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 1gk8_1_A DATA FIRST_RESID 7 DATA SEQUENCE TKAGAGFKAG VKDYRLTYYT PDYVVRDTDI LAAFRMTPQP GVPPEECGAA DATA SEQUENCE VAAESSTGTW TTVWTDGLTS LDRYKGRCYD IEPVPGEDNQ YIAYVAYXID DATA SEQUENCE LFEEGSVTNM FTSIVGNVFG FKALRALRLE DLRIPPAYVK TFVGXPHGIQ DATA SEQUENCE VERDKLNKYG RGLLGCTIKP KLGLSAKNYG RAVYECLRGG LDFTXDDENV DATA SEQUENCE NSQPFMRWRD RFLFVAEAIY KAQAETGEVK GHYLNATAGT CEEMMKRAVX DATA SEQUENCE AKELGVPIIM HDYLTGGFTA NTSLAIYCRD NGLLLHIHRA MHAVIDRQRN DATA SEQUENCE HGIHFRVLAK ALRMSGGDHL HSGTVVGKLE GEREVTLGFV DLMRDDYVEK DATA SEQUENCE DRSRGIYFTQ DWXSMPGVMP VASGGIHVWH MPALVEIFGD DACLQFGGGT DATA SEQUENCE LGHPWGNAPG AAANRVALEA CTQARNEGRD LAREGGDVIR SAcKWSPELA DATA SEQUENCE AAcEVWKEIK FEFDTIDKL 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.700 174.700 -0.000 0.000 1.109 7 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 7 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 8 K N 1.620 122.020 120.400 -0.000 0.000 2.397 8 K HA 0.566 4.825 4.320 -0.101 0.000 0.265 8 K C 0.553 177.154 176.600 0.001 0.000 0.982 8 K CA 0.338 56.624 56.287 -0.000 0.000 0.931 8 K CB 0.372 32.871 32.500 -0.001 0.000 0.943 8 K HN 0.516 nan 8.250 nan 0.000 0.501 9 A N 2.288 125.109 122.820 0.001 0.000 2.366 9 A HA 0.405 4.664 4.320 -0.101 0.000 0.272 9 A C 0.336 177.923 177.584 0.005 0.000 1.135 9 A CA -0.002 52.038 52.037 0.003 0.000 0.804 9 A CB 0.711 19.712 19.000 0.002 0.000 1.064 9 A HN 0.834 nan 8.150 nan 0.000 0.499 10 G N 0.294 109.100 108.800 0.009 0.000 2.557 10 G HA2 0.563 4.462 3.960 -0.101 0.000 0.292 10 G HA3 0.563 4.462 3.960 -0.101 0.000 0.292 10 G C 0.425 175.335 174.900 0.016 0.000 1.237 10 G CA -0.063 45.044 45.100 0.012 0.000 0.978 10 G HN 1.516 nan 8.290 nan 0.000 0.498 11 A N -0.785 122.046 122.820 0.018 0.000 2.524 11 A HA 0.573 4.832 4.320 -0.101 0.000 0.250 11 A C 0.884 178.495 177.584 0.046 0.000 1.078 11 A CA 0.714 52.766 52.037 0.025 0.000 0.761 11 A CB -0.156 18.857 19.000 0.021 0.000 1.012 11 A HN 1.371 nan 8.150 nan 0.000 0.500 12 G N 0.333 109.167 108.800 0.056 0.000 3.251 12 G HA2 0.533 4.432 3.960 -0.101 0.000 0.248 12 G HA3 0.533 4.432 3.960 -0.101 0.000 0.248 12 G C -0.853 174.148 174.900 0.168 0.000 1.320 12 G CA -0.647 44.514 45.100 0.101 0.000 0.982 12 G HN 0.747 nan 8.290 nan 0.000 0.575 13 F N 1.450 121.423 119.950 0.038 0.000 2.424 13 F HA 0.579 5.045 4.527 -0.101 0.000 0.356 13 F C 0.290 176.106 175.800 0.027 0.000 1.110 13 F CA -1.130 56.902 58.000 0.054 0.000 1.161 13 F CB 1.036 40.098 39.000 0.103 0.000 1.115 13 F HN 0.188 nan 8.300 nan 0.000 0.507 14 K N 6.323 126.498 120.400 -0.376 0.000 2.425 14 K HA 0.664 4.924 4.320 -0.101 0.000 0.259 14 K C -0.828 175.370 176.600 -0.671 0.000 0.978 14 K CA -0.682 55.299 56.287 -0.509 0.000 0.883 14 K CB 1.106 33.477 32.500 -0.215 0.000 1.110 14 K HN 0.806 nan 8.250 nan 0.000 0.436 15 A N 2.741 125.020 122.820 -0.902 0.000 2.445 15 A HA 0.605 4.864 4.320 -0.101 0.000 0.242 15 A C 0.462 177.911 177.584 -0.224 0.000 1.075 15 A CA 0.852 52.587 52.037 -0.503 0.000 0.777 15 A CB 0.074 18.876 19.000 -0.330 0.000 1.013 15 A HN 1.033 nan 8.150 nan 0.000 0.493 16 G N -0.844 107.875 108.800 -0.136 0.000 2.381 16 G HA2 0.318 4.218 3.960 -0.101 0.000 0.672 16 G HA3 0.318 4.218 3.960 -0.101 0.000 0.672 16 G C -0.927 173.905 174.900 -0.113 0.000 1.324 16 G CA -0.445 44.593 45.100 -0.102 0.000 0.975 16 G HN 1.404 nan 8.290 nan 0.000 0.593 17 V N 1.550 121.424 119.914 -0.066 0.000 2.498 17 V HA 0.615 4.675 4.120 -0.101 0.000 0.279 17 V C 0.711 176.771 176.094 -0.057 0.000 1.048 17 V CA 0.667 62.932 62.300 -0.058 0.000 0.967 17 V CB 1.056 32.914 31.823 0.058 0.000 0.988 17 V HN 1.042 nan 8.190 nan 0.000 0.473 18 K N 2.074 122.421 120.400 -0.088 0.000 2.466 18 K HA 0.621 4.881 4.320 -0.101 0.000 0.260 18 K C -1.371 175.169 176.600 -0.100 0.000 1.011 18 K CA -1.110 55.138 56.287 -0.066 0.000 0.871 18 K CB 1.594 34.067 32.500 -0.045 0.000 1.404 18 K HN 0.320 nan 8.250 nan 0.000 0.450 19 D N 0.947 121.321 120.400 -0.044 0.000 2.443 19 D HA 0.010 4.590 4.640 -0.101 0.000 0.239 19 D C 0.545 176.860 176.300 0.025 0.000 1.136 19 D CA 0.228 54.218 54.000 -0.016 0.000 0.879 19 D CB 0.207 41.027 40.800 0.033 0.000 1.195 19 D HN 0.454 nan 8.370 nan 0.000 0.443 20 Y N 1.265 121.619 120.300 0.089 0.000 2.274 20 Y HA -0.198 4.293 4.550 -0.099 0.000 0.290 20 Y C 2.394 178.411 175.900 0.196 0.000 1.145 20 Y CA 1.110 59.304 58.100 0.156 0.000 1.203 20 Y CB -0.242 38.249 38.460 0.052 0.000 0.984 20 Y HN 0.453 nan 8.280 nan 0.000 0.533 21 R N 0.475 121.133 120.500 0.264 0.000 2.193 21 R HA -0.122 4.157 4.340 -0.101 0.000 0.229 21 R C 1.637 178.050 176.300 0.188 0.000 1.110 21 R CA 1.451 57.684 56.100 0.223 0.000 0.988 21 R CB -1.069 29.303 30.300 0.120 0.000 0.871 21 R HN 0.363 nan 8.270 nan 0.000 0.458 22 L N 0.893 122.192 121.223 0.127 0.000 2.191 22 L HA -0.083 4.196 4.340 -0.101 0.000 0.212 22 L C 1.524 178.400 176.870 0.010 0.000 1.103 22 L CA 1.506 56.384 54.840 0.064 0.000 0.769 22 L CB -0.235 41.845 42.059 0.036 0.000 0.908 22 L HN 0.300 nan 8.230 nan 0.000 0.438 23 T N -3.205 111.341 114.554 -0.013 0.000 2.999 23 T HA 0.056 4.345 4.350 -0.101 0.000 0.247 23 T C 0.938 175.406 174.700 -0.387 0.000 1.012 23 T CA 0.289 62.226 62.100 -0.272 0.000 1.048 23 T CB 0.171 68.746 68.868 -0.489 0.000 1.020 23 T HN 0.132 nan 8.240 nan 0.000 0.478 24 Y N -0.453 119.887 120.300 0.067 0.000 2.500 24 Y HA 0.420 4.911 4.550 -0.099 0.000 0.246 24 Y C -0.041 175.905 175.900 0.077 0.000 1.146 24 Y CA -1.296 56.825 58.100 0.034 0.000 1.230 24 Y CB 0.519 38.994 38.460 0.026 0.000 1.214 24 Y HN 0.165 nan 8.280 nan 0.000 0.526 25 Y N 2.385 122.733 120.300 0.080 0.000 2.434 25 Y HA 0.424 4.913 4.550 -0.102 0.000 0.341 25 Y C 0.001 175.919 175.900 0.031 0.000 0.965 25 Y CA -1.373 56.754 58.100 0.045 0.000 1.205 25 Y CB 0.595 39.075 38.460 0.033 0.000 1.121 25 Y HN 0.039 nan 8.280 nan 0.000 0.507 26 T N 5.666 120.031 114.554 -0.315 0.000 3.317 26 T HA 0.288 4.577 4.350 -0.101 0.000 0.361 26 T C -2.384 172.169 174.700 -0.245 0.000 1.499 26 T CA -1.851 60.094 62.100 -0.259 0.000 1.529 26 T CB 1.159 69.955 68.868 -0.120 0.000 0.997 26 T HN 0.456 nan 8.240 nan 0.000 0.624 27 P HA 0.080 nan 4.420 nan 0.000 0.233 27 P C 0.196 177.466 177.300 -0.051 0.000 1.167 27 P CA 0.667 63.604 63.100 -0.272 0.000 0.770 27 P CB 0.261 31.740 31.700 -0.368 0.000 0.837 28 D N -1.827 118.551 120.400 -0.037 0.000 2.363 28 D HA 0.012 4.591 4.640 -0.101 0.000 0.214 28 D C 0.324 176.649 176.300 0.041 0.000 1.093 28 D CA -0.375 53.626 54.000 0.002 0.000 0.837 28 D CB -0.505 40.285 40.800 -0.016 0.000 0.948 28 D HN 0.173 nan 8.370 nan 0.000 0.507 29 Y N 1.949 122.216 120.300 -0.055 0.000 2.526 29 Y HA 0.099 4.588 4.550 -0.101 0.000 0.330 29 Y C -0.098 175.738 175.900 -0.107 0.000 1.156 29 Y CA -0.304 57.751 58.100 -0.074 0.000 1.419 29 Y CB 0.577 38.997 38.460 -0.066 0.000 1.250 29 Y HN -0.319 nan 8.280 nan 0.000 0.540 30 V N 8.617 128.126 119.914 -0.676 0.000 2.368 30 V HA 0.186 4.246 4.120 -0.101 0.000 0.266 30 V C -0.099 175.335 176.094 -1.099 0.000 1.045 30 V CA -0.783 61.124 62.300 -0.654 0.000 0.899 30 V CB 0.394 31.987 31.823 -0.382 0.000 1.006 30 V HN 0.730 nan 8.190 nan 0.000 0.470 31 V N 4.057 123.462 119.914 -0.849 0.000 2.872 31 V HA 0.358 4.417 4.120 -0.101 0.000 0.307 31 V C 0.491 176.341 176.094 -0.406 0.000 1.072 31 V CA -0.470 61.424 62.300 -0.676 0.000 1.148 31 V CB 0.099 31.621 31.823 -0.501 0.000 0.954 31 V HN 0.843 nan 8.190 nan 0.000 0.490 32 R N 2.657 123.015 120.500 -0.235 0.000 2.528 32 R HA 0.331 4.611 4.340 -0.101 0.000 0.271 32 R C 0.268 176.516 176.300 -0.086 0.000 1.056 32 R CA -0.561 55.462 56.100 -0.127 0.000 1.117 32 R CB 0.640 30.914 30.300 -0.044 0.000 1.085 32 R HN 0.764 nan 8.270 nan 0.000 0.530 33 D N 0.411 120.773 120.400 -0.064 0.000 2.348 33 D HA -0.087 4.492 4.640 -0.101 0.000 0.216 33 D C 1.362 177.646 176.300 -0.027 0.000 0.970 33 D CA 1.274 55.247 54.000 -0.045 0.000 0.889 33 D CB 0.144 40.926 40.800 -0.030 0.000 0.912 33 D HN 0.629 nan 8.370 nan 0.000 0.524 34 T N -2.597 111.951 114.554 -0.010 0.000 3.086 34 T HA 0.039 4.328 4.350 -0.101 0.000 0.250 34 T C 0.481 175.191 174.700 0.017 0.000 1.074 34 T CA -0.505 61.603 62.100 0.013 0.000 0.988 34 T CB 0.313 69.202 68.868 0.035 0.000 0.988 34 T HN -0.238 nan 8.240 nan 0.000 0.530 35 D N 1.792 122.198 120.400 0.010 0.000 2.382 35 D HA 0.314 4.893 4.640 -0.101 0.000 0.245 35 D C -0.148 176.147 176.300 -0.009 0.000 1.120 35 D CA -0.456 53.571 54.000 0.045 0.000 0.890 35 D CB 0.660 41.497 40.800 0.061 0.000 1.201 35 D HN 0.178 nan 8.370 nan 0.000 0.433 36 I N 2.252 122.840 120.570 0.031 0.000 2.416 36 I HA 0.112 4.221 4.170 -0.101 0.000 0.288 36 I C 0.137 176.293 176.117 0.064 0.000 1.051 36 I CA -0.052 61.203 61.300 -0.075 0.000 1.375 36 I CB 0.354 38.170 38.000 -0.306 0.000 1.407 36 I HN 0.061 nan 8.210 nan 0.000 0.516 37 L N 6.119 127.248 121.223 -0.156 0.000 2.325 37 L HA 0.867 5.147 4.340 -0.101 0.000 0.278 37 L C 0.012 176.774 176.870 -0.181 0.000 1.023 37 L CA -0.773 53.970 54.840 -0.163 0.000 0.811 37 L CB 1.522 43.242 42.059 -0.565 0.000 1.249 37 L HN 0.665 nan 8.230 nan 0.000 0.431 38 A N 2.049 124.965 122.820 0.161 0.000 2.365 38 A HA 0.877 5.136 4.320 -0.101 0.000 0.318 38 A C -0.661 177.020 177.584 0.161 0.000 1.091 38 A CA -0.550 51.535 52.037 0.080 0.000 0.763 38 A CB 1.706 20.692 19.000 -0.024 0.000 1.248 38 A HN 0.753 nan 8.150 nan 0.000 0.442 39 A N 1.783 124.570 122.820 -0.054 0.000 2.267 39 A HA 0.714 4.973 4.320 -0.101 0.000 0.315 39 A C -1.189 176.054 177.584 -0.569 0.000 1.297 39 A CA -0.280 51.495 52.037 -0.436 0.000 0.865 39 A CB -0.170 18.425 19.000 -0.676 0.000 1.165 39 A HN 0.613 nan 8.150 nan 0.000 0.513 40 F N 1.561 121.309 119.950 -0.337 0.000 2.427 40 F HA 0.452 4.915 4.527 -0.107 0.000 0.346 40 F C 0.957 176.607 175.800 -0.250 0.000 1.120 40 F CA -0.362 57.481 58.000 -0.262 0.000 1.033 40 F CB 1.598 40.458 39.000 -0.233 0.000 1.126 40 F HN 0.607 nan 8.300 nan 0.000 0.462 41 R N 5.563 126.050 120.500 -0.022 0.000 2.242 41 R HA 0.381 4.660 4.340 -0.101 0.000 0.334 41 R C -0.799 175.512 176.300 0.018 0.000 1.071 41 R CA -0.187 55.910 56.100 -0.005 0.000 0.922 41 R CB 0.407 30.708 30.300 0.001 0.000 1.023 41 R HN 0.848 nan 8.270 nan 0.000 0.458 42 M N 3.909 123.529 119.600 0.032 0.000 2.311 42 M HA 0.303 4.722 4.480 -0.101 0.000 0.325 42 M C -1.309 175.038 176.300 0.079 0.000 1.061 42 M CA -0.284 55.021 55.300 0.009 0.000 0.957 42 M CB 2.265 34.845 32.600 -0.034 0.000 1.646 42 M HN 0.426 nan 8.290 nan 0.000 0.434 43 T N 6.211 120.796 114.554 0.053 0.000 2.963 43 T HA 0.478 4.767 4.350 -0.101 0.000 0.343 43 T C -2.659 172.080 174.700 0.065 0.000 1.146 43 T CA -1.116 61.030 62.100 0.077 0.000 1.016 43 T CB 0.844 69.748 68.868 0.061 0.000 1.046 43 T HN 0.450 nan 8.240 nan 0.000 0.496 44 P HA 0.174 nan 4.420 nan 0.000 0.274 44 P C 0.092 177.419 177.300 0.044 0.000 1.231 44 P CA -0.642 62.483 63.100 0.042 0.000 0.790 44 P CB 0.580 32.296 31.700 0.026 0.000 0.951 45 Q N 2.321 122.138 119.800 0.029 0.000 2.421 45 Q HA 0.137 4.417 4.340 -0.101 0.000 0.255 45 Q C -1.895 174.122 176.000 0.029 0.000 1.013 45 Q CA -1.279 54.542 55.803 0.029 0.000 0.895 45 Q CB -0.641 28.113 28.738 0.026 0.000 1.271 45 Q HN 0.368 nan 8.270 nan 0.000 0.460 46 P HA -0.061 nan 4.420 nan 0.000 0.262 46 P C 0.529 177.840 177.300 0.018 0.000 1.182 46 P CA 0.973 64.088 63.100 0.025 0.000 0.761 46 P CB 0.296 32.009 31.700 0.021 0.000 0.795 47 G N 1.536 110.346 108.800 0.016 0.000 2.195 47 G HA2 -0.199 3.700 3.960 -0.101 0.000 0.246 47 G HA3 -0.199 3.700 3.960 -0.101 0.000 0.246 47 G C -0.121 174.781 174.900 0.002 0.000 0.984 47 G CA -0.056 45.049 45.100 0.009 0.000 0.633 47 G HN 0.548 nan 8.290 nan 0.000 0.525 48 V N 2.673 122.586 119.914 -0.001 0.000 2.318 48 V HA 0.447 4.507 4.120 -0.101 0.000 0.271 48 V C -1.576 174.484 176.094 -0.056 0.000 1.030 48 V CA -1.647 60.643 62.300 -0.018 0.000 0.844 48 V CB 1.297 33.115 31.823 -0.009 0.000 1.015 48 V HN 0.138 nan 8.190 nan 0.000 0.460 49 P HA 0.113 nan 4.420 nan 0.000 0.267 49 P C -1.926 175.235 177.300 -0.232 0.000 1.200 49 P CA -1.067 61.949 63.100 -0.140 0.000 0.772 49 P CB 0.168 31.792 31.700 -0.126 0.000 0.855 50 P HA -0.169 nan 4.420 nan 0.000 0.216 50 P C 1.027 178.052 177.300 -0.457 0.000 1.150 50 P CA 1.532 64.295 63.100 -0.563 0.000 0.837 50 P CB 0.107 31.158 31.700 -1.082 0.000 0.786 51 E N -0.030 119.875 120.200 -0.491 0.000 2.077 51 E HA -0.207 4.083 4.350 -0.101 0.000 0.193 51 E C 2.092 178.446 176.600 -0.410 0.000 0.989 51 E CA 1.230 57.213 56.400 -0.694 0.000 0.800 51 E CB -0.713 28.444 29.700 -0.906 0.000 0.746 51 E HN 0.263 nan 8.360 nan 0.000 0.452 52 E N 0.056 120.108 120.200 -0.246 0.000 2.072 52 E HA -0.123 4.166 4.350 -0.101 0.000 0.190 52 E C 1.887 178.415 176.600 -0.119 0.000 0.982 52 E CA 0.911 57.251 56.400 -0.100 0.000 0.803 52 E CB -0.545 29.134 29.700 -0.035 0.000 0.755 52 E HN 0.298 nan 8.360 nan 0.000 0.453 53 C N -0.292 118.903 119.300 -0.175 0.000 2.432 53 C HA 0.031 4.431 4.460 -0.101 0.000 0.277 53 C C 2.677 177.500 174.990 -0.277 0.000 1.249 53 C CA 1.417 60.311 59.018 -0.206 0.000 1.725 53 C CB -1.387 26.244 27.740 -0.183 0.000 2.028 53 C HN 0.645 nan 8.230 nan 0.000 0.477 54 G N -0.176 108.471 108.800 -0.256 0.000 2.418 54 G HA2 -0.052 3.847 3.960 -0.101 0.000 0.217 54 G HA3 -0.052 3.847 3.960 -0.101 0.000 0.217 54 G C 1.942 176.720 174.900 -0.204 0.000 1.158 54 G CA 1.071 46.035 45.100 -0.227 0.000 0.771 54 G HN 0.713 nan 8.290 nan 0.000 0.545 55 A N 1.131 123.869 122.820 -0.136 0.000 1.933 55 A HA 0.294 4.554 4.320 -0.101 0.000 0.218 55 A C 2.808 180.195 177.584 -0.328 0.000 1.175 55 A CA 2.154 54.162 52.037 -0.048 0.000 0.628 55 A CB -0.732 18.346 19.000 0.130 0.000 0.814 55 A HN 0.754 nan 8.150 nan 0.000 0.444 56 A N -0.501 121.999 122.820 -0.532 0.000 1.902 56 A HA -0.015 4.245 4.320 -0.101 0.000 0.217 56 A C 2.235 179.219 177.584 -1.001 0.000 1.181 56 A CA 1.818 53.157 52.037 -1.163 0.000 0.623 56 A CB -0.957 17.509 19.000 -0.890 0.000 0.818 56 A HN 0.380 nan 8.150 nan 0.000 0.443 57 V N -0.126 119.348 119.914 -0.733 0.000 2.295 57 V HA -0.261 3.798 4.120 -0.101 0.000 0.246 57 V C 3.076 178.848 176.094 -0.536 0.000 1.049 57 V CA 2.016 63.884 62.300 -0.720 0.000 1.024 57 V CB -1.290 30.050 31.823 -0.805 0.000 0.648 57 V HN 0.628 nan 8.190 nan 0.000 0.447 58 A N -0.022 122.553 122.820 -0.408 0.000 1.883 58 A HA -0.158 4.102 4.320 -0.101 0.000 0.217 58 A C 2.436 179.792 177.584 -0.379 0.000 1.186 58 A CA 2.335 54.208 52.037 -0.273 0.000 0.624 58 A CB -0.904 18.016 19.000 -0.133 0.000 0.822 58 A HN 0.581 nan 8.150 nan 0.000 0.444 59 A N -0.548 121.824 122.820 -0.747 0.000 1.877 59 A HA -0.145 4.115 4.320 -0.101 0.000 0.216 59 A C 1.844 179.074 177.584 -0.589 0.000 1.186 59 A CA 1.588 52.904 52.037 -1.203 0.000 0.620 59 A CB -0.417 17.747 19.000 -1.394 0.000 0.822 59 A HN 0.494 nan 8.150 nan 0.000 0.443 60 E N 0.310 120.177 120.200 -0.555 0.000 2.502 60 E HA -0.019 4.270 4.350 -0.101 0.000 0.194 60 E C 1.226 177.732 176.600 -0.157 0.000 1.062 60 E CA 0.810 57.022 56.400 -0.314 0.000 0.867 60 E CB -0.046 29.367 29.700 -0.478 0.000 0.888 60 E HN 0.713 nan 8.360 nan 0.000 0.510 61 S N -0.963 114.663 115.700 -0.123 0.000 2.568 61 S HA 0.143 4.553 4.470 -0.101 0.000 0.232 61 S C 1.305 175.988 174.600 0.138 0.000 0.975 61 S CA 0.202 58.435 58.200 0.055 0.000 0.949 61 S CB 0.329 63.636 63.200 0.179 0.000 0.829 61 S HN 0.139 nan 8.310 nan 0.000 0.479 62 S N 1.374 117.107 115.700 0.054 0.000 4.640 62 S HA 0.181 4.590 4.470 -0.101 0.000 0.157 62 S C 1.260 175.879 174.600 0.031 0.000 0.963 62 S CA 0.575 58.828 58.200 0.088 0.000 1.235 62 S CB -0.196 63.102 63.200 0.163 0.000 1.848 62 S HN 0.536 nan 8.310 nan 0.000 0.751 63 T N -1.026 113.557 114.554 0.049 0.000 3.009 63 T HA 0.498 4.787 4.350 -0.101 0.000 0.267 63 T C 0.709 175.457 174.700 0.080 0.000 0.942 63 T CA 0.366 