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 3jyf_1_B DATA FIRST_RESID 4 DATA SEQUENCE AATVDLRIXE TTDLHSNXXD FDYYKDAATE KFGLVRTASL IEQARAEVKN DATA SEQUENCE SVLVDNGDVI QGSPLGDYXA AKGLKEGDVH PVYKAXNTLN YAVGNLGNHE DATA SEQUENCE FNYGLDFLHK ALAGAKFPYV NANIIDAKTG KPXFTPYLIQ DTRVVDSDGQ DATA SEQUENCE IHTLRIGYIG FVPPQIXTWD KANLNGKVTV NDITETARKY IPEXRAKGAD DATA SEQUENCE VVVVVAHSGL SADPYQAXAE NSVYYLSQVP GVDAIXFGHA HAVFPGKDFA DATA SEQUENCE NIKGADIAKG TLNGVPAVXP GXWGDHLGVV DLVLNNDSGK WQVTQSKAEA DATA SEQUENCE RPIYDAVAKK SLAAEDGKLV SVLKADHDAT REFVS 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.592 177.584 0.014 0.000 1.274 4 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 4 A CB 0.000 19.000 19.000 0.001 0.000 0.831 5 A N 0.043 122.868 122.820 0.008 0.000 2.312 5 A HA 0.804 5.124 4.320 0.000 0.000 0.328 5 A C 0.123 177.783 177.584 0.127 0.000 1.158 5 A CA -0.134 51.964 52.037 0.100 0.000 0.821 5 A CB 0.607 19.733 19.000 0.210 0.000 1.170 5 A HN 0.439 nan 8.150 nan 0.000 0.490 6 T N 1.464 116.105 114.554 0.145 0.000 2.792 6 T HA 0.535 4.886 4.350 0.000 0.000 0.280 6 T C -0.783 173.984 174.700 0.112 0.000 0.990 6 T CA -0.248 61.934 62.100 0.138 0.000 0.960 6 T CB 1.117 70.034 68.868 0.081 0.000 0.939 6 T HN 0.438 nan 8.240 nan 0.000 0.439 7 V N 3.844 123.803 119.914 0.074 0.000 2.487 7 V HA 0.342 4.462 4.120 0.000 0.000 0.298 7 V C -0.530 175.533 176.094 -0.051 0.000 1.028 7 V CA -1.038 61.235 62.300 -0.046 0.000 0.860 7 V CB 1.932 33.587 31.823 -0.281 0.000 0.991 7 V HN 0.821 nan 8.190 nan 0.000 0.427 8 D N 4.057 124.436 120.400 -0.035 0.000 2.308 8 D HA 0.477 5.117 4.640 0.000 0.000 0.251 8 D C -0.548 175.716 176.300 -0.060 0.000 1.127 8 D CA -0.080 53.899 54.000 -0.035 0.000 0.876 8 D CB 2.235 43.026 40.800 -0.015 0.000 1.176 8 D HN 0.283 nan 8.370 nan 0.000 0.446 9 L N 2.299 123.486 121.223 -0.061 0.000 2.409 9 L HA 0.370 4.711 4.340 0.000 0.000 0.272 9 L C -0.714 176.134 176.870 -0.037 0.000 0.980 9 L CA -0.636 54.164 54.840 -0.066 0.000 0.826 9 L CB 1.677 43.674 42.059 -0.104 0.000 1.268 9 L HN 0.262 nan 8.230 nan 0.000 0.407 10 R N 5.154 125.638 120.500 -0.027 0.000 2.346 10 R HA 0.773 5.113 4.340 0.000 0.000 0.311 10 R C -1.078 175.221 176.300 -0.002 0.000 0.983 10 R CA -0.427 55.665 56.100 -0.012 0.000 0.880 10 R CB 0.849 31.141 30.300 -0.014 0.000 1.100 10 R HN 0.777 nan 8.270 nan 0.000 0.453 14 T N 1.024 115.664 114.554 0.144 0.000 2.907 14 T HA 0.652 5.002 4.350 0.000 0.000 0.284 14 T C -0.016 174.763 174.700 0.131 0.000 1.004 14 T CA -0.459 61.732 62.100 0.151 0.000 1.063 14 T CB 1.877 70.870 68.868 0.209 0.000 0.992 14 T HN 0.288 nan 8.240 nan 0.000 0.483 15 T N 0.575 115.201 114.554 0.120 0.000 2.900 15 T HA 0.375 4.725 4.350 0.000 0.000 0.303 15 T C -0.889 173.892 174.700 0.136 0.000 1.142 15 T CA -0.426 61.752 62.100 0.130 0.000 1.007 15 T CB 0.863 69.800 68.868 0.116 0.000 1.156 15 T HN 0.827 nan 8.240 nan 0.000 0.490 16 D N 2.034 122.524 120.400 0.150 0.000 2.737 16 D HA -0.147 4.493 4.640 0.000 0.000 0.233 16 D C 1.336 177.713 176.300 0.128 0.000 1.155 16 D CA 0.469 54.537 54.000 0.112 0.000 0.667 16 D CB -0.566 40.402 40.800 0.280 0.000 1.060 16 D HN 0.514 nan 8.370 nan 0.000 0.427 17 L N -0.328 120.926 121.223 0.053 0.000 2.191 17 L HA -0.139 4.201 4.340 0.000 0.000 0.212 17 L C 1.173 178.075 176.870 0.053 0.000 1.103 17 L CA 0.950 55.844 54.840 0.090 0.000 0.769 17 L CB -0.351 41.736 42.059 0.046 0.000 0.908 17 L HN 0.373 nan 8.230 nan 0.000 0.438 18 H N -0.150 118.907 119.070 -0.022 0.000 2.713 18 H HA -0.201 4.355 4.556 0.000 0.000 0.311 18 H C 1.237 176.429 175.328 -0.228 0.000 1.175 18 H CA 0.649 56.616 56.048 -0.135 0.000 1.143 18 H CB -1.385 28.261 29.762 -0.192 0.000 1.434 18 H HN 0.454 nan 8.280 nan 0.000 0.418 19 S N -2.615 113.045 115.700 -0.067 0.000 2.929 19 S HA -0.232 4.238 4.470 0.000 0.000 0.271 19 S C 0.807 175.377 174.600 -0.050 0.000 1.295 19 S CA 1.429 59.597 58.200 -0.053 0.000 1.277 19 S CB -0.799 62.385 63.200 -0.027 0.000 1.557 19 S HN 0.753 nan 8.310 nan 0.000 0.666 24 F N 1.216 120.968 119.950 -0.331 0.000 2.670 24 F HA 0.240 4.767 4.527 0.000 0.000 0.332 24 F C -1.338 174.267 175.800 -0.325 0.000 1.179 24 F CA -0.672 57.091 58.000 -0.395 0.000 1.076 24 F CB 1.718 40.404 39.000 -0.523 0.000 1.322 24 F HN -0.036 nan 8.300 nan 0.000 0.515 25 D N 4.248 124.411 120.400 -0.395 0.000 2.312 25 D HA 0.099 4.739 4.640 0.000 0.000 0.252 25 D C 0.159 176.336 176.300 -0.205 0.000 1.150 25 D CA 0.367 54.286 54.000 -0.134 0.000 0.870 25 D CB 0.877 41.624 40.800 -0.088 0.000 1.153 25 D HN 0.566 nan 8.370 nan 0.000 0.457 26 Y N 2.667 123.057 120.300 0.151 0.000 2.510 26 Y HA -0.021 4.529 4.550 0.000 0.000 0.273 26 Y C 1.220 177.298 175.900 0.296 0.000 1.119 26 Y CA 0.035 58.295 58.100 0.268 0.000 1.286 26 Y CB 0.114 38.709 38.460 0.225 0.000 1.061 26 Y HN 0.483 nan 8.280 nan 0.000 0.542 27 Y N -0.019 120.417 120.300 0.226 0.000 2.519 27 Y HA 0.051 4.601 4.550 0.000 0.000 0.287 27 Y C 1.351 177.298 175.900 0.080 0.000 1.128 27 Y CA 0.173 58.356 58.100 0.139 0.000 1.282 27 Y CB -0.246 38.283 38.460 0.114 0.000 1.027 27 Y HN 0.069 nan 8.280 nan 0.000 0.551 28 K N -0.349 120.158 120.400 0.178 0.000 2.413 28 K HA 0.061 4.381 4.320 0.000 0.000 0.204 28 K C -0.174 176.418 176.600 -0.013 0.000 1.041 28 K CA 0.150 56.471 56.287 0.056 0.000 1.082 28 K CB 0.446 32.943 32.500 -0.006 0.000 0.871 28 K HN -0.056 nan 8.250 nan 0.000 0.535 29 D N 1.657 122.087 120.400 0.050 0.000 2.730 29 D HA -0.231 4.409 4.640 0.000 0.000 0.227 29 D C -1.145 175.018 176.300 -0.227 0.000 1.196 29 D CA 0.861 54.911 54.000 0.083 0.000 0.620 29 D CB -0.418 40.493 40.800 0.186 0.000 1.012 29 D HN 0.417 nan 8.370 nan 0.000 0.411 30 A N -0.293 122.099 122.820 -0.713 0.000 2.515 30 A HA 0.831 5.151 4.320 0.000 0.000 0.298 30 A C 0.199 177.034 177.584 -1.248 0.000 1.059 30 A CA -0.188 51.372 52.037 -0.795 0.000 0.698 30 A CB 1.587 20.366 19.000 -0.368 0.000 1.289 30 A HN 0.649 nan 8.150 nan 0.000 0.404 31 A N 0.454 122.743 122.820 -0.885 0.000 2.455 31 A HA 0.599 4.919 4.320 0.000 0.000 0.244 31 A C 0.608 177.908 177.584 -0.473 0.000 1.099 31 A CA 1.010 52.710 52.037 -0.563 0.000 0.786 31 A CB 0.105 18.977 19.000 -0.214 0.000 1.051 31 A HN 1.904 nan 8.150 nan 0.000 0.508 32 T N -1.567 112.728 114.554 -0.432 0.000 2.821 32 T HA 0.479 4.829 4.350 0.000 0.000 0.306 32 T C -0.077 174.379 174.700 -0.406 0.000 1.313 32 T CA -0.360 61.461 62.100 -0.465 0.000 1.012 32 T CB 1.293 69.752 68.868 -0.682 0.000 1.298 32 T HN 0.641 nan 8.240 nan 0.000 0.502 33 E N 0.369 120.334 120.200 -0.391 0.000 2.526 33 E HA 0.181 4.531 4.350 0.000 0.000 0.208 33 E C 1.167 177.565 176.600 -0.337 0.000 0.997 33 E CA -0.227 55.996 56.400 -0.294 0.000 0.961 33 E CB 0.481 30.066 29.700 -0.191 0.000 1.030 33 E HN 0.314 nan 8.360 nan 0.000 0.483 34 K N 0.372 120.501 120.400 -0.450 0.000 2.379 34 K HA 0.124 4.444 4.320 0.000 0.000 0.194 34 K C 0.360 176.960 176.600 0.000 0.000 1.031 34 K CA 0.410 56.519 56.287 -0.297 0.000 1.037 34 K CB 0.355 32.702 32.500 -0.255 0.000 0.824 34 K HN 0.086 nan 8.250 nan 0.000 0.516 35 F N -2.031 117.923 119.950 0.006 0.000 2.817 35 F HA 0.627 5.154 4.527 0.000 0.000 0.317 35 F C -0.677 175.166 175.800 0.071 0.000 1.168 35 F CA -1.067 56.989 58.000 0.094 0.000 0.911 35 F CB 0.913 40.064 39.000 0.251 0.000 1.337 35 F HN 0.007 nan 8.300 nan 0.000 0.464 36 G N 1.007 110.109 108.800 0.503 0.000 3.187 36 G HA2 0.199 4.160 3.960 0.000 0.000 0.682 36 G HA3 0.199 4.160 3.960 0.000 0.000 0.682 36 G C -0.571 174.439 174.900 0.183 0.000 1.266 36 G CA -0.440 44.860 45.100 0.333 0.000 0.902 36 G HN 1.593 nan 8.290 nan 0.000 0.589 37 L N 2.849 124.168 121.223 0.159 0.000 2.129 37 L HA -0.037 4.304 4.340 0.000 0.000 0.212 37 L C 2.827 179.750 176.870 0.087 0.000 1.087 37 L CA 2.724 57.637 54.840 0.121 0.000 0.757 37 L CB -0.407 41.723 42.059 0.118 0.000 0.896 37 L HN 0.772 nan 8.230 nan 0.000 0.434 38 V N -0.375 119.584 119.914 0.074 0.000 2.392 38 V HA -0.319 3.801 4.120 0.000 0.000 0.249 38 V C 2.689 178.800 176.094 0.028 0.000 1.059 38 V CA 2.183 64.507 62.300 0.040 0.000 1.051 38 V CB -0.471 31.363 31.823 0.017 0.000 0.658 38 V HN 0.511 nan 8.190 nan 0.000 0.455 39 R N -1.088 119.431 120.500 0.033 0.000 2.112 39 R HA -0.031 4.309 4.340 0.000 0.000 0.216 39 R C 2.272 178.592 176.300 0.033 0.000 1.080 39 R CA 1.409 57.522 56.100 0.022 0.000 0.996 39 R CB -0.565 29.741 30.300 0.009 0.000 0.902 39 R HN 0.506 nan 8.270 nan 0.000 0.449 40 T N 1.355 115.942 114.554 0.055 0.000 2.803 40 T HA -0.171 4.179 4.350 0.000 0.000 0.269 40 T C 1.984 176.703 174.700 0.032 0.000 1.052 40 T CA 1.361 63.494 62.100 0.055 0.000 1.136 40 T CB -0.238 68.682 68.868 0.087 0.000 0.864 40 T HN 0.314 nan 8.240 nan 0.000 0.467 41 A N 1.358 124.196 122.820 0.029 0.000 2.024 41 A HA -0.103 4.217 4.320 0.000 0.000 0.220 41 A C 2.584 180.165 177.584 -0.005 0.000 1.164 41 A CA 1.773 53.814 52.037 0.007 0.000 0.643 41 A CB -0.750 18.260 19.000 0.016 0.000 0.806 41 A HN 0.456 nan 8.150 nan 0.000 0.451 42 S N -0.340 115.361 115.700 0.002 0.000 2.387 42 S HA -0.005 4.465 4.470 0.000 0.000 0.226 42 S C 1.779 176.375 174.600 -0.007 0.000 1.026 42 S CA 1.105 59.303 58.200 -0.004 0.000 0.972 42 S CB -0.358 62.842 63.200 -0.001 0.000 0.814 42 S HN 0.554 nan 8.310 nan 0.000 0.477 43 L N 1.102 122.324 121.223 -0.002 0.000 2.017 43 L HA -0.115 4.225 4.340 0.000 0.000 0.208 43 L C 2.193 179.054 176.870 -0.015 0.000 1.073 43 L CA 1.201 56.038 54.840 -0.004 0.000 0.745 43 L CB -0.712 41.351 42.059 0.007 0.000 0.894 43 L HN 0.293 nan 8.230 nan 0.000 0.432 44 I N -0.029 120.527 120.570 -0.025 0.000 2.151 44 I HA -0.320 3.850 4.170 0.000 0.000 0.243 44 I C 2.654 178.741 176.117 -0.050 0.000 1.080 44 I CA 1.503 62.772 61.300 -0.052 0.000 1.339 44 I CB -0.237 37.710 38.000 -0.088 0.000 1.039 44 I HN 0.281 nan 8.210 nan 0.000 0.409 45 E N 0.716 120.893 120.200 -0.038 0.000 2.107 45 E HA -0.238 4.112 4.350 0.000 0.000 0.191 45 E C 2.085 178.670 176.600 -0.025 0.000 0.982 45 E CA 1.189 57.569 56.400 -0.033 0.000 0.809 45 E CB -0.174 29.510 29.700 -0.026 0.000 0.756 45 E HN 0.429 nan 8.360 nan 0.000 0.459 46 Q N -0.309 119.479 119.800 -0.020 0.000 2.050 46 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 46 Q C 2.020 178.010 176.000 -0.017 0.000 0.980 46 Q CA 1.721 57.514 55.803 -0.016 0.000 0.840 46 Q CB -0.271 28.460 28.738 -0.013 0.000 0.898 46 Q HN 0.331 nan 8.270 nan 0.000 0.424 47 A N 0.993 123.802 122.820 -0.019 0.000 1.933 47 A HA -0.178 4.142 4.320 0.000 0.000 