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 2ojg_1_A DATA FIRST_RESID 17 DATA SEQUENCE FDVGPRYTNL SYIGEGAYGM VCSAYDNVNK VRVAIKKISP FEHQTYCQRT DATA SEQUENCE LREIKILLRF RHENIIGIND IIRAPTIEQM KDVYIVQDLM ETDLYKLLKT DATA SEQUENCE QHLSNDHICY FLYQILRGLK YIHSANVLHR DLKPSNLLLN TTCDLKICDF DATA SEQUENCE GLARVADPDH DHTGFLTEYV ATRWYRAPEI MLNSKGYTKS IDIWSVGCIL DATA SEQUENCE AEMLSNRPIF PGKHYLDQLN HILGILGSPS QEDLNCIINL KARNYLLSLP DATA SEQUENCE HKNKVPWNRL FPNADSKALD LLDKMLTFNP HKRIEVEQAL AHPYLEQYYD DATA SEQUENCE PSDEPIAEAP FKFXXELDDL PKEKLKELIF EETARFQPG 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 17 F HA 0.000 nan 4.527 nan 0.000 0.279 17 F C 0.000 175.781 175.800 -0.032 0.000 0.967 17 F CA 0.000 58.081 58.000 0.135 0.000 1.383 17 F CB 0.000 39.063 39.000 0.106 0.000 1.145 18 D N 1.587 121.975 120.400 -0.020 0.000 2.344 18 D HA 0.199 4.838 4.640 -0.001 0.000 0.253 18 D C 0.858 176.907 176.300 -0.420 0.000 1.255 18 D CA -0.034 53.900 54.000 -0.109 0.000 0.894 18 D CB 1.318 42.106 40.800 -0.019 0.000 1.067 18 D HN 0.243 nan 8.370 nan 0.000 0.492 19 V N -0.016 119.716 119.914 -0.302 0.000 3.376 19 V HA 0.530 4.649 4.120 -0.001 0.000 0.313 19 V C 0.987 177.049 176.094 -0.054 0.000 1.393 19 V CA 0.261 62.351 62.300 -0.351 0.000 1.125 19 V CB -0.734 30.954 31.823 -0.225 0.000 1.037 19 V HN 0.914 nan 8.190 nan 0.000 0.440 20 G N 1.305 110.083 108.800 -0.036 0.000 2.725 20 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.220 20 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.220 20 G C -1.300 173.625 174.900 0.041 0.000 1.357 20 G CA -0.117 44.994 45.100 0.017 0.000 0.866 20 G HN 0.360 nan 8.290 nan 0.000 0.548 21 P HA -0.001 nan 4.420 nan 0.000 0.216 21 P C 1.893 179.182 177.300 -0.019 0.000 1.153 21 P CA 1.530 64.636 63.100 0.009 0.000 0.848 21 P CB -0.048 31.650 31.700 -0.003 0.000 0.787 22 R N -1.223 119.228 120.500 -0.081 0.000 2.105 22 R HA -0.116 4.223 4.340 -0.001 0.000 0.239 22 R C 0.028 176.057 176.300 -0.453 0.000 1.135 22 R CA 1.227 57.135 56.100 -0.320 0.000 0.967 22 R CB -0.351 29.641 30.300 -0.514 0.000 0.861 22 R HN 0.180 nan 8.270 nan 0.000 0.442 23 Y N 0.007 120.321 120.300 0.023 0.000 2.328 23 Y HA 0.340 4.889 4.550 -0.002 0.000 0.336 23 Y C -0.038 175.910 175.900 0.080 0.000 0.960 23 Y CA -0.770 57.360 58.100 0.050 0.000 1.134 23 Y CB 2.019 40.491 38.460 0.020 0.000 1.166 23 Y HN -0.007 nan 8.280 nan 0.000 0.464 24 T N -1.375 113.328 114.554 0.249 0.000 2.864 24 T HA 0.456 4.805 4.350 -0.001 0.000 0.289 24 T C -0.393 174.412 174.700 0.176 0.000 1.082 24 T CA -1.143 61.063 62.100 0.176 0.000 1.009 24 T CB 1.526 70.464 68.868 0.117 0.000 1.234 24 T HN 0.522 nan 8.240 nan 0.000 0.526 25 N N 0.039 118.801 118.700 0.102 0.000 2.815 25 N HA -0.110 4.629 4.740 -0.001 0.000 0.248 25 N C -0.420 175.137 175.510 0.079 0.000 1.110 25 N CA 0.318 53.411 53.050 0.073 0.000 0.699 25 N CB -1.914 36.614 38.487 0.068 0.000 1.040 25 N HN 0.769 nan 8.380 nan 0.000 0.555 26 L N -0.095 121.169 121.223 0.068 0.000 2.525 26 L HA 0.135 4.474 4.340 -0.001 0.000 0.278 26 L C 1.002 177.861 176.870 -0.018 0.000 1.218 26 L CA 0.646 55.502 54.840 0.026 0.000 0.878 26 L CB 0.512 42.550 42.059 -0.035 0.000 1.127 26 L HN 0.207 nan 8.230 nan 0.000 0.492 27 S N 2.388 118.079 115.700 -0.016 0.000 2.672 27 S HA 0.304 4.773 4.470 -0.001 0.000 0.291 27 S C -0.741 173.865 174.600 0.009 0.000 1.145 27 S CA -0.656 57.547 58.200 0.004 0.000 1.013 27 S CB 0.627 63.845 63.200 0.031 0.000 1.017 27 S HN 0.389 nan 8.310 nan 0.000 0.487 28 Y N 5.302 125.541 120.300 -0.100 0.000 2.702 28 Y HA 0.204 4.753 4.550 -0.002 0.000 0.336 28 Y C 0.774 176.663 175.900 -0.018 0.000 1.235 28 Y CA 0.977 59.029 58.100 -0.081 0.000 1.492 28 Y CB 0.314 38.728 38.460 -0.077 0.000 1.308 28 Y HN 0.737 nan 8.280 nan 0.000 0.589 29 I N 2.607 122.781 120.570 -0.661 0.000 4.228 29 I HA 0.353 4.522 4.170 -0.001 0.000 0.298 29 I C 0.756 176.546 176.117 -0.545 0.000 1.206 29 I CA 0.358 61.416 61.300 -0.403 0.000 1.322 29 I CB 0.940 38.820 38.000 -0.201 0.000 1.411 29 I HN 0.721 nan 8.210 nan 0.000 0.454 30 G N 1.025 109.308 108.800 -0.862 0.000 2.579 30 G HA2 0.436 4.395 3.960 -0.001 0.000 0.292 30 G HA3 0.436 4.395 3.960 -0.001 0.000 0.292 30 G C -1.946 172.843 174.900 -0.186 0.000 1.484 30 G CA -0.321 44.546 45.100 -0.388 0.000 0.813 30 G HN -0.003 nan 8.290 nan 0.000 0.515 31 E N -0.858 119.391 120.200 0.083 0.000 2.393 31 E HA 0.813 5.162 4.350 -0.001 0.000 0.265 31 E C 0.094 176.564 176.600 -0.215 0.000 0.941 31 E CA -0.310 56.091 56.400 0.000 0.000 0.801 31 E CB 2.519 32.308 29.700 0.148 0.000 1.313 31 E HN 1.396 nan 8.360 nan 0.000 0.435 32 G N -0.420 108.014 108.800 -0.612 0.000 2.317 32 G HA2 0.354 4.313 3.960 -0.001 0.000 0.293 32 G HA3 0.354 4.313 3.960 -0.001 0.000 0.293 32 G C -0.103 174.410 174.900 -0.645 0.000 1.287 32 G CA -0.012 44.699 45.100 -0.648 0.000 0.850 32 G HN 0.563 nan 8.290 nan 0.000 0.515 33 A N -0.925 121.694 122.820 -0.334 0.000 1.972 33 A HA 0.116 4.436 4.320 -0.001 0.000 0.219 33 A C 2.039 179.550 177.584 -0.121 0.000 1.169 33 A CA 2.442 54.403 52.037 -0.127 0.000 0.635 33 A CB -1.024 18.004 19.000 0.046 0.000 0.810 33 A HN 1.473 nan 8.150 nan 0.000 0.446 34 Y N -1.778 118.524 120.300 0.004 0.000 2.569 34 Y HA 0.340 4.889 4.550 -0.002 0.000 0.293 34 Y C 1.117 176.988 175.900 -0.047 0.000 1.144 34 Y CA -0.215 57.876 58.100 -0.015 0.000 1.321 34 Y CB -0.935 37.506 38.460 -0.032 0.000 0.982 34 Y HN 0.608 nan 8.280 nan 0.000 0.558 35 G N 0.952 109.501 108.800 -0.417 0.000 2.342 35 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.220 35 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.220 35 G C -0.948 173.778 174.900 -0.291 0.000 1.243 35 G CA -0.586 44.365 45.100 -0.247 0.000 1.083 35 G HN 0.638 nan 8.290 nan 0.000 0.500 36 M N -1.035 118.565 119.600 -0.001 0.000 2.465 36 M HA 0.844 5.323 4.480 -0.001 0.000 0.316 36 M C -0.864 175.576 176.300 0.233 0.000 1.121 36 M CA -1.145 54.228 55.300 0.122 0.000 0.934 36 M CB 2.469 35.205 32.600 0.227 0.000 1.692 36 M HN 0.596 nan 8.290 nan 0.000 0.444 37 V N 2.225 122.232 119.914 0.154 0.000 2.459 37 V HA 0.564 4.683 4.120 -0.001 0.000 0.295 37 V C -0.598 175.496 176.094 0.000 0.000 1.029 37 V CA -0.407 61.964 62.300 0.118 0.000 0.874 37 V CB 1.600 33.455 31.823 0.054 0.000 0.985 37 V HN 1.083 nan 8.190 nan 0.000 0.438 38 C N 2.804 122.183 119.300 0.130 0.000 2.634 38 C HA 0.649 5.108 4.460 -0.001 0.000 0.313 38 C C 0.760 175.780 174.990 0.050 0.000 1.198 38 C CA -0.532 58.497 59.018 0.017 0.000 1.605 38 C CB 1.878 29.554 27.740 -0.107 0.000 2.196 38 C HN 0.904 nan 8.230 nan 0.000 0.486 39 S N 1.124 116.833 115.700 0.015 0.000 2.593 39 S HA 0.740 5.209 4.470 -0.001 0.000 0.269 39 S C -0.234 174.417 174.600 0.084 0.000 1.334 39 S CA 0.247 58.474 58.200 0.045 0.000 1.015 39 S CB 0.567 63.789 63.200 0.038 0.000 0.912 39 S HN 1.361 nan 8.310 nan 0.000 0.541 40 A N 2.219 125.110 122.820 0.118 0.000 2.599 40 A HA 0.495 4.814 4.320 -0.001 0.000 0.294 40 A C -1.941 175.784 177.584 0.235 0.000 1.055 40 A CA -0.641 51.506 52.037 0.184 0.000 0.683 40 A CB 0.485 19.606 19.000 0.201 0.000 1.278 40 A HN 0.887 nan 8.150 nan 0.000 0.412 41 Y N 1.542 121.924 120.300 0.135 0.000 2.327 41 Y HA 0.495 5.044 4.550 -0.001 0.000 0.336 41 Y C -0.128 175.831 175.900 0.099 0.000 1.035 41 Y CA -0.112 58.047 58.100 0.099 0.000 1.165 41 Y CB 1.032 39.522 38.460 0.050 0.000 1.181 41 Y HN 0.682 nan 8.280 nan 0.000 0.494 42 D N 5.180 125.324 120.400 -0.426 0.000 2.380 42 D HA 0.091 4.730 4.640 -0.001 0.000 0.230 42 D C 0.386 176.327 176.300 -0.599 0.000 1.154 42 D CA 0.000 53.735 54.000 -0.442 0.000 0.859 42 D CB 0.513 41.176 40.800 -0.228 0.000 1.045 42 D HN 0.676 nan 8.370 nan 0.000 0.495 43 N N 2.852 121.362 118.700 -0.316 0.000 2.205 43 N HA -0.127 4.612 4.740 -0.001 0.000 0.186 43 N C 1.710 177.150 175.510 -0.115 0.000 1.015 43 N CA 0.750 53.763 53.050 -0.061 0.000 0.862 43 N CB 0.140 38.635 38.487 0.012 0.000 0.986 43 N HN 0.301 nan 8.380 nan 0.000 0.429 44 V N 1.624 121.426 119.914 -0.186 0.000 2.453 44 V HA -0.088 4.031 4.120 -0.001 0.000 0.247 44 V C 1.432 177.462 176.094 -0.106 0.000 1.048 44 V CA 1.302 63.529 62.300 -0.122 0.000 1.049 44 V CB -0.255 31.494 31.823 -0.123 0.000 0.672 44 V HN 0.315 nan 8.190 nan 0.000 0.457 45 N N -0.774 117.833 118.700 -0.154 0.000 2.236 45 N HA 0.096 4.835 4.740 -0.001 0.000 0.196 45 N C 0.915 176.333 175.510 -0.154 0.000 1.114 45 N CA 0.060 53.038 53.050 -0.120 0.000 0.859 45 N CB 0.447 38.876 38.487 -0.097 0.000 0.982 45 N HN 0.430 nan 8.380 nan 0.000 0.493 46 K N -0.590 119.650 120.400 -0.267 0.000 3.548 46 K HA -0.169 4.150 4.320 -0.001 0.000 0.310 46 K C 0.217 176.584 176.600 -0.389 0.000 1.282 46 K CA 0.974 57.085 56.287 -0.292 0.000 1.008 46 K CB -1.704 30.813 32.500 0.030 0.000 1.265 46 K HN 0.205 nan 8.250 nan 0.000 0.430 47 V N -0.486 119.240 119.914 -0.313 0.000 2.686 47 V HA 0.422 4.542 4.120 -0.001 0.000 0.295 47 V C 0.384 176.342 176.094 -0.227 0.000 1.057 47 V CA -0.744 61.449 62.300 -0.178 0.000 1.012 47 V CB 1.645 33.419 31.823 -0.083 0.000 1.006 47 V HN 0.227 nan 8.190 nan 0.000 0.477 48 R N 2.405 122.866 120.500 -0.065 0.000 2.410 48 R HA 0.697 5.036 4.340 -0.001 0.000 0.288 48 R C -0.292 176.023 176.300 0.025 0.000 1.051 48 R CA -0.050 56.060 56.100 0.017 0.000 1.021 48 R CB 1.456 31.821 30.300 0.109 0.000 1.032 48 R HN 1.029 nan 8.270 nan 0.000 0.481 49 V N 0.010 119.956 119.914 0.054 0.000 3.145 49 V HA 0.940 5.059 4.120 -0.001 0.000 0.311 49 V C -0.926 175.184 176.094 0.026 0.000 1.238 49 V CA -0.985 61.337 62.300 0.038 0.000 1.066 49 V CB 1.639 33.494 31.823 0.054 0.000 1.144 49 V HN 0.846 nan 8.190 nan 0.000 0.465 50 A N 0.811 123.628 122.820 -0.005 0.000 2.342 50 A HA 0.915 5.234 4.320 -0.001 0.000 0.323 50 A C -0.758 176.804 177.584 -0.036 0.000 1.125 50 A CA -0.695 51.336 52.037 -0.010 0.000 0.785 50 A CB 0.813 19.800 19.000 -0.021 0.000 1.221 50 A HN 0.857 nan 8.150 nan 0.000 0.463 51 I N 1.903 122.478 120.570 0.010 0.000 2.466 51 I HA 0.368 4.537 4.170 -0.001 0.000 0.289 51 I C -0.150 176.018 176.117 0.084 0.000 1.026 51 I CA -0.538 60.762 61.300 -0.001 0.000 1.078 51 I CB 2.124 40.125 38.000 0.001 0.000 1.249 51 I HN 0.661 nan 8.210 nan 0.000 0.429 52 K N 7.231 127.643 120.400 0.020 0.000 2.265 52 K HA 0.353 4.672 4.320 -0.001 0.000 0.267 52 K C -0.800 175.765 176.600 -0.059 0.000 0.994 52 K CA -0.661 55.649 56.287 0.039 0.000 0.860 52 K CB 1.508 34.023 32.500 0.024 0.000 1.099 52 K HN 0.529 nan 8.250 nan 0.000 0.448 53 K N 7.154 127.492 120.400 -0.104 0.000 2.211 53 K HA 0.257 4.576 4.320 -0.001 0.000 0.275 53 K C -0.443 175.975 176.600 -0.302 0.000 1.024 53 K CA -0.570 55.481 56.287 -0.393 0.000 0.887 53 K CB 0.488 32.705 32.500 -0.471 0.000 1.084 53 K HN 0.707 nan 8.250 nan 0.000 0.463 54 I N 0.550 120.887 120.570 -0.389 0.000 2.545 54 I HA 0.348 4.518 4.170 -0.001 0.000 0.292 54 I C -0.828 175.079 176.117 -0.350 0.000 1.040 54 I CA -0.672 60.449 61.300 -0.299 0.000 1.068 54 I CB 2.347 40.201 38.000 -0.243 0.000 1.251 54 I HN 0.300 nan 8.210 nan 0.000 0.424 55 S N 6.732 122.244 115.700 -0.314 0.000 2.217 55 S HA 0.361 4.830 4.470 -0.001 0.000 0.168 55 S C -1.666 172.707 174.600 -0.378 0.000 1.526 55 S CA -0.857 57.169 58.200 -0.291 0.000 1.150 55 S CB 0.430 63.525 63.200 -0.174 0.000 1.158 55 S HN 0.681 nan 8.310 nan 0.000 0.473 56 P HA 0.068 nan 4.420 nan 0.000 0.227 56 P C 0.546 177.646 177.300 -0.334 0.000 1.161 56 P CA 0.453 63.275 63.100 -0.463 0.000 0.788 56 P CB -0.139 31.239 31.700 -0.538 0.000 0.822 57 F N 0.807 120.751 119.950 -0.009 0.000 2.733 57 F HA 0.105 4.633 4.527 0.001 0.000 0.301 57 F C 2.204 178.013 175.800 0.014 0.000 1.240 57 F CA 0.208 58.214 58.000 0.009 0.000 1.432 57 F CB -0.658 38.340 39.000 -0.004 0.000 1.089 57 F HN 0.051 nan 8.300 nan 0.000 0.533 58 E N -0.293 119.959 120.200 0.086 0.000 2.162 58 E HA -0.002 4.347 4.350 -0.001 0.000 0.193 58 E C 0.223 176.934 176.600 0.184 0.000 0.953 58 E CA 0.237 56.682 56.400 0.074 0.000 0.849 58 E CB 0.392 30.061 29.700 -0.052 0.000 0.810 58 E HN 0.503 nan 8.360 nan 0.000 0.470 59 H N -0.661 118.480 119.070 0.118 0.000 2.851 59 H HA 0.066 4.621 4.556 -0.002 0.000 0.372 59 H C 0.333 175.755 175.328 0.158 0.000 1.158 59 H CA -0.276 55.879 56.048 0.179 0.000 1.159 59 H CB 1.869 31.816 29.762 0.307 0.000 1.757 59 H HN 0.035 nan 8.280 nan 0.000 0.546 60 Q N 1.070 120.790 119.800 -0.133 0.000 2.291 60 Q HA -0.106 4.233 4.340 -0.001 0.000 0.205 60 Q C 1.490 177.371 176.000 -0.198 0.000 0.970 60 Q CA 2.006 57.731 55.803 -0.130 0.000 0.876 60 Q CB -0.131 28.529 28.738 -0.129 0.000 0.935 60 Q HN 0.683 nan 8.270 nan 0.000 0.455 61 T N -2.146 112.178 114.554 -0.383 0.000 2.770 61 T HA -0.157 4.192 4.350 -0.001 0.000 0.263 61 T C 1.414 175.957 174.700 -0.263 0.000 1.039 61 T CA 1.085 62.975 62.100 -0.350 0.000 1.142 61 T CB -0.750 67.830 68.868 -0.480 0.000 0.868 61 T HN 0.390 nan 8.240 nan 0.000 0.435 62 Y N 0.929 121.157 120.300 -0.120 0.000 2.315 62 Y HA -0.017 4.532 4.550 -0.002 0.000 0.288 62 Y C 3.070 178.886 175.900 -0.140 0.000 1.154 62 Y CA 0.222 58.257 58.100 -0.108 0.000 1.229 62 Y CB -0.982 37.422 38.460 -0.092 0.000 0.980 62 Y HN 0.343 nan 8.280 nan 0.000 0.540 63 C N -0.601 118.702 119.300 0.006 0.000 2.450 63 C HA -0.148 4.311 4.460 -0.001 0.000 0.279 63 C C 2.579 177.539 174.990 -0.049 0.000 1.335 63 C CA 0.743 59.733 59.018 -0.045 0.000 1.749 63 C CB -0.874 26.864 27.740 -0.004 0.000 1.963 63 C HN 0.577 nan 8.230 nan 0.000 0.501 64 Q N 0.296 120.053 119.800 -0.070 0.000 2.079 64 Q HA -0.117 4.222 4.340 -0.001 0.000 0.200 64 Q C 2.381 178.331 176.000 -0.083 0.000 0.974 64 Q CA 1.210 56.966 55.803 -0.078 0.000 0.840 64 Q CB -0.168 28.508 28.738 -0.102 0.000 0.898 64 Q HN 0.646 nan 8.270 nan 0.000 0.430 65 R N -0.102 120.343 120.500 -0.091 0.000 2.092 65 R HA -0.068 4.271 4.340 -0.001 0.000 0.231 65 R C 2.323 178.584 176.300 -0.065 0.000 1.119 65 R CA 1.608 57.658 56.100 -0.084 0.000 0.970 65 R CB -0.314 29.941 30.300 -0.076 0.000 0.864 65 R HN 0.186 nan 8.270 nan 0.000 0.440 66 T N 1.751 116.269 114.554 -0.061 0.000 2.746 66 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 66 T C 1.631 176.297 174.700 -0.057 0.000 1.039 66 T CA 0.820 62.878 62.100 -0.069 0.000 1.142 66 T CB -0.072 68.728 68.868 -0.112 0.000 0.866 66 T HN 0.089 nan 8.240 nan 0.000 0.444 67 L N 1.026 122.222 121.223 -0.046 0.000 2.095 67 L HA 0.070 4.409 4.340 -0.001 0.000 0.204 67 L C 2.457 179.298 176.870 -0.049 0.000 1.080 67 L CA 1.569 56.393 54.840 -0.027 0.000 0.759 67 L CB -0.628 41.425 42.059 -0.010 0.000 0.914 67 L HN 0.199 nan 8.230 nan 0.000 0.439 68 R N 0.026 120.482 120.500 -0.074 0.000 2.080 68 R HA -0.253 4.086 4.340 -0.001 0.000 0.236 68 R C 2.102 178.326 176.300 -0.126 0.000 1.137 68 R CA 1.939 57.972 56.100 -0.112 0.000 0.943 68 R CB -0.346 29.879 30.300 -0.125 0.000 0.846 68 R HN 0.482 nan 8.270 nan 0.000 0.431 69 E N 0.990 121.136 120.200 -0.090 0.000 2.058 69 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 69 E C 1.934 178.459 176.600 -0.124 0.000 0.997 69 E CA 1.320 57.670 56.400 -0.083 0.000 0.801 69 E CB -0.066 29.611 29.700 -0.038 0.000 0.746 69 E HN 0.305 nan 8.360 nan 0.000 0.450 70 I N 0.764 121.284 120.570 -0.083 0.000 2.202 70 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 70 I C 2.521 178.606 176.117 -0.052 0.000 1.091 70 I CA 1.271 62.535 61.300 -0.059 0.000 1.368 70 I CB -0.312 37.675 38.000 -0.021 0.000 1.058 70 I HN 0.094 nan 8.210 nan 0.000 0.410 71 K N 0.813 121.188 120.400 -0.041 0.000 2.063 71 K HA -0.147 4.172 4.320 -0.001 0.000 0.208 71 K C 2.087 178.675 176.600 -0.020 0.000 1.048 71 K CA 1.447 57.738 56.287 0.006 0.000 0.928 71 K CB -0.189 32.339 32.500 0.048 0.000 0.713 71 K HN 0.332 nan 8.250 nan 0.000 0.442 72 I N 0.681 121.133 120.570 -0.198 0.000 2.163 72 I HA -0.258 3.911 4.170 -0.001 0.000 0.240 72 I C 2.065 177.808 176.117 -0.623 0.000 1.081 72 I CA 0.832 61.835 61.300 -0.493 0.000 1.353 72 I CB -0.194 37.346 38.000 -0.766 0.000 1.054 72 I HN 0.048 nan 8.210 nan 0.000 0.407 73 L N -0.022 120.918 121.223 -0.470 0.000 2.201 73 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 73 L C 2.204 179.017 176.870 -0.095 0.000 1.105 73 L CA 1.543 56.186 54.840 -0.329 0.000 0.775 73 L CB -0.803 41.106 42.059 -0.250 0.000 0.913 73 L HN 0.173 nan 8.230 nan 0.000 0.440 74 L N -1.172 120.024 121.223 -0.045 0.000 2.156 74 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 74 L C 2.610 179.524 176.870 0.074 0.000 1.095 74 L CA 1.431 56.301 54.840 0.051 0.000 0.770 74 L CB -0.629 41.474 42.059 0.074 0.000 0.914 74 L HN 0.197 nan 8.230 nan 0.000 0.439 75 R N -1.694 118.852 120.500 0.077 0.000 2.210 75 R HA 0.006 4.345 4.340 -0.001 0.000 0.203 75 R C 0.065 176.592 176.300 0.379 0.000 1.010 75 R CA -0.025 56.169 56.100 0.158 0.000 1.008 75 R CB 0.202 30.567 30.300 0.109 0.000 0.923 75 R HN 0.027 nan 8.270 nan 0.000 0.469 76 F N 1.149 121.167 119.950 0.113 0.000 2.429 76 F HA 0.315 4.841 4.527 -0.001 0.000 0.348 76 F C 0.490 176.326 175.800 0.059 0.000 1.109 76 F CA -0.519 57.586 58.000 0.175 0.000 1.232 76 F CB 0.787 39.828 39.000 0.069 0.000 1.157 76 F HN -0.121 nan 8.300 nan 0.000 0.564 77 R N 3.043 123.637 120.500 0.157 0.000 2.569 77 R HA 0.381 4.720 4.340 -0.001 0.000 0.293 77 R C -2.100 174.053 176.300 -0.245 0.000 1.186 77 R CA -0.550 55.543 56.100 -0.013 0.000 0.956 77 R CB 0.931 31.256 30.300 0.041 0.000 1.196 77 R HN 0.928 nan 8.270 nan 0.000 0.444 78 H N 1.205 120.046 119.070 -0.382 0.000 3.112 78 H HA 0.137 4.693 4.556 -0.002 0.000 0.347 78 H C -0.084 175.091 175.328 -0.256 0.000 1.188 78 H CA -0.432 55.330 56.048 -0.477 0.000 1.240 78 H CB 1.822 31.025 29.762 -0.931 0.000 1.920 78 H HN 0.609 nan 8.280 nan 0.000 0.535 79 E N 2.061 121.997 120.200 -0.440 0.000 2.171 79 E HA -0.185 4.165 4.350 -0.001 0.000 0.197 79 E C 0.242 176.827 176.600 -0.024 0.000 0.997 79 E CA 1.456 57.735 56.400 -0.202 0.000 0.810 79 E CB 0.033 29.584 29.700 -0.248 0.000 0.738 79 E HN 0.549 nan 8.360 nan 0.000 0.467 80 N N -0.099 118.732 118.700 0.218 0.000 2.251 80 N HA 0.208 4.947 4.740 -0.001 0.000 0.217 80 N C -0.642 174.905 175.510 0.062 0.000 1.124 80 N CA -0.049 53.067 53.050 0.110 0.000 0.843 80 N CB 0.743 39.271 38.487 0.068 0.000 1.024 80 N HN -0.011 nan 8.380 nan 0.000 0.501 81 I N 0.830 121.449 120.570 0.082 0.000 2.466 81 I HA 0.299 4.469 4.170 -0.001 0.000 0.289 81 I C -0.339 175.817 176.117 0.065 0.000 1.026 81 I CA -0.951 60.404 61.300 0.090 0.000 1.078 81 I CB 2.385 40.428 38.000 0.072 0.000 1.249 81 I HN 0.009 nan 8.210 nan 0.000 0.429 82 I N 4.537 125.160 120.570 0.088 0.000 2.752 82 I HA 0.212 4.381 4.170 -0.001 0.000 0.287 82 I C 0.705 176.827 176.117 0.009 0.000 1.188 82 I CA 0.618 61.941 61.300 0.037 0.000 1.427 82 I CB 0.699 38.723 38.000 0.040 0.000 1.365 82 I HN 0.716 nan 8.210 nan 0.000 0.585 83 G N 7.008 115.805 108.800 -0.006 0.000 2.509 83 G HA2 0.618 4.577 3.960 -0.001 0.000 0.328 83 G HA3 0.618 4.577 3.960 -0.001 0.000 0.328 83 G C -0.911 173.973 174.900 -0.027 0.000 1.194 83 G CA -0.760 44.334 45.100 -0.010 0.000 0.967 83 G HN 0.599 nan 8.290 nan 0.000 0.488 84 I N 0.832 121.389 120.570 -0.021 0.000 2.354 84 I HA 0.181 4.350 4.170 -0.001 0.000 0.286 84 I C 0.432 176.539 176.117 -0.017 0.000 1.007 84 I CA -0.396 60.869 61.300 -0.058 0.000 1.167 84 I CB 1.690 39.641 38.000 -0.082 0.000 1.320 84 I HN 0.611 nan 8.210 nan 0.000 0.458 85 N N 3.188 121.860 118.700 -0.046 0.000 2.290 85 N HA -0.017 4.722 4.740 -0.001 0.000 0.179 85 N C -0.126 175.397 175.510 0.023 0.000 1.016 85 N CA 0.462 53.532 53.050 0.032 0.000 0.871 85 N CB 0.293 38.797 38.487 0.029 0.000 0.987 85 N HN 0.530 nan 8.380 nan 0.000 0.431 86 D N -0.670 119.566 120.400 -0.273 0.000 2.655 86 D HA 0.399 5.038 4.640 -0.001 0.000 0.229 86 D C -1.723 174.097 176.300 -0.801 0.000 1.229 86 D CA -0.558 53.125 54.000 -0.528 0.000 0.807 86 D CB 1.731 42.508 40.800 -0.039 0.000 1.514 86 D HN -0.130 nan 8.370 nan 0.000 0.444 87 I N 2.759 122.713 120.570 -1.026 0.000 2.447 87 I HA 0.419 4.589 4.170 -0.001 0.000 0.287 87 I C -0.401 175.612 176.117 -0.174 0.000 1.023 87 I CA -0.762 60.225 61.300 -0.522 0.000 1.083 87 I CB 1.846 39.547 38.000 -0.499 0.000 1.245 87 I HN 0.272 nan 8.210 nan 0.000 0.434 88 I N 7.000 127.536 120.570 -0.056 0.000 2.339 88 I HA 0.483 4.652 4.170 -0.001 0.000 0.290 88 I C -0.171 176.051 176.117 0.174 0.000 0.994 88 I CA -0.440 60.888 61.300 0.047 0.000 1.191 88 I CB 1.033 39.018 38.000 -0.026 0.000 1.343 88 I HN 0.652 nan 8.210 nan 0.000 0.458 89 R N 4.723 125.299 120.500 0.127 0.000 2.795 89 R HA 0.866 5.206 4.340 -0.001 0.000 0.268 89 R C -0.919 175.459 176.300 0.130 0.000 1.041 89 R CA -1.053 55.144 56.100 0.163 0.000 0.927 89 R CB 0.807 31.183 30.300 0.128 0.000 1.235 89 R HN 0.477 nan 8.270 nan 0.000 0.463 90 A N 0.929 123.839 122.820 0.149 0.000 2.406 90 A HA 0.306 4.625 4.320 -0.001 0.000 0.243 90 A C -1.646 176.034 177.584 0.160 0.000 1.082 90 A CA -1.214 50.902 52.037 0.131 0.000 0.786 90 A CB -0.376 18.693 19.000 0.115 0.000 1.029 90 A HN 0.670 nan 8.150 nan 0.000 0.495 91 P HA -0.050 nan 4.420 nan 0.000 0.218 91 P C 0.536 178.001 177.300 0.275 0.000 1.148 91 P CA 2.009 65.197 63.100 0.148 0.000 0.822 91 P CB -0.032 31.726 31.700 0.096 0.000 0.784 92 T N -5.166 109.540 114.554 0.253 0.000 2.906 92 T HA 0.378 4.727 4.350 -0.001 0.000 0.295 92 T C 0.826 175.528 174.700 0.003 0.000 1.075 92 T CA -0.898 61.300 62.100 0.164 0.000 1.005 92 T CB 1.176 70.053 68.868 0.015 0.000 1.136 92 T HN -0.141 nan 8.240 nan 0.000 0.498 93 I N 0.632 120.884 120.570 -0.529 0.000 2.208 93 I HA -0.193 3.976 4.170 -0.001 0.000 0.245 93 I C 2.109 178.054 176.117 -0.287 0.000 1.097 93 I CA 1.815 62.762 61.300 -0.589 0.000 1.363 93 I CB -0.035 37.495 38.000 -0.784 0.000 1.051 93 I HN 0.803 nan 8.210 nan 0.000 0.413 94 E N 0.616 120.688 120.200 -0.212 0.000 2.077 94 E HA -0.278 4.071 4.350 -0.001 0.000 0.193 94 E C 2.144 178.687 176.600 -0.096 0.000 0.989 94 E CA 1.500 57.816 56.400 -0.140 0.000 0.800 94 E CB -0.194 29.446 29.700 -0.100 0.000 0.746 94 E HN 0.622 nan 8.360 nan 0.000 0.452 95 Q N -0.459 119.309 119.800 -0.053 0.000 2.435 95 Q HA 0.082 4.421 4.340 -0.001 0.000 0.207 95 Q C 0.505 176.506 176.000 0.001 0.000 0.956 95 Q CA 0.072 55.870 55.803 -0.010 0.000 0.917 95 Q CB 0.089 28.842 28.738 0.025 0.000 0.997 95 Q HN 0.286 nan 8.270 nan 0.000 0.497 96 M N 1.388 120.973 119.600 -0.025 0.000 2.193 96 M HA 0.060 4.539 4.480 -0.001 0.000 0.342 96 M C -0.247 175.978 176.300 -0.126 0.000 1.413 96 M CA 0.220 55.510 55.300 -0.016 0.000 1.191 96 M CB 0.400 33.018 32.600 0.029 0.000 1.633 96 M HN -0.141 nan 8.290 nan 0.000 0.458 97 K N 2.043 122.451 120.400 0.014 0.000 2.313 97 K HA 0.218 4.537 4.320 -0.001 0.000 0.197 97 K C -0.769 176.002 176.600 0.284 0.000 1.061 97 K CA 0.516 56.848 56.287 0.075 0.000 0.980 97 K CB 0.512 33.050 32.500 0.064 0.000 0.888 97 K HN 0.602 nan 8.250 nan 0.000 0.502 98 D N -0.675 119.843 120.400 0.198 0.000 2.490 98 D HA 0.382 5.022 4.640 -0.001 0.000 0.232 98 D C -1.318 174.985 176.300 0.006 0.000 1.053 98 D CA -0.700 53.318 54.000 0.031 0.000 0.914 98 D CB 2.419 43.047 40.800 -0.287 0.000 1.431 98 D HN -0.309 nan 8.370 nan 0.000 0.483 99 V N 1.243 121.032 119.914 -0.208 0.000 2.540 99 V HA 0.410 4.530 4.120 -0.001 0.000 0.302 99 V C -1.268 174.566 176.094 -0.433 0.000 1.035 99 V CA -0.761 61.438 62.300 -0.168 0.000 0.873 99 V CB 1.033 32.825 31.823 -0.053 0.000 0.992 99 V HN 0.468 nan 8.190 nan 0.000 0.428 100 Y N 4.353 124.572 