62.514 62.100 0.080 0.000 0.883 63 T CB 0.287 69.260 68.868 0.175 0.000 1.192 63 T HN 0.765 nan 8.240 nan 0.000 0.524 64 G N 0.211 109.012 108.800 0.003 0.000 2.441 64 G HA2 0.586 4.485 3.960 -0.101 0.000 0.334 64 G HA3 0.586 4.485 3.960 -0.101 0.000 0.334 64 G C -0.892 174.060 174.900 0.088 0.000 1.161 64 G CA -0.315 44.818 45.100 0.055 0.000 0.935 64 G HN 0.244 nan 8.290 nan 0.000 0.488 65 T N -0.941 113.698 114.554 0.141 0.000 2.633 65 T HA 0.439 4.728 4.350 -0.101 0.000 0.262 65 T C 0.584 175.417 174.700 0.222 0.000 0.920 65 T CA -0.457 61.775 62.100 0.220 0.000 1.062 65 T CB 0.763 69.717 68.868 0.143 0.000 1.390 65 T HN 0.675 nan 8.240 nan 0.000 0.549 66 W N 0.582 121.967 121.300 0.142 0.000 2.770 66 W HA 0.327 4.925 4.660 -0.103 0.000 0.256 66 W C 0.291 176.776 176.519 -0.057 0.000 1.291 66 W CA 0.256 57.636 57.345 0.058 0.000 1.396 66 W CB -0.964 28.560 29.460 0.106 0.000 1.114 66 W HN 0.514 nan 8.180 nan 0.000 0.637 67 T N 1.087 115.177 114.554 -0.773 0.000 2.903 67 T HA 0.335 4.624 4.350 -0.101 0.000 0.299 67 T C -0.465 173.999 174.700 -0.392 0.000 1.093 67 T CA -0.289 61.376 62.100 -0.726 0.000 1.002 67 T CB 1.901 69.922 68.868 -1.412 0.000 1.127 67 T HN -0.219 nan 8.240 nan 0.000 0.488 68 T N 2.820 117.260 114.554 -0.190 0.000 2.888 68 T HA 0.437 4.726 4.350 -0.101 0.000 0.301 68 T C 0.253 175.014 174.700 0.101 0.000 1.001 68 T CA -0.356 61.737 62.100 -0.011 0.000 1.147 68 T CB 0.135 69.038 68.868 0.059 0.000 0.931 68 T HN 0.646 nan 8.240 nan 0.000 0.541 69 V N 2.959 122.890 119.914 0.029 0.000 2.581 69 V HA 0.495 4.555 4.120 -0.101 0.000 0.303 69 V C 1.149 177.091 176.094 -0.253 0.000 1.041 69 V CA -1.148 61.081 62.300 -0.118 0.000 0.907 69 V CB 1.344 33.009 31.823 -0.263 0.000 0.994 69 V HN 1.048 nan 8.190 nan 0.000 0.442 70 W N 2.262 123.131 121.300 -0.718 0.000 2.467 70 W HA -0.068 4.532 4.660 -0.099 0.000 0.275 70 W C 1.439 177.722 176.519 -0.393 0.000 1.239 70 W CA 1.296 58.047 57.345 -0.989 0.000 1.266 70 W CB -1.592 26.945 29.460 -1.538 0.000 1.112 70 W HN 0.743 nan 8.180 nan 0.000 0.576 71 T N -1.140 112.795 114.554 -1.032 0.000 3.051 71 T HA -0.187 4.102 4.350 -0.101 0.000 0.269 71 T C 1.084 175.576 174.700 -0.346 0.000 1.127 71 T CA 1.463 63.033 62.100 -0.882 0.000 1.107 71 T CB -0.575 67.656 68.868 -1.062 0.000 0.898 71 T HN -0.089 nan 8.240 nan 0.000 0.517 72 D N 2.123 122.391 120.400 -0.221 0.000 2.158 72 D HA -0.054 4.526 4.640 -0.101 0.000 0.197 72 D C 2.319 178.604 176.300 -0.024 0.000 0.995 72 D CA 1.434 55.384 54.000 -0.084 0.000 0.846 72 D CB -0.886 39.897 40.800 -0.028 0.000 0.941 72 D HN 0.608 nan 8.370 nan 0.000 0.456 73 G N 0.098 108.904 108.800 0.009 0.000 2.509 73 G HA2 -0.128 3.772 3.960 -0.101 0.000 0.218 73 G HA3 -0.128 3.772 3.960 -0.101 0.000 0.218 73 G C 1.612 176.545 174.900 0.056 0.000 1.124 73 G CA 0.017 45.151 45.100 0.057 0.000 0.776 73 G HN 0.276 nan 8.290 nan 0.000 0.547 74 L N -0.271 120.973 121.223 0.036 0.000 2.395 74 L HA 0.155 4.434 4.340 -0.101 0.000 0.218 74 L C 1.740 178.626 176.870 0.028 0.000 1.130 74 L CA 0.488 55.351 54.840 0.039 0.000 0.826 74 L CB -0.019 42.053 42.059 0.022 0.000 0.941 74 L HN 0.221 nan 8.230 nan 0.000 0.451 75 T N -2.438 112.131 114.554 0.025 0.000 2.718 75 T HA 0.300 4.589 4.350 -0.101 0.000 0.267 75 T C -0.480 174.277 174.700 0.095 0.000 0.957 75 T CA -0.453 61.691 62.100 0.073 0.000 1.025 75 T CB 1.928 70.827 68.868 0.051 0.000 1.355 75 T HN -0.124 nan 8.240 nan 0.000 0.572 76 S N 1.484 117.284 115.700 0.166 0.000 2.667 76 S HA 0.376 4.785 4.470 -0.101 0.000 0.304 76 S C 0.768 175.430 174.600 0.104 0.000 1.135 76 S CA -0.688 57.561 58.200 0.082 0.000 1.125 76 S CB 0.381 63.582 63.200 0.001 0.000 0.996 76 S HN 0.558 nan 8.310 nan 0.000 0.474 77 L N 4.276 125.535 121.223 0.059 0.000 2.131 77 L HA 0.021 4.300 4.340 -0.101 0.000 0.210 77 L C 1.766 178.614 176.870 -0.037 0.000 1.092 77 L CA 1.863 56.727 54.840 0.040 0.000 0.759 77 L CB -0.488 41.562 42.059 -0.016 0.000 0.903 77 L HN 0.606 nan 8.230 nan 0.000 0.435 78 D N -0.800 119.555 120.400 -0.075 0.000 2.116 78 D HA -0.256 4.323 4.640 -0.101 0.000 0.193 78 D C 2.305 178.516 176.300 -0.149 0.000 0.998 78 D CA 1.289 55.222 54.000 -0.111 0.000 0.836 78 D CB -0.100 40.647 40.800 -0.088 0.000 0.951 78 D HN 0.296 nan 8.370 nan 0.000 0.449 79 R N -0.916 119.453 120.500 -0.219 0.000 2.092 79 R HA -0.132 4.147 4.340 -0.101 0.000 0.231 79 R C 1.527 177.539 176.300 -0.480 0.000 1.119 79 R CA 1.163 57.010 56.100 -0.423 0.000 0.970 79 R CB -0.015 29.864 30.300 -0.703 0.000 0.864 79 R HN 0.245 nan 8.270 nan 0.000 0.440 80 Y N 0.420 120.700 120.300 -0.033 0.000 2.498 80 Y HA 0.151 4.640 4.550 -0.101 0.000 0.259 80 Y C 0.153 176.045 175.900 -0.013 0.000 1.086 80 Y CA -0.242 57.843 58.100 -0.025 0.000 1.287 80 Y CB 0.198 38.642 38.460 -0.026 0.000 1.146 80 Y HN -0.047 nan 8.280 nan 0.000 0.523 81 K N 1.204 121.661 120.400 0.095 0.000 2.436 81 K HA 0.321 4.580 4.320 -0.101 0.000 0.275 81 K C 0.607 177.239 176.600 0.053 0.000 0.999 81 K CA 0.076 56.438 56.287 0.125 0.000 0.980 81 K CB 0.593 33.102 32.500 0.016 0.000 0.919 81 K HN 0.133 nan 8.250 nan 0.000 0.484 82 G N 2.471 111.336 108.800 0.109 0.000 2.483 82 G HA2 0.200 4.099 3.960 -0.101 0.000 0.248 82 G HA3 0.200 4.099 3.960 -0.101 0.000 0.248 82 G C -0.781 174.088 174.900 -0.051 0.000 1.248 82 G CA -0.870 44.169 45.100 -0.102 0.000 0.838 82 G HN 0.639 nan 8.290 nan 0.000 0.566 83 R N 0.609 121.002 120.500 -0.178 0.000 2.483 83 R HA 0.262 4.542 4.340 -0.101 0.000 0.303 83 R C -0.893 175.432 176.300 0.042 0.000 0.987 83 R CA -0.627 55.412 56.100 -0.102 0.000 0.881 83 R CB 1.701 31.785 30.300 -0.360 0.000 1.177 83 R HN 0.526 nan 8.270 nan 0.000 0.451 84 C N 5.356 124.709 119.300 0.088 0.000 2.520 84 C HA 0.178 4.578 4.460 -0.101 0.000 0.369 84 C C 1.045 176.138 174.990 0.173 0.000 1.244 84 C CA -0.372 58.725 59.018 0.132 0.000 1.677 84 C CB -1.198 26.641 27.740 0.165 0.000 2.324 84 C HN 0.983 nan 8.230 nan 0.000 0.557 85 Y N 2.083 122.469 120.300 0.145 0.000 2.445 85 Y HA 0.527 5.016 4.550 -0.102 0.000 0.247 85 Y C 0.191 176.165 175.900 0.123 0.000 1.129 85 Y CA -0.379 57.782 58.100 0.101 0.000 1.251 85 Y CB 0.039 38.618 38.460 0.199 0.000 1.176 85 Y HN 0.528 nan 8.280 nan 0.000 0.522 86 D N 0.463 120.793 120.400 -0.116 0.000 2.769 86 D HA 0.463 5.043 4.640 -0.101 0.000 0.219 86 D C -1.708 174.701 176.300 0.182 0.000 1.245 86 D CA -0.384 53.633 54.000 0.029 0.000 0.801 86 D CB 1.914 42.644 40.800 -0.116 0.000 1.598 86 D HN 0.173 nan 8.370 nan 0.000 0.485 87 I N 2.181 122.882 120.570 0.218 0.000 2.478 87 I HA 0.322 4.431 4.170 -0.101 0.000 0.287 87 I C -0.421 175.831 176.117 0.226 0.000 1.042 87 I CA -0.624 60.798 61.300 0.204 0.000 1.067 87 I CB 2.044 40.093 38.000 0.080 0.000 1.233 87 I HN 0.172 nan 8.210 nan 0.000 0.431 88 E N 7.179 127.545 120.200 0.277 0.000 2.183 88 E HA 0.424 4.713 4.350 -0.101 0.000 0.271 88 E C -2.494 174.249 176.600 0.239 0.000 0.919 88 E CA -1.971 54.573 56.400 0.239 0.000 0.781 88 E CB 1.672 31.526 29.700 0.257 0.000 1.140 88 E HN 0.227 nan 8.360 nan 0.000 0.402 89 P HA -0.016 nan 4.420 nan 0.000 0.269 89 P C -0.787 176.508 177.300 -0.008 0.000 1.215 89 P CA -0.191 62.940 63.100 0.053 0.000 0.780 89 P CB 0.522 32.247 31.700 0.042 0.000 0.898 90 V N 4.865 124.714 119.914 -0.109 0.000 2.350 90 V HA 0.269 4.328 4.120 -0.101 0.000 0.276 90 V C -1.909 174.147 176.094 -0.064 0.000 1.028 90 V CA -1.896 60.368 62.300 -0.060 0.000 0.860 90 V CB 0.914 32.699 31.823 -0.063 0.000 0.990 90 V HN 0.570 nan 8.190 nan 0.000 0.453 91 P HA 0.229 nan 4.420 nan 0.000 0.267 91 P C 0.913 178.198 177.300 -0.025 0.000 1.205 91 P CA 0.998 64.083 63.100 -0.026 0.000 0.765 91 P CB 1.062 32.753 31.700 -0.014 0.000 0.828 92 G N 1.597 110.381 108.800 -0.026 0.000 2.217 92 G HA2 -0.163 3.736 3.960 -0.101 0.000 0.246 92 G HA3 -0.163 3.736 3.960 -0.101 0.000 0.246 92 G C -0.156 174.725 174.900 -0.031 0.000 0.990 92 G CA -0.228 44.859 45.100 -0.020 0.000 0.627 92 G HN 0.576 nan 8.290 nan 0.000 0.522 93 E N 0.443 120.609 120.200 -0.056 0.000 2.224 93 E HA 0.483 4.772 4.350 -0.101 0.000 0.265 93 E C -0.438 176.087 176.600 -0.125 0.000 0.878 93 E CA -0.702 55.649 56.400 -0.082 0.000 0.759 93 E CB 1.630 31.270 29.700 -0.101 0.000 1.164 93 E HN 0.098 nan 8.360 nan 0.000 0.414 94 D N 0.896 121.237 120.400 -0.100 0.000 2.354 94 D HA -0.024 4.555 4.640 -0.101 0.000 0.209 94 D C 0.651 176.867 176.300 -0.141 0.000 1.015 94 D CA 0.545 54.485 54.000 -0.100 0.000 0.867 94 D CB 0.327 41.103 40.800 -0.041 0.000 0.933 94 D HN 0.222 nan 8.370 nan 0.000 0.520 95 N N -0.064 118.537 118.700 -0.164 0.000 2.307 95 N HA 0.061 4.740 4.740 -0.101 0.000 0.248 95 N C -1.032 174.369 175.510 -0.182 0.000 1.322 95 N CA -0.052 52.923 53.050 -0.124 0.000 0.861 95 N CB 0.517 39.006 38.487 0.004 0.000 1.303 95 N HN -0.081 nan 8.380 nan 0.000 0.498 96 Q N 0.326 119.914 119.800 -0.354 0.000 2.312 96 Q HA 0.395 4.674 4.340 -0.101 0.000 0.263 96 Q C -1.342 174.336 176.000 -0.536 0.000 0.995 96 Q CA -0.642 55.002 55.803 -0.266 0.000 0.853 96 Q CB 1.926 30.592 28.738 -0.120 0.000 1.300 96 Q HN 0.225 nan 8.270 nan 0.000 0.448 97 Y N 0.815 121.111 120.300 -0.007 0.000 2.512 97 Y HA 0.425 4.914 4.550 -0.102 0.000 0.348 97 Y C -0.294 175.593 175.900 -0.022 0.000 0.990 97 Y CA -1.192 56.905 58.100 -0.006 0.000 1.033 97 Y CB 1.404 39.852 38.460 -0.020 0.000 1.259 97 Y HN 0.416 nan 8.280 nan 0.000 0.461 98 I N 2.692 123.341 120.570 0.132 0.000 2.297 98 I HA 0.423 4.533 4.170 -0.101 0.000 0.291 98 I C 0.118 176.192 176.117 -0.073 0.000 1.033 98 I CA -0.748 60.533 61.300 -0.032 0.000 1.253 98 I CB 0.339 38.301 38.000 -0.062 0.000 1.396 98 I HN 0.690 nan 8.210 nan 0.000 0.476 99 A N 7.494 130.249 122.820 -0.109 0.000 2.274 99 A HA 0.610 4.870 4.320 -0.101 0.000 0.309 99 A C -1.139 176.342 177.584 -0.171 0.000 1.226 99 A CA -0.340 51.659 52.037 -0.062 0.000 0.853 99 A CB 0.222 19.200 19.000 -0.037 0.000 1.146 99 A HN 0.531 nan 8.150 nan 0.000 0.518 100 Y N 1.638 121.886 120.300 -0.086 0.000 2.328 100 Y HA 0.478 4.969 4.550 -0.099 0.000 0.337 100 Y C 0.096 175.855 175.900 -0.235 0.000 1.008 100 Y CA -0.375 57.608 58.100 -0.193 0.000 1.129 100 Y CB 1.815 39.925 38.460 -0.584 0.000 1.185 100 Y HN 0.386 nan 8.280 nan 0.000 0.476 101 V N 3.192 123.234 119.914 0.215 0.000 2.540 101 V HA 0.773 4.832 4.120 -0.101 0.000 0.302 101 V C -0.311 175.916 176.094 0.221 0.000 1.035 101 V CA -1.069 61.327 62.300 0.159 0.000 0.873 101 V CB 1.565 33.413 31.823 0.043 0.000 0.992 101 V HN 0.853 nan 8.190 nan 0.000 0.428 102 A N 4.487 127.417 122.820 0.184 0.000 2.292 102 A HA 0.883 5.142 4.320 -0.101 0.000 0.319 102 A C -1.237 176.244 177.584 -0.173 0.000 1.206 102 A CA -0.303 51.790 52.037 0.093 0.000 0.835 102 A CB 0.536 19.619 19.000 0.138 0.000 1.164 102 A HN 0.734 nan 8.150 nan 0.000 0.505 106 D N 1.676 122.161 120.400 0.143 0.000 2.309 106 D HA -0.013 4.566 4.640 -0.101 0.000 0.212 106 D C 2.042 178.379 176.300 0.060 0.000 0.968 106 D CA 1.141 55.225 54.000 0.140 0.000 0.882 106 D CB 0.050 40.988 40.800 0.229 0.000 0.918 106 D HN 0.432 nan 8.370 nan 0.000 0.503 107 L N -0.762 120.409 121.223 -0.087 0.000 2.376 107 L HA -0.008 4.271 4.340 -0.101 0.000 0.219 107 L C 0.192 176.705 176.870 -0.595 0.000 1.133 107 L CA 0.412 55.006 54.840 -0.410 0.000 0.816 107 L CB -0.149 41.501 42.059 -0.683 0.000 0.933 107 L HN -0.091 nan 8.230 nan 0.000 0.449 108 F N -0.393 119.517 119.950 -0.066 0.000 2.480 108 F HA 0.299 4.762 4.527 -0.107 0.000 0.329 108 F C 0.658 176.485 175.800 0.046 0.000 1.091 108 F CA -1.112 56.841 58.000 -0.078 0.000 0.972 108 F CB 1.038 39.799 39.000 -0.399 0.000 1.150 108 F HN -0.190 nan 8.300 nan 0.000 0.467 109 E N 1.819 122.174 120.200 0.258 0.000 2.324 109 E HA 0.102 4.392 4.350 -0.101 0.000 0.271 109 E C -0.753 175.992 176.600 0.241 0.000 1.028 109 E CA -0.517 55.993 56.400 0.185 0.000 0.890 109 E CB 0.536 30.298 29.700 0.104 0.000 1.004 109 E HN 0.498 nan 8.360 nan 0.000 0.431 110 E N 2.511 122.790 120.200 0.132 0.000 2.465 110 E HA 0.149 4.439 4.350 -0.101 0.000 0.260 110 E C 0.881 177.263 176.600 -0.363 0.000 0.980 110 E CA 1.328 57.701 56.400 -0.044 0.000 0.927 110 E CB 0.510 30.185 29.700 -0.043 0.000 0.934 110 E HN 0.805 nan 8.360 nan 0.000 0.459 111 G N 2.575 110.750 108.800 -1.042 0.000 2.155 111 G HA2 -0.324 3.575 3.960 -0.101 0.000 0.257 111 G HA3 -0.324 3.575 3.960 -0.101 0.000 0.257 111 G C 0.307 174.724 174.900 -0.804 0.000 0.983 111 G CA 0.440 44.691 45.100 -1.414 0.000 0.676 111 G HN 0.551 nan 8.290 nan 0.000 0.528 112 S N -0.466 115.014 115.700 -0.368 0.000 2.577 112 S HA 0.539 4.948 4.470 -0.101 0.000 0.294 112 S C 1.480 176.214 174.600 0.223 0.000 1.161 112 S CA 0.119 58.333 58.200 0.024 0.000 1.143 112 S CB 1.265 64.495 63.200 0.050 0.000 0.991 112 S HN 0.562 nan 8.310 nan 0.000 0.475 113 V N 4.753 124.784 119.914 0.194 0.000 2.407 113 V HA -0.129 3.931 4.120 -0.101 0.000 0.248 113 V C 2.597 178.551 176.094 -0.234 0.000 1.055 113 V CA 2.443 64.668 62.300 -0.125 0.000 1.049 113 V CB -1.065 30.391 31.823 -0.611 0.000 0.662 113 V HN 0.838 nan 8.190 nan 0.000 0.455 114 T N 0.157 114.634 114.554 -0.127 0.000 2.624 114 T HA -0.298 3.991 4.350 -0.101 0.000 0.268 114 T C 1.921 176.681 174.700 0.101 0.000 1.041 114 T CA 2.128 64.229 62.100 0.002 0.000 1.159 114 T CB -0.536 68.379 68.868 0.080 0.000 0.863 114 T HN 0.587 nan 8.240 nan 0.000 0.434 115 N N 0.419 119.201 118.700 0.135 0.000 2.120 115 N HA -0.096 4.583 4.740 -0.101 0.000 0.188 115 N C 2.122 177.791 175.510 0.264 0.000 1.024 115 N CA 1.292 54.449 53.050 0.178 0.000 0.852 115 N CB -0.225 38.371 38.487 0.182 0.000 1.003 115 N HN 0.413 nan 8.380 nan 0.000 0.424 116 M N -0.265 119.543 119.600 0.347 0.000 2.086 116 M HA -0.167 4.252 4.480 -0.101 0.000 0.261 116 M C 1.514 178.017 176.300 0.338 0.000 1.067 116 M CA 1.521 57.063 55.300 0.403 0.000 1.116 116 M CB -0.178 32.591 32.600 0.282 0.000 1.348 116 M HN 0.026 nan 8.290 nan 0.000 0.407 117 F N 0.614 120.572 119.950 0.013 0.000 2.171 117 F HA -0.156 4.296 4.527 -0.125 0.000 0.300 117 F C 2.533 178.363 175.800 0.049 0.000 1.090 117 F CA 1.684 59.687 58.000 0.006 0.000 1.293 117 F CB -1.395 37.591 39.000 -0.024 0.000 1.013 117 F HN 0.197 nan 8.300 nan 0.000 0.486 118 T N -1.069 113.630 114.554 0.243 0.000 2.746 118 T HA -0.168 4.122 4.350 -0.101 0.000 0.267 118 T C 2.351 177.116 174.700 0.109 0.000 1.039 118 T CA 1.703 63.896 62.100 0.155 0.000 1.142 118 T CB -0.391 68.551 68.868 0.123 0.000 0.866 118 T HN 0.158 nan 8.240 nan 0.000 0.444 119 S N 0.922 116.672 115.700 0.084 0.000 2.338 119 S HA 0.067 4.476 4.470 -0.101 0.000 0.218 119 S C 2.064 176.688 174.600 0.039 0.000 1.032 119 S CA 0.914 59.125 58.200 0.018 0.000 0.999 119 S CB -0.335 62.804 63.200 -0.102 0.000 0.905 119 S HN 0.406 nan 8.310 nan 0.000 0.439 120 I N 1.413 121.990 120.570 0.013 0.000 2.439 120 I HA -0.056 4.053 4.170 -0.101 0.000 0.251 120 I C 1.608 177.877 176.117 0.252 0.000 1.139 120 I CA 0.958 62.290 61.300 0.053 0.000 1.438 120 I CB -0.076 37.856 38.000 -0.113 0.000 1.085 120 I HN 0.256 nan 8.210 nan 0.000 0.427 121 V N -3.141 116.862 119.914 0.149 0.000 3.253 121 V HA 0.470 4.529 4.120 -0.101 0.000 0.320 121 V C 1.588 177.779 176.094 0.162 0.000 1.442 121 V CA 0.286 62.718 62.300 0.221 0.000 1.097 121 V CB -0.319 31.399 31.823 -0.174 0.000 1.008 121 V HN 0.211 nan 8.190 nan 0.000 0.463 122 G N 1.746 110.645 108.800 0.164 0.000 2.414 122 G HA2 -0.143 3.757 3.960 -0.101 0.000 0.215 122 G HA3 -0.143 3.757 3.960 -0.101 0.000 0.215 122 G C 1.180 176.183 174.900 0.173 0.000 1.188 122 G CA 1.338 46.523 45.100 0.142 0.000 0.783 122 G HN 0.550 nan 8.290 nan 0.000 0.537 123 N N -0.609 118.222 118.700 0.219 0.000 2.297 123 N HA 0.010 4.689 4.740 -0.101 0.000 0.208 123 N C 2.166 177.911 175.510 0.391 0.000 1.176 123 N CA 0.825 54.036 53.050 0.269 0.000 0.882 123 N CB 0.522 39.175 38.487 0.278 0.000 1.134 123 N HN 0.275 nan 8.380 nan 0.000 0.489 124 V N -1.366 