -0.010 0.000 1.148 163 T CB -0.223 68.639 68.868 -0.011 0.000 0.863 163 T HN 0.167 nan 8.240 nan 0.000 0.436 164 L N 0.285 121.498 121.223 -0.017 0.000 2.093 164 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 164 L C 2.497 179.365 176.870 -0.004 0.000 1.085 164 L CA 1.015 55.843 54.840 -0.019 0.000 0.755 164 L CB -0.600 41.432 42.059 -0.044 0.000 0.904 164 L HN 0.263 nan 8.230 nan 0.000 0.435 165 L N -0.396 120.829 121.223 0.002 0.000 2.056 165 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 165 L C 2.304 179.248 176.870 0.124 0.000 1.078 165 L CA 0.984 55.857 54.840 0.054 0.000 0.749 165 L CB -0.542 41.552 42.059 0.058 0.000 0.901 165 L HN 0.325 nan 8.230 nan 0.000 0.433 166 N N -0.082 118.660 118.700 0.070 0.000 2.166 166 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 166 N C 1.856 177.405 175.510 0.065 0.000 1.019 166 N CA 1.064 54.152 53.050 0.063 0.000 0.856 166 N CB -0.162 38.342 38.487 0.028 0.000 0.993 166 N HN 0.360 nan 8.380 nan 0.000 0.426 167 Q N 0.011 119.841 119.800 0.050 0.000 2.050 167 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 167 Q C 1.924 177.969 176.000 0.075 0.000 0.980 167 Q CA 1.315 57.145 55.803 0.045 0.000 0.840 167 Q CB -0.090 28.662 28.738 0.024 0.000 0.898 167 Q HN 0.265 nan 8.270 nan 0.000 0.424 168 Q N -0.081 119.780 119.800 0.102 0.000 2.124 168 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 168 Q C 1.877 178.066 176.000 0.316 0.000 0.977 168 Q CA 1.848 57.745 55.803 0.158 0.000 0.850 168 Q CB -0.277 28.487 28.738 0.043 0.000 0.901 168 Q HN 0.281 nan 8.270 nan 0.000 0.429 169 T N 0.761 115.514 114.554 0.332 0.000 2.720 169 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 169 T C 1.484 176.214 174.700 0.051 0.000 1.037 169 T CA 1.341 63.518 62.100 0.130 0.000 1.144 169 T CB -0.152 68.740 68.868 0.041 0.000 0.864 169 T HN 0.190 nan 8.240 nan 0.000 0.444 170 I N 1.528 122.133 120.570 0.057 0.000 2.202 170 I HA -0.091 4.079 4.170 -0.000 0.000 0.242 170 I C 2.643 178.781 176.117 0.036 0.000 1.091 170 I CA 1.430 62.748 61.300 0.029 0.000 1.368 170 I CB -1.883 36.132 38.000 0.024 0.000 1.058 170 I HN 0.234 nan 8.210 nan 0.000 0.410 171 T N 0.873 115.461 114.554 0.057 0.000 2.881 171 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 171 T C 1.086 175.821 174.700 0.059 0.000 1.068 171 T CA 1.361 63.492 62.100 0.052 0.000 1.131 171 T CB -0.165 68.736 68.868 0.055 0.000 0.871 171 T HN 0.265 nan 8.240 nan 0.000 0.479 172 D N -0.079 120.374 120.400 0.089 0.000 2.363 172 D HA 0.280 4.920 4.640 -0.000 0.000 0.214 172 D C 1.357 177.667 176.300 0.017 0.000 1.093 172 D CA 0.236 54.285 54.000 0.083 0.000 0.837 172 D CB -0.080 40.835 40.800 0.192 0.000 0.948 172 D HN 0.384 nan 8.370 nan 0.000 0.507 173 G N 1.902 110.702 108.800 -0.000 0.000 2.273 173 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.280 173 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.280 173 G C 0.781 175.644 174.900 -0.063 0.000 1.047 173 G CA -0.198 44.887 45.100 -0.025 0.000 0.869 173 G HN 0.194 nan 8.290 nan 0.000 0.502 174 R N -0.650 119.784 120.500 -0.111 0.000 2.568 174 R HA 0.171 4.511 4.340 -0.000 0.000 0.288 174 R C 1.946 178.153 176.300 -0.156 0.000 1.077 174 R CA 0.132 56.115 56.100 -0.195 0.000 1.102 174 R CB 0.153 30.186 30.300 -0.444 0.000 1.278 174 R HN 0.569 nan 8.270 nan 0.000 0.560 175 Q N 0.353 120.098 119.800 -0.092 0.000 2.181 175 Q HA -0.101 4.239 4.340 -0.000 0.000 0.205 175 Q C 1.968 177.929 176.000 -0.066 0.000 0.980 175 Q CA 2.093 57.856 55.803 -0.067 0.000 0.862 175 Q CB -0.156 28.556 28.738 -0.042 0.000 0.905 175 Q HN 0.341 nan 8.270 nan 0.000 0.429 176 A N -0.657 122.122 122.820 -0.068 0.000 2.066 176 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 176 A C 0.802 178.345 177.584 -0.068 0.000 1.157 176 A CA 0.620 52.623 52.037 -0.057 0.000 0.670 176 A CB 0.268 19.238 19.000 -0.049 0.000 0.804 176 A HN 0.282 nan 8.150 nan 0.000 0.453 177 L N 0.123 121.284 121.223 -0.104 0.000 2.448 177 L HA 0.384 4.724 4.340 -0.000 0.000 0.257 177 L C -2.938 173.820 176.870 -0.187 0.000 1.504 177 L CA -1.853 52.919 54.840 -0.114 0.000 0.852 177 L CB 1.520 43.513 42.059 -0.109 0.000 1.051 177 L HN -0.129 nan 8.230 nan 0.000 0.518 178 P HA 0.064 nan 4.420 nan 0.000 0.267 178 P C -0.936 176.280 177.300 -0.141 0.000 1.200 178 P CA 0.229 63.221 63.100 -0.180 0.000 0.772 178 P CB 0.187 31.845 31.700 -0.071 0.000 0.855 179 Y N 0.627 120.944 120.300 0.027 0.000 2.578 179 Y HA 0.119 4.669 4.550 -0.000 0.000 0.339 179 Y C 1.398 177.317 175.900 0.031 0.000 1.231 179 Y CA 0.835 58.960 58.100 0.042 0.000 1.461 179 Y CB 0.099 38.586 38.460 0.045 0.000 1.323 179 Y HN 0.326 nan 8.280 nan 0.000 0.590 180 Q N 1.629 121.558 119.800 0.215 0.000 2.416 180 Q HA 0.671 5.011 4.340 -0.000 0.000 0.279 180 Q C -1.722 174.321 176.000 0.071 0.000 1.101 180 Q CA -1.381 54.495 55.803 0.122 0.000 0.830 180 Q CB 2.863 31.698 28.738 0.162 0.000 1.402 180 Q HN 0.525 nan 8.270 nan 0.000 0.445 181 L N 0.669 121.906 121.223 0.024 0.000 2.409 181 L HA 0.649 4.989 4.340 -0.000 0.000 0.272 181 L C -1.130 175.737 176.870 -0.004 0.000 0.980 181 L CA 0.076 54.906 54.840 -0.017 0.000 0.826 181 L CB 2.165 44.200 42.059 -0.039 0.000 1.268 181 L HN 0.817 nan 8.230 nan 0.000 0.407 182 T N 2.786 117.340 114.554 0.001 0.000 2.865 182 T HA 0.815 5.165 4.350 -0.000 0.000 0.294 182 T C -0.363 174.370 174.700 0.054 0.000 1.119 182 T CA -0.607 61.520 62.100 0.044 0.000 1.007 182 T CB 1.541 70.450 68.868 0.069 0.000 1.225 182 T HN 0.879 nan 8.240 nan 0.000 0.515 183 I N -1.763 118.867 120.570 0.100 0.000 3.042 183 I HA 0.894 5.064 4.170 -0.000 0.000 0.310 183 I C -0.713 175.511 176.117 0.178 0.000 1.117 183 I CA -1.896 59.496 61.300 0.154 0.000 1.003 183 I CB 1.944 40.065 38.000 0.203 0.000 1.228 183 I HN 0.916 nan 8.210 nan 0.000 0.443 184 A N 2.855 125.804 122.820 0.214 0.000 2.269 184 A HA 0.745 5.065 4.320 -0.000 0.000 0.302 184 A C 0.202 177.921 177.584 0.226 0.000 1.266 184 A CA -0.124 52.048 52.037 0.225 0.000 0.894 184 A CB -0.030 19.119 19.000 0.249 0.000 1.147 184 A HN 1.062 nan 8.150 nan 0.000 0.537 185 G N 1.049 109.989 108.800 0.234 0.000 2.437 185 G HA2 0.605 4.565 3.960 -0.000 0.000 0.319 185 G HA3 0.605 4.565 3.960 -0.000 0.000 0.319 185 G C 0.322 175.432 174.900 0.351 0.000 1.158 185 G CA -0.026 45.280 45.100 0.342 0.000 0.899 185 G HN 1.368 nan 8.290 nan 0.000 0.502 186 A N -0.354 122.731 122.820 0.441 0.000 2.531 186 A HA 0.497 4.817 4.320 -0.000 0.000 0.236 186 A C 1.333 178.991 177.584 0.124 0.000 1.062 186 A CA 0.603 52.738 52.037 0.164 0.000 0.760 186 A CB 0.391 19.273 19.000 -0.196 0.000 0.995 186 A HN 1.471 nan 8.150 nan 0.000 0.501 187 G N 1.098 109.923 108.800 0.041 0.000 3.453 187 G HA2 0.485 4.444 3.960 -0.000 0.000 0.263 187 G HA3 0.485 4.444 3.960 -0.000 0.000 0.263 187 G C 0.364 175.268 174.900 0.007 0.000 1.060 187 G CA 0.570 45.667 45.100 -0.004 0.000 0.793 187 G HN 1.289 nan 8.290 nan 0.000 0.532 188 G N -1.496 107.312 108.800 0.013 0.000 2.667 188 G HA2 0.541 4.501 3.960 -0.000 0.000 0.298 188 G HA3 0.541 4.501 3.960 -0.000 0.000 0.298 188 G C 0.689 175.527 174.900 -0.103 0.000 1.377 188 G CA 0.306 45.404 45.100 -0.002 0.000 0.964 188 G HN 0.328 nan 8.290 nan 0.000 0.493 189 A N 0.970 123.663 122.820 -0.211 0.000 1.978 189 A HA 0.064 4.384 4.320 -0.000 0.000 0.220 189 A C 1.877 179.169 177.584 -0.486 0.000 1.170 189 A CA 1.601 53.376 52.037 -0.438 0.000 0.636 189 A CB -0.516 18.163 19.000 -0.535 0.000 0.810 189 A HN 0.594 nan 8.150 nan 0.000 0.448 190 F N -1.375 118.448 119.950 -0.212 0.000 2.075 190 F HA -0.080 4.446 4.527 -0.000 0.000 0.297 190 F C 2.041 177.594 175.800 -0.412 0.000 1.113 190 F CA 1.412 59.221 58.000 -0.319 0.000 1.218 190 F CB -0.898 37.866 39.000 -0.394 0.000 0.984 190 F HN 0.214 nan 8.300 nan 0.000 0.472 191 F N -0.602 119.261 119.950 -0.145 0.000 2.206 191 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 191 F C 2.200 177.645 175.800 -0.592 0.000 1.090 191 F CA 0.509 58.250 58.000 -0.431 0.000 1.323 191 F CB -1.065 37.460 39.000 -0.793 0.000 1.028 191 F HN -0.104 nan 8.300 nan 0.000 0.492 192 L N 0.378 121.372 121.223 -0.381 0.000 2.127 192 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 192 L C 2.519 178.985 176.870 -0.673 0.000 1.089 192 L CA 2.003 56.464 54.840 -0.632 0.000 0.757 192 L CB -1.154 40.642 42.059 -0.438 0.000 0.899 192 L HN 0.190 nan 8.230 nan 0.000 0.434 193 S N -1.159 114.253 115.700 -0.480 0.000 2.469 193 S HA -0.192 4.278 4.470 -0.000 0.000 0.238 193 S C 2.015 176.441 174.600 -0.289 0.000 0.998 193 S CA 0.744 58.703 58.200 -0.401 0.000 0.957 193 S CB -0.633 62.356 63.200 -0.353 0.000 0.764 193 S HN 0.566 nan 8.310 nan 0.000 0.514 194 R N 0.264 120.594 120.500 -0.284 0.000 2.096 194 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 194 R C 1.588 177.852 176.300 -0.059 0.000 1.127 194 R CA 1.838 57.858 56.100 -0.133 0.000 0.968 194 R CB -0.357 29.925 30.300 -0.031 0.000 0.861 194 R HN 0.902 nan 8.270 nan 0.000 0.440 195 Y N -5.073 115.181 120.300 -0.076 0.000 2.626 195 Y HA 0.233 4.783 4.550 -0.000 0.000 0.248 195 Y C 1.323 177.214 175.900 -0.015 0.000 1.147 195 Y CA -1.304 56.763 58.100 -0.055 0.000 1.219 195 Y CB -0.710 37.704 38.460 -0.077 0.000 1.279 195 Y HN -0.119 nan 8.280 nan 0.000 0.541 196 Y N 2.736 122.829 120.300 -0.344 0.000 2.193 196 Y HA -0.301 4.249 4.550 -0.000 0.000 0.285 196 Y C 2.648 178.467 175.900 -0.134 0.000 1.166 196 Y CA 2.340 60.267 58.100 -0.288 0.000 1.181 196 Y CB -0.411 37.804 38.460 -0.408 0.000 0.976 196 Y HN 0.361 nan 8.280 nan 0.000 0.520 197 S N -0.622 115.019 115.700 -0.097 0.000 2.419 197 S HA -0.183 4.287 4.470 -0.000 0.000 0.235 197 S C 1.363 175.899 174.600 -0.107 0.000 1.019 197 S CA 1.467 59.574 58.200 -0.155 0.000 0.982 197 S CB -0.388 62.749 63.200 -0.105 0.000 0.789 197 S HN 0.543 nan 8.310 nan 0.000 0.490 198 K N 0.500 120.882 120.400 -0.029 0.000 2.593 198 K HA 0.438 4.757 4.320 -0.000 0.000 0.208 198 K C 0.919 177.543 176.600 0.040 0.000 1.051 198 K CA -0.208 56.089 56.287 0.016 0.000 1.111 198 K CB 0.129 32.663 32.500 0.057 0.000 0.849 198 K HN 0.243 nan 8.250 nan 0.000 0.479 199 L N 0.694 121.905 121.223 -0.021 0.000 2.042 199 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 199 L C 2.371 179.260 176.870 0.032 0.000 1.076 199 L CA 1.535 56.391 54.840 0.027 0.000 0.749 199 L CB -0.327 41.660 42.059 -0.120 0.000 0.893 199 L HN 0.383 nan 8.230 nan 0.000 0.432 200 A N -0.736 122.082 122.820 -0.002 0.000 1.908 200 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 200 A C 2.110 179.707 177.584 0.021 0.000 1.181 200 A CA 1.683 53.729 52.037 0.016 0.000 0.627 200 A CB -0.440 18.566 19.000 0.011 0.000 0.818 200 A HN 0.526 nan 8.150 nan 0.000 0.445 201 Q N -0.790 119.023 119.800 0.022 0.000 2.167 201 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 201 Q C 1.968 177.971 176.000 0.006 0.000 0.970 201 Q CA 1.238 57.050 55.803 0.015 0.000 0.855 201 Q CB -0.233 28.518 28.738 0.022 0.000 0.911 201 Q HN 0.741 nan 8.270 nan 0.000 0.438 202 I N -0.249 120.338 120.570 0.028 0.000 2.252 202 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 202 I C 1.934 178.050 176.117 -0.002 0.000 1.102 202 I CA 0.818 62.124 61.300 0.009 0.000 1.385 202 I CB 0.039 38.087 38.000 0.080 0.000 1.064 202 I HN 0.026 nan 8.210 nan 0.000 0.414 203 V N 0.646 120.582 119.914 0.037 0.000 2.951 203 V HA -0.098 4.022 4.120 -0.000 0.000 0.255 203 V C 2.589 178.686 176.094 0.005 0.000 1.088 203 V CA 1.280 63.604 62.300 0.040 0.000 1.109 203 V CB -0.634 31.238 31.823 0.082 0.000 0.724 203 V HN 0.428 nan 8.190 nan 0.000 0.471 204 A N 1.333 124.151 122.820 -0.003 0.000 1.892 204 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 204 A C 0.472 178.037 177.584 -0.031 0.000 1.188 204 A CA 2.215 54.244 52.037 -0.014 0.000 0.631 204 A CB -1.838 17.156 19.000 -0.010 0.000 0.822 204 A HN 0.586 nan 8.150 nan 0.000 0.447 205 P