120.300 -0.136 0.000 2.328 100 Y HA 0.640 5.189 4.550 -0.002 0.000 0.337 100 Y C 0.137 175.901 175.900 -0.226 0.000 0.966 100 Y CA -0.700 57.274 58.100 -0.211 0.000 1.136 100 Y CB 1.443 39.745 38.460 -0.264 0.000 1.170 100 Y HN 0.439 nan 8.280 nan 0.000 0.470 101 I N 4.383 124.893 120.570 -0.099 0.000 2.339 101 I HA 0.334 4.503 4.170 -0.001 0.000 0.290 101 I C -0.746 175.270 176.117 -0.168 0.000 0.994 101 I CA -0.921 60.284 61.300 -0.158 0.000 1.191 101 I CB 1.097 39.017 38.000 -0.132 0.000 1.343 101 I HN 0.259 nan 8.210 nan 0.000 0.458 102 V N 6.959 126.733 119.914 -0.234 0.000 2.407 102 V HA 0.371 4.490 4.120 -0.001 0.000 0.278 102 V C 0.046 176.055 176.094 -0.142 0.000 1.037 102 V CA -0.324 61.843 62.300 -0.222 0.000 0.900 102 V CB 1.041 32.689 31.823 -0.290 0.000 0.983 102 V HN 0.763 nan 8.190 nan 0.000 0.459 103 Q N 1.782 121.524 119.800 -0.096 0.000 2.605 103 Q HA 0.402 4.741 4.340 -0.001 0.000 0.296 103 Q C -1.128 174.849 176.000 -0.039 0.000 1.056 103 Q CA -1.101 54.664 55.803 -0.063 0.000 0.778 103 Q CB 1.969 30.669 28.738 -0.063 0.000 1.497 103 Q HN 0.652 nan 8.270 nan 0.000 0.443 104 D N 1.441 121.824 120.400 -0.028 0.000 2.506 104 D HA -0.026 4.613 4.640 -0.001 0.000 0.234 104 D C -0.692 175.595 176.300 -0.021 0.000 1.143 104 D CA 0.631 54.620 54.000 -0.019 0.000 0.871 104 D CB 0.782 41.571 40.800 -0.018 0.000 1.190 104 D HN 0.134 nan 8.370 nan 0.000 0.459 105 L N 3.761 124.977 121.223 -0.012 0.000 2.282 105 L HA 0.329 4.668 4.340 -0.001 0.000 0.288 105 L C -0.695 176.170 176.870 -0.009 0.000 1.033 105 L CA -0.253 54.582 54.840 -0.009 0.000 0.807 105 L CB 1.149 43.212 42.059 0.006 0.000 1.209 105 L HN 0.339 nan 8.230 nan 0.000 0.423 106 M N 3.342 122.932 119.600 -0.017 0.000 2.658 106 M HA 0.294 4.773 4.480 -0.001 0.000 0.295 106 M C 0.740 177.032 176.300 -0.013 0.000 1.248 106 M CA -0.458 54.831 55.300 -0.018 0.000 0.843 106 M CB 1.745 34.323 32.600 -0.037 0.000 1.749 106 M HN 0.593 nan 8.290 nan 0.000 0.464 107 E N 0.608 120.805 120.200 -0.006 0.000 2.051 107 E HA -0.045 4.304 4.350 -0.001 0.000 0.189 107 E C 0.191 176.789 176.600 -0.002 0.000 0.979 107 E CA 1.163 57.565 56.400 0.004 0.000 0.803 107 E CB 0.614 30.324 29.700 0.017 0.000 0.761 107 E HN 0.685 nan 8.360 nan 0.000 0.451 108 T N -1.040 113.505 114.554 -0.015 0.000 2.645 108 T HA 0.283 4.632 4.350 -0.001 0.000 0.300 108 T C -2.009 172.667 174.700 -0.039 0.000 1.210 108 T CA -0.356 61.736 62.100 -0.014 0.000 1.034 108 T CB 1.313 70.181 68.868 0.000 0.000 1.537 108 T HN 0.280 nan 8.240 nan 0.000 0.492 109 D N -0.148 120.237 120.400 -0.026 0.000 2.533 109 D HA 0.412 5.051 4.640 -0.001 0.000 0.247 109 D C 1.080 177.353 176.300 -0.045 0.000 1.056 109 D CA -0.884 53.085 54.000 -0.051 0.000 1.054 109 D CB 0.461 41.246 40.800 -0.024 0.000 1.400 109 D HN 0.401 nan 8.370 nan 0.000 0.533 110 L N -0.244 120.930 121.223 -0.082 0.000 2.141 110 L HA -0.127 4.212 4.340 -0.001 0.000 0.209 110 L C 1.710 178.594 176.870 0.024 0.000 1.094 110 L CA 1.164 55.957 54.840 -0.079 0.000 0.763 110 L CB -0.296 41.691 42.059 -0.120 0.000 0.908 110 L HN 0.563 nan 8.230 nan 0.000 0.437 111 Y N 1.078 121.353 120.300 -0.041 0.000 2.114 111 Y HA -0.312 4.237 4.550 -0.001 0.000 0.284 111 Y C 2.561 178.477 175.900 0.027 0.000 1.143 111 Y CA 1.869 59.976 58.100 0.011 0.000 1.135 111 Y CB -0.107 38.361 38.460 0.013 0.000 0.980 111 Y HN 0.016 nan 8.280 nan 0.000 0.499 112 K N 0.056 120.504 120.400 0.081 0.000 2.032 112 K HA -0.195 4.124 4.320 -0.001 0.000 0.209 112 K C 2.154 178.722 176.600 -0.053 0.000 1.048 112 K CA 1.826 58.113 56.287 0.000 0.000 0.927 112 K CB -0.453 32.090 32.500 0.072 0.000 0.712 112 K HN 0.369 nan 8.250 nan 0.000 0.441 113 L N 0.938 122.145 121.223 -0.026 0.000 2.042 113 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 113 L C 2.311 179.166 176.870 -0.026 0.000 1.076 113 L CA 1.182 56.014 54.840 -0.013 0.000 0.749 113 L CB -0.353 41.712 42.059 0.010 0.000 0.893 113 L HN 0.224 nan 8.230 nan 0.000 0.432 114 L N -0.676 120.517 121.223 -0.050 0.000 2.275 114 L HA -0.186 4.153 4.340 -0.001 0.000 0.215 114 L C 2.472 179.296 176.870 -0.078 0.000 1.119 114 L CA 0.899 55.712 54.840 -0.046 0.000 0.790 114 L CB -0.394 41.645 42.059 -0.035 0.000 0.919 114 L HN 0.234 nan 8.230 nan 0.000 0.443 115 K N -0.321 119.993 120.400 -0.143 0.000 2.097 115 K HA -0.124 4.195 4.320 -0.001 0.000 0.206 115 K C 1.765 178.335 176.600 -0.050 0.000 1.049 115 K CA 1.909 58.118 56.287 -0.129 0.000 0.933 115 K CB -0.014 32.383 32.500 -0.172 0.000 0.717 115 K HN 0.449 nan 8.250 nan 0.000 0.442 116 T N -3.199 111.338 114.554 -0.029 0.000 3.009 116 T HA 0.129 4.479 4.350 -0.001 0.000 0.267 116 T C 0.177 174.887 174.700 0.016 0.000 0.942 116 T CA -0.560 61.539 62.100 -0.002 0.000 0.883 116 T CB 0.526 69.395 68.868 0.000 0.000 1.192 116 T HN -0.195 nan 8.240 nan 0.000 0.524 117 Q N 1.990 121.799 119.800 0.016 0.000 2.331 117 Q HA 0.372 4.711 4.340 -0.001 0.000 0.267 117 Q C -1.260 174.770 176.000 0.050 0.000 1.006 117 Q CA -0.526 55.294 55.803 0.028 0.000 0.818 117 Q CB 1.731 30.471 28.738 0.004 0.000 1.276 117 Q HN 0.615 nan 8.270 nan 0.000 0.450 118 H N 2.337 121.395 119.070 -0.021 0.000 2.767 118 H HA 0.269 4.825 4.556 -0.001 0.000 0.316 118 H C -0.952 174.351 175.328 -0.041 0.000 1.059 118 H CA -0.196 55.842 56.048 -0.017 0.000 1.461 118 H CB 0.402 30.158 29.762 -0.010 0.000 1.475 118 H HN 0.282 nan 8.280 nan 0.000 0.531 119 L N 4.671 125.568 121.223 -0.543 0.000 2.292 119 L HA 0.223 4.562 4.340 -0.001 0.000 0.284 119 L C 0.336 176.887 176.870 -0.531 0.000 1.065 119 L CA -0.083 54.500 54.840 -0.429 0.000 0.806 119 L CB 1.265 43.194 42.059 -0.216 0.000 1.175 119 L HN 0.864 nan 8.230 nan 0.000 0.431 120 S N 2.116 117.689 115.700 -0.211 0.000 2.603 120 S HA 0.094 4.563 4.470 -0.001 0.000 0.268 120 S C 1.125 175.713 174.600 -0.021 0.000 1.317 120 S CA -0.249 57.931 58.200 -0.033 0.000 1.012 120 S CB 0.396 63.684 63.200 0.146 0.000 0.926 120 S HN 0.739 nan 8.310 nan 0.000 0.539 121 N N 0.975 119.683 118.700 0.015 0.000 2.205 121 N HA -0.203 4.537 4.740 -0.001 0.000 0.186 121 N C 0.601 176.126 175.510 0.026 0.000 1.015 121 N CA 1.684 54.760 53.050 0.044 0.000 0.862 121 N CB -0.363 38.174 38.487 0.082 0.000 0.986 121 N HN 0.677 nan 8.380 nan 0.000 0.429 122 D N -0.088 120.304 120.400 -0.013 0.000 2.117 122 D HA -0.122 4.517 4.640 -0.001 0.000 0.197 122 D C 1.608 177.804 176.300 -0.173 0.000 0.987 122 D CA 1.172 55.120 54.000 -0.086 0.000 0.829 122 D CB -0.496 40.223 40.800 -0.135 0.000 0.961 122 D HN 0.495 nan 8.370 nan 0.000 0.460 123 H N -0.134 118.799 119.070 -0.227 0.000 2.389 123 H HA 0.086 4.641 4.556 -0.001 0.000 0.299 123 H C 2.202 177.117 175.328 -0.688 0.000 1.081 123 H CA 0.720 56.442 56.048 -0.543 0.000 1.345 123 H CB 0.012 29.409 29.762 -0.608 0.000 1.393 123 H HN 0.118 nan 8.280 nan 0.000 0.520 124 I N -0.752 119.695 120.570 -0.205 0.000 2.252 124 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 124 I C 2.550 178.704 176.117 0.061 0.000 1.102 124 I CA 0.784 62.045 61.300 -0.065 0.000 1.385 124 I CB -0.273 37.736 38.000 0.016 0.000 1.064 124 I HN 0.419 nan 8.210 nan 0.000 0.414 125 C N 0.288 119.632 119.300 0.073 0.000 2.432 125 C HA -0.249 4.210 4.460 -0.001 0.000 0.277 125 C C 2.912 177.936 174.990 0.057 0.000 1.249 125 C CA 0.842 59.875 59.018 0.025 0.000 1.725 125 C CB -0.894 26.756 27.740 -0.149 0.000 2.028 125 C HN 0.571 nan 8.230 nan 0.000 0.477 126 Y N 0.675 120.874 120.300 -0.169 0.000 2.200 126 Y HA -0.038 4.512 4.550 -0.001 0.000 0.290 126 Y C 2.034 177.936 175.900 0.004 0.000 1.137 126 Y CA 1.634 59.557 58.100 -0.295 0.000 1.163 126 Y CB -0.926 37.367 38.460 -0.278 0.000 0.988 126 Y HN 0.324 nan 8.280 nan 0.000 0.518 127 F N -0.527 119.359 119.950 -0.107 0.000 2.102 127 F HA -0.194 4.332 4.527 -0.001 0.000 0.298 127 F C 2.360 178.069 175.800 -0.153 0.000 1.105 127 F CA 1.070 58.959 58.000 -0.185 0.000 1.239 127 F CB -1.627 37.332 39.000 -0.068 0.000 0.991 127 F HN 0.165 nan 8.300 nan 0.000 0.474 128 L N -0.516 120.795 121.223 0.147 0.000 2.042 128 L HA -0.266 4.073 4.340 -0.001 0.000 0.210 128 L C 2.386 179.278 176.870 0.036 0.000 1.076 128 L CA 1.719 56.606 54.840 0.079 0.000 0.749 128 L CB -1.317 40.830 42.059 0.146 0.000 0.893 128 L HN 0.210 nan 8.230 nan 0.000 0.432 129 Y N 0.293 120.550 120.300 -0.072 0.000 2.128 129 Y HA -0.307 4.243 4.550 -0.001 0.000 0.284 129 Y C 2.548 178.378 175.900 -0.117 0.000 1.154 129 Y CA 2.291 60.336 58.100 -0.092 0.000 1.149 129 Y CB -0.415 37.924 38.460 -0.201 0.000 0.976 129 Y HN 0.402 nan 8.280 nan 0.000 0.505 130 Q N -0.188 119.416 119.800 -0.325 0.000 2.119 130 Q HA -0.143 4.196 4.340 -0.001 0.000 0.201 130 Q C 2.350 178.175 176.000 -0.292 0.000 0.972 130 Q CA 1.903 57.478 55.803 -0.381 0.000 0.847 130 Q CB -0.184 28.337 28.738 -0.361 0.000 0.903 130 Q HN 0.559 nan 8.270 nan 0.000 0.433 131 I N 0.632 121.067 120.570 -0.225 0.000 2.163 131 I HA -0.311 3.859 4.170 -0.001 0.000 0.243 131 I C 2.137 178.123 176.117 -0.218 0.000 1.085 131 I CA 1.239 62.416 61.300 -0.205 0.000 1.347 131 I CB -0.246 37.656 38.000 -0.164 0.000 1.044 131 I HN 0.197 nan 8.210 nan 0.000 0.408 132 L N 0.020 121.119 121.223 -0.207 0.000 2.141 132 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 132 L C 2.749 179.484 176.870 -0.225 0.000 1.094 132 L CA 1.049 55.777 54.840 -0.187 0.000 0.763 132 L CB -0.517 41.476 42.059 -0.110 0.000 0.908 132 L HN 0.210 nan 8.230 nan 0.000 0.437 133 R N 0.294 120.593 120.500 -0.335 0.000 2.073 133 R HA -0.133 4.206 4.340 -0.001 0.000 0.234 133 R C 2.280 178.443 176.300 -0.230 0.000 1.134 133 R CA 1.518 57.449 56.100 -0.282 0.000 0.952 133 R CB -0.472 29.572 30.300 -0.428 0.000 0.850 133 R HN 0.356 nan 8.270 nan 0.000 0.433 134 G N 1.080 109.713 108.800 -0.278 0.000 2.418 134 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.217 134 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.217 134 G C 1.281 175.985 174.900 -0.326 0.000 1.158 134 G CA 0.600 45.444 45.100 -0.427 0.000 0.771 134 G HN 0.293 nan 8.290 nan 0.000 0.545 135 L N 0.829 121.890 121.223 -0.269 0.000 2.131 135 L HA 0.080 4.419 4.340 -0.001 0.000 0.210 135 L C 2.659 179.342 176.870 -0.312 0.000 1.092 135 L CA 2.154 56.798 54.840 -0.327 0.000 0.759 135 L CB -0.450 41.380 42.059 -0.381 0.000 0.903 135 L HN 0.273 nan 8.230 nan 0.000 0.435 136 K N -1.682 118.604 120.400 -0.190 0.000 2.063 136 K HA -0.292 4.027 4.320 -0.001 0.000 0.208 136 K C 2.276 178.847 176.600 -0.049 0.000 1.048 136 K CA 2.070 58.312 56.287 -0.075 0.000 0.928 136 K CB -0.458 32.036 32.500 -0.010 0.000 0.713 136 K HN 0.437 nan 8.250 nan 0.000 0.442 137 Y N 1.204 121.346 120.300 -0.263 0.000 2.163 137 Y HA -0.145 4.404 4.550 -0.002 0.000 0.288 137 Y C 1.857 177.569 175.900 -0.312 0.000 1.136 137 Y CA 1.620 59.537 58.100 -0.305 0.000 1.147 137 Y CB -0.039 38.102 38.460 -0.532 0.000 0.987 137 Y HN -0.001 nan 8.280 nan 0.000 0.509 138 I N -0.387 120.136 120.570 -0.079 0.000 2.127 138 I HA -0.410 3.759 4.170 -0.001 0.000 0.241 138 I C 2.236 178.446 176.117 0.155 0.000 1.075 138 I CA 2.048 63.379 61.300 0.052 0.000 1.334 138 I CB -0.711 37.446 38.000 0.262 0.000 1.040 138 I HN 0.354 nan 8.210 nan 0.000 0.405 139 H N -0.073 118.998 119.070 0.001 0.000 2.423 139 H HA -0.118 4.437 4.556 -0.002 0.000 0.297 139 H C 2.513 177.820 175.328 -0.034 0.000 1.075 139 H CA 1.170 57.220 56.048 0.002 0.000 1.342 139 H CB 0.091 29.856 29.762 0.004 0.000 1.395 139 H HN 0.398 nan 8.280 nan 0.000 0.530 140 S N 0.623 116.341 115.700 0.030 0.000 2.469 140 S HA -0.049 4.420 4.470 -0.001 0.000 0.238 140 S C 2.034 176.581 174.600 -0.088 0.000 0.998 140 S CA 0.639 58.805 58.200 -0.057 0.000 0.957 140 S CB 0.018 63.133 63.200 -0.140 0.000 0.764 140 S HN 0.400 nan 8.310 nan 0.000 0.514 141 A N 