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_A 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 0.000 174.614 174.600 0.023 0.000 1.055 1 S CA 0.000 58.214 58.200 0.024 0.000 1.107 1 S CB 0.000 63.217 63.200 0.029 0.000 0.593 2 V N 1.289 121.218 119.914 0.025 0.000 3.046 2 V HA 0.737 4.855 4.120 -0.004 0.000 0.316 2 V C -0.973 175.136 176.094 0.025 0.000 1.104 2 V CA -0.852 61.460 62.300 0.022 0.000 1.006 2 V CB 1.994 33.829 31.823 0.019 0.000 1.058 2 V HN 0.871 nan 8.190 nan 0.000 0.440 3 V N 5.279 125.206 119.914 0.021 0.000 2.421 3 V HA 0.269 4.387 4.120 -0.004 0.000 0.271 3 V C -0.049 176.060 176.094 0.024 0.000 1.031 3 V CA 0.185 62.495 62.300 0.017 0.000 1.032 3 V CB 0.702 32.531 31.823 0.010 0.000 1.009 3 V HN 0.550 nan 8.190 nan 0.000 0.477 4 V N 6.936 126.867 119.914 0.028 0.000 2.604 4 V HA 0.531 4.649 4.120 -0.004 0.000 0.305 4 V C -0.193 175.906 176.094 0.009 0.000 1.043 4 V CA -0.545 61.784 62.300 0.048 0.000 0.888 4 V CB 2.193 34.067 31.823 0.085 0.000 0.995 4 V HN 0.657 nan 8.190 nan 0.000 0.429 5 I N 4.234 124.777 120.570 -0.045 0.000 2.362 5 I HA 0.596 4.764 4.170 -0.004 0.000 0.289 5 I C 0.180 176.146 176.117 -0.250 0.000 0.994 5 I CA -0.016 61.127 61.300 -0.261 0.000 1.158 5 I CB 1.904 39.586 38.000 -0.531 0.000 1.315 5 I HN 0.767 nan 8.210 nan 0.000 0.451 6 S N 3.740 119.322 115.700 -0.198 0.000 2.671 6 S HA 0.402 4.870 4.470 -0.004 0.000 0.299 6 S C 0.348 174.930 174.600 -0.029 0.000 1.116 6 S CA -0.765 57.332 58.200 -0.171 0.000 0.912 6 S CB 2.094 65.299 63.200 0.008 0.000 1.130 6 S HN 0.641 nan 8.310 nan 0.000 0.501 7 Q N 0.354 120.133 119.800 -0.036 0.000 2.124 7 Q HA -0.042 4.295 4.340 -0.004 0.000 0.202 7 Q C 2.340 178.416 176.000 0.126 0.000 0.977 7 Q CA 1.645 57.524 55.803 0.126 0.000 0.850 7 Q CB -0.521 28.202 28.738 -0.025 0.000 0.901 7 Q HN 0.884 nan 8.270 nan 0.000 0.429 8 A N 0.343 123.209 122.820 0.076 0.000 1.929 8 A HA -0.017 4.301 4.320 -0.004 0.000 0.216 8 A C 1.082 178.785 177.584 0.197 0.000 1.176 8 A CA 0.831 52.949 52.037 0.135 0.000 0.628 8 A CB 0.168 19.246 19.000 0.130 0.000 0.816 8 A HN 0.271 nan 8.150 nan 0.000 0.444 9 L N 0.111 121.434 121.223 0.167 0.000 2.480 9 L HA 0.263 4.601 4.340 -0.004 0.000 0.253 9 L C -2.068 174.842 176.870 0.067 0.000 1.324 9 L CA -1.191 53.752 54.840 0.172 0.000 0.916 9 L CB 2.119 44.280 42.059 0.170 0.000 1.160 9 L HN 0.117 nan 8.230 nan 0.000 0.503 10 P HA -0.008 nan 4.420 nan 0.000 0.241 10 P C 0.369 177.592 177.300 -0.129 0.000 1.191 10 P CA 0.517 63.597 63.100 -0.032 0.000 0.771 10 P CB 0.650 32.483 31.700 0.221 0.000 0.929 11 V N 3.688 123.504 119.914 -0.162 0.000 2.275 11 V HA 0.257 4.375 4.120 -0.004 0.000 0.272 11 V C -2.119 173.895 176.094 -0.134 0.000 1.028 11 V CA -1.899 60.258 62.300 -0.239 0.000 0.810 11 V CB 0.970 32.477 31.823 -0.527 0.000 1.043 11 V HN 0.024 nan 8.190 nan 0.000 0.453 12 P HA 0.301 nan 4.420 nan 0.000 0.272 12 P C -0.118 177.157 177.300 -0.041 0.000 1.223 12 P CA 0.122 63.194 63.100 -0.047 0.000 0.784 12 P CB 0.704 32.381 31.700 -0.038 0.000 0.923 13 T N -0.636 113.911 114.554 -0.011 0.000 2.908 13 T HA 0.562 4.910 4.350 -0.004 0.000 0.290 13 T C 0.079 174.787 174.700 0.014 0.000 1.034 13 T CA -1.121 60.977 62.100 -0.003 0.000 1.010 13 T CB 1.536 70.409 68.868 0.007 0.000 1.068 13 T HN 0.230 nan 8.240 nan 0.000 0.481 14 R N 1.010 121.520 120.500 0.015 0.000 2.500 14 R HA 0.572 4.910 4.340 -0.004 0.000 0.275 14 R C -0.547 175.770 176.300 0.028 0.000 1.051 14 R CA -0.864 55.248 56.100 0.020 0.000 1.088 14 R CB 0.704 31.015 30.300 0.018 0.000 1.063 14 R HN 0.532 nan 8.270 nan 0.000 0.511 15 I N 3.991 124.577 120.570 0.026 0.000 2.497 15 I HA 0.257 4.425 4.170 -0.004 0.000 0.284 15 I C -2.099 174.031 176.117 0.021 0.000 1.060 15 I CA -2.457 58.860 61.300 0.028 0.000 1.071 15 I CB 1.553 39.572 38.000 0.032 0.000 1.216 15 I HN 0.382 nan 8.210 nan 0.000 0.442 16 P HA 0.587 nan 4.420 nan 0.000 0.274 16 P C -0.125 177.190 177.300 0.025 0.000 1.246 16 P CA -0.020 63.092 63.100 0.021 0.000 0.795 16 P CB 1.501 33.210 31.700 0.015 0.000 1.006 17 G N -1.278 107.539 108.800 0.029 0.000 2.466 17 G HA2 0.462 4.420 3.960 -0.004 0.000 0.291 17 G HA3 0.462 4.420 3.960 -0.004 0.000 0.291 17 G C -1.465 173.458 174.900 0.039 0.000 1.460 17 G CA -0.597 44.523 45.100 0.034 0.000 0.791 17 G HN 0.480 nan 8.290 nan 0.000 0.505 18 V N -1.852 118.089 119.914 0.045 0.000 2.266 18 V HA 0.786 4.904 4.120 -0.004 0.000 0.266 18 V C 0.640 176.769 176.094 0.059 0.000 1.036 18 V CA -0.348 61.982 62.300 0.049 0.000 0.828 18 V CB 0.258 32.109 31.823 0.047 0.000 1.081 18 V HN 1.723 nan 8.190 nan 0.000 0.449 19 A N 3.299 126.152 122.820 0.055 0.000 2.407 19 A HA 0.531 4.849 4.320 -0.004 0.000 0.248 19 A C 0.249 177.871 177.584 0.063 0.000 1.082 19 A CA -0.185 51.884 52.037 0.053 0.000 0.785 19 A CB 0.141 19.167 19.000 0.043 0.000 1.020 19 A HN 0.794 nan 8.150 nan 0.000 0.489 20 D N 0.487 120.928 120.400 0.069 0.000 2.387 20 D HA 0.496 5.134 4.640 -0.004 0.000 0.251 20 D C -0.374 175.975 176.300 0.081 0.000 1.141 20 D CA 0.046 54.094 54.000 0.081 0.000 0.987 20 D CB 1.018 41.879 40.800 0.101 0.000 1.116 20 D HN 0.400 nan 8.370 nan 0.000 0.491 21 L N 0.586 121.868 121.223 0.098 0.000 2.322 21 L HA 0.475 4.813 4.340 -0.004 0.000 0.281 21 L C -0.497 176.441 176.870 0.114 0.000 1.014 21 L CA -0.931 54.000 54.840 0.151 0.000 0.815 21 L CB 1.885 44.069 42.059 0.209 0.000 1.247 21 L HN -0.044 nan 8.230 nan 0.000 0.421 22 V N 1.314 121.291 119.914 0.105 0.000 2.604 22 V HA 0.754 4.872 4.120 -0.004 0.000 0.305 22 V C 0.200 176.292 176.094 -0.003 0.000 1.043 22 V CA -0.513 61.790 62.300 0.005 0.000 0.888 22 V CB 1.897 33.699 31.823 -0.034 0.000 0.995 22 V HN 0.878 nan 8.190 nan 0.000 0.429 23 G N 2.650 111.433 108.800 -0.027 0.000 2.609 23 G HA2 0.656 4.614 3.960 -0.004 0.000 0.308 23 G HA3 0.656 4.614 3.960 -0.004 0.000 0.308 23 G C -1.213 173.842 174.900 0.258 0.000 1.369 23 G CA -0.403 44.807 45.100 0.183 0.000 0.958 23 G HN 0.446 nan 8.290 nan 0.000 0.499 24 F N 2.805 122.970 119.950 0.357 0.000 2.406 24 F HA 0.468 4.992 4.527 -0.004 0.000 0.358 24 F C 1.219 177.080 175.800 0.101 0.000 1.161 24 F CA -0.241 57.882 58.000 0.204 0.000 1.185 24 F CB 1.376 40.423 39.000 0.079 0.000 1.421 24 F HN 0.547 nan 8.300 nan 0.000 0.576 25 G N 1.464 110.293 108.800 0.049 0.000 2.583 25 G HA2 0.035 3.993 3.960 -0.004 0.000 0.280 25 G HA3 0.035 3.993 3.960 -0.004 0.000 0.280 25 G C 0.713 175.453 174.900 -0.267 0.000 1.376 25 G CA -0.532 44.133 45.100 -0.725 0.000 1.043 25 G HN 0.459 nan 8.290 nan 0.000 0.538 26 N N -0.721 117.738 118.700 -0.402 0.000 2.104 26 N HA -0.058 4.679 4.740 -0.004 0.000 0.190 26 N C 2.087 177.618 175.510 0.034 0.000 1.024 26 N CA 2.086 55.069 53.050 -0.112 0.000 0.853 26 N CB -0.222 38.154 38.487 -0.185 0.000 1.008 26 N HN 0.442 nan 8.380 nan 0.000 0.424 27 G N -2.312 106.539 108.800 0.084 0.000 3.088 27 G HA2 0.491 4.449 3.960 -0.004 0.000 0.217 27 G HA3 0.491 4.449 3.960 -0.004 0.000 0.217 27 G C 0.447 175.398 174.900 0.085 0.000 1.159 27 G CA 0.330 45.512 45.100 0.137 0.000 0.760 27 G HN 0.692 nan 8.290 nan 0.000 0.550 28 G N -1.225 107.633 108.800 0.098 0.000 2.250 28 G HA2 0.146 4.104 3.960 -0.004 0.000 0.252 28 G HA3 0.146 4.104 3.960 -0.004 0.000 0.252 28 G C -1.327 173.503 174.900 -0.116 0.000 1.325 28 G CA -0.218 44.851 45.100 -0.051 0.000 1.091 28 G HN 0.601 nan 8.290 nan 0.000 0.476 29 V N 0.950 120.665 119.914 -0.333 0.000 2.435 29 V HA 0.717 4.835 4.120 -0.004 0.000 0.290 29 V C -0.835 174.943 176.094 -0.527 0.000 1.030 29 V CA -0.369 61.694 62.300 -0.395 0.000 0.881 29 V CB 0.918 32.437 31.823 -0.506 0.000 0.983 29 V HN 0.621 nan 8.190 nan 0.000 0.445 30 Y N 4.638 124.877 120.300 -0.102 0.000 2.462 30 Y HA 0.752 5.300 4.550 -0.004 0.000 0.346 30 Y C 0.130 175.990 175.900 -0.066 0.000 0.976 30 Y CA -0.939 57.157 58.100 -0.006 0.000 1.044 30 Y CB 2.031 40.581 38.460 0.150 0.000 1.230 30 Y HN 0.645 nan 8.280 nan 0.000 0.455 31 I N 0.457 121.092 120.570 0.107 0.000 2.785 31 I HA 0.718 4.886 4.170 -0.004 0.000 0.302 31 I C -1.358 174.820 176.117 0.102 0.000 1.069 31 I CA -1.093 60.252 61.300 0.075 0.000 1.045 31 I CB 2.469 40.514 38.000 0.074 0.000 1.236 31 I HN 0.515 nan 8.210 nan 0.000 0.429 32 I N 4.239 124.861 120.570 0.085 0.000 2.405 32 I HA 0.382 4.550 4.170 -0.004 0.000 0.280 32 I C -0.106 176.059 176.117 0.081 0.000 1.027 32 I CA -0.569 60.773 61.300 0.069 0.000 1.161 32 I CB 1.242 39.266 38.000 0.041 0.000 1.300 32 I HN 0.602 nan 8.210 nan 0.000 0.463 33 R N 5.006 125.560 120.500 0.091 0.000 2.442 33 R HA 0.086 4.424 4.340 -0.004 0.000 0.291 33 R C 0.135 176.478 176.300 0.071 0.000 1.069 33 R CA 0.038 56.201 56.100 0.105 0.000 1.022 33 R CB 0.318 30.680 30.300 0.105 0.000 0.976 33 R HN 0.486 nan 8.270 nan 0.000 0.443 34 N N 2.534 121.279 118.700 0.076 0.000 2.399 34 N HA 0.084 4.822 4.740 -0.004 0.000 0.259 34 N C -1.575 173.960 175.510 0.041 0.000 1.160 34 N CA 0.393 53.476 53.050 0.055 0.000 0.946 34 N CB 0.219 38.743 38.487 0.061 0.000 1.156 34 N HN 0.718 nan 8.380 nan 0.000 0.489 35 S N 2.141 117.857 115.700 0.027 0.000 2.655 35 S HA 0.276 4.743 4.470 -0.004 0.000 0.266 35 S C 1.001 175.607 174.600 0.010 0.000 1.149 35 S CA -0.825 57.384 58.200 0.015 0.000 0.818 35 S CB 0.308 63.514 63.200 0.009 0.000 1.130 35 S HN 0.222 nan 8.310 nan 0.000 0.476 36 L N -0.266 120.960 121.223 0.005 0.000 2.265 36 L HA 0.101 4.438 4.340 -0.004 0.000 0.215 36 L C 0.621 177.492 176.870 0.002 0.000 1.117 36 L CA 1.003 55.844 54.840 0.003 0.000 0.782 36 L CB -0.463 41.596 42.059 0.000 0.000 0.914 36 L HN 0.577 nan 8.230 nan 0.000 0.441 37 L N 0.828 122.052 121.223 0.002 0.000 2.262 37 L HA 0.412 4.750 4.340 -0.004 0.000 0.288 37 L C -0.331 176.541 176.870 0.004 0.000 1.035 37 L CA -0.081 54.761 54.840 0.002 0.000 0.820 37 L CB 0.799 42.860 42.059 0.004 0.000 1.204 37 L HN -0.103 nan 8.230 nan 0.000 0.424 38 I N 6.364 126.932 120.570 -0.003 0.000 2.312 38 I HA 0.419 4.587 4.170 -0.004 0.000 0.290 38 I C -0.277 175.834 176.117 -0.009 0.000 1.008 38 I CA -0.273 61.021 61.300 -0.009 0.000 1.226 38 I CB 0.797 38.781 38.000 -0.026 0.000 1.371 38 I HN 0.721 nan 8.210 nan 0.000 0.468 39 Q N 4.662 124.464 119.800 0.004 0.000 2.578 39 Q HA 0.592 4.930 4.340 -0.004 0.000 0.284 39 Q C -1.991 174.030 176.000 0.034 0.000 0.960 39 Q CA -1.009 54.802 55.803 0.013 0.000 0.809 39 Q CB 2.296 31.047 28.738 0.022 0.000 1.462 39 Q HN 0.268 nan 8.270 nan 0.000 0.392 40 V N 1.451 121.393 119.914 0.047 0.000 2.439 40 V HA 0.502 4.620 4.120 -0.004 0.000 0.282 40 V C -0.516 175.661 176.094 0.139 0.000 1.039 40 V CA -0.528 61.828 62.300 0.094 0.000 0.913 40 V CB 1.457 33.328 31.823 0.080 0.000 0.983 40 V HN 0.598 nan 8.190 nan 0.000 0.460 41 V N 4.919 124.931 119.914 0.163 0.000 2.487 41 V HA 0.384 4.502 4.120 -0.004 0.000 0.298 41 V C 0.055 176.235 176.094 0.144 0.000 1.028 41 V CA -1.027 61.360 62.300 0.144 0.000 0.860 41 V CB 1.750 33.638 31.823 0.108 0.000 0.991 41 V HN 0.840 nan 8.190 nan 0.000 0.427 42 K N 3.034 123.493 120.400 0.099 0.000 2.349 42 K HA 0.353 4.671 4.320 -0.004 0.000 0.288 42 K C 0.646 177.174 176.600 -0.120 0.000 1.058 42 K CA -0.122 56.062 56.287 -0.172 0.000 0.953 42 K CB 1.270 33.658 32.500 -0.187 0.000 0.997 42 K HN 0.649 nan 8.250 nan 0.000 0.477 43 V N 2.381 122.185 119.914 -0.183 0.000 3.455 43 V HA 0.342 4.460 4.120 -0.004 0.000 0.250 43 V C 0.384 176.446 176.094 -0.055 0.000 1.230 43 V CA -0.073 62.199 62.300 -0.047 0.000 1.105 43 V CB 0.031 31.882 31.823 0.046 0.000 0.850 43 V HN 0.553 nan 8.190 nan 0.000 0.461 44 I N 1.135 121.609 120.570 -0.160 0.000 2.607 44 I HA 0.367 4.535 4.170 -0.004 0.000 0.290 44 I C -0.374 175.673 176.117 -0.116 0.000 1.129 44 I CA -0.230 61.027 61.300 -0.072 0.000 1.042 44 I CB 2.128 40.138 38.000 0.016 0.000 1.242 44 I HN 0.016 nan 8.210 nan 0.000 0.421 45 N N 5.198 123.850 118.700 -0.080 0.000 3.259 45 N HA 0.164 4.902 4.740 -0.004 0.000 0.308 45 N C -0.619 174.831 175.510 -0.099 0.000 1.334 45 N CA 0.066 53.064 53.050 -0.087 0.000 1.202 45 N CB 0.116 38.568 38.487 -0.059 0.000 1.485 45 N HN 0.552 nan 8.380 nan 0.000 0.549 46 N N -0.090 118.541 118.700 -0.115 0.000 3.261 46 N HA 0.138 4.876 4.740 -0.004 0.000 0.248 46 N C -0.670 174.703 175.510 -0.227 0.000 1.498 46 N CA -0.339 52.564 53.050 -0.246 0.000 0.884 46 N CB 0.486 38.680 38.487 -0.488 0.000 1.428 46 N HN 0.080 nan 8.380 nan 0.000 0.517 47 F N -2.021 117.598 119.950 -0.550 0.000 3.006 47 F HA -0.130 4.395 4.527 -0.002 0.000 0.289 47 F C 0.798 176.342 175.800 -0.427 0.000 0.772 47 F CA 1.091 58.415 58.000 -1.126 0.000 1.162 47 F CB -1.739 36.909 39.000 -0.587 0.000 1.382 47 F HN 0.442 nan 8.300 nan 0.000 0.406 48 G N -1.955 106.843 108.800 -0.003 0.000 2.568 48 G HA2 0.428 4.386 3.960 -0.004 0.000 0.313 48 G HA3 0.428 4.386 3.960 -0.004 0.000 0.313 48 G C 0.012 175.065 174.900 0.256 0.000 1.227 48 G CA -0.430 44.768 45.100 0.162 0.000 0.979 48 G HN 0.073 nan 8.290 nan 0.000 0.486 49 Y N -0.188 120.177 120.300 0.107 0.000 2.114 49 Y HA -0.118 4.430 4.550 -0.004 0.000 0.284 49 Y C 2.241 178.179 175.900 0.063 0.000 1.143 49 Y CA 2.531 60.687 58.100 0.094 0.000 1.135 49 Y CB 0.369 38.837 38.460 0.014 0.000 0.980 49 Y HN 0.442 nan 8.280 nan 0.000 0.499 50 D N -0.241 120.290 120.400 0.219 0.000 2.216 50 D HA 0.107 4.745 4.640 -0.004 0.000 0.208 50 D C 0.609 176.935 176.300 0.044 0.000 0.960 50 D CA 1.045 55.107 54.000 0.103 0.000 0.861 50 D CB -0.396 40.475 40.800 0.117 0.000 0.985 50 D HN 0.230 nan 8.370 nan 0.000 0.493 51 A N -0.057 122.800 122.820 0.062 0.000 2.990 51 A HA 0.528 4.846 4.320 -0.004 0.000 0.282 51 A C 1.219 178.831 177.584 0.046 0.000 1.688 51 A CA 0.572 52.624 52.037 0.025 0.000 1.391 51 A CB -0.743 18.264 19.000 0.011 0.000 1.112 51 A HN 0.265 nan 8.150 nan 0.000 0.588 52 G N -0.156 108.661 108.800 0.029 0.000 2.336 52 G HA2 0.217 4.175 3.960 -0.004 0.000 0.194 52 G HA3 0.217 4.175 3.960 -0.004 0.000 0.194 52 G C 1.293 176.156 174.900 -0.062 0.000 0.999 52 G CA 0.585 45.718 45.100 0.055 0.000 0.669 52 G HN 2.314 nan 8.290 nan 0.000 0.482 53 G N -1.022 107.749 108.800 -0.048 