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 2bwr_1_B DATA FIRST_RESID 1 DATA SEQUENCE SVVVISQALP VPTRIPGVAD LVGFGNGGVY IIRNSLLIQV VKVINNFGYD DATA SEQUENCE AGGWRVEKHV RLLADTTGDN QSDVVGFGEN GVWISTNNGN NTFVDPPKMV DATA SEQUENCE LANFAYAAGG WRVEKHIRFM ADLRKTGRAD IVGFGDGGIY ISRNNGGGQF DATA SEQUENCE APAQLALNNF GYAQGWRLDR HLRFLADVTG DGLLDVVGFG ENQVYIARNS DATA SEQUENCE GNGTFQPAQA VVNNFCIGAG GWTISAHPRV VADLTGDRKA DILGFGVAGV DATA SEQUENCE YTSLNNGNGT FGAVNLVLKD FGVNSGWRVE KHVRCVSSLT NKKVGDIIGF DATA SEQUENCE GDAGVYVALN NGNGTFGPVK RVIDNFGYNQ GWRVDKHPRF VVDLTGDGCA DATA SEQUENCE DIVGFGENSV WACMNKGDGT FGPIMKLIDD MTVSKGWTLQ KTVRYAANLY DATA SEQUENCE L 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.610 174.600 0.017 0.000 1.055 1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 1 S CB 0.000 63.212 63.200 0.019 0.000 0.593 2 V N 4.491 124.414 119.914 0.015 0.000 3.649 2 V HA 0.364 4.479 4.120 -0.007 0.000 0.275 2 V C 0.304 176.409 176.094 0.019 0.000 1.281 2 V CA 0.651 62.961 62.300 0.017 0.000 1.143 2 V CB 0.137 31.969 31.823 0.015 0.000 0.892 2 V HN 0.689 nan 8.190 nan 0.000 0.441 3 V N 1.757 121.681 119.914 0.016 0.000 2.529 3 V HA 0.149 4.265 4.120 -0.007 0.000 0.292 3 V C 0.110 176.214 176.094 0.018 0.000 1.028 3 V CA 0.414 62.721 62.300 0.011 0.000 1.074 3 V CB 0.922 32.748 31.823 0.006 0.000 0.958 3 V HN 0.168 nan 8.190 nan 0.000 0.481 4 V N 6.946 126.869 119.914 0.016 0.000 2.588 4 V HA 0.521 4.637 4.120 -0.007 0.000 0.304 4 V C -0.263 175.828 176.094 -0.005 0.000 1.042 4 V CA -0.485 61.835 62.300 0.033 0.000 0.877 4 V CB 2.005 33.865 31.823 0.061 0.000 0.996 4 V HN 0.663 nan 8.190 nan 0.000 0.425 5 I N 4.394 124.929 120.570 -0.058 0.000 2.389 5 I HA 0.576 4.742 4.170 -0.007 0.000 0.288 5 I C 0.192 176.149 176.117 -0.266 0.000 0.999 5 I CA -0.032 61.098 61.300 -0.283 0.000 1.129 5 I CB 1.960 39.630 38.000 -0.549 0.000 1.288 5 I HN 0.756 nan 8.210 nan 0.000 0.444 6 S N 3.789 119.367 115.700 -0.203 0.000 2.677 6 S HA 0.407 4.873 4.470 -0.007 0.000 0.304 6 S C 0.423 174.997 174.600 -0.043 0.000 1.108 6 S CA -0.737 57.373 58.200 -0.149 0.000 0.944 6 S CB 2.078 65.319 63.200 0.069 0.000 1.127 6 S HN 0.644 nan 8.310 nan 0.000 0.511 7 Q N 0.444 120.217 119.800 -0.045 0.000 2.084 7 Q HA -0.066 4.270 4.340 -0.007 0.000 0.202 7 Q C 2.352 178.426 176.000 0.123 0.000 0.978 7 Q CA 1.741 57.614 55.803 0.117 0.000 0.844 7 Q CB -0.536 28.183 28.738 -0.032 0.000 0.898 7 Q HN 0.895 nan 8.270 nan 0.000 0.426 8 A N 0.259 123.124 122.820 0.075 0.000 1.968 8 A HA -0.008 4.308 4.320 -0.007 0.000 0.217 8 A C 1.064 178.762 177.584 0.190 0.000 1.169 8 A CA 0.797 52.914 52.037 0.133 0.000 0.638 8 A CB 0.179 19.256 19.000 0.130 0.000 0.812 8 A HN 0.267 nan 8.150 nan 0.000 0.446 9 L N 0.216 121.531 121.223 0.154 0.000 2.488 9 L HA 0.264 4.599 4.340 -0.007 0.000 0.250 9 L C -2.016 174.879 176.870 0.041 0.000 1.280 9 L CA -1.236 53.691 54.840 0.146 0.000 0.929 9 L CB 2.069 44.213 42.059 0.142 0.000 1.200 9 L HN 0.126 nan 8.230 nan 0.000 0.495 10 P HA -0.020 nan 4.420 nan 0.000 0.236 10 P C 0.409 177.623 177.300 -0.143 0.000 1.177 10 P CA 0.562 63.631 63.100 -0.051 0.000 0.773 10 P CB 0.663 32.484 31.700 0.202 0.000 0.878 11 V N 3.762 123.573 119.914 -0.172 0.000 2.293 11 V HA 0.263 4.378 4.120 -0.007 0.000 0.275 11 V C -2.102 173.905 176.094 -0.146 0.000 1.021 11 V CA -1.867 60.284 62.300 -0.249 0.000 0.815 11 V CB 0.918 32.419 31.823 -0.537 0.000 1.025 11 V HN 0.033 nan 8.190 nan 0.000 0.448 12 P HA 0.345 nan 4.420 nan 0.000 0.272 12 P C -0.141 177.129 177.300 -0.050 0.000 1.223 12 P CA 0.045 63.109 63.100 -0.059 0.000 0.784 12 P CB 0.804 32.475 31.700 -0.048 0.000 0.923 13 T N -0.458 114.083 114.554 -0.021 0.000 2.924 13 T HA 0.573 4.919 4.350 -0.007 0.000 0.291 13 T C 0.051 174.755 174.700 0.007 0.000 1.045 13 T CA -1.099 60.994 62.100 -0.010 0.000 1.015 13 T CB 1.321 70.188 68.868 -0.001 0.000 1.103 13 T HN 0.115 nan 8.240 nan 0.000 0.496 14 R N 1.067 121.573 120.500 0.011 0.000 2.410 14 R HA 0.527 4.863 4.340 -0.007 0.000 0.288 14 R C -0.573 175.741 176.300 0.024 0.000 1.051 14 R CA -1.053 55.057 56.100 0.016 0.000 1.021 14 R CB 0.572 30.881 30.300 0.015 0.000 1.032 14 R HN 0.643 nan 8.270 nan 0.000 0.481 15 I N 4.835 125.419 120.570 0.023 0.000 2.439 15 I HA 0.264 4.430 4.170 -0.007 0.000 0.285 15 I C -1.986 174.143 176.117 0.019 0.000 1.021 15 I CA -2.328 58.988 61.300 0.025 0.000 1.091 15 I CB 1.639 39.657 38.000 0.029 0.000 1.242 15 I HN 0.261 nan 8.210 nan 0.000 0.439 16 P HA 0.535 nan 4.420 nan 0.000 0.272 16 P C -0.085 177.229 177.300 0.022 0.000 1.223 16 P CA -0.022 63.089 63.100 0.019 0.000 0.784 16 P CB 1.153 32.861 31.700 0.014 0.000 0.923 17 G N -0.994 107.822 108.800 0.027 0.000 2.506 17 G HA2 0.482 4.438 3.960 -0.007 0.000 0.292 17 G HA3 0.482 4.438 3.960 -0.007 0.000 0.292 17 G C -1.454 173.468 174.900 0.037 0.000 1.425 17 G CA -0.641 44.478 45.100 0.032 0.000 0.788 17 G HN 0.500 nan 8.290 nan 0.000 0.490 18 V N -1.903 118.037 119.914 0.043 0.000 2.260 18 V HA 0.775 4.891 4.120 -0.007 0.000 0.263 18 V C 0.629 176.757 176.094 0.056 0.000 1.036 18 V CA -0.396 61.933 62.300 0.048 0.000 0.874 18 V CB 0.251 32.101 31.823 0.046 0.000 1.116 18 V HN 1.658 nan 8.190 nan 0.000 0.454 19 A N 3.183 126.035 122.820 0.053 0.000 2.462 19 A HA 0.494 4.810 4.320 -0.007 0.000 0.243 19 A C 0.304 177.925 177.584 0.063 0.000 1.076 19 A CA -0.147 51.921 52.037 0.052 0.000 0.773 19 A CB 0.090 19.116 19.000 0.043 0.000 1.010 19 A HN 0.791 nan 8.150 nan 0.000 0.493 20 D N 0.710 121.151 120.400 0.068 0.000 2.387 20 D HA 0.471 5.107 4.640 -0.007 0.000 0.251 20 D C -0.318 176.036 176.300 0.090 0.000 1.141 20 D CA 0.077 54.126 54.000 0.082 0.000 0.987 20 D CB 0.950 41.809 40.800 0.098 0.000 1.116 20 D HN 0.406 nan 8.370 nan 0.000 0.491 21 L N 0.577 121.865 121.223 0.108 0.000 2.322 21 L HA 0.481 4.816 4.340 -0.007 0.000 0.281 21 L C -0.509 176.443 176.870 0.136 0.000 1.014 21 L CA -0.943 53.999 54.840 0.170 0.000 0.815 21 L CB 1.925 44.114 42.059 0.216 0.000 1.247 21 L HN -0.036 nan 8.230 nan 0.000 0.421 22 V N 1.327 121.325 119.914 0.140 0.000 2.588 22 V HA 0.743 4.859 4.120 -0.007 0.000 0.304 22 V C 0.171 176.295 176.094 0.050 0.000 1.042 22 V CA -0.495 61.831 62.300 0.044 0.000 0.877 22 V CB 1.925 33.752 31.823 0.007 0.000 0.996 22 V HN 0.883 nan 8.190 nan 0.000 0.425 23 G N 2.742 111.556 108.800 0.025 0.000 2.609 23 G HA2 0.659 4.615 3.960 -0.007 0.000 0.308 23 G HA3 0.659 4.615 3.960 -0.007 0.000 0.308 23 G C -1.220 173.872 174.900 0.320 0.000 1.369 23 G CA -0.413 44.836 45.100 0.248 0.000 0.958 23 G HN 0.445 nan 8.290 nan 0.000 0.499 24 F N 2.740 122.911 119.950 0.369 0.000 2.377 24 F HA 0.477 4.999 4.527 -0.009 0.000 0.360 24 F C 1.196 177.052 175.800 0.094 0.000 1.147 24 F CA -0.174 57.943 58.000 0.194 0.000 1.170 24 F CB 1.426 40.472 39.000 0.076 0.000 1.339 24 F HN 0.551 nan 8.300 nan 0.000 0.552 25 G N 1.536 110.383 108.800 0.079 0.000 2.642 25 G HA2 0.055 4.011 3.960 -0.007 0.000 0.291 25 G HA3 0.055 4.011 3.960 -0.007 0.000 0.291 25 G C 0.666 175.435 174.900 -0.218 0.000 1.345 25 G CA -0.569 44.140 45.100 -0.651 0.000 1.043 25 G HN 0.460 nan 8.290 nan 0.000 0.528 26 N N -0.741 117.750 118.700 -0.348 0.000 2.069 26 N HA -0.055 4.681 4.740 -0.007 0.000 0.191 26 N C 2.036 177.581 175.510 0.059 0.000 1.031 26 N CA 2.170 55.172 53.050 -0.081 0.000 0.852 26 N CB -0.262 38.139 38.487 -0.143 0.000 1.018 26 N HN 0.450 nan 8.380 nan 0.000 0.423 27 G N -2.231 106.637 108.800 0.114 0.000 3.189 27 G HA2 0.503 4.459 3.960 -0.007 0.000 0.225 27 G HA3 0.503 4.459 3.960 -0.007 0.000 0.225 27 G C 0.399 175.351 174.900 0.087 0.000 1.159 27 G CA 0.268 45.457 45.100 0.149 0.000 0.763 27 G HN 0.710 nan 8.290 nan 0.000 0.549 28 G N -1.204 107.652 108.800 0.094 0.000 2.250 28 G HA2 0.136 4.091 3.960 -0.007 0.000 0.252 28 G HA3 0.136 4.091 3.960 -0.007 0.000 0.252 28 G C -1.253 173.566 174.900 -0.135 0.000 1.325 28 G CA -0.254 44.809 45.100 -0.062 0.000 1.091 28 G HN 0.605 nan 8.290 nan 0.000 0.476 29 V N 0.893 120.601 119.914 -0.344 0.000 2.427 29 V HA 0.701 4.816 4.120 -0.007 0.000 0.286 29 V C -0.763 175.015 176.094 -0.526 0.000 1.034 29 V CA -0.316 61.735 62.300 -0.415 0.000 0.893 29 V CB 0.847 32.349 31.823 -0.535 0.000 0.982 29 V HN 0.616 nan 8.190 nan 0.000 0.452 30 Y N 4.605 124.843 120.300 -0.105 0.000 2.462 30 Y HA 0.749 5.296 4.550 -0.005 0.000 0.346 30 Y C 0.126 175.990 175.900 -0.060 0.000 0.976 30 Y CA -0.933 57.164 58.100 -0.005 0.000 1.044 30 Y CB 2.057 40.609 38.460 0.152 0.000 1.230 30 Y HN 0.644 nan 8.280 nan 0.000 0.455 31 I N 0.569 121.212 120.570 0.122 0.000 2.689 31 I HA 0.702 4.868 4.170 -0.007 0.000 0.299 31 I C -1.351 174.830 176.117 0.107 0.000 1.059 31 I CA -1.065 60.287 61.300 0.087 0.000 1.055 31 I CB 2.421 40.472 38.000 0.086 0.000 1.243 31 I HN 0.508 nan 8.210 nan 0.000 0.425 32 I N 4.445 125.069 120.570 0.090 0.000 2.405 32 I HA 0.374 4.540 4.170 -0.007 0.000 0.280 32 I C -0.052 176.115 176.117 0.083 0.000 1.027 32 I CA -0.572 60.771 61.300 0.072 0.000 1.161 32 I CB 1.152 39.178 38.000 0.043 0.000 1.300 32 I HN 0.600 nan 8.210 nan 0.000 0.463 33 R N 5.091 125.647 120.500 0.092 0.000 2.489 33 R HA 0.062 4.398 4.340 -0.007 0.000 0.287 33 R C 0.177 176.521 176.300 0.073 0.000 1.053 33 R CA 0.065 56.228 56.100 0.104 0.000 1.036 33 R CB 0.254 30.619 30.300 0.109 0.000 0.966 33 R HN 0.482 nan 8.270 nan 0.000 0.432 34 N N 2.625 121.371 118.700 0.077 0.000 2.406 34 N HA 0.057 4.793 4.740 -0.007 0.000 0.265 34 N C -1.508 174.029 175.510 0.046 0.000 1.203 34 N CA 0.522 53.606 53.050 0.056 0.000 0.945 34 N CB 0.202 38.726 38.487 0.061 0.000 1.165 34 N HN 0.731 nan 8.380 nan 0.000 0.485 35 S N 2.161 117.880 115.700 0.032 0.000 2.655 35 S HA 0.248 4.714 4.470 -0.007 0.000 0.266 35 S C 0.997 175.606 174.600 0.014 0.000 1.149 35 S CA -0.825 57.387 58.200 0.021 0.000 0.818 35 S CB 0.248 63.458 63.200 0.017 0.000 1.130 35 S HN 0.217 nan 8.310 nan 0.000 0.476 36 L N -0.254 120.974 121.223 0.008 0.000 2.191 36 L HA 0.105 4.441 4.340 -0.007 0.000 0.212 36 L C 0.744 177.616 176.870 0.004 0.000 1.103 36 L CA 1.074 55.917 54.840 0.006 0.000 0.769 36 L CB -0.455 41.606 42.059 0.003 0.000 0.908 36 L HN 0.597 nan 8.230 nan 0.000 0.438 37 L N 0.803 122.030 121.223 0.005 0.000 2.262 37 L HA 0.405 4.741 4.340 -0.007 0.000 0.288 37 L C -0.358 176.517 176.870 0.008 0.000 1.035 37 L CA -0.021 54.822 54.840 0.005 0.000 0.820 37 L CB 0.756 42.819 42.059 0.007 0.000 1.204 37 L HN -0.097 nan 8.230 nan 0.000 0.424 38 I N 6.462 127.032 120.570 -0.000 0.000 2.307 38 I HA 0.397 4.562 4.170 -0.007 0.000 0.289 38 I C -0.255 175.859 176.117 -0.006 0.000 1.021 38 I CA -0.249 61.047 61.300 -0.005 0.000 1.224 38 I CB 0.691 38.678 38.000 -0.022 0.000 1.376 38 I HN 0.726 nan 8.210 nan 0.000 0.470 39 Q N 4.716 124.521 119.800 0.008 0.000 2.575 39 Q HA 0.631 4.966 4.340 -0.007 0.000 0.290 39 Q C -1.941 174.080 176.000 0.035 0.000 0.963 39 Q CA -1.009 54.803 55.803 0.015 0.000 0.783 39 Q CB 2.436 31.189 28.738 0.025 0.000 1.467 39 Q HN 0.258 nan 8.270 nan 0.000 0.402 40 V N 1.419 121.361 119.914 0.047 0.000 2.439 40 V HA 0.507 4.622 4.120 -0.007 0.000 0.282 40 V C -0.553 175.624 176.094 0.140 0.000 1.039 40 V CA -0.544 61.812 62.300 0.092 0.000 0.913 40 V CB 1.497 33.365 31.823 0.075 0.000 0.983 40 V HN 0.602 nan 8.190 nan 0.000 0.460 41 V N 4.856 124.870 119.914 0.167 0.000 2.487 41 V HA 0.394 4.510 4.120 -0.007 0.000 0.298 41 V C 0.026 176.213 176.094 0.155 0.000 1.028 41 V CA -1.044 61.346 62.300 0.150 0.000 0.860 41 V CB 1.752 33.643 31.823 0.112 0.000 0.991 41 V HN 0.852 nan 8.190 nan 0.000 0.427 42 K N 2.980 123.446 120.400 0.109 0.000 2.339 42 K HA 0.361 4.677 4.320 -0.007 0.000 0.286 42 K C 0.672 177.200 176.600 -0.119 0.000 1.050 42 K CA -0.141 56.048 56.287 -0.164 0.000 0.956 42 K CB 1.334 33.723 32.500 -0.186 0.000 0.990 42 K HN 0.636 nan 8.250 nan 0.000 0.475 43 V N 2.432 122.235 119.914 -0.185 0.000 3.455 43 V HA 0.348 4.464 4.120 -0.007 0.000 0.250 43 V C 0.387 176.441 176.094 -0.067 0.000 1.230 43 V CA -0.022 62.245 62.300 -0.055 0.000 1.105 43 V CB -0.022 31.810 31.823 0.015 0.000 0.850 43 V HN 0.577 nan 8.190 nan 0.000 0.461 44 I N 1.463 121.931 120.570 -0.170 0.000 2.607 44 I HA 0.467 4.633 4.170 -0.007 0.000 0.290 44 I C -0.931 175.114 176.117 -0.120 0.000 1.129 44 I CA -0.479 60.772 61.300 -0.083 0.000 1.042 44 I CB 2.235 40.233 38.000 -0.003 0.000 1.242 44 I HN -0.068 nan 8.210 nan 0.000 0.421 45 N N 5.253 123.904 118.700 -0.082 0.000 3.091 45 N HA 0.228 4.963 4.740 -0.007 0.000 0.301 45 N C -0.658 174.794 175.510 -0.097 0.000 1.325 45 N CA 0.064 53.063 53.050 -0.085 0.000 1.143 45 N CB -0.277 38.176 38.487 -0.057 0.000 1.450 45 N HN 0.569 nan 8.380 nan 0.000 0.542 46 N N -0.445 118.188 118.700 -0.112 0.000 3.261 46 N HA 0.214 4.950 4.740 -0.007 0.000 0.248 46 N C -0.659 174.724 175.510 -0.212 0.000 1.498 46 N CA -0.459 52.449 53.050 -0.237 0.000 0.884 46 N CB 0.536 38.732 38.487 -0.485 0.000 1.428 46 N HN -0.028 nan 8.380 nan 0.000 0.517 47 F N -1.924 117.719 119.950 -0.512 0.000 3.034 47 F HA -0.132 4.390 4.527 -0.009 0.000 0.286 47 F C 0.790 176.330 175.800 -0.433 0.000 0.804 47 F CA 1.103 58.396 58.000 -1.178 0.000 1.161 47 F CB -1.722 36.910 39.000 -0.613 0.000 1.317 47 F HN 0.447 nan 8.300 nan 0.000 0.453 48 G N -1.981 106.840 108.800 0.035 0.000 2.644 48 G HA2 0.428 4.384 3.960 -0.007 0.000 0.307 48 G HA3 0.428 4.384 3.960 -0.007 0.000 0.307 48 G C 0.018 175.086 174.900 0.279 0.000 1.250 48 G CA -0.383 44.832 45.100 0.191 0.000 0.996 48 G HN 0.070 nan 8.290 nan 0.000 0.489 49 Y N -0.296 120.077 120.300 0.121 0.000 2.089 49 Y HA -0.114 4.431 4.550 -0.007 0.000 0.282 49 Y C 2.287 178.226 175.900 0.065 0.000 1.139 49 Y CA 2.559 60.717 58.100 0.096 0.000 1.123 49 Y CB 0.325 38.794 38.460 0.015 0.000 0.980 49 Y HN 0.432 nan 8.280 nan 0.000 0.493 50 D N -0.126 120.408 120.400 0.223 0.000 2.183 50 D HA 0.091 4.726 4.640 -0.007 0.000 0.205 50 D C 0.634 176.961 176.300 0.044 0.000 0.962 50 D CA 1.085 55.148 54.000 0.105 0.000 0.849 50 D CB -0.431 40.444 40.800 0.126 0.000 0.978 50 D HN 0.249 nan 8.370 nan 0.000 0.488 51 A N -0.075 122.786 122.820 0.068 0.000 2.990 51 A