1.086 123.858 122.820 -0.079 0.000 2.275 141 A HA 0.355 4.675 4.320 -0.001 0.000 0.212 141 A C 1.038 178.724 177.584 0.170 0.000 1.201 141 A CA 0.351 52.419 52.037 0.052 0.000 0.843 141 A CB -0.762 18.348 19.000 0.184 0.000 0.873 141 A HN 0.594 nan 8.150 nan 0.000 0.492 142 N N -1.732 117.020 118.700 0.086 0.000 2.829 142 N HA -0.142 4.597 4.740 -0.001 0.000 0.250 142 N C -0.704 174.806 175.510 0.001 0.000 1.090 142 N CA 1.010 54.076 53.050 0.028 0.000 0.781 142 N CB -1.754 36.746 38.487 0.022 0.000 1.124 142 N HN 0.194 nan 8.380 nan 0.000 0.559 143 V N 1.313 121.287 119.914 0.100 0.000 2.547 143 V HA 0.530 4.649 4.120 -0.001 0.000 0.299 143 V C 0.662 176.847 176.094 0.151 0.000 1.040 143 V CA -0.733 61.614 62.300 0.077 0.000 0.913 143 V CB 1.800 33.748 31.823 0.208 0.000 0.992 143 V HN 0.132 nan 8.190 nan 0.000 0.449 144 L N 3.659 124.915 121.223 0.056 0.000 2.317 144 L HA 0.494 4.833 4.340 -0.001 0.000 0.281 144 L C 1.265 178.206 176.870 0.118 0.000 1.024 144 L CA -0.657 54.256 54.840 0.123 0.000 0.810 144 L CB 1.289 43.369 42.059 0.034 0.000 1.240 144 L HN 0.734 nan 8.230 nan 0.000 0.427 145 H N 4.179 123.278 119.070 0.049 0.000 2.317 145 H HA 0.027 4.583 4.556 -0.001 0.000 0.304 145 H C 0.753 176.011 175.328 -0.117 0.000 1.067 145 H CA 1.593 57.557 56.048 -0.140 0.000 1.352 145 H CB 0.559 30.162 29.762 -0.265 0.000 1.398 145 H HN 0.639 nan 8.280 nan 0.000 0.510 146 R N -0.591 120.012 120.500 0.172 0.000 3.840 146 R HA -0.166 4.173 4.340 -0.001 0.000 0.464 146 R C -0.492 175.897 176.300 0.148 0.000 0.986 146 R CA 1.166 57.350 56.100 0.140 0.000 1.305 146 R CB -1.733 28.602 30.300 0.059 0.000 1.950 146 R HN 0.362 nan 8.270 nan 0.000 0.526 147 D N 0.511 121.057 120.400 0.243 0.000 2.940 147 D HA 0.265 4.904 4.640 -0.001 0.000 0.366 147 D C -0.389 175.975 176.300 0.108 0.000 1.446 147 D CA -0.181 53.907 54.000 0.146 0.000 0.780 147 D CB 0.310 41.118 40.800 0.014 0.000 1.206 147 D HN 0.094 nan 8.370 nan 0.000 0.454 148 L N 1.759 122.970 121.223 -0.019 0.000 2.455 148 L HA 0.270 4.609 4.340 -0.001 0.000 0.272 148 L C 0.546 177.213 176.870 -0.340 0.000 1.174 148 L CA 0.538 55.190 54.840 -0.314 0.000 0.869 148 L CB 0.339 42.204 42.059 -0.323 0.000 1.130 148 L HN 0.138 nan 8.230 nan 0.000 0.474 149 K N 1.911 122.050 120.400 -0.436 0.000 2.685 149 K HA 0.322 4.641 4.320 -0.001 0.000 0.290 149 K C -2.864 173.509 176.600 -0.378 0.000 1.018 149 K CA -1.378 54.496 56.287 -0.689 0.000 0.860 149 K CB 1.033 33.027 32.500 -0.842 0.000 1.498 149 K HN -0.087 nan 8.250 nan 0.000 0.390 150 P HA -0.255 nan 4.420 nan 0.000 0.216 150 P C 1.283 178.554 177.300 -0.047 0.000 1.150 150 P CA 2.094 65.150 63.100 -0.074 0.000 0.843 150 P CB 0.066 31.826 31.700 0.099 0.000 0.787 151 S N -1.840 113.827 115.700 -0.055 0.000 2.515 151 S HA -0.062 4.407 4.470 -0.001 0.000 0.231 151 S C 1.423 175.942 174.600 -0.135 0.000 0.987 151 S CA 0.899 59.051 58.200 -0.080 0.000 0.936 151 S CB -1.346 61.728 63.200 -0.210 0.000 0.766 151 S HN 0.215 nan 8.310 nan 0.000 0.528 152 N N 0.426 119.027 118.700 -0.166 0.000 2.268 152 N HA 0.346 5.085 4.740 -0.001 0.000 0.204 152 N C -1.000 174.403 175.510 -0.179 0.000 1.124 152 N CA -0.086 52.862 53.050 -0.170 0.000 0.838 152 N CB 0.277 38.664 38.487 -0.166 0.000 0.994 152 N HN 0.367 nan 8.380 nan 0.000 0.489 153 L N 1.951 123.069 121.223 -0.174 0.000 2.316 153 L HA 0.468 4.807 4.340 -0.001 0.000 0.280 153 L C -0.783 175.982 176.870 -0.176 0.000 1.006 153 L CA -0.573 54.153 54.840 -0.190 0.000 0.836 153 L CB 1.458 43.383 42.059 -0.224 0.000 1.221 153 L HN -0.089 nan 8.230 nan 0.000 0.418 154 L N 4.219 125.348 121.223 -0.156 0.000 2.343 154 L HA 0.589 4.928 4.340 -0.001 0.000 0.275 154 L C -0.543 176.230 176.870 -0.161 0.000 1.056 154 L CA -0.731 54.028 54.840 -0.135 0.000 0.804 154 L CB 1.520 43.520 42.059 -0.098 0.000 1.203 154 L HN 0.337 nan 8.230 nan 0.000 0.440 155 L N 2.066 123.203 121.223 -0.143 0.000 2.370 155 L HA 0.501 4.840 4.340 -0.001 0.000 0.266 155 L C -0.321 176.517 176.870 -0.052 0.000 1.002 155 L CA -0.627 54.133 54.840 -0.134 0.000 0.818 155 L CB 1.770 43.713 42.059 -0.192 0.000 1.325 155 L HN 0.699 nan 8.230 nan 0.000 0.418 156 N N -1.135 117.556 118.700 -0.014 0.000 2.643 156 N HA 0.228 4.967 4.740 -0.001 0.000 0.305 156 N C 0.801 176.342 175.510 0.051 0.000 1.283 156 N CA 0.032 53.092 53.050 0.017 0.000 0.946 156 N CB -0.031 38.469 38.487 0.021 0.000 1.149 156 N HN 0.584 nan 8.380 nan 0.000 0.600 157 T N -4.977 109.610 114.554 0.056 0.000 3.072 157 T HA -0.077 4.272 4.350 -0.001 0.000 0.266 157 T C 0.989 175.748 174.700 0.099 0.000 1.127 157 T CA 1.325 63.467 62.100 0.070 0.000 1.107 157 T CB -1.122 67.780 68.868 0.056 0.000 0.910 157 T HN 0.730 nan 8.240 nan 0.000 0.513 158 T N -2.341 112.279 114.554 0.109 0.000 3.174 158 T HA 0.352 4.701 4.350 -0.001 0.000 0.269 158 T C 0.869 175.704 174.700 0.225 0.000 1.017 158 T CA -0.081 62.104 62.100 0.141 0.000 0.899 158 T CB -1.266 67.666 68.868 0.106 0.000 1.077 158 T HN 0.455 nan 8.240 nan 0.000 0.552 159 C N 2.038 121.477 119.300 0.232 0.000 4.397 159 C HA -0.135 4.324 4.460 -0.001 0.000 0.291 159 C C 0.273 175.429 174.990 0.277 0.000 1.408 159 C CA -0.065 59.155 59.018 0.338 0.000 1.971 159 C CB -2.607 25.512 27.740 0.632 0.000 1.258 159 C HN 0.666 nan 8.230 nan 0.000 0.795 160 D N 0.256 120.749 120.400 0.155 0.000 2.389 160 D HA 0.446 5.085 4.640 -0.001 0.000 0.247 160 D C 0.061 176.316 176.300 -0.074 0.000 1.128 160 D CA 0.340 54.366 54.000 0.043 0.000 0.884 160 D CB 1.004 41.834 40.800 0.049 0.000 1.194 160 D HN 0.592 nan 8.370 nan 0.000 0.441 161 L N 1.578 122.706 121.223 -0.158 0.000 2.346 161 L HA 0.431 4.770 4.340 -0.001 0.000 0.276 161 L C -0.913 175.871 176.870 -0.143 0.000 1.006 161 L CA -0.643 54.072 54.840 -0.208 0.000 0.817 161 L CB 1.213 43.084 42.059 -0.314 0.000 1.272 161 L HN 0.165 nan 8.230 nan 0.000 0.421 162 K N 5.861 126.188 120.400 -0.121 0.000 2.443 162 K HA 0.495 4.814 4.320 -0.001 0.000 0.252 162 K C -1.215 175.347 176.600 -0.062 0.000 0.933 162 K CA -0.611 55.637 56.287 -0.066 0.000 0.792 162 K CB 2.553 35.033 32.500 -0.034 0.000 1.185 162 K HN 0.511 nan 8.250 nan 0.000 0.425 163 I N 3.228 123.784 120.570 -0.023 0.000 2.496 163 I HA 0.097 4.266 4.170 -0.001 0.000 0.285 163 I C 0.642 176.849 176.117 0.150 0.000 1.080 163 I CA -0.323 60.967 61.300 -0.017 0.000 1.404 163 I CB 0.294 38.270 38.000 -0.039 0.000 1.403 163 I HN 0.733 nan 8.210 nan 0.000 0.539 164 C N 2.748 122.096 119.300 0.080 0.000 3.028 164 C HA 0.678 5.138 4.460 -0.001 0.000 0.338 164 C C -0.264 174.803 174.990 0.128 0.000 1.366 164 C CA -0.788 58.327 59.018 0.162 0.000 1.610 164 C CB 1.484 29.227 27.740 0.006 0.000 2.063 164 C HN 0.915 nan 8.230 nan 0.000 0.463 165 D N -0.462 120.006 120.400 0.113 0.000 4.044 165 D HA -0.163 4.476 4.640 -0.001 0.000 0.242 165 D C -0.780 175.411 176.300 -0.183 0.000 1.076 165 D CA 0.409 54.398 54.000 -0.017 0.000 1.171 165 D CB -1.133 39.605 40.800 -0.102 0.000 0.866 165 D HN 0.594 nan 8.370 nan 0.000 0.413 166 F N 0.876 120.694 119.950 -0.220 0.000 2.730 166 F HA 0.405 4.932 4.527 -0.001 0.000 0.295 166 F C 2.140 177.764 175.800 -0.294 0.000 1.143 166 F CA 0.148 57.940 58.000 -0.346 0.000 1.367 166 F CB 0.627 39.472 39.000 -0.259 0.000 0.970 166 F HN 0.368 nan 8.300 nan 0.000 0.514 167 G N -0.155 108.564 108.800 -0.134 0.000 2.443 167 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.219 167 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.219 167 G C 1.427 176.233 174.900 -0.157 0.000 1.131 167 G CA 0.473 45.503 45.100 -0.117 0.000 0.775 167 G HN 0.390 nan 8.290 nan 0.000 0.547 168 L N 0.637 121.730 121.223 -0.216 0.000 2.640 168 L HA 0.379 4.718 4.340 -0.001 0.000 0.230 168 L C 1.534 178.286 176.870 -0.196 0.000 1.123 168 L CA -0.530 54.192 54.840 -0.198 0.000 0.900 168 L CB 0.095 42.040 42.059 -0.190 0.000 1.146 168 L HN 0.193 nan 8.230 nan 0.000 0.484 169 A N 1.184 123.867 122.820 -0.228 0.000 2.483 169 A HA 0.444 4.763 4.320 -0.001 0.000 0.238 169 A C 0.218 177.698 177.584 -0.174 0.000 1.070 169 A CA 0.341 52.268 52.037 -0.183 0.000 0.770 169 A CB 0.273 19.213 19.000 -0.100 0.000 1.008 169 A HN 0.380 nan 8.150 nan 0.000 0.497 170 R N 0.441 120.838 120.500 -0.172 0.000 2.836 170 R HA 0.530 4.869 4.340 -0.001 0.000 0.269 170 R C -1.436 174.684 176.300 -0.300 0.000 1.010 170 R CA -1.037 54.917 56.100 -0.243 0.000 0.930 170 R CB 1.784 31.933 30.300 -0.251 0.000 1.218 170 R HN 0.458 nan 8.270 nan 0.000 0.473 171 V N 1.889 121.555 119.914 -0.412 0.000 2.614 171 V HA 0.201 4.321 4.120 -0.001 0.000 0.291 171 V C 0.634 176.345 176.094 -0.637 0.000 1.049 171 V CA -0.367 61.620 62.300 -0.522 0.000 1.038 171 V CB 1.166 32.584 31.823 -0.675 0.000 0.980 171 V HN 0.909 nan 8.190 nan 0.000 0.481 172 A N 3.618 126.171 122.820 -0.445 0.000 2.531 172 A HA 0.281 4.600 4.320 -0.001 0.000 0.236 172 A C 0.313 177.655 177.584 -0.402 0.000 1.062 172 A CA 0.257 52.101 52.037 -0.321 0.000 0.760 172 A CB -0.099 18.785 19.000 -0.194 0.000 0.995 172 A HN 0.886 nan 8.150 nan 0.000 0.501 173 D N 2.371 122.699 120.400 -0.120 0.000 2.714 173 D HA 0.346 4.985 4.640 -0.001 0.000 0.264 173 D C -2.189 174.285 176.300 0.291 0.000 1.231 173 D CA -1.324 52.791 54.000 0.191 0.000 0.802 173 D CB 0.906 41.924 40.800 0.363 0.000 1.319 173 D HN 0.117 nan 8.370 nan 0.000 0.528 174 P HA -0.070 nan 4.420 nan 0.000 0.218 174 P C 0.650 178.045 177.300 0.159 0.000 1.148 174 P CA 0.935 64.118 63.100 0.138 0.000 0.822 174 P CB 0.459 32.215 31.700 0.094 0.000 0.784 175 D N -2.567 117.957 120.400 0.207 0.000 2.312 175 D HA -0.084 4.555 4.640 -0.001 0.000 0.211 175 D C 0.468 176.747 176.300 -0.036 0.000 0.964 175 D CA 1.103 55.156 54.000 0.089 0.000 0.877 175 D CB -0.531 40.297 40.800 0.047 0.000 0.924 175 D HN 0.377 nan 8.370 nan 0.000 0.515 176 H N -1.241 117.962 119.070 0.221 0.000 2.481 176 H HA 0.219 4.774 4.556 -0.001 0.000 0.273 176 H C 0.194 175.648 175.328 0.209 0.000 1.145 176 H CA -0.230 55.960 56.048 0.237 0.000 0.964 176 H CB 0.515 30.450 29.762 0.287 0.000 1.722 176 H HN -0.072 nan 8.280 nan 0.000 0.573 177 D N -0.653 119.834 120.400 0.145 0.000 2.346 177 D HA -0.037 4.602 4.640 -0.001 0.000 0.206 177 D C 0.049 176.233 176.300 -0.193 0.000 1.001 177 D CA 0.215 54.170 54.000 -0.075 0.000 0.871 177 D CB 0.362 41.083 40.800 -0.132 0.000 0.943 177 D HN 0.453 nan 8.370 nan 0.000 0.518 178 H N -0.493 118.579 119.070 0.002 0.000 2.610 178 H HA 0.465 5.020 4.556 -0.001 0.000 0.336 178 H C 0.080 175.400 175.328 -0.014 0.000 1.087 178 H CA 0.272 56.315 56.048 -0.008 0.000 1.405 178 H CB 1.547 31.315 29.762 0.009 0.000 1.460 178 H HN -0.130 nan 8.280 nan 0.000 0.538 179 T N 1.113 115.731 114.554 0.106 0.000 2.671 179 T HA 0.513 4.863 4.350 -0.001 0.000 0.300 179 T C 0.231 174.981 174.700 0.083 0.000 1.238 179 T CA -0.238 61.902 62.100 0.066 0.000 1.020 179 T CB 0.683 69.557 68.868 0.010 0.000 1.503 179 T HN 0.721 nan 8.240 nan 0.000 0.497 180 G N 0.201 109.045 108.800 0.073 0.000 2.621 180 G HA2 0.489 4.448 3.960 -0.001 0.000 0.271 180 G HA3 0.489 4.448 3.960 -0.001 0.000 0.271 180 G C -0.669 174.326 174.900 0.158 0.000 1.236 180 G CA -0.707 44.457 45.100 0.107 0.000 0.958 180 G HN 0.698 nan 8.290 nan 0.000 0.512 181 F N -0.024 119.934 119.950 0.013 0.000 2.495 181 F HA 0.346 4.873 4.527 -0.001 0.000 0.365 181 F C 1.036 176.838 175.800 0.003 0.000 1.090 181 F CA -0.594 57.414 58.000 0.014 0.000 1.235 181 F CB 0.290 39.298 39.000 0.014 0.000 1.119 181 F HN 0.352 nan 8.300 nan 0.000 0.562 182 L N 3.873 124.848 121.223 -0.413 0.000 3.730 182 L HA -0.230 4.109 4.340 -0.001 0.000 0.410 182 L C -0.199 176.484 176.870 -0.312 0.000 1.234 182 L CA 0.022 54.580 54.840 -0.470 0.000 0.911 182 L CB -2.571 38.973 42.059 -0.859 0.000 1.942 182 L HN 0.693 nan 8.230 