0.000 2.149 53 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.235 53 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.235 53 G C 0.202 174.953 174.900 -0.248 0.000 1.018 53 G CA 0.426 45.390 45.100 -0.228 0.000 0.728 53 G HN 1.044 nan 8.290 nan 0.000 0.508 54 W N 0.357 121.555 121.300 -0.169 0.000 2.272 54 W HA 0.761 5.419 4.660 -0.003 0.000 0.318 54 W C 0.774 177.342 176.519 0.081 0.000 1.255 54 W CA -0.434 56.920 57.345 0.016 0.000 1.200 54 W CB 0.679 30.151 29.460 0.020 0.000 1.170 54 W HN 0.010 nan 8.180 nan 0.000 0.549 55 R N 2.311 123.076 120.500 0.441 0.000 2.575 55 R HA 0.253 4.590 4.340 -0.004 0.000 0.293 55 R C 0.468 176.841 176.300 0.123 0.000 0.983 55 R CA -0.792 55.386 56.100 0.130 0.000 0.887 55 R CB 1.355 31.579 30.300 -0.127 0.000 1.184 55 R HN 0.400 nan 8.270 nan 0.000 0.445 56 V N 2.148 122.146 119.914 0.140 0.000 2.380 56 V HA -0.244 3.874 4.120 -0.004 0.000 0.251 56 V C 2.097 178.221 176.094 0.049 0.000 1.063 56 V CA 2.285 64.650 62.300 0.109 0.000 1.055 56 V CB -0.279 31.603 31.823 0.099 0.000 0.657 56 V HN 0.713 nan 8.190 nan 0.000 0.455 57 E N 0.120 120.317 120.200 -0.005 0.000 2.489 57 E HA -0.105 4.242 4.350 -0.004 0.000 0.193 57 E C 1.509 178.059 176.600 -0.083 0.000 1.057 57 E CA 0.674 57.059 56.400 -0.026 0.000 0.866 57 E CB 0.078 29.765 29.700 -0.022 0.000 0.916 57 E HN 0.589 nan 8.360 nan 0.000 0.500 58 K N -0.497 119.753 120.400 -0.251 0.000 2.474 58 K HA 0.201 4.518 4.320 -0.004 0.000 0.204 58 K C -0.070 176.331 176.600 -0.332 0.000 1.220 58 K CA 0.136 56.156 56.287 -0.445 0.000 0.966 58 K CB 0.750 32.585 32.500 -1.109 0.000 1.049 58 K HN 0.158 nan 8.250 nan 0.000 0.554 59 H N -0.778 118.372 119.070 0.134 0.000 2.865 59 H HA 0.464 5.018 4.556 -0.004 0.000 0.372 59 H C -1.303 174.199 175.328 0.291 0.000 1.173 59 H CA -1.161 55.027 56.048 0.233 0.000 1.147 59 H CB 2.474 32.376 29.762 0.233 0.000 1.805 59 H HN -0.274 nan 8.280 nan 0.000 0.553 60 V N 1.773 121.999 119.914 0.521 0.000 2.540 60 V HA 0.472 4.589 4.120 -0.004 0.000 0.302 60 V C -0.416 175.921 176.094 0.407 0.000 1.035 60 V CA -0.736 61.787 62.300 0.373 0.000 0.873 60 V CB 1.739 33.687 31.823 0.209 0.000 0.992 60 V HN 0.669 nan 8.190 nan 0.000 0.428 61 R N 4.503 125.071 120.500 0.114 0.000 2.476 61 R HA 0.833 5.171 4.340 -0.004 0.000 0.305 61 R C -1.451 174.775 176.300 -0.123 0.000 0.965 61 R CA -0.471 55.476 56.100 -0.255 0.000 0.867 61 R CB 1.876 31.605 30.300 -0.951 0.000 1.176 61 R HN 0.584 nan 8.270 nan 0.000 0.447 62 L N 2.540 123.717 121.223 -0.076 0.000 2.341 62 L HA 0.598 4.936 4.340 -0.004 0.000 0.254 62 L C -1.199 175.637 176.870 -0.056 0.000 1.040 62 L CA -1.340 53.465 54.840 -0.058 0.000 0.837 62 L CB 1.757 43.839 42.059 0.038 0.000 1.425 62 L HN 0.231 nan 8.230 nan 0.000 0.414 63 L N 1.265 122.407 121.223 -0.134 0.000 2.346 63 L HA 0.899 5.237 4.340 -0.004 0.000 0.276 63 L C -0.227 176.594 176.870 -0.082 0.000 1.006 63 L CA -0.340 54.445 54.840 -0.092 0.000 0.817 63 L CB 1.269 43.263 42.059 -0.108 0.000 1.272 63 L HN 0.816 nan 8.230 nan 0.000 0.421 64 A N 1.755 124.550 122.820 -0.041 0.000 2.605 64 A HA 0.477 4.795 4.320 -0.004 0.000 0.294 64 A C -1.387 176.196 177.584 -0.002 0.000 1.062 64 A CA -0.602 51.424 52.037 -0.019 0.000 0.682 64 A CB 1.446 20.451 19.000 0.008 0.000 1.278 64 A HN 0.594 nan 8.150 nan 0.000 0.410 65 D N 1.840 122.239 120.400 -0.002 0.000 2.393 65 D HA 0.323 4.961 4.640 -0.004 0.000 0.232 65 D C 1.328 177.643 176.300 0.025 0.000 1.192 65 D CA 0.740 54.740 54.000 0.001 0.000 0.882 65 D CB 0.828 41.622 40.800 -0.011 0.000 1.038 65 D HN 0.569 nan 8.370 nan 0.000 0.499 66 T N -0.574 114.009 114.554 0.048 0.000 3.107 66 T HA -0.009 4.339 4.350 -0.004 0.000 0.249 66 T C 1.339 176.060 174.700 0.036 0.000 1.096 66 T CA 0.749 62.902 62.100 0.088 0.000 1.012 66 T CB -0.040 68.942 68.868 0.189 0.000 0.977 66 T HN 0.362 nan 8.240 nan 0.000 0.527 67 T N -3.521 111.040 114.554 0.012 0.000 2.954 67 T HA 0.519 4.867 4.350 -0.004 0.000 0.252 67 T C 1.861 176.550 174.700 -0.019 0.000 0.983 67 T CA 0.738 62.833 62.100 -0.008 0.000 0.941 67 T CB 0.040 68.908 68.868 -0.001 0.000 1.141 67 T HN 0.856 nan 8.240 nan 0.000 0.500 68 G N 2.655 111.446 108.800 -0.014 0.000 2.179 68 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.220 68 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.220 68 G C 0.420 175.314 174.900 -0.010 0.000 0.990 68 G CA 0.445 45.536 45.100 -0.015 0.000 0.646 68 G HN 0.741 nan 8.290 nan 0.000 0.517 69 D N 0.428 120.823 120.400 -0.007 0.000 2.319 69 D HA 0.147 4.785 4.640 -0.004 0.000 0.230 69 D C 0.831 177.134 176.300 0.006 0.000 1.094 69 D CA 0.100 54.099 54.000 -0.001 0.000 0.856 69 D CB -1.109 39.691 40.800 0.001 0.000 0.915 69 D HN 0.590 nan 8.370 nan 0.000 0.517 70 N N -0.707 117.992 118.700 -0.001 0.000 2.741 70 N HA -0.204 4.533 4.740 -0.004 0.000 0.250 70 N C -0.931 174.572 175.510 -0.011 0.000 1.115 70 N CA 0.627 53.677 53.050 0.000 0.000 0.724 70 N CB -0.903 37.593 38.487 0.014 0.000 1.090 70 N HN 0.468 nan 8.380 nan 0.000 0.558 71 Q N -0.024 119.752 119.800 -0.041 0.000 2.312 71 Q HA 0.535 4.873 4.340 -0.004 0.000 0.263 71 Q C -0.733 175.187 176.000 -0.134 0.000 0.995 71 Q CA -0.610 55.111 55.803 -0.136 0.000 0.853 71 Q CB 1.926 30.590 28.738 -0.123 0.000 1.300 71 Q HN 0.055 nan 8.270 nan 0.000 0.448 72 S N 1.803 117.394 115.700 -0.182 0.000 2.562 72 S HA 0.266 4.734 4.470 -0.004 0.000 0.275 72 S C -0.532 174.083 174.600 0.025 0.000 1.281 72 S CA -0.655 57.501 58.200 -0.074 0.000 1.045 72 S CB 0.589 63.745 63.200 -0.073 0.000 0.962 72 S HN 0.404 nan 8.310 nan 0.000 0.503 73 D N 1.111 121.549 120.400 0.064 0.000 2.326 73 D HA 0.387 5.025 4.640 -0.004 0.000 0.251 73 D C -0.448 175.880 176.300 0.046 0.000 1.023 73 D CA -0.431 53.657 54.000 0.147 0.000 0.966 73 D CB 1.344 42.197 40.800 0.089 0.000 1.156 73 D HN 0.174 nan 8.370 nan 0.000 0.494 74 V N 1.324 121.221 119.914 -0.028 0.000 2.432 74 V HA 0.272 4.390 4.120 -0.004 0.000 0.275 74 V C 0.096 176.013 176.094 -0.295 0.000 1.043 74 V CA -0.494 61.645 62.300 -0.268 0.000 0.925 74 V CB 1.482 32.956 31.823 -0.582 0.000 0.985 74 V HN 0.239 nan 8.190 nan 0.000 0.466 75 V N 4.063 123.812 119.914 -0.274 0.000 2.487 75 V HA 0.821 4.939 4.120 -0.004 0.000 0.298 75 V C 0.438 176.405 176.094 -0.212 0.000 1.028 75 V CA -0.339 61.833 62.300 -0.214 0.000 0.860 75 V CB 1.824 33.537 31.823 -0.183 0.000 0.991 75 V HN 0.953 nan 8.190 nan 0.000 0.427 76 G N 2.952 111.744 108.800 -0.014 0.000 2.590 76 G HA2 0.673 4.631 3.960 -0.004 0.000 0.310 76 G HA3 0.673 4.631 3.960 -0.004 0.000 0.310 76 G C -1.206 173.934 174.900 0.399 0.000 1.347 76 G CA -0.478 44.781 45.100 0.266 0.000 0.963 76 G HN 0.455 nan 8.290 nan 0.000 0.494 77 F N 2.688 122.927 119.950 0.481 0.000 2.377 77 F HA 0.457 4.981 4.527 -0.004 0.000 0.360 77 F C 1.245 177.285 175.800 0.399 0.000 1.147 77 F CA -0.157 58.051 58.000 0.347 0.000 1.170 77 F CB 1.357 40.471 39.000 0.190 0.000 1.339 77 F HN 0.577 nan 8.300 nan 0.000 0.552 78 G N 1.565 110.582 108.800 0.361 0.000 2.695 78 G HA2 0.139 4.097 3.960 -0.004 0.000 0.213 78 G HA3 0.139 4.097 3.960 -0.004 0.000 0.213 78 G C 0.623 175.485 174.900 -0.063 0.000 1.406 78 G CA -0.186 44.711 45.100 -0.339 0.000 1.049 78 G HN 0.457 nan 8.290 nan 0.000 0.573 79 E N -0.520 119.522 120.200 -0.263 0.000 2.076 79 E HA -0.015 4.333 4.350 -0.004 0.000 0.190 79 E C 1.604 178.295 176.600 0.151 0.000 0.979 79 E CA 1.305 57.721 56.400 0.026 0.000 0.807 79 E CB 0.115 29.752 29.700 -0.105 0.000 0.761 79 E HN 0.429 nan 8.360 nan 0.000 0.454 80 N N -0.948 117.843 118.700 0.151 0.000 2.159 80 N HA 0.244 4.982 4.740 -0.004 0.000 0.217 80 N C -0.026 175.555 175.510 0.118 0.000 1.223 80 N CA 0.656 53.794 53.050 0.146 0.000 0.896 80 N CB 1.997 40.561 38.487 0.128 0.000 1.064 80 N HN 0.157 nan 8.380 nan 0.000 0.518 81 G N -0.131 108.756 108.800 0.145 0.000 2.325 81 G HA2 0.259 4.217 3.960 -0.004 0.000 0.295 81 G HA3 0.259 4.217 3.960 -0.004 0.000 0.295 81 G C -1.829 173.072 174.900 0.001 0.000 1.274 81 G CA -0.487 44.612 45.100 -0.002 0.000 0.857 81 G HN -0.121 nan 8.290 nan 0.000 0.499 82 V N 0.171 119.959 119.914 -0.209 0.000 2.407 82 V HA 0.620 4.738 4.120 -0.004 0.000 0.278 82 V C -0.939 174.954 176.094 -0.334 0.000 1.037 82 V CA -0.132 62.003 62.300 -0.275 0.000 0.900 82 V CB 1.011 32.526 31.823 -0.514 0.000 0.983 82 V HN 0.568 nan 8.190 nan 0.000 0.459 83 W N 4.812 126.098 121.300 -0.023 0.000 2.632 83 W HA 0.774 5.431 4.660 -0.004 0.000 0.328 83 W C -0.451 176.153 176.519 0.141 0.000 1.044 83 W CA -0.400 57.004 57.345 0.098 0.000 1.225 83 W CB 1.526 31.125 29.460 0.232 0.000 1.396 83 W HN 0.318 nan 8.180 nan 0.000 0.499 84 I N 2.618 123.381 120.570 0.322 0.000 2.498 84 I HA 0.283 4.451 4.170 -0.004 0.000 0.290 84 I C -0.339 175.954 176.117 0.293 0.000 1.032 84 I CA -0.882 60.547 61.300 0.215 0.000 1.073 84 I CB 2.019 40.059 38.000 0.066 0.000 1.251 84 I HN 0.157 nan 8.210 nan 0.000 0.426 85 S N 3.696 119.560 115.700 0.273 0.000 2.448 85 S HA 0.330 4.798 4.470 -0.004 0.000 0.320 85 S C 0.152 174.918 174.600 0.277 0.000 1.071 85 S CA -0.656 57.717 58.200 0.289 0.000 1.113 85 S CB 0.993 64.396 63.200 0.338 0.000 0.972 85 S HN 0.722 nan 8.310 nan 0.000 0.465 86 T N 1.446 116.123 114.554 0.205 0.000 2.913 86 T HA 0.275 4.623 4.350 -0.004 0.000 0.297 86 T C 0.175 174.885 174.700 0.017 0.000 1.029 86 T CA -0.860 61.316 62.100 0.127 0.000 1.104 86 T CB 0.405 69.312 68.868 0.064 0.000 0.964 86 T HN 0.411 nan 8.240 nan 0.000 0.532 87 N N 1.885 120.475 118.700 -0.182 0.000 2.452 87 N HA 0.060 4.798 4.740 -0.004 0.000 0.266 87 N C 0.453 175.753 175.510 -0.350 0.000 1.175 87 N CA -0.274 52.377 53.050 -0.664 0.000 0.945 87 N CB 0.370 38.537 38.487 -0.533 0.000 1.063 87 N HN 0.519 nan 8.380 nan 0.000 0.472 88 N N 2.472 120.958 118.700 -0.357 0.000 2.467 88 N HA 0.045 4.783 4.740 -0.004 0.000 0.184 88 N C 1.043 176.508 175.510 -0.074 0.000 1.106 88 N CA 0.842 53.805 53.050 -0.145 0.000 0.892 88 N CB 0.153 38.581 38.487 -0.098 0.000 0.969 88 N HN 0.818 nan 8.380 nan 0.000 0.454 89 G N 1.349 110.136 108.800 -0.023 0.000 2.194 89 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.236 89 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.236 89 G C 0.183 175.065 174.900 -0.030 0.000 0.987 89 G CA 0.296 45.459 45.100 0.104 0.000 0.635 89 G HN 0.525 nan 8.290 nan 0.000 0.520 90 N N -0.027 118.651 118.700 -0.036 0.000 2.517 90 N HA 0.217 4.955 4.740 -0.004 0.000 0.285 90 N C 0.502 175.999 175.510 -0.021 0.000 1.528 90 N CA -0.146 52.856 53.050 -0.081 0.000 0.892 90 N CB -0.385 38.071 38.487 -0.053 0.000 1.356 90 N HN 0.171 nan 8.380 nan 0.000 0.495 91 N N -0.305 118.440 118.700 0.075 0.000 2.741 91 N HA -0.154 4.584 4.740 -0.004 0.000 0.250 91 N C -0.843 174.767 175.510 0.166 0.000 1.115 91 N CA 1.708 54.865 53.050 0.178 0.000 0.724 91 N CB -1.857 36.698 38.487 0.114 0.000 1.090 91 N HN 0.844 nan 8.380 nan 0.000 0.558 92 T N -3.526 111.067 114.554 0.064 0.000 2.906 92 T HA 0.823 5.171 4.350 -0.004 0.000 0.295 92 T C -0.501 174.152 174.700 -0.079 0.000 1.075 92 T CA -0.719 61.446 62.100 0.109 0.000 1.005 92 T CB 2.113 71.016 68.868 0.058 0.000 1.136 92 T HN 0.020 nan 8.240 nan 0.000 0.498 93 F N 0.214 120.182 119.950 0.030 0.000 2.613 93 F HA 0.583 5.108 4.527 -0.004 0.000 0.314 93 F C 0.327 176.150 175.800 0.040 0.000 1.075 93 F CA -1.326 56.691 58.000 0.028 0.000 0.945 93 F CB 2.146 41.150 39.000 0.008 0.000 1.310 93 F HN 0.690 nan 8.300 nan 0.000 0.467 94 V N 0.802 120.846 119.914 0.217 0.000 2.740 94 V HA 0.414 4.532 4.120 -0.004 0.000 0.303 94 V C -1.001 175.201 176.094 0.181 0.000 1.054 94 V CA 0.363 62.759 62.300 0.159 0.000 1.106 94 V CB 1.135 33.039 31.823 0.135 0.000 0.957 94 V HN 0.779 nan 8.190 nan 0.000 0.486 95 D N 4.979 125.455 120.400 0.127 0.000 2.861 95 D HA 0.508 5.146 4.640 -0.004 0.000 0.216 95 D C -2.509 173.832 176.300 0.067 0.000 1.323 95 D CA -0.795 53.264 54.000 0.099 0.000 0.917 95 D CB 2.009 42.855 40.800 0.076 0.000 1.582 95 D HN 0.739 nan 8.370 nan 0.000 0.576 96 P HA 0.375 nan 4.420 nan 0.000 0.272 96 P C -2.563 174.823 177.300 0.144 0.000 1.230 96 P CA -0.996 62.137 63.100 0.056 0.000 0.788 96 P CB -0.085 31.634 31.700 0.032 0.000 0.949 97 P HA 0.108 nan 4.420 nan 0.000 0.271 97 P C -0.462 177.119 177.300 0.469 0.000 1.233 97 P CA -0.076 63.235 63.100 0.352 0.000 0.789 97 P CB 0.534 32.492 31.700 0.430 0.000 0.951 98 K N 1.170 121.791 120.400 0.369 0.000 2.182 98 K HA 0.405 4.723 4.320 -0.004 0.000 0.262 98 K C -0.230 176.311 176.600 -0.098 0.000 0.957 98 K CA -0.645 55.744 56.287 0.171 0.000 0.842 98 K CB 0.616 33.167 32.500 0.084 0.000 1.099 98 K HN 0.277 nan 8.250 nan 0.000 0.438 99 M N 7.011 126.233 119.600 -0.630 0.000 2.108 99 M HA 0.095 4.573 4.480 -0.004 0.000 0.347 99 M C 0.121 176.109 176.300 -0.520 0.000 1.326 99 M CA -0.194 54.424 55.300 -1.137 0.000 1.126 99 M CB 0.673 32.296 32.600 -1.627 0.000 1.606 99 M HN 0.683 nan 8.290 nan 0.000 0.462 100 V N 4.569 124.239 119.914 -0.407 0.000 3.471 100 V HA 0.334 4.451 4.120 -0.004 0.000 0.258 100 V C 0.019 176.007 176.094 -0.177 0.000 1.192 100 V CA 0.179 62.352 62.300 -0.211 0.000 1.116 100 V CB 0.418 32.136 31.823 -0.175 0.000 0.792 100 V HN 0.676 nan 8.190 nan 0.000 0.459 101 L N 1.010 122.079 121.223 -0.256 0.000 2.676 101 L HA 0.781 5.119 4.340 -0.004 0.000 0.262 101 L C -0.140 176.649 176.870 -0.134 0.000 0.932 101 L CA 0.033 54.792 54.840 -0.135 0.000 0.932 101 L CB 1.569 43.581 42.059 -0.078 0.000 1.355 101 L HN 0.087 nan 8.230 nan 0.000 0.421 102 A N 3.828 126.595 122.820 -0.089 0.000 3.091 102 A HA 0.651 4.969 4.320 -0.004 0.000 0.264 102 A C -0.037 177.530 177.584 -0.028 0.000 1.673 102 A CA 0.022 52.022 52.037 -0.062 0.000 1.362 102 A CB -0.929 18.039 19.000 -0.053 0.000 1.137 102 A HN 0.649 nan 8.150 nan 0.000 0.617 103 N N -0.742 117.951 118.700 -0.012 0.000 3.106 103 N HA 0.436 5.174 4.740 -0.004 0.000 0.253 103 N C -0.325 175.158 175.510 -0.044 0.000 1.506 103 N CA -0.936 52.068 53.050 -0.076 0.000 0.876 103 N CB 0.407 38.791 38.487 -0.172 0.000 1.452 103 N HN 0.277 nan 8.380 nan 0.000 0.542 104 F N -1.746 117.924 