HA 0.517 4.832 4.320 -0.007 0.000 0.282 51 A C 1.224 178.844 177.584 0.059 0.000 1.688 51 A CA 0.590 52.646 52.037 0.032 0.000 1.391 51 A CB -0.816 18.194 19.000 0.018 0.000 1.112 51 A HN 0.266 nan 8.150 nan 0.000 0.588 52 G N -0.251 108.563 108.800 0.023 0.000 2.296 52 G HA2 0.211 4.167 3.960 -0.007 0.000 0.188 52 G HA3 0.211 4.167 3.960 -0.007 0.000 0.188 52 G C 1.298 176.113 174.900 -0.141 0.000 1.000 52 G CA 0.561 45.666 45.100 0.008 0.000 0.672 52 G HN 2.313 nan 8.290 nan 0.000 0.483 53 G N -1.049 107.687 108.800 -0.106 0.000 2.147 53 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.244 53 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.244 53 G C 0.281 175.013 174.900 -0.279 0.000 1.005 53 G CA 0.436 45.376 45.100 -0.267 0.000 0.713 53 G HN 1.080 nan 8.290 nan 0.000 0.515 54 W N 0.343 121.542 121.300 -0.168 0.000 2.216 54 W HA 0.719 5.375 4.660 -0.007 0.000 0.326 54 W C 0.832 177.411 176.519 0.100 0.000 1.319 54 W CA -0.331 57.027 57.345 0.021 0.000 1.213 54 W CB 0.585 30.062 29.460 0.028 0.000 1.171 54 W HN 0.008 nan 8.180 nan 0.000 0.557 55 R N 2.272 123.053 120.500 0.468 0.000 2.575 55 R HA 0.256 4.592 4.340 -0.007 0.000 0.293 55 R C 0.459 176.838 176.300 0.132 0.000 0.983 55 R CA -0.809 55.377 56.100 0.142 0.000 0.887 55 R CB 1.419 31.644 30.300 -0.125 0.000 1.184 55 R HN 0.400 nan 8.270 nan 0.000 0.445 56 V N 2.227 122.229 119.914 0.146 0.000 2.469 56 V HA -0.230 3.885 4.120 -0.007 0.000 0.251 56 V C 2.097 178.223 176.094 0.053 0.000 1.064 56 V CA 2.197 64.565 62.300 0.113 0.000 1.066 56 V CB -0.274 31.608 31.823 0.099 0.000 0.667 56 V HN 0.701 nan 8.190 nan 0.000 0.461 57 E N 0.253 120.453 120.200 -0.000 0.000 2.478 57 E HA -0.119 4.227 4.350 -0.007 0.000 0.194 57 E C 1.493 178.040 176.600 -0.088 0.000 1.045 57 E CA 0.705 57.090 56.400 -0.025 0.000 0.868 57 E CB 0.033 29.719 29.700 -0.022 0.000 0.885 57 E HN 0.587 nan 8.360 nan 0.000 0.505 58 K N -0.462 119.781 120.400 -0.262 0.000 2.464 58 K HA 0.208 4.523 4.320 -0.007 0.000 0.206 58 K C -0.074 176.310 176.600 -0.361 0.000 1.186 58 K CA 0.104 56.111 56.287 -0.468 0.000 0.990 58 K CB 0.761 32.590 32.500 -1.117 0.000 1.003 58 K HN 0.162 nan 8.250 nan 0.000 0.562 59 H N -0.839 118.315 119.070 0.141 0.000 2.894 59 H HA 0.463 5.016 4.556 -0.006 0.000 0.368 59 H C -1.286 174.223 175.328 0.301 0.000 1.181 59 H CA -1.197 54.999 56.048 0.246 0.000 1.146 59 H CB 2.399 32.317 29.762 0.259 0.000 1.839 59 H HN -0.278 nan 8.280 nan 0.000 0.557 60 V N 1.613 121.849 119.914 0.537 0.000 2.540 60 V HA 0.479 4.594 4.120 -0.007 0.000 0.302 60 V C -0.424 175.901 176.094 0.386 0.000 1.035 60 V CA -0.764 61.759 62.300 0.371 0.000 0.873 60 V CB 1.716 33.660 31.823 0.202 0.000 0.992 60 V HN 0.659 nan 8.190 nan 0.000 0.428 61 R N 4.478 125.033 120.500 0.092 0.000 2.476 61 R HA 0.835 5.170 4.340 -0.007 0.000 0.305 61 R C -1.391 174.812 176.300 -0.162 0.000 0.965 61 R CA -0.439 55.484 56.100 -0.296 0.000 0.867 61 R CB 1.860 31.518 30.300 -1.071 0.000 1.176 61 R HN 0.588 nan 8.270 nan 0.000 0.447 62 L N 2.913 124.081 121.223 -0.093 0.000 2.322 62 L HA 0.644 4.980 4.340 -0.007 0.000 0.252 62 L C -1.106 175.733 176.870 -0.051 0.000 1.055 62 L CA -1.229 53.575 54.840 -0.061 0.000 0.849 62 L CB 1.894 43.975 42.059 0.037 0.000 1.446 62 L HN 0.345 nan 8.230 nan 0.000 0.416 63 L N 0.964 122.109 121.223 -0.131 0.000 2.346 63 L HA 0.936 5.272 4.340 -0.007 0.000 0.276 63 L C -0.497 176.327 176.870 -0.078 0.000 1.006 63 L CA -0.219 54.569 54.840 -0.086 0.000 0.817 63 L CB 1.893 43.890 42.059 -0.102 0.000 1.272 63 L HN 0.703 nan 8.230 nan 0.000 0.421 64 A N 1.153 123.951 122.820 -0.037 0.000 2.605 64 A HA 0.491 4.807 4.320 -0.007 0.000 0.294 64 A C -1.822 175.762 177.584 -0.001 0.000 1.062 64 A CA -0.616 51.410 52.037 -0.017 0.000 0.682 64 A CB 1.506 20.512 19.000 0.011 0.000 1.278 64 A HN 0.597 nan 8.150 nan 0.000 0.410 65 D N 1.822 122.220 120.400 -0.004 0.000 2.352 65 D HA 0.326 4.962 4.640 -0.007 0.000 0.245 65 D C 1.337 177.651 176.300 0.023 0.000 1.224 65 D CA 0.806 54.805 54.000 -0.000 0.000 0.879 65 D CB 0.842 41.634 40.800 -0.013 0.000 1.057 65 D HN 0.579 nan 8.370 nan 0.000 0.491 66 T N -0.608 113.973 114.554 0.046 0.000 3.086 66 T HA -0.002 4.344 4.350 -0.007 0.000 0.250 66 T C 1.328 176.046 174.700 0.032 0.000 1.074 66 T CA 0.710 62.859 62.100 0.081 0.000 0.988 66 T CB -0.031 68.947 68.868 0.182 0.000 0.988 66 T HN 0.361 nan 8.240 nan 0.000 0.530 67 T N -3.410 111.150 114.554 0.010 0.000 2.954 67 T HA 0.503 4.849 4.350 -0.007 0.000 0.252 67 T C 1.830 176.519 174.700 -0.019 0.000 0.983 67 T CA 0.701 62.795 62.100 -0.009 0.000 0.941 67 T CB -0.013 68.855 68.868 0.001 0.000 1.141 67 T HN 0.907 nan 8.240 nan 0.000 0.500 68 G N 2.787 111.579 108.800 -0.015 0.000 2.159 68 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.227 68 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.227 68 G C 0.343 175.237 174.900 -0.009 0.000 0.986 68 G CA 0.404 45.495 45.100 -0.015 0.000 0.651 68 G HN 0.746 nan 8.290 nan 0.000 0.523 69 D N 0.278 120.675 120.400 -0.006 0.000 2.319 69 D HA 0.136 4.771 4.640 -0.007 0.000 0.230 69 D C 1.126 177.431 176.300 0.008 0.000 1.094 69 D CA 0.000 54.001 54.000 0.001 0.000 0.856 69 D CB -0.463 40.340 40.800 0.004 0.000 0.915 69 D HN 0.272 nan 8.370 nan 0.000 0.517 70 N N -0.044 118.656 118.700 -0.001 0.000 2.800 70 N HA -0.179 4.557 4.740 -0.007 0.000 0.250 70 N C -0.917 174.586 175.510 -0.012 0.000 1.078 70 N CA 0.698 53.748 53.050 0.000 0.000 0.804 70 N CB -1.148 37.348 38.487 0.016 0.000 1.135 70 N HN 0.586 nan 8.380 nan 0.000 0.565 71 Q N 0.066 119.842 119.800 -0.040 0.000 2.282 71 Q HA 0.497 4.833 4.340 -0.007 0.000 0.260 71 Q C -0.381 175.532 176.000 -0.145 0.000 0.964 71 Q CA -0.434 55.281 55.803 -0.146 0.000 0.880 71 Q CB 1.591 30.257 28.738 -0.119 0.000 1.286 71 Q HN 0.016 nan 8.270 nan 0.000 0.445 72 S N 1.937 117.519 115.700 -0.197 0.000 2.545 72 S HA 0.247 4.713 4.470 -0.007 0.000 0.275 72 S C -0.476 174.138 174.600 0.022 0.000 1.299 72 S CA -0.611 57.541 58.200 -0.081 0.000 1.048 72 S CB 0.554 63.706 63.200 -0.080 0.000 0.938 72 S HN 0.410 nan 8.310 nan 0.000 0.496 73 D N 1.043 121.481 120.400 0.063 0.000 2.326 73 D HA 0.397 5.033 4.640 -0.007 0.000 0.248 73 D C -0.496 175.838 176.300 0.056 0.000 1.001 73 D CA -0.460 53.629 54.000 0.149 0.000 0.961 73 D CB 1.465 42.321 40.800 0.093 0.000 1.183 73 D HN 0.188 nan 8.370 nan 0.000 0.502 74 V N 1.303 121.209 119.914 -0.013 0.000 2.432 74 V HA 0.272 4.388 4.120 -0.007 0.000 0.275 74 V C 0.081 175.998 176.094 -0.294 0.000 1.043 74 V CA -0.476 61.666 62.300 -0.263 0.000 0.925 74 V CB 1.444 32.923 31.823 -0.573 0.000 0.985 74 V HN 0.241 nan 8.190 nan 0.000 0.466 75 V N 4.097 123.843 119.914 -0.279 0.000 2.483 75 V HA 0.801 4.916 4.120 -0.007 0.000 0.297 75 V C 0.446 176.407 176.094 -0.221 0.000 1.027 75 V CA -0.361 61.809 62.300 -0.216 0.000 0.855 75 V CB 1.818 33.542 31.823 -0.165 0.000 0.995 75 V HN 0.945 nan 8.190 nan 0.000 0.424 76 G N 3.004 111.794 108.800 -0.017 0.000 2.530 76 G HA2 0.674 4.630 3.960 -0.007 0.000 0.316 76 G HA3 0.674 4.630 3.960 -0.007 0.000 0.316 76 G C -1.179 173.970 174.900 0.415 0.000 1.298 76 G CA -0.472 44.790 45.100 0.270 0.000 0.948 76 G HN 0.457 nan 8.290 nan 0.000 0.486 77 F N 2.644 122.887 119.950 0.488 0.000 2.377 77 F HA 0.460 4.984 4.527 -0.004 0.000 0.360 77 F C 1.237 177.304 175.800 0.444 0.000 1.147 77 F CA -0.136 58.089 58.000 0.375 0.000 1.170 77 F CB 1.430 40.558 39.000 0.212 0.000 1.339 77 F HN 0.576 nan 8.300 nan 0.000 0.552 78 G N 1.667 110.714 108.800 0.412 0.000 2.695 78 G HA2 0.147 4.102 3.960 -0.007 0.000 0.213 78 G HA3 0.147 4.102 3.960 -0.007 0.000 0.213 78 G C 0.604 175.481 174.900 -0.039 0.000 1.406 78 G CA -0.207 44.715 45.100 -0.296 0.000 1.049 78 G HN 0.464 nan 8.290 nan 0.000 0.573 79 E N -0.489 119.560 120.200 -0.252 0.000 2.072 79 E HA -0.028 4.318 4.350 -0.007 0.000 0.190 79 E C 1.580 178.279 176.600 0.164 0.000 0.982 79 E CA 1.349 57.774 56.400 0.043 0.000 0.803 79 E CB 0.112 29.756 29.700 -0.093 0.000 0.755 79 E HN 0.429 nan 8.360 nan 0.000 0.453 80 N N -0.958 117.841 118.700 0.165 0.000 2.159 80 N HA 0.248 4.984 4.740 -0.007 0.000 0.217 80 N C -0.073 175.519 175.510 0.136 0.000 1.223 80 N CA 0.667 53.813 53.050 0.161 0.000 0.896 80 N CB 1.959 40.529 38.487 0.139 0.000 1.064 80 N HN 0.154 nan 8.380 nan 0.000 0.518 81 G N -0.185 108.717 108.800 0.170 0.000 2.317 81 G HA2 0.233 4.189 3.960 -0.007 0.000 0.293 81 G HA3 0.233 4.189 3.960 -0.007 0.000 0.293 81 G C -1.872 173.044 174.900 0.028 0.000 1.287 81 G CA -0.525 44.587 45.100 0.018 0.000 0.850 81 G HN -0.121 nan 8.290 nan 0.000 0.515 82 V N 0.228 120.022 119.914 -0.200 0.000 2.394 82 V HA 0.610 4.726 4.120 -0.007 0.000 0.282 82 V C -0.927 174.967 176.094 -0.334 0.000 1.031 82 V CA -0.178 61.958 62.300 -0.273 0.000 0.881 82 V CB 0.998 32.509 31.823 -0.521 0.000 0.982 82 V HN 0.568 nan 8.190 nan 0.000 0.451 83 W N 5.024 126.312 121.300 -0.020 0.000 2.632 83 W HA 0.769 5.424 4.660 -0.007 0.000 0.328 83 W C -0.384 176.223 176.519 0.146 0.000 1.044 83 W CA -0.406 57.003 57.345 0.107 0.000 1.225 83 W CB 1.449 31.047 29.460 0.231 0.000 1.396 83 W HN 0.321 nan 8.180 nan 0.000 0.499 84 I N 2.605 123.366 120.570 0.317 0.000 2.498 84 I HA 0.289 4.454 4.170 -0.007 0.000 0.290 84 I C -0.310 175.987 176.117 0.299 0.000 1.032 84 I CA -0.904 60.524 61.300 0.212 0.000 1.073 84 I CB 2.028 40.071 38.000 0.072 0.000 1.251 84 I HN 0.158 nan 8.210 nan 0.000 0.426 85 S N 3.672 119.539 115.700 0.278 0.000 2.461 85 S HA 0.332 4.797 4.470 -0.007 0.000 0.322 85 S C 0.131 174.899 174.600 0.281 0.000 1.063 85 S CA -0.652 57.722 58.200 0.290 0.000 1.120 85 S CB 0.979 64.377 63.200 0.330 0.000 0.968 85 S HN 0.727 nan 8.310 nan 0.000 0.467 86 T N 1.439 116.122 114.554 0.215 0.000 2.904 86 T HA 0.294 4.640 4.350 -0.007 0.000 0.290 86 T C 0.181 174.920 174.700 0.065 0.000 1.018 86 T CA -0.865 61.323 62.100 0.147 0.000 1.075 86 T CB 0.432 69.347 68.868 0.079 0.000 0.986 86 T HN 0.402 nan 8.240 nan 0.000 0.523 87 N N 1.831 120.450 118.700 -0.134 0.000 2.452 87 N HA 0.056 4.792 4.740 -0.007 0.000 0.266 87 N C 0.461 175.787 175.510 -0.308 0.000 1.175 87 N CA -0.262 52.422 53.050 -0.610 0.000 0.945 87 N CB 0.372 38.541 38.487 -0.530 0.000 1.063 87 N HN 0.517 nan 8.380 nan 0.000 0.472 88 N N 2.467 120.980 118.700 -0.311 0.000 2.461 88 N HA 0.038 4.773 4.740 -0.007 0.000 0.188 88 N C 1.080 176.550 175.510 -0.067 0.000 1.134 88 N CA 0.807 53.784 53.050 -0.122 0.000 0.878 88 N CB 0.185 38.626 38.487 -0.077 0.000 0.972 88 N HN 0.819 nan 8.380 nan 0.000 0.456 89 G N 1.454 110.240 108.800 -0.023 0.000 2.213 89 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.236 89 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.236 89 G C 0.186 175.031 174.900 -0.092 0.000 0.991 89 G CA 0.290 45.435 45.100 0.076 0.000 0.629 89 G HN 0.528 nan 8.290 nan 0.000 0.517 90 N N -0.014 118.643 118.700 -0.072 0.000 2.517 90 N HA 0.222 4.958 4.740 -0.007 0.000 0.285 90 N C 0.455 175.947 175.510 -0.031 0.000 1.528 90 N CA -0.166 52.822 53.050 -0.102 0.000 0.892 90 N CB -0.420 38.029 38.487 -0.064 0.000 1.356 90 N HN 0.183 nan 8.380 nan 0.000 0.495 91 N N -0.257 118.476 118.700 0.056 0.000 2.747 91 N HA -0.155 4.580 4.740 -0.007 0.000 0.249 91 N C -0.897 174.709 175.510 0.161 0.000 1.107 91 N CA 1.729 54.878 53.050 0.165 0.000 0.707 91 N CB -1.842 36.715 38.487 0.117 0.000 1.054 91 N HN 0.851 nan 8.380 nan 0.000 0.555 92 T N -3.524 111.068 114.554 0.063 0.000 2.896 92 T HA 0.818 5.164 4.350 -0.007 0.000 0.297 92 T C -0.613 174.066 174.700 -0.035 0.000 1.108 92 T CA -0.746 61.432 62.100 0.130 0.000 1.004 92 T CB 2.106 71.018 68.868 0.073 0.000 1.159 92 T HN 0.023 nan 8.240 nan 0.000 0.499 93 F N -0.047 119.924 119.950 0.035 0.000 2.613 93 F HA 0.592 5.118 4.527 -0.000 0.000 0.314 93 F C -0.017 175.810 175.800 0.045 0.000 1.075 93 F CA -1.410 56.611 58.000 0.035 0.000 0.945 93 F CB 2.168 41.177 39.000 0.015 0.000 1.310 93 F HN 0.450 nan 8.300 nan 0.000 0.467 94 V N 1.635 121.691 119.914 0.237 0.000 2.599 94 V HA 0.088 4.204 4.120 -0.007 0.000 0.300 94 V C -0.608 175.597 176.094 0.185 0.000 1.034 94 V CA 0.717 63.120 62.300 0.171 0.000 1.115 94 V CB 0.636 32.549 31.823 0.151 0.000 0.934 94 V HN 0.613 nan 8.190 nan 0.000 0.485 95 D N 4.831 125.309 120.400 0.130 0.000 2.891 95 D HA 0.461 5.097 4.640 -0.007 0.000 0.224 95 D C -2.228 174.113 176.300 0.069 0.000 1.321 95 D CA -1.005 53.054 54.000 0.099 0.000 0.929 95 D CB 1.971 42.817 40.800 0.075 0.000 1.551 95 D HN 0.423 nan 8.370 nan 0.000 0.574 96 P HA 0.420 nan 4.420 nan 0.000 0.274 96 P C -2.592 174.793 177.300 0.141 0.000 1.246 96 P CA -1.033 62.101 63.100 0.057 0.000 0.795 96 P CB 0.018 31.740 31.700 0.038 0.000 1.006 97 P HA 0.118 nan 4.420 nan 0.000 0.273 97 P C -0.561 177.009 177.300 0.450 0.000 1.250 97 P CA -0.174 63.133 63.100 0.344 0.000 0.793 97 P CB 0.708 32.669 31.700 0.434 0.000 1.011 98 K N 1.011 121.622 120.400 0.351 0.000 2.164 98 K HA 0.427 4.743 4.320 -0.007 0.000 0.258 98 K C -0.275 176.249 176.600 -0.127 0.000 0.951 98 K CA -0.848 55.531 56.287 0.154 0.000 0.844 98 K CB 1.082 33.628 32.500 0.077 0.000 1.099 98 K HN 0.268 nan 8.250 nan 0.000 0.435 99 M N 6.060 125.276 119.600 -0.640 0.000 2.108 99 M HA 0.045 4.521 4.480 -0.007 0.000 0.347 99 M C 0.291 176.279 176.300 -0.521 0.000 1.326 99 M CA -0.199 54.433 55.300 -1.113 0.000 1.126 99 M CB 0.982 32.651 32.600 -1.551 0.000 1.606 99 M HN 0.736 nan 8.290 nan 0.000 0.462 100 V N 4.414 124.078 119.914 -0.417 0.000 3.590 100 V HA 0.336 4.452 4.120 -0.007 0.000 0.265 100 V C -0.016 175.957 176.094 -0.201 0.000 1.239 100 V CA 0.112 62.272 62.300 -0.234 0.000 1.117 100 V CB 0.402 32.085 31.823 -0.233 0.000 0.818 100 V HN 0.678 nan 8.190 nan 0.000 0.451 101 L N 1.106 122.168 121.223 -0.270 0.000 2.751 101 L HA 0.772 5.108 4.340 -0.007 0.000 0.261 101 L C -0.165 176.624 176.870 -0.135 0.000 0.927 101 L CA -0.018 54.736 54.840 -0.142 0.000 0.968 101 L CB 1.503 43.508 42.059 -0.091 0.000 1.432 101 L HN 0.096 nan 8.230 nan 0.000 0.439 102 A N 3.904 126.669 122.820 -0.093 0.000 3.037 102 A HA 0.676 4.992 4.320 -0.007 0.000 0.272 102 A C -0.022 177.545 