HA 0.153 nan 4.420 nan 0.000 0.245 205 P C -0.071 177.195 177.300 -0.057 0.000 1.212 205 P CA 0.446 63.514 63.100 -0.053 0.000 0.774 205 P CB -0.058 31.599 31.700 -0.071 0.000 0.999 206 L N -0.369 120.821 121.223 -0.054 0.000 2.360 206 L HA 0.294 4.634 4.340 -0.000 0.000 0.271 206 L C 1.282 178.089 176.870 -0.105 0.000 1.057 206 L CA -0.571 54.236 54.840 -0.056 0.000 0.803 206 L CB 0.933 42.981 42.059 -0.019 0.000 1.207 206 L HN -0.238 nan 8.230 nan 0.000 0.445 207 D N 0.235 120.543 120.400 -0.153 0.000 2.183 207 D HA 0.001 4.641 4.640 -0.000 0.000 0.205 207 D C -0.559 175.361 176.300 -0.633 0.000 0.962 207 D CA 1.671 55.437 54.000 -0.390 0.000 0.849 207 D CB 0.422 41.007 40.800 -0.358 0.000 0.978 207 D HN 0.302 nan 8.370 nan 0.000 0.488 208 Y N -0.815 119.475 120.300 -0.016 0.000 2.581 208 Y HA 0.408 4.958 4.550 -0.000 0.000 0.337 208 Y C -0.713 175.187 175.900 -0.000 0.000 1.108 208 Y CA -0.937 57.150 58.100 -0.021 0.000 1.033 208 Y CB 1.973 40.392 38.460 -0.069 0.000 1.318 208 Y HN -0.293 nan 8.280 nan 0.000 0.459 209 I N 3.097 123.785 120.570 0.197 0.000 2.382 209 I HA 0.452 4.621 4.170 -0.000 0.000 0.285 209 I C -1.254 174.928 176.117 0.108 0.000 1.007 209 I CA -0.619 60.769 61.300 0.147 0.000 1.142 209 I CB 0.501 38.595 38.000 0.157 0.000 1.289 209 I HN 0.577 nan 8.210 nan 0.000 0.453 210 N N 8.822 127.586 118.700 0.106 0.000 2.469 210 N HA 0.310 5.050 4.740 -0.000 0.000 0.239 210 N C -0.718 174.840 175.510 0.080 0.000 1.053 210 N CA -0.196 52.901 53.050 0.079 0.000 0.937 210 N CB 1.206 39.752 38.487 0.100 0.000 1.163 210 N HN 0.572 nan 8.380 nan 0.000 0.509 211 L N 2.118 123.348 121.223 0.012 0.000 2.418 211 L HA 0.219 4.559 4.340 -0.000 0.000 0.274 211 L C 1.116 177.930 176.870 -0.093 0.000 1.135 211 L CA 0.055 54.874 54.840 -0.036 0.000 0.870 211 L CB 0.261 42.248 42.059 -0.120 0.000 1.154 211 L HN 0.330 nan 8.230 nan 0.000 0.462 212 M N 3.530 123.033 119.600 -0.162 0.000 3.596 212 M HA 0.052 4.532 4.480 -0.000 0.000 0.219 212 M C 0.336 176.212 176.300 -0.706 0.000 1.471 212 M CA -0.105 54.837 55.300 -0.596 0.000 1.644 212 M CB -0.570 31.800 32.600 -0.383 0.000 1.083 212 M HN 0.553 nan 8.290 nan 0.000 0.579 213 T N 0.028 114.294 114.554 -0.479 0.000 4.313 213 T HA 0.316 4.666 4.350 -0.000 0.000 0.272 213 T C -0.558 174.096 174.700 -0.076 0.000 1.298 213 T CA -0.285 61.689 62.100 -0.209 0.000 1.124 213 T CB -1.058 67.769 68.868 -0.068 0.000 1.352 213 T HN 0.517 nan 8.240 nan 0.000 1.013 214 Y N -2.797 117.581 120.300 0.131 0.000 2.871 214 Y HA 0.539 5.089 4.550 -0.000 0.000 0.331 214 Y C -0.318 175.698 175.900 0.194 0.000 1.378 214 Y CA -1.958 56.233 58.100 0.151 0.000 1.079 214 Y CB -0.117 38.443 38.460 0.167 0.000 1.441 214 Y HN 0.124 nan 8.280 nan 0.000 0.446 215 D N 0.058 120.781 120.400 0.538 0.000 2.911 215 D HA -0.166 4.474 4.640 -0.000 0.000 0.227 215 D C 0.426 176.993 176.300 0.446 0.000 1.164 215 D CA 1.235 55.548 54.000 0.521 0.000 0.782 215 D CB -1.015 40.053 40.800 0.446 0.000 1.094 215 D HN 0.717 nan 8.370 nan 0.000 0.425 216 L N -1.552 119.848 121.223 0.296 0.000 2.599 216 L HA 0.320 4.660 4.340 -0.000 0.000 0.230 216 L C 1.145 178.115 176.870 0.167 0.000 1.141 216 L CA 0.643 55.590 54.840 0.178 0.000 0.877 216 L CB -0.010 42.092 42.059 0.072 0.000 1.009 216 L HN 0.201 nan 8.230 nan 0.000 0.447 217 A N -0.672 122.279 122.820 0.218 0.000 2.587 217 A HA 0.864 5.184 4.320 -0.000 0.000 0.293 217 A C -0.395 177.089 177.584 -0.167 0.000 1.087 217 A CA 0.041 52.136 52.037 0.096 0.000 0.692 217 A CB 1.754 20.859 19.000 0.176 0.000 1.291 217 A HN 0.086 nan 8.150 nan 0.000 0.407 218 G N -0.507 107.949 108.800 -0.574 0.000 2.328 218 G HA2 0.522 4.482 3.960 -0.000 0.000 0.295 218 G HA3 0.522 4.482 3.960 -0.000 0.000 0.295 218 G C -2.725 171.482 174.900 -1.154 0.000 1.413 218 G CA 0.141 44.436 45.100 -1.342 0.000 0.817 218 G HN 0.478 nan 8.290 nan 0.000 0.546 219 P HA -0.069 nan 4.420 nan 0.000 0.223 219 P C 1.337 178.674 177.300 0.062 0.000 1.144 219 P CA 1.633 64.544 63.100 -0.314 0.000 0.783 219 P CB -0.097 31.507 31.700 -0.160 0.000 0.771 220 W N -0.084 121.305 121.300 0.149 0.000 2.937 220 W HA 0.233 4.893 4.660 -0.000 0.000 0.245 220 W C 0.260 176.878 176.519 0.165 0.000 1.306 220 W CA -0.178 57.245 57.345 0.130 0.000 1.470 220 W CB -0.856 28.639 29.460 0.059 0.000 1.132 220 W HN -0.224 nan 8.180 nan 0.000 0.675 221 E N 1.369 121.508 120.200 -0.102 0.000 2.204 221 E HA 0.141 4.491 4.350 -0.000 0.000 0.276 221 E C 0.696 177.428 176.600 0.220 0.000 0.974 221 E CA -0.469 55.980 56.400 0.081 0.000 0.815 221 E CB 1.735 31.458 29.700 0.039 0.000 1.119 221 E HN 0.114 nan 8.360 nan 0.000 0.393 222 K N 0.247 120.727 120.400 0.133 0.000 2.211 222 K HA 0.031 4.351 4.320 -0.000 0.000 0.203 222 K C 0.489 177.146 176.600 0.095 0.000 1.050 222 K CA 0.644 56.972 56.287 0.069 0.000 0.945 222 K CB 0.331 32.823 32.500 -0.014 0.000 0.732 222 K HN 0.158 nan 8.250 nan 0.000 0.451 223 V N 2.503 122.454 119.914 0.061 0.000 2.398 223 V HA 0.060 4.180 4.120 -0.000 0.000 0.286 223 V C 0.258 176.274 176.094 -0.129 0.000 1.026 223 V CA -0.985 61.303 62.300 -0.020 0.000 0.868 223 V CB 1.319 33.102 31.823 -0.067 0.000 0.982 223 V HN 0.298 nan 8.190 nan 0.000 0.443 224 T N 2.511 116.834 114.554 -0.385 0.000 2.940 224 T HA 0.275 4.625 4.350 -0.000 0.000 0.309 224 T C -0.194 174.148 174.700 -0.598 0.000 1.056 224 T CA -0.159 61.369 62.100 -0.953 0.000 1.137 224 T CB 0.581 68.589 68.868 -1.434 0.000 0.976 224 T HN 0.857 nan 8.240 nan 0.000 0.547 225 N N 0.069 118.518 118.700 -0.419 0.000 3.046 225 N HA 0.107 4.847 4.740 -0.000 0.000 0.243 225 N C -1.287 174.218 175.510 -0.009 0.000 1.452 225 N CA -0.846 52.132 53.050 -0.121 0.000 0.882 225 N CB 1.216 39.770 38.487 0.112 0.000 1.425 225 N HN 0.703 nan 8.380 nan 0.000 0.517 226 H N 1.439 120.613 119.070 0.174 0.000 2.764 226 H HA 0.002 4.558 4.556 -0.000 0.000 0.341 226 H C 0.447 175.857 175.328 0.138 0.000 1.072 226 H CA 0.532 56.665 56.048 0.141 0.000 1.444 226 H CB 1.479 31.268 29.762 0.045 0.000 1.458 226 H HN 0.607 nan 8.280 nan 0.000 0.572 227 Q N 1.766 121.701 119.800 0.225 0.000 2.424 227 Q HA 0.227 4.567 4.340 -0.000 0.000 0.204 227 Q C 0.326 176.443 176.000 0.196 0.000 0.933 227 Q CA 0.672 56.604 55.803 0.215 0.000 0.929 227 Q CB 0.786 29.662 28.738 0.229 0.000 1.037 227 Q HN 0.506 nan 8.270 nan 0.000 0.511 228 A N 0.519 123.436 122.820 0.162 0.000 3.106 228 A HA 0.677 4.996 4.320 -0.000 0.000 0.227 228 A C -0.117 177.487 177.584 0.034 0.000 0.920 228 A CA -0.250 51.857 52.037 0.118 0.000 1.088 228 A CB 0.168 19.267 19.000 0.165 0.000 1.233 228 A HN 0.366 nan 8.150 nan 0.000 0.503 229 A N 0.083 122.918 122.820 0.026 0.000 2.511 229 A HA 0.408 4.728 4.320 -0.000 0.000 0.242 229 A C 1.190 178.681 177.584 -0.156 0.000 1.069 229 A CA 0.174 52.158 52.037 -0.087 0.000 0.763 229 A CB 0.092 19.069 19.000 -0.038 0.000 1.001 229 A HN 1.337 nan 8.150 nan 0.000 0.498 230 L N 2.919 123.971 121.223 -0.284 0.000 2.023 230 L HA 0.233 4.573 4.340 -0.000 0.000 0.205 230 L C 0.141 176.620 176.870 -0.652 0.000 1.073 230 L CA 1.780 56.285 54.840 -0.559 0.000 0.745 230 L CB -0.546 41.081 42.059 -0.720 0.000 0.900 230 L HN 0.604 nan 8.230 nan 0.000 0.435 231 F N -1.194 118.704 119.950 -0.086 0.000 2.618 231 F HA 0.657 5.184 4.527 -0.000 0.000 0.332 231 F C 0.946 176.727 175.800 -0.032 0.000 1.061 231 F CA -0.927 57.055 58.000 -0.031 0.000 0.974 231 F CB 0.390 39.383 39.000 -0.013 0.000 1.310 231 F HN -0.098 nan 8.300 nan 0.000 0.491 232 G N -0.373 108.567 108.800 0.233 0.000 2.476 232 G HA2 0.416 4.376 3.960 -0.000 0.000 0.286 232 G HA3 0.416 4.376 3.960 -0.000 0.000 0.286 232 G C -1.712 173.222 174.900 0.056 0.000 1.177 232 G CA -0.209 44.957 45.100 0.110 0.000 0.870 232 G HN 0.507 nan 8.290 nan 0.000 0.528 233 D N 0.326 120.732 120.400 0.010 0.000 2.481 233 D HA 0.456 5.096 4.640 -0.000 0.000 0.246 233 D C 1.080 177.329 176.300 -0.084 0.000 1.109 233 D CA -0.210 53.781 54.000 -0.015 0.000 0.845 233 D CB 1.656 42.478 40.800 0.037 0.000 1.160 233 D HN 0.305 nan 8.370 nan 0.000 0.534 234 A N 3.485 126.266 122.820 -0.065 0.000 2.076 234 A HA -0.021 4.299 4.320 -0.000 0.000 0.220 234 A C 1.920 179.411 177.584 -0.155 0.000 1.160 234 A CA 1.792 53.775 52.037 -0.090 0.000 0.653 234 A CB -0.361 18.607 19.000 -0.054 0.000 0.801 234 A HN 0.620 nan 8.150 nan 0.000 0.455 235 A N -0.511 122.205 122.820 -0.173 0.000 2.119 235 A HA 0.403 4.723 4.320 -0.000 0.000 0.216 235 A C 1.469 178.660 177.584 -0.655 0.000 1.152 235 A CA 0.967 52.859 52.037 -0.241 0.000 0.708 235 A CB -0.766 18.204 19.000 -0.050 0.000 0.805 235 A HN 0.683 nan 8.150 nan 0.000 0.460 236 G N -0.097 108.190 108.800 -0.854 0.000 2.557 236 G HA2 0.489 4.449 3.960 -0.000 0.000 0.292 236 G HA3 0.489 4.449 3.960 -0.000 0.000 0.292 236 G C -2.402 172.136 174.900 -0.603 0.000 1.237 236 G CA -1.296 43.013 45.100 -1.318 0.000 0.978 236 G HN 0.191 nan 8.290 nan 0.000 0.498 237 P HA 0.245 nan 4.420 nan 0.000 0.272 237 P C -0.207 176.927 177.300 -0.277 0.000 1.230 237 P CA 0.041 62.941 63.100 -0.333 0.000 0.788 237 P CB 1.116 32.635 31.700 -0.303 0.000 0.949 238 T N -1.852 112.478 114.554 -0.373 0.000 2.916 238 T HA 0.744 5.094 4.350 -0.000 0.000 0.292 238 T C -0.771 173.639 174.700 -0.484 0.000 1.064 238 T CA -0.552 61.400 62.100 -0.246 0.000 1.011 238 T CB 0.995 69.784 68.868 -0.131 0.000 1.152 238 T HN 0.175 nan 8.240 nan 0.000 0.510 239 F N -0.262 119.603 119.950 -0.141 0.000 2.603 239 F HA 0.522 5.049 4.527 -0.000 0.000 0.317 239 F C -0.365 175.562 175.800 0.210 0.000 1.066 239 F CA -1.520 56.513 58.000 0.055 0.000 0.941 239 F CB 1.399 40.430 39.000 0.051 0.000 1.291 239 F HN 0.745 nan 8.300 nan 0.000 0.472 240 Y N 2.356 122.913 120.300 0.429 0.000 2.620 240 Y HA 0.076 4.626 4.550 -0.000 0.000 0.330 240 Y C 0.472 176.538 175.900 0.275 0.000 1.186 240 Y CA -0.053 58.240 58.100 0.322 0.000 1.467 240 Y CB 0.286 38.942 38.460 0.326 0.000 1.262 240 Y HN 0.466 nan 8.280 nan 0.000 0.550 241 N N 5.254 123.879 118.700 -0.125 0.000 2.555 241 N HA 0.129 4.869 4.740 -0.000 0.000 0.244 241 N C 0.481 175.797 175.510 -0.322 0.000 1.114 241 N CA 0.575 53.485 53.050 -0.233 0.000 0.963 241 N CB 0.813 39.081 38.487 -0.366 0.000 1.276 241 N HN 0.900 nan 8.380 nan 0.000 0.510 242 A N 4.199 126.874 122.820 -0.243 0.000 2.076 242 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 242 A C 2.068 179.408 177.584 -0.407 0.000 1.160 242 A CA 0.900 52.856 52.037 -0.136 0.000 0.653 242 A CB -0.284 18.576 19.000 -0.233 0.000 0.801 242 A HN 0.735 nan 8.150 nan 0.000 0.455 243 L N -0.357 120.408 121.223 -0.763 0.000 2.265 243 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 243 L C 2.650 178.738 176.870 -1.304 0.000 1.117 243 L CA 1.464 55.575 54.840 -1.214 0.000 0.782 243 L CB -0.540 40.411 42.059 -1.847 0.000 0.914 243 L HN 0.611 nan 8.230 nan 0.000 0.441 244 R N -0.152 119.815 120.500 -0.889 0.000 2.285 244 R HA -0.095 4.244 4.340 -0.000 0.000 0.213 244 R C 0.986 177.151 176.300 -0.224 0.000 1.068 244 R CA 0.882 56.738 56.100 -0.407 0.000 1.004 244 R CB -0.155 30.050 30.300 -0.159 0.000 0.873 244 R HN 0.298 nan 8.270 nan 0.000 0.467 245 E N 0.763 120.828 120.200 -0.225 0.000 2.498 245 E HA 0.227 4.577 4.350 -0.000 0.000 0.203 245 E C 0.106 176.608 176.600 -0.162 0.000 1.013 245 E CA 0.185 56.518 56.400 -0.112 0.000 0.927 245 E CB 1.078 30.770 29.700 -0.013 0.000 1.012 245 E HN 0.420 nan 8.360 nan 0.000 0.482 246 A N 1.781 124.438 122.820 -0.273 0.000 2.425 246 A HA 0.099 4.419 4.320 -0.000 0.000 0.242 246 A C 0.583 178.053 177.584 -0.189 0.000 1.077 246 A CA -0.320 51.574 52.037 -0.237 0.000 0.781 246 A CB 0.111 18.938 19.000 -0.288 0.000 1.020 246 A HN -0.019 nan 8.150 nan 0.000 0.494 247 N N 1.500 120.118 118.700 -0.138 0.000 2.895 247 N HA 0.183 4.923 4.740 -0.000 0.000 0.277 247 N C 0.338 175.759 175.510 -0.147 0.000 1.185 247 N CA 0.154 53.141 53.050 -0.106 0.000 1.106 247 N