0.218 47 A C 2.069 179.638 177.584 -0.024 0.000 1.175 47 A CA 1.428 53.454 52.037 -0.019 0.000 0.628 47 A CB -0.455 18.533 19.000 -0.019 0.000 0.814 47 A HN 0.368 nan 8.150 nan 0.000 0.444 48 R N -0.711 119.770 120.500 -0.033 0.000 2.092 48 R HA -0.029 4.311 4.340 0.000 0.000 0.231 48 R C 2.325 178.610 176.300 -0.025 0.000 1.119 48 R CA 1.099 57.179 56.100 -0.035 0.000 0.970 48 R CB -0.345 29.928 30.300 -0.046 0.000 0.864 48 R HN 0.507 nan 8.270 nan 0.000 0.440 49 A N 0.957 123.765 122.820 -0.021 0.000 2.067 49 A HA -0.103 4.217 4.320 0.000 0.000 0.217 49 A C 1.627 179.204 177.584 -0.012 0.000 1.156 49 A CA 0.872 52.900 52.037 -0.016 0.000 0.683 49 A CB -0.094 18.897 19.000 -0.014 0.000 0.808 49 A HN 0.277 nan 8.150 nan 0.000 0.455 50 E N -0.448 119.744 120.200 -0.013 0.000 2.347 50 E HA 0.044 4.394 4.350 0.000 0.000 0.196 50 E C 0.486 177.081 176.600 -0.009 0.000 1.008 50 E CA 0.850 57.244 56.400 -0.010 0.000 0.852 50 E CB -0.049 29.646 29.700 -0.009 0.000 0.783 50 E HN 0.621 nan 8.360 nan 0.000 0.505 51 V N -3.338 116.569 119.914 -0.011 0.000 3.181 51 V HA 0.308 4.428 4.120 0.000 0.000 0.308 51 V C 0.229 176.316 176.094 -0.012 0.000 1.214 51 V CA -1.025 61.269 62.300 -0.011 0.000 1.053 51 V CB 2.205 34.020 31.823 -0.013 0.000 1.069 51 V HN -0.242 nan 8.190 nan 0.000 0.441 52 K N 0.064 120.458 120.400 -0.010 0.000 2.168 52 K HA 0.298 4.618 4.320 0.000 0.000 0.201 52 K C 0.071 176.661 176.600 -0.015 0.000 1.049 52 K CA 0.695 56.976 56.287 -0.010 0.000 0.974 52 K CB 0.114 32.612 32.500 -0.003 0.000 0.792 52 K HN 0.753 nan 8.250 nan 0.000 0.463 53 N N 1.470 120.157 118.700 -0.022 0.000 2.446 53 N HA 0.135 4.875 4.740 0.000 0.000 0.265 53 N C -1.076 174.415 175.510 -0.031 0.000 0.975 53 N CA -0.146 52.886 53.050 -0.030 0.000 0.928 53 N CB 1.923 40.382 38.487 -0.046 0.000 1.160 53 N HN 0.045 nan 8.380 nan 0.000 0.495 54 S N -0.268 115.415 115.700 -0.029 0.000 2.579 54 S HA 0.788 5.258 4.470 0.000 0.000 0.272 54 S C -0.501 174.085 174.600 -0.023 0.000 1.141 54 S CA -0.762 57.422 58.200 -0.027 0.000 0.843 54 S CB 1.671 64.851 63.200 -0.033 0.000 1.122 54 S HN 0.310 nan 8.310 nan 0.000 0.468 55 V N -0.915 118.992 119.914 -0.011 0.000 3.078 55 V HA 0.944 5.064 4.120 0.000 0.000 0.311 55 V C -1.425 174.644 176.094 -0.041 0.000 1.138 55 V CA -0.950 61.348 62.300 -0.004 0.000 1.007 55 V CB 1.448 33.334 31.823 0.104 0.000 1.045 55 V HN 1.148 nan 8.190 nan 0.000 0.432 56 L N 3.950 125.103 121.223 -0.116 0.000 2.386 56 L HA 0.946 5.286 4.340 0.000 0.000 0.271 56 L C -0.521 176.273 176.870 -0.127 0.000 0.993 56 L CA -0.328 54.396 54.840 -0.193 0.000 0.819 56 L CB 1.939 43.730 42.059 -0.446 0.000 1.294 56 L HN 1.202 nan 8.230 nan 0.000 0.414 57 V N 0.797 120.716 119.914 0.008 0.000 2.914 57 V HA 0.764 4.884 4.120 0.000 0.000 0.314 57 V C -1.274 174.948 176.094 0.214 0.000 1.084 57 V CA -0.580 61.768 62.300 0.081 0.000 0.963 57 V CB 1.942 33.780 31.823 0.025 0.000 1.025 57 V HN 0.884 nan 8.190 nan 0.000 0.432 58 D N 1.580 122.007 120.400 0.044 0.000 2.362 58 D HA 0.438 5.078 4.640 0.000 0.000 0.247 58 D C 0.216 176.520 176.300 0.008 0.000 1.050 58 D CA -0.445 53.551 54.000 -0.007 0.000 0.839 58 D CB 2.164 42.809 40.800 -0.259 0.000 1.283 58 D HN 0.719 nan 8.370 nan 0.000 0.477 59 N N 2.067 120.821 118.700 0.089 0.000 2.280 59 N HA 0.257 4.997 4.740 0.000 0.000 0.192 59 N C 0.270 175.901 175.510 0.203 0.000 1.109 59 N CA 0.743 53.891 53.050 0.164 0.000 0.855 59 N CB 0.348 38.963 38.487 0.213 0.000 0.974 59 N HN 0.665 nan 8.380 nan 0.000 0.482 60 G N 0.051 108.909 108.800 0.097 0.000 2.582 60 G HA2 -0.186 3.774 3.960 0.000 0.000 0.222 60 G HA3 -0.186 3.774 3.960 0.000 0.000 0.222 60 G C -1.092 173.756 174.900 -0.086 0.000 1.311 60 G CA -0.385 44.708 45.100 -0.012 0.000 0.915 60 G HN 0.256 nan 8.290 nan 0.000 0.528 61 D N -1.980 118.268 120.400 -0.253 0.000 2.803 61 D HA -0.078 4.562 4.640 0.000 0.000 0.233 61 D C 0.917 177.012 176.300 -0.342 0.000 1.182 61 D CA 1.508 55.337 54.000 -0.286 0.000 0.726 61 D CB -0.906 39.730 40.800 -0.274 0.000 0.987 61 D HN 1.361 nan 8.370 nan 0.000 0.412 62 V N 0.454 120.249 119.914 -0.199 0.000 3.371 62 V HA 0.120 4.240 4.120 0.000 0.000 0.246 62 V C 1.724 177.707 176.094 -0.185 0.000 1.303 62 V CA 0.628 62.827 62.300 -0.169 0.000 1.156 62 V CB 0.321 32.073 31.823 -0.118 0.000 0.929 62 V HN 0.487 nan 8.190 nan 0.000 0.459 63 I N -0.827 119.632 120.570 -0.185 0.000 3.735 63 I HA 0.331 4.501 4.170 0.000 0.000 0.310 63 I C 0.459 176.611 176.117 0.059 0.000 1.270 63 I CA 0.464 61.648 61.300 -0.193 0.000 1.207 63 I CB 0.178 38.029 38.000 -0.249 0.000 1.013 63 I HN 0.250 nan 8.210 nan 0.000 0.452 64 Q N 1.564 121.397 119.800 0.056 0.000 2.345 64 Q HA 0.469 4.809 4.340 0.000 0.000 0.275 64 Q C 0.053 176.117 176.000 0.105 0.000 1.063 64 Q CA 0.231 56.109 55.803 0.124 0.000 0.819 64 Q CB 2.295 31.044 28.738 0.020 0.000 1.356 64 Q HN 0.442 nan 8.270 nan 0.000 0.418 65 G N 1.530 110.346 108.800 0.026 0.000 2.205 65 G HA2 -0.168 3.792 3.960 0.000 0.000 0.180 65 G HA3 -0.168 3.792 3.960 0.000 0.000 0.180 65 G C -0.388 174.359 174.900 -0.255 0.000 1.004 65 G CA 0.285 45.317 45.100 -0.114 0.000 0.670 65 G HN 1.192 nan 8.290 nan 0.000 0.496 66 S N -1.156 114.426 115.700 -0.196 0.000 2.618 66 S HA 0.823 5.293 4.470 0.000 0.000 0.277 66 S C -1.691 172.830 174.600 -0.132 0.000 1.138 66 S CA -0.596 57.444 58.200 -0.268 0.000 0.844 66 S CB 2.640 65.619 63.200 -0.367 0.000 1.127 66 S HN -0.135 nan 8.310 nan 0.000 0.474 67 P HA -0.181 nan 4.420 nan 0.000 0.219 67 P C 1.681 178.872 177.300 -0.183 0.000 1.158 67 P CA 1.115 64.169 63.100 -0.078 0.000 0.895 67 P CB -0.078 31.538 31.700 -0.140 0.000 0.792 68 L N -0.625 120.475 121.223 -0.205 0.000 2.081 68 L HA -0.109 4.231 4.340 0.000 0.000 0.212 68 L C 2.203 179.027 176.870 -0.076 0.000 1.080 68 L CA 2.502 57.268 54.840 -0.124 0.000 0.754 68 L CB -1.530 40.503 42.059 -0.043 0.000 0.893 68 L HN -0.023 nan 8.230 nan 0.000 0.433 69 G N -1.831 106.942 108.800 -0.045 0.000 2.464 69 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 69 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 69 G C 1.213 176.043 174.900 -0.117 0.000 1.138 69 G CA 0.619 45.730 45.100 0.017 0.000 0.793 69 G HN 0.388 nan 8.290 nan 0.000 0.539 70 D N -0.416 119.888 120.400 -0.161 0.000 2.084 70 D HA -0.044 4.596 4.640 0.000 0.000 0.196 70 D C 1.262 177.159 176.300 -0.671 0.000 0.985 70 D CA 0.303 54.151 54.000 -0.254 0.000 0.826 70 D CB -0.423 40.357 40.800 -0.032 0.000 0.978 70 D HN 0.320 nan 8.370 nan 0.000 0.456 74 A N 0.961 123.528 122.820 -0.422 0.000 1.841 74 A HA -0.051 4.269 4.320 0.000 0.000 0.214 74 A C 1.949 179.425 177.584 -0.181 0.000 1.195 74 A CA 2.259 54.170 52.037 -0.211 0.000 0.611 74 A CB -0.557 18.428 19.000 -0.026 0.000 0.835 74 A HN 0.524 nan 8.150 nan 0.000 0.443 75 K N -0.873 119.352 120.400 -0.291 0.000 2.211 75 K HA 0.080 4.400 4.320 0.000 0.000 0.204 75 K C 0.983 177.495 176.600 -0.146 0.000 1.047 75 K CA 0.970 57.115 56.287 -0.236 0.000 0.935 75 K CB -0.563 31.664 32.500 -0.454 0.000 0.728 75 K HN 0.948 nan 8.250 nan 0.000 0.452 76 G N -0.144 108.588 108.800 -0.113 0.000 2.796 76 G HA2 -0.248 3.712 3.960 0.000 0.000 0.226 76 G HA3 -0.248 3.712 3.960 0.000 0.000 0.226 76 G C -0.993 173.935 174.900 0.047 0.000 1.381 76 G CA -0.212 44.927 45.100 0.066 0.000 0.867 76 G HN 0.216 nan 8.290 nan 0.000 0.552 77 L N -0.191 121.070 121.223 0.062 0.000 2.408 77 L HA 0.636 4.976 4.340 0.000 0.000 0.268 77 L C 0.305 177.147 176.870 -0.048 0.000 0.986 77 L CA -0.885 53.912 54.840 -0.071 0.000 0.820 77 L CB 2.335 44.250 42.059 -0.240 0.000 1.303 77 L HN 0.675 nan 8.230 nan 0.000 0.411 78 K N 1.320 121.688 120.400 -0.054 0.000 2.238 78 K HA 0.412 4.732 4.320 0.000 0.000 0.239 78 K C -0.662 175.907 176.600 -0.051 0.000 0.987 78 K CA -0.985 55.279 56.287 -0.039 0.000 0.857 78 K CB 1.379 33.862 32.500 -0.029 0.000 1.154 78 K HN 0.436 nan 8.250 nan 0.000 0.439 79 E N 0.389 120.564 120.200 -0.041 0.000 2.529 79 E HA -0.096 4.254 4.350 0.000 0.000 0.259 79 E C 0.688 177.262 176.600 -0.045 0.000 0.966 79 E CA 1.356 57.729 56.400 -0.045 0.000 0.937 79 E CB 0.382 30.060 29.700 -0.037 0.000 0.923 79 E HN 0.896 nan 8.360 nan 0.000 0.468 80 G N 3.717 112.486 108.800 -0.051 0.000 2.195 80 G HA2 -0.216 3.744 3.960 0.000 0.000 0.246 80 G HA3 -0.216 3.744 3.960 0.000 0.000 0.246 80 G C -0.114 174.761 174.900 -0.042 0.000 0.984 80 G CA 0.027 45.101 45.100 -0.044 0.000 0.633 80 G HN 0.551 nan 8.290 nan 0.000 0.525 81 D N 0.573 120.942 120.400 -0.051 0.000 2.351 81 D HA 0.448 5.088 4.640 0.000 0.000 0.251 81 D C 0.511 176.789 176.300 -0.037 0.000 1.137 81 D CA 0.057 54.027 54.000 -0.049 0.000 0.879 81 D CB 1.784 42.541 40.800 -0.071 0.000 1.181 81 D HN 0.151 nan 8.370 nan 0.000 0.448 82 V N 4.212 124.121 119.914 -0.009 0.000 2.348 82 V HA 0.017 4.137 4.120 0.000 0.000 0.270 82 V C 0.706 176.842 176.094 0.070 0.000 1.037 82 V CA -0.733 61.593 62.300 0.044 0.000 0.872 82 V CB 0.699 32.554 31.823 0.054 0.000 1.002 82 V HN 0.532 nan 8.190 nan 0.000 0.464 83 H N 8.935 128.012 119.070 0.012 0.000 3.038 83 H HA 0.037 4.593 4.556 0.000 0.000 0.338 83 H C -1.467 173.845 175.328 -0.028 0.000 1.041 83 H CA -0.991 55.036 56.048 -0.034 0.000 1.394 83 H CB 1.788 31.520 29.762 -0.052 0.000 1.357 83 H HN 0.362 nan 8.280 nan 0.000 0.600 84 P HA -0.202 nan 4.420 nan 0.000 0.216 84 P C 1.770 179.125 177.300 0.093 0.000 1.150 84 P CA 1.957 65.080 63.100 0.038 0.000 0.843 84 P CB -0.126 31.561 31.700 -0.022 0.000 0.787 85 V N -3.223 116.770 119.914 0.131 0.000 2.453 85 V HA -0.257 3.863 4.120 0.000 0.000 0.252 85 V C 2.153 178.129 176.094 -0.197 0.000 1.068 85 V CA 1.775 63.991 62.300 -0.141 0.000 1.070 85 V CB -2.253 29.325 31.823 -0.407 0.000 0.664 85 V HN -0.041 nan 8.190 nan 0.000 0.461 86 Y N 0.605 120.980 120.300 0.125 0.000 2.475 86 Y HA 0.230 4.780 4.550 0.000 0.000 0.289 86 Y C 2.574 178.546 175.900 0.120 0.000 1.121 86 Y CA 0.685 58.851 58.100 0.110 0.000 1.257 86 Y CB -0.548 37.916 38.460 0.007 0.000 1.026 86 Y HN 0.207 nan 8.280 nan 0.000 0.555 87 K N 0.599 121.118 120.400 0.199 0.000 2.063 87 K HA -0.063 4.257 4.320 0.000 0.000 0.208 87 K C 1.328 178.013 176.600 0.142 0.000 1.048 87 K CA 0.811 57.183 56.287 0.142 0.000 0.928 87 K CB -0.308 32.248 32.500 0.094 0.000 0.713 87 K HN 0.217 nan 8.250 nan 0.000 0.442 91 T N -1.340 113.319 114.554 0.174 0.000 3.081 91 T HA 0.296 4.646 4.350 0.000 0.000 0.250 91 T C 1.460 176.197 174.700 0.062 0.000 1.100 91 T CA 0.335 62.496 62.100 0.102 0.000 1.038 91 T CB 