118.716 119.914 0.281 0.000 2.913 124 V HA 0.013 4.072 4.120 -0.101 0.000 0.260 124 V C 1.591 177.747 176.094 0.104 0.000 1.098 124 V CA 1.159 63.491 62.300 0.053 0.000 1.121 124 V CB -1.132 30.478 31.823 -0.355 0.000 0.714 124 V HN -0.084 nan 8.190 nan 0.000 0.487 125 F N 2.481 122.498 119.950 0.111 0.000 2.502 125 F HA 0.314 4.802 4.527 -0.066 0.000 0.298 125 F C 2.343 178.271 175.800 0.213 0.000 1.111 125 F CA 1.082 59.164 58.000 0.138 0.000 1.445 125 F CB -0.633 38.434 39.000 0.112 0.000 1.081 125 F HN 0.328 nan 8.300 nan 0.000 0.558 126 G N -1.524 107.488 108.800 0.353 0.000 3.088 126 G HA2 0.029 3.928 3.960 -0.101 0.000 0.217 126 G HA3 0.029 3.928 3.960 -0.101 0.000 0.217 126 G C 0.202 175.169 174.900 0.112 0.000 1.159 126 G CA -0.213 45.005 45.100 0.197 0.000 0.760 126 G HN 0.011 nan 8.290 nan 0.000 0.550 127 F N 1.287 121.244 119.950 0.012 0.000 2.572 127 F HA 0.198 4.662 4.527 -0.106 0.000 0.370 127 F C 1.754 177.547 175.800 -0.012 0.000 1.103 127 F CA 0.151 58.141 58.000 -0.018 0.000 1.286 127 F CB 1.104 40.064 39.000 -0.066 0.000 1.105 127 F HN -0.055 nan 8.300 nan 0.000 0.583 128 K N 2.478 122.893 120.400 0.026 0.000 2.147 128 K HA -0.128 4.131 4.320 -0.101 0.000 0.205 128 K C 1.923 178.565 176.600 0.070 0.000 1.049 128 K CA 1.212 57.514 56.287 0.026 0.000 0.936 128 K CB -0.158 32.329 32.500 -0.023 0.000 0.722 128 K HN 0.700 nan 8.250 nan 0.000 0.446 129 A N 1.258 124.155 122.820 0.128 0.000 2.209 129 A HA 0.012 4.272 4.320 -0.101 0.000 0.212 129 A C 0.736 178.352 177.584 0.055 0.000 1.158 129 A CA 0.505 52.600 52.037 0.097 0.000 0.742 129 A CB -0.531 18.548 19.000 0.131 0.000 0.790 129 A HN 0.255 nan 8.150 nan 0.000 0.472 130 L N -5.996 115.263 121.223 0.061 0.000 2.341 130 L HA 0.692 4.971 4.340 -0.101 0.000 0.267 130 L C 0.537 177.437 176.870 0.049 0.000 1.009 130 L CA -0.789 54.067 54.840 0.027 0.000 0.819 130 L CB 1.378 43.420 42.059 -0.029 0.000 1.323 130 L HN -0.033 nan 8.230 nan 0.000 0.425 131 R N 1.280 121.809 120.500 0.048 0.000 2.206 131 R HA 0.680 4.959 4.340 -0.101 0.000 0.198 131 R C -0.044 176.306 176.300 0.084 0.000 0.986 131 R CA 0.628 56.758 56.100 0.051 0.000 1.029 131 R CB 0.495 30.820 30.300 0.041 0.000 0.966 131 R HN 0.853 nan 8.270 nan 0.000 0.487 132 A N 0.765 123.660 122.820 0.125 0.000 2.605 132 A HA 0.600 4.859 4.320 -0.101 0.000 0.294 132 A C -2.103 175.576 177.584 0.159 0.000 1.062 132 A CA -0.622 51.581 52.037 0.277 0.000 0.682 132 A CB 1.685 20.818 19.000 0.221 0.000 1.278 132 A HN 0.038 nan 8.150 nan 0.000 0.410 133 L N 0.658 121.961 121.223 0.133 0.000 2.526 133 L HA 0.773 5.052 4.340 -0.101 0.000 0.263 133 L C -0.683 176.084 176.870 -0.171 0.000 0.943 133 L CA -0.070 54.640 54.840 -0.217 0.000 0.859 133 L CB 1.948 43.604 42.059 -0.672 0.000 1.313 133 L HN 0.847 nan 8.230 nan 0.000 0.406 134 R N 4.185 124.684 120.500 -0.002 0.000 2.532 134 R HA 0.578 4.857 4.340 -0.101 0.000 0.297 134 R C -1.740 174.632 176.300 0.120 0.000 0.984 134 R CA -0.893 55.283 56.100 0.126 0.000 0.884 134 R CB 1.627 31.978 30.300 0.085 0.000 1.182 134 R HN 0.662 nan 8.270 nan 0.000 0.442 135 L N 4.657 125.987 121.223 0.179 0.000 2.325 135 L HA 0.206 4.485 4.340 -0.101 0.000 0.284 135 L C 0.697 177.472 176.870 -0.159 0.000 1.089 135 L CA 0.615 55.377 54.840 -0.130 0.000 0.836 135 L CB 1.016 42.996 42.059 -0.133 0.000 1.184 135 L HN 0.730 nan 8.230 nan 0.000 0.444 136 E N 2.272 122.281 120.200 -0.318 0.000 2.166 136 E HA 0.090 4.380 4.350 -0.101 0.000 0.192 136 E C -0.221 176.190 176.600 -0.316 0.000 0.967 136 E CA 0.512 56.698 56.400 -0.357 0.000 0.840 136 E CB 0.421 29.629 29.700 -0.819 0.000 0.795 136 E HN 0.684 nan 8.360 nan 0.000 0.470 137 D N -1.085 119.125 120.400 -0.316 0.000 2.623 137 D HA 0.383 4.962 4.640 -0.101 0.000 0.241 137 D C -1.516 174.848 176.300 0.106 0.000 1.241 137 D CA -0.459 53.515 54.000 -0.043 0.000 0.788 137 D CB 1.454 42.275 40.800 0.036 0.000 1.413 137 D HN -0.158 nan 8.370 nan 0.000 0.429 138 L N 1.532 122.829 121.223 0.122 0.000 2.410 138 L HA 0.497 4.777 4.340 -0.101 0.000 0.270 138 L C -0.104 176.686 176.870 -0.132 0.000 0.983 138 L CA -0.927 53.889 54.840 -0.040 0.000 0.822 138 L CB 2.170 44.159 42.059 -0.117 0.000 1.285 138 L HN 0.171 nan 8.230 nan 0.000 0.409 139 R N 4.426 124.620 120.500 -0.510 0.000 2.205 139 R HA 0.344 4.623 4.340 -0.101 0.000 0.342 139 R C -0.883 175.206 176.300 -0.352 0.000 1.058 139 R CA -0.584 55.228 56.100 -0.479 0.000 0.904 139 R CB 0.407 30.262 30.300 -0.741 0.000 1.089 139 R HN 0.437 nan 8.270 nan 0.000 0.471 140 I N 8.048 128.414 120.570 -0.339 0.000 2.291 140 I HA 0.251 4.361 4.170 -0.101 0.000 0.292 140 I C -1.911 174.055 176.117 -0.251 0.000 1.064 140 I CA -2.847 58.283 61.300 -0.283 0.000 1.269 140 I CB 0.893 38.680 38.000 -0.355 0.000 1.418 140 I HN 0.267 nan 8.210 nan 0.000 0.485 141 P HA 0.221 nan 4.420 nan 0.000 0.274 141 P C -2.255 175.027 177.300 -0.029 0.000 1.231 141 P CA -1.432 61.617 63.100 -0.085 0.000 0.790 141 P CB 0.471 32.148 31.700 -0.039 0.000 0.951 142 P HA -0.208 nan 4.420 nan 0.000 0.216 142 P C 1.514 178.856 177.300 0.071 0.000 1.150 142 P CA 2.329 65.445 63.100 0.027 0.000 0.843 142 P CB -0.476 31.247 31.700 0.038 0.000 0.787 143 A N -2.159 120.710 122.820 0.081 0.000 2.019 143 A HA -0.220 4.039 4.320 -0.101 0.000 0.219 143 A C 2.184 179.884 177.584 0.193 0.000 1.164 143 A CA 1.348 53.453 52.037 0.112 0.000 0.644 143 A CB -1.633 17.424 19.000 0.096 0.000 0.805 143 A HN 0.158 nan 8.150 nan 0.000 0.449 144 Y N -0.043 120.287 120.300 0.050 0.000 2.347 144 Y HA -0.001 4.485 4.550 -0.106 0.000 0.294 144 Y C 2.344 178.384 175.900 0.234 0.000 1.117 144 Y CA 0.893 59.059 58.100 0.111 0.000 1.184 144 Y CB -0.237 38.245 38.460 0.036 0.000 1.047 144 Y HN 0.052 nan 8.280 nan 0.000 0.546 145 V N 0.754 120.739 119.914 0.118 0.000 2.324 145 V HA -0.331 3.728 4.120 -0.101 0.000 0.250 145 V C 2.205 178.407 176.094 0.180 0.000 1.060 145 V CA 2.090 64.446 62.300 0.093 0.000 1.042 145 V CB -0.532 31.338 31.823 0.079 0.000 0.650 145 V HN 0.241 nan 8.190 nan 0.000 0.450 146 K N 0.551 121.028 120.400 0.128 0.000 2.515 146 K HA -0.075 4.185 4.320 -0.101 0.000 0.196 146 K C 2.033 178.668 176.600 0.058 0.000 1.038 146 K CA 1.465 57.809 56.287 0.096 0.000 0.967 146 K CB -0.716 31.829 32.500 0.075 0.000 0.780 146 K HN 0.766 nan 8.250 nan 0.000 0.483 147 T N -2.148 112.419 114.554 0.022 0.000 3.129 147 T HA 0.095 4.384 4.350 -0.101 0.000 0.251 147 T C 0.466 174.963 174.700 -0.339 0.000 1.117 147 T CA -0.181 61.821 62.100 -0.164 0.000 1.034 147 T CB -0.228 68.474 68.868 -0.277 0.000 0.968 147 T HN -0.166 nan 8.240 nan 0.000 0.526 148 F N 0.442 120.302 119.950 -0.150 0.000 2.422 148 F HA 0.540 5.003 4.527 -0.107 0.000 0.333 148 F C 1.353 177.106 175.800 -0.078 0.000 1.095 148 F CA -1.410 56.514 58.000 -0.128 0.000 1.038 148 F CB 1.564 40.477 39.000 -0.145 0.000 1.156 148 F HN -0.262 nan 8.300 nan 0.000 0.483 149 V N 2.178 122.135 119.914 0.073 0.000 2.343 149 V HA -0.008 4.051 4.120 -0.101 0.000 0.247 149 V C 1.393 177.508 176.094 0.035 0.000 1.051 149 V CA 1.579 63.896 62.300 0.028 0.000 1.036 149 V CB -1.334 30.485 31.823 -0.006 0.000 0.654 149 V HN 1.159 nan 8.190 nan 0.000 0.451 153 H N -0.685 118.358 119.070 -0.044 0.000 2.067 153 H HA 0.485 4.980 4.556 -0.101 0.000 0.220 153 H C 1.010 176.325 175.328 -0.023 0.000 0.883 153 H CA 1.261 57.293 56.048 -0.026 0.000 1.042 153 H CB 0.385 30.136 29.762 -0.019 0.000 1.305 153 H HN 0.318 nan 8.280 nan 0.000 0.430 154 G N 1.134 109.985 108.800 0.086 0.000 2.746 154 G HA2 -0.213 3.687 3.960 -0.101 0.000 0.685 154 G HA3 -0.213 3.687 3.960 -0.101 0.000 0.685 154 G C 0.806 175.747 174.900 0.069 0.000 1.350 154 G CA -0.023 45.098 45.100 0.034 0.000 0.837 154 G HN 0.223 nan 8.290 nan 0.000 0.564 155 I N 0.277 120.875 120.570 0.047 0.000 2.163 155 I HA -0.270 3.840 4.170 -0.101 0.000 0.243 155 I C 2.988 179.154 176.117 0.081 0.000 1.085 155 I CA 2.403 63.742 61.300 0.065 0.000 1.347 155 I CB -0.312 37.715 38.000 0.045 0.000 1.044 155 I HN 0.633 nan 8.210 nan 0.000 0.408 156 Q N 0.145 119.992 119.800 0.079 0.000 2.050 156 Q HA -0.137 4.143 4.340 -0.101 0.000 0.202 156 Q C 2.308 178.374 176.000 0.110 0.000 0.980 156 Q CA 1.508 57.372 55.803 0.101 0.000 0.840 156 Q CB -0.589 28.199 28.738 0.084 0.000 0.898 156 Q HN 0.340 nan 8.270 nan 0.000 0.424 157 V N 0.852 120.825 119.914 0.100 0.000 2.343 157 V HA -0.284 3.775 4.120 -0.101 0.000 0.247 157 V C 2.219 178.357 176.094 0.073 0.000 1.051 157 V CA 2.102 64.464 62.300 0.103 0.000 1.036 157 V CB -0.599 31.311 31.823 0.144 0.000 0.654 157 V HN 0.470 nan 8.190 nan 0.000 0.451 158 E N 0.370 120.616 120.200 0.077 0.000 2.058 158 E HA -0.260 4.030 4.350 -0.101 0.000 0.194 158 E C 2.466 179.084 176.600 0.030 0.000 0.997 158 E CA 1.513 57.944 56.400 0.051 0.000 0.801 158 E CB -0.111 29.653 29.700 0.107 0.000 0.746 158 E HN 0.515 nan 8.360 nan 0.000 0.450 159 R N 0.328 120.843 120.500 0.025 0.000 2.091 159 R HA -0.138 4.141 4.340 -0.101 0.000 0.238 159 R C 2.016 178.222 176.300 -0.157 0.000 1.136 159 R CA 1.539 57.576 56.100 -0.106 0.000 0.959 159 R CB -0.219 30.057 30.300 -0.039 0.000 0.856 159 R HN 0.295 nan 8.270 nan 0.000 0.437 160 D N 0.479 120.918 120.400 0.065 0.000 2.144 160 D HA -0.111 4.468 4.640 -0.101 0.000 0.200 160 D C 1.684 178.017 176.300 0.055 0.000 0.978 160 D CA 1.206 55.293 54.000 0.146 0.000 0.833 160 D CB -0.002 40.896 40.800 0.164 0.000 0.961 160 D HN 0.195 nan 8.370 nan 0.000 0.470 161 K N 0.051 120.458 120.400 0.011 0.000 2.097 161 K HA 0.028 4.288 4.320 -0.101 0.000 0.205 161 K C 2.124 178.714 176.600 -0.016 0.000 1.050 161 K CA 0.496 56.778 56.287 -0.009 0.000 0.938 161 K CB 0.036 32.502 32.500 -0.057 0.000 0.718 161 K HN 0.148 nan 8.250 nan 0.000 0.442 162 L N 0.349 121.546 121.223 -0.043 0.000 2.418 162 L HA -0.007 4.272 4.340 -0.101 0.000 0.218 162 L C 0.617 177.416 176.870 -0.118 0.000 1.125 162 L CA 0.135 54.938 54.840 -0.061 0.000 0.835 162 L CB -0.441 41.583 42.059 -0.058 0.000 0.953 162 L HN 0.396 nan 8.230 nan 0.000 0.454 163 N N 1.239 119.836 118.700 -0.172 0.000 2.758 163 N HA -0.183 4.497 4.740 -0.101 0.000 0.248 163 N C -0.561 174.713 175.510 -0.393 0.000 1.076 163 N CA 0.358 53.293 53.050 -0.192 0.000 0.696 163 N CB -0.398 38.087 38.487 -0.004 0.000 0.979 163 N HN 0.364 nan 8.380 nan 0.000 0.550 164 K N 1.577 121.546 120.400 -0.719 0.000 2.502 164 K HA 0.378 4.637 4.320 -0.101 0.000 0.254 164 K C -1.482 174.687 176.600 -0.718 0.000 0.947 164 K CA -0.361 55.613 56.287 -0.521 0.000 0.834 164 K CB 1.043 33.373 32.500 -0.284 0.000 1.112 164 K HN 0.109 nan 8.250 nan 0.000 0.427 165 Y N -0.545 119.760 120.300 0.007 0.000 2.553 165 Y HA 0.456 4.946 4.550 -0.101 0.000 0.347 165 Y C 1.024 176.929 175.900 0.008 0.000 1.019 165 Y CA -0.810 57.298 58.100 0.012 0.000 1.032 165 Y CB 2.535 41.002 38.460 0.013 0.000 1.284 165 Y HN 0.754 nan 8.280 nan 0.000 0.466 166 G N 1.454 110.355 108.800 0.170 0.000 2.157 166 G HA2 -0.174 3.726 3.960 -0.101 0.000 0.239 166 G HA3 -0.174 3.726 3.960 -0.101 0.000 0.239 166 G C -0.238 174.700 174.900 0.062 0.000 0.982 166 G CA 0.084 45.246 45.100 0.103 0.000 0.650 166 G HN 0.903 nan 8.290 nan 0.000 0.527 167 R N -1.201 119.330 120.500 0.051 0.000 2.712 167 R HA 0.620 4.899 4.340 -0.101 0.000 0.272 167 R C 0.401 176.719 176.300 0.029 0.000 1.032 167 R CA -0.518 55.603 56.100 0.035 0.000 0.874 167 R CB 0.174 30.486 30.300 0.020 0.000 1.256 167 R HN 1.019 nan 8.270 nan 0.000 0.468 168 G N 1.559 110.379 108.800 0.033 0.000 2.559 168 G HA2 0.273 4.172 3.960 -0.101 0.000 0.235 168 G HA3 0.273 4.172 3.960 -0.101 0.000 0.235 168 G C -0.025 174.881 174.900 0.010 0.000 1.266 168 G CA -0.662 44.452 45.100 0.024 0.000 0.847 168 G HN 0.386 nan 8.290 nan 0.000 0.583 169 L N 0.170 121.397 121.223 0.006 0.000 2.418 169 L HA 0.445 4.725 4.340 -0.101 0.000 0.265 169 L C 0.207 177.103 176.870 0.043 0.000 1.143 169 L CA -0.488 54.357 54.840 0.010 0.000 0.809 169 L CB 0.968 43.079 42.059 0.086 0.000 1.124 169 L HN 0.240 nan 8.230 nan 0.000 0.456 170 L N 1.166 122.410 121.223 0.035 0.000 2.356 170 L HA 0.689 4.968 4.340 -0.101 0.000 0.277 170 L C 0.211 177.154 176.870 0.121 0.000 0.996 170 L CA -0.244 54.653 54.840 0.096 0.000 0.822 170 L CB 1.829 43.928 42.059 0.067 0.000 1.256 170 L HN 0.718 nan 8.230 nan 0.000 0.413 171 G N 0.722 109.610 108.800 0.146 0.000 3.140 171 G HA2 0.669 4.568 3.960 -0.101 0.000 0.271 171 G HA3 0.669 4.568 3.960 -0.101 0.000 0.271 171 G C -1.801 173.125 174.900 0.043 0.000 1.370 171 G CA -0.566 44.592 45.100 0.096 0.000 1.014 171 G HN 0.683 nan 8.290 nan 0.000 0.541 172 C N -0.297 118.971 119.300 -0.054 0.000 3.234 172 C HA 0.587 4.986 4.460 -0.101 0.000 0.439 172 C C -0.383 174.556 174.990 -0.085 0.000 0.946 172 C CA -0.504 58.499 59.018 -0.024 0.000 1.193 172 C CB 0.390 28.142 27.740 0.019 0.000 1.579 172 C HN 0.856 nan 8.230 nan 0.000 0.614 173 T N 7.123 121.653 114.554 -0.040 0.000 2.780 173 T HA 0.401 4.691 4.350 -0.101 0.000 0.294 173 T C 0.581 175.273 174.700 -0.013 0.000 0.949 173 T CA -0.263 61.825 62.100 -0.021 0.000 1.074 173 T CB 0.369 69.261 68.868 0.039 0.000 0.910 173 T HN 0.576 nan 8.240 nan 0.000 0.501 174 I N 3.921 124.471 120.570 -0.034 0.000 2.692 174 I HA 0.184 4.293 4.170 -0.101 0.000 0.284 174 I C 0.754 176.847 176.117 -0.040 0.000 1.159 174 I CA 0.158 61.380 61.300 -0.130 0.000 1.423 174 I CB 0.008 37.703 38.000 -0.507 0.000 1.380 174 I HN 0.473 nan 8.210 nan 0.000 0.580 175 K N 5.948 126.324 120.400 -0.040 0.000 2.395 175 K HA 0.538 4.797 4.320 -0.101 0.000 0.245 175 K C -2.362 174.243 176.600 0.008 0.000 1.017 175 K CA -1.700 54.596 56.287 0.014 0.000 0.852 175 K CB 0.548 33.069 32.500 0.035 0.000 1.311 175 K HN 0.321 nan 8.250 nan 0.000 0.452 176 P HA -0.140 nan 4.420 nan 0.000 0.267 176 P C 0.217 177.545 177.300 0.047 0.000 1.158 176 P CA 0.549 63.662 63.100 0.021 0.000 0.756 176 P CB 0.563 32.257 31.700 -0.010 0.000 0.766 177 K N 1.114 121.539 120.400 0.042 0.000 2.020 177 K HA -0.095 4.165 4.320 -0.101 0.000 0.212 177 K C 0.927 177.581 176.600 0.090 0.000 1.050 177 K CA 1.223 57.554 56.287 0.074 0.000 0.929 177 K CB -0.243 32.285 32.500 0.047 0.000 0.714 177 K HN 0.433 nan 8.250 nan 0.000 0.443 178 L N -1.950 119.252 121.223 -0.035 0.000 2.333 178 L HA 0.426 4.705 4.340 -0.101 0.000 0.263 178 L C 0.776 177.321 176.870 -0.542 0.000 1.014 178 L CA -0.366 54.319 54.840 -0.259 0.000 0.820 178 L CB 2.166 44.095 42.059 -0.218 0.000 1.352 178 L HN 0.481 nan 8.230 nan 0.000 0.421 179 G N 1.050 109.082 108.800 -1.281 0.000 2.218 179 G HA2 -0.181 3.719 3.960 -0.101 0.000 0.216 179 G HA3 -0.181 3.719 3.960 -0.101 0.000 0.216 179 G C -0.167 174.561 174.900 -0.286 0.000 0.994 179 G CA -0.553 44.045 45.100 -0.837 0.000 0.637 179 G HN 0.316 nan 8.290 nan 0.000 0.505 180 L N 2.343 123.537 121.223 -0.048 0.000 2.395 180 L HA 0.559 4.838 4.340 -0.101 0.000 0.269 180 L C 1.513 178.580 176.870 0.329 0.000 1.133 180 L CA -0.056 54.893 54.840 0.182 0.000 0.812 180 L CB 1.407 43.642 42.059 0.294 0.000 1.125 180 L HN 0.453 nan 8.230 nan 0.000 0.452 181 S N 1.507 117.348 115.700 0.235 0.000 2.614 181 S HA 0.291 4.700 4.470 -0.101 0.000 0.265 181 S C 1.075 175.802 174.600 0.211 0.000 1.303 181 S CA -0.150 58.176 58.200 0.211 0.000 1.000 181 S CB 1.514 64.782 63.200 0.113 0.000 0.935 181 S HN 0.705 nan 8.310 nan 0.000 0.551 182 A N 1.421 124.352 122.820 0.185 0.000 1.883 182 A HA -0.141 4.119 4.320 -0.101 0.000 0.217 182 A C 2.185 179.842 177.584 0.122 0.000 1.186 182 A CA 1.984 54.171 52.037 0.250 0.000 0.624 182 A CB -1.005 18.220 19.000 0.375 0.000 0.822 182 A HN 0.951 nan 8.150 nan 0.000 0.444 183 K N -0.702 119.546 120.400 -0.252 0.000 2.097 183 K HA -0.132 4.127 4.320 -0.101 0.000 0.205 183 K C 1.667 178.108 176.600 -0.265 0.000 1.050 183 K CA 1.336 57.166 56.287 -0.762 0.000 0.938 183 K CB -0.151 31.822 32.500 -0.878 0.000 0.718 183 K HN 0.407 nan 8.250 nan 0.000 0.442 184 N N -0.036 118.618 118.700 -0.076 0.000 2.244 184 