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 2r3y_1_A DATA FIRST_RESID 42 DATA SEQUENCE MTPASYNLAV RRAAPAVVNV YNRGLNTNSH NQLEIRTLGS GVIMDQRGYI DATA SEQUENCE ITNKHVINDA DQIIVALQDG RVFEALLVGS DSLTDLAVLK INATGGLPTI DATA SEQUENCE PINARRVPHI GDVVLAIGNP YNLGQTITQG IISATGRIGL NPTGRQNFLQ DATA SEQUENCE TDASINHGNS GGALVNSLGE LMGINTLSFD KSNDGETPEG IGFAIPFQLA DATA SEQUENCE TKIMDKLIRD GRVIRGYIGI GGXXXXXXXX XXXXXXXXXX IVVNEVSPDG DATA SEQUENCE PAANAGIQVN DLIISVDNKP AXXXXXTMDQ VAEIRPGSVI PVVVXXXXXX DATA SEQUENCE XXLQVTIQEY P 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 42 M HA 0.000 nan 4.480 nan 0.000 0.227 42 M C 0.000 176.289 176.300 -0.018 0.000 1.140 42 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 42 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 43 T N 1.467 116.008 114.554 -0.022 0.000 2.786 43 T HA 0.764 5.114 4.350 0.000 0.000 0.283 43 T C -2.535 172.143 174.700 -0.038 0.000 0.992 43 T CA -0.959 61.124 62.100 -0.029 0.000 0.954 43 T CB 0.725 69.575 68.868 -0.031 0.000 0.934 43 T HN 0.204 nan 8.240 nan 0.000 0.440 44 P HA 0.451 nan 4.420 nan 0.000 0.271 44 P C -0.475 176.777 177.300 -0.080 0.000 1.216 44 P CA -0.539 62.531 63.100 -0.050 0.000 0.776 44 P CB 0.355 32.030 31.700 -0.042 0.000 0.881 45 A N 2.062 124.825 122.820 -0.095 0.000 2.511 45 A HA 0.450 4.770 4.320 0.000 0.000 0.242 45 A C 0.445 177.897 177.584 -0.220 0.000 1.069 45 A CA 0.525 52.466 52.037 -0.159 0.000 0.763 45 A CB -0.284 18.626 19.000 -0.150 0.000 1.001 45 A HN 0.512 nan 8.150 nan 0.000 0.498 46 S N 0.957 116.460 115.700 -0.328 0.000 2.552 46 S HA 0.552 5.022 4.470 0.000 0.000 0.272 46 S C -0.882 173.446 174.600 -0.453 0.000 1.150 46 S CA -0.513 57.490 58.200 -0.328 0.000 0.849 46 S CB 0.570 63.688 63.200 -0.137 0.000 1.113 46 S HN 0.560 nan 8.310 nan 0.000 0.458 47 Y N 2.561 122.861 120.300 -0.002 0.000 2.636 47 Y HA 0.373 4.923 4.550 0.000 0.000 0.260 47 Y C 2.087 177.985 175.900 -0.004 0.000 1.177 47 Y CA -0.402 57.696 58.100 -0.003 0.000 1.209 47 Y CB 0.152 38.609 38.460 -0.004 0.000 1.166 47 Y HN 0.735 nan 8.280 nan 0.000 0.531 48 N N 1.003 119.744 118.700 0.068 0.000 2.192 48 N HA -0.208 4.532 4.740 0.000 0.000 0.188 48 N C 1.911 177.448 175.510 0.046 0.000 1.013 48 N CA 1.132 54.212 53.050 0.050 0.000 0.863 48 N CB 0.008 38.505 38.487 0.017 0.000 0.990 48 N HN 0.432 nan 8.380 nan 0.000 0.430 49 L N 1.532 122.780 121.223 0.041 0.000 2.012 49 L HA -0.126 4.215 4.340 0.000 0.000 0.210 49 L C 2.428 179.322 176.870 0.041 0.000 1.073 49 L CA 2.103 56.963 54.840 0.033 0.000 0.748 49 L CB -1.027 41.050 42.059 0.029 0.000 0.891 49 L HN 0.192 nan 8.230 nan 0.000 0.431 50 A N -1.302 121.558 122.820 0.067 0.000 1.902 50 A HA -0.150 4.170 4.320 0.000 0.000 0.217 50 A C 2.260 179.863 177.584 0.031 0.000 1.181 50 A CA 2.028 54.093 52.037 0.047 0.000 0.623 50 A CB -1.116 17.920 19.000 0.060 0.000 0.818 50 A HN 0.329 nan 8.150 nan 0.000 0.443 51 V N -0.025 119.917 119.914 0.046 0.000 2.261 51 V HA -0.258 3.862 4.120 0.000 0.000 0.246 51 V C 2.649 178.755 176.094 0.021 0.000 1.047 51 V CA 2.238 64.557 62.300 0.032 0.000 1.015 51 V CB -0.803 31.045 31.823 0.042 0.000 0.642 51 V HN 0.600 nan 8.190 nan 0.000 0.446 52 R N -0.213 120.300 120.500 0.022 0.000 2.105 52 R HA -0.173 4.168 4.340 0.000 0.000 0.239 52 R C 2.547 178.853 176.300 0.010 0.000 1.135 52 R CA 1.759 57.868 56.100 0.015 0.000 0.967 52 R CB -0.120 30.188 30.300 0.014 0.000 0.861 52 R HN 0.481 nan 8.270 nan 0.000 0.442 53 R N -1.104 119.401 120.500 0.008 0.000 2.075 53 R HA 0.015 4.355 4.340 0.000 0.000 0.226 53 R C 2.002 178.298 176.300 -0.005 0.000 1.114 53 R CA 1.290 57.390 56.100 0.000 0.000 0.972 53 R CB 0.029 30.327 30.300 -0.003 0.000 0.869 53 R HN 0.174 nan 8.270 nan 0.000 0.437 54 A N 0.310 123.126 122.820 -0.006 0.000 2.108 54 A HA 0.303 4.623 4.320 0.000 0.000 0.206 54 A C 2.113 179.693 177.584 -0.007 0.000 1.212 54 A CA 0.544 52.574 52.037 -0.013 0.000 0.843 54 A CB -0.021 18.965 19.000 -0.024 0.000 0.902 54 A HN 0.266 nan 8.150 nan 0.000 0.477 55 A N 1.179 123.999 122.820 -0.000 0.000 1.908 55 A HA -0.062 4.258 4.320 0.000 0.000 0.218 55 A C 0.042 177.630 177.584 0.006 0.000 1.181 55 A CA 2.033 54.072 52.037 0.003 0.000 0.627 55 A CB -1.715 17.290 19.000 0.009 0.000 0.818 55 A HN 0.411 nan 8.150 nan 0.000 0.445 56 P HA -0.127 nan 4.420 nan 0.000 0.218 56 P C 1.290 178.598 177.300 0.012 0.000 1.146 56 P CA 1.753 64.862 63.100 0.014 0.000 0.813 56 P CB -0.023 31.685 31.700 0.013 0.000 0.778 57 A N -1.021 121.801 122.820 0.004 0.000 2.178 57 A HA 0.117 4.437 4.320 0.000 0.000 0.211 57 A C 0.876 178.458 177.584 -0.004 0.000 1.157 57 A CA 0.171 52.208 52.037 -0.001 0.000 0.780 57 A CB -0.546 18.450 19.000 -0.007 0.000 0.828 57 A HN 0.187 nan 8.150 nan 0.000 0.476 58 V N 1.076 120.988 119.914 -0.003 0.000 2.407 58 V HA 0.630 4.750 4.120 0.000 0.000 0.278 58 V C -0.137 175.954 176.094 -0.005 0.000 1.037 58 V CA -0.519 61.775 62.300 -0.009 0.000 0.900 58 V CB 1.156 32.969 31.823 -0.015 0.000 0.983 58 V HN 0.567 nan 8.190 nan 0.000 0.459 59 V N 3.700 123.608 119.914 -0.010 0.000 2.975 59 V HA 0.632 4.752 4.120 0.000 0.000 0.318 59 V C -0.043 176.030 176.094 -0.036 0.000 1.077 59 V CA -0.969 61.331 62.300 -0.000 0.000 1.000 59 V CB 1.532 33.364 31.823 0.014 0.000 1.066 59 V HN 0.947 nan 8.190 nan 0.000 0.452 60 N N 0.956 119.640 118.700 -0.027 0.000 2.434 60 N HA 0.595 5.335 4.740 0.000 0.000 0.272 60 N C -1.078 174.309 175.510 -0.204 0.000 1.040 60 N CA -0.550 52.411 53.050 -0.149 0.000 0.956 60 N CB 1.902 40.346 38.487 -0.072 0.000 1.108 60 N HN 0.599 nan 8.380 nan 0.000 0.481 61 V N 3.138 122.842 119.914 -0.351 0.000 2.459 61 V HA 0.345 4.465 4.120 0.000 0.000 0.295 61 V C -1.013 174.818 176.094 -0.437 0.000 1.029 61 V CA -0.618 61.536 62.300 -0.242 0.000 0.874 61 V CB 0.572 32.309 31.823 -0.142 0.000 0.985 61 V HN 0.558 nan 8.190 nan 0.000 0.438 62 Y N 2.605 122.909 120.300 0.006 0.000 2.350 62 Y HA 0.387 4.937 4.550 0.000 0.000 0.338 62 Y C 0.315 176.225 175.900 0.017 0.000 0.961 62 Y CA -0.613 57.495 58.100 0.014 0.000 1.100 62 Y CB 1.509 39.982 38.460 0.021 0.000 1.179 62 Y HN 0.672 nan 8.280 nan 0.000 0.454 63 N N 3.895 122.682 118.700 0.146 0.000 2.439 63 N HA 0.358 5.098 4.740 0.000 0.000 0.249 63 N C -1.009 174.565 175.510 0.107 0.000 1.003 63 N CA -0.596 52.513 53.050 0.098 0.000 0.942 63 N CB 0.458 38.982 38.487 0.062 0.000 1.115 63 N HN 0.617 nan 8.380 nan 0.000 0.505 64 R N 2.057 122.611 120.500 0.090 0.000 2.664 64 R HA 0.515 4.856 4.340 0.000 0.000 0.286 64 R C -0.117 176.213 176.300 0.050 0.000 0.967 64 R CA -0.964 55.177 56.100 0.070 0.000 0.933 64 R CB 1.969 32.304 30.300 0.058 0.000 1.146 64 R HN 0.487 nan 8.270 nan 0.000 0.468 65 G N 0.728 109.553 108.800 0.042 0.000 2.537 65 G HA2 0.458 4.418 3.960 0.000 0.000 0.308 65 G HA3 0.458 4.418 3.960 0.000 0.000 0.308 65 G C 0.256 175.172 174.900 0.027 0.000 1.237 65 G CA -0.679 44.441 45.100 0.033 0.000 0.968 65 G HN 0.470 nan 8.290 nan 0.000 0.481 66 L N -0.156 121.080 121.223 0.023 0.000 2.554 66 L HA 0.231 4.571 4.340 0.000 0.000 0.225 66 L C 1.257 178.136 176.870 0.016 0.000 1.104 66 L CA 0.304 55.156 54.840 0.020 0.000 0.866 66 L CB 0.373 42.444 42.059 0.019 0.000 1.047 66 L HN 0.482 nan 8.230 nan 0.000 0.468 67 N N -1.307 117.400 118.700 0.012 0.000 2.599 67 N HA 0.081 4.821 4.740 0.000 0.000 0.309 67 N C 0.509 176.020 175.510 0.001 0.000 1.743 67 N CA 0.129 53.182 53.050 0.004 0.000 0.918 67 N CB 0.438 38.927 38.487 0.004 0.000 1.339 67 N HN -0.189 nan 8.380 nan 0.000 0.493 68 T N -1.465 113.091 114.554 0.003 0.000 3.034 68 T HA 0.126 4.477 4.350 0.000 0.000 0.248 68 T C 0.160 174.853 174.700 -0.011 0.000 1.040 68 T CA 0.384 62.486 62.100 0.003 0.000 1.107 68 T CB -0.030 68.848 68.868 0.017 0.000 0.932 68 T HN 0.597 nan 8.240 nan 0.000 0.474 69 N N -0.010 118.677 118.700 -0.021 0.000 2.453 69 N HA 0.355 5.095 4.740 0.000 0.000 0.290 69 N C 0.774 176.225 175.510 -0.099 0.000 1.250 69 N CA -0.400 52.615 53.050 -0.058 0.000 0.815 69 N CB 0.962 39.427 38.487 -0.037 0.000 1.381 69 N HN -0.084 nan 8.380 nan 0.000 0.510 70 S N -1.857 113.714 115.700 -0.215 0.000 2.522 70 S HA -0.064 4.406 4.470 0.000 0.000 0.227 70 S C 0.389 174.850 174.600 -0.231 0.000 0.986 70 S CA 0.338 58.390 58.200 -0.247 0.000 0.929 70 S CB -0.583 62.429 63.200 -0.313 0.000 0.769 70 S HN 0.615 nan 8.310 nan 0.000 0.529 71 H N 2.543 121.616 119.070 0.005 0.000 2.529 71 H HA 0.213 4.769 4.556 0.000 0.000 0.277 71 H C 0.196 175.527 175.328 0.004 0.000 1.004 71 H CA 0.229 56.279 56.048 0.004 0.000 1.167 71 H CB -0.828 28.935 29.762 0.003 0.000 1.445 71 H HN 0.769 nan 8.280 nan 0.000 0.554 72 N N 1.146 119.886 118.700 0.067 0.000 2.669 72 N HA -0.249 4.491 4.740 0.000 0.000 0.266 72 N C -0.923 174.619 175.510 0.054 0.000 1.024 72 N CA 0.352 53.429 53.050 0.045 0.000 0.766 72 N CB -1.820 36.688 38.487 0.034 0.000 0.898 72 N HN 0.453 nan 8.380 nan 0.000 0.548 73 Q N 0.147 119.982 119.800 0.059 0.000 2.312 73 Q HA 0.458 4.799 4.340 0.000 0.000 0.263 73 Q C 0.211 176.231 176.000 0.033 0.000 0.995 73 Q CA -1.127 54.705 55.803 0.048 0.000 0.853 73 Q CB 1.667 30.441 28.738 0.059 0.000 1.300 73 Q HN 0.346 nan 8.270 nan 0.000 0.448 74 L N 2.135 123.372 121.223 0.024 0.000 2.578 74 L HA -0.010 4.330 4.340 0.000 0.000 0.279 74 L C 0.328 177.210 176.870 0.020 0.000 1.227 74 L CA 1.018 55.870 54.840 0.021 0.000 0.900 74 L CB -0.075 41.993 42.059 0.014 0.000 1.144 74 L HN 0.633 nan 8.230 nan 0.000 0.496 75 E N 3.041 123.257 120.200 0.026 0.000 2.343 75 E HA 0.318 4.668 4.350 0.000 0.000 