119.950 -0.467 0.000 3.093 104 F HA -0.160 4.366 4.527 -0.002 0.000 0.287 104 F C 0.180 175.723 175.800 -0.428 0.000 0.882 104 F CA 0.933 58.251 58.000 -1.136 0.000 1.063 104 F CB -1.777 36.849 39.000 -0.623 0.000 1.097 104 F HN 0.511 nan 8.300 nan 0.000 0.604 105 A N -1.559 121.288 122.820 0.045 0.000 2.527 105 A HA 0.651 4.969 4.320 -0.004 0.000 0.293 105 A C 0.288 178.080 177.584 0.346 0.000 1.117 105 A CA -0.522 51.677 52.037 0.271 0.000 0.723 105 A CB 0.481 19.616 19.000 0.224 0.000 1.313 105 A HN 0.130 nan 8.150 nan 0.000 0.411 106 Y N 0.843 121.284 120.300 0.235 0.000 2.165 106 Y HA -0.046 4.502 4.550 -0.004 0.000 0.286 106 Y C 1.857 177.834 175.900 0.127 0.000 1.155 106 Y CA 2.964 61.169 58.100 0.174 0.000 1.164 106 Y CB 0.117 38.641 38.460 0.107 0.000 0.978 106 Y HN 0.636 nan 8.280 nan 0.000 0.513 107 A N -1.044 121.932 122.820 0.259 0.000 2.630 107 A HA 0.718 5.036 4.320 -0.004 0.000 0.290 107 A C 0.070 177.712 177.584 0.097 0.000 1.267 107 A CA 0.254 52.376 52.037 0.141 0.000 0.950 107 A CB -0.664 18.438 19.000 0.169 0.000 1.144 107 A HN 0.348 nan 8.150 nan 0.000 0.527 108 A N -0.969 121.917 122.820 0.111 0.000 2.768 108 A HA 0.559 4.877 4.320 -0.004 0.000 0.299 108 A C 0.834 178.485 177.584 0.113 0.000 1.171 108 A CA 0.279 52.361 52.037 0.075 0.000 0.759 108 A CB -0.338 18.695 19.000 0.055 0.000 1.267 108 A HN 1.804 nan 8.150 nan 0.000 0.421 109 G N 0.621 109.465 108.800 0.073 0.000 2.176 109 G HA2 0.195 4.153 3.960 -0.004 0.000 0.232 109 G HA3 0.195 4.153 3.960 -0.004 0.000 0.232 109 G C 1.583 176.471 174.900 -0.021 0.000 0.986 109 G CA 0.818 45.963 45.100 0.074 0.000 0.643 109 G HN 2.642 nan 8.290 nan 0.000 0.522 110 G N -1.192 107.608 108.800 -0.001 0.000 2.273 110 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.280 110 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.280 110 G C 0.324 175.149 174.900 -0.125 0.000 1.047 110 G CA 0.583 45.601 45.100 -0.137 0.000 0.869 110 G HN 1.132 nan 8.290 nan 0.000 0.502 111 W N -0.298 120.954 121.300 -0.082 0.000 2.218 111 W HA 0.733 5.391 4.660 -0.003 0.000 0.326 111 W C 0.820 177.412 176.519 0.121 0.000 1.276 111 W CA -0.425 56.983 57.345 0.105 0.000 1.210 111 W CB 0.713 30.219 29.460 0.076 0.000 1.143 111 W HN 0.033 nan 8.180 nan 0.000 0.563 112 R N 2.309 123.049 120.500 0.400 0.000 2.538 112 R HA 0.239 4.577 4.340 -0.004 0.000 0.292 112 R C 0.405 176.740 176.300 0.058 0.000 1.008 112 R CA -0.734 55.401 56.100 0.058 0.000 0.896 112 R CB 1.358 31.512 30.300 -0.244 0.000 1.187 112 R HN 0.406 nan 8.270 nan 0.000 0.440 113 V N 2.257 122.236 119.914 0.108 0.000 2.469 113 V HA -0.226 3.892 4.120 -0.004 0.000 0.251 113 V C 2.081 178.189 176.094 0.023 0.000 1.064 113 V CA 2.139 64.491 62.300 0.086 0.000 1.066 113 V CB -0.271 31.602 31.823 0.083 0.000 0.667 113 V HN 0.692 nan 8.190 nan 0.000 0.461 114 E N 0.325 120.507 120.200 -0.029 0.000 2.481 114 E HA -0.118 4.230 4.350 -0.004 0.000 0.195 114 E C 1.493 178.049 176.600 -0.073 0.000 1.047 114 E CA 0.679 57.058 56.400 -0.035 0.000 0.867 114 E CB 0.035 29.716 29.700 -0.031 0.000 0.858 114 E HN 0.592 nan 8.360 nan 0.000 0.513 115 K N -0.457 119.800 120.400 -0.239 0.000 2.435 115 K HA 0.215 4.533 4.320 -0.004 0.000 0.199 115 K C 0.061 176.556 176.600 -0.174 0.000 1.153 115 K CA 0.144 56.215 56.287 -0.360 0.000 0.974 115 K CB 0.774 32.620 32.500 -1.089 0.000 0.997 115 K HN 0.160 nan 8.250 nan 0.000 0.547 116 H N -0.610 118.512 119.070 0.086 0.000 2.894 116 H HA 0.497 5.051 4.556 -0.004 0.000 0.368 116 H C -1.018 174.401 175.328 0.152 0.000 1.181 116 H CA -1.037 55.100 56.048 0.148 0.000 1.146 116 H CB 2.418 32.270 29.762 0.150 0.000 1.839 116 H HN -0.161 nan 8.280 nan 0.000 0.557 117 I N 1.400 122.160 120.570 0.317 0.000 2.498 117 I HA 0.414 4.581 4.170 -0.004 0.000 0.290 117 I C -0.625 175.464 176.117 -0.047 0.000 1.032 117 I CA -0.569 60.725 61.300 -0.011 0.000 1.073 117 I CB 1.982 39.801 38.000 -0.301 0.000 1.251 117 I HN 0.344 nan 8.210 nan 0.000 0.426 118 R N 5.159 125.464 120.500 -0.325 0.000 2.439 118 R HA 0.656 4.994 4.340 -0.004 0.000 0.310 118 R C -1.549 174.538 176.300 -0.356 0.000 0.955 118 R CA -0.518 55.276 56.100 -0.510 0.000 0.853 118 R CB 1.746 31.419 30.300 -1.045 0.000 1.171 118 R HN 0.303 nan 8.270 nan 0.000 0.449 119 F N 1.701 121.602 119.950 -0.083 0.000 2.598 119 F HA 0.566 5.092 4.527 -0.002 0.000 0.327 119 F C 0.035 175.876 175.800 0.068 0.000 1.057 119 F CA -1.320 56.697 58.000 0.028 0.000 0.957 119 F CB 1.490 40.548 39.000 0.097 0.000 1.278 119 F HN 0.108 nan 8.300 nan 0.000 0.484 120 M N 1.819 121.592 119.600 0.287 0.000 2.311 120 M HA 0.741 5.219 4.480 -0.004 0.000 0.325 120 M C -0.791 175.579 176.300 0.117 0.000 1.061 120 M CA -0.727 54.679 55.300 0.176 0.000 0.957 120 M CB 1.187 33.865 32.600 0.130 0.000 1.646 120 M HN 0.685 nan 8.290 nan 0.000 0.434 121 A N 1.957 124.841 122.820 0.106 0.000 2.566 121 A HA 0.483 4.800 4.320 -0.004 0.000 0.297 121 A C -1.283 176.340 177.584 0.065 0.000 1.059 121 A CA -0.752 51.330 52.037 0.075 0.000 0.691 121 A CB 1.201 20.259 19.000 0.096 0.000 1.282 121 A HN 0.678 nan 8.150 nan 0.000 0.401 122 D N 2.535 122.959 120.400 0.040 0.000 2.416 122 D HA 0.279 4.916 4.640 -0.004 0.000 0.240 122 D C 0.538 176.852 176.300 0.024 0.000 1.250 122 D CA 0.036 54.050 54.000 0.024 0.000 0.967 122 D CB 0.125 40.931 40.800 0.010 0.000 1.059 122 D HN 0.430 nan 8.370 nan 0.000 0.512 123 L N 2.719 123.955 121.223 0.021 0.000 2.567 123 L HA 0.182 4.520 4.340 -0.004 0.000 0.225 123 L C 1.528 178.375 176.870 -0.038 0.000 1.119 123 L CA 0.237 55.081 54.840 0.006 0.000 0.871 123 L CB 0.206 42.270 42.059 0.008 0.000 1.036 123 L HN 0.199 nan 8.230 nan 0.000 0.459 124 R N -0.600 119.880 120.500 -0.033 0.000 2.590 124 R HA 0.175 4.513 4.340 -0.004 0.000 0.410 124 R C -0.154 176.126 176.300 -0.033 0.000 1.010 124 R CA -0.244 55.829 56.100 -0.046 0.000 1.155 124 R CB 0.587 30.856 30.300 -0.052 0.000 1.455 124 R HN -0.047 nan 8.270 nan 0.000 0.567 125 K N 0.409 120.795 120.400 -0.023 0.000 3.071 125 K HA -0.179 4.139 4.320 -0.004 0.000 0.265 125 K C 0.611 177.197 176.600 -0.023 0.000 1.060 125 K CA 1.190 57.466 56.287 -0.019 0.000 0.767 125 K CB -1.477 31.012 32.500 -0.017 0.000 1.241 125 K HN 0.473 nan 8.250 nan 0.000 0.486 126 T N -4.224 110.314 114.554 -0.027 0.000 3.065 126 T HA 0.243 4.591 4.350 -0.004 0.000 0.252 126 T C 1.498 176.181 174.700 -0.029 0.000 1.099 126 T CA 0.804 62.884 62.100 -0.033 0.000 1.063 126 T CB 0.708 69.547 68.868 -0.047 0.000 0.948 126 T HN 0.687 nan 8.240 nan 0.000 0.506 127 G N 1.675 110.462 108.800 -0.021 0.000 2.176 127 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.253 127 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.253 127 G C 0.118 175.008 174.900 -0.017 0.000 0.979 127 G CA -0.041 45.049 45.100 -0.017 0.000 0.641 127 G HN 0.714 nan 8.290 nan 0.000 0.530 128 R N 0.079 120.564 120.500 -0.025 0.000 2.711 128 R HA 0.731 5.069 4.340 -0.004 0.000 0.284 128 R C 0.092 176.390 176.300 -0.004 0.000 0.968 128 R CA -0.222 55.864 56.100 -0.023 0.000 0.924 128 R CB 1.748 32.010 30.300 -0.063 0.000 1.162 128 R HN 0.499 nan 8.270 nan 0.000 0.465 129 A N 2.405 125.244 122.820 0.032 0.000 2.354 129 A HA 0.183 4.501 4.320 -0.004 0.000 0.281 129 A C -0.421 177.238 177.584 0.124 0.000 1.174 129 A CA -0.465 51.614 52.037 0.069 0.000 0.828 129 A CB 0.135 19.182 19.000 0.079 0.000 1.099 129 A HN 0.596 nan 8.150 nan 0.000 0.516 130 D N 1.459 121.922 120.400 0.106 0.000 2.354 130 D HA 0.343 4.981 4.640 -0.004 0.000 0.247 130 D C 0.095 176.488 176.300 0.155 0.000 1.138 130 D CA 0.188 54.279 54.000 0.150 0.000 0.958 130 D CB 1.087 41.936 40.800 0.082 0.000 1.144 130 D HN 0.451 nan 8.370 nan 0.000 0.458 131 I N 0.819 121.463 120.570 0.123 0.000 2.395 131 I HA 0.133 4.301 4.170 -0.004 0.000 0.289 131 I C -0.230 175.801 176.117 -0.144 0.000 1.023 131 I CA -0.415 60.821 61.300 -0.106 0.000 1.350 131 I CB 1.077 38.798 38.000 -0.464 0.000 1.409 131 I HN -0.133 nan 8.210 nan 0.000 0.507 132 V N 5.129 124.984 119.914 -0.097 0.000 2.525 132 V HA 0.700 4.818 4.120 -0.004 0.000 0.299 132 V C 0.187 176.265 176.094 -0.027 0.000 1.034 132 V CA -0.533 61.774 62.300 0.013 0.000 0.863 132 V CB 1.611 33.517 31.823 0.138 0.000 0.999 132 V HN 0.900 nan 8.190 nan 0.000 0.423 133 G N 2.742 111.628 108.800 0.143 0.000 2.566 133 G HA2 0.689 4.646 3.960 -0.004 0.000 0.311 133 G HA3 0.689 4.646 3.960 -0.004 0.000 0.311 133 G C -1.243 173.912 174.900 0.426 0.000 1.322 133 G CA -0.521 44.790 45.100 0.351 0.000 0.969 133 G HN 0.445 nan 8.290 nan 0.000 0.490 134 F N 2.571 122.726 119.950 0.342 0.000 2.377 134 F HA 0.478 5.002 4.527 -0.004 0.000 0.360 134 F C 1.211 177.171 175.800 0.266 0.000 1.147 134 F CA 0.011 58.153 58.000 0.236 0.000 1.170 134 F CB 1.460 40.498 39.000 0.064 0.000 1.339 134 F HN 0.589 nan 8.300 nan 0.000 0.552 135 G N 1.679 110.644 108.800 0.275 0.000 2.940 135 G HA2 0.049 4.006 3.960 -0.004 0.000 0.164 135 G HA3 0.049 4.006 3.960 -0.004 0.000 0.164 135 G C 0.450 175.237 174.900 -0.189 0.000 1.326 135 G CA -0.206 44.559 45.100 -0.558 0.000 1.020 135 G HN 0.414 nan 8.290 nan 0.000 0.586 136 D N -0.562 119.643 120.400 -0.324 0.000 2.144 136 D HA -0.040 4.597 4.640 -0.004 0.000 0.207 136 D C 2.415 178.802 176.300 0.146 0.000 0.970 136 D CA 1.162 55.177 54.000 0.025 0.000 0.853 136 D CB 0.006 40.763 40.800 -0.071 0.000 1.007 136 D HN 0.366 nan 8.370 nan 0.000 0.469 137 G N -0.448 108.468 108.800 0.194 0.000 2.813 137 G HA2 0.353 4.311 3.960 -0.004 0.000 0.209 137 G HA3 0.353 4.311 3.960 -0.004 0.000 0.209 137 G C 0.682 175.557 174.900 -0.042 0.000 1.150 137 G CA 0.723 45.889 45.100 0.109 0.000 0.785 137 G HN 0.573 nan 8.290 nan 0.000 0.535 138 G N -0.608 108.141 108.800 -0.085 0.000 2.373 138 G HA2 0.195 4.153 3.960 -0.004 0.000 0.250 138 G HA3 0.195 4.153 3.960 -0.004 0.000 0.250 138 G C -1.344 173.420 174.900 -0.227 0.000 1.304 138 G CA -0.902 44.092 45.100 -0.177 0.000 0.948 138 G HN 0.211 nan 8.290 nan 0.000 0.474 139 I N 1.255 121.661 120.570 -0.273 0.000 2.342 139 I HA 0.450 4.618 4.170 -0.004 0.000 0.291 139 I C -0.774 175.204 176.117 -0.233 0.000 1.010 139 I CA -0.468 60.678 61.300 -0.257 0.000 1.308 139 I CB 0.846 38.633 38.000 -0.354 0.000 1.400 139 I HN 0.370 nan 8.210 nan 0.000 0.488 140 Y N 6.239 126.646 120.300 0.179 0.000 2.409 140 Y HA 0.655 5.202 4.550 -0.004 0.000 0.339 140 Y C 0.016 176.122 175.900 0.342 0.000 1.033 140 Y CA -0.773 57.492 58.100 0.276 0.000 1.094 140 Y CB 1.698 40.368 38.460 0.351 0.000 1.210 140 Y HN 0.325 nan 8.280 nan 0.000 0.456 141 I N 1.597 122.430 120.570 0.438 0.000 2.545 141 I HA 0.335 4.502 4.170 -0.004 0.000 0.292 141 I C -0.636 175.695 176.117 0.356 0.000 1.040 141 I CA -0.748 60.744 61.300 0.320 0.000 1.068 141 I CB 2.203 40.306 38.000 0.172 0.000 1.251 141 I HN 0.501 nan 8.210 nan 0.000 0.424 142 S N 5.974 121.853 115.700 0.297 0.000 2.433 142 S HA 0.471 4.939 4.470 -0.004 0.000 0.310 142 S C -0.248 174.488 174.600 0.227 0.000 1.097 142 S CA -0.737 57.643 58.200 0.299 0.000 1.103 142 S CB 0.546 63.974 63.200 0.379 0.000 0.992 142 S HN 0.497 nan 8.310 nan 0.000 0.469 143 R N 3.520 124.102 120.500 0.136 0.000 2.442 143 R HA 0.157 4.495 4.340 -0.004 0.000 0.291 143 R C 0.002 176.230 176.300 -0.120 0.000 1.069 143 R CA -0.358 55.755 56.100 0.023 0.000 1.022 143 R CB 0.260 30.554 30.300 -0.009 0.000 0.976 143 R HN 0.555 nan 8.270 nan 0.000 0.443 144 N N 2.715 121.244 118.700 -0.285 0.000 2.415 144 N HA 0.003 4.741 4.740 -0.004 0.000 0.250 144 N C -0.318 174.932 175.510 -0.434 0.000 1.127 144 N CA 0.038 52.632 53.050 -0.760 0.000 0.945 144 N CB 0.528 38.643 38.487 -0.620 0.000 1.196 144 N HN 0.441 nan 8.380 nan 0.000 0.499 145 N N 2.347 120.809 118.700 -0.396 0.000 2.336 145 N HA 0.149 4.887 4.740 -0.004 0.000 0.189 145 N C 0.461 175.858 175.510 -0.188 0.000 1.113 145 N CA 0.472 53.393 53.050 -0.215 0.000 0.858 145 N CB 0.139 38.541 38.487 -0.141 0.000 0.970 145 N HN 0.774 nan 8.380 nan 0.000 0.471 146 G N -0.775 107.877 108.800 -0.247 0.000 2.662 146 G HA2 0.152 4.110 3.960 -0.004 0.000 0.686 146 G HA3 0.152 4.110 3.960 -0.004 0.000 0.686 146 G C 0.418 175.248 174.900 -0.117 0.000 1.271 146 G CA -0.149 44.857 45.100 -0.156 0.000 0.816 146 G HN 0.481 nan 8.290 nan 0.000 0.608 147 G N -0.793 107.967 108.800 -0.066 0.000 2.321 147 G HA2 0.345 4.303 3.960 -0.004 0.000 0.287 147 G HA3 0.345 4.303 3.960 -0.004 0.000 0.287 147 G C 2.201 177.098 174.900 -0.005 0.000 1.018 147 G CA 1.224 46.308 45.100 -0.028 0.000 0.855 147 G HN 3.105 nan 8.290 nan 0.000 0.507 148 G N -2.177 106.628 108.800 0.008 0.000 2.155 148 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.257 148 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.257 148 G C 0.246 175.228 174.900 0.137 0.000 0.983 148 G CA 0.878 46.050 45.100 0.120 0.000 0.676 148 G HN 1.142 nan 8.290 nan 0.000 0.528 149 Q N -0.224 119.557 119.800 -0.032 0.000 2.360 149 Q HA 0.612 4.950 4.340 -0.004 0.000 0.254 149 Q C -0.406 175.500 176.000 -0.156 0.000 0.975 149 Q CA -0.221 55.569 55.803 -0.021 0.000 0.912 149 Q CB 0.562 29.270 28.738 -0.050 0.000 1.212 149 Q HN 0.347 nan 8.270 nan 0.000 0.452 150 F N 0.932 120.869 119.950 -0.022 0.000 2.436 150 F HA 0.555 5.080 4.527 -0.003 0.000 0.340 150 F C 0.735 176.540 175.800 0.008 0.000 1.113 150 F CA -0.884 57.110 58.000 -0.010 0.000 1.022 150 F CB 1.371 40.358 39.000 -0.022 0.000 1.128 150 F HN 0.475 nan 8.300 nan 0.000 0.466 151 A N 4.671 127.571 122.820 0.135 0.000 2.304 151 A HA 0.614 4.932 4.320 -0.004 0.000 0.271 151 A C -2.451 175.218 177.584 0.141 0.000 1.091 151 A CA -1.640 50.457 52.037 0.100 0.000 0.812 151 A CB -0.206 18.828 19.000 0.057 0.000 1.056 151 A HN 0.454 nan 8.150 nan 0.000 0.489 152 P HA 0.201 nan 4.420 nan 0.000 0.265 152 P C -0.221 177.165 177.300 0.143 0.000 1.187 152 P CA 0.435 63.598 63.100 0.105 0.000 0.766 152 P CB 0.331 32.071 31.700 0.067 0.000 0.820 153 A N 3.723 126.640 122.820 0.161 0.000 2.546 153 A HA 0.075 4.393 4.320 -0.004 0.000 0.243 153 A C 0.146 177.854 177.584 0.206 0.000 1.063 153 A CA 0.284 52.459 52.037 0.230 0.000 0.757 153 A CB -0.443 18.621 