N HA -0.168 4.512 4.740 -0.101 0.000 0.183 184 N C 1.485 177.031 175.510 0.060 0.000 1.016 184 N CA 0.959 54.009 53.050 0.001 0.000 0.866 184 N CB -0.297 38.211 38.487 0.036 0.000 0.980 184 N HN 0.242 nan 8.380 nan 0.000 0.430 185 Y N 1.296 121.604 120.300 0.013 0.000 2.145 185 Y HA -0.129 4.360 4.550 -0.102 0.000 0.286 185 Y C 2.475 178.384 175.900 0.015 0.000 1.145 185 Y CA 1.864 59.992 58.100 0.046 0.000 1.148 185 Y CB -0.668 37.849 38.460 0.094 0.000 0.981 185 Y HN 0.071 nan 8.280 nan 0.000 0.507 186 G N -0.633 108.262 108.800 0.158 0.000 2.422 186 G HA2 -0.297 3.603 3.960 -0.101 0.000 0.218 186 G HA3 -0.297 3.603 3.960 -0.101 0.000 0.218 186 G C 1.747 176.691 174.900 0.073 0.000 1.146 186 G CA 0.870 46.032 45.100 0.104 0.000 0.769 186 G HN 0.351 nan 8.290 nan 0.000 0.547 187 R N 0.605 121.123 120.500 0.030 0.000 2.083 187 R HA 0.005 4.285 4.340 -0.101 0.000 0.237 187 R C 2.805 179.142 176.300 0.061 0.000 1.137 187 R CA 1.663 57.801 56.100 0.064 0.000 0.951 187 R CB -0.466 29.840 30.300 0.010 0.000 0.851 187 R HN 0.256 nan 8.270 nan 0.000 0.434 188 A N 0.378 123.192 122.820 -0.011 0.000 1.902 188 A HA -0.097 4.162 4.320 -0.101 0.000 0.217 188 A C 2.305 179.858 177.584 -0.050 0.000 1.181 188 A CA 1.636 53.640 52.037 -0.055 0.000 0.623 188 A CB -0.580 18.340 19.000 -0.133 0.000 0.818 188 A HN 0.245 nan 8.150 nan 0.000 0.443 189 V N -1.108 118.784 119.914 -0.036 0.000 2.295 189 V HA -0.288 3.772 4.120 -0.101 0.000 0.246 189 V C 2.388 178.512 176.094 0.051 0.000 1.049 189 V CA 2.189 64.495 62.300 0.010 0.000 1.024 189 V CB -1.083 30.735 31.823 -0.007 0.000 0.648 189 V HN 0.741 nan 8.190 nan 0.000 0.447 190 Y N 1.544 121.836 120.300 -0.015 0.000 2.114 190 Y HA -0.243 4.246 4.550 -0.102 0.000 0.282 190 Y C 2.560 178.457 175.900 -0.004 0.000 1.165 190 Y CA 2.039 60.138 58.100 -0.002 0.000 1.148 190 Y CB -0.404 38.059 38.460 0.006 0.000 0.972 190 Y HN 0.274 nan 8.280 nan 0.000 0.504 191 E N -0.450 119.534 120.200 -0.360 0.000 2.110 191 E HA -0.196 4.093 4.350 -0.101 0.000 0.193 191 E C 2.484 178.923 176.600 -0.268 0.000 0.988 191 E CA 1.335 57.479 56.400 -0.425 0.000 0.804 191 E CB -0.859 28.727 29.700 -0.190 0.000 0.745 191 E HN 0.560 nan 8.360 nan 0.000 0.458 192 C N 0.633 119.842 119.300 -0.152 0.000 2.462 192 C HA -0.067 4.333 4.460 -0.101 0.000 0.278 192 C C 2.875 177.805 174.990 -0.100 0.000 1.253 192 C CA 0.355 59.314 59.018 -0.097 0.000 1.713 192 C CB -1.139 26.572 27.740 -0.047 0.000 2.049 192 C HN 0.358 nan 8.230 nan 0.000 0.477 193 L N 1.236 122.408 121.223 -0.083 0.000 2.083 193 L HA -0.156 4.123 4.340 -0.101 0.000 0.209 193 L C 2.896 179.715 176.870 -0.085 0.000 1.083 193 L CA 1.755 56.561 54.840 -0.056 0.000 0.752 193 L CB -0.712 41.348 42.059 0.002 0.000 0.899 193 L HN 0.487 nan 8.230 nan 0.000 0.433 194 R N 0.380 120.780 120.500 -0.166 0.000 2.189 194 R HA -0.049 4.230 4.340 -0.101 0.000 0.223 194 R C 1.866 178.092 176.300 -0.123 0.000 1.092 194 R CA 1.234 57.241 56.100 -0.155 0.000 0.989 194 R CB -0.620 29.482 30.300 -0.330 0.000 0.876 194 R HN 0.243 nan 8.270 nan 0.000 0.457 195 G N -0.555 108.166 108.800 -0.132 0.000 2.985 195 G HA2 0.253 4.153 3.960 -0.101 0.000 0.209 195 G HA3 0.253 4.153 3.960 -0.101 0.000 0.209 195 G C 0.868 175.722 174.900 -0.076 0.000 1.165 195 G CA 0.266 45.305 45.100 -0.102 0.000 0.776 195 G HN 0.579 nan 8.290 nan 0.000 0.541 196 G N -0.748 108.011 108.800 -0.070 0.000 2.273 196 G HA2 -0.168 3.731 3.960 -0.101 0.000 0.162 196 G HA3 -0.168 3.731 3.960 -0.101 0.000 0.162 196 G C 0.263 175.123 174.900 -0.067 0.000 1.006 196 G CA -0.394 44.670 45.100 -0.060 0.000 0.704 196 G HN 0.312 nan 8.290 nan 0.000 0.487 197 L N 1.593 122.776 121.223 -0.067 0.000 2.426 197 L HA 0.314 4.593 4.340 -0.101 0.000 0.271 197 L C 1.173 177.972 176.870 -0.118 0.000 1.169 197 L CA -0.576 54.226 54.840 -0.063 0.000 0.836 197 L CB 0.597 42.638 42.059 -0.030 0.000 1.112 197 L HN 0.031 nan 8.230 nan 0.000 0.465 198 D N 1.861 122.140 120.400 -0.200 0.000 2.149 198 D HA -0.013 4.566 4.640 -0.101 0.000 0.201 198 D C -0.089 175.905 176.300 -0.511 0.000 0.972 198 D CA 1.630 55.362 54.000 -0.446 0.000 0.835 198 D CB 0.232 40.608 40.800 -0.707 0.000 0.966 198 D HN 0.150 nan 8.370 nan 0.000 0.476 199 F N -0.294 119.631 119.950 -0.041 0.000 2.599 199 F HA 0.304 4.773 4.527 -0.097 0.000 0.311 199 F C 0.622 176.289 175.800 -0.222 0.000 1.076 199 F CA -1.064 56.859 58.000 -0.128 0.000 0.937 199 F CB 1.757 40.659 39.000 -0.164 0.000 1.282 199 F HN -0.340 nan 8.300 nan 0.000 0.460 203 D N 1.083 121.619 120.400 0.227 0.000 2.378 203 D HA -0.030 4.550 4.640 -0.101 0.000 0.238 203 D C 1.543 177.842 176.300 -0.003 0.000 1.180 203 D CA 0.089 54.151 54.000 0.103 0.000 0.895 203 D CB 1.012 41.885 40.800 0.122 0.000 1.192 203 D HN 0.401 nan 8.370 nan 0.000 0.438 204 E N 2.154 122.238 120.200 -0.194 0.000 2.160 204 E HA -0.256 4.034 4.350 -0.101 0.000 0.195 204 E C 0.773 177.268 176.600 -0.176 0.000 0.991 204 E CA 1.219 57.379 56.400 -0.399 0.000 0.810 204 E CB -0.442 28.622 29.700 -1.060 0.000 0.742 204 E HN 0.507 nan 8.360 nan 0.000 0.466 205 N N 1.046 119.696 118.700 -0.083 0.000 2.336 205 N HA 0.001 4.681 4.740 -0.101 0.000 0.189 205 N C 0.054 175.601 175.510 0.061 0.000 1.113 205 N CA -0.065 52.977 53.050 -0.013 0.000 0.858 205 N CB 0.083 38.574 38.487 0.006 0.000 0.970 205 N HN -0.048 nan 8.380 nan 0.000 0.471 206 V N 1.958 121.922 119.914 0.084 0.000 2.387 206 V HA 0.168 4.228 4.120 -0.101 0.000 0.260 206 V C 0.284 176.425 176.094 0.077 0.000 1.054 206 V CA -0.132 62.239 62.300 0.118 0.000 0.967 206 V CB -0.447 31.451 31.823 0.125 0.000 1.036 206 V HN 0.318 nan 8.190 nan 0.000 0.481 207 N N 2.637 121.369 118.700 0.053 0.000 3.039 207 N HA 0.252 4.931 4.740 -0.101 0.000 0.188 207 N C -0.206 175.333 175.510 0.049 0.000 1.310 207 N CA -0.347 52.727 53.050 0.040 0.000 1.111 207 N CB 0.615 39.102 38.487 0.000 0.000 1.311 207 N HN 0.501 nan 8.380 nan 0.000 0.490 208 S N 0.163 115.865 115.700 0.004 0.000 2.677 208 S HA 0.473 4.882 4.470 -0.101 0.000 0.283 208 S C -1.830 172.693 174.600 -0.128 0.000 1.159 208 S CA -0.400 57.801 58.200 0.002 0.000 1.001 208 S CB 1.278 64.599 63.200 0.201 0.000 1.032 208 S HN 0.271 nan 8.310 nan 0.000 0.487 209 Q N 3.219 122.825 119.800 -0.323 0.000 2.565 209 Q HA 0.466 4.745 4.340 -0.101 0.000 0.294 209 Q C -2.150 173.574 176.000 -0.459 0.000 1.005 209 Q CA -1.700 53.839 55.803 -0.441 0.000 0.771 209 Q CB 1.708 29.989 28.738 -0.761 0.000 1.486 209 Q HN 0.272 nan 8.270 nan 0.000 0.422 210 P HA -0.173 nan 4.420 nan 0.000 0.216 210 P C 0.599 177.837 177.300 -0.104 0.000 1.150 210 P CA 1.370 64.397 63.100 -0.121 0.000 0.843 210 P CB 0.042 31.743 31.700 0.001 0.000 0.787 211 F N -2.494 117.470 119.950 0.024 0.000 2.558 211 F HA 0.271 4.736 4.527 -0.103 0.000 0.298 211 F C 0.937 176.757 175.800 0.032 0.000 1.119 211 F CA 0.137 58.155 58.000 0.030 0.000 1.451 211 F CB -0.583 38.440 39.000 0.037 0.000 1.091 211 F HN -0.178 nan 8.300 nan 0.000 0.563 212 M N 1.337 120.697 119.600 -0.401 0.000 2.387 212 M HA 0.315 4.734 4.480 -0.101 0.000 0.215 212 M C -1.480 174.662 176.300 -0.263 0.000 0.973 212 M CA -0.504 54.682 55.300 -0.190 0.000 0.924 212 M CB 0.954 33.554 32.600 0.001 0.000 2.471 212 M HN -0.194 nan 8.290 nan 0.000 0.445 213 R N 3.804 124.205 120.500 -0.165 0.000 2.490 213 R HA 0.256 4.535 4.340 -0.101 0.000 0.278 213 R C 1.083 177.281 176.300 -0.169 0.000 1.069 213 R CA -0.177 55.817 56.100 -0.177 0.000 1.080 213 R CB 0.566 30.736 30.300 -0.217 0.000 1.030 213 R HN 0.947 nan 8.270 nan 0.000 0.491 214 W N 4.330 125.517 121.300 -0.189 0.000 2.355 214 W HA -0.166 4.438 4.660 -0.094 0.000 0.309 214 W C 1.174 177.504 176.519 -0.315 0.000 1.206 214 W CA 0.778 57.984 57.345 -0.232 0.000 1.284 214 W CB -0.491 28.761 29.460 -0.348 0.000 1.145 214 W HN 0.566 nan 8.180 nan 0.000 0.502 215 R N 1.054 120.714 120.500 -1.400 0.000 2.092 215 R HA -0.136 4.144 4.340 -0.101 0.000 0.231 215 R C 1.875 177.879 176.300 -0.493 0.000 1.119 215 R CA 1.977 57.305 56.100 -1.286 0.000 0.970 215 R CB -0.395 28.946 30.300 -1.598 0.000 0.864 215 R HN -0.032 nan 8.270 nan 0.000 0.440 216 D N 0.124 120.294 120.400 -0.384 0.000 2.104 216 D HA -0.225 4.354 4.640 -0.101 0.000 0.194 216 D C 1.857 178.156 176.300 -0.002 0.000 0.994 216 D CA 1.194 55.076 54.000 -0.197 0.000 0.830 216 D CB -0.251 40.504 40.800 -0.074 0.000 0.959 216 D HN 0.261 nan 8.370 nan 0.000 0.452 217 R N -0.278 120.289 120.500 0.112 0.000 2.073 217 R HA -0.153 4.127 4.340 -0.101 0.000 0.234 217 R C 2.289 178.778 176.300 0.315 0.000 1.134 217 R CA 1.075 57.321 56.100 0.243 0.000 0.952 217 R CB -0.348 30.059 30.300 0.178 0.000 0.850 217 R HN 0.045 nan 8.270 nan 0.000 0.433 218 F N 1.102 121.080 119.950 0.045 0.000 2.126 218 F HA -0.171 4.293 4.527 -0.104 0.000 0.299 218 F C 2.200 178.005 175.800 0.009 0.000 1.096 218 F CA 0.996 59.042 58.000 0.077 0.000 1.255 218 F CB -0.599 38.504 39.000 0.170 0.000 0.997 218 F HN 0.050 nan 8.300 nan 0.000 0.479 219 L N -1.920 119.363 121.223 0.099 0.000 2.027 219 L HA -0.214 4.065 4.340 -0.101 0.000 0.206 219 L C 2.472 179.310 176.870 -0.053 0.000 1.074 219 L CA 1.351 56.156 54.840 -0.057 0.000 0.745 219 L CB -0.834 41.064 42.059 -0.267 0.000 0.898 219 L HN 0.059 nan 8.230 nan 0.000 0.433 220 F N -0.449 119.535 119.950 0.057 0.000 2.186 220 F HA -0.138 4.328 4.527 -0.102 0.000 0.299 220 F C 2.447 178.259 175.800 0.020 0.000 1.090 220 F CA 0.759 58.784 58.000 0.041 0.000 1.307 220 F CB -1.000 38.031 39.000 0.052 0.000 1.019 220 F HN -0.222 nan 8.300 nan 0.000 0.489 221 V N -0.076 119.940 119.914 0.169 0.000 2.343 221 V HA -0.301 3.758 4.120 -0.101 0.000 0.247 221 V C 2.610 178.681 176.094 -0.040 0.000 1.051 221 V CA 1.678 63.972 62.300 -0.010 0.000 1.036 221 V CB -1.339 30.368 31.823 -0.193 0.000 0.654 221 V HN 0.343 nan 8.190 nan 0.000 0.451 222 A N -0.437 122.372 122.820 -0.019 0.000 1.883 222 A HA -0.316 3.943 4.320 -0.101 0.000 0.217 222 A C 2.296 179.868 177.584 -0.020 0.000 1.186 222 A CA 2.217 54.203 52.037 -0.084 0.000 0.624 222 A CB -0.576 18.458 19.000 0.058 0.000 0.822 222 A HN 0.629 nan 8.150 nan 0.000 0.444 223 E N -0.276 119.983 120.200 0.100 0.000 2.058 223 E HA -0.161 4.128 4.350 -0.101 0.000 0.194 223 E C 2.188 178.838 176.600 0.082 0.000 0.997 223 E CA 1.127 57.608 56.400 0.136 0.000 0.801 223 E CB -0.264 29.524 29.700 0.147 0.000 0.746 223 E HN 0.547 nan 8.360 nan 0.000 0.450 224 A N 1.048 123.909 122.820 0.068 0.000 1.902 224 A HA -0.166 4.094 4.320 -0.101 0.000 0.217 224 A C 2.169 179.806 177.584 0.089 0.000 1.181 224 A CA 1.329 53.423 52.037 0.095 0.000 0.623 224 A CB -0.636 18.439 19.000 0.124 0.000 0.818 224 A HN 0.322 nan 8.150 nan 0.000 0.443 225 I N -1.735 118.815 120.570 -0.033 0.000 2.127 225 I HA -0.308 3.801 4.170 -0.101 0.000 0.241 225 I C 2.387 178.476 176.117 -0.046 0.000 1.075 225 I CA 1.619 62.857 61.300 -0.103 0.000 1.334 225 I CB -0.470 37.337 38.000 -0.321 0.000 1.040 225 I HN 0.392 nan 8.210 nan 0.000 0.405 226 Y N 0.694 121.036 120.300 0.070 0.000 2.293 226 Y HA -0.198 4.292 4.550 -0.100 0.000 0.291 226 Y C 2.522 178.448 175.900 0.044 0.000 1.137 226 Y CA 1.060 59.190 58.100 0.050 0.000 1.202 226 Y CB -0.698 37.784 38.460 0.036 0.000 0.990 226 Y HN 0.116 nan 8.280 nan 0.000 0.537 227 K N 0.182 120.680 120.400 0.163 0.000 2.025 227 K HA -0.129 4.130 4.320 -0.101 0.000 0.207 227 K C 2.295 179.003 176.600 0.181 0.000 1.049 227 K CA 1.166 57.496 56.287 0.072 0.000 0.933 227 K CB -0.236 32.163 32.500 -0.170 0.000 0.714 227 K HN 0.212 nan 8.250 nan 0.000 0.438 228 A N 0.985 123.967 122.820 0.269 0.000 1.930 228 A HA -0.209 4.050 4.320 -0.101 0.000 0.217 228 A C 2.081 179.750 177.584 0.143 0.000 1.175 228 A CA 1.550 53.741 52.037 0.257 0.000 0.627 228 A CB -0.587 18.531 19.000 0.198 0.000 0.815 228 A HN 0.552 nan 8.150 nan 0.000 0.443 229 Q N -0.453 119.424 119.800 0.128 0.000 2.084 229 Q HA -0.133 4.146 4.340 -0.101 0.000 0.202 229 Q C 2.153 178.214 176.000 0.101 0.000 0.978 229 Q CA 1.693 57.560 55.803 0.106 0.000 0.844 229 Q CB -0.348 28.474 28.738 0.141 0.000 0.898 229 Q HN 0.595 nan 8.270 nan 0.000 0.426 230 A N 0.608 123.497 122.820 0.115 0.000 1.930 230 A HA -0.225 4.035 4.320 -0.101 0.000 0.217 230 A C 1.881 179.510 177.584 0.076 0.000 1.175 230 A CA 1.596 53.683 52.037 0.084 0.000 0.627 230 A CB -0.605 18.440 19.000 0.075 0.000 0.815 230 A HN 0.619 nan 8.150 nan 0.000 0.443 231 E N -0.457 119.802 120.200 0.099 0.000 2.072 231 E HA -0.152 4.137 4.350 -0.101 0.000 0.190 231 E C 1.988 178.628 176.600 0.066 0.000 0.982 231 E CA 1.712 58.169 56.400 0.095 0.000 0.803 231 E CB -0.038 29.755 29.700 0.155 0.000 0.755 231 E HN 0.730 nan 8.360 nan 0.000 0.453 232 T N -3.978 110.611 114.554 0.059 0.000 3.037 232 T HA 0.236 4.526 4.350 -0.101 0.000 0.252 232 T C 1.555 176.272 174.700 0.028 0.000 1.073 232 T CA 0.638 62.759 62.100 0.034 0.000 1.091 232 T CB 0.496 69.375 68.868 0.018 0.000 0.935 232 T HN 0.309 nan 8.240 nan 0.000 0.488 233 G N 1.290 110.111 108.800 0.035 0.000 2.168 233 G HA2 -0.235 3.664 3.960 -0.101 0.000 0.263 233 G HA3 -0.235 3.664 3.960 -0.101 0.000 0.263 233 G C -0.236 174.676 174.900 0.020 0.000 0.977 233 G CA 0.329 45.447 45.100 0.030 0.000 0.659 233 G HN 0.676 nan 8.290 nan 0.000 0.533 234 E N -0.378 119.828 120.200 0.010 0.000 2.191 234 E HA 0.515 4.805 4.350 -0.101 0.000 0.274 234 E C 0.319 176.912 176.600 -0.012 0.000 0.948 234 E CA -1.032 55.361 56.400 -0.012 0.000 0.802 234 E CB 2.411 32.090 29.700 -0.036 0.000 1.137 234 E HN 0.067 nan 8.360 nan 0.000 0.397 235 V N 3.932 123.831 119.914 -0.025 0.000 2.599 235 V HA -0.020 4.039 4.120 -0.101 0.000 0.300 235 V C 0.303 176.362 176.094 -0.059 0.000 1.034 235 V CA 0.471 62.761 62.300 -0.015 0.000 1.115 235 V CB 0.053 31.866 31.823 -0.016 0.000 0.934 235 V HN 0.519 nan 8.190 nan 0.000 0.485 236 K N 3.010 123.401 120.400 -0.015 0.000 2.340 236 K HA 0.832 5.091 4.320 -0.101 0.000 0.244 236 K C 0.032 176.664 176.600 0.054 0.000 0.973 236 K CA -0.405 55.865 56.287 -0.029 0.000 0.828 236 K CB 2.362 34.864 32.500 0.002 0.000 1.226 236 K HN 0.854 nan 8.250 nan 0.000 0.437 237 G N 0.154 109.047 108.800 0.156 0.000 2.692 237 G HA2 0.392 4.292 3.960 -0.101 0.000 0.291 237 G HA3 0.392 4.292 3.960 -0.101 0.000 0.291 237 G C -1.913 173.189 174.900 0.336 0.000 1.423 237 G CA -0.279 45.013 45.100 0.320 0.000 0.843 237 G HN 0.554 nan 8.290 nan 0.000 0.486 238 H N 0.376 119.515 119.070 0.115 0.000 2.934 238 H HA 0.339 4.835 4.556 -0.100 0.000 0.340 238 H C -1.201 174.137 175.328 0.017 0.000 1.008 238 H CA -0.599 55.445 56.048 -0.007 0.000 1.317 238 H CB 1.384 31.136 29.762 -0.016 0.000 1.670 238 H HN 0.374 nan 8.280 nan 0.000 0.516 239 Y N 5.574 125.620 120.300 -0.423 0.000 2.674 239 Y HA 0.140 4.629 4.550 -0.101 0.000 0.354 239 Y C 0.656 176.452 175.900 -0.172 0.000 1.089 239 Y CA -0.683 57.242 58.100 -0.292 0.000 1.444 239 Y CB -0.549 37.706 38.460 -0.343 0.000 1.187 239 Y HN 0.328 nan 8.280 nan 0.000 0.523 240 L N 3.772 125.021 121.223 0.044 0.000 2.360 240 L HA 0.169 4.448 4.340 -0.101 0.000 0.276 240 L C 0.638 177.503 176.870 -0.008 0.000 1.121 240 L CA 0.008 54.768 54.840 -0.134 0.000 0.845 240 L CB 0.417 41.993 42.059 -0.804 0.000 1.143 240 L HN 0.628 nan 8.230 nan 0.000 0.452 241 N N 1.817 120.603 118.700 0.144 0.000 2.442 241 N HA 0.204 4.883 4.740 -0.101 0.000 0.265 241 N C 0.554 176.199 175.510 0.224 0.000 1.138 241 N CA -0.097 53.061 53.050 0.180 0.000 0.956 241 N CB 1.119 39.699 38.487 0.156 0.000 1.067 241 N HN 0.772 nan 8.380 nan 0.000 0.474 242 A N 2.664 125.574 122.820 0.150 0.000 2.275 242 A HA 0.075 4.334 4.320 -0.101 0.000 0.212 242 A C 0.670 178.276 177.584 0.037 0.000 1.201 242 A CA -0.006 52.062 52.037 0.051 0.000 0.843 242 A CB 0.032 19.029 19.000 -0.005 0.000 0.873 242 A HN 0.595 nan 8.150 nan 0.000 0.492 243 T N 1.842 116.479 114.554 0.138 0.000 2.905 243 T HA 0.429 4.719 4.350 -0.101 0.000 0.299 243 T C 0.234 174.935 174.700 0.001 0.000 1.024 243 T