CB -0.490 37.963 38.487 -0.057 0.000 1.422 247 N HN 0.599 nan 8.380 nan 0.000 0.521 248 L N 0.351 121.423 121.223 -0.251 0.000 2.354 248 L HA 0.261 4.601 4.340 -0.000 0.000 0.212 248 L C 1.574 178.325 176.870 -0.198 0.000 1.091 248 L CA 0.454 55.029 54.840 -0.441 0.000 0.828 248 L CB -0.068 41.324 42.059 -1.111 0.000 0.973 248 L HN 0.551 nan 8.230 nan 0.000 0.461 249 G N -1.107 107.667 108.800 -0.042 0.000 2.148 249 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 249 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 249 G C -0.181 174.903 174.900 0.307 0.000 0.981 249 G CA -0.230 44.944 45.100 0.124 0.000 0.670 249 G HN 0.102 nan 8.290 nan 0.000 0.528 250 W N 1.246 122.594 121.300 0.081 0.000 2.253 250 W HA 0.706 5.366 4.660 -0.000 0.000 0.348 250 W C 1.205 177.780 176.519 0.093 0.000 1.229 250 W CA -0.783 56.608 57.345 0.077 0.000 1.335 250 W CB 0.412 29.915 29.460 0.072 0.000 1.165 250 W HN 0.519 nan 8.180 nan 0.000 0.631 251 S N -0.033 115.868 115.700 0.336 0.000 2.655 251 S HA 0.060 4.530 4.470 -0.000 0.000 0.265 251 S C 0.599 175.380 174.600 0.301 0.000 1.240 251 S CA -0.436 57.931 58.200 0.279 0.000 0.986 251 S CB 0.738 64.079 63.200 0.236 0.000 0.985 251 S HN 0.587 nan 8.310 nan 0.000 0.562 252 W N 1.050 122.436 121.300 0.143 0.000 2.335 252 W HA -0.070 4.590 4.660 -0.000 0.000 0.311 252 W C 2.198 178.782 176.519 0.109 0.000 1.213 252 W CA 1.796 59.216 57.345 0.124 0.000 1.274 252 W CB -0.199 29.319 29.460 0.097 0.000 1.148 252 W HN 0.778 nan 8.180 nan 0.000 0.498 253 E N 0.417 120.875 120.200 0.430 0.000 2.085 253 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 253 E C 1.867 178.470 176.600 0.004 0.000 0.994 253 E CA 1.926 58.471 56.400 0.242 0.000 0.801 253 E CB -0.610 29.237 29.700 0.245 0.000 0.743 253 E HN 0.565 nan 8.360 nan 0.000 0.453 254 E N 0.492 120.711 120.200 0.032 0.000 2.051 254 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 254 E C 2.383 178.989 176.600 0.011 0.000 0.991 254 E CA 0.753 57.121 56.400 -0.054 0.000 0.799 254 E CB -0.132 29.534 29.700 -0.056 0.000 0.748 254 E HN 0.182 nan 8.360 nan 0.000 0.449 255 L N 0.568 121.864 121.223 0.121 0.000 2.046 255 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 255 L C 2.599 179.382 176.870 -0.145 0.000 1.077 255 L CA 1.249 56.172 54.840 0.138 0.000 0.747 255 L CB -0.591 41.543 42.059 0.125 0.000 0.896 255 L HN 0.153 nan 8.230 nan 0.000 0.432 256 T N -0.883 113.434 114.554 -0.395 0.000 2.788 256 T HA -0.214 4.135 4.350 -0.000 0.000 0.268 256 T C 2.005 176.515 174.700 -0.317 0.000 1.044 256 T CA 1.300 63.101 62.100 -0.498 0.000 1.139 256 T CB -0.207 68.084 68.868 -0.961 0.000 0.867 256 T HN 0.273 nan 8.240 nan 0.000 0.454 257 R N 0.852 121.190 120.500 -0.271 0.000 2.092 257 R HA 0.067 4.407 4.340 -0.000 0.000 0.231 257 R C 2.414 178.533 176.300 -0.302 0.000 1.119 257 R CA 1.236 57.197 56.100 -0.233 0.000 0.970 257 R CB -0.281 29.906 30.300 -0.189 0.000 0.864 257 R HN 0.364 nan 8.270 nan 0.000 0.440 258 A N 0.011 122.565 122.820 -0.443 0.000 1.975 258 A HA 0.074 4.394 4.320 -0.000 0.000 0.215 258 A C 0.201 177.368 177.584 -0.694 0.000 1.170 258 A CA 0.430 52.059 52.037 -0.681 0.000 0.656 258 A CB 0.227 18.587 19.000 -1.067 0.000 0.821 258 A HN 0.276 nan 8.150 nan 0.000 0.449 259 F N 1.034 120.926 119.950 -0.096 0.000 2.449 259 F HA 0.323 4.850 4.527 -0.000 0.000 0.329 259 F C -2.550 173.096 175.800 -0.257 0.000 1.245 259 F CA -3.745 54.145 58.000 -0.182 0.000 1.193 259 F CB 0.365 39.230 39.000 -0.224 0.000 1.425 259 F HN -0.013 nan 8.300 nan 0.000 0.544 260 P HA 0.073 nan 4.420 nan 0.000 0.266 260 P C -0.134 177.128 177.300 -0.064 0.000 1.195 260 P CA 0.326 63.340 63.100 -0.144 0.000 0.768 260 P CB 1.798 33.379 31.700 -0.198 0.000 0.838 261 S N 2.343 118.011 115.700 -0.054 0.000 2.546 261 S HA 0.573 5.043 4.470 -0.000 0.000 0.272 261 S C -2.571 172.021 174.600 -0.013 0.000 1.140 261 S CA -1.144 57.041 58.200 -0.027 0.000 0.920 261 S CB 0.728 63.788 63.200 -0.233 0.000 1.083 261 S HN 0.319 nan 8.310 nan 0.000 0.476 262 P HA 0.570 nan 4.420 nan 0.000 0.277 262 P C -0.942 176.499 177.300 0.234 0.000 1.271 262 P CA -0.330 62.846 63.100 0.127 0.000 0.795 262 P CB 0.257 31.994 31.700 0.060 0.000 1.101 263 F N -2.730 117.261 119.950 0.067 0.000 2.692 263 F HA 0.612 5.139 4.527 -0.000 0.000 0.320 263 F C -0.988 174.920 175.800 0.180 0.000 1.123 263 F CA -1.236 56.827 58.000 0.104 0.000 0.961 263 F CB 0.632 39.724 39.000 0.153 0.000 1.383 263 F HN 0.101 nan 8.300 nan 0.000 0.483 264 S N 2.020 117.713 115.700 -0.012 0.000 2.452 264 S HA 0.418 4.888 4.470 -0.000 0.000 0.284 264 S C -0.601 173.844 174.600 -0.258 0.000 1.171 264 S CA -0.436 57.702 58.200 -0.104 0.000 1.064 264 S CB 0.851 64.088 63.200 0.063 0.000 0.967 264 S HN 0.665 nan 8.310 nan 0.000 0.484 265 L N 5.990 126.988 121.223 -0.375 0.000 2.462 265 L HA 0.303 4.643 4.340 -0.000 0.000 0.283 265 L C 0.497 177.319 176.870 -0.079 0.000 1.166 265 L CA 0.566 55.193 54.840 -0.356 0.000 0.964 265 L CB -0.833 40.868 42.059 -0.597 0.000 1.294 265 L HN 0.799 nan 8.230 nan 0.000 0.449 266 T N -0.125 114.445 114.554 0.028 0.000 2.887 266 T HA 0.427 4.777 4.350 -0.000 0.000 0.292 266 T C 1.108 175.802 174.700 -0.009 0.000 1.087 266 T CA -0.452 61.658 62.100 0.018 0.000 1.009 266 T CB 1.070 69.966 68.868 0.047 0.000 1.203 266 T HN -0.027 nan 8.240 nan 0.000 0.518 267 V N 0.877 120.740 119.914 -0.085 0.000 2.295 267 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 267 V C 2.546 178.550 176.094 -0.150 0.000 1.049 267 V CA 2.552 64.775 62.300 -0.128 0.000 1.024 267 V CB -1.083 30.617 31.823 -0.204 0.000 0.648 267 V HN 1.111 nan 8.190 nan 0.000 0.447 268 D N 0.429 120.689 120.400 -0.234 0.000 2.149 268 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 268 D C 2.060 178.435 176.300 0.126 0.000 0.990 268 D CA 1.554 55.515 54.000 -0.065 0.000 0.839 268 D CB -0.153 40.695 40.800 0.080 0.000 0.948 268 D HN 0.381 nan 8.370 nan 0.000 0.460 269 A N 0.503 123.385 122.820 0.103 0.000 1.877 269 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 269 A C 2.435 179.908 177.584 -0.185 0.000 1.186 269 A CA 2.285 54.294 52.037 -0.046 0.000 0.620 269 A CB -1.216 17.902 19.000 0.197 0.000 0.822 269 A HN 0.368 nan 8.150 nan 0.000 0.443 270 A N -0.710 122.090 122.820 -0.035 0.000 1.898 270 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 270 A C 2.245 179.910 177.584 0.136 0.000 1.181 270 A CA 1.742 53.794 52.037 0.026 0.000 0.620 270 A CB -0.925 18.092 19.000 0.027 0.000 0.819 270 A HN 0.379 nan 8.150 nan 0.000 0.442 271 V N 0.078 120.055 119.914 0.105 0.000 2.295 271 V HA -0.257 3.862 4.120 -0.000 0.000 0.246 271 V C 2.750 178.974 176.094 0.216 0.000 1.049 271 V CA 2.066 64.470 62.300 0.173 0.000 1.024 271 V CB -0.719 31.281 31.823 0.296 0.000 0.648 271 V HN 0.540 nan 8.190 nan 0.000 0.447 272 Q N -0.318 119.591 119.800 0.182 0.000 2.124 272 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 272 Q C 2.244 178.321 176.000 0.128 0.000 0.977 272 Q CA 1.561 57.472 55.803 0.181 0.000 0.850 272 Q CB -0.410 28.485 28.738 0.261 0.000 0.901 272 Q HN 0.708 nan 8.270 nan 0.000 0.429 273 Q N -0.609 119.178 119.800 -0.021 0.000 2.124 273 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 273 Q C 1.830 177.986 176.000 0.260 0.000 0.977 273 Q CA 1.319 57.138 55.803 0.027 0.000 0.850 273 Q CB -0.143 28.461 28.738 -0.223 0.000 0.901 273 Q HN 0.535 nan 8.270 nan 0.000 0.429 274 H N -0.098 119.079 119.070 0.178 0.000 2.357 274 H HA -0.030 4.526 4.556 -0.000 0.000 0.301 274 H C 1.743 177.159 175.328 0.147 0.000 1.082 274 H CA 1.089 57.253 56.048 0.193 0.000 1.342 274 H CB -0.004 29.848 29.762 0.149 0.000 1.389 274 H HN 0.121 nan 8.280 nan 0.000 0.511 275 L N -0.292 121.082 121.223 0.251 0.000 2.362 275 L HA -0.109 4.231 4.340 -0.000 0.000 0.219 275 L C 1.848 178.801 176.870 0.138 0.000 1.134 275 L CA 0.691 55.632 54.840 0.169 0.000 0.807 275 L CB -0.275 41.873 42.059 0.148 0.000 0.927 275 L HN 0.353 nan 8.230 nan 0.000 0.447 276 M N -1.173 118.531 119.600 0.173 0.000 2.557 276 M HA -0.037 4.443 4.480 -0.000 0.000 0.259 276 M C 0.287 176.668 176.300 0.136 0.000 1.086 276 M CA 0.818 56.211 55.300 0.156 0.000 1.096 276 M CB 0.062 32.800 32.600 0.230 0.000 1.424 276 M HN 0.141 nan 8.290 nan 0.000 0.488 277 M N 1.004 120.666 119.600 0.102 0.000 2.264 277 M HA 0.225 4.705 4.480 -0.000 0.000 0.352 277 M C -0.065 176.255 176.300 0.034 0.000 1.173 277 M CA -0.113 55.211 55.300 0.040 0.000 1.075 277 M CB 0.773 33.296 32.600 -0.127 0.000 1.621 277 M HN 0.074 nan 8.290 nan 0.000 0.457 278 E N 0.778 120.997 120.200 0.032 0.000 2.392 278 E HA 0.365 4.714 4.350 -0.000 0.000 0.264 278 E C 0.953 177.568 176.600 0.025 0.000 1.024 278 E CA 0.442 56.857 56.400 0.025 0.000 0.903 278 E CB 0.319 30.030 29.700 0.019 0.000 0.963 278 E HN 0.954 nan 8.360 nan 0.000 0.432 279 G N 1.440 110.256 108.800 0.028 0.000 2.143 279 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 279 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 279 G C 0.002 174.923 174.900 0.035 0.000 0.981 279 G CA -0.010 45.106 45.100 0.026 0.000 0.665 279 G HN 0.376 nan 8.290 nan 0.000 0.528 280 V N 2.719 122.662 119.914 0.048 0.000 2.266 280 V HA 0.402 4.522 4.120 -0.000 0.000 0.271 280 V C -1.580 174.560 176.094 0.077 0.000 1.032 280 V CA -1.413 60.932 62.300 0.076 0.000 0.806 280 V CB 1.428 33.315 31.823 0.107 0.000 1.052 280 V HN 0.266 nan 8.190 nan 0.000 0.449 281 P HA 0.143 nan 4.420 nan 0.000 0.271 281 P C 1.136 178.477 177.300 0.068 0.000 1.216 281 P CA 0.064 63.195 63.100 0.052 0.000 0.771 281 P CB 1.380 33.099 31.700 0.031 0.000 0.864 282 S N 2.883 118.621 115.700 0.063 0.000 2.383 282 S HA -0.224 4.246 4.470 -0.000 0.000 0.229 282 S C 1.902 176.546 174.600 0.073 0.000 1.030 282 S CA 1.123 59.364 58.200 0.069 0.000 1.002 282 S CB -1.368 61.861 63.200 0.049 0.000 0.829 282 S HN 0.515 nan 8.310 nan 0.000 0.467 283 A N 1.700 124.557 122.820 0.062 0.000 2.131 283 A HA -0.026 4.294 4.320 -0.000 0.000 0.220 283 A C 2.166 179.827 177.584 0.129 0.000 1.158 283 A CA 1.375 53.458 52.037 0.078 0.000 0.665 283 A CB -0.447 18.581 19.000 0.048 0.000 0.795 283 A HN 0.645 nan 8.150 nan 0.000 0.460 284 K N -0.849 119.616 120.400 0.108 0.000 2.379 284 K HA 0.265 4.585 4.320 -0.000 0.000 0.194 284 K C -0.238 176.488 176.600 0.209 0.000 1.031 284 K CA -0.014 56.357 56.287 0.140 0.000 1.037 284 K CB 0.247 32.776 32.500 0.049 0.000 0.824 284 K HN 0.459 nan 8.250 nan 0.000 0.516 285 I N 2.135 122.791 120.570 0.144 0.000 2.416 285 I HA 0.057 4.227 4.170 -0.000 0.000 0.288 285 I C -0.295 175.869 176.117 0.079 0.000 1.051 285 I CA -0.468 60.887 61.300 0.092 0.000 1.375 285 I CB 1.209 39.248 38.000 0.064 0.000 1.407 285 I HN -0.285 nan 8.210 nan 0.000 0.516 286 V N 7.445 127.382 119.914 0.038 0.000 2.540 286 V HA 0.315 4.435 4.120 -0.000 0.000 0.302 286 V C 0.046 176.150 176.094 0.016 0.000 1.035 286 V CA -0.696 61.597 62.300 -0.011 0.000 0.873 286 V CB 1.909 33.661 31.823 -0.117 0.000 0.992 286 V HN 0.696 nan 8.190 nan 0.000 0.428 287 M N 4.181 123.814 119.600 0.054 0.000 2.120 287 M HA 0.499 4.979 4.480 -0.000 0.000 0.354 287 M C 0.549 176.914 176.300 0.108 0.000 1.287 287 M CA -0.122 55.222 55.300 0.075 0.000 1.103 287 M CB 0.483 33.151 32.600 0.114 0.000 1.623 287 M HN 0.818 nan 8.290 nan 0.000 0.471 288 G N 4.194 113.064 108.800 0.117 0.000 2.444 288 G HA2 0.524 4.484 3.960 -0.000 0.000 0.268 288 G HA3 0.524 4.484 3.960 -0.000 0.000 0.268 288 G C -0.786 174.346 174.900 0.386 0.000 1.203 288 G CA -0.527 44.739 45.100 0.276 0.000 0.835 288 G HN 0.811 nan 8.290 nan 0.000 0.543 289 V N -0.458 119.745 119.914 0.481 0.000 2.962 289 V HA 0.892 5.012 4.120 -0.000 0.000 0.313 289 V C -2.724 173.638 176.094 0.446 0.000 1.099 289 V CA -2.681 59.893 62.300 0.457 0.000 0.971 289 V CB 2.623 34.572 31.823 0.211 0.000 1.028 289 V HN 0.656 nan 8.190 nan 0.000 0.430 290 P HA 0.484 nan 4.420 nan 