19.000 0.106 0.000 0.991 153 A HN 0.540 nan 8.150 nan 0.000 0.503 154 Q N 0.971 120.911 119.800 0.233 0.000 2.337 154 Q HA 0.457 4.795 4.340 -0.004 0.000 0.266 154 Q C -0.909 175.206 176.000 0.192 0.000 1.023 154 Q CA -1.012 54.897 55.803 0.176 0.000 0.829 154 Q CB 2.363 31.166 28.738 0.108 0.000 1.306 154 Q HN 0.706 nan 8.270 nan 0.000 0.449 155 L N 2.006 123.296 121.223 0.111 0.000 2.500 155 L HA 0.099 4.437 4.340 -0.004 0.000 0.272 155 L C 0.618 177.469 176.870 -0.033 0.000 1.149 155 L CA 0.682 55.474 54.840 -0.080 0.000 0.897 155 L CB 0.432 42.416 42.059 -0.124 0.000 1.178 155 L HN 0.897 nan 8.230 nan 0.000 0.473 156 A N 5.329 128.138 122.820 -0.017 0.000 1.975 156 A HA 0.287 4.605 4.320 -0.004 0.000 0.215 156 A C 0.307 177.959 177.584 0.114 0.000 1.170 156 A CA 0.765 52.843 52.037 0.067 0.000 0.656 156 A CB -0.084 19.024 19.000 0.181 0.000 0.821 156 A HN 0.645 nan 8.150 nan 0.000 0.449 157 L N -0.291 120.961 121.223 0.048 0.000 2.666 157 L HA 0.302 4.640 4.340 -0.004 0.000 0.259 157 L C -1.524 175.322 176.870 -0.041 0.000 0.919 157 L CA -0.600 54.276 54.840 0.060 0.000 0.927 157 L CB 1.410 43.577 42.059 0.180 0.000 1.423 157 L HN 0.240 nan 8.230 nan 0.000 0.426 158 N N 2.535 121.209 118.700 -0.043 0.000 3.259 158 N HA 0.230 4.968 4.740 -0.004 0.000 0.308 158 N C -0.607 174.860 175.510 -0.072 0.000 1.334 158 N CA -0.111 52.897 53.050 -0.070 0.000 1.202 158 N CB -0.404 38.054 38.487 -0.049 0.000 1.485 158 N HN 0.609 nan 8.380 nan 0.000 0.549 159 N N -0.027 118.624 118.700 -0.082 0.000 3.020 159 N HA 0.360 5.098 4.740 -0.004 0.000 0.248 159 N C -0.694 174.699 175.510 -0.196 0.000 1.480 159 N CA -0.680 52.243 53.050 -0.211 0.000 0.874 159 N CB 0.449 38.702 38.487 -0.390 0.000 1.433 159 N HN 0.042 nan 8.380 nan 0.000 0.530 160 F N -2.026 117.614 119.950 -0.516 0.000 3.034 160 F HA -0.144 4.382 4.527 -0.002 0.000 0.286 160 F C 0.920 176.480 175.800 -0.400 0.000 0.804 160 F CA 1.098 58.434 58.000 -1.107 0.000 1.161 160 F CB -1.743 36.887 39.000 -0.618 0.000 1.317 160 F HN 0.414 nan 8.300 nan 0.000 0.453 161 G N -1.832 106.982 108.800 0.023 0.000 2.509 161 G HA2 0.385 4.343 3.960 -0.004 0.000 0.328 161 G HA3 0.385 4.343 3.960 -0.004 0.000 0.328 161 G C 0.092 175.200 174.900 0.348 0.000 1.194 161 G CA -0.456 44.780 45.100 0.227 0.000 0.967 161 G HN 0.135 nan 8.290 nan 0.000 0.488 162 Y N 0.847 121.293 120.300 0.242 0.000 2.224 162 Y HA -0.080 4.468 4.550 -0.004 0.000 0.289 162 Y C 2.803 178.797 175.900 0.157 0.000 1.146 162 Y CA 2.320 60.550 58.100 0.217 0.000 1.182 162 Y CB 0.074 38.641 38.460 0.178 0.000 0.983 162 Y HN 0.459 nan 8.280 nan 0.000 0.524 163 A N -0.260 122.724 122.820 0.273 0.000 1.978 163 A HA -0.242 4.076 4.320 -0.004 0.000 0.220 163 A C 1.849 179.481 177.584 0.079 0.000 1.170 163 A CA 1.878 54.011 52.037 0.159 0.000 0.636 163 A CB -0.523 18.552 19.000 0.124 0.000 0.810 163 A HN 0.574 nan 8.150 nan 0.000 0.448 164 Q N -1.587 118.281 119.800 0.113 0.000 2.403 164 Q HA 0.355 4.693 4.340 -0.004 0.000 0.203 164 Q C 1.082 177.098 176.000 0.027 0.000 0.932 164 Q CA 0.769 56.626 55.803 0.090 0.000 0.945 164 Q CB 0.294 29.119 28.738 0.145 0.000 1.045 164 Q HN 0.895 nan 8.270 nan 0.000 0.511 165 G N -1.301 107.480 108.800 -0.032 0.000 2.179 165 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.220 165 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.220 165 G C -0.645 174.150 174.900 -0.176 0.000 0.990 165 G CA -0.675 44.320 45.100 -0.176 0.000 0.646 165 G HN 0.242 nan 8.290 nan 0.000 0.517 166 W N 1.837 123.080 121.300 -0.095 0.000 2.303 166 W HA 0.729 5.388 4.660 -0.003 0.000 0.318 166 W C 0.750 177.352 176.519 0.138 0.000 1.362 166 W CA -0.241 57.155 57.345 0.085 0.000 1.234 166 W CB 0.558 30.070 29.460 0.085 0.000 1.248 166 W HN -0.042 nan 8.180 nan 0.000 0.546 167 R N 3.710 124.507 120.500 0.495 0.000 2.628 167 R HA 0.297 4.635 4.340 -0.004 0.000 0.288 167 R C 0.612 176.985 176.300 0.122 0.000 0.980 167 R CA -0.949 55.244 56.100 0.155 0.000 0.891 167 R CB 1.380 31.634 30.300 -0.076 0.000 1.188 167 R HN 0.598 nan 8.270 nan 0.000 0.450 168 L N 1.213 122.512 121.223 0.127 0.000 2.265 168 L HA -0.180 4.158 4.340 -0.004 0.000 0.215 168 L C 1.489 178.376 176.870 0.028 0.000 1.117 168 L CA 1.375 56.266 54.840 0.086 0.000 0.782 168 L CB -0.147 41.958 42.059 0.076 0.000 0.914 168 L HN 0.611 nan 8.230 nan 0.000 0.441 169 D N -0.780 119.612 120.400 -0.014 0.000 2.340 169 D HA -0.088 4.550 4.640 -0.004 0.000 0.220 169 D C 1.775 178.020 176.300 -0.092 0.000 1.039 169 D CA 0.418 54.397 54.000 -0.035 0.000 0.866 169 D CB 0.175 40.960 40.800 -0.025 0.000 0.913 169 D HN 0.308 nan 8.370 nan 0.000 0.523 170 R N -1.247 119.118 120.500 -0.225 0.000 2.492 170 R HA 0.231 4.569 4.340 -0.004 0.000 0.219 170 R C 0.136 176.271 176.300 -0.274 0.000 0.886 170 R CA -0.043 55.825 56.100 -0.387 0.000 1.003 170 R CB 0.573 30.365 30.300 -0.847 0.000 1.345 170 R HN 0.248 nan 8.270 nan 0.000 0.631 171 H N -0.440 118.706 119.070 0.126 0.000 2.834 171 H HA 0.548 5.101 4.556 -0.004 0.000 0.369 171 H C -1.046 174.435 175.328 0.255 0.000 1.174 171 H CA -0.905 55.272 56.048 0.216 0.000 1.165 171 H CB 2.317 32.216 29.762 0.229 0.000 1.820 171 H HN -0.187 nan 8.280 nan 0.000 0.558 172 L N 1.243 122.768 121.223 0.504 0.000 2.381 172 L HA 0.614 4.952 4.340 -0.004 0.000 0.268 172 L C -0.625 176.448 176.870 0.337 0.000 0.997 172 L CA -0.661 54.345 54.840 0.277 0.000 0.818 172 L CB 2.200 44.366 42.059 0.177 0.000 1.310 172 L HN 0.443 nan 8.230 nan 0.000 0.416 173 R N 1.994 122.449 120.500 -0.074 0.000 2.575 173 R HA 0.721 5.059 4.340 -0.004 0.000 0.293 173 R C -1.632 174.492 176.300 -0.295 0.000 0.983 173 R CA -0.430 55.550 56.100 -0.201 0.000 0.887 173 R CB 2.127 31.969 30.300 -0.764 0.000 1.184 173 R HN 0.317 nan 8.270 nan 0.000 0.445 174 F N 1.851 121.812 119.950 0.020 0.000 2.620 174 F HA 0.551 5.076 4.527 -0.004 0.000 0.320 174 F C -0.408 175.445 175.800 0.089 0.000 1.069 174 F CA -1.059 56.995 58.000 0.090 0.000 0.953 174 F CB 1.666 40.722 39.000 0.092 0.000 1.322 174 F HN 0.045 nan 8.300 nan 0.000 0.479 175 L N 2.186 123.565 121.223 0.261 0.000 2.333 175 L HA 0.904 5.241 4.340 -0.004 0.000 0.280 175 L C -0.650 176.302 176.870 0.135 0.000 1.004 175 L CA -0.642 54.302 54.840 0.173 0.000 0.820 175 L CB 1.638 43.782 42.059 0.141 0.000 1.247 175 L HN 0.782 nan 8.230 nan 0.000 0.416 176 A N 1.743 124.634 122.820 0.117 0.000 2.594 176 A HA 0.437 4.755 4.320 -0.004 0.000 0.296 176 A C -1.754 175.881 177.584 0.084 0.000 1.061 176 A CA -0.630 51.459 52.037 0.087 0.000 0.689 176 A CB 1.695 20.736 19.000 0.068 0.000 1.280 176 A HN 0.603 nan 8.150 nan 0.000 0.406 177 D N 1.736 122.177 120.400 0.068 0.000 2.352 177 D HA 0.311 4.949 4.640 -0.004 0.000 0.245 177 D C 1.066 177.403 176.300 0.061 0.000 1.224 177 D CA 0.526 54.564 54.000 0.064 0.000 0.879 177 D CB 1.158 41.984 40.800 0.044 0.000 1.057 177 D HN 0.845 nan 8.370 nan 0.000 0.491 178 V N 1.742 121.704 119.914 0.079 0.000 3.647 178 V HA 0.148 4.266 4.120 -0.004 0.000 0.279 178 V C 1.242 177.352 176.094 0.027 0.000 1.314 178 V CA 1.011 63.361 62.300 0.083 0.000 1.125 178 V CB -0.257 31.678 31.823 0.187 0.000 0.907 178 V HN 0.620 nan 8.190 nan 0.000 0.434 179 T N -4.652 109.918 114.554 0.027 0.000 2.958 179 T HA 0.472 4.820 4.350 -0.004 0.000 0.256 179 T C 1.671 176.369 174.700 -0.003 0.000 0.983 179 T CA 0.986 63.090 62.100 0.007 0.000 0.924 179 T CB 0.685 69.568 68.868 0.025 0.000 1.136 179 T HN 1.492 nan 8.240 nan 0.000 0.506 180 G N 2.802 111.605 108.800 0.004 0.000 2.175 180 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.244 180 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.244 180 G C 0.450 175.352 174.900 0.003 0.000 0.982 180 G CA 0.476 45.576 45.100 -0.001 0.000 0.641 180 G HN 0.731 nan 8.290 nan 0.000 0.527 181 D N 0.087 120.492 120.400 0.009 0.000 2.349 181 D HA 0.374 5.012 4.640 -0.004 0.000 0.224 181 D C 1.880 178.185 176.300 0.008 0.000 1.029 181 D CA 0.847 54.851 54.000 0.007 0.000 0.879 181 D CB -0.543 40.261 40.800 0.008 0.000 0.906 181 D HN 1.609 nan 8.370 nan 0.000 0.528 182 G N -0.145 108.663 108.800 0.013 0.000 2.176 182 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.253 182 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.253 182 G C 0.011 174.923 174.900 0.020 0.000 0.979 182 G CA 0.232 45.340 45.100 0.014 0.000 0.641 182 G HN 0.404 nan 8.290 nan 0.000 0.530 183 L N 1.146 122.385 121.223 0.026 0.000 2.312 183 L HA 0.556 4.894 4.340 -0.004 0.000 0.281 183 L C 0.913 177.825 176.870 0.070 0.000 1.070 183 L CA -0.973 53.888 54.840 0.036 0.000 0.805 183 L CB 1.347 43.419 42.059 0.022 0.000 1.174 183 L HN 0.021 nan 8.230 nan 0.000 0.434 184 L N 3.601 124.880 121.223 0.093 0.000 2.361 184 L HA 0.189 4.527 4.340 -0.004 0.000 0.278 184 L C -0.074 176.932 176.870 0.227 0.000 1.113 184 L CA -0.223 54.696 54.840 0.133 0.000 0.849 184 L CB 0.234 42.370 42.059 0.128 0.000 1.155 184 L HN 0.556 nan 8.230 nan 0.000 0.452 185 D N 2.351 122.865 120.400 0.190 0.000 2.340 185 D HA 0.315 4.953 4.640 -0.004 0.000 0.251 185 D C -0.177 176.167 176.300 0.073 0.000 1.080 185 D CA -0.435 53.692 54.000 0.211 0.000 0.971 185 D CB 2.422 43.314 40.800 0.153 0.000 1.137 185 D HN 0.071 nan 8.370 nan 0.000 0.475 186 V N 1.143 120.974 119.914 -0.138 0.000 2.583 186 V HA 0.203 4.321 4.120 -0.004 0.000 0.287 186 V C 0.280 176.258 176.094 -0.192 0.000 1.051 186 V CA -0.401 61.696 62.300 -0.339 0.000 1.010 186 V CB 1.452 32.724 31.823 -0.919 0.000 0.988 186 V HN 0.232 nan 8.190 nan 0.000 0.478 187 V N 3.626 123.492 119.914 -0.080 0.000 2.483 187 V HA 0.781 4.899 4.120 -0.004 0.000 0.297 187 V C 0.413 176.593 176.094 0.143 0.000 1.027 187 V CA -0.333 61.965 62.300 -0.002 0.000 0.855 187 V CB 1.683 33.499 31.823 -0.011 0.000 0.995 187 V HN 0.989 nan 8.190 nan 0.000 0.424 188 G N 3.220 112.141 108.800 0.202 0.000 2.626 188 G HA2 0.656 4.614 3.960 -0.004 0.000 0.304 188 G HA3 0.656 4.614 3.960 -0.004 0.000 0.304 188 G C -1.080 174.190 174.900 0.617 0.000 1.385 188 G CA -0.442 44.960 45.100 0.504 0.000 0.957 188 G HN 0.485 nan 8.290 nan 0.000 0.504 189 F N 3.021 123.299 119.950 0.548 0.000 2.377 189 F HA 0.416 4.941 4.527 -0.004 0.000 0.360 189 F C 1.372 177.392 175.800 0.367 0.000 1.147 189 F CA -0.256 57.969 58.000 0.376 0.000 1.170 189 F CB 1.328 40.495 39.000 0.279 0.000 1.339 189 F HN 0.562 nan 8.300 nan 0.000 0.552 190 G N 1.685 110.646 108.800 0.269 0.000 2.531 190 G HA2 0.078 4.036 3.960 -0.004 0.000 0.253 190 G HA3 0.078 4.036 3.960 -0.004 0.000 0.253 190 G C 0.718 175.522 174.900 -0.160 0.000 1.439 190 G CA -0.167 44.671 45.100 -0.437 0.000 1.056 190 G HN 0.489 nan 8.290 nan 0.000 0.555 191 E N -0.623 119.383 120.200 -0.323 0.000 2.047 191 E HA -0.048 4.300 4.350 -0.004 0.000 0.191 191 E C 1.911 178.531 176.600 0.032 0.000 0.987 191 E CA 1.602 57.998 56.400 -0.007 0.000 0.799 191 E CB 0.073 29.736 29.700 -0.062 0.000 0.752 191 E HN 0.446 nan 8.360 nan 0.000 0.449 192 N N -1.026 117.674 118.700 0.000 0.000 2.317 192 N HA 0.066 4.804 4.740 -0.004 0.000 0.199 192 N C -0.458 175.033 175.510 -0.033 0.000 1.145 192 N CA 0.153 53.204 53.050 0.003 0.000 0.882 192 N CB 0.845 39.329 38.487 -0.006 0.000 1.113 192 N HN 0.084 nan 8.380 nan 0.000 0.486 193 Q N 0.560 120.330 119.800 -0.050 0.000 2.456 193 Q HA 0.387 4.724 4.340 -0.004 0.000 0.284 193 Q C -0.625 175.266 176.000 -0.182 0.000 1.061 193 Q CA -0.662 55.013 55.803 -0.213 0.000 0.799 193 Q CB 2.520 30.941 28.738 -0.527 0.000 1.445 193 Q HN -0.223 nan 8.270 nan 0.000 0.411 194 V N 1.967 121.702 119.914 -0.299 0.000 2.488 194 V HA 0.234 4.352 4.120 -0.004 0.000 0.277 194 V C -0.781 175.099 176.094 -0.357 0.000 1.046 194 V CA -0.114 61.956 62.300 -0.383 0.000 0.986 194 V CB -0.400 31.007 31.823 -0.693 0.000 0.989 194 V HN 0.542 nan 8.190 nan 0.000 0.475 195 Y N 4.840 125.135 120.300 -0.009 0.000 2.446 195 Y HA 0.709 5.256 4.550 -0.004 0.000 0.338 195 Y C 0.350 176.318 175.900 0.113 0.000 1.055 195 Y CA -0.850 57.321 58.100 0.119 0.000 1.101 195 Y CB 1.903 40.554 38.460 0.318 0.000 1.221 195 Y HN 0.638 nan 8.280 nan 0.000 0.460 196 I N 0.285 121.014 120.570 0.264 0.000 2.646 196 I HA 1.001 5.169 4.170 -0.004 0.000 0.299 196 I C -1.103 175.169 176.117 0.259 0.000 1.036 196 I CA -1.018 60.392 61.300 0.182 0.000 1.074 196 I CB 2.237 40.315 38.000 0.129 0.000 1.258 196 I HN 0.596 nan 8.210 nan 0.000 0.430 197 A N 5.426 128.346 122.820 0.167 0.000 2.357 197 A HA 0.615 4.933 4.320 -0.004 0.000 0.295 197 A C -0.424 177.295 177.584 0.224 0.000 1.121 197 A CA -0.763 51.398 52.037 0.206 0.000 0.742 197 A CB 0.905 20.034 19.000 0.216 0.000 1.181 197 A HN 0.830 nan 8.150 nan 0.000 0.454 198 R N 2.111 122.751 120.500 0.234 0.000 2.442 198 R HA 0.094 4.432 4.340 -0.004 0.000 0.291 198 R C -0.043 176.428 176.300 0.285 0.000 1.069 198 R CA -0.383 55.850 56.100 0.221 0.000 1.022 198 R CB 0.504 30.890 30.300 0.142 0.000 0.976 198 R HN 0.725 nan 8.270 nan 0.000 0.443 199 N N 0.846 119.703 118.700 0.263 0.000 2.452 199 N HA -0.019 4.719 4.740 -0.004 0.000 0.266 199 N C -0.129 175.347 175.510 -0.057 0.000 1.175 199 N CA 0.361 53.419 53.050 0.012 0.000 0.945 199 N CB 1.098 39.614 38.487 0.048 0.000 1.063 199 N HN 0.391 nan 8.380 nan 0.000 0.472 200 S N 2.108 117.725 115.700 -0.138 0.000 2.593 200 S HA 0.156 4.624 4.470 -0.004 0.000 0.217 200 S C 1.274 175.818 174.600 -0.095 0.000 0.966 200 S CA 0.351 58.501 58.200 -0.083 0.000 0.914 200 S CB -0.137 63.020 63.200 -0.072 0.000 0.776 200 S HN 0.883 nan 8.310 nan 0.000 0.523 201 G N 2.785 111.501 108.800 -0.140 0.000 2.179 201 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.260 201 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.260 201 G C 0.276 175.114 174.900 -0.105 0.000 0.977 201 G CA 0.324 45.360 45.100 -0.106 0.000 0.641 201 G HN 0.671 nan 8.290 nan 0.000 0.533 202 N N -0.445 118.178 118.700 -0.129 0.000 2.291 202 N HA 0.463 5.201 4.740 -0.004 0.000 0.244 202 N C 1.366 176.809 175.510 -0.113 0.000 1.216 202 N CA 0.428 53.419 53.050 -0.098 0.000 0.879 202 N CB 0.214 38.658 38.487 -0.072 0.000 1.167 202 N HN 1.523 nan 8.380 nan 0.000 0.515 203 G N -0.475 