177.584 -0.029 0.000 1.723 102 A CA 0.097 52.096 52.037 -0.063 0.000 1.413 102 A CB -0.889 18.079 19.000 -0.053 0.000 1.112 102 A HN 0.658 nan 8.150 nan 0.000 0.606 103 N N -0.540 118.154 118.700 -0.010 0.000 3.261 103 N HA 0.353 5.089 4.740 -0.007 0.000 0.248 103 N C -0.391 175.104 175.510 -0.024 0.000 1.498 103 N CA -0.882 52.123 53.050 -0.075 0.000 0.884 103 N CB 0.283 38.667 38.487 -0.172 0.000 1.428 103 N HN 0.323 nan 8.380 nan 0.000 0.517 104 F N -1.738 117.959 119.950 -0.423 0.000 3.093 104 F HA -0.144 4.379 4.527 -0.006 0.000 0.287 104 F C 0.162 175.767 175.800 -0.325 0.000 0.882 104 F CA 1.007 58.397 58.000 -1.017 0.000 1.063 104 F CB -1.739 36.929 39.000 -0.553 0.000 1.097 104 F HN 0.543 nan 8.300 nan 0.000 0.604 105 A N -1.541 121.346 122.820 0.111 0.000 2.469 105 A HA 0.638 4.954 4.320 -0.007 0.000 0.299 105 A C 0.396 178.198 177.584 0.363 0.000 1.098 105 A CA -0.529 51.689 52.037 0.302 0.000 0.737 105 A CB 0.504 19.653 19.000 0.250 0.000 1.312 105 A HN 0.141 nan 8.150 nan 0.000 0.414 106 Y N 1.165 121.616 120.300 0.251 0.000 2.102 106 Y HA -0.185 4.360 4.550 -0.008 0.000 0.280 106 Y C 1.931 177.911 175.900 0.132 0.000 1.178 106 Y CA 3.293 61.500 58.100 0.179 0.000 1.146 106 Y CB 0.100 38.628 38.460 0.113 0.000 0.968 106 Y HN 0.658 nan 8.280 nan 0.000 0.504 107 A N -1.291 121.682 122.820 0.256 0.000 2.574 107 A HA 0.705 5.021 4.320 -0.007 0.000 0.283 107 A C 0.207 177.850 177.584 0.099 0.000 1.270 107 A CA 0.259 52.379 52.037 0.138 0.000 0.945 107 A CB -0.574 18.531 19.000 0.175 0.000 1.127 107 A HN 0.367 nan 8.150 nan 0.000 0.522 108 A N -0.929 121.962 122.820 0.119 0.000 2.702 108 A HA 0.563 4.878 4.320 -0.007 0.000 0.305 108 A C 0.904 178.559 177.584 0.118 0.000 1.213 108 A CA 0.259 52.344 52.037 0.080 0.000 0.745 108 A CB -0.356 18.682 19.000 0.063 0.000 1.161 108 A HN 1.752 nan 8.150 nan 0.000 0.445 109 G N 0.599 109.446 108.800 0.078 0.000 2.176 109 G HA2 0.182 4.138 3.960 -0.007 0.000 0.232 109 G HA3 0.182 4.138 3.960 -0.007 0.000 0.232 109 G C 1.565 176.463 174.900 -0.003 0.000 0.986 109 G CA 0.815 45.967 45.100 0.087 0.000 0.643 109 G HN 2.615 nan 8.290 nan 0.000 0.522 110 G N -1.247 107.563 108.800 0.017 0.000 2.198 110 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.257 110 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.257 110 G C 0.331 175.172 174.900 -0.098 0.000 1.042 110 G CA 0.540 45.565 45.100 -0.125 0.000 0.791 110 G HN 1.153 nan 8.290 nan 0.000 0.502 111 W N -0.113 121.161 121.300 -0.043 0.000 2.190 111 W HA 0.717 5.375 4.660 -0.003 0.000 0.330 111 W C 0.861 177.461 176.519 0.135 0.000 1.299 111 W CA -0.263 57.169 57.345 0.146 0.000 1.215 111 W CB 0.592 30.131 29.460 0.130 0.000 1.147 111 W HN 0.035 nan 8.180 nan 0.000 0.563 112 R N 1.971 122.697 120.500 0.377 0.000 2.574 112 R HA 0.257 4.593 4.340 -0.007 0.000 0.288 112 R C 0.394 176.730 176.300 0.061 0.000 1.004 112 R CA -0.813 55.327 56.100 0.067 0.000 0.895 112 R CB 1.384 31.538 30.300 -0.244 0.000 1.191 112 R HN 0.392 nan 8.270 nan 0.000 0.444 113 V N 2.180 122.157 119.914 0.105 0.000 2.490 113 V HA -0.204 3.911 4.120 -0.007 0.000 0.250 113 V C 2.108 178.217 176.094 0.025 0.000 1.061 113 V CA 2.109 64.460 62.300 0.086 0.000 1.064 113 V CB -0.263 31.610 31.823 0.084 0.000 0.670 113 V HN 0.697 nan 8.190 nan 0.000 0.461 114 E N 0.501 120.685 120.200 -0.027 0.000 2.481 114 E HA -0.135 4.211 4.350 -0.007 0.000 0.195 114 E C 1.539 178.095 176.600 -0.073 0.000 1.047 114 E CA 0.813 57.193 56.400 -0.034 0.000 0.867 114 E CB 0.035 29.718 29.700 -0.028 0.000 0.858 114 E HN 0.594 nan 8.360 nan 0.000 0.513 115 K N -0.574 119.678 120.400 -0.247 0.000 2.436 115 K HA 0.214 4.530 4.320 -0.007 0.000 0.198 115 K C 0.117 176.609 176.600 -0.181 0.000 1.174 115 K CA 0.187 56.242 56.287 -0.387 0.000 0.951 115 K CB 0.722 32.533 32.500 -1.148 0.000 1.040 115 K HN 0.164 nan 8.250 nan 0.000 0.536 116 H N -0.664 118.463 119.070 0.095 0.000 2.894 116 H HA 0.489 5.041 4.556 -0.007 0.000 0.368 116 H C -1.035 174.387 175.328 0.157 0.000 1.181 116 H CA -1.040 55.103 56.048 0.159 0.000 1.146 116 H CB 2.396 32.265 29.762 0.179 0.000 1.839 116 H HN -0.161 nan 8.280 nan 0.000 0.557 117 I N 1.408 122.165 120.570 0.312 0.000 2.465 117 I HA 0.408 4.574 4.170 -0.007 0.000 0.291 117 I C -0.573 175.514 176.117 -0.050 0.000 1.014 117 I CA -0.537 60.754 61.300 -0.016 0.000 1.093 117 I CB 1.869 39.663 38.000 -0.342 0.000 1.267 117 I HN 0.332 nan 8.210 nan 0.000 0.431 118 R N 5.239 125.563 120.500 -0.293 0.000 2.439 118 R HA 0.653 4.989 4.340 -0.007 0.000 0.310 118 R C -1.536 174.572 176.300 -0.319 0.000 0.955 118 R CA -0.513 55.303 56.100 -0.473 0.000 0.853 118 R CB 1.670 31.378 30.300 -0.987 0.000 1.171 118 R HN 0.306 nan 8.270 nan 0.000 0.449 119 F N 1.787 121.690 119.950 -0.079 0.000 2.611 119 F HA 0.561 5.083 4.527 -0.008 0.000 0.324 119 F C 0.046 175.882 175.800 0.059 0.000 1.061 119 F CA -1.326 56.689 58.000 0.025 0.000 0.954 119 F CB 1.474 40.532 39.000 0.096 0.000 1.301 119 F HN 0.105 nan 8.300 nan 0.000 0.482 120 M N 1.913 121.685 119.600 0.288 0.000 2.294 120 M HA 0.737 5.213 4.480 -0.007 0.000 0.335 120 M C -0.780 175.593 176.300 0.121 0.000 1.079 120 M CA -0.685 54.723 55.300 0.181 0.000 0.982 120 M CB 1.185 33.866 32.600 0.135 0.000 1.651 120 M HN 0.684 nan 8.290 nan 0.000 0.437 121 A N 1.995 124.882 122.820 0.113 0.000 2.540 121 A HA 0.482 4.798 4.320 -0.007 0.000 0.297 121 A C -1.233 176.391 177.584 0.068 0.000 1.056 121 A CA -0.741 51.344 52.037 0.080 0.000 0.700 121 A CB 1.231 20.296 19.000 0.108 0.000 1.280 121 A HN 0.691 nan 8.150 nan 0.000 0.398 122 D N 2.756 123.180 120.400 0.041 0.000 2.435 122 D HA 0.242 4.878 4.640 -0.007 0.000 0.230 122 D C 0.560 176.875 176.300 0.027 0.000 1.215 122 D CA 0.010 54.025 54.000 0.025 0.000 0.947 122 D CB 0.089 40.895 40.800 0.010 0.000 1.048 122 D HN 0.439 nan 8.370 nan 0.000 0.512 123 L N 2.466 123.705 121.223 0.027 0.000 2.446 123 L HA 0.138 4.474 4.340 -0.007 0.000 0.219 123 L C 1.722 178.577 176.870 -0.026 0.000 1.116 123 L CA 0.334 55.186 54.840 0.020 0.000 0.844 123 L CB 0.231 42.303 42.059 0.023 0.000 0.970 123 L HN 0.216 nan 8.230 nan 0.000 0.457 124 R N -0.453 120.030 120.500 -0.029 0.000 2.508 124 R HA 0.144 4.480 4.340 -0.007 0.000 0.300 124 R C -0.114 176.167 176.300 -0.032 0.000 0.970 124 R CA -0.180 55.894 56.100 -0.044 0.000 1.102 124 R CB 0.543 30.812 30.300 -0.051 0.000 1.246 124 R HN -0.023 nan 8.270 nan 0.000 0.539 125 K N 0.443 120.831 120.400 -0.020 0.000 3.150 125 K HA -0.167 4.149 4.320 -0.007 0.000 0.267 125 K C 0.526 177.113 176.600 -0.022 0.000 1.028 125 K CA 1.057 57.334 56.287 -0.016 0.000 0.753 125 K CB -1.465 31.026 32.500 -0.015 0.000 1.288 125 K HN 0.446 nan 8.250 nan 0.000 0.473 126 T N -4.297 110.241 114.554 -0.026 0.000 3.044 126 T HA 0.264 4.610 4.350 -0.007 0.000 0.250 126 T C 1.475 176.157 174.700 -0.030 0.000 1.081 126 T CA 0.741 62.821 62.100 -0.033 0.000 1.040 126 T CB 0.795 69.634 68.868 -0.048 0.000 0.962 126 T HN 0.718 nan 8.240 nan 0.000 0.506 127 G N 1.585 110.371 108.800 -0.022 0.000 2.176 127 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.253 127 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.253 127 G C 0.108 174.996 174.900 -0.019 0.000 0.979 127 G CA -0.098 44.991 45.100 -0.018 0.000 0.641 127 G HN 0.694 nan 8.290 nan 0.000 0.530 128 R N 0.120 120.603 120.500 -0.027 0.000 2.711 128 R HA 0.714 5.050 4.340 -0.007 0.000 0.284 128 R C 0.100 176.395 176.300 -0.009 0.000 0.968 128 R CA -0.162 55.921 56.100 -0.029 0.000 0.924 128 R CB 1.796 32.053 30.300 -0.072 0.000 1.162 128 R HN 0.480 nan 8.270 nan 0.000 0.465 129 A N 2.567 125.402 122.820 0.024 0.000 2.362 129 A HA 0.192 4.508 4.320 -0.007 0.000 0.276 129 A C -0.423 177.227 177.584 0.110 0.000 1.153 129 A CA -0.481 51.594 52.037 0.062 0.000 0.813 129 A CB 0.195 19.240 19.000 0.076 0.000 1.081 129 A HN 0.593 nan 8.150 nan 0.000 0.507 130 D N 1.475 121.933 120.400 0.097 0.000 2.329 130 D HA 0.337 4.973 4.640 -0.007 0.000 0.246 130 D C 0.144 176.539 176.300 0.158 0.000 1.111 130 D CA 0.182 54.266 54.000 0.141 0.000 0.941 130 D CB 1.060 41.907 40.800 0.078 0.000 1.169 130 D HN 0.450 nan 8.370 nan 0.000 0.441 131 I N 0.757 121.408 120.570 0.135 0.000 2.441 131 I HA 0.128 4.294 4.170 -0.007 0.000 0.287 131 I C -0.207 175.834 176.117 -0.126 0.000 1.049 131 I CA -0.390 60.856 61.300 -0.090 0.000 1.381 131 I CB 1.023 38.763 38.000 -0.433 0.000 1.409 131 I HN -0.131 nan 8.210 nan 0.000 0.523 132 V N 5.219 125.077 119.914 -0.094 0.000 2.524 132 V HA 0.647 4.763 4.120 -0.007 0.000 0.297 132 V C 0.163 176.236 176.094 -0.036 0.000 1.035 132 V CA -0.509 61.796 62.300 0.009 0.000 0.867 132 V CB 1.568 33.481 31.823 0.149 0.000 1.004 132 V HN 0.910 nan 8.190 nan 0.000 0.426 133 G N 2.898 111.760 108.800 0.103 0.000 2.566 133 G HA2 0.693 4.649 3.960 -0.007 0.000 0.311 133 G HA3 0.693 4.649 3.960 -0.007 0.000 0.311 133 G C -1.198 173.931 174.900 0.383 0.000 1.322 133 G CA -0.543 44.729 45.100 0.287 0.000 0.969 133 G HN 0.438 nan 8.290 nan 0.000 0.490 134 F N 2.462 122.590 119.950 0.296 0.000 2.368 134 F HA 0.482 5.005 4.527 -0.007 0.000 0.362 134 F C 1.210 177.156 175.800 0.243 0.000 1.137 134 F CA 0.012 58.139 58.000 0.211 0.000 1.161 134 F CB 1.449 40.473 39.000 0.040 0.000 1.265 134 F HN 0.584 nan 8.300 nan 0.000 0.530 135 G N 1.823 110.743 108.800 0.200 0.000 2.890 135 G HA2 0.082 4.038 3.960 -0.007 0.000 0.189 135 G HA3 0.082 4.038 3.960 -0.007 0.000 0.189 135 G C 0.124 174.878 174.900 -0.243 0.000 1.342 135 G CA -0.253 44.468 45.100 -0.630 0.000 1.026 135 G HN 0.459 nan 8.290 nan 0.000 0.579 136 D N -1.082 119.080 120.400 -0.398 0.000 2.085 136 D HA 0.021 4.657 4.640 -0.007 0.000 0.199 136 D C 2.419 178.787 176.300 0.113 0.000 0.981 136 D CA 1.652 55.653 54.000 0.001 0.000 0.834 136 D CB -0.366 40.383 40.800 -0.084 0.000 0.992 136 D HN 0.379 nan 8.370 nan 0.000 0.457 137 G N -1.738 107.146 108.800 0.139 0.000 2.920 137 G HA2 0.447 4.402 3.960 -0.007 0.000 0.208 137 G HA3 0.447 4.402 3.960 -0.007 0.000 0.208 137 G C 0.673 175.583 174.900 0.017 0.000 1.159 137 G CA 0.490 45.663 45.100 0.123 0.000 0.784 137 G HN 0.667 nan 8.290 nan 0.000 0.535 138 G N -0.556 108.245 108.800 0.002 0.000 2.334 138 G HA2 0.111 4.067 3.960 -0.007 0.000 0.249 138 G HA3 0.111 4.067 3.960 -0.007 0.000 0.249 138 G C -1.222 173.582 174.900 -0.159 0.000 1.327 138 G CA -0.806 44.233 45.100 -0.102 0.000 0.979 138 G HN 0.279 nan 8.290 nan 0.000 0.471 139 I N 1.240 121.652 120.570 -0.263 0.000 2.315 139 I HA 0.456 4.622 4.170 -0.007 0.000 0.291 139 I C -0.762 175.173 176.117 -0.303 0.000 1.006 139 I CA -0.526 60.598 61.300 -0.294 0.000 1.265 139 I CB 0.944 38.701 38.000 -0.405 0.000 1.387 139 I HN 0.358 nan 8.210 nan 0.000 0.475 140 Y N 6.389 126.793 120.300 0.174 0.000 2.387 140 Y HA 0.609 5.155 4.550 -0.008 0.000 0.336 140 Y C 0.025 176.124 175.900 0.332 0.000 1.067 140 Y CA -0.655 57.617 58.100 0.287 0.000 1.114 140 Y CB 1.884 40.581 38.460 0.395 0.000 1.208 140 Y HN 0.431 nan 8.280 nan 0.000 0.458 141 I N 1.590 122.416 120.570 0.427 0.000 2.608 141 I HA 0.541 4.706 4.170 -0.007 0.000 0.295 141 I C -1.005 175.334 176.117 0.369 0.000 1.049 141 I CA -0.469 61.014 61.300 0.305 0.000 1.063 141 I CB 1.673 39.764 38.000 0.151 0.000 1.248 141 I HN 0.562 nan 8.210 nan 0.000 0.424 142 S N 6.926 122.803 115.700 0.295 0.000 2.596 142 S HA 0.520 4.986 4.470 -0.007 0.000 0.318 142 S C -0.464 174.277 174.600 0.234 0.000 1.097 142 S CA -0.764 57.621 58.200 0.309 0.000 1.080 142 S CB 0.687 64.130 63.200 0.405 0.000 0.991 142 S HN 0.670 nan 8.310 nan 0.000 0.471 143 R N 3.496 124.076 120.500 0.135 0.000 2.449 143 R HA 0.146 4.482 4.340 -0.007 0.000 0.296 143 R C 0.014 176.232 176.300 -0.136 0.000 1.047 143 R CA -0.292 55.817 56.100 0.016 0.000 1.018 143 R CB 0.202 30.497 30.300 -0.008 0.000 0.962 143 R HN 0.534 nan 8.270 nan 0.000 0.428 144 N N 2.780 121.297 118.700 -0.304 0.000 2.439 144 N HA 0.004 4.740 4.740 -0.007 0.000 0.243 144 N C -0.351 174.899 175.510 -0.435 0.000 1.088 144 N CA -0.015 52.581 53.050 -0.756 0.000 0.940 144 N CB 0.513 38.613 38.487 -0.645 0.000 1.180 144 N HN 0.424 nan 8.380 nan 0.000 0.505 145 N N 2.336 120.801 118.700 -0.391 0.000 2.383 145 N HA 0.136 4.872 4.740 -0.007 0.000 0.192 145 N C 0.492 175.888 175.510 -0.190 0.000 1.141 145 N CA 0.455 53.377 53.050 -0.215 0.000 0.851 145 N CB -0.044 38.360 38.487 -0.140 0.000 0.976 145 N HN 0.774 nan 8.380 nan 0.000 0.465 146 G N -0.693 107.957 108.800 -0.250 0.000 2.712 146 G HA2 0.118 4.074 3.960 -0.007 0.000 0.686 146 G HA3 0.118 4.074 3.960 -0.007 0.000 0.686 146 G C 0.543 175.378 174.900 -0.109 0.000 1.321 146 G CA -0.122 44.885 45.100 -0.155 0.000 0.813 146 G HN 0.576 nan 8.290 nan 0.000 0.599 147 G N -0.782 107.983 108.800 -0.058 0.000 2.203 147 G HA2 0.345 4.300 3.960 -0.007 0.000 0.263 147 G HA3 0.345 4.300 3.960 -0.007 0.000 0.263 147 G C 2.105 177.010 174.900 0.009 0.000 1.012 147 G CA 1.109 46.198 45.100 -0.020 0.000 0.749 147 G HN 3.154 nan 8.290 nan 0.000 0.512 148 G N -2.083 106.731 108.800 0.025 0.000 2.148 148 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.254 148 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.254 148 G C 0.193 175.204 174.900 0.184 0.000 0.981 148 G CA 0.842 46.032 45.100 0.150 0.000 0.670 148 G HN 1.133 nan 8.290 nan 0.000 0.528 149 Q N -0.292 119.510 119.800 0.003 0.000 2.360 149 Q HA 0.613 4.949 4.340 -0.007 0.000 0.254 149 Q C -0.417 175.516 176.000 -0.110 0.000 0.975 149 Q CA -0.123 55.686 55.803 0.010 0.000 0.912 149 Q CB 0.617 29.334 28.738 -0.036 0.000 1.212 149 Q HN 0.358 nan 8.270 nan 0.000 0.452 150 F N 0.799 120.739 119.950 -0.018 0.000 2.458 150 F HA 0.558 5.083 4.527 -0.004 0.000 0.336 150 F C 0.678 176.486 175.800 0.012 0.000 1.114 150 F CA -0.924 57.073 58.000 -0.005 0.000 0.987 150 F CB 1.449 40.440 39.000 -0.014 0.000 1.130 150 F HN 0.480 nan 8.300 nan 0.000 0.458 151 A N 4.411 127.321 122.820 0.150 0.000 2.313 151 A HA 0.585 4.901 4.320 -0.007 0.000 0.261 151 A C -2.478 175.194 177.584 0.146 0.000 1.090 151 A CA -1.604 50.498 52.037 0.107 0.000 0.807 151 A CB -0.224 18.814 19.000 0.063 0.000 1.055 151 A HN 0.472 nan 8.150 nan 0.000 