nan 0.000 0.860 183 T N -0.064 114.443 114.554 -0.079 0.000 2.851 183 T HA 0.274 4.623 4.350 -0.001 0.000 0.298 183 T C 0.465 175.158 174.700 -0.012 0.000 0.977 183 T CA -0.328 61.738 62.100 -0.056 0.000 1.126 183 T CB 1.633 70.506 68.868 0.009 0.000 0.916 183 T HN 0.144 nan 8.240 nan 0.000 0.529 184 E N 1.540 121.688 120.200 -0.086 0.000 2.418 184 E HA 0.270 4.619 4.350 -0.001 0.000 0.261 184 E C -1.235 175.481 176.600 0.194 0.000 1.070 184 E CA 0.174 56.555 56.400 -0.033 0.000 0.931 184 E CB 0.341 29.989 29.700 -0.087 0.000 0.954 184 E HN 0.553 nan 8.360 nan 0.000 0.439 185 Y N 2.179 122.535 120.300 0.092 0.000 2.534 185 Y HA 0.273 4.822 4.550 -0.001 0.000 0.345 185 Y C 0.427 176.359 175.900 0.053 0.000 1.031 185 Y CA -0.570 57.575 58.100 0.075 0.000 1.022 185 Y CB 1.362 39.883 38.460 0.102 0.000 1.292 185 Y HN 0.275 nan 8.280 nan 0.000 0.459 186 V N 0.737 120.415 119.914 -0.393 0.000 2.672 186 V HA 0.486 4.605 4.120 -0.001 0.000 0.242 186 V C 0.987 176.981 176.094 -0.167 0.000 1.059 186 V CA 0.643 62.799 62.300 -0.240 0.000 1.081 186 V CB -0.948 30.710 31.823 -0.275 0.000 0.752 186 V HN 0.804 nan 8.190 nan 0.000 0.472 187 A N 1.568 124.230 122.820 -0.263 0.000 2.492 187 A HA 0.356 4.675 4.320 -0.001 0.000 0.236 187 A C 0.746 178.400 177.584 0.116 0.000 1.078 187 A CA 0.739 52.767 52.037 -0.015 0.000 0.773 187 A CB -0.645 18.436 19.000 0.135 0.000 1.023 187 A HN 0.587 nan 8.150 nan 0.000 0.504 188 T N 1.716 116.334 114.554 0.106 0.000 2.908 188 T HA 0.049 4.399 4.350 -0.001 0.000 0.301 188 T C 1.588 176.386 174.700 0.163 0.000 1.019 188 T CA 0.378 62.537 62.100 0.099 0.000 1.152 188 T CB 0.386 69.334 68.868 0.132 0.000 0.966 188 T HN 0.721 nan 8.240 nan 0.000 0.540 189 R N 2.008 122.531 120.500 0.037 0.000 2.073 189 R HA -0.098 4.241 4.340 -0.001 0.000 0.234 189 R C 1.519 177.925 176.300 0.177 0.000 1.134 189 R CA 1.553 57.699 56.100 0.077 0.000 0.952 189 R CB -0.083 30.236 30.300 0.033 0.000 0.850 189 R HN 0.700 nan 8.270 nan 0.000 0.433 190 W N -0.215 121.053 121.300 -0.054 0.000 2.468 190 W HA -0.113 4.547 4.660 -0.001 0.000 0.262 190 W C 0.749 177.028 176.519 -0.401 0.000 1.241 190 W CA 0.510 57.680 57.345 -0.292 0.000 1.232 190 W CB -0.534 28.612 29.460 -0.524 0.000 1.124 190 W HN 0.251 nan 8.180 nan 0.000 0.597 191 Y N -0.709 119.826 120.300 0.393 0.000 2.584 191 Y HA 0.287 4.836 4.550 -0.001 0.000 0.254 191 Y C 0.880 177.016 175.900 0.394 0.000 1.177 191 Y CA -0.695 57.635 58.100 0.383 0.000 1.216 191 Y CB -0.272 38.342 38.460 0.255 0.000 1.172 191 Y HN -0.364 nan 8.280 nan 0.000 0.529 192 R N 1.300 121.994 120.500 0.323 0.000 2.438 192 R HA 0.527 4.866 4.340 -0.001 0.000 0.287 192 R C 0.321 176.489 176.300 -0.220 0.000 1.077 192 R CA -0.291 55.855 56.100 0.077 0.000 1.034 192 R CB 0.728 30.991 30.300 -0.062 0.000 0.993 192 R HN 0.185 nan 8.270 nan 0.000 0.459 193 A N 5.035 127.538 122.820 -0.529 0.000 2.386 193 A HA 0.192 4.511 4.320 -0.001 0.000 0.248 193 A C -1.362 175.615 177.584 -1.011 0.000 1.082 193 A CA -1.297 49.946 52.037 -1.323 0.000 0.789 193 A CB 0.025 18.556 19.000 -0.782 0.000 1.025 193 A HN 0.580 nan 8.150 nan 0.000 0.490 194 P HA -0.210 nan 4.420 nan 0.000 0.218 194 P C 0.983 177.966 177.300 -0.530 0.000 1.148 194 P CA 1.601 64.276 63.100 -0.708 0.000 0.822 194 P CB 0.035 31.344 31.700 -0.652 0.000 0.784 195 E N 0.461 120.305 120.200 -0.594 0.000 2.268 195 E HA -0.115 4.234 4.350 -0.001 0.000 0.195 195 E C 2.098 178.501 176.600 -0.328 0.000 0.995 195 E CA 0.654 56.807 56.400 -0.411 0.000 0.836 195 E CB -1.172 28.285 29.700 -0.404 0.000 0.763 195 E HN 0.294 nan 8.360 nan 0.000 0.491 196 I N 0.567 120.879 120.570 -0.431 0.000 2.208 196 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 196 I C 2.158 178.098 176.117 -0.295 0.000 1.097 196 I CA 1.353 62.368 61.300 -0.474 0.000 1.363 196 I CB -0.214 37.337 38.000 -0.748 0.000 1.051 196 I HN 0.071 nan 8.210 nan 0.000 0.413 197 M N -0.575 118.850 119.600 -0.292 0.000 2.562 197 M HA 0.004 4.483 4.480 -0.001 0.000 0.257 197 M C 1.677 178.029 176.300 0.086 0.000 1.099 197 M CA 1.310 56.507 55.300 -0.172 0.000 1.099 197 M CB -0.090 32.302 32.600 -0.346 0.000 1.427 197 M HN 0.157 nan 8.290 nan 0.000 0.489 198 L N -0.945 120.316 121.223 0.063 0.000 2.453 198 L HA 0.176 4.515 4.340 -0.001 0.000 0.190 198 L C 1.036 178.005 176.870 0.164 0.000 1.093 198 L CA 0.922 55.885 54.840 0.204 0.000 0.834 198 L CB 0.016 42.136 42.059 0.101 0.000 1.090 198 L HN 0.494 nan 8.230 nan 0.000 0.489 199 N N -2.404 116.321 118.700 0.042 0.000 2.093 199 N HA 0.015 4.754 4.740 -0.001 0.000 0.226 199 N C -0.240 175.253 175.510 -0.028 0.000 1.388 199 N CA -0.201 52.883 53.050 0.056 0.000 0.752 199 N CB 0.704 39.259 38.487 0.114 0.000 1.240 199 N HN -0.003 nan 8.380 nan 0.000 0.529 200 S N 0.353 115.978 115.700 -0.125 0.000 2.513 200 S HA 0.371 4.840 4.470 -0.001 0.000 0.299 200 S C 0.371 174.826 174.600 -0.241 0.000 1.087 200 S CA -0.620 57.453 58.200 -0.212 0.000 1.012 200 S CB 1.788 64.830 63.200 -0.264 0.000 1.044 200 S HN 0.251 nan 8.310 nan 0.000 0.485 201 K N 2.310 122.525 120.400 -0.310 0.000 2.444 201 K HA 0.203 4.522 4.320 -0.001 0.000 0.193 201 K C 0.989 177.434 176.600 -0.259 0.000 1.024 201 K CA 0.520 56.558 56.287 -0.415 0.000 1.077 201 K CB 0.035 31.960 32.500 -0.959 0.000 0.833 201 K HN 1.024 nan 8.250 nan 0.000 0.517 202 G N 1.354 110.050 108.800 -0.173 0.000 2.225 202 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.264 202 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.264 202 G C 0.077 175.145 174.900 0.281 0.000 1.060 202 G CA -0.142 44.991 45.100 0.054 0.000 0.833 202 G HN 0.545 nan 8.290 nan 0.000 0.498 203 Y N 0.211 120.514 120.300 0.005 0.000 2.555 203 Y HA 0.245 4.795 4.550 -0.001 0.000 0.259 203 Y C 1.670 177.541 175.900 -0.049 0.000 1.179 203 Y CA 0.118 58.215 58.100 -0.005 0.000 1.230 203 Y CB 0.810 39.294 38.460 0.040 0.000 1.146 203 Y HN 0.506 nan 8.280 nan 0.000 0.526 204 T N -3.728 110.868 114.554 0.069 0.000 2.932 204 T HA 0.297 4.646 4.350 -0.001 0.000 0.289 204 T C 0.619 175.273 174.700 -0.077 0.000 1.039 204 T CA -0.928 61.154 62.100 -0.029 0.000 1.024 204 T CB 2.379 71.203 68.868 -0.073 0.000 1.090 204 T HN 0.017 nan 8.240 nan 0.000 0.496 205 K N 0.677 120.977 120.400 -0.168 0.000 2.209 205 K HA -0.076 4.243 4.320 -0.001 0.000 0.204 205 K C 2.454 179.015 176.600 -0.065 0.000 1.048 205 K CA 1.390 57.489 56.287 -0.314 0.000 0.940 205 K CB -0.222 31.953 32.500 -0.542 0.000 0.729 205 K HN 0.764 nan 8.250 nan 0.000 0.451 206 S N 1.166 116.841 115.700 -0.040 0.000 2.469 206 S HA -0.162 4.307 4.470 -0.001 0.000 0.238 206 S C 1.885 176.526 174.600 0.069 0.000 0.998 206 S CA 0.817 59.027 58.200 0.016 0.000 0.957 206 S CB -0.443 62.721 63.200 -0.060 0.000 0.764 206 S HN 0.335 nan 8.310 nan 0.000 0.514 207 I N 1.601 122.200 120.570 0.047 0.000 2.315 207 I HA -0.171 3.999 4.170 -0.001 0.000 0.248 207 I C 1.502 177.731 176.117 0.185 0.000 1.117 207 I CA 1.673 63.024 61.300 0.084 0.000 1.404 207 I CB -0.118 37.920 38.000 0.063 0.000 1.071 207 I HN 0.117 nan 8.210 nan 0.000 0.419 208 D N 0.692 121.211 120.400 0.198 0.000 2.149 208 D HA -0.098 4.541 4.640 -0.001 0.000 0.201 208 D C 2.248 178.644 176.300 0.161 0.000 0.972 208 D CA 0.946 55.066 54.000 0.199 0.000 0.835 208 D CB -0.010 40.951 40.800 0.269 0.000 0.966 208 D HN 0.285 nan 8.370 nan 0.000 0.476 209 I N 0.599 121.279 120.570 0.183 0.000 2.208 209 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 209 I C 2.365 178.562 176.117 0.134 0.000 1.097 209 I CA 0.803 62.178 61.300 0.125 0.000 1.363 209 I CB -1.035 37.041 38.000 0.126 0.000 1.051 209 I HN 0.295 nan 8.210 nan 0.000 0.413 210 W N 2.026 123.351 121.300 0.043 0.000 2.335 210 W HA -0.231 4.428 4.660 -0.002 0.000 0.311 210 W C 2.548 179.133 176.519 0.109 0.000 1.213 210 W CA 1.859 59.243 57.345 0.065 0.000 1.274 210 W CB -0.279 29.207 29.460 0.043 0.000 1.148 210 W HN 0.101 nan 8.180 nan 0.000 0.498 211 S N 0.785 116.664 115.700 0.298 0.000 2.370 211 S HA -0.195 4.274 4.470 -0.001 0.000 0.226 211 S C 1.813 176.458 174.600 0.074 0.000 1.033 211 S CA 1.740 60.090 58.200 0.250 0.000 1.011 211 S CB -0.761 62.567 63.200 0.212 0.000 0.852 211 S HN 0.136 nan 8.310 nan 0.000 0.457 212 V N 1.685 121.595 119.914 -0.005 0.000 2.407 212 V HA -0.126 3.993 4.120 -0.001 0.000 0.248 212 V C 2.599 178.621 176.094 -0.120 0.000 1.055 212 V CA 1.794 64.050 62.300 -0.072 0.000 1.049 212 V CB -1.505 30.267 31.823 -0.085 0.000 0.662 212 V HN 0.587 nan 8.190 nan 0.000 0.455 213 G N -1.058 107.633 108.800 -0.181 0.000 2.418 213 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.217 213 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.217 213 G C 1.720 176.444 174.900 -0.293 0.000 1.158 213 G CA 1.327 46.245 45.100 -0.303 0.000 0.771 213 G HN 0.541 nan 8.290 nan 0.000 0.545 214 C N 0.384 119.552 119.300 -0.220 0.000 2.425 214 C HA 0.066 4.525 4.460 -0.001 0.000 0.277 214 C C 2.834 177.846 174.990 0.036 0.000 1.280 214 C CA 0.384 59.362 59.018 -0.066 0.000 1.744 214 C CB -0.935 26.911 27.740 0.178 0.000 1.989 214 C HN 0.473 nan 8.230 nan 0.000 0.491 215 I N 0.166 120.769 120.570 0.055 0.000 2.315 215 I HA -0.189 3.980 4.170 -0.001 0.000 0.248 215 I C 2.584 178.670 176.117 -0.051 0.000 1.117 215 I CA 1.191 62.512 61.300 0.035 0.000 1.404 215 I CB -0.523 37.458 38.000 -0.033 0.000 1.071 215 I HN 0.351 nan 8.210 nan 0.000 0.419 216 L N 0.949 122.093 121.223 -0.131 0.000 2.017 216 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 216 L C 2.823 179.512 176.870 -0.301 0.000 1.073 216 L CA 1.930 56.648 54.840 -0.203 0.000 0.745 216 L CB -0.421 41.472 42.059 -0.277 0.000 0.894 216 L HN 0.256 nan 8.230 nan 0.000 0.432 217 A N -0.499 122.107 122.820 -0.356 0.000 1.908 217 A HA -0.307 4.012 4.320 -0.001 0.000 0.218 217 A C 2.142 179.572 177.584 -0.256 0.000 1.181 217 A CA 2.055 53.808 52.037 -0.474 0.000 0.627 217 A CB -0.605 18.226 19.000 -0.282 0.000 0.818 217 A HN 0.602 nan 8.150 nan 0.000 0.445 218 E N -0.843 119.296 120.200 -0.103 0.000 2.150 218 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 218 E C 2.012 178.605 176.600 -0.012 0.000 0.985 218 E CA 0.993 57.391 56.400 -0.004 0.000 0.814 218 E CB -0.160 29.592 29.700 0.087 0.000 0.752 218 E HN 0.660 nan 8.360 nan 0.000 0.466 219 M N 0.107 119.679 119.600 -0.046 0.000 2.296 219 M HA -0.118 4.361 4.480 -0.001 0.000 0.265 219 M C 2.000 178.254 176.300 -0.077 0.000 1.064 219 M CA 0.938 56.220 55.300 -0.030 0.000 1.109 219 M CB 0.015 32.615 32.600 0.000 0.000 1.396 219 M HN 0.212 nan 8.290 nan 0.000 0.430 220 L N -0.723 120.402 121.223 -0.162 0.000 2.217 220 L HA -0.102 4.237 4.340 -0.001 0.000 0.211 220 L C 2.117 179.008 176.870 0.035 0.000 1.107 220 L CA 1.153 55.893 54.840 -0.166 0.000 0.783 220 L CB -0.257 41.489 42.059 -0.522 0.000 0.919 220 L HN 0.376 nan 8.230 nan 0.000 0.442 221 S N -3.597 112.157 115.700 0.090 0.000 2.787 221 S HA 0.118 4.587 4.470 -0.001 0.000 0.255 221 S C 0.558 175.218 174.600 0.100 0.000 1.051 221 S CA -0.119 58.183 58.200 0.169 0.000 1.124 221 S CB 0.118 63.497 63.200 0.299 0.000 1.104 221 S HN 0.367 nan 8.310 nan 0.000 0.623 222 N N 0.976 119.714 118.700 0.063 0.000 2.741 222 N HA -0.158 4.582 4.740 -0.001 0.000 0.250 222 N C -0.683 174.846 175.510 0.031 0.000 1.115 222 N CA 1.026 54.101 53.050 0.042 0.000 0.724 222 N CB -1.018 37.498 38.487 0.047 0.000 1.090 222 N HN 0.612 nan 8.380 nan 0.000 0.558 223 R N -0.840 119.681 120.500 0.035 0.000 2.651 223 R HA 0.447 4.786 4.340 -0.001 0.000 0.278 223 R C -2.883 173.401 176.300 -0.026 0.000 1.010 223 R CA -1.864 54.233 56.100 -0.004 0.000 0.896 223 R CB 1.652 31.939 30.300 -0.022 0.000 1.211 223 R HN -0.153 nan 8.270 nan 0.000 0.456 224 P HA -0.011 nan 4.420 nan 0.000 0.264 224 P C 0.310 177.460 