108.223 108.800 -0.171 0.000 2.176 203 G HA2 -0.267 3.690 3.960 -0.004 0.000 0.253 203 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.253 203 G C 0.052 174.831 174.900 -0.202 0.000 0.979 203 G CA 0.579 45.587 45.100 -0.154 0.000 0.641 203 G HN 0.950 nan 8.290 nan 0.000 0.530 204 T N -1.886 112.497 114.554 -0.286 0.000 2.901 204 T HA 0.796 5.144 4.350 -0.004 0.000 0.293 204 T C -0.576 173.857 174.700 -0.445 0.000 1.084 204 T CA -0.985 60.970 62.100 -0.241 0.000 1.008 204 T CB 2.415 71.234 68.868 -0.082 0.000 1.170 204 T HN 0.463 nan 8.240 nan 0.000 0.509 205 F N 0.550 120.502 119.950 0.003 0.000 2.538 205 F HA 0.518 5.043 4.527 -0.004 0.000 0.325 205 F C 0.856 176.678 175.800 0.037 0.000 1.066 205 F CA -1.077 56.935 58.000 0.020 0.000 0.946 205 F CB 1.950 40.963 39.000 0.022 0.000 1.199 205 F HN 0.561 nan 8.300 nan 0.000 0.473 206 Q N 1.929 121.866 119.800 0.229 0.000 2.368 206 Q HA 0.268 4.606 4.340 -0.004 0.000 0.237 206 Q C -2.354 173.751 176.000 0.176 0.000 0.987 206 Q CA -1.880 54.017 55.803 0.157 0.000 0.896 206 Q CB 0.079 28.892 28.738 0.125 0.000 1.241 206 Q HN 0.222 nan 8.270 nan 0.000 0.485 207 P HA -0.080 nan 4.420 nan 0.000 0.264 207 P C -1.096 176.295 177.300 0.152 0.000 1.183 207 P CA 0.297 63.465 63.100 0.114 0.000 0.763 207 P CB 0.345 32.092 31.700 0.078 0.000 0.807 208 A N 3.865 126.776 122.820 0.151 0.000 2.531 208 A HA 0.163 4.481 4.320 -0.004 0.000 0.236 208 A C 0.092 177.836 177.584 0.267 0.000 1.062 208 A CA 0.347 52.524 52.037 0.232 0.000 0.760 208 A CB -0.186 18.845 19.000 0.051 0.000 0.995 208 A HN 0.457 nan 8.150 nan 0.000 0.501 209 Q N 0.236 120.236 119.800 0.333 0.000 2.323 209 Q HA 0.542 4.880 4.340 -0.004 0.000 0.271 209 Q C -0.445 175.653 176.000 0.163 0.000 1.048 209 Q CA -0.393 55.560 55.803 0.249 0.000 0.792 209 Q CB 2.004 30.832 28.738 0.150 0.000 1.280 209 Q HN 0.925 nan 8.270 nan 0.000 0.441 210 A N 1.729 124.513 122.820 -0.061 0.000 2.440 210 A HA 0.382 4.700 4.320 -0.004 0.000 0.251 210 A C 1.006 178.467 177.584 -0.206 0.000 1.089 210 A CA -0.010 51.753 52.037 -0.456 0.000 0.779 210 A CB 0.191 18.834 19.000 -0.594 0.000 1.022 210 A HN 0.630 nan 8.150 nan 0.000 0.492 211 V N 0.772 120.545 119.914 -0.233 0.000 3.484 211 V HA 0.392 4.510 4.120 -0.004 0.000 0.252 211 V C 0.191 176.213 176.094 -0.120 0.000 1.282 211 V CA 0.299 62.531 62.300 -0.113 0.000 1.104 211 V CB -0.418 31.355 31.823 -0.083 0.000 0.868 211 V HN 0.552 nan 8.190 nan 0.000 0.457 212 V N 1.645 121.437 119.914 -0.203 0.000 2.777 212 V HA 0.398 4.516 4.120 -0.004 0.000 0.306 212 V C -0.751 175.252 176.094 -0.152 0.000 1.112 212 V CA -0.404 61.816 62.300 -0.133 0.000 0.917 212 V CB 1.689 33.453 31.823 -0.098 0.000 1.018 212 V HN 0.454 nan 8.190 nan 0.000 0.426 213 N N 4.281 122.913 118.700 -0.113 0.000 3.271 213 N HA 0.244 4.982 4.740 -0.004 0.000 0.303 213 N C -0.519 174.924 175.510 -0.111 0.000 1.415 213 N CA 0.014 53.001 53.050 -0.106 0.000 1.159 213 N CB 0.148 38.587 38.487 -0.081 0.000 1.432 213 N HN 0.759 nan 8.380 nan 0.000 0.521 214 N N 0.379 118.994 118.700 -0.140 0.000 3.261 214 N HA 0.167 4.905 4.740 -0.004 0.000 0.248 214 N C -0.636 174.695 175.510 -0.298 0.000 1.498 214 N CA -0.257 52.628 53.050 -0.275 0.000 0.884 214 N CB 0.452 38.639 38.487 -0.500 0.000 1.428 214 N HN 0.129 nan 8.380 nan 0.000 0.517 215 F N -1.884 117.640 119.950 -0.710 0.000 2.914 215 F HA -0.267 4.258 4.527 -0.002 0.000 0.304 215 F C 0.185 175.731 175.800 -0.423 0.000 0.712 215 F CA 0.079 57.326 58.000 -1.255 0.000 1.211 215 F CB -1.915 36.745 39.000 -0.567 0.000 1.515 215 F HN 0.312 nan 8.300 nan 0.000 0.350 216 C N -0.233 119.087 119.300 0.032 0.000 2.719 216 C HA 0.586 5.044 4.460 -0.004 0.000 0.327 216 C C 2.095 177.269 174.990 0.306 0.000 1.238 216 C CA -0.648 58.514 59.018 0.241 0.000 1.727 216 C CB 1.285 29.122 27.740 0.162 0.000 2.256 216 C HN 0.417 nan 8.230 nan 0.000 0.489 217 I N 1.286 122.018 120.570 0.270 0.000 2.361 217 I HA -0.054 4.113 4.170 -0.004 0.000 0.251 217 I C 1.882 178.087 176.117 0.147 0.000 1.133 217 I CA 2.215 63.642 61.300 0.212 0.000 1.413 217 I CB -0.025 38.058 38.000 0.138 0.000 1.073 217 I HN 0.895 nan 8.210 nan 0.000 0.424 218 G N -0.157 108.715 108.800 0.121 0.000 3.126 218 G HA2 0.478 4.436 3.960 -0.004 0.000 0.224 218 G HA3 0.478 4.436 3.960 -0.004 0.000 0.224 218 G C 0.284 175.221 174.900 0.062 0.000 1.142 218 G CA 0.447 45.591 45.100 0.074 0.000 0.759 218 G HN 0.434 nan 8.290 nan 0.000 0.550 219 A N -0.450 122.425 122.820 0.092 0.000 2.745 219 A HA 0.614 4.931 4.320 -0.004 0.000 0.301 219 A C 0.892 178.554 177.584 0.129 0.000 1.188 219 A CA 0.339 52.411 52.037 0.058 0.000 0.746 219 A CB 0.111 19.116 19.000 0.009 0.000 1.207 219 A HN 1.424 nan 8.150 nan 0.000 0.432 220 G N 0.603 109.468 108.800 0.109 0.000 2.176 220 G HA2 0.193 4.151 3.960 -0.004 0.000 0.232 220 G HA3 0.193 4.151 3.960 -0.004 0.000 0.232 220 G C 1.553 176.470 174.900 0.028 0.000 0.986 220 G CA 0.806 45.978 45.100 0.120 0.000 0.643 220 G HN 2.632 nan 8.290 nan 0.000 0.522 221 G N -1.356 107.500 108.800 0.093 0.000 2.221 221 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.265 221 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.265 221 G C 0.217 175.111 174.900 -0.009 0.000 1.041 221 G CA 0.516 45.623 45.100 0.012 0.000 0.807 221 G HN 1.175 nan 8.290 nan 0.000 0.502 222 W N 1.108 122.411 121.300 0.006 0.000 2.388 222 W HA 0.555 5.214 4.660 -0.003 0.000 0.308 222 W C 1.085 177.773 176.519 0.282 0.000 1.263 222 W CA 0.251 57.676 57.345 0.132 0.000 1.286 222 W CB 0.824 30.363 29.460 0.132 0.000 1.294 222 W HN 0.434 nan 8.180 nan 0.000 0.493 223 T N 0.760 115.699 114.554 0.642 0.000 2.940 223 T HA 0.375 4.723 4.350 -0.004 0.000 0.288 223 T C 0.944 175.774 174.700 0.217 0.000 1.033 223 T CA -0.855 61.426 62.100 0.301 0.000 1.033 223 T CB 1.424 70.380 68.868 0.146 0.000 1.079 223 T HN 0.231 nan 8.240 nan 0.000 0.496 224 I N 1.753 122.402 120.570 0.132 0.000 2.394 224 I HA -0.113 4.055 4.170 -0.004 0.000 0.251 224 I C 2.690 178.836 176.117 0.048 0.000 1.136 224 I CA 1.560 62.918 61.300 0.097 0.000 1.425 224 I CB -1.501 36.537 38.000 0.063 0.000 1.079 224 I HN 0.899 nan 8.210 nan 0.000 0.425 225 S N 0.459 116.163 115.700 0.006 0.000 2.489 225 S HA 0.184 4.652 4.470 -0.004 0.000 0.228 225 S C 1.690 176.238 174.600 -0.088 0.000 0.995 225 S CA 0.604 58.786 58.200 -0.029 0.000 0.934 225 S CB 0.137 63.319 63.200 -0.031 0.000 0.771 225 S HN 0.404 nan 8.310 nan 0.000 0.522 226 A N 0.354 123.050 122.820 -0.207 0.000 2.263 226 A HA 0.397 4.714 4.320 -0.004 0.000 0.200 226 A C 0.098 177.415 177.584 -0.444 0.000 1.428 226 A CA -0.297 51.484 52.037 -0.427 0.000 1.050 226 A CB 0.264 18.815 19.000 -0.748 0.000 1.226 226 A HN 0.592 nan 8.150 nan 0.000 0.501 227 H N 0.590 119.762 119.070 0.169 0.000 2.569 227 H HA 0.375 4.929 4.556 -0.004 0.000 0.247 227 H C -3.004 172.576 175.328 0.421 0.000 1.346 227 H CA -1.909 54.304 56.048 0.274 0.000 1.502 227 H CB 0.691 30.575 29.762 0.202 0.000 1.512 227 H HN 0.170 nan 8.280 nan 0.000 0.502 228 P HA 0.157 nan 4.420 nan 0.000 0.269 228 P C -0.186 177.408 177.300 0.490 0.000 1.209 228 P CA -0.208 63.128 63.100 0.394 0.000 0.776 228 P CB 1.078 32.955 31.700 0.296 0.000 0.876 229 R N 0.656 121.303 120.500 0.246 0.000 2.744 229 R HA 0.718 5.056 4.340 -0.004 0.000 0.279 229 R C -0.787 175.517 176.300 0.007 0.000 0.977 229 R CA -0.997 55.096 56.100 -0.012 0.000 0.906 229 R CB 2.152 32.153 30.300 -0.500 0.000 1.197 229 R HN 0.362 nan 8.270 nan 0.000 0.463 230 V N -1.005 118.831 119.914 -0.130 0.000 3.159 230 V HA 0.852 4.970 4.120 -0.004 0.000 0.308 230 V C -0.835 175.026 176.094 -0.388 0.000 1.190 230 V CA -0.889 61.339 62.300 -0.120 0.000 1.037 230 V CB 2.132 34.005 31.823 0.083 0.000 1.060 230 V HN 0.553 nan 8.190 nan 0.000 0.437 231 V N -0.316 119.309 119.914 -0.481 0.000 2.555 231 V HA 1.096 5.214 4.120 -0.004 0.000 0.302 231 V C -0.059 175.963 176.094 -0.119 0.000 1.038 231 V CA -0.025 62.075 62.300 -0.333 0.000 0.887 231 V CB 0.713 32.277 31.823 -0.431 0.000 0.991 231 V HN 2.569 nan 8.190 nan 0.000 0.434 232 A N 2.757 125.544 122.820 -0.054 0.000 2.599 232 A HA 0.631 4.949 4.320 -0.004 0.000 0.294 232 A C -1.368 176.225 177.584 0.016 0.000 1.055 232 A CA -0.457 51.581 52.037 0.002 0.000 0.683 232 A CB 1.594 20.608 19.000 0.023 0.000 1.278 232 A HN 1.006 nan 8.150 nan 0.000 0.412 233 D N 1.377 121.790 120.400 0.022 0.000 2.338 233 D HA 0.379 5.017 4.640 -0.004 0.000 0.255 233 D C 0.514 176.823 176.300 0.015 0.000 1.237 233 D CA 0.044 54.053 54.000 0.015 0.000 0.883 233 D CB 0.395 41.201 40.800 0.009 0.000 1.087 233 D HN 0.386 nan 8.370 nan 0.000 0.485 234 L N 2.864 124.093 121.223 0.010 0.000 2.607 234 L HA 0.104 4.442 4.340 -0.004 0.000 0.228 234 L C 1.723 178.565 176.870 -0.047 0.000 1.123 234 L CA 0.454 55.293 54.840 -0.001 0.000 0.890 234 L CB 0.067 42.141 42.059 0.024 0.000 1.103 234 L HN 0.489 nan 8.230 nan 0.000 0.468 235 T N -5.795 108.737 114.554 -0.038 0.000 2.969 235 T HA 0.290 4.638 4.350 -0.004 0.000 0.258 235 T C 1.315 175.991 174.700 -0.040 0.000 0.962 235 T CA 0.576 62.646 62.100 -0.050 0.000 0.903 235 T CB 1.136 69.975 68.868 -0.049 0.000 1.177 235 T HN 0.238 nan 8.240 nan 0.000 0.511 236 G N 2.736 111.519 108.800 -0.028 0.000 2.176 236 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.232 236 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.232 236 G C 0.417 175.305 174.900 -0.020 0.000 0.986 236 G CA 0.443 45.531 45.100 -0.021 0.000 0.643 236 G HN 0.726 nan 8.290 nan 0.000 0.522 237 D N 0.040 120.425 120.400 -0.024 0.000 2.339 237 D HA 0.163 4.801 4.640 -0.004 0.000 0.217 237 D C 1.567 177.856 176.300 -0.019 0.000 1.050 237 D CA 0.253 54.239 54.000 -0.024 0.000 0.856 237 D CB -0.175 40.605 40.800 -0.034 0.000 0.922 237 D HN 0.444 nan 8.370 nan 0.000 0.518 238 R N -1.024 119.468 120.500 -0.013 0.000 3.840 238 R HA -0.140 4.197 4.340 -0.004 0.000 0.464 238 R C -0.500 175.799 176.300 -0.003 0.000 0.986 238 R CA 0.711 56.809 56.100 -0.004 0.000 1.305 238 R CB -2.343 27.955 30.300 -0.002 0.000 1.950 238 R HN 0.361 nan 8.270 nan 0.000 0.526 239 K N 0.972 121.365 120.400 -0.013 0.000 2.138 239 K HA 0.644 4.962 4.320 -0.004 0.000 0.263 239 K C 0.121 176.720 176.600 -0.003 0.000 0.965 239 K CA 0.102 56.380 56.287 -0.014 0.000 0.868 239 K CB 1.676 34.146 32.500 -0.049 0.000 1.083 239 K HN 0.211 nan 8.250 nan 0.000 0.443 240 A N 3.036 125.873 122.820 0.027 0.000 2.363 240 A HA 0.175 4.493 4.320 -0.004 0.000 0.270 240 A C -0.458 177.190 177.584 0.107 0.000 1.121 240 A CA -0.434 51.633 52.037 0.049 0.000 0.800 240 A CB 0.229 19.257 19.000 0.046 0.000 1.052 240 A HN 0.694 nan 8.150 nan 0.000 0.493 241 D N 0.848 121.302 120.400 0.091 0.000 2.440 241 D HA 0.498 5.136 4.640 -0.004 0.000 0.258 241 D C -0.402 175.937 176.300 0.065 0.000 1.092 241 D CA -0.012 54.086 54.000 0.163 0.000 1.016 241 D CB 1.364 42.213 40.800 0.082 0.000 1.141 241 D HN 0.420 nan 8.370 nan 0.000 0.552 242 I N 1.035 121.613 120.570 0.014 0.000 2.377 242 I HA 0.345 4.513 4.170 -0.004 0.000 0.293 242 I C -0.426 175.522 176.117 -0.283 0.000 0.987 242 I CA -0.613 60.530 61.300 -0.263 0.000 1.185 242 I CB 1.648 39.332 38.000 -0.525 0.000 1.341 242 I HN -0.001 nan 8.210 nan 0.000 0.455 243 L N 5.588 126.610 121.223 -0.335 0.000 2.410 243 L HA 0.852 5.190 4.340 -0.004 0.000 0.270 243 L C -0.550 176.127 176.870 -0.321 0.000 0.983 243 L CA -0.122 54.558 54.840 -0.268 0.000 0.822 243 L CB 1.839 43.764 42.059 -0.224 0.000 1.285 243 L HN 0.684 nan 8.230 nan 0.000 0.409 244 G N 2.906 111.649 108.800 -0.096 0.000 2.591 244 G HA2 0.536 4.494 3.960 -0.004 0.000 0.306 244 G HA3 0.536 4.494 3.960 -0.004 0.000 0.306 244 G C -1.524 173.571 174.900 0.325 0.000 1.334 244 G CA -0.448 44.760 45.100 0.181 0.000 0.981 244 G HN 0.381 nan 8.290 nan 0.000 0.491 245 F N 2.370 122.642 119.950 0.536 0.000 2.377 245 F HA 0.471 4.995 4.527 -0.004 0.000 0.360 245 F C 1.192 177.229 175.800 0.395 0.000 1.147 245 F CA -0.030 58.191 58.000 0.369 0.000 1.170 245 F CB 1.252 40.370 39.000 0.197 0.000 1.339 245 F HN 0.571 nan 8.300 nan 0.000 0.552 246 G N 1.401 110.430 108.800 0.381 0.000 2.782 246 G HA2 0.352 4.310 3.960 -0.004 0.000 0.201 246 G HA3 0.352 4.310 3.960 -0.004 0.000 0.201 246 G C 0.831 175.724 174.900 -0.011 0.000 1.374 246 G CA -0.440 44.483 45.100 -0.294 0.000 1.039 246 G HN 0.250 nan 8.290 nan 0.000 0.576 247 V N 0.822 120.642 119.914 -0.156 0.000 2.273 247 V HA 0.002 4.120 4.120 -0.004 0.000 0.242 247 V C 3.226 179.373 176.094 0.089 0.000 1.035 247 V CA 2.335 64.636 62.300 0.001 0.000 1.013 247 V CB -0.746 31.025 31.823 -0.086 0.000 0.652 247 V HN 0.708 nan 8.190 nan 0.000 0.452 248 A N -1.245 121.656 122.820 0.134 0.000 2.066 248 A HA 0.441 4.759 4.320 -0.004 0.000 0.218 248 A C 1.276 178.874 177.584 0.023 0.000 1.157 248 A CA 1.650 53.733 52.037 0.077 0.000 0.670 248 A CB -0.288 18.759 19.000 0.078 0.000 0.804 248 A HN 0.857 nan 8.150 nan 0.000 0.453 249 G N -2.394 106.429 108.800 0.039 0.000 2.441 249 G HA2 0.314 4.271 3.960 -0.004 0.000 0.222 249 G HA3 0.314 4.271 3.960 -0.004 0.000 0.222 249 G C -1.239 173.661 174.900 0.000 0.000 1.254 249 G CA -0.075 45.024 45.100 -0.001 0.000 0.959 249 G HN 0.470 nan 8.290 nan 0.000 0.474 250 V N 1.348 121.194 119.914 -0.113 0.000 2.406 250 V HA 0.555 4.673 4.120 -0.004 0.000 0.272 250 V C -0.837 175.155 176.094 -0.171 0.000 1.043 250 V CA -0.185 62.028 62.300 -0.145 0.000 0.915 250 V CB 0.346 31.977 31.823 -0.321 0.000 0.988 250 V HN 0.492 nan 8.190 nan 0.000 0.466 251 Y N 2.710 123.107 120.300 0.161 0.000 2.409 251 Y HA 0.643 5.191 4.550 -0.004 0.000 0.339 251 Y C 0.744 176.820 175.900 0.292 0.000 1.033 251 Y CA -0.593 57.662 58.100 0.258 0.000 1.094 251 Y CB 2.215 40.898 38.460 0.371 0.000 1.210 251 Y HN 0.719 nan 8.280 nan 0.000 0.456 252 T N -1.397 113.402 114.554 0.409 0.000 2.916 252 T HA 0.659 5.007 4.350 -0.004 0.000 0.292 252 T C -0.774 174.149 174.700 0.371 0.000 1.055 252 T CA -1.037 61.252 62.100 0.316 0.000 1.009 252 T CB 1.781 70.768 68.868 0.197 0.000 1.118 252 T HN 0.489 nan 8.240 nan 0.000 0.497 253 S N 1.566 117.438 115.700 0.287 