0.000 0.296 290 P C -0.877 176.625 177.300 0.337 0.000 1.301 290 P CA -0.362 62.718 63.100 -0.034 0.000 0.862 290 P CB 1.599 32.896 31.700 -0.672 0.000 1.046 291 F N 2.085 122.071 119.950 0.059 0.000 2.668 291 F HA 0.244 4.771 4.527 -0.000 0.000 0.297 291 F C 0.324 176.192 175.800 0.113 0.000 1.124 291 F CA -0.543 57.495 58.000 0.064 0.000 1.353 291 F CB -0.709 38.296 39.000 0.008 0.000 0.992 291 F HN 0.241 nan 8.300 nan 0.000 0.524 292 Y N -2.626 117.820 120.300 0.243 0.000 2.615 292 Y HA 0.858 5.408 4.550 -0.000 0.000 0.341 292 Y C -0.186 175.810 175.900 0.160 0.000 1.089 292 Y CA -2.353 55.836 58.100 0.148 0.000 1.049 292 Y CB 0.857 39.380 38.460 0.104 0.000 1.296 292 Y HN -0.106 nan 8.280 nan 0.000 0.470 293 G N 1.012 109.908 108.800 0.160 0.000 2.511 293 G HA2 0.711 4.671 3.960 -0.000 0.000 0.318 293 G HA3 0.711 4.671 3.960 -0.000 0.000 0.318 293 G C -1.527 173.483 174.900 0.184 0.000 1.210 293 G CA -1.543 43.629 45.100 0.120 0.000 0.969 293 G HN 0.664 nan 8.290 nan 0.000 0.484 294 R N -0.305 120.278 120.500 0.138 0.000 2.445 294 R HA 0.646 4.986 4.340 -0.000 0.000 0.308 294 R C -0.406 175.922 176.300 0.048 0.000 0.961 294 R CA -0.492 55.652 56.100 0.073 0.000 0.862 294 R CB 2.129 32.463 30.300 0.058 0.000 1.144 294 R HN 0.629 nan 8.270 nan 0.000 0.447 295 A N 3.105 125.917 122.820 -0.012 0.000 2.340 295 A HA 0.799 5.119 4.320 -0.000 0.000 0.331 295 A C -1.203 176.501 177.584 0.200 0.000 1.140 295 A CA -0.466 51.685 52.037 0.189 0.000 0.801 295 A CB 0.716 19.833 19.000 0.194 0.000 1.234 295 A HN 0.558 nan 8.150 nan 0.000 0.469 296 F N 0.510 120.630 119.950 0.283 0.000 2.565 296 F HA 0.551 5.078 4.527 -0.000 0.000 0.313 296 F C 0.410 176.167 175.800 -0.072 0.000 1.091 296 F CA -0.541 57.522 58.000 0.104 0.000 0.915 296 F CB 2.464 41.446 39.000 -0.031 0.000 1.208 296 F HN 0.713 nan 8.300 nan 0.000 0.453 297 K N -0.170 120.074 120.400 -0.260 0.000 2.306 297 K HA 0.817 5.137 4.320 -0.000 0.000 0.236 297 K C 0.474 176.977 176.600 -0.161 0.000 1.013 297 K CA -0.595 55.388 56.287 -0.508 0.000 0.857 297 K CB 1.867 33.518 32.500 -1.416 0.000 1.214 297 K HN 0.909 nan 8.250 nan 0.000 0.449 298 G N -0.050 108.668 108.800 -0.138 0.000 2.176 298 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.252 298 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.252 298 G C 0.029 174.943 174.900 0.024 0.000 1.024 298 G CA 0.219 45.289 45.100 -0.050 0.000 0.755 298 G HN 0.960 nan 8.290 nan 0.000 0.507 299 V N -2.341 117.612 119.914 0.065 0.000 2.904 299 V HA 0.885 5.005 4.120 -0.000 0.000 0.305 299 V C 0.632 176.775 176.094 0.081 0.000 1.067 299 V CA 0.080 62.419 62.300 0.066 0.000 1.044 299 V CB 1.706 33.575 31.823 0.076 0.000 1.050 299 V HN 0.481 nan 8.190 nan 0.000 0.475 300 S N 1.471 117.186 115.700 0.025 0.000 2.722 300 S HA 0.797 5.267 4.470 -0.000 0.000 0.292 300 S C 0.332 174.937 174.600 0.009 0.000 1.135 300 S CA 0.029 58.245 58.200 0.027 0.000 1.003 300 S CB 1.484 64.672 63.200 -0.019 0.000 1.067 300 S HN 1.387 nan 8.310 nan 0.000 0.546 301 G N -1.193 107.624 108.800 0.029 0.000 2.511 301 G HA2 0.552 4.512 3.960 -0.000 0.000 0.316 301 G HA3 0.552 4.512 3.960 -0.000 0.000 0.316 301 G C 0.759 175.606 174.900 -0.088 0.000 1.210 301 G CA -0.082 45.003 45.100 -0.024 0.000 0.969 301 G HN 1.281 nan 8.290 nan 0.000 0.492 302 G N -0.478 108.253 108.800 -0.115 0.000 2.612 302 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.200 302 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.200 302 G C 0.601 175.434 174.900 -0.113 0.000 1.053 302 G CA 0.328 45.377 45.100 -0.085 0.000 0.707 302 G HN 0.668 nan 8.290 nan 0.000 0.497 303 N N 1.170 119.750 118.700 -0.200 0.000 2.433 303 N HA 0.385 5.125 4.740 -0.000 0.000 0.270 303 N C 1.195 176.523 175.510 -0.303 0.000 1.354 303 N CA 0.782 53.704 53.050 -0.213 0.000 0.889 303 N CB 0.997 39.341 38.487 -0.238 0.000 1.285 303 N HN 1.474 nan 8.380 nan 0.000 0.503 304 G N 0.837 109.392 108.800 -0.408 0.000 2.225 304 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.267 304 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.267 304 G C 1.042 175.574 174.900 -0.613 0.000 1.024 304 G CA 0.847 45.608 45.100 -0.565 0.000 0.784 304 G HN 0.758 nan 8.290 nan 0.000 0.507 305 G N -1.962 106.400 108.800 -0.730 0.000 2.241 305 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 305 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 305 G C 0.429 174.721 174.900 -1.013 0.000 0.998 305 G CA 0.901 45.741 45.100 -0.433 0.000 0.621 305 G HN 1.250 nan 8.290 nan 0.000 0.519 306 Q N -0.546 118.589 119.800 -1.108 0.000 2.352 306 Q HA 0.479 4.819 4.340 -0.000 0.000 0.260 306 Q C 0.405 175.751 176.000 -1.091 0.000 0.976 306 Q CA -0.343 54.502 55.803 -1.598 0.000 0.881 306 Q CB 0.303 27.954 28.738 -1.811 0.000 1.235 306 Q HN 0.669 nan 8.270 nan 0.000 0.419 307 Y N -1.414 118.492 120.300 -0.656 0.000 3.389 307 Y HA -0.260 4.290 4.550 -0.000 0.000 0.213 307 Y C -0.015 175.685 175.900 -0.333 0.000 1.272 307 Y CA 0.697 58.554 58.100 -0.406 0.000 1.444 307 Y CB -2.351 35.937 38.460 -0.286 0.000 1.445 307 Y HN 0.514 nan 8.280 nan 0.000 0.583 308 S N -0.321 115.208 115.700 -0.286 0.000 2.648 308 S HA 0.834 5.304 4.470 -0.000 0.000 0.305 308 S C 0.371 174.896 174.600 -0.126 0.000 1.094 308 S CA -0.091 57.989 58.200 -0.200 0.000 0.983 308 S CB 1.397 64.453 63.200 -0.239 0.000 1.101 308 S HN 0.577 nan 8.310 nan 0.000 0.514 309 S N 1.240 116.896 115.700 -0.074 0.000 2.614 309 S HA 0.629 5.099 4.470 -0.000 0.000 0.265 309 S C -0.335 174.271 174.600 0.011 0.000 1.303 309 S CA -0.203 57.965 58.200 -0.053 0.000 1.000 309 S CB 0.202 63.355 63.200 -0.078 0.000 0.935 309 S HN 1.097 nan 8.310 nan 0.000 0.551 310 H N -2.450 116.596 119.070 -0.039 0.000 2.960 310 H HA 0.673 5.229 4.556 -0.000 0.000 0.323 310 H C -0.729 174.603 175.328 0.006 0.000 1.326 310 H CA -0.510 55.534 56.048 -0.006 0.000 1.124 310 H CB 0.885 30.694 29.762 0.079 0.000 1.853 310 H HN 0.564 nan 8.280 nan 0.000 0.536 311 S N -0.349 115.385 115.700 0.056 0.000 2.661 311 S HA 0.264 4.734 4.470 -0.000 0.000 0.245 311 S C -0.657 174.004 174.600 0.101 0.000 1.117 311 S CA -0.477 57.716 58.200 -0.012 0.000 1.091 311 S CB -0.667 62.501 63.200 -0.053 0.000 0.887 311 S HN 0.651 nan 8.310 nan 0.000 0.491 312 T N 4.471 119.265 114.554 0.400 0.000 2.771 312 T HA 0.456 4.806 4.350 -0.000 0.000 0.291 312 T C -2.743 172.157 174.700 0.333 0.000 0.954 312 T CA -1.287 61.032 62.100 0.365 0.000 1.045 312 T CB 0.886 69.957 68.868 0.339 0.000 0.917 312 T HN 0.172 nan 8.240 nan 0.000 0.484 313 P HA 0.234 nan 4.420 nan 0.000 0.268 313 P C 0.854 178.316 177.300 0.271 0.000 1.204 313 P CA -0.136 63.108 63.100 0.240 0.000 0.768 313 P CB 0.525 32.351 31.700 0.210 0.000 0.842 314 G N 1.631 110.574 108.800 0.237 0.000 3.020 314 G HA2 0.014 3.974 3.960 -0.000 0.000 0.217 314 G HA3 0.014 3.974 3.960 -0.000 0.000 0.217 314 G C 0.142 175.190 174.900 0.246 0.000 1.144 314 G CA 0.022 45.290 45.100 0.281 0.000 0.760 314 G HN 0.408 nan 8.290 nan 0.000 0.548 315 E N 1.221 121.532 120.200 0.186 0.000 2.390 315 E HA 0.375 4.725 4.350 -0.000 0.000 0.261 315 E C -0.784 175.909 176.600 0.155 0.000 1.076 315 E CA 0.174 56.662 56.400 0.146 0.000 0.905 315 E CB 0.863 30.623 29.700 0.100 0.000 0.984 315 E HN 0.023 nan 8.360 nan 0.000 0.427 316 D N 2.185 122.666 120.400 0.134 0.000 2.505 316 D HA 0.298 4.938 4.640 -0.000 0.000 0.249 316 D C -1.967 174.406 176.300 0.122 0.000 1.082 316 D CA -1.259 52.823 54.000 0.136 0.000 0.839 316 D CB 1.150 42.030 40.800 0.134 0.000 1.317 316 D HN 0.287 nan 8.370 nan 0.000 0.497 317 P HA 0.134 nan 4.420 nan 0.000 0.276 317 P C -0.410 176.990 177.300 0.167 0.000 1.261 317 P CA -0.532 62.650 63.100 0.137 0.000 0.800 317 P CB 0.671 32.441 31.700 0.118 0.000 1.066 318 Y N 2.627 122.972 120.300 0.075 0.000 2.804 318 Y HA -0.004 4.546 4.550 -0.000 0.000 0.338 318 Y C -1.113 174.843 175.900 0.093 0.000 1.252 318 Y CA -1.235 56.921 58.100 0.092 0.000 1.576 318 Y CB 0.289 38.805 38.460 0.094 0.000 1.223 318 Y HN 0.245 nan 8.280 nan 0.000 0.536 319 P HA 0.049 nan 4.420 nan 0.000 0.249 319 P C -0.643 176.437 177.300 -0.366 0.000 1.593 319 P CA 0.415 63.363 63.100 -0.252 0.000 0.896 319 P CB 0.223 31.848 31.700 -0.125 0.000 1.581 320 S N -1.918 113.413 115.700 -0.614 0.000 2.672 320 S HA 0.429 4.899 4.470 -0.000 0.000 0.271 320 S C -0.141 174.320 174.600 -0.232 0.000 1.171 320 S CA -0.239 57.705 58.200 -0.426 0.000 0.817 320 S CB 1.266 64.187 63.200 -0.464 0.000 1.150 320 S HN -0.133 nan 8.310 nan 0.000 0.478 321 T N 0.841 115.289 114.554 -0.177 0.000 3.170 321 T HA 0.300 4.650 4.350 -0.000 0.000 0.288 321 T C -0.780 173.495 174.700 -0.708 0.000 0.992 321 T CA -0.113 61.781 62.100 -0.344 0.000 0.909 321 T CB -0.355 68.401 68.868 -0.187 0.000 1.133 321 T HN 0.531 nan 8.240 nan 0.000 0.530 322 D N 1.597 121.832 120.400 -0.275 0.000 2.352 322 D HA 0.120 4.760 4.640 -0.000 0.000 0.245 322 D C -1.008 175.223 176.300 -0.116 0.000 1.224 322 D CA -0.301 53.627 54.000 -0.120 0.000 0.879 322 D CB 0.076 40.980 40.800 0.173 0.000 1.057 322 D HN 0.233 nan 8.370 nan 0.000 0.491 323 Y N 4.878 125.189 120.300 0.019 0.000 2.751 323 Y HA 0.173 4.723 4.550 -0.000 0.000 0.333 323 Y C 0.716 176.511 175.900 -0.175 0.000 1.122 323 Y CA -1.240 56.717 58.100 -0.238 0.000 1.367 323 Y CB -0.064 38.285 38.460 -0.184 0.000 1.242 323 Y HN 0.527 nan 8.280 nan 0.000 0.505 324 W N 1.401 122.757 121.300 0.093 0.000 3.290 324 W HA 0.255 4.915 4.660 -0.000 0.000 0.287 324 W C -0.659 175.854 176.519 -0.011 0.000 1.288 324 W CA -0.456 56.907 57.345 0.029 0.000 1.725 324 W CB 0.102 29.581 29.460 0.032 0.000 1.103 324 W HN 0.319 nan 8.180 nan 0.000 0.670 325 L N 3.242 124.413 121.223 -0.087 0.000 2.356 325 L HA 0.247 4.587 4.340 -0.000 0.000 0.282 325 L C 0.332 177.202 176.870 0.001 0.000 1.132 325 L CA -0.696 54.155 54.840 0.019 0.000 0.923 325 L CB 0.226 42.145 42.059 -0.234 0.000 1.278 325 L HN -0.209 nan 8.230 nan 0.000 0.436 326 V N 5.840 125.788 119.914 0.058 0.000 2.625 326 V HA 0.180 4.300 4.120 -0.000 0.000 0.305 326 V C 1.598 177.581 176.094 -0.185 0.000 1.055 326 V CA 1.263 63.542 62.300 -0.034 0.000 1.209 326 V CB -0.112 31.684 31.823 -0.046 0.000 0.877 326 V HN 1.066 nan 8.190 nan 0.000 0.489 327 G N 3.001 111.514 108.800 -0.479 0.000 2.199 327 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 327 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 327 G C 0.565 175.169 174.900 -0.492 0.000 0.982 327 G CA 0.063 44.563 45.100 -1.001 0.000 0.632 327 G HN 1.025 nan 8.290 nan 0.000 0.529 328 C N 2.428 121.543 119.300 -0.307 0.000 2.262 328 C HA 0.565 5.025 4.460 -0.000 0.000 0.413 328 C C 1.890 176.750 174.990 -0.217 0.000 1.019 328 C CA 0.232 59.097 59.018 -0.254 0.000 1.320 328 C CB -1.442 26.146 27.740 -0.253 0.000 1.657 328 C HN 0.562 nan 8.230 nan 0.000 0.510 329 E N 1.213 121.304 120.200 -0.180 0.000 2.110 329 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 329 E C 1.794 178.299 176.600 -0.158 0.000 0.988 329 E CA 1.230 57.546 56.400 -0.141 0.000 0.804 329 E CB 0.104 29.749 29.700 -0.092 0.000 0.745 329 E HN 0.804 nan 8.360 nan 0.000 0.458 330 E N 0.239 120.346 120.200 -0.155 0.000 2.118 330 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 330 E C 1.994 178.467 176.600 -0.212 0.000 0.992 330 E CA 1.179 57.489 56.400 -0.150 0.000 0.804 330 E CB -0.023 29.602 29.700 -0.126 0.000 0.741 330 E HN 0.257 nan 8.360 nan 0.000 0.458 331 C N -0.436 118.704 119.300 -0.268 0.000 2.425 331 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 331 C C 2.556 177.215 174.990 -0.551 0.000 1.280 331 C CA 0.260 59.053 59.018 -0.375 0.000 1.744 331 C CB -0.688 26.809 27.740 -0.405 0.000 1.989 331 C HN 0.295 nan 8.230 nan 0.000 0.491 332 V N 1.158 120.773 119.914 -0.498 0.000 2.307 332 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 332 V C 2.718 178.539 176.094 -0.455 0.000 1.045 332 V CA 2.091 64.008 62.300 -0.638 0.000 1.024 332 V CB -0.759 30.901 31.823 -0.272 0.000 0.651 332 V HN 0.529 nan 8.190 nan 0.000 0.449 333 R N 0.419 120.759 120.500 -0.267 0.000 2.091 333 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 333 R C 1.441 177.640 176.300 -0.169 0.000 1.136 333 R CA 2.176 58.175 56.100 -0.168 0.000 0.959 333 R CB -0.278 29.956 30.300 -0.111 0.000 0.856 333 R HN 0.471 nan 8.270 nan 0.000 0.437 334 D N 0.461 120.737 120.400 -0.206 0.000 2.339 334 D HA 0.039 4.679 4.640 -0.000 0.000 0.217 334 D C -0.240 175.943 176.300 -0.195 0.000 1.050 334 D CA 0.217 54.123 54.000 -0.157 0.000 0.856 334 D CB 0.298 41.027 40.800 -0.119 0.000 0.922 334 D HN 0.197 nan 8.370 nan 0.000 0.518 335 K N 1.202 121.388 120.400 -0.358 0.000 3.257 335 K HA -0.183 4.137 4.320 -0.000 0.000 0.270 335 K C -0.582 175.898 176.600 -0.199 0.000 0.984 335 K CA 0.532 56.594 56.287 -0.375 0.000 0.739 335 K CB -1.201 31.292 32.500 -0.012 0.000 1.351 335 K HN 0.125 nan 8.250 nan 0.000 0.463 336 D N -0.545 119.599 120.400 -0.428 0.000 2.484 336 D HA 0.100 4.739 4.640 -0.000 0.000 0.206 336 D C -2.371 173.551 176.300 -0.630 0.000 1.322 336 D CA -1.395 52.302 54.000 -0.504 0.000 0.913 336 D CB 1.498 42.144 40.800 -0.256 0.000 1.559 336 D HN -0.110 nan 8.370 nan 0.000 0.565 337 P HA 0.153 nan 4.420 nan 0.000 0.257 337 P C 0.646 177.429 177.300 -0.861 0.000 1.281 337 P CA -0.001 62.511 63.100 -0.981 0.000 0.826 337 P CB 0.375 31.116 31.700 -1.597 0.000 1.237 338 R N -0.506 119.656 120.500 -0.564 0.000 2.300 338 R HA 0.350 4.690 4.340 -0.000 0.000 0.199 338 R C 0.872 177.076 176.300 -0.160 0.000 0.920 338 R CA 0.121 56.067 56.100 -0.255 0.000 1.046 338 R CB 0.257 30.486 30.300 -0.118 0.000 0.984 338 R HN 0.248 nan 8.270 nan 0.000 0.493 339 I N -0.306 120.159 120.570 -0.174 0.000 2.722 339 I HA 0.552 4.722 4.170 -0.000 0.000 0.295 339 I C -1.866 174.197 176.117 -0.090 0.000 1.161 339 I CA -0.883 60.378 61.300 -0.065 0.000 1.032 339 I CB 2.046 40.011 38.000 -0.058 0.000 1.244 339 I HN -0.069 nan 8.210 nan 0.000 0.421 340 A N 4.642 127.452 122.820 -0.017 0.000 2.488 340 A HA 0.672 4.992 4.320 -0.000 0.000 0.298 340 A C -0.526 177.062 177.584 0.006 0.000 1.044 340 A CA -0.306 51.688 52.037 -0.071 0.000 0.693 340 A CB 1.469 20.369 19.000 -0.167 0.000 1.272 340 A HN 0.809 nan 8.150 nan 0.000 0.402 341 S N 1.176 116.865 115.700 -0.018 0.000 2.584 341 S HA 0.199 4.669 4.470 -0.000 0.000 0.270 341 S C 0.876 175.459 174.600 -0.029 0.000 1.346 341 S CA 0.396 58.611 58.200 0.025 0.000 1.018 341 S CB 0.097 63.277 63.200 -0.033 0.000 0.899 341 S HN 1.225 nan 8.310 nan 0.000 0.542 342 Y N 1.903 122.161 120.300 -0.070 0.000 2.224 342 Y HA -0.154 4.396 4.550 -0.000 0.000 0.289 342 Y C 2.697 178.508 175.900 -0.148 0.000 1.146 342 Y CA 2.035 60.056 58.100 -0.132 0.000 1.182 342 Y CB -0.357 37.991 38.460 -0.188 0.000 0.983 342 Y HN 0.829 nan 8.280 nan 0.000 0.524 343 R N 0.012 120.429 120.500 -0.139 0.000 2.096 343 R HA -0.291 4.049 4.340 -0.000 0.000 0.240 343 R C 2.391 178.546 176.300 -0.241 0.000 1.139 343 R CA 2.179 58.180 56.100 -0.165 0.000 0.952 343 R CB -0.423 29.851 30.300 -0.044 0.000 0.854 343 R HN 0.420 nan 8.270 nan 0.000 0.436 344 Q N 0.483 120.158 119.800 -0.209 0.000 2.079 344 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 344 Q C 2.055 177.871 176.000 -0.306 0.000 0.974 344 Q CA 1.654 57.328 55.803 -0.214 0.000 0.840 344 Q CB -0.197 28.432 28.738 -0.182 0.000 0.898 344 Q HN 0.488 nan 8.270 nan 0.000 0.430 345 L N 0.212 121.190 121.223 -0.408 0.000 2.046 345 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 345 L C 2.526 179.071 176.870 -0.543 0.000 1.077 345 L CA 1.744 56.262 54.840 -0.537 0.000 0.747 345 L CB -0.560 41.091 42.059 -0.680 0.000 0.896 345 L HN 0.417 nan 8.230 nan 0.000 0.432 346 E N 0.185 119.999 120.200 -0.644 0.000 2.058 346 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 346 E C 2.201 178.643 176.600 -0.263 0.000 0.997 346 E CA 1.488 57.579 56.400 -0.514 0.000 0.801 346 E CB 0.044 29.386 29.700 -0.597 0.000 0.746 346 E HN 0.500 nan 8.360 nan 0.000 0.450 347 Q N -0.310 119.363 119.800 -0.212 0.000 2.124 347 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 347 Q C 2.218 178.224 176.000 0.010 0.000 0.977 347 Q CA 1.736 57.490 55.803 -0.081 0.000 0.850 347 Q CB -0.052 28.650 28.738 -0.060 0.000 0.901 347 Q HN 0.371 nan 8.270 nan 0.000 0.429 348 M N -0.040 119.518 119.600 -0.069 0.000 2.117 348 M HA -0.181 4.298 4.480 -0.000 0.000 0.262 348 M C 2.084 178.476 176.300 0.153 0.000 1.065 348 M CA 1.286 56.616 55.300 0.050 0.000 1.114 348 M CB -0.177 32.247 32.600 -0.294 0.000 1.361 348 M HN 0.252 nan 8.290 nan 0.000 0.408 349 L N 0.413 121.600 121.223 -0.060 0.000 2.131 349 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 349 L C 2.528 179.416 176.870 0.030 0.000 1.092 349 L CA 1.499 56.328 54.840 -0.017 0.000 0.759 349 L CB -0.343 41.651 42.059 -0.108 0.000 0.903 349 L HN 0.508 nan 8.230 nan 0.000 0.435 350 Q N -1.773 118.031 119.800 0.005 0.000 2.319 350 Q HA 0.039 4.379 4.340 -0.000 0.000 0.202 350 Q C 1.356 177.339 176.000 -0.027 0.000 0.896 350 Q CA 0.680 56.477 55.803 -0.010 0.000 0.942 350 Q CB 0.186 28.908 28.738 -0.026 0.000 1.083 350 Q HN 0.323 nan 8.270 nan 0.000 0.510 351 G N 1.695 110.492 108.800 -0.005 0.000 3.233 351 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.227 351 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.227 351 G C 0.236 174.847 174.900 -0.481 0.000 1.175 351 G CA -0.139 44.837 45.100 -0.207 0.000 0.781 351 G HN 0.490 nan 8.290 nan 0.000 0.542 352 N N -1.085 117.482 118.700 -0.221 0.000 2.714 352 N HA -0.236 4.504 4.740 -0.000 0.000 0.253 352 N C -0.106 175.237 175.510 -0.278 0.000 1.024 352 N CA 0.345 53.272 53.050 -0.205 0.000 0.726 352 N CB -1.572 36.796 38.487 -0.198 0.000 0.908 352 N HN 0.416 nan 8.380 nan 0.000 0.542 353 Y N -0.895 119.438 120.300 0.056 0.000 2.458 353 Y HA 0.383 4.933 4.550 -0.000 0.000 0.256 353 Y C 2.009 177.842 175.900 -0.111 0.000 1.159 353 Y CA 0.507 58.645 58.100 0.063 0.000 1.261 353 Y CB 0.463 39.062 38.460 0.233 0.000 1.119 353 Y HN 0.410 nan 8.280 nan 0.000 0.524 354 G N -1.216 107.518 108.800 -0.111 0.000 2.163 354 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.213 354 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.213 354 G C -0.317 174.184 174.900 -0.664 0.000 0.991 354 G CA -0.606 44.196 45.100 -0.497 0.000 0.653 354 G HN 0.226 nan 8.290 nan 0.000 0.518 355 Y N 1.025 121.257 120.300 -0.113 0.000 2.301 355 Y HA 0.598 5.148 4.550 -0.000 0.000 0.325 355 Y C 0.987 176.857 175.900 -0.050 0.000 1.203 355 Y CA -0.118 57.951 58.100 -0.052 0.000 1.255 355 Y CB 0.910 39.396 38.460 0.043 0.000 1.232 355 Y HN 0.202 nan 8.280 nan 0.000 0.501 356 Q N 2.640 122.524 119.800 0.139 0.000 2.322 356 Q HA 0.383 4.723 4.340 -0.000 0.000 0.265 356 Q C -0.670 175.391 176.000 0.102 0.000 0.985 356 Q CA -1.008 54.852 55.803 0.096 0.000 0.849 356 Q CB 2.341 31.138 28.738 0.099 0.000 1.274 356 Q HN 0.536 nan 8.270 nan 0.000 0.449 357 R N 3.593 124.133 120.500 0.066 0.000 2.308 357 R HA 0.484 4.824 4.340 -0.000 0.000 0.305 357 R C -1.178 175.099 176.300 -0.039 0.000 1.053 357 R CA -0.064 56.066 56.100 0.050 0.000 0.957 357 R CB 0.449 30.812 30.300 0.105 0.000 1.022 357 R HN 0.594 nan 8.270 nan 0.000 0.461 358 L N 3.271 124.341 121.223 -0.254 0.000 2.279 358 L HA 0.595 4.935 4.340 -0.000 0.000 0.262 358 L C -0.905 175.823 176.870 -0.237 0.000 1.019 358 L CA -1.006 53.607 54.840 -0.379 0.000 0.823 358 L CB 2.138 43.701 42.059 -0.827 0.000 1.358 358 L HN 0.638 nan 8.230 nan 0.000 0.432 359 W N 2.101 123.309 121.300 -0.152 0.000 2.781 359 W HA 0.328 4.988 4.660 -0.000 0.000 0.333 359 W C -1.457 175.190 176.519 0.213 0.000 1.047 359 W CA -0.534 56.841 57.345 0.050 0.000 1.236 359 W CB 1.937 31.400 29.460 0.005 0.000 1.394 359 W HN 0.449 nan 8.180 nan 0.000 0.466 360 N N 3.898 122.374 118.700 -0.374 0.000 2.426 360 N HA 0.025 4.765 4.740 -0.000 0.000 0.257 360 N C -0.046 175.058 175.510 -0.678 0.000 1.002 360 N CA 0.260 53.113 53.050 -0.328 0.000 0.942 360 N CB 1.319 39.584 38.487 -0.370 0.000 1.112 360 N HN 0.435 nan 8.380 nan 0.000 0.499 361 D N 2.462 122.722 120.400 -0.232 0.000 2.349 361 D HA 0.071 4.711 4.640 -0.000 0.000 0.224 361 D C 1.039 177.290 176.300 -0.081 0.000 1.029 361 D CA 0.691 54.657 54.000 -0.056 0.000 0.879 361 D CB 0.596 41.525 40.800 0.216 0.000 0.906 361 D HN 0.411 nan 8.370 nan 0.000 0.528 362 K N -0.879 119.449 120.400 -0.119 0.000 2.121 362 K HA 0.020 4.340 4.320 -0.000 0.000 0.203 362 K C 2.077 178.638 176.600 -0.065 0.000 1.041 362 K CA 1.290 57.547 56.287 -0.051 0.000 0.969 362 K CB -0.774 31.711 32.500 -0.025 0.000 0.799 362 K HN 0.236 nan 8.250 nan 0.000 0.456 363 T N -0.441 113.978 114.554 -0.226 0.000 3.055 363 T HA 0.008 4.358 4.350 -0.000 0.000 0.265 363 T C 0.488 174.943 174.700 -0.408 0.000 1.111 363 T CA 0.227 62.150 62.100 -0.295 0.000 1.118 363 T CB -0.058 68.503 68.868 -0.512 0.000 0.909 363 T HN 0.031 nan 8.240 nan 0.000 0.501 364 K N 2.140 122.191 120.400 -0.581 0.000 3.096 364 K HA -0.123 4.197 4.320 -0.000 0.000 0.266 364 K C 0.025 176.072 176.600 -0.921 0.000 1.043 364 K CA 1.273 57.106 56.287 -0.756 0.000 0.758 364 K CB -2.821 29.359 32.500 -0.533 0.000 1.260 364 K HN 0.900 nan 8.250 nan 0.000 0.481 365 T N -2.424 111.397 114.554 -1.221 0.000 2.903 365 T HA 0.715 5.065 4.350 -0.000 0.000 0.299 365 T C -2.943 171.302 174.700 -0.758 0.000 1.093 365 T CA -1.800 59.810 62.100 -0.816 0.000 1.002 365 T CB 3.770 72.389 68.868 -0.415 0.000 1.127 365 T HN -0.152 nan 8.240 nan 0.000 0.488 366 P HA 0.566 nan 4.420 nan 0.000 0.283 366 P C -1.691 175.650 177.300 0.067 0.000 1.271 366 P CA -0.540 62.527 63.100 -0.055 0.000 0.841 366 P CB 0.790 32.398 31.700 -0.153 0.000 1.122 367 Y N -1.894 118.471 120.300 0.109 0.000 2.624 367 Y HA 0.642 5.191 4.550 -0.000 0.000 0.334 367 Y C -1.726 174.329 175.900 0.258 0.000 1.155 367 Y CA -1.446 56.740 58.100 0.143 0.000 1.046 367 Y CB 0.556 39.029 38.460 0.021 0.000 1.316 367 Y HN 0.103 nan 8.280 nan 0.000 0.457 368 L N 2.683 124.042 121.223 0.226 0.000 2.334 368 L HA 0.566 4.906 4.340 -0.000 0.000 0.273 368 L C -1.405 175.711 176.870 0.410 0.000 1.013 368 L CA -1.142 53.823 54.840 0.208 0.000 0.816 368 L CB 1.966 44.068 42.059 0.071 0.000 1.278 368 L HN 0.768 nan 8.230 nan 0.000 0.431 369 Y N 1.895 122.368 120.300 0.288 0.000 2.406 369 Y HA 0.361 4.910 4.550 -0.000 0.000 0.340 369 Y C -0.969 175.092 175.900 0.269 0.000 0.975 369 Y CA -0.943 57.355 58.100 0.330 0.000 1.056 369 Y CB 1.224 39.855 38.460 0.285 0.000 1.210 369 Y HN 0.493 nan 8.280 nan 0.000 0.448 370 H N 5.973 124.826 119.070 -0.361 0.000 2.691 370 H HA 0.522 5.078 4.556 -0.000 0.000 0.281 370 H C 0.120 174.980 175.328 -0.780 0.000 1.121 370 H CA 0.540 56.288 56.048 -0.499 0.000 1.254 370 H CB 1.490 31.009 29.762 -0.405 0.000 1.390 370 H HN 0.964 nan 8.280 nan 0.000 0.491 371 A N 3.852 126.159 122.820 -0.856 0.000 1.933 371 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 371 A C 2.229 179.702 177.584 -0.185 0.000 1.175 371 A CA 1.475 53.153 52.037 -0.599 0.000 0.628 371 A CB -0.292 18.528 19.000 -0.300 0.000 0.814 371 A HN 0.785 nan 8.150 nan 0.000 0.444 372 Q N -0.468 119.256 119.800 -0.126 0.000 2.050 372 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 372 Q C 1.036 177.087 176.000 0.085 0.000 0.980 372 Q CA 1.916 57.727 55.803 0.013 0.000 0.840 372 Q CB -0.110 28.645 28.738 0.029 0.000 0.898 372 Q HN 0.642 nan 8.270 nan 0.000 0.424 373 N N -1.000 117.818 118.700 0.197 0.000 2.299 373 N HA 0.141 4.881 4.740 -0.000 0.000 0.187 373 N C -0.065 175.426 175.510 -0.032 0.000 1.099 373 N CA 0.871 53.909 53.050 -0.021 0.000 0.867 373 N CB 1.124 39.442 38.487 -0.282 0.000 0.974 373 N HN 0.380 nan 8.380 nan 0.000 0.477 374 G N 0.840 109.647 108.800 0.012 0.000 2.326 374 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.286 374 