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 2ji7_1_B DATA FIRST_RESID 7 DATA SEQUENCE VELTDGFHVL IDALKMNDID TMYGVVGIPI TNLARMWQDD GQRFYSFRHE DATA SEQUENCE QHAGYAASIA GYIEGKPGVC LTVSAPGFLN GVTSLAHATT NCFPMILLSG DATA SEQUENCE SSEREIVDLQ QGDYEEMDQM NVARPHCKAS FRINSIKDIP IGIARAVRTA DATA SEQUENCE VSGRPGGVYV DLPAKLFGQT ISVEEANKLL FKPIDPAPAQ IPAEDAIARA DATA SEQUENCE ADLIKNAKRP VIMLGKGAAY AQCDDEIRAL VEETGIPFLP MGMAKGLLPD DATA SEQUENCE NHPQSAAATR AFALAQCDVC VLIGARLNWL MQHGKGKTWG DELKKYVQID DATA SEQUENCE IQANEMDSNQ PIAAPVVGDI KSAVSLLRKA LKGAPKADAE WTGALKAKVD DATA SEQUENCE GNKAKLAGKM TAETPSGMMN YSNSLGVVRD FMLANPDISL VNEGANALDN DATA SEQUENCE TRMIVDMLKP RKRLDSGTWG VMGIGMGYCV AAAAVTGKPV IAVEGDSAFG DATA SEQUENCE FSGMELETIC RYNLPVTVII MNNGGIYKGN EADPQPGVIS CTRLTRGRYD DATA SEQUENCE MMMEAFGGKG YVANTPAELK AALEEAVASG KPCLINAMID PDAGVESGRI DATA SEQUENCE KSLNVVSKV 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.095 176.094 0.001 0.000 1.182 7 V CA 0.000 62.301 62.300 0.002 0.000 1.235 7 V CB 0.000 31.825 31.823 0.003 0.000 1.184 8 E N 4.408 124.607 120.200 -0.001 0.000 2.384 8 E HA 0.499 4.850 4.350 0.002 0.000 0.266 8 E C -1.133 175.465 176.600 -0.003 0.000 1.012 8 E CA -0.219 56.178 56.400 -0.005 0.000 0.901 8 E CB 0.883 30.577 29.700 -0.010 0.000 0.967 8 E HN 0.575 nan 8.360 nan 0.000 0.435 9 L N 2.820 124.041 121.223 -0.003 0.000 2.330 9 L HA 0.472 4.813 4.340 0.002 0.000 0.271 9 L C 0.384 177.251 176.870 -0.005 0.000 1.013 9 L CA -0.628 54.215 54.840 0.005 0.000 0.816 9 L CB 2.031 44.099 42.059 0.016 0.000 1.287 9 L HN 0.538 nan 8.230 nan 0.000 0.435 10 T N -0.652 113.911 114.554 0.014 0.000 2.858 10 T HA 0.554 4.905 4.350 0.002 0.000 0.285 10 T C -1.640 173.121 174.700 0.103 0.000 1.052 10 T CA -0.498 61.616 62.100 0.023 0.000 1.009 10 T CB 1.785 70.661 68.868 0.013 0.000 1.241 10 T HN 0.796 nan 8.240 nan 0.000 0.542 11 D N -0.994 119.533 120.400 0.211 0.000 2.614 11 D HA 0.463 5.104 4.640 0.002 0.000 0.264 11 D C 1.389 177.817 176.300 0.213 0.000 1.092 11 D CA -0.157 53.975 54.000 0.220 0.000 1.071 11 D CB 0.355 41.329 40.800 0.290 0.000 1.443 11 D HN 0.659 nan 8.370 nan 0.000 0.528 12 G N -0.371 108.491 108.800 0.103 0.000 2.469 12 G HA2 -0.271 3.690 3.960 0.002 0.000 0.219 12 G HA3 -0.271 3.690 3.960 0.002 0.000 0.219 12 G C 1.167 176.151 174.900 0.141 0.000 1.150 12 G CA 0.659 45.777 45.100 0.030 0.000 0.763 12 G HN 0.381 nan 8.290 nan 0.000 0.561 13 F N 0.828 120.919 119.950 0.235 0.000 2.063 13 F HA -0.108 4.420 4.527 0.002 0.000 0.298 13 F C 2.683 178.496 175.800 0.022 0.000 1.109 13 F CA 1.962 60.024 58.000 0.104 0.000 1.212 13 F CB -0.872 38.063 39.000 -0.108 0.000 0.973 13 F HN 0.220 nan 8.300 nan 0.000 0.480 14 H N -1.434 117.827 119.070 0.319 0.000 2.395 14 H HA -0.051 4.506 4.556 0.002 0.000 0.299 14 H C 2.290 177.716 175.328 0.163 0.000 1.070 14 H CA 1.333 57.505 56.048 0.208 0.000 1.356 14 H CB -0.473 29.381 29.762 0.152 0.000 1.401 14 H HN 0.006 nan 8.280 nan 0.000 0.524 15 V N 0.696 120.764 119.914 0.256 0.000 2.343 15 V HA -0.223 3.898 4.120 0.002 0.000 0.247 15 V C 2.326 178.504 176.094 0.141 0.000 1.051 15 V CA 1.524 63.920 62.300 0.161 0.000 1.036 15 V CB -0.530 31.359 31.823 0.110 0.000 0.654 15 V HN 0.286 nan 8.190 nan 0.000 0.451 16 L N -0.074 121.240 121.223 0.152 0.000 2.046 16 L HA -0.107 4.234 4.340 0.002 0.000 0.208 16 L C 2.156 179.131 176.870 0.176 0.000 1.077 16 L CA 1.798 56.719 54.840 0.135 0.000 0.747 16 L CB -0.536 41.618 42.059 0.159 0.000 0.896 16 L HN 0.212 nan 8.230 nan 0.000 0.432 17 I N -0.284 120.432 120.570 0.244 0.000 2.163 17 I HA -0.315 3.856 4.170 0.002 0.000 0.243 17 I C 2.086 178.390 176.117 0.312 0.000 1.085 17 I CA 1.533 63.059 61.300 0.376 0.000 1.347 17 I CB -0.534 37.676 38.000 0.349 0.000 1.044 17 I HN 0.287 nan 8.210 nan 0.000 0.408 18 D N 0.936 121.461 120.400 0.208 0.000 2.117 18 D HA -0.160 4.481 4.640 0.002 0.000 0.197 18 D C 2.241 178.604 176.300 0.105 0.000 0.987 18 D CA 1.637 55.721 54.000 0.140 0.000 0.829 18 D CB -0.241 40.629 40.800 0.117 0.000 0.961 18 D HN 0.368 nan 8.370 nan 0.000 0.460 19 A N 0.556 123.429 122.820 0.089 0.000 1.902 19 A HA -0.111 4.210 4.320 0.002 0.000 0.217 19 A C 2.413 180.018 177.584 0.035 0.000 1.181 19 A CA 0.878 52.928 52.037 0.022 0.000 0.623 19 A CB -0.772 18.228 19.000 -0.000 0.000 0.818 19 A HN 0.196 nan 8.150 nan 0.000 0.443 20 L N -0.708 120.581 121.223 0.110 0.000 2.017 20 L HA -0.231 4.110 4.340 0.002 0.000 0.208 20 L C 2.608 179.598 176.870 0.199 0.000 1.073 20 L CA 1.921 56.850 54.840 0.149 0.000 0.745 20 L CB -0.443 41.721 42.059 0.175 0.000 0.894 20 L HN 0.338 nan 8.230 nan 0.000 0.432 21 K N -0.514 120.028 120.400 0.237 0.000 2.097 21 K HA -0.211 4.110 4.320 0.002 0.000 0.206 21 K C 2.112 178.753 176.600 0.068 0.000 1.049 21 K CA 1.550 57.924 56.287 0.144 0.000 0.933 21 K CB -0.181 32.366 32.500 0.078 0.000 0.717 21 K HN 0.207 nan 8.250 nan 0.000 0.442 22 M N 1.030 120.653 119.600 0.039 0.000 2.279 22 M HA -0.116 4.365 4.480 0.002 0.000 0.264 22 M C 0.692 176.975 176.300 -0.028 0.000 1.062 22 M CA 1.367 56.662 55.300 -0.009 0.000 1.099 22 M CB 0.229 32.801 32.600 -0.047 0.000 1.394 22 M HN 0.066 nan 8.290 nan 0.000 0.426 23 N N 0.829 119.519 118.700 -0.016 0.000 2.322 23 N HA -0.017 4.724 4.740 0.002 0.000 0.216 23 N C -0.723 174.806 175.510 0.032 0.000 1.144 23 N CA 0.308 53.350 53.050 -0.014 0.000 0.830 23 N CB 0.141 38.611 38.487 -0.028 0.000 1.034 23 N HN 0.304 nan 8.380 nan 0.000 0.484 24 D N 0.512 120.939 120.400 0.045 0.000 2.945 24 D HA -0.162 4.479 4.640 0.002 0.000 0.225 24 D C -0.234 176.123 176.300 0.095 0.000 1.158 24 D CA 0.734 54.768 54.000 0.056 0.000 0.805 24 D CB -1.020 39.802 40.800 0.037 0.000 1.098 24 D HN 0.303 nan 8.370 nan 0.000 0.426 25 I N 1.585 122.243 120.570 0.147 0.000 2.342 25 I HA 0.133 4.304 4.170 0.002 0.000 0.291 25 I C 1.346 177.659 176.117 0.326 0.000 1.010 25 I CA 0.004 61.441 61.300 0.227 0.000 1.308 25 I CB 1.266 39.407 38.000 0.235 0.000 1.400 25 I HN -0.090 nan 8.210 nan 0.000 0.488 26 D N 1.969 122.534 120.400 0.275 0.000 2.520 26 D HA 0.074 4.715 4.640 0.002 0.000 0.223 26 D C -0.039 176.440 176.300 0.297 0.000 1.186 26 D CA -0.024 54.087 54.000 0.185 0.000 0.821 26 D CB 0.571 41.385 40.800 0.022 0.000 1.072 26 D HN 0.319 nan 8.370 nan 0.000 0.518 27 T N 0.642 115.426 114.554 0.383 0.000 2.921 27 T HA 0.553 4.904 4.350 0.002 0.000 0.297 27 T C -0.528 174.214 174.700 0.070 0.000 1.013 27 T CA -0.590 61.644 62.100 0.224 0.000 0.990 27 T CB 1.983 70.871 68.868 0.033 0.000 1.023 27 T HN -0.033 nan 8.240 nan 0.000 0.447 28 M N 2.467 122.024 119.600 -0.071 0.000 2.530 28 M HA 0.536 5.017 4.480 0.002 0.000 0.307 28 M C -1.623 174.289 176.300 -0.647 0.000 1.161 28 M CA -0.899 54.201 55.300 -0.332 0.000 0.903 28 M CB 2.336 34.744 32.600 -0.320 0.000 1.711 28 M HN 0.601 nan 8.290 nan 0.000 0.451 29 Y N 0.251 120.441 120.300 -0.184 0.000 2.341 29 Y HA 0.794 5.345 4.550 0.002 0.000 0.338 29 Y C 0.502 176.253 175.900 -0.249 0.000 0.965 29 Y CA -0.520 57.496 58.100 -0.139 0.000 1.108 29 Y CB 1.899 40.330 38.460 -0.049 0.000 1.180 29 Y HN 0.821 nan 8.280 nan 0.000 0.458 30 G N 0.654 109.396 108.800 -0.096 0.000 2.561 30 G HA2 0.606 4.567 3.960 0.002 0.000 0.310 30 G HA3 0.606 4.567 3.960 0.002 0.000 0.310 30 G C -2.178 172.953 174.900 0.385 0.000 1.292 30 G CA -0.788 44.401 45.100 0.148 0.000 0.811 30 G HN 0.383 nan 8.290 nan 0.000 0.482 31 V N 0.611 120.750 119.914 0.374 0.000 2.686 31 V HA 0.627 4.748 4.120 0.002 0.000 0.306 31 V C 0.609 176.860 176.094 0.262 0.000 1.065 31 V CA -0.542 61.952 62.300 0.323 0.000 0.894 31 V CB 1.130 33.068 31.823 0.192 0.000 1.004 31 V HN 1.234 nan 8.190 nan 0.000 0.424 32 V N 1.797 121.834 119.914 0.205 0.000 3.556 32 V HA 1.113 5.234 4.120 0.002 0.000 0.292 32 V C 0.513 176.652 176.094 0.075 0.000 1.030 32 V CA 0.364 62.716 62.300 0.087 0.000 1.009 32 V CB 1.149 32.960 31.823 -0.021 0.000 1.242 32 V HN 1.929 nan 8.190 nan 0.000 0.431 33 G N -0.499 108.327 108.800 0.044 0.000 2.347 33 G HA2 0.122 4.084 3.960 0.002 0.000 0.477 33 G HA3 0.122 4.084 3.960 0.002 0.000 0.477 33 G C -0.966 173.977 174.900 0.072 0.000 1.349 33 G CA -0.618 44.522 45.100 0.066 0.000 1.000 33 G HN 1.048 nan 8.290 nan 0.000 0.605 34 I N 1.778 122.406 120.570 0.097 0.000 2.752 34 I HA 0.188 4.359 4.170 0.002 0.000 0.289 34 I C -1.170 175.053 176.117 0.177 0.000 1.197 34 I CA -0.852 60.502 61.300 0.090 0.000 1.432 34 I CB 1.152 39.149 38.000 -0.006 0.000 1.359 34 I HN 0.330 nan 8.210 nan 0.000 0.571 35 P HA 0.168 nan 4.420 nan 0.000 0.276 35 P C 0.283 177.590 177.300 0.011 0.000 1.585 35 P CA 0.008 63.169 63.100 0.101 0.000 1.162 35 P CB -0.014 31.796 31.700 0.183 0.000 1.556 36 I N -5.526 115.031 120.570 -0.022 0.000 4.154 36 I HA 0.266 4.437 4.170 0.002 0.000 0.334 36 I C 1.356 177.383 176.117 -0.150 0.000 1.371 36 I CA 0.041 61.254 61.300 -0.145 0.000 1.110 36 I CB -1.382 36.583 38.000 -0.058 0.000 1.085 36 I HN -0.376 nan 8.210 nan 0.000 0.398 37 T N 1.509 115.996 114.554 -0.111 0.000 2.699 37 T HA -0.140 4.211 4.350 0.002 0.000 0.268 37 T C 1.651 176.216 174.700 -0.226 0.000 1.036 37 T CA 2.171 64.180 62.100 -0.150 0.000 1.147 37 T CB -0.433 68.376 68.868 -0.097 0.000 0.862 37 T HN 0.443 nan 8.240 nan 0.000 0.446 38 N N 0.926 119.475 118.700 -0.252 0.000 2.409 38 N HA 0.041 4.782 4.740 0.002 0.000 0.179 38 N C 1.712 176.915 175.510 -0.513 0.000 1.032 38 N CA 0.307 53.104 53.050 -0.421 0.000 0.898 38 N CB -0.303 37.843 38.487 -0.569 0.000 0.971 38 N HN 0.246 nan 8.380 nan 0.000 0.441 39 L N 1.438 122.470 121.223 -0.319 0.000 2.005 39 L HA -0.011 4.330 4.340 0.002 0.000 0.207 39 L C 2.177 178.949 176.870 -0.163 0.000 1.072 39 L CA 1.543 56.290 54.840 -0.156 0.000 0.744 39 L CB -0.981 40.996 42.059 -0.137 0.000 0.895 39 L HN 0.083 nan 8.230 nan 0.000 0.433 40 A N -0.363 122.277 122.820 -0.300 0.000 1.883 40 A HA -0.246 4.075 4.320 0.002 0.000 0.217 40 A C 2.430 179.840 177.584 -0.290 0.000 1.186 40 A CA 1.977 53.703 52.037 -0.519 0.000 0.624 40 A CB -0.601 17.716 19.000 -1.137 0.000 0.822 40 A HN 0.518 nan 8.150 nan 0.000 0.444 41 R N -1.202 119.140 120.500 -0.263 0.000 2.080 41 R HA -0.103 4.238 4.340 0.002 0.000 0.236 41 R C 2.295 178.528 176.300 -0.112 0.000 1.137 41 R CA 1.982 57.976 56.100 -0.176 0.000 0.943 41 R CB -0.391 29.794 30.300 -0.192 0.000 0.846 41 R HN 0.563 nan 8.270 nan 0.000 0.431 42 M N -0.756 118.756 119.600 -0.147 0.000 2.229 42 M HA -0.180 4.301 4.480 0.002 0.000 0.264 42 M C 2.054 178.367 176.300 0.023 0.000 1.063 42 M CA 1.219 56.451 55.300 -0.114 0.000 1.114 42 M CB -0.273 32.169 32.600 -0.263 0.000 1.387 42 M HN 0.389 nan 8.290 nan 0.000 0.420 43 W N 1.764 122.990 121.300 -0.122 0.000 2.333 43 W HA -0.259 4.402 4.660 0.002 0.000 0.316 43 W C 1.914 178.413 176.519 -0.034 0.000 1.215 43 W CA 1.764 59.082 57.345 -0.046 0.000 1.278 43 W CB -0.344 29.116 29.460 -0.001 0.000 1.154 43 W HN 0.300 nan 8.180 nan 0.000 0.486 44 Q N -0.081 119.763 119.800 0.073 0.000 2.084 44 Q HA -0.218 4.123 4.340 0.002 0.000 0.202 44 Q C 1.685 177.637 176.000 -0.081 0.000 0.978 44 Q CA 1.797 57.578 55.803 -0.036 0.000 0.844 44 Q CB -0.482 28.264 28.738 0.012 0.000 0.898 44 Q HN 0.201 nan 8.270 nan 0.000 0.426 45 D N 0.757 121.121 120.400 -0.060 0.000 2.182 45 D HA -0.162 4.479 4.640 0.002 0.000 0.201 45 D C 1.231 177.491 176.300 -0.067 0.000 0.986 45 D CA 1.238 55.204 54.000 -0.056 0.000 0.847 45 D CB -0.246 40.527 40.800 -0.044 0.000 0.942 45 D HN 0.250 nan 8.370 nan 0.000 0.467 46 D N -1.068 119.275 120.400 -0.094 0.000 2.312 46 D HA 0.024 4.665 4.640 0.002 0.000 0.211 46 D C 1.266 177.460 176.300 -0.177 0.000 0.964 46 D CA 1.249 55.178 54.000 -0.117 0.000 0.877 46 D CB 0.105 40.828 40.800 -0.129 0.000 0.924 46 D HN 0.239 nan 8.370 nan 0.000 0.515 47 G N -0.397 108.277 108.800 -0.209 0.000 2.154 47 G HA2 -0.196 3.765 3.960 0.002 0.000 0.186 47 G HA3 -0.196 3.765 3.960 0.002 0.000 0.186 47 G C 0.030 174.752 174.900 -0.297 0.000 1.000 47 G CA -0.146 44.834 45.100 -0.201 0.000 0.664 47 G HN 0.247 nan 8.290 nan 0.000 0.513 48 Q N -0.012 119.480 119.800 -0.513 0.000 2.199 48 Q HA 0.577 4.918 4.340 0.002 0.000 0.232 48 Q C 0.546 176.298 176.000 -0.412 0.000 0.969 48 Q CA -0.431 54.938 55.803 -0.723 0.000 0.925 48 Q CB 0.818 28.423 28.738 -1.888 0.000 1.198 48 Q HN 0.478 nan 8.270 nan 0.000 0.494 49 R N 0.565 120.958 120.500 -0.178 0.000 2.254 49 R HA 0.437 4.778 4.340 0.002 0.000 0.318 49 R C -0.798 175.599 176.300 0.160 0.000 1.031 49 R CA -0.286 55.760 56.100 -0.089 0.000 0.905 49 R CB 0.612 30.812 30.300 -0.167 0.000 1.050 49 R HN 0.394 nan 8.270 nan 0.000 0.456 50 F N 3.308 123.197 119.950 -0.101 0.000 2.460 50 F HA 0.316 4.844 4.527 0.002 0.000 0.341 50 F C -1.150 174.495 175.800 -0.258 0.000 1.130 50 F CA -0.869 57.115 58.000 -0.027 0.000 0.962 50 F CB 0.929 40.016 39.000 0.145 0.000 1.171 50 F HN 0.402 nan 8.300 nan 0.000 0.436 51 Y N 3.723 123.748 120.300 -0.459 0.000 2.404 51 Y HA 0.337 4.889 4.550 0.002 0.000 0.344 51 Y C 0.516 176.367 175.900 -0.082 0.000 0.970 51 Y CA -0.366 57.500 58.100 -0.390 0.000 1.180 51 Y CB 1.177 39.431 38.460 -0.344 0.000 1.138 51 Y HN 0.392 nan 8.280 nan 0.000 0.510 52 S N 4.603 120.549 115.700 0.410 0.000 2.465 52 S HA 0.436 4.907 4.470 0.002 0.000 0.279 52 S C -0.494 174.312 174.600 0.343 0.000 1.201 52 S CA -0.509 57.992 58.200 0.503 0.000 1.053 52 S CB 0.029 63.528 63.200 0.498 0.000 0.953 52 S HN 0.370 nan 8.310 nan 0.000 0.488 53 F N 1.768 121.882 119.950 0.274 0.000 2.461 53 F HA 0.522 5.050 4.527 0.002 0.000 0.337 53 F C 1.744 177.653 175.800 0.183 0.000 1.079 53 F CA -0.963 57.176 58.000 0.231 0.000 1.032 53 F CB 0.641 39.770 39.000 0.215 0.000 1.327 53 F HN 0.316 nan 8.300 nan 0.000 0.491 54 R N -0.322 120.397 120.500 0.365 0.000 2.312 54 R HA 0.107 4.448 4.340 0.002 0.000 0.205 54 R C -0.398 176.077 176.300 0.292 0.000 0.904 54 R CA 0.409 56.656 56.100 0.243 0.000 1.052 54 R CB -0.434 29.952 30.300 0.143 0.000 1.014 54 R HN 0.489 nan 8.270 nan 0.000 0.503 55 H N -0.286 118.920 119.070 0.227 0.000 3.086 55 H HA 0.137 4.694 4.556 0.002 0.000 0.353 55 H C -0.199 175.127 175.328 -0.003 0.000 1.134 55 H CA -0.199 55.906 56.048 0.095 0.000 1.248 55 H CB 1.693 31.505 29.762 0.085 0.000 1.878 55 H HN -0.220 nan 8.280 nan 0.000 0.527 56 E N 2.245 122.387 120.200 -0.097 0.000 2.153 56 E HA -0.181 4.170 4.350 0.002 0.000 0.194 56 E C 1.902 178.390 176.600 -0.185 0.000 0.988 56 E CA 1.302 57.640 56.400 -0.104 0.000 0.811 56 E CB 0.198 29.816 29.700 -0.137 0.000 0.746 56 E HN 0.614 nan 8.360 nan 0.000 0.466 57 Q N -0.049 119.675 119.800 -0.127 0.000 2.135 57 Q HA -0.240 4.101 4.340 0.002 0.000 0.204 57 Q C 1.507 177.075 176.000 -0.720 0.000 0.981 57 Q CA 1.479 56.964 55.803 -0.529 0.000 0.856 57 Q CB 0.014 28.366 28.738 -0.643 0.000 0.902 57 Q HN 0.486 nan 8.270 nan 0.000 0.425 58 H N -0.817 118.138 119.070 -0.191 0.000 2.436 58 H HA 0.094 4.651 4.556 0.002 0.000 0.294 58 H C 1.968 176.916 175.328 -0.633 0.000 1.048 58 H CA 1.031 56.978 56.048 -0.167 0.000 1.353 58 H CB -0.304 29.512 29.762 0.088 0.000 1.414 58 H HN 0.423 nan 8.280 nan 0.000 0.536 59 A N 1.119 123.388 122.820 -0.918 0.000 1.940 59 A HA -0.115 4.206 4.320 0.002 0.000 0.219 59 A C 2.799 180.048 177.584 -0.558 0.000 1.176 59 A CA 1.693 52.972 52.037 -1.263 0.000 0.631 59 A CB -1.138 17.493 19.000 -0.615 0.000 0.814 59 A HN 0.463 nan 8.150 nan 0.000 0.446 60 G N -1.725 106.842 108.800 -0.387 0.000 2.402 60 G HA2 -0.158 3.804 3.960 0.002 0.000 0.216 60 G HA3 -0.158 3.804 3.960 0.002 0.000 0.216 60 G C 1.434 176.262 174.900 -0.120 0.000 1.162 60 G CA 1.107 46.057 45.100 -0.250 0.000 0.777 60 G HN 0.489 nan 8.290 nan 0.000 0.539 61 Y N 1.459 121.715 120.300 -0.073 0.000 2.224 61 Y HA 0.057 4.608 4.550 0.002 0.000 0.289 61 Y C 3.124 179.084 175.900 0.100 0.000 1.146 61 Y CA 0.159 58.309 58.100 0.083 0.000 1.182 61 Y CB -0.939 37.529 38.460 0.013 0.000 0.983 61 Y HN 0.264 nan 8.280 nan 0.000 0.524 62 A N 0.308 123.117 122.820 -0.018 0.000 1.873 62 A HA -0.216 4.105 4.320 0.002 0.000 0.218 62 A C 2.558 179.833 177.584 -0.516 0.000 1.193 62 A CA 2.453 54.277 52.037 -0.356 0.000 0.629 62 A CB -1.354 17.215 19.000 -0.719 0.000 0.826 62 A HN 0.401 nan 8.150 nan 0.000 0.447 63 A N 0.217 122.792 122.820 -0.408 0.000 1.908 63 A HA -0.153 4.168 4.320 0.002 0.000 0.218 63 A C 2.552 180.147 177.584 0.019 0.000 1.181 63 A CA 2.770 54.742 52.037 -0.107 0.000 0.627 63 A CB -1.163 17.878 19.000 0.069 0.000 0.818 63 A HN 1.156 nan 8.150 nan 0.000 0.445 64 S N -0.543 115.227 115.700 0.117 0.000 2.370 64 S HA -0.155 4.316 4.470 0.002 0.000 0.226 64 S C 1.788 176.423 174.600 0.057 0.000 1.033 64 S CA 1.620 59.969 58.200 0.249 0.000 1.011 64 S CB -0.466 63.060 63.200 0.543 0.000 0.852 64 S HN 0.378 nan 8.310 nan 0.000 0.457 65 I N 1.950 122.445 120.570 -0.125 0.000 2.852 65 I HA 0.299 4.470 4.170 0.002 0.000 0.264 65 I C 2.507 178.481 176.117 -0.238 0.000 1.179 65 I CA 0.369 61.404 61.300 -0.441 0.000 1.480 65 I CB -0.697 36.725 38.000 -0.963 0.000 1.111 65 I HN 0.339 nan 8.210 nan 0.000 0.441 66 A N 0.263 122.997 