0.084 68.999 68.868 0.080 0.000 0.962 91 T HN 0.062 nan 8.240 nan 0.000 0.516 92 L N 0.561 121.825 121.223 0.067 0.000 2.607 92 L HA 0.345 4.685 4.340 0.000 0.000 0.228 92 L C 0.688 177.452 176.870 -0.177 0.000 1.123 92 L CA -0.207 54.593 54.840 -0.066 0.000 0.890 92 L CB -0.466 41.526 42.059 -0.110 0.000 1.103 92 L HN 0.286 nan 8.230 nan 0.000 0.468 93 N N 0.330 118.985 118.700 -0.075 0.000 2.708 93 N HA -0.270 4.470 4.740 0.000 0.000 0.255 93 N C -0.652 174.718 175.510 -0.233 0.000 1.046 93 N CA 0.402 53.394 53.050 -0.097 0.000 0.715 93 N CB -1.506 36.932 38.487 -0.081 0.000 0.895 93 N HN 0.190 nan 8.380 nan 0.000 0.545 94 Y N -0.189 119.898 120.300 -0.354 0.000 2.511 94 Y HA 0.262 4.812 4.550 0.000 0.000 0.332 94 Y C 1.713 177.372 175.900 -0.401 0.000 1.177 94 Y CA 0.578 58.344 58.100 -0.557 0.000 1.422 94 Y CB 0.631 38.327 38.460 -1.273 0.000 1.271 94 Y HN 0.375 nan 8.280 nan 0.000 0.550 95 A N 2.856 125.553 122.820 -0.204 0.000 1.930 95 A HA 0.227 4.547 4.320 0.000 0.000 0.215 95 A C 0.292 177.699 177.584 -0.295 0.000 1.176 95 A CA 1.118 53.017 52.037 -0.230 0.000 0.632 95 A CB 0.122 18.937 19.000 -0.309 0.000 0.819 95 A HN 0.515 nan 8.150 nan 0.000 0.445 96 V N -2.555 117.145 119.914 -0.356 0.000 3.167 96 V HA 0.599 4.719 4.120 0.000 0.000 0.293 96 V C -0.541 175.353 176.094 -0.334 0.000 1.379 96 V CA -0.092 62.015 62.300 -0.322 0.000 1.019 96 V CB 1.946 33.448 31.823 -0.535 0.000 1.115 96 V HN 0.641 nan 8.190 nan 0.000 0.442 97 G N 2.114 110.622 108.800 -0.486 0.000 2.453 97 G HA2 0.622 4.582 3.960 0.000 0.000 0.323 97 G HA3 0.622 4.582 3.960 0.000 0.000 0.323 97 G C -1.342 173.165 174.900 -0.655 0.000 1.198 97 G CA -0.658 43.967 45.100 -0.792 0.000 0.959 97 G HN 0.826 nan 8.290 nan 0.000 0.482 98 N N -0.018 118.546 118.700 -0.227 0.000 2.335 98 N HA 0.520 5.260 4.740 0.000 0.000 0.304 98 N C -0.573 175.012 175.510 0.124 0.000 1.135 98 N CA -0.723 52.325 53.050 -0.003 0.000 0.817 98 N CB 1.574 40.089 38.487 0.046 0.000 1.294 98 N HN 0.310 nan 8.380 nan 0.000 0.497 99 L N 1.449 122.707 121.223 0.059 0.000 2.305 99 L HA 0.528 4.868 4.340 0.000 0.000 0.281 99 L C 1.216 178.049 176.870 -0.063 0.000 1.085 99 L CA -0.788 54.024 54.840 -0.047 0.000 0.813 99 L CB 1.045 42.993 42.059 -0.185 0.000 1.157 99 L HN 0.592 nan 8.230 nan 0.000 0.436 100 G N 1.283 109.938 108.800 -0.241 0.000 2.502 100 G HA2 0.102 4.062 3.960 0.000 0.000 0.305 100 G HA3 0.102 4.062 3.960 0.000 0.000 0.305 100 G C 0.859 175.655 174.900 -0.174 0.000 1.190 100 G CA -0.566 44.151 45.100 -0.640 0.000 0.933 100 G HN 0.769 nan 8.290 nan 0.000 0.503 101 N N -0.353 118.274 118.700 -0.122 0.000 2.149 101 N HA -0.199 4.541 4.740 0.000 0.000 0.188 101 N C 1.160 176.682 175.510 0.020 0.000 1.019 101 N CA 1.385 54.491 53.050 0.093 0.000 0.857 101 N CB -0.421 38.072 38.487 0.010 0.000 0.997 101 N HN 0.589 nan 8.380 nan 0.000 0.426 102 H N 0.147 119.217 119.070 -0.001 0.000 2.555 102 H HA 0.101 4.657 4.556 0.000 0.000 0.269 102 H C 0.899 176.136 175.328 -0.151 0.000 0.988 102 H CA 0.454 56.467 56.048 -0.059 0.000 1.178 102 H CB 0.264 30.018 29.762 -0.014 0.000 1.373 102 H HN 0.338 nan 8.280 nan 0.000 0.588 103 E N -0.038 120.075 120.200 -0.145 0.000 2.409 103 E HA -0.075 4.275 4.350 0.000 0.000 0.198 103 E C 0.631 176.885 176.600 -0.576 0.000 1.024 103 E CA 0.525 56.674 56.400 -0.419 0.000 0.861 103 E CB -0.123 29.176 29.700 -0.669 0.000 0.788 103 E HN 0.375 nan 8.360 nan 0.000 0.521 104 F N -1.166 118.741 119.950 -0.071 0.000 2.678 104 F HA 0.260 4.787 4.527 0.000 0.000 0.305 104 F C 1.357 177.116 175.800 -0.068 0.000 1.090 104 F CA -0.176 57.804 58.000 -0.033 0.000 1.272 104 F CB -0.010 38.993 39.000 0.005 0.000 1.060 104 F HN -0.009 nan 8.300 nan 0.000 0.576 105 N N -0.256 118.387 118.700 -0.094 0.000 2.223 105 N HA -0.202 4.538 4.740 0.000 0.000 0.185 105 N C 0.404 175.719 175.510 -0.326 0.000 1.016 105 N CA 1.043 53.923 53.050 -0.283 0.000 0.863 105 N CB -0.154 37.990 38.487 -0.571 0.000 0.983 105 N HN 0.238 nan 8.380 nan 0.000 0.429 106 Y N 0.355 120.645 120.300 -0.017 0.000 2.571 106 Y HA 0.352 4.902 4.550 0.000 0.000 0.275 106 Y C 1.148 177.044 175.900 -0.006 0.000 1.179 106 Y CA -0.441 57.575 58.100 -0.139 0.000 1.242 106 Y CB 0.159 38.287 38.460 -0.552 0.000 1.126 106 Y HN -0.048 nan 8.280 nan 0.000 0.524 107 G N -0.281 108.623 108.800 0.173 0.000 2.730 107 G HA2 -0.223 3.737 3.960 0.000 0.000 0.686 107 G HA3 -0.223 3.737 3.960 0.000 0.000 0.686 107 G C 0.446 175.471 174.900 0.207 0.000 1.343 107 G CA -0.350 44.863 45.100 0.189 0.000 0.826 107 G HN 0.252 nan 8.290 nan 0.000 0.582 108 L N 0.327 121.670 121.223 0.201 0.000 2.056 108 L HA -0.038 4.302 4.340 0.000 0.000 0.207 108 L C 2.678 179.658 176.870 0.184 0.000 1.078 108 L CA 2.308 57.251 54.840 0.171 0.000 0.749 108 L CB -0.480 41.728 42.059 0.247 0.000 0.901 108 L HN 0.745 nan 8.230 nan 0.000 0.433 109 D N -0.293 120.245 120.400 0.231 0.000 2.117 109 D HA -0.243 4.397 4.640 0.000 0.000 0.197 109 D C 1.872 178.280 176.300 0.179 0.000 0.987 109 D CA 1.166 55.296 54.000 0.216 0.000 0.829 109 D CB -0.222 40.674 40.800 0.160 0.000 0.961 109 D HN 0.173 nan 8.370 nan 0.000 0.460 110 F N 0.826 120.811 119.950 0.058 0.000 2.134 110 F HA -0.126 4.401 4.527 0.000 0.000 0.299 110 F C 1.951 177.744 175.800 -0.011 0.000 1.097 110 F CA 0.795 58.816 58.000 0.035 0.000 1.264 110 F CB -0.221 38.823 39.000 0.073 0.000 1.001 110 F HN -0.059 nan 8.300 nan 0.000 0.479 111 L N 0.149 121.398 121.223 0.043 0.000 2.017 111 L HA -0.242 4.098 4.340 0.000 0.000 0.208 111 L C 2.560 179.269 176.870 -0.269 0.000 1.073 111 L CA 2.030 56.756 54.840 -0.191 0.000 0.745 111 L CB -1.338 40.527 42.059 -0.324 0.000 0.894 111 L HN 0.179 nan 8.230 nan 0.000 0.432 112 H N 0.163 119.191 119.070 -0.069 0.000 2.352 112 H HA -0.145 4.411 4.556 0.000 0.000 0.299 112 H C 2.232 177.464 175.328 -0.160 0.000 1.097 112 H CA 1.785 57.783 56.048 -0.084 0.000 1.311 112 H CB -0.062 29.676 29.762 -0.040 0.000 1.377 112 H HN 0.431 nan 8.280 nan 0.000 0.504 113 K N 0.364 120.723 120.400 -0.068 0.000 2.057 113 K HA -0.049 4.271 4.320 0.000 0.000 0.207 113 K C 2.462 178.918 176.600 -0.240 0.000 1.049 113 K CA 0.914 57.106 56.287 -0.159 0.000 0.931 113 K CB -0.004 32.381 32.500 -0.192 0.000 0.714 113 K HN 0.148 nan 8.250 nan 0.000 0.440 114 A N 1.540 124.153 122.820 -0.345 0.000 1.858 114 A HA -0.155 4.165 4.320 0.000 0.000 0.216 114 A C 2.113 179.529 177.584 -0.281 0.000 1.190 114 A CA 1.365 53.239 52.037 -0.270 0.000 0.617 114 A CB -0.741 18.065 19.000 -0.322 0.000 0.827 114 A HN 0.170 nan 8.150 nan 0.000 0.443 115 L N -0.769 120.216 121.223 -0.397 0.000 2.131 115 L HA -0.167 4.173 4.340 0.000 0.000 0.210 115 L C 3.005 179.589 176.870 -0.476 0.000 1.092 115 L CA 0.824 55.299 54.840 -0.608 0.000 0.759 115 L CB -0.600 41.113 42.059 -0.576 0.000 0.903 115 L HN 0.445 nan 8.230 nan 0.000 0.435 116 A N 0.538 123.186 122.820 -0.287 0.000 2.024 116 A HA -0.136 4.184 4.320 0.000 0.000 0.220 116 A C 2.373 179.818 177.584 -0.232 0.000 1.164 116 A CA 1.729 53.641 52.037 -0.209 0.000 0.643 116 A CB -1.014 17.905 19.000 -0.134 0.000 0.806 116 A HN 0.453 nan 8.150 nan 0.000 0.451 117 G N -0.629 108.014 108.800 -0.261 0.000 2.464 117 G HA2 0.298 4.258 3.960 0.000 0.000 0.217 117 G HA3 0.298 4.258 3.960 0.000 0.000 0.217 117 G C 0.800 175.512 174.900 -0.315 0.000 1.138 117 G CA 0.621 45.604 45.100 -0.196 0.000 0.793 117 G HN 0.847 nan 8.290 nan 0.000 0.539 118 A N 0.203 122.592 122.820 -0.719 0.000 2.488 118 A HA 0.463 4.783 4.320 0.000 0.000 0.249 118 A C 0.745 177.987 177.584 -0.569 0.000 1.083 118 A CA -0.083 51.382 52.037 -0.953 0.000 0.768 118 A CB 0.271 18.273 19.000 -1.663 0.000 1.017 118 A HN 0.298 nan 8.150 nan 0.000 0.496 119 K N 1.470 121.677 120.400 -0.321 0.000 2.577 119 K HA 0.267 4.587 4.320 0.000 0.000 0.210 119 K C -0.958 175.675 176.600 0.055 0.000 1.048 119 K CA 0.126 56.365 56.287 -0.081 0.000 1.188 119 K CB -0.249 32.280 32.500 0.047 0.000 0.910 119 K HN 0.681 nan 8.250 nan 0.000 0.483 120 F N -1.469 118.457 119.950 -0.040 0.000 2.613 120 F HA 0.633 5.160 4.527 0.000 0.000 0.314 120 F C -2.917 172.839 175.800 -0.072 0.000 1.075 120 F CA -3.421 54.548 58.000 -0.052 0.000 0.945 120 F CB 0.475 39.448 39.000 -0.046 0.000 1.310 120 F HN -0.214 nan 8.300 nan 0.000 0.467 121 P HA 0.271 nan 4.420 nan 0.000 0.276 121 P C -1.736 175.543 177.300 -0.036 0.000 1.244 121 P CA -0.112 62.998 63.100 0.016 0.000 0.801 121 P CB 0.964 32.674 31.700 0.016 0.000 1.006 122 Y N -0.193 120.066 120.300 -0.070 0.000 2.446 122 Y HA 0.454 5.005 4.550 0.000 0.000 0.338 122 Y C 0.459 176.331 175.900 -0.047 0.000 1.055 122 Y CA -0.371 57.685 58.100 -0.073 0.000 1.101 122 Y CB 2.048 40.421 38.460 -0.145 0.000 1.221 122 Y HN 0.184 nan 8.280 nan 0.000 0.460 123 V N 0.926 120.863 119.914 0.037 0.000 2.876 123 V HA 0.688 4.808 4.120 0.000 0.000 0.312 123 V C -1.100 174.980 176.094 -0.024 0.000 1.085 123 V CA -0.814 61.491 62.300 0.009 0.000 0.945 123 V CB 2.051 33.857 31.823 -0.029 0.000 1.017 123 V HN 0.862 nan 8.190 nan 0.000 0.428 124 N N 1.972 120.661 118.700 -0.018 0.000 2.554 124 N HA 0.486 5.226 4.740 0.000 0.000 0.271 124 N C -0.110 175.388 175.510 -0.020 0.000 1.081 124 N CA 0.295 53.316 53.050 -0.048 0.000 0.994 124 N CB 2.376 40.841 38.487 -0.036 0.000 1.641 124 N HN 1.046 nan 8.380 nan 0.000 0.511 125 A N 2.670 125.400 122.820 -0.150 0.000 2.169 125 A HA 0.058 4.378 4.320 0.000 0.000 0.210 125 A C 1.225 178.888 177.584 0.131 0.000 1.168 125 A CA 0.636 52.601 52.037 -0.119 0.000 0.813 125 A CB -0.195 18.613 19.000 -0.320 0.000 0.861 125 A HN 0.776 nan 8.150 nan 0.000 0.481 126 N N -0.042 118.764 118.700 0.177 0.000 2.254 126 N HA 0.136 4.876 4.740 0.000 0.000 0.190 126 N C 0.011 175.631 175.510 0.183 0.000 1.107 126 N CA -0.078 53.118 53.050 0.243 0.000 0.869 126 N CB -0.198 38.479 38.487 0.316 0.000 0.983 126 N HN 0.385 nan 8.380 nan 0.000 0.487 127 I N 2.155 122.839 120.570 0.190 0.000 2.379 127 I HA 0.143 4.313 4.170 0.000 0.000 0.290 127 I C -0.110 176.103 176.117 0.160 0.000 1.063 127 I CA -0.413 60.994 61.300 0.178 0.000 1.351 127 I CB 0.719 38.887 38.000 0.281 0.000 1.410 127 I HN -0.103 nan 8.210 nan 0.000 0.505 128 I N 5.622 126.254 120.570 0.103 0.000 2.321 128 I HA 0.130 4.300 4.170 0.000 0.000 0.291 128 I C 0.272 176.414 176.117 0.043 0.000 0.998 128 I CA -0.353 60.992 61.300 0.076 0.000 1.227 128 I CB 1.126 39.166 38.000 0.067 0.000 1.368 128 I HN 0.515 nan 8.210 nan 0.000 0.466 129 D N 5.519 125.929 120.400 0.017 0.000 2.412 129 D HA 0.102 4.742 