0.492 152 P HA 0.182 nan 4.420 nan 0.000 0.265 152 P C -0.165 177.220 177.300 0.141 0.000 1.187 152 P CA 0.605 63.766 63.100 0.101 0.000 0.766 152 P CB 0.362 32.101 31.700 0.065 0.000 0.820 153 A N 3.727 126.635 122.820 0.148 0.000 2.531 153 A HA 0.101 4.417 4.320 -0.007 0.000 0.236 153 A C 0.125 177.844 177.584 0.225 0.000 1.062 153 A CA 0.463 52.631 52.037 0.219 0.000 0.760 153 A CB -0.314 18.703 19.000 0.029 0.000 0.995 153 A HN 0.565 nan 8.150 nan 0.000 0.501 154 Q N 0.157 120.128 119.800 0.286 0.000 2.413 154 Q HA 0.509 4.844 4.340 -0.007 0.000 0.276 154 Q C -1.269 174.864 176.000 0.222 0.000 1.099 154 Q CA -1.037 54.899 55.803 0.222 0.000 0.814 154 Q CB 2.337 31.151 28.738 0.126 0.000 1.379 154 Q HN 0.637 nan 8.270 nan 0.000 0.436 155 L N 1.768 123.039 121.223 0.080 0.000 2.325 155 L HA 0.275 4.611 4.340 -0.007 0.000 0.284 155 L C 0.503 177.317 176.870 -0.093 0.000 1.089 155 L CA 0.599 55.322 54.840 -0.194 0.000 0.836 155 L CB 0.538 42.476 42.059 -0.201 0.000 1.184 155 L HN 0.912 nan 8.230 nan 0.000 0.444 156 A N 5.109 127.885 122.820 -0.075 0.000 1.970 156 A HA 0.239 4.555 4.320 -0.007 0.000 0.216 156 A C 0.320 177.959 177.584 0.092 0.000 1.170 156 A CA 0.706 52.760 52.037 0.029 0.000 0.645 156 A CB -0.063 19.020 19.000 0.140 0.000 0.816 156 A HN 0.588 nan 8.150 nan 0.000 0.447 157 L N -0.522 120.714 121.223 0.021 0.000 2.643 157 L HA 0.286 4.622 4.340 -0.007 0.000 0.257 157 L C -1.194 175.645 176.870 -0.052 0.000 0.922 157 L CA -0.549 54.319 54.840 0.046 0.000 0.909 157 L CB 1.369 43.532 42.059 0.173 0.000 1.424 157 L HN 0.253 nan 8.230 nan 0.000 0.422 158 N N 2.165 120.837 118.700 -0.047 0.000 2.906 158 N HA 0.138 4.874 4.740 -0.007 0.000 0.282 158 N C -0.512 174.954 175.510 -0.073 0.000 1.293 158 N CA 0.006 53.016 53.050 -0.066 0.000 1.059 158 N CB -0.538 37.924 38.487 -0.042 0.000 1.388 158 N HN 0.572 nan 8.380 nan 0.000 0.533 159 N N -0.214 118.434 118.700 -0.087 0.000 2.853 159 N HA 0.376 5.112 4.740 -0.007 0.000 0.258 159 N C -0.707 174.677 175.510 -0.209 0.000 1.444 159 N CA -0.678 52.233 53.050 -0.232 0.000 0.837 159 N CB 0.524 38.743 38.487 -0.446 0.000 1.489 159 N HN 0.009 nan 8.380 nan 0.000 0.529 160 F N -2.164 117.480 119.950 -0.510 0.000 2.988 160 F HA -0.134 4.389 4.527 -0.006 0.000 0.287 160 F C 0.875 176.411 175.800 -0.440 0.000 0.781 160 F CA 1.024 58.348 58.000 -1.127 0.000 1.221 160 F CB -1.736 36.876 39.000 -0.647 0.000 1.392 160 F HN 0.424 nan 8.300 nan 0.000 0.425 161 G N -1.761 107.038 108.800 -0.002 0.000 2.601 161 G HA2 0.394 4.349 3.960 -0.007 0.000 0.317 161 G HA3 0.394 4.349 3.960 -0.007 0.000 0.317 161 G C 0.083 175.187 174.900 0.341 0.000 1.246 161 G CA -0.362 44.865 45.100 0.211 0.000 1.012 161 G HN 0.122 nan 8.290 nan 0.000 0.494 162 Y N 0.513 120.954 120.300 0.236 0.000 2.242 162 Y HA -0.010 4.536 4.550 -0.007 0.000 0.291 162 Y C 2.790 178.787 175.900 0.162 0.000 1.137 162 Y CA 2.318 60.550 58.100 0.220 0.000 1.181 162 Y CB 0.062 38.632 38.460 0.183 0.000 0.989 162 Y HN 0.421 nan 8.280 nan 0.000 0.527 163 A N -0.382 122.603 122.820 0.275 0.000 2.015 163 A HA -0.179 4.137 4.320 -0.007 0.000 0.219 163 A C 1.779 179.411 177.584 0.081 0.000 1.163 163 A CA 1.505 53.636 52.037 0.156 0.000 0.646 163 A CB -0.459 18.620 19.000 0.132 0.000 0.806 163 A HN 0.565 nan 8.150 nan 0.000 0.448 164 Q N -1.266 118.605 119.800 0.119 0.000 2.415 164 Q HA 0.346 4.682 4.340 -0.007 0.000 0.206 164 Q C 1.040 177.077 176.000 0.061 0.000 0.946 164 Q CA 0.736 56.600 55.803 0.102 0.000 0.951 164 Q CB 0.168 28.996 28.738 0.150 0.000 1.026 164 Q HN 0.853 nan 8.270 nan 0.000 0.510 165 G N -1.214 107.585 108.800 -0.002 0.000 2.159 165 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.227 165 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.227 165 G C -0.645 174.188 174.900 -0.112 0.000 0.986 165 G CA -0.623 44.397 45.100 -0.134 0.000 0.651 165 G HN 0.256 nan 8.290 nan 0.000 0.523 166 W N 1.381 122.642 121.300 -0.066 0.000 2.266 166 W HA 0.749 5.405 4.660 -0.005 0.000 0.317 166 W C 0.764 177.372 176.519 0.149 0.000 1.310 166 W CA -0.312 57.108 57.345 0.125 0.000 1.207 166 W CB 0.622 30.152 29.460 0.116 0.000 1.199 166 W HN -0.036 nan 8.180 nan 0.000 0.544 167 R N 3.793 124.589 120.500 0.492 0.000 2.575 167 R HA 0.281 4.616 4.340 -0.007 0.000 0.293 167 R C 0.656 177.036 176.300 0.132 0.000 0.983 167 R CA -0.899 55.297 56.100 0.160 0.000 0.887 167 R CB 1.414 31.676 30.300 -0.063 0.000 1.184 167 R HN 0.603 nan 8.270 nan 0.000 0.445 168 L N 1.134 122.438 121.223 0.136 0.000 2.191 168 L HA -0.210 4.126 4.340 -0.007 0.000 0.212 168 L C 1.356 178.245 176.870 0.032 0.000 1.103 168 L CA 1.549 56.443 54.840 0.089 0.000 0.769 168 L CB -0.172 41.934 42.059 0.077 0.000 0.908 168 L HN 0.612 nan 8.230 nan 0.000 0.438 169 D N -1.050 119.346 120.400 -0.007 0.000 2.339 169 D HA -0.070 4.566 4.640 -0.007 0.000 0.217 169 D C 1.658 177.900 176.300 -0.097 0.000 1.050 169 D CA 0.299 54.280 54.000 -0.031 0.000 0.856 169 D CB 0.171 40.961 40.800 -0.017 0.000 0.922 169 D HN 0.281 nan 8.370 nan 0.000 0.518 170 R N -1.344 119.017 120.500 -0.233 0.000 2.573 170 R HA 0.247 4.583 4.340 -0.007 0.000 0.224 170 R C 0.059 176.156 176.300 -0.340 0.000 0.904 170 R CA -0.095 55.748 56.100 -0.430 0.000 0.995 170 R CB 0.546 30.312 30.300 -0.889 0.000 1.430 170 R HN 0.242 nan 8.270 nan 0.000 0.631 171 H N -0.409 118.734 119.070 0.123 0.000 2.894 171 H HA 0.552 5.104 4.556 -0.007 0.000 0.368 171 H C -1.112 174.363 175.328 0.244 0.000 1.181 171 H CA -0.917 55.255 56.048 0.207 0.000 1.146 171 H CB 2.382 32.275 29.762 0.218 0.000 1.839 171 H HN -0.195 nan 8.280 nan 0.000 0.557 172 L N 1.284 122.796 121.223 0.481 0.000 2.381 172 L HA 0.612 4.948 4.340 -0.007 0.000 0.268 172 L C -0.632 176.435 176.870 0.328 0.000 0.997 172 L CA -0.639 54.356 54.840 0.258 0.000 0.818 172 L CB 2.196 44.337 42.059 0.136 0.000 1.310 172 L HN 0.434 nan 8.230 nan 0.000 0.416 173 R N 2.017 122.460 120.500 -0.095 0.000 2.628 173 R HA 0.756 5.092 4.340 -0.007 0.000 0.288 173 R C -1.645 174.454 176.300 -0.336 0.000 0.980 173 R CA -0.471 55.496 56.100 -0.221 0.000 0.891 173 R CB 2.241 32.063 30.300 -0.797 0.000 1.188 173 R HN 0.313 nan 8.270 nan 0.000 0.450 174 F N 1.643 121.598 119.950 0.008 0.000 2.613 174 F HA 0.526 5.048 4.527 -0.008 0.000 0.314 174 F C -0.563 175.282 175.800 0.074 0.000 1.075 174 F CA -1.001 57.044 58.000 0.076 0.000 0.945 174 F CB 1.684 40.730 39.000 0.078 0.000 1.310 174 F HN 0.042 nan 8.300 nan 0.000 0.467 175 L N 2.312 123.686 121.223 0.251 0.000 2.333 175 L HA 0.917 5.253 4.340 -0.007 0.000 0.280 175 L C -0.634 176.310 176.870 0.123 0.000 1.004 175 L CA -0.655 54.282 54.840 0.161 0.000 0.820 175 L CB 1.631 43.773 42.059 0.138 0.000 1.247 175 L HN 0.785 nan 8.230 nan 0.000 0.416 176 A N 1.770 124.654 122.820 0.107 0.000 2.594 176 A HA 0.430 4.745 4.320 -0.007 0.000 0.296 176 A C -1.750 175.882 177.584 0.081 0.000 1.061 176 A CA -0.636 51.449 52.037 0.079 0.000 0.689 176 A CB 1.679 20.714 19.000 0.058 0.000 1.280 176 A HN 0.606 nan 8.150 nan 0.000 0.406 177 D N 1.759 122.199 120.400 0.066 0.000 2.352 177 D HA 0.320 4.955 4.640 -0.007 0.000 0.245 177 D C 1.080 177.416 176.300 0.060 0.000 1.224 177 D CA 0.562 54.600 54.000 0.063 0.000 0.879 177 D CB 1.142 41.969 40.800 0.045 0.000 1.057 177 D HN 0.840 nan 8.370 nan 0.000 0.491 178 V N 1.627 121.587 119.914 0.077 0.000 3.621 178 V HA 0.118 4.234 4.120 -0.007 0.000 0.285 178 V C 1.401 177.502 176.094 0.012 0.000 1.346 178 V CA 1.028 63.373 62.300 0.075 0.000 1.104 178 V CB -0.226 31.704 31.823 0.178 0.000 0.913 178 V HN 0.602 nan 8.190 nan 0.000 0.432 179 T N -4.032 110.535 114.554 0.021 0.000 2.990 179 T HA 0.452 4.797 4.350 -0.007 0.000 0.249 179 T C 1.742 176.437 174.700 -0.008 0.000 1.039 179 T CA 1.042 63.142 62.100 0.001 0.000 1.036 179 T CB 0.557 69.438 68.868 0.023 0.000 0.994 179 T HN 1.510 nan 8.240 nan 0.000 0.489 180 G N 2.753 111.554 108.800 0.002 0.000 2.157 180 G HA2 -0.253 3.702 3.960 -0.007 0.000 0.239 180 G HA3 -0.253 3.702 3.960 -0.007 0.000 0.239 180 G C 0.453 175.355 174.900 0.003 0.000 0.982 180 G CA 0.463 45.562 45.100 -0.002 0.000 0.650 180 G HN 0.723 nan 8.290 nan 0.000 0.527 181 D N 0.198 120.604 120.400 0.009 0.000 2.349 181 D HA 0.345 4.981 4.640 -0.007 0.000 0.224 181 D C 1.890 178.196 176.300 0.009 0.000 1.029 181 D CA 0.820 54.825 54.000 0.008 0.000 0.879 181 D CB -0.660 40.146 40.800 0.010 0.000 0.906 181 D HN 1.623 nan 8.370 nan 0.000 0.528 182 G N -0.108 108.700 108.800 0.014 0.000 2.179 182 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.260 182 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.260 182 G C -0.013 174.899 174.900 0.020 0.000 0.977 182 G CA 0.364 45.472 45.100 0.014 0.000 0.641 182 G HN 0.420 nan 8.290 nan 0.000 0.533 183 L N 0.532 121.772 121.223 0.028 0.000 2.322 183 L HA 0.601 4.937 4.340 -0.007 0.000 0.279 183 L C 0.887 177.802 176.870 0.074 0.000 1.036 183 L CA -1.125 53.738 54.840 0.039 0.000 0.807 183 L CB 1.530 43.604 42.059 0.026 0.000 1.226 183 L HN -0.001 nan 8.230 nan 0.000 0.433 184 L N 3.235 124.516 121.223 0.097 0.000 2.360 184 L HA 0.185 4.521 4.340 -0.007 0.000 0.276 184 L C -0.149 176.870 176.870 0.249 0.000 1.121 184 L CA -0.085 54.840 54.840 0.143 0.000 0.845 184 L CB 0.256 42.401 42.059 0.142 0.000 1.143 184 L HN 0.550 nan 8.230 nan 0.000 0.452 185 D N 2.180 122.701 120.400 0.201 0.000 2.385 185 D HA 0.382 5.018 4.640 -0.007 0.000 0.254 185 D C -0.347 175.976 176.300 0.038 0.000 1.053 185 D CA -0.433 53.694 54.000 0.212 0.000 0.992 185 D CB 2.366 43.256 40.800 0.151 0.000 1.145 185 D HN 0.056 nan 8.370 nan 0.000 0.523 186 V N 1.026 120.819 119.914 -0.202 0.000 2.546 186 V HA 0.237 4.353 4.120 -0.007 0.000 0.284 186 V C 0.184 176.157 176.094 -0.203 0.000 1.050 186 V CA -0.535 61.538 62.300 -0.378 0.000 0.981 186 V CB 1.543 32.797 31.823 -0.948 0.000 0.990 186 V HN 0.232 nan 8.190 nan 0.000 0.474 187 V N 3.842 123.706 119.914 -0.083 0.000 2.407 187 V HA 0.751 4.867 4.120 -0.007 0.000 0.291 187 V C 0.504 176.678 176.094 0.132 0.000 1.018 187 V CA -0.325 61.975 62.300 0.001 0.000 0.842 187 V CB 1.561 33.379 31.823 -0.008 0.000 0.996 187 V HN 0.978 nan 8.190 nan 0.000 0.426 188 G N 3.439 112.360 108.800 0.202 0.000 2.544 188 G HA2 0.667 4.623 3.960 -0.007 0.000 0.313 188 G HA3 0.667 4.623 3.960 -0.007 0.000 0.313 188 G C -1.067 174.219 174.900 0.643 0.000 1.316 188 G CA -0.448 44.984 45.100 0.553 0.000 0.944 188 G HN 0.486 nan 8.290 nan 0.000 0.489 189 F N 2.858 123.141 119.950 0.556 0.000 2.368 189 F HA 0.453 4.975 4.527 -0.008 0.000 0.362 189 F C 1.275 177.275 175.800 0.332 0.000 1.137 189 F CA -0.318 57.895 58.000 0.355 0.000 1.161 189 F CB 1.556 40.703 39.000 0.245 0.000 1.265 189 F HN 0.580 nan 8.300 nan 0.000 0.530 190 G N 1.770 110.707 108.800 0.227 0.000 2.630 190 G HA2 0.110 4.066 3.960 -0.007 0.000 0.223 190 G HA3 0.110 4.066 3.960 -0.007 0.000 0.223 190 G C 0.644 175.424 174.900 -0.200 0.000 1.434 190 G CA -0.169 44.639 45.100 -0.486 0.000 1.057 190 G HN 0.499 nan 8.290 nan 0.000 0.570 191 E N -0.664 119.331 120.200 -0.342 0.000 2.072 191 E HA -0.022 4.324 4.350 -0.007 0.000 0.190 191 E C 1.656 178.274 176.600 0.030 0.000 0.982 191 E CA 1.502 57.898 56.400 -0.007 0.000 0.803 191 E CB 0.133 29.808 29.700 -0.042 0.000 0.755 191 E HN 0.418 nan 8.360 nan 0.000 0.453 192 N N -1.091 117.604 118.700 -0.009 0.000 2.129 192 N HA 0.085 4.820 4.740 -0.007 0.000 0.222 192 N C -0.616 174.851 175.510 -0.071 0.000 1.303 192 N CA 0.065 53.108 53.050 -0.013 0.000 0.897 192 N CB 1.032 39.510 38.487 -0.014 0.000 1.093 192 N HN 0.046 nan 8.380 nan 0.000 0.501 193 Q N 0.733 120.448 119.800 -0.142 0.000 2.379 193 Q HA 0.378 4.714 4.340 -0.007 0.000 0.278 193 Q C -0.657 175.111 176.000 -0.387 0.000 1.068 193 Q CA -0.605 54.986 55.803 -0.354 0.000 0.816 193 Q CB 3.133 31.450 28.738 -0.702 0.000 1.387 193 Q HN -0.192 nan 8.270 nan 0.000 0.413 194 V N 2.287 121.959 119.914 -0.403 0.000 2.555 194 V HA 0.223 4.339 4.120 -0.007 0.000 0.286 194 V C -0.717 175.115 176.094 -0.436 0.000 1.044 194 V CA 0.010 62.034 62.300 -0.461 0.000 1.026 194 V CB -0.329 31.058 31.823 -0.727 0.000 0.981 194 V HN 0.543 nan 8.190 nan 0.000 0.480 195 Y N 4.172 124.485 120.300 0.021 0.000 2.487 195 Y HA 0.658 5.204 4.550 -0.007 0.000 0.337 195 Y C 0.080 176.061 175.900 0.135 0.000 1.076 195 Y CA -1.116 57.075 58.100 0.152 0.000 1.115 195 Y CB 1.721 40.397 38.460 0.360 0.000 1.235 195 Y HN 0.324 nan 8.280 nan 0.000 0.468 196 I N 2.166 122.927 120.570 0.318 0.000 2.465 196 I HA 0.559 4.725 4.170 -0.007 0.000 0.291 196 I C -0.551 175.726 176.117 0.268 0.000 1.014 196 I CA -1.007 60.423 61.300 0.218 0.000 1.093 196 I CB 1.405 39.520 38.000 0.191 0.000 1.267 196 I HN 0.703 nan 8.210 nan 0.000 0.431 197 A N 6.856 129.782 122.820 0.176 0.000 2.291 197 A HA 0.566 4.882 4.320 -0.007 0.000 0.311 197 A C 0.030 177.743 177.584 0.215 0.000 1.224 197 A CA -0.710 51.451 52.037 0.207 0.000 0.821 197 A CB 0.828 19.966 19.000 0.229 0.000 1.172 197 A HN 0.765 nan 8.150 nan 0.000 0.494 198 R N 2.679 123.322 120.500 0.238 0.000 2.491 198 R HA 0.063 4.398 4.340 -0.007 0.000 0.283 198 R C -0.039 176.452 176.300 0.319 0.000 1.072 198 R CA -0.417 55.823 56.100 0.233 0.000 1.048 198 R CB 0.413 30.801 30.300 0.147 0.000 0.983 198 R HN 0.821 nan 8.270 nan 0.000 0.450 199 N N 1.692 120.563 118.700 0.285 0.000 2.447 199 N HA -0.064 4.672 4.740 -0.007 0.000 0.263 199 N C -0.097 175.398 175.510 -0.026 0.000 1.226 199 N CA 0.506 53.593 53.050 0.061 0.000 0.906 199 N CB 1.142 39.656 38.487 0.046 0.000 1.060 199 N HN 0.516 nan 8.380 nan 0.000 0.468 200 S N 2.229 117.853 115.700 -0.126 0.000 2.489 200 S HA 0.114 4.580 4.470 -0.007 0.000 0.228 200 S C 1.343 175.900 174.600 -0.071 0.000 0.995 200 S CA 0.714 58.871 58.200 -0.072 0.000 0.934 200 S CB 0.015 63.165 63.200 -0.084 0.000 0.771 200 S HN 0.904 nan 8.310 nan 0.000 0.522 201 G N 1.595 110.335 108.800 -0.100 0.000 2.397 201 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.211 201 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.211 201 G C 0.442 175.283 174.900 -0.098 0.000 1.077 201 G CA -0.002 45.052 45.100 -0.077 0.000 0.649 201 G HN 0.430 nan 8.290 