122.820 -0.143 0.000 1.908 66 A HA -0.132 4.189 4.320 0.002 0.000 0.218 66 A C 2.425 180.016 177.584 0.012 0.000 1.181 66 A CA 1.790 53.812 52.037 -0.025 0.000 0.627 66 A CB -1.641 17.415 19.000 0.094 0.000 0.818 66 A HN 0.454 nan 8.150 nan 0.000 0.445 67 G N -1.590 107.229 108.800 0.032 0.000 2.446 67 G HA2 -0.294 3.667 3.960 0.002 0.000 0.217 67 G HA3 -0.294 3.667 3.960 0.002 0.000 0.217 67 G C 1.561 176.528 174.900 0.113 0.000 1.168 67 G CA 1.328 46.483 45.100 0.091 0.000 0.771 67 G HN 0.614 nan 8.290 nan 0.000 0.551 68 Y N 1.322 121.489 120.300 -0.221 0.000 2.128 68 Y HA -0.103 4.448 4.550 0.002 0.000 0.284 68 Y C 2.564 178.416 175.900 -0.080 0.000 1.154 68 Y CA 1.631 59.576 58.100 -0.259 0.000 1.149 68 Y CB -0.245 37.585 38.460 -1.050 0.000 0.976 68 Y HN 0.193 nan 8.280 nan 0.000 0.505 69 I N 0.100 120.540 120.570 -0.216 0.000 2.252 69 I HA -0.239 3.932 4.170 0.002 0.000 0.245 69 I C 2.069 178.047 176.117 -0.231 0.000 1.102 69 I CA 1.814 62.956 61.300 -0.264 0.000 1.385 69 I CB -0.317 37.619 38.000 -0.107 0.000 1.064 69 I HN 0.290 nan 8.210 nan 0.000 0.414 70 E N 0.138 120.260 120.200 -0.130 0.000 2.340 70 E HA 0.085 4.436 4.350 0.002 0.000 0.194 70 E C 1.423 177.946 176.600 -0.128 0.000 0.996 70 E CA 0.571 56.912 56.400 -0.099 0.000 0.869 70 E CB 0.366 30.056 29.700 -0.018 0.000 0.835 70 E HN 0.527 nan 8.360 nan 0.000 0.493 71 G N 2.848 111.574 108.800 -0.123 0.000 2.160 71 G HA2 -0.327 3.634 3.960 0.002 0.000 0.251 71 G HA3 -0.327 3.634 3.960 0.002 0.000 0.251 71 G C 0.057 174.980 174.900 0.038 0.000 1.008 71 G CA 1.162 46.188 45.100 -0.123 0.000 0.724 71 G HN 0.340 nan 8.290 nan 0.000 0.514 72 K N -1.016 119.426 120.400 0.070 0.000 2.477 72 K HA 0.736 5.057 4.320 0.002 0.000 0.255 72 K C -3.324 173.345 176.600 0.114 0.000 0.952 72 K CA -2.574 53.766 56.287 0.088 0.000 0.826 72 K CB 2.694 35.230 32.500 0.060 0.000 1.331 72 K HN -0.066 nan 8.250 nan 0.000 0.437 73 P HA 0.064 nan 4.420 nan 0.000 0.266 73 P C -0.058 177.324 177.300 0.137 0.000 1.215 73 P CA 0.066 63.243 63.100 0.128 0.000 0.763 73 P CB 0.723 32.492 31.700 0.115 0.000 0.806 74 G N 2.748 111.639 108.800 0.151 0.000 2.432 74 G HA2 0.333 4.294 3.960 0.002 0.000 0.239 74 G HA3 0.333 4.294 3.960 0.002 0.000 0.239 74 G C -0.589 174.422 174.900 0.185 0.000 1.291 74 G CA -0.179 45.039 45.100 0.198 0.000 0.863 74 G HN 0.369 nan 8.290 nan 0.000 0.560 75 V N 2.146 122.187 119.914 0.211 0.000 2.409 75 V HA 0.379 4.500 4.120 0.002 0.000 0.291 75 V C -0.006 176.177 176.094 0.149 0.000 1.020 75 V CA -0.953 61.425 62.300 0.129 0.000 0.848 75 V CB 1.293 33.138 31.823 0.037 0.000 0.990 75 V HN 0.938 nan 8.190 nan 0.000 0.430 76 C N 7.136 126.506 119.300 0.117 0.000 2.351 76 C HA 0.832 5.293 4.460 0.002 0.000 0.326 76 C C -0.621 174.427 174.990 0.096 0.000 1.272 76 C CA -0.588 58.487 59.018 0.095 0.000 1.650 76 C CB 0.655 28.429 27.740 0.057 0.000 2.257 76 C HN 0.845 nan 8.230 nan 0.000 0.505 77 L N 6.736 128.026 121.223 0.111 0.000 2.325 77 L HA 0.802 5.143 4.340 0.002 0.000 0.281 77 L C 0.290 177.281 176.870 0.201 0.000 1.004 77 L CA 0.538 55.482 54.840 0.174 0.000 0.823 77 L CB 1.807 44.016 42.059 0.249 0.000 1.236 77 L HN 0.973 nan 8.230 nan 0.000 0.415 78 T N 1.965 116.634 114.554 0.193 0.000 2.887 78 T HA 0.740 5.091 4.350 0.002 0.000 0.292 78 T C 0.200 175.013 174.700 0.189 0.000 1.087 78 T CA -0.169 62.037 62.100 0.177 0.000 1.009 78 T CB 1.169 70.125 68.868 0.147 0.000 1.203 78 T HN 0.708 nan 8.240 nan 0.000 0.518 79 V N 0.432 120.443 119.914 0.162 0.000 3.698 79 V HA 0.636 4.757 4.120 0.002 0.000 0.280 79 V C 0.941 177.148 176.094 0.189 0.000 0.995 79 V CA -0.188 62.213 62.300 0.168 0.000 1.000 79 V CB -0.177 31.733 31.823 0.146 0.000 1.248 79 V HN 1.271 nan 8.190 nan 0.000 0.429 80 S N 0.267 116.069 115.700 0.170 0.000 2.625 80 S HA 0.513 4.984 4.470 0.002 0.000 0.258 80 S C 1.598 176.265 174.600 0.112 0.000 1.256 80 S CA 0.041 58.321 58.200 0.133 0.000 0.983 80 S CB -0.206 63.064 63.200 0.117 0.000 1.032 80 S HN 2.084 nan 8.310 nan 0.000 0.572 81 A N 2.322 125.183 122.820 0.069 0.000 2.028 81 A HA -0.276 4.045 4.320 0.002 0.000 0.296 81 A C 0.197 177.848 177.584 0.112 0.000 3.464 81 A CA 2.734 54.826 52.037 0.092 0.000 1.008 81 A CB -2.965 16.034 19.000 -0.002 0.000 0.658 81 A HN 0.803 nan 8.150 nan 0.000 0.482 82 P HA -0.094 nan 4.420 nan 0.000 0.216 82 P C 1.727 179.006 177.300 -0.035 0.000 1.153 82 P CA 2.120 65.207 63.100 -0.022 0.000 0.848 82 P CB -0.715 30.951 31.700 -0.056 0.000 0.787 83 G N -0.285 108.515 108.800 -0.001 0.000 2.421 83 G HA2 -0.278 3.683 3.960 0.002 0.000 0.216 83 G HA3 -0.278 3.683 3.960 0.002 0.000 0.216 83 G C 1.434 176.342 174.900 0.013 0.000 1.171 83 G CA 0.534 45.629 45.100 -0.009 0.000 0.775 83 G HN 0.231 nan 8.290 nan 0.000 0.543 84 F N 1.246 121.174 119.950 -0.038 0.000 2.126 84 F HA 0.003 4.531 4.527 0.002 0.000 0.299 84 F C 2.327 178.062 175.800 -0.108 0.000 1.096 84 F CA 1.206 59.176 58.000 -0.050 0.000 1.255 84 F CB -0.311 38.665 39.000 -0.041 0.000 0.997 84 F HN 0.053 nan 8.300 nan 0.000 0.479 85 L N 0.383 121.395 121.223 -0.351 0.000 2.042 85 L HA -0.280 4.061 4.340 0.002 0.000 0.210 85 L C 2.316 178.948 176.870 -0.397 0.000 1.076 85 L CA 1.482 56.048 54.840 -0.456 0.000 0.749 85 L CB -0.835 41.130 42.059 -0.158 0.000 0.893 85 L HN 0.224 nan 8.230 nan 0.000 0.432 86 N N 0.290 118.831 118.700 -0.265 0.000 2.069 86 N HA -0.147 4.594 4.740 0.002 0.000 0.191 86 N C 1.783 177.123 175.510 -0.283 0.000 1.031 86 N CA 1.611 54.535 53.050 -0.210 0.000 0.852 86 N CB -0.710 37.646 38.487 -0.219 0.000 1.018 86 N HN 0.353 nan 8.380 nan 0.000 0.423 87 G N 0.421 109.043 108.800 -0.297 0.000 2.422 87 G HA2 -0.171 3.790 3.960 0.002 0.000 0.218 87 G HA3 -0.171 3.790 3.960 0.002 0.000 0.218 87 G C 1.615 176.312 174.900 -0.337 0.000 1.146 87 G CA 0.539 45.474 45.100 -0.274 0.000 0.769 87 G HN 0.270 nan 8.290 nan 0.000 0.547 88 V N 1.700 121.290 119.914 -0.541 0.000 2.809 88 V HA -0.118 4.004 4.120 0.002 0.000 0.256 88 V C 3.281 179.136 176.094 -0.399 0.000 1.080 88 V CA 2.634 64.609 62.300 -0.541 0.000 1.102 88 V CB -0.510 30.758 31.823 -0.925 0.000 0.705 88 V HN 0.646 nan 8.190 nan 0.000 0.475 89 T N -2.769 111.559 114.554 -0.377 0.000 2.788 89 T HA -0.168 4.183 4.350 0.002 0.000 0.268 89 T C 1.931 176.562 174.700 -0.116 0.000 1.044 89 T CA 1.920 63.867 62.100 -0.254 0.000 1.139 89 T CB -0.521 68.211 68.868 -0.228 0.000 0.867 89 T HN 0.479 nan 8.240 nan 0.000 0.454 90 S N 1.538 117.087 115.700 -0.252 0.000 2.387 90 S HA 0.109 4.580 4.470 0.002 0.000 0.226 90 S C 1.833 176.481 174.600 0.081 0.000 1.026 90 S CA 0.780 58.868 58.200 -0.187 0.000 0.972 90 S CB -0.591 62.322 63.200 -0.479 0.000 0.814 90 S HN 0.331 nan 8.310 nan 0.000 0.477 91 L N 2.137 123.355 121.223 -0.008 0.000 2.042 91 L HA -0.076 4.265 4.340 0.002 0.000 0.210 91 L C 2.428 179.336 176.870 0.065 0.000 1.076 91 L CA 1.775 56.642 54.840 0.045 0.000 0.749 91 L CB -0.947 41.127 42.059 0.024 0.000 0.893 91 L HN 0.276 nan 8.230 nan 0.000 0.432 92 A N -1.275 121.593 122.820 0.080 0.000 1.908 92 A HA -0.334 3.987 4.320 0.002 0.000 0.218 92 A C 2.259 179.837 177.584 -0.009 0.000 1.181 92 A CA 1.959 54.091 52.037 0.158 0.000 0.627 92 A CB -1.094 18.090 19.000 0.307 0.000 0.818 92 A HN 0.759 nan 8.150 nan 0.000 0.445 93 H N -0.151 118.960 119.070 0.068 0.000 2.353 93 H HA 0.056 4.613 4.556 0.002 0.000 0.300 93 H C 2.103 177.317 175.328 -0.190 0.000 1.090 93 H CA 2.038 58.061 56.048 -0.042 0.000 1.327 93 H CB -0.325 29.635 29.762 0.330 0.000 1.383 93 H HN 0.367 nan 8.280 nan 0.000 0.508 94 A N -0.172 122.557 122.820 -0.152 0.000 1.883 94 A HA -0.221 4.100 4.320 0.002 0.000 0.217 94 A C 2.520 179.911 177.584 -0.322 0.000 1.186 94 A CA 2.355 54.279 52.037 -0.187 0.000 0.624 94 A CB -1.247 17.807 19.000 0.089 0.000 0.822 94 A HN 0.609 nan 8.150 nan 0.000 0.444 95 T N -0.320 114.094 114.554 -0.232 0.000 2.746 95 T HA -0.118 4.233 4.350 0.002 0.000 0.267 95 T C 1.989 176.463 174.700 -0.377 0.000 1.039 95 T CA 1.896 63.859 62.100 -0.228 0.000 1.142 95 T CB -0.624 68.171 68.868 -0.123 0.000 0.866 95 T HN 0.557 nan 8.240 nan 0.000 0.444 96 T N 2.320 116.530 114.554 -0.574 0.000 2.759 96 T HA -0.079 4.272 4.350 0.002 0.000 0.269 96 T C 1.729 176.033 174.700 -0.659 0.000 1.042 96 T CA 0.907 62.564 62.100 -0.738 0.000 1.140 96 T CB -0.211 67.811 68.868 -1.409 0.000 0.864 96 T HN 0.383 nan 8.240 nan 0.000 0.455 97 N N -0.131 118.072 118.700 -0.828 0.000 2.280 97 N HA 0.073 4.814 4.740 0.002 0.000 0.192 97 N C 0.113 175.113 175.510 -0.850 0.000 1.109 97 N CA 0.210 52.649 53.050 -1.019 0.000 0.855 97 N CB 0.030 37.411 38.487 -1.843 0.000 0.974 97 N HN 0.329 nan 8.380 nan 0.000 0.482 98 C N 1.159 120.140 119.300 -0.531 0.000 4.454 98 C HA -0.181 4.280 4.460 0.002 0.000 0.298 98 C C -0.367 174.545 174.990 -0.130 0.000 1.384 98 C CA -0.425 58.420 59.018 -0.288 0.000 2.002 98 C CB -3.197 24.409 27.740 -0.224 0.000 1.249 98 C HN 0.154 nan 8.230 nan 0.000 0.783 99 F N 2.119 121.936 119.950 -0.221 0.000 2.410 99 F HA 0.507 5.035 4.527 0.002 0.000 0.349 99 F C -1.282 174.471 175.800 -0.079 0.000 1.117 99 F CA -3.447 54.464 58.000 -0.147 0.000 1.104 99 F CB 0.461 39.417 39.000 -0.074 0.000 1.122 99 F HN -0.008 nan 8.300 nan 0.000 0.483 100 P HA 0.247 nan 4.420 nan 0.000 0.276 100 P C -0.680 176.710 177.300 0.149 0.000 1.243 100 P CA -0.134 63.045 63.100 0.132 0.000 0.768 100 P CB 1.423 33.220 31.700 0.162 0.000 0.856 101 M N 4.224 123.904 119.600 0.133 0.000 2.413 101 M HA 0.455 4.936 4.480 0.002 0.000 0.287 101 M C -1.999 174.380 176.300 0.133 0.000 1.186 101 M CA -0.817 54.566 55.300 0.138 0.000 0.927 101 M CB 2.082 34.770 32.600 0.146 0.000 1.715 101 M HN 0.116 nan 8.290 nan 0.000 0.478 102 I N 4.821 125.470 120.570 0.132 0.000 2.382 102 I HA 0.327 4.498 4.170 0.002 0.000 0.286 102 I C -1.153 175.052 176.117 0.147 0.000 1.002 102 I CA -0.916 60.465 61.300 0.136 0.000 1.135 102 I CB 1.839 39.904 38.000 0.108 0.000 1.288 102 I HN 0.552 nan 8.210 nan 0.000 0.448 103 L N 8.379 129.724 121.223 0.202 0.000 2.278 103 L HA 0.444 4.785 4.340 0.002 0.000 0.287 103 L C -0.824 176.208 176.870 0.270 0.000 1.072 103 L CA 0.134 55.128 54.840 0.258 0.000 0.819 103 L CB 0.484 42.747 42.059 0.340 0.000 1.176 103 L HN 0.439 nan 8.230 nan 0.000 0.435 104 L N 5.126 126.463 121.223 0.190 0.000 2.282 104 L HA 0.555 4.896 4.340 0.002 0.000 0.288 104 L C -0.099 176.914 176.870 0.239 0.000 1.033 104 L CA -0.237 54.684 54.840 0.134 0.000 0.807 104 L CB 1.302 43.410 42.059 0.080 0.000 1.209 104 L HN 0.647 nan 8.230 nan 0.000 0.423 105 S N 1.100 116.964 115.700 0.272 0.000 2.538 105 S HA 0.562 5.033 4.470 0.002 0.000 0.288 105 S C 0.157 174.899 174.600 0.237 0.000 1.108 105 S CA -0.714 57.688 58.200 0.337 0.000 0.971 105 S CB 1.994 65.534 63.200 0.567 0.000 1.041 105 S HN 0.755 nan 8.310 nan 0.000 0.483 106 G N 1.763 110.711 108.800 0.247 0.000 2.491 106 G HA2 0.461 4.422 3.960 0.002 0.000 0.242 106 G HA3 0.461 4.422 3.960 0.002 0.000 0.242 106 G C 0.012 175.014 174.900 0.170 0.000 1.266 106 G CA -0.141 45.109 45.100 0.250 0.000 0.844 106 G HN 0.831 nan 8.290 nan 0.000 0.571 107 S N 0.275 116.047 115.700 0.120 0.000 2.697 107 S HA 0.797 5.268 4.470 0.002 0.000 0.289 107 S C 0.168 174.817 174.600 0.081 0.000 1.149 107 S CA -0.606 57.636 58.200 0.071 0.000 0.850 107 S CB 1.850 65.056 63.200 0.009 0.000 1.151 107 S HN 0.604 nan 8.310 nan 0.000 0.491 108 S N 0.322 116.065 115.700 0.072 0.000 2.414 108 S HA 0.373 4.844 4.470 0.002 0.000 0.267 108 S C -0.344 174.283 174.600 0.044 0.000 1.165 108 S CA -0.879 57.375 58.200 0.090 0.000 1.028 108 S CB -0.258 63.016 63.200 0.123 0.000 1.154 108 S HN 0.799 nan 8.310 nan 0.000 0.472 109 E N 1.086 121.312 120.200 0.043 0.000 2.223 109 E HA 0.201 4.552 4.350 0.002 0.000 0.282 109 E C 0.567 177.173 176.600 0.010 0.000 1.046 109 E CA -0.289 56.123 56.400 0.020 0.000 0.857 109 E CB 0.811 30.524 29.700 0.022 0.000 1.055 109 E HN 0.349 nan 8.360 nan 0.000 0.409 110 R N 3.270 123.768 120.500 -0.003 0.000 2.096 110 R HA -0.244 4.097 4.340 0.002 0.000 0.240 110 R C 1.272 177.571 176.300 -0.002 0.000 1.139 110 R CA 2.021 58.117 56.100 -0.007 0.000 0.952 110 R CB -0.024 30.267 30.300 -0.015 0.000 0.854 110 R HN 0.510 nan 8.270 nan 0.000 0.436 111 E N -0.145 120.055 120.200 0.000 0.000 2.085 111 E HA -0.163 4.188 4.350 0.002 0.000 0.194 111 E C 1.928 178.532 176.600 0.007 0.000 0.994 111 E CA 1.931 58.332 56.400 0.002 0.000 0.801 111 E CB -0.171 29.531 29.700 0.003 0.000 0.743 111 E HN 0.443 nan 8.360 nan 0.000 0.453 112 I N -0.317 120.260 120.570 0.011 0.000 2.277 112 I HA -0.179 3.992 4.170 0.002 0.000 0.243 112 I C 2.085 178.211 176.117 0.014 0.000 1.094 112 I CA 0.508 61.818 61.300 0.016 0.000 1.393 112 I CB -0.210 37.806 38.000 0.026 0.000 1.078 112 I HN -0.011 nan 8.210 nan 0.000 0.417 113 V N 1.023 120.945 119.914 0.013 0.000 2.295 113 V HA -0.290 3.831 4.120 0.002 0.000 0.246 113 V C 1.977 178.073 176.094 0.003 0.000 1.049 113 V CA 2.011 64.315 62.300 0.008 0.000 1.024 113 V CB -0.690 31.136 31.823 0.004 0.000 0.648 113 V HN 0.378 nan 8.190 nan 0.000 0.447 114 D N -0.124 120.277 120.400 0.002 0.000 2.218 114 D HA -0.072 4.569 4.640 0.002 0.000 0.204 114 D C 1.710 178.011 176.300 0.002 0.000 0.976 114 D CA 1.036 55.036 54.000 0.001 0.000 0.853 114 D CB -0.079 40.720 40.800 -0.001 0.000 0.939 114 D HN 0.358 nan 8.370 nan 0.000 0.481 115 L N -0.067 121.158 121.223 0.004 0.000 2.628 115 L HA 0.119 4.460 4.340 0.002 0.000 0.229 115 L C 0.045 176.919 176.870 0.006 0.000 1.137 115 L CA 0.042 54.885 54.840 0.005 0.000 0.909 115 L CB -0.083 41.980 42.059 0.005 0.000 1.137 115 L HN -0.098 nan 8.230 nan 0.000 0.470 116 Q N 0.228 120.032 119.800 0.006 0.000 2.435 116 Q HA -0.298 4.043 4.340 0.002 0.000 0.312 116 Q C 0.787 176.792 176.000 0.008 0.000 1.333 116 Q CA 0.434 56.241 55.803 0.006 0.000 0.883 116 Q CB -1.195 27.545 28.738 0.004 0.000 1.170 116 Q HN 0.599 nan 8.270 nan 0.000 0.443 117 Q N -0.727 119.080 119.800 0.011 0.000 2.424 117 Q HA 0.147 4.488 4.340 0.002 0.000 0.204 117 Q C 1.068 177.079 176.000 0.017 0.000 0.933 117 Q CA 0.566 56.377 55.803 0.014 0.000 0.929 117 Q CB 0.772 29.519 28.738 0.015 0.000 1.037 117 Q HN 0.651 nan 8.270 nan 0.000 0.511 118 G N 2.192 111.003 108.800 0.018 0.000 2.427 118 G HA2 -0.165 3.796 3.960 0.002 0.000 0.193 118 G HA3 -0.165 3.796 3.960 0.002 0.000 0.193 118 G C -0.572 174.349 174.900 0.036 0.000 1.086 118 G CA -0.218 44.895 45.100 0.020 0.000 0.818 118 G HN 0.212 nan 8.290 nan 0.000 0.490 119 D N -0.795 119.630 120.400 0.042 0.000 2.362 119 D HA 0.222 4.863 4.640 0.002 0.000 0.238 119 D C 0.875 177.236 176.300 0.102 0.000 1.212 119 D CA -0.148 53.898 54.000 0.077 0.000 0.902 119 D CB 0.275 41.118 40.800 0.071 0.000 1.180 119 D HN 0.302 nan 8.370 nan 0.000 0.445 120 Y N 1.797 122.107 120.300 0.017 0.000 2.805 120 Y HA -0.089 4.463 4.550 0.002 0.000 0.331 120 Y C 0.767 176.682 175.900 0.024 0.000 1.241 120 Y CA 0.623 58.736 58.100 0.022 0.000 1.546 120 Y CB -0.091 38.385 38.460 0.026 0.000 1.248 120 Y HN 0.527 nan 8.280 nan 0.000 0.559 121 E N 2.904 122.839 120.200 -0.442 0.000 2.199 121 E HA -0.375 3.976 4.350 0.002 0.000 0.208 121 E C -0.329 176.218 176.600 -0.088 0.000 1.310 121 E CA 0.897 57.114 56.400 -0.306 0.000 0.709 121 E CB -0.856 28.605 29.700 -0.397 0.000 1.127 121 E HN 0.725 nan 8.360 nan 0.000 0.354 122 E N 1.080 121.250 120.200 -0.050 0.000 2.324 122 E HA 0.317 4.668 4.350 0.002 0.000 0.271 122 E C -0.136 176.454 176.600 -0.018 0.000 1.028 122 E CA 0.186 56.578 56.400 -0.013 0.000 0.890 122 E CB 0.619 30.318 29.700 -0.001 0.000 1.004 122 E HN 0.316 nan 8.360 nan 0.000 0.431 123 M N 4.206 123.792 119.600 -0.023 0.000 2.484 123 M HA 0.109 4.590 4.480 0.002 0.000 0.292 123 M C -1.966 174.296 176.300 -0.064 0.000 1.123 123 M CA -0.751 54.529 55.300 -0.033 0.000 0.910 123 M CB 1.906 34.493 32.600 -0.022 0.000 1.782 123 M HN 0.407 nan 8.290 nan 0.000 0.512 124 D N 3.379 123.749 120.400 -0.050 0.000 2.508 124 D HA 0.153 4.794 4.640 0.002 0.000 0.224 124 D C 0.564 176.793 176.300 -0.119 0.000 1.171 124 D CA 0.457 54.421 54.000 -0.059 0.000 1.006 124 D CB 0.655 41.440 40.800 -0.024 0.000 1.073 124 D HN 0.688 nan 8.370 nan 0.000 0.513 125 Q N 2.131 121.774 119.800 -0.262 0.000 2.119 125 Q HA -0.141 4.200 4.340 0.002 0.000 0.201 125 Q C 1.995 177.763 176.000 -0.386 0.000 0.972 125 Q CA 0.937 56.313 55.803 -0.711 0.000 0.847 125 Q CB 0.138 28.146 28.738 -1.218 0.000 0.903 125 Q HN 0.551 nan 8.270 nan 0.000 0.433 126 M N 0.739 120.336 119.600 -0.005 0.000 2.080 126 M HA -0.215 4.266 4.480 0.002 0.000 0.260 126 M C 1.304 177.652 176.300 0.079 0.000 1.068 126 M CA 1.492 56.897 55.300 0.174 0.000 1.109 126 M CB 0.039 32.704 32.600 0.110 0.000 1.342 126 M HN 0.178 nan 8.290 nan 0.000 0.405 127 N N -0.349 118.365 118.700 0.022 0.000 2.300 127 N HA -0.070 4.671 4.740 0.002 0.000 0.179 127 N C 1.652 177.182 175.510 0.033 0.000 1.016 127 N CA 1.187 54.249 53.050 0.020 0.000 0.876 127 N CB -0.202 38.289 38.487 0.007 0.000 0.979 127 N HN 0.259 nan 8.380 nan 0.000 0.432 128 V N 1.803 