0.278 75 E C -0.967 175.661 176.600 0.047 0.000 0.910 75 E CA -0.968 55.450 56.400 0.030 0.000 0.757 75 E CB 1.809 31.527 29.700 0.029 0.000 1.218 75 E HN 0.296 nan 8.360 nan 0.000 0.435 76 I N 4.048 124.654 120.570 0.061 0.000 2.752 76 I HA -0.031 4.139 4.170 0.000 0.000 0.289 76 I C 1.447 177.621 176.117 0.095 0.000 1.197 76 I CA 0.932 62.296 61.300 0.107 0.000 1.432 76 I CB -0.013 38.077 38.000 0.150 0.000 1.359 76 I HN 0.651 nan 8.210 nan 0.000 0.571 77 R N 3.295 123.854 120.500 0.098 0.000 2.164 77 R HA 0.175 4.516 4.340 0.000 0.000 0.198 77 R C -0.033 176.327 176.300 0.101 0.000 1.028 77 R CA 0.642 56.790 56.100 0.080 0.000 1.083 77 R CB 0.394 30.733 30.300 0.065 0.000 1.026 77 R HN 0.744 nan 8.270 nan 0.000 0.514 78 T N 0.772 115.396 114.554 0.117 0.000 2.816 78 T HA 0.574 4.924 4.350 0.000 0.000 0.299 78 T C -1.260 173.500 174.700 0.099 0.000 1.230 78 T CA -0.952 61.231 62.100 0.139 0.000 1.007 78 T CB 2.087 71.034 68.868 0.131 0.000 1.289 78 T HN 0.079 nan 8.240 nan 0.000 0.508 79 L N -2.009 119.237 121.223 0.037 0.000 2.469 79 L HA 1.067 5.408 4.340 0.000 0.000 0.256 79 L C -0.184 176.524 176.870 -0.270 0.000 1.006 79 L CA -0.468 54.278 54.840 -0.157 0.000 0.832 79 L CB 1.531 43.484 42.059 -0.176 0.000 1.421 79 L HN 1.141 nan 8.230 nan 0.000 0.410 80 G N -0.304 108.294 108.800 -0.337 0.000 2.588 80 G HA2 0.704 4.664 3.960 0.000 0.000 0.281 80 G HA3 0.704 4.664 3.960 0.000 0.000 0.281 80 G C -1.565 173.172 174.900 -0.271 0.000 1.223 80 G CA -0.149 44.773 45.100 -0.297 0.000 0.871 80 G HN 0.792 nan 8.290 nan 0.000 0.492 81 S N -1.799 113.785 115.700 -0.192 0.000 2.671 81 S HA 0.917 5.387 4.470 0.000 0.000 0.299 81 S C -0.101 174.438 174.600 -0.102 0.000 1.116 81 S CA -0.031 58.084 58.200 -0.143 0.000 0.912 81 S CB 1.807 64.942 63.200 -0.109 0.000 1.130 81 S HN 1.503 nan 8.310 nan 0.000 0.501 82 G N -0.323 108.435 108.800 -0.070 0.000 2.695 82 G HA2 0.628 4.588 3.960 0.000 0.000 0.290 82 G HA3 0.628 4.588 3.960 0.000 0.000 0.290 82 G C -1.991 172.893 174.900 -0.027 0.000 1.410 82 G CA -0.542 44.531 45.100 -0.045 0.000 0.844 82 G HN 0.617 nan 8.290 nan 0.000 0.478 83 V N 1.210 121.117 119.914 -0.013 0.000 2.443 83 V HA 0.348 4.468 4.120 0.000 0.000 0.293 83 V C 0.017 176.111 176.094 -0.000 0.000 1.021 83 V CA -0.560 61.736 62.300 -0.006 0.000 0.848 83 V CB 1.483 33.307 31.823 0.002 0.000 0.998 83 V HN 0.662 nan 8.190 nan 0.000 0.424 84 I N 6.069 126.635 120.570 -0.007 0.000 2.505 84 I HA 0.052 4.222 4.170 0.000 0.000 0.287 84 I C 1.259 177.381 176.117 0.008 0.000 1.104 84 I CA 0.010 61.304 61.300 -0.009 0.000 1.387 84 I CB 0.910 38.893 38.000 -0.028 0.000 1.404 84 I HN 0.624 nan 8.210 nan 0.000 0.528 85 M N 4.192 123.812 119.600 0.033 0.000 2.248 85 M HA 0.065 4.545 4.480 0.000 0.000 0.265 85 M C 0.420 176.748 176.300 0.046 0.000 1.079 85 M CA 1.139 56.466 55.300 0.044 0.000 1.150 85 M CB -1.182 31.455 32.600 0.062 0.000 1.366 85 M HN 0.686 nan 8.290 nan 0.000 0.433 86 D N -2.363 118.076 120.400 0.064 0.000 2.626 86 D HA 0.186 4.826 4.640 0.000 0.000 0.278 86 D C -0.033 176.283 176.300 0.026 0.000 1.211 86 D CA -0.616 53.417 54.000 0.056 0.000 0.903 86 D CB 0.708 41.562 40.800 0.089 0.000 1.408 86 D HN -0.047 nan 8.370 nan 0.000 0.454 87 Q N -0.820 118.989 119.800 0.014 0.000 2.482 87 Q HA 0.073 4.413 4.340 0.000 0.000 0.209 87 Q C 1.201 177.173 176.000 -0.048 0.000 0.961 87 Q CA 0.359 56.151 55.803 -0.020 0.000 0.945 87 Q CB 0.119 28.851 28.738 -0.010 0.000 1.012 87 Q HN 0.347 nan 8.270 nan 0.000 0.515 88 R N -0.672 119.810 120.500 -0.030 0.000 2.236 88 R HA -0.020 4.320 4.340 0.000 0.000 0.208 88 R C 1.197 177.321 176.300 -0.294 0.000 1.036 88 R CA 0.776 56.809 56.100 -0.112 0.000 1.001 88 R CB 0.277 30.575 30.300 -0.004 0.000 0.896 88 R HN 0.348 nan 8.270 nan 0.000 0.464 89 G N -0.557 108.092 108.800 -0.252 0.000 2.168 89 G HA2 -0.260 3.700 3.960 0.000 0.000 0.197 89 G HA3 -0.260 3.700 3.960 0.000 0.000 0.197 89 G C -0.267 174.444 174.900 -0.316 0.000 0.997 89 G CA -0.618 44.293 45.100 -0.316 0.000 0.658 89 G HN 0.267 nan 8.290 nan 0.000 0.513 90 Y N 0.318 120.578 120.300 -0.067 0.000 2.442 90 Y HA 0.554 5.104 4.550 0.000 0.000 0.330 90 Y C 1.216 177.086 175.900 -0.050 0.000 1.129 90 Y CA 0.012 58.082 58.100 -0.050 0.000 1.365 90 Y CB 0.554 38.995 38.460 -0.032 0.000 1.233 90 Y HN 0.134 nan 8.280 nan 0.000 0.529 91 I N 4.812 125.449 120.570 0.111 0.000 2.545 91 I HA 0.361 4.531 4.170 0.000 0.000 0.292 91 I C -0.630 175.516 176.117 0.049 0.000 1.040 91 I CA -0.728 60.599 61.300 0.045 0.000 1.068 91 I CB 2.005 40.001 38.000 -0.007 0.000 1.251 91 I HN 0.457 nan 8.210 nan 0.000 0.424 92 I N 4.030 124.618 120.570 0.029 0.000 2.437 92 I HA 0.482 4.652 4.170 0.000 0.000 0.298 92 I C 0.189 176.305 176.117 -0.002 0.000 0.984 92 I CA 0.089 61.400 61.300 0.019 0.000 1.214 92 I CB 2.061 40.075 38.000 0.023 0.000 1.365 92 I HN 0.589 nan 8.210 nan 0.000 0.469 93 T N 3.844 118.390 114.554 -0.014 0.000 2.626 93 T HA 0.335 4.685 4.350 0.000 0.000 0.299 93 T C -1.203 173.463 174.700 -0.056 0.000 1.181 93 T CA -0.701 61.371 62.100 -0.045 0.000 1.053 93 T CB 1.230 70.058 68.868 -0.067 0.000 1.566 93 T HN 0.624 nan 8.240 nan 0.000 0.486 94 N N 1.001 119.624 118.700 -0.127 0.000 2.473 94 N HA 0.324 5.065 4.740 0.000 0.000 0.291 94 N C 0.905 176.314 175.510 -0.169 0.000 1.083 94 N CA -0.594 52.361 53.050 -0.157 0.000 0.951 94 N CB 1.597 39.872 38.487 -0.354 0.000 1.164 94 N HN 0.542 nan 8.380 nan 0.000 0.480 95 K N 1.604 121.971 120.400 -0.054 0.000 2.026 95 K HA -0.221 4.099 4.320 0.000 0.000 0.208 95 K C 1.944 178.536 176.600 -0.014 0.000 1.048 95 K CA 1.372 57.651 56.287 -0.013 0.000 0.929 95 K CB -0.129 32.395 32.500 0.040 0.000 0.713 95 K HN 0.699 nan 8.250 nan 0.000 0.439 96 H N -0.605 118.481 119.070 0.027 0.000 2.489 96 H HA -0.073 4.483 4.556 0.000 0.000 0.295 96 H C 1.715 177.058 175.328 0.024 0.000 1.082 96 H CA 1.265 57.328 56.048 0.026 0.000 1.295 96 H CB -0.317 29.462 29.762 0.028 0.000 1.380 96 H HN 0.077 nan 8.280 nan 0.000 0.548 97 V N 1.897 121.564 119.914 -0.411 0.000 2.548 97 V HA -0.173 3.947 4.120 0.000 0.000 0.249 97 V C 2.299 178.346 176.094 -0.077 0.000 1.055 97 V CA 1.661 63.818 62.300 -0.238 0.000 1.065 97 V CB -0.329 31.309 31.823 -0.308 0.000 0.681 97 V HN 0.560 nan 8.190 nan 0.000 0.462 98 I N -3.159 117.373 120.570 -0.063 0.000 3.976 98 I HA 0.342 4.512 4.170 0.000 0.000 0.337 98 I C 0.504 176.628 176.117 0.011 0.000 1.359 98 I CA -0.627 60.664 61.300 -0.015 0.000 1.098 98 I CB -0.688 37.302 38.000 -0.017 0.000 1.027 98 I HN -0.030 nan 8.210 nan 0.000 0.394 99 N N 3.009 121.723 118.700 0.023 0.000 2.353 99 N HA -0.075 4.665 4.740 0.000 0.000 0.248 99 N C 0.149 175.678 175.510 0.032 0.000 1.240 99 N CA 0.977 54.046 53.050 0.033 0.000 0.862 99 N CB 0.036 38.552 38.487 0.048 0.000 1.086 99 N HN 0.271 nan 8.380 nan 0.000 0.453 100 D N -1.680 118.736 120.400 0.027 0.000 2.792 100 D HA -0.214 4.426 4.640 0.000 0.000 0.231 100 D C -0.288 176.028 176.300 0.028 0.000 1.160 100 D CA 0.778 54.793 54.000 0.025 0.000 0.697 100 D CB -1.245 39.569 40.800 0.024 0.000 1.070 100 D HN 0.576 nan 8.370 nan 0.000 0.426 101 A N 0.130 122.968 122.820 0.029 0.000 2.340 101 A HA 0.298 4.618 4.320 0.000 0.000 0.268 101 A C 1.109 178.711 177.584 0.031 0.000 1.100 101 A CA -0.323 51.734 52.037 0.034 0.000 0.803 101 A CB 0.806 19.829 19.000 0.038 0.000 1.043 101 A HN -0.043 nan 8.150 nan 0.000 0.488 102 D N -0.410 120.009 120.400 0.032 0.000 2.327 102 D HA 0.054 4.694 4.640 0.000 0.000 0.205 102 D C 0.347 176.665 176.300 0.031 0.000 0.989 102 D CA 1.009 55.026 54.000 0.028 0.000 0.873 102 D CB 0.510 41.326 40.800 0.026 0.000 0.955 102 D HN 0.665 nan 8.370 nan 0.000 0.515 103 Q N 0.561 120.384 119.800 0.038 0.000 2.295 103 Q HA 0.380 4.720 4.340 0.000 0.000 0.268 103 Q C -1.822 174.212 176.000 0.058 0.000 1.010 103 Q CA -0.397 55.432 55.803 0.043 0.000 0.856 103 Q CB 1.885 30.647 28.738 0.039 0.000 1.349 103 Q HN -0.053 nan 8.270 nan 0.000 0.412 104 I N 4.595 125.201 120.570 0.061 0.000 2.362 104 I HA 0.392 4.562 4.170 0.000 0.000 0.289 104 I C -0.450 175.725 176.117 0.098 0.000 0.994 104 I CA -0.832 60.513 61.300 0.075 0.000 1.158 104 I CB 1.319 39.350 38.000 0.052 0.000 1.315 104 I HN 0.500 nan 8.210 nan 0.000 0.451 105 I N 7.155 127.811 120.570 0.145 0.000 2.412 105 I HA 0.409 4.580 4.170 0.000 0.000 0.296 105 I C -0.121 176.135 176.117 0.232 0.000 0.987 105 I CA -0.736 60.670 61.300 0.176 0.000 1.180 105 I CB 1.918 40.011 38.000 0.156 0.000 1.340 105 I HN 0.143 nan 8.210 nan 0.000 0.455 106 V N 5.473 125.515 119.914 0.213 0.000 2.444 106 V HA 0.707 4.827 4.120 0.000 0.000 0.294 106 V C 0.069 176.313 176.094 0.249 0.000 1.022 106 V CA -0.618 61.800 62.300 0.197 0.000 0.850 106 V CB 1.753 33.652 31.823 0.125 0.000 0.992 106 V HN 0.871 nan 8.190 nan 0.000 0.426 107 A N 6.481 129.442 122.820 0.235 0.000 2.331 107 A HA 0.879 5.199 4.320 0.000 0.000 0.320 107 A C -0.740 176.939 177.584 0.159 0.000 1.138 107 A CA -0.553 51.609 52.037 0.209 0.000 0.790 107 A CB 0.866 20.006 19.000 0.234 0.000 1.206 107 A HN 0.765 nan 8.150 nan 0.000 0.470 108 L N 1.465 122.782 121.223 0.157 0.000 2.375 108 L HA 0.318 4.658 4.340 0.000 0.000 0.268 108 L C 0.906 177.827 176.870 0.085 0.000 1.058 108 L CA -0.993 53.917 54.840 0.117 0.000 0.803 108 L CB 0.779 42.923 42.059 0.142 0.000 1.212 108 L HN 0.703 nan 8.230 nan 0.000 0.451 109 Q N 1.147 120.985 119.800 0.062 0.000 2.291 109 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 109 Q C 1.056 177.083 176.000 0.045 0.000 0.976 109 Q CA 1.071 