0.000 2.707 253 S HA 0.562 5.030 4.470 -0.004 0.000 0.303 253 S C -0.680 174.091 174.600 0.285 0.000 1.132 253 S CA -0.888 57.489 58.200 0.294 0.000 1.046 253 S CB -0.046 63.360 63.200 0.344 0.000 1.004 253 S HN 0.695 nan 8.310 nan 0.000 0.483 254 L N 4.280 125.616 121.223 0.189 0.000 2.326 254 L HA 0.428 4.766 4.340 -0.004 0.000 0.278 254 L C 0.871 177.695 176.870 -0.077 0.000 1.092 254 L CA -0.859 54.030 54.840 0.082 0.000 0.810 254 L CB 0.558 42.630 42.059 0.023 0.000 1.153 254 L HN 0.624 nan 8.230 nan 0.000 0.439 255 N N 2.413 120.938 118.700 -0.293 0.000 2.468 255 N HA -0.034 4.704 4.740 -0.004 0.000 0.265 255 N C 0.543 175.823 175.510 -0.382 0.000 1.199 255 N CA 0.125 52.740 53.050 -0.725 0.000 0.928 255 N CB 0.744 38.888 38.487 -0.572 0.000 1.059 255 N HN 0.510 nan 8.380 nan 0.000 0.467 256 N N 2.562 121.038 118.700 -0.372 0.000 2.512 256 N HA -0.018 4.720 4.740 -0.004 0.000 0.183 256 N C 1.044 176.459 175.510 -0.158 0.000 1.073 256 N CA 1.006 53.939 53.050 -0.196 0.000 0.911 256 N CB 0.174 38.573 38.487 -0.147 0.000 0.964 256 N HN 0.828 nan 8.380 nan 0.000 0.447 257 G N 0.946 109.630 108.800 -0.192 0.000 2.255 257 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.196 257 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.196 257 G C 0.284 175.120 174.900 -0.107 0.000 0.998 257 G CA 0.166 45.190 45.100 -0.128 0.000 0.656 257 G HN 0.488 nan 8.290 nan 0.000 0.490 258 N N 0.481 119.109 118.700 -0.121 0.000 2.291 258 N HA 0.442 5.180 4.740 -0.004 0.000 0.244 258 N C 1.409 176.880 175.510 -0.066 0.000 1.216 258 N CA 0.561 53.567 53.050 -0.073 0.000 0.879 258 N CB 0.260 38.718 38.487 -0.047 0.000 1.167 258 N HN 1.573 nan 8.380 nan 0.000 0.515 259 G N 0.091 108.811 108.800 -0.133 0.000 2.179 259 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.260 259 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.260 259 G C 0.164 175.066 174.900 0.002 0.000 0.977 259 G CA 0.691 45.763 45.100 -0.046 0.000 0.641 259 G HN 0.837 nan 8.290 nan 0.000 0.533 260 T N -1.635 112.842 114.554 -0.128 0.000 2.918 260 T HA 0.753 5.101 4.350 -0.004 0.000 0.283 260 T C -0.331 174.188 174.700 -0.301 0.000 1.001 260 T CA -0.683 61.398 62.100 -0.032 0.000 1.041 260 T CB 2.026 70.884 68.868 -0.017 0.000 1.028 260 T HN 0.393 nan 8.240 nan 0.000 0.511 261 F N -0.272 119.667 119.950 -0.018 0.000 2.551 261 F HA 0.643 5.168 4.527 -0.003 0.000 0.316 261 F C 0.964 176.764 175.800 -0.001 0.000 1.089 261 F CA -0.766 57.225 58.000 -0.014 0.000 0.915 261 F CB 2.174 41.157 39.000 -0.028 0.000 1.186 261 F HN 1.018 nan 8.300 nan 0.000 0.456 262 G N 0.636 109.522 108.800 0.145 0.000 2.563 262 G HA2 0.544 4.502 3.960 -0.004 0.000 0.283 262 G HA3 0.544 4.502 3.960 -0.004 0.000 0.283 262 G C -0.497 174.481 174.900 0.130 0.000 1.309 262 G CA -0.437 44.723 45.100 0.100 0.000 1.022 262 G HN 0.880 nan 8.290 nan 0.000 0.501 263 A N -1.393 121.484 122.820 0.094 0.000 2.386 263 A HA 0.457 4.775 4.320 -0.004 0.000 0.246 263 A C 0.238 177.896 177.584 0.123 0.000 1.089 263 A CA -0.184 51.906 52.037 0.088 0.000 0.790 263 A CB 0.334 19.372 19.000 0.064 0.000 1.042 263 A HN 0.824 nan 8.150 nan 0.000 0.497 264 V N 2.355 122.332 119.914 0.105 0.000 2.432 264 V HA 0.219 4.337 4.120 -0.004 0.000 0.271 264 V C -0.049 176.155 176.094 0.183 0.000 1.046 264 V CA -0.119 62.267 62.300 0.143 0.000 0.945 264 V CB 0.369 32.178 31.823 -0.023 0.000 0.992 264 V HN 0.905 nan 8.190 nan 0.000 0.471 265 N N 3.390 122.234 118.700 0.241 0.000 2.238 265 N HA 0.536 5.274 4.740 -0.004 0.000 0.302 265 N C -1.034 174.584 175.510 0.179 0.000 1.072 265 N CA -0.838 52.333 53.050 0.201 0.000 0.792 265 N CB 2.138 40.700 38.487 0.124 0.000 1.425 265 N HN 0.551 nan 8.380 nan 0.000 0.478 266 L N 3.101 124.333 121.223 0.016 0.000 2.456 266 L HA 0.159 4.497 4.340 -0.004 0.000 0.277 266 L C 0.623 177.410 176.870 -0.138 0.000 1.124 266 L CA 0.245 54.871 54.840 -0.356 0.000 0.880 266 L CB 0.397 42.216 42.059 -0.399 0.000 1.192 266 L HN 0.667 nan 8.230 nan 0.000 0.463 267 V N 3.356 123.212 119.914 -0.098 0.000 3.661 267 V HA 0.406 4.524 4.120 -0.004 0.000 0.271 267 V C -0.031 176.092 176.094 0.049 0.000 1.315 267 V CA -0.047 62.278 62.300 0.042 0.000 1.072 267 V CB 0.483 32.413 31.823 0.178 0.000 0.830 267 V HN 0.540 nan 8.190 nan 0.000 0.443 268 L N 0.791 121.983 121.223 -0.052 0.000 2.614 268 L HA 0.503 4.840 4.340 -0.004 0.000 0.264 268 L C -0.371 176.459 176.870 -0.065 0.000 0.940 268 L CA -0.482 54.343 54.840 -0.024 0.000 0.903 268 L CB 2.063 44.100 42.059 -0.036 0.000 1.306 268 L HN 0.040 nan 8.230 nan 0.000 0.410 269 K N 3.620 123.992 120.400 -0.047 0.000 2.751 269 K HA 0.301 4.619 4.320 -0.004 0.000 0.252 269 K C -0.781 175.789 176.600 -0.050 0.000 1.277 269 K CA -0.064 56.193 56.287 -0.051 0.000 1.226 269 K CB -0.133 32.345 32.500 -0.037 0.000 1.658 269 K HN 0.478 nan 8.250 nan 0.000 0.303 270 D N -0.631 119.736 120.400 -0.055 0.000 2.665 270 D HA 0.213 4.851 4.640 -0.004 0.000 0.287 270 D C -0.190 176.040 176.300 -0.117 0.000 1.266 270 D CA -0.694 53.211 54.000 -0.159 0.000 0.830 270 D CB 0.721 41.311 40.800 -0.351 0.000 1.356 270 D HN 0.128 nan 8.370 nan 0.000 0.437 271 F N -1.414 118.292 119.950 -0.407 0.000 2.914 271 F HA -0.136 4.389 4.527 -0.002 0.000 0.304 271 F C 0.746 176.316 175.800 -0.383 0.000 0.712 271 F CA 1.124 58.529 58.000 -0.991 0.000 1.211 271 F CB -1.533 37.132 39.000 -0.560 0.000 1.515 271 F HN 0.299 nan 8.300 nan 0.000 0.350 272 G N -0.860 107.991 108.800 0.086 0.000 2.932 272 G HA2 0.520 4.478 3.960 -0.004 0.000 0.283 272 G HA3 0.520 4.478 3.960 -0.004 0.000 0.283 272 G C 0.604 175.674 174.900 0.284 0.000 1.336 272 G CA -0.127 45.111 45.100 0.229 0.000 1.056 272 G HN -0.032 nan 8.290 nan 0.000 0.522 273 V N 0.588 120.644 119.914 0.236 0.000 2.332 273 V HA -0.199 3.918 4.120 -0.004 0.000 0.248 273 V C 2.598 178.776 176.094 0.139 0.000 1.055 273 V CA 2.006 64.418 62.300 0.186 0.000 1.038 273 V CB -0.436 31.480 31.823 0.156 0.000 0.651 273 V HN 0.593 nan 8.190 nan 0.000 0.450 274 N N -0.088 118.681 118.700 0.115 0.000 2.453 274 N HA -0.072 4.665 4.740 -0.004 0.000 0.183 274 N C 1.656 177.207 175.510 0.069 0.000 1.041 274 N CA 1.140 54.234 53.050 0.072 0.000 0.900 274 N CB -0.109 38.408 38.487 0.051 0.000 0.961 274 N HN 0.386 nan 8.380 nan 0.000 0.443 275 S N -1.067 114.710 115.700 0.129 0.000 2.597 275 S HA 0.308 4.775 4.470 -0.004 0.000 0.224 275 S C 1.192 175.829 174.600 0.061 0.000 0.955 275 S CA 0.280 58.550 58.200 0.117 0.000 0.933 275 S CB 0.438 63.744 63.200 0.176 0.000 0.788 275 S HN 0.519 nan 8.310 nan 0.000 0.488 276 G N 0.757 109.594 108.800 0.063 0.000 2.141 276 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.231 276 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.231 276 G C -0.215 174.638 174.900 -0.078 0.000 0.984 276 G CA -0.550 44.517 45.100 -0.055 0.000 0.660 276 G HN 0.451 nan 8.290 nan 0.000 0.525 277 W N 0.779 122.087 121.300 0.012 0.000 2.238 277 W HA 0.737 5.396 4.660 -0.003 0.000 0.321 277 W C 1.029 177.664 176.519 0.193 0.000 1.293 277 W CA -0.270 57.150 57.345 0.125 0.000 1.204 277 W CB 0.600 30.089 29.460 0.049 0.000 1.167 277 W HN 0.068 nan 8.180 nan 0.000 0.553 278 R N 2.169 122.958 120.500 0.482 0.000 2.564 278 R HA 0.260 4.598 4.340 -0.004 0.000 0.284 278 R C 0.264 176.607 176.300 0.072 0.000 1.031 278 R CA -0.740 55.433 56.100 0.122 0.000 0.904 278 R CB 2.000 32.245 30.300 -0.093 0.000 1.199 278 R HN 0.348 nan 8.270 nan 0.000 0.443 279 V N 2.261 122.207 119.914 0.053 0.000 2.490 279 V HA -0.243 3.875 4.120 -0.004 0.000 0.250 279 V C 2.231 178.328 176.094 0.005 0.000 1.061 279 V CA 2.160 64.490 62.300 0.051 0.000 1.064 279 V CB -0.382 31.460 31.823 0.032 0.000 0.670 279 V HN 0.776 nan 8.190 nan 0.000 0.461 280 E N 0.333 120.506 120.200 -0.045 0.000 2.481 280 E HA -0.152 4.195 4.350 -0.004 0.000 0.195 280 E C 1.615 178.170 176.600 -0.075 0.000 1.047 280 E CA 0.876 57.248 56.400 -0.045 0.000 0.867 280 E CB -0.007 29.666 29.700 -0.044 0.000 0.858 280 E HN 0.577 nan 8.360 nan 0.000 0.513 281 K N -0.474 119.785 120.400 -0.235 0.000 2.399 281 K HA 0.183 4.500 4.320 -0.004 0.000 0.196 281 K C 0.059 176.497 176.600 -0.271 0.000 1.117 281 K CA 0.223 56.266 56.287 -0.406 0.000 0.965 281 K CB 0.635 32.462 32.500 -1.123 0.000 0.983 281 K HN 0.193 nan 8.250 nan 0.000 0.531 282 H N -0.691 118.457 119.070 0.130 0.000 2.865 282 H HA 0.421 4.975 4.556 -0.004 0.000 0.372 282 H C -1.262 174.207 175.328 0.235 0.000 1.173 282 H CA -1.179 55.003 56.048 0.224 0.000 1.147 282 H CB 2.459 32.392 29.762 0.284 0.000 1.805 282 H HN -0.269 nan 8.280 nan 0.000 0.553 283 V N 2.036 122.218 119.914 0.447 0.000 2.495 283 V HA 0.481 4.599 4.120 -0.004 0.000 0.298 283 V C -0.289 175.990 176.094 0.309 0.000 1.031 283 V CA -0.720 61.745 62.300 0.274 0.000 0.871 283 V CB 1.630 33.504 31.823 0.085 0.000 0.988 283 V HN 0.681 nan 8.190 nan 0.000 0.432 284 R N 2.624 123.146 120.500 0.037 0.000 2.575 284 R HA 0.778 5.116 4.340 -0.004 0.000 0.293 284 R C -1.551 174.661 176.300 -0.148 0.000 0.983 284 R CA -0.305 55.619 56.100 -0.294 0.000 0.887 284 R CB 1.943 31.626 30.300 -1.029 0.000 1.184 284 R HN 0.746 nan 8.270 nan 0.000 0.445 285 C N 1.829 121.104 119.300 -0.043 0.000 2.994 285 C HA 0.654 5.112 4.460 -0.004 0.000 0.304 285 C C -0.585 174.475 174.990 0.117 0.000 1.273 285 C CA -0.766 58.316 59.018 0.107 0.000 1.537 285 C CB 2.186 30.025 27.740 0.165 0.000 2.001 285 C HN 0.495 nan 8.230 nan 0.000 0.471 286 V N 2.037 122.039 119.914 0.147 0.000 2.444 286 V HA 0.798 4.916 4.120 -0.004 0.000 0.294 286 V C -0.124 176.036 176.094 0.110 0.000 1.022 286 V CA 0.137 62.503 62.300 0.111 0.000 0.850 286 V CB 1.556 33.439 31.823 0.101 0.000 0.992 286 V HN 0.970 nan 8.190 nan 0.000 0.426 287 S N 2.837 118.599 115.700 0.103 0.000 2.625 287 S HA 0.584 5.052 4.470 -0.004 0.000 0.271 287 S C -0.687 173.970 174.600 0.095 0.000 1.161 287 S CA -0.493 57.768 58.200 0.103 0.000 0.820 287 S CB 2.220 65.491 63.200 0.118 0.000 1.137 287 S HN 0.623 nan 8.310 nan 0.000 0.470 288 S N 2.346 118.095 115.700 0.081 0.000 2.439 288 S HA 0.392 4.860 4.470 -0.004 0.000 0.282 288 S C 0.660 175.302 174.600 0.070 0.000 1.170 288 S CA -0.495 57.745 58.200 0.067 0.000 1.054 288 S CB 0.303 63.531 63.200 0.047 0.000 0.956 288 S HN 0.560 nan 8.310 nan 0.000 0.490 289 L N 2.454 123.720 121.223 0.073 0.000 2.693 289 L HA 0.207 4.544 4.340 -0.004 0.000 0.235 289 L C 1.117 177.996 176.870 0.015 0.000 1.127 289 L CA -0.030 54.849 54.840 0.065 0.000 0.914 289 L CB -0.030 42.102 42.059 0.121 0.000 1.193 289 L HN 0.700 nan 8.230 nan 0.000 0.502 290 T N -4.765 109.798 114.554 0.015 0.000 2.812 290 T HA 0.175 4.523 4.350 -0.004 0.000 0.294 290 T C 0.577 175.275 174.700 -0.004 0.000 1.159 290 T CA -0.452 61.647 62.100 -0.002 0.000 1.008 290 T CB 1.359 70.230 68.868 0.004 0.000 1.289 290 T HN 0.055 nan 8.240 nan 0.000 0.514 291 N N 0.259 118.953 118.700 -0.010 0.000 2.573 291 N HA -0.052 4.686 4.740 -0.004 0.000 0.187 291 N C 1.071 176.575 175.510 -0.008 0.000 1.107 291 N CA 0.578 53.623 53.050 -0.009 0.000 0.918 291 N CB -0.499 37.981 38.487 -0.012 0.000 0.966 291 N HN 0.702 nan 8.380 nan 0.000 0.448 292 K N 0.292 120.686 120.400 -0.009 0.000 2.283 292 K HA -0.018 4.300 4.320 -0.004 0.000 0.202 292 K C 0.125 176.719 176.600 -0.010 0.000 1.048 292 K CA 0.285 56.564 56.287 -0.014 0.000 0.948 292 K CB -0.062 32.424 32.500 -0.023 0.000 0.742 292 K HN 0.177 nan 8.250 nan 0.000 0.458 293 K N 0.772 121.171 120.400 -0.001 0.000 3.244 293 K HA -0.164 4.154 4.320 -0.004 0.000 0.270 293 K C -0.863 175.740 176.600 0.004 0.000 1.016 293 K CA 0.429 56.719 56.287 0.006 0.000 0.754 293 K CB -1.460 31.042 32.500 0.003 0.000 1.326 293 K HN 0.195 nan 8.250 nan 0.000 0.465 294 V N -2.789 117.129 119.914 0.006 0.000 3.158 294 V HA 0.854 4.972 4.120 -0.004 0.000 0.311 294 V C 0.583 176.697 176.094 0.033 0.000 1.181 294 V CA -0.340 61.962 62.300 0.004 0.000 1.054 294 V CB 1.917 33.722 31.823 -0.029 0.000 1.085 294 V HN 0.195 nan 8.190 nan 0.000 0.446 295 G N 0.949 109.780 108.800 0.051 0.000 2.360 295 G HA2 0.471 4.429 3.960 -0.004 0.000 0.279 295 G HA3 0.471 4.429 3.960 -0.004 0.000 0.279 295 G C -0.586 174.421 174.900 0.178 0.000 1.189 295 G CA -0.209 44.951 45.100 0.100 0.000 0.941 295 G HN 0.743 nan 8.290 nan 0.000 0.445 296 D N 1.480 121.981 120.400 0.170 0.000 2.332 296 D HA 0.362 5.000 4.640 -0.004 0.000 0.252 296 D C 0.221 176.600 176.300 0.132 0.000 1.050 296 D CA -0.100 54.040 54.000 0.233 0.000 0.970 296 D CB 2.276 43.173 40.800 0.163 0.000 1.141 296 D HN 0.194 nan 8.370 nan 0.000 0.485 297 I N 1.151 121.741 120.570 0.033 0.000 2.359 297 I HA 0.291 4.459 4.170 -0.004 0.000 0.294 297 I C -0.442 175.520 176.117 -0.259 0.000 0.987 297 I CA -0.606 60.553 61.300 -0.236 0.000 1.225 297 I CB 1.050 38.678 38.000 -0.619 0.000 1.366 297 I HN 0.056 nan 8.210 nan 0.000 0.466 298 I N 5.235 125.648 120.570 -0.262 0.000 2.466 298 I HA 0.608 4.776 4.170 -0.004 0.000 0.289 298 I C 0.219 176.186 176.117 -0.249 0.000 1.026 298 I CA -0.134 61.037 61.300 -0.214 0.000 1.078 298 I CB 2.020 39.921 38.000 -0.164 0.000 1.249 298 I HN 0.572 nan 8.210 nan 0.000 0.429 299 G N 4.855 113.615 108.800 -0.068 0.000 2.590 299 G HA2 0.663 4.621 3.960 -0.004 0.000 0.310 299 G HA3 0.663 4.621 3.960 -0.004 0.000 0.310 299 G C -1.260 173.854 174.900 0.357 0.000 1.347 299 G CA -0.421 44.787 45.100 0.181 0.000 0.963 299 G HN 0.303 nan 8.290 nan 0.000 0.494 300 F N 2.688 122.895 119.950 0.429 0.000 2.334 300 F HA 0.472 4.996 4.527 -0.004 0.000 0.365 300 F C 1.213 177.234 175.800 0.369 0.000 1.124 300 F CA -0.212 57.974 58.000 0.310 0.000 1.166 300 F CB 1.478 40.569 39.000 0.151 0.000 1.355 300 F HN 0.585 nan 8.300 nan 0.000 0.532 301 G N 1.550 110.551 108.800 0.335 0.000 2.695 301 G HA2 0.081 4.039 3.960 -0.004 0.000 0.213 301 G HA3 0.081 4.039 3.960 -0.004 0.000 0.213 301 G C 0.494 175.398 174.900 0.007 0.000 1.406 301 G CA -0.302 44.566 45.100 -0.387 0.000 1.049 301 G HN 0.355 nan 8.290 nan 0.000 0.573 302 D N -0.039 120.278 120.400 -0.138 0.000 2.091 302 D HA -0.029 4.609 4.640 -0.004 0.000 0.199 302 D C 2.526 178.915 176.300 