121.747 119.914 0.051 0.000 2.490 128 V HA -0.163 3.959 4.120 0.002 0.000 0.250 128 V C 2.344 178.560 176.094 0.204 0.000 1.061 128 V CA 1.662 64.040 62.300 0.131 0.000 1.064 128 V CB -0.761 31.188 31.823 0.209 0.000 0.670 128 V HN 0.265 nan 8.190 nan 0.000 0.461 129 A N -0.355 122.589 122.820 0.206 0.000 2.066 129 A HA -0.130 4.191 4.320 0.002 0.000 0.218 129 A C 2.336 179.982 177.584 0.103 0.000 1.157 129 A CA 0.950 53.117 52.037 0.218 0.000 0.670 129 A CB -0.408 18.655 19.000 0.105 0.000 0.804 129 A HN 0.484 nan 8.150 nan 0.000 0.453 130 R N -0.222 120.292 120.500 0.023 0.000 2.103 130 R HA -0.142 4.199 4.340 0.002 0.000 0.242 130 R C -0.769 175.459 176.300 -0.119 0.000 1.142 130 R CA 1.803 57.879 56.100 -0.040 0.000 0.960 130 R CB -1.615 28.659 30.300 -0.043 0.000 0.858 130 R HN 0.421 nan 8.270 nan 0.000 0.439 131 P HA -0.082 nan 4.420 nan 0.000 0.230 131 P C 0.306 177.394 177.300 -0.354 0.000 1.158 131 P CA 1.207 64.084 63.100 -0.371 0.000 0.769 131 P CB 0.062 31.424 31.700 -0.563 0.000 0.807 132 H N -2.059 117.028 119.070 0.027 0.000 2.594 132 H HA 0.273 4.830 4.556 0.002 0.000 0.279 132 H C 0.703 176.035 175.328 0.008 0.000 1.042 132 H CA -0.123 55.943 56.048 0.031 0.000 1.177 132 H CB -0.079 29.695 29.762 0.021 0.000 1.524 132 H HN 0.251 nan 8.280 nan 0.000 0.537 133 C N -1.445 117.895 119.300 0.068 0.000 3.288 133 C HA 0.398 4.859 4.460 0.002 0.000 0.318 133 C C 1.493 176.479 174.990 -0.006 0.000 1.356 133 C CA -1.083 57.962 59.018 0.045 0.000 1.359 133 C CB 2.585 30.379 27.740 0.090 0.000 1.688 133 C HN 0.084 nan 8.230 nan 0.000 0.467 134 K N 0.830 121.224 120.400 -0.008 0.000 2.097 134 K HA 0.278 4.599 4.320 0.002 0.000 0.206 134 K C 0.758 177.318 176.600 -0.066 0.000 1.049 134 K CA 1.912 58.185 56.287 -0.024 0.000 0.933 134 K CB -0.016 32.485 32.500 0.002 0.000 0.717 134 K HN 0.970 nan 8.250 nan 0.000 0.442 135 A N 0.360 123.109 122.820 -0.118 0.000 2.566 135 A HA 0.398 4.719 4.320 0.002 0.000 0.297 135 A C -1.362 175.968 177.584 -0.423 0.000 1.059 135 A CA -0.637 51.191 52.037 -0.348 0.000 0.691 135 A CB 1.993 20.691 19.000 -0.503 0.000 1.282 135 A HN -0.065 nan 8.150 nan 0.000 0.401 136 S N 1.379 116.785 115.700 -0.489 0.000 2.596 136 S HA 0.811 5.282 4.470 0.002 0.000 0.318 136 S C -1.271 173.098 174.600 -0.385 0.000 1.097 136 S CA -0.299 57.765 58.200 -0.227 0.000 1.080 136 S CB -0.191 63.033 63.200 0.041 0.000 0.991 136 S HN 0.485 nan 8.310 nan 0.000 0.471 137 F N 2.672 122.633 119.950 0.017 0.000 2.575 137 F HA 0.672 5.200 4.527 0.002 0.000 0.330 137 F C 0.540 176.271 175.800 -0.114 0.000 1.056 137 F CA -1.050 56.926 58.000 -0.040 0.000 0.964 137 F CB 1.460 40.431 39.000 -0.050 0.000 1.258 137 F HN 0.456 nan 8.300 nan 0.000 0.484 138 R N 1.619 122.198 120.500 0.131 0.000 2.575 138 R HA 0.652 4.993 4.340 0.002 0.000 0.293 138 R C -1.822 174.465 176.300 -0.021 0.000 0.983 138 R CA -0.538 55.559 56.100 -0.005 0.000 0.887 138 R CB 1.364 31.655 30.300 -0.016 0.000 1.184 138 R HN 0.747 nan 8.270 nan 0.000 0.445 139 I N 4.784 125.305 120.570 -0.081 0.000 2.306 139 I HA 0.173 4.344 4.170 0.002 0.000 0.288 139 I C 0.278 176.318 176.117 -0.127 0.000 1.036 139 I CA -0.393 60.847 61.300 -0.100 0.000 1.221 139 I CB 1.537 39.466 38.000 -0.118 0.000 1.385 139 I HN 0.732 nan 8.210 nan 0.000 0.472 140 N N 2.368 121.010 118.700 -0.097 0.000 2.336 140 N HA -0.037 4.704 4.740 0.002 0.000 0.177 140 N C 0.534 175.978 175.510 -0.109 0.000 1.018 140 N CA 0.355 53.344 53.050 -0.101 0.000 0.878 140 N CB 0.331 38.779 38.487 -0.065 0.000 0.997 140 N HN 0.492 nan 8.380 nan 0.000 0.433 141 S N -0.350 115.297 115.700 -0.089 0.000 2.472 141 S HA 0.313 4.784 4.470 0.002 0.000 0.303 141 S C 0.968 175.523 174.600 -0.075 0.000 1.099 141 S CA -0.758 57.397 58.200 -0.075 0.000 1.077 141 S CB 0.791 63.962 63.200 -0.048 0.000 1.031 141 S HN 0.256 nan 8.310 nan 0.000 0.487 142 I N 4.548 125.076 120.570 -0.070 0.000 2.236 142 I HA -0.214 3.957 4.170 0.002 0.000 0.249 142 I C 1.966 178.071 176.117 -0.019 0.000 1.102 142 I CA 1.620 62.891 61.300 -0.048 0.000 1.365 142 I CB -0.067 37.917 38.000 -0.028 0.000 1.051 142 I HN 0.749 nan 8.210 nan 0.000 0.420 143 K N 0.048 120.439 120.400 -0.015 0.000 2.283 143 K HA -0.140 4.181 4.320 0.002 0.000 0.202 143 K C 0.882 177.484 176.600 0.005 0.000 1.048 143 K CA 1.148 57.435 56.287 0.000 0.000 0.948 143 K CB -0.090 32.408 32.500 -0.004 0.000 0.742 143 K HN 0.425 nan 8.250 nan 0.000 0.458 144 D N 0.447 120.839 120.400 -0.013 0.000 2.349 144 D HA 0.087 4.728 4.640 0.002 0.000 0.214 144 D C 1.501 177.792 176.300 -0.015 0.000 1.063 144 D CA 0.166 54.158 54.000 -0.013 0.000 0.847 144 D CB 0.173 40.952 40.800 -0.035 0.000 0.933 144 D HN 0.145 nan 8.370 nan 0.000 0.513 145 I N 1.560 122.123 120.570 -0.012 0.000 2.142 145 I HA -0.194 3.977 4.170 0.002 0.000 0.240 145 I C -0.590 175.525 176.117 -0.004 0.000 1.078 145 I CA 1.273 62.562 61.300 -0.019 0.000 1.343 145 I CB -1.119 36.876 38.000 -0.008 0.000 1.046 145 I HN -0.015 nan 8.210 nan 0.000 0.405 146 P HA -0.187 nan 4.420 nan 0.000 0.215 146 P C 1.875 179.228 177.300 0.088 0.000 1.157 146 P CA 1.487 64.606 63.100 0.031 0.000 0.868 146 P CB -0.026 31.771 31.700 0.162 0.000 0.788 147 I N -0.658 120.047 120.570 0.224 0.000 2.226 147 I HA -0.154 4.017 4.170 0.002 0.000 0.245 147 I C 2.393 178.505 176.117 -0.009 0.000 1.100 147 I CA 2.167 63.586 61.300 0.200 0.000 1.374 147 I CB -1.914 36.144 38.000 0.096 0.000 1.057 147 I HN 0.036 nan 8.210 nan 0.000 0.413 148 G N 1.426 110.180 108.800 -0.078 0.000 2.446 148 G HA2 -0.216 3.745 3.960 0.002 0.000 0.217 148 G HA3 -0.216 3.745 3.960 0.002 0.000 0.217 148 G C 1.590 176.386 174.900 -0.173 0.000 1.168 148 G CA 0.354 45.343 45.100 -0.186 0.000 0.771 148 G HN 0.196 nan 8.290 nan 0.000 0.551 149 I N 1.888 122.397 120.570 -0.102 0.000 2.315 149 I HA -0.074 4.097 4.170 0.002 0.000 0.248 149 I C 3.237 179.299 176.117 -0.091 0.000 1.117 149 I CA 0.985 62.236 61.300 -0.081 0.000 1.404 149 I CB -1.344 36.615 38.000 -0.068 0.000 1.071 149 I HN 0.258 nan 8.210 nan 0.000 0.419 150 A N 1.074 123.825 122.820 -0.115 0.000 1.883 150 A HA -0.206 4.115 4.320 0.002 0.000 0.217 150 A C 2.469 180.032 177.584 -0.036 0.000 1.186 150 A CA 1.308 53.298 52.037 -0.079 0.000 0.624 150 A CB -0.534 18.477 19.000 0.017 0.000 0.822 150 A HN 0.304 nan 8.150 nan 0.000 0.444 151 R N -0.596 119.837 120.500 -0.110 0.000 2.091 151 R HA -0.134 4.207 4.340 0.002 0.000 0.238 151 R C 2.495 178.758 176.300 -0.061 0.000 1.136 151 R CA 1.350 57.333 56.100 -0.194 0.000 0.959 151 R CB -0.611 29.317 30.300 -0.621 0.000 0.856 151 R HN 0.538 nan 8.270 nan 0.000 0.437 152 A N 0.748 123.539 122.820 -0.047 0.000 1.873 152 A HA -0.100 4.221 4.320 0.002 0.000 0.215 152 A C 2.441 180.096 177.584 0.119 0.000 1.186 152 A CA 1.372 53.493 52.037 0.141 0.000 0.616 152 A CB -0.549 18.516 19.000 0.109 0.000 0.823 152 A HN 0.105 nan 8.150 nan 0.000 0.442 153 V N -0.009 119.941 119.914 0.059 0.000 2.295 153 V HA -0.260 3.861 4.120 0.002 0.000 0.246 153 V C 2.651 178.790 176.094 0.076 0.000 1.049 153 V CA 2.234 64.570 62.300 0.061 0.000 1.024 153 V CB -0.827 31.012 31.823 0.027 0.000 0.648 153 V HN 0.509 nan 8.190 nan 0.000 0.447 154 R N -0.250 120.291 120.500 0.068 0.000 2.091 154 R HA -0.152 4.189 4.340 0.002 0.000 0.238 154 R C 2.399 178.758 176.300 0.098 0.000 1.136 154 R CA 2.016 58.162 56.100 0.078 0.000 0.959 154 R CB -0.720 29.623 30.300 0.071 0.000 0.856 154 R HN 0.516 nan 8.270 nan 0.000 0.437 155 T N 0.709 115.342 114.554 0.131 0.000 2.821 155 T HA -0.101 4.250 4.350 0.002 0.000 0.267 155 T C 1.902 176.671 174.700 0.115 0.000 1.046 155 T CA 1.271 63.459 62.100 0.146 0.000 1.139 155 T CB -0.179 68.832 68.868 0.239 0.000 0.871 155 T HN 0.368 nan 8.240 nan 0.000 0.454 156 A N 1.343 124.235 122.820 0.120 0.000 1.902 156 A HA -0.036 4.285 4.320 0.002 0.000 0.217 156 A C 2.562 180.204 177.584 0.096 0.000 1.181 156 A CA 1.895 53.995 52.037 0.105 0.000 0.623 156 A CB -0.714 18.355 19.000 0.114 0.000 0.818 156 A HN 0.513 nan 8.150 nan 0.000 0.443 157 V N -2.309 117.667 119.914 0.104 0.000 3.431 157 V HA 0.173 4.295 4.120 0.002 0.000 0.253 157 V C 1.081 177.242 176.094 0.110 0.000 1.184 157 V CA 0.698 63.071 62.300 0.123 0.000 1.104 157 V CB -0.872 31.026 31.823 0.124 0.000 0.799 157 V HN 0.565 nan 8.190 nan 0.000 0.462 158 S N 0.204 115.956 115.700 0.087 0.000 2.669 158 S HA 0.716 5.187 4.470 0.002 0.000 0.270 158 S C 1.008 175.644 174.600 0.060 0.000 1.225 158 S CA 0.313 58.557 58.200 0.074 0.000 0.991 158 S CB 0.799 64.039 63.200 0.067 0.000 0.987 158 S HN 1.839 nan 8.310 nan 0.000 0.552 159 G N 1.415 110.245 108.800 0.051 0.000 2.594 159 G HA2 -0.348 3.613 3.960 0.002 0.000 0.297 159 G HA3 -0.348 3.613 3.960 0.002 0.000 0.297 159 G C -0.061 174.856 174.900 0.028 0.000 1.273 159 G CA 0.458 45.580 45.100 0.035 0.000 0.974 159 G HN 1.132 nan 8.290 nan 0.000 0.552 160 R N 1.750 122.253 120.500 0.006 0.000 2.351 160 R HA 0.391 4.732 4.340 0.002 0.000 0.318 160 R C -2.132 174.151 176.300 -0.030 0.000 1.055 160 R CA -0.959 55.129 56.100 -0.021 0.000 0.968 160 R CB 0.282 30.558 30.300 -0.040 0.000 0.974 160 R HN 0.280 nan 8.270 nan 0.000 0.439 161 P HA 0.181 nan 4.420 nan 0.000 0.269 161 P C -0.414 176.847 177.300 -0.064 0.000 1.217 161 P CA -0.045 63.025 63.100 -0.050 0.000 0.783 161 P CB 1.112 32.727 31.700 -0.143 0.000 0.898 162 G N -0.433 108.357 108.800 -0.015 0.000 2.427 162 G HA2 0.516 4.477 3.960 0.002 0.000 0.306 162 G HA3 0.516 4.477 3.960 0.002 0.000 0.306 162 G C -0.925 173.994 174.900 0.032 0.000 1.280 162 G CA -0.234 44.853 45.100 -0.022 0.000 0.837 162 G HN 0.599 nan 8.290 nan 0.000 0.482 163 G N -1.381 107.434 108.800 0.026 0.000 2.444 163 G HA2 0.588 4.549 3.960 0.002 0.000 0.268 163 G HA3 0.588 4.549 3.960 0.002 0.000 0.268 163 G C -0.769 174.185 174.900 0.090 0.000 1.203 163 G CA -0.115 45.028 45.100 0.071 0.000 0.835 163 G HN 1.131 nan 8.290 nan 0.000 0.543 164 V N 1.785 121.778 119.914 0.132 0.000 2.760 164 V HA 0.321 4.442 4.120 0.002 0.000 0.309 164 V C -1.289 174.943 176.094 0.230 0.000 1.077 164 V CA -0.905 61.487 62.300 0.154 0.000 0.910 164 V CB 1.786 33.721 31.823 0.186 0.000 1.008 164 V HN 0.734 nan 8.190 nan 0.000 0.424 165 Y N 4.412 124.767 120.300 0.091 0.000 2.330 165 Y HA 0.725 5.277 4.550 0.002 0.000 0.336 165 Y C -0.537 175.456 175.900 0.156 0.000 1.036 165 Y CA -0.938 57.245 58.100 0.139 0.000 1.125 165 Y CB 1.779 40.344 38.460 0.174 0.000 1.194 165 Y HN 0.372 nan 8.280 nan 0.000 0.469 166 V N 6.599 126.215 119.914 -0.497 0.000 2.376 166 V HA 0.173 4.294 4.120 0.002 0.000 0.287 166 V C -0.759 174.848 176.094 -0.812 0.000 1.015 166 V CA -0.986 61.047 62.300 -0.446 0.000 0.834 166 V CB 1.334 33.087 31.823 -0.116 0.000 1.001 166 V HN 0.785 nan 8.190 nan 0.000 0.428 167 D N 4.458 124.391 120.400 -0.779 0.000 2.312 167 D HA 0.448 5.089 4.640 0.002 0.000 0.252 167 D C -0.468 175.702 176.300 -0.218 0.000 1.150 167 D CA -0.021 53.699 54.000 -0.467 0.000 0.870 167 D CB 0.865 41.543 40.800 -0.204 0.000 1.153 167 D HN 0.469 nan 8.370 nan 0.000 0.457 168 L N 6.442 127.588 121.223 -0.128 0.000 2.408 168 L HA 0.389 4.730 4.340 0.002 0.000 0.257 168 L C -2.120 174.636 176.870 -0.190 0.000 1.053 168 L CA -2.007 52.725 54.840 -0.180 0.000 0.922 168 L CB 1.267 43.285 42.059 -0.068 0.000 1.261 168 L HN 0.307 nan 8.230 nan 0.000 0.458 169 P HA -0.020 nan 4.420 nan 0.000 0.267 169 P C 0.731 177.900 177.300 -0.217 0.000 1.200 169 P CA 0.020 63.031 63.100 -0.147 0.000 0.772 169 P CB 1.257 32.879 31.700 -0.129 0.000 0.855 170 A N 4.165 126.972 122.820 -0.021 0.000 1.986 170 A HA -0.225 4.096 4.320 0.002 0.000 0.220 170 A C 1.902 179.472 177.584 -0.024 0.000 1.171 170 A CA 1.560 53.656 52.037 0.097 0.000 0.640 170 A CB -0.930 18.143 19.000 0.122 0.000 0.811 170 A HN 0.427 nan 8.150 nan 0.000 0.451 171 K N -0.816 119.526 120.400 -0.098 0.000 2.362 171 K HA -0.030 4.291 4.320 0.002 0.000 0.200 171 K C 1.711 178.190 176.600 -0.202 0.000 1.046 171 K CA 0.706 56.930 56.287 -0.106 0.000 0.952 171 K CB -0.463 31.991 32.500 -0.075 0.000 0.753 171 K HN 0.492 nan 8.250 nan 0.000 0.466 172 L N 0.352 121.341 121.223 -0.390 0.000 2.046 172 L HA -0.118 4.223 4.340 0.002 0.000 0.208 172 L C 1.832 178.418 176.870 -0.473 0.000 1.077 172 L CA 1.667 56.216 54.840 -0.485 0.000 0.747 172 L CB -0.521 41.112 42.059 -0.709 0.000 0.896 172 L HN -0.044 nan 8.230 nan 0.000 0.432 173 F N -0.219 119.506 119.950 -0.376 0.000 2.186 173 F HA 0.035 4.563 4.527 0.002 0.000 0.299 173 F C 2.437 177.916 175.800 -0.537 0.000 1.090 173 F CA 1.101 58.638 58.000 -0.771 0.000 1.307 173 F CB -1.419 36.666 39.000 -1.525 0.000 1.019 173 F HN 0.172 nan 8.300 nan 0.000 0.489 174 G N -0.876 107.863 108.800 -0.103 0.000 2.880 174 G HA2 0.001 3.962 3.960 0.002 0.000 0.209 174 G HA3 0.001 3.962 3.960 0.002 0.000 0.209 174 G C 0.587 175.500 174.900 0.022 0.000 1.157 174 G CA -0.233 44.886 45.100 0.032 0.000 0.779 174 G HN 0.242 nan 8.290 nan 0.000 0.539 175 Q N 0.756 120.539 119.800 -0.029 0.000 2.432 175 Q HA 0.381 4.722 4.340 0.002 0.000 0.264 175 Q C 0.333 176.346 176.000 0.022 0.000 1.035 175 Q CA 0.415 56.209 55.803 -0.016 0.000 0.908 175 Q CB 0.721 29.429 28.738 -0.050 0.000 1.280 175 Q HN 0.333 nan 8.270 nan 0.000 0.455 176 T N -1.026 113.543 114.554 0.026 0.000 2.930 176 T HA 0.835 5.186 4.350 0.002 0.000 0.290 176 T C -0.546 174.171 174.700 0.028 0.000 1.052 176 T CA -0.845 61.280 62.100 0.041 0.000 1.017 176 T CB 1.346 70.240 68.868 0.044 0.000 1.137 176 T HN 0.597 nan 8.240 nan 0.000 0.511 177 I N 0.996 121.585 120.570 0.033 0.000 2.908 177 I HA 0.426 4.597 4.170 0.002 0.000 0.300 177 I C -0.403 175.728 176.117 0.024 0.000 1.385 177 I CA -0.788 60.527 61.300 0.025 0.000 1.004 177 I CB 2.349 40.365 38.000 0.027 0.000 1.309 177 I HN 1.080 nan 8.210 nan 0.000 0.449 178 S N 4.269 119.979 115.700 0.017 0.000 2.572 178 S HA 0.157 4.628 4.470 0.002 0.000 0.279 178 S C 1.015 175.625 174.600 0.016 0.000 1.341 178 S CA -0.580 57.628 58.200 0.014 0.000 1.043 178 S CB 1.603 64.809 63.200 0.010 0.000 0.887 178 S HN 0.471 nan 8.310 nan 0.000 0.516 179 V N 2.530 122.450 119.914 0.010 0.000 2.332 179 V HA -0.208 3.913 4.120 0.002 0.000 0.248 179 V C 2.755 178.858 176.094 0.016 0.000 1.055 179 V CA 2.432 64.738 62.300 0.011 0.000 1.038 179 V CB -1.271 30.552 31.823 -0.000 0.000 0.651 179 V HN 1.087 nan 8.190 nan 0.000 0.450 180 E N 0.144 120.351 120.200 0.012 0.000 2.049 180 E HA -0.336 4.015 4.350 0.002 0.000 0.198 180 E C 2.262 178.873 176.600 0.017 0.000 1.007 180 E CA 2.109 58.517 56.400 0.013 0.000 0.809 180 E CB -0.184 29.521 29.700 0.009 0.000 0.749 180 E HN 0.736 nan 8.360 nan 0.000 0.450 181 E N -0.429 119.782 120.200 0.017 0.000 2.106 181 E HA -0.172 4.179 4.350 0.002 0.000 0.192 181 E C 1.928 178.546 176.600 0.029 0.000 0.984 181 E CA 0.908 57.320 56.400 0.020 0.000 0.806 181 E CB -0.163 29.547 29.700 0.016 0.000 0.750 181 E HN 0.369 nan 8.360 nan 0.000 0.458 182 A N 1.035 123.874 122.820 0.033 0.000 1.908 182 A HA -0.259 4.062 4.320 0.002 0.000 0.218 182 A C 1.881 179.496 177.584 0.052 0.000 1.181 182 A CA 1.949 54.014 52.037 0.045 0.000 0.627 182 A CB -0.891 18.138 19.000 0.049 0.000 0.818 182 A HN 0.342 nan 8.150 nan 0.000 0.445 183 N N -0.892 117.833 118.700 0.042 0.000 2.149 183 N HA -0.174 4.567 4.740 0.002 0.000 0.188 183 N C 1.789 177.331 175.510 0.052 0.000 1.019 183 N CA 1.627 54.703 53.050 0.045 0.000 0.857 183 N CB -0.141 38.365 38.487 0.032 0.000 0.997 183 N HN 0.563 nan 8.380 nan 0.000 0.426 184 K N 0.458 120.884 120.400 0.044 0.000 2.155 184 K HA 0.029 4.350 4.320 0.002 0.000 0.203 184 K C 1.508 178.142 176.600 0.056 0.000 1.052 184 K CA 0.726 57.037 56.287 0.040 0.000 0.948 184 K CB 0.159 32.672 32.500 0.023 0.000 0.728 184 K HN 0.140 nan 8.250 nan 0.000 0.448 185 L N 0.541 121.807 121.223 0.071 0.000 2.209 185 L HA 0.075 4.416 4.340 0.002 0.000 0.207 185 L C 0.500 177.495 176.870 0.208 0.000 1.094 185 L CA -0.076 54.827 54.840 0.105 0.000 0.790 185 L CB -0.085 42.023 42.059 0.081 0.000 0.932 185 L HN 0.068 nan 8.230 nan 0.000 0.447 186 L N 1.352 122.671 121.223 0.160 0.000 2.499 186 L HA 0.063 4.404 4.340 0.002 0.000 0.273 186 L C -0.485 176.533 176.870 0.247 0.000 1.195 186 L CA 0.296 55.229 54.840 0.153 0.000 0.882 186 L CB 0.083 42.191 42.059 0.081 0.000 1.133 186 L HN 0.023 nan 8.230 nan 0.000 0.483 187 F N 1.171 121.130 119.950 0.015 0.000 2.693 187 F HA 0.531 5.059 4.527 0.002 0.000 0.309 187 F C -1.050 174.760 175.800 0.016 0.000 1.129 187 F CA -1.435 56.572 58.000 0.012 0.000 0.948 187 F CB 1.389 40.392 39.000 0.005 0.000 1.315 187 F HN 0.206 nan 8.300 nan 0.000 0.447 188 K N 3.228 123.612 120.400 -0.028 0.000 2.240 188 K HA 0.562 4.883 4.320 0.002 0.000 0.271 188 K C -2.737 173.887 176.600 0.041 0.000 1.018 188 K CA -1.900 54.317 56.287 -0.116 0.000 0.874 188 K CB 1.243 33.731 32.500 -0.020 0.000 1.098 188 K HN 0.421 nan 8.250 nan 0.000 0.458 189 P HA -0.011 nan 4.420 nan 0.000 0.265 189 P C -0.677 176.684 177.300 0.101 0.000 1.193 189 P CA 0.228 63.408 63.100 0.134 0.000 0.765 189 P CB 0.408 32.140 31.700 