177.300 -0.250 0.000 1.193 224 P CA 0.189 63.191 63.100 -0.164 0.000 0.763 224 P CB 0.588 32.047 31.700 -0.402 0.000 0.810 225 I N 2.416 122.816 120.570 -0.283 0.000 2.500 225 I HA -0.015 4.154 4.170 -0.001 0.000 0.252 225 I C 0.060 175.826 176.117 -0.584 0.000 1.142 225 I CA 1.000 62.030 61.300 -0.450 0.000 1.451 225 I CB 0.159 37.776 38.000 -0.637 0.000 1.093 225 I HN 0.152 nan 8.210 nan 0.000 0.430 226 F N 2.802 122.669 119.950 -0.138 0.000 2.550 226 F HA 0.389 4.915 4.527 -0.002 0.000 0.348 226 F C -2.238 173.222 175.800 -0.567 0.000 1.219 226 F CA -1.953 55.944 58.000 -0.171 0.000 1.203 226 F CB 0.619 39.641 39.000 0.038 0.000 1.436 226 F HN -0.037 nan 8.300 nan 0.000 0.541 227 P HA 0.119 nan 4.420 nan 0.000 0.225 227 P C 0.526 177.211 177.300 -1.024 0.000 1.813 227 P CA 0.216 62.467 63.100 -1.415 0.000 1.013 227 P CB 0.324 31.325 31.700 -1.164 0.000 1.961 228 G N 1.831 110.258 108.800 -0.621 0.000 2.491 228 G HA2 0.037 3.996 3.960 -0.001 0.000 0.242 228 G HA3 0.037 3.996 3.960 -0.001 0.000 0.242 228 G C 0.708 175.658 174.900 0.083 0.000 1.266 228 G CA -0.443 44.481 45.100 -0.295 0.000 0.844 228 G HN 0.233 nan 8.290 nan 0.000 0.571 229 K N 0.253 120.632 120.400 -0.035 0.000 2.361 229 K HA 0.113 4.433 4.320 -0.001 0.000 0.194 229 K C 0.430 177.111 176.600 0.136 0.000 1.032 229 K CA 0.401 56.747 56.287 0.097 0.000 1.048 229 K CB 0.219 32.794 32.500 0.125 0.000 0.842 229 K HN 0.838 nan 8.250 nan 0.000 0.526 230 H N -3.682 115.490 119.070 0.170 0.000 2.981 230 H HA 0.014 4.569 4.556 -0.001 0.000 0.327 230 H C 0.121 175.549 175.328 0.167 0.000 1.342 230 H CA -0.826 55.315 56.048 0.155 0.000 1.123 230 H CB 0.258 30.099 29.762 0.132 0.000 1.851 230 H HN -0.154 nan 8.280 nan 0.000 0.531 231 Y N 1.035 121.450 120.300 0.192 0.000 2.002 231 Y HA -0.303 4.246 4.550 -0.002 0.000 0.268 231 Y C 2.407 178.345 175.900 0.062 0.000 1.177 231 Y CA 2.679 60.829 58.100 0.085 0.000 1.111 231 Y CB -0.238 38.239 38.460 0.029 0.000 0.952 231 Y HN 0.581 nan 8.280 nan 0.000 0.491 232 L N -0.274 121.136 121.223 0.311 0.000 2.240 232 L HA -0.125 4.214 4.340 -0.001 0.000 0.211 232 L C 1.901 178.843 176.870 0.121 0.000 1.106 232 L CA 1.605 56.540 54.840 0.159 0.000 0.793 232 L CB -0.432 41.731 42.059 0.173 0.000 0.927 232 L HN 0.311 nan 8.230 nan 0.000 0.446 233 D N -0.613 119.852 120.400 0.109 0.000 2.221 233 D HA -0.277 4.362 4.640 -0.001 0.000 0.204 233 D C 2.058 178.423 176.300 0.109 0.000 0.982 233 D CA 0.928 54.923 54.000 -0.008 0.000 0.857 233 D CB 0.240 40.720 40.800 -0.533 0.000 0.934 233 D HN 0.216 nan 8.370 nan 0.000 0.475 234 Q N -0.231 119.583 119.800 0.023 0.000 2.050 234 Q HA -0.082 4.257 4.340 -0.001 0.000 0.202 234 Q C 1.986 177.994 176.000 0.013 0.000 0.980 234 Q CA 1.041 56.855 55.803 0.019 0.000 0.840 234 Q CB -0.658 28.041 28.738 -0.064 0.000 0.898 234 Q HN 0.393 nan 8.270 nan 0.000 0.424 235 L N 0.656 121.862 121.223 -0.028 0.000 2.046 235 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 235 L C 1.466 178.376 176.870 0.066 0.000 1.077 235 L CA 1.902 56.741 54.840 -0.001 0.000 0.747 235 L CB -0.863 41.232 42.059 0.059 0.000 0.896 235 L HN 0.240 nan 8.230 nan 0.000 0.432 236 N N -1.040 117.724 118.700 0.107 0.000 2.166 236 N HA -0.188 4.551 4.740 -0.001 0.000 0.186 236 N C 1.867 177.388 175.510 0.018 0.000 1.019 236 N CA 1.459 54.553 53.050 0.074 0.000 0.856 236 N CB -0.516 38.013 38.487 0.070 0.000 0.993 236 N HN 0.543 nan 8.380 nan 0.000 0.426 237 H N 0.457 119.540 119.070 0.022 0.000 2.321 237 H HA 0.018 4.573 4.556 -0.001 0.000 0.300 237 H C 2.166 177.536 175.328 0.071 0.000 1.087 237 H CA 1.057 57.154 56.048 0.082 0.000 1.319 237 H CB -0.067 29.774 29.762 0.132 0.000 1.379 237 H HN 0.195 nan 8.280 nan 0.000 0.501 238 I N 0.818 121.347 120.570 -0.068 0.000 2.163 238 I HA -0.284 3.886 4.170 -0.001 0.000 0.243 238 I C 2.384 178.492 176.117 -0.016 0.000 1.085 238 I CA 1.051 62.117 61.300 -0.390 0.000 1.347 238 I CB -0.224 37.542 38.000 -0.390 0.000 1.044 238 I HN 0.135 nan 8.210 nan 0.000 0.408 239 L N 0.247 121.482 121.223 0.020 0.000 2.291 239 L HA -0.056 4.283 4.340 -0.001 0.000 0.214 239 L C 2.525 179.396 176.870 0.002 0.000 1.120 239 L CA 0.987 55.838 54.840 0.018 0.000 0.799 239 L CB -0.951 41.108 42.059 -0.000 0.000 0.925 239 L HN 0.315 nan 8.230 nan 0.000 0.446 240 G N -0.098 108.711 108.800 0.014 0.000 2.509 240 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.218 240 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.218 240 G C 1.452 176.349 174.900 -0.005 0.000 1.124 240 G CA 0.349 45.439 45.100 -0.017 0.000 0.776 240 G HN 0.179 nan 8.290 nan 0.000 0.547 241 I N -0.507 120.106 120.570 0.072 0.000 3.136 241 I HA 0.204 4.374 4.170 -0.001 0.000 0.262 241 I C 2.213 178.285 176.117 -0.076 0.000 1.132 241 I CA 0.308 61.621 61.300 0.022 0.000 1.450 241 I CB -0.773 37.370 38.000 0.238 0.000 1.315 241 I HN 0.007 nan 8.210 nan 0.000 0.460 242 L N 0.969 122.224 121.223 0.052 0.000 2.291 242 L HA 0.216 4.555 4.340 -0.001 0.000 0.214 242 L C 1.227 178.084 176.870 -0.023 0.000 1.120 242 L CA 0.972 55.840 54.840 0.046 0.000 0.799 242 L CB -1.167 41.025 42.059 0.221 0.000 0.925 242 L HN 0.448 nan 8.230 nan 0.000 0.446 243 G N -1.573 107.202 108.800 -0.043 0.000 2.757 243 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.638 243 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.638 243 G C -0.204 174.649 174.900 -0.079 0.000 1.344 243 G CA -0.457 44.602 45.100 -0.068 0.000 0.855 243 G HN 0.098 nan 8.290 nan 0.000 0.537 244 S N 2.565 118.242 115.700 -0.038 0.000 2.549 244 S HA 0.445 4.914 4.470 -0.001 0.000 0.286 244 S C -1.333 173.159 174.600 -0.179 0.000 1.314 244 S CA 0.060 58.215 58.200 -0.076 0.000 1.062 244 S CB 0.881 64.125 63.200 0.072 0.000 0.865 244 S HN 0.767 nan 8.310 nan 0.000 0.498 245 P HA 0.109 nan 4.420 nan 0.000 0.268 245 P C -0.050 177.126 177.300 -0.208 0.000 1.205 245 P CA -0.392 62.438 63.100 -0.451 0.000 0.771 245 P CB 0.393 31.603 31.700 -0.816 0.000 0.858 246 S N 1.335 116.962 115.700 -0.123 0.000 2.589 246 S HA -0.031 4.438 4.470 -0.001 0.000 0.265 246 S C 1.409 175.977 174.600 -0.052 0.000 1.342 246 S CA -0.141 58.021 58.200 -0.062 0.000 1.005 246 S CB 0.572 63.764 63.200 -0.012 0.000 0.909 246 S HN 0.471 nan 8.310 nan 0.000 0.555 247 Q N 0.628 120.401 119.800 -0.045 0.000 2.096 247 Q HA -0.185 4.154 4.340 -0.001 0.000 0.204 247 Q C 2.041 178.038 176.000 -0.006 0.000 0.982 247 Q CA 2.352 58.135 55.803 -0.034 0.000 0.850 247 Q CB -0.498 28.218 28.738 -0.035 0.000 0.901 247 Q HN 0.918 nan 8.270 nan 0.000 0.422 248 E N -0.580 119.625 120.200 0.008 0.000 2.058 248 E HA -0.224 4.125 4.350 -0.001 0.000 0.194 248 E C 1.105 177.739 176.600 0.056 0.000 0.997 248 E CA 1.540 57.957 56.400 0.029 0.000 0.801 248 E CB -0.064 29.658 29.700 0.037 0.000 0.746 248 E HN 0.449 nan 8.360 nan 0.000 0.450 249 D N 0.243 120.691 120.400 0.080 0.000 2.144 249 D HA -0.125 4.515 4.640 -0.001 0.000 0.200 249 D C 1.907 178.303 176.300 0.159 0.000 0.978 249 D CA 0.406 54.503 54.000 0.161 0.000 0.833 249 D CB -0.146 40.790 40.800 0.228 0.000 0.961 249 D HN 0.157 nan 8.370 nan 0.000 0.470 250 L N 1.157 122.423 121.223 0.071 0.000 2.046 250 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 250 L C 1.634 178.534 176.870 0.050 0.000 1.077 250 L CA 1.517 56.388 54.840 0.052 0.000 0.747 250 L CB -0.862 41.190 42.059 -0.011 0.000 0.896 250 L HN 0.077 nan 8.230 nan 0.000 0.432 251 N N -1.999 116.722 118.700 0.034 0.000 2.364 251 N HA -0.184 4.555 4.740 -0.001 0.000 0.183 251 N C 1.697 177.224 175.510 0.029 0.000 1.022 251 N CA 1.143 54.206 53.050 0.021 0.000 0.883 251 N CB -0.143 38.350 38.487 0.010 0.000 0.965 251 N HN 0.368 nan 8.380 nan 0.000 0.438 252 C N 0.750 120.083 119.300 0.055 0.000 2.456 252 C HA 0.115 4.574 4.460 -0.001 0.000 0.279 252 C C 1.119 176.157 174.990 0.080 0.000 1.427 252 C CA -0.256 58.795 59.018 0.055 0.000 1.778 252 C CB -0.841 26.948 27.740 0.081 0.000 1.842 252 C HN 0.307 nan 8.230 nan 0.000 0.531 253 I N 1.444 122.068 120.570 0.089 0.000 2.294 253 I HA 0.094 4.263 4.170 -0.001 0.000 0.295 253 I C 1.118 177.260 176.117 0.042 0.000 1.098 253 I CA 0.006 61.357 61.300 0.086 0.000 1.277 253 I CB 0.650 38.710 38.000 0.100 0.000 1.434 253 I HN 0.124 nan 8.210 nan 0.000 0.498 254 I N 5.697 126.283 120.570 0.026 0.000 2.584 254 I HA -0.026 4.143 4.170 -0.001 0.000 0.255 254 I C 1.412 177.524 176.117 -0.008 0.000 1.145 254 I CA 0.698 61.992 61.300 -0.009 0.000 1.462 254 I CB -0.172 37.800 38.000 -0.047 0.000 1.102 254 I HN 0.555 nan 8.210 nan 0.000 0.433 255 N N 1.654 120.359 118.700 0.009 0.000 2.411 255 N HA -0.092 4.647 4.740 -0.001 0.000 0.265 255 N C 1.118 176.622 175.510 -0.011 0.000 1.266 255 N CA 0.303 53.360 53.050 0.012 0.000 0.889 255 N CB 0.710 39.226 38.487 0.049 0.000 1.069 255 N HN 0.385 nan 8.380 nan 0.000 0.476 256 L N 4.344 125.558 121.223 -0.015 0.000 2.056 256 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 256 L C 2.366 179.194 176.870 -0.070 0.000 1.078 256 L CA 1.288 56.109 54.840 -0.032 0.000 0.749 256 L CB -0.153 41.896 42.059 -0.017 0.000 0.901 256 L HN 0.617 nan 8.230 nan 0.000 0.433 257 K N -0.406 119.955 120.400 -0.065 0.000 2.057 257 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 257 K C 2.141 178.430 176.600 -0.518 0.000 1.049 257 K CA 1.338 57.536 56.287 -0.149 0.000 0.931 257 K CB -0.191 32.337 32.500 0.047 0.000 0.714 257 K HN 0.304 nan 8.250 nan 0.000 0.440 258 A N 1.502 124.070 122.820 -0.419 0.000 1.877 258 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 258 A C 2.117 179.552 177.584 -0.248 0.000 1.186 258 A CA 1.419 53.167 52.037 -0.481 0.000 0.620 258 A CB -0.458 18.497 19.000 -0.074 0.000 0.822 258 A HN 0.207 nan 8.150 nan 0.000 0.443 259 R N -0.225 120.200 120.500 -0.124 0.000 2.075 259 R HA -0.113 4.226 4.340 -0.001 0.000 0.232 259 R C 1.874 178.121 176.300 -0.088 0.000 1.126 259 R CA 1.768 57.830 56.100 -0.064 0.000 0.963 259 R CB -0.381 29.897 30.300 -0.036 0.000 0.858 259 R HN 0.721 nan 8.270 nan 0.000 0.435 260 N N -0.842 117.794 118.700 -0.107 0.000 2.270 260 N HA -0.189 4.550 4.740 -0.001 0.000 0.181 260 N C 1.463 176.917 175.510 -0.093 0.000 1.016 260 N CA 0.789 53.787 53.050 -0.087 0.000 0.870 260 N CB -0.120 38.330 38.487 -0.061 0.000 0.979 260 N HN 0.210 nan 8.380 nan 0.000 0.431 261 Y N 1.473 121.619 120.300 -0.258 0.000 2.165 261 Y HA -0.171 4.378 4.550 -0.001 0.000 0.286 261 Y C 1.901 177.742 175.900 -0.097 0.000 1.155 261 Y CA 1.194 59.176 58.100 -0.195 0.000 1.164 261 Y CB -0.309 37.927 38.460 -0.373 0.000 0.978 261 Y HN -0.017 nan 8.280 nan 0.000 0.513 262 L N 0.070 121.180 121.223 -0.188 0.000 2.046 262 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 262 L C 2.347 179.085 176.870 -0.219 0.000 1.077 262 L CA 1.569 56.288 54.840 -0.202 0.000 0.747 262 L CB -1.195 40.831 42.059 -0.055 0.000 0.896 262 L HN 0.334 nan 8.230 nan 0.000 0.432 263 L N -0.950 120.176 121.223 -0.162 0.000 2.275 263 L HA -0.154 4.186 4.340 -0.001 0.000 0.215 263 L C 2.399 179.184 176.870 -0.142 0.000 1.119 263 L CA 1.178 55.940 54.840 -0.130 0.000 0.790 263 L CB -0.533 41.471 42.059 -0.093 0.000 0.919 263 L HN 0.422 nan 8.230 nan 0.000 0.443 264 S N -0.920 114.665 115.700 -0.192 0.000 2.527 264 S HA 0.031 4.501 4.470 -0.001 0.000 0.222 264 S C 0.713 175.206 174.600 -0.179 0.000 0.985 264 S CA -0.148 57.954 58.200 -0.163 0.000 0.921 264 S CB -0.156 62.953 63.200 -0.152 0.000 0.772 264 S HN 0.062 nan 8.310 nan 0.000 0.529 265 L N 3.579 124.659 121.223 -0.238 0.000 2.371 265 L HA 0.486 4.825 4.340 -0.001 0.000 0.272 265 L C -1.875 174.933 176.870 -0.103 0.000 1.124 265 L CA -2.143 52.582 54.840 -0.192 0.000 0.816 265 L CB -0.204 41.713 42.059 -0.237 0.000 1.129 265 L HN 0.136 nan 8.230 nan 0.000 0.448 266 P HA -0.009 nan 4.420 