56.903 55.803 0.049 0.000 0.875 109 Q CB -0.395 28.365 28.738 0.036 0.000 0.927 109 Q HN 0.749 nan 8.270 nan 0.000 0.450 110 D N -1.487 118.944 120.400 0.052 0.000 2.336 110 D HA 0.095 4.735 4.640 0.000 0.000 0.229 110 D C 1.111 177.433 176.300 0.036 0.000 1.061 110 D CA 0.721 54.747 54.000 0.043 0.000 0.875 110 D CB -0.073 40.755 40.800 0.047 0.000 0.904 110 D HN 0.222 nan 8.370 nan 0.000 0.525 111 G N 0.016 108.840 108.800 0.039 0.000 2.234 111 G HA2 -0.305 3.655 3.960 0.000 0.000 0.235 111 G HA3 -0.305 3.655 3.960 0.000 0.000 0.235 111 G C 0.398 175.297 174.900 -0.001 0.000 0.997 111 G CA -0.152 44.959 45.100 0.019 0.000 0.623 111 G HN 0.461 nan 8.290 nan 0.000 0.514 112 R N -0.022 120.486 120.500 0.013 0.000 2.539 112 R HA 0.538 4.879 4.340 0.000 0.000 0.275 112 R C -0.298 175.965 176.300 -0.062 0.000 1.077 112 R CA -0.035 56.018 56.100 -0.078 0.000 1.097 112 R CB 1.448 31.728 30.300 -0.033 0.000 1.018 112 R HN 0.112 nan 8.270 nan 0.000 0.483 113 V N 4.133 123.893 119.914 -0.256 0.000 2.588 113 V HA 0.510 4.630 4.120 0.000 0.000 0.304 113 V C -0.874 175.049 176.094 -0.285 0.000 1.042 113 V CA -0.606 61.626 62.300 -0.113 0.000 0.877 113 V CB 1.405 33.178 31.823 -0.083 0.000 0.996 113 V HN 0.531 nan 8.190 nan 0.000 0.425 114 F N 1.032 120.992 119.950 0.017 0.000 2.620 114 F HA 0.570 5.097 4.527 0.000 0.000 0.320 114 F C 0.291 176.100 175.800 0.015 0.000 1.069 114 F CA -0.937 57.068 58.000 0.009 0.000 0.953 114 F CB 1.717 40.718 39.000 0.001 0.000 1.322 114 F HN 0.353 nan 8.300 nan 0.000 0.479 115 E N 0.844 121.180 120.200 0.227 0.000 2.216 115 E HA 0.677 5.027 4.350 0.000 0.000 0.279 115 E C -0.985 175.685 176.600 0.117 0.000 0.997 115 E CA -0.751 55.727 56.400 0.130 0.000 0.817 115 E CB 1.722 31.472 29.700 0.084 0.000 1.096 115 E HN 0.629 nan 8.360 nan 0.000 0.393 116 A N 3.814 126.681 122.820 0.078 0.000 2.340 116 A HA 0.477 4.797 4.320 0.000 0.000 0.331 116 A C -0.942 176.657 177.584 0.026 0.000 1.140 116 A CA -0.714 51.345 52.037 0.035 0.000 0.801 116 A CB 0.939 19.954 19.000 0.026 0.000 1.234 116 A HN 0.590 nan 8.150 nan 0.000 0.469 117 L N 2.710 123.938 121.223 0.008 0.000 2.325 117 L HA 0.527 4.868 4.340 0.000 0.000 0.279 117 L C -0.847 176.036 176.870 0.023 0.000 1.054 117 L CA -0.622 54.227 54.840 0.015 0.000 0.804 117 L CB 1.310 43.372 42.059 0.006 0.000 1.200 117 L HN 0.821 nan 8.230 nan 0.000 0.436 118 L N 5.998 127.238 121.223 0.028 0.000 2.261 118 L HA 0.175 4.515 4.340 0.000 0.000 0.289 118 L C 0.844 177.739 176.870 0.042 0.000 1.059 118 L CA -0.362 54.498 54.840 0.033 0.000 0.816 118 L CB 1.521 43.595 42.059 0.026 0.000 1.191 118 L HN 0.716 nan 8.230 nan 0.000 0.431 119 V N 3.551 123.502 119.914 0.062 0.000 3.052 119 V HA 0.530 4.650 4.120 0.000 0.000 0.254 119 V C 0.643 176.764 176.094 0.045 0.000 1.100 119 V CA 1.144 63.488 62.300 0.073 0.000 1.112 119 V CB -0.225 31.683 31.823 0.141 0.000 0.738 119 V HN 0.878 nan 8.190 nan 0.000 0.469 120 G N -0.498 108.323 108.800 0.035 0.000 2.355 120 G HA2 0.521 4.482 3.960 0.000 0.000 0.296 120 G HA3 0.521 4.482 3.960 0.000 0.000 0.296 120 G C -0.962 173.947 174.900 0.016 0.000 1.507 120 G CA 0.032 45.145 45.100 0.020 0.000 0.823 120 G HN 1.278 nan 8.290 nan 0.000 0.569 121 S N -1.030 114.678 115.700 0.013 0.000 2.625 121 S HA 0.803 5.274 4.470 0.000 0.000 0.271 121 S C -1.985 172.624 174.600 0.014 0.000 1.161 121 S CA -0.603 57.604 58.200 0.013 0.000 0.820 121 S CB 2.630 65.839 63.200 0.016 0.000 1.137 121 S HN 1.072 nan 8.310 nan 0.000 0.470 122 D N -0.271 120.139 120.400 0.017 0.000 2.479 122 D HA 0.536 5.176 4.640 0.000 0.000 0.246 122 D C 0.650 176.968 176.300 0.029 0.000 1.336 122 D CA -0.399 53.613 54.000 0.020 0.000 0.967 122 D CB 1.781 42.584 40.800 0.005 0.000 1.275 122 D HN 0.310 nan 8.370 nan 0.000 0.577 123 S N 2.564 118.288 115.700 0.040 0.000 2.359 123 S HA -0.152 4.318 4.470 0.000 0.000 0.223 123 S C 1.933 176.559 174.600 0.043 0.000 1.039 123 S CA 0.857 59.085 58.200 0.047 0.000 1.042 123 S CB -0.225 63.004 63.200 0.049 0.000 0.915 123 S HN 0.611 nan 8.310 nan 0.000 0.439 124 L N 0.837 122.083 121.223 0.038 0.000 2.051 124 L HA -0.185 4.155 4.340 0.000 0.000 0.214 124 L C 2.624 179.475 176.870 -0.031 0.000 1.076 124 L CA 1.810 56.651 54.840 0.002 0.000 0.758 124 L CB -1.000 41.041 42.059 -0.030 0.000 0.890 124 L HN 0.534 nan 8.230 nan 0.000 0.433 125 T N -6.192 108.343 114.554 -0.032 0.000 3.001 125 T HA 0.051 4.401 4.350 0.000 0.000 0.251 125 T C 0.700 175.414 174.700 0.022 0.000 1.040 125 T CA 0.335 62.398 62.100 -0.061 0.000 0.985 125 T CB 0.265 69.082 68.868 -0.085 0.000 1.011 125 T HN 0.254 nan 8.240 nan 0.000 0.509 126 D N 0.215 120.648 120.400 0.055 0.000 2.835 126 D HA -0.130 4.510 4.640 0.000 0.000 0.230 126 D C -0.705 175.641 176.300 0.077 0.000 1.130 126 D CA 0.324 54.386 54.000 0.102 0.000 0.738 126 D CB -1.858 39.056 40.800 0.190 0.000 1.090 126 D HN 0.587 nan 8.370 nan 0.000 0.433 127 L N -0.356 120.889 121.223 0.037 0.000 2.334 127 L HA 0.884 5.225 4.340 0.000 0.000 0.273 127 L C 0.432 177.307 176.870 0.008 0.000 1.013 127 L CA -0.482 54.370 54.840 0.019 0.000 0.816 127 L CB 1.848 43.912 42.059 0.007 0.000 1.278 127 L HN 0.185 nan 8.230 nan 0.000 0.431 128 A N 2.310 125.130 122.820 0.000 0.000 2.539 128 A HA 0.816 5.136 4.320 0.000 0.000 0.296 128 A C -1.468 176.122 177.584 0.010 0.000 1.073 128 A CA -0.478 51.560 52.037 0.003 0.000 0.700 128 A CB 2.065 21.061 19.000 -0.006 0.000 1.296 128 A HN 0.334 nan 8.150 nan 0.000 0.405 129 V N 2.644 122.572 119.914 0.024 0.000 2.487 129 V HA 0.488 4.608 4.120 0.000 0.000 0.298 129 V C -0.294 175.844 176.094 0.074 0.000 1.028 129 V CA -0.250 62.081 62.300 0.052 0.000 0.860 129 V CB 1.199 33.051 31.823 0.048 0.000 0.991 129 V HN 0.781 nan 8.190 nan 0.000 0.427 130 L N 3.738 125.004 121.223 0.072 0.000 2.331 130 L HA 0.761 5.101 4.340 0.000 0.000 0.268 130 L C -0.360 176.536 176.870 0.043 0.000 1.015 130 L CA -0.927 53.941 54.840 0.047 0.000 0.807 130 L CB 1.776 43.843 42.059 0.012 0.000 1.293 130 L HN 0.554 nan 8.230 nan 0.000 0.451 131 K N 1.833 122.212 120.400 -0.035 0.000 2.581 131 K HA 0.546 4.866 4.320 0.000 0.000 0.249 131 K C -1.342 175.157 176.600 -0.169 0.000 0.966 131 K CA -0.470 55.712 56.287 -0.174 0.000 0.811 131 K CB 1.720 34.072 32.500 -0.247 0.000 1.223 131 K HN 0.609 nan 8.250 nan 0.000 0.438 132 I N 0.037 120.459 120.570 -0.247 0.000 2.822 132 I HA 0.478 4.648 4.170 0.000 0.000 0.312 132 I C -0.572 175.387 176.117 -0.263 0.000 1.011 132 I CA -0.855 60.291 61.300 -0.256 0.000 1.105 132 I CB 1.860 39.565 38.000 -0.493 0.000 1.291 132 I HN 0.571 nan 8.210 nan 0.000 0.474 133 N N 3.353 121.971 118.700 -0.136 0.000 2.609 133 N HA 0.523 5.263 4.740 0.000 0.000 0.234 133 N C -1.122 174.391 175.510 0.005 0.000 1.001 133 N CA -0.250 52.760 53.050 -0.067 0.000 0.926 133 N CB 1.260 39.754 38.487 0.011 0.000 1.130 133 N HN 0.883 nan 8.380 nan 0.000 0.510 134 A N 2.193 124.956 122.820 -0.094 0.000 2.325 134 A HA 0.641 4.961 4.320 0.000 0.000 0.333 134 A C 0.143 177.763 177.584 0.060 0.000 1.155 134 A CA -0.529 51.531 52.037 0.038 0.000 0.814 134 A CB 1.309 20.215 19.000 -0.158 0.000 1.206 134 A HN 0.617 nan 8.150 nan 0.000 0.482 135 T N -2.172 112.455 114.554 0.123 0.000 2.930 135 T HA 0.637 4.987 4.350 0.000 0.000 0.290 135 T C 0.864 175.610 174.700 0.076 0.000 1.052 135 T CA 0.359 62.501 62.100 0.070 0.000 1.017 135 T CB 1.321 70.225 68.868 0.060 0.000 1.137 135 T HN 2.491 nan 8.240 nan 0.000 0.511 136 G N -0.145 108.683 108.800 0.048 0.000 2.179 136 G HA2 0.291 4.251 3.960 0.000 0.000 0.260 136 G HA3 0.291 4.251 3.960 0.000 0.000 0.260 136 G C 1.127 176.052 174.900 0.042 0.000 0.977 136 G CA 0.540 45.667 45.100 0.045 0.000 0.641 136 G HN 2.701 nan 8.290 nan 0.000 0.533 137 G N -1.561 107.260 108.800 0.035 0.000 2.692 137 G HA2 0.264 4.224 3.960 0.000 0.000 0.686 137 G HA3 0.264 4.224 3.960 0.000 0.000 0.686 137 G C -0.660 174.254 174.900 0.023 0.000 1.243 137 G CA -0.192 44.921 45.100 0.020 0.000 0.782 137 G HN 1.283 nan 8.290 nan 0.000 0.625 138 L N 2.094 123.316 121.223 -0.002 0.000 2.388 138 L HA 0.646 4.987 4.340 0.000 0.000 0.264 138 L C -1.914 174.952 176.870 -0.007 0.000 0.998 138 L CA -2.073 52.759 54.840 -0.013 0.000 0.817 138 L CB 2.882 44.901 42.059 -0.067 0.000 1.338 138 L HN 0.546 nan 8.230 nan 0.000 0.414 139 P HA 0.257 nan 4.420 nan 0.000 0.279 139 P C -1.096 176.199 177.300 -0.007 0.000 1.239 139 P CA -0.256 62.846 63.100 0.002 0.000 0.789 139 P CB 1.318 33.025 31.700 0.011 0.000 0.933 140 T N -0.130 114.421 114.554 -0.005 0.000 2.900 140 T HA 0.474 4.824 4.350 0.000 0.000 0.295 140 T C 0.185 174.880 174.700 -0.009 0.000 1.044 140 T CA -0.930 61.166 62.100 -0.006 0.000 0.995 140 T CB 1.209 70.076 68.868 -0.002 0.000 1.072 140 T HN 0.331 nan 8.240 nan 0.000 0.473 141 I N 2.911 123.474 120.570 -0.011 0.000 2.556 141 I HA 0.245 4.416 4.170 0.000 0.000 0.284 141 I C -2.124 173.972 176.117 -0.034 0.000 1.114 141 I CA -2.394 58.894 61.300 -0.021 0.000 1.418 141 I CB 1.168 39.155 38.000 -0.022 0.000 1.394 141 I HN 0.495 nan 8.210 nan 0.000 0.552 142 P HA 0.239 nan 4.420 nan 0.000 0.267 142 P C -1.016 176.221 177.300 -0.104 0.000 1.209 142 P CA 0.317 63.381 63.100 -0.061 0.000 0.763 142 P CB 0.335 32.001 31.700 -0.058 0.000 0.816 143 I N 3.033 123.543 120.570 -0.100 0.000 2.498 143 I HA 0.323 4.493 4.170 0.000 0.000 0.290 143 I C -0.002 176.036 176.117 -0.131 0.000 1.032 143 I CA -0.677 60.528 61.300 -0.158 0.000 1.073 143 I CB 2.234 40.189 38.000 -0.075 0.000 1.251 143 I HN 0.218 nan 8.210 nan 0.000 0.426 144 N