4.640 0.000 0.000 0.257 129 D C 1.029 177.331 176.300 0.004 0.000 1.217 129 D CA 0.120 54.117 54.000 -0.006 0.000 0.897 129 D CB 1.341 42.116 40.800 -0.041 0.000 1.132 129 D HN 0.668 nan 8.370 nan 0.000 0.493 130 A N 5.492 128.317 122.820 0.008 0.000 2.125 130 A HA -0.157 4.163 4.320 0.000 0.000 0.219 130 A C 1.935 179.521 177.584 0.003 0.000 1.156 130 A CA 0.964 53.005 52.037 0.008 0.000 0.671 130 A CB -0.054 18.952 19.000 0.009 0.000 0.794 130 A HN 0.452 nan 8.150 nan 0.000 0.459 131 K N -0.506 119.892 120.400 -0.003 0.000 2.186 131 K HA -0.038 4.282 4.320 0.000 0.000 0.202 131 K C 1.939 178.534 176.600 -0.008 0.000 1.052 131 K CA 1.764 58.046 56.287 -0.007 0.000 0.965 131 K CB -0.671 31.820 32.500 -0.015 0.000 0.746 131 K HN 0.681 nan 8.250 nan 0.000 0.457 132 T N -3.442 111.107 114.554 -0.010 0.000 3.014 132 T HA 0.198 4.548 4.350 0.000 0.000 0.250 132 T C 1.435 176.138 174.700 0.005 0.000 1.060 132 T CA 0.702 62.798 62.100 -0.007 0.000 1.040 132 T CB 0.291 69.150 68.868 -0.015 0.000 0.971 132 T HN 0.264 nan 8.240 nan 0.000 0.497 133 G N 1.590 110.397 108.800 0.010 0.000 2.166 133 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 133 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 133 G C -0.059 174.862 174.900 0.035 0.000 0.986 133 G CA 0.671 45.784 45.100 0.021 0.000 0.683 133 G HN 0.703 nan 8.290 nan 0.000 0.527 134 K N -0.056 120.364 120.400 0.033 0.000 2.350 134 K HA 0.543 4.863 4.320 0.000 0.000 0.241 134 K C -2.401 174.230 176.600 0.052 0.000 0.994 134 K CA -2.368 53.950 56.287 0.052 0.000 0.839 134 K CB 1.963 34.485 32.500 0.036 0.000 1.244 134 K HN -0.095 nan 8.250 nan 0.000 0.443 138 T N 4.014 118.652 114.554 0.141 0.000 2.831 138 T HA 0.094 4.444 4.350 0.000 0.000 0.291 138 T C -1.738 172.913 174.700 -0.082 0.000 0.981 138 T CA -0.563 61.522 62.100 -0.025 0.000 1.174 138 T CB 0.581 69.422 68.868 -0.045 0.000 0.929 138 T HN 0.296 nan 8.240 nan 0.000 0.532 139 P HA -0.016 nan 4.420 nan 0.000 0.220 139 P C -0.172 176.994 177.300 -0.223 0.000 1.152 139 P CA 1.100 64.024 63.100 -0.293 0.000 0.812 139 P CB 0.041 31.392 31.700 -0.583 0.000 0.792 140 Y N -2.152 118.025 120.300 -0.204 0.000 2.638 140 Y HA 0.701 5.251 4.550 0.000 0.000 0.335 140 Y C -1.652 174.237 175.900 -0.018 0.000 1.155 140 Y CA -2.171 55.860 58.100 -0.116 0.000 1.046 140 Y CB 0.536 38.916 38.460 -0.133 0.000 1.303 140 Y HN -0.201 nan 8.280 nan 0.000 0.460 141 L N 2.794 124.174 121.223 0.262 0.000 2.386 141 L HA 0.764 5.104 4.340 0.000 0.000 0.271 141 L C -1.805 175.254 176.870 0.315 0.000 0.993 141 L CA -0.794 54.176 54.840 0.218 0.000 0.819 141 L CB 1.777 43.936 42.059 0.168 0.000 1.294 141 L HN 0.737 nan 8.230 nan 0.000 0.414 142 I N 4.339 125.060 120.570 0.251 0.000 2.359 142 I HA 0.388 4.558 4.170 0.000 0.000 0.284 142 I C -0.741 175.461 176.117 0.143 0.000 1.018 142 I CA -0.456 60.950 61.300 0.177 0.000 1.173 142 I CB 1.502 39.600 38.000 0.164 0.000 1.326 142 I HN 0.616 nan 8.210 nan 0.000 0.462 143 Q N 5.309 125.199 119.800 0.150 0.000 2.347 143 Q HA 0.260 4.600 4.340 0.000 0.000 0.262 143 Q C -1.053 175.003 176.000 0.092 0.000 0.980 143 Q CA -0.518 55.375 55.803 0.150 0.000 0.867 143 Q CB 1.007 29.897 28.738 0.254 0.000 1.242 143 Q HN 0.370 nan 8.270 nan 0.000 0.453 144 D N 3.108 123.551 120.400 0.071 0.000 2.412 144 D HA 0.129 4.769 4.640 0.000 0.000 0.257 144 D C -0.778 175.548 176.300 0.043 0.000 1.217 144 D CA 0.677 54.707 54.000 0.051 0.000 0.897 144 D CB 0.598 41.428 40.800 0.050 0.000 1.132 144 D HN 0.404 nan 8.370 nan 0.000 0.493 145 T N 3.413 117.981 114.554 0.023 0.000 2.840 145 T HA 0.364 4.714 4.350 0.000 0.000 0.287 145 T C 0.388 175.086 174.700 -0.004 0.000 0.991 145 T CA -0.838 61.269 62.100 0.013 0.000 0.964 145 T CB 1.361 70.234 68.868 0.008 0.000 0.954 145 T HN 0.095 nan 8.240 nan 0.000 0.438 146 R N 1.953 122.457 120.500 0.006 0.000 2.340 146 R HA 0.590 4.930 4.340 0.000 0.000 0.300 146 R C 0.013 176.311 176.300 -0.003 0.000 1.069 146 R CA -0.527 55.579 56.100 0.010 0.000 0.984 146 R CB 0.775 31.083 30.300 0.014 0.000 1.003 146 R HN 0.551 nan 8.270 nan 0.000 0.459 147 V N -0.394 119.523 119.914 0.005 0.000 3.040 147 V HA 0.593 4.714 4.120 0.000 0.000 0.312 147 V C -0.441 175.683 176.094 0.050 0.000 1.115 147 V CA -1.012 61.285 62.300 -0.005 0.000 0.998 147 V CB 2.260 34.035 31.823 -0.080 0.000 1.042 147 V HN 0.353 nan 8.190 nan 0.000 0.433 148 V N 3.354 123.292 119.914 0.041 0.000 2.398 148 V HA 0.438 4.558 4.120 0.000 0.000 0.286 148 V C -0.041 176.111 176.094 0.097 0.000 1.026 148 V CA -0.214 62.129 62.300 0.071 0.000 0.868 148 V CB 1.126 32.971 31.823 0.036 0.000 0.982 148 V HN 1.218 nan 8.190 nan 0.000 0.443 149 D N 3.375 123.887 120.400 0.187 0.000 2.414 149 D HA 0.088 4.728 4.640 0.000 0.000 0.251 149 D C 1.415 177.778 176.300 0.105 0.000 1.252 149 D CA 0.129 54.229 54.000 0.167 0.000 0.999 149 D CB 0.627 41.604 40.800 0.294 0.000 1.093 149 D HN 0.456 nan 8.370 nan 0.000 0.515 150 S N -1.305 114.449 115.700 0.090 0.000 2.474 150 S HA -0.142 4.328 4.470 0.000 0.000 0.235 150 S C 0.771 175.406 174.600 0.058 0.000 0.997 150 S CA 0.614 58.851 58.200 0.061 0.000 0.949 150 S CB -0.312 62.920 63.200 0.053 0.000 0.766 150 S HN 0.474 nan 8.310 nan 0.000 0.517 151 D N 1.048 121.494 120.400 0.076 0.000 2.339 151 D HA 0.249 4.889 4.640 0.000 0.000 0.217 151 D C 1.467 177.797 176.300 0.051 0.000 1.050 151 D CA 0.746 54.782 54.000 0.061 0.000 0.856 151 D CB 0.202 41.043 40.800 0.069 0.000 0.922 151 D HN 0.605 nan 8.370 nan 0.000 0.518 152 G N 1.827 110.661 108.800 0.055 0.000 2.179 152 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 152 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 152 G C 0.381 175.299 174.900 0.030 0.000 0.977 152 G CA 0.503 45.626 45.100 0.038 0.000 0.641 152 G HN 0.468 nan 8.290 nan 0.000 0.533 153 Q N 0.190 120.014 119.800 0.040 0.000 2.354 153 Q HA 0.638 4.978 4.340 0.000 0.000 0.244 153 Q C 0.366 176.327 176.000 -0.066 0.000 0.969 153 Q CA -0.581 55.205 55.803 -0.029 0.000 0.885 153 Q CB 0.507 29.210 28.738 -0.058 0.000 1.241 153 Q HN 0.437 nan 8.270 nan 0.000 0.461 154 I N 3.667 124.147 120.570 -0.151 0.000 2.396 154 I HA 0.305 4.475 4.170 0.000 0.000 0.292 154 I C -0.097 175.850 176.117 -0.283 0.000 0.999 154 I CA -0.571 60.660 61.300 -0.115 0.000 1.310 154 I CB 0.822 38.790 38.000 -0.054 0.000 1.404 154 I HN 0.650 nan 8.210 nan 0.000 0.496 155 H N 3.161 122.265 119.070 0.058 0.000 2.821 155 H HA 0.357 4.913 4.556 0.000 0.000 0.373 155 H C -0.945 174.404 175.328 0.035 0.000 1.165 155 H CA -0.769 55.336 56.048 0.095 0.000 1.154 155 H CB 2.271 32.142 29.762 0.182 0.000 1.765 155 H HN 0.368 nan 8.280 nan 0.000 0.549 156 T N 2.963 117.630 114.554 0.188 0.000 2.753 156 T HA 0.179 4.529 4.350 0.000 0.000 0.297 156 T C 0.029 174.769 174.700 0.067 0.000 0.981 156 T CA -0.553 61.605 62.100 0.096 0.000 0.956 156 T CB 0.189 69.108 68.868 0.085 0.000 0.936 156 T HN 0.096 nan 8.240 nan 0.000 0.463 157 L N 4.606 125.800 121.223 -0.049 0.000 2.276 157 L HA 0.423 4.764 4.340 0.000 0.000 0.286 157 L C 0.275 177.098 176.870 -0.079 0.000 1.061 157 L CA -0.308 54.429 54.840 -0.172 0.000 0.807 157 L CB 0.551 42.407 42.059 -0.339 0.000 1.177 157 L HN 0.478 nan 8.230 nan 0.000 0.429 158 R N 6.630 127.104 120.500 -0.043 0.000 2.235 158 R HA 0.405 4.745 4.340 0.000 0.000 0.338 158 R C -0.892 175.369 176.300 -0.065 0.000 1.087 158 R CA -0.278 55.815 56.100 -0.011 0.000 0.948 158 R CB 0.229 30.551 30.300 0.037 0.000 1.099 158 R HN 0.574 nan 8.270 nan 0.000 0.483 159 I N 2.039 122.553 120.570 -0.093 0.000 2.312 159 I HA 0.213 4.383 4.170 0.000 0.000 0.290 159 I C 0.906 176.837 176.117 -0.310 0.000 1.008 159 I CA -0.394 60.758 61.300 -0.246 0.000 1.226 159 I CB 1.703 39.519 38.000 -0.308 0.000 1.371 159 I HN 0.561 nan 8.210 nan 0.000 0.468 160 G N 6.022 114.643 108.800 -0.297 0.000 2.338 160 G HA2 0.487 4.448 3.960 0.000 0.000 0.298 160 G HA3 0.487 4.448 3.960 0.000 0.000 0.298 160 G C -1.225 173.479 174.900 -0.327 0.000 1.140 160 G CA -0.159 44.832 45.100 -0.182 0.000 0.860 160 G HN 0.439 nan 8.290 nan 0.000 0.470 161 Y N 1.173 121.508 120.300 0.059 0.000 2.364 161 Y HA 0.590 5.140 4.550 0.000 0.000 0.340 161 Y C 0.124 176.047 175.900 0.040 0.000 0.975 161 Y CA -0.937 57.188 58.100 0.041 0.000 1.089 161 Y CB 2.468 40.942 38.460 0.024 0.000 1.192 161 Y HN 0.489 nan 8.280 nan 0.000 0.454 162 I N 2.050 122.702 120.570 0.138 0.000 2.533 162 I HA 0.804 4.974 4.170 0.000 0.000 0.290 162 I C -0.530 175.465 176.117 -0.203 0.000 1.056 162 I CA -0.396 60.879 61.300 -0.041 0.000 1.057 162 I CB 1.552 39.515 38.000 -0.062 0.000 1.240 162 I HN 0.762 nan 8.210 nan 0.000 0.423 163 G N 5.958 114.538 108.800 -0.367 0.000 2.420 163 G HA2 0.712 4.672 3.960 0.000 0.000 0.331 163 G HA3 0.712 4.672 3.960 0.000 0.000 0.331 163 G C -1.636 172.892 174.900 -0.619 0.000 1.168 163 G CA -0.367 44.551 45.100 -0.302 0.000 0.936 163 G HN 0.433 nan 8.290 nan 0.000 0.479 164 F N -0.114 119.911 119.950 0.125 0.000 2.599 164 F HA 0.669 5.196 4.527 0.000 0.000 0.311 164 F C -0.088 175.799 175.800 0.146 0.000 1.076 164 F CA -1.003 57.073 58.000 0.127 0.000 0.937 164 F CB 2.551 41.623 39.000 0.120 0.000 1.282 164 F HN 0.431 nan 8.300 nan 0.000 0.460 165 V N 2.557 122.662 119.914 0.318 0.000 2.962 165 V HA 0.671 4.791 4.120 0.000 0.000 0.313 165 V C -2.545 173.661 176.094 0.187 0.000 1.099 165 V CA -2.797 59.648 62.300 0.242 0.000 0.971 165 V CB 2.923 34.858 31.823 0.186 0.000 1.028 165 V HN 0.475 nan 8.190 nan 0.000 0.430 166 P HA 0.312 nan 4.420 nan 0.000 0.275 166 P C -2.330 174.981 177.300 0.018 0.000 1.227 166 P CA -1.549 61.595 63.100 0.073 0.000 0.781 166 P CB 0.328 32.068 31.700 0.066 0.000 0.906 167 P HA -0.133 nan 4.420 nan 0.000 0.228 167 P C 0.860 178.042 177.300 -0.196 0.000 1.151 167 P CA 1.185 64.236 63.100 -0.082 0.000 0.770 167 P CB 0.049 31.712 31.700 -0.062 0.000 0.786 168 Q N 0.079 119.676 119.800 -0.340 0.000 2.500 168 Q HA -0.006 4.334 4.340 0.000 0.000 0.213 168 Q C 1.432 177.023 176.000 -0.682 0.000 0.974 168 Q CA 0.234 55.592 55.803 -0.741 0.000 0.918 168 Q CB -1.118 26.813 28.738 -1.344 0.000 0.980 168 Q HN 0.499 nan 8.270 nan 0.000 0.505 172 W N 2.770 124.061 121.300 -0.016 0.000 2.350 172 W HA 0.138 4.798 4.660 0.000 0.000 0.289 172 W C 0.823 177.339 176.519 -0.004 0.000 1.215 172 W CA 1.060 58.400 57.345 -0.009 0.000 1.236 172 W CB -0.258 29.185 29.460 -0.029 0.000 1.130 172 W HN 0.307 nan 8.180 nan 0.000 0.541 173 D N -1.103 119.418 120.400 0.201 0.000 2.819 173 D HA 0.031 4.671 4.640 0.000 