0.149 0.000 0.980 302 D CA 1.545 55.610 54.000 0.109 0.000 0.831 302 D CB -0.323 40.485 40.800 0.013 0.000 0.987 302 D HN 0.300 nan 8.370 nan 0.000 0.460 303 A N -0.236 122.668 122.820 0.139 0.000 2.178 303 A HA 0.491 4.809 4.320 -0.004 0.000 0.211 303 A C 1.147 178.737 177.584 0.010 0.000 1.157 303 A CA 1.295 53.388 52.037 0.093 0.000 0.780 303 A CB 0.203 19.265 19.000 0.103 0.000 0.828 303 A HN 0.368 nan 8.150 nan 0.000 0.476 304 G N -2.157 106.657 108.800 0.023 0.000 2.368 304 G HA2 0.334 4.292 3.960 -0.004 0.000 0.269 304 G HA3 0.334 4.292 3.960 -0.004 0.000 0.269 304 G C -1.373 173.450 174.900 -0.128 0.000 1.291 304 G CA -0.064 44.978 45.100 -0.097 0.000 0.903 304 G HN 0.464 nan 8.290 nan 0.000 0.483 305 V N 0.875 120.614 119.914 -0.292 0.000 2.427 305 V HA 0.642 4.760 4.120 -0.004 0.000 0.286 305 V C -0.926 174.931 176.094 -0.394 0.000 1.034 305 V CA -0.348 61.740 62.300 -0.354 0.000 0.893 305 V CB 0.822 32.297 31.823 -0.580 0.000 0.982 305 V HN 0.553 nan 8.190 nan 0.000 0.452 306 Y N 2.826 123.120 120.300 -0.009 0.000 2.429 306 Y HA 0.732 5.280 4.550 -0.004 0.000 0.342 306 Y C -0.044 175.956 175.900 0.166 0.000 1.004 306 Y CA -0.823 57.347 58.100 0.116 0.000 1.075 306 Y CB 2.258 40.859 38.460 0.235 0.000 1.214 306 Y HN 0.347 nan 8.280 nan 0.000 0.455 307 V N 2.248 122.349 119.914 0.312 0.000 2.789 307 V HA 0.845 4.963 4.120 -0.004 0.000 0.311 307 V C -0.886 175.391 176.094 0.306 0.000 1.073 307 V CA -0.941 61.504 62.300 0.241 0.000 0.921 307 V CB 1.914 33.828 31.823 0.150 0.000 1.009 307 V HN 0.834 nan 8.190 nan 0.000 0.426 308 A N 5.096 128.080 122.820 0.274 0.000 2.330 308 A HA 0.843 5.161 4.320 -0.004 0.000 0.313 308 A C -0.973 176.798 177.584 0.312 0.000 1.124 308 A CA -0.514 51.697 52.037 0.290 0.000 0.774 308 A CB 0.863 20.055 19.000 0.320 0.000 1.198 308 A HN 0.787 nan 8.150 nan 0.000 0.465 309 L N 2.679 124.063 121.223 0.269 0.000 2.290 309 L HA 0.241 4.579 4.340 -0.004 0.000 0.284 309 L C 0.548 177.519 176.870 0.167 0.000 1.078 309 L CA -0.808 54.158 54.840 0.210 0.000 0.815 309 L CB 0.776 42.908 42.059 0.121 0.000 1.162 309 L HN 0.753 nan 8.230 nan 0.000 0.435 310 N N 2.807 121.533 118.700 0.044 0.000 2.454 310 N HA -0.053 4.684 4.740 -0.004 0.000 0.260 310 N C 0.628 176.006 175.510 -0.220 0.000 1.218 310 N CA 0.203 53.018 53.050 -0.392 0.000 0.904 310 N CB 0.741 39.035 38.487 -0.322 0.000 1.065 310 N HN 0.505 nan 8.380 nan 0.000 0.462 311 N N 2.510 121.053 118.700 -0.262 0.000 2.512 311 N HA -0.029 4.709 4.740 -0.004 0.000 0.183 311 N C 0.951 176.388 175.510 -0.121 0.000 1.073 311 N CA 1.042 54.008 53.050 -0.140 0.000 0.911 311 N CB 0.098 38.513 38.487 -0.120 0.000 0.964 311 N HN 0.825 nan 8.380 nan 0.000 0.447 312 G N 1.085 109.790 108.800 -0.159 0.000 2.211 312 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.201 312 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.201 312 G C 0.382 175.214 174.900 -0.112 0.000 0.997 312 G CA 0.241 45.273 45.100 -0.112 0.000 0.652 312 G HN 0.510 nan 8.290 nan 0.000 0.500 313 N N 0.182 118.797 118.700 -0.141 0.000 2.197 313 N HA 0.437 5.175 4.740 -0.004 0.000 0.228 313 N C 1.458 176.887 175.510 -0.136 0.000 1.212 313 N CA 0.745 53.727 53.050 -0.113 0.000 0.883 313 N CB 0.305 38.742 38.487 -0.083 0.000 1.107 313 N HN 1.572 nan 8.380 nan 0.000 0.519 314 G N -0.013 108.646 108.800 -0.236 0.000 2.175 314 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.244 314 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.244 314 G C 0.136 174.839 174.900 -0.329 0.000 0.982 314 G CA 0.512 45.460 45.100 -0.252 0.000 0.641 314 G HN 0.836 nan 8.290 nan 0.000 0.527 315 T N -1.492 112.852 114.554 -0.351 0.000 2.927 315 T HA 0.773 5.121 4.350 -0.004 0.000 0.281 315 T C -0.331 174.045 174.700 -0.539 0.000 0.998 315 T CA -0.708 61.245 62.100 -0.245 0.000 1.019 315 T CB 2.010 70.828 68.868 -0.084 0.000 1.061 315 T HN 0.415 nan 8.240 nan 0.000 0.518 316 F N -0.367 119.591 119.950 0.014 0.000 2.563 316 F HA 0.667 5.192 4.527 -0.003 0.000 0.316 316 F C 0.973 176.795 175.800 0.037 0.000 1.076 316 F CA -0.717 57.299 58.000 0.028 0.000 0.921 316 F CB 2.076 41.098 39.000 0.036 0.000 1.209 316 F HN 1.019 nan 8.300 nan 0.000 0.462 317 G N 1.110 110.037 108.800 0.212 0.000 2.535 317 G HA2 0.531 4.489 3.960 -0.004 0.000 0.282 317 G HA3 0.531 4.489 3.960 -0.004 0.000 0.282 317 G C -2.618 172.383 174.900 0.168 0.000 1.350 317 G CA -1.309 43.879 45.100 0.147 0.000 1.039 317 G HN 0.369 nan 8.290 nan 0.000 0.509 318 P HA 0.199 nan 4.420 nan 0.000 0.272 318 P C -0.367 177.019 177.300 0.143 0.000 1.223 318 P CA -0.267 62.900 63.100 0.112 0.000 0.784 318 P CB 1.122 32.872 31.700 0.083 0.000 0.923 319 V N 3.427 123.417 119.914 0.127 0.000 2.530 319 V HA 0.190 4.308 4.120 -0.004 0.000 0.282 319 V C 0.763 176.960 176.094 0.172 0.000 1.048 319 V CA 0.134 62.532 62.300 0.163 0.000 0.997 319 V CB 0.195 32.042 31.823 0.040 0.000 0.987 319 V HN 0.484 nan 8.190 nan 0.000 0.477 320 K N 4.061 124.584 120.400 0.205 0.000 2.378 320 K HA 0.512 4.830 4.320 -0.004 0.000 0.252 320 K C -0.511 176.153 176.600 0.107 0.000 0.931 320 K CA -0.923 55.453 56.287 0.147 0.000 0.794 320 K CB 2.595 35.159 32.500 0.108 0.000 1.181 320 K HN 0.506 nan 8.250 nan 0.000 0.425 321 R N 2.521 123.005 120.500 -0.027 0.000 2.242 321 R HA 0.058 4.396 4.340 -0.004 0.000 0.334 321 R C 0.875 177.053 176.300 -0.205 0.000 1.071 321 R CA -0.137 55.737 56.100 -0.376 0.000 0.922 321 R CB 0.395 30.398 30.300 -0.496 0.000 1.023 321 R HN 0.600 nan 8.270 nan 0.000 0.458 322 V N 3.077 122.873 119.914 -0.196 0.000 3.354 322 V HA 0.295 4.413 4.120 -0.004 0.000 0.258 322 V C 0.532 176.574 176.094 -0.086 0.000 1.159 322 V CA 0.445 62.701 62.300 -0.073 0.000 1.125 322 V CB -0.244 31.590 31.823 0.018 0.000 0.774 322 V HN 0.538 nan 8.190 nan 0.000 0.464 323 I N 0.145 120.605 120.570 -0.183 0.000 2.722 323 I HA 0.433 4.601 4.170 -0.004 0.000 0.292 323 I C -1.460 174.563 176.117 -0.156 0.000 1.267 323 I CA -0.527 60.700 61.300 -0.121 0.000 1.036 323 I CB 2.218 40.169 38.000 -0.082 0.000 1.281 323 I HN -0.170 nan 8.210 nan 0.000 0.423 324 D N 4.818 125.145 120.400 -0.122 0.000 2.994 324 D HA 0.272 4.910 4.640 -0.004 0.000 0.240 324 D C -0.447 175.777 176.300 -0.126 0.000 1.195 324 D CA 0.427 54.355 54.000 -0.121 0.000 0.957 324 D CB -0.088 40.657 40.800 -0.092 0.000 1.105 324 D HN 0.401 nan 8.370 nan 0.000 0.477 325 N N -0.590 118.029 118.700 -0.136 0.000 3.116 325 N HA 0.161 4.899 4.740 -0.004 0.000 0.244 325 N C -0.427 174.955 175.510 -0.213 0.000 1.485 325 N CA -0.623 52.281 53.050 -0.244 0.000 0.884 325 N CB 0.793 39.017 38.487 -0.440 0.000 1.415 325 N HN -0.067 nan 8.380 nan 0.000 0.524 326 F N -1.984 117.613 119.950 -0.588 0.000 2.914 326 F HA -0.157 4.368 4.527 -0.003 0.000 0.304 326 F C 0.926 176.432 175.800 -0.491 0.000 0.712 326 F CA 1.147 58.434 58.000 -1.189 0.000 1.211 326 F CB -1.675 36.957 39.000 -0.613 0.000 1.515 326 F HN 0.435 nan 8.300 nan 0.000 0.350 327 G N -1.811 106.994 108.800 0.008 0.000 2.521 327 G HA2 0.377 4.335 3.960 -0.004 0.000 0.323 327 G HA3 0.377 4.335 3.960 -0.004 0.000 0.323 327 G C 0.139 175.247 174.900 0.347 0.000 1.211 327 G CA -0.303 44.938 45.100 0.235 0.000 0.979 327 G HN 0.133 nan 8.290 nan 0.000 0.490 328 Y N 0.233 120.677 120.300 0.240 0.000 2.224 328 Y HA -0.182 4.366 4.550 -0.004 0.000 0.289 328 Y C 2.569 178.560 175.900 0.151 0.000 1.146 328 Y CA 2.176 60.398 58.100 0.204 0.000 1.182 328 Y CB 0.212 38.761 38.460 0.149 0.000 0.983 328 Y HN 0.418 nan 8.280 nan 0.000 0.524 329 N N 0.179 119.046 118.700 0.279 0.000 2.381 329 N HA -0.141 4.597 4.740 -0.004 0.000 0.182 329 N C 1.052 176.605 175.510 0.072 0.000 1.025 329 N CA 1.203 54.346 53.050 0.155 0.000 0.888 329 N CB -0.298 38.265 38.487 0.127 0.000 0.965 329 N HN 0.498 nan 8.380 nan 0.000 0.438 330 Q N -0.720 119.147 119.800 0.112 0.000 2.322 330 Q HA 0.321 4.659 4.340 -0.004 0.000 0.203 330 Q C 0.974 177.012 176.000 0.063 0.000 0.923 330 Q CA 0.388 56.251 55.803 0.101 0.000 0.949 330 Q CB 0.155 28.971 28.738 0.130 0.000 1.039 330 Q HN 0.354 nan 8.270 nan 0.000 0.496 331 G N -1.174 107.615 108.800 -0.018 0.000 2.175 331 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.244 331 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.244 331 G C -0.522 174.289 174.900 -0.149 0.000 0.982 331 G CA -0.495 44.508 45.100 -0.163 0.000 0.641 331 G HN 0.279 nan 8.290 nan 0.000 0.527 332 W N 1.232 122.471 121.300 -0.102 0.000 2.238 332 W HA 0.752 5.410 4.660 -0.003 0.000 0.321 332 W C 0.775 177.380 176.519 0.143 0.000 1.293 332 W CA -0.261 57.129 57.345 0.075 0.000 1.204 332 W CB 0.581 30.091 29.460 0.083 0.000 1.167 332 W HN -0.041 nan 8.180 nan 0.000 0.553 333 R N 2.236 123.053 120.500 0.529 0.000 2.575 333 R HA 0.251 4.589 4.340 -0.004 0.000 0.293 333 R C 0.462 176.828 176.300 0.110 0.000 0.983 333 R CA -0.788 55.414 56.100 0.169 0.000 0.887 333 R CB 1.415 31.687 30.300 -0.047 0.000 1.184 333 R HN 0.399 nan 8.270 nan 0.000 0.445 334 V N 1.605 121.584 119.914 0.109 0.000 2.469 334 V HA -0.244 3.873 4.120 -0.004 0.000 0.251 334 V C 1.395 177.483 176.094 -0.010 0.000 1.064 334 V CA 2.306 64.639 62.300 0.054 0.000 1.066 334 V CB -0.306 31.549 31.823 0.054 0.000 0.667 334 V HN 0.693 nan 8.190 nan 0.000 0.461 335 D N -0.635 119.742 120.400 -0.040 0.000 2.363 335 D HA -0.074 4.563 4.640 -0.004 0.000 0.226 335 D C 1.513 177.728 176.300 -0.143 0.000 1.020 335 D CA 0.570 54.528 54.000 -0.070 0.000 0.892 335 D CB 0.087 40.852 40.800 -0.058 0.000 0.900 335 D HN 0.460 nan 8.370 nan 0.000 0.531 336 K N -0.715 119.523 120.400 -0.270 0.000 2.548 336 K HA 0.107 4.425 4.320 -0.004 0.000 0.209 336 K C -0.203 176.126 176.600 -0.451 0.000 1.420 336 K CA -0.049 55.952 56.287 -0.476 0.000 0.985 336 K CB 0.857 32.819 32.500 -0.898 0.000 1.249 336 K HN 0.145 nan 8.250 nan 0.000 0.557 337 H N 1.511 120.612 119.070 0.052 0.000 2.716 337 H HA 0.262 4.815 4.556 -0.004 0.000 0.260 337 H C -2.794 172.641 175.328 0.178 0.000 1.280 337 H CA -2.063 54.067 56.048 0.137 0.000 1.506 337 H CB 0.935 30.782 29.762 0.142 0.000 1.514 337 H HN -0.101 nan 8.280 nan 0.000 0.502 338 P HA 0.026 nan 4.420 nan 0.000 0.262 338 P C -0.309 176.919 177.300 -0.120 0.000 1.182 338 P CA 0.226 63.280 63.100 -0.078 0.000 0.761 338 P CB 0.744 32.387 31.700 -0.096 0.000 0.795 339 R N 2.576 122.704 120.500 -0.620 0.000 2.628 339 R HA 0.651 4.989 4.340 -0.004 0.000 0.288 339 R C -0.932 174.825 176.300 -0.905 0.000 0.980 339 R CA -0.490 55.195 56.100 -0.691 0.000 0.891 339 R CB 1.317 31.013 30.300 -1.005 0.000 1.188 339 R HN 0.349 nan 8.270 nan 0.000 0.450 340 F N 0.681 120.614 119.950 -0.028 0.000 2.588 340 F HA 0.511 5.036 4.527 -0.003 0.000 0.314 340 F C -0.377 175.495 175.800 0.120 0.000 1.069 340 F CA -1.066 56.984 58.000 0.083 0.000 0.931 340 F CB 1.922 41.012 39.000 0.150 0.000 1.260 340 F HN 0.018 nan 8.300 nan 0.000 0.465 341 V N 3.045 123.177 119.914 0.363 0.000 2.350 341 V HA 0.745 4.863 4.120 -0.004 0.000 0.285 341 V C -0.964 175.262 176.094 0.219 0.000 1.014 341 V CA -0.619 61.836 62.300 0.258 0.000 0.831 341 V CB 1.517 33.474 31.823 0.223 0.000 1.000 341 V HN 0.616 nan 8.190 nan 0.000 0.433 342 V N 3.567 123.592 119.914 0.184 0.000 3.077 342 V HA 0.460 4.578 4.120 -0.004 0.000 0.299 342 V C -1.442 174.720 176.094 0.114 0.000 1.276 342 V CA -0.618 61.764 62.300 0.137 0.000 0.993 342 V CB 2.665 34.560 31.823 0.121 0.000 1.076 342 V HN 0.893 nan 8.190 nan 0.000 0.434 343 D N 3.743 124.194 120.400 0.085 0.000 2.371 343 D HA 0.290 4.928 4.640 -0.004 0.000 0.256 343 D C 0.601 176.941 176.300 0.065 0.000 1.193 343 D CA 0.384 54.425 54.000 0.069 0.000 0.881 343 D CB 1.160 41.990 40.800 0.050 0.000 1.143 343 D HN 0.498 nan 8.370 nan 0.000 0.473 344 L N 2.680 123.943 121.223 0.067 0.000 2.766 344 L HA 0.113 4.451 4.340 -0.004 0.000 0.242 344 L C 1.656 178.555 176.870 0.048 0.000 1.136 344 L CA 0.291 55.169 54.840 0.062 0.000 0.933 344 L CB 0.367 42.470 42.059 0.073 0.000 1.241 344 L HN 0.494 nan 8.230 nan 0.000 0.522 345 T N -5.726 108.852 114.554 0.039 0.000 2.986 345 T HA 0.276 4.624 4.350 -0.004 0.000 0.264 345 T C 1.350 176.062 174.700 0.020 0.000 0.964 345 T CA 0.574 62.691 62.100 0.027 0.000 0.895 345 T CB 1.100 69.980 68.868 0.020 0.000 1.163 345 T HN 0.224 nan 8.240 nan 0.000 0.517 346 G N 2.793 111.606 108.800 0.022 0.000 2.176 346 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.253 346 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.253 346 G C 0.554 175.461 174.900 0.011 0.000 0.979 346 G CA 0.553 45.664 45.100 0.018 0.000 0.641 346 G HN 0.729 nan 8.290 nan 0.000 0.530 347 D N 0.190 120.593 120.400 0.005 0.000 2.350 347 D HA 0.337 4.975 4.640 -0.004 0.000 0.213 347 D C 1.864 178.163 176.300 -0.002 0.000 1.031 347 D CA 0.901 54.899 54.000 -0.003 0.000 0.861 347 D CB -0.574 40.218 40.800 -0.014 0.000 0.926 347 D HN 1.603 nan 8.370 nan 0.000 0.520 348 G N -0.365 108.439 108.800 0.006 0.000 2.176 348 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.253 348 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.253 348 G C 0.140 175.046 174.900 0.010 0.000 0.979 348 G CA 0.219 45.325 45.100 0.010 0.000 0.641 348 G HN 0.466 nan 8.290 nan 0.000 0.530 349 C N 1.996 121.296 119.300 -0.000 0.000 2.271 349 C HA 0.825 5.283 4.460 -0.004 0.000 0.323 349 C C 1.137 176.135 174.990 0.013 0.000 1.245 349 C CA -0.468 58.544 59.018 -0.009 0.000 1.548 349 C CB 0.138 27.844 27.740 -0.057 0.000 2.214 349 C HN 1.040 nan 8.230 nan 0.000 0.477 350 A N 3.739 126.595 122.820 0.060 0.000 2.483 350 A HA 0.435 4.753 4.320 -0.004 0.000 0.238 350 A C 0.182 177.868 177.584 0.169 0.000 1.070 350 A CA 0.313 52.415 52.037 0.108 0.000 0.770 350 A CB 0.274 19.352 19.000 0.131 0.000 1.008 350 A HN 0.853 nan 8.150 nan 0.000 0.497 351 D N 0.045 120.557 120.400 0.187 0.000 2.506 351 D HA 0.592 5.230 4.640 -0.004 0.000 0.254 351 D C -0.585 175.852 176.300 0.229 0.000 1.089 351 D CA -0.061 54.100 54.000 0.269 0.000 1.050 351 D CB 1.343 42.245 40.800 0.169 0.000 1.221 351 D HN 0.398 nan 8.370 nan 0.000 0.589 352 I N 0.644 121.315 120.570 0.168 0.000 2.441 352 I HA 0.348 4.516 4.170 -0.004 0.000 0.295 352 I C -0.434 175.659 176.117 -0.039 0.000 0.994 352 I CA -0.867 60.413 61.300 -0.033 0.000 1.144 352 I CB 2.215 39.989 38.000 -0.378 0.000 1.314 352 I HN -0.082 nan 8.210 nan 0.000 0.445 353 V N 4.937 124.840 119.914 -0.018 0.000 2.841 353 V HA 0.938 5.056 4.120 -0.004 0.000 0.310 353 V C -0.547 175.560 176.094 0.022 0.000 1.090 353 V CA -0.080 62.244 62.300 0.041 0.000 0.930 353 V CB 1.975 33.850 31.823 0.086 0.000 1.014 353 V HN 0.834 nan 8.190 nan 0.000 0.425 354 G N 4.406 113.316 108.800 0.182 0.000 2.682 354 G HA2 0.642 4.600 3.960 -0.004 0.000 0.300 354 G HA3 0.642 4.600 3.960 -0.004 0.000 0.300 354 G C -1.581 173.619 174.900 0.501 0.000 1.391 354 G CA -0.550 44.786 45.100 0.394 0.000 0.990 354 G HN 0.569 nan 8.290 nan 0.000 0.501 355 F N 2.237 122.491 119.950 0.507 0.000 2.334 355 F HA 0.476 5.001 4.527 -0.004 0.000 0.365 355 F C 1.263 177.204 175.800 0.235 0.000 1.124 355 F CA -0.260 57.920 58.000 0.300 0.000 1.166 355 F CB 1.485 40.577 39.000 0.153 0.000 1.355 355 F HN 0.597 nan 8.300 nan 0.000 0.532 356 G N 1.557 110.467 108.800 0.183 0.000 2.508 356 G HA2 0.088 4.046 3.960 -0.004 0.000 0.278 356 G HA3 0.088 4.046 3.960 -0.004 0.000 0.278 356 G C 0.744 175.485 174.900 -0.265 0.000 1.389 356 G CA -0.231 44.541 45.100 -0.547 0.000 1.050 356 G HN 0.544 nan 8.290 nan 0.000 0.522 357 E N -0.745 119.156 120.200 -0.498 0.000 2.106 357 E HA -0.079 4.269 4.350 -0.004 0.000 0.192 357 E C 1.875 178.456 176.600 -0.032 0.000 0.984 357 E CA 1.793 58.118 56.400 -0.125 0.000 0.806 357 E CB 0.100 29.691 29.700 -0.182 0.000 0.750 357 E HN 0.471 nan 8.360 nan 0.000 0.458 358 N N -1.468 117.212 118.700 -0.034 0.000 2.445 358 N HA 0.140 4.878 4.740 -0.004 0.000 0.204 358 N C -0.437 175.056 175.510 -0.030 0.000 1.098 358 N CA 0.252 53.300 53.050 -0.002 0.000 0.859 358 N CB 1.002 39.498 38.487 0.016 0.000 1.249 358 N HN -0.100 nan 8.380 nan 0.000 0.462 359 S N 0.276 115.959 115.700 -0.029 0.000 2.595 359 S HA 0.490 4.958 4.470 -0.004 0.000 0.281 359 S C -0.324 174.100 174.600 -0.294 0.000 1.117 359 S CA -0.649 57.391 58.200 -0.268 0.000 0.873 359 S CB 3.039 65.865 63.200 -0.623 0.000 1.108 359 S HN -0.176 nan 8.310 nan 0.000 0.477 360 V N 1.785 121.465 119.914 -0.390 0.000 2.498 360 V HA 0.398 4.516 4.120 -0.004 0.000 0.279 360 V C -1.038 174.783 176.094 -0.455 0.000 1.048 360 V CA -0.152 61.953 62.300 -0.325 0.000 0.967 360 V CB 0.140 31.721 31.823 -0.404 0.000 0.988 360 V HN 0.827 nan 8.190 nan 0.000 0.473 361 W N 2.302 123.663 121.300 0.102 0.000 2.844 361 W HA 0.795 5.453 4.660 -0.004 0.000 0.340 361 W C -0.088 176.583 176.519 0.254 0.000 1.093 361 W CA -0.449 57.005 57.345 0.181 0.000 1.212 361 W CB 2.059 31.656 29.460 0.228 0.000 1.422 361 W HN 0.696 nan 8.180 nan 0.000 0.515 362 A N 1.351 124.455 122.820 0.474 0.000 2.423 362 A HA 0.832 5.150 4.320 -0.004 0.000 0.304 362 A C -1.646 176.183 177.584 0.408 0.000 1.104 362 A CA -0.692 51.562 52.037 0.361 0.000 0.757 362 A CB 1.632 20.747 19.000 0.190 0.000 1.313 362 A HN 0.793 nan 8.150 nan 0.000 0.423 363 C N 3.055 122.547 119.300 0.320 0.000 2.516 363 C HA 0.695 5.153 4.460 -0.004 0.000 0.338 363 C C -1.139 174.067 174.990 0.360 0.000 1.132 363 C CA -0.774 58.446 59.018 0.336 0.000 1.310 363 C CB 0.462 28.418 27.740 0.361 0.000 1.898 363 C HN 0.785 nan 8.230 nan 0.000 0.452 364 M N 5.184 124.953 119.600 0.282 0.000 2.264 364 M HA 0.332 4.810 4.480 -0.004 0.000 0.352 364 M C 0.224 176.505 176.300 -0.031 0.000 1.173 364 M CA -0.338 55.058 55.300 0.160 0.000 1.075 364 M CB 0.772 33.419 32.600 0.079 0.000 1.621 364 M HN 0.739 nan 8.290 nan 0.000 0.457 365 N N 2.309 120.818 118.700 -0.318 0.000 2.458 365 N HA 0.004 4.741 4.740 -0.004 0.000 0.258 365 N C 0.437 175.718 175.510 -0.382 0.000 1.219 365 N CA 0.468 53.024 53.050 -0.824 0.000 0.902 365 N CB 0.888 39.019 38.487 -0.594 0.000 1.076 365 N HN 0.511 nan 8.380 nan 0.000 0.455 366 K N 2.013 122.197 120.400 -0.359 0.000 2.486 366 K HA 0.043 4.361 4.320 -0.004 0.000 0.194 366 K C 0.921 177.438 176.600 -0.138 0.000 1.033 366 K CA 0.659 56.842 56.287 -0.173 0.000 1.004 366 K CB 0.225 32.653 32.500 -0.120 0.000 0.798 366 K HN 0.815 nan 8.250 nan 0.000 0.495 367 G N 2.211 110.908 108.800 -0.172 0.000 2.229 367 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.189 367 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.189 367 G C 0.101 174.948 174.900 -0.089 0.000 1.000 367 G CA 0.243 45.278 45.100 -0.109 0.000 0.663 367 G HN 0.423 nan 8.290 nan 0.000 0.493 368 D N -0.659 119.679 120.400 -0.104 0.000 2.582 368 D HA 0.435 5.072 4.640 -0.004 0.000 0.246 368 D C 1.513 177.785 176.300 -0.048 0.000 1.334 368 D CA 0.495 54.459 54.000 -0.059 0.000 0.805 368 D CB -0.250 40.526 40.800 -0.039 0.000 1.087 368 D HN 1.522 nan 8.370 nan 0.000 0.499 369 G N 0.471 109.212 108.800 -0.099 0.000 2.159 369 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.256 369 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.256 369 G C 0.428 175.356 174.900 0.046 0.000 0.977 369 G CA 0.597 45.690 45.100 -0.012 0.000 0.652 369 G HN 0.867 nan 8.290 nan 0.000 0.531 370 T N -1.940 112.566 114.554 -0.080 0.000 2.952 370 T HA 0.806 5.153 4.350 -0.004 0.000 0.286 370 T C -0.409 174.171 174.700 -0.200 0.000 1.024 370 T CA -0.890 61.229 62.100 0.031 0.000 1.029 370 T CB 2.359 71.243 68.868 0.028 0.000 1.094 370 T HN 0.405 nan 8.240 nan 0.000 0.515 371 F N -0.634 119.318 119.950 0.003 0.000 2.563 371 F HA 0.670 5.195 4.527 -0.003 0.000 0.316 371 F C 1.026 176.837 175.800 0.018 0.000 1.076 371 F CA -0.720 57.287 58.000 0.010 0.000 0.921 371 F CB 2.195 41.197 39.000 0.003 0.000 1.209 371 F HN 1.019 nan 8.300 nan 0.000 0.462 372 G N 0.981 109.880 108.800 0.166 0.000 2.508 372 G HA2 0.521 4.479 3.960 -0.004 0.000 0.278 372 G HA3 0.521 4.479 3.960 -0.004 0.000 0.278 372 G C -2.633 172.355 174.900 0.147 0.000 1.389 372 G CA -1.165 44.008 45.100 0.121 0.000 1.050 372 G HN 0.362 nan 8.290 nan 0.000 0.522 373 P HA 0.265 nan 4.420 nan 0.000 0.276 373 P C 0.038 177.420 177.300 0.138 0.000 1.252 373 P CA -0.395 62.764 63.100 0.099 0.000 0.802 373 P CB 1.238 32.983 31.700 0.075 0.000 1.035 374 I N 1.748 122.384 120.570 0.108 0.000 2.692 374 I HA 0.028 4.196 4.170 -0.004 0.000 0.284 374 I C 0.898 177.167 176.117 0.254 0.000 1.159 374 I CA 0.506 61.903 61.300 0.160 0.000 1.423 374 I CB 0.113 38.080 38.000 -0.055 0.000 1.380 374 I HN 0.298 nan 8.210 nan 0.000 0.580 375 M N 5.854 125.676 119.600 0.370 0.000 2.326 375 M HA 0.466 4.944 4.480 -0.004 0.000 0.306 375 M C -0.761 175.740 176.300 0.336 0.000 1.054 375 M CA -0.912 54.578 55.300 0.317 0.000 0.922 375 M CB 2.111 34.821 32.600 0.184 0.000 1.632 375 M HN 0.346 nan 8.290 nan 0.000 0.436 376 K N 2.815 123.277 120.400 0.102 0.000 2.322 376 K HA 0.332 4.650 4.320 -0.004 0.000 0.283 376 K C -0.223 176.209 176.600 -0.280 0.000 1.042 376 K CA -0.182 55.818 56.287 -0.480 0.000 0.958 376 K CB 0.967 33.076 32.500 -0.651 0.000 0.984 376 K HN 0.937 nan 8.250 nan 0.000 0.473 377 L N 4.209 125.226 121.223 -0.343 0.000 2.265 377 L HA 0.315 4.653 4.340 -0.004 0.000 0.195 377 L C 0.905 177.643 176.870 -0.220 0.000 1.083 377 L CA 0.284 55.002 54.840 -0.204 0.000 0.798 377 L CB 0.215 42.175 42.059 -0.166 0.000 0.989 377 L HN 0.648 nan 8.230 nan 0.000 0.472 378 I N -1.350 119.044 120.570 -0.293 0.000 2.842 378 I HA 0.124 4.292 4.170 -0.004 0.000 0.296 378 I C -1.665 174.302 176.117 -0.250 0.000 1.538 378 I CA -0.586 60.581 61.300 -0.221 0.000 0.994 378 I CB 2.452 40.364 38.000 -0.148 0.000 1.372 378 I HN -0.083 nan 8.210 nan 0.000 0.478 379 D N 5.589 125.880 120.400 -0.182 0.000 2.767 379 D HA 0.371 5.008 4.640 -0.004 0.000 0.241 379 D C -1.008 175.229 176.300 -0.104 0.000 1.187 379 D CA 0.357 54.268 54.000 -0.148 0.000 0.999 379 D CB 0.189 40.925 40.800 -0.107 0.000 1.042 379 D HN 0.360 nan 8.370 nan 0.000 0.510 380 D N -0.199 120.124 120.400 -0.129 0.000 2.710 380 D HA 0.218 4.856 4.640 -0.004 0.000 0.276 380 D C 0.104 176.248 176.300 -0.260 0.000 1.267 380 D CA -0.500 53.420 54.000 -0.134 0.000 0.772 380 D CB 1.121 41.853 40.800 -0.113 0.000 1.299 380 D HN 0.014 nan 8.370 nan 0.000 0.421 381 M N -0.810 118.448 119.600 -0.570 0.000 2.732 381 M HA -0.198 4.280 4.480 -0.004 0.000 0.207 381 M C -0.289 175.656 176.300 -0.592 0.000 0.513 381 M CA 1.070 55.592 55.300 -1.297 0.000 0.652 381 M CB -2.491 29.602 32.600 -0.846 0.000 2.410 381 M HN 0.512 nan 8.290 nan 0.000 0.660 382 T N -4.953 109.463 114.554 -0.230 0.000 2.887 382 T HA 0.654 5.002 4.350 -0.004 0.000 0.292 382 T C 0.808 175.606 174.700 0.163 0.000 1.087 382 T CA -0.665 61.465 62.100 0.050 0.000 1.009 382 T CB 2.046 70.933 68.868 0.031 0.000 1.203 382 T HN -0.089 nan 8.240 nan 0.000 0.518 383 V N 1.414 121.415 119.914 0.145 0.000 2.282 383 V HA -0.198 3.920 4.120 -0.004 0.000 0.249 383 V C 3.040 179.189 176.094 0.091 0.000 1.057 383 V CA 2.753 65.121 62.300 0.115 0.000 1.032 383 V CB -1.202 30.668 31.823 0.079 0.000 0.645 383 V HN 1.107 nan 8.190 nan 0.000 0.447 384 S N -1.055 114.686 115.700 0.068 0.000 2.522 384 S HA -0.042 4.426 4.470 -0.004 0.000 0.227 384 S C 1.452 176.087 174.600 0.059 0.000 0.986 384 S CA 0.562 58.788 58.200 0.045 0.000 0.929 384 S CB -0.158 63.055 63.200 0.022 0.000 0.769 384 S HN 0.528 nan 8.310 nan 0.000 0.529 385 K N 0.874 121.337 120.400 0.106 0.000 2.440 385 K HA 0.310 4.628 4.320 -0.004 0.000 0.206 385 K C 0.910 177.647 176.600 0.230 0.000 1.025 385 K CA 0.456 56.825 56.287 0.137 0.000 1.135 385 K CB 0.343 32.911 32.500 0.113 0.000 0.856 385 K HN 0.541 nan 8.250 nan 0.000 0.502 386 G N 1.052 109.956 108.800 0.174 0.000 2.131 386 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.201 386 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.201 386 G C -0.913 173.961 174.900 -0.044 0.000 1.000 386 G CA -0.598 44.527 45.100 0.042 0.000 0.680 386 G HN 0.188 nan 8.290 nan 0.000 0.514 387 W N 1.490 122.753 121.300 -0.061 0.000 2.336 387 W HA 0.619 5.277 4.660 -0.004 0.000 0.315 387 W C 0.675 177.154 176.519 -0.066 0.000 1.016 387 W CA -0.240 57.067 57.345 -0.064 0.000 1.318 387 W CB 1.158 30.585 29.460 -0.054 0.000 1.247 387 W HN 0.444 nan 8.180 nan 0.000 0.414 388 T N 0.695 115.276 114.554 0.045 0.000 2.829 388 T HA 0.264 4.612 4.350 -0.004 0.000 0.282 388 T C 0.801 175.504 174.700 0.005 0.000 0.990 388 T CA -0.812 61.286 62.100 -0.003 0.000 1.028 388 T CB 1.511 70.335 68.868 -0.074 0.000 0.951 388 T HN 0.527 nan 8.240 nan 0.000 0.460 389 L N 1.750 122.970 121.223 -0.004 0.000 2.079 389 L HA -0.145 4.193 4.340 -0.004 0.000 0.210 389 L C 2.333 179.206 176.870 0.005 0.000 1.081 389 L CA 1.610 56.451 54.840 0.002 0.000 0.752 389 L CB -0.269 41.772 42.059 -0.030 0.000 0.896 389 L HN 0.715 nan 8.230 nan 0.000 0.433 390 Q N 0.031 119.823 119.800 -0.014 0.000 2.369 390 Q HA -0.106 4.232 4.340 -0.004 0.000 0.206 390 Q C 1.403 177.411 176.000 0.014 0.000 0.963 390 Q CA 1.185 56.987 55.803 -0.002 0.000 0.894 390 Q CB 0.131 28.859 28.738 -0.017 0.000 0.965 390 Q HN 0.460 nan 8.270 nan 0.000 0.475 391 K N -0.298 120.079 120.400 -0.038 0.000 2.387 391 K HA 0.161 4.479 4.320 -0.004 0.000 0.203 391 K C -0.246 176.364 176.600 0.017 0.000 1.030 391 K CA 0.272 56.516 56.287 -0.072 0.000 1.099 391 K CB 1.141 33.371 32.500 -0.450 0.000 0.863 391 K HN 0.176 nan 8.250 nan 0.000 0.529 392 T N -2.957 111.627 114.554 0.050 0.000 2.864 392 T HA 0.557 4.905 4.350 -0.004 0.000 0.299 392 T C -0.739 174.043 174.700 0.136 0.000 1.166 392 T CA -0.806 61.358 62.100 0.106 0.000 1.007 392 T CB 2.020 70.972 68.868 0.140 0.000 1.219 392 T HN -0.226 nan 8.240 nan 0.000 0.506 393 V N 1.323 121.354 119.914 0.195 0.000 2.588 393 V HA 0.706 4.824 4.120 -0.004 0.000 0.304 393 V C -0.275 175.863 176.094 0.074 0.000 1.042 393 V CA -0.898 61.432 62.300 0.050 0.000 0.877 393 V CB 1.708 33.494 31.823 -0.062 0.000 0.996 393 V HN 0.903 nan 8.190 nan 0.000 0.425 394 R N 3.009 123.393 120.500 -0.194 0.000 2.628 394 R HA 0.743 5.080 4.340 -0.004 0.000 0.288 394 R C -1.907 174.208 176.300 -0.308 0.000 0.980 394 R CA -0.670 55.276 56.100 -0.256 0.000 0.891 394 R CB 2.430 32.370 30.300 -0.600 0.000 1.188 394 R HN 0.647 nan 8.270 nan 0.000 0.450 395 Y N -0.135 120.159 120.300 -0.010 0.000 2.553 395 Y HA 0.582 5.131 4.550 -0.002 0.000 0.347 395 Y C -0.178 175.581 175.900 -0.235 0.000 1.019 395 Y CA -1.065 56.907 58.100 -0.213 0.000 1.032 395 Y CB 2.174 40.592 38.460 -0.069 0.000 1.284 395 Y HN 0.668 nan 8.280 nan 0.000 0.466 396 A N 1.465 124.094 122.820 -0.318 0.000 2.309 396 A HA 0.900 5.218 4.320 -0.004 0.000 0.298 396 A C -0.671 176.874 177.584 -0.066 0.000 1.165 396 A CA 0.155 52.122 52.037 -0.117 0.000 0.821 396 A CB 0.112 19.023 19.000 -0.149 0.000 1.102 396 A HN 1.040 nan 8.150 nan 0.000 0.500 397 A N 2.393 125.204 122.820 -0.014 0.000 2.589 397 A HA 0.616 4.934 4.320 -0.004 0.000 0.296 397 A C -0.959 176.619 177.584 -0.010 0.000 1.062 397 A CA -0.885 51.130 52.037 -0.036 0.000 0.686 397 A CB 0.838 19.808 19.000 -0.050 0.000 1.282 397 A HN 0.793 nan 8.150 nan 0.000 0.404 398 N N 2.026 120.715 118.700 -0.019 0.000 2.555 398 N HA 0.354 5.092 4.740 -0.004 0.000 0.244 398 N C 0.921 176.404 175.510 -0.046 0.000 1.114 398 N CA -0.324 52.725 53.050 -0.002 0.000 0.963 398 N CB 0.483 38.974 38.487 0.006 0.000 1.276 398 N HN 0.608 nan 8.380 nan 0.000 0.510 399 L N 0.774 121.959 121.223 -0.063 0.000 2.131 399 L HA -0.074 4.264 4.340 -0.004 0.000 0.210 399 L C -0.209 176.310 176.870 -0.586 0.000 1.092 399 L CA 1.202 55.871 54.840 -0.284 0.000 0.759 399 L CB -0.259 41.644 42.059 -0.260 0.000 0.903 399 L HN 0.507 nan 8.230 nan 0.000 0.435 400 Y N -2.685 117.631 120.300 0.027 0.000 2.625 400 Y HA 0.433 4.980 4.550 -0.006 0.000 0.338 400 Y C 0.005 175.911 175.900 0.010 0.000 1.123 400 Y CA -1.502 56.604 58.100 0.010 0.000 1.046 400 Y CB 0.868 39.329 38.460 0.002 0.000 1.299 400 Y HN -0.324 nan 8.280 nan 0.000 0.464 401 L N 0.000 121.328 121.223 0.175 0.000 2.949 401 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 401 L CA 0.000 54.898 54.840 0.096 0.000 0.813 401 L CB 0.000 42.100 42.059 0.069 0.000 0.961 401 L HN 0.000 nan 8.230 nan 0.000 0.502