N 4.840 123.413 118.700 -0.212 0.000 2.696 144 N HA 0.347 5.087 4.740 0.000 0.000 0.246 144 N C 0.488 175.986 175.510 -0.021 0.000 1.057 144 N CA -0.282 52.706 53.050 -0.102 0.000 0.867 144 N CB 1.741 40.163 38.487 -0.108 0.000 1.141 144 N HN 0.766 nan 8.380 nan 0.000 0.517 145 A N 3.142 126.021 122.820 0.098 0.000 2.131 145 A HA -0.100 4.220 4.320 0.000 0.000 0.220 145 A C 1.912 179.620 177.584 0.207 0.000 1.158 145 A CA 1.124 53.312 52.037 0.253 0.000 0.665 145 A CB -0.064 19.030 19.000 0.156 0.000 0.795 145 A HN 0.674 nan 8.150 nan 0.000 0.460 146 R N -1.435 119.137 120.500 0.120 0.000 2.280 146 R HA 0.083 4.423 4.340 0.000 0.000 0.195 146 R C 0.644 177.000 176.300 0.094 0.000 0.935 146 R CA -0.128 56.025 56.100 0.088 0.000 1.033 146 R CB 0.043 30.373 30.300 0.051 0.000 0.964 146 R HN 0.317 nan 8.270 nan 0.000 0.489 147 R N 1.529 122.094 120.500 0.108 0.000 2.442 147 R HA 0.069 4.409 4.340 0.000 0.000 0.291 147 R C -0.856 175.513 176.300 0.115 0.000 1.069 147 R CA 0.158 56.300 56.100 0.070 0.000 1.022 147 R CB 0.865 31.160 30.300 -0.009 0.000 0.976 147 R HN -0.130 nan 8.270 nan 0.000 0.443 148 V N 7.676 127.578 119.914 -0.021 0.000 2.357 148 V HA 0.513 4.633 4.120 0.000 0.000 0.284 148 V C -2.354 173.510 176.094 -0.383 0.000 1.018 148 V CA -2.720 59.512 62.300 -0.114 0.000 0.841 148 V CB 1.629 33.395 31.823 -0.094 0.000 0.991 148 V HN 0.819 nan 8.190 nan 0.000 0.437 149 P HA 0.243 nan 4.420 nan 0.000 0.264 149 P C -1.076 176.049 177.300 -0.290 0.000 1.193 149 P CA 0.376 63.372 63.100 -0.173 0.000 0.763 149 P CB 0.137 31.846 31.700 0.015 0.000 0.810 150 H N 1.997 121.093 119.070 0.044 0.000 2.524 150 H HA 0.354 4.910 4.556 0.000 0.000 0.353 150 H C 0.512 175.853 175.328 0.022 0.000 1.136 150 H CA -0.860 55.206 56.048 0.030 0.000 1.193 150 H CB 1.084 30.860 29.762 0.024 0.000 1.558 150 H HN 0.309 nan 8.280 nan 0.000 0.515 151 I N 1.567 122.230 120.570 0.155 0.000 2.668 151 I HA 0.002 4.172 4.170 0.000 0.000 0.285 151 I C 1.330 177.489 176.117 0.070 0.000 1.168 151 I CA 1.426 62.775 61.300 0.082 0.000 1.424 151 I CB 0.297 38.333 38.000 0.060 0.000 1.377 151 I HN 1.021 nan 8.210 nan 0.000 0.560 152 G N 4.107 112.933 108.800 0.043 0.000 2.218 152 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 152 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 152 G C -0.034 174.886 174.900 0.033 0.000 0.994 152 G CA -0.570 44.549 45.100 0.031 0.000 0.637 152 G HN 0.571 nan 8.290 nan 0.000 0.505 153 D N 1.216 121.644 120.400 0.048 0.000 2.458 153 D HA 0.400 5.040 4.640 0.000 0.000 0.243 153 D C 1.015 177.305 176.300 -0.017 0.000 1.146 153 D CA 0.017 54.036 54.000 0.032 0.000 0.877 153 D CB 1.584 42.406 40.800 0.036 0.000 1.176 153 D HN 0.193 nan 8.370 nan 0.000 0.461 154 V N 2.904 122.795 119.914 -0.038 0.000 2.740 154 V HA 0.149 4.269 4.120 0.000 0.000 0.303 154 V C 0.634 176.632 176.094 -0.160 0.000 1.054 154 V CA 0.155 62.381 62.300 -0.123 0.000 1.106 154 V CB 1.437 33.153 31.823 -0.178 0.000 0.957 154 V HN 0.260 nan 8.190 nan 0.000 0.486 155 V N 5.788 125.588 119.914 -0.190 0.000 3.049 155 V HA 0.576 4.696 4.120 0.000 0.000 0.309 155 V C -0.940 175.046 176.094 -0.181 0.000 1.148 155 V CA -0.624 61.583 62.300 -0.155 0.000 0.990 155 V CB 2.424 34.196 31.823 -0.086 0.000 1.039 155 V HN 0.683 nan 8.190 nan 0.000 0.430 156 L N 3.834 124.972 121.223 -0.141 0.000 2.362 156 L HA 0.834 5.174 4.340 0.000 0.000 0.275 156 L C -0.091 176.739 176.870 -0.066 0.000 0.998 156 L CA -0.722 54.050 54.840 -0.114 0.000 0.820 156 L CB 1.953 43.949 42.059 -0.105 0.000 1.270 156 L HN 0.712 nan 8.230 nan 0.000 0.415 157 A N 4.902 127.691 122.820 -0.052 0.000 2.276 157 A HA 0.747 5.067 4.320 0.000 0.000 0.316 157 A C -0.484 177.084 177.584 -0.027 0.000 1.229 157 A CA -0.455 51.560 52.037 -0.035 0.000 0.851 157 A CB 0.455 19.434 19.000 -0.034 0.000 1.165 157 A HN 0.501 nan 8.150 nan 0.000 0.513 158 I N 2.486 123.041 120.570 -0.025 0.000 2.362 158 I HA 0.725 4.895 4.170 0.000 0.000 0.289 158 I C 0.644 176.744 176.117 -0.029 0.000 0.994 158 I CA -0.012 61.275 61.300 -0.021 0.000 1.158 158 I CB 0.541 38.531 38.000 -0.018 0.000 1.315 158 I HN 0.807 nan 8.210 nan 0.000 0.451 159 G N 4.918 113.698 108.800 -0.033 0.000 2.490 159 G HA2 0.187 4.148 3.960 0.000 0.000 0.308 159 G HA3 0.187 4.148 3.960 0.000 0.000 0.308 159 G C -1.229 173.637 174.900 -0.056 0.000 1.286 159 G CA -0.667 44.400 45.100 -0.055 0.000 0.825 159 G HN 0.573 nan 8.290 nan 0.000 0.479 160 N N 1.566 120.210 118.700 -0.093 0.000 2.735 160 N HA 0.323 5.063 4.740 0.000 0.000 0.312 160 N C -2.477 172.966 175.510 -0.112 0.000 1.843 160 N CA -1.538 51.461 53.050 -0.084 0.000 0.945 160 N CB 1.146 39.563 38.487 -0.118 0.000 1.299 160 N HN 0.216 nan 8.380 nan 0.000 0.489 161 P HA -0.124 nan 4.420 nan 0.000 0.264 161 P C -0.444 176.847 177.300 -0.015 0.000 1.183 161 P CA 0.727 63.737 63.100 -0.150 0.000 0.763 161 P CB 0.123 31.802 31.700 -0.034 0.000 0.807 162 Y N 0.847 121.157 120.300 0.016 0.000 3.769 162 Y HA -0.332 4.219 4.550 0.000 0.000 0.214 162 Y C 1.361 177.299 175.900 0.065 0.000 1.142 162 Y CA 1.375 59.528 58.100 0.088 0.000 1.543 162 Y CB -2.870 35.645 38.460 0.092 0.000 1.467 162 Y HN 0.611 nan 8.280 nan 0.000 0.620 163 N N -0.750 118.011 118.700 0.101 0.000 2.741 163 N HA -0.258 4.482 4.740 0.000 0.000 0.250 163 N C 0.504 176.089 175.510 0.124 0.000 1.115 163 N CA 0.484 53.601 53.050 0.111 0.000 0.724 163 N CB -0.923 37.665 38.487 0.169 0.000 1.090 163 N HN 0.587 nan 8.380 nan 0.000 0.558 164 L N -0.149 121.145 121.223 0.119 0.000 2.492 164 L HA 0.217 4.557 4.340 0.000 0.000 0.223 164 L C 1.376 178.291 176.870 0.075 0.000 1.132 164 L CA 0.860 55.760 54.840 0.100 0.000 0.850 164 L CB -0.146 41.977 42.059 0.105 0.000 0.966 164 L HN 0.470 nan 8.230 nan 0.000 0.454 165 G N 0.027 108.868 108.800 0.067 0.000 2.515 165 G HA2 -0.178 3.783 3.960 0.000 0.000 0.686 165 G HA3 -0.178 3.783 3.960 0.000 0.000 0.686 165 G C -0.747 174.174 174.900 0.036 0.000 1.274 165 G CA -0.793 44.340 45.100 0.055 0.000 0.874 165 G HN 0.087 nan 8.290 nan 0.000 0.631 166 Q N -0.110 119.707 119.800 0.028 0.000 2.269 166 Q HA 0.424 4.764 4.340 0.000 0.000 0.300 166 Q C 0.672 176.683 176.000 0.018 0.000 1.070 166 Q CA 1.103 56.914 55.803 0.015 0.000 0.957 166 Q CB 0.217 28.964 28.738 0.016 0.000 1.131 166 Q HN 1.348 nan 8.270 nan 0.000 0.377 167 T N 2.448 117.009 114.554 0.012 0.000 2.900 167 T HA 0.640 4.990 4.350 0.000 0.000 0.295 167 T C -0.580 174.126 174.700 0.010 0.000 1.044 167 T CA -0.993 61.118 62.100 0.018 0.000 0.995 167 T CB 1.039 69.925 68.868 0.030 0.000 1.072 167 T HN 0.444 nan 8.240 nan 0.000 0.473 168 I N 3.678 124.257 120.570 0.015 0.000 2.404 168 I HA 0.497 4.667 4.170 0.000 0.000 0.293 168 I C 0.547 176.670 176.117 0.010 0.000 0.992 168 I CA -0.533 60.772 61.300 0.009 0.000 1.149 168 I CB 1.240 39.252 38.000 0.020 0.000 1.315 168 I HN 1.034 nan 8.210 nan 0.000 0.446 169 T N 2.987 117.538 114.554 -0.005 0.000 2.907 169 T HA 0.757 5.107 4.350 0.000 0.000 0.292 169 T C -0.614 174.065 174.700 -0.035 0.000 1.043 169 T CA -0.850 61.246 62.100 -0.008 0.000 1.003 169 T CB 2.388 71.252 68.868 -0.006 0.000 1.084 169 T HN 0.581 nan 8.240 nan 0.000 0.483 170 Q N 0.687 120.464 119.800 -0.040 0.000 2.377 170 Q HA 0.861 5.201 4.340 0.000 0.000 0.271 170 Q C -0.233 175.718 176.000 -0.082 0.000 1.077 170 Q CA -0.748 54.998 55.803 -0.095 0.000 0.820 170 Q CB 1.970 30.626 28.738 -0.137 0.000 1.347 170 Q HN 1.093 nan 8.270 nan 0.000 0.444 171 G N 1.282 110.016 108.800 -0.111 0.000 2.694 171 G HA2 0.639 4.599 3.960 0.000 0.000 0.246 171 G HA3 0.639 4.599 3.960 0.000 0.000 0.246 171 G C -1.264 173.579 174.900 -0.095 0.000 1.205 171 G CA -0.442 44.608 45.100 -0.083 0.000 0.891 171 G HN 1.109 nan 8.290 nan 0.000 0.515 172 I N -2.257 118.271 120.570 -0.070 0.000 3.174 172 I HA 0.652 4.822 4.170 0.000 0.000 0.313 172 I C -0.808 175.282 176.117 -0.045 0.000 1.155 172 I CA -1.464 59.803 61.300 -0.055 0.000 0.977 172 I CB 2.349 40.330 38.000 -0.033 0.000 1.248 172 I HN 0.374 nan 8.210 nan 0.000 0.453 173 I N 2.517 123.073 120.570 -0.023 0.000 2.436 173 I HA 0.092 4.262 4.170 0.000 0.000 0.289 173 I C 0.877 176.988 176.117 -0.010 0.000 1.083 173 I CA 0.260 61.554 61.300 -0.009 0.000 1.372 173 I CB 1.345 39.356 38.000 0.019 0.000 1.408 173 I HN 0.685 nan 8.210 nan 0.000 0.516 174 S N 4.836 120.517 115.700 -0.032 0.000 2.446 174 S HA 0.279 4.749 4.470 0.000 0.000 0.225 174 S C 0.569 175.163 174.600 -0.010 0.000 1.016 174 S CA 0.422 58.599 58.200 -0.038 0.000 0.943 174 S CB 0.243 63.391 63.200 -0.086 0.000 0.786 174 S HN 0.839 nan 8.310 nan 0.000 0.508 175 A N 0.388 123.217 122.820 0.015 0.000 2.522 175 A HA 0.601 4.921 4.320 0.000 0.000 0.291 175 A C -0.652 176.980 177.584 0.079 0.000 1.039 175 A CA -0.557 51.508 52.037 0.047 0.000 0.643 175 A CB 0.367 19.399 19.000 0.053 0.000 1.310 175 A HN 0.233 nan 8.150 nan 0.000 0.436 176 T N -2.629 111.978 114.554 0.088 0.000 2.865 176 T HA 0.687 5.037 4.350 0.000 0.000 0.294 176 T C 0.844 175.603 174.700 0.098 0.000 1.119 176 T CA 0.193 62.352 62.100 0.098 0.000 1.007 176 T CB 1.133 70.043 68.868 0.070 0.000 1.225 176 T HN 2.659 nan 8.240 nan 0.000 0.515 177 G N 0.823 109.676 108.800 0.088 0.000 2.323 177 G HA2 -0.221 3.739 3.960 0.000 0.000 0.292 177 G HA3 -0.221 3.739 3.960 0.000 0.000 0.292 177 G C -0.039 174.918 174.900 0.095 0.000 1.040 177 G CA 0.295 45.434 45.100 0.064 0.000 0.942 177 G HN 0.818 nan 8.290 nan 0.000 0.506 178 R N -0.485 120.119 120.500 0.174 0.000 2.404 178 R HA 0.602 4.942 4.340 0.000 0.000 0.291 178 R