0.000 0.326 173 D C 1.567 177.910 176.300 0.073 0.000 1.408 173 D CA -0.048 54.032 54.000 0.134 0.000 0.811 173 D CB 0.439 41.328 40.800 0.149 0.000 1.148 173 D HN 0.034 nan 8.370 nan 0.000 0.457 174 K N 1.003 121.434 120.400 0.051 0.000 2.052 174 K HA -0.254 4.066 4.320 0.000 0.000 0.215 174 K C 1.871 178.492 176.600 0.036 0.000 1.053 174 K CA 1.851 58.152 56.287 0.024 0.000 0.934 174 K CB 0.157 32.666 32.500 0.014 0.000 0.717 174 K HN 0.104 nan 8.250 nan 0.000 0.450 175 A N 1.496 124.346 122.820 0.049 0.000 1.873 175 A HA -0.232 4.088 4.320 0.000 0.000 0.218 175 A C 1.883 179.503 177.584 0.059 0.000 1.193 175 A CA 2.086 54.154 52.037 0.051 0.000 0.629 175 A CB -0.834 18.200 19.000 0.056 0.000 0.826 175 A HN 0.438 nan 8.150 nan 0.000 0.447 176 N N -0.651 118.094 118.700 0.075 0.000 2.381 176 N HA -0.021 4.719 4.740 0.000 0.000 0.182 176 N C 1.353 176.918 175.510 0.091 0.000 1.025 176 N CA 1.248 54.355 53.050 0.095 0.000 0.888 176 N CB -0.127 38.436 38.487 0.127 0.000 0.965 176 N HN 0.562 nan 8.380 nan 0.000 0.438 177 L N -1.309 119.951 121.223 0.063 0.000 2.766 177 L HA 0.189 4.529 4.340 0.000 0.000 0.241 177 L C 0.285 177.168 176.870 0.022 0.000 1.080 177 L CA -0.358 54.508 54.840 0.042 0.000 0.909 177 L CB 0.012 42.068 42.059 -0.004 0.000 1.277 177 L HN -0.134 nan 8.230 nan 0.000 0.510 178 N N 1.233 119.943 118.700 0.018 0.000 2.357 178 N HA 0.110 4.850 4.740 0.000 0.000 0.257 178 N C 1.201 176.720 175.510 0.014 0.000 1.250 178 N CA 1.540 54.595 53.050 0.009 0.000 0.862 178 N CB 0.709 39.201 38.487 0.008 0.000 1.066 178 N HN 0.341 nan 8.380 nan 0.000 0.468 179 G N 2.525 111.330 108.800 0.008 0.000 2.196 179 G HA2 -0.343 3.617 3.960 0.000 0.000 0.268 179 G HA3 -0.343 3.617 3.960 0.000 0.000 0.268 179 G C 0.870 175.779 174.900 0.016 0.000 0.975 179 G CA 1.008 46.114 45.100 0.011 0.000 0.648 179 G HN 0.662 nan 8.290 nan 0.000 0.538 180 K N -1.050 119.363 120.400 0.022 0.000 2.367 180 K HA 0.472 4.792 4.320 0.000 0.000 0.198 180 K C 0.800 177.417 176.600 0.028 0.000 1.132 180 K CA 1.086 57.392 56.287 0.031 0.000 0.941 180 K CB 1.107 33.638 32.500 0.052 0.000 1.052 180 K HN 0.871 nan 8.250 nan 0.000 0.507 181 V N -0.769 119.158 119.914 0.022 0.000 3.049 181 V HA 0.564 4.684 4.120 0.000 0.000 0.309 181 V C -0.648 175.447 176.094 0.001 0.000 1.148 181 V CA -0.929 61.382 62.300 0.018 0.000 0.990 181 V CB 1.688 33.528 31.823 0.029 0.000 1.039 181 V HN 0.224 nan 8.190 nan 0.000 0.430 182 T N -0.091 114.468 114.554 0.008 0.000 2.927 182 T HA 0.885 5.235 4.350 0.000 0.000 0.286 182 T C -0.649 174.057 174.700 0.010 0.000 1.040 182 T CA -0.847 61.252 62.100 -0.001 0.000 1.010 182 T CB 1.830 70.702 68.868 0.006 0.000 1.177 182 T HN 1.240 nan 8.240 nan 0.000 0.546 183 V N 1.994 121.910 119.914 0.004 0.000 2.577 183 V HA 0.472 4.592 4.120 0.000 0.000 0.303 183 V C -0.573 175.548 176.094 0.045 0.000 1.042 183 V CA -1.163 61.152 62.300 0.026 0.000 0.872 183 V CB 1.710 33.529 31.823 -0.007 0.000 0.998 183 V HN 0.873 nan 8.190 nan 0.000 0.423 184 N N 1.762 120.515 118.700 0.089 0.000 2.483 184 N HA 0.195 4.935 4.740 0.000 0.000 0.269 184 N C -0.361 175.212 175.510 0.105 0.000 1.209 184 N CA -0.463 52.645 53.050 0.096 0.000 0.969 184 N CB 0.912 39.476 38.487 0.129 0.000 1.173 184 N HN 0.895 nan 8.380 nan 0.000 0.475 185 D N 0.390 120.842 120.400 0.086 0.000 2.533 185 D HA -0.030 4.610 4.640 0.000 0.000 0.236 185 D C 1.378 177.748 176.300 0.117 0.000 1.137 185 D CA 0.082 54.135 54.000 0.089 0.000 0.867 185 D CB 0.454 41.312 40.800 0.097 0.000 1.170 185 D HN 0.384 nan 8.370 nan 0.000 0.474 186 I N 2.421 123.042 120.570 0.085 0.000 2.118 186 I HA -0.344 3.826 4.170 0.000 0.000 0.241 186 I C 2.159 178.174 176.117 -0.170 0.000 1.070 186 I CA 1.380 62.659 61.300 -0.035 0.000 1.327 186 I CB -0.414 37.524 38.000 -0.103 0.000 1.034 186 I HN 0.538 nan 8.210 nan 0.000 0.405 187 T N -0.082 114.451 114.554 -0.036 0.000 2.777 187 T HA -0.121 4.229 4.350 0.000 0.000 0.266 187 T C 1.749 176.425 174.700 -0.040 0.000 1.040 187 T CA 1.052 63.112 62.100 -0.066 0.000 1.141 187 T CB -0.196 68.659 68.868 -0.021 0.000 0.868 187 T HN 0.328 nan 8.240 nan 0.000 0.444 188 E N 0.992 121.208 120.200 0.027 0.000 2.204 188 E HA -0.059 4.291 4.350 0.000 0.000 0.194 188 E C 2.347 178.995 176.600 0.080 0.000 0.989 188 E CA 0.979 57.399 56.400 0.032 0.000 0.824 188 E CB -0.406 29.325 29.700 0.050 0.000 0.756 188 E HN 0.483 nan 8.360 nan 0.000 0.477 189 T N 1.275 115.930 114.554 0.168 0.000 2.777 189 T HA -0.067 4.283 4.350 0.000 0.000 0.266 189 T C 2.057 177.008 174.700 0.418 0.000 1.040 189 T CA 1.267 63.566 62.100 0.332 0.000 1.141 189 T CB -0.174 69.006 68.868 0.520 0.000 0.868 189 T HN 0.249 nan 8.240 nan 0.000 0.444 190 A N 2.111 125.135 122.820 0.340 0.000 1.883 190 A HA -0.174 4.146 4.320 0.000 0.000 0.217 190 A C 2.373 180.050 177.584 0.155 0.000 1.186 190 A CA 1.558 53.773 52.037 0.296 0.000 0.624 190 A CB -0.550 18.455 19.000 0.008 0.000 0.822 190 A HN 0.408 nan 8.150 nan 0.000 0.444 191 R N -0.774 119.761 120.500 0.058 0.000 2.148 191 R HA -0.083 4.257 4.340 0.000 0.000 0.227 191 R C 2.319 178.616 176.300 -0.005 0.000 1.103 191 R CA 1.301 57.405 56.100 0.006 0.000 0.983 191 R CB -0.199 30.080 30.300 -0.035 0.000 0.874 191 R HN 0.524 nan 8.270 nan 0.000 0.451 192 K N 0.053 120.445 120.400 -0.014 0.000 2.031 192 K HA -0.125 4.195 4.320 0.000 0.000 0.205 192 K C 1.551 178.059 176.600 -0.154 0.000 1.049 192 K CA 1.396 57.606 56.287 -0.129 0.000 0.939 192 K CB 0.036 32.390 32.500 -0.244 0.000 0.717 192 K HN 0.118 nan 8.250 nan 0.000 0.438 193 Y N 0.852 121.192 120.300 0.067 0.000 2.314 193 Y HA 0.043 4.593 4.550 0.000 0.000 0.294 193 Y C 2.090 177.933 175.900 -0.095 0.000 1.119 193 Y CA 0.521 58.630 58.100 0.016 0.000 1.179 193 Y CB -0.074 38.432 38.460 0.076 0.000 1.025 193 Y HN -0.023 nan 8.280 nan 0.000 0.541 194 I N 0.430 121.061 120.570 0.102 0.000 2.163 194 I HA -0.264 3.906 4.170 0.000 0.000 0.243 194 I C -0.571 175.530 176.117 -0.027 0.000 1.085 194 I CA 1.325 62.633 61.300 0.013 0.000 1.347 194 I CB -1.537 36.486 38.000 0.037 0.000 1.044 194 I HN 0.146 nan 8.210 nan 0.000 0.408 195 P HA -0.183 nan 4.420 nan 0.000 0.216 195 P C 0.721 178.006 177.300 -0.025 0.000 1.150 195 P CA 1.183 64.270 63.100 -0.022 0.000 0.837 195 P CB -0.071 31.616 31.700 -0.021 0.000 0.786 199 A N 1.683 124.500 122.820 -0.004 0.000 1.969 199 A HA -0.065 4.255 4.320 0.000 0.000 0.218 199 A C 1.591 179.192 177.584 0.028 0.000 1.169 199 A CA 1.188 53.233 52.037 0.013 0.000 0.635 199 A CB -0.179 18.830 19.000 0.015 0.000 0.810 199 A HN 0.116 nan 8.150 nan 0.000 0.445 200 K N -1.364 119.057 120.400 0.035 0.000 2.487 200 K HA 0.183 4.503 4.320 0.000 0.000 0.192 200 K C 0.933 177.567 176.600 0.057 0.000 1.027 200 K CA 0.509 56.833 56.287 0.062 0.000 1.054 200 K CB 0.004 32.567 32.500 0.105 0.000 0.824 200 K HN 0.650 nan 8.250 nan 0.000 0.510 201 G N 0.910 109.734 108.800 0.040 0.000 2.168 201 G HA2 -0.232 3.728 3.960 0.000 0.000 0.197 201 G HA3 -0.232 3.728 3.960 0.000 0.000 0.197 201 G C 0.166 175.094 174.900 0.047 0.000 0.997 201 G CA -0.197 44.932 45.100 0.048 0.000 0.658 201 G HN 0.389 nan 8.290 nan 0.000 0.513 202 A N 0.436 123.270 122.820 0.022 0.000 2.561 202 A HA 0.427 4.747 4.320 0.000 0.000 0.251 202 A C 1.272 178.867 177.584 0.017 0.000 1.062 202 A CA 1.232 53.269 52.037 -0.000 0.000 0.761 202 A CB 0.208 19.181 19.000 -0.044 0.000 0.986 202 A HN 0.280 nan 8.150 nan 0.000 0.510 203 D N 1.262 121.677 120.400 0.025 0.000 2.216 203 D HA 0.076 4.716 4.640 0.000 0.000 0.208 203 D C 0.179 176.488 176.300 0.015 0.000 0.960 203 D CA 1.236 55.282 54.000 0.077 0.000 0.861 203 D CB 0.254 41.118 40.800 0.105 0.000 0.985 203 D HN 0.297 nan 8.370 nan 0.000 0.493 204 V N 1.366 121.239 119.914 -0.067 0.000 2.656 204 V HA 0.300 4.420 4.120 0.000 0.000 0.307 204 V C -0.214 175.802 176.094 -0.130 0.000 1.051 204 V CA -0.766 61.476 62.300 -0.098 0.000 0.893 204 V CB 2.829 34.562 31.823 -0.149 0.000 0.999 204 V HN -0.254 nan 8.190 nan 0.000 0.426 205 V N 5.355 125.212 119.914 -0.096 0.000 2.334 205 V HA 0.418 4.538 4.120 0.000 0.000 0.281 205 V C -0.270 175.778 176.094 -0.076 0.000 1.016 205 V CA -0.519 61.724 62.300 -0.094 0.000 0.832 205 V CB 1.768 33.561 31.823 -0.049 0.000 0.999 205 V HN 0.606 nan 8.190 nan 0.000 0.439 206 V N 6.171 126.016 119.914 -0.115 0.000 2.328 206 V HA 0.345 4.465 4.120 0.000 0.000 0.278 206 V C 0.104 176.250 176.094 0.088 0.000 1.021 206 V CA -0.598 61.683 62.300 -0.032 0.000 0.838 206 V CB 1.772 33.537 31.823 -0.097 0.000 0.999 206 V HN 0.589 nan 8.190 nan 0.000 0.447 207 V N 6.317 126.309 119.914 0.131 0.000 2.432 207 V HA 0.247 4.367 4.120 0.000 0.000 0.271 207 V C 0.112 176.350 176.094 0.239 0.000 1.046 207 V CA -0.202 62.234 62.300 0.227 0.000 0.945 207 V CB 1.643 33.602 31.823 0.226 0.000 0.992 207 V HN 0.631 nan 8.190 nan 0.000 0.471 208 V N 5.299 125.367 119.914 0.256 0.000 2.275 208 V HA 0.650 4.770 4.120 0.000 0.000 0.272 208 V C 0.384 176.658 176.094 0.300 0.000 1.028 208 V CA -0.489 61.952 62.300 0.235 0.000 0.810 208 V CB 1.136 33.060 31.823 0.168 0.000 1.043 208 V HN 0.908 nan 8.190 nan 0.000 0.453 209 A N 2.699 125.719 122.820 0.333 0.000 2.273 209 A HA 0.571 4.891 4.320 0.000 0.000 0.315 209 A C -0.334 177.445 177.584 0.326 0.000 1.256 209 A CA -0.539 51.721 52.037 0.371 0.000 0.851 209 A CB 0.071 19.229 19.000 0.263 0.000 1.172 209 A HN 0.919 nan 8.150 nan 0.000 0.508 210 H N 1.944 121.158 119.070 0.240 0.000 2.998 210 H HA 0.503 5.059 4.556 0.000 0.000 0.241 210 H C 0.009 175.431 175.328 0.156 0.000 1.852 210 H CA 1.167 57.342 56.048 0.211 0.000 1.419 210 H CB -0.138 29.725 29.762 0.168 0.000 1.793 210 H HN 0.559 nan 8.280 nan 0.000 0.553 211 S N 2.310 118.061 115.700 0.085 0.000 2.542 211 S HA 0.545 5.015 4.470 0.000 0.000 0.276 211 S C 0.041 174.762 174.600 0.202 0.000 1.148 211 S CA -0.312 57.942 58.200 0.090 0.000 0.886 211 S CB 0.841 64.081 63.200 0.067 0.000 1.109 211 S HN 0.721 nan 8.310 nan 0.000 0.458 212 G N 1.282 110.234 108.800 0.253 0.000 2.543 212 G HA2 0.570 4.530 3.960 0.000 0.000 0.290 212 G HA3 0.570 4.530 3.960 0.000 0.000 0.290 212 G C -0.940 173.968 174.900 0.013 0.000 1.310 212 G CA -0.515 44.738 45.100 0.255 0.000 1.025 212 G HN 0.806 nan 8.290 nan 0.000 0.502 213 L N 0.175 121.399 121.223 0.002 0.000 2.296 213 L HA 0.720 5.060 4.340 0.000 0.000 0.286 213 L C -0.038 176.845 176.870 0.022 0.000 1.023 213 L CA -0.563 54.153 54.840 -0.206 0.000 0.812 213 L CB 1.614 43.379 42.059 -0.491 0.000 1.223 213 L HN 0.480 nan 