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.286 374 G C -0.573 174.384 174.900 0.096 0.000 1.096 374 G CA -0.073 45.066 45.100 0.064 0.000 1.003 374 G HN 0.214 nan 8.290 nan 0.000 0.503 375 L N -0.932 120.375 121.223 0.141 0.000 2.342 375 L HA 0.903 5.243 4.340 -0.000 0.000 0.271 375 L C -0.149 177.017 176.870 0.494 0.000 1.008 375 L CA -1.370 53.629 54.840 0.266 0.000 0.818 375 L CB 1.952 44.164 42.059 0.256 0.000 1.296 375 L HN 0.169 nan 8.230 nan 0.000 0.427 376 F N 2.097 122.243 119.950 0.327 0.000 2.556 376 F HA 0.748 5.275 4.527 -0.000 0.000 0.314 376 F C -1.309 174.705 175.800 0.357 0.000 1.106 376 F CA -0.652 57.540 58.000 0.321 0.000 0.911 376 F CB 1.813 40.866 39.000 0.088 0.000 1.190 376 F HN 0.057 nan 8.300 nan 0.000 0.448 377 V N 4.200 123.890 119.914 -0.373 0.000 2.577 377 V HA 0.477 4.597 4.120 -0.000 0.000 0.303 377 V C -0.468 175.312 176.094 -0.523 0.000 1.042 377 V CA -0.711 61.419 62.300 -0.284 0.000 0.872 377 V CB 1.759 33.504 31.823 -0.130 0.000 0.998 377 V HN 0.872 nan 8.190 nan 0.000 0.423 378 T N 5.026 119.394 114.554 -0.310 0.000 2.794 378 T HA 0.783 5.133 4.350 -0.000 0.000 0.280 378 T C -0.955 173.841 174.700 0.160 0.000 0.987 378 T CA -0.195 61.833 62.100 -0.121 0.000 0.993 378 T CB 0.674 69.528 68.868 -0.023 0.000 0.939 378 T HN 0.863 nan 8.240 nan 0.000 0.449 379 Y N 1.286 121.565 120.300 -0.034 0.000 2.764 379 Y HA 0.793 5.343 4.550 -0.000 0.000 0.331 379 Y C -1.643 174.243 175.900 -0.023 0.000 1.280 379 Y CA -1.619 56.454 58.100 -0.045 0.000 1.065 379 Y CB 0.429 38.862 38.460 -0.045 0.000 1.319 379 Y HN 0.507 nan 8.280 nan 0.000 0.453 380 D N 0.455 120.740 120.400 -0.190 0.000 2.433 380 D HA 0.532 5.172 4.640 -0.000 0.000 0.236 380 D C -1.337 174.635 176.300 -0.547 0.000 1.026 380 D CA -0.089 53.678 54.000 -0.389 0.000 0.884 380 D CB 1.849 42.541 40.800 -0.181 0.000 1.384 380 D HN 0.727 nan 8.370 nan 0.000 0.477 381 D N -0.845 119.108 120.400 -0.745 0.000 2.812 381 D HA 0.402 5.042 4.640 -0.000 0.000 0.318 381 D C 0.335 176.128 176.300 -0.844 0.000 1.234 381 D CA -0.770 52.793 54.000 -0.728 0.000 0.989 381 D CB 0.306 41.029 40.800 -0.127 0.000 1.442 381 D HN 0.276 nan 8.370 nan 0.000 0.537 382 A N -0.613 121.910 122.820 -0.496 0.000 2.019 382 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 382 A C 1.862 179.465 177.584 0.031 0.000 1.164 382 A CA 2.185 54.110 52.037 -0.186 0.000 0.644 382 A CB -0.842 18.101 19.000 -0.095 0.000 0.805 382 A HN 0.575 nan 8.150 nan 0.000 0.449 383 E N 0.495 120.679 120.200 -0.026 0.000 2.051 383 E HA -0.109 4.241 4.350 -0.000 0.000 0.189 383 E C 2.285 179.059 176.600 0.290 0.000 0.979 383 E CA 1.560 57.981 56.400 0.035 0.000 0.803 383 E CB -0.269 29.343 29.700 -0.147 0.000 0.761 383 E HN 0.646 nan 8.360 nan 0.000 0.451 384 S N -0.232 115.674 115.700 0.343 0.000 2.399 384 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 384 S C 1.774 176.662 174.600 0.479 0.000 1.022 384 S CA 0.714 59.199 58.200 0.475 0.000 0.983 384 S CB -0.571 62.722 63.200 0.155 0.000 0.803 384 S HN 0.189 nan 8.310 nan 0.000 0.480 385 F N 2.452 122.505 119.950 0.173 0.000 2.365 385 F HA 0.200 4.727 4.527 -0.000 0.000 0.300 385 F C 2.210 178.045 175.800 0.059 0.000 1.090 385 F CA -0.028 58.065 58.000 0.156 0.000 1.408 385 F CB -0.709 38.387 39.000 0.159 0.000 1.060 385 F HN 0.292 nan 8.300 nan 0.000 0.534 386 K N -0.815 119.574 120.400 -0.019 0.000 2.057 386 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 386 K C 1.954 178.354 176.600 -0.333 0.000 1.050 386 K CA 1.636 57.547 56.287 -0.627 0.000 0.935 386 K CB -0.444 31.607 32.500 -0.749 0.000 0.715 386 K HN 0.217 nan 8.250 nan 0.000 0.439 387 Y N 1.350 121.702 120.300 0.086 0.000 2.200 387 Y HA -0.122 4.428 4.550 -0.000 0.000 0.290 387 Y C 2.172 178.164 175.900 0.152 0.000 1.137 387 Y CA 1.128 59.316 58.100 0.146 0.000 1.163 387 Y CB -0.126 38.440 38.460 0.178 0.000 0.988 387 Y HN -0.060 nan 8.280 nan 0.000 0.518 388 K N -0.074 120.491 120.400 0.276 0.000 2.097 388 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 388 K C 2.359 179.109 176.600 0.249 0.000 1.049 388 K CA 1.122 57.530 56.287 0.203 0.000 0.933 388 K CB -0.335 32.272 32.500 0.178 0.000 0.717 388 K HN 0.288 nan 8.250 nan 0.000 0.442 389 A N 1.640 124.566 122.820 0.177 0.000 1.930 389 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 389 A C 2.029 179.794 177.584 0.300 0.000 1.175 389 A CA 1.508 53.655 52.037 0.184 0.000 0.627 389 A CB -0.287 18.631 19.000 -0.137 0.000 0.815 389 A HN 0.212 nan 8.150 nan 0.000 0.443 390 K N -1.722 118.801 120.400 0.205 0.000 2.057 390 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 390 K C 1.880 178.647 176.600 0.278 0.000 1.050 390 K CA 1.614 58.031 56.287 0.216 0.000 0.935 390 K CB -0.404 32.181 32.500 0.143 0.000 0.715 390 K HN 0.501 nan 8.250 nan 0.000 0.439 391 Y N 1.212 121.626 120.300 0.191 0.000 2.145 391 Y HA -0.198 4.352 4.550 -0.000 0.000 0.286 391 Y C 1.772 177.776 175.900 0.175 0.000 1.145 391 Y CA 1.803 60.017 58.100 0.189 0.000 1.148 391 Y CB -0.066 38.479 38.460 0.142 0.000 0.981 391 Y HN 0.021 nan 8.280 nan 0.000 0.507 392 I N 0.154 120.963 120.570 0.398 0.000 2.264 392 I HA -0.356 3.814 4.170 -0.000 0.000 0.248 392 I C 2.262 178.476 176.117 0.162 0.000 1.111 392 I CA 1.681 63.154 61.300 0.288 0.000 1.382 392 I CB -0.320 37.911 38.000 0.385 0.000 1.060 392 I HN 0.236 nan 8.210 nan 0.000 0.418 393 K N 0.141 120.667 120.400 0.210 0.000 2.031 393 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 393 K C 2.157 178.798 176.600 0.067 0.000 1.049 393 K CA 1.108 57.482 56.287 0.145 0.000 0.939 393 K CB -0.156 32.470 32.500 0.209 0.000 0.717 393 K HN 0.352 nan 8.250 nan 0.000 0.438 394 Q N 0.483 120.312 119.800 0.048 0.000 2.084 394 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 394 Q C 1.770 177.727 176.000 -0.073 0.000 0.978 394 Q CA 1.081 56.880 55.803 -0.007 0.000 0.844 394 Q CB 0.142 28.875 28.738 -0.009 0.000 0.898 394 Q HN 0.242 nan 8.270 nan 0.000 0.426 395 Q N 0.131 119.833 119.800 -0.164 0.000 2.403 395 Q HA -0.004 4.336 4.340 -0.000 0.000 0.203 395 Q C -0.284 175.683 176.000 -0.055 0.000 0.932 395 Q CA 0.256 55.955 55.803 -0.173 0.000 0.945 395 Q CB 0.521 29.035 28.738 -0.373 0.000 1.045 395 Q HN 0.411 nan 8.270 nan 0.000 0.511 396 Q N 0.490 120.279 119.800 -0.019 0.000 2.451 396 Q HA -0.191 4.149 4.340 -0.000 0.000 0.305 396 Q C -0.579 175.433 176.000 0.020 0.000 1.345 396 Q CA 0.285 56.092 55.803 0.007 0.000 0.854 396 Q CB -2.014 26.730 28.738 0.009 0.000 1.162 396 Q HN 0.366 nan 8.270 nan 0.000 0.440 397 L N -1.566 119.674 121.223 0.028 0.000 2.468 397 L HA 0.284 4.624 4.340 -0.000 0.000 0.254 397 L C 1.848 178.735 176.870 0.029 0.000 1.171 397 L CA 0.406 55.275 54.840 0.050 0.000 0.809 397 L CB 0.214 42.324 42.059 0.085 0.000 1.155 397 L HN 0.328 nan 8.230 nan 0.000 0.473 398 G N -0.442 108.395 108.800 0.062 0.000 2.443 398 G HA2 0.323 4.283 3.960 -0.000 0.000 0.219 398 G HA3 0.323 4.283 3.960 -0.000 0.000 0.219 398 G C 0.569 175.409 174.900 -0.101 0.000 1.131 398 G CA 0.791 45.937 45.100 0.077 0.000 0.775 398 G HN 0.946 nan 8.290 nan 0.000 0.547 399 G N -2.091 106.627 108.800 -0.136 0.000 2.398 399 G HA2 0.376 4.336 3.960 -0.000 0.000 0.251 399 G HA3 0.376 4.336 3.960 -0.000 0.000 0.251 399 G C -1.746 173.132 174.900 -0.038 0.000 1.277 399 G CA 0.143 45.114 45.100 -0.216 0.000 0.927 399 G HN 0.807 nan 8.290 nan 0.000 0.477 400 V N 1.195 121.131 119.914 0.037 0.000 2.914 400 V HA 0.891 5.011 4.120 -0.000 0.000 0.314 400 V C -0.588 175.547 176.094 0.069 0.000 1.084 400 V CA -0.722 61.657 62.300 0.131 0.000 0.963 400 V CB 1.819 33.805 31.823 0.272 0.000 1.025 400 V HN 1.154 nan 8.190 nan 0.000 0.432 401 M N 6.482 126.142 119.600 0.100 0.000 2.572 401 M HA 0.686 5.166 4.480 -0.000 0.000 0.299 401 M C -2.103 174.325 176.300 0.214 0.000 1.205 401 M CA -0.544 54.786 55.300 0.051 0.000 0.876 401 M CB 2.013 34.653 32.600 0.068 0.000 1.728 401 M HN 0.760 nan 8.290 nan 0.000 0.458 402 F N 1.660 121.657 119.950 0.078 0.000 2.619 402 F HA 0.757 5.284 4.527 -0.000 0.000 0.308 402 F C -2.126 173.705 175.800 0.051 0.000 1.097 402 F CA -1.139 56.834 58.000 -0.045 0.000 0.953 402 F CB 1.148 39.787 39.000 -0.603 0.000 1.287 402 F HN 0.690 nan 8.300 nan 0.000 0.446 403 W N 5.362 126.720 121.300 0.096 0.000 2.471 403 W HA 0.569 5.229 4.660 -0.000 0.000 0.318 403 W C -1.919 174.691 176.519 0.153 0.000 1.034 403 W CA -0.702 56.682 57.345 0.066 0.000 1.224 403 W CB 1.512 30.893 29.460 -0.131 0.000 1.335 403 W HN 1.020 nan 8.180 nan 0.000 0.452 404 H N 2.239 121.092 119.070 -0.361 0.000 2.946 404 H HA 0.376 4.931 4.556 -0.000 0.000 0.365 404 H C 0.541 175.736 175.328 -0.221 0.000 1.197 404 H CA -0.949 54.761 56.048 -0.564 0.000 1.131 404 H CB 1.349 30.274 29.762 -1.396 0.000 1.849 404 H HN 0.296 nan 8.280 nan 0.000 0.555 405 L N 0.673 121.913 121.223 0.029 0.000 2.089 405 L HA -0.156 4.184 4.340 -0.000 0.000 0.213 405 L C 2.374 178.878 176.870 -0.610 0.000 1.079 405 L CA 1.911 56.779 54.840 0.047 0.000 0.758 405 L CB -0.584 41.625 42.059 0.249 0.000 0.891 405 L HN 1.054 nan 8.230 nan 0.000 0.433 406 G N -1.510 106.811 108.800 -0.799 0.000 2.625 406 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.214 406 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.214 406 G C 1.308 175.821 174.900 -0.644 0.000 1.132 406 G CA 0.114 44.515 45.100 -1.164 0.000 0.782 406 G HN 0.476 nan 8.290 nan 0.000 0.538 407 Q N -0.432 119.033 119.800 -0.559 0.000 2.282 407 Q HA 0.108 4.448 4.340 -0.000 0.000 0.206 407 Q C 0.175 176.170 176.000 -0.009 0.000 0.878 407 Q CA -0.479 55.181 55.803 -0.239 0.000 0.944 407 Q CB 0.605 29.215 28.738 -0.214 0.000 1.100 407 Q HN 0.277 nan 8.270 nan 0.000 0.509 408 D N 1.718 122.136 120.400 0.030 0.000 2.371 408 D HA -0.022 4.618 4.640 -0.000 0.000 0.242 408 D C -0.070 176.272 176.300 0.070 0.000 1.218 408 D CA -0.114 53.896 54.000 0.015 0.000 0.945 408 D CB 0.679 41.519 40.800 0.066 0.000 1.137 408 D HN 0.086 nan 8.370 nan 0.000 0.464 409 N N 0.685 119.453 118.700 0.113 0.000 2.347 409 N HA 0.043 4.783 4.740 -0.000 0.000 0.253 409 N C 0.764 176.344 175.510 0.116 0.000 1.274 409 N CA -0.159 52.955 53.050 0.106 0.000 0.941 409 N CB 0.366 38.920 38.487 0.113 0.000 1.200 409 N HN 0.198 nan 8.380 nan 0.000 0.514 410 R N -0.250 120.312 120.500 0.102 0.000 2.152 410 R HA -0.008 4.332 4.340 -0.000 0.000 0.232 410 R C 0.595 176.955 176.300 0.100 0.000 1.117 410 R CA 0.761 56.933 56.100 0.120 0.000 0.981 410 R CB -1.014 29.335 30.300 0.081 0.000 0.870 410 R HN 0.616 nan 8.270 nan 0.000 0.451 411 N N 0.158 118.900 118.700 0.069 0.000 2.515 411 N HA -0.023 4.717 4.740 -0.000 0.000 0.185 411 N C 0.680 176.220 175.510 0.050 0.000 1.109 411 N CA 0.989 54.069 53.050 0.050 0.000 0.903 411 N CB 0.182 38.686 38.487 0.028 0.000 0.969 411 N HN 0.395 nan 8.380 nan 0.000 0.450 412 G N 1.283 110.125 108.800 0.070 0.000 2.221 412 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.265 412 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.265 412 G C 0.487 175.367 174.900 -0.034 0.000 1.041 412 G CA 0.460 45.594 45.100 0.057 0.000 0.807 412 G HN 0.225 nan 8.290 nan 0.000 0.502 413 D N -0.140 120.218 120.400 -0.071 0.000 2.144 413 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 413 D C 2.717 178.859 176.300 -0.263 0.000 0.984 413 D CA 1.062 54.980 54.000 -0.136 0.000 0.834 413 D CB -0.029 40.715 40.800 -0.094 0.000 0.955 413 D HN 0.553 nan 8.370 nan 0.000 0.465 414 L N 0.038 121.002 121.223 -0.432 0.000 2.056 414 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 414 L C 2.408 179.101 176.870 -0.294 0.000 1.078 414 L CA 0.461 54.961 54.840 -0.567 0.000 0.749 414 L CB -0.380 40.875 42.059 -1.340 0.000 0.901 414 L HN 0.090 nan 8.230 nan 0.000 0.433 415 L N 0.501 121.606 121.223 -0.197 0.000 2.046 415 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 415 L C 2.604 179.424 176.870 -0.084 0.000 1.077 