nan 0.000 0.511 202 N N 1.736 120.368 118.700 -0.114 0.000 2.320 202 N HA 0.419 5.155 4.740 -0.007 0.000 0.237 202 N C 1.432 176.869 175.510 -0.121 0.000 1.129 202 N CA 1.265 54.257 53.050 -0.097 0.000 0.854 202 N CB 0.312 38.756 38.487 -0.072 0.000 1.083 202 N HN 1.570 nan 8.380 nan 0.000 0.504 203 G N 0.545 109.235 108.800 -0.183 0.000 2.143 203 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.248 203 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.248 203 G C 0.302 175.050 174.900 -0.252 0.000 0.991 203 G CA 0.928 45.910 45.100 -0.197 0.000 0.689 203 G HN 0.514 nan 8.290 nan 0.000 0.522 204 T N -2.520 111.832 114.554 -0.336 0.000 2.864 204 T HA 0.816 5.161 4.350 -0.007 0.000 0.289 204 T C -0.551 173.813 174.700 -0.562 0.000 1.082 204 T CA -1.067 60.848 62.100 -0.308 0.000 1.009 204 T CB 2.334 71.134 68.868 -0.113 0.000 1.234 204 T HN 0.442 nan 8.240 nan 0.000 0.526 205 F N 0.481 120.430 119.950 -0.002 0.000 2.538 205 F HA 0.533 5.056 4.527 -0.007 0.000 0.325 205 F C 0.670 176.490 175.800 0.034 0.000 1.066 205 F CA -1.113 56.898 58.000 0.019 0.000 0.946 205 F CB 1.849 40.863 39.000 0.023 0.000 1.199 205 F HN 0.408 nan 8.300 nan 0.000 0.473 206 Q N 1.816 121.753 119.800 0.228 0.000 2.417 206 Q HA 0.268 4.604 4.340 -0.007 0.000 0.241 206 Q C -2.304 173.802 176.000 0.177 0.000 1.008 206 Q CA -1.715 54.181 55.803 0.155 0.000 0.901 206 Q CB 0.260 29.075 28.738 0.127 0.000 1.259 206 Q HN 0.228 nan 8.270 nan 0.000 0.489 207 P HA -0.042 nan 4.420 nan 0.000 0.266 207 P C -0.982 176.404 177.300 0.144 0.000 1.193 207 P CA 0.262 63.427 63.100 0.108 0.000 0.770 207 P CB 0.354 32.095 31.700 0.068 0.000 0.836 208 A N 2.362 125.257 122.820 0.126 0.000 2.462 208 A HA 0.266 4.581 4.320 -0.007 0.000 0.243 208 A C 0.203 177.931 177.584 0.241 0.000 1.076 208 A CA 0.322 52.483 52.037 0.207 0.000 0.773 208 A CB -0.288 18.706 19.000 -0.010 0.000 1.010 208 A HN 0.500 nan 8.150 nan 0.000 0.493 209 Q N 1.340 121.332 119.800 0.320 0.000 2.325 209 Q HA 0.591 4.927 4.340 -0.007 0.000 0.270 209 Q C -0.420 175.740 176.000 0.267 0.000 1.020 209 Q CA -0.003 55.953 55.803 0.256 0.000 0.785 209 Q CB 1.561 30.401 28.738 0.170 0.000 1.259 209 Q HN 1.060 nan 8.270 nan 0.000 0.452 210 A N 3.271 126.179 122.820 0.147 0.000 2.488 210 A HA 0.413 4.729 4.320 -0.007 0.000 0.249 210 A C 0.685 178.196 177.584 -0.121 0.000 1.083 210 A CA 0.314 52.204 52.037 -0.246 0.000 0.768 210 A CB 0.054 18.876 19.000 -0.297 0.000 1.017 210 A HN 1.070 nan 8.150 nan 0.000 0.496 211 V N 0.943 120.757 119.914 -0.166 0.000 3.572 211 V HA 0.381 4.497 4.120 -0.007 0.000 0.260 211 V C 0.171 176.232 176.094 -0.055 0.000 1.324 211 V CA 0.263 62.541 62.300 -0.036 0.000 1.068 211 V CB -0.357 31.520 31.823 0.090 0.000 0.837 211 V HN 0.536 nan 8.190 nan 0.000 0.450 212 V N 1.902 121.722 119.914 -0.157 0.000 2.655 212 V HA 0.386 4.502 4.120 -0.007 0.000 0.301 212 V C -0.604 175.404 176.094 -0.144 0.000 1.082 212 V CA -0.410 61.825 62.300 -0.109 0.000 0.899 212 V CB 1.581 33.354 31.823 -0.084 0.000 1.014 212 V HN 0.467 nan 8.190 nan 0.000 0.429 213 N N 4.647 123.282 118.700 -0.107 0.000 3.298 213 N HA 0.189 4.924 4.740 -0.007 0.000 0.292 213 N C -0.444 175.003 175.510 -0.104 0.000 1.271 213 N CA 0.079 53.067 53.050 -0.103 0.000 1.184 213 N CB 0.122 38.564 38.487 -0.074 0.000 1.452 213 N HN 0.750 nan 8.380 nan 0.000 0.534 214 N N 0.470 119.093 118.700 -0.129 0.000 3.261 214 N HA 0.163 4.899 4.740 -0.007 0.000 0.248 214 N C -0.629 174.735 175.510 -0.244 0.000 1.498 214 N CA -0.305 52.605 53.050 -0.234 0.000 0.884 214 N CB 0.404 38.635 38.487 -0.426 0.000 1.428 214 N HN 0.133 nan 8.380 nan 0.000 0.517 215 F N -1.717 117.869 119.950 -0.606 0.000 2.953 215 F HA -0.272 4.251 4.527 -0.006 0.000 0.292 215 F C 0.117 175.660 175.800 -0.427 0.000 0.747 215 F CA 0.134 57.382 58.000 -1.253 0.000 1.222 215 F CB -1.892 36.761 39.000 -0.580 0.000 1.457 215 F HN 0.307 nan 8.300 nan 0.000 0.383 216 C N -0.260 119.077 119.300 0.062 0.000 2.848 216 C HA 0.567 5.023 4.460 -0.007 0.000 0.317 216 C C 2.083 177.258 174.990 0.309 0.000 1.260 216 C CA -0.737 58.429 59.018 0.246 0.000 1.656 216 C CB 1.291 29.127 27.740 0.160 0.000 2.174 216 C HN 0.430 nan 8.230 nan 0.000 0.479 217 I N 1.380 122.111 120.570 0.268 0.000 2.335 217 I HA -0.084 4.082 4.170 -0.007 0.000 0.251 217 I C 1.946 178.146 176.117 0.139 0.000 1.129 217 I CA 2.271 63.693 61.300 0.204 0.000 1.402 217 I CB -0.050 38.030 38.000 0.134 0.000 1.069 217 I HN 0.920 nan 8.210 nan 0.000 0.424 218 G N -0.191 108.680 108.800 0.118 0.000 3.088 218 G HA2 0.422 4.378 3.960 -0.007 0.000 0.217 218 G HA3 0.422 4.378 3.960 -0.007 0.000 0.217 218 G C 0.372 175.308 174.900 0.059 0.000 1.159 218 G CA 0.450 45.592 45.100 0.070 0.000 0.760 218 G HN 0.453 nan 8.290 nan 0.000 0.550 219 A N -0.468 122.407 122.820 0.092 0.000 2.855 219 A HA 0.610 4.925 4.320 -0.007 0.000 0.313 219 A C 0.907 178.571 177.584 0.133 0.000 1.173 219 A CA 0.366 52.441 52.037 0.063 0.000 0.753 219 A CB 0.017 19.029 19.000 0.019 0.000 1.200 219 A HN 1.405 nan 8.150 nan 0.000 0.442 220 G N 0.339 109.194 108.800 0.092 0.000 2.176 220 G HA2 0.196 4.152 3.960 -0.007 0.000 0.232 220 G HA3 0.196 4.152 3.960 -0.007 0.000 0.232 220 G C 1.536 176.399 174.900 -0.061 0.000 0.986 220 G CA 0.802 45.945 45.100 0.072 0.000 0.643 220 G HN 2.584 nan 8.290 nan 0.000 0.522 221 G N -1.443 107.373 108.800 0.026 0.000 2.176 221 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.252 221 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.252 221 G C 0.237 175.088 174.900 -0.082 0.000 1.024 221 G CA 0.501 45.573 45.100 -0.047 0.000 0.755 221 G HN 1.167 nan 8.290 nan 0.000 0.507 222 W N 1.289 122.573 121.300 -0.027 0.000 2.388 222 W HA 0.543 5.199 4.660 -0.007 0.000 0.308 222 W C 1.092 177.758 176.519 0.245 0.000 1.263 222 W CA 0.352 57.742 57.345 0.074 0.000 1.286 222 W CB 0.793 30.316 29.460 0.105 0.000 1.294 222 W HN 0.424 nan 8.180 nan 0.000 0.493 223 T N 1.110 116.040 114.554 0.626 0.000 2.918 223 T HA 0.358 4.703 4.350 -0.007 0.000 0.286 223 T C 0.935 175.773 174.700 0.229 0.000 1.026 223 T CA -0.863 61.426 62.100 0.315 0.000 1.031 223 T CB 1.401 70.373 68.868 0.174 0.000 1.046 223 T HN 0.238 nan 8.240 nan 0.000 0.479 224 I N 2.098 122.750 120.570 0.137 0.000 2.361 224 I HA -0.117 4.049 4.170 -0.007 0.000 0.251 224 I C 2.714 178.864 176.117 0.054 0.000 1.133 224 I CA 1.626 62.986 61.300 0.100 0.000 1.413 224 I CB -1.458 36.578 38.000 0.060 0.000 1.073 224 I HN 0.918 nan 8.210 nan 0.000 0.424 225 S N 0.431 116.140 115.700 0.014 0.000 2.489 225 S HA 0.180 4.646 4.470 -0.007 0.000 0.228 225 S C 1.647 176.198 174.600 -0.080 0.000 0.995 225 S CA 0.630 58.817 58.200 -0.023 0.000 0.934 225 S CB 0.157 63.342 63.200 -0.026 0.000 0.771 225 S HN 0.398 nan 8.310 nan 0.000 0.522 226 A N 0.177 122.886 122.820 -0.185 0.000 2.425 226 A HA 0.391 4.707 4.320 -0.007 0.000 0.201 226 A C 0.089 177.405 177.584 -0.446 0.000 1.431 226 A CA -0.329 51.466 52.037 -0.404 0.000 1.066 226 A CB 0.240 18.831 19.000 -0.682 0.000 1.318 226 A HN 0.600 nan 8.150 nan 0.000 0.534 227 H N 1.069 120.243 119.070 0.173 0.000 2.448 227 H HA 0.346 4.898 4.556 -0.007 0.000 0.237 227 H C -2.914 172.669 175.328 0.426 0.000 1.391 227 H CA -1.961 54.258 56.048 0.286 0.000 1.477 227 H CB 0.690 30.580 29.762 0.214 0.000 1.520 227 H HN 0.199 nan 8.280 nan 0.000 0.502 228 P HA 0.093 nan 4.420 nan 0.000 0.269 228 P C -0.166 177.400 177.300 0.443 0.000 1.209 228 P CA -0.097 63.229 63.100 0.377 0.000 0.776 228 P CB 1.237 33.112 31.700 0.292 0.000 0.876 229 R N 0.764 121.379 120.500 0.192 0.000 2.750 229 R HA 0.685 5.021 4.340 -0.007 0.000 0.281 229 R C -0.522 175.763 176.300 -0.024 0.000 0.972 229 R CA -1.017 55.041 56.100 -0.069 0.000 0.912 229 R CB 2.167 32.126 30.300 -0.569 0.000 1.187 229 R HN 0.367 nan 8.270 nan 0.000 0.464 230 V N -1.305 118.524 119.914 -0.142 0.000 3.078 230 V HA 0.756 4.872 4.120 -0.007 0.000 0.311 230 V C -0.965 174.898 176.094 -0.385 0.000 1.138 230 V CA -0.843 61.387 62.300 -0.116 0.000 1.007 230 V CB 2.333 34.189 31.823 0.054 0.000 1.045 230 V HN 0.402 nan 8.190 nan 0.000 0.432 231 V N 2.024 121.650 119.914 -0.480 0.000 2.448 231 V HA 0.984 5.100 4.120 -0.007 0.000 0.295 231 V C 0.300 176.309 176.094 -0.142 0.000 1.025 231 V CA 0.419 62.489 62.300 -0.384 0.000 0.859 231 V CB 0.985 32.445 31.823 -0.605 0.000 0.988 231 V HN 1.663 nan 8.190 nan 0.000 0.431 232 A N 3.175 125.952 122.820 -0.070 0.000 2.594 232 A HA 0.598 4.914 4.320 -0.007 0.000 0.296 232 A C -1.320 176.273 177.584 0.014 0.000 1.061 232 A CA -0.664 51.369 52.037 -0.006 0.000 0.689 232 A CB 1.491 20.500 19.000 0.016 0.000 1.280 232 A HN 0.723 nan 8.150 nan 0.000 0.406 233 D N 1.475 121.888 120.400 0.023 0.000 2.346 233 D HA 0.328 4.964 4.640 -0.007 0.000 0.260 233 D C 0.557 176.871 176.300 0.024 0.000 1.252 233 D CA 0.161 54.173 54.000 0.021 0.000 0.895 233 D CB 0.331 41.140 40.800 0.015 0.000 1.097 233 D HN 0.384 nan 8.370 nan 0.000 0.489 234 L N 2.851 124.088 121.223 0.022 0.000 2.607 234 L HA 0.112 4.448 4.340 -0.007 0.000 0.228 234 L C 1.732 178.582 176.870 -0.033 0.000 1.123 234 L CA 0.459 55.305 54.840 0.011 0.000 0.890 234 L CB 0.036 42.118 42.059 0.039 0.000 1.103 234 L HN 0.508 nan 8.230 nan 0.000 0.468 235 T N -5.769 108.770 114.554 -0.025 0.000 2.969 235 T HA 0.289 4.635 4.350 -0.007 0.000 0.258 235 T C 1.357 176.038 174.700 -0.031 0.000 0.962 235 T CA 0.573 62.650 62.100 -0.038 0.000 0.903 235 T CB 1.108 69.956 68.868 -0.034 0.000 1.177 235 T HN 0.242 nan 8.240 nan 0.000 0.511 236 G N 2.822 111.610 108.800 -0.020 0.000 2.175 236 G HA2 -0.240 3.715 3.960 -0.007 0.000 0.244 236 G HA3 -0.240 3.715 3.960 -0.007 0.000 0.244 236 G C 0.414 175.306 174.900 -0.015 0.000 0.982 236 G CA 0.442 45.532 45.100 -0.016 0.000 0.641 236 G HN 0.737 nan 8.290 nan 0.000 0.527 237 D N -0.097 120.293 120.400 -0.017 0.000 2.328 237 D HA 0.188 4.824 4.640 -0.007 0.000 0.226 237 D C 1.453 177.745 176.300 -0.013 0.000 1.066 237 D CA 0.262 54.252 54.000 -0.018 0.000 0.861 237 D CB -0.286 40.499 40.800 -0.025 0.000 0.912 237 D HN 0.623 nan 8.370 nan 0.000 0.521 238 R N -1.334 119.162 120.500 -0.007 0.000 3.840 238 R HA -0.162 4.174 4.340 -0.007 0.000 0.464 238 R C -0.353 175.949 176.300 0.003 0.000 0.986 238 R CA 1.100 57.200 56.100 0.000 0.000 1.305 238 R CB -1.827 28.474 30.300 0.001 0.000 1.950 238 R HN 0.274 nan 8.270 nan 0.000 0.526 239 K N 1.313 121.710 120.400 -0.005 0.000 2.201 239 K HA 0.559 4.874 4.320 -0.007 0.000 0.278 239 K C 0.157 176.764 176.600 0.012 0.000 1.027 239 K CA 0.180 56.464 56.287 -0.005 0.000 0.909 239 K CB 1.438 33.916 32.500 -0.037 0.000 1.062 239 K HN 0.196 nan 8.250 nan 0.000 0.465 240 A N 3.648 126.493 122.820 0.041 0.000 2.440 240 A HA 0.122 4.438 4.320 -0.007 0.000 0.251 240 A C -0.313 177.358 177.584 0.145 0.000 1.089 240 A CA -0.236 51.840 52.037 0.064 0.000 0.779 240 A CB 0.247 19.276 19.000 0.049 0.000 1.022 240 A HN 0.696 nan 8.150 nan 0.000 0.492 241 D N 0.593 121.062 120.400 0.116 0.000 2.494 241 D HA 0.557 5.193 4.640 -0.007 0.000 0.259 241 D C -0.573 175.747 176.300 0.033 0.000 1.109 241 D CA -0.065 54.047 54.000 0.187 0.000 1.040 241 D CB 1.435 42.301 40.800 0.109 0.000 1.175 241 D HN 0.413 nan 8.370 nan 0.000 0.584 242 I N 1.122 121.661 120.570 -0.052 0.000 2.378 242 I HA 0.349 4.515 4.170 -0.007 0.000 0.291 242 I C -0.593 175.352 176.117 -0.287 0.000 0.992 242 I CA -0.626 60.484 61.300 -0.316 0.000 1.154 242 I CB 1.947 39.562 38.000 -0.641 0.000 1.315 242 I HN -0.000 nan 8.210 nan 0.000 0.448 243 L N 5.638 126.668 121.223 -0.322 0.000 2.386 243 L HA 0.898 5.234 4.340 -0.007 0.000 0.271 243 L C -0.547 176.131 176.870 -0.321 0.000 0.993 243 L CA -0.167 54.520 54.840 -0.255 0.000 0.819 243 L CB 1.936 43.866 42.059 -0.215 0.000 1.294 243 L HN 0.676 nan 8.230 nan 0.000 0.414 244 G N 2.846 111.586 108.800 -0.100 0.000 2.617 244 G HA2 0.537 4.492 3.960 -0.007 0.000 0.306 244 G HA3 0.537 4.492 3.960 -0.007 0.000 0.306 244 G C -1.599 173.489 174.900 0.314 0.000 1.360 244 G CA -0.413 44.787 45.100 0.167 0.000 0.983 244 G HN 0.379 nan 8.290 nan 0.000 0.496 245 F N 2.484 122.756 119.950 0.537 0.000 2.377 245 F HA 0.477 4.999 4.527 -0.008 0.000 0.360 245 F C 1.197 177.241 175.800 0.407 0.000 1.147 245 F CA -0.132 58.091 58.000 0.372 0.000 1.170 245 F CB 1.332 40.450 39.000 0.197 0.000 1.339 245 F HN 0.577 nan 8.300 nan 0.000 0.552 246 G N 1.394 110.435 108.800 0.402 0.000 2.630 246 G HA2 0.341 4.297 3.960 -0.007 0.000 0.223 246 G HA3 0.341 4.297 3.960 -0.007 0.000 0.223 246 G C 0.851 175.772 174.900 0.035 0.000 1.434 246 G CA -0.431 44.542 45.100 -0.212 0.000 1.057 246 G HN 0.265 nan 8.290 nan 0.000 0.570 247 V N 0.695 120.535 119.914 -0.125 0.000 2.300 247 V HA 0.028 4.144 4.120 -0.007 0.000 0.241 247 V C 3.188 179.337 176.094 0.091 0.000 1.034 247 V CA 2.211 64.521 62.300 0.018 0.000 1.021 247 V CB -0.669 31.115 31.823 -0.064 0.000 0.662 247 V HN 0.709 nan 8.190 nan 0.000 0.458 248 A N -1.198 121.696 122.820 0.123 0.000 2.067 248 A HA 0.459 4.775 4.320 -0.007 0.000 0.217 248 A C 1.251 178.857 177.584 0.037 0.000 1.156 248 A CA 1.589 53.674 52.037 0.081 0.000 0.683 248 A CB -0.273 18.774 19.000 0.079 0.000 0.808 248 A HN 0.843 nan 8.150 nan 0.000 0.455 249 G N -2.332 106.508 108.800 0.067 0.000 2.441 249 G HA2 0.317 4.272 3.960 -0.007 0.000 0.222 249 G HA3 0.317 4.272 3.960 -0.007 0.000 0.222 249 G C -1.262 173.670 174.900 0.053 0.000 1.254 249 G CA -0.058 45.060 45.100 0.030 0.000 0.959 249 G HN 0.456 nan 8.290 nan 0.000 0.474 250 V N 1.352 121.231 119.914 -0.059 0.000 2.406 250 V HA 0.550 4.666 4.120 -0.007 0.000 0.272 250 V C -0.806 175.217 176.094 -0.118 0.000 1.043 250 V CA -0.218 62.025 62.300 -0.094 0.000 0.915 250 V CB 0.392 32.052 31.823 -0.272 0.000 0.988 250 V HN 0.496 nan 8.190 nan 0.000 0.466 251 Y N 2.747 123.148 120.300 0.169 0.000 2.387 251 Y HA 0.638 5.183 4.550 -0.007 0.000 0.336 251 Y C 0.789 176.862 175.900 0.289 0.000 1.067 251 Y CA -0.558 57.694 58.100 0.252 0.000 1.114 251 Y CB 2.171 40.837 38.460 0.343 0.000 1.208 251 Y HN 0.719 nan 8.280 nan 0.000 0.458 252 T N -1.379 113.421 114.554 0.410 0.000 2.916 252 T HA 0.667 5.013 4.350 -0.007 