8.230 nan 0.000 0.421 214 S N 3.254 118.925 115.700 -0.047 0.000 2.541 214 S HA 0.790 5.260 4.470 0.000 0.000 0.280 214 S C 0.455 175.003 174.600 -0.088 0.000 1.112 214 S CA -0.049 58.160 58.200 0.016 0.000 0.925 214 S CB 1.743 64.979 63.200 0.059 0.000 1.067 214 S HN 0.955 nan 8.310 nan 0.000 0.479 215 A N 2.678 125.450 122.820 -0.079 0.000 2.251 215 A HA 0.280 4.600 4.320 0.000 0.000 0.209 215 A C 0.263 177.768 177.584 -0.132 0.000 1.187 215 A CA 0.018 51.919 52.037 -0.226 0.000 0.823 215 A CB -0.446 18.466 19.000 -0.146 0.000 0.846 215 A HN 0.788 nan 8.150 nan 0.000 0.486 216 D N 1.942 122.340 120.400 -0.003 0.000 2.419 216 D HA 0.212 4.852 4.640 0.000 0.000 0.236 216 D C -2.168 174.204 176.300 0.118 0.000 1.165 216 D CA -0.834 53.198 54.000 0.052 0.000 0.882 216 D CB 0.334 41.180 40.800 0.077 0.000 1.201 216 D HN 0.218 nan 8.370 nan 0.000 0.443 217 P HA -0.030 nan 4.420 nan 0.000 0.271 217 P C -0.370 176.920 177.300 -0.017 0.000 1.216 217 P CA -0.318 62.818 63.100 0.059 0.000 0.776 217 P CB 0.150 31.856 31.700 0.010 0.000 0.881 218 Y N 2.820 122.961 120.300 -0.265 0.000 2.895 218 Y HA -0.058 4.492 4.550 0.000 0.000 0.334 218 Y C 0.214 175.886 175.900 -0.379 0.000 1.261 218 Y CA 1.095 58.752 58.100 -0.738 0.000 1.560 218 Y CB 0.298 38.325 38.460 -0.723 0.000 1.253 218 Y HN 0.380 nan 8.280 nan 0.000 0.582 219 Q N 4.367 123.393 119.800 -1.290 0.000 2.379 219 Q HA 0.664 5.004 4.340 0.000 0.000 0.278 219 Q C -0.706 174.598 176.000 -1.160 0.000 1.068 219 Q CA -0.906 54.312 55.803 -0.975 0.000 0.816 219 Q CB 2.137 30.610 28.738 -0.443 0.000 1.387 219 Q HN 0.916 nan 8.270 nan 0.000 0.413 223 E N 1.475 121.703 120.200 0.047 0.000 2.106 223 E HA -0.094 4.256 4.350 0.000 0.000 0.192 223 E C -0.110 176.563 176.600 0.122 0.000 0.984 223 E CA 0.950 57.396 56.400 0.076 0.000 0.806 223 E CB 0.012 29.784 29.700 0.120 0.000 0.750 223 E HN 0.615 nan 8.360 nan 0.000 0.458 224 N N 0.716 119.503 118.700 0.145 0.000 2.626 224 N HA 0.124 4.864 4.740 0.000 0.000 0.242 224 N C -1.077 174.476 175.510 0.073 0.000 1.005 224 N CA -0.057 53.065 53.050 0.120 0.000 0.905 224 N CB 1.919 40.490 38.487 0.141 0.000 1.128 224 N HN -0.098 nan 8.380 nan 0.000 0.512 225 S N 0.282 115.991 115.700 0.014 0.000 2.578 225 S HA 0.071 4.541 4.470 0.000 0.000 0.231 225 S C 1.837 176.272 174.600 -0.275 0.000 0.994 225 S CA -0.332 57.895 58.200 0.046 0.000 0.956 225 S CB 0.604 63.918 63.200 0.190 0.000 0.870 225 S HN 0.266 nan 8.310 nan 0.000 0.494 226 V N 0.898 120.571 119.914 -0.401 0.000 2.490 226 V HA -0.203 3.918 4.120 0.000 0.000 0.250 226 V C 1.843 177.583 176.094 -0.590 0.000 1.061 226 V CA 1.705 63.664 62.300 -0.568 0.000 1.064 226 V CB -0.661 30.571 31.823 -0.985 0.000 0.670 226 V HN 0.631 nan 8.190 nan 0.000 0.461 227 Y N 0.323 120.165 120.300 -0.763 0.000 2.145 227 Y HA -0.291 4.259 4.550 0.000 0.000 0.286 227 Y C 2.360 177.951 175.900 -0.515 0.000 1.145 227 Y CA 2.062 59.759 58.100 -0.670 0.000 1.148 227 Y CB -0.308 37.741 38.460 -0.686 0.000 0.981 227 Y HN 0.396 nan 8.280 nan 0.000 0.507 228 Y N -0.934 119.373 120.300 0.012 0.000 2.263 228 Y HA -0.147 4.403 4.550 0.000 0.000 0.292 228 Y C 2.343 178.137 175.900 -0.178 0.000 1.130 228 Y CA 0.805 58.876 58.100 -0.049 0.000 1.179 228 Y CB -1.251 37.224 38.460 0.025 0.000 0.998 228 Y HN 0.063 nan 8.280 nan 0.000 0.532 229 L N 0.135 121.274 121.223 -0.140 0.000 2.081 229 L HA -0.268 4.072 4.340 0.000 0.000 0.212 229 L C 2.541 179.286 176.870 -0.208 0.000 1.080 229 L CA 1.927 56.651 54.840 -0.193 0.000 0.754 229 L CB -0.784 41.127 42.059 -0.246 0.000 0.893 229 L HN 0.387 nan 8.230 nan 0.000 0.433 230 S N -1.155 114.360 115.700 -0.308 0.000 2.507 230 S HA -0.189 4.282 4.470 0.000 0.000 0.235 230 S C 1.633 176.080 174.600 -0.255 0.000 0.988 230 S CA 0.761 58.774 58.200 -0.312 0.000 0.944 230 S CB -0.176 62.748 63.200 -0.460 0.000 0.762 230 S HN 0.543 nan 8.310 nan 0.000 0.526 231 Q N 0.403 120.070 119.800 -0.222 0.000 2.319 231 Q HA 0.304 4.644 4.340 0.000 0.000 0.202 231 Q C -0.604 175.336 176.000 -0.101 0.000 0.896 231 Q CA -0.137 55.578 55.803 -0.146 0.000 0.942 231 Q CB 0.811 29.489 28.738 -0.099 0.000 1.083 231 Q HN 0.393 nan 8.270 nan 0.000 0.510 232 V N 3.389 123.243 119.914 -0.100 0.000 2.432 232 V HA 0.178 4.298 4.120 0.000 0.000 0.271 232 V C -2.110 173.950 176.094 -0.057 0.000 1.046 232 V CA -1.774 60.481 62.300 -0.074 0.000 0.945 232 V CB 0.663 32.446 31.823 -0.067 0.000 0.992 232 V HN 0.073 nan 8.190 nan 0.000 0.471 233 P HA 0.245 nan 4.420 nan 0.000 0.266 233 P C 0.938 178.222 177.300 -0.026 0.000 1.195 233 P CA 1.087 64.166 63.100 -0.035 0.000 0.768 233 P CB 0.590 32.272 31.700 -0.030 0.000 0.838 234 G N 0.840 109.627 108.800 -0.022 0.000 2.176 234 G HA2 -0.204 3.756 3.960 0.000 0.000 0.253 234 G HA3 -0.204 3.756 3.960 0.000 0.000 0.253 234 G C 0.009 174.900 174.900 -0.015 0.000 0.979 234 G CA -0.196 44.894 45.100 -0.016 0.000 0.641 234 G HN 0.537 nan 8.290 nan 0.000 0.530 235 V N 1.771 121.673 119.914 -0.020 0.000 2.455 235 V HA 0.302 4.422 4.120 0.000 0.000 0.273 235 V C 0.900 176.982 176.094 -0.020 0.000 1.045 235 V CA 0.370 62.660 62.300 -0.017 0.000 0.976 235 V CB 1.460 33.265 31.823 -0.031 0.000 0.993 235 V HN 0.286 nan 8.190 nan 0.000 0.475 236 D N 3.365 123.755 120.400 -0.016 0.000 2.338 236 D HA 0.315 4.955 4.640 0.000 0.000 0.208 236 D C 0.587 176.884 176.300 -0.006 0.000 0.997 236 D CA 0.879 54.870 54.000 -0.015 0.000 0.880 236 D CB 1.156 41.942 40.800 -0.024 0.000 0.980 236 D HN 0.641 nan 8.370 nan 0.000 0.509 237 A N 0.242 123.065 122.820 0.005 0.000 2.589 237 A HA 0.635 4.955 4.320 0.000 0.000 0.296 237 A C -1.061 176.554 177.584 0.051 0.000 1.062 237 A CA -0.582 51.472 52.037 0.030 0.000 0.686 237 A CB 1.238 20.260 19.000 0.037 0.000 1.282 237 A HN -0.022 nan 8.150 nan 0.000 0.404 241 G N -0.815 108.033 108.800 0.080 0.000 2.441 241 G HA2 0.421 4.381 3.960 0.000 0.000 0.225 241 G HA3 0.421 4.381 3.960 0.000 0.000 0.225 241 G C -0.325 174.602 174.900 0.045 0.000 1.200 241 G CA 1.004 46.099 45.100 -0.009 0.000 0.947 241 G HN 2.238 nan 8.290 nan 0.000 0.484 242 H N -1.692 117.230 119.070 -0.246 0.000 4.843 242 H HA -0.251 4.305 4.556 0.000 0.000 0.075 242 H C 2.040 177.339 175.328 -0.049 0.000 0.584 242 H CA 3.519 59.360 56.048 -0.345 0.000 1.038 242 H CB -1.395 28.064 29.762 -0.506 0.000 0.452 242 H HN 1.580 nan 8.280 nan 0.000 0.765 243 A N 0.264 123.063 122.820 -0.035 0.000 2.119 243 A HA 0.034 4.354 4.320 0.000 0.000 0.217 243 A C 0.900 178.521 177.584 0.062 0.000 1.153 243 A CA 1.397 53.413 52.037 -0.035 0.000 0.692 243 A CB -0.680 18.413 19.000 0.156 0.000 0.799 243 A HN 0.912 nan 8.150 nan 0.000 0.458 244 H N -2.795 116.265 119.070 -0.016 0.000 2.899 244 H HA -0.204 4.352 4.556 0.000 0.000 0.282 244 H C 0.594 175.911 175.328 -0.017 0.000 1.198 244 H CA -0.170 55.863 56.048 -0.025 0.000 1.140 244 H CB -1.706 28.021 29.762 -0.060 0.000 1.317 244 H HN 0.756 nan 8.280 nan 0.000 0.375 245 A N 0.294 123.198 122.820 0.141 0.000 2.637 245 A HA 0.780 5.100 4.320 0.000 0.000 0.258 245 A C -0.038 177.589 177.584 0.073 0.000 1.250 245 A CA -0.289 51.835 52.037 0.146 0.000 0.931 245 A CB 1.533 20.717 19.000 0.307 0.000 1.488 245 A HN 0.081 nan 8.150 nan 0.000 0.464 246 V N 0.093 120.090 119.914 0.138 0.000 2.444 246 V HA 0.517 4.637 4.120 0.000 0.000 0.294 246 V C -1.254 174.972 176.094 0.220 0.000 1.022 246 V CA -0.092 62.209 62.300 0.002 0.000 0.850 246 V CB 0.838 32.562 31.823 -0.165 0.000 0.992 246 V HN 0.678 nan 8.190 nan 0.000 0.426 247 F N 7.751 127.636 119.950 -0.109 0.000 2.540 247 F HA 0.783 5.310 4.527 0.000 0.000 0.317 247 F C -2.356 173.394 175.800 -0.084 0.000 1.104 247 F CA -2.374 55.574 58.000 -0.087 0.000 0.913 247 F CB 2.762 41.611 39.000 -0.251 0.000 1.170 247 F HN 0.326 nan 8.300 nan 0.000 0.450 248 P HA 0.461 nan 4.420 nan 0.000 0.271 248 P C -0.787 176.284 177.300 -0.382 0.000 1.218 248 P CA 0.015 62.418 63.100 -1.161 0.000 0.780 248 P CB 1.379 32.606 31.700 -0.788 0.000 0.901 249 G N 1.348 110.038 108.800 -0.183 0.000 2.466 249 G HA2 0.238 4.198 3.960 0.000 0.000 0.291 249 G HA3 0.238 4.198 3.960 0.000 0.000 0.291 249 G C 0.377 175.327 174.900 0.083 0.000 1.460 249 G CA -0.635 44.476 45.100 0.018 0.000 0.791 249 G HN 0.466 nan 8.290 nan 0.000 0.505 250 K N -0.522 119.892 120.400 0.023 0.000 2.280 250 K HA -0.075 4.245 4.320 0.000 0.000 0.202 250 K C 0.835 177.405 176.600 -0.050 0.000 1.047 250 K CA 1.725 58.013 56.287 0.001 0.000 0.942 250 K CB -0.023 32.469 32.500 -0.014 0.000 0.739 250 K HN 0.262 nan 8.250 nan 0.000 0.457 251 D N 0.591 120.898 120.400 -0.154 0.000 2.265 251 D HA -0.118 4.522 4.640 0.000 0.000 0.208 251 D C 0.522 176.464 176.300 -0.596 0.000 0.977 251 D CA 0.996 54.718 54.000 -0.463 0.000 0.871 251 D CB -0.097 40.226 40.800 -0.796 0.000 0.925 251 D HN 0.357 nan 8.370 nan 0.000 0.485 252 F N -0.719 119.312 119.950 0.135 0.000 2.668 252 F HA 0.416 4.943 4.527 0.000 0.000 0.301 252 F C 1.840 177.735 175.800 0.158 0.000 1.106 252 F CA -0.495 57.625 58.000 0.200 0.000 1.289 252 F CB -0.088 39.166 39.000 0.423 0.000 1.006 252 F HN -0.164 nan 8.300 nan 0.000 0.535 253 A N 0.376 123.298 122.820 0.170 0.000 1.972 253 A HA -0.171 4.149 4.320 0.000 0.000 0.219 253 A C 1.792 179.446 177.584 0.116 0.000 1.169 253 A CA 1.672 53.783 52.037 0.124 0.000 0.635 253 A CB -0.410 18.625 19.000 0.058 0.000 0.810 253 A HN 0.305 nan 8.150 nan 0.000 0.446 254 N N -0.295 118.466 118.700 0.101 0.000 2.268 254 N HA 0.212 4.952 4.740 0.000 0.000 0.204 254 N C -0.301 175.262 175.510 0.088 0.000 1.124 254 N CA 0.141 53.236 53.050 0.074 0.000 0.838 254 N CB 0.242 38.752 38.487 0.038 0.000 0.994 254 N HN 0.463 nan 8.380 nan 0.000 0.489 255 I N 1.194 121.852 120.570 0.147 0.000 2.325 255 I HA 0.080 4.250 4.170 0.000 0.000 0.291 255 I C 0.842 177.060 176.117 0.169 0.000 1.019 255 I CA -0.685 60.703 61.300 0.147 0.000 1.302 255 I CB 1.048 39.190 38.000 0.235 0.000 1.401 255 I HN -0.197 nan 8.210 nan 0.000 0.485 256 K N 5.134 125.612 120.400 0.129 0.000 2.472 256 K HA 0.088 4.408 4.320 0.000 0.000 0.280 256 K C 1.066 177.814 176.600 0.247 0.000 1.028 256 K CA 1.143 57.526 56.287 0.160 0.000 1.045 256 K CB 0.234 32.810 32.500 0.126 0.000 0.902 256 K HN 0.944 nan 8.250 nan 0.000 0.478 257 G N 2.034 110.932 108.800 0.163 0.000 2.199 257 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 257 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 257 G C 0.043 175.020 174.900 0.128 0.000 0.982 257 G CA 0.091 45.264 45.100 0.121 0.000 0.632 257 G HN 0.905 nan 8.290 nan 