0.053 0.000 0.823 190 I N 2.687 123.328 120.570 0.118 0.000 2.352 190 I HA 0.070 4.241 4.170 0.002 0.000 0.290 190 I C 0.554 176.706 176.117 0.058 0.000 1.036 190 I CA 0.014 61.359 61.300 0.075 0.000 1.336 190 I CB 0.134 38.175 38.000 0.068 0.000 1.407 190 I HN 0.430 nan 8.210 nan 0.000 0.497 191 D N 7.188 127.614 120.400 0.043 0.000 2.812 191 D HA -0.129 4.512 4.640 0.002 0.000 0.237 191 D C -1.460 174.866 176.300 0.043 0.000 1.162 191 D CA 0.094 54.116 54.000 0.036 0.000 0.740 191 D CB 0.133 40.952 40.800 0.032 0.000 1.000 191 D HN 0.355 nan 8.370 nan 0.000 0.416 192 P HA -0.012 nan 4.420 nan 0.000 0.221 192 P C 0.281 177.614 177.300 0.055 0.000 1.150 192 P CA 1.127 64.257 63.100 0.051 0.000 0.800 192 P CB 0.355 32.083 31.700 0.046 0.000 0.787 193 A N 1.272 124.122 122.820 0.050 0.000 3.064 193 A HA 0.490 4.811 4.320 0.002 0.000 0.339 193 A C -2.273 175.338 177.584 0.044 0.000 1.078 193 A CA -1.387 50.684 52.037 0.057 0.000 0.869 193 A CB -0.092 18.948 19.000 0.067 0.000 1.067 193 A HN 0.067 nan 8.150 nan 0.000 0.480 194 P HA 0.366 nan 4.420 nan 0.000 0.272 194 P C 0.237 177.555 177.300 0.030 0.000 1.223 194 P CA -0.012 63.107 63.100 0.032 0.000 0.784 194 P CB 0.983 32.702 31.700 0.032 0.000 0.923 195 A N 2.749 125.582 122.820 0.022 0.000 2.483 195 A HA 0.182 4.503 4.320 0.002 0.000 0.238 195 A C 0.203 177.800 177.584 0.021 0.000 1.070 195 A CA 0.123 52.172 52.037 0.019 0.000 0.770 195 A CB -0.210 18.798 19.000 0.013 0.000 1.008 195 A HN 0.505 nan 8.150 nan 0.000 0.497 196 Q N 1.389 121.202 119.800 0.021 0.000 2.303 196 Q HA 0.439 4.780 4.340 0.002 0.000 0.267 196 Q C -1.280 174.730 176.000 0.016 0.000 1.011 196 Q CA 0.030 55.845 55.803 0.019 0.000 0.740 196 Q CB 1.706 30.458 28.738 0.023 0.000 1.250 196 Q HN 0.696 nan 8.270 nan 0.000 0.458 197 I N 4.813 125.391 120.570 0.013 0.000 2.336 197 I HA 0.333 4.504 4.170 0.002 0.000 0.292 197 I C -1.755 174.368 176.117 0.010 0.000 0.991 197 I CA -1.810 59.496 61.300 0.011 0.000 1.227 197 I CB 1.392 39.397 38.000 0.009 0.000 1.366 197 I HN 0.264 nan 8.210 nan 0.000 0.466 198 P HA 0.250 nan 4.420 nan 0.000 0.274 198 P C -0.553 176.751 177.300 0.008 0.000 1.237 198 P CA -0.450 62.656 63.100 0.009 0.000 0.793 198 P CB 0.836 32.541 31.700 0.010 0.000 0.977 199 A N 1.572 124.396 122.820 0.007 0.000 2.425 199 A HA 0.046 4.367 4.320 0.002 0.000 0.242 199 A C 1.484 179.071 177.584 0.006 0.000 1.077 199 A CA -0.203 51.838 52.037 0.006 0.000 0.781 199 A CB -0.280 18.723 19.000 0.005 0.000 1.020 199 A HN 0.651 nan 8.150 nan 0.000 0.494 200 E N 0.510 120.713 120.200 0.005 0.000 2.097 200 E HA -0.262 4.089 4.350 0.002 0.000 0.196 200 E C 1.177 177.780 176.600 0.005 0.000 1.000 200 E CA 1.702 58.104 56.400 0.005 0.000 0.804 200 E CB -0.099 29.604 29.700 0.004 0.000 0.740 200 E HN 0.891 nan 8.360 nan 0.000 0.454 201 D N 0.521 120.924 120.400 0.004 0.000 2.224 201 D HA -0.088 4.553 4.640 0.002 0.000 0.205 201 D C 1.823 178.125 176.300 0.005 0.000 0.965 201 D CA 1.143 55.145 54.000 0.004 0.000 0.852 201 D CB -0.251 40.550 40.800 0.003 0.000 0.947 201 D HN 0.116 nan 8.370 nan 0.000 0.494 202 A N 1.200 124.023 122.820 0.005 0.000 1.902 202 A HA -0.073 4.248 4.320 0.002 0.000 0.217 202 A C 2.373 179.962 177.584 0.008 0.000 1.181 202 A CA 1.049 53.090 52.037 0.007 0.000 0.623 202 A CB -0.528 18.476 19.000 0.007 0.000 0.818 202 A HN 0.196 nan 8.150 nan 0.000 0.443 203 I N 0.000 120.575 120.570 0.008 0.000 2.179 203 I HA -0.228 3.943 4.170 0.002 0.000 0.242 203 I C 2.971 179.093 176.117 0.008 0.000 1.088 203 I CA 1.473 62.779 61.300 0.009 0.000 1.357 203 I CB -1.593 36.412 38.000 0.008 0.000 1.051 203 I HN 0.367 nan 8.210 nan 0.000 0.409 204 A N 0.694 123.518 122.820 0.006 0.000 1.908 204 A HA -0.252 4.069 4.320 0.002 0.000 0.218 204 A C 2.544 180.131 177.584 0.005 0.000 1.181 204 A CA 1.830 53.870 52.037 0.005 0.000 0.627 204 A CB -0.710 18.293 19.000 0.004 0.000 0.818 204 A HN 0.361 nan 8.150 nan 0.000 0.445 205 R N -0.450 120.053 120.500 0.005 0.000 2.073 205 R HA -0.114 4.227 4.340 0.002 0.000 0.234 205 R C 2.341 178.645 176.300 0.006 0.000 1.134 205 R CA 1.497 57.599 56.100 0.004 0.000 0.952 205 R CB -0.428 29.875 30.300 0.005 0.000 0.850 205 R HN 0.443 nan 8.270 nan 0.000 0.433 206 A N 0.773 123.599 122.820 0.010 0.000 1.877 206 A HA -0.121 4.200 4.320 0.002 0.000 0.216 206 A C 2.378 179.969 177.584 0.012 0.000 1.186 206 A CA 1.756 53.801 52.037 0.014 0.000 0.620 206 A CB -0.855 18.156 19.000 0.018 0.000 0.822 206 A HN 0.552 nan 8.150 nan 0.000 0.443 207 A N 0.135 122.961 122.820 0.011 0.000 1.908 207 A HA -0.220 4.101 4.320 0.002 0.000 0.218 207 A C 1.760 179.348 177.584 0.006 0.000 1.181 207 A CA 2.072 54.114 52.037 0.010 0.000 0.627 207 A CB -0.679 18.326 19.000 0.009 0.000 0.818 207 A HN 0.476 nan 8.150 nan 0.000 0.445 208 D N -0.090 120.312 120.400 0.003 0.000 2.117 208 D HA -0.109 4.532 4.640 0.002 0.000 0.197 208 D C 1.936 178.233 176.300 -0.006 0.000 0.987 208 D CA 0.825 54.824 54.000 -0.001 0.000 0.829 208 D CB -0.414 40.384 40.800 -0.003 0.000 0.961 208 D HN 0.412 nan 8.370 nan 0.000 0.460 209 L N 0.358 121.577 121.223 -0.006 0.000 2.012 209 L HA -0.175 4.167 4.340 0.002 0.000 0.210 209 L C 2.429 179.290 176.870 -0.014 0.000 1.073 209 L CA 0.936 55.768 54.840 -0.013 0.000 0.748 209 L CB -0.237 41.816 42.059 -0.010 0.000 0.891 209 L HN 0.051 nan 8.230 nan 0.000 0.431 210 I N -0.518 120.051 120.570 -0.001 0.000 2.252 210 I HA -0.312 3.860 4.170 0.002 0.000 0.245 210 I C 2.490 178.609 176.117 0.004 0.000 1.102 210 I CA 1.311 62.615 61.300 0.007 0.000 1.385 210 I CB -0.222 37.790 38.000 0.021 0.000 1.064 210 I HN 0.187 nan 8.210 nan 0.000 0.414 211 K N 0.468 120.870 120.400 0.003 0.000 2.147 211 K HA -0.104 4.217 4.320 0.002 0.000 0.205 211 K C 1.368 177.963 176.600 -0.007 0.000 1.049 211 K CA 1.055 57.343 56.287 0.003 0.000 0.936 211 K CB -0.151 32.351 32.500 0.003 0.000 0.722 211 K HN 0.329 nan 8.250 nan 0.000 0.446 212 N N 0.495 119.185 118.700 -0.017 0.000 2.336 212 N HA 0.044 4.785 4.740 0.002 0.000 0.189 212 N C -0.161 175.321 175.510 -0.047 0.000 1.113 212 N CA 0.064 53.098 53.050 -0.027 0.000 0.858 212 N CB 0.441 38.912 38.487 -0.027 0.000 0.970 212 N HN 0.081 nan 8.380 nan 0.000 0.471 213 A N 1.005 123.794 122.820 -0.052 0.000 2.462 213 A HA 0.152 4.473 4.320 0.002 0.000 0.243 213 A C 1.216 178.731 177.584 -0.115 0.000 1.076 213 A CA 0.009 51.991 52.037 -0.091 0.000 0.773 213 A CB 0.729 19.680 19.000 -0.082 0.000 1.010 213 A HN -0.038 nan 8.150 nan 0.000 0.493 214 K N 1.232 121.523 120.400 -0.181 0.000 2.242 214 K HA 0.076 4.397 4.320 0.002 0.000 0.200 214 K C 0.319 176.670 176.600 -0.414 0.000 1.050 214 K CA 0.955 57.115 56.287 -0.211 0.000 0.981 214 K CB 0.266 32.652 32.500 -0.190 0.000 0.795 214 K HN 0.722 nan 8.250 nan 0.000 0.477 215 R N 1.220 121.323 120.500 -0.662 0.000 2.674 215 R HA 0.205 4.546 4.340 0.002 0.000 0.270 215 R C -2.631 173.153 176.300 -0.860 0.000 1.492 215 R CA -1.218 53.956 56.100 -1.543 0.000 1.624 215 R CB 1.443 30.608 30.300 -1.892 0.000 1.307 215 R HN 0.026 nan 8.270 nan 0.000 0.683 216 P HA 0.130 nan 4.420 nan 0.000 0.277 216 P C -0.255 177.239 177.300 0.323 0.000 1.240 216 P CA -0.250 62.874 63.100 0.040 0.000 0.798 216 P CB 1.619 33.361 31.700 0.071 0.000 0.979 217 V N 0.174 120.238 119.914 0.250 0.000 2.962 217 V HA 0.631 4.752 4.120 0.002 0.000 0.313 217 V C -0.575 175.646 176.094 0.212 0.000 1.099 217 V CA -1.145 61.319 62.300 0.274 0.000 0.971 217 V CB 2.032 34.019 31.823 0.274 0.000 1.028 217 V HN 0.310 nan 8.190 nan 0.000 0.430 218 I N 4.176 124.874 120.570 0.214 0.000 2.378 218 I HA 0.499 4.670 4.170 0.002 0.000 0.291 218 I C -0.334 175.908 176.117 0.209 0.000 0.992 218 I CA -0.550 60.866 61.300 0.194 0.000 1.154 218 I CB 1.978 40.081 38.000 0.173 0.000 1.315 218 I HN 0.469 nan 8.210 nan 0.000 0.448 219 M N 7.631 127.342 119.600 0.186 0.000 2.101 219 M HA 0.427 4.908 4.480 0.002 0.000 0.340 219 M C -0.751 175.632 176.300 0.137 0.000 1.057 219 M CA -0.413 54.989 55.300 0.171 0.000 0.984 219 M CB 1.082 33.794 32.600 0.187 0.000 1.560 219 M HN 0.371 nan 8.290 nan 0.000 0.435 220 L N 3.036 124.345 121.223 0.143 0.000 2.264 220 L HA 0.645 4.986 4.340 0.002 0.000 0.289 220 L C 0.876 177.802 176.870 0.092 0.000 1.044 220 L CA -0.533 54.370 54.840 0.106 0.000 0.807 220 L CB 1.169 43.290 42.059 0.104 0.000 1.192 220 L HN 0.759 nan 8.230 nan 0.000 0.425 221 G N 1.695 110.541 108.800 0.076 0.000 2.521 221 G HA2 0.302 4.263 3.960 0.002 0.000 0.323 221 G HA3 0.302 4.263 3.960 0.002 0.000 0.323 221 G C 0.624 175.587 174.900 0.105 0.000 1.211 221 G CA -0.572 44.568 45.100 0.067 0.000 0.979 221 G HN 0.795 nan 8.290 nan 0.000 0.490 222 K N -1.018 119.455 120.400 0.122 0.000 2.362 222 K HA 0.037 4.358 4.320 0.002 0.000 0.200 222 K C 1.996 178.778 176.600 0.304 0.000 1.046 222 K CA 1.159 57.586 56.287 0.234 0.000 0.952 222 K CB -0.156 32.479 32.500 0.224 0.000 0.753 222 K HN 0.442 nan 8.250 nan 0.000 0.466 223 G N 1.599 110.515 108.800 0.193 0.000 2.418 223 G HA2 -0.264 3.697 3.960 0.002 0.000 0.217 223 G HA3 -0.264 3.697 3.960 0.002 0.000 0.217 223 G C 1.703 176.718 174.900 0.193 0.000 1.158 223 G CA 0.850 46.065 45.100 0.191 0.000 0.771 223 G HN 0.449 nan 8.290 nan 0.000 0.545 224 A N 1.110 124.009 122.820 0.131 0.000 1.902 224 A HA 0.295 4.616 4.320 0.002 0.000 0.217 224 A C 2.813 180.442 177.584 0.075 0.000 1.181 224 A CA 2.203 54.291 52.037 0.085 0.000 0.623 224 A CB -0.748 18.286 19.000 0.055 0.000 0.818 224 A HN 0.747 nan 8.150 nan 0.000 0.443 225 A N -1.405 121.485 122.820 0.117 0.000 1.877 225 A HA -0.121 4.200 4.320 0.002 0.000 0.216 225 A C 2.140 179.719 177.584 -0.008 0.000 1.186 225 A CA 1.633 53.717 52.037 0.079 0.000 0.620 225 A CB -0.926 18.185 19.000 0.185 0.000 0.822 225 A HN 0.742 nan 8.150 nan 0.000 0.443 226 Y N 0.905 121.178 120.300 -0.045 0.000 2.193 226 Y HA -0.170 4.382 4.550 0.002 0.000 0.285 226 Y C 2.494 178.323 175.900 -0.118 0.000 1.166 226 Y CA 1.189 59.187 58.100 -0.170 0.000 1.181 226 Y CB -0.425 38.052 38.460 0.029 0.000 0.976 226 Y HN 0.308 nan 8.280 nan 0.000 0.520 227 A N -0.004 122.783 122.820 -0.055 0.000 2.070 227 A HA -0.193 4.128 4.320 0.002 0.000 0.220 227 A C 1.103 178.577 177.584 -0.184 0.000 1.159 227 A CA 1.213 53.188 52.037 -0.103 0.000 0.656 227 A CB -0.607 18.398 19.000 0.009 0.000 0.800 227 A HN 0.659 nan 8.150 nan 0.000 0.453 228 Q N -2.103 117.581 119.800 -0.194 0.000 2.452 228 Q HA -0.212 4.129 4.340 0.002 0.000 0.318 228 Q C -0.074 175.860 176.000 -0.111 0.000 1.386 228 Q CA 0.504 56.205 55.803 -0.170 0.000 0.872 228 Q CB -2.542 26.064 28.738 -0.220 0.000 1.151 228 Q HN 1.137 nan 8.270 nan 0.000 0.417 229 C N -2.718 116.533 119.300 -0.082 0.000 3.114 229 C HA 0.296 4.758 4.460 0.002 0.000 0.215 229 C C 1.131 176.087 174.990 -0.058 0.000 1.759 229 C CA -0.886 58.096 59.018 -0.061 0.000 1.455 229 C CB 0.226 27.938 27.740 -0.046 0.000 2.528 229 C HN 0.331 nan 8.230 nan 0.000 0.511 230 D N 1.649 122.011 120.400 -0.063 0.000 2.123 230 D HA -0.144 4.497 4.640 0.002 0.000 0.196 230 D C 1.402 177.663 176.300 -0.065 0.000 0.992 230 D CA 1.782 55.743 54.000 -0.065 0.000 0.833 230 D CB 0.082 40.847 40.800 -0.059 0.000 0.954 230 D HN 0.549 nan 8.370 nan 0.000 0.455 231 D N 0.560 120.929 120.400 -0.052 0.000 2.183 231 D HA -0.090 4.551 4.640 0.002 0.000 0.203 231 D C 2.006 178.278 176.300 -0.046 0.000 0.969 231 D CA 0.527 54.500 54.000 -0.045 0.000 0.842 231 D CB -0.020 40.760 40.800 -0.033 0.000 0.957 231 D HN 0.206 nan 8.370 nan 0.000 0.484 232 E N 0.530 120.704 120.200 -0.044 0.000 2.051 232 E HA -0.118 4.233 4.350 0.002 0.000 0.192 232 E C 2.445 179.014 176.600 -0.051 0.000 0.991 232 E CA 0.492 56.869 56.400 -0.039 0.000 0.799 232 E CB -0.177 29.504 29.700 -0.032 0.000 0.748 232 E HN 0.387 nan 8.360 nan 0.000 0.449 233 I N 0.478 121.007 120.570 -0.068 0.000 2.252 233 I HA -0.225 3.946 4.170 0.002 0.000 0.245 233 I C 2.783 178.813 176.117 -0.145 0.000 1.102 233 I CA 0.858 62.101 61.300 -0.094 0.000 1.385 233 I CB -0.196 37.744 38.000 -0.099 0.000 1.064 233 I HN -0.007 nan 8.210 nan 0.000 0.414 234 R N 1.215 121.625 120.500 -0.151 0.000 2.081 234 R HA -0.175 4.166 4.340 0.002 0.000 0.235 234 R C 2.353 178.589 176.300 -0.106 0.000 1.131 234 R CA 1.591 57.584 56.100 -0.177 0.000 0.960 234 R CB -0.256 29.970 30.300 -0.123 0.000 0.856 234 R HN 0.354 nan 8.270 nan 0.000 0.436 235 A N 0.964 123.746 122.820 -0.063 0.000 1.902 235 A HA -0.168 4.153 4.320 0.002 0.000 0.217 235 A C 2.026 179.593 177.584 -0.028 0.000 1.181 235 A CA 1.321 53.340 52.037 -0.031 0.000 0.623 235 A CB -0.658 18.329 19.000 -0.022 0.000 0.818 235 A HN 0.388 nan 8.150 nan 0.000 0.443 236 L N -0.018 121.181 121.223 -0.040 0.000 2.012 236 L HA -0.134 4.207 4.340 0.002 0.000 0.210 236 L C 2.440 179.296 176.870 -0.023 0.000 1.073 236 L CA 2.045 56.870 54.840 -0.025 0.000 0.748 236 L CB -0.594 41.449 42.059 -0.026 0.000 0.891 236 L HN 0.167 nan 8.230 nan 0.000 0.431 237 V N -0.192 119.680 119.914 -0.070 0.000 2.255 237 V HA -0.314 3.808 4.120 0.002 0.000 0.247 237 V C 2.509 178.606 176.094 0.005 0.000 1.051 237 V CA 2.255 64.514 62.300 -0.067 0.000 1.018 237 V CB -0.676 30.988 31.823 -0.265 0.000 0.641 237 V HN 0.521 nan 8.190 nan 0.000 0.445 238 E N -0.396 119.806 120.200 0.002 0.000 2.107 238 E HA -0.201 4.150 4.350 0.002 0.000 0.191 238 E C 2.230 178.864 176.600 0.056 0.000 0.982 238 E CA 1.152 57.593 56.400 0.069 0.000 0.809 238 E CB -0.095 29.655 29.700 0.083 0.000 0.756 238 E HN 0.681 nan 8.360 nan 0.000 0.459 239 E N 0.010 120.230 120.200 0.034 0.000 2.106 239 E HA -0.130 4.221 4.350 0.002 0.000 0.192 239 E C 2.198 178.822 176.600 0.041 0.000 0.984 239 E CA 1.661 58.080 56.400 0.032 0.000 0.806 239 E CB 0.029 29.741 29.700 0.020 0.000 0.750 239 E HN 0.293 nan 8.360 nan 0.000 0.458 240 T N -3.087 111.494 114.554 0.046 0.000 3.043 240 T HA 0.120 4.471 4.350 0.002 0.000 0.263 240 T C 1.697 176.445 174.700 0.079 0.000 1.094 240 T CA 0.515 62.649 62.100 0.057 0.000 1.127 240 T CB 0.182 69.084 68.868 0.058 0.000 0.905 240 T HN 0.272 nan 8.240 nan 0.000 0.490 241 G N 1.560 110.414 108.800 0.090 0.000 2.153 241 G HA2 -0.233 3.728 3.960 0.002 0.000 0.252 241 G HA3 -0.233 3.728 3.960 0.002 0.000 0.252 241 G C 0.038 175.023 174.900 0.143 0.000 0.994 241 G CA 0.252 45.419 45.100 0.112 0.000 0.698 241 G HN 0.691 nan 8.290 nan 0.000 0.521 242 I N 1.633 122.293 120.570 0.151 0.000 2.441 242 I HA 0.252 4.423 4.170 0.002 0.000 0.287 242 I C -1.674 174.572 176.117 0.215 0.000 1.049 242 I CA -2.270 59.146 61.300 0.193 0.000 1.381 242 I CB 1.063 39.167 38.000 0.174 0.000 1.409 242 I HN -0.126 nan 8.210 nan 0.000 0.523 243 P HA 0.033 nan 4.420 nan 0.000 0.266 243 P C -0.964 176.459 177.300 0.204 0.000 1.195 243 P CA 0.154 63.332 63.100 0.129 0.000 0.768 243 P CB 0.255 31.942 31.700 -0.022 0.000 0.838 244 F N 1.863 121.828 119.950 0.026 0.000 2.579 244 F HA 0.807 5.335 4.527 0.002 0.000 0.324 244 F C -1.719 174.089 175.800 0.014 0.000 1.058 244 F CA -1.477 56.536 58.000 0.022 0.000 0.944 244 F CB 1.110 40.101 39.000 -0.015 0.000 1.245 244 F HN -0.020 nan 8.300 nan 0.000 0.477 245 L N 3.546 124.813 121.223 0.072 0.000 2.409 245 L HA 0.591 4.932 4.340 0.002 0.000 0.272 245 L C -2.660 174.288 176.870 0.130 0.000 0.980 245 L CA -1.710 53.112 54.840 -0.030 0.000 0.826 245 L CB 2.634 44.684 42.059 -0.015 0.000 1.268 245 L HN 0.482 nan 8.230 nan 0.000 0.407 246 P HA 0.362 nan 4.420 nan 0.000 0.292 246 P C -0.932 176.404 177.300 0.060 0.000 1.283 246 P CA -0.692 62.490 63.100 0.137 0.000 0.835 246 P CB 1.388 33.191 31.700 0.172 0.000 1.017 247 M N 1.433 121.064 119.600 0.052 0.000 2.114 247 M HA 0.177 4.658 4.480 0.002 0.000 0.293 247 M C 2.132 178.443 176.300 0.020 0.000 1.201 247 M CA 0.108 55.413 55.300 0.009 0.000 1.107 247 M CB -0.778 31.816 32.600 -0.010 0.000 1.405 247 M HN 0.572 nan 8.290 nan 0.000 0.486 248 G N 0.750 109.547 108.800 -0.005 0.000 2.513 248 G HA2 -0.217 3.744 3.960 0.002 0.000 0.219 248 G HA3 -0.217 3.744 3.960 0.002 0.000 0.219 248 G C 1.214 176.139 174.900 0.042 0.000 1.160 248 G CA 0.967 46.075 45.100 0.012 0.000 0.767 248 G HN 0.625 nan 8.290 nan 0.000 0.571 249 M N 0.586 120.215 119.600 0.048 0.000 2.428 249 M HA 0.326 4.807 4.480 0.002 0.000 0.239 249 M C 2.448 178.828 176.300 0.132 0.000 1.121 249 M CA 0.347 55.692 55.300 0.074 0.000 1.019 249 M CB 0.707 33.315 32.600 0.012 0.000 1.485 249 M HN 0.290 nan 8.290 nan 0.000 0.484 250 A N 0.470 123.358 122.820 0.113 0.000 2.169 250 A HA 0.064 4.386 4.320 0.002 0.000 0.212 250 A C 0.758 178.412 177.584 0.116 0.000 1.153 250 A CA 0.235 52.345 52.037 0.121 0.000 0.756 250 A CB -0.180 18.886 19.000 0.110 0.000 0.813 250 A HN 0.305 nan 8.150 nan 0.000 0.471 251 K N -0.505 119.958 120.400 0.106 0.000 2.524 251 K HA 0.283 4.604 4.320 0.002 0.000 0.279 251 K C 1.235 177.896 176.600 0.101 0.000 0.993 251 K CA 0.808 57.159 56.287 0.105 0.000 1.030 251 K CB 0.052 32.600 32.500 0.081 0.000 0.891 251 K HN 0.566 nan 8.250 nan 0.000 0.488 252 G N 2.170 111.033 108.800 0.104 0.000 2.253 252 G HA2 -0.310 3.651 3.960 0.002 0.000 