C 1.688 178.105 176.300 0.196 0.000 1.025 178 R CA -1.186 55.041 56.100 0.213 0.000 0.991 178 R CB 0.335 30.853 30.300 0.363 0.000 1.053 178 R HN 0.042 nan 8.270 nan 0.000 0.479 179 I N 2.527 123.164 120.570 0.112 0.000 2.830 179 I HA 0.000 4.171 4.170 0.000 0.000 0.263 179 I C 1.680 177.835 176.117 0.062 0.000 1.230 179 I CA 1.515 62.861 61.300 0.077 0.000 1.480 179 I CB -1.469 36.551 38.000 0.034 0.000 1.095 179 I HN 0.942 nan 8.210 nan 0.000 0.455 180 G N 1.807 110.500 108.800 -0.179 0.000 4.982 180 G HA2 -0.383 3.577 3.960 0.000 0.000 0.351 180 G HA3 -0.383 3.577 3.960 0.000 0.000 0.351 180 G C 0.877 175.397 174.900 -0.634 0.000 1.462 180 G CA 0.922 45.378 45.100 -1.074 0.000 1.248 180 G HN 0.351 nan 8.290 nan 0.000 0.842 181 L N -0.106 120.930 121.223 -0.313 0.000 2.237 181 L HA 0.201 4.541 4.340 0.000 0.000 0.163 181 L C 2.077 178.895 176.870 -0.086 0.000 0.816 181 L CA 1.382 56.119 54.840 -0.172 0.000 1.199 181 L CB -0.191 41.831 42.059 -0.060 0.000 1.458 181 L HN 0.482 nan 8.230 nan 0.000 0.441 182 N N -1.852 116.816 118.700 -0.054 0.000 2.557 182 N HA 0.085 4.825 4.740 0.000 0.000 0.217 182 N C -1.374 174.132 175.510 -0.006 0.000 1.062 182 N CA -0.090 52.948 53.050 -0.020 0.000 0.863 182 N CB -0.970 37.497 38.487 -0.033 0.000 1.390 182 N HN 0.475 nan 8.380 nan 0.000 0.445 183 P HA 0.155 nan 4.420 nan 0.000 0.262 183 P C 0.366 177.667 177.300 0.002 0.000 1.339 183 P CA 0.905 64.004 63.100 -0.002 0.000 0.706 183 P CB -0.124 31.575 31.700 -0.002 0.000 1.424 184 T N -2.019 112.535 114.554 0.000 0.000 3.146 184 T HA 0.267 4.617 4.350 0.000 0.000 0.235 184 T C 1.007 175.700 174.700 -0.012 0.000 0.985 184 T CA 0.744 62.841 62.100 -0.005 0.000 1.265 184 T CB -1.321 67.543 68.868 -0.006 0.000 0.946 184 T HN 0.703 nan 8.240 nan 0.000 0.418 185 G N 2.852 111.642 108.800 -0.017 0.000 2.424 185 G HA2 -0.307 3.654 3.960 0.000 0.000 0.294 185 G HA3 -0.307 3.654 3.960 0.000 0.000 0.294 185 G C 0.250 175.110 174.900 -0.068 0.000 0.939 185 G CA 0.276 45.357 45.100 -0.032 0.000 1.143 185 G HN 0.299 nan 8.290 nan 0.000 0.507 186 R N 0.125 120.582 120.500 -0.072 0.000 4.330 186 R HA 0.080 4.420 4.340 0.000 0.000 0.161 186 R C 0.436 176.657 176.300 -0.133 0.000 1.942 186 R CA 0.570 56.619 56.100 -0.085 0.000 1.438 186 R CB -0.012 30.243 30.300 -0.075 0.000 1.348 186 R HN 0.448 nan 8.270 nan 0.000 0.793 187 Q N 1.073 120.757 119.800 -0.193 0.000 2.558 187 Q HA 0.097 4.437 4.340 0.000 0.000 0.252 187 Q C -0.707 175.049 176.000 -0.406 0.000 1.015 187 Q CA -0.446 55.174 55.803 -0.306 0.000 0.720 187 Q CB 0.581 29.083 28.738 -0.392 0.000 1.215 187 Q HN 0.550 nan 8.270 nan 0.000 0.500 188 N N 1.128 119.692 118.700 -0.227 0.000 2.036 188 N HA -0.065 4.675 4.740 0.000 0.000 0.288 188 N C -0.999 174.411 175.510 -0.167 0.000 1.293 188 N CA 0.397 53.369 53.050 -0.129 0.000 0.808 188 N CB 0.242 38.685 38.487 -0.073 0.000 1.040 188 N HN 0.096 nan 8.380 nan 0.000 0.489 189 F N 1.190 121.169 119.950 0.047 0.000 2.522 189 F HA 0.466 4.993 4.527 0.000 0.000 0.324 189 F C 0.024 175.920 175.800 0.159 0.000 1.077 189 F CA -1.114 56.955 58.000 0.115 0.000 0.944 189 F CB 1.488 40.581 39.000 0.154 0.000 1.175 189 F HN 0.384 nan 8.300 nan 0.000 0.468 190 L N 2.476 123.954 121.223 0.425 0.000 2.312 190 L HA 0.389 4.729 4.340 0.000 0.000 0.281 190 L C -0.287 176.721 176.870 0.229 0.000 1.070 190 L CA -0.023 54.965 54.840 0.248 0.000 0.805 190 L CB 1.193 43.359 42.059 0.177 0.000 1.174 190 L HN 0.607 nan 8.230 nan 0.000 0.434 191 Q N 1.972 121.834 119.800 0.104 0.000 2.274 191 Q HA 0.614 4.954 4.340 0.000 0.000 0.260 191 Q C -1.150 174.763 176.000 -0.147 0.000 0.974 191 Q CA -0.431 55.295 55.803 -0.129 0.000 0.876 191 Q CB 1.784 30.431 28.738 -0.151 0.000 1.297 191 Q HN 0.670 nan 8.270 nan 0.000 0.446 192 T N 0.680 115.091 114.554 -0.237 0.000 2.889 192 T HA 0.193 4.543 4.350 0.000 0.000 0.315 192 T C -0.959 173.637 174.700 -0.174 0.000 1.291 192 T CA -0.556 61.452 62.100 -0.153 0.000 1.028 192 T CB 1.064 69.874 68.868 -0.098 0.000 1.235 192 T HN 0.776 nan 8.240 nan 0.000 0.491 193 D N 1.492 121.819 120.400 -0.122 0.000 2.368 193 D HA 0.284 4.924 4.640 0.000 0.000 0.218 193 D C 0.667 176.921 176.300 -0.077 0.000 1.112 193 D CA -0.305 53.633 54.000 -0.104 0.000 0.834 193 D CB -0.122 40.628 40.800 -0.084 0.000 0.953 193 D HN 0.605 nan 8.370 nan 0.000 0.505 194 A N 0.541 123.315 122.820 -0.077 0.000 2.451 194 A HA 0.333 4.653 4.320 0.000 0.000 0.266 194 A C 0.600 178.155 177.584 -0.048 0.000 1.119 194 A CA -0.366 51.634 52.037 -0.060 0.000 0.786 194 A CB 0.077 19.037 19.000 -0.066 0.000 1.061 194 A HN 0.142 nan 8.150 nan 0.000 0.503 195 S N 1.924 117.606 115.700 -0.029 0.000 2.673 195 S HA 0.118 4.588 4.470 0.000 0.000 0.308 195 S C 0.042 174.635 174.600 -0.011 0.000 1.246 195 S CA 0.648 58.841 58.200 -0.012 0.000 1.077 195 S CB -0.399 62.806 63.200 0.009 0.000 0.814 195 S HN 0.521 nan 8.310 nan 0.000 0.503 196 I N 4.344 124.907 120.570 -0.012 0.000 2.498 196 I HA 0.410 4.580 4.170 0.000 0.000 0.290 196 I C -0.144 175.967 176.117 -0.010 0.000 1.032 196 I CA -0.575 60.713 61.300 -0.019 0.000 1.073 196 I CB 1.645 39.629 38.000 -0.028 0.000 1.251 196 I HN 0.557 nan 8.210 nan 0.000 0.426 197 N N 2.350 121.021 118.700 -0.048 0.000 2.697 197 N HA 0.249 4.989 4.740 0.000 0.000 0.272 197 N C -1.025 174.353 175.510 -0.220 0.000 1.381 197 N CA -0.855 52.133 53.050 -0.103 0.000 0.797 197 N CB 1.215 39.635 38.487 -0.111 0.000 1.523 197 N HN 0.535 nan 8.380 nan 0.000 0.518 198 H N -0.306 118.510 119.070 -0.424 0.000 3.125 198 H HA 0.217 4.773 4.556 0.000 0.000 0.310 198 H C 1.207 176.295 175.328 -0.401 0.000 0.980 198 H CA 2.156 57.978 56.048 -0.376 0.000 1.422 198 H CB -0.301 29.214 29.762 -0.411 0.000 1.432 198 H HN 0.841 nan 8.280 nan 0.000 0.577 199 G N 4.455 112.782 108.800 -0.788 0.000 2.307 199 G HA2 -0.292 3.668 3.960 0.000 0.000 0.210 199 G HA3 -0.292 3.668 3.960 0.000 0.000 0.210 199 G C 1.353 176.067 174.900 -0.311 0.000 1.005 199 G CA 0.191 44.939 45.100 -0.587 0.000 0.634 199 G HN 0.612 nan 8.290 nan 0.000 0.496 200 N N 1.042 119.607 118.700 -0.225 0.000 2.457 200 N HA 0.058 4.798 4.740 0.000 0.000 0.180 200 N C 0.831 176.290 175.510 -0.085 0.000 1.050 200 N CA 0.843 53.817 53.050 -0.125 0.000 0.906 200 N CB -0.004 38.433 38.487 -0.083 0.000 0.968 200 N HN 0.418 nan 8.380 nan 0.000 0.445 201 S N -0.524 115.132 115.700 -0.073 0.000 2.563 201 S HA 0.235 4.705 4.470 0.000 0.000 0.294 201 S C 1.397 175.948 174.600 -0.081 0.000 1.279 201 S CA 0.666 58.856 58.200 -0.017 0.000 1.069 201 S CB 0.716 63.959 63.200 0.072 0.000 0.828 201 S HN 0.581 nan 8.310 nan 0.000 0.497 202 G N 2.314 111.088 108.800 -0.043 0.000 2.225 202 G HA2 -0.198 3.762 3.960 0.000 0.000 0.254 202 G HA3 -0.198 3.762 3.960 0.000 0.000 0.254 202 G C 0.452 175.331 174.900 -0.035 0.000 0.988 202 G CA -0.000 45.067 45.100 -0.054 0.000 0.625 202 G HN 1.103 nan 8.290 nan 0.000 0.527 203 G N -0.049 108.730 108.800 -0.036 0.000 2.563 203 G HA2 0.729 4.689 3.960 0.000 0.000 0.283 203 G HA3 0.729 4.689 3.960 0.000 0.000 0.283 203 G C 0.361 175.257 174.900 -0.007 0.000 1.309 203 G CA 0.425 45.507 45.100 -0.030 0.000 1.022 203 G HN 1.523 nan 8.290 nan 0.000 0.501 204 A N -0.756 122.057 122.820 -0.011 0.000 2.303 204 A HA 0.660 4.981 4.320 0.000 0.000 0.317 204 A C -0.527 177.051 177.584 -0.009 0.000 1.149 204 A CA -0.551 51.483 52.037 -0.005 0.000 0.822 204 A CB 1.031 20.023 19.000 -0.014 0.000 1.131 204 A HN 0.627 nan 8.150 nan 0.000 0.493 205 L N 4.153 125.375 121.223 -0.001 0.000 2.345 205 L HA 0.585 4.925 4.340 0.000 0.000 0.274 205 L C -0.770 176.083 176.870 -0.027 0.000 0.999 205 L CA -0.550 54.284 54.840 -0.010 0.000 0.849 205 L CB 1.160 43.227 42.059 0.015 0.000 1.220 205 L HN 0.714 nan 8.230 nan 0.000 0.422 206 V N 1.991 121.876 119.914 -0.050 0.000 2.960 206 V HA 0.643 4.763 4.120 0.000 0.000 0.315 206 V C -0.228 175.819 176.094 -0.079 0.000 1.087 206 V CA -0.916 61.342 62.300 -0.071 0.000 0.982 206 V CB 1.835 33.618 31.823 -0.066 0.000 1.039 206 V HN 0.854 nan 8.190 nan 0.000 0.437 207 N N 1.329 119.980 118.700 -0.082 0.000 2.431 207 N HA 0.227 4.967 4.740 0.000 0.000 0.289 207 N C 1.206 176.679 175.510 -0.063 0.000 1.277 207 N CA 0.038 53.042 53.050 -0.076 0.000 0.972 207 N CB -0.000 38.452 38.487 -0.057 0.000 1.143 207 N HN 0.938 nan 8.380 nan 0.000 0.578 208 S N -1.529 114.150 115.700 -0.035 0.000 2.547 208 S HA -0.008 4.463 4.470 0.000 0.000 0.235 208 S C 1.179 175.813 174.600 0.058 0.000 0.980 208 S CA 0.344 58.573 58.200 0.049 0.000 0.941 208 S CB -0.757 62.535 63.200 0.153 0.000 0.763 208 S HN 0.513 nan 8.310 nan 0.000 0.532 209 L N 0.606 121.836 121.223 0.012 0.000 2.667 209 L HA 0.396 4.736 4.340 0.000 0.000 0.232 209 L C 1.709 178.569 176.870 -0.016 0.000 1.138 209 L CA 0.212 55.054 54.840 0.003 0.000 0.921 209 L CB -0.437 41.617 42.059 -0.009 0.000 1.180 209 L HN 0.528 nan 8.230 nan 0.000 0.487 210 G N 0.495 109.281 108.800 -0.023 0.000 2.148 210 G HA2 -0.272 3.689 3.960 0.000 0.000 0.254 210 G HA3 -0.272 3.689 3.960 0.000 0.000 0.254 210 G C 0.097 174.954 174.900 -0.071 0.000 0.981 210 G CA -0.045 45.033 45.100 -0.036 0.000 0.670 210 G HN 0.471 nan 8.290 nan 0.000 0.528 211 E N -0.482 119.659 120.200 -0.099 0.000 2.338 211 E HA 0.455 4.806 4.350 0.000 0.000 0.272 211 E C 0.364 176.833 176.600 -0.218 0.000 1.029 211 E CA -0.840 55.459 56.400 -0.170 0.000 0.872 211 E CB 1.271 30.856 29.700 -0.193 0.000 1.015 211 E HN 0.226 nan 8.360 nan 0.000 0.417 212 L N 4.063 125.112 121.223 -0.291 0.000 2.500 212 L HA -0.025 4.315 4.340 0.000 