0.000 0.292 252 T C -0.791 174.137 174.700 0.380 0.000 1.055 252 T CA -1.034 61.263 62.100 0.328 0.000 1.009 252 T CB 1.780 70.774 68.868 0.209 0.000 1.118 252 T HN 0.498 nan 8.240 nan 0.000 0.497 253 S N 1.431 117.309 115.700 0.296 0.000 2.707 253 S HA 0.559 5.025 4.470 -0.007 0.000 0.303 253 S C -0.759 174.016 174.600 0.291 0.000 1.132 253 S CA -0.903 57.472 58.200 0.292 0.000 1.046 253 S CB 0.110 63.514 63.200 0.341 0.000 1.004 253 S HN 0.716 nan 8.310 nan 0.000 0.483 254 L N 4.310 125.666 121.223 0.221 0.000 2.331 254 L HA 0.400 4.735 4.340 -0.007 0.000 0.278 254 L C 0.974 177.877 176.870 0.056 0.000 1.106 254 L CA -0.852 54.073 54.840 0.142 0.000 0.824 254 L CB 0.479 42.574 42.059 0.059 0.000 1.142 254 L HN 0.657 nan 8.230 nan 0.000 0.443 255 N N 2.590 121.220 118.700 -0.118 0.000 2.359 255 N HA -0.097 4.638 4.740 -0.007 0.000 0.261 255 N C 0.657 175.969 175.510 -0.330 0.000 1.267 255 N CA 0.256 52.946 53.050 -0.601 0.000 0.864 255 N CB 0.627 38.849 38.487 -0.441 0.000 1.063 255 N HN 0.524 nan 8.380 nan 0.000 0.474 256 N N 2.525 121.014 118.700 -0.351 0.000 2.520 256 N HA -0.036 4.700 4.740 -0.007 0.000 0.185 256 N C 1.108 176.525 175.510 -0.155 0.000 1.068 256 N CA 1.044 53.983 53.050 -0.185 0.000 0.911 256 N CB 0.074 38.474 38.487 -0.146 0.000 0.961 256 N HN 0.817 nan 8.380 nan 0.000 0.446 257 G N 0.879 109.562 108.800 -0.195 0.000 2.211 257 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.201 257 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.201 257 G C 0.324 175.150 174.900 -0.122 0.000 0.997 257 G CA 0.224 45.244 45.100 -0.133 0.000 0.652 257 G HN 0.508 nan 8.290 nan 0.000 0.500 258 N N 0.117 118.727 118.700 -0.150 0.000 2.241 258 N HA 0.446 5.182 4.740 -0.007 0.000 0.238 258 N C 1.376 176.823 175.510 -0.104 0.000 1.244 258 N CA 0.610 53.600 53.050 -0.099 0.000 0.880 258 N CB 0.248 38.694 38.487 -0.068 0.000 1.179 258 N HN 1.564 nan 8.380 nan 0.000 0.513 259 G N -0.025 108.656 108.800 -0.198 0.000 2.143 259 G HA2 -0.286 3.669 3.960 -0.007 0.000 0.248 259 G HA3 -0.286 3.669 3.960 -0.007 0.000 0.248 259 G C 0.069 174.903 174.900 -0.111 0.000 0.991 259 G CA 0.714 45.732 45.100 -0.137 0.000 0.689 259 G HN 0.880 nan 8.290 nan 0.000 0.522 260 T N -2.175 112.223 114.554 -0.259 0.000 2.950 260 T HA 0.817 5.162 4.350 -0.007 0.000 0.288 260 T C -0.494 173.954 174.700 -0.420 0.000 1.035 260 T CA -0.962 61.071 62.100 -0.112 0.000 1.028 260 T CB 2.410 71.256 68.868 -0.037 0.000 1.109 260 T HN 0.432 nan 8.240 nan 0.000 0.514 261 F N -0.512 119.428 119.950 -0.017 0.000 2.576 261 F HA 0.677 5.200 4.527 -0.008 0.000 0.313 261 F C 0.972 176.774 175.800 0.003 0.000 1.078 261 F CA -0.679 57.314 58.000 -0.012 0.000 0.921 261 F CB 2.219 41.204 39.000 -0.025 0.000 1.232 261 F HN 1.033 nan 8.300 nan 0.000 0.459 262 G N 0.469 109.366 108.800 0.162 0.000 2.535 262 G HA2 0.539 4.495 3.960 -0.007 0.000 0.282 262 G HA3 0.539 4.495 3.960 -0.007 0.000 0.282 262 G C -0.561 174.418 174.900 0.132 0.000 1.350 262 G CA -0.450 44.715 45.100 0.107 0.000 1.039 262 G HN 0.880 nan 8.290 nan 0.000 0.509 263 A N -1.457 121.420 122.820 0.095 0.000 2.466 263 A HA 0.426 4.742 4.320 -0.007 0.000 0.238 263 A C 0.284 177.941 177.584 0.123 0.000 1.074 263 A CA -0.141 51.949 52.037 0.088 0.000 0.774 263 A CB 0.246 19.286 19.000 0.066 0.000 1.015 263 A HN 0.788 nan 8.150 nan 0.000 0.498 264 V N 2.960 122.935 119.914 0.102 0.000 2.461 264 V HA 0.192 4.308 4.120 -0.007 0.000 0.275 264 V C 0.089 176.292 176.094 0.181 0.000 1.047 264 V CA -0.024 62.355 62.300 0.131 0.000 0.955 264 V CB 0.375 32.164 31.823 -0.056 0.000 0.988 264 V HN 0.921 nan 8.190 nan 0.000 0.471 265 N N 3.426 122.271 118.700 0.242 0.000 2.258 265 N HA 0.519 5.254 4.740 -0.007 0.000 0.299 265 N C -1.039 174.554 175.510 0.139 0.000 1.047 265 N CA -0.818 52.343 53.050 0.186 0.000 0.814 265 N CB 2.157 40.715 38.487 0.119 0.000 1.413 265 N HN 0.560 nan 8.380 nan 0.000 0.478 266 L N 3.347 124.533 121.223 -0.060 0.000 2.433 266 L HA 0.162 4.498 4.340 -0.007 0.000 0.275 266 L C 0.632 177.404 176.870 -0.163 0.000 1.128 266 L CA 0.297 54.868 54.840 -0.449 0.000 0.875 266 L CB 0.548 42.308 42.059 -0.497 0.000 1.171 266 L HN 0.648 nan 8.230 nan 0.000 0.463 267 V N 3.311 123.161 119.914 -0.107 0.000 3.645 267 V HA 0.427 4.543 4.120 -0.007 0.000 0.275 267 V C -0.104 176.025 176.094 0.058 0.000 1.356 267 V CA -0.077 62.248 62.300 0.041 0.000 1.051 267 V CB 0.493 32.421 31.823 0.176 0.000 0.828 267 V HN 0.557 nan 8.190 nan 0.000 0.441 268 L N 0.566 121.768 121.223 -0.034 0.000 2.588 268 L HA 0.522 4.858 4.340 -0.007 0.000 0.263 268 L C -0.526 176.316 176.870 -0.047 0.000 0.935 268 L CA -0.409 54.427 54.840 -0.005 0.000 0.891 268 L CB 2.147 44.205 42.059 -0.001 0.000 1.318 268 L HN -0.021 nan 8.230 nan 0.000 0.409 269 K N 3.614 123.993 120.400 -0.035 0.000 2.758 269 K HA 0.333 4.649 4.320 -0.007 0.000 0.250 269 K C -0.944 175.627 176.600 -0.049 0.000 1.268 269 K CA -0.139 56.122 56.287 -0.044 0.000 1.228 269 K CB -0.046 32.433 32.500 -0.035 0.000 1.715 269 K HN 0.530 nan 8.250 nan 0.000 0.334 270 D N -0.618 119.750 120.400 -0.054 0.000 2.665 270 D HA 0.224 4.860 4.640 -0.007 0.000 0.287 270 D C -0.156 176.073 176.300 -0.118 0.000 1.266 270 D CA -0.592 53.303 54.000 -0.174 0.000 0.830 270 D CB 0.744 41.307 40.800 -0.395 0.000 1.356 270 D HN 0.133 nan 8.370 nan 0.000 0.437 271 F N -1.454 118.250 119.950 -0.410 0.000 2.914 271 F HA -0.131 4.392 4.527 -0.006 0.000 0.304 271 F C 0.750 176.325 175.800 -0.375 0.000 0.712 271 F CA 1.039 58.456 58.000 -0.971 0.000 1.211 271 F CB -1.546 37.130 39.000 -0.540 0.000 1.515 271 F HN 0.290 nan 8.300 nan 0.000 0.350 272 G N -0.583 108.268 108.800 0.085 0.000 2.552 272 G HA2 0.514 4.470 3.960 -0.007 0.000 0.324 272 G HA3 0.514 4.470 3.960 -0.007 0.000 0.324 272 G C 0.658 175.727 174.900 0.282 0.000 1.217 272 G CA -0.159 45.076 45.100 0.226 0.000 0.989 272 G HN -0.007 nan 8.290 nan 0.000 0.490 273 V N 0.735 120.793 119.914 0.239 0.000 2.332 273 V HA -0.213 3.903 4.120 -0.007 0.000 0.248 273 V C 2.680 178.859 176.094 0.141 0.000 1.055 273 V CA 1.977 64.391 62.300 0.190 0.000 1.038 273 V CB -0.476 31.439 31.823 0.154 0.000 0.651 273 V HN 0.617 nan 8.190 nan 0.000 0.450 274 N N 0.203 118.973 118.700 0.117 0.000 2.289 274 N HA -0.107 4.629 4.740 -0.007 0.000 0.184 274 N C 1.799 177.350 175.510 0.069 0.000 1.016 274 N CA 1.524 54.619 53.050 0.074 0.000 0.872 274 N CB -0.271 38.248 38.487 0.054 0.000 0.973 274 N HN 0.419 nan 8.380 nan 0.000 0.433 275 S N -1.054 114.718 115.700 0.121 0.000 2.593 275 S HA 0.265 4.731 4.470 -0.007 0.000 0.217 275 S C 1.277 175.911 174.600 0.056 0.000 0.966 275 S CA 0.435 58.702 58.200 0.111 0.000 0.914 275 S CB 0.299 63.610 63.200 0.186 0.000 0.776 275 S HN 0.562 nan 8.310 nan 0.000 0.523 276 G N 0.578 109.417 108.800 0.065 0.000 2.157 276 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.239 276 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.239 276 G C -0.234 174.650 174.900 -0.026 0.000 0.982 276 G CA -0.557 44.523 45.100 -0.034 0.000 0.650 276 G HN 0.447 nan 8.290 nan 0.000 0.527 277 W N 1.288 122.607 121.300 0.032 0.000 2.266 277 W HA 0.756 5.412 4.660 -0.007 0.000 0.317 277 W C 0.751 177.388 176.519 0.197 0.000 1.310 277 W CA -0.330 57.100 57.345 0.141 0.000 1.207 277 W CB 0.649 30.140 29.460 0.052 0.000 1.199 277 W HN -0.033 nan 8.180 nan 0.000 0.544 278 R N 2.401 123.191 120.500 0.482 0.000 2.628 278 R HA 0.253 4.589 4.340 -0.007 0.000 0.288 278 R C 0.467 176.816 176.300 0.082 0.000 0.980 278 R CA -0.815 55.363 56.100 0.130 0.000 0.891 278 R CB 1.389 31.644 30.300 -0.076 0.000 1.188 278 R HN 0.390 nan 8.270 nan 0.000 0.450 279 V N 2.207 122.152 119.914 0.051 0.000 2.392 279 V HA -0.263 3.853 4.120 -0.007 0.000 0.249 279 V C 1.362 177.455 176.094 -0.000 0.000 1.059 279 V CA 1.959 64.284 62.300 0.041 0.000 1.051 279 V CB -0.200 31.637 31.823 0.024 0.000 0.658 279 V HN 0.663 nan 8.190 nan 0.000 0.455 280 E N -0.512 119.658 120.200 -0.049 0.000 2.358 280 E HA -0.065 4.281 4.350 -0.007 0.000 0.195 280 E C 2.072 178.618 176.600 -0.089 0.000 1.010 280 E CA 0.662 57.029 56.400 -0.056 0.000 0.856 280 E CB -0.037 29.625 29.700 -0.062 0.000 0.795 280 E HN 0.521 nan 8.360 nan 0.000 0.504 281 K N -0.938 119.316 120.400 -0.242 0.000 2.399 281 K HA 0.186 4.501 4.320 -0.007 0.000 0.196 281 K C -0.087 176.329 176.600 -0.308 0.000 1.117 281 K CA 0.250 56.285 56.287 -0.420 0.000 0.965 281 K CB 0.605 32.478 32.500 -1.045 0.000 0.983 281 K HN 0.197 nan 8.250 nan 0.000 0.531 282 H N -0.878 118.264 119.070 0.121 0.000 2.865 282 H HA 0.395 4.947 4.556 -0.007 0.000 0.372 282 H C -1.268 174.191 175.328 0.218 0.000 1.173 282 H CA -1.150 55.028 56.048 0.216 0.000 1.147 282 H CB 2.462 32.389 29.762 0.274 0.000 1.805 282 H HN -0.274 nan 8.280 nan 0.000 0.553 283 V N 2.143 122.311 119.914 0.423 0.000 2.448 283 V HA 0.456 4.572 4.120 -0.007 0.000 0.295 283 V C -0.251 176.026 176.094 0.305 0.000 1.025 283 V CA -0.696 61.754 62.300 0.251 0.000 0.859 283 V CB 1.462 33.297 31.823 0.020 0.000 0.988 283 V HN 0.667 nan 8.190 nan 0.000 0.431 284 R N 2.790 123.314 120.500 0.039 0.000 2.534 284 R HA 0.793 5.129 4.340 -0.007 0.000 0.301 284 R C -1.427 174.802 176.300 -0.118 0.000 0.961 284 R CA -0.291 55.657 56.100 -0.254 0.000 0.871 284 R CB 1.921 31.624 30.300 -0.994 0.000 1.170 284 R HN 0.744 nan 8.270 nan 0.000 0.446 285 C N 1.792 121.081 119.300 -0.018 0.000 2.889 285 C HA 0.664 5.120 4.460 -0.007 0.000 0.307 285 C C -0.605 174.462 174.990 0.128 0.000 1.251 285 C CA -0.773 58.317 59.018 0.120 0.000 1.593 285 C CB 2.142 29.990 27.740 0.180 0.000 2.104 285 C HN 0.489 nan 8.230 nan 0.000 0.476 286 V N 1.914 121.916 119.914 0.147 0.000 2.487 286 V HA 0.824 4.940 4.120 -0.007 0.000 0.298 286 V C -0.153 176.007 176.094 0.110 0.000 1.028 286 V CA 0.089 62.454 62.300 0.109 0.000 0.860 286 V CB 1.631 33.510 31.823 0.092 0.000 0.991 286 V HN 0.974 nan 8.190 nan 0.000 0.427 287 S N 2.739 118.501 115.700 0.103 0.000 2.588 287 S HA 0.552 5.017 4.470 -0.007 0.000 0.269 287 S C -0.730 173.927 174.600 0.095 0.000 1.157 287 S CA -0.494 57.767 58.200 0.103 0.000 0.824 287 S CB 2.180 65.452 63.200 0.119 0.000 1.126 287 S HN 0.638 nan 8.310 nan 0.000 0.464 288 S N 2.436 118.184 115.700 0.080 0.000 2.474 288 S HA 0.391 4.857 4.470 -0.007 0.000 0.276 288 S C 0.654 175.294 174.600 0.066 0.000 1.227 288 S CA -0.454 57.786 58.200 0.066 0.000 1.050 288 S CB 0.284 63.512 63.200 0.046 0.000 0.939 288 S HN 0.565 nan 8.310 nan 0.000 0.490 289 L N 2.458 123.720 121.223 0.066 0.000 2.766 289 L HA 0.207 4.542 4.340 -0.007 0.000 0.242 289 L C 1.098 177.968 176.870 -0.000 0.000 1.136 289 L CA -0.030 54.841 54.840 0.051 0.000 0.933 289 L CB 0.147 42.267 42.059 0.101 0.000 1.241 289 L HN 0.703 nan 8.230 nan 0.000 0.522 290 T N -4.750 109.808 114.554 0.007 0.000 2.838 290 T HA 0.182 4.528 4.350 -0.007 0.000 0.292 290 T C 0.600 175.295 174.700 -0.007 0.000 1.113 290 T CA -0.454 61.641 62.100 -0.009 0.000 1.008 290 T CB 1.337 70.204 68.868 -0.002 0.000 1.259 290 T HN 0.053 nan 8.240 nan 0.000 0.520 291 N N 0.193 118.885 118.700 -0.013 0.000 2.550 291 N HA -0.045 4.691 4.740 -0.007 0.000 0.186 291 N C 1.062 176.567 175.510 -0.009 0.000 1.110 291 N CA 0.525 53.569 53.050 -0.011 0.000 0.912 291 N CB -0.498 37.981 38.487 -0.013 0.000 0.968 291 N HN 0.695 nan 8.380 nan 0.000 0.448 292 K N -0.028 120.366 120.400 -0.009 0.000 2.362 292 K HA 0.001 4.317 4.320 -0.007 0.000 0.200 292 K C -0.007 176.588 176.600 -0.008 0.000 1.046 292 K CA 0.271 56.550 56.287 -0.013 0.000 0.952 292 K CB -0.045 32.443 32.500 -0.020 0.000 0.753 292 K HN 0.019 nan 8.250 nan 0.000 0.466 293 K N 0.140 120.540 120.400 0.001 0.000 3.150 293 K HA -0.148 4.167 4.320 -0.007 0.000 0.267 293 K C -0.712 175.893 176.600 0.008 0.000 1.028 293 K CA 0.647 56.938 56.287 0.007 0.000 0.753 293 K CB -1.552 30.951 32.500 0.004 0.000 1.288 293 K HN 0.250 nan 8.250 nan 0.000 0.473 294 V N -3.700 116.220 119.914 0.011 0.000 3.155 294 V HA 0.886 5.002 4.120 -0.007 0.000 0.313 294 V C 0.770 176.890 176.094 0.044 0.000 1.162 294 V CA -0.593 61.715 62.300 0.013 0.000 1.048 294 V CB 2.088 33.900 31.823 -0.019 0.000 1.092 294 V HN 0.177 nan 8.190 nan 0.000 0.447 295 G N 1.025 109.863 108.800 0.064 0.000 2.372 295 G HA2 0.429 4.385 3.960 -0.007 0.000 0.286 295 G HA3 0.429 4.385 3.960 -0.007 0.000 0.286 295 G C -0.511 174.508 174.900 0.198 0.000 1.153 295 G CA -0.182 44.986 45.100 0.112 0.000 0.985 295 G HN 0.744 nan 8.290 nan 0.000 0.429 296 D N 1.555 122.063 120.400 0.180 0.000 2.332 296 D HA 0.345 4.981 4.640 -0.007 0.000 0.252 296 D C 0.287 176.664 176.300 0.128 0.000 1.050 296 D CA -0.089 54.054 54.000 0.238 0.000 0.970 296 D CB 2.256 43.155 40.800 0.165 0.000 1.141 296 D HN 0.196 nan 8.370 nan 0.000 0.485 297 I N 1.258 121.841 120.570 0.022 0.000 2.359 297 I HA 0.279 4.445 4.170 -0.007 0.000 0.294 297 I C -0.432 175.546 176.117 -0.232 0.000 0.987 297 I CA -0.631 60.529 61.300 -0.233 0.000 1.225 297 I CB 1.022 38.650 38.000 -0.620 0.000 1.366 297 I HN 0.054 nan 8.210 nan 0.000 0.466 298 I N 5.251 125.681 120.570 -0.235 0.000 2.466 298 I HA 0.566 4.732 4.170 -0.007 0.000 0.289 298 I C 0.247 176.224 176.117 -0.233 0.000 1.026 298 I CA -0.130 61.052 61.300 -0.197 0.000 1.078 298 I CB 1.980 39.893 38.000 -0.145 0.000 1.249 298 I HN 0.565 nan 8.210 nan 0.000 0.429 299 G N 5.073 113.830 108.800 -0.072 0.000 2.609 299 G HA2 0.633 4.589 3.960 -0.007 0.000 0.308 299 G HA3 0.633 4.589 3.960 -0.007 0.000 0.308 299 G C -1.171 173.962 174.900 0.389 0.000 1.369 299 G CA -0.407 44.803 45.100 0.183 0.000 0.958 299 G HN 0.306 nan 8.290 nan 0.000 0.499 300 F N 2.891 123.079 119.950 0.396 0.000 2.377 300 F HA 0.455 4.977 4.527 -0.007 0.000 0.360 300 F C 1.257 177.286 175.800 0.381 0.000 1.147 300 F CA -0.004 58.173 58.000 0.295 0.000 1.170 300 F CB 1.453 40.536 39.000 0.138 0.000 1.339 300 F HN 0.572 nan 8.300 nan 0.000 0.552 301 G N 1.828 110.867 108.800 0.399 0.000 2.849 301 G HA2 0.094 4.050 3.960 -0.007 0.000 0.174 301 G HA3 0.094 4.050 3.960 -0.007 0.000 0.174 301 G C 0.449 175.397 174.900 0.080 0.000 1.370 301 G CA -0.267 44.699 45.100 -0.223 0.000 1.040 301 G HN 0.355 nan 