0.251 252 G HA3 -0.310 3.651 3.960 0.002 0.000 0.251 252 G C 0.704 175.636 174.900 0.054 0.000 0.998 252 G CA 0.317 45.465 45.100 0.080 0.000 0.621 252 G HN 0.601 nan 8.290 nan 0.000 0.524 253 L N -0.489 120.762 121.223 0.048 0.000 1.989 253 L HA 0.205 4.547 4.340 0.002 0.000 0.211 253 L C 1.167 178.003 176.870 -0.057 0.000 1.071 253 L CA 1.511 56.349 54.840 -0.003 0.000 0.749 253 L CB -0.153 41.904 42.059 -0.003 0.000 0.890 253 L HN 0.315 nan 8.230 nan 0.000 0.431 254 L N -0.417 120.748 121.223 -0.097 0.000 2.334 254 L HA 0.394 4.735 4.340 0.002 0.000 0.275 254 L C -2.162 174.757 176.870 0.081 0.000 1.036 254 L CA -1.758 53.006 54.840 -0.126 0.000 0.807 254 L CB 0.506 42.237 42.059 -0.547 0.000 1.231 254 L HN -0.114 nan 8.230 nan 0.000 0.438 255 P HA 0.023 nan 4.420 nan 0.000 0.265 255 P C -0.268 177.172 177.300 0.233 0.000 1.193 255 P CA 0.015 63.212 63.100 0.162 0.000 0.765 255 P CB 0.525 32.315 31.700 0.151 0.000 0.823 256 D N 1.275 121.773 120.400 0.162 0.000 2.263 256 D HA -0.123 4.518 4.640 0.002 0.000 0.208 256 D C 1.148 177.513 176.300 0.108 0.000 0.971 256 D CA 1.183 55.265 54.000 0.137 0.000 0.867 256 D CB -0.507 40.342 40.800 0.081 0.000 0.929 256 D HN 0.614 nan 8.370 nan 0.000 0.492 257 N N -0.382 118.384 118.700 0.110 0.000 2.314 257 N HA -0.107 4.634 4.740 0.002 0.000 0.200 257 N C 0.568 176.142 175.510 0.106 0.000 1.135 257 N CA -0.363 52.732 53.050 0.075 0.000 0.835 257 N CB 0.031 38.541 38.487 0.038 0.000 0.989 257 N HN 0.091 nan 8.380 nan 0.000 0.478 258 H N 2.718 121.855 119.070 0.112 0.000 3.001 258 H HA 0.035 4.592 4.556 0.002 0.000 0.334 258 H C -1.199 174.193 175.328 0.107 0.000 1.034 258 H CA -0.686 55.454 56.048 0.154 0.000 1.420 258 H CB 1.442 31.402 29.762 0.329 0.000 1.405 258 H HN 0.180 nan 8.280 nan 0.000 0.593 259 P HA -0.123 nan 4.420 nan 0.000 0.222 259 P C 0.516 177.886 177.300 0.117 0.000 1.147 259 P CA 1.222 64.316 63.100 -0.010 0.000 0.790 259 P CB 0.243 31.885 31.700 -0.098 0.000 0.780 260 Q N -0.585 119.461 119.800 0.411 0.000 2.360 260 Q HA 0.107 4.448 4.340 0.002 0.000 0.202 260 Q C 0.750 176.754 176.000 0.007 0.000 0.915 260 Q CA -0.128 55.860 55.803 0.308 0.000 0.943 260 Q CB 0.067 29.091 28.738 0.476 0.000 1.064 260 Q HN 0.076 nan 8.270 nan 0.000 0.511 261 S N 0.226 115.800 115.700 -0.210 0.000 2.533 261 S HA 0.295 4.766 4.470 0.002 0.000 0.282 261 S C 0.527 174.866 174.600 -0.434 0.000 1.304 261 S CA -0.122 57.592 58.200 -0.809 0.000 1.063 261 S CB 0.933 63.812 63.200 -0.534 0.000 0.881 261 S HN 0.360 nan 8.310 nan 0.000 0.493 262 A N 4.456 127.006 122.820 -0.449 0.000 2.535 262 A HA 0.612 4.933 4.320 0.002 0.000 0.273 262 A C 1.803 179.260 177.584 -0.213 0.000 1.267 262 A CA 0.414 52.292 52.037 -0.264 0.000 0.940 262 A CB -0.564 18.308 19.000 -0.213 0.000 1.101 262 A HN 1.078 nan 8.150 nan 0.000 0.521 263 A N 0.323 122.997 122.820 -0.244 0.000 1.917 263 A HA 0.061 4.382 4.320 0.002 0.000 0.219 263 A C 2.153 179.669 177.584 -0.113 0.000 1.182 263 A CA 1.891 53.833 52.037 -0.160 0.000 0.633 263 A CB -0.600 18.314 19.000 -0.143 0.000 0.819 263 A HN 1.204 nan 8.150 nan 0.000 0.448 264 A N -2.093 120.659 122.820 -0.113 0.000 2.259 264 A HA 0.303 4.624 4.320 0.002 0.000 0.208 264 A C 1.352 178.883 177.584 -0.087 0.000 1.201 264 A CA 1.419 53.404 52.037 -0.088 0.000 0.824 264 A CB -0.436 18.516 19.000 -0.081 0.000 0.838 264 A HN 0.398 nan 8.150 nan 0.000 0.485 265 T N -1.376 113.123 114.554 -0.092 0.000 3.633 265 T HA 0.193 4.544 4.350 0.002 0.000 0.278 265 T C 1.132 175.814 174.700 -0.030 0.000 0.991 265 T CA -0.289 61.773 62.100 -0.063 0.000 1.036 265 T CB -0.523 68.291 68.868 -0.090 0.000 1.148 265 T HN 0.517 nan 8.240 nan 0.000 0.501 266 R N 0.748 121.213 120.500 -0.060 0.000 2.080 266 R HA -0.070 4.271 4.340 0.002 0.000 0.236 266 R C 2.411 178.661 176.300 -0.083 0.000 1.137 266 R CA 2.099 58.150 56.100 -0.081 0.000 0.943 266 R CB -0.528 29.714 30.300 -0.098 0.000 0.846 266 R HN 0.468 nan 8.270 nan 0.000 0.431 267 A N 0.515 123.299 122.820 -0.061 0.000 1.873 267 A HA -0.247 4.075 4.320 0.002 0.000 0.218 267 A C 2.087 179.657 177.584 -0.024 0.000 1.193 267 A CA 1.722 53.718 52.037 -0.067 0.000 0.629 267 A CB -0.982 18.002 19.000 -0.026 0.000 0.826 267 A HN 0.567 nan 8.150 nan 0.000 0.447 268 F N 0.658 120.559 119.950 -0.083 0.000 2.134 268 F HA -0.033 4.494 4.527 0.001 0.000 0.299 268 F C 2.559 178.362 175.800 0.005 0.000 1.097 268 F CA 1.183 59.159 58.000 -0.040 0.000 1.264 268 F CB -0.394 38.576 39.000 -0.048 0.000 1.001 268 F HN 0.264 nan 8.300 nan 0.000 0.479 269 A N 0.681 123.556 122.820 0.091 0.000 1.858 269 A HA -0.155 4.166 4.320 0.002 0.000 0.216 269 A C 2.285 179.890 177.584 0.035 0.000 1.190 269 A CA 1.944 54.031 52.037 0.083 0.000 0.617 269 A CB -1.200 17.811 19.000 0.019 0.000 0.827 269 A HN 0.468 nan 8.150 nan 0.000 0.443 270 L N -0.957 120.175 121.223 -0.151 0.000 2.056 270 L HA -0.155 4.186 4.340 0.002 0.000 0.207 270 L C 3.086 179.789 176.870 -0.278 0.000 1.078 270 L CA 1.053 55.672 54.840 -0.367 0.000 0.749 270 L CB -0.682 40.873 42.059 -0.840 0.000 0.901 270 L HN 0.444 nan 8.230 nan 0.000 0.433 271 A N -0.681 121.988 122.820 -0.252 0.000 1.933 271 A HA -0.173 4.148 4.320 0.002 0.000 0.218 271 A C 2.155 179.642 177.584 -0.161 0.000 1.175 271 A CA 1.305 53.236 52.037 -0.177 0.000 0.628 271 A CB -0.192 18.703 19.000 -0.174 0.000 0.814 271 A HN 0.421 nan 8.150 nan 0.000 0.444 272 Q N -0.704 118.957 119.800 -0.232 0.000 2.319 272 Q HA 0.093 4.434 4.340 0.002 0.000 0.209 272 Q C 1.074 176.944 176.000 -0.216 0.000 0.884 272 Q CA 0.504 56.158 55.803 -0.249 0.000 0.938 272 Q CB -0.671 27.785 28.738 -0.470 0.000 1.098 272 Q HN 0.839 nan 8.270 nan 0.000 0.517 273 C N 1.518 120.759 119.300 -0.098 0.000 2.700 273 C HA 0.239 4.700 4.460 0.002 0.000 0.397 273 C C 1.491 176.356 174.990 -0.209 0.000 1.301 273 C CA -0.220 58.681 59.018 -0.195 0.000 2.219 273 C CB 0.641 28.415 27.740 0.057 0.000 2.699 273 C HN 0.478 nan 8.230 nan 0.000 0.669 274 D N 0.684 120.921 120.400 -0.272 0.000 2.525 274 D HA 0.062 4.703 4.640 0.002 0.000 0.248 274 D C 0.237 176.426 176.300 -0.185 0.000 1.000 274 D CA 0.358 54.232 54.000 -0.210 0.000 0.923 274 D CB -0.293 40.373 40.800 -0.222 0.000 1.101 274 D HN 0.473 nan 8.370 nan 0.000 0.493 275 V N 1.015 120.833 119.914 -0.160 0.000 2.417 275 V HA 0.363 4.484 4.120 0.002 0.000 0.291 275 V C -0.488 175.579 176.094 -0.045 0.000 1.024 275 V CA -1.107 61.122 62.300 -0.119 0.000 0.861 275 V CB 1.810 33.586 31.823 -0.078 0.000 0.985 275 V HN 0.440 nan 8.190 nan 0.000 0.436 276 C N 6.280 125.548 119.300 -0.053 0.000 2.340 276 C HA 0.723 5.184 4.460 0.002 0.000 0.323 276 C C -0.234 174.858 174.990 0.170 0.000 1.260 276 C CA -0.327 58.758 59.018 0.111 0.000 1.464 276 C CB 0.500 28.366 27.740 0.210 0.000 2.156 276 C HN 0.697 nan 8.230 nan 0.000 0.476 277 V N 8.283 128.296 119.914 0.164 0.000 2.334 277 V HA 0.305 4.426 4.120 0.002 0.000 0.267 277 V C 0.112 176.295 176.094 0.149 0.000 1.040 277 V CA -0.135 62.248 62.300 0.139 0.000 0.866 277 V CB 0.864 32.749 31.823 0.103 0.000 1.019 277 V HN 0.743 nan 8.190 nan 0.000 0.468 278 L N 6.652 127.957 121.223 0.138 0.000 2.261 278 L HA 0.509 4.850 4.340 0.002 0.000 0.289 278 L C -0.251 176.658 176.870 0.065 0.000 1.059 278 L CA -0.002 54.898 54.840 0.100 0.000 0.816 278 L CB 0.651 42.741 42.059 0.052 0.000 1.191 278 L HN 0.502 nan 8.230 nan 0.000 0.431 279 I N 3.496 124.105 120.570 0.065 0.000 2.371 279 I HA 0.279 4.450 4.170 0.002 0.000 0.282 279 I C 0.978 177.125 176.117 0.049 0.000 1.031 279 I CA -0.439 60.891 61.300 0.050 0.000 1.180 279 I CB 1.268 39.295 38.000 0.045 0.000 1.336 279 I HN 0.859 nan 8.210 nan 0.000 0.467 280 G N 4.942 113.767 108.800 0.041 0.000 2.295 280 G HA2 -0.079 3.882 3.960 0.002 0.000 0.287 280 G HA3 -0.079 3.882 3.960 0.002 0.000 0.287 280 G C -0.002 174.918 174.900 0.034 0.000 1.055 280 G CA 0.275 45.402 45.100 0.044 0.000 0.922 280 G HN 0.975 nan 8.290 nan 0.000 0.503 281 A N -0.092 122.735 122.820 0.013 0.000 2.402 281 A HA 0.816 5.137 4.320 0.002 0.000 0.291 281 A C 0.142 177.703 177.584 -0.039 0.000 1.051 281 A CA -0.646 51.388 52.037 -0.005 0.000 0.716 281 A CB 1.138 20.151 19.000 0.022 0.000 1.223 281 A HN 0.480 nan 8.150 nan 0.000 0.425 282 R N 1.018 121.478 120.500 -0.066 0.000 2.490 282 R HA 0.327 4.668 4.340 0.002 0.000 0.278 282 R C -0.309 175.921 176.300 -0.117 0.000 1.069 282 R CA -0.738 55.309 56.100 -0.089 0.000 1.080 282 R CB 0.888 31.140 30.300 -0.080 0.000 1.030 282 R HN 0.526 nan 8.270 nan 0.000 0.491 283 L N 4.679 125.811 121.223 -0.152 0.000 2.672 283 L HA 0.043 4.384 4.340 0.002 0.000 0.238 283 L C -0.126 176.656 176.870 -0.147 0.000 1.392 283 L CA 0.155 54.877 54.840 -0.197 0.000 1.238 283 L CB -1.418 40.429 42.059 -0.353 0.000 1.548 283 L HN 0.610 nan 8.230 nan 0.000 0.423 284 N N -1.403 117.187 118.700 -0.183 0.000 2.752 284 N HA 0.093 4.834 4.740 0.002 0.000 0.316 284 N C 1.214 176.357 175.510 -0.611 0.000 1.343 284 N CA -0.144 52.764 53.050 -0.236 0.000 0.875 284 N CB -0.503 37.959 38.487 -0.042 0.000 1.120 284 N HN 0.313 nan 8.380 nan 0.000 0.562 285 W N -0.576 120.371 121.300 -0.588 0.000 2.374 285 W HA -0.007 4.654 4.660 0.001 0.000 0.288 285 W C 1.020 177.429 176.519 -0.183 0.000 1.218 285 W CA 0.331 57.413 57.345 -0.439 0.000 1.245 285 W CB -1.204 28.225 29.460 -0.052 0.000 1.126 285 W HN 0.284 nan 8.180 nan 0.000 0.545 286 L N 0.846 121.419 121.223 -1.084 0.000 2.191 286 L HA -0.157 4.185 4.340 0.002 0.000 0.212 286 L C 2.336 178.986 176.870 -0.366 0.000 1.103 286 L CA 1.103 55.385 54.840 -0.929 0.000 0.769 286 L CB -0.497 41.029 42.059 -0.888 0.000 0.908 286 L HN -0.092 nan 8.230 nan 0.000 0.438 287 M N -0.911 118.559 119.600 -0.218 0.000 2.475 287 M HA 0.120 4.601 4.480 0.002 0.000 0.283 287 M C 0.170 176.613 176.300 0.237 0.000 1.165 287 M CA 0.114 55.460 55.300 0.077 0.000 0.976 287 M CB 0.503 33.194 32.600 0.152 0.000 1.428 287 M HN 0.053 nan 8.290 nan 0.000 0.495 288 Q N 0.026 119.862 119.800 0.059 0.000 2.461 288 Q HA -0.213 4.128 4.340 0.002 0.000 0.273 288 Q C -0.069 176.075 176.000 0.240 0.000 1.163 288 Q CA 0.838 56.748 55.803 0.179 0.000 0.929 288 Q CB -2.564 26.332 28.738 0.264 0.000 1.334 288 Q HN 0.595 nan 8.270 nan 0.000 0.499 289 H N -3.716 115.437 119.070 0.139 0.000 2.921 289 H HA -0.242 4.315 4.556 0.002 0.000 0.281 289 H C 1.254 176.519 175.328 -0.106 0.000 1.165 289 H CA 1.662 57.722 56.048 0.021 0.000 1.151 289 H CB -1.743 28.046 29.762 0.045 0.000 1.311 289 H HN 1.005 nan 8.280 nan 0.000 0.361 290 G N 0.080 108.795 108.800 -0.141 0.000 2.179 290 G HA2 -0.332 3.629 3.960 0.002 0.000 0.257 290 G HA3 -0.332 3.629 3.960 0.002 0.000 0.257 290 G C 0.178 174.881 174.900 -0.328 0.000 1.010 290 G CA 1.152 45.820 45.100 -0.720 0.000 0.736 290 G HN 0.574 nan 8.290 nan 0.000 0.513 291 K N -0.908 119.556 120.400 0.106 0.000 2.400 291 K HA 0.719 5.041 4.320 0.002 0.000 0.246 291 K C 0.768 177.556 176.600 0.313 0.000 0.995 291 K CA -0.207 56.193 56.287 0.188 0.000 0.840 291 K CB 2.009 34.593 32.500 0.141 0.000 1.293 291 K HN 1.366 nan 8.250 nan 0.000 0.445 292 G N 1.235 110.166 108.800 0.218 0.000 2.632 292 G HA2 -0.326 3.635 3.960 0.002 0.000 0.224 292 G HA3 -0.326 3.635 3.960 0.002 0.000 0.224 292 G C 0.385 175.390 174.900 0.176 0.000 1.341 292 G CA 0.300 45.506 45.100 0.177 0.000 0.880 292 G HN 0.752 nan 8.290 nan 0.000 0.566 293 K N -1.279 119.188 120.400 0.111 0.000 2.288 293 K HA 0.047 4.368 4.320 0.002 0.000 0.201 293 K C 2.177 178.787 176.600 0.018 0.000 1.048 293 K CA 2.119 58.444 56.287 0.063 0.000 0.956 293 K CB -0.438 32.085 32.500 0.038 0.000 0.746 293 K HN 0.435 nan 8.250 nan 0.000 0.461 294 T N 0.722 115.275 114.554 -0.002 0.000 2.737 294 T HA -0.152 4.199 4.350 0.002 0.000 0.269 294 T C 0.278 174.734 174.700 -0.407 0.000 1.040 294 T CA 1.642 63.609 62.100 -0.221 0.000 1.142 294 T CB -0.209 68.496 68.868 -0.270 0.000 0.861 294 T HN 0.520 nan 8.240 nan 0.000 0.456 295 W N 0.565 121.881 121.300 0.027 0.000 2.862 295 W HA 0.528 5.189 4.660 0.002 0.000 0.426 295 W C 1.300 177.812 176.519 -0.012 0.000 0.950 295 W CA -0.480 56.875 57.345 0.017 0.000 2.150 295 W CB -0.261 29.234 29.460 0.058 0.000 1.161 295 W HN 0.284 nan 8.180 nan 0.000 0.696 296 G N 1.479 110.342 108.800 0.103 0.000 2.225 296 G HA2 -0.361 3.600 3.960 0.002 0.000 0.267 296 G HA3 -0.361 3.600 3.960 0.002 0.000 0.267 296 G C 0.260 175.205 174.900 0.075 0.000 1.024 296 G CA 0.378 45.511 45.100 0.054 0.000 0.784 296 G HN 0.392 nan 8.290 nan 0.000 0.507 297 D N -0.495 119.974 120.400 0.114 0.000 2.708 297 D HA -0.168 4.473 4.640 0.002 0.000 0.236 297 D C 0.614 176.959 176.300 0.076 0.000 1.146 297 D CA 2.000 56.057 54.000 0.096 0.000 0.662 297 D CB -1.012 39.826 40.800 0.062 0.000 1.059 297 D HN 1.121 nan 8.370 nan 0.000 0.428 298 E N -1.162 119.095 120.200 0.093 0.000 2.408 298 E HA 0.524 4.875 4.350 0.002 0.000 0.275 298 E C -0.812 175.812 176.600 0.040 0.000 0.935 298 E CA -1.192 55.237 56.400 0.049 0.000 0.775 298 E CB 1.626 31.338 29.700 0.021 0.000 1.277 298 E HN -0.025 nan 8.360 nan 0.000 0.455 299 L N 2.095 123.317 121.223 -0.001 0.000 2.315 299 L HA 0.292 4.633 4.340 0.002 0.000 0.283 299 L C -0.563 176.238 176.870 -0.115 0.000 1.089 299 L CA -0.269 54.553 54.840 -0.030 0.000 0.833 299 L CB 0.112 42.165 42.059 -0.011 0.000 1.170 299 L HN 0.422 nan 8.230 nan 0.000 0.442 300 K N 4.399 124.632 120.400 -0.280 0.000 2.120 300 K HA 0.229 4.550 4.320 0.002 0.000 0.245 300 K C -0.331 175.974 176.600 -0.492 0.000 1.024 300 K CA -0.336 55.670 56.287 -0.470 0.000 0.906 300 K CB 0.391 32.421 32.500 -0.783 0.000 1.051 300 K HN 0.483 nan 8.250 nan 0.000 0.491 301 K N 2.181 122.359 120.400 -0.371 0.000 2.250 301 K HA 0.154 4.475 4.320 0.002 0.000 0.285 301 K C -0.741 175.705 176.600 -0.255 0.000 1.097 301 K CA -0.173 55.977 56.287 -0.228 0.000 0.913 301 K CB 0.108 32.529 32.500 -0.132 0.000 1.179 301 K HN 0.305 nan 8.250 nan 0.000 0.462 302 Y N 1.258 121.521 120.300 -0.063 0.000 2.327 302 Y HA 0.142 4.693 4.550 0.002 0.000 0.336 302 Y C 0.480 176.359 175.900 -0.034 0.000 1.035 302 Y CA -0.763 57.301 58.100 -0.060 0.000 1.165 302 Y CB 1.050 39.449 38.460 -0.103 0.000 1.181 302 Y HN 0.181 nan 8.280 nan 0.000 0.494 303 V N 4.335 124.334 119.914 0.141 0.000 2.439 303 V HA 0.360 4.481 4.120 0.002 0.000 0.282 303 V C -0.378 175.774 176.094 0.096 0.000 1.039 303 V CA -0.784 61.571 62.300 0.092 0.000 0.913 303 V CB 1.389 33.250 31.823 0.064 0.000 0.983 303 V HN 0.737 nan 8.190 nan 0.000 0.460 304 Q N 3.925 123.758 119.800 0.055 0.000 2.285 304 Q HA 0.606 4.947 4.340 0.002 0.000 0.269 304 Q C -1.611 174.401 176.000 0.021 0.000 1.030 304 Q CA -0.552 55.269 55.803 0.030 0.000 0.788 304 Q CB 2.063 30.796 28.738 -0.008 0.000 1.266 304 Q HN 0.757 nan 8.270 nan 0.000 0.438 305 I N 3.499 124.083 120.570 0.023 0.000 2.330 305 I HA 0.458 4.629 4.170 0.002 0.000 0.289 305 I C -0.689 175.438 176.117 0.017 0.000 1.001 305 I CA -0.364 60.948 61.300 0.021 0.000 1.193 305 I CB 1.340 39.356 38.000 0.025 0.000 1.345 305 I HN 0.564 nan 8.210 nan 0.000 0.461 306 D N 5.081 125.489 120.400 0.012 0.000 2.717 306 D HA 0.225 4.867 4.640 0.002 0.000 0.223 306 D C 0.123 176.430 176.300 0.012 0.000 1.240 306 D CA -0.496 53.510 54.000 0.010 0.000 0.801 306 D CB 2.863 43.660 40.800 -0.005 0.000 1.556 306 D HN 0.471 nan 8.370 nan 0.000 0.462 307 I N 1.409 121.989 120.570 0.017 0.000 2.761 307 I HA -0.094 4.077 4.170 0.002 0.000 0.261 307 I C 0.504 176.627 176.117 0.010 0.000 1.198 307 I CA 0.790 62.102 61.300 0.020 0.000 1.482 307 I CB 0.298 38.318 38.000 0.033 0.000 1.100 307 I HN 0.193 nan 8.210 nan 0.000 0.445 308 Q N 0.587 120.387 119.800 0.000 0.000 2.421 308 Q HA 0.337 4.678 4.340 0.002 0.000 0.242 308 Q C 0.778 176.773 176.000 -0.009 0.000 1.024 308 Q CA 0.317 56.116 55.803 -0.007 0.000 0.891 308 Q CB 1.417 30.144 28.738 -0.018 0.000 1.222 308 Q HN 0.353 nan 8.270 nan 0.000 0.483 309 A N 4.192 127.009 122.820 -0.004 0.000 1.892 309 A HA -0.219 4.102 4.320 0.002 0.000 0.218 309 A C 1.450 179.027 177.584 -0.011 0.000 1.188 309 A CA 1.973 54.006 52.037 -0.006 0.000 0.631 309 A CB -0.646 18.353 19.000 -0.002 0.000 0.822 309 A HN 0.892 nan 8.150 nan 0.000 0.447 310 N N -0.218 118.474 118.700 -0.012 0.000 2.449 310 N HA -0.063 4.678 4.740 0.002 0.000 0.191 310 N C 0.971 176.468 175.510 -0.022 0.000 1.161 310 N CA 1.210 54.251 53.050 -0.015 0.000 0.863 310 N CB -0.083 38.397 38.487 -0.013 0.000 0.980 310 N HN 0.484 nan 8.380 nan 0.000 0.458 311 E N 0.306 120.491 120.200 -0.025 0.000 2.208 311 E HA 0.019 4.370 4.350 0.002 0.000 0.193 311 E C 0.326 176.900 176.600 -0.043 0.000 0.988 311 E CA 0.388 56.767 56.400 -0.034 0.000 0.828 311 E CB -0.116 29.561 29.700 -0.037 0.000 0.763 311 E HN 0.238 nan 8.360 nan 0.000 0.478 312 M N 1.554 121.132 119.600 -0.036 0.000 2.248 312 M HA 0.002 4.483 4.480 0.002 0.000 0.345 312 M C -0.108 176.166 176.300 -0.043 0.000 1.243 312 M CA 0.720 55.995 55.300 -0.041 0.000 1.090 312 M CB 0.084 32.669 32.600 -0.026 0.000 1.683 312 M HN 0.032 nan 8.290 nan 0.000 0.450 313 D N 0.309 120.675 120.400 -0.057 