0.000 0.272 212 L C 0.494 177.128 176.870 -0.393 0.000 1.149 212 L CA 0.572 55.252 54.840 -0.268 0.000 0.897 212 L CB 0.355 42.291 42.059 -0.203 0.000 1.178 212 L HN 0.718 nan 8.230 nan 0.000 0.473 213 M N 3.346 122.874 119.600 -0.120 0.000 2.552 213 M HA 0.414 4.894 4.480 0.000 0.000 0.264 213 M C 0.822 177.266 176.300 0.241 0.000 1.159 213 M CA 0.717 56.056 55.300 0.065 0.000 1.176 213 M CB -0.331 32.290 32.600 0.035 0.000 1.327 213 M HN 0.692 nan 8.290 nan 0.000 0.481 214 G N 0.009 108.896 108.800 0.145 0.000 2.495 214 G HA2 0.492 4.452 3.960 0.000 0.000 0.294 214 G HA3 0.492 4.452 3.960 0.000 0.000 0.294 214 G C -1.652 173.315 174.900 0.112 0.000 1.397 214 G CA -0.681 44.518 45.100 0.164 0.000 0.790 214 G HN -0.016 nan 8.290 nan 0.000 0.486 215 I N 1.362 122.005 120.570 0.122 0.000 2.330 215 I HA 0.266 4.436 4.170 0.000 0.000 0.289 215 I C 0.052 176.240 176.117 0.117 0.000 1.001 215 I CA -1.011 60.346 61.300 0.095 0.000 1.193 215 I CB 0.616 38.667 38.000 0.086 0.000 1.345 215 I HN 0.450 nan 8.210 nan 0.000 0.461 216 N N 3.871 122.618 118.700 0.078 0.000 2.454 216 N HA 0.151 4.891 4.740 0.000 0.000 0.260 216 N C 0.732 176.306 175.510 0.107 0.000 1.218 216 N CA 0.293 53.391 53.050 0.080 0.000 0.904 216 N CB 1.087 39.592 38.487 0.031 0.000 1.065 216 N HN 0.536 nan 8.380 nan 0.000 0.462 217 T N 1.322 115.961 114.554 0.141 0.000 3.019 217 T HA 0.253 4.603 4.350 0.000 0.000 0.247 217 T C -0.457 174.335 174.700 0.154 0.000 0.992 217 T CA 0.287 62.501 62.100 0.190 0.000 1.036 217 T CB 0.327 69.368 68.868 0.289 0.000 1.063 217 T HN 0.170 nan 8.240 nan 0.000 0.476 218 L N -0.130 121.136 121.223 0.072 0.000 2.845 218 L HA 0.477 4.817 4.340 0.000 0.000 0.256 218 L C -1.244 175.676 176.870 0.083 0.000 0.968 218 L CA -0.583 54.285 54.840 0.047 0.000 0.944 218 L CB 1.777 43.821 42.059 -0.024 0.000 1.494 218 L HN -0.033 nan 8.230 nan 0.000 0.419 219 S N 0.734 116.471 115.700 0.062 0.000 2.541 219 S HA 0.424 4.894 4.470 0.000 0.000 0.283 219 S C 0.189 174.876 174.600 0.146 0.000 1.196 219 S CA -0.339 57.912 58.200 0.085 0.000 1.062 219 S CB 0.296 63.525 63.200 0.049 0.000 1.009 219 S HN 0.429 nan 8.310 nan 0.000 0.502 220 F N 3.526 123.516 119.950 0.067 0.000 2.707 220 F HA 0.079 4.606 4.527 0.000 0.000 0.301 220 F C 1.332 177.158 175.800 0.043 0.000 1.314 220 F CA 0.171 58.235 58.000 0.107 0.000 1.443 220 F CB -0.313 38.766 39.000 0.132 0.000 1.124 220 F HN 0.666 nan 8.300 nan 0.000 0.521 221 D N 0.561 121.008 120.400 0.078 0.000 2.228 221 D HA -0.189 4.451 4.640 0.000 0.000 0.203 221 D C 0.758 177.045 176.300 -0.022 0.000 0.988 221 D CA 1.163 55.191 54.000 0.047 0.000 0.864 221 D CB 0.071 40.884 40.800 0.022 0.000 0.928 221 D HN 0.361 nan 8.370 nan 0.000 0.469 222 K N 1.001 121.297 120.400 -0.173 0.000 2.262 222 K HA 0.160 4.480 4.320 0.000 0.000 0.288 222 K C -0.307 176.118 176.600 -0.293 0.000 1.090 222 K CA -0.068 56.077 56.287 -0.237 0.000 0.918 222 K CB 0.946 33.273 32.500 -0.289 0.000 1.139 222 K HN -0.193 nan 8.250 nan 0.000 0.462 223 S N 3.031 118.690 115.700 -0.068 0.000 2.474 223 S HA 0.073 4.543 4.470 0.000 0.000 0.320 223 S C 0.917 175.515 174.600 -0.003 0.000 1.067 223 S CA -0.694 57.533 58.200 0.044 0.000 1.127 223 S CB 0.213 63.482 63.200 0.114 0.000 0.971 223 S HN 0.718 nan 8.310 nan 0.000 0.472 224 N N 3.188 121.875 118.700 -0.022 0.000 2.387 224 N HA -0.216 4.524 4.740 0.000 0.000 0.197 224 N C -0.816 174.691 175.510 -0.004 0.000 1.001 224 N CA 1.590 54.626 53.050 -0.023 0.000 0.906 224 N CB -0.007 38.474 38.487 -0.009 0.000 0.961 224 N HN 0.837 nan 8.380 nan 0.000 0.452 225 D N -3.288 117.119 120.400 0.012 0.000 2.300 225 D HA 0.349 4.989 4.640 0.000 0.000 0.218 225 D C 0.416 176.729 176.300 0.020 0.000 1.326 225 D CA -0.075 53.933 54.000 0.013 0.000 0.942 225 D CB 0.646 41.454 40.800 0.013 0.000 1.495 225 D HN 0.016 nan 8.370 nan 0.000 0.545 226 G N 2.414 111.224 108.800 0.017 0.000 4.526 226 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 226 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 226 G C 0.175 175.092 174.900 0.027 0.000 1.428 226 G CA 0.188 45.300 45.100 0.020 0.000 0.928 226 G HN 0.683 nan 8.290 nan 0.000 0.639 227 E N 1.502 121.725 120.200 0.038 0.000 2.425 227 E HA 0.459 4.809 4.350 0.000 0.000 0.258 227 E C 0.284 176.920 176.600 0.060 0.000 1.151 227 E CA 0.707 57.136 56.400 0.048 0.000 0.958 227 E CB 0.399 30.134 29.700 0.057 0.000 0.968 227 E HN 0.635 nan 8.360 nan 0.000 0.451 228 T N -0.249 114.341 114.554 0.061 0.000 2.912 228 T HA 0.391 4.742 4.350 0.000 0.000 0.326 228 T C -2.502 172.249 174.700 0.085 0.000 1.080 228 T CA -2.152 59.991 62.100 0.072 0.000 1.000 228 T CB 0.778 69.677 68.868 0.053 0.000 1.008 228 T HN 0.089 nan 8.240 nan 0.000 0.473 229 P HA 0.206 nan 4.420 nan 0.000 0.266 229 P C -0.356 176.984 177.300 0.065 0.000 1.193 229 P CA -0.162 63.008 63.100 0.116 0.000 0.770 229 P CB 0.534 32.396 31.700 0.270 0.000 0.836 230 E N 1.137 121.345 120.200 0.014 0.000 2.199 230 E HA 0.434 4.785 4.350 0.000 0.000 0.265 230 E C 0.148 176.727 176.600 -0.034 0.000 0.882 230 E CA -0.619 55.782 56.400 0.001 0.000 0.759 230 E CB 0.633 30.333 29.700 -0.001 0.000 1.148 230 E HN 0.679 nan 8.360 nan 0.000 0.412 231 G N 4.703 113.480 108.800 -0.038 0.000 2.198 231 G HA2 -0.229 3.731 3.960 0.000 0.000 0.257 231 G HA3 -0.229 3.731 3.960 0.000 0.000 0.257 231 G C -0.093 174.726 174.900 -0.135 0.000 1.042 231 G CA 0.364 45.419 45.100 -0.074 0.000 0.791 231 G HN 0.530 nan 8.290 nan 0.000 0.502 232 I N 1.010 121.492 120.570 -0.147 0.000 2.495 232 I HA 0.567 4.737 4.170 0.000 0.000 0.277 232 I C 0.710 176.638 176.117 -0.315 0.000 1.045 232 I CA -0.318 60.812 61.300 -0.283 0.000 1.135 232 I CB 1.430 39.246 38.000 -0.307 0.000 1.241 232 I HN 0.225 nan 8.210 nan 0.000 0.469 233 G N 4.879 113.390 108.800 -0.483 0.000 2.533 233 G HA2 0.796 4.757 3.960 0.000 0.000 0.304 233 G HA3 0.796 4.757 3.960 0.000 0.000 0.304 233 G C -1.420 173.063 174.900 -0.695 0.000 1.263 233 G CA -0.381 44.477 45.100 -0.403 0.000 0.964 233 G HN 0.252 nan 8.290 nan 0.000 0.479 234 F N -0.098 119.770 119.950 -0.137 0.000 2.577 234 F HA 0.797 5.325 4.527 0.000 0.000 0.318 234 F C 0.439 176.167 175.800 -0.119 0.000 1.065 234 F CA -0.676 57.183 58.000 -0.234 0.000 0.929 234 F CB 2.891 41.477 39.000 -0.690 0.000 1.237 234 F HN 0.704 nan 8.300 nan 0.000 0.468 235 A N 2.085 125.067 122.820 0.270 0.000 2.520 235 A HA 0.744 5.064 4.320 0.000 0.000 0.298 235 A C -1.156 176.727 177.584 0.498 0.000 1.051 235 A CA -0.663 51.562 52.037 0.313 0.000 0.690 235 A CB 1.000 20.102 19.000 0.171 0.000 1.281 235 A HN 0.698 nan 8.150 nan 0.000 0.402 236 I N 2.637 123.449 120.570 0.403 0.000 2.471 236 I HA 0.218 4.388 4.170 0.000 0.000 0.286 236 I C -2.090 174.109 176.117 0.137 0.000 1.079 236 I CA -1.659 59.768 61.300 0.212 0.000 1.398 236 I CB 1.156 39.219 38.000 0.105 0.000 1.403 236 I HN 0.364 nan 8.210 nan 0.000 0.530 237 P HA -0.094 nan 4.420 nan 0.000 0.264 237 P C 0.568 177.885 177.300 0.028 0.000 1.183 237 P CA 0.019 63.148 63.100 0.048 0.000 0.763 237 P CB 0.272 31.941 31.700 -0.053 0.000 0.807 238 F N 2.232 122.182 119.950 0.000 0.000 2.120 238 F HA -0.264 4.263 4.527 0.000 0.000 0.300 238 F C 1.750 177.539 175.800 -0.019 0.000 1.095 238 F CA 1.375 59.370 58.000 -0.008 0.000 1.249 238 F CB -1.269 37.724 39.000 -0.011 0.000 0.995 238 F HN 0.172 nan 8.300 nan 0.000 0.480 239 Q N 1.158 120.427 119.800 -0.886 0.000 2.096 239 Q HA -0.149 4.192 4.340 0.000 0.000 0.204 239 Q C 2.565 178.409 176.000 -0.259 0.000 0.982 239 Q CA 1.560 57.004 55.803 -0.600 0.000 0.850 239 Q CB -0.810 27.522 28.738 -0.677 0.000 0.901 239 Q HN 0.603 nan 8.270 nan 0.000 0.422 240 L N 0.058 121.153 121.223 -0.215 0.000 2.044 240 L HA -0.120 4.220 4.340 0.000 0.000 0.205 240 L C 2.197 179.013 176.870 -0.089 0.000 1.075 240 L CA 1.316 56.072 54.840 -0.140 0.000 0.747 240 L CB -0.564 41.411 42.059 -0.140 0.000 0.903 240 L HN 0.143 nan 8.230 nan 0.000 0.435 241 A N -0.593 122.196 122.820 -0.051 0.000 1.873 241 A HA -0.273 4.047 4.320 0.000 0.000 0.218 241 A C 2.234 179.812 177.584 -0.010 0.000 1.193 241 A CA 2.647 54.679 52.037 -0.007 0.000 0.629 241 A CB -1.169 17.861 19.000 0.049 0.000 0.826 241 A HN 0.465 nan 8.150 nan 0.000 0.447 242 T N -0.426 114.128 114.554 -0.001 0.000 2.746 242 T HA -0.130 4.220 4.350 0.000 0.000 0.267 242 T C 1.951 176.628 174.700 -0.038 0.000 1.039 242 T CA 1.767 63.866 62.100 -0.003 0.000 1.142 242 T CB -0.214 68.674 68.868 0.034 0.000 0.866 242 T HN 0.551 nan 8.240 nan 0.000 0.444 243 K N 0.461 120.826 120.400 -0.058 0.000 2.057 243 K HA -0.024 4.296 4.320 0.000 0.000 0.207 243 K C 2.181 178.745 176.600 -0.060 0.000 1.049 243 K CA 0.970 57.220 56.287 -0.063 0.000 0.931 243 K CB -0.196 32.260 32.500 -0.075 0.000 0.714 243 K HN 0.252 nan 8.250 nan 0.000 0.440 244 I N 1.510 122.045 120.570 -0.058 0.000 2.179 244 I HA -0.288 3.882 4.170 0.000 0.000 0.242 244 I C 2.489 178.575 176.117 -0.053 0.000 1.088 244 I CA 1.413 62.682 61.300 -0.052 0.000 1.357 244 I CB -0.871 37.101 38.000 -0.047 0.000 1.051 244 I HN 0.320 nan 8.210 nan 0.000 0.409 245 M N 0.768 120.336 119.600 -0.054 0.000 2.065 245 M HA -0.264 4.216 4.480 0.000 0.000 0.259 245 M C 1.772 177.999 176.300 -0.120 0.000 1.069 245 M CA 2.061 57.315 55.300 -0.075 0.000 1.110 245 M CB -0.299 32.263 32.600 -0.064 0.000 1.328 245 M HN 0.135 nan 8.290 nan 0.000 0.405 246 D N 0.501 120.836 120.400 -0.110 0.000 2.182 246 D HA -0.157 4.483 4.640 0.000 0.000 0.201 246 D C 1.873 178.110 176.300 -0.104 0.000 0.986 246 D CA 1.358 55.283 54.000 -0.125 0.000 0.847 246 D CB -0.286 40.461 40.800 -0.089 0.000 0.942 246 D HN 0.501 nan 8.370 nan 0.000 0.467 247 K N 0.130 120.484 120.400 -0.077 0.000 2.103 247 K HA 0.026 4.346 4.320 0.000 0.000 0.204 247 K C 2.293 178.860 176.600 -0.055 0.000 1.052 247 K CA 0.393 56.646 56.287 -0.057 0.000 0.945 247 K CB 0.041 32.515 32.500 -0.044 0.000 0.722 247 K HN 0.134 nan 8.250 nan 0.000 0.443 248 L N 0.615 121.801 121.223 -0.063 0.000 2.109 248 L HA -0.114 4.226 4.340 0.000 0.000 0.207 248 L C 2.251 179.081 176.870 -0.067 0.000 1.086 248 L CA 0.939 55.749 54.840 -0.050 0.000 0.760 248 L CB -0.284 41.751 42.059 -0.040 0.000 0.910 248 L HN 0.156 nan 8.230 nan 0.000 0.437 249 I N -0.471 120.017 120.570 -0.136 0.000 2.286 249 I HA -0.261 3.909 4.170 0.000 0.000 0.245 249 I C 2.837 178.894 176.117 -0.099 0.000 1.104 249 I CA 1.075 62.260 61.300 -0.191 0.000 1.397 249 I CB -0.190 37.535 38.000 -0.457 0.000 1.072 249 I HN 0.219 nan 8.210 nan 0.000 0.417 250 R N 0.911 121.360 120.500 -0.086 0.000 2.055 250 R HA -0.133 4.207 4.340 0.000 0.000 0.228 250 R C 1.500 177.785 176.300 -0.025 0.000 1.143 250 R CA 1.892 57.963 56.100 -0.049 0.000 0.945 250 R CB 0.006 30.277 30.300 -0.048 0.000 0.841 250 R HN 0.263 nan 8.270 nan 0.000 0.429 251 D N -1.629 118.757 120.400 -0.023 0.000 2.366 251 D HA 0.123 4.763 4.640 0.000 0.000 0.205 251 D C 0.971 177.268 176.300 -0.004 0.000 1.022 251 D CA 0.985 54.978 54.000 -0.010 0.000 0.868 251 D CB 0.782 41.577 40.800 -0.008 0.000 0.953 251 D HN 0.565 nan 8.370 nan 0.000 0.514 252 G N 2.003 110.798 108.800 -0.007 0.000 2.159 252 G HA2 -0.297 3.664 3.960 0.000 0.000 0.256 252 G HA3 -0.297 3.664 3.960 0.000 0.000 0.256 252 G C 0.278 175.180 174.900 0.003 0.000 0.977 252 G CA 0.397 45.499 45.100 0.003 0.000 0.652 252 G HN 0.547 nan 8.290 nan 0.000 0.531 253 R N -2.430 118.070 120.500 -0.001 0.000 2.824 253 R HA 0.510 4.850 4.340 0.000 0.000 0.267 253 R C -1.370 174.932 176.300 0.004 0.000 1.035 253 R CA -0.538 55.565 56.100 0.005 0.000 0.887 253 R CB 1.068 31.373 30.300 0.009 0.000 1.262 253 R HN 0.854 nan 8.270 nan 0.000 0.487 254 V N 4.225 124.145 119.914 0.009 0.000 2.372 254 V HA 0.348 4.469 4.120 0.000 0.000 0.261 254 V C 0.075 176.185 176.094 0.026 0.000 1.055 254 V CA -0.507 61.797 62.300 0.006 0.000 0.930 254 V CB 0.212 32.032 31.823 -0.003 0.000 1.031 254 V HN 0.625 nan 8.190 nan 0.000 0.479 255 I N 8.528 129.111 120.570 0.021 0.000 2.436 255 I HA 0.360 4.530 4.170 0.000 0.000 0.289 255 I C 0.749 176.890 176.117 0.041 0.000 1.083 255 I CA 0.206 61.529 61.300 0.038 0.000 1.372 255 I CB 0.219 38.234 38.000 0.026 0.000 1.408 255 I HN 0.540 nan 8.210 nan 0.000 0.516 256 R N 3.956 124.503 120.500 0.078 0.000 2.787 256 R HA 0.579 4.919 4.340 0.000 0.000 0.271 256 R C 0.046 176.410 176.300 0.106 0.000 0.993 256 R CA -0.928 55.206 56.100 0.056 0.000 0.993 256 R CB 1.817 32.113 30.300 -0.007 0.000 1.155 256 R HN 0.729 nan 8.270 nan 0.000 0.486 257 G N 1.293 110.134 108.800 0.068 0.000 2.327 257 G HA2 0.206 4.166 3.960 0.000 0.000 0.302 257 G HA3 0.206 4.166 3.960 0.000 0.000 0.302 257 G C -1.389 173.609 174.900 0.163 0.000 1.113 257 G CA -0.045 45.112 45.100 0.096 0.000 0.921 257 G HN 0.479 nan 8.290 nan 0.000 0.425 258 Y N 4.569 124.918 120.300 0.082 0.000 2.369 258 Y HA 0.436 4.986 4.550 0.000 0.000 0.337 258 Y C 0.913 176.848 175.900 0.059 0.000 0.961 258 Y CA -1.476 56.690 58.100 0.111 0.000 1.186 258 Y CB 0.835 39.410 38.460 0.192 0.000 1.139 258 Y HN 0.424 nan 8.280 nan 0.000 0.494 259 I N 3.770 124.155 120.570 -0.307 0.000 2.162 259 I HA -0.028 4.142 4.170 0.000 0.000 0.238 259 I C 1.443 177.183 176.117 -0.627 0.000 1.076 259 I CA 1.755 62.849 61.300 -0.344 0.000 1.353 259 I CB -0.087 37.800 38.000 -0.189 0.000 1.063 259 I HN 0.966 nan 8.210 nan 0.000 0.408 260 G N 1.099 109.353 108.800 -0.910 0.000 2.332 260 G HA2 0.023 3.983 3.960 0.000 0.000 0.216 260 G HA3 0.023 3.983 3.960 0.000 0.000 0.216 260 G C -0.064 174.685 174.900 -0.252 0.000 1.041 260 G CA -0.085 44.550 45.100 -0.775 0.000 0.836 260 G HN 0.181 nan 8.290 nan 0.000 0.530 261 I N -2.266 118.224 120.570 -0.133 0.000 3.264 261 I HA 1.002 5.172 4.170 0.000 0.000 0.315 261 I C 0.354 176.526 176.117 0.091 0.000 1.154 261 I CA -0.848 60.455 61.300 0.005 0.000 0.962 261 I CB 1.267 39.253 38.000 -0.023 0.000 1.265 261 I HN 0.389 nan 8.210 nan 0.000 0.463 262 G N -0.566 108.278 108.800 0.073 0.000 3.243 262 G HA2 0.839 4.799 3.960 0.000 0.000 0.248 262 G HA3 0.839 4.799 3.960 0.000 0.000 0.248 262 G C -0.299 174.628 174.900 0.045 0.000 1.267 262 G CA -0.463 44.685 45.100 0.080 0.000 0.906 262 G HN 1.854 nan 8.290 nan 0.000 0.592 283 V N 2.130 122.041 119.914 -0.004 0.000 2.960 283 V HA 0.720 4.840 4.120 0.000 0.000 0.315 283 V C -0.454 175.639 176.094 -0.003 0.000 1.087 283 V CA -0.785 61.513 62.300 -0.004 0.000 0.982 283 V CB 2.616 34.438 31.823 -0.002 0.000 1.039 283 V HN 0.284 nan 8.190 nan 0.000 0.437 284 V N 2.657 122.569 119.914 -0.003 0.000 2.547 284 V HA 0.752 4.872 4.120 0.000 0.000 0.299 284 V C -0.658 175.437 176.094 0.002 0.000 1.040 284 V CA -0.529 61.770 62.300 -0.001 0.000 0.913 284 V CB 1.594 33.414 31.823 -0.006 0.000 0.992 284 V HN 1.222 nan 8.190 nan 0.000 0.449 285 N N 1.472 120.176 118.700 0.007 0.000 4.937 285 N HA 0.176 4.916 4.740 0.000 0.000 0.165 285 N C -1.637 173.882 175.510 0.014 0.000 1.017 285 N CA -0.624 52.431 53.050 0.008 0.000 1.167 285 N CB 0.990 39.480 38.487 0.006 0.000 1.558 285 N HN 0.446 nan 8.380 nan 0.000 0.908 286 E N 1.306 121.516 120.200 0.016 0.000 2.183 286 E HA 0.277 4.627 4.350 0.000 0.000 0.271 286 E C 0.869 177.480 176.600 0.017 0.000 0.919 286 E CA -0.738 55.675 56.400 0.021 0.000 0.781 286 E CB 2.155 31.873 29.700 0.029 0.000 1.140 286 E HN 0.569 nan 8.360 nan 0.000 0.402 287 V N 0.517 120.441 119.914 0.016 0.000 2.970 287 V HA 0.011 4.131 4.120 0.000 0.000 0.260 287 V C 0.652 176.754 176.094 0.013 0.000 1.100 287 V CA 0.828 63.136 62.300 0.013 0.000 1.122 287 V CB -0.582 31.248 31.823 0.012 0.000 0.721 287 V HN 0.443 nan 8.190 nan 0.000 0.483 288 S N -1.726 113.984 115.700 0.017 0.000 2.549 288 S HA 0.719 5.189 4.470 0.000 0.000 0.280 288 S C -2.990 171.624 174.600 0.022 0.000 1.109 288 S CA -1.607 56.603 58.200 0.017 0.000 0.905 288 S CB 1.382 64.591 63.200 0.016 0.000 1.081 288 S HN 0.134 nan 8.310 nan 0.000 0.477 289 P HA -0.105 nan 4.420 nan 0.000 0.270 289 P C -0.541 176.780 177.300 0.035 0.000 1.149 289 P CA 0.835 63.949 63.100 0.023 0.000 0.752 289 P CB 0.230 31.942 31.700 0.020 0.000 0.751 290 D N 0.748 121.168 120.400 0.033 0.000 2.387 290 D HA 0.312 4.952 4.640 0.000 0.000 0.251 290 D C 0.894 177.231 176.300 0.060 0.000 1.141 290 D CA -0.033 53.993 54.000 0.044 0.000 0.987 290 D CB 0.834 41.648 40.800 0.022 0.000 1.116 290 D HN 0.358 nan 8.370 nan 0.000 0.491 291 G N -0.003 108.847 108.800 0.084 0.000 2.562 291 G HA2 0.314 4.274 3.960 0.000 0.000 0.275 291 G HA3 0.314 4.274 3.960 0.000 0.000 0.275 291 G C -1.748 173.182 174.900 0.049 0.000 1.196 291 G CA -0.738 44.435 45.100 0.122 0.000 0.908 291 G HN 0.229 nan 8.290 nan 0.000 0.524 292 P HA -0.008 nan 4.420 nan 0.000 0.213 292 P C 2.070 179.363 177.300 -0.012 0.000 1.170 292 P CA 1.801 64.917 63.100 0.027 0.000 0.889 292 P CB 0.069 31.797 31.700 0.047 0.000 0.782 293 A N -0.212 122.588 122.820 -0.033 0.000 2.309 293 A HA -0.038 4.282 4.320 0.000 0.000 0.210 293 A C 1.820 179.343 177.584 -0.101 0.000 1.216 293 A CA 1.458 53.449 52.037 -0.077 0.000 0.731 293 A CB -1.523 17.404 19.000 -0.123 0.000 0.762 293 A HN 0.224 nan 8.150 nan 0.000 0.497 294 A N 0.275 123.043 122.820 -0.087 0.000 2.415 294 A HA 0.217 4.537 4.320 0.000 0.000 0.248 294 A C 0.788 178.345 177.584 -0.044 0.000 1.299 294 A CA 0.365 52.356 52.037 -0.075 0.000 0.899 294 A CB -0.630 18.329 19.000 -0.069 0.000 0.997 294 A HN 0.674 nan 8.150 nan 0.000 0.506 295 N N -1.150 117.529 118.700 -0.035 0.000 2.380 295 N HA 0.460 5.200 4.740 0.000 0.000 0.255 295 N C 0.581 176.078 175.510 -0.021 0.000 1.158 295 N CA 0.434 53.471 53.050 -0.022 0.000 0.878 295 N CB 0.416 38.895 38.487 -0.014 0.000 1.138 295 N HN 0.115 nan 8.380 nan 0.000 0.509 296 A N 0.048 122.852 122.820 -0.028 0.000 1.922 296 A HA 0.618 4.939 4.320 0.000 0.000 0.216 296 A C 1.269 178.841 177.584 -0.020 0.000 1.370 296 A CA 0.685 52.708 52.037 -0.024 0.000 0.627 296 A CB -0.522 18.460 19.000 -0.030 0.000 1.060 296 A HN 0.385 nan 8.150 nan 0.000 0.487 297 G N 0.266 109.052 108.800 -0.023 0.000 4.613 297 G HA2 0.510 4.470 3.960 0.000 0.000 0.232 297 G HA3 0.510 4.470 3.960 0.000 0.000 0.232 297 G C -0.467 174.420 174.900 -0.020 0.000 0.947 297 G CA 0.289 45.377 45.100 -0.019 0.000 0.715 297 G HN 0.873 nan 8.290 nan 0.000 0.518 298 I N -4.091 116.466 120.570 -0.022 0.000 2.994 298 I HA 0.596 4.766 4.170 0.000 0.000 0.306 298 I C -0.098 176.008 176.117 -0.018 0.000 1.195 298 I CA -1.329 59.958 61.300 -0.022 0.000 1.001 298 I CB 1.664 39.647 38.000 -0.028 0.000 1.244 298 I HN -0.106 nan 8.210 nan 0.000 0.437 299 Q N 1.621 121.412 119.800 -0.015 0.000 2.750 299 Q HA 0.130 4.470 4.340 0.000 0.000 0.447 299 Q C 0.879 176.872 176.000 -0.012 0.000 1.111 299 Q CA 0.718 56.514 55.803 -0.012 0.000 0.546 299 Q CB 0.311 29.043 28.738 -0.010 0.000 4.874 299 Q HN 0.703 nan 8.270 nan 0.000 0.322 300 V N -1.034 118.875 119.914 -0.009 0.000 3.671 300 V HA 0.179 4.299 4.120 0.000 0.000 0.202 300 V C -0.557 175.533 176.094 -0.006 0.000 1.188 300 V CA 0.200 62.495 62.300 -0.007 0.000 1.325 300 V CB 0.668 32.488 31.823 -0.004 0.000 1.470 300 V HN 0.617 nan 8.190 nan 0.000 0.520 