CA 0.964 63.142 62.100 0.131 0.000 1.151 243 T CB 0.538 69.419 68.868 0.022 0.000 0.987 243 T HN 0.730 nan 8.240 nan 0.000 0.535 244 A N 2.516 125.331 122.820 -0.008 0.000 2.568 244 A HA 0.810 5.069 4.320 -0.101 0.000 0.291 244 A C 1.269 178.826 177.584 -0.045 0.000 1.159 244 A CA -0.283 51.712 52.037 -0.071 0.000 0.679 244 A CB 0.616 19.526 19.000 -0.149 0.000 1.285 244 A HN 0.747 nan 8.150 nan 0.000 0.428 245 G N -0.813 107.954 108.800 -0.055 0.000 2.464 245 G HA2 0.356 4.255 3.960 -0.101 0.000 0.217 245 G HA3 0.356 4.255 3.960 -0.101 0.000 0.217 245 G C 0.666 175.544 174.900 -0.036 0.000 1.138 245 G CA 1.740 46.817 45.100 -0.039 0.000 0.793 245 G HN 1.621 nan 8.290 nan 0.000 0.539 246 T N -4.416 110.108 114.554 -0.050 0.000 2.896 246 T HA 0.275 4.565 4.350 -0.101 0.000 0.297 246 T C 0.859 175.519 174.700 -0.067 0.000 1.108 246 T CA -0.094 61.977 62.100 -0.048 0.000 1.004 246 T CB 1.309 70.149 68.868 -0.047 0.000 1.159 246 T HN 0.019 nan 8.240 nan 0.000 0.499 247 C N 1.087 120.351 119.300 -0.060 0.000 2.435 247 C HA 0.000 4.400 4.460 -0.101 0.000 0.279 247 C C 2.243 177.168 174.990 -0.109 0.000 1.321 247 C CA 1.310 60.278 59.018 -0.083 0.000 1.752 247 C CB -1.563 26.137 27.740 -0.066 0.000 1.959 247 C HN 1.035 nan 8.230 nan 0.000 0.500 248 E N 0.810 120.957 120.200 -0.089 0.000 2.077 248 E HA -0.151 4.139 4.350 -0.101 0.000 0.193 248 E C 2.292 178.813 176.600 -0.132 0.000 0.989 248 E CA 1.405 57.748 56.400 -0.095 0.000 0.800 248 E CB -0.317 29.346 29.700 -0.062 0.000 0.746 248 E HN 0.607 nan 8.360 nan 0.000 0.452 249 E N 0.130 120.247 120.200 -0.140 0.000 2.072 249 E HA -0.150 4.139 4.350 -0.101 0.000 0.191 249 E C 2.023 178.437 176.600 -0.311 0.000 0.985 249 E CA 0.721 56.995 56.400 -0.210 0.000 0.801 249 E CB -0.282 29.309 29.700 -0.181 0.000 0.750 249 E HN 0.328 nan 8.360 nan 0.000 0.452 250 M N -0.157 119.297 119.600 -0.243 0.000 2.080 250 M HA -0.206 4.214 4.480 -0.101 0.000 0.260 250 M C 1.950 178.067 176.300 -0.306 0.000 1.068 250 M CA 1.443 56.590 55.300 -0.255 0.000 1.109 250 M CB 0.001 32.483 32.600 -0.196 0.000 1.342 250 M HN 0.034 nan 8.290 nan 0.000 0.405 251 M N 0.101 119.526 119.600 -0.292 0.000 2.175 251 M HA -0.161 4.258 4.480 -0.101 0.000 0.264 251 M C 1.925 178.027 176.300 -0.330 0.000 1.063 251 M CA 1.685 56.770 55.300 -0.359 0.000 1.119 251 M CB -1.181 31.245 32.600 -0.290 0.000 1.377 251 M HN 0.270 nan 8.290 nan 0.000 0.415 252 K N -0.144 120.096 120.400 -0.268 0.000 2.063 252 K HA -0.150 4.110 4.320 -0.101 0.000 0.208 252 K C 2.149 178.565 176.600 -0.306 0.000 1.048 252 K CA 1.323 57.487 56.287 -0.204 0.000 0.928 252 K CB -0.090 32.327 32.500 -0.138 0.000 0.713 252 K HN 0.323 nan 8.250 nan 0.000 0.442 253 R N 0.095 120.234 120.500 -0.603 0.000 2.075 253 R HA -0.047 4.232 4.340 -0.101 0.000 0.232 253 R C 2.396 178.662 176.300 -0.056 0.000 1.126 253 R CA 1.158 56.847 56.100 -0.686 0.000 0.963 253 R CB -0.318 29.471 30.300 -0.851 0.000 0.858 253 R HN 0.166 nan 8.270 nan 0.000 0.435 254 A N 1.199 123.938 122.820 -0.135 0.000 1.902 254 A HA -0.047 4.212 4.320 -0.101 0.000 0.217 254 A C 1.418 179.026 177.584 0.039 0.000 1.181 254 A CA 0.861 52.860 52.037 -0.064 0.000 0.623 254 A CB -0.462 18.339 19.000 -0.332 0.000 0.818 254 A HN 0.053 nan 8.150 nan 0.000 0.443 258 K N 0.512 121.046 120.400 0.223 0.000 2.044 258 K HA -0.211 4.049 4.320 -0.101 0.000 0.210 258 K C 1.345 178.042 176.600 0.162 0.000 1.049 258 K CA 1.956 58.358 56.287 0.192 0.000 0.927 258 K CB -0.134 32.508 32.500 0.236 0.000 0.713 258 K HN 0.438 nan 8.250 nan 0.000 0.443 259 E N 0.507 120.809 120.200 0.169 0.000 2.347 259 E HA -0.108 4.181 4.350 -0.101 0.000 0.196 259 E C 1.895 178.579 176.600 0.140 0.000 1.008 259 E CA 0.655 57.138 56.400 0.138 0.000 0.852 259 E CB 0.080 29.856 29.700 0.127 0.000 0.783 259 E HN 0.432 nan 8.360 nan 0.000 0.505 260 L N -0.472 120.856 121.223 0.174 0.000 2.558 260 L HA 0.131 4.410 4.340 -0.101 0.000 0.225 260 L C 1.394 178.408 176.870 0.241 0.000 1.128 260 L CA 0.436 55.395 54.840 0.197 0.000 0.868 260 L CB -0.043 42.140 42.059 0.206 0.000 1.006 260 L HN 0.182 nan 8.230 nan 0.000 0.454 261 G N 0.706 109.623 108.800 0.196 0.000 2.148 261 G HA2 -0.267 3.633 3.960 -0.101 0.000 0.254 261 G HA3 -0.267 3.633 3.960 -0.101 0.000 0.254 261 G C 0.394 175.431 174.900 0.227 0.000 0.981 261 G CA 0.305 45.526 45.100 0.200 0.000 0.670 261 G HN 0.257 nan 8.290 nan 0.000 0.528 262 V N -2.311 117.703 119.914 0.168 0.000 2.953 262 V HA 0.746 4.805 4.120 -0.101 0.000 0.304 262 V C -0.130 176.010 176.094 0.076 0.000 1.073 262 V CA -0.878 61.469 62.300 0.078 0.000 1.064 262 V CB 1.324 33.139 31.823 -0.013 0.000 1.047 262 V HN 0.041 nan 8.190 nan 0.000 0.478 263 P HA 0.308 nan 4.420 nan 0.000 0.234 263 P C 0.097 177.422 177.300 0.041 0.000 1.175 263 P CA 0.681 63.822 63.100 0.069 0.000 0.801 263 P CB 0.725 32.491 31.700 0.109 0.000 0.891 264 I N 0.038 120.635 120.570 0.044 0.000 2.722 264 I HA 0.361 4.470 4.170 -0.101 0.000 0.292 264 I C -1.172 174.945 176.117 -0.000 0.000 1.267 264 I CA -1.547 59.747 61.300 -0.011 0.000 1.036 264 I CB 2.330 40.300 38.000 -0.050 0.000 1.281 264 I HN -0.253 nan 8.210 nan 0.000 0.423 265 I N 4.505 125.057 120.570 -0.030 0.000 3.170 265 I HA 0.686 4.796 4.170 -0.101 0.000 0.312 265 I C -0.885 175.225 176.117 -0.011 0.000 1.085 265 I CA -0.971 60.328 61.300 -0.001 0.000 0.999 265 I CB 2.191 40.208 38.000 0.029 0.000 1.233 265 I HN 0.683 nan 8.210 nan 0.000 0.467 266 M N 1.531 121.173 119.600 0.069 0.000 2.658 266 M HA 0.644 5.063 4.480 -0.101 0.000 0.295 266 M C -1.512 174.897 176.300 0.182 0.000 1.248 266 M CA -0.578 54.798 55.300 0.126 0.000 0.843 266 M CB 2.252 35.003 32.600 0.252 0.000 1.749 266 M HN 0.783 nan 8.290 nan 0.000 0.464 267 H N -0.338 118.759 119.070 0.044 0.000 2.974 267 H HA 0.443 4.940 4.556 -0.097 0.000 0.366 267 H C -1.949 173.419 175.328 0.066 0.000 1.155 267 H CA -0.506 55.559 56.048 0.029 0.000 1.186 267 H CB 1.794 31.555 29.762 -0.002 0.000 1.799 267 H HN 0.757 nan 8.280 nan 0.000 0.541 268 D N 4.940 125.077 120.400 -0.439 0.000 2.453 268 D HA 0.006 4.586 4.640 -0.101 0.000 0.223 268 D C 0.769 176.750 176.300 -0.532 0.000 1.183 268 D CA -0.141 53.669 54.000 -0.317 0.000 0.933 268 D CB -0.162 40.495 40.800 -0.239 0.000 1.038 268 D HN 0.604 nan 8.370 nan 0.000 0.513 269 Y N 0.995 121.021 120.300 -0.457 0.000 2.293 269 Y HA -0.073 4.466 4.550 -0.019 0.000 0.291 269 Y C 1.409 177.023 175.900 -0.477 0.000 1.137 269 Y CA 0.886 58.734 58.100 -0.421 0.000 1.202 269 Y CB -0.548 37.744 38.460 -0.280 0.000 0.990 269 Y HN 0.219 nan 8.280 nan 0.000 0.537 270 L N 0.445 121.159 121.223 -0.849 0.000 2.162 270 L HA -0.048 4.232 4.340 -0.101 0.000 0.205 270 L C 2.613 179.233 176.870 -0.417 0.000 1.086 270 L CA 1.495 55.866 54.840 -0.782 0.000 0.778 270 L CB -0.762 40.859 42.059 -0.730 0.000 0.928 270 L HN 0.434 nan 8.230 nan 0.000 0.446 271 T N -3.563 110.804 114.554 -0.311 0.000 2.942 271 T HA -0.004 4.285 4.350 -0.101 0.000 0.265 271 T C 1.879 176.472 174.700 -0.177 0.000 1.062 271 T CA 0.813 62.791 62.100 -0.203 0.000 1.139 271 T CB -0.446 68.329 68.868 -0.155 0.000 0.883 271 T HN 0.317 nan 8.240 nan 0.000 0.468 272 G N 1.321 109.982 108.800 -0.232 0.000 2.396 272 G HA2 0.441 4.340 3.960 -0.101 0.000 0.214 272 G HA3 0.441 4.340 3.960 -0.101 0.000 0.214 272 G C 0.846 175.719 174.900 -0.044 0.000 1.166 272 G CA 0.204 45.246 45.100 -0.097 0.000 0.793 272 G HN 1.228 nan 8.290 nan 0.000 0.533 273 G N -1.936 106.783 108.800 -0.135 0.000 2.576 273 G HA2 -0.004 3.896 3.960 -0.101 0.000 0.686 273 G HA3 -0.004 3.896 3.960 -0.101 0.000 0.686 273 G C 0.088 174.948 174.900 -0.068 0.000 1.242 273 G CA -0.217 44.797 45.100 -0.143 0.000 0.819 273 G HN 0.064 nan 8.290 nan 0.000 0.655 274 F N 0.627 120.584 119.950 0.011 0.000 2.216 274 F HA -0.001 4.481 4.527 -0.075 0.000 0.300 274 F C 3.084 178.905 175.800 0.036 0.000 1.085 274 F CA 2.277 60.292 58.000 0.025 0.000 1.326 274 F CB -0.463 38.498 39.000 -0.066 0.000 1.027 274 F HN 0.550 nan 8.300 nan 0.000 0.497 275 T N -0.291 114.382 114.554 0.198 0.000 2.708 275 T HA -0.168 4.121 4.350 -0.101 0.000 0.266 275 T C 2.319 177.064 174.700 0.076 0.000 1.037 275 T CA 1.388 63.558 62.100 0.117 0.000 1.146 275 T CB -0.646 68.271 68.868 0.081 0.000 0.865 275 T HN 0.277 nan 8.240 nan 0.000 0.435 276 A N 1.944 124.803 122.820 0.066 0.000 1.898 276 A HA -0.118 4.141 4.320 -0.101 0.000 0.216 276 A C 2.262 179.820 177.584 -0.043 0.000 1.181 276 A CA 1.495 53.536 52.037 0.005 0.000 0.620 276 A CB -0.802 18.214 19.000 0.027 0.000 0.819 276 A HN 0.534 nan 8.150 nan 0.000 0.442 277 N N -0.399 118.357 118.700 0.093 0.000 2.069 277 N HA -0.158 4.522 4.740 -0.101 0.000 0.191 277 N C 1.614 177.149 175.510 0.042 0.000 1.031 277 N CA 2.121 55.223 53.050 0.087 0.000 0.852 277 N CB -0.158 38.488 38.487 0.265 0.000 1.018 277 N HN 0.440 nan 8.380 nan 0.000 0.423 278 T N -0.017 114.593 114.554 0.093 0.000 2.777 278 T HA -0.043 4.246 4.350 -0.101 0.000 0.266 278 T C 2.135 176.851 174.700 0.027 0.000 1.040 278 T CA 1.129 63.274 62.100 0.075 0.000 1.141 278 T CB -0.280 68.649 68.868 0.101 0.000 0.868 278 T HN 0.199 nan 8.240 nan 0.000 0.444 279 S N 1.268 116.974 115.700 0.009 0.000 2.359 279 S HA -0.055 4.354 4.470 -0.101 0.000 0.224 279 S C 1.932 176.527 174.600 -0.007 0.000 1.035 279 S CA 0.824 59.021 58.200 -0.004 0.000 1.018 279 S CB -0.480 62.705 63.200 -0.026 0.000 0.876 279 S HN 0.260 nan 8.310 nan 0.000 0.448 280 L N 1.678 122.858 121.223 -0.072 0.000 2.093 280 L HA 0.053 4.332 4.340 -0.101 0.000 0.208 280 L C 2.331 179.206 176.870 0.009 0.000 1.085 280 L CA 1.739 56.531 54.840 -0.079 0.000 0.755 280 L CB -0.990 40.910 42.059 -0.265 0.000 0.904 280 L HN 0.244 nan 8.230 nan 0.000 0.435 281 A N -0.270 122.542 122.820 -0.013 0.000 1.902 281 A HA -0.202 4.057 4.320 -0.101 0.000 0.217 281 A C 2.263 179.840 177.584 -0.011 0.000 1.181 281 A CA 2.159 54.187 52.037 -0.015 0.000 0.623 281 A CB -0.880 18.106 19.000 -0.023 0.000 0.818 281 A HN 0.496 nan 8.150 nan 0.000 0.443 282 I N -2.171 118.403 120.570 0.007 0.000 2.226 282 I HA -0.261 3.848 4.170 -0.101 0.000 0.245 282 I C 2.436 178.561 176.117 0.013 0.000 1.100 282 I CA 1.685 62.983 61.300 -0.002 0.000 1.374 282 I CB -0.395 37.609 38.000 0.007 0.000 1.057 282 I HN 0.536 nan 8.210 nan 0.000 0.413 283 Y N 0.897 121.170 120.300 -0.045 0.000 2.165 283 Y HA -0.342 4.147 4.550 -0.101 0.000 0.286 283 Y C 2.693 178.583 175.900 -0.017 0.000 1.155 283 Y CA 1.709 59.791 58.100 -0.031 0.000 1.164 283 Y CB -0.373 38.065 38.460 -0.037 0.000 0.978 283 Y HN 0.195 nan 8.280 nan 0.000 0.513 284 C N -0.013 119.331 119.300 0.074 0.000 2.440 284 C HA -0.108 4.291 4.460 -0.101 0.000 0.278 284 C C 2.731 177.699 174.990 -0.037 0.000 1.295 284 C CA 1.283 60.326 59.018 0.042 0.000 1.738 284 C CB -1.172 26.619 27.740 0.084 0.000 1.987 284 C HN 0.571 nan 8.230 nan 0.000 0.492 285 R N 1.895 122.318 120.500 -0.128 0.000 2.083 285 R HA -0.112 4.167 4.340 -0.101 0.000 0.237 285 R C 1.475 177.697 176.300 -0.130 0.000 1.137 285 R CA 2.058 58.037 56.100 -0.202 0.000 0.951 285 R CB -0.886 29.305 30.300 -0.181 0.000 0.851 285 R HN 0.416 nan 8.270 nan 0.000 0.434 286 D N -0.389 119.915 120.400 -0.160 0.000 2.269 286 D HA -0.050 4.530 4.640 -0.101 0.000 0.208 286 D C 0.475 176.653 176.300 -0.203 0.000 0.963 286 D CA 0.903 54.800 54.000 -0.171 0.000 0.864 286 D CB 0.005 40.693 40.800 -0.188 0.000 0.936 286 D HN 0.351 nan 8.370 nan 0.000 0.505 287 N N -0.896 117.649 118.700 -0.258 0.000 2.170 287 N HA 0.125 4.805 4.740 -0.101 0.000 0.222 287 N C 0.866 176.341 175.510 -0.058 0.000 1.218 287 N CA 0.427 53.343 53.050 -0.222 0.000 0.889 287 N CB 1.896 40.105 38.487 -0.463 0.000 1.083 287 N HN 0.079 nan 8.380 nan 0.000 0.520 288 G N 1.614 110.436 108.800 0.038 0.000 2.160 288 G HA2 -0.269 3.630 3.960 -0.101 0.000 0.251 288 G HA3 -0.269 3.630 3.960 -0.101 0.000 0.251 288 G C -0.103 174.834 174.900 0.061 0.000 1.008 288 G CA 0.072 45.245 45.100 0.122 0.000 0.724 288 G HN 0.241 nan 8.290 nan 0.000 0.514 289 L N 0.119 121.415 121.223 0.122 0.000 2.312 289 L HA 0.526 4.805 4.340 -0.101 0.000 0.281 289 L C 1.220 178.143 176.870 0.089 0.000 1.070 289 L CA -0.962 53.923 54.840 0.075 0.000 0.805 289 L CB 1.106 43.231 42.059 0.109 0.000 1.174 289 L HN 0.072 nan 8.230 nan 0.000 0.434 290 L N 3.773 124.962 121.223 -0.057 0.000 2.426 290 L HA 0.178 4.457 4.340 -0.101 0.000 0.271 290 L C -0.354 176.448 176.870 -0.113 0.000 1.169 290 L CA -0.193 54.597 54.840 -0.084 0.000 0.836 290 L CB 0.859 42.803 42.059 -0.191 0.000 1.112 290 L HN 0.385 nan 8.230 nan 0.000 0.465 291 L N 3.301 124.436 121.223 -0.147 0.000 2.345 291 L HA 0.334 4.613 4.340 -0.101 0.000 0.274 291 L C -0.511 176.169 176.870 -0.317 0.000 0.999 291 L CA -0.267 54.472 54.840 -0.167 0.000 0.849 291 L CB 0.945 42.959 42.059 -0.075 0.000 1.220 291 L HN 0.454 nan 8.230 nan 0.000 0.422 292 H N 5.354 124.113 119.070 -0.518 0.000 2.620 292 H HA 0.530 5.027 4.556 -0.098 0.000 0.313 292 H C -0.795 174.406 175.328 -0.213 0.000 1.075 292 H CA -0.383 55.314 56.048 -0.584 0.000 1.397 292 H CB 0.699 29.810 29.762 -1.084 0.000 1.446 292 H HN 0.501 nan 8.280 nan 0.000 0.493 293 I N 5.845 126.034 120.570 -0.636 0.000 2.339 293 I HA 0.109 4.218 4.170 -0.101 0.000 0.290 293 I C 0.177 176.097 176.117 -0.329 0.000 0.994 293 I CA -0.417 60.672 61.300 -0.350 0.000 1.191 293 I CB 0.849 38.644 38.000 -0.342 0.000 1.343 293 I HN 0.726 nan 8.210 nan 0.000 0.458 294 H N 7.486 126.459 119.070 -0.162 0.000 2.473 294 H HA 0.301 4.791 4.556 -0.110 0.000 0.327 294 H C 0.381 175.668 175.328 -0.069 0.000 1.105 294 H CA -0.383 55.547 56.048 -0.197 0.000 1.280 294 H CB 1.366 31.062 29.762 -0.110 0.000 1.450 294 H HN 0.579 nan 8.280 nan 0.000 0.492 295 R N 3.144 123.438 120.500 -0.345 0.000 2.568 295 R HA 0.407 4.686 4.340 -0.101 0.000 0.288 295 R C 0.162 176.481 176.300 0.031 0.000 1.077 295 R CA -0.445 55.651 56.100 -0.008 0.000 1.102 295 R CB -0.004 30.261 30.300 -0.060 0.000 1.278 295 R HN 0.371 nan 8.270 nan 0.000 0.560 296 A N 1.643 124.587 122.820 0.206 0.000 2.598 296 A HA 0.017 4.277 4.320 -0.101 0.000 0.239 296 A C 0.967 178.555 177.584 0.007 0.000 1.032 296 A CA 1.015 53.159 52.037 0.178 0.000 0.760 296 A CB -0.210 18.863 19.000 0.121 0.000 0.946 296 A HN 0.872 nan 8.150 nan 0.000 0.512 297 M N 0.533 120.123 119.600 -0.017 0.000 3.007 297 M HA -0.304 4.116 4.480 -0.101 0.000 0.210 297 M C 0.986 177.225 176.300 -0.101 0.000 0.585 297 M CA 1.944 57.194 55.300 -0.083 0.000 0.804 297 M CB -2.055 30.482 32.600 -0.106 0.000 2.870 297 M HN 1.279 nan 8.290 nan 0.000 0.297 298 H N -0.746 118.262 119.070 -0.103 0.000 2.387 298 H HA 0.236 4.724 4.556 -0.113 0.000 0.299 298 H C 1.702 177.000 175.328 -0.049 0.000 1.099 298 H CA 1.992 58.007 56.048 -0.055 0.000 1.315 298 H CB -0.487 29.281 29.762 0.011 0.000 1.380 298 H HN 0.495 nan 8.280 nan 0.000 0.513 299 A N 1.109 123.394 122.820 -0.892 0.000 2.167 299 A HA 0.050 4.309 4.320 -0.101 0.000 0.214 299 A C 2.435 179.864 177.584 -0.258 0.000 1.151 299 A CA 0.826 52.506 52.037 -0.595 0.000 0.735 299 A CB -0.619 18.017 19.000 -0.607 0.000 0.802 299 A HN 0.350 nan 8.150 nan 0.000 0.467 300 V N 0.042 119.839 119.914 -0.194 0.000 2.392 300 V HA -0.276 3.784 4.120 -0.101 0.000 0.249 300 V C 2.259 178.318 176.094 -0.059 0.000 1.059 300 V CA 2.243 64.482 62.300 -0.102 0.000 1.051 300 V CB -0.555 31.218 31.823 -0.083 0.000 0.658 300 V HN 0.629 nan 8.190 nan 0.000 0.455 301 I N 0.599 121.136 120.570 -0.056 0.000 2.731 301 I HA -0.031 4.078 4.170 -0.101 0.000 0.260 301 I C 1.720 177.836 176.117 -0.000 0.000 1.138 301 I CA 1.224 62.514 61.300 -0.016 0.000 1.461 301 I CB -0.143 37.856 38.000 -0.000 0.000 1.128 301 I HN 0.476 nan 8.210 nan 0.000 0.438 302 D N -0.487 119.901 120.400 -0.021 0.000 2.433 302 D HA -0.032 4.547 4.640 -0.101 0.000 0.211 302 D C 1.827 178.101 176.300 -0.043 0.000 1.114 302 D CA -0.038 53.954 54.000 -0.013 0.000 0.837 302 D CB 0.036 40.868 40.800 