0.000 2.945 313 D HA -0.155 4.486 4.640 0.002 0.000 0.225 313 D C 1.116 177.385 176.300 -0.050 0.000 1.158 313 D CA 1.260 55.228 54.000 -0.053 0.000 0.805 313 D CB -1.276 39.505 40.800 -0.032 0.000 1.098 313 D HN 0.816 nan 8.370 nan 0.000 0.426 314 S N -1.499 114.167 115.700 -0.057 0.000 2.406 314 S HA -0.056 4.415 4.470 0.002 0.000 0.228 314 S C 1.466 176.046 174.600 -0.033 0.000 1.020 314 S CA 0.932 59.109 58.200 -0.038 0.000 0.965 314 S CB 0.466 63.647 63.200 -0.032 0.000 0.798 314 S HN 0.394 nan 8.310 nan 0.000 0.488 315 N N -0.452 118.213 118.700 -0.058 0.000 2.663 315 N HA 0.187 4.928 4.740 0.002 0.000 0.250 315 N C -0.279 175.186 175.510 -0.075 0.000 1.043 315 N CA 0.161 53.184 53.050 -0.045 0.000 0.929 315 N CB 0.544 39.021 38.487 -0.016 0.000 1.665 315 N HN 0.265 nan 8.380 nan 0.000 0.484 316 Q N 1.042 120.761 119.800 -0.134 0.000 2.413 316 Q HA 0.495 4.836 4.340 0.002 0.000 0.276 316 Q C -2.694 173.259 176.000 -0.078 0.000 1.099 316 Q CA -1.752 53.988 55.803 -0.105 0.000 0.814 316 Q CB 2.093 30.748 28.738 -0.137 0.000 1.379 316 Q HN 0.027 nan 8.270 nan 0.000 0.436 317 P HA 0.046 nan 4.420 nan 0.000 0.262 317 P C -0.557 176.764 177.300 0.035 0.000 1.182 317 P CA 0.242 63.342 63.100 -0.000 0.000 0.761 317 P CB 0.371 32.077 31.700 0.010 0.000 0.795 318 I N 2.825 123.404 120.570 0.015 0.000 2.312 318 I HA 0.179 4.350 4.170 0.002 0.000 0.290 318 I C 1.372 177.515 176.117 0.044 0.000 1.008 318 I CA -0.520 60.807 61.300 0.044 0.000 1.226 318 I CB 0.690 38.687 38.000 -0.004 0.000 1.371 318 I HN 0.394 nan 8.210 nan 0.000 0.468 319 A N 5.467 128.324 122.820 0.062 0.000 2.014 319 A HA 0.285 4.606 4.320 0.002 0.000 0.218 319 A C 1.159 178.755 177.584 0.021 0.000 1.163 319 A CA 1.164 53.218 52.037 0.028 0.000 0.652 319 A CB 0.114 19.120 19.000 0.011 0.000 0.808 319 A HN 0.756 nan 8.150 nan 0.000 0.449 320 A N 0.399 123.238 122.820 0.031 0.000 2.984 320 A HA 0.584 4.905 4.320 0.002 0.000 0.320 320 A C -3.079 174.520 177.584 0.025 0.000 1.142 320 A CA -1.287 50.764 52.037 0.023 0.000 0.772 320 A CB 0.591 19.605 19.000 0.022 0.000 1.195 320 A HN 0.149 nan 8.150 nan 0.000 0.459 321 P HA 0.348 nan 4.420 nan 0.000 0.282 321 P C -0.485 176.821 177.300 0.010 0.000 1.262 321 P CA 0.026 63.132 63.100 0.010 0.000 0.773 321 P CB 1.683 33.385 31.700 0.002 0.000 0.879 322 V N 5.028 124.949 119.914 0.011 0.000 2.349 322 V HA 0.185 4.306 4.120 0.002 0.000 0.284 322 V C 0.208 176.308 176.094 0.010 0.000 1.014 322 V CA -0.718 61.589 62.300 0.012 0.000 0.826 322 V CB 1.935 33.767 31.823 0.015 0.000 1.009 322 V HN 0.259 nan 8.190 nan 0.000 0.431 323 V N 4.507 124.426 119.914 0.009 0.000 2.370 323 V HA 0.992 5.113 4.120 0.002 0.000 0.279 323 V C 0.705 176.806 176.094 0.012 0.000 1.029 323 V CA 0.495 62.800 62.300 0.009 0.000 0.870 323 V CB 0.871 32.698 31.823 0.006 0.000 0.984 323 V HN 1.120 nan 8.190 nan 0.000 0.451 324 G N 3.880 112.689 108.800 0.015 0.000 2.324 324 G HA2 0.209 4.170 3.960 0.002 0.000 0.293 324 G HA3 0.209 4.170 3.960 0.002 0.000 0.293 324 G C -1.485 173.430 174.900 0.025 0.000 1.297 324 G CA -0.484 44.627 45.100 0.019 0.000 0.853 324 G HN 0.732 nan 8.290 nan 0.000 0.535 325 D N -0.523 119.893 120.400 0.027 0.000 2.341 325 D HA 0.222 4.863 4.640 0.002 0.000 0.245 325 D C 1.317 177.634 176.300 0.028 0.000 1.106 325 D CA -0.538 53.483 54.000 0.035 0.000 0.905 325 D CB 1.915 42.737 40.800 0.037 0.000 1.202 325 D HN 0.298 nan 8.370 nan 0.000 0.426 326 I N 1.306 121.897 120.570 0.035 0.000 2.208 326 I HA -0.291 3.880 4.170 0.002 0.000 0.245 326 I C 2.715 178.839 176.117 0.011 0.000 1.097 326 I CA 1.297 62.612 61.300 0.026 0.000 1.363 326 I CB -0.274 37.747 38.000 0.036 0.000 1.051 326 I HN 0.526 nan 8.210 nan 0.000 0.413 327 K N 0.648 121.051 120.400 0.005 0.000 2.032 327 K HA -0.183 4.138 4.320 0.002 0.000 0.209 327 K C 2.262 178.860 176.600 -0.003 0.000 1.048 327 K CA 1.967 58.250 56.287 -0.007 0.000 0.927 327 K CB -0.023 32.468 32.500 -0.015 0.000 0.712 327 K HN 0.171 nan 8.250 nan 0.000 0.441 328 S N 0.490 116.192 115.700 0.003 0.000 2.356 328 S HA -0.147 4.324 4.470 0.002 0.000 0.223 328 S C 2.042 176.645 174.600 0.005 0.000 1.032 328 S CA 1.226 59.429 58.200 0.004 0.000 1.005 328 S CB -0.311 62.894 63.200 0.008 0.000 0.867 328 S HN 0.534 nan 8.310 nan 0.000 0.449 329 A N 1.086 123.911 122.820 0.008 0.000 1.873 329 A HA -0.008 4.313 4.320 0.002 0.000 0.215 329 A C 2.357 179.945 177.584 0.007 0.000 1.186 329 A CA 1.401 53.444 52.037 0.010 0.000 0.616 329 A CB -0.883 18.125 19.000 0.014 0.000 0.823 329 A HN 0.333 nan 8.150 nan 0.000 0.442 330 V N -0.310 119.607 119.914 0.005 0.000 2.358 330 V HA -0.205 3.916 4.120 0.002 0.000 0.246 330 V C 2.817 178.910 176.094 -0.002 0.000 1.047 330 V CA 2.230 64.531 62.300 0.001 0.000 1.035 330 V CB -0.747 31.073 31.823 -0.006 0.000 0.658 330 V HN 0.679 nan 8.190 nan 0.000 0.452 331 S N -0.226 115.472 115.700 -0.003 0.000 2.365 331 S HA -0.206 4.265 4.470 0.002 0.000 0.225 331 S C 1.967 176.567 174.600 -0.000 0.000 1.039 331 S CA 1.949 60.147 58.200 -0.004 0.000 1.033 331 S CB -0.346 62.852 63.200 -0.005 0.000 0.887 331 S HN 0.506 nan 8.310 nan 0.000 0.447 332 L N 0.500 121.724 121.223 0.002 0.000 2.056 332 L HA -0.061 4.280 4.340 0.002 0.000 0.207 332 L C 2.524 179.397 176.870 0.005 0.000 1.078 332 L CA 0.944 55.786 54.840 0.004 0.000 0.749 332 L CB -0.507 41.555 42.059 0.005 0.000 0.901 332 L HN 0.356 nan 8.230 nan 0.000 0.433 333 L N -0.055 121.172 121.223 0.006 0.000 2.046 333 L HA -0.184 4.157 4.340 0.002 0.000 0.208 333 L C 2.700 179.575 176.870 0.008 0.000 1.077 333 L CA 1.650 56.495 54.840 0.009 0.000 0.747 333 L CB -0.515 41.551 42.059 0.011 0.000 0.896 333 L HN 0.082 nan 8.230 nan 0.000 0.432 334 R N -0.433 120.069 120.500 0.005 0.000 2.083 334 R HA -0.189 4.152 4.340 0.002 0.000 0.237 334 R C 2.263 178.566 176.300 0.005 0.000 1.137 334 R CA 1.963 58.066 56.100 0.004 0.000 0.951 334 R CB -0.309 29.991 30.300 -0.000 0.000 0.851 334 R HN 0.402 nan 8.270 nan 0.000 0.434 335 K N 0.062 120.465 120.400 0.004 0.000 2.057 335 K HA -0.061 4.261 4.320 0.002 0.000 0.206 335 K C 2.156 178.759 176.600 0.006 0.000 1.050 335 K CA 1.247 57.537 56.287 0.004 0.000 0.935 335 K CB -0.135 32.367 32.500 0.003 0.000 0.715 335 K HN 0.145 nan 8.250 nan 0.000 0.439 336 A N 1.249 124.073 122.820 0.006 0.000 1.978 336 A HA -0.115 4.206 4.320 0.002 0.000 0.220 336 A C 1.895 179.484 177.584 0.009 0.000 1.170 336 A CA 1.298 53.340 52.037 0.007 0.000 0.636 336 A CB -0.429 18.575 19.000 0.008 0.000 0.810 336 A HN 0.193 nan 8.150 nan 0.000 0.448 337 L N -0.882 120.347 121.223 0.010 0.000 2.607 337 L HA 0.106 4.447 4.340 0.002 0.000 0.228 337 L C 0.694 177.572 176.870 0.013 0.000 1.123 337 L CA -0.300 54.547 54.840 0.013 0.000 0.890 337 L CB -0.166 41.903 42.059 0.016 0.000 1.103 337 L HN 0.190 nan 8.230 nan 0.000 0.468 338 K N 1.390 121.797 120.400 0.010 0.000 2.440 338 K HA 0.088 4.409 4.320 0.002 0.000 0.275 338 K C 1.219 177.825 176.600 0.011 0.000 1.082 338 K CA 1.149 57.442 56.287 0.010 0.000 1.135 338 K CB -0.071 32.434 32.500 0.008 0.000 0.864 338 K HN 0.247 nan 8.250 nan 0.000 0.479 339 G N 2.126 110.933 108.800 0.013 0.000 2.184 339 G HA2 -0.307 3.654 3.960 0.002 0.000 0.264 339 G HA3 -0.307 3.654 3.960 0.002 0.000 0.264 339 G C 0.280 175.189 174.900 0.015 0.000 0.975 339 G CA 0.163 45.270 45.100 0.013 0.000 0.642 339 G HN 0.985 nan 8.290 nan 0.000 0.536 340 A N 0.527 123.357 122.820 0.016 0.000 2.386 340 A HA 0.655 4.976 4.320 0.002 0.000 0.248 340 A C -0.947 176.650 177.584 0.022 0.000 1.082 340 A CA -0.404 51.644 52.037 0.018 0.000 0.789 340 A CB 0.003 19.014 19.000 0.018 0.000 1.025 340 A HN 0.255 nan 8.150 nan 0.000 0.490 341 P HA 0.134 nan 4.420 nan 0.000 0.267 341 P C -0.220 177.103 177.300 0.038 0.000 1.200 341 P CA 0.065 63.182 63.100 0.028 0.000 0.772 341 P CB 0.399 32.114 31.700 0.026 0.000 0.855 342 K N 1.034 121.461 120.400 0.045 0.000 2.138 342 K HA 0.462 4.783 4.320 0.002 0.000 0.251 342 K C 0.399 177.044 176.600 0.075 0.000 1.015 342 K CA -0.621 55.703 56.287 0.060 0.000 0.917 342 K CB 0.353 32.890 32.500 0.062 0.000 1.021 342 K HN 0.536 nan 8.250 nan 0.000 0.485 343 A N 1.497 124.378 122.820 0.102 0.000 2.507 343 A HA -0.071 4.251 4.320 0.002 0.000 0.235 343 A C -0.024 177.647 177.584 0.145 0.000 1.070 343 A CA -0.106 52.016 52.037 0.140 0.000 0.768 343 A CB 0.032 19.161 19.000 0.216 0.000 1.011 343 A HN 0.749 nan 8.150 nan 0.000 0.502 344 D N 1.433 121.929 120.400 0.161 0.000 2.487 344 D HA 0.248 4.889 4.640 0.002 0.000 0.243 344 D C 1.227 177.634 176.300 0.177 0.000 1.154 344 D CA 0.898 54.988 54.000 0.149 0.000 0.876 344 D CB 0.845 41.729 40.800 0.140 0.000 1.161 344 D HN 0.545 nan 8.370 nan 0.000 0.478 345 A N 4.133 127.023 122.820 0.116 0.000 2.019 345 A HA -0.187 4.134 4.320 0.002 0.000 0.219 345 A C 1.936 179.577 177.584 0.095 0.000 1.164 345 A CA 1.591 53.681 52.037 0.089 0.000 0.644 345 A CB -0.403 18.632 19.000 0.058 0.000 0.805 345 A HN 0.686 nan 8.150 nan 0.000 0.449 346 E N -0.692 119.582 120.200 0.124 0.000 2.077 346 E HA -0.179 4.172 4.350 0.002 0.000 0.193 346 E C 1.761 178.484 176.600 0.205 0.000 0.989 346 E CA 1.425 57.905 56.400 0.135 0.000 0.800 346 E CB -0.304 29.476 29.700 0.134 0.000 0.746 346 E HN 0.789 nan 8.360 nan 0.000 0.452 347 W N 0.824 122.150 121.300 0.045 0.000 2.380 347 W HA -0.200 4.461 4.660 0.001 0.000 0.317 347 W C 2.047 178.603 176.519 0.062 0.000 1.196 347 W CA 2.213 59.595 57.345 0.061 0.000 1.307 347 W CB -0.663 28.826 29.460 0.050 0.000 1.157 347 W HN 0.230 nan 8.180 nan 0.000 0.483 348 T N -1.457 113.066 114.554 -0.052 0.000 2.788 348 T HA -0.104 4.247 4.350 0.002 0.000 0.268 348 T C 1.991 176.598 174.700 -0.155 0.000 1.044 348 T CA 1.752 63.737 62.100 -0.191 0.000 1.139 348 T CB -1.307 67.549 68.868 -0.020 0.000 0.867 348 T HN 0.173 nan 8.240 nan 0.000 0.454 349 G N 1.198 109.960 108.800 -0.064 0.000 2.422 349 G HA2 0.088 4.049 3.960 0.002 0.000 0.218 349 G HA3 0.088 4.049 3.960 0.002 0.000 0.218 349 G C 1.926 176.771 174.900 -0.092 0.000 1.146 349 G CA 0.814 45.880 45.100 -0.058 0.000 0.769 349 G HN 0.756 nan 8.290 nan 0.000 0.547 350 A N 0.637 123.402 122.820 -0.091 0.000 1.902 350 A HA 0.094 4.415 4.320 0.002 0.000 0.217 350 A C 2.427 179.876 177.584 -0.225 0.000 1.181 350 A CA 1.244 53.211 52.037 -0.115 0.000 0.623 350 A CB -0.376 18.624 19.000 0.001 0.000 0.818 350 A HN 0.351 nan 8.150 nan 0.000 0.443 351 L N -1.086 119.949 121.223 -0.315 0.000 2.056 351 L HA -0.152 4.189 4.340 0.002 0.000 0.207 351 L C 2.595 179.324 176.870 -0.235 0.000 1.078 351 L CA 1.732 56.374 54.840 -0.330 0.000 0.749 351 L CB -0.464 41.308 42.059 -0.479 0.000 0.901 351 L HN 0.323 nan 8.230 nan 0.000 0.433 352 K N 0.938 121.221 120.400 -0.195 0.000 2.097 352 K HA -0.111 4.210 4.320 0.002 0.000 0.206 352 K C 2.040 178.565 176.600 -0.126 0.000 1.049 352 K CA 1.535 57.739 56.287 -0.139 0.000 0.933 352 K CB -0.353 32.086 32.500 -0.102 0.000 0.717 352 K HN 0.209 nan 8.250 nan 0.000 0.442 353 A N 0.822 123.563 122.820 -0.132 0.000 1.940 353 A HA -0.190 4.131 4.320 0.002 0.000 0.219 353 A C 1.952 179.451 177.584 -0.142 0.000 1.176 353 A CA 1.877 53.841 52.037 -0.122 0.000 0.631 353 A CB -0.413 18.516 19.000 -0.118 0.000 0.814 353 A HN 0.364 nan 8.150 nan 0.000 0.446 354 K N -0.597 119.690 120.400 -0.189 0.000 2.103 354 K HA 0.001 4.322 4.320 0.002 0.000 0.204 354 K C 1.888 178.399 176.600 -0.148 0.000 1.052 354 K CA 1.141 57.307 56.287 -0.201 0.000 0.945 354 K CB -0.293 32.030 32.500 -0.295 0.000 0.722 354 K HN 0.294 nan 8.250 nan 0.000 0.443 355 V N 2.343 122.173 119.914 -0.141 0.000 2.287 355 V HA -0.275 3.846 4.120 0.002 0.000 0.248 355 V C 1.592 177.632 176.094 -0.090 0.000 1.053 355 V CA 2.011 64.243 62.300 -0.113 0.000 1.027 355 V CB -0.443 31.309 31.823 -0.119 0.000 0.646 355 V HN 0.286 nan 8.190 nan 0.000 0.447 356 D N 0.564 120.912 120.400 -0.087 0.000 2.117 356 D HA -0.114 4.527 4.640 0.002 0.000 0.197 356 D C 2.195 178.456 176.300 -0.064 0.000 0.987 356 D CA 1.645 55.604 54.000 -0.068 0.000 0.829 356 D CB -0.740 40.021 40.800 -0.065 0.000 0.961 356 D HN 0.463 nan 8.370 nan 0.000 0.460 357 G N 0.879 109.633 108.800 -0.076 0.000 2.421 357 G HA2 -0.276 3.685 3.960 0.002 0.000 0.216 357 G HA3 -0.276 3.685 3.960 0.002 0.000 0.216 357 G C 1.628 176.491 174.900 -0.062 0.000 1.171 357 G CA 0.624 45.682 45.100 -0.069 0.000 0.775 357 G HN 0.168 nan 8.290 nan 0.000 0.543 358 N N 0.675 119.334 118.700 -0.070 0.000 2.188 358 N HA -0.031 4.710 4.740 0.002 0.000 0.184 358 N C 2.099 177.582 175.510 -0.046 0.000 1.018 358 N CA 0.843 53.858 53.050 -0.058 0.000 0.858 358 N CB -0.229 38.218 38.487 -0.066 0.000 0.989 358 N HN 0.364 nan 8.380 nan 0.000 0.426 359 K N 0.585 120.957 120.400 -0.047 0.000 2.097 359 K HA 0.070 4.391 4.320 0.002 0.000 0.205 359 K C 1.985 178.567 176.600 -0.029 0.000 1.050 359 K CA 0.996 57.261 56.287 -0.036 0.000 0.938 359 K CB -0.070 32.407 32.500 -0.038 0.000 0.718 359 K HN 0.123 nan 8.250 nan 0.000 0.442 360 A N 1.954 124.755 122.820 -0.032 0.000 1.902 360 A HA -0.200 4.121 4.320 0.002 0.000 0.217 360 A C 1.876 179.446 177.584 -0.022 0.000 1.181 360 A CA 1.512 53.533 52.037 -0.026 0.000 0.623 360 A CB -0.263 18.719 19.000 -0.030 0.000 0.818 360 A HN 0.187 nan 8.150 nan 0.000 0.443 361 K N -0.924 119.461 120.400 -0.025 0.000 2.057 361 K HA -0.103 4.218 4.320 0.002 0.000 0.207 361 K C 1.887 178.479 176.600 -0.013 0.000 1.049 361 K CA 1.309 57.584 56.287 -0.020 0.000 0.931 361 K CB -0.345 32.141 32.500 -0.024 0.000 0.714 361 K HN 0.372 nan 8.250 nan 0.000 0.440 362 L N 1.242 122.456 121.223 -0.014 0.000 2.046 362 L HA -0.106 4.235 4.340 0.002 0.000 0.208 362 L C 2.180 179.049 176.870 -0.001 0.000 1.077 362 L CA 1.716 56.552 54.840 -0.006 0.000 0.747 362 L CB -0.821 41.233 42.059 -0.008 0.000 0.896 362 L HN 0.135 nan 8.230 nan 0.000 0.432 363 A N -0.444 122.372 122.820 -0.006 0.000 1.892 363 A HA -0.156 4.165 4.320 0.002 0.000 0.218 363 A C 2.382 179.965 177.584 -0.001 0.000 1.188 363 A CA 1.834 53.869 52.037 -0.003 0.000 0.631 363 A CB -1.644 17.352 19.000 -0.007 0.000 0.822 363 A HN 0.524 nan 8.150 nan 0.000 0.447 364 G N -0.469 108.328 108.800 -0.004 0.000 2.446 364 G HA2 -0.270 3.691 3.960 0.002 0.000 0.217 364 G HA3 -0.270 3.691 3.960 0.002 0.000 0.217 364 G C 1.683 176.584 174.900 0.003 0.000 1.168 364 G CA 1.190 46.289 45.100 -0.002 0.000 0.771 364 G HN 0.594 nan 8.290 nan 0.000 0.551 365 K N -0.370 120.033 120.400 0.005 0.000 2.057 365 K HA 0.043 4.364 4.320 0.002 0.000 0.207 365 K C 2.630 179.239 176.600 0.015 0.000 1.049 365 K CA 1.243 57.537 56.287 0.012 0.000 0.931 365 K CB -0.222 32.288 32.500 0.016 0.000 0.714 365 K HN 0.309 nan 8.250 nan 0.000 0.440 366 M N 0.442 120.050 119.600 0.014 0.000 2.319 366 M HA -0.095 4.386 4.480 0.002 0.000 0.265 366 M C 2.038 178.344 176.300 0.010 0.000 1.068 366 M CA 1.458 56.768 55.300 0.015 0.000 1.118 366 M CB -0.303 32.306 32.600 0.016 0.000 1.395 366 M HN 0.238 nan 8.290 nan 0.000 0.435 367 T N -1.873 112.685 114.554 0.007 0.000 3.100 367 T HA 0.352 4.703 4.350 0.002 0.000 0.253 367 T C 0.808 175.510 174.700 0.003 0.000 1.118 367 T CA 0.078 62.181 62.100 0.004 0.000 1.058 367 T CB -0.309 68.560 68.868 0.002 0.000 0.953 367 T HN 0.251 nan 8.240 nan 0.000 0.515 368 A N 1.142 123.966 122.820 0.005 0.000 2.520 368 A HA 0.357 4.678 4.320 0.002 0.000 0.235 368 A C 0.175 177.760 177.584 0.002 0.000 1.065 368 A CA -0.261 51.779 52.037 0.005 0.000 0.764 368 A CB -0.006 18.999 19.000 0.008 0.000 1.002 368 A HN 0.599 nan 8.150 nan 0.000 0.502 369 E N 0.038 120.239 120.200 0.001 0.000 2.175 369 E HA 0.512 4.864 4.350 0.002 0.000 0.278 369 E C -0.184 176.415 176.600 -0.002 0.000 0.969 369 E CA -0.265 56.134 56.400 -0.001 0.000 0.796 369 E CB 1.259 30.958 29.700 -0.001 0.000 1.104 369 E HN 0.810 nan 8.360 nan 0.000 0.395 370 T N 0.771 115.322 114.554 -0.005 0.000 2.906 370 T HA 0.598 4.949 4.350 0.002 0.000 0.295 370 T C -2.554 172.142 174.700 -0.008 0.000 1.075 370 T CA -2.054 60.042 62.100 -0.006 0.000 1.005 370 T CB 1.353 70.214 68.868 -0.011 0.000 1.136 370 T HN 0.129 nan 8.240 nan 0.000 0.498 371 P HA 0.287 nan 4.420 nan 0.000 0.270 371 P C -0.138 177.156 177.300 -0.011 0.000 1.223 371 P CA -0.405 62.690 63.100 -0.007 0.000 0.785 371 P CB 0.310 32.007 31.700 -0.005 0.000 0.923 372 S N 1.007 116.702 115.700 -0.009 0.000 2.544 372 S HA 0.321 4.792 4.470 0.002 0.000 0.290 372 S C 1.391 175.983 174.600 -0.012 0.000 1.276 372 S CA 0.835 59.029 58.200 -0.011 0.000 1.075 372 S CB -1.287 61.908 63.200 -0.007 0.000 0.849 372 S HN 0.903 nan 8.310 nan 0.000 0.494 373 G N 4.369 113.159 108.800 -0.017 0.000 2.162 373 G HA2 -0.170 3.791 3.960 0.002 0.000 0.260 373 G HA3 -0.170 3.791 3.960 0.002 0.000 0.260 373 G C 0.239 175.125 174.900 -0.024 0.000 0.976 373 G CA 0.486 45.575 45.100 -0.019 0.000 0.655 373 G HN 0.668 nan 8.290 nan 0.000 0.533 374 M N 0.176 119.760 119.600 -0.027 0.000 3.404 374 M HA 0.416 4.897 4.480 0.002 0.000 0.398 374 M C 0.706 176.982 176.300 -0.041 0.000 1.599 374 M CA -0.197 55.085 55.300 -0.030 0.000 0.696 374 M CB 