0.000 0.529 258 A N 0.629 123.563 122.820 0.190 0.000 2.347 258 A HA 0.531 4.852 4.320 0.000 0.000 0.287 258 A C -0.024 177.671 177.584 0.184 0.000 1.199 258 A CA 0.410 52.598 52.037 0.252 0.000 0.851 258 A CB 0.440 19.660 19.000 0.366 0.000 1.118 258 A HN 0.321 nan 8.150 nan 0.000 0.525 259 D N 3.486 123.979 120.400 0.155 0.000 2.412 259 D HA 0.267 4.907 4.640 0.000 0.000 0.224 259 D C 0.831 177.151 176.300 0.034 0.000 1.093 259 D CA -0.503 53.547 54.000 0.083 0.000 0.850 259 D CB 0.518 41.356 40.800 0.062 0.000 1.046 259 D HN 0.286 nan 8.370 nan 0.000 0.507 260 I N 2.858 123.427 120.570 -0.002 0.000 2.500 260 I HA -0.104 4.066 4.170 0.000 0.000 0.252 260 I C 2.239 178.294 176.117 -0.102 0.000 1.142 260 I CA 0.563 61.801 61.300 -0.103 0.000 1.451 260 I CB -1.283 36.688 38.000 -0.048 0.000 1.093 260 I HN 0.413 nan 8.210 nan 0.000 0.430 261 A N 0.813 123.606 122.820 -0.044 0.000 1.898 261 A HA -0.158 4.162 4.320 0.000 0.000 0.216 261 A C 2.380 179.943 177.584 -0.035 0.000 1.181 261 A CA 1.273 53.289 52.037 -0.036 0.000 0.620 261 A CB -0.310 18.682 19.000 -0.014 0.000 0.819 261 A HN 0.257 nan 8.150 nan 0.000 0.442 262 K N -1.908 118.480 120.400 -0.020 0.000 2.116 262 K HA 0.097 4.417 4.320 0.000 0.000 0.203 262 K C 0.950 177.545 176.600 -0.009 0.000 1.052 262 K CA 0.816 57.100 56.287 -0.005 0.000 0.952 262 K CB -0.126 32.383 32.500 0.015 0.000 0.729 262 K HN 0.774 nan 8.250 nan 0.000 0.446 263 G N 2.532 111.315 108.800 -0.029 0.000 2.270 263 G HA2 -0.195 3.766 3.960 0.000 0.000 0.224 263 G HA3 -0.195 3.766 3.960 0.000 0.000 0.224 263 G C -0.010 174.991 174.900 0.168 0.000 1.079 263 G CA 0.379 45.466 45.100 -0.023 0.000 0.807 263 G HN 0.381 nan 8.290 nan 0.000 0.492 264 T N -2.580 112.082 114.554 0.181 0.000 2.916 264 T HA 0.795 5.145 4.350 0.000 0.000 0.292 264 T C -0.826 174.001 174.700 0.211 0.000 1.055 264 T CA -1.114 61.093 62.100 0.178 0.000 1.009 264 T CB 2.808 71.726 68.868 0.084 0.000 1.118 264 T HN 1.131 nan 8.240 nan 0.000 0.497 265 L N 2.636 123.905 121.223 0.076 0.000 2.406 265 L HA 0.508 4.848 4.340 0.000 0.000 0.270 265 L C -0.260 176.535 176.870 -0.126 0.000 0.982 265 L CA -0.018 54.797 54.840 -0.040 0.000 0.843 265 L CB 0.574 42.500 42.059 -0.222 0.000 1.225 265 L HN 0.855 nan 8.230 nan 0.000 0.412 266 N N 4.236 122.881 118.700 -0.091 0.000 2.714 266 N HA -0.227 4.513 4.740 0.000 0.000 0.252 266 N C 1.053 176.526 175.510 -0.061 0.000 1.014 266 N CA 1.258 54.253 53.050 -0.093 0.000 0.735 266 N CB -1.008 37.367 38.487 -0.188 0.000 0.924 266 N HN 1.203 nan 8.380 nan 0.000 0.540 267 G N -2.682 106.105 108.800 -0.022 0.000 2.205 267 G HA2 -0.348 3.612 3.960 0.000 0.000 0.261 267 G HA3 -0.348 3.612 3.960 0.000 0.000 0.261 267 G C 0.073 174.966 174.900 -0.010 0.000 0.980 267 G CA 0.433 45.527 45.100 -0.010 0.000 0.632 267 G HN 0.478 nan 8.290 nan 0.000 0.533 268 V N 3.471 123.367 119.914 -0.029 0.000 2.407 268 V HA 0.494 4.614 4.120 0.000 0.000 0.278 268 V C -1.474 174.629 176.094 0.015 0.000 1.037 268 V CA -1.569 60.716 62.300 -0.025 0.000 0.900 268 V CB 1.699 33.480 31.823 -0.069 0.000 0.983 268 V HN 0.209 nan 8.190 nan 0.000 0.459 269 P HA 0.419 nan 4.420 nan 0.000 0.271 269 P C -0.807 176.561 177.300 0.114 0.000 1.216 269 P CA -0.022 63.129 63.100 0.086 0.000 0.771 269 P CB 1.379 33.117 31.700 0.063 0.000 0.864 270 A N 2.586 125.537 122.820 0.218 0.000 2.549 270 A HA 0.705 5.025 4.320 0.000 0.000 0.297 270 A C -1.316 176.538 177.584 0.450 0.000 1.061 270 A CA -0.637 51.569 52.037 0.281 0.000 0.690 270 A CB 1.894 20.961 19.000 0.112 0.000 1.287 270 A HN 0.444 nan 8.150 nan 0.000 0.402 277 G N 1.710 110.677 108.800 0.279 0.000 2.136 277 G HA2 -0.369 3.591 3.960 0.000 0.000 0.242 277 G HA3 -0.369 3.591 3.960 0.000 0.000 0.242 277 G C 0.761 175.781 174.900 0.200 0.000 0.989 277 G CA 0.799 46.031 45.100 0.221 0.000 0.682 277 G HN 0.296 nan 8.290 nan 0.000 0.522 278 D N -0.397 120.127 120.400 0.208 0.000 2.348 278 D HA 0.130 4.770 4.640 0.000 0.000 0.216 278 D C 0.748 176.995 176.300 -0.087 0.000 0.970 278 D CA 1.143 55.204 54.000 0.102 0.000 0.889 278 D CB -0.077 40.787 40.800 0.106 0.000 0.912 278 D HN 0.628 nan 8.370 nan 0.000 0.524 279 H N -1.615 117.496 119.070 0.068 0.000 2.961 279 H HA 0.567 5.123 4.556 0.000 0.000 0.371 279 H C -1.499 173.855 175.328 0.044 0.000 1.190 279 H CA -1.031 55.045 56.048 0.047 0.000 1.138 279 H CB 1.761 31.539 29.762 0.026 0.000 1.816 279 H HN -0.038 nan 8.280 nan 0.000 0.551 280 L N 1.378 122.699 121.223 0.163 0.000 2.296 280 L HA 0.622 4.962 4.340 0.000 0.000 0.286 280 L C 0.300 177.223 176.870 0.087 0.000 1.023 280 L CA -0.160 54.740 54.840 0.100 0.000 0.812 280 L CB 1.007 43.099 42.059 0.055 0.000 1.223 280 L HN 0.809 nan 8.230 nan 0.000 0.421 281 G N 4.735 113.572 108.800 0.062 0.000 2.364 281 G HA2 0.498 4.458 3.960 0.000 0.000 0.267 281 G HA3 0.498 4.458 3.960 0.000 0.000 0.267 281 G C -1.067 173.855 174.900 0.038 0.000 1.233 281 G CA -0.280 44.844 45.100 0.039 0.000 0.885 281 G HN 0.512 nan 8.290 nan 0.000 0.490 282 V N 3.599 123.534 119.914 0.035 0.000 2.409 282 V HA 0.302 4.422 4.120 0.000 0.000 0.290 282 V C -0.170 175.943 176.094 0.033 0.000 1.017 282 V CA -0.690 61.627 62.300 0.028 0.000 0.841 282 V CB 1.570 33.405 31.823 0.019 0.000 1.003 282 V HN 0.534 nan 8.190 nan 0.000 0.426 283 V N 3.975 123.911 119.914 0.036 0.000 2.483 283 V HA 0.539 4.659 4.120 0.000 0.000 0.295 283 V C -0.573 175.534 176.094 0.022 0.000 1.035 283 V CA -0.496 61.827 62.300 0.038 0.000 0.896 283 V CB 2.031 33.885 31.823 0.052 0.000 0.986 283 V HN 0.811 nan 8.190 nan 0.000 0.447 284 D N 5.122 125.533 120.400 0.018 0.000 2.492 284 D HA 0.526 5.166 4.640 0.000 0.000 0.248 284 D C -0.710 175.593 176.300 0.005 0.000 1.101 284 D CA -0.159 53.845 54.000 0.007 0.000 0.840 284 D CB 2.359 43.162 40.800 0.005 0.000 1.209 284 D HN 0.280 nan 8.370 nan 0.000 0.524 285 L N 1.078 122.298 121.223 -0.006 0.000 2.331 285 L HA 0.577 4.917 4.340 0.000 0.000 0.275 285 L C -0.170 176.694 176.870 -0.010 0.000 1.022 285 L CA -1.201 53.634 54.840 -0.008 0.000 0.812 285 L CB 2.110 44.156 42.059 -0.020 0.000 1.257 285 L HN -0.039 nan 8.230 nan 0.000 0.435 286 V N 3.928 123.844 119.914 0.003 0.000 2.357 286 V HA 0.444 4.564 4.120 0.000 0.000 0.284 286 V C 0.001 176.115 176.094 0.033 0.000 1.018 286 V CA -0.368 61.940 62.300 0.013 0.000 0.841 286 V CB 1.629 33.465 31.823 0.021 0.000 0.991 286 V HN 0.491 nan 8.190 nan 0.000 0.437 287 L N 4.701 125.951 121.223 0.045 0.000 2.334 287 L HA 0.682 5.022 4.340 0.000 0.000 0.272 287 L C -0.001 177.019 176.870 0.250 0.000 1.020 287 L CA -0.386 54.533 54.840 0.132 0.000 0.812 287 L CB 1.710 43.802 42.059 0.054 0.000 1.264 287 L HN 0.638 nan 8.230 nan 0.000 0.439 288 N N 1.038 119.916 118.700 0.297 0.000 2.287 288 N HA 0.164 4.904 4.740 0.000 0.000 0.289 288 N C -1.021 174.477 175.510 -0.019 0.000 1.066 288 N CA -0.412 52.744 53.050 0.177 0.000 0.841 288 N CB 1.903 40.432 38.487 0.069 0.000 1.599 288 N HN 0.748 nan 8.380 nan 0.000 0.476 289 N N 2.417 120.897 118.700 -0.368 0.000 2.238 289 N HA 0.040 4.781 4.740 0.000 0.000 0.222 289 N C -0.137 175.142 175.510 -0.384 0.000 1.133 289 N CA -0.045 52.577 53.050 -0.713 0.000 0.854 289 N CB 0.220 37.743 38.487 -1.608 0.000 1.041 289 N HN 0.392 nan 8.380 nan 0.000 0.510 290 D N 1.051 121.326 120.400 -0.210 0.000 2.149 290 D HA -0.203 4.437 4.640 0.000 0.000 0.194 290 D C 1.702 177.927 176.300 -0.126 0.000 1.001 290 D CA 2.021 55.941 54.000 -0.133 0.000 0.849 290 D CB -0.268 40.486 40.800 -0.076 0.000 0.939 290 D HN 0.542 nan 8.370 nan 0.000 0.449 291 S N -1.318 114.307 115.700 -0.125 0.000 2.515 291 S HA 0.147 4.617 4.470 0.000 0.000 0.231 291 S C 1.786 176.313 174.600 -0.121 0.000 0.987 291 S CA 1.131 59.271 58.200 -0.100 0.000 0.936 291 S CB 0.270 63.424 63.200 -0.077 0.000 0.766 291 S HN 0.406 nan 8.310 nan 0.000 0.528 292 G N 0.320 109.010 108.800 -0.183 0.000 2.213 292 G HA2 -0.210 3.751 3.960 0.000 0.000 0.236 292 G HA3 -0.210 3.751 3.960 0.000 0.000 0.236 292 G C -0.054 174.707 174.900 -0.231 0.000 0.991 292 G CA 0.142 45.127 45.100 -0.192 0.000 0.629 292 G HN 0.624 nan 8.290 nan 0.000 0.517 293 K N -0.852 119.415 120.400 -0.222 0.000 2.281 293 K HA 0.514 4.834 4.320 0.000 0.000 0.242 293 K C -0.698 175.737 176.600 -0.275 0.000 0.971 293 K CA -1.085 55.079 56.287 -0.206 0.000 0.834 293 K CB 1.333 33.794 32.500 -0.066 0.000 1.181 293 K HN 0.131 nan 8.250 nan 0.000 0.435 294 W N 2.276 123.552 121.300 -0.041 0.000 2.381 294 W HA 0.074 4.734 4.660 0.000 0.000 0.321 294 W C 0.344 176.837 176.519 -0.043 0.000 1.407 294 W CA -0.071 57.243 57.345 -0.052 0.000 1.274 294 W CB 0.525 29.948 29.460 -0.060 0.000 1.310 294 W HN 0.094 nan 8.180 nan 0.000 0.551 295 Q N 2.013 121.922 119.800 0.182 0.000 2.394 295 Q HA 0.387 4.727 4.340 0.000 0.000 0.273 295 Q C -0.815 175.249 176.000 0.106 0.000 1.089 295 Q CA -1.105 54.761 55.803 0.104 0.000 0.812 295 Q CB 2.631 31.393 28.738 0.041 0.000 1.353 295 Q HN 0.198 nan 8.270 nan 0.000 0.438 296 V N 2.187 122.141 119.914 0.067 0.000 2.488 296 V HA 0.156 4.276 4.120 0.000 0.000 0.277 296 V C 1.278 177.394 176.094 0.036 0.000 1.046 296 V CA 0.480 62.808 62.300 0.047 0.000 0.986 296 V CB 0.848 32.686 31.823 0.025 0.000 0.989 296 V HN 1.017 nan 8.190 nan 0.000 0.475 297 T N 1.058 115.634 114.554 0.036 0.000 2.971 297 T HA 0.320 4.671 4.350 0.000 0.000 0.252 297 T C 0.366 175.079 174.700 0.021 0.000 1.022 297 T CA -0.063 62.053 62.100 0.027 0.000 0.980 297 T CB 0.312 69.198 68.868 0.030 0.000 1.044 297 T HN 0.621 nan 8.240 nan 0.000 0.501 298 Q N 0.785 120.598 119.800 0.021 0.000 2.435 298 Q HA 0.654 4.994 4.340 0.000 0.000 0.282 298 Q C -1.602 174.408 176.000 0.016 0.000 1.020 298 Q CA -0.964 54.849 55.803 0.017 0.000 0.820 298 Q CB 2.584 31.331 28.738 0.016 0.000 1.436 298 Q HN 0.417 nan 8.270 nan 0.000 0.395 299 S N 0.260 115.970 115.700 0.017 0.000 2.552 299 S HA 0.799 5.269 4.470 0.000 0.000 0.272 299 S C -1.595 173.019 174.600 0.023 0.000 1.150 299 S CA -0.991 57.220 58.200 0.019 0.000 0.849 299 S CB 2.157 65.369 63.200 0.021 0.000 1.113 299 S HN 0.713 nan 8.310 nan 0.000 0.458 300 K N -0.030 120.385 120.400 0.026 0.000 2.579 300 K HA 0.866 5.186 4.320 0.000 0.000 0.284 300 K C -1.575 175.046 176.600 0.035 0.000 0.990 300 K CA -1.122 55.182 56.287 0.027 0.000 0.880 300 K CB 1.458 33.967 32.500 0.015 0.000 1.488 300 K HN 1.430 nan 8.250 nan 0.000 0.425 301 A N 0.875 123.716 122.820 0.034 0.000 2.594 301 A HA 0.672 4.993 4.320 0.000 0.000 0.295 301 A C -1.816 175.774 177.584 0.009 0.000 