0.055 0.000 0.984 302 D HN -0.072 nan 8.370 nan 0.000 0.505 303 R N 0.301 120.773 120.500 -0.046 0.000 2.075 303 R HA 0.077 4.356 4.340 -0.101 0.000 0.226 303 R C 0.465 176.775 176.300 0.016 0.000 1.114 303 R CA 1.171 57.249 56.100 -0.037 0.000 0.972 303 R CB -0.165 30.098 30.300 -0.062 0.000 0.869 303 R HN 0.048 nan 8.270 nan 0.000 0.437 304 Q N 0.365 120.190 119.800 0.041 0.000 2.259 304 Q HA 0.112 4.391 4.340 -0.101 0.000 0.249 304 Q C 0.311 176.371 176.000 0.101 0.000 0.914 304 Q CA -0.055 55.791 55.803 0.070 0.000 0.904 304 Q CB 1.427 30.214 28.738 0.081 0.000 1.213 304 Q HN 0.218 nan 8.270 nan 0.000 0.428 305 R N 2.102 122.664 120.500 0.103 0.000 2.148 305 R HA -0.119 4.161 4.340 -0.101 0.000 0.223 305 R C 1.201 177.571 176.300 0.117 0.000 1.088 305 R CA 1.518 57.689 56.100 0.119 0.000 0.985 305 R CB 0.310 30.671 30.300 0.101 0.000 0.880 305 R HN 0.628 nan 8.270 nan 0.000 0.451 306 N N -1.162 117.611 118.700 0.122 0.000 2.392 306 N HA -0.094 4.585 4.740 -0.101 0.000 0.177 306 N C -0.374 175.254 175.510 0.198 0.000 1.066 306 N CA 0.592 53.721 53.050 0.131 0.000 0.895 306 N CB 0.096 38.652 38.487 0.114 0.000 0.988 306 N HN 0.262 nan 8.380 nan 0.000 0.457 307 H N -1.502 117.633 119.070 0.109 0.000 3.029 307 H HA 0.569 5.061 4.556 -0.106 0.000 0.358 307 H C 0.086 175.512 175.328 0.163 0.000 1.129 307 H CA 0.370 56.513 56.048 0.158 0.000 1.230 307 H CB 1.450 31.291 29.762 0.133 0.000 1.827 307 H HN 0.326 nan 8.280 nan 0.000 0.530 308 G N 2.392 111.136 108.800 -0.093 0.000 2.295 308 G HA2 -0.026 3.873 3.960 -0.101 0.000 0.195 308 G HA3 -0.026 3.873 3.960 -0.101 0.000 0.195 308 G C -1.517 173.383 174.900 -0.001 0.000 1.269 308 G CA -0.319 44.763 45.100 -0.029 0.000 1.170 308 G HN 0.648 nan 8.290 nan 0.000 0.511 309 I N 1.002 121.561 120.570 -0.018 0.000 2.499 309 I HA 0.343 4.452 4.170 -0.101 0.000 0.288 309 I C 0.240 176.394 176.117 0.062 0.000 1.048 309 I CA -0.905 60.395 61.300 -0.001 0.000 1.062 309 I CB 1.983 39.938 38.000 -0.076 0.000 1.238 309 I HN 0.675 nan 8.210 nan 0.000 0.426 310 H N 4.727 123.813 119.070 0.027 0.000 2.790 310 H HA 0.000 4.497 4.556 -0.099 0.000 0.358 310 H C 0.408 175.794 175.328 0.096 0.000 1.103 310 H CA 0.658 56.758 56.048 0.087 0.000 1.426 310 H CB 1.053 30.864 29.762 0.082 0.000 1.424 310 H HN 0.649 nan 8.280 nan 0.000 0.599 311 F N 5.070 124.802 119.950 -0.362 0.000 2.202 311 F HA -0.213 4.245 4.527 -0.114 0.000 0.301 311 F C 2.643 178.406 175.800 -0.063 0.000 1.082 311 F CA 1.759 59.630 58.000 -0.213 0.000 1.313 311 F CB -0.120 38.602 39.000 -0.464 0.000 1.024 311 F HN 0.689 nan 8.300 nan 0.000 0.495 312 R N -0.184 120.431 120.500 0.192 0.000 2.117 312 R HA -0.158 4.122 4.340 -0.101 0.000 0.243 312 R C 1.810 178.081 176.300 -0.049 0.000 1.143 312 R CA 2.093 58.223 56.100 0.050 0.000 0.968 312 R CB -1.592 28.878 30.300 0.283 0.000 0.863 312 R HN 0.302 nan 8.270 nan 0.000 0.444 313 V N 1.947 121.870 119.914 0.015 0.000 2.379 313 V HA -0.163 3.896 4.120 -0.101 0.000 0.245 313 V C 2.533 178.667 176.094 0.067 0.000 1.044 313 V CA 1.515 63.834 62.300 0.031 0.000 1.036 313 V CB -0.420 31.405 31.823 0.003 0.000 0.664 313 V HN 0.277 nan 8.190 nan 0.000 0.453 314 L N 0.235 121.452 121.223 -0.011 0.000 2.083 314 L HA -0.160 4.120 4.340 -0.101 0.000 0.209 314 L C 2.713 179.494 176.870 -0.149 0.000 1.083 314 L CA 1.540 56.418 54.840 0.063 0.000 0.752 314 L CB -0.838 41.252 42.059 0.052 0.000 0.899 314 L HN 0.371 nan 8.230 nan 0.000 0.433 315 A N 0.181 122.624 122.820 -0.628 0.000 1.898 315 A HA -0.174 4.085 4.320 -0.101 0.000 0.216 315 A C 2.353 179.835 177.584 -0.169 0.000 1.181 315 A CA 1.363 53.097 52.037 -0.506 0.000 0.620 315 A CB -0.272 18.333 19.000 -0.658 0.000 0.819 315 A HN 0.287 nan 8.150 nan 0.000 0.442 316 K N -0.189 120.202 120.400 -0.015 0.000 2.032 316 K HA -0.114 4.146 4.320 -0.101 0.000 0.209 316 K C 2.331 178.982 176.600 0.086 0.000 1.048 316 K CA 1.202 57.602 56.287 0.187 0.000 0.927 316 K CB -0.375 32.272 32.500 0.244 0.000 0.712 316 K HN 0.434 nan 8.250 nan 0.000 0.441 317 A N 2.037 124.891 122.820 0.056 0.000 1.908 317 A HA -0.168 4.091 4.320 -0.101 0.000 0.218 317 A C 2.082 179.656 177.584 -0.017 0.000 1.181 317 A CA 1.139 53.146 52.037 -0.050 0.000 0.627 317 A CB -0.600 18.359 19.000 -0.069 0.000 0.818 317 A HN 0.252 nan 8.150 nan 0.000 0.445 318 L N -0.348 120.888 121.223 0.022 0.000 2.046 318 L HA -0.147 4.132 4.340 -0.101 0.000 0.208 318 L C 2.483 179.225 176.870 -0.213 0.000 1.077 318 L CA 2.349 57.080 54.840 -0.183 0.000 0.747 318 L CB -0.903 40.779 42.059 -0.628 0.000 0.896 318 L HN 0.554 nan 8.230 nan 0.000 0.432 319 R N -0.452 119.904 120.500 -0.240 0.000 2.096 319 R HA -0.224 4.056 4.340 -0.101 0.000 0.240 319 R C 2.349 178.488 176.300 -0.268 0.000 1.139 319 R CA 2.210 58.112 56.100 -0.331 0.000 0.952 319 R CB -0.169 29.772 30.300 -0.599 0.000 0.854 319 R HN 0.370 nan 8.270 nan 0.000 0.436 320 M N -0.886 118.567 119.600 -0.245 0.000 2.099 320 M HA -0.140 4.279 4.480 -0.101 0.000 0.262 320 M C 2.550 178.759 176.300 -0.152 0.000 1.067 320 M CA 1.871 56.936 55.300 -0.392 0.000 1.124 320 M CB -0.292 31.798 32.600 -0.850 0.000 1.353 320 M HN 0.166 nan 8.290 nan 0.000 0.410 321 S N -0.366 115.296 115.700 -0.063 0.000 2.356 321 S HA 0.085 4.494 4.470 -0.101 0.000 0.223 321 S C 0.845 175.473 174.600 0.047 0.000 1.032 321 S CA 1.279 59.535 58.200 0.094 0.000 1.005 321 S CB -0.334 63.003 63.200 0.228 0.000 0.867 321 S HN 0.666 nan 8.310 nan 0.000 0.449 322 G N -1.583 107.194 108.800 -0.039 0.000 2.957 322 G HA2 0.426 4.325 3.960 -0.101 0.000 0.636 322 G HA3 0.426 4.325 3.960 -0.101 0.000 0.636 322 G C -0.364 174.467 174.900 -0.116 0.000 1.401 322 G CA -0.439 44.614 45.100 -0.078 0.000 0.941 322 G HN 1.020 nan 8.290 nan 0.000 0.610 323 G N 0.505 109.214 108.800 -0.152 0.000 2.733 323 G HA2 0.590 4.489 3.960 -0.101 0.000 0.297 323 G HA3 0.590 4.489 3.960 -0.101 0.000 0.297 323 G C -0.137 174.675 174.900 -0.147 0.000 1.452 323 G CA 0.133 45.131 45.100 -0.169 0.000 0.940 323 G HN 0.349 nan 8.290 nan 0.000 0.547 324 D N -0.226 120.090 120.400 -0.140 0.000 2.240 324 D HA 0.078 4.657 4.640 -0.101 0.000 0.206 324 D C 0.452 176.764 176.300 0.019 0.000 0.963 324 D CA 1.115 55.070 54.000 -0.075 0.000 0.863 324 D CB 0.286 41.032 40.800 -0.090 0.000 0.973 324 D HN 0.596 nan 8.370 nan 0.000 0.501 325 H N -0.965 117.977 119.070 -0.212 0.000 2.679 325 H HA 0.572 5.067 4.556 -0.103 0.000 0.367 325 H C -1.088 174.041 175.328 -0.331 0.000 1.162 325 H CA -1.114 54.786 56.048 -0.246 0.000 1.181 325 H CB 2.676 32.292 29.762 -0.243 0.000 1.693 325 H HN -0.138 nan 8.280 nan 0.000 0.538 326 L N 1.516 122.668 121.223 -0.118 0.000 2.493 326 L HA 0.224 4.503 4.340 -0.101 0.000 0.265 326 L C -0.903 175.951 176.870 -0.027 0.000 0.954 326 L CA -0.369 54.393 54.840 -0.129 0.000 0.844 326 L CB 1.602 43.588 42.059 -0.122 0.000 1.302 326 L HN 0.719 nan 8.230 nan 0.000 0.405 327 H N 2.496 121.447 119.070 -0.199 0.000 2.928 327 H HA 0.179 4.678 4.556 -0.095 0.000 0.338 327 H C 0.275 175.520 175.328 -0.138 0.000 1.047 327 H CA 0.768 56.703 56.048 -0.188 0.000 1.435 327 H CB 1.007 30.589 29.762 -0.300 0.000 1.428 327 H HN 0.766 nan 8.280 nan 0.000 0.590 328 S N 1.693 117.406 115.700 0.021 0.000 2.603 328 S HA 0.287 4.696 4.470 -0.101 0.000 0.232 328 S C 1.009 175.743 174.600 0.223 0.000 1.016 328 S CA 0.050 58.397 58.200 0.245 0.000 0.976 328 S CB 0.981 64.408 63.200 0.378 0.000 0.921 328 S HN 1.094 nan 8.310 nan 0.000 0.516 329 G N 1.405 110.214 108.800 0.015 0.000 2.829 329 G HA2 -0.152 3.747 3.960 -0.101 0.000 0.628 329 G HA3 -0.152 3.747 3.960 -0.101 0.000 0.628 329 G C 0.355 175.321 174.900 0.110 0.000 1.412 329 G CA 0.252 45.375 45.100 0.039 0.000 0.864 329 G HN 1.039 nan 8.290 nan 0.000 0.544 330 T N -3.636 110.956 114.554 0.064 0.000 2.955 330 T HA 0.442 4.731 4.350 -0.101 0.000 0.251 330 T C 1.819 176.585 174.700 0.109 0.000 1.002 330 T CA 1.417 63.564 62.100 0.079 0.000 0.970 330 T CB 0.425 69.224 68.868 -0.115 0.000 1.091 330 T HN 2.287 nan 8.240 nan 0.000 0.495 331 V N 0.699 120.645 119.914 0.054 0.000 0.441 331 V HA -0.327 3.732 4.120 -0.101 0.000 0.092 331 V C 2.031 178.133 176.094 0.014 0.000 2.557 331 V CA 1.904 64.218 62.300 0.024 0.000 3.721 331 V CB -1.912 29.905 31.823 -0.011 0.000 0.992 331 V HN 0.722 nan 8.190 nan 0.000 1.042 332 V N -1.365 118.532 119.914 -0.029 0.000 3.650 332 V HA 0.692 4.751 4.120 -0.101 0.000 0.271 332 V C 1.280 177.287 176.094 -0.143 0.000 1.281 332 V CA 1.345 63.621 62.300 -0.040 0.000 1.120 332 V CB 0.072 31.883 31.823 -0.019 0.000 0.856 332 V HN 0.898 nan 8.190 nan 0.000 0.443 333 G N 1.457 110.110 108.800 -0.245 0.000 2.531 333 G HA2 0.268 4.168 3.960 -0.101 0.000 0.253 333 G HA3 0.268 4.168 3.960 -0.101 0.000 0.253 333 G C 0.755 175.341 174.900 -0.524 0.000 1.439 333 G CA 0.087 44.946 45.100 -0.402 0.000 1.056 333 G HN 0.492 nan 8.290 nan 0.000 0.555 334 K N -1.180 118.704 120.400 -0.859 0.000 2.365 334 K HA 0.176 4.436 4.320 -0.101 0.000 0.197 334 K C 0.161 176.561 176.600 -0.334 0.000 1.042 334 K CA 0.292 56.046 56.287 -0.888 0.000 0.987 334 K CB -0.204 31.765 32.500 -0.885 0.000 0.779 334 K HN 0.170 nan 8.250 nan 0.000 0.484 335 L N 1.766 122.849 121.223 -0.235 0.000 2.334 335 L HA 0.316 4.595 4.340 -0.101 0.000 0.272 335 L C -0.012 176.820 176.870 -0.063 0.000 1.020 335 L CA -0.919 53.845 54.840 -0.126 0.000 0.812 335 L CB 1.673 43.674 42.059 -0.096 0.000 1.264 335 L HN 0.090 nan 8.230 nan 0.000 0.439 336 E N 0.572 120.753 120.200 -0.032 0.000 2.383 336 E HA 0.510 4.800 4.350 -0.101 0.000 0.264 336 E C -0.384 176.245 176.600 0.048 0.000 1.050 336 E CA -0.136 56.274 56.400 0.017 0.000 0.896 336 E CB 0.848 30.556 29.700 0.014 0.000 0.982 336 E HN 0.752 nan 8.360 nan 0.000 0.424 337 G N 4.105 112.951 108.800 0.076 0.000 2.287 337 G HA2 -0.023 3.876 3.960 -0.101 0.000 0.303 337 G HA3 -0.023 3.876 3.960 -0.101 0.000 0.303 337 G C -0.994 173.958 174.900 0.087 0.000 2.212 337 G CA -0.710 44.460 45.100 0.118 0.000 0.928 337 G HN 0.480 nan 8.290 nan 0.000 0.440 338 E N 2.141 122.401 120.200 0.101 0.000 2.398 338 E HA 0.140 4.430 4.350 -0.101 0.000 0.263 338 E C 1.412 178.015 176.600 0.005 0.000 1.046 338 E CA -0.546 55.891 56.400 0.061 0.000 0.908 338 E CB 1.043 30.791 29.700 0.080 0.000 0.963 338 E HN 0.563 nan 8.360 nan 0.000 0.431 339 R N 2.820 123.306 120.500 -0.024 0.000 2.080 339 R HA -0.176 4.104 4.340 -0.101 0.000 0.236 339 R C 1.554 177.785 176.300 -0.114 0.000 1.137 339 R CA 1.717 57.767 56.100 -0.083 0.000 0.943 339 R CB 0.047 30.308 30.300 -0.065 0.000 0.846 339 R HN 0.505 nan 8.270 nan 0.000 0.431 340 E N 0.140 120.299 120.200 -0.068 0.000 2.072 340 E HA -0.121 4.168 4.350 -0.101 0.000 0.191 340 E C 2.174 178.724 176.600 -0.083 0.000 0.985 340 E CA 1.047 57.403 56.400 -0.073 0.000 0.801 340 E CB -0.401 29.275 29.700 -0.040 0.000 0.750 340 E HN 0.198 nan 8.360 nan 0.000 0.452 341 V N 1.599 121.496 119.914 -0.028 0.000 2.250 341 V HA -0.308 3.751 4.120 -0.101 0.000 0.250 341 V C 2.396 178.359 176.094 -0.219 0.000 1.060 341 V CA 2.428 64.748 62.300 0.034 0.000 1.030 341 V CB -1.009 30.947 31.823 0.221 0.000 0.643 341 V HN 0.303 nan 8.190 nan 0.000 0.445 342 T N 0.123 114.431 114.554 -0.410 0.000 2.777 342 T HA -0.093 4.196 4.350 -0.101 0.000 0.266 342 T C 1.885 176.113 174.700 -0.787 0.000 1.040 342 T CA 1.475 62.980 62.100 -0.992 0.000 1.141 342 T CB -0.306 68.287 68.868 -0.459 0.000 0.868 342 T HN 0.300 nan 8.240 nan 0.000 0.444 343 L N 0.757 121.729 121.223 -0.418 0.000 2.042 343 L HA -0.057 4.222 4.340 -0.101 0.000 0.210 343 L C 2.990 179.744 176.870 -0.193 0.000 1.076 343 L CA 1.394 56.063 54.840 -0.284 0.000 0.749 343 L CB -1.052 40.887 42.059 -0.200 0.000 0.893 343 L HN 0.364 nan 8.230 nan 0.000 0.432 344 G N 0.936 109.638 108.800 -0.163 0.000 2.459 344 G HA2 -0.320 3.580 3.960 -0.101 0.000 0.217 344 G HA3 -0.320 3.580 3.960 -0.101 0.000 0.217 344 G C 1.299 176.239 174.900 0.067 0.000 1.183 344 G CA 1.074 46.153 45.100 -0.034 0.000 0.776 344 G HN 0.487 nan 8.290 nan 0.000 0.552 345 F N 0.600 120.630 119.950 0.133 0.000 2.456 345 F HA 0.268 4.742 4.527 -0.088 0.000 0.298 345 F C 2.166 178.058 175.800 0.152 0.000 1.104 345 F CA -0.108 57.990 58.000 0.165 0.000 1.435 345 F CB -0.871 38.275 39.000 0.243 0.000 1.078 345 F HN -0.009 nan 8.300 nan 0.000 0.546 346 V N 1.412 121.412 119.914 0.144 0.000 2.343 346 V HA -0.266 3.794 4.120 -0.101 0.000 0.247 346 V C 2.143 178.321 176.094 0.139 0.000 1.051 346 V CA 2.344 64.754 62.300 0.183 0.000 1.036 346 V CB -0.701 31.174 31.823 0.085 0.000 0.654 346 V HN 0.229 nan 8.190 nan 0.000 0.451 347 D N 0.093 120.550 120.400 0.095 0.000 2.117 347 D HA -0.128 4.451 4.640 -0.101 0.000 0.197 347 D C 2.092 178.486 176.300 0.156 0.000 0.987 347 D CA 1.171 55.233 54.000 0.104 0.000 0.829 347 D CB -0.281 40.567 40.800 0.081 0.000 0.961 347 D HN 0.338 nan 8.370 nan 0.000 0.460 348 L N -0.202 121.149 121.223 0.213 0.000 2.191 348 L HA -0.096 4.184 4.340 -0.101 0.000 0.212 348 L C 2.399 179.385 176.870 0.193 0.000 1.103 348 L CA 0.673 55.705 54.840 0.320 0.000 0.769 348 L CB -0.228 42.032 42.059 0.336 0.000 0.908 348 L HN 0.052 nan 8.230 nan 0.000 0.438 349 M N -1.395 118.260 119.600 0.093 0.000 2.236 349 M HA -0.084 4.335 4.480 -0.101 0.000 0.266 349 M C 2.234 178.439 176.300 -0.158 0.000 1.070 349 M CA 1.505 56.765 55.300 -0.066 0.000 1.137 349 M CB -0.038 32.593 32.600 0.052 0.000 1.378 349 M HN 0.107 nan 8.290 nan 0.000 0.426 350 R N -0.503 119.968 120.500 -0.049 0.000 2.146 350 R HA 0.104 4.384 4.340 -0.101 0.000 0.206 350 R C -0.019 176.257 176.300 -0.039 0.000 1.049 350 R CA 0.325 56.399 56.100 -0.043 0.000 1.029 350 R CB 0.252 30.567 30.300 0.026 0.000 0.949 350 R HN 0.248 nan 8.270 nan 0.000 0.471 351 D N 0.085 120.499 120.400 0.023 0.000 2.388 351 D HA 0.014 4.594 4.640 -0.101 0.000 0.254 351 D C 0.284 176.683 176.300 0.165 0.000 1.111 351 D CA -0.130 53.928 54.000 0.097 0.000 0.993 351 D CB 1.119 42.005 40.800 0.143 0.000 1.118 351 D HN -0.132 nan 8.370 nan 0.000 0.502 352 D N -1.302 119.224 120.400 0.210 0.000 2.271 352 D HA -0.068 4.511 4.640 -0.101 0.000 0.206 352 D C -0.693 175.858 176.300 0.418 0.000 0.967 352 D CA 0.538 54.715 54.000 0.295 0.000 0.867 352 D CB 0.272 41.199 40.800 0.211 0.000 0.960 352 D HN 0.306 nan 8.370 nan 0.000 0.509 353 Y N -0.147 120.269 120.300 0.194 0.000 2.323 353 Y HA 0.419 4.910 4.550 -0.099 0.000 0.322 353 Y C -1.758 174.212 175.900 0.118 0.000 1.133 353 Y CA -0.934 57.246 58.100 0.132 0.000 1.093 353 Y CB 1.472 39.981 38.460 0.082 0.000 1.203 353 Y HN -0.331 nan 8.280 nan 0.000 0.427 354 V N 6.076 125.897 119.914 -0.155 0.000 2.376 354 V HA 0.333 4.392 4.120 -0.101 0.000 0.287 354 V C -0.330 175.660 176.094 -0.173 0.000 1.015 354 V CA -0.953 61.318 62.300 -0.049 0.000 0.834 354 V CB 1.358 33.211 31.823 0.049 0.000 1.001 354 V HN 0.671 nan 8.190 nan 0.000 0.428 355 E N 2.843 123.010 120.200 -0.054 0.000 2.383 355 E HA 0.132 4.421 4.350 -0.101 0.000 0.264 355 E C 0.136 176.720 176.600 -0.026 0.000 1.050 355 E CA -0.427 55.950 56.400 -0.037 0.000 0.896 355 E CB 1.090 30.826 29.700 0.060 0.000 0.982 355 E HN 0.549 nan 8.360 nan 0.000 0.424 356 K N 1.897 122.284 120.400 -0.022 0.000 2.543 356 K HA -0.166 4.094 4.320 -0.101 0.000 0.279 356 K C -0.636 175.941 176.600 -0.039 0.000 1.001 356 K CA 0.812 57.084 56.287 -0.024 0.000 1.088 356 K CB 0.246 32.735 32.500 -0.019 0.000 0.863 356 K HN 0.348 nan 8.250 nan 0.000 0.488 357 D N 3.549 123.909 120.400 -0.068 0.000 2.362 357 D HA 0.148 4.727 4.640 -0.101 0.000 0.232 357 D C 0.205 176.427 176.300 -0.129 0.000 1.329 357 D CA -0.489 53.465 54.000 -0.076 0.000 0.944 357 D CB 0.558 41.333 40.800 -0.042 0.000 1.471 357 D HN 0.463 nan 8.370 nan 0.000 0.533 358 R N 0.862 121.252 120.500 -0.183 0.000 2.189 358 R HA -0.049 4.231 4.340 -0.101 0.000 0.223 358 R C 1.764 177.949 176.300 -0.192 0.000 1.092 358 R CA 1.137 57.067 56.100 -0.283 0.000 0.989 358 R CB -0.477 29.634 30.300 -0.314 0.000 0.876 358 R HN 0.516 nan 8.270 nan 0.000 0.457 359 S N 0.198 115.826 115.700 -0.119 0.000 2.474 359 S HA -0.045 4.364 4.470 -0.101 0.000 0.235 359 S C 1.465 176.025 174.600 -0.067 0.000 0.997 359 S CA 0.630 58.782 58.200 -0.080 0.000 0.949 359 S CB -0.023 63.142 63.200 -0.058 0.000 0.766 359 S HN 0.272 nan 8.310 nan 0.000 0.517 360 R N 0.246 120.702 120.500 -0.072 0.000 2.577 360 R HA 0.338 4.617 4.340 -0.101 0.000 0.344 360 R C 1.108 177.383 176.300 -0.042 0.000 1.037 360 R CA 0.271 56.340 56.100 -0.051 0.000 1.102 360 R CB 0.420 30.693 30.300 -0.045 0.000 1.313 360 R HN 0.491 nan 8.270 nan 0.000 0.561 361 G N 1.755 110.504 108.800 -0.084 0.000 2.143 361 G HA2 -0.272 3.627 3.960 -0.101 0.000 0.248 361 G HA3 -0.272 3.627 3.960 -0.101 0.000 0.248 361 G C 0.136 175.048 174.900 0.020 0.000 0.991 361 G CA -0.129 44.937 45.100 -0.058 0.000 0.689 361 G HN 0.293 nan 8.290 nan 0.000 0.522 362 I N 0.779 121.323 120.570 -0.043 0.000 2.281 362 I HA 0.318 4.428 4.170 -0.101 0.000 0.293 362 I C 1.229 177.313 176.117 -0.054 0.000 1.085 362 I CA -0.868 60.448 61.300 0.027 0.000 1.257 362 I CB 0.426 38.436 38.000 0.017 0.000 1.430 362 I HN 0.061 nan 8.210 nan 0.000 0.489 363 Y N 5.139 125.331 120.300 -0.181 0.000 2.475 363 Y HA 0.166 4.657 4.550 -0.097 0.000 0.289 363 Y C 0.272 175.847 175.900 -0.542 0.000 1.121 363 Y CA 0.538 58.403 58.100 -0.391 0.000 1.257 363 Y CB 0.074 38.172 38.460 -0.604 0.000 1.026 363 Y HN 0.304 nan 8.280 nan 0.000 0.555 364 F N -1.554 118.493 119.950 0.162 0.000 2.565 364 F HA 0.373 4.837 4.527 -0.104 0.000 0.313 364 F C 0.285 176.064 175.800 -0.034 0.000 1.091 364 F CA -1.786 56.254 58.000 0.066 0.000 0.915 364 F CB 0.964 39.995 39.000 0.053 0.000 1.208 364 F HN -0.485 nan 8.300 nan 0.000 0.453 365 T N 1.952 116.575 114.554 0.115 0.000 2.902 365 T HA 0.174 4.463 4.350 -0.101 0.000 0.301 365 T C -0.334 174.260 174.700 -0.178 0.000 1.012 365 T CA 0.127 62.175 62.100 -0.087 0.000 1.151 365 T CB 0.400 69.197 68.868 -0.118 0.000 0.946 365 T HN 0.436 nan 8.240 nan 0.000 0.542 366 Q N 2.724 122.332 119.800 -0.320 0.000 2.333 366 Q HA 0.347 4.626 4.340 -0.101 0.000 0.268 366 Q C -1.438 174.230 176.000 -0.553 0.000 1.007 366 Q CA -0.679 54.869 55.803 -0.425 0.000 0.810 366 Q CB 1.274 29.780 28.738 -0.386 0.000 1.264 366 Q HN 0.494 nan 8.270 nan 0.000 0.452 367 D N 4.008 124.129 120.400 -0.465 0.000 2.414 367 D HA 0.259 4.839 4.640 -0.101 0.000 0.232 367 D C -1.127 175.062 176.300 -0.185 0.000 1.070 367 D CA -0.243 53.651 54.000 -0.177 0.000 0.839 367 D CB 0.386 41.221 40.800 0.058 0.000 1.079 367 D HN 0.476 nan 8.370 nan 0.000 0.521 371 M N 3.902 123.573 119.600 0.119 0.000 2.260 371 M HA 0.178 4.597 4.480 -0.101 0.000 0.348 371 M C -2.570 173.700 176.300 -0.049 0.000 1.342 371 M CA -0.701 54.625 55.300 0.044 0.000 1.040 371 M CB 0.207 32.860 32.600 0.088 0.000 1.810 371 M HN -0.151 nan 8.290 nan 0.000 0.453 372 P HA 0.062 nan 4.420 nan 0.000 0.266 372 P C -0.472 176.726 177.300 -0.170 0.000 1.193 372 P CA 0.051 63.100 63.100 -0.084 0.000 0.770 372 P CB 0.284 31.946 31.700 -0.064 0.000 0.836 373 G N 1.132 109.854 108.800 -0.130 0.000 2.444 373 G HA2 0.428 4.328 3.960 -0.101 0.000 0.268 373 G HA3 0.428 4.328 3.960 -0.101 0.000 0.268 373 G C -0.761 174.063 174.900 -0.127 0.000 1.203 373 G CA -0.390 44.611 45.100 -0.165 0.000 0.835 373 G HN 0.355 nan 8.290 nan 0.000 0.543 374 V N 3.236 123.058 119.914 -0.152 0.000 2.427 374 V HA 0.291 4.351 4.120 -0.101 0.000 0.286 374 V C 0.551 176.617 176.094 -0.048 0.000 1.034 374 V CA -0.646 61.590 62.300 -0.107 0.000 0.893 374 V CB 1.532 33.258 31.823 -0.161 0.000 0.982 374 V HN 0.843 nan 8.190 nan 0.000 0.452 375 M N 8.926 128.520 119.600 -0.010 0.000 2.227 375 M HA 0.275 4.694 4.480 -0.101 0.000 0.349 375 M C -2.274 173.974 176.300 -0.086 0.000 1.443 375 M CA -1.316 53.960 55.300 -0.040 0.000 1.110 375 M CB 1.024 33.588 32.600 -0.061 0.000 1.773 375 M HN 0.381 nan 8.290 nan 0.000 0.463 376 P HA 0.115 nan 4.420 nan 0.000 0.276 376 P C -1.266 175.880 177.300 -0.257 0.000 1.230 376 P CA -0.228 62.829 63.100 -0.071 0.000 0.776 376 P CB 0.775 32.518 31.700 0.071 0.000 0.888 377 V N 3.115 122.853 119.914 -0.294 0.000 2.350 377 V HA 0.475 4.534 4.120 -0.101 0.000 0.285 377 V C 0.472 176.266 176.094 -0.500 0.000 1.014 377 V CA -0.830 61.209 62.300 -0.434 0.000 0.831 377 V CB 1.154 32.704 31.823 -0.455 0.000 1.000 377 V HN 0.677 nan 8.190 nan 0.000 0.433 378 A N 3.901 126.368 122.820 -0.589 0.000 2.269 378 A HA 0.791 5.050 4.320 -0.101 0.000 0.302 378 A C 0.114 177.433 177.584 -0.442 0.000 1.266 378 A CA -0.155 51.561 52.037 -0.536 0.000 0.894 378 A CB 0.827 19.361 19.000 -0.776 0.000 1.147 378 A HN 0.831 nan 8.150 nan 0.000 0.537 379 S N 1.767 117.272 115.700 -0.325 0.000 2.533 379 S HA 0.755 5.165 4.470 -0.101 0.000 0.271 379 S C -0.522 173.964 174.600 -0.189 0.000 1.143 379 S CA 0.372 58.406 58.200 -0.278 0.000 0.891 379 S CB 1.310 64.397 63.200 -0.188 0.000 1.105 379 S HN 2.556 nan 8.310 nan 0.000 0.468 380 G N 1.754 110.423 108.800 -0.218 0.000 3.071 380 G HA2 0.450 4.349 3.960 -0.101 0.000 0.620 380 G HA3 0.450 4.349 3.960 -0.101 0.000 0.620 380 G C 0.798 175.525 174.900 -0.288 0.000 1.204 380 G CA 0.265 45.253 45.100 -0.187 0.000 1.200 380 G HN 2.130 nan 8.290 nan 0.000 0.530 381 G N 0.330 108.980 108.800 -0.249 0.000 2.198 381 G HA2 -0.015 3.885 3.960 -0.101 0.000 0.260 381 G HA3 -0.015 3.885 3.960 -0.101 0.000 0.260 381 G C 0.588 175.403 174.900 -0.141 0.000 1.025 381 G CA 1.050 45.978 45.100 -0.287 0.000 0.769 381 G HN 2.259 nan 8.290 nan 0.000 0.507 382 I N -2.204 118.278 120.570 -0.145 0.000 2.607 382 I HA 0.965 5.074 4.170 -0.101 0.000 0.305 382 I C 0.205 176.511 176.117 0.314 0.000 0.995 382 I CA -1.388 59.896 61.300 -0.026 0.000 1.148 382 I CB 1.725 39.566 38.000 -0.265 0.000 1.323 382 I HN 0.335 nan 8.210 nan 0.000 0.461 383 H N 1.340 120.784 119.070 0.625 0.000 2.947 383 H HA 0.460 4.955 4.556 -0.101 0.000 0.290 383 H C 0.585 176.070 175.328 0.261 0.000 1.430 383 H CA -0.415 55.788 56.048 0.258 0.000 1.189 383 H CB 0.596 30.246 29.762 -0.187 0.000 1.875 383 H HN 0.354 nan 8.280 nan 0.000 0.568 384 V N -2.806 117.274 119.914 0.277 0.000 2.469 384 V HA -0.209 3.850 4.120 -0.101 0.000 0.251 384 V C 1.289 177.398 176.094 0.025 0.000 1.064 384 V CA 1.715 64.020 62.300 0.009 0.000 1.066 384 V CB -1.208 30.531 31.823 -0.141 0.000 0.667 384 V HN 0.768 nan 8.190 nan 0.000 0.461 385 W N -0.209 121.235 121.300 0.241 0.000 2.465 385 W HA 0.048 4.647 4.660 -0.102 0.000 0.268 385 W C 2.577 179.054 176.519 -0.070 0.000 1.242 385 W CA 1.079 58.465 57.345 0.067 0.000 1.248 385 W CB -0.478 29.050 29.460 0.114 0.000 1.118 385 W HN 0.351 nan 8.180 nan 0.000 0.587 386 H N -0.717 118.461 119.070 0.180 0.000 2.555 386 H HA 0.004 4.500 4.556 -0.100 0.000 0.269 386 H C 1.864 177.283 175.328 0.151 0.000 0.988 386 H CA 0.988 57.104 56.048 0.114 0.000 1.178 386 H CB -0.340 29.435 29.762 0.022 0.000 1.373 386 H HN 0.188 nan 8.280 nan 0.000 0.588 387 M N 1.573 121.320 119.600 0.245 0.000 2.080 387 M HA -0.072 4.347 4.480 -0.101 0.000 0.260 387 M C -0.951 175.444 176.300 0.159 0.000 1.068 387 M CA 1.576 56.993 55.300 0.195 0.000 1.109 387 M CB -0.848 31.804 32.600 0.088 0.000 1.342 387 M HN 0.053 nan 8.290 nan 0.000 0.405 388 P HA -0.077 nan 4.420 nan 0.000 0.215 388 P C 1.149 178.522 177.300 0.121 0.000 1.153 388 P CA 2.235 65.403 63.100 0.113 0.000 0.853 388 P CB -0.399 31.366 31.700 0.108 0.000 0.788 389 A N -0.638 122.270 122.820 0.147 0.000 1.902 389 A HA -0.158 4.102 4.320 -0.101 0.000 0.217 389 A C 2.258 179.923 177.584 0.135 0.000 1.181 389 A CA 1.461 53.575 52.037 0.127 0.000 0.623 389 A CB -1.667 17.424 19.000 0.151 0.000 0.818 389 A HN 0.111 nan 8.150 nan 0.000 0.443 390 L N -0.637 120.705 121.223 0.198 0.000 2.027 390 L HA -0.146 4.134 4.340 -0.101 0.000 0.206 390 L C 2.506 179.550 176.870 0.291 0.000 1.074 390 L CA 1.060 56.074 54.840 0.290 0.000 0.745 390 L CB -0.599 41.614 42.059 0.257 0.000 0.898 390 L HN 0.234 nan 8.230 nan 0.000 0.433 391 V N -0.357 119.671 119.914 0.189 0.000 2.407 391 V HA -0.254 3.805 4.120 -0.101 0.000 0.248 391 V C 2.592 178.752 176.094 0.110 0.000 1.055 391 V CA 1.771 64.159 62.300 0.147 0.000 1.049 391 V CB -0.537 31.348 31.823 0.103 0.000 0.662 391 V HN 0.485 nan 8.190 nan 0.000 0.455 392 E N 0.356 120.603 120.200 0.078 0.000 2.077 392 E HA -0.191 4.098 4.350 -0.101 0.000 0.193 392 E C 2.162 178.748 176.600 -0.023 0.000 0.989 392 E CA 1.584 58.002 56.400 0.030 0.000 0.800 392 E CB -0.112 29.604 29.700 0.027 0.000 0.746 392 E HN 0.615 nan 8.360 nan 0.000 0.452 393 I N -0.458 120.069 120.570 -0.072 0.000 2.202 393 I HA -0.234 3.875 4.170 -0.101 0.000 0.242 393 I C 1.944 177.836 176.117 -0.374 0.000 1.091 393 I CA 1.099 62.217 61.300 -0.304 0.000 1.368 393 I CB -0.191 37.486 38.000 -0.538 0.000 1.058 393 I HN 0.026 nan 8.210 nan 0.000 0.410 394 F N 0.218 120.165 119.950 -0.006 0.000 2.656 394 F HA 0.340 4.805 4.527 -0.103 0.000 0.291 394 F C 1.622 177.424 175.800 0.003 0.000 1.122 394 F CA 0.545 58.540 58.000 -0.008 0.000 1.427 394 F CB -0.533 38.460 39.000 -0.012 0.000 1.125 394 F HN 0.139 nan 8.300 nan 0.000 0.583 395 G N 0.814 109.712 108.800 0.163 0.000 2.645 395 G HA2 -0.297 3.603 3.960 -0.101 0.000 0.246 395 G HA3 -0.297 3.603 3.960 -0.101 0.000 0.246 395 G C 0.275 175.246 174.900 0.118 0.000 1.322 395 G CA 0.207 45.375 45.100 0.112 0.000 0.898 395 G HN 0.172 nan 8.290 nan 0.000 0.573 396 D N 0.497 120.948 120.400 0.085 0.000 2.234 396 D HA 0.076 4.655 4.640 -0.101 0.000 0.205 396 D C 0.846 177.183 176.300 0.062 0.000 0.962 396 D CA 1.059 55.101 54.000 0.071 0.000 0.855 396 D CB -0.090 40.749 40.800 0.065 0.000 0.951 396 D HN 0.357 nan 8.370 nan 0.000 0.500 397 D N 0.893 121.336 120.400 0.071 0.000 2.619 397 D HA 0.463 5.043 4.640 -0.101 0.000 0.224 397 D C -0.349 175.971 176.300 0.033 0.000 1.133 397 D CA 0.132 54.163 54.000 0.053 0.000 1.017 397 D CB 0.168 41.004 40.800 0.060 0.000 1.077 397 D HN 0.017 nan 8.370 nan 0.000 0.503 398 A N 0.346 123.156 122.820 -0.017 0.000 2.608 398 A HA 0.507 4.766 4.320 -0.101 0.000 0.292 398 A C -1.189 176.304 177.584 -0.152 0.000 1.066 398 A CA -0.768 51.194 52.037 -0.125 0.000 0.676 398 A CB 1.456 20.340 19.000 -0.194 0.000 1.277 398 A HN 0.384 nan 8.150 nan 0.000 0.413 399 C N 2.206 121.360 119.300 -0.243 0.000 2.322 399 C HA 0.756 5.156 4.460 -0.101 0.000 0.324 399 C C -0.699 174.150 174.990 -0.235 0.000 1.284 399 C CA -0.564 58.350 59.018 -0.173 0.000 1.606 399 C CB -1.178 26.449 27.740 -0.187 0.000 2.251 399 C HN 0.648 nan 8.230 nan 0.000 0.502 400 L N 6.716 127.855 121.223 -0.140 0.000 2.272 400 L HA 0.508 4.788 4.340 -0.101 0.000 0.289 400 L C -0.092 176.642 176.870 -0.227 0.000 1.032 400 L CA -0.085 54.623 54.840 -0.220 0.000 0.810 400 L CB 1.041 43.087 42.059 -0.021 0.000 1.205 400 L HN 0.633 nan 8.230 nan 0.000 0.422 401 Q N 3.624 123.134 119.800 -0.483 0.000 2.333 401 Q HA 0.523 4.802 4.340 -0.101 0.000 0.267 401 Q C -1.479 174.154 176.000 -0.612 0.000 1.012 401 Q CA -0.462 55.133 55.803 -0.346 0.000 0.824 401 Q CB 2.547 31.155 28.738 -0.216 0.000 1.290 401 Q HN 0.429 nan 8.270 nan 0.000 0.449 402 F N 0.944 120.864 119.950 -0.051 0.000 2.552 402 F HA 0.344 4.812 4.527 -0.098 0.000 0.369 402 F C 0.889 176.667 175.800 -0.036 0.000 1.112 402 F CA -0.654 57.316 58.000 -0.049 0.000 1.129 402 F CB 1.240 40.218 39.000 -0.037 0.000 1.360 402 F HN 0.755 nan 8.300 nan 0.000 0.473 403 G N 1.428 110.264 108.800 0.060 0.000 2.572 403 G HA2 0.039 3.939 3.960 -0.101 0.000 0.214 403 G HA3 0.039 3.939 3.960 -0.101 0.000 0.214 403 G C 1.785 176.732 174.900 0.078 0.000 1.246 403 G CA 0.634 45.766 45.100 0.052 0.000 0.835 403 G HN 0.721 nan 8.290 nan 0.000 0.551 404 G N 0.701 109.538 108.800 0.063 0.000 2.442 404 G HA2 0.042 3.941 3.960 -0.101 0.000 0.219 404 G HA3 0.042 3.941 3.960 -0.101 0.000 0.219 404 G C 1.683 176.631 174.900 0.081 0.000 1.141 404 G CA 1.377 46.532 45.100 0.091 0.000 0.763 404 G HN 0.694 nan 8.290 nan 0.000 0.554 405 G N -0.780 108.007 108.800 -0.021 0.000 2.679 405 G HA2 0.131 4.030 3.960 -0.101 0.000 0.212 405 G HA3 0.131 4.030 3.960 -0.101 0.000 0.212 405 G C 1.473 176.465 174.900 0.153 0.000 1.137 405 G CA 1.552 46.552 45.100 -0.166 0.000 0.787 405 G HN 0.418 nan 8.290 nan 0.000 0.534 406 T N 0.286 114.964 114.554 0.207 0.000 3.114 406 T HA 0.100 4.389 4.350 -0.101 0.000 0.240 406 T C 1.963 176.791 174.700 0.212 0.000 0.983 406 T CA -0.045 62.171 62.100 0.193 0.000 1.151 406 T CB -0.025 68.908 68.868 0.109 0.000 0.974 406 T HN 0.067 nan 8.240 nan 0.000 0.442 407 L N 1.477 122.801 121.223 0.168 0.000 2.610 407 L HA 0.288 4.568 4.340 -0.101 0.000 0.232 407 L C 2.188 179.178 176.870 0.202 0.000 1.149 407 L CA 0.675 55.601 54.840 0.143 0.000 0.872 407 L CB -0.182 41.925 42.059 0.080 0.000 0.992 407 L HN 0.350 nan 8.230 nan 0.000 0.447 408 G N -2.987 106.007 108.800 0.324 0.000 3.126 408 G HA2 -0.061 3.839 3.960 -0.101 0.000 0.224 408 G HA3 -0.061 3.839 3.960 -0.101 0.000 0.224 408 G C 0.513 175.620 174.900 0.346 0.000 1.142 408 G CA -0.291 45.047 45.100 0.396 0.000 0.759 408 G HN 0.265 nan 8.290 nan 0.000 0.550 409 H N 1.960 121.177 119.070 0.244 0.000 2.815 409 H HA 0.091 4.586 4.556 -0.101 0.000 0.350 409 H C -1.146 174.147 175.328 -0.059 0.000 1.080 409 H CA -1.070 54.972 56.048 -0.010 0.000 1.433 409 H CB 2.074 31.851 29.762 0.025 0.000 1.432 409 H HN 0.003 nan 8.280 nan 0.000 0.592 410 P HA -0.114 nan 4.420 nan 0.000 0.222 410 P C 0.646 178.166 177.300 0.367 0.000 1.147 410 P CA 1.022 64.106 63.100 -0.027 0.000 0.790 410 P CB 0.129 31.711 31.700 -0.196 0.000 0.780 411 W N 0.279 121.763 121.300 0.308 0.000 3.220 411 W HA 0.505 5.104 4.660 -0.101 0.000 0.328 411 W C 1.084 177.650 176.519 0.079 0.000 1.205 411 W CA 0.424 57.871 57.345 0.170 0.000 1.773 411 W CB -0.530 29.029 29.460 0.164 0.000 1.086 411 W HN 0.045 nan 8.180 nan 0.000 0.622 412 G N 0.952 109.933 108.800 0.302 0.000 2.566 412 G HA2 -0.277 3.623 3.960 -0.101 0.000 0.599 412 G HA3 -0.277 3.623 3.960 -0.101 0.000 0.599 412 G C 0.593 175.521 174.900 0.047 0.000 1.292 412 G CA -0.168 45.014 45.100 0.137 0.000 0.922 412 G HN -0.043 nan 8.290 nan 0.000 0.514 413 N N -0.055 118.648 118.700 0.005 0.000 2.171 413 N HA 0.082 4.761 4.740 -0.101 0.000 0.184 413 N C 2.674 178.128 175.510 -0.093 0.000 1.021 413 N CA 2.242 55.273 53.050 -0.032 0.000 0.854 413 N CB -0.607 37.853 38.487 -0.045 0.000 0.994 413 N HN 1.022 nan 8.380 nan 0.000 0.426 414 A N 1.542 124.295 122.820 -0.111 0.000 1.877 414 A HA -0.023 4.237 4.320 -0.101 0.000 0.216 414 A C -0.229 177.267 177.584 -0.146 0.000 1.186 414 A CA 1.273 53.229 52.037 -0.135 0.000 0.620 414 A CB -1.456 17.459 19.000 -0.142 0.000 0.822 414 A HN 0.202 nan 8.150 nan 0.000 0.443 415 P HA -0.062 nan 4.420 nan 0.000 0.217 415 P C 1.721 178.655 177.300 -0.610 0.000 1.150 415 P CA 1.651 64.576 63.100 -0.292 0.000 0.832 415 P CB -0.324 31.291 31.700 -0.141 0.000 0.787 416 G N 0.206 108.647 108.800 -0.597 0.000 2.418 416 G HA2 -0.244 3.655 3.960 -0.101 0.000 0.217 416 G HA3 -0.244 3.655 3.960 -0.101 0.000 0.217 416 G C 1.652 176.464 174.900 -0.147 0.000 1.158 416 G CA 0.946 45.847 45.100 -0.331 0.000 0.771 416 G HN 0.304 nan 8.290 nan 0.000 0.545 417 A N 1.251 123.992 122.820 -0.131 0.000 1.877 417 A HA 0.255 4.514 4.320 -0.101 0.000 0.216 417 A C 2.836 180.353 177.584 -0.112 0.000 1.186 417 A CA 2.321 54.298 52.037 -0.099 0.000 0.620 417 A CB -0.871 18.076 19.000 -0.088 0.000 0.822 417 A HN 0.806 nan 8.150 nan 0.000 0.443 418 A N -0.115 122.630 122.820 -0.124 0.000 1.902 418 A HA 0.127 4.387 4.320 -0.101 0.000 0.217 418 A C 2.514 180.042 177.584 -0.092 0.000 1.181 418 A CA 2.208 54.190 52.037 -0.092 0.000 0.623 418 A CB -1.060 17.890 19.000 -0.083 0.000 0.818 418 A HN 1.092 nan 8.150 nan 0.000 0.443 419 A N 0.376 123.120 122.820 -0.128 0.000 1.883 419 A HA -0.259 4.000 4.320 -0.101 0.000 0.217 419 A C 1.901 179.405 177.584 -0.132 