0.060 32.651 32.600 -0.015 0.000 1.427 374 M HN 0.242 nan 8.290 nan 0.000 0.502 375 M N 2.000 121.563 119.600 -0.061 0.000 2.245 375 M HA 0.125 4.606 4.480 0.002 0.000 0.330 375 M C 0.987 177.223 176.300 -0.106 0.000 1.098 375 M CA 0.631 55.886 55.300 -0.074 0.000 1.172 375 M CB 0.567 33.114 32.600 -0.089 0.000 1.467 375 M HN 0.424 nan 8.290 nan 0.000 0.454 376 N N 0.420 119.073 118.700 -0.079 0.000 2.604 376 N HA 0.183 4.924 4.740 0.002 0.000 0.297 376 N C -0.106 175.337 175.510 -0.112 0.000 1.266 376 N CA -0.730 52.277 53.050 -0.073 0.000 0.961 376 N CB 0.595 39.101 38.487 0.033 0.000 1.166 376 N HN 0.539 nan 8.380 nan 0.000 0.601 377 Y N -0.123 120.183 120.300 0.010 0.000 2.373 377 Y HA -0.040 4.511 4.550 0.002 0.000 0.293 377 Y C 2.726 178.630 175.900 0.006 0.000 1.129 377 Y CA 0.912 59.018 58.100 0.009 0.000 1.226 377 Y CB 0.076 38.544 38.460 0.014 0.000 1.000 377 Y HN 0.487 nan 8.280 nan 0.000 0.549 378 S N 0.376 116.159 115.700 0.138 0.000 2.345 378 S HA -0.155 4.316 4.470 0.002 0.000 0.219 378 S C 1.863 176.489 174.600 0.042 0.000 1.031 378 S CA 1.387 59.635 58.200 0.079 0.000 0.984 378 S CB -0.413 62.823 63.200 0.060 0.000 0.874 378 S HN 0.664 nan 8.310 nan 0.000 0.451 379 N N 2.031 120.744 118.700 0.022 0.000 2.354 379 N HA -0.050 4.691 4.740 0.002 0.000 0.179 379 N C 1.573 177.080 175.510 -0.005 0.000 1.021 379 N CA 1.504 54.558 53.050 0.006 0.000 0.887 379 N CB -0.833 37.653 38.487 -0.001 0.000 0.974 379 N HN 0.454 nan 8.380 nan 0.000 0.437 380 S N 1.379 117.067 115.700 -0.020 0.000 2.338 380 S HA 0.007 4.478 4.470 0.002 0.000 0.218 380 S C 2.041 176.635 174.600 -0.009 0.000 1.032 380 S CA 0.623 58.802 58.200 -0.036 0.000 0.999 380 S CB -0.994 62.156 63.200 -0.083 0.000 0.905 380 S HN 0.260 nan 8.310 nan 0.000 0.439 381 L N 1.717 122.953 121.223 0.021 0.000 2.362 381 L HA 0.098 4.439 4.340 0.002 0.000 0.219 381 L C 2.884 179.777 176.870 0.039 0.000 1.134 381 L CA 0.712 55.577 54.840 0.041 0.000 0.807 381 L CB -1.114 40.992 42.059 0.078 0.000 0.927 381 L HN 0.559 nan 8.230 nan 0.000 0.447 382 G N -0.035 108.785 108.800 0.032 0.000 2.442 382 G HA2 -0.208 3.753 3.960 0.002 0.000 0.219 382 G HA3 -0.208 3.753 3.960 0.002 0.000 0.219 382 G C 1.578 176.499 174.900 0.035 0.000 1.141 382 G CA 0.926 46.044 45.100 0.031 0.000 0.763 382 G HN 0.208 nan 8.290 nan 0.000 0.554 383 V N 0.501 120.431 119.914 0.026 0.000 2.343 383 V HA -0.163 3.958 4.120 0.002 0.000 0.247 383 V C 3.020 179.153 176.094 0.065 0.000 1.051 383 V CA 1.516 63.836 62.300 0.033 0.000 1.036 383 V CB -0.317 31.505 31.823 -0.002 0.000 0.654 383 V HN 0.266 nan 8.190 nan 0.000 0.451 384 V N 0.124 120.066 119.914 0.047 0.000 2.427 384 V HA -0.246 3.875 4.120 0.002 0.000 0.248 384 V C 2.533 178.699 176.094 0.121 0.000 1.051 384 V CA 2.249 64.594 62.300 0.074 0.000 1.048 384 V CB -0.856 30.989 31.823 0.038 0.000 0.666 384 V HN 0.515 nan 8.190 nan 0.000 0.456 385 R N 0.413 120.963 120.500 0.083 0.000 2.097 385 R HA -0.229 4.112 4.340 0.002 0.000 0.236 385 R C 2.089 178.435 176.300 0.077 0.000 1.135 385 R CA 2.426 58.569 56.100 0.072 0.000 0.934 385 R CB -0.499 29.831 30.300 0.049 0.000 0.846 385 R HN 0.477 nan 8.270 nan 0.000 0.431 386 D N -0.176 120.270 120.400 0.078 0.000 2.123 386 D HA -0.196 4.445 4.640 0.002 0.000 0.196 386 D C 1.650 177.994 176.300 0.074 0.000 0.992 386 D CA 1.210 55.247 54.000 0.063 0.000 0.833 386 D CB -0.408 40.429 40.800 0.062 0.000 0.954 386 D HN 0.219 nan 8.370 nan 0.000 0.455 387 F N 0.872 120.820 119.950 -0.003 0.000 2.102 387 F HA -0.191 4.337 4.527 0.002 0.000 0.298 387 F C 2.280 178.081 175.800 0.003 0.000 1.105 387 F CA 1.212 59.210 58.000 -0.004 0.000 1.239 387 F CB -0.040 38.954 39.000 -0.011 0.000 0.991 387 F HN -0.159 nan 8.300 nan 0.000 0.474 388 M N -0.327 119.366 119.600 0.155 0.000 2.319 388 M HA -0.116 4.365 4.480 0.002 0.000 0.265 388 M C 2.255 178.550 176.300 -0.009 0.000 1.068 388 M CA 1.187 56.534 55.300 0.078 0.000 1.118 388 M CB -1.211 31.461 32.600 0.119 0.000 1.395 388 M HN 0.263 nan 8.290 nan 0.000 0.435 389 L N -0.436 120.780 121.223 -0.012 0.000 2.093 389 L HA -0.142 4.199 4.340 0.002 0.000 0.208 389 L C 2.545 179.369 176.870 -0.076 0.000 1.085 389 L CA 1.153 55.976 54.840 -0.028 0.000 0.755 389 L CB -0.690 41.362 42.059 -0.012 0.000 0.904 389 L HN 0.249 nan 8.230 nan 0.000 0.435 390 A N -0.483 122.251 122.820 -0.143 0.000 2.021 390 A HA -0.015 4.306 4.320 0.002 0.000 0.216 390 A C 0.564 177.995 177.584 -0.256 0.000 1.163 390 A CA 0.692 52.612 52.037 -0.196 0.000 0.676 390 A CB -0.236 18.621 19.000 -0.238 0.000 0.818 390 A HN 0.480 nan 8.150 nan 0.000 0.453 391 N N -0.298 118.207 118.700 -0.325 0.000 2.791 391 N HA 0.240 4.981 4.740 0.002 0.000 0.265 391 N C -2.463 172.980 175.510 -0.112 0.000 1.580 391 N CA -1.063 51.817 53.050 -0.282 0.000 0.809 391 N CB 1.597 39.752 38.487 -0.552 0.000 1.178 391 N HN 0.146 nan 8.380 nan 0.000 0.499 392 P HA -0.057 nan 4.420 nan 0.000 0.229 392 P C -0.019 177.288 177.300 0.011 0.000 1.160 392 P CA 0.913 64.007 63.100 -0.010 0.000 0.777 392 P CB 0.400 32.095 31.700 -0.009 0.000 0.814 393 D N 0.437 120.839 120.400 0.004 0.000 3.085 393 D HA 0.243 4.884 4.640 0.002 0.000 0.243 393 D C -0.230 176.092 176.300 0.037 0.000 1.232 393 D CA -0.068 53.942 54.000 0.016 0.000 0.913 393 D CB -1.086 39.718 40.800 0.007 0.000 1.108 393 D HN 0.157 nan 8.370 nan 0.000 0.468 394 I N 0.050 120.652 120.570 0.054 0.000 2.619 394 I HA 0.158 4.330 4.170 0.002 0.000 0.292 394 I C 0.049 176.210 176.117 0.075 0.000 1.100 394 I CA -0.824 60.523 61.300 0.079 0.000 1.043 394 I CB 2.225 40.301 38.000 0.127 0.000 1.239 394 I HN -0.231 nan 8.210 nan 0.000 0.420 395 S N 5.260 121.002 115.700 0.070 0.000 2.548 395 S HA 0.369 4.840 4.470 0.002 0.000 0.277 395 S C -0.466 174.182 174.600 0.080 0.000 1.315 395 S CA -0.300 57.941 58.200 0.068 0.000 1.050 395 S CB 0.774 64.008 63.200 0.056 0.000 0.918 395 S HN 0.315 nan 8.310 nan 0.000 0.497 396 L N 5.662 126.934 121.223 0.082 0.000 2.324 396 L HA 0.470 4.811 4.340 0.002 0.000 0.274 396 L C -0.795 176.131 176.870 0.094 0.000 1.012 396 L CA -0.293 54.598 54.840 0.085 0.000 0.859 396 L CB 0.923 43.032 42.059 0.083 0.000 1.224 396 L HN 0.416 nan 8.230 nan 0.000 0.429 397 V N 4.644 124.618 119.914 0.101 0.000 2.546 397 V HA 0.520 4.641 4.120 0.002 0.000 0.284 397 V C -0.093 176.054 176.094 0.089 0.000 1.050 397 V CA -0.465 61.912 62.300 0.128 0.000 0.981 397 V CB 1.525 33.436 31.823 0.147 0.000 0.990 397 V HN 0.849 nan 8.190 nan 0.000 0.474 398 N N 3.059 121.807 118.700 0.080 0.000 2.455 398 N HA 0.480 5.222 4.740 0.002 0.000 0.285 398 N C -1.393 174.128 175.510 0.019 0.000 1.080 398 N CA -0.611 52.469 53.050 0.050 0.000 0.932 398 N CB 1.982 40.504 38.487 0.058 0.000 1.610 398 N HN 0.925 nan 8.380 nan 0.000 0.493 399 E N 1.697 121.900 120.200 0.004 0.000 2.407 399 E HA 0.760 5.111 4.350 0.002 0.000 0.279 399 E C -0.347 176.255 176.600 0.004 0.000 1.012 399 E CA -1.119 55.266 56.400 -0.026 0.000 0.800 399 E CB 1.480 31.117 29.700 -0.105 0.000 1.276 399 E HN 0.726 nan 8.360 nan 0.000 0.452 400 G N -0.141 108.660 108.800 0.001 0.000 2.320 400 G HA2 0.393 4.354 3.960 0.002 0.000 0.274 400 G HA3 0.393 4.354 3.960 0.002 0.000 0.274 400 G C -0.281 174.652 174.900 0.054 0.000 1.324 400 G CA 0.037 45.160 45.100 0.038 0.000 0.957 400 G HN 0.926 nan 8.290 nan 0.000 0.481 401 A N -0.887 121.988 122.820 0.092 0.000 2.417 401 A HA 0.442 4.763 4.320 0.002 0.000 0.224 401 A C 1.883 179.466 177.584 -0.001 0.000 2.273 401 A CA 1.267 53.365 52.037 0.102 0.000 1.018 401 A CB -0.557 18.610 19.000 0.279 0.000 1.400 401 A HN 0.606 nan 8.150 nan 0.000 0.580 402 N N 0.873 119.532 118.700 -0.067 0.000 2.149 402 N HA -0.154 4.587 4.740 0.002 0.000 0.188 402 N C 1.863 177.182 175.510 -0.319 0.000 1.019 402 N CA 1.478 54.307 53.050 -0.368 0.000 0.857 402 N CB -0.338 37.687 38.487 -0.771 0.000 0.997 402 N HN 0.491 nan 8.380 nan 0.000 0.426 403 A N 1.164 123.973 122.820 -0.018 0.000 1.972 403 A HA -0.097 4.224 4.320 0.002 0.000 0.219 403 A C 2.217 179.842 177.584 0.068 0.000 1.169 403 A CA 0.872 52.999 52.037 0.150 0.000 0.635 403 A CB -0.416 18.695 19.000 0.186 0.000 0.810 403 A HN 0.224 nan 8.150 nan 0.000 0.446 404 L N -0.328 120.912 121.223 0.028 0.000 2.034 404 L HA -0.023 4.318 4.340 0.002 0.000 0.203 404 L C 1.654 178.529 176.870 0.008 0.000 1.074 404 L CA 2.331 57.186 54.840 0.025 0.000 0.748 404 L CB -0.541 41.535 42.059 0.028 0.000 0.905 404 L HN 0.271 nan 8.230 nan 0.000 0.439 405 D N -0.258 120.130 120.400 -0.021 0.000 2.117 405 D HA -0.153 4.488 4.640 0.002 0.000 0.198 405 D C 1.841 178.121 176.300 -0.033 0.000 0.982 405 D CA 1.151 55.133 54.000 -0.031 0.000 0.828 405 D CB -0.300 40.469 40.800 -0.051 0.000 0.967 405 D HN 0.408 nan 8.370 nan 0.000 0.464 406 N N 0.154 118.822 118.700 -0.053 0.000 2.270 406 N HA -0.069 4.672 4.740 0.002 0.000 0.181 406 N C 1.734 177.263 175.510 0.033 0.000 1.016 406 N CA 0.851 53.892 53.050 -0.016 0.000 0.870 406 N CB -0.277 38.199 38.487 -0.018 0.000 0.979 406 N HN 0.159 nan 8.380 nan 0.000 0.431 407 T N 0.967 115.548 114.554 0.045 0.000 2.777 407 T HA -0.078 4.273 4.350 0.002 0.000 0.266 407 T C 1.963 176.686 174.700 0.039 0.000 1.040 407 T CA 0.711 62.843 62.100 0.053 0.000 1.141 407 T CB 0.092 68.997 68.868 0.061 0.000 0.868 407 T HN 0.262 nan 8.240 nan 0.000 0.444 408 R N 0.474 120.990 120.500 0.027 0.000 2.096 408 R HA -0.006 4.335 4.340 0.002 0.000 0.235 408 R C 2.476 178.783 176.300 0.012 0.000 1.127 408 R CA 1.359 57.471 56.100 0.020 0.000 0.968 408 R CB -0.277 30.029 30.300 0.009 0.000 0.861 408 R HN 0.384 nan 8.270 nan 0.000 0.440 409 M N -0.155 119.448 119.600 0.005 0.000 2.123 409 M HA -0.087 4.394 4.480 0.002 0.000 0.263 409 M C 1.780 178.085 176.300 0.008 0.000 1.069 409 M CA 1.665 56.964 55.300 -0.002 0.000 1.133 409 M CB 0.124 32.719 32.600 -0.009 0.000 1.356 409 M HN 0.189 nan 8.290 nan 0.000 0.415 410 I N -0.535 120.048 120.570 0.022 0.000 2.585 410 I HA -0.031 4.140 4.170 0.002 0.000 0.254 410 I C 0.303 176.440 176.117 0.034 0.000 1.129 410 I CA 0.025 61.342 61.300 0.028 0.000 1.455 410 I CB 0.416 38.440 38.000 0.041 0.000 1.111 410 I HN -0.068 nan 8.210 nan 0.000 0.433 411 V N 3.009 122.948 119.914 0.041 0.000 2.339 411 V HA 0.090 4.211 4.120 0.002 0.000 0.261 411 V C -0.639 175.484 176.094 0.048 0.000 1.058 411 V CA -0.430 61.900 62.300 0.050 0.000 0.897 411 V CB 0.138 31.997 31.823 0.060 0.000 1.052 411 V HN 0.128 nan 8.190 nan 0.000 0.480 412 D N 5.571 125.997 120.400 0.044 0.000 2.425 412 D HA 0.226 4.867 4.640 0.002 0.000 0.247 412 D C 0.108 176.440 176.300 0.054 0.000 1.147 412 D CA 0.110 54.138 54.000 0.046 0.000 0.879 412 D CB 0.867 41.691 40.800 0.039 0.000 1.179 412 D HN 0.219 nan 8.370 nan 0.000 0.456 413 M N 2.749 122.386 119.600 0.061 0.000 2.157 413 M HA 0.210 4.691 4.480 0.002 0.000 0.354 413 M C 0.948 177.287 176.300 0.065 0.000 1.170 413 M CA -0.321 55.017 55.300 0.063 0.000 1.060 413 M CB 1.365 34.008 32.600 0.070 0.000 1.615 413 M HN 0.311 nan 8.290 nan 0.000 0.460 414 L N 1.032 122.286 121.223 0.052 0.000 2.556 414 L HA 0.184 4.525 4.340 0.002 0.000 0.226 414 L C 0.507 177.402 176.870 0.042 0.000 1.089 414 L CA 0.552 55.422 54.840 0.049 0.000 0.864 414 L CB 0.114 42.192 42.059 0.032 0.000 1.067 414 L HN 0.627 nan 8.230 nan 0.000 0.477 415 K N 0.247 120.669 120.400 0.037 0.000 2.328 415 K HA 0.454 4.775 4.320 0.002 0.000 0.246 415 K C -2.576 174.043 176.600 0.031 0.000 0.955 415 K CA -1.942 54.360 56.287 0.026 0.000 0.817 415 K CB 1.949 34.459 32.500 0.017 0.000 1.208 415 K HN -0.304 nan 8.250 nan 0.000 0.432 416 P HA 0.187 nan 4.420 nan 0.000 0.277 416 P C -0.883 176.428 177.300 0.018 0.000 1.240 416 P CA -0.308 62.802 63.100 0.017 0.000 0.798 416 P CB 0.556 32.246 31.700 -0.016 0.000 0.979 417 R N -0.607 119.927 120.500 0.058 0.000 3.863 417 R HA -0.185 4.157 4.340 0.002 0.000 0.313 417 R C 0.874 177.235 176.300 0.101 0.000 1.202 417 R CA 0.685 56.837 56.100 0.087 0.000 0.852 417 R CB -1.276 28.957 30.300 -0.113 0.000 1.292 417 R HN 0.467 nan 8.270 nan 0.000 0.519 418 K N 0.586 121.039 120.400 0.089 0.000 2.202 418 K HA 0.051 4.372 4.320 0.002 0.000 0.201 418 K C 0.985 177.637 176.600 0.087 0.000 1.051 418 K CA 0.352 56.683 56.287 0.074 0.000 0.977 418 K CB 0.109 32.645 32.500 0.061 0.000 0.792 418 K HN 0.229 nan 8.250 nan 0.000 0.469 419 R N 1.656 122.215 120.500 0.097 0.000 2.316 419 R HA 0.209 4.550 4.340 0.002 0.000 0.314 419 R C -0.828 175.519 176.300 0.079 0.000 1.069 419 R CA 0.021 56.174 56.100 0.089 0.000 0.959 419 R CB 0.088 30.438 30.300 0.083 0.000 0.987 419 R HN -0.048 nan 8.270 nan 0.000 0.446 420 L N 5.580 126.856 121.223 0.087 0.000 2.377 420 L HA 0.397 4.738 4.340 0.002 0.000 0.270 420 L C -0.828 176.187 176.870 0.242 0.000 0.991 420 L CA -0.898 54.000 54.840 0.096 0.000 0.851 420 L CB 1.434 43.510 42.059 0.028 0.000 1.218 420 L HN 0.772 nan 8.230 nan 0.000 0.420 421 D N 0.110 120.644 120.400 0.223 0.000 2.758 421 D HA 0.298 4.939 4.640 0.002 0.000 0.262 421 D C 0.656 177.040 176.300 0.139 0.000 1.113 421 D CA -0.680 53.412 54.000 0.152 0.000 1.114 421 D CB 0.858 41.709 40.800 0.085 0.000 1.363 421 D HN 0.087 nan 8.370 nan 0.000 0.617 422 S N -1.178 114.547 115.700 0.041 0.000 2.442 422 S HA 0.288 4.759 4.470 0.002 0.000 0.236 422 S C 1.314 175.986 174.600 0.119 0.000 1.007 422 S CA 0.880 59.081 58.200 0.001 0.000 0.965 422 S CB -1.068 62.124 63.200 -0.013 0.000 0.773 422 S HN 0.976 nan 8.310 nan 0.000 0.504 423 G N 0.908 109.788 108.800 0.133 0.000 2.598 423 G HA2 -0.319 3.642 3.960 0.002 0.000 0.244 423 G HA3 -0.319 3.642 3.960 0.002 0.000 0.244 423 G C 0.684 175.663 174.900 0.132 0.000 1.302 423 G CA 0.199 45.362 45.100 0.105 0.000 0.903 423 G HN 0.232 nan 8.290 nan 0.000 0.575 424 T N -0.325 114.251 114.554 0.036 0.000 2.788 424 T HA -0.075 4.276 4.350 0.002 0.000 0.268 424 T C 1.594 176.548 174.700 0.423 0.000 1.044 424 T CA 2.277 64.454 62.100 0.129 0.000 1.139 424 T CB -0.131 68.664 68.868 -0.122 0.000 0.867 424 T HN 0.423 nan 8.240 nan 0.000 0.454 425 W N 1.167 122.559 121.300 0.153 0.000 3.256 425 W HA 0.452 5.113 4.660 0.002 0.000 0.269 425 W C 1.519 178.062 176.519 0.041 0.000 1.310 425 W CA -0.649 56.746 57.345 0.083 0.000 1.673 425 W CB -1.028 28.464 29.460 0.053 0.000 1.115 425 W HN 0.395 nan 8.180 nan 0.000 0.686 426 G N 1.699 110.692 108.800 0.321 0.000 2.395 426 G HA2 -0.279 3.682 3.960 0.002 0.000 0.300 426 G HA3 -0.279 3.682 3.960 0.002 0.000 0.300 426 G C 0.075 174.984 174.900 0.014 0.000 0.998 426 G CA 0.168 45.371 45.100 0.173 0.000 1.046 426 G HN -0.012 nan 8.290 nan 0.000 0.513 427 V N 2.105 122.015 119.914 -0.006 0.000 2.529 427 V HA 0.214 4.335 4.120 0.002 0.000 0.292 427 V C 1.048 176.927 176.094 -0.359 0.000 1.028 427 V CA 0.050 62.238 62.300 -0.187 0.000 1.074 427 V CB 1.005 32.675 31.823 -0.255 0.000 0.958 427 V HN 0.435 nan 8.190 nan 0.000 0.481 428 M N 4.355 123.641 119.600 -0.523 0.000 2.146 428 M HA 0.468 4.949 4.480 0.002 0.000 0.357 428 M C 1.067 176.916 176.300 -0.751 0.000 1.261 428 M CA 0.355 55.207 55.300 -0.747 0.000 1.106 428 M CB 0.211 32.034 32.600 -1.295 0.000 1.612 428 M HN 0.943 nan 8.290 nan 0.000 0.470 429 G N 2.956 111.490 108.800 -0.443 0.000 2.485 429 G HA2 -0.187 3.774 3.960 0.002 0.000 0.181 429 G HA3 -0.187 3.774 3.960 0.002 0.000 0.181 429 G C 0.396 175.079 174.900 -0.361 0.000 0.999 429 G CA 0.152 45.153 45.100 -0.165 0.000 0.721 429 G HN 0.671 nan 8.290 nan 0.000 0.486 430 I N 0.955 121.043 120.570 -0.803 0.000 3.111 430 I HA 0.399 4.570 4.170 0.002 0.000 0.272 430 I C 2.220 177.921 176.117 -0.693 0.000 1.268 430 I CA 1.299 61.908 61.300 -1.150 0.000 1.467 430 I CB -1.042 35.906 38.000 -1.754 0.000 1.087 430 I HN 0.145 nan 8.210 nan 0.000 0.467 431 G N 1.463 110.042 108.800 -0.368 0.000 2.545 431 G HA2 -0.203 3.758 3.960 0.002 0.000 0.217 431 G HA3 -0.203 3.758 3.960 0.002 0.000 0.217 431 G C 1.447 176.339 174.900 -0.013 0.000 1.218 431 G CA 1.408 46.422 45.100 -0.144 0.000 0.787 431 G HN 0.311 nan 8.290 nan 0.000 0.571 432 M N 1.070 120.652 119.600 -0.031 0.000 2.200 432 M HA 0.083 4.564 4.480 0.002 0.000 0.265 432 M C 2.860 179.256 176.300 0.160 0.000 1.066 432 M CA 1.097 56.425 55.300 0.047 0.000 1.127 432 M CB -1.745 30.832 32.600 -0.038 0.000 1.379 432 M HN 0.287 nan 8.290 nan 0.000 0.420 433 G N -0.557 108.365 108.800 0.202 0.000 2.446 433 G HA2 -0.250 3.711 3.960 0.002 0.000 0.217 433 G HA3 -0.250 3.711 3.960 0.002 0.000 0.217 433 G C 1.369 176.448 174.900 0.297 0.000 1.168 433 G CA 0.645 45.939 45.100 0.323 0.000 0.771 433 G HN 0.285 nan 8.290 nan 0.000 0.551 434 Y N 0.690 121.018 120.300 0.047 0.000 2.165 434 Y HA -0.141 4.410 4.550 0.002 0.000 0.286 434 Y C 3.199 179.108 175.900 0.014 0.000 1.155 434 Y CA 0.161 58.266 58.100 0.008 0.000 1.164 434 Y CB -1.121 37.337 38.460 -0.003 0.000 0.978 434 Y HN 0.231 nan 8.280 nan 0.000 0.513 435 C N -1.234 118.187 119.300 0.201 0.000 2.413 435 C HA -0.148 4.313 4.460 0.002 0.000 0.276 435 C C 2.884 177.922 174.990 0.080 0.000 1.236 435 C CA 0.983 60.076 59.018 0.124 0.000 1.735 435 C CB -1.270 