1.071 301 A CA -0.661 51.401 52.037 0.042 0.000 0.685 301 A CB 1.691 20.748 19.000 0.094 0.000 1.285 301 A HN 0.896 nan 8.150 nan 0.000 0.405 302 E N 0.225 120.432 120.200 0.011 0.000 2.392 302 E HA 0.684 5.035 4.350 0.000 0.000 0.279 302 E C -0.769 175.837 176.600 0.010 0.000 0.964 302 E CA -0.915 55.481 56.400 -0.008 0.000 0.777 302 E CB 2.016 31.714 29.700 -0.002 0.000 1.249 302 E HN 1.216 nan 8.360 nan 0.000 0.449 303 A N 2.847 125.668 122.820 0.002 0.000 2.280 303 A HA 0.413 4.733 4.320 0.000 0.000 0.320 303 A C -0.281 177.404 177.584 0.168 0.000 1.366 303 A CA -0.711 51.350 52.037 0.040 0.000 0.938 303 A CB 0.155 19.095 19.000 -0.101 0.000 1.157 303 A HN 0.510 nan 8.150 nan 0.000 0.536 304 R N 3.889 124.481 120.500 0.153 0.000 2.267 304 R HA 0.297 4.637 4.340 0.000 0.000 0.319 304 R C -2.521 173.846 176.300 0.111 0.000 1.067 304 R CA -1.453 54.719 56.100 0.121 0.000 0.936 304 R CB 0.782 31.114 30.300 0.054 0.000 1.006 304 R HN 0.514 nan 8.270 nan 0.000 0.452 305 P HA 0.055 nan 4.420 nan 0.000 0.278 305 P C 0.608 177.807 177.300 -0.168 0.000 1.238 305 P CA -0.209 62.679 63.100 -0.353 0.000 0.794 305 P CB 0.703 32.239 31.700 -0.273 0.000 0.955 306 I N -1.159 119.316 120.570 -0.158 0.000 3.059 306 I HA 0.162 4.333 4.170 0.000 0.000 0.270 306 I C 0.059 176.212 176.117 0.061 0.000 1.238 306 I CA 0.698 61.983 61.300 -0.025 0.000 1.478 306 I CB -0.325 37.680 38.000 0.008 0.000 1.097 306 I HN 0.073 nan 8.210 nan 0.000 0.455 307 Y N 2.008 122.230 120.300 -0.129 0.000 2.373 307 Y HA 0.411 4.961 4.550 0.000 0.000 0.336 307 Y C -0.903 174.950 175.900 -0.079 0.000 0.979 307 Y CA -1.657 56.389 58.100 -0.090 0.000 1.080 307 Y CB 1.118 39.531 38.460 -0.080 0.000 1.190 307 Y HN -0.012 nan 8.280 nan 0.000 0.446 308 D N 4.784 124.875 120.400 -0.515 0.000 2.383 308 D HA 0.224 4.864 4.640 0.000 0.000 0.245 308 D C 0.737 176.748 176.300 -0.482 0.000 1.263 308 D CA 0.573 54.339 54.000 -0.390 0.000 0.936 308 D CB 1.238 41.853 40.800 -0.307 0.000 1.053 308 D HN 0.796 nan 8.370 nan 0.000 0.507 309 A N 3.591 126.304 122.820 -0.178 0.000 1.969 309 A HA -0.111 4.209 4.320 0.000 0.000 0.218 309 A C 2.091 179.654 177.584 -0.036 0.000 1.169 309 A CA 0.979 53.009 52.037 -0.011 0.000 0.635 309 A CB -0.248 18.805 19.000 0.089 0.000 0.810 309 A HN 0.479 nan 8.150 nan 0.000 0.445 310 V N -0.382 119.492 119.914 -0.065 0.000 2.273 310 V HA -0.007 4.113 4.120 0.000 0.000 0.242 310 V C 2.613 178.665 176.094 -0.069 0.000 1.035 310 V CA 1.999 64.271 62.300 -0.047 0.000 1.013 310 V CB -0.512 31.289 31.823 -0.036 0.000 0.652 310 V HN 0.530 nan 8.190 nan 0.000 0.452 311 A N -0.954 121.799 122.820 -0.113 0.000 2.239 311 A HA -0.002 4.318 4.320 0.000 0.000 0.209 311 A C 1.081 178.575 177.584 -0.151 0.000 1.171 311 A CA 0.590 52.556 52.037 -0.118 0.000 0.768 311 A CB -0.640 18.286 19.000 -0.125 0.000 0.790 311 A HN 0.708 nan 8.150 nan 0.000 0.478 312 K N -0.687 119.597 120.400 -0.192 0.000 3.311 312 K HA -0.232 4.088 4.320 0.000 0.000 0.270 312 K C -0.224 176.232 176.600 -0.239 0.000 0.927 312 K CA 1.477 57.666 56.287 -0.164 0.000 0.706 312 K CB -1.635 30.885 32.500 0.034 0.000 1.418 312 K HN 0.916 nan 8.250 nan 0.000 0.459 313 K N -1.856 118.201 120.400 -0.572 0.000 2.508 313 K HA 0.425 4.745 4.320 0.000 0.000 0.260 313 K C -0.615 175.733 176.600 -0.421 0.000 0.949 313 K CA -0.893 55.196 56.287 -0.331 0.000 0.834 313 K CB 2.077 34.483 32.500 -0.158 0.000 1.365 313 K HN -0.021 nan 8.250 nan 0.000 0.437 314 S N 1.847 117.520 115.700 -0.045 0.000 2.548 314 S HA 0.227 4.698 4.470 0.000 0.000 0.277 314 S C 0.393 174.980 174.600 -0.023 0.000 1.315 314 S CA -0.688 57.556 58.200 0.073 0.000 1.050 314 S CB 0.078 63.351 63.200 0.122 0.000 0.918 314 S HN 0.640 nan 8.310 nan 0.000 0.497 315 L N 3.285 124.500 121.223 -0.014 0.000 2.766 315 L HA 0.479 4.819 4.340 0.000 0.000 0.242 315 L C 0.521 177.385 176.870 -0.010 0.000 1.136 315 L CA -0.110 54.712 54.840 -0.030 0.000 0.933 315 L CB 0.249 42.278 42.059 -0.050 0.000 1.241 315 L HN 0.747 nan 8.230 nan 0.000 0.522 316 A N 0.412 123.237 122.820 0.007 0.000 2.442 316 A HA 0.778 5.098 4.320 0.000 0.000 0.284 316 A C -0.327 177.261 177.584 0.007 0.000 1.058 316 A CA -0.377 51.663 52.037 0.006 0.000 0.738 316 A CB 0.893 19.898 19.000 0.008 0.000 1.242 316 A HN 0.048 nan 8.150 nan 0.000 0.421 317 A N 1.950 124.770 122.820 0.001 0.000 2.366 317 A HA 0.567 4.888 4.320 0.000 0.000 0.249 317 A C 0.477 178.059 177.584 -0.004 0.000 1.084 317 A CA 0.102 52.138 52.037 -0.002 0.000 0.794 317 A CB -0.024 18.974 19.000 -0.004 0.000 1.034 317 A HN 1.079 nan 8.150 nan 0.000 0.491 318 E N 1.008 121.203 120.200 -0.009 0.000 2.344 318 E HA 0.259 4.609 4.350 0.000 0.000 0.270 318 E C -0.764 175.833 176.600 -0.006 0.000 1.021 318 E CA -0.400 55.994 56.400 -0.011 0.000 0.887 318 E CB 0.555 30.242 29.700 -0.022 0.000 0.997 318 E HN 0.523 nan 8.360 nan 0.000 0.429 319 D N 2.832 123.231 120.400 -0.001 0.000 2.348 319 D HA 0.139 4.779 4.640 0.000 0.000 0.253 319 D C 1.224 177.525 176.300 0.001 0.000 1.161 319 D CA 0.535 54.536 54.000 0.002 0.000 0.876 319 D CB 1.075 41.880 40.800 0.008 0.000 1.160 319 D HN 0.582 nan 8.370 nan 0.000 0.459 320 G N 3.811 112.612 108.800 0.002 0.000 2.639 320 G HA2 -0.348 3.612 3.960 0.000 0.000 0.216 320 G HA3 -0.348 3.612 3.960 0.000 0.000 0.216 320 G C 1.313 176.217 174.900 0.006 0.000 1.267 320 G CA 0.912 46.013 45.100 0.003 0.000 0.801 320 G HN 0.572 nan 8.290 nan 0.000 0.592 321 K N -0.125 120.281 120.400 0.009 0.000 2.074 321 K HA 0.042 4.362 4.320 0.000 0.000 0.209 321 K C 2.576 179.188 176.600 0.020 0.000 1.048 321 K CA 0.943 57.239 56.287 0.015 0.000 0.926 321 K CB -0.326 32.184 32.500 0.016 0.000 0.713 321 K HN 0.237 nan 8.250 nan 0.000 0.444 322 L N 0.430 121.666 121.223 0.020 0.000 2.093 322 L HA -0.176 4.164 4.340 0.000 0.000 0.208 322 L C 2.292 179.172 176.870 0.017 0.000 1.085 322 L CA 0.829 55.685 54.840 0.027 0.000 0.755 322 L CB -0.364 41.715 42.059 0.032 0.000 0.904 322 L HN 0.053 nan 8.230 nan 0.000 0.435 323 V N -0.995 118.922 119.914 0.003 0.000 2.287 323 V HA -0.333 3.787 4.120 0.000 0.000 0.248 323 V C 2.683 178.778 176.094 0.001 0.000 1.053 323 V CA 2.103 64.396 62.300 -0.013 0.000 1.027 323 V CB -0.180 31.631 31.823 -0.019 0.000 0.646 323 V HN 0.389 nan 8.190 nan 0.000 0.447 324 S N -0.687 115.019 115.700 0.010 0.000 2.348 324 S HA -0.180 4.290 4.470 0.000 0.000 0.221 324 S C 1.966 176.580 174.600 0.023 0.000 1.033 324 S CA 1.731 59.941 58.200 0.016 0.000 1.010 324 S CB -0.201 63.008 63.200 0.015 0.000 0.891 324 S HN 0.348 nan 8.310 nan 0.000 0.442 325 V N 1.541 121.471 119.914 0.027 0.000 2.392 325 V HA -0.144 3.976 4.120 0.000 0.000 0.249 325 V C 2.037 178.155 176.094 0.040 0.000 1.059 325 V CA 1.593 63.915 62.300 0.036 0.000 1.051 325 V CB -0.503 31.347 31.823 0.045 0.000 0.658 325 V HN 0.442 nan 8.190 nan 0.000 0.455 326 L N -0.649 120.597 121.223 0.038 0.000 2.529 326 L HA 0.020 4.360 4.340 0.000 0.000 0.223 326 L C 2.311 179.220 176.870 0.066 0.000 1.113 326 L CA 0.338 55.208 54.840 0.049 0.000 0.861 326 L CB -0.310 41.773 42.059 0.040 0.000 1.012 326 L HN 0.263 nan 8.230 nan 0.000 0.461 327 K N 1.502 121.934 120.400 0.053 0.000 2.015 327 K HA -0.283 4.037 4.320 0.000 0.000 0.220 327 K C 1.982 178.613 176.600 0.052 0.000 1.055 327 K CA 2.313 58.640 56.287 0.066 0.000 0.951 327 K CB -0.581 31.942 32.500 0.038 0.000 0.725 327 K HN 0.210 nan 8.250 nan 0.000 0.449 328 A N 1.072 123.907 122.820 0.024 0.000 1.859 328 A HA -0.267 4.053 4.320 0.000 0.000 0.218 328 A C 2.133 179.705 177.584 -0.020 0.000 1.209 328 A CA 2.372 54.408 52.037 -0.001 0.000 0.639 328 A CB -1.233 17.772 19.000 0.007 0.000 0.835 328 A HN 0.610 nan 8.150 nan 0.000 0.450 329 D N -1.941 118.466 120.400 0.011 0.000 2.182 329 D HA -0.171 4.469 4.640 0.000 0.000 0.201 329 D C 1.715 177.994 176.300 -0.034 0.000 0.986 329 D CA 1.762 55.765 54.000 0.005 0.000 0.847 329 D CB -0.313 40.517 40.800 0.051 0.000 0.942 329 D HN 0.728 nan 8.370 nan 0.000 0.467 330 H N 1.690 120.714 119.070 -0.077 0.000 2.293 330 H HA -0.111 4.445 4.556 0.000 0.000 0.300 330 H C 1.471 176.720 175.328 -0.132 0.000 1.082 330 H CA 1.867 57.866 56.048 -0.082 0.000 1.308 330 H CB -0.134 29.575 29.762 -0.088 0.000 1.375 330 H HN -0.048 nan 8.280 nan 0.000 0.495 331 D N 0.381 120.572 120.400 -0.347 0.000 2.104 331 D HA -0.158 4.483 4.640 0.000 0.000 0.194 331 D C 2.238 178.342 176.300 -0.328 0.000 0.994 331 D CA 1.612 55.394 54.000 -0.364 0.000 0.830 331 D CB -0.744 39.936 40.800 -0.199 0.000 0.959 331 D HN 0.559 nan 8.370 nan 0.000 0.452 332 A N 0.329 122.953 122.820 -0.327 0.000 2.032 332 A HA -0.176 4.144 4.320 0.000 0.000 0.221 332 A C 2.290 179.435 177.584 -0.731 0.000 1.165 332 A CA 2.125 53.864 52.037 -0.497 0.000 0.645 332 A CB -0.651 18.029 19.000 -0.534 0.000 0.807 332 A HN 0.279 nan 8.150 nan 0.000 0.453 333 T N -1.073 113.111 114.554 -0.616 0.000 2.937 333 T HA -0.023 4.328 4.350 0.000 0.000 0.260 333 T C 2.030 176.526 174.700 -0.340 0.000 1.051 333 T CA 0.958 62.703 62.100 -0.591 0.000 1.141 333 T CB -0.148 68.287 68.868 -0.723 0.000 0.879 333 T HN 0.497 nan 8.240 nan 0.000 0.459 334 R N 1.140 121.499 120.500 -0.234 0.000 2.094 334 R HA -0.100 4.240 4.340 0.000 0.000 0.239 334 R C 2.633 178.908 176.300 -0.040 0.000 1.137 334 R CA 1.458 57.541 56.100 -0.028 0.000 0.943 334 R CB -0.215 30.027 30.300 -0.098 0.000 0.850 334 R HN 0.443 nan 8.270 nan 0.000 0.433 335 E N 0.163 120.294 120.200 -0.114 0.000 2.049 335 E HA -0.256 4.094 4.350 0.000 0.000 0.198 335 E C 1.840 178.411 176.600 -0.047 0.000 1.007 335 E CA 1.331 57.681 56.400 -0.084 0.000 0.809 335 E CB -0.445 29.189 29.700 -0.110 0.000 0.749 335 E HN 0.290 nan 8.360 nan 0.000 0.450 336 F N 1.540 121.371 119.950 -0.200 0.000 2.192 336 F HA -0.235 4.292 4.527 0.000 0.000 0.301 336 F C 2.132 177.908 175.800 -0.041 0.000 1.079 336 F CA 1.183 59.116 58.000 -0.111 0.000 1.303 336 F CB 0.062 38.989 39.000 -0.122 0.000 1.024 336 F HN -0.197 nan 8.300 nan 0.000 0.494 337 V N -0.233 119.680 119.914 -0.002 0.000 2.500 337 V HA -0.078 4.043 4.120 0.000 0.000 0.243 337 V C 1.631 177.696 176.094 -0.048 0.000 1.039 337 V CA 0.784 63.083 62.300 -0.001 0.000 1.053 337 V CB -0.882 31.077 31.823 0.226 0.000 0.695 337 V HN 0.446 nan 8.190 nan 0.000 0.463 338 S N 0.000 115.691 115.700 -0.015 0.000 2.498 338 S HA 0.000 4.470 4.470 0.000 0.000 0.327 338 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 338 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 338 S HN 0.000 nan 8.310 nan 0.000 0.517