0.000 1.186 419 A CA 1.961 53.939 52.037 -0.099 0.000 0.624 419 A CB -0.921 18.055 19.000 -0.039 0.000 0.822 419 A HN 0.714 nan 8.150 nan 0.000 0.444 420 N N -1.266 117.318 118.700 -0.193 0.000 2.188 420 N HA -0.156 4.524 4.740 -0.101 0.000 0.184 420 N C 1.954 177.340 175.510 -0.207 0.000 1.018 420 N CA 1.317 54.164 53.050 -0.338 0.000 0.858 420 N CB -0.135 38.039 38.487 -0.521 0.000 0.989 420 N HN 0.429 nan 8.380 nan 0.000 0.426 421 R N 1.120 121.547 120.500 -0.122 0.000 2.075 421 R HA 0.006 4.285 4.340 -0.101 0.000 0.232 421 R C 1.722 178.000 176.300 -0.037 0.000 1.126 421 R CA 0.989 57.050 56.100 -0.066 0.000 0.963 421 R CB -0.715 29.557 30.300 -0.047 0.000 0.858 421 R HN 0.015 nan 8.270 nan 0.000 0.435 422 V N 0.894 120.797 119.914 -0.018 0.000 2.295 422 V HA -0.225 3.835 4.120 -0.101 0.000 0.246 422 V C 2.365 178.452 176.094 -0.011 0.000 1.049 422 V CA 1.990 64.309 62.300 0.033 0.000 1.024 422 V CB -1.016 30.872 31.823 0.108 0.000 0.648 422 V HN 0.541 nan 8.190 nan 0.000 0.447 423 A N -0.120 122.663 122.820 -0.062 0.000 1.883 423 A HA -0.234 4.025 4.320 -0.101 0.000 0.217 423 A C 2.186 179.738 177.584 -0.053 0.000 1.186 423 A CA 2.293 54.279 52.037 -0.085 0.000 0.624 423 A CB -0.665 18.247 19.000 -0.148 0.000 0.822 423 A HN 0.466 nan 8.150 nan 0.000 0.444 424 L N 0.093 121.286 121.223 -0.051 0.000 2.017 424 L HA -0.163 4.116 4.340 -0.101 0.000 0.208 424 L C 2.201 179.067 176.870 -0.006 0.000 1.073 424 L CA 2.520 57.355 54.840 -0.009 0.000 0.745 424 L CB -0.684 41.378 42.059 0.004 0.000 0.894 424 L HN 0.530 nan 8.230 nan 0.000 0.432 425 E N -0.411 119.779 120.200 -0.017 0.000 2.106 425 E HA -0.190 4.099 4.350 -0.101 0.000 0.192 425 E C 2.155 178.734 176.600 -0.035 0.000 0.984 425 E CA 1.022 57.409 56.400 -0.021 0.000 0.806 425 E CB -0.292 29.395 29.700 -0.022 0.000 0.750 425 E HN 0.672 nan 8.360 nan 0.000 0.458 426 A N 0.917 123.712 122.820 -0.043 0.000 1.902 426 A HA -0.194 4.066 4.320 -0.101 0.000 0.217 426 A C 2.442 180.005 177.584 -0.035 0.000 1.181 426 A CA 1.215 53.217 52.037 -0.058 0.000 0.623 426 A CB -0.838 18.128 19.000 -0.057 0.000 0.818 426 A HN 0.347 nan 8.150 nan 0.000 0.443 427 C N -1.123 118.167 119.300 -0.016 0.000 2.446 427 C HA -0.060 4.340 4.460 -0.101 0.000 0.277 427 C C 3.044 178.039 174.990 0.009 0.000 1.275 427 C CA 1.490 60.511 59.018 0.005 0.000 1.727 427 C CB -1.469 26.287 27.740 0.026 0.000 2.010 427 C HN 0.651 nan 8.230 nan 0.000 0.486 428 T N 0.169 114.727 114.554 0.007 0.000 2.708 428 T HA -0.253 4.036 4.350 -0.101 0.000 0.266 428 T C 1.862 176.561 174.700 -0.001 0.000 1.037 428 T CA 1.701 63.807 62.100 0.011 0.000 1.146 428 T CB -0.394 68.481 68.868 0.013 0.000 0.865 428 T HN 0.665 nan 8.240 nan 0.000 0.435 429 Q N 0.655 120.445 119.800 -0.017 0.000 2.061 429 Q HA -0.134 4.145 4.340 -0.101 0.000 0.204 429 Q C 2.509 178.494 176.000 -0.024 0.000 0.984 429 Q CA 1.599 57.385 55.803 -0.029 0.000 0.846 429 Q CB -0.322 28.383 28.738 -0.055 0.000 0.902 429 Q HN 0.534 nan 8.270 nan 0.000 0.421 430 A N 1.379 124.186 122.820 -0.022 0.000 1.883 430 A HA -0.239 4.021 4.320 -0.101 0.000 0.217 430 A C 2.153 179.735 177.584 -0.003 0.000 1.186 430 A CA 1.623 53.651 52.037 -0.014 0.000 0.624 430 A CB -0.784 18.211 19.000 -0.009 0.000 0.822 430 A HN 0.450 nan 8.150 nan 0.000 0.444 431 R N 0.126 120.629 120.500 0.005 0.000 2.083 431 R HA -0.179 4.101 4.340 -0.101 0.000 0.237 431 R C 1.904 178.208 176.300 0.007 0.000 1.137 431 R CA 2.004 58.111 56.100 0.011 0.000 0.951 431 R CB -0.597 29.715 30.300 0.019 0.000 0.851 431 R HN 0.749 nan 8.270 nan 0.000 0.434 432 N N 0.068 118.770 118.700 0.004 0.000 2.205 432 N HA -0.166 4.513 4.740 -0.101 0.000 0.186 432 N C 1.185 176.694 175.510 -0.002 0.000 1.015 432 N CA 1.176 54.227 53.050 0.002 0.000 0.862 432 N CB -0.032 38.455 38.487 0.000 0.000 0.986 432 N HN 0.444 nan 8.380 nan 0.000 0.429 433 E N -0.407 119.789 120.200 -0.007 0.000 2.482 433 E HA 0.014 4.303 4.350 -0.101 0.000 0.196 433 E C 1.023 177.621 176.600 -0.004 0.000 1.047 433 E CA 0.256 56.650 56.400 -0.009 0.000 0.869 433 E CB 0.279 29.970 29.700 -0.016 0.000 0.836 433 E HN 0.494 nan 8.360 nan 0.000 0.520 434 G N 1.452 110.252 108.800 -0.000 0.000 2.192 434 G HA2 -0.212 3.687 3.960 -0.101 0.000 0.193 434 G HA3 -0.212 3.687 3.960 -0.101 0.000 0.193 434 G C 0.128 175.030 174.900 0.004 0.000 0.999 434 G CA -0.566 44.535 45.100 0.002 0.000 0.659 434 G HN 0.039 nan 8.290 nan 0.000 0.503 435 R N 0.802 121.305 120.500 0.004 0.000 2.543 435 R HA 0.318 4.598 4.340 -0.101 0.000 0.277 435 R C -0.776 175.531 176.300 0.013 0.000 1.074 435 R CA -0.346 55.759 56.100 0.008 0.000 1.076 435 R CB 0.718 31.023 30.300 0.007 0.000 0.993 435 R HN 0.197 nan 8.270 nan 0.000 0.459 436 D N 3.661 124.070 120.400 0.015 0.000 2.365 436 D HA 0.048 4.628 4.640 -0.101 0.000 0.237 436 D C 1.042 177.357 176.300 0.025 0.000 1.190 436 D CA -0.133 53.878 54.000 0.018 0.000 0.867 436 D CB 0.738 41.547 40.800 0.015 0.000 1.050 436 D HN 0.431 nan 8.370 nan 0.000 0.491 437 L N 3.081 124.321 121.223 0.028 0.000 2.201 437 L HA -0.097 4.183 4.340 -0.101 0.000 0.212 437 L C 2.318 179.215 176.870 0.045 0.000 1.105 437 L CA 0.928 55.791 54.840 0.039 0.000 0.775 437 L CB -0.208 41.877 42.059 0.044 0.000 0.913 437 L HN 0.441 nan 8.230 nan 0.000 0.440 438 A N 0.063 122.904 122.820 0.034 0.000 2.015 438 A HA -0.137 4.122 4.320 -0.101 0.000 0.219 438 A C 2.345 179.950 177.584 0.035 0.000 1.163 438 A CA 1.291 53.348 52.037 0.033 0.000 0.646 438 A CB -0.230 18.781 19.000 0.019 0.000 0.806 438 A HN 0.374 nan 8.150 nan 0.000 0.448 439 R N -1.330 119.189 120.500 0.032 0.000 2.250 439 R HA 0.142 4.422 4.340 -0.101 0.000 0.194 439 R C 0.801 177.124 176.300 0.038 0.000 0.927 439 R CA 0.701 56.819 56.100 0.031 0.000 1.052 439 R CB 0.268 30.581 30.300 0.023 0.000 1.055 439 R HN 0.519 nan 8.270 nan 0.000 0.537 440 E N -0.208 120.017 120.200 0.041 0.000 2.538 440 E HA 0.119 4.408 4.350 -0.101 0.000 0.207 440 E C 1.307 177.943 176.600 0.061 0.000 1.002 440 E CA -0.055 56.372 56.400 0.045 0.000 0.952 440 E CB 1.131 30.851 29.700 0.033 0.000 1.031 440 E HN 0.321 nan 8.360 nan 0.000 0.476 441 G N 1.427 110.271 108.800 0.073 0.000 2.446 441 G HA2 -0.272 3.627 3.960 -0.101 0.000 0.217 441 G HA3 -0.272 3.627 3.960 -0.101 0.000 0.217 441 G C 1.498 176.476 174.900 0.131 0.000 1.168 441 G CA 0.877 46.032 45.100 0.093 0.000 0.771 441 G HN 0.379 nan 8.290 nan 0.000 0.551 442 G N 0.872 109.770 108.800 0.163 0.000 2.440 442 G HA2 -0.212 3.688 3.960 -0.101 0.000 0.218 442 G HA3 -0.212 3.688 3.960 -0.101 0.000 0.218 442 G C 1.478 176.503 174.900 0.208 0.000 1.154 442 G CA 1.383 46.634 45.100 0.251 0.000 0.767 442 G HN 0.353 nan 8.290 nan 0.000 0.552 443 D N 0.260 120.736 120.400 0.125 0.000 2.117 443 D HA -0.092 4.488 4.640 -0.101 0.000 0.197 443 D C 2.790 179.130 176.300 0.066 0.000 0.987 443 D CA 0.840 54.895 54.000 0.091 0.000 0.829 443 D CB -0.526 40.310 40.800 0.061 0.000 0.961 443 D HN 0.218 nan 8.370 nan 0.000 0.460 444 V N 1.678 121.623 119.914 0.052 0.000 2.295 444 V HA -0.220 3.840 4.120 -0.101 0.000 0.246 444 V C 2.489 178.580 176.094 -0.005 0.000 1.049 444 V CA 1.050 63.362 62.300 0.019 0.000 1.024 444 V CB -0.249 31.584 31.823 0.016 0.000 0.648 444 V HN 0.170 nan 8.190 nan 0.000 0.447 445 I N -0.183 120.379 120.570 -0.013 0.000 2.252 445 I HA -0.169 3.940 4.170 -0.101 0.000 0.245 445 I C 2.644 178.670 176.117 -0.152 0.000 1.102 445 I CA 1.558 62.768 61.300 -0.150 0.000 1.385 445 I CB -1.225 36.590 38.000 -0.307 0.000 1.064 445 I HN 0.311 nan 8.210 nan 0.000 0.414 446 R N 0.332 120.837 120.500 0.008 0.000 2.091 446 R HA -0.127 4.153 4.340 -0.101 0.000 0.238 446 R C 2.501 178.828 176.300 0.046 0.000 1.136 446 R CA 1.729 57.875 56.100 0.077 0.000 0.959 446 R CB -0.258 30.149 30.300 0.178 0.000 0.856 446 R HN 0.285 nan 8.270 nan 0.000 0.437 447 S N 0.570 116.295 115.700 0.040 0.000 2.368 447 S HA -0.143 4.266 4.470 -0.101 0.000 0.225 447 S C 2.040 176.680 174.600 0.066 0.000 1.030 447 S CA 1.276 59.503 58.200 0.046 0.000 0.999 447 S CB -0.146 63.068 63.200 0.023 0.000 0.844 447 S HN 0.486 nan 8.310 nan 0.000 0.459 448 A N 0.566 123.406 122.820 0.032 0.000 1.930 448 A HA -0.115 4.144 4.320 -0.101 0.000 0.217 448 A C 2.369 180.012 177.584 0.099 0.000 1.175 448 A CA 1.410 53.497 52.037 0.083 0.000 0.627 448 A CB -1.197 17.809 19.000 0.011 0.000 0.815 448 A HN 0.638 nan 8.150 nan 0.000 0.443 449 c N -0.354 118.239 118.600 -0.012 0.000 2.425 449 c HA -0.076 4.433 4.570 -0.101 0.000 0.277 449 c C 2.588 176.691 174.090 0.022 0.000 1.280 449 c CA 1.199 57.503 56.329 -0.041 0.000 1.744 449 c CB -1.096 41.356 42.510 -0.097 0.000 1.989 449 c HN 0.596 nan 8.230 nan 0.000 0.491 450 K N -0.834 119.607 120.400 0.068 0.000 2.211 450 K HA -0.175 4.085 4.320 -0.101 0.000 0.203 450 K C 1.821 178.489 176.600 0.114 0.000 1.050 450 K CA 1.514 57.850 56.287 0.082 0.000 0.945 450 K CB -0.154 32.401 32.500 0.092 0.000 0.732 450 K HN 0.698 nan 8.250 nan 0.000 0.451 451 W N 1.454 122.744 121.300 -0.017 0.000 2.480 451 W HA 0.051 4.650 4.660 -0.102 0.000 0.299 451 W C 0.710 177.225 176.519 -0.006 0.000 1.187 451 W CA 0.671 58.010 57.345 -0.010 0.000 1.347 451 W CB 0.053 29.503 29.460 -0.017 0.000 1.121 451 W HN -0.248 nan 8.180 nan 0.000 0.533 452 S N 1.997 117.606 115.700 -0.151 0.000 2.422 452 S HA 0.251 4.660 4.470 -0.101 0.000 0.308 452 S C -1.050 173.436 174.600 -0.191 0.000 1.097 452 S CA -1.582 56.402 58.200 -0.360 0.000 1.099 452 S CB 1.298 64.456 63.200 -0.070 0.000 0.976 452 S HN -0.014 nan 8.310 nan 0.000 0.471 453 P HA -0.106 nan 4.420 nan 0.000 0.215 453 P C 0.800 178.030 177.300 -0.117 0.000 1.153 453 P CA 1.251 64.349 63.100 -0.003 0.000 0.853 453 P CB 0.204 32.009 31.700 0.175 0.000 0.788 454 E N -0.320 119.823 120.200 -0.095 0.000 2.072 454 E HA -0.127 4.162 4.350 -0.101 0.000 0.191 454 E C 2.017 178.510 176.600 -0.178 0.000 0.985 454 E CA 0.670 56.933 56.400 -0.229 0.000 0.801 454 E CB -1.211 28.430 29.700 -0.099 0.000 0.750 454 E HN 0.108 nan 8.360 nan 0.000 0.452 455 L N 0.553 121.697 121.223 -0.131 0.000 2.046 455 L HA -0.049 4.230 4.340 -0.101 0.000 0.208 455 L C 2.047 178.811 176.870 -0.177 0.000 1.077 455 L CA 2.018 56.785 54.840 -0.121 0.000 0.747 455 L CB -0.933 41.075 42.059 -0.084 0.000 0.896 455 L HN 0.114 nan 8.230 nan 0.000 0.432 456 A N -0.377 122.339 122.820 -0.173 0.000 1.908 456 A HA -0.177 4.082 4.320 -0.101 0.000 0.218 456 A C 2.464 179.898 177.584 -0.250 0.000 1.181 456 A CA 2.026 53.966 52.037 -0.162 0.000 0.627 456 A CB -1.192 17.748 19.000 -0.100 0.000 0.818 456 A HN 0.592 nan 8.150 nan 0.000 0.445 457 A N -0.311 122.244 122.820 -0.442 0.000 1.902 457 A HA 0.169 4.428 4.320 -0.101 0.000 0.217 457 A C 2.497 179.665 177.584 -0.694 0.000 1.181 457 A CA 2.085 53.719 52.037 -0.671 0.000 0.623 457 A CB -0.951 17.260 19.000 -1.314 0.000 0.818 457 A HN 1.063 nan 8.150 nan 0.000 0.443 458 A N -0.853 121.626 122.820 -0.569 0.000 1.898 458 A HA -0.133 4.127 4.320 -0.101 0.000 0.216 458 A C 2.298 179.784 177.584 -0.163 0.000 1.181 458 A CA 1.575 53.376 52.037 -0.393 0.000 0.620 458 A CB -1.302 17.726 19.000 0.046 0.000 0.819 458 A HN 0.615 nan 8.150 nan 0.000 0.442 459 c N -0.674 117.843 118.600 -0.138 0.000 2.398 459 c HA -0.115 4.394 4.570 -0.101 0.000 0.276 459 c C 2.699 176.951 174.090 0.270 0.000 1.222 459 c CA 1.291 57.640 56.329 0.035 0.000 1.746 459 c CB -1.042 41.403 42.510 -0.108 0.000 2.039 459 c HN 0.666 nan 8.230 nan 0.000 0.470 460 E N 0.896 121.094 120.200 -0.003 0.000 2.047 460 E HA -0.131 4.158 4.350 -0.101 0.000 0.191 460 E C 2.243 178.753 176.600 -0.148 0.000 0.987 460 E CA 1.239 57.611 56.400 -0.045 0.000 0.799 460 E CB -0.258 29.373 29.700 -0.115 0.000 0.752 460 E HN 0.463 nan 8.360 nan 0.000 0.449 461 V N -0.127 119.564 119.914 -0.372 0.000 2.427 461 V HA -0.188 3.871 4.120 -0.101 0.000 0.248 461 V C 1.605 177.413 176.094 -0.477 0.000 1.051 461 V CA 1.390 63.338 62.300 -0.586 0.000 1.048 461 V CB -0.367 30.794 31.823 -1.103 0.000 0.666 461 V HN 0.357 nan 8.190 nan 0.000 0.456 462 W N -0.281 120.950 121.300 -0.115 0.000 2.991 462 W HA 0.336 4.936 4.660 -0.099 0.000 0.391 462 W C 1.858 178.234 176.519 -0.240 0.000 1.054 462 W CA -0.890 56.288 57.345 -0.279 0.000 1.856 462 W CB -0.279 28.801 29.460 -0.634 0.000 1.132 462 W HN 0.270 nan 8.180 nan 0.000 0.601 463 K N 1.240 121.670 120.400 0.050 0.000 2.074 463 K HA -0.203 4.056 4.320 -0.101 0.000 0.209 463 K C 1.118 177.501 176.600 -0.361 0.000 1.048 463 K CA 1.608 57.726 56.287 -0.281 0.000 0.926 463 K CB 0.267 32.665 32.500 -0.170 0.000 0.713 463 K HN -0.151 nan 8.250 nan 0.000 0.444 464 E N 0.431 120.522 120.200 -0.182 0.000 2.444 464 E HA 0.060 4.350 4.350 -0.101 0.000 0.191 464 E C -0.374 176.162 176.600 -0.106 0.000 1.041 464 E CA 0.001 56.304 56.400 -0.161 0.000 0.883 464 E CB 0.446 30.071 29.700 -0.126 0.000 1.024 464 E HN 0.230 nan 8.360 nan 0.000 0.470 465 I N 1.882 122.425 120.570 -0.045 0.000 2.312 465 I HA 0.200 4.309 4.170 -0.101 0.000 0.291 465 I C 0.194 176.335 176.117 0.040 0.000 1.031 465 I CA -0.291 61.003 61.300 -0.011 0.000 1.293 465 I CB 0.371 38.423 38.000 0.086 0.000 1.403 465 I HN -0.261 nan 8.210 nan 0.000 0.484 466 K N 5.550 125.840 120.400 -0.184 0.000 2.444 466 K HA 0.650 4.909 4.320 -0.101 0.000 0.252 466 K C -1.281 175.080 176.600 -0.399 0.000 0.993 466 K CA -0.375 55.847 56.287 -0.108 0.000 0.847 466 K CB 2.140 34.619 32.500 -0.036 0.000 1.340 466 K HN 0.157 nan 8.250 nan 0.000 0.446 467 F N 1.272 121.315 119.950 0.156 0.000 2.552 467 F HA 0.332 4.800 4.527 -0.098 0.000 0.369 467 F C -0.632 175.234 175.800 0.109 0.000 1.112 467 F CA -0.450 57.654 58.000 0.172 0.000 1.129 467 F CB 1.491 40.624 39.000 0.222 0.000 1.360 467 F HN 0.290 nan 8.300 nan 0.000 0.473 468 E N 3.606 123.799 120.200 -0.012 0.000 2.267 468 E HA 0.504 4.794 4.350 -0.101 0.000 0.248 468 E C -1.281 175.132 176.600 -0.312 0.000 0.899 468 E CA -0.415 55.947 56.400 -0.063 0.000 0.764 468 E CB 1.696 31.345 29.700 -0.086 0.000 1.227 468 E HN 0.300 nan 8.360 nan 0.000 0.421 469 F N 0.388 120.388 119.950 0.083 0.000 2.620 469 F HA 0.220 4.689 4.527 -0.098 0.000 0.320 469 F C 0.279 176.111 175.800 0.053 0.000 1.069 469 F CA -1.196 56.843 58.000 0.066 0.000 0.953 469 F CB 1.380 40.424 39.000 0.075 0.000 1.322 469 F HN 0.231 nan 8.300 nan 0.000 0.479 470 D N 0.856 121.408 120.400 0.252 0.000 2.493 470 D HA 0.111 4.690 4.640 -0.101 0.000 0.240 470 D C -0.479 175.909 176.300 0.146 0.000 1.142 470 D CA 0.560 54.653 54.000 0.155 0.000 0.872 470 D CB 0.752 41.625 40.800 0.122 0.000 1.173 470 D HN 0.406 nan 8.370 nan 0.000 0.467 471 T N 5.524 120.144 114.554 0.110 0.000 2.817 471 T HA 0.147 4.436 4.350 -0.101 0.000 0.293 471 T C 1.381 176.128 174.700 0.079 0.000 0.964 471 T CA -0.779 61.379 62.100 0.096 0.000 1.085 471 T CB 0.873 69.795 68.868 0.091 0.000 0.921 471 T HN 0.281 nan 8.240 nan 0.000 0.502 472 I N 1.581 122.192 120.570 0.068 0.000 2.296 472 I HA 0.024 4.133 4.170 -0.101 0.000 0.242 472 I C 1.412 177.575 176.117 0.076 0.000 1.087 472 I CA 0.874 62.209 61.300 0.060 0.000 1.393 472 I CB -0.688 37.335 38.000 0.038 0.000 1.093 472 I HN 0.577 nan 8.210 nan 0.000 0.421 473 D N 3.039 123.492 120.400 0.088 0.000 2.600 473 D HA 0.065 4.644 4.640 -0.101 0.000 0.226 473 D C -0.037 176.357 176.300 0.155 0.000 1.119 473 D CA 0.150 54.227 54.000 0.128 0.000 1.051 473 D CB -0.246 40.630 40.800 0.126 0.000 1.106 473 D HN 0.117 nan 8.370 nan 0.000 0.491 474 K N 1.805 122.281 120.400 0.127 0.000 2.118 474 K HA 0.347 4.606 4.320 -0.101 0.000 0.267 474 K C 0.604 177.276 176.600 0.119 0.000 0.991 474 K CA -0.889 55.465 56.287 0.111 0.000 0.916 474 K CB 1.740 34.288 32.500 0.079 0.000 1.041 474 K HN 0.241 nan 8.250 nan 0.000 0.455 475 L N 0.000 121.281 121.223 0.097 0.000 2.949 475 L HA 0.000 4.279 4.340 -0.101 0.000 0.249 475 L CA 0.000 54.889 54.840 0.082 0.000 0.813 475 L CB 0.000 42.079 42.059 0.034 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502