8.290 nan 0.000 0.582 302 D N 0.080 120.449 120.400 -0.052 0.000 2.106 302 D HA 0.008 4.644 4.640 -0.007 0.000 0.203 302 D C 2.513 178.912 176.300 0.165 0.000 0.977 302 D CA 1.435 55.518 54.000 0.137 0.000 0.844 302 D CB -0.418 40.403 40.800 0.035 0.000 1.002 302 D HN 0.301 nan 8.370 nan 0.000 0.461 303 A N -0.060 122.849 122.820 0.148 0.000 2.208 303 A HA 0.474 4.790 4.320 -0.007 0.000 0.209 303 A C 1.146 178.732 177.584 0.003 0.000 1.161 303 A CA 1.332 53.422 52.037 0.088 0.000 0.782 303 A CB 0.101 19.159 19.000 0.097 0.000 0.816 303 A HN 0.373 nan 8.150 nan 0.000 0.477 304 G N -2.238 106.564 108.800 0.003 0.000 2.398 304 G HA2 0.351 4.306 3.960 -0.007 0.000 0.251 304 G HA3 0.351 4.306 3.960 -0.007 0.000 0.251 304 G C -1.410 173.389 174.900 -0.167 0.000 1.277 304 G CA -0.030 44.996 45.100 -0.124 0.000 0.927 304 G HN 0.448 nan 8.290 nan 0.000 0.477 305 V N 0.896 120.610 119.914 -0.333 0.000 2.394 305 V HA 0.611 4.727 4.120 -0.007 0.000 0.282 305 V C -0.983 174.844 176.094 -0.446 0.000 1.031 305 V CA -0.428 61.636 62.300 -0.395 0.000 0.881 305 V CB 0.823 32.277 31.823 -0.616 0.000 0.982 305 V HN 0.537 nan 8.190 nan 0.000 0.451 306 Y N 3.000 123.298 120.300 -0.002 0.000 2.377 306 Y HA 0.701 5.246 4.550 -0.007 0.000 0.339 306 Y C 0.036 176.037 175.900 0.168 0.000 1.011 306 Y CA -0.775 57.404 58.100 0.131 0.000 1.093 306 Y CB 2.079 40.696 38.460 0.261 0.000 1.201 306 Y HN 0.351 nan 8.280 nan 0.000 0.455 307 V N 2.515 122.605 119.914 0.294 0.000 2.735 307 V HA 0.846 4.961 4.120 -0.007 0.000 0.310 307 V C -0.744 175.529 176.094 0.298 0.000 1.061 307 V CA -0.951 61.486 62.300 0.230 0.000 0.913 307 V CB 1.863 33.782 31.823 0.160 0.000 1.005 307 V HN 0.842 nan 8.190 nan 0.000 0.428 308 A N 5.193 128.170 122.820 0.262 0.000 2.330 308 A HA 0.856 5.172 4.320 -0.007 0.000 0.313 308 A C -1.020 176.752 177.584 0.313 0.000 1.124 308 A CA -0.510 51.698 52.037 0.285 0.000 0.774 308 A CB 0.885 20.070 19.000 0.308 0.000 1.198 308 A HN 0.784 nan 8.150 nan 0.000 0.465 309 L N 2.681 124.075 121.223 0.285 0.000 2.276 309 L HA 0.276 4.612 4.340 -0.007 0.000 0.286 309 L C 0.472 177.463 176.870 0.201 0.000 1.061 309 L CA -0.865 54.111 54.840 0.226 0.000 0.807 309 L CB 1.000 43.135 42.059 0.127 0.000 1.177 309 L HN 0.758 nan 8.230 nan 0.000 0.429 310 N N 2.760 121.515 118.700 0.093 0.000 2.454 310 N HA -0.057 4.679 4.740 -0.007 0.000 0.260 310 N C 0.586 175.968 175.510 -0.213 0.000 1.218 310 N CA 0.270 53.108 53.050 -0.353 0.000 0.904 310 N CB 0.725 39.046 38.487 -0.277 0.000 1.065 310 N HN 0.513 nan 8.380 nan 0.000 0.462 311 N N 2.517 121.058 118.700 -0.266 0.000 2.512 311 N HA -0.014 4.722 4.740 -0.007 0.000 0.183 311 N C 0.922 176.362 175.510 -0.117 0.000 1.073 311 N CA 1.000 53.966 53.050 -0.139 0.000 0.911 311 N CB 0.147 38.561 38.487 -0.122 0.000 0.964 311 N HN 0.824 nan 8.380 nan 0.000 0.447 312 G N 1.122 109.831 108.800 -0.152 0.000 2.229 312 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.189 312 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.189 312 G C 0.333 175.170 174.900 -0.105 0.000 1.000 312 G CA 0.213 45.250 45.100 -0.105 0.000 0.663 312 G HN 0.497 nan 8.290 nan 0.000 0.493 313 N N 0.057 118.674 118.700 -0.139 0.000 2.194 313 N HA 0.433 5.169 4.740 -0.007 0.000 0.231 313 N C 1.435 176.864 175.510 -0.135 0.000 1.247 313 N CA 0.726 53.710 53.050 -0.109 0.000 0.884 313 N CB 0.272 38.710 38.487 -0.082 0.000 1.146 313 N HN 1.552 nan 8.380 nan 0.000 0.516 314 G N 0.102 108.762 108.800 -0.235 0.000 2.176 314 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.253 314 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.253 314 G C 0.134 174.820 174.900 -0.358 0.000 0.979 314 G CA 0.599 45.542 45.100 -0.262 0.000 0.641 314 G HN 0.851 nan 8.290 nan 0.000 0.530 315 T N -1.539 112.784 114.554 -0.385 0.000 2.934 315 T HA 0.773 5.119 4.350 -0.007 0.000 0.283 315 T C -0.262 174.080 174.700 -0.597 0.000 1.005 315 T CA -0.731 61.196 62.100 -0.289 0.000 1.041 315 T CB 2.005 70.809 68.868 -0.106 0.000 1.042 315 T HN 0.384 nan 8.240 nan 0.000 0.505 316 F N -0.369 119.592 119.950 0.018 0.000 2.546 316 F HA 0.683 5.205 4.527 -0.007 0.000 0.320 316 F C 1.024 176.847 175.800 0.040 0.000 1.076 316 F CA -0.700 57.319 58.000 0.032 0.000 0.928 316 F CB 1.984 41.010 39.000 0.043 0.000 1.189 316 F HN 1.008 nan 8.300 nan 0.000 0.465 317 G N 0.728 109.658 108.800 0.217 0.000 2.510 317 G HA2 0.552 4.507 3.960 -0.007 0.000 0.280 317 G HA3 0.552 4.507 3.960 -0.007 0.000 0.280 317 G C -2.648 172.353 174.900 0.169 0.000 1.386 317 G CA -1.297 43.892 45.100 0.149 0.000 1.047 317 G HN 0.362 nan 8.290 nan 0.000 0.527 318 P HA 0.242 nan 4.420 nan 0.000 0.272 318 P C -0.411 176.976 177.300 0.145 0.000 1.223 318 P CA -0.369 62.800 63.100 0.114 0.000 0.784 318 P CB 1.095 32.845 31.700 0.084 0.000 0.923 319 V N 3.365 123.356 119.914 0.128 0.000 2.455 319 V HA 0.165 4.281 4.120 -0.007 0.000 0.273 319 V C 0.730 176.929 176.094 0.176 0.000 1.045 319 V CA 0.155 62.553 62.300 0.163 0.000 0.976 319 V CB -0.124 31.713 31.823 0.024 0.000 0.993 319 V HN 0.468 nan 8.190 nan 0.000 0.475 320 K N 4.176 124.702 120.400 0.210 0.000 2.316 320 K HA 0.542 4.858 4.320 -0.007 0.000 0.251 320 K C -0.368 176.306 176.600 0.123 0.000 0.934 320 K CA -0.934 55.448 56.287 0.158 0.000 0.802 320 K CB 2.448 35.015 32.500 0.112 0.000 1.171 320 K HN 0.492 nan 8.250 nan 0.000 0.426 321 R N 2.266 122.764 120.500 -0.004 0.000 2.242 321 R HA 0.048 4.384 4.340 -0.007 0.000 0.334 321 R C 0.857 177.046 176.300 -0.186 0.000 1.071 321 R CA -0.140 55.752 56.100 -0.346 0.000 0.922 321 R CB 0.398 30.432 30.300 -0.444 0.000 1.023 321 R HN 0.607 nan 8.270 nan 0.000 0.458 322 V N 2.964 122.763 119.914 -0.192 0.000 3.307 322 V HA 0.306 4.422 4.120 -0.007 0.000 0.253 322 V C 0.562 176.604 176.094 -0.086 0.000 1.149 322 V CA 0.369 62.630 62.300 -0.065 0.000 1.112 322 V CB -0.168 31.674 31.823 0.031 0.000 0.777 322 V HN 0.521 nan 8.190 nan 0.000 0.464 323 I N 0.320 120.779 120.570 -0.185 0.000 2.692 323 I HA 0.453 4.619 4.170 -0.007 0.000 0.293 323 I C -1.323 174.703 176.117 -0.152 0.000 1.200 323 I CA -0.522 60.705 61.300 -0.122 0.000 1.036 323 I CB 2.257 40.208 38.000 -0.082 0.000 1.258 323 I HN -0.158 nan 8.210 nan 0.000 0.421 324 D N 4.866 125.198 120.400 -0.112 0.000 2.994 324 D HA 0.249 4.884 4.640 -0.007 0.000 0.240 324 D C -0.404 175.823 176.300 -0.121 0.000 1.195 324 D CA 0.454 54.386 54.000 -0.113 0.000 0.957 324 D CB -0.095 40.656 40.800 -0.083 0.000 1.105 324 D HN 0.418 nan 8.370 nan 0.000 0.477 325 N N -0.651 117.970 118.700 -0.132 0.000 3.179 325 N HA 0.141 4.877 4.740 -0.007 0.000 0.250 325 N C -0.421 174.975 175.510 -0.190 0.000 1.507 325 N CA -0.632 52.279 53.050 -0.231 0.000 0.883 325 N CB 0.758 38.984 38.487 -0.435 0.000 1.435 325 N HN -0.085 nan 8.380 nan 0.000 0.532 326 F N -1.733 117.893 119.950 -0.541 0.000 3.006 326 F HA -0.166 4.357 4.527 -0.007 0.000 0.289 326 F C 0.935 176.466 175.800 -0.449 0.000 0.772 326 F CA 1.098 58.449 58.000 -1.083 0.000 1.162 326 F CB -1.712 36.941 39.000 -0.578 0.000 1.382 326 F HN 0.417 nan 8.300 nan 0.000 0.406 327 G N -1.770 107.027 108.800 -0.005 0.000 2.491 327 G HA2 0.370 4.326 3.960 -0.007 0.000 0.327 327 G HA3 0.370 4.326 3.960 -0.007 0.000 0.327 327 G C 0.138 175.232 174.900 0.324 0.000 1.189 327 G CA -0.384 44.842 45.100 0.210 0.000 0.956 327 G HN 0.155 nan 8.290 nan 0.000 0.491 328 Y N 0.634 121.075 120.300 0.234 0.000 2.207 328 Y HA -0.215 4.331 4.550 -0.007 0.000 0.287 328 Y C 2.462 178.446 175.900 0.141 0.000 1.156 328 Y CA 2.251 60.470 58.100 0.199 0.000 1.182 328 Y CB 0.199 38.747 38.460 0.147 0.000 0.979 328 Y HN 0.441 nan 8.280 nan 0.000 0.521 329 N N 0.154 119.014 118.700 0.267 0.000 2.453 329 N HA -0.131 4.605 4.740 -0.007 0.000 0.183 329 N C 0.989 176.524 175.510 0.043 0.000 1.041 329 N CA 1.193 54.329 53.050 0.143 0.000 0.900 329 N CB -0.230 38.334 38.487 0.127 0.000 0.961 329 N HN 0.523 nan 8.380 nan 0.000 0.443 330 Q N -1.103 118.741 119.800 0.072 0.000 2.280 330 Q HA 0.362 4.698 4.340 -0.007 0.000 0.201 330 Q C 0.932 176.907 176.000 -0.042 0.000 0.890 330 Q CA 0.334 56.158 55.803 0.036 0.000 0.947 330 Q CB 0.552 29.338 28.738 0.079 0.000 1.081 330 Q HN 0.320 nan 8.270 nan 0.000 0.502 331 G N -1.087 107.653 108.800 -0.099 0.000 2.179 331 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.220 331 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.220 331 G C -0.608 174.143 174.900 -0.249 0.000 0.990 331 G CA -0.696 44.253 45.100 -0.250 0.000 0.646 331 G HN 0.232 nan 8.290 nan 0.000 0.517 332 W N 1.918 123.122 121.300 -0.161 0.000 2.266 332 W HA 0.746 5.402 4.660 -0.008 0.000 0.317 332 W C 0.744 177.336 176.519 0.122 0.000 1.310 332 W CA -0.298 57.059 57.345 0.020 0.000 1.207 332 W CB 0.581 30.067 29.460 0.043 0.000 1.199 332 W HN -0.044 nan 8.180 nan 0.000 0.544 333 R N 2.460 123.274 120.500 0.524 0.000 2.621 333 R HA 0.275 4.610 4.340 -0.007 0.000 0.292 333 R C 0.517 176.900 176.300 0.140 0.000 0.969 333 R CA -0.798 55.430 56.100 0.214 0.000 0.887 333 R CB 1.421 31.729 30.300 0.013 0.000 1.180 333 R HN 0.388 nan 8.270 nan 0.000 0.450 334 V N 1.419 121.403 119.914 0.117 0.000 2.392 334 V HA -0.259 3.856 4.120 -0.007 0.000 0.249 334 V C 1.590 177.681 176.094 -0.005 0.000 1.059 334 V CA 2.459 64.792 62.300 0.055 0.000 1.051 334 V CB -0.426 31.425 31.823 0.046 0.000 0.658 334 V HN 0.748 nan 8.190 nan 0.000 0.455 335 D N -0.784 119.596 120.400 -0.033 0.000 2.349 335 D HA -0.072 4.564 4.640 -0.007 0.000 0.224 335 D C 1.491 177.710 176.300 -0.135 0.000 1.029 335 D CA 0.678 54.640 54.000 -0.064 0.000 0.879 335 D CB -0.002 40.770 40.800 -0.047 0.000 0.906 335 D HN 0.439 nan 8.370 nan 0.000 0.528 336 K N -1.116 119.134 120.400 -0.250 0.000 2.548 336 K HA 0.123 4.439 4.320 -0.007 0.000 0.209 336 K C -0.247 176.105 176.600 -0.414 0.000 1.420 336 K CA -0.082 55.932 56.287 -0.455 0.000 0.985 336 K CB 0.737 32.720 32.500 -0.863 0.000 1.249 336 K HN 0.169 nan 8.250 nan 0.000 0.557 337 H N 1.507 120.617 119.070 0.067 0.000 2.716 337 H HA 0.261 4.813 4.556 -0.007 0.000 0.260 337 H C -2.788 172.653 175.328 0.188 0.000 1.280 337 H CA -2.071 54.076 56.048 0.165 0.000 1.506 337 H CB 0.884 30.763 29.762 0.195 0.000 1.514 337 H HN -0.094 nan 8.280 nan 0.000 0.502 338 P HA 0.027 nan 4.420 nan 0.000 0.264 338 P C -0.300 176.915 177.300 -0.143 0.000 1.183 338 P CA 0.209 63.251 63.100 -0.096 0.000 0.763 338 P CB 0.773 32.381 31.700 -0.152 0.000 0.807 339 R N 2.429 122.561 120.500 -0.614 0.000 2.575 339 R HA 0.630 4.966 4.340 -0.007 0.000 0.293 339 R C -0.992 174.796 176.300 -0.853 0.000 0.983 339 R CA -0.474 55.212 56.100 -0.689 0.000 0.887 339 R CB 1.284 30.967 30.300 -1.027 0.000 1.184 339 R HN 0.346 nan 8.270 nan 0.000 0.445 340 F N 0.827 120.745 119.950 -0.053 0.000 2.588 340 F HA 0.500 5.024 4.527 -0.005 0.000 0.314 340 F C -0.335 175.526 175.800 0.101 0.000 1.069 340 F CA -1.068 56.971 58.000 0.064 0.000 0.931 340 F CB 1.967 41.050 39.000 0.139 0.000 1.260 340 F HN 0.018 nan 8.300 nan 0.000 0.465 341 V N 3.135 123.258 119.914 0.350 0.000 2.350 341 V HA 0.751 4.867 4.120 -0.007 0.000 0.285 341 V C -0.939 175.281 176.094 0.209 0.000 1.014 341 V CA -0.650 61.800 62.300 0.249 0.000 0.831 341 V CB 1.462 33.419 31.823 0.224 0.000 1.000 341 V HN 0.625 nan 8.190 nan 0.000 0.433 342 V N 3.599 123.617 119.914 0.174 0.000 3.077 342 V HA 0.493 4.608 4.120 -0.007 0.000 0.299 342 V C -1.504 174.654 176.094 0.108 0.000 1.276 342 V CA -0.579 61.798 62.300 0.128 0.000 0.993 342 V CB 2.534 34.426 31.823 0.115 0.000 1.076 342 V HN 0.860 nan 8.190 nan 0.000 0.434 343 D N 3.980 124.428 120.400 0.081 0.000 2.358 343 D HA 0.305 4.940 4.640 -0.007 0.000 0.258 343 D C 0.699 177.036 176.300 0.062 0.000 1.223 343 D CA 0.356 54.395 54.000 0.065 0.000 0.886 343 D CB 1.152 41.981 40.800 0.047 0.000 1.120 343 D HN 0.547 nan 8.370 nan 0.000 0.482 344 L N 2.597 123.858 121.223 0.064 0.000 2.693 344 L HA 0.114 4.449 4.340 -0.007 0.000 0.235 344 L C 1.735 178.633 176.870 0.047 0.000 1.127 344 L CA 0.286 55.162 54.840 0.059 0.000 0.914 344 L CB 0.323 42.423 42.059 0.068 0.000 1.193 344 L HN 0.470 nan 8.230 nan 0.000 0.502 345 T N -5.560 109.018 114.554 0.039 0.000 2.986 345 T HA 0.290 4.636 4.350 -0.007 0.000 0.264 345 T C 1.353 176.065 174.700 0.021 0.000 0.964 345 T CA 0.557 62.674 62.100 0.028 0.000 0.895 345 T CB 1.076 69.957 68.868 0.022 0.000 1.163 345 T HN 0.233 nan 8.240 nan 0.000 0.517 346 G N 2.830 111.643 108.800 0.022 0.000 2.157 346 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.248 346 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.248 346 G C 0.516 175.422 174.900 0.011 0.000 0.979 346 G CA 0.504 45.615 45.100 0.019 0.000 0.650 346 G HN 0.724 nan 8.290 nan 0.000 0.529 347 D N 0.116 120.519 120.400 0.006 0.000 2.340 347 D HA 0.340 4.976 4.640 -0.007 0.000 0.220 347 D C 1.843 178.141 176.300 -0.003 0.000 1.039 347 D CA 0.837 54.835 54.000 -0.003 0.000 0.866 347 D CB -0.550 40.242 40.800 -0.014 0.000 0.913 347 D HN 1.603 nan 8.370 nan 0.000 0.523 348 G N -0.456 108.347 108.800 0.004 0.000 2.176 348 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.253 348 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.253 348 G C 0.098 175.002 174.900 0.007 0.000 0.979 348 G CA 0.167 45.272 45.100 0.007 0.000 0.641 348 G HN 0.464 nan 8.290 nan 0.000 0.530 349 C N 1.804 121.102 119.300 -0.003 0.000 2.301 349 C HA 0.834 5.290 4.460 -0.007 0.000 0.323 349 C C 1.044 176.039 174.990 0.008 0.000 1.265 349 C CA -0.447 58.562 59.018 -0.014 0.000 1.503 349 C CB 0.329 28.031 27.740 -0.063 0.000 2.195 349 C HN 1.069 nan 8.230 nan 0.000 0.477 350 A N 3.634 126.486 122.820 0.053 0.000 2.462 350 A HA 0.460 4.776 4.320 -0.007 0.000 0.243 350 A C 0.154 177.839 177.584 0.168 0.000 1.076 350 A CA 0.272 52.371 52.037 0.104 0.000 0.773 350 A CB 0.271 19.346 19.000 0.125 0.000 1.010 350 A HN 0.856 nan 8.150 nan 0.000 0.493 351 D N 0.319 120.828 120.400 0.182 0.000 2.494 351 D HA 0.578 5.214 4.640 -0.007 0.000 0.259 351 D C -0.474 175.950 176.300 0.206 0.000 1.109 351 D CA -0.050 54.105 54.000 0.258 0.000 1.040 351 D CB 1.296 42.192 40.800 0.161 0.000 1.175 351 D HN 0.413 nan 8.370 nan 0.000 