301 N N 2.622 121.320 118.700 -0.004 0.000 2.898 301 N HA 0.352 5.092 4.740 0.000 0.000 0.245 301 N C -1.710 173.798 175.510 -0.004 0.000 1.185 301 N CA -0.218 52.831 53.050 -0.003 0.000 0.879 301 N CB 0.401 38.887 38.487 -0.000 0.000 1.157 301 N HN 0.715 nan 8.380 nan 0.000 0.503 302 D N 0.624 121.020 120.400 -0.006 0.000 2.652 302 D HA 0.244 4.884 4.640 0.000 0.000 0.285 302 D C 0.424 176.720 176.300 -0.007 0.000 1.173 302 D CA -0.669 53.327 54.000 -0.006 0.000 0.981 302 D CB 0.992 41.788 40.800 -0.007 0.000 1.440 302 D HN 0.135 nan 8.370 nan 0.000 0.485 303 L N -1.260 119.959 121.223 -0.007 0.000 2.718 303 L HA 0.741 5.081 4.340 0.000 0.000 0.152 303 L C 0.399 177.262 176.870 -0.011 0.000 1.375 303 L CA -0.709 54.126 54.840 -0.008 0.000 2.008 303 L CB 0.180 42.235 42.059 -0.007 0.000 2.549 303 L HN 0.637 nan 8.230 nan 0.000 0.557 304 I N -1.748 118.816 120.570 -0.011 0.000 2.214 304 I HA 0.094 4.264 4.170 0.000 0.000 0.316 304 I C -0.723 175.387 176.117 -0.012 0.000 2.419 304 I CA -0.566 60.726 61.300 -0.013 0.000 0.936 304 I CB 1.273 39.263 38.000 -0.016 0.000 1.835 304 I HN 0.804 nan 8.210 nan 0.000 0.655 305 I N 1.616 122.179 120.570 -0.012 0.000 4.398 305 I HA 0.318 4.488 4.170 0.000 0.000 0.240 305 I C 0.716 176.825 176.117 -0.013 0.000 1.053 305 I CA 0.704 61.997 61.300 -0.011 0.000 1.750 305 I CB -0.926 37.069 38.000 -0.010 0.000 1.561 305 I HN 0.608 nan 8.210 nan 0.000 0.454 306 S N 2.676 118.369 115.700 -0.012 0.000 2.439 306 S HA 0.620 5.090 4.470 0.000 0.000 0.282 306 S C -0.250 174.341 174.600 -0.015 0.000 1.170 306 S CA -0.464 57.729 58.200 -0.013 0.000 1.054 306 S CB 0.740 63.933 63.200 -0.011 0.000 0.956 306 S HN 0.268 nan 8.310 nan 0.000 0.490 307 V N 3.210 123.115 119.914 -0.016 0.000 2.340 307 V HA 0.427 4.547 4.120 0.000 0.000 0.277 307 V C -0.096 175.987 176.094 -0.017 0.000 1.017 307 V CA -0.431 61.858 62.300 -0.018 0.000 0.820 307 V CB 0.106 31.916 31.823 -0.021 0.000 1.028 307 V HN 1.115 nan 8.190 nan 0.000 0.436 308 D N 3.870 124.260 120.400 -0.016 0.000 2.865 308 D HA -0.175 4.465 4.640 0.000 0.000 0.231 308 D C 0.201 176.493 176.300 -0.013 0.000 1.069 308 D CA 0.684 54.676 54.000 -0.014 0.000 0.761 308 D CB -1.094 39.697 40.800 -0.015 0.000 1.081 308 D HN 0.743 nan 8.370 nan 0.000 0.440 309 N N -0.192 118.500 118.700 -0.012 0.000 2.608 309 N HA -0.218 4.522 4.740 0.000 0.000 0.273 309 N C -0.634 174.869 175.510 -0.011 0.000 1.133 309 N CA 1.640 54.684 53.050 -0.011 0.000 0.726 309 N CB -0.487 37.994 38.487 -0.010 0.000 0.890 309 N HN 0.622 nan 8.380 nan 0.000 0.548 310 K N -0.075 120.318 120.400 -0.012 0.000 2.653 310 K HA 0.288 4.608 4.320 0.000 0.000 0.274 310 K C -2.677 173.915 176.600 -0.012 0.000 0.974 310 K CA -0.979 55.300 56.287 -0.012 0.000 0.868 310 K CB 1.617 34.109 32.500 -0.014 0.000 1.408 310 K HN -0.119 nan 8.250 nan 0.000 0.397 311 P HA 0.156 nan 4.420 nan 0.000 0.269 311 P C -0.559 176.734 177.300 -0.012 0.000 1.215 311 P CA -0.300 62.794 63.100 -0.011 0.000 0.780 311 P CB 0.802 32.496 31.700 -0.010 0.000 0.898 319 M N 3.108 122.687 119.600 -0.034 0.000 2.255 319 M HA -0.086 4.395 4.480 0.000 0.000 0.260 319 M C 0.889 177.156 176.300 -0.055 0.000 1.069 319 M CA 2.061 57.335 55.300 -0.042 0.000 1.089 319 M CB -0.804 31.769 32.600 -0.044 0.000 1.269 319 M HN 0.044 nan 8.290 nan 0.000 0.434 320 D N -0.485 119.878 120.400 -0.061 0.000 2.358 320 D HA -0.068 4.572 4.640 0.000 0.000 0.241 320 D C 1.590 177.856 176.300 -0.058 0.000 1.094 320 D CA 0.435 54.392 54.000 -0.071 0.000 0.907 320 D CB 0.009 40.763 40.800 -0.077 0.000 0.893 320 D HN 0.530 nan 8.370 nan 0.000 0.528 321 Q N -0.425 119.348 119.800 -0.046 0.000 2.226 321 Q HA 0.009 4.349 4.340 0.000 0.000 0.199 321 Q C 2.371 178.351 176.000 -0.033 0.000 0.945 321 Q CA 0.252 56.033 55.803 -0.038 0.000 0.861 321 Q CB -0.124 28.595 28.738 -0.032 0.000 0.953 321 Q HN 0.051 nan 8.270 nan 0.000 0.490 322 V N 0.901 120.796 119.914 -0.033 0.000 2.287 322 V HA -0.300 3.820 4.120 0.000 0.000 0.248 322 V C 2.145 178.228 176.094 -0.018 0.000 1.053 322 V CA 2.002 64.287 62.300 -0.025 0.000 1.027 322 V CB -1.127 30.682 31.823 -0.023 0.000 0.646 322 V HN 0.420 nan 8.190 nan 0.000 0.447 323 A N -0.397 122.402 122.820 -0.034 0.000 1.972 323 A HA -0.235 4.085 4.320 0.000 0.000 0.219 323 A C 2.134 179.703 177.584 -0.026 0.000 1.169 323 A CA 1.908 53.923 52.037 -0.037 0.000 0.635 323 A CB -0.469 18.473 19.000 -0.096 0.000 0.810 323 A HN 0.537 nan 8.150 nan 0.000 0.446 324 E N -0.287 119.893 120.200 -0.033 0.000 2.418 324 E HA 0.050 4.400 4.350 0.000 0.000 0.197 324 E C 0.170 176.759 176.600 -0.017 0.000 1.026 324 E CA 0.104 56.487 56.400 -0.029 0.000 0.862 324 E CB -0.284 29.395 29.700 -0.036 0.000 0.799 324 E HN 0.632 nan 8.360 nan 0.000 0.518 325 I N 2.191 122.754 120.570 -0.011 0.000 2.352 325 I HA 0.119 4.289 4.170 0.000 0.000 0.290 325 I C 0.692 176.811 176.117 0.003 0.000 1.036 325 I CA -0.619 60.677 61.300 -0.006 0.000 1.336 325 I CB 0.792 38.787 38.000 -0.008 0.000 1.407 325 I HN -0.013 nan 8.210 nan 0.000 0.497 326 R N 8.048 128.549 120.500 0.002 0.000 2.566 326 R HA 0.051 4.391 4.340 0.000 0.000 0.273 326 R C -2.405 173.903 176.300 0.015 0.000 0.981 326 R CA -0.712 55.393 56.100 0.009 0.000 1.091 326 R CB 0.271 30.573 30.300 0.004 0.000 0.924 326 R HN 0.255 nan 8.270 nan 0.000 0.411 327 P HA 0.132 nan 4.420 nan 0.000 0.276 327 P C -0.004 177.308 177.300 0.019 0.000 1.230 327 P CA 0.686 63.804 63.100 0.030 0.000 0.776 327 P CB 1.346 33.073 31.700 0.045 0.000 0.888 328 G N 1.503 110.311 108.800 0.015 0.000 2.238 328 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 328 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 328 G C 0.190 175.092 174.900 0.003 0.000 0.996 328 G CA -0.323 44.783 45.100 0.009 0.000 0.632 328 G HN 0.532 nan 8.290 nan 0.000 0.503 329 S N 0.773 116.474 115.700 0.002 0.000 2.499 329 S HA 0.530 5.000 4.470 0.000 0.000 0.275 329 S C 0.561 175.157 174.600 -0.006 0.000 1.257 329 S CA -0.324 57.875 58.200 -0.002 0.000 1.050 329 S CB 2.060 65.258 63.200 -0.003 0.000 0.937 329 S HN 0.676 nan 8.310 nan 0.000 0.490 330 V N 5.347 125.257 119.914 -0.007 0.000 2.470 330 V HA 0.259 4.379 4.120 0.000 0.000 0.276 330 V C 0.218 176.305 176.094 -0.011 0.000 1.040 330 V CA -0.101 62.193 62.300 -0.010 0.000 1.008 330 V CB 0.218 32.035 31.823 -0.009 0.000 0.990 330 V HN 0.774 nan 8.190 nan 0.000 0.477 331 I N 7.590 128.151 120.570 -0.015 0.000 2.530 331 I HA 0.569 4.739 4.170 0.000 0.000 0.297 331 I C -2.333 173.774 176.117 -0.017 0.000 1.011 331 I CA -2.664 58.626 61.300 -0.016 0.000 1.107 331 I CB 3.079 41.068 38.000 -0.018 0.000 1.285 331 I HN 0.450 nan 8.210 nan 0.000 0.436 332 P HA 0.146 nan 4.420 nan 0.000 0.286 332 P C -0.880 176.410 177.300 -0.017 0.000 1.321 332 P CA -0.111 62.980 63.100 -0.015 0.000 0.790 332 P CB 1.084 32.776 31.700 -0.012 0.000 0.897 333 V N 2.526 122.429 119.914 -0.018 0.000 2.483 333 V HA 0.572 4.693 4.120 0.000 0.000 0.295 333 V C -0.279 175.805 176.094 -0.017 0.000 1.035 333 V CA -0.888 61.401 62.300 -0.020 0.000 0.896 333 V CB 2.014 33.822 31.823 -0.024 0.000 0.986 333 V HN 0.179 nan 8.190 nan 0.000 0.447 334 V N 4.891 124.796 119.914 -0.015 0.000 2.378 334 V HA 0.665 4.785 4.120 0.000 0.000 0.288 334 V C 0.372 176.458 176.094 -0.013 0.000 1.016 334 V CA -0.231 62.061 62.300 -0.013 0.000 0.840 334 V CB 0.891 32.708 31.823 -0.011 0.000 0.994 334 V HN 1.165 nan 8.190 nan 0.000 0.431 345 Q N 2.035 121.826 119.800 -0.015 0.000 2.284 345 Q HA 0.748 5.088 4.340 0.000 0.000 0.269 345 Q C -1.343 174.645 176.000 -0.020 0.000 1.026 345 Q CA -0.706 55.087 55.803 -0.016 0.000 0.831 345 Q CB 3.913 32.643 28.738 -0.013 0.000 1.322 345 Q HN 0.225 nan 8.270 nan 0.000 0.419 346 V N 0.797 120.697 119.914 -0.023 0.000 2.876 346 V HA 0.593 4.713 4.120 0.000 0.000 0.312 346 V C -0.215 175.863 176.094 -0.026 0.000 1.085 346 V CA -0.871 61.411 62.300 -0.029 0.000 0.945 346 V CB 2.187 33.985 31.823 -0.041 0.000 1.017 346 V HN 0.906 nan 8.190 nan 0.000 0.428 347 T N 1.030 115.568 114.554 -0.026 0.000 2.758 347 T HA 0.757 5.107 4.350 0.000 0.000 0.285 347 T C -0.556 174.132 174.700 -0.021 0.000 0.981 347 T CA -0.450 61.639 62.100 -0.018 0.000 0.965 347 T CB 0.849 69.711 68.868 -0.010 0.000 0.927 347 T HN 0.249 nan 8.240 nan 0.000 0.448 348 I N 2.859 123.422 120.570 -0.011 0.000 2.529 348 I HA 0.251 4.421 4.170 0.000 0.000 0.284 348 I C 0.776 176.910 176.117 0.029 0.000 1.082 348 I CA 0.173 61.472 61.300 -0.001 0.000 1.406 348 I CB 0.686 38.690 38.000 0.007 0.000 1.405 348 I HN 0.633 nan 8.210 nan 0.000 0.548 349 Q N 3.488 123.326 119.800 0.063 0.000 2.297 349 Q HA 0.347 4.687 4.340 0.000 0.000 0.268 349 Q C -0.538 175.563 176.000 0.168 0.000 1.045 349 Q CA -0.986 54.884 55.803 0.113 0.000 0.861 349 Q CB 1.996 30.828 28.738 0.156 0.000 1.344 349 Q HN 0.557 nan 8.270 nan 0.000 0.452 350 E N 1.454 121.733 120.200 0.133 0.000 2.324 350 E HA -0.056 4.294 4.350 0.000 0.000 0.271 350 E C -1.077 175.628 176.600 0.174 0.000 1.028 350 E CA -0.224 56.256 56.400 0.134 0.000 0.890 350 E CB 0.436 30.180 29.700 0.073 0.000 1.004 350 E HN 0.457 nan 8.360 nan 0.000 0.431 351 Y N 7.751 128.092 120.300 0.068 0.000 2.887 351 Y HA -0.062 4.488 4.550 0.000 0.000 0.350 351 Y C -1.960 173.857 175.900 -0.138 0.000 1.294 351 Y CA -1.464 56.622 58.100 -0.024 0.000 1.622 351 Y CB 0.065 38.516 38.460 -0.015 0.000 1.201 351 Y HN 0.480 nan 8.280 nan 0.000 0.546 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 62.754 63.100 -0.577 0.000 0.800 352 P CB 0.000 31.384 31.700 -0.527 0.000 0.726