415 L CA 2.006 56.818 54.840 -0.046 0.000 0.747 415 L CB -0.737 41.378 42.059 0.093 0.000 0.896 415 L HN 0.125 nan 8.230 nan 0.000 0.432 416 A N -0.445 122.306 122.820 -0.114 0.000 1.933 416 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 416 A C 2.451 179.851 177.584 -0.306 0.000 1.175 416 A CA 1.709 53.659 52.037 -0.146 0.000 0.628 416 A CB -1.103 17.829 19.000 -0.114 0.000 0.814 416 A HN 0.599 nan 8.150 nan 0.000 0.444 417 A N -0.097 122.485 122.820 -0.397 0.000 1.877 417 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 417 A C 2.161 179.071 177.584 -1.124 0.000 1.186 417 A CA 1.466 53.026 52.037 -0.795 0.000 0.620 417 A CB -0.648 18.037 19.000 -0.525 0.000 0.822 417 A HN 0.463 nan 8.150 nan 0.000 0.443 418 L N -0.511 120.360 121.223 -0.586 0.000 2.042 418 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 418 L C 2.442 179.023 176.870 -0.481 0.000 1.076 418 L CA 1.945 56.466 54.840 -0.533 0.000 0.749 418 L CB -0.633 41.285 42.059 -0.234 0.000 0.893 418 L HN 0.537 nan 8.230 nan 0.000 0.432 419 D N -0.061 120.194 120.400 -0.242 0.000 2.117 419 D HA -0.239 4.401 4.640 -0.000 0.000 0.197 419 D C 2.309 178.522 176.300 -0.145 0.000 0.987 419 D CA 1.145 55.104 54.000 -0.068 0.000 0.829 419 D CB 0.050 40.844 40.800 -0.009 0.000 0.961 419 D HN 0.075 nan 8.370 nan 0.000 0.460 420 R N -1.106 119.187 120.500 -0.345 0.000 2.083 420 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 420 R C 1.964 178.085 176.300 -0.298 0.000 1.137 420 R CA 1.451 57.356 56.100 -0.324 0.000 0.951 420 R CB -0.486 29.518 30.300 -0.493 0.000 0.851 420 R HN 0.264 nan 8.270 nan 0.000 0.434 421 Y N -0.362 119.608 120.300 -0.551 0.000 2.256 421 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 421 Y C 1.931 177.750 175.900 -0.136 0.000 1.155 421 Y CA 0.730 58.473 58.100 -0.596 0.000 1.203 421 Y CB -0.508 37.551 38.460 -0.669 0.000 0.980 421 Y HN 0.081 nan 8.280 nan 0.000 0.530 422 F N -0.840 119.185 119.950 0.124 0.000 2.446 422 F HA 0.066 4.593 4.527 -0.000 0.000 0.292 422 F C 1.649 177.516 175.800 0.111 0.000 1.096 422 F CA 0.543 58.617 58.000 0.123 0.000 1.438 422 F CB -0.318 38.733 39.000 0.085 0.000 1.107 422 F HN 0.030 nan 8.300 nan 0.000 0.546 423 N N -0.494 118.364 118.700 0.263 0.000 2.193 423 N HA 0.228 4.968 4.740 -0.000 0.000 0.210 423 N C 0.398 175.993 175.510 0.141 0.000 1.215 423 N CA 0.265 53.425 53.050 0.183 0.000 0.901 423 N CB 0.490 39.067 38.487 0.150 0.000 1.060 423 N HN -0.005 nan 8.380 nan 0.000 0.508 424 A N 0.952 123.855 122.820 0.138 0.000 2.454 424 A HA 0.530 4.850 4.320 -0.000 0.000 0.260 424 A C 1.359 179.039 177.584 0.160 0.000 1.106 424 A CA 0.113 52.229 52.037 0.131 0.000 0.780 424 A CB 0.396 19.471 19.000 0.126 0.000 1.044 424 A HN 0.242 nan 8.150 nan 0.000 0.498 425 A N 2.245 125.134 122.820 0.114 0.000 2.067 425 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 425 A C 1.186 178.826 177.584 0.095 0.000 1.158 425 A CA 1.600 53.695 52.037 0.097 0.000 0.661 425 A CB -0.281 18.761 19.000 0.070 0.000 0.801 425 A HN 0.836 nan 8.150 nan 0.000 0.452 426 D N -2.709 117.756 120.400 0.109 0.000 2.368 426 D HA 0.097 4.737 4.640 -0.000 0.000 0.218 426 D C -0.032 176.349 176.300 0.134 0.000 1.112 426 D CA -0.373 53.684 54.000 0.095 0.000 0.834 426 D CB -0.537 40.307 40.800 0.075 0.000 0.953 426 D HN 0.394 nan 8.370 nan 0.000 0.505 427 Y N 1.359 121.691 120.300 0.054 0.000 2.328 427 Y HA 0.444 4.994 4.550 -0.000 0.000 0.337 427 Y C -1.227 174.703 175.900 0.049 0.000 1.008 427 Y CA -1.355 56.784 58.100 0.065 0.000 1.129 427 Y CB 1.361 39.890 38.460 0.115 0.000 1.185 427 Y HN -0.220 nan 8.280 nan 0.000 0.476 428 D N 4.770 124.761 120.400 -0.681 0.000 2.473 428 D HA 0.155 4.794 4.640 -0.000 0.000 0.253 428 D C -0.836 175.073 176.300 -0.653 0.000 1.233 428 D CA -0.561 53.148 54.000 -0.485 0.000 0.908 428 D CB 0.842 41.505 40.800 -0.230 0.000 1.170 428 D HN 0.715 nan 8.370 nan 0.000 0.558 429 D N 1.279 121.356 120.400 -0.539 0.000 2.424 429 D HA 0.070 4.710 4.640 -0.000 0.000 0.220 429 D C 0.849 177.055 176.300 -0.158 0.000 1.150 429 D CA -0.238 53.543 54.000 -0.366 0.000 0.831 429 D CB 0.317 40.986 40.800 -0.219 0.000 0.981 429 D HN 0.083 nan 8.370 nan 0.000 0.500 430 S N 0.421 116.044 115.700 -0.129 0.000 2.400 430 S HA -0.187 4.282 4.470 -0.000 0.000 0.232 430 S C 1.612 176.187 174.600 -0.043 0.000 1.025 430 S CA 1.128 59.293 58.200 -0.058 0.000 0.993 430 S CB -0.129 63.041 63.200 -0.049 0.000 0.808 430 S HN 0.446 nan 8.310 nan 0.000 0.478 431 Q N -0.058 119.704 119.800 -0.064 0.000 2.360 431 Q HA 0.229 4.569 4.340 -0.000 0.000 0.202 431 Q C -0.154 175.836 176.000 -0.018 0.000 0.915 431 Q CA -0.258 55.524 55.803 -0.034 0.000 0.943 431 Q CB 0.031 28.745 28.738 -0.040 0.000 1.064 431 Q HN 0.316 nan 8.270 nan 0.000 0.511 432 L N 2.461 123.658 121.223 -0.044 0.000 2.562 432 L HA -0.002 4.338 4.340 -0.000 0.000 0.271 432 L C -0.439 176.487 176.870 0.094 0.000 1.167 432 L CA 0.648 55.472 54.840 -0.026 0.000 0.917 432 L CB 0.283 42.258 42.059 -0.140 0.000 1.187 432 L HN -0.050 nan 8.230 nan 0.000 0.482 433 D N 4.285 124.790 120.400 0.175 0.000 2.295 433 D HA 0.120 4.760 4.640 -0.000 0.000 0.248 433 D C 1.013 177.521 176.300 0.347 0.000 1.154 433 D CA -0.338 53.787 54.000 0.208 0.000 0.857 433 D CB 0.890 41.785 40.800 0.158 0.000 1.117 433 D HN 0.501 nan 8.370 nan 0.000 0.468 434 M N 2.584 122.361 119.600 0.295 0.000 2.619 434 M HA 0.184 4.664 4.480 -0.000 0.000 0.251 434 M C 1.156 177.590 176.300 0.222 0.000 1.106 434 M CA 0.556 56.089 55.300 0.388 0.000 1.086 434 M CB -1.412 31.415 32.600 0.378 0.000 1.465 434 M HN 0.658 nan 8.290 nan 0.000 0.506 435 G N 0.677 109.549 108.800 0.119 0.000 2.760 435 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.246 435 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.246 435 G C 0.251 175.116 174.900 -0.059 0.000 1.359 435 G CA 0.055 45.180 45.100 0.041 0.000 0.861 435 G HN 0.381 nan 8.290 nan 0.000 0.541 436 T N -1.484 113.039 114.554 -0.051 0.000 3.134 436 T HA 0.579 4.929 4.350 -0.000 0.000 0.260 436 T C 1.354 175.998 174.700 -0.092 0.000 1.027 436 T CA 1.105 63.159 62.100 -0.078 0.000 0.913 436 T CB 0.433 69.281 68.868 -0.032 0.000 1.046 436 T HN 1.986 nan 8.240 nan 0.000 0.553 437 G N 1.764 110.507 108.800 -0.093 0.000 2.559 437 G HA2 0.431 4.390 3.960 -0.000 0.000 0.235 437 G HA3 0.431 4.390 3.960 -0.000 0.000 0.235 437 G C -0.018 174.838 174.900 -0.072 0.000 1.266 437 G CA -0.719 44.368 45.100 -0.021 0.000 0.847 437 G HN 0.591 nan 8.290 nan 0.000 0.583 438 L N 1.171 122.412 121.223 0.030 0.000 2.462 438 L HA 0.208 4.548 4.340 -0.000 0.000 0.272 438 L C 0.826 177.770 176.870 0.123 0.000 1.166 438 L CA -0.365 54.501 54.840 0.044 0.000 0.880 438 L CB 0.261 42.361 42.059 0.067 0.000 1.142 438 L HN 0.373 nan 8.230 nan 0.000 0.473 439 R N 1.948 122.487 120.500 0.066 0.000 2.500 439 R HA 0.265 4.605 4.340 -0.000 0.000 0.277 439 R C -0.807 175.633 176.300 0.233 0.000 1.026 439 R CA -0.593 55.619 56.100 0.187 0.000 1.058 439 R CB 0.587 30.934 30.300 0.079 0.000 1.078 439 R HN 0.314 nan 8.270 nan 0.000 0.509 440 Y N 1.119 121.542 120.300 0.205 0.000 2.393 440 Y HA 0.081 4.631 4.550 -0.000 0.000 0.338 440 Y C 0.770 176.733 175.900 0.104 0.000 1.029 440 Y CA 0.327 58.524 58.100 0.162 0.000 1.239 440 Y CB 0.822 39.389 38.460 0.180 0.000 1.170 440 Y HN 0.722 nan 8.280 nan 0.000 0.515 441 T N 1.711 116.093 114.554 -0.287 0.000 3.134 441 T HA 0.310 4.660 4.350 -0.000 0.000 0.260 441 T C 0.843 175.406 174.700 -0.227 0.000 1.027 441 T CA -0.016 61.985 62.100 -0.166 0.000 0.913 441 T CB -0.376 68.413 68.868 -0.132 0.000 1.046 441 T HN 0.793 nan 8.240 nan 0.000 0.553 442 G N 1.025 109.575 108.800 -0.416 0.000 2.559 442 G HA2 0.450 4.410 3.960 -0.000 0.000 0.235 442 G HA3 0.450 4.410 3.960 -0.000 0.000 0.235 442 G C -0.703 174.164 174.900 -0.055 0.000 1.266 442 G CA -0.221 44.744 45.100 -0.225 0.000 0.847 442 G HN 0.401 nan 8.290 nan 0.000 0.583 443 V N 1.379 121.219 119.914 -0.123 0.000 2.588 443 V HA 0.814 4.934 4.120 -0.000 0.000 0.304 443 V C 0.719 176.711 176.094 -0.170 0.000 1.042 443 V CA 0.106 62.342 62.300 -0.107 0.000 0.877 443 V CB 1.468 33.217 31.823 -0.123 0.000 0.996 443 V HN 1.157 nan 8.190 nan 0.000 0.425 444 G N 3.819 112.540 108.800 -0.131 0.000 3.105 444 G HA2 0.623 4.583 3.960 -0.000 0.000 0.277 444 G HA3 0.623 4.583 3.960 -0.000 0.000 0.277 444 G C -2.473 172.291 174.900 -0.228 0.000 1.375 444 G CA -1.255 43.719 45.100 -0.209 0.000 0.962 444 G HN 0.466 nan 8.290 nan 0.000 0.541 445 P HA -0.007 nan 4.420 nan 0.000 0.219 445 P C 1.726 178.962 177.300 -0.107 0.000 1.146 445 P CA 1.613 64.563 63.100 -0.249 0.000 0.808 445 P CB 0.207 31.758 31.700 -0.247 0.000 0.779 446 G N -0.498 108.279 108.800 -0.039 0.000 2.712 446 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.212 446 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.212 446 G C 0.736 175.642 174.900 0.010 0.000 1.142 446 G CA 0.137 45.240 45.100 0.005 0.000 0.789 446 G HN 0.355 nan 8.290 nan 0.000 0.535 447 N N 0.046 118.741 118.700 -0.007 0.000 2.536 447 N HA 0.153 4.893 4.740 -0.000 0.000 0.286 447 N C -0.272 175.222 175.510 -0.026 0.000 1.577 447 N CA -0.413 52.638 53.050 0.002 0.000 0.883 447 N CB -0.514 37.995 38.487 0.035 0.000 1.390 447 N HN 0.063 nan 8.380 nan 0.000 0.491 448 L N 1.511 122.705 121.223 -0.049 0.000 2.490 448 L HA 0.252 4.592 4.340 -0.000 0.000 0.274 448 L C -1.579 175.265 176.870 -0.043 0.000 1.201 448 L CA -1.140 53.660 54.840 -0.067 0.000 0.869 448 L CB 0.281 42.292 42.059 -0.079 0.000 1.123 448 L HN 0.073 nan 8.230 nan 0.000 0.484 449 P HA 0.133 nan 4.420 nan 0.000 0.274 449 P C -0.421 176.857 177.300 -0.035 0.000 1.231 449 P CA -0.272 62.808 63.100 -0.033 0.000 0.790 449 P CB 0.930 32.611 31.700 -0.032 0.000 0.951 450 I N 2.452 123.004 120.570 -0.029 0.000 2.529 450 I HA 0.179 4.349 4.170 -0.000 0.000 0.284 450 I C 0.909 177.009 176.117 -0.029 0.000 1.082 450 I CA 0.373 61.653 61.300 -0.033 0.000 1.406 450 I CB 0.073 38.055 38.000 -0.029 0.000 1.405 450 I HN 0.244 nan 8.210 nan 0.000 0.548 451 M N 4.471 124.052 119.600 -0.033 0.000 2.755 451 M HA 0.452 4.932 4.480 -0.000 0.000 0.273 451 M C -0.796 175.493 176.300 -0.017 0.000 1.278 451 M CA -0.698 54.589 55.300 -0.021 0.000 0.819 451 M CB 2.731 35.318 32.600 -0.021 0.000 1.694 451 M HN 0.545 nan 8.290 nan 0.000 0.460 452 T N -0.929 113.624 114.554 -0.003 0.000 2.900 452 T HA 0.971 5.321 4.350 -0.000 0.000 0.295 452 T C -1.127 173.587 174.700 0.023 0.000 1.044 452 T CA -0.794 61.309 62.100 0.005 0.000 0.995 452 T CB 2.167 71.038 68.868 0.004 0.000 1.072 452 T HN 1.010 nan 8.240 nan 0.000 0.473 453 A N 2.507 125.349 122.820 0.036 0.000 2.605 453 A HA 0.852 5.172 4.320 -0.000 0.000 0.294 453 A C -3.110 174.514 177.584 0.065 0.000 1.062 453 A CA -1.507 50.564 52.037 0.057 0.000 0.682 453 A CB 0.798 19.842 19.000 0.073 0.000 1.278 453 A HN 0.752 nan 8.150 nan 0.000 0.410 454 P HA 0.400 nan 4.420 nan 0.000 0.269 454 P C 0.165 177.524 177.300 0.098 0.000 1.209 454 P CA 0.299 63.447 63.100 0.081 0.000 0.776 454 P CB 0.785 32.539 31.700 0.090 0.000 0.876 455 A N 3.192 126.068 122.820 0.094 0.000 2.511 455 A HA 0.042 4.362 4.320 -0.000 0.000 0.242 455 A C 0.037 177.711 177.584 0.151 0.000 1.069 455 A CA -0.195 51.917 52.037 0.126 0.000 0.763 455 A CB -0.653 18.408 19.000 0.103 0.000 1.001 455 A HN 0.598 nan 8.150 nan 0.000 0.498 456 Y N 2.511 122.834 120.300 0.038 0.000 2.702 456 Y HA 0.309 4.859 4.550 -0.000 0.000 0.336 456 Y C -0.168 175.777 175.900 0.075 0.000 1.235 456 Y CA 0.536 58.604 58.100 -0.053 0.000 1.492 456 Y CB 0.484 38.721 38.460 -0.373 0.000 1.308 456 Y HN 0.381 nan 8.280 nan 0.000 0.589 457 V N 8.996 128.531 119.914 -0.632 0.000 2.376 457 V HA 0.292 4.411 4.120 -0.000 0.000 0.287 457 V C -2.231 173.442 176.094 -0.701 0.000 1.015 457 V CA -2.146 59.873 62.300 -0.467 0.000 0.834 457 V CB 1.233 32.939 31.823 -0.196 0.000 1.001 