nan 0.000 0.269 266 P C -0.335 176.971 177.300 0.009 0.000 1.215 266 P CA -0.221 62.864 63.100 -0.025 0.000 0.780 266 P CB 0.298 31.981 31.700 -0.029 0.000 0.898 267 H N 1.936 120.959 119.070 -0.077 0.000 2.928 267 H HA 0.107 4.662 4.556 -0.001 0.000 0.338 267 H C -0.362 174.922 175.328 -0.075 0.000 1.047 267 H CA 0.193 56.194 56.048 -0.079 0.000 1.435 267 H CB 0.441 30.163 29.762 -0.067 0.000 1.428 267 H HN 0.292 nan 8.280 nan 0.000 0.590 268 K N 4.286 124.546 120.400 -0.234 0.000 2.443 268 K HA 0.221 4.540 4.320 -0.001 0.000 0.252 268 K C -0.643 175.714 176.600 -0.404 0.000 0.933 268 K CA -1.027 55.064 56.287 -0.326 0.000 0.792 268 K CB 1.601 34.011 32.500 -0.149 0.000 1.185 268 K HN 0.639 nan 8.250 nan 0.000 0.425 269 N N 2.287 120.742 118.700 -0.407 0.000 2.503 269 N HA 0.039 4.779 4.740 -0.001 0.000 0.267 269 N C -0.265 175.148 175.510 -0.162 0.000 1.214 269 N CA -0.177 52.719 53.050 -0.256 0.000 0.959 269 N CB 0.851 39.212 38.487 -0.211 0.000 1.142 269 N HN 0.438 nan 8.380 nan 0.000 0.455 270 K N 0.473 120.800 120.400 -0.121 0.000 2.382 270 K HA 0.109 4.428 4.320 -0.001 0.000 0.275 270 K C -0.800 175.682 176.600 -0.196 0.000 1.009 270 K CA -0.276 55.920 56.287 -0.151 0.000 0.970 270 K CB 0.497 32.917 32.500 -0.134 0.000 0.934 270 K HN 0.185 nan 8.250 nan 0.000 0.479 271 V N 7.586 127.341 119.914 -0.264 0.000 2.368 271 V HA 0.208 4.327 4.120 -0.001 0.000 0.266 271 V C -1.949 173.894 176.094 -0.418 0.000 1.045 271 V CA -1.831 60.299 62.300 -0.285 0.000 0.899 271 V CB 0.735 32.400 31.823 -0.263 0.000 1.006 271 V HN 0.885 nan 8.190 nan 0.000 0.470 272 P HA -0.008 nan 4.420 nan 0.000 0.264 272 P C 0.301 177.482 177.300 -0.198 0.000 1.193 272 P CA 0.122 63.070 63.100 -0.253 0.000 0.763 272 P CB 0.598 32.238 31.700 -0.099 0.000 0.810 273 W N 2.381 123.711 121.300 0.049 0.000 2.342 273 W HA -0.202 4.457 4.660 -0.001 0.000 0.297 273 W C 2.238 178.819 176.519 0.102 0.000 1.213 273 W CA 1.179 58.591 57.345 0.111 0.000 1.251 273 W CB -1.000 28.548 29.460 0.147 0.000 1.136 273 W HN 0.408 nan 8.180 nan 0.000 0.526 274 N N 1.305 120.164 118.700 0.266 0.000 2.512 274 N HA -0.144 4.596 4.740 -0.001 0.000 0.183 274 N C 1.626 177.185 175.510 0.080 0.000 1.073 274 N CA 1.175 54.330 53.050 0.175 0.000 0.911 274 N CB -0.725 37.838 38.487 0.128 0.000 0.964 274 N HN 0.308 nan 8.380 nan 0.000 0.447 275 R N 0.341 120.852 120.500 0.017 0.000 2.100 275 R HA 0.183 4.523 4.340 -0.001 0.000 0.220 275 R C 2.099 178.325 176.300 -0.123 0.000 1.091 275 R CA 0.094 56.164 56.100 -0.050 0.000 0.986 275 R CB -0.094 30.159 30.300 -0.080 0.000 0.888 275 R HN 0.187 nan 8.270 nan 0.000 0.444 276 L N 0.112 121.210 121.223 -0.209 0.000 2.109 276 L HA 0.040 4.379 4.340 -0.001 0.000 0.207 276 L C 0.034 176.474 176.870 -0.718 0.000 1.086 276 L CA 0.963 55.487 54.840 -0.527 0.000 0.760 276 L CB 0.251 41.871 42.059 -0.731 0.000 0.910 276 L HN 0.093 nan 8.230 nan 0.000 0.437 277 F N -0.487 119.506 119.950 0.071 0.000 2.550 277 F HA 0.300 4.826 4.527 -0.001 0.000 0.348 277 F C -1.595 174.231 175.800 0.044 0.000 1.219 277 F CA -1.546 56.484 58.000 0.050 0.000 1.203 277 F CB 0.444 39.472 39.000 0.047 0.000 1.436 277 F HN -0.127 nan 8.300 nan 0.000 0.541 278 P HA -0.085 nan 4.420 nan 0.000 0.223 278 P C 0.511 177.868 177.300 0.095 0.000 1.151 278 P CA 1.220 64.373 63.100 0.089 0.000 0.787 278 P CB 0.431 32.156 31.700 0.041 0.000 0.788 279 N N -0.295 118.475 118.700 0.116 0.000 2.299 279 N HA 0.116 4.855 4.740 -0.001 0.000 0.187 279 N C 0.854 176.423 175.510 0.098 0.000 1.099 279 N CA 0.036 53.146 53.050 0.100 0.000 0.867 279 N CB 0.008 38.558 38.487 0.106 0.000 0.974 279 N HN 0.106 nan 8.380 nan 0.000 0.477 280 A N 0.756 123.642 122.820 0.110 0.000 2.386 280 A HA 0.064 4.383 4.320 -0.001 0.000 0.248 280 A C 0.378 177.982 177.584 0.032 0.000 1.082 280 A CA -0.381 51.687 52.037 0.051 0.000 0.789 280 A CB 0.305 19.318 19.000 0.021 0.000 1.025 280 A HN 0.146 nan 8.150 nan 0.000 0.490 281 D N 1.184 121.586 120.400 0.004 0.000 2.458 281 D HA 0.025 4.664 4.640 -0.001 0.000 0.243 281 D C 1.490 177.779 176.300 -0.019 0.000 1.146 281 D CA 0.746 54.763 54.000 0.028 0.000 0.877 281 D CB 0.911 41.775 40.800 0.108 0.000 1.176 281 D HN 0.549 nan 8.370 nan 0.000 0.461 282 S N 4.001 119.718 115.700 0.028 0.000 2.383 282 S HA -0.169 4.300 4.470 -0.001 0.000 0.227 282 S C 1.617 176.226 174.600 0.014 0.000 1.026 282 S CA 0.728 58.945 58.200 0.029 0.000 0.981 282 S CB -0.026 63.206 63.200 0.053 0.000 0.818 282 S HN 0.538 nan 8.310 nan 0.000 0.472 283 K N 1.619 122.053 120.400 0.057 0.000 2.097 283 K HA 0.103 4.422 4.320 -0.001 0.000 0.206 283 K C 2.515 179.055 176.600 -0.100 0.000 1.049 283 K CA 1.107 57.469 56.287 0.126 0.000 0.933 283 K CB -0.531 32.138 32.500 0.282 0.000 0.717 283 K HN 0.505 nan 8.250 nan 0.000 0.442 284 A N 1.297 123.825 122.820 -0.487 0.000 1.933 284 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 284 A C 2.045 179.260 177.584 -0.614 0.000 1.175 284 A CA 1.235 52.633 52.037 -1.066 0.000 0.628 284 A CB -0.530 17.821 19.000 -1.080 0.000 0.814 284 A HN 0.163 nan 8.150 nan 0.000 0.444 285 L N -1.002 119.998 121.223 -0.370 0.000 2.217 285 L HA -0.126 4.213 4.340 -0.001 0.000 0.211 285 L C 2.236 178.912 176.870 -0.324 0.000 1.107 285 L CA 1.548 56.187 54.840 -0.335 0.000 0.783 285 L CB -0.506 41.507 42.059 -0.078 0.000 0.919 285 L HN 0.462 nan 8.230 nan 0.000 0.442 286 D N 0.223 120.526 120.400 -0.162 0.000 2.144 286 D HA -0.207 4.432 4.640 -0.001 0.000 0.200 286 D C 2.070 178.255 176.300 -0.191 0.000 0.978 286 D CA 0.720 54.689 54.000 -0.051 0.000 0.833 286 D CB 0.219 41.103 40.800 0.139 0.000 0.961 286 D HN 0.074 nan 8.370 nan 0.000 0.470 287 L N 0.162 121.107 121.223 -0.463 0.000 2.072 287 L HA 0.048 4.387 4.340 -0.001 0.000 0.205 287 L C 1.972 178.553 176.870 -0.480 0.000 1.079 287 L CA 1.196 55.626 54.840 -0.684 0.000 0.752 287 L CB -0.965 40.557 42.059 -0.894 0.000 0.906 287 L HN 0.205 nan 8.230 nan 0.000 0.436 288 L N -0.020 120.864 121.223 -0.565 0.000 2.043 288 L HA -0.262 4.077 4.340 -0.001 0.000 0.212 288 L C 2.159 178.615 176.870 -0.690 0.000 1.075 288 L CA 2.385 56.818 54.840 -0.679 0.000 0.752 288 L CB -0.989 40.520 42.059 -0.916 0.000 0.891 288 L HN 0.515 nan 8.230 nan 0.000 0.432 289 D N -0.892 119.116 120.400 -0.652 0.000 2.117 289 D HA -0.220 4.419 4.640 -0.001 0.000 0.197 289 D C 2.082 178.360 176.300 -0.038 0.000 0.987 289 D CA 1.542 55.377 54.000 -0.276 0.000 0.829 289 D CB 0.015 40.838 40.800 0.037 0.000 0.961 289 D HN 0.374 nan 8.370 nan 0.000 0.460 290 K N -0.769 119.580 120.400 -0.086 0.000 2.155 290 K HA 0.006 4.325 4.320 -0.001 0.000 0.203 290 K C 2.147 178.741 176.600 -0.010 0.000 1.052 290 K CA 0.817 57.100 56.287 -0.006 0.000 0.948 290 K CB -0.002 32.492 32.500 -0.010 0.000 0.728 290 K HN 0.294 nan 8.250 nan 0.000 0.448 291 M N 0.293 119.829 119.600 -0.106 0.000 2.288 291 M HA -0.021 4.458 4.480 -0.001 0.000 0.266 291 M C 0.913 177.171 176.300 -0.071 0.000 1.072 291 M CA 1.049 56.296 55.300 -0.088 0.000 1.132 291 M CB 0.207 32.700 32.600 -0.179 0.000 1.386 291 M HN 0.015 nan 8.290 nan 0.000 0.432 292 L N 0.935 122.072 121.223 -0.144 0.000 3.035 292 L HA 0.186 4.525 4.340 -0.001 0.000 0.232 292 L C -0.249 176.824 176.870 0.339 0.000 1.341 292 L CA -0.360 54.389 54.840 -0.151 0.000 1.177 292 L CB -0.609 41.310 42.059 -0.232 0.000 1.555 292 L HN 0.021 nan 8.230 nan 0.000 0.473 293 T N -0.517 114.261 114.554 0.374 0.000 2.856 293 T HA 0.066 4.415 4.350 -0.001 0.000 0.292 293 T C 0.773 175.759 174.700 0.477 0.000 0.980 293 T CA -0.300 62.038 62.100 0.397 0.000 1.091 293 T CB 1.465 70.489 68.868 0.260 0.000 0.936 293 T HN 0.193 nan 8.240 nan 0.000 0.503 294 F N 3.232 123.356 119.950 0.290 0.000 2.075 294 F HA -0.044 4.482 4.527 -0.001 0.000 0.297 294 F C 1.341 177.188 175.800 0.078 0.000 1.113 294 F CA 1.039 59.137 58.000 0.163 0.000 1.218 294 F CB 0.053 39.120 39.000 0.112 0.000 0.984 294 F HN 0.443 nan 8.300 nan 0.000 0.472 295 N N 1.916 120.737 118.700 0.203 0.000 2.420 295 N HA 0.061 4.800 4.740 -0.001 0.000 0.262 295 N C -1.857 173.670 175.510 0.029 0.000 1.144 295 N CA -1.939 51.171 53.050 0.100 0.000 0.952 295 N CB 0.977 39.610 38.487 0.243 0.000 1.081 295 N HN 0.066 nan 8.380 nan 0.000 0.480 296 P HA -0.099 nan 4.420 nan 0.000 0.220 296 P C 0.316 177.500 177.300 -0.193 0.000 1.148 296 P CA 1.388 64.368 63.100 -0.199 0.000 0.803 296 P CB 0.183 31.666 31.700 -0.362 0.000 0.782 297 H N -0.040 119.040 119.070 0.018 0.000 2.495 297 H HA 0.082 4.638 4.556 -0.001 0.000 0.287 297 H C 1.779 177.139 175.328 0.054 0.000 1.033 297 H CA 1.074 57.143 56.048 0.035 0.000 1.307 297 H CB -0.257 29.527 29.762 0.037 0.000 1.401 297 H HN 0.191 nan 8.280 nan 0.000 0.555 298 K N 0.423 120.924 120.400 0.168 0.000 2.379 298 K HA 0.079 4.398 4.320 -0.001 0.000 0.194 298 K C 0.700 177.372 176.600 0.120 0.000 1.031 298 K CA -0.228 56.144 56.287 0.141 0.000 1.037 298 K CB 0.612 33.202 32.500 0.151 0.000 0.824 298 K HN 0.076 nan 8.250 nan 0.000 0.516 299 R N 2.045 122.609 120.500 0.106 0.000 2.623 299 R HA 0.088 4.427 4.340 -0.001 0.000 0.271 299 R C -0.032 176.320 176.300 0.086 0.000 1.043 299 R CA -0.049 56.116 56.100 0.108 0.000 1.083 299 R CB 0.298 30.665 30.300 0.110 0.000 0.974 299 R HN 0.087 nan 8.270 nan 0.000 0.436 300 I N 3.002 123.618 120.570 0.077 0.000 2.754 300 I HA -0.039 4.130 4.170 -0.001 0.000 0.285 300 I C 0.104 176.261 176.117 0.065 0.000 1.166 300 I CA 0.415 61.753 61.300 0.064 0.000 1.417 300 I CB 0.519 38.544 38.000 0.042 0.000 1.382 300 I HN 0.683 nan 8.210 nan 0.000 0.588 301 E N 4.750 124.991 120.200 0.069 0.000 2.280 301 E HA 0.082 4.431 4.350 -0.001 0.000 0.261 301 E C 0.548 177.195 176.600 0.078 0.000 1.088 301 E CA -0.548 55.901 56.400 0.083 0.000 0.915 301 E CB 1.917 31.665 29.700 0.081 0.000 1.141 301 E HN 0.586 nan 8.360 nan 0.000 0.433 302 V N 1.625 121.601 119.914 0.103 0.000 2.407 302 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 302 V C 1.567 177.693 176.094 0.054 0.000 1.055 302 V CA 2.109 64.444 62.300 0.059 0.000 1.049 302 V CB -0.322 31.520 31.823 0.032 0.000 0.662 302 V HN 0.628 nan 8.190 nan 0.000 0.455 303 E N -0.769 119.477 120.200 0.077 0.000 2.107 303 E HA -0.226 4.123 4.350 -0.001 0.000 0.191 303 E C 2.261 178.897 176.600 0.060 0.000 0.982 303 E CA 1.263 57.717 56.400 0.091 0.000 0.809 303 E CB -0.112 29.651 29.700 0.105 0.000 0.756 303 E HN 0.709 nan 8.360 nan 0.000 0.459 304 Q N 0.389 120.219 119.800 0.050 0.000 2.084 304 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 304 Q C 2.252 178.263 176.000 0.019 0.000 0.978 304 Q CA 1.344 57.166 55.803 0.031 0.000 0.844 304 Q CB -0.165 28.604 28.738 0.052 0.000 0.898 304 Q HN 0.225 nan 8.270 nan 0.000 0.426 305 A N 0.892 123.729 122.820 0.029 0.000 1.902 305 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 305 A C 2.066 179.669 177.584 0.030 0.000 1.181 305 A CA 1.124 53.176 52.037 0.024 0.000 0.623 305 A CB -0.694 18.305 19.000 -0.001 0.000 0.818 305 A HN 0.298 nan 8.150 nan 0.000 0.443 306 L N -0.897 120.335 121.223 0.015 0.000 2.131 306 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 306 L C 2.749 179.420 176.870 -0.331 0.000 1.092 306 L CA 1.014 55.879 54.840 0.040 0.000 0.759 306 L CB -0.272 41.902 42.059 0.191 0.000 0.903 306 L HN 0.431 nan 8.230 nan 0.000 0.435 307 A N -2.027 120.460 122.820 -0.556 0.000 2.238 307 A HA -0.071 4.248 4.320 -0.001 0.000 0.208 307 A C 0.708 178.075 177.584 -0.361 0.000 1.177 307 A CA -0.078 51.380 52.037 -0.965 0.000 0.804 307 A CB -0.819 17.834 19.000 -0.579 0.000 0.823 307 A HN 0.427 nan 8.150 nan 0.000 0.482 308 H N 0.082 119.025 119.070 -0.212 0.000 2.732 308 H HA 0.235 4.790 4.556 -0.001 0.000 0.351 308 H C -1.724 173.588 175.328 -0.027 0.000 1.090 308 H CA -1.076 54.929 56.048 -0.072 0.000 1.431 308 H CB 0.983 30.741 29.762 -0.007 0.000 1.447 308 H HN -0.024 nan 8.280 nan 0.000 0.582 309 P HA -0.228 nan 4.420 nan 0.000 0.218 309 P C 0.796 178.171 177.300 0.124 0.000 1.146 309 P CA 1.181 64.224 63.100 -0.095 0.000 0.813 309 P CB -0.120 31.465 31.700 -0.192 0.000 0.778 310 Y N 0.077 120.543 120.300 0.276 0.000 2.333 310 Y HA -0.083 4.466 4.550 -0.001 0.000 0.290 310 Y C 1.478 177.459 175.900 0.134 0.000 1.144 310 Y CA 1.299 59.518 58.100 0.199 0.000 1.228 310 Y CB -0.644 37.928 38.460 0.188 0.000 0.985 310 Y HN -0.116 nan 8.280 nan 0.000 0.542 311 L N 0.703 121.965 121.223 0.067 0.000 2.818 311 L HA 0.112 4.451 4.340 -0.001 0.000 0.243 311 L C 1.839 178.721 176.870 0.020 0.000 1.185 311 L CA 0.198 55.054 54.840 0.026 0.000 0.988 311 L CB -0.203 41.971 42.059 0.193 0.000 1.292 311 L HN 0.234 nan 8.230 nan 0.000 0.519 312 E N -0.116 120.068 120.200 -0.025 0.000 2.204 312 E HA -0.264 4.085 4.350 -0.001 0.000 0.195 312 E C 1.433 177.969 176.600 -0.108 0.000 0.990 312 E CA 0.914 57.308 56.400 -0.011 0.000 0.821 312 E CB -0.080 29.606 29.700 -0.023 0.000 0.750 312 E HN 0.585 nan 8.360 nan 0.000 0.477 313 Q N -0.489 119.151 119.800 -0.266 0.000 2.291 313 Q HA -0.113 4.226 4.340 -0.001 0.000 0.205 313 Q C 0.886 176.502 176.000 -0.640 0.000 0.970 313 Q CA 1.463 56.971 55.803 -0.493 0.000 0.876 313 Q CB -0.032 28.272 28.738 -0.724 0.000 0.935 313 Q HN 0.520 nan 8.270 nan 0.000 0.455 314 Y N -2.643 117.483 120.300 -0.290 0.000 2.483 314 Y HA 0.060 4.609 4.550 -0.001 0.000 0.258 314 Y C 0.244 175.913 175.900 -0.385 0.000 1.083 314 Y CA -0.831 56.941 58.100 -0.547 0.000 1.283 314 Y CB 0.471 38.176 38.460 -1.258 0.000 1.178 314 Y HN 0.017 nan 8.280 nan 0.000 0.515 315 Y N 3.021 123.243 120.300 -0.130 0.000 2.650 315 Y HA 0.178 4.727 4.550 -0.001 0.000 0.331 315 Y C -0.504 175.433 175.900 0.061 0.000 1.165 315 Y CA -0.345 57.790 58.100 0.059 0.000 1.473 315 Y CB 0.157 38.664 38.460 0.078 0.000 1.224 315 Y HN 0.094 nan 8.280 nan 0.000 0.533 316 D N 8.893 129.126 120.400 -0.279 0.000 2.445 316 D HA 0.191 4.831 4.640 -0.001 0.000 0.236 316 D C -2.381 173.766 176.300 -0.256 0.000 1.315 316 D CA -1.588 52.217 54.000 -0.325 0.000 0.924 316 D CB 1.251 41.995 40.800 -0.093 0.000 1.447 316 D HN 0.289 nan 8.370 nan 0.000 0.532 317 P HA -0.131 nan 4.420 nan 0.000 0.222 317 P C 1.165 178.441 177.300 -0.042 0.000 1.147 317 P CA 0.790 63.801 63.100 -0.147 0.000 0.790 317 P CB 0.173 31.801 31.700 -0.120 0.000 0.780 318 S N -1.288 114.373 115.700 -0.064 0.000 2.489 318 S HA -0.066 4.403 4.470 -0.001 0.000 0.228 318 S C 1.403 176.004 174.600 0.001 0.000 0.995 318 S CA 0.731 58.919 58.200 -0.021 0.000 0.934 318 S CB -0.799 62.383 63.200 -0.030 0.000 0.771 318 S HN -0.013 nan 8.310 nan 0.000 0.522 319 D N 1.426 121.831 120.400 0.010 0.000 2.463 319 D HA 0.199 4.838 4.640 -0.001 0.000 0.224 319 D C -0.566 175.780 176.300 0.077 0.000 1.174 319 D CA -0.108 53.916 54.000 0.039 0.000 0.829 319 D CB 0.101 40.933 40.800 0.052 0.000 0.993 319 D HN 0.511 nan 8.370 nan 0.000 0.497 320 E N 1.062 121.313 120.200 0.084 0.000 2.795 320 E HA 0.281 4.630 4.350 -0.001 0.000 0.226 320 E C -2.440 174.245 176.600 0.142 0.000 1.088 320 E CA -1.836 54.639 56.400 0.125 0.000 0.812 320 E CB 1.546 31.333 29.700 0.144 0.000 1.328 320 E HN 0.163 nan 8.360 nan 0.000 0.410 321 P HA 0.109 nan 4.420 nan 0.000 0.272 321 P C -0.234 177.244 177.300 0.296 0.000 1.223 321 P CA -0.141 63.078 63.100 0.198 0.000 0.784 321 P CB 0.608 32.411 31.700 0.172 0.000 0.923 322 I N -1.602 119.074 120.570 0.177 0.000 2.982 322 I HA 0.837 5.006 4.170 -0.001 0.000 0.312 322 I C -0.268 175.768 176.117 -0.135 0.000 1.041 322 I CA -1.748 59.560 61.300 0.012 0.000 1.053 322 I CB 1.801 39.780 38.000 -0.036 0.000 1.248 322 I HN 0.207 nan 8.210 nan 0.000 0.471 323 A N 1.836 124.317 122.820 -0.564 0.000 2.351 323 A HA 0.266 4.585 4.320 -0.001 0.000 0.257 323 A C 0.820 178.300 177.584 -0.173 0.000 1.087 323 A CA -0.253 51.459 52.037 -0.543 0.000 0.798 323 A CB 0.161 18.719 19.000 -0.736 0.000 1.033 323 A HN 0.912 nan 8.150 nan 0.000 0.488 324 E N 0.132 120.288 120.200 -0.072 0.000 2.152 324 E HA 0.165 4.514 4.350 -0.001 0.000 0.192 324 E C 0.500 177.071 176.600 -0.049 0.000 0.983 324 E CA 1.115 57.496 56.400 -0.032 0.000 0.818 324 E CB 0.036 29.735 29.700 -0.002 0.000 0.758 324 E HN 0.736 nan 8.360 nan 0.000 0.467 325 A N 1.273 124.050 122.820 -0.071 0.000 2.566 325 A HA 0.429 4.749 4.320 -0.001 0.000 0.297 325 A C -2.644 174.894 177.584 -0.076 0.000 1.059 325 A CA -1.333 50.662 52.037 -0.070 0.000 0.691 325 A CB 1.098 20.051 19.000 -0.078 0.000 1.282 325 A HN -0.147 nan 8.150 nan 0.000 0.401 326 P HA 0.523 nan 4.420 nan 0.000 0.286 326 P C -0.485 176.819 177.300 0.007 0.000 1.293 326 P CA -0.092 63.035 63.100 0.045 0.000 0.770 326 P CB 0.338 32.070 31.700 0.054 0.000 1.206 327 F N -0.549 119.411 119.950 0.017 0.000 2.348 327 F HA 0.304 4.830 4.527 -0.002 0.000 0.308 327 F C 1.963 177.777 175.800 0.023 0.000 1.175 327 F CA -0.064 57.943 58.000 0.012 0.000 1.080 327 F CB 0.292 39.284 39.000 -0.014 0.000 1.341 327 F HN 0.149 nan 8.300 nan 0.000 0.518 328 K N -0.096 120.471 120.400 0.279 0.000 2.353 328 K HA 0.265 4.584 4.320 -0.001 0.000 0.206 328 K C -0.714 176.058 176.600 0.285 0.000 1.191 328 K CA 0.497 56.897 56.287 0.188 0.000 0.897 328 K CB 0.668 33.245 32.500 0.128 0.000 1.283 328 K HN 0.462 nan 8.250 nan 0.000 0.477 333 L N 1.201 122.410 121.223 -0.023 0.000 2.607 333 L HA 0.177 4.516 4.340 -0.001 0.000 0.228 333 L C 0.808 177.655 176.870 -0.038 0.000 1.123 333 L CA 0.743 55.566 54.840 -0.028 0.000 0.890 333 L CB -0.549 41.486 42.059 -0.040 0.000 1.103 333 L HN 0.573 nan 8.230 nan 0.000 0.468 334 D N 0.046 120.424 120.400 -0.037 0.000 2.224 334 D HA -0.135 4.504 4.640 -0.001 0.000 0.205 334 D C 0.649 176.929 176.300 -0.034 0.000 0.965 334 D CA 1.042 55.017 54.000 -0.041 0.000 0.852 334 D CB 0.548 41.330 40.800 -0.029 0.000 0.947 334 D HN 0.212 nan 8.370 nan 0.000 0.494 335 D N 0.327 120.713 120.400 -0.024 0.000 3.068 335 D HA 0.214 4.854 4.640 -0.001 0.000 0.327 335 D C -0.822 175.470 176.300 -0.013 0.000 1.361 335 D CA -0.197 53.792 54.000 -0.018 0.000 0.877 335 D CB -0.368 40.424 40.800 -0.014 0.000 1.088 335 D HN 0.062 nan 8.370 nan 0.000 0.489 336 L N -0.687 120.527 121.223 -0.015 0.000 2.472 336 L HA 0.569 4.909 4.340 -0.001 0.000 0.260 336 L C -2.571 174.296 176.870 -0.005 0.000 0.963 336 L CA -2.284 52.553 54.840 -0.005 0.000 0.829 336 L CB 1.914 43.974 42.059 0.002 0.000 1.348 336 L HN -0.237 nan 8.230 nan 0.000 0.408 337 P HA 0.038 nan 4.420 nan 0.000 0.267 337 P C 0.199 177.515 177.300 0.027 0.000 1.200 337 P CA -0.439 62.669 63.100 0.013 0.000 0.772 337 P CB 0.728 32.438 31.700 0.016 0.000 0.855 338 K N 2.240 122.662 120.400 0.037 0.000 2.228 338 K HA -0.257 4.063 4.320 -0.001 0.000 0.205 338 K C 1.004 177.668 176.600 0.107 0.000 1.045 338 K CA 2.042 58.374 56.287 0.076 0.000 0.931 338 K CB -0.266 32.293 32.500 0.098 0.000 0.727 338 K HN 0.305 nan 8.250 nan 0.000 0.458 339 E N 0.627 120.867 120.200 0.067 0.000 2.033 339 E HA -0.092 4.257 4.350 -0.001 0.000 0.189 339 E C 1.855 178.476 176.600 0.036 0.000 0.979 339 E CA 1.105 57.531 56.400 0.044 0.000 0.802 339 E CB -0.179 29.532 29.700 0.017 0.000 0.763 339 E HN 0.264 nan 8.360 nan 0.000 0.449 340 K N 1.025 121.443 120.400 0.030 0.000 2.044 340 K HA -0.166 4.153 4.320 -0.001 0.000 0.210 340 K C 1.521 178.147 176.600 0.043 0.000 1.049 340 K CA 1.496 57.798 56.287 0.025 0.000 0.927 340 K CB -0.280 32.231 32.500 0.018 0.000 0.713 340 K HN 0.197 nan 8.250 nan 0.000 0.443 341 L N -0.531 120.728 121.223 0.060 0.000 2.592 341 L HA 0.340 4.679 4.340 -0.001 0.000 0.227 341 L C 1.768 178.722 176.870 0.140 0.000 1.127 341 L CA 0.750 55.638 54.840 0.080 0.000 0.884 341 L CB -0.548 41.546 42.059 0.058 0.000 1.065 341 L HN 0.033 nan 8.230 nan 0.000 0.457 342 K N 0.866 121.358 120.400 0.153 0.000 2.211 342 K HA -0.146 4.173 4.320 -0.001 0.000 0.203 342 K C 1.469 178.156 176.600 0.144 0.000 1.050 342 K CA 1.367 57.781 56.287 0.212 0.000 0.945 342 K CB 0.281 32.829 32.500 0.081 0.000 0.732 342 K HN 0.393 nan 8.250 nan 0.000 0.451 343 E N 0.396 120.649 120.200 0.088 0.000 2.170 343 E HA -0.086 4.263 4.350 -0.001 0.000 0.191 343 E C 1.713 178.420 176.600 0.178 0.000 0.981 343 E CA 0.431 56.891 56.400 0.101 0.000 0.830 343 E CB 0.022 29.738 29.700 0.028 0.000 0.775 343 E HN 0.094 nan 8.360 nan 0.000 0.470 344 L N 0.547 121.851 121.223 0.135 0.000 2.017 344 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 344 L C 2.032 178.987 176.870 0.142 0.000 1.073 344 L CA 1.524 56.435 54.840 0.119 0.000 0.745 344 L CB -0.553 41.557 42.059 0.084 0.000 0.894 344 L HN 0.203 nan 8.230 nan 0.000 0.432 345 I N -1.881 118.796 120.570 0.178 0.000 2.179 345 I HA -0.360 3.809 4.170 -0.001 0.000 0.242 345 I C 2.433 178.675 176.117 0.209 0.000 1.088 345 I CA 1.385 62.799 61.300 0.190 0.000 1.357 345 I CB -0.404 37.759 38.000 0.271 0.000 1.051 345 I HN 0.169 nan 8.210 nan 0.000 0.409 346 F N 2.064 122.075 119.950 0.102 0.000 2.134 346 F HA -0.285 4.241 4.527 -0.002 0.000 0.299 346 F C 2.515 178.354 175.800 0.064 0.000 1.097 346 F CA 2.165 60.207 58.000 0.070 0.000 1.264 346 F CB -0.110 38.903 39.000 0.021 0.000 1.001 346 F HN 0.034 nan 8.300 nan 0.000 0.479 347 E N 0.513 120.853 120.200 0.232 0.000 2.047 347 E HA -0.204 4.146 4.350 -0.001 0.000 0.191 347 E C 1.955 178.579 176.600 0.039 0.000 0.987 347 E CA 1.829 58.305 56.400 0.127 0.000 0.799 347 E CB -0.464 29.318 29.700 0.137 0.000 0.752 347 E HN 0.397 nan 8.360 nan 0.000 0.449 348 E N -0.436 119.800 120.200 0.061 0.000 2.347 348 E HA -0.077 4.273 4.350 -0.001 0.000 0.196 348 E C 1.612 178.261 176.600 0.081 0.000 1.008 348 E CA 1.489 57.924 56.400 0.058 0.000 0.852 348 E CB -0.065 29.676 29.700 0.069 0.000 0.783 348 E HN 0.536 nan 8.360 nan 0.000 0.505 349 T N -2.847 111.740 114.554 0.054 0.000 3.086 349 T HA 0.400 4.749 4.350 -0.001 0.000 0.250 349 T C 1.812 176.536 174.700 0.040 0.000 1.074 349 T CA 0.423 62.598 62.100 0.124 0.000 0.988 349 T CB 0.467 69.357 68.868 0.037 0.000 0.988 349 T HN 0.049 nan 8.240 nan 0.000 0.530 350 A N 3.419 126.183 122.820 -0.094 0.000 1.933 350 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 350 A C 2.504 180.023 177.584 -0.108 0.000 1.175 350 A CA 1.485 53.425 52.037 -0.161 0.000 0.628 350 A CB -0.686 18.239 19.000 -0.125 0.000 0.814 350 A HN 0.711 nan 8.150 nan 0.000 0.444 351 R N -1.731 118.675 120.500 -0.156 0.000 2.241 351 R HA -0.033 4.306 4.340 -0.001 0.000 0.224 351 R C 1.081 177.165 176.300 -0.360 0.000 1.101 351 R CA 1.613 57.536 56.100 -0.295 0.000 0.995 351 R CB -0.569 29.465 30.300 -0.442 0.000 0.870 351 R HN 0.460 nan 8.270 nan 0.000 0.463 352 F N 1.065 120.984 119.950 -0.051 0.000 2.754 352 F HA 0.202 4.728 4.527 -0.002 0.000 0.297 352 F C 0.995 176.779 175.800 -0.028 0.000 1.122 352 F CA -0.188 57.794 58.000 -0.030 0.000 1.400 352 F CB 0.254 39.241 39.000 -0.022 0.000 1.117 352 F HN -0.097 nan 8.300 nan 0.000 0.587 353 Q N 2.427 122.277 119.800 0.084 0.000 2.293 353 Q HA 0.205 4.544 4.340 -0.001 0.000 0.251 353 Q C -2.065 173.946 176.000 0.020 0.000 0.930 353 Q CA -1.821 54.006 55.803 0.039 0.000 0.893 353 Q CB 0.281 29.008 28.738 -0.017 0.000 1.215 353 Q HN 0.026 nan 8.270 nan 0.000 0.425 354 P HA 0.186 nan 4.420 nan 0.000 0.268 354 P C 0.202 177.506 177.300 0.007 0.000 1.204 354 P CA 0.467 63.577 63.100 0.015 0.000 0.768 354 P CB 0.480 32.191 31.700 0.020 0.000 0.842 355 G N 0.000 108.799 108.800 -0.001 0.000 5.446 355 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 355 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 355 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 355 G HN 0.000 nan 8.290 nan 0.000 0.925