0.584 352 I N 0.678 121.322 120.570 0.122 0.000 2.441 352 I HA 0.356 4.522 4.170 -0.007 0.000 0.295 352 I C -0.440 175.617 176.117 -0.100 0.000 0.994 352 I CA -0.877 60.368 61.300 -0.093 0.000 1.144 352 I CB 2.205 39.933 38.000 -0.454 0.000 1.314 352 I HN -0.082 nan 8.210 nan 0.000 0.445 353 V N 4.902 124.775 119.914 -0.069 0.000 2.841 353 V HA 0.927 5.042 4.120 -0.007 0.000 0.310 353 V C -0.647 175.440 176.094 -0.012 0.000 1.090 353 V CA -0.079 62.223 62.300 0.004 0.000 0.930 353 V CB 2.027 33.883 31.823 0.054 0.000 1.014 353 V HN 0.833 nan 8.190 nan 0.000 0.425 354 G N 4.514 113.412 108.800 0.162 0.000 2.662 354 G HA2 0.642 4.598 3.960 -0.007 0.000 0.302 354 G HA3 0.642 4.598 3.960 -0.007 0.000 0.302 354 G C -1.499 173.704 174.900 0.506 0.000 1.389 354 G CA -0.541 44.779 45.100 0.367 0.000 0.998 354 G HN 0.589 nan 8.290 nan 0.000 0.502 355 F N 2.447 122.693 119.950 0.492 0.000 2.334 355 F HA 0.456 4.979 4.527 -0.008 0.000 0.365 355 F C 1.314 177.299 175.800 0.307 0.000 1.124 355 F CA -0.271 57.927 58.000 0.330 0.000 1.166 355 F CB 1.398 40.501 39.000 0.172 0.000 1.355 355 F HN 0.588 nan 8.300 nan 0.000 0.532 356 G N 1.623 110.598 108.800 0.292 0.000 2.516 356 G HA2 0.068 4.023 3.960 -0.007 0.000 0.276 356 G HA3 0.068 4.023 3.960 -0.007 0.000 0.276 356 G C 0.746 175.580 174.900 -0.111 0.000 1.390 356 G CA -0.217 44.666 45.100 -0.361 0.000 1.050 356 G HN 0.548 nan 8.290 nan 0.000 0.519 357 E N -0.839 119.163 120.200 -0.329 0.000 2.072 357 E HA -0.066 4.280 4.350 -0.007 0.000 0.191 357 E C 1.941 178.545 176.600 0.007 0.000 0.985 357 E CA 1.946 58.327 56.400 -0.031 0.000 0.801 357 E CB 0.021 29.670 29.700 -0.086 0.000 0.750 357 E HN 0.562 nan 8.360 nan 0.000 0.452 358 N N -1.734 116.962 118.700 -0.007 0.000 2.382 358 N HA 0.193 4.928 4.740 -0.007 0.000 0.200 358 N C -0.864 174.621 175.510 -0.043 0.000 1.122 358 N CA 0.023 53.073 53.050 0.000 0.000 0.870 358 N CB 1.197 39.689 38.487 0.008 0.000 1.176 358 N HN -0.150 nan 8.380 nan 0.000 0.474 359 S N -0.111 115.555 115.700 -0.056 0.000 2.595 359 S HA 0.472 4.937 4.470 -0.007 0.000 0.281 359 S C -0.706 173.737 174.600 -0.262 0.000 1.117 359 S CA -0.800 57.218 58.200 -0.304 0.000 0.873 359 S CB 2.593 65.323 63.200 -0.783 0.000 1.108 359 S HN -0.201 nan 8.310 nan 0.000 0.477 360 V N 2.019 121.743 119.914 -0.317 0.000 2.488 360 V HA 0.322 4.438 4.120 -0.007 0.000 0.277 360 V C -1.003 174.901 176.094 -0.317 0.000 1.046 360 V CA -0.061 62.092 62.300 -0.245 0.000 0.986 360 V CB -0.081 31.540 31.823 -0.337 0.000 0.989 360 V HN 0.803 nan 8.190 nan 0.000 0.475 361 W N 2.697 124.074 121.300 0.128 0.000 2.689 361 W HA 0.795 5.451 4.660 -0.007 0.000 0.340 361 W C -0.027 176.663 176.519 0.286 0.000 1.060 361 W CA -0.438 57.032 57.345 0.208 0.000 1.218 361 W CB 1.947 31.554 29.460 0.246 0.000 1.410 361 W HN 0.675 nan 8.180 nan 0.000 0.528 362 A N 1.428 124.550 122.820 0.504 0.000 2.469 362 A HA 0.819 5.135 4.320 -0.007 0.000 0.299 362 A C -1.701 176.126 177.584 0.404 0.000 1.098 362 A CA -0.701 51.553 52.037 0.361 0.000 0.737 362 A CB 1.634 20.744 19.000 0.182 0.000 1.312 362 A HN 0.791 nan 8.150 nan 0.000 0.414 363 C N 3.199 122.670 119.300 0.285 0.000 2.516 363 C HA 0.702 5.157 4.460 -0.007 0.000 0.338 363 C C -1.175 174.012 174.990 0.328 0.000 1.132 363 C CA -0.767 58.432 59.018 0.301 0.000 1.310 363 C CB 0.583 28.507 27.740 0.307 0.000 1.898 363 C HN 0.797 nan 8.230 nan 0.000 0.452 364 M N 5.255 125.028 119.600 0.289 0.000 2.264 364 M HA 0.338 4.813 4.480 -0.007 0.000 0.352 364 M C 0.212 176.553 176.300 0.069 0.000 1.173 364 M CA -0.294 55.121 55.300 0.192 0.000 1.075 364 M CB 0.793 33.452 32.600 0.097 0.000 1.621 364 M HN 0.752 nan 8.290 nan 0.000 0.457 365 N N 2.180 120.761 118.700 -0.199 0.000 2.492 365 N HA 0.037 4.773 4.740 -0.007 0.000 0.260 365 N C 0.384 175.690 175.510 -0.340 0.000 1.215 365 N CA 0.402 53.011 53.050 -0.737 0.000 0.923 365 N CB 0.946 39.079 38.487 -0.590 0.000 1.092 365 N HN 0.515 nan 8.380 nan 0.000 0.448 366 K N 1.773 121.971 120.400 -0.337 0.000 2.486 366 K HA 0.075 4.390 4.320 -0.007 0.000 0.194 366 K C 0.843 177.363 176.600 -0.132 0.000 1.033 366 K CA 0.610 56.800 56.287 -0.162 0.000 1.004 366 K CB 0.244 32.674 32.500 -0.118 0.000 0.798 366 K HN 0.817 nan 8.250 nan 0.000 0.495 367 G N 2.228 110.927 108.800 -0.169 0.000 2.229 367 G HA2 -0.174 3.782 3.960 -0.007 0.000 0.189 367 G HA3 -0.174 3.782 3.960 -0.007 0.000 0.189 367 G C 0.101 174.943 174.900 -0.098 0.000 1.000 367 G CA 0.263 45.297 45.100 -0.110 0.000 0.663 367 G HN 0.426 nan 8.290 nan 0.000 0.493 368 D N -0.703 119.625 120.400 -0.120 0.000 2.556 368 D HA 0.431 5.067 4.640 -0.007 0.000 0.237 368 D C 1.529 177.784 176.300 -0.075 0.000 1.296 368 D CA 0.507 54.461 54.000 -0.076 0.000 0.807 368 D CB -0.262 40.508 40.800 -0.050 0.000 1.084 368 D HN 1.516 nan 8.370 nan 0.000 0.510 369 G N 0.478 109.190 108.800 -0.146 0.000 2.159 369 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.256 369 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.256 369 G C 0.423 175.304 174.900 -0.031 0.000 0.977 369 G CA 0.621 45.670 45.100 -0.086 0.000 0.652 369 G HN 0.877 nan 8.290 nan 0.000 0.531 370 T N -1.992 112.481 114.554 -0.136 0.000 2.952 370 T HA 0.813 5.159 4.350 -0.007 0.000 0.286 370 T C -0.385 174.165 174.700 -0.250 0.000 1.024 370 T CA -0.882 61.211 62.100 -0.012 0.000 1.029 370 T CB 2.288 71.164 68.868 0.013 0.000 1.094 370 T HN 0.443 nan 8.240 nan 0.000 0.515 371 F N -0.691 119.260 119.950 0.001 0.000 2.588 371 F HA 0.668 5.191 4.527 -0.007 0.000 0.314 371 F C 1.015 176.825 175.800 0.017 0.000 1.069 371 F CA -0.781 57.224 58.000 0.007 0.000 0.931 371 F CB 2.167 41.166 39.000 -0.002 0.000 1.260 371 F HN 1.020 nan 8.300 nan 0.000 0.465 372 G N 0.915 109.825 108.800 0.182 0.000 2.508 372 G HA2 0.525 4.481 3.960 -0.007 0.000 0.278 372 G HA3 0.525 4.481 3.960 -0.007 0.000 0.278 372 G C -2.620 172.372 174.900 0.154 0.000 1.389 372 G CA -1.169 44.009 45.100 0.130 0.000 1.050 372 G HN 0.363 nan 8.290 nan 0.000 0.522 373 P HA 0.235 nan 4.420 nan 0.000 0.276 373 P C -0.154 177.237 177.300 0.152 0.000 1.252 373 P CA -0.462 62.704 63.100 0.110 0.000 0.802 373 P CB 1.365 33.116 31.700 0.085 0.000 1.035 374 I N 1.128 121.782 120.570 0.140 0.000 2.692 374 I HA 0.086 4.252 4.170 -0.007 0.000 0.284 374 I C 0.146 176.429 176.117 0.278 0.000 1.159 374 I CA -0.073 61.352 61.300 0.210 0.000 1.423 374 I CB 0.149 38.174 38.000 0.040 0.000 1.380 374 I HN 0.219 nan 8.210 nan 0.000 0.580 375 M N 7.756 127.573 119.600 0.361 0.000 2.253 375 M HA 0.330 4.805 4.480 -0.007 0.000 0.314 375 M C -0.660 175.800 176.300 0.268 0.000 1.019 375 M CA -0.607 54.856 55.300 0.271 0.000 0.932 375 M CB 1.826 34.530 32.600 0.172 0.000 1.606 375 M HN 0.393 nan 8.290 nan 0.000 0.430 376 K N 3.725 124.142 120.400 0.028 0.000 2.284 376 K HA 0.329 4.645 4.320 -0.007 0.000 0.287 376 K C 0.030 176.441 176.600 -0.315 0.000 1.081 376 K CA -0.160 55.817 56.287 -0.517 0.000 0.910 376 K CB 0.665 32.738 32.500 -0.711 0.000 1.088 376 K HN 0.831 nan 8.250 nan 0.000 0.478 377 L N 4.363 125.398 121.223 -0.314 0.000 2.084 377 L HA 0.239 4.574 4.340 -0.007 0.000 0.202 377 L C 0.993 177.748 176.870 -0.192 0.000 1.074 377 L CA 0.583 55.313 54.840 -0.184 0.000 0.757 377 L CB 0.113 42.087 42.059 -0.141 0.000 0.918 377 L HN 0.663 nan 8.230 nan 0.000 0.444 378 I N -1.432 118.987 120.570 -0.251 0.000 2.800 378 I HA 0.114 4.280 4.170 -0.007 0.000 0.294 378 I C -1.620 174.365 176.117 -0.220 0.000 1.538 378 I CA -0.604 60.580 61.300 -0.193 0.000 1.010 378 I CB 2.317 40.239 38.000 -0.130 0.000 1.381 378 I HN -0.118 nan 8.210 nan 0.000 0.462 379 D N 5.595 125.894 120.400 -0.168 0.000 2.767 379 D HA 0.357 4.993 4.640 -0.007 0.000 0.241 379 D C -0.978 175.263 176.300 -0.100 0.000 1.187 379 D CA 0.385 54.301 54.000 -0.141 0.000 0.999 379 D CB 0.116 40.851 40.800 -0.108 0.000 1.042 379 D HN 0.351 nan 8.370 nan 0.000 0.510 380 D N -0.371 119.955 120.400 -0.122 0.000 2.639 380 D HA 0.263 4.898 4.640 -0.007 0.000 0.271 380 D C 0.289 176.429 176.300 -0.267 0.000 1.254 380 D CA -0.592 53.323 54.000 -0.143 0.000 0.810 380 D CB 1.257 41.986 40.800 -0.118 0.000 1.351 380 D HN -0.040 nan 8.370 nan 0.000 0.427 381 M N -0.113 119.113 119.600 -0.623 0.000 2.653 381 M HA -0.203 4.273 4.480 -0.007 0.000 0.203 381 M C -0.562 175.394 176.300 -0.572 0.000 0.502 381 M CA 0.968 55.470 55.300 -1.329 0.000 0.601 381 M CB -1.899 30.212 32.600 -0.814 0.000 2.228 381 M HN 0.551 nan 8.290 nan 0.000 0.711 382 T N -5.360 109.068 114.554 -0.211 0.000 2.907 382 T HA 0.604 4.949 4.350 -0.007 0.000 0.290 382 T C 0.828 175.640 174.700 0.186 0.000 1.066 382 T CA -0.668 61.477 62.100 0.075 0.000 1.012 382 T CB 1.904 70.806 68.868 0.058 0.000 1.184 382 T HN -0.089 nan 8.240 nan 0.000 0.522 383 V N 1.501 121.512 119.914 0.162 0.000 2.282 383 V HA -0.214 3.901 4.120 -0.007 0.000 0.249 383 V C 3.120 179.273 176.094 0.098 0.000 1.057 383 V CA 2.762 65.135 62.300 0.121 0.000 1.032 383 V CB -1.322 30.549 31.823 0.079 0.000 0.645 383 V HN 1.112 nan 8.190 nan 0.000 0.447 384 S N -0.611 115.136 115.700 0.078 0.000 2.442 384 S HA -0.155 4.310 4.470 -0.007 0.000 0.236 384 S C 1.587 176.227 174.600 0.067 0.000 1.007 384 S CA 0.983 59.214 58.200 0.052 0.000 0.965 384 S CB -0.251 62.966 63.200 0.029 0.000 0.773 384 S HN 0.506 nan 8.310 nan 0.000 0.504 385 K N 0.888 121.361 120.400 0.122 0.000 2.397 385 K HA 0.318 4.633 4.320 -0.007 0.000 0.202 385 K C 1.027 177.760 176.600 0.222 0.000 1.022 385 K CA 0.471 56.854 56.287 0.160 0.000 1.141 385 K CB 0.098 32.693 32.500 0.158 0.000 0.857 385 K HN 0.573 nan 8.250 nan 0.000 0.514 386 G N 1.132 110.027 108.800 0.159 0.000 2.142 386 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.225 386 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.225 386 G C -0.893 173.952 174.900 -0.091 0.000 1.015 386 G CA -0.515 44.592 45.100 0.012 0.000 0.716 386 G HN 0.178 nan 8.290 nan 0.000 0.508 387 W N 1.357 122.621 121.300 -0.060 0.000 2.294 387 W HA 0.628 5.283 4.660 -0.009 0.000 0.314 387 W C 0.786 177.263 176.519 -0.069 0.000 1.044 387 W CA -0.034 57.273 57.345 -0.063 0.000 1.284 387 W CB 1.227 30.654 29.460 -0.056 0.000 1.231 387 W HN 0.466 nan 8.180 nan 0.000 0.419 388 T N 0.147 114.722 114.554 0.035 0.000 2.918 388 T HA 0.397 4.743 4.350 -0.007 0.000 0.286 388 T C 0.803 175.504 174.700 0.001 0.000 1.026 388 T CA -0.845 61.251 62.100 -0.007 0.000 1.031 388 T CB 1.431 70.256 68.868 -0.071 0.000 1.046 388 T HN 0.401 nan 8.240 nan 0.000 0.479 389 L N 0.700 121.915 121.223 -0.013 0.000 2.079 389 L HA -0.155 4.181 4.340 -0.007 0.000 0.210 389 L C 2.641 179.512 176.870 0.002 0.000 1.081 389 L CA 1.548 56.385 54.840 -0.005 0.000 0.752 389 L CB -0.339 41.707 42.059 -0.021 0.000 0.896 389 L HN 0.767 nan 8.230 nan 0.000 0.433 390 Q N -0.631 119.160 119.800 -0.016 0.000 2.311 390 Q HA -0.108 4.228 4.340 -0.007 0.000 0.203 390 Q C 1.508 177.515 176.000 0.012 0.000 0.954 390 Q CA 1.007 56.808 55.803 -0.004 0.000 0.885 390 Q CB 0.158 28.883 28.738 -0.021 0.000 0.963 390 Q HN 0.329 nan 8.270 nan 0.000 0.471 391 K N -0.343 120.034 120.400 -0.037 0.000 2.402 391 K HA 0.158 4.473 4.320 -0.007 0.000 0.204 391 K C -0.158 176.451 176.600 0.015 0.000 1.056 391 K CA 0.373 56.626 56.287 -0.058 0.000 1.069 391 K CB 1.265 33.520 32.500 -0.408 0.000 0.888 391 K HN 0.199 nan 8.250 nan 0.000 0.546 392 T N -2.620 111.952 114.554 0.030 0.000 2.883 392 T HA 0.576 4.922 4.350 -0.007 0.000 0.296 392 T C -0.709 174.067 174.700 0.126 0.000 1.117 392 T CA -0.782 61.365 62.100 0.078 0.000 1.006 392 T CB 2.096 71.000 68.868 0.061 0.000 1.191 392 T HN -0.226 nan 8.240 nan 0.000 0.508 393 V N 1.316 121.348 119.914 0.196 0.000 2.588 393 V HA 0.709 4.825 4.120 -0.007 0.000 0.304 393 V C -0.287 175.864 176.094 0.095 0.000 1.042 393 V CA -0.933 61.401 62.300 0.057 0.000 0.877 393 V CB 1.745 33.531 31.823 -0.063 0.000 0.996 393 V HN 0.920 nan 8.190 nan 0.000 0.425 394 R N 2.882 123.283 120.500 -0.165 0.000 2.628 394 R HA 0.735 5.071 4.340 -0.007 0.000 0.288 394 R C -1.909 174.229 176.300 -0.269 0.000 0.980 394 R CA -0.647 55.333 56.100 -0.202 0.000 0.891 394 R CB 2.389 32.376 30.300 -0.521 0.000 1.188 394 R HN 0.667 nan 8.270 nan 0.000 0.450 395 Y N -0.045 120.284 120.300 0.048 0.000 2.553 395 Y HA 0.580 5.127 4.550 -0.005 0.000 0.347 395 Y C -0.075 175.733 175.900 -0.154 0.000 1.019 395 Y CA -1.046 56.959 58.100 -0.159 0.000 1.032 395 Y CB 2.128 40.557 38.460 -0.052 0.000 1.284 395 Y HN 0.656 nan 8.280 nan 0.000 0.466 396 A N 1.479 124.168 122.820 -0.219 0.000 2.327 396 A HA 0.875 5.191 4.320 -0.007 0.000 0.283 396 A C -0.613 176.946 177.584 -0.041 0.000 1.127 396 A CA 0.201 52.198 52.037 -0.066 0.000 0.810 396 A CB 0.016 18.951 19.000 -0.109 0.000 1.066 396 A HN 1.036 nan 8.150 nan 0.000 0.492 397 A N 2.441 125.261 122.820 -0.000 0.000 2.566 397 A HA 0.609 4.924 4.320 -0.007 0.000 0.297 397 A C -0.949 176.630 177.584 -0.008 0.000 1.059 397 A CA -0.864 51.156 52.037 -0.028 0.000 0.691 397 A CB 0.834 19.814 19.000 -0.034 0.000 1.282 397 A HN 0.805 nan 8.150 nan 0.000 0.401 398 N N 1.968 120.656 118.700 -0.021 0.000 2.482 398 N HA 0.373 5.109 4.740 -0.007 0.000 0.242 398 N C 0.887 176.365 175.510 -0.054 0.000 1.100 398 N CA -0.361 52.685 53.050 -0.007 0.000 0.946 398 N CB 0.677 39.164 38.487 0.000 0.000 1.227 398 N HN 0.610 nan 8.380 nan 0.000 0.508 399 L N 1.000 122.179 121.223 -0.073 0.000 2.141 399 L HA -0.054 4.282 4.340 -0.007 0.000 0.209 399 L C -0.270 176.217 176.870 -0.638 0.000 1.094 399 L CA 1.029 55.690 54.840 -0.298 0.000 0.763 399 L CB -0.138 41.766 42.059 -0.258 0.000 0.908 399 L HN 0.532 nan 8.230 nan 0.000 0.437 400 Y N -0.497 119.813 120.300 0.018 0.000 2.346 400 Y HA 0.578 5.120 4.550 -0.014 0.000 0.332 400 Y C -0.147 175.753 175.900 0.001 0.000 0.985 400 Y CA -0.574 57.526 58.100 -0.001 0.000 1.112 400 Y CB 1.312 39.767 38.460 -0.009 0.000 1.170 400 Y HN -0.194 nan 8.280 nan 0.000 0.447 401 L N 0.000 121.285 121.223 0.103 0.000 2.949 401 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 401 L CA 0.000 54.878 54.840 0.064 0.000 0.813 401 L CB 0.000 42.076 42.059 0.028 0.000 0.961 401 L HN 0.000 nan 8.230 nan 0.000 0.502