457 V HN 0.742 nan 8.190 nan 0.000 0.428 458 P HA 0.196 nan 4.420 nan 0.000 0.262 458 P C 1.061 178.283 177.300 -0.130 0.000 1.182 458 P CA 1.538 64.534 63.100 -0.173 0.000 0.761 458 P CB 0.591 32.301 31.700 0.017 0.000 0.795 459 G N 1.607 110.370 108.800 -0.061 0.000 2.234 459 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.235 459 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.235 459 G C 0.282 175.130 174.900 -0.087 0.000 0.997 459 G CA 0.010 45.081 45.100 -0.048 0.000 0.623 459 G HN 0.601 nan 8.290 nan 0.000 0.514 460 T N 2.228 116.675 114.554 -0.177 0.000 2.897 460 T HA 0.547 4.897 4.350 -0.000 0.000 0.294 460 T C 0.226 174.754 174.700 -0.286 0.000 1.004 460 T CA 0.656 62.568 62.100 -0.314 0.000 1.106 460 T CB 1.616 70.151 68.868 -0.554 0.000 0.949 460 T HN 0.217 nan 8.240 nan 0.000 0.520 461 T N 3.170 117.548 114.554 -0.294 0.000 2.795 461 T HA 0.474 4.823 4.350 -0.000 0.000 0.282 461 T C -0.945 173.592 174.700 -0.271 0.000 0.980 461 T CA -0.334 61.693 62.100 -0.122 0.000 1.012 461 T CB 0.262 69.126 68.868 -0.006 0.000 0.936 461 T HN 0.407 nan 8.240 nan 0.000 0.457 462 Y N 1.106 121.409 120.300 0.005 0.000 2.393 462 Y HA 0.612 5.162 4.550 -0.000 0.000 0.341 462 Y C 0.579 176.362 175.900 -0.195 0.000 0.988 462 Y CA -1.090 56.979 58.100 -0.052 0.000 1.078 462 Y CB 1.246 39.723 38.460 0.029 0.000 1.203 462 Y HN 0.798 nan 8.280 nan 0.000 0.453 463 A N 2.362 125.159 122.820 -0.038 0.000 2.280 463 A HA 0.260 4.580 4.320 -0.000 0.000 0.268 463 A C -0.122 177.368 177.584 -0.156 0.000 1.111 463 A CA -0.675 51.255 52.037 -0.179 0.000 0.814 463 A CB 0.292 19.204 19.000 -0.147 0.000 1.093 463 A HN 0.798 nan 8.150 nan 0.000 0.498 464 Q N -0.720 118.984 119.800 -0.160 0.000 2.337 464 Q HA 0.387 4.727 4.340 -0.000 0.000 0.270 464 Q C 1.030 176.983 176.000 -0.079 0.000 1.002 464 Q CA 1.099 56.826 55.803 -0.127 0.000 0.888 464 Q CB 0.221 28.925 28.738 -0.057 0.000 1.222 464 Q HN 1.758 nan 8.270 nan 0.000 0.400 465 G N 2.158 110.911 108.800 -0.079 0.000 2.217 465 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.246 465 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.246 465 G C 0.210 175.121 174.900 0.018 0.000 0.990 465 G CA -0.030 45.057 45.100 -0.021 0.000 0.627 465 G HN 1.063 nan 8.290 nan 0.000 0.522 466 A N 0.134 122.967 122.820 0.022 0.000 2.531 466 A HA 0.591 4.911 4.320 -0.000 0.000 0.236 466 A C 0.322 178.020 177.584 0.191 0.000 1.062 466 A CA 0.654 52.767 52.037 0.127 0.000 0.760 466 A CB 0.207 19.342 19.000 0.226 0.000 0.995 466 A HN 1.040 nan 8.150 nan 0.000 0.501 467 L N 2.547 123.883 121.223 0.188 0.000 2.341 467 L HA 0.690 5.030 4.340 -0.000 0.000 0.278 467 L C -0.194 176.763 176.870 0.144 0.000 1.005 467 L CA -0.702 54.247 54.840 0.181 0.000 0.818 467 L CB 1.932 44.061 42.059 0.117 0.000 1.259 467 L HN 0.711 nan 8.230 nan 0.000 0.418 468 V N -0.584 119.391 119.914 0.103 0.000 3.114 468 V HA 0.808 4.928 4.120 -0.000 0.000 0.308 468 V C -0.353 175.812 176.094 0.119 0.000 1.168 468 V CA -0.700 61.621 62.300 0.034 0.000 1.015 468 V CB 1.994 33.696 31.823 -0.202 0.000 1.050 468 V HN 0.744 nan 8.190 nan 0.000 0.433 469 S N 1.814 117.598 115.700 0.140 0.000 2.565 469 S HA 0.882 5.352 4.470 -0.000 0.000 0.290 469 S C -1.036 173.738 174.600 0.289 0.000 1.150 469 S CA -0.528 57.790 58.200 0.197 0.000 1.058 469 S CB 1.344 64.607 63.200 0.106 0.000 1.032 469 S HN 1.776 nan 8.310 nan 0.000 0.510 470 Y N 0.641 121.059 120.300 0.196 0.000 2.393 470 Y HA 0.232 4.782 4.550 -0.000 0.000 0.320 470 Y C -0.354 175.707 175.900 0.268 0.000 1.241 470 Y CA -0.455 57.701 58.100 0.094 0.000 1.122 470 Y CB 0.952 39.238 38.460 -0.290 0.000 1.322 470 Y HN 0.958 nan 8.280 nan 0.000 0.441 471 Q N 3.790 123.384 119.800 -0.344 0.000 2.461 471 Q HA -0.259 4.081 4.340 -0.000 0.000 0.264 471 Q C 1.038 177.027 176.000 -0.018 0.000 1.085 471 Q CA 1.607 57.320 55.803 -0.151 0.000 1.006 471 Q CB -1.506 27.237 28.738 0.008 0.000 1.437 471 Q HN 1.665 nan 8.270 nan 0.000 0.514 472 G N -2.185 106.545 108.800 -0.117 0.000 2.176 472 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.253 472 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.253 472 G C -0.328 174.219 174.900 -0.588 0.000 0.979 472 G CA 0.489 45.380 45.100 -0.348 0.000 0.641 472 G HN 0.357 nan 8.290 nan 0.000 0.530 473 Y N -1.442 118.836 120.300 -0.035 0.000 2.602 473 Y HA 0.683 5.233 4.550 -0.000 0.000 0.342 473 Y C 0.330 176.098 175.900 -0.220 0.000 1.029 473 Y CA -1.217 56.743 58.100 -0.234 0.000 1.080 473 Y CB 2.007 40.146 38.460 -0.534 0.000 1.284 473 Y HN 0.081 nan 8.280 nan 0.000 0.485 474 V N 1.234 121.056 119.914 -0.153 0.000 2.435 474 V HA 0.334 4.454 4.120 -0.000 0.000 0.290 474 V C -1.254 174.716 176.094 -0.206 0.000 1.030 474 V CA -0.893 61.367 62.300 -0.065 0.000 0.881 474 V CB 0.729 32.535 31.823 -0.028 0.000 0.983 474 V HN 0.655 nan 8.190 nan 0.000 0.445 475 W N 2.634 123.911 121.300 -0.037 0.000 2.781 475 W HA 0.749 5.409 4.660 -0.000 0.000 0.345 475 W C -0.149 176.460 176.519 0.150 0.000 1.085 475 W CA -0.604 56.741 57.345 -0.000 0.000 1.198 475 W CB 1.385 30.738 29.460 -0.179 0.000 1.423 475 W HN 0.450 nan 8.180 nan 0.000 0.532 476 Q N 1.175 121.239 119.800 0.439 0.000 2.347 476 Q HA 0.470 4.810 4.340 -0.000 0.000 0.271 476 Q C -0.320 175.766 176.000 0.143 0.000 1.064 476 Q CA -0.610 55.365 55.803 0.288 0.000 0.800 476 Q CB 1.960 30.770 28.738 0.119 0.000 1.304 476 Q HN 0.547 nan 8.270 nan 0.000 0.438 477 T N 0.618 115.074 114.554 -0.163 0.000 2.919 477 T HA 0.259 4.609 4.350 -0.000 0.000 0.302 477 T C 0.498 174.982 174.700 -0.360 0.000 1.031 477 T CA -0.387 61.367 62.100 -0.576 0.000 1.127 477 T CB 1.063 69.440 68.868 -0.817 0.000 0.952 477 T HN 0.720 nan 8.240 nan 0.000 0.540 478 K N 1.414 121.526 120.400 -0.480 0.000 2.361 478 K HA 0.205 4.525 4.320 -0.000 0.000 0.196 478 K C 0.006 176.622 176.600 0.027 0.000 1.039 478 K CA 0.186 56.361 56.287 -0.188 0.000 1.001 478 K CB 0.173 32.605 32.500 -0.113 0.000 0.795 478 K HN 0.855 nan 8.250 nan 0.000 0.495 479 W N -1.284 119.939 121.300 -0.129 0.000 2.940 479 W HA 0.610 5.270 4.660 -0.000 0.000 0.394 479 W C -0.428 176.000 176.519 -0.151 0.000 1.155 479 W CA -1.423 55.858 57.345 -0.106 0.000 1.165 479 W CB -0.075 29.345 29.460 -0.068 0.000 1.492 479 W HN -0.177 nan 8.180 nan 0.000 0.593 480 G N -0.893 108.008 108.800 0.168 0.000 2.522 480 G HA2 0.478 4.438 3.960 -0.000 0.000 0.304 480 G HA3 0.478 4.438 3.960 -0.000 0.000 0.304 480 G C -1.312 173.612 174.900 0.040 0.000 1.210 480 G CA -0.702 44.347 45.100 -0.085 0.000 0.960 480 G HN 1.002 nan 8.290 nan 0.000 0.497 481 Y N -2.312 118.015 120.300 0.044 0.000 3.305 481 Y HA -0.154 4.396 4.550 -0.000 0.000 0.209 481 Y C 0.524 176.448 175.900 0.040 0.000 1.354 481 Y CA -0.512 57.617 58.100 0.047 0.000 1.392 481 Y CB -2.013 36.487 38.460 0.066 0.000 1.446 481 Y HN 0.243 nan 8.280 nan 0.000 0.553 482 I N 0.975 121.558 120.570 0.021 0.000 2.396 482 I HA 0.111 4.281 4.170 -0.000 0.000 0.289 482 I C 1.436 177.643 176.117 0.151 0.000 1.056 482 I CA 0.656 61.936 61.300 -0.034 0.000 1.365 482 I CB 0.993 38.742 38.000 -0.420 0.000 1.407 482 I HN 0.436 nan 8.210 nan 0.000 0.509 483 T N 0.565 115.216 114.554 0.161 0.000 3.040 483 T HA 0.214 4.564 4.350 -0.000 0.000 0.266 483 T C 0.654 175.491 174.700 0.228 0.000 1.005 483 T CA -0.266 61.952 62.100 0.196 0.000 0.906 483 T CB 0.385 69.334 68.868 0.136 0.000 1.082 483 T HN 0.430 nan 8.240 nan 0.000 0.531 484 S N 0.096 115.941 115.700 0.242 0.000 2.745 484 S HA 0.839 5.309 4.470 -0.000 0.000 0.306 484 S C -0.660 174.044 174.600 0.173 0.000 1.137 484 S CA -0.430 57.888 58.200 0.197 0.000 0.900 484 S CB 1.333 64.588 63.200 0.091 0.000 1.176 484 S HN 0.651 nan 8.310 nan 0.000 0.520 485 A N 1.767 124.465 122.820 -0.203 0.000 2.286 485 A HA 0.725 5.045 4.320 -0.000 0.000 0.286 485 A C -2.738 174.183 177.584 -1.105 0.000 1.097 485 A CA -1.649 49.767 52.037 -1.035 0.000 0.821 485 A CB -0.405 17.849 19.000 -1.244 0.000 1.076 485 A HN 0.556 nan 8.150 nan 0.000 0.490 486 P HA 0.246 nan 4.420 nan 0.000 0.265 486 P C 1.026 177.551 177.300 -1.291 0.000 1.193 486 P CA 2.119 63.989 63.100 -2.050 0.000 0.765 486 P CB 0.702 30.570 31.700 -3.053 0.000 0.823 487 G N 2.159 110.433 108.800 -0.877 0.000 2.268 487 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.240 487 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.240 487 G C 1.081 175.878 174.900 -0.172 0.000 1.010 487 G CA 0.500 45.392 45.100 -0.347 0.000 0.618 487 G HN 0.499 nan 8.290 nan 0.000 0.516 488 S N -0.170 115.396 115.700 -0.223 0.000 2.632 488 S HA 0.320 4.790 4.470 -0.000 0.000 0.237 488 S C -0.308 174.268 174.600 -0.040 0.000 1.037 488 S CA 0.432 58.572 58.200 -0.101 0.000 1.009 488 S CB 0.801 63.938 63.200 -0.106 0.000 0.974 488 S HN 0.588 nan 8.310 nan 0.000 0.544 489 D N 1.075 121.461 120.400 -0.024 0.000 2.620 489 D HA 0.223 4.863 4.640 -0.000 0.000 0.252 489 D C 0.670 176.995 176.300 0.042 0.000 1.207 489 D CA -0.203 53.824 54.000 0.046 0.000 0.884 489 D CB 1.795 42.643 40.800 0.081 0.000 1.262 489 D HN 0.060 nan 8.370 nan 0.000 0.552 490 S N 2.081 117.820 115.700 0.065 0.000 2.595 490 S HA -0.045 4.425 4.470 -0.000 0.000 0.235 490 S C 1.696 176.226 174.600 -0.115 0.000 0.974 490 S CA 0.605 58.850 58.200 0.076 0.000 0.942 490 S CB -0.044 63.266 63.200 0.184 0.000 0.766 490 S HN 0.439 nan 8.310 nan 0.000 0.536 491 A N 0.311 122.868 122.820 -0.438 0.000 2.119 491 A HA 0.184 4.504 4.320 -0.000 0.000 0.217 491 A C 0.425 177.494 177.584 -0.859 0.000 1.153 491 A CA -0.063 51.207 52.037 -1.277 0.000 0.692 491 A CB -0.507 17.616 19.000 -1.462 0.000 0.799 491 A HN 0.714 nan 8.150 nan 0.000 0.458 492 W N -0.661 120.428 121.300 -0.352 0.000 2.338 492 W HA 0.544 5.204 4.660 -0.000 0.000 0.307 492 W C -0.359 176.193 176.519 0.054 0.000 1.167 492 W CA -0.793 56.448 57.345 -0.174 0.000 1.208 492 W CB 0.951 30.247 29.460 -0.272 0.000 1.228 492 W HN 0.102 nan 8.180 nan 0.000 0.499 493 L N 4.547 125.985 121.223 0.357 0.000 2.296 493 L HA 0.400 4.740 4.340 -0.000 0.000 0.286 493 L C -0.007 176.968 176.870 0.176 0.000 1.023 493 L CA -1.120 53.852 54.840 0.219 0.000 0.812 493 L CB 1.041 43.147 42.059 0.078 0.000 1.223 493 L HN 0.313 nan 8.230 nan 0.000 0.421 494 K N 3.987 124.300 120.400 -0.145 0.000 2.338 494 K HA 0.263 4.583 4.320 -0.000 0.000 0.290 494 K C 0.501 176.860 176.600 -0.402 0.000 1.069 494 K CA 0.169 56.021 56.287 -0.726 0.000 0.941 494 K CB 0.592 32.384 32.500 -1.181 0.000 1.023 494 K HN 0.690 nan 8.250 nan 0.000 0.477 495 V N 0.866 120.608 119.914 -0.288 0.000 3.635 495 V HA 0.427 4.547 4.120 -0.000 0.000 0.266 495 V C 0.531 176.531 176.094 -0.156 0.000 1.316 495 V CA 0.405 62.601 62.300 -0.173 0.000 1.060 495 V CB 0.461 32.237 31.823 -0.077 0.000 0.820 495 V HN 0.666 nan 8.190 nan 0.000 0.447 496 G N 0.013 108.705 108.800 -0.179 0.000 2.708 496 G HA2 0.660 4.620 3.960 -0.000 0.000 0.289 496 G HA3 0.660 4.620 3.960 -0.000 0.000 0.289 496 G C -1.648 173.208 174.900 -0.073 0.000 1.416 496 G CA -1.110 43.926 45.100 -0.108 0.000 0.829 496 G HN 0.307 nan 8.290 nan 0.000 0.480 497 R N -0.013 120.457 120.500 -0.050 0.000 2.494 497 R HA 0.581 4.921 4.340 -0.000 0.000 0.305 497 R C -0.760 175.479 176.300 -0.102 0.000 0.959 497 R CA -0.528 55.532 56.100 -0.068 0.000 0.864 497 R CB 1.900 32.172 30.300 -0.047 0.000 1.159 497 R HN 0.337 nan 8.270 nan 0.000 0.446 498 V N 3.943 123.763 119.914 -0.156 0.000 2.521 498 V HA 0.596 4.716 4.120 -0.000 0.000 0.286 498 V C 0.358 176.391 176.094 -0.102 0.000 1.034 498 V CA 0.530 62.763 62.300 -0.112 0.000 1.045 498 V CB 0.394 32.144 31.823 -0.122 0.000 0.974 498 V HN 1.010 nan 8.190 nan 0.000 0.480 499 A N 0.000 122.779 122.820 -0.068 0.000 2.254 499 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 499 A CA 0.000 nan 52.037 nan 0.000 0.836 499 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 499 A HN 0.000 nan 8.150 nan 0.000 0.486