26.541 27.740 0.117 0.000 2.031 435 C HN 0.333 nan 8.230 nan 0.000 0.474 436 V N 1.354 121.324 119.914 0.094 0.000 2.295 436 V HA -0.218 3.903 4.120 0.002 0.000 0.246 436 V C 2.709 178.762 176.094 -0.068 0.000 1.049 436 V CA 2.339 64.645 62.300 0.010 0.000 1.024 436 V CB -1.305 30.559 31.823 0.069 0.000 0.648 436 V HN 0.609 nan 8.190 nan 0.000 0.447 437 A N -0.163 122.621 122.820 -0.060 0.000 1.898 437 A HA -0.063 4.258 4.320 0.002 0.000 0.216 437 A C 2.424 179.985 177.584 -0.037 0.000 1.181 437 A CA 1.982 53.947 52.037 -0.119 0.000 0.620 437 A CB -0.790 18.017 19.000 -0.322 0.000 0.819 437 A HN 0.563 nan 8.150 nan 0.000 0.442 438 A N 0.038 122.841 122.820 -0.028 0.000 1.883 438 A HA 0.113 4.434 4.320 0.002 0.000 0.217 438 A C 2.534 180.127 177.584 0.014 0.000 1.186 438 A CA 2.296 54.329 52.037 -0.007 0.000 0.624 438 A CB -1.124 17.883 19.000 0.012 0.000 0.822 438 A HN 1.079 nan 8.150 nan 0.000 0.444 439 A N -0.203 122.627 122.820 0.017 0.000 1.877 439 A HA 0.126 4.447 4.320 0.002 0.000 0.216 439 A C 2.535 180.136 177.584 0.028 0.000 1.186 439 A CA 2.322 54.376 52.037 0.029 0.000 0.620 439 A CB -1.102 17.919 19.000 0.034 0.000 0.822 439 A HN 1.107 nan 8.150 nan 0.000 0.443 440 A N -0.212 122.599 122.820 -0.014 0.000 1.877 440 A HA -0.026 4.295 4.320 0.002 0.000 0.216 440 A C 2.316 179.952 177.584 0.086 0.000 1.186 440 A CA 2.446 54.495 52.037 0.021 0.000 0.620 440 A CB -1.161 17.764 19.000 -0.125 0.000 0.822 440 A HN 1.199 nan 8.150 nan 0.000 0.443 441 V N -2.401 117.558 119.914 0.074 0.000 2.788 441 V HA -0.042 4.079 4.120 0.002 0.000 0.251 441 V C 2.173 178.292 176.094 0.042 0.000 1.068 441 V CA 2.165 64.508 62.300 0.070 0.000 1.090 441 V CB -1.164 30.698 31.823 0.065 0.000 0.710 441 V HN 0.667 nan 8.190 nan 0.000 0.467 442 T N -3.044 111.531 114.554 0.035 0.000 3.039 442 T HA 0.319 4.671 4.350 0.002 0.000 0.250 442 T C 1.846 176.567 174.700 0.036 0.000 1.052 442 T CA 1.009 63.125 62.100 0.027 0.000 1.125 442 T CB -0.083 68.799 68.868 0.023 0.000 0.908 442 T HN 1.608 nan 8.240 nan 0.000 0.473 443 G N 1.614 110.443 108.800 0.048 0.000 2.203 443 G HA2 -0.256 3.705 3.960 0.002 0.000 0.263 443 G HA3 -0.256 3.705 3.960 0.002 0.000 0.263 443 G C -0.086 174.844 174.900 0.050 0.000 1.012 443 G CA 0.698 45.830 45.100 0.053 0.000 0.749 443 G HN 0.735 nan 8.290 nan 0.000 0.512 444 K N -0.339 120.090 120.400 0.049 0.000 2.395 444 K HA 0.598 4.919 4.320 0.002 0.000 0.245 444 K C -2.626 174.010 176.600 0.061 0.000 1.017 444 K CA -2.348 53.970 56.287 0.051 0.000 0.852 444 K CB 1.939 34.464 32.500 0.043 0.000 1.311 444 K HN -0.063 nan 8.250 nan 0.000 0.452 445 P HA 0.107 nan 4.420 nan 0.000 0.272 445 P C -1.156 176.191 177.300 0.078 0.000 1.240 445 P CA -0.457 62.691 63.100 0.080 0.000 0.791 445 P CB 0.574 32.334 31.700 0.100 0.000 0.978 446 V N 2.309 122.269 119.914 0.076 0.000 2.709 446 V HA 0.447 4.568 4.120 0.002 0.000 0.308 446 V C -0.007 176.127 176.094 0.066 0.000 1.062 446 V CA -0.478 61.867 62.300 0.074 0.000 0.901 446 V CB 1.829 33.695 31.823 0.071 0.000 1.003 446 V HN 0.359 nan 8.190 nan 0.000 0.425 447 I N 3.204 123.814 120.570 0.066 0.000 2.433 447 I HA 0.772 4.943 4.170 0.002 0.000 0.292 447 I C 0.148 176.294 176.117 0.048 0.000 1.001 447 I CA -0.618 60.705 61.300 0.039 0.000 1.119 447 I CB 1.993 40.009 38.000 0.027 0.000 1.289 447 I HN 0.716 nan 8.210 nan 0.000 0.438 448 A N 6.311 129.154 122.820 0.037 0.000 2.303 448 A HA 0.728 5.049 4.320 0.002 0.000 0.320 448 A C -0.733 176.863 177.584 0.020 0.000 1.192 448 A CA -0.495 51.570 52.037 0.046 0.000 0.821 448 A CB 1.201 20.240 19.000 0.065 0.000 1.188 448 A HN 0.443 nan 8.150 nan 0.000 0.492 449 V N 3.959 123.890 119.914 0.029 0.000 2.311 449 V HA 0.336 4.457 4.120 0.002 0.000 0.275 449 V C -0.405 175.705 176.094 0.028 0.000 1.022 449 V CA -0.367 61.944 62.300 0.019 0.000 0.830 449 V CB 0.854 32.698 31.823 0.035 0.000 1.012 449 V HN 0.860 nan 8.190 nan 0.000 0.452 450 E N 3.295 123.499 120.200 0.007 0.000 2.176 450 E HA 0.443 4.794 4.350 0.002 0.000 0.267 450 E C 0.401 177.012 176.600 0.019 0.000 0.893 450 E CA -0.354 56.062 56.400 0.025 0.000 0.761 450 E CB 2.410 32.133 29.700 0.038 0.000 1.133 450 E HN 0.727 nan 8.360 nan 0.000 0.409 451 G N 2.086 110.922 108.800 0.060 0.000 2.554 451 G HA2 -0.039 3.922 3.960 0.002 0.000 0.238 451 G HA3 -0.039 3.922 3.960 0.002 0.000 0.238 451 G C 0.801 175.732 174.900 0.052 0.000 1.259 451 G CA -0.227 44.920 45.100 0.078 0.000 0.843 451 G HN 0.508 nan 8.290 nan 0.000 0.582 452 D N 0.556 120.970 120.400 0.024 0.000 2.144 452 D HA -0.166 4.475 4.640 0.002 0.000 0.200 452 D C 2.170 178.537 176.300 0.112 0.000 0.978 452 D CA 1.354 55.344 54.000 -0.017 0.000 0.833 452 D CB -0.570 40.224 40.800 -0.010 0.000 0.961 452 D HN 0.343 nan 8.370 nan 0.000 0.470 453 S N 0.476 116.246 115.700 0.117 0.000 2.348 453 S HA -0.111 4.360 4.470 0.002 0.000 0.221 453 S C 2.230 177.009 174.600 0.298 0.000 1.033 453 S CA 1.934 60.228 58.200 0.157 0.000 1.010 453 S CB -0.700 62.567 63.200 0.112 0.000 0.891 453 S HN 0.422 nan 8.310 nan 0.000 0.442 454 A N 0.958 123.921 122.820 0.238 0.000 1.903 454 A HA -0.158 4.163 4.320 0.002 0.000 0.219 454 A C 2.048 179.790 177.584 0.262 0.000 1.191 454 A CA 2.139 54.300 52.037 0.205 0.000 0.638 454 A CB -1.368 17.666 19.000 0.058 0.000 0.823 454 A HN 0.738 nan 8.150 nan 0.000 0.451 455 F N 1.204 121.177 119.950 0.039 0.000 2.126 455 F HA -0.057 4.471 4.527 0.002 0.000 0.299 455 F C 2.254 178.063 175.800 0.016 0.000 1.096 455 F CA 1.613 59.595 58.000 -0.029 0.000 1.255 455 F CB -0.746 38.150 39.000 -0.172 0.000 0.997 455 F HN 0.187 nan 8.300 nan 0.000 0.479 456 G N -0.655 108.120 108.800 -0.042 0.000 2.479 456 G HA2 -0.280 3.682 3.960 0.002 0.000 0.220 456 G HA3 -0.280 3.682 3.960 0.002 0.000 0.220 456 G C 1.493 176.211 174.900 -0.303 0.000 1.115 456 G CA 0.772 45.751 45.100 -0.201 0.000 0.757 456 G HN 0.427 nan 8.290 nan 0.000 0.560 457 F N 1.486 121.322 119.950 -0.190 0.000 2.293 457 F HA 0.018 4.546 4.527 0.001 0.000 0.300 457 F C 2.562 178.249 175.800 -0.188 0.000 1.086 457 F CA 1.424 59.342 58.000 -0.136 0.000 1.375 457 F CB 0.262 39.210 39.000 -0.086 0.000 1.045 457 F HN 0.263 nan 8.300 nan 0.000 0.516 458 S N -1.920 113.608 115.700 -0.285 0.000 2.960 458 S HA 0.284 4.755 4.470 0.002 0.000 0.256 458 S C 1.745 175.960 174.600 -0.642 0.000 1.017 458 S CA 0.121 57.896 58.200 -0.708 0.000 1.144 458 S CB -0.247 62.496 63.200 -0.762 0.000 1.109 458 S HN 0.204 nan 8.310 nan 0.000 0.638 459 G N 2.226 110.549 108.800 -0.795 0.000 2.432 459 G HA2 -0.165 3.796 3.960 0.002 0.000 0.219 459 G HA3 -0.165 3.796 3.960 0.002 0.000 0.219 459 G C 1.200 175.896 174.900 -0.340 0.000 1.135 459 G CA 1.145 45.578 45.100 -1.112 0.000 0.767 459 G HN 0.483 nan 8.290 nan 0.000 0.550 460 M N 0.915 120.388 119.600 -0.213 0.000 2.346 460 M HA 0.011 4.492 4.480 0.002 0.000 0.263 460 M C 1.874 178.098 176.300 -0.127 0.000 1.064 460 M CA 0.936 56.177 55.300 -0.097 0.000 1.083 460 M CB -0.162 32.415 32.600 -0.037 0.000 1.399 460 M HN 0.082 nan 8.290 nan 0.000 0.435 461 E N -0.098 120.035 120.200 -0.112 0.000 2.516 461 E HA -0.074 4.277 4.350 0.002 0.000 0.199 461 E C 1.943 178.521 176.600 -0.036 0.000 1.069 461 E CA 0.449 56.825 56.400 -0.041 0.000 0.876 461 E CB -0.553 29.166 29.700 0.031 0.000 0.843 461 E HN 0.563 nan 8.360 nan 0.000 0.530 462 L N 0.980 122.199 121.223 -0.006 0.000 2.089 462 L HA -0.224 4.117 4.340 0.002 0.000 0.213 462 L C 2.622 179.463 176.870 -0.048 0.000 1.079 462 L CA 1.404 56.288 54.840 0.073 0.000 0.758 462 L CB -0.391 41.808 42.059 0.233 0.000 0.891 462 L HN 0.132 nan 8.230 nan 0.000 0.433 463 E N -0.048 119.958 120.200 -0.323 0.000 2.106 463 E HA -0.180 4.171 4.350 0.002 0.000 0.192 463 E C 1.961 178.438 176.600 -0.206 0.000 0.984 463 E CA 1.840 57.950 56.400 -0.484 0.000 0.806 463 E CB 0.031 29.120 29.700 -1.018 0.000 0.750 463 E HN 0.443 nan 8.360 nan 0.000 0.458 464 T N 1.504 115.972 114.554 -0.145 0.000 2.746 464 T HA -0.080 4.271 4.350 0.002 0.000 0.267 464 T C 2.097 176.813 174.700 0.027 0.000 1.039 464 T CA 1.305 63.357 62.100 -0.079 0.000 1.142 464 T CB -0.183 68.598 68.868 -0.145 0.000 0.866 464 T HN 0.174 nan 8.240 nan 0.000 0.444 465 I N 0.772 121.360 120.570 0.031 0.000 2.226 465 I HA -0.203 3.968 4.170 0.002 0.000 0.245 465 I C 2.595 178.767 176.117 0.092 0.000 1.100 465 I CA 0.879 62.231 61.300 0.088 0.000 1.374 465 I CB -0.422 37.631 38.000 0.088 0.000 1.057 465 I HN 0.341 nan 8.210 nan 0.000 0.413 466 C N 0.023 119.357 119.300 0.057 0.000 2.446 466 C HA -0.123 4.338 4.460 0.002 0.000 0.277 466 C C 2.930 177.922 174.990 0.003 0.000 1.275 466 C CA 0.645 59.699 59.018 0.061 0.000 1.727 466 C CB -1.115 26.689 27.740 0.106 0.000 2.010 466 C HN 0.463 nan 8.230 nan 0.000 0.486 467 R N -0.243 120.198 120.500 -0.099 0.000 2.127 467 R HA -0.153 4.188 4.340 0.002 0.000 0.238 467 R C 1.196 177.275 176.300 -0.368 0.000 1.134 467 R CA 1.824 57.756 56.100 -0.280 0.000 0.975 467 R CB -0.256 29.762 30.300 -0.470 0.000 0.865 467 R HN 0.619 nan 8.270 nan 0.000 0.447 468 Y N 0.679 121.018 120.300 0.065 0.000 2.468 468 Y HA 0.257 4.808 4.550 0.002 0.000 0.268 468 Y C 0.004 175.963 175.900 0.097 0.000 1.177 468 Y CA -0.499 57.665 58.100 0.106 0.000 1.265 468 Y CB 0.197 38.778 38.460 0.201 0.000 1.103 468 Y HN 0.075 nan 8.280 nan 0.000 0.522 469 N N 0.822 119.614 118.700 0.153 0.000 2.725 469 N HA -0.209 4.532 4.740 0.002 0.000 0.251 469 N C -0.836 174.756 175.510 0.136 0.000 1.031 469 N CA 0.649 53.772 53.050 0.121 0.000 0.720 469 N CB -1.497 37.049 38.487 0.099 0.000 0.930 469 N HN 0.380 nan 8.380 nan 0.000 0.543 470 L N 0.864 122.175 121.223 0.146 0.000 2.395 470 L HA 0.297 4.638 4.340 0.002 0.000 0.269 470 L C -1.312 175.619 176.870 0.102 0.000 1.133 470 L CA -1.573 53.345 54.840 0.129 0.000 0.812 470 L CB 0.619 42.752 42.059 0.124 0.000 1.125 470 L HN -0.107 nan 8.230 nan 0.000 0.452 471 P HA 0.097 nan 4.420 nan 0.000 0.230 471 P C -0.769 176.578 177.300 0.078 0.000 1.791 471 P CA 0.067 63.217 63.100 0.082 0.000 1.020 471 P CB 0.073 31.821 31.700 0.079 0.000 1.977 472 V N 1.901 121.863 119.914 0.079 0.000 2.448 472 V HA 0.337 4.458 4.120 0.002 0.000 0.295 472 V C 0.420 176.554 176.094 0.067 0.000 1.025 472 V CA -0.173 62.171 62.300 0.074 0.000 0.859 472 V CB 2.134 34.006 31.823 0.083 0.000 0.988 472 V HN 0.157 nan 8.190 nan 0.000 0.431 473 T N 4.393 118.973 114.554 0.044 0.000 2.788 473 T HA 0.443 4.795 4.350 0.002 0.000 0.296 473 T C -0.249 174.457 174.700 0.010 0.000 1.009 473 T CA -0.304 61.808 62.100 0.020 0.000 0.949 473 T CB 1.250 70.095 68.868 -0.039 0.000 0.946 473 T HN 0.339 nan 8.240 nan 0.000 0.453 474 V N 5.743 125.667 119.914 0.017 0.000 2.385 474 V HA 0.384 4.505 4.120 0.002 0.000 0.269 474 V C 0.213 176.266 176.094 -0.068 0.000 1.043 474 V CA -0.666 61.629 62.300 -0.010 0.000 0.906 474 V CB 0.646 32.472 31.823 0.005 0.000 0.995 474 V HN 0.793 nan 8.190 nan 0.000 0.467 475 I N 6.121 126.644 120.570 -0.078 0.000 2.307 475 I HA 0.347 4.518 4.170 0.002 0.000 0.289 475 I C -0.356 175.674 176.117 -0.147 0.000 1.021 475 I CA -0.406 60.833 61.300 -0.103 0.000 1.224 475 I CB 1.123 39.074 38.000 -0.082 0.000 1.376 475 I HN 0.343 nan 8.210 nan 0.000 0.470 476 I N 7.173 127.612 120.570 -0.219 0.000 2.325 476 I HA 0.193 4.364 4.170 0.002 0.000 0.291 476 I C 0.351 176.365 176.117 -0.172 0.000 1.019 476 I CA -0.464 60.654 61.300 -0.304 0.000 1.302 476 I CB 1.186 38.857 38.000 -0.549 0.000 1.401 476 I HN 0.499 nan 8.210 nan 0.000 0.485 477 M N 5.609 125.138 119.600 -0.117 0.000 3.011 477 M HA 0.086 4.567 4.480 0.002 0.000 0.292 477 M C 0.369 176.630 176.300 -0.065 0.000 1.440 477 M CA -0.138 55.115 55.300 -0.080 0.000 1.552 477 M CB -1.255 31.348 32.600 0.005 0.000 1.187 477 M HN 0.339 nan 8.290 nan 0.000 0.520 478 N N 3.422 122.083 118.700 -0.066 0.000 2.605 478 N HA 0.016 4.757 4.740 0.002 0.000 0.258 478 N C 0.544 176.054 175.510 0.001 0.000 1.156 478 N CA 0.078 53.129 53.050 0.002 0.000 1.008 478 N CB 0.195 38.720 38.487 0.064 0.000 1.354 478 N HN 0.398 nan 8.380 nan 0.000 0.509 479 N N 1.963 120.672 118.700 0.016 0.000 2.280 479 N HA 0.070 4.811 4.740 0.002 0.000 0.192 479 N C 0.864 176.406 175.510 0.053 0.000 1.109 479 N CA 0.474 53.539 53.050 0.026 0.000 0.855 479 N CB -0.124 38.399 38.487 0.059 0.000 0.974 479 N HN 0.375 nan 8.380 nan 0.000 0.482 480 G N -1.345 107.496 108.800 0.068 0.000 2.160 480 G HA2 0.100 4.061 3.960 0.002 0.000 0.244 480 G HA3 0.100 4.061 3.960 0.002 0.000 0.244 480 G C 0.269 175.204 174.900 0.057 0.000 1.022 480 G CA 0.337 45.477 45.100 0.067 0.000 0.741 480 G HN 1.007 nan 8.290 nan 0.000 0.508 481 G N -1.467 107.367 108.800 0.058 0.000 2.317 481 G HA2 0.482 4.443 3.960 0.002 0.000 0.293 481 G HA3 0.482 4.443 3.960 0.002 0.000 0.293 481 G C -0.785 174.108 174.900 -0.012 0.000 1.287 481 G CA -0.482 44.632 45.100 0.023 0.000 0.850 481 G HN 0.803 nan 8.290 nan 0.000 0.515 482 I N 1.964 122.466 120.570 -0.113 0.000 2.363 482 I HA 0.279 4.450 4.170 0.002 0.000 0.292 482 I C 1.106 176.983 176.117 -0.400 0.000 1.075 482 I CA 0.189 61.281 61.300 -0.347 0.000 1.333 482 I CB -0.451 37.238 38.000 -0.518 0.000 1.415 482 I HN 0.845 nan 8.210 nan 0.000 0.502 483 Y N 2.982 123.322 120.300 0.067 0.000 2.740 483 Y HA -0.394 4.158 4.550 0.002 0.000 0.482 483 Y C 0.718 176.668 175.900 0.083 0.000 1.156 483 Y CA 0.919 59.052 58.100 0.054 0.000 2.839 483 Y CB -1.140 37.338 38.460 0.029 0.000 0.979 483 Y HN 0.481 nan 8.280 nan 0.000 0.561 484 K N 0.018 120.546 120.400 0.213 0.000 2.444 484 K HA 0.612 4.933 4.320 0.002 0.000 0.252 484 K C 0.462 177.118 176.600 0.093 0.000 0.993 484 K CA -0.082 56.295 56.287 0.150 0.000 0.847 484 K CB 2.042 34.624 32.500 0.136 0.000 1.340 484 K HN 0.230 nan 8.250 nan 0.000 0.446 485 G N 0.775 109.622 108.800 0.078 0.000 3.575 485 G HA2 -0.020 3.941 3.960 0.002 0.000 0.273 485 G HA3 -0.020 3.941 3.960 0.002 0.000 0.273 485 G C 0.095 175.020 174.900 0.043 0.000 1.053 485 G CA -0.214 44.918 45.100 0.054 0.000 0.803 485 G HN 0.621 nan 8.290 nan 0.000 0.528 486 N N -0.347 118.381 118.700 0.047 0.000 2.305 486 N HA 0.066 4.807 4.740 0.002 0.000 0.248 486 N C -0.196 175.336 175.510 0.037 0.000 1.290 486 N CA -0.538 52.535 53.050 0.038 0.000 0.873 486 N CB 0.116 38.626 38.487 0.038 0.000 1.261 486 N HN 0.304 nan 8.380 nan 0.000 0.504 487 E N 1.087 121.311 120.200 0.039 0.000 2.376 487 E HA 0.380 4.731 4.350 0.002 0.000 0.266 487 E C -0.118 176.498 176.600 0.026 0.000 1.009 487 E CA -0.417 56.006 56.400 0.037 0.000 0.902 487 E CB 0.684 30.409 29.700 0.043 0.000 0.972 487 E HN 0.395 nan 8.360 nan 0.000 0.439 488 A N 4.676 127.510 122.820 0.024 0.000 2.466 488 A HA 0.033 4.354 4.320 0.002 0.000 0.238 488 A C -0.358 177.235 177.584 0.015 0.000 1.074 488 A CA -0.425 51.623 52.037 0.018 0.000 0.774 488 A CB 0.263 19.273 19.000 0.016 0.000 1.015 488 A HN 0.726 nan 8.150 nan 0.000 0.498 489 D N 2.893 123.300 120.400 0.011 0.000 2.520 489 D HA 0.119 4.760 4.640 0.002 0.000 0.243 489 D C -1.055 175.251 176.300 0.009 0.000 1.160 489 D CA -0.709 53.296 54.000 0.008 0.000 0.877 489 D CB 0.528 41.331 40.800 0.006 0.000 1.150 489 D HN 0.328 nan 8.370 nan 0.000 0.494 490 P HA -0.108 nan 4.420 nan 0.000 0.219 490 P C 0.154 177.457 177.300 0.006 0.000 1.150 490 P CA 1.017 64.122 63.100 0.008 0.000 0.814 490 P CB 0.691 32.396 31.700 0.008 0.000 0.787 491 Q N -1.447 118.356 119.800 0.005 0.000 2.495 491 Q HA 0.415 4.756 4.340 0.002 0.000 0.287 491 Q C -2.788 173.214 176.000 0.003 0.000 1.078 491 Q CA -2.635 53.170 55.803 0.003 0.000 0.793 491 Q CB 0.826 29.565 28.738 0.002 0.000 1.459 491 Q HN -0.130 nan 8.270 nan 0.000 0.422 492 P HA -0.051 nan 4.420 nan 0.000 0.255 492 P C 0.602 177.902 177.300 0.001 0.000 1.161 492 P CA 1.771 64.872 63.100 0.001 0.000 0.768 492 P CB -0.058 31.642 31.700 0.001 0.000 0.746 493 G N 1.864 110.664 108.800 0.000 0.000 2.175 493 G HA2 -0.240 3.721 3.960 0.002 0.000 0.265 493 G HA3 -0.240 3.721 3.960 0.002 0.000 0.265 493 G C 0.115 175.014 174.900 -0.001 0.000 0.979 493 G CA -0.035 45.065 45.100 -0.001 0.000 0.663 493 G HN 0.532 nan 8.290 nan 0.000 0.533 494 V N 1.576 121.490 119.914 -0.000 0.000 2.370 494 V HA 0.542 4.663 4.120 0.002 0.000 0.283 494 V C 0.856 176.951 176.094 0.001 0.000 1.023 494 V CA -0.814 61.486 62.300 -0.000 0.000 0.857 494 V CB 1.717 33.540 31.823 0.000 0.000 0.985 494 V HN 0.398 nan 8.190 nan 0.000 0.443 495 I N 3.868 124.437 120.570 -0.001 0.000 2.634 495 I HA 0.197 4.368 4.170 0.002 0.000 0.284 495 I C 1.047 177.165 176.117 0.001 0.000 1.124 495 I CA 0.487 61.787 61.300 0.000 0.000 1.417 495 I CB 1.299 39.298 38.000 -0.002 0.000 1.396 495 I HN 0.761 nan 8.210 nan 0.000 0.571 496 S N 5.733 121.436 115.700 0.005 0.000 2.568 496 S HA -0.037 4.434 4.470 0.002 0.000 0.282 496 S C 1.461 176.061 174.600 0.001 0.000 1.338 496 S CA -0.276 57.928 58.200 0.006 0.000 1.045 496 S CB 0.576 63.784 63.200 0.013 0.000 0.873 496 S HN 0.876 nan 8.310 nan 0.000 0.516 497 C N 2.845 122.145 119.300 -0.000 0.000 2.419 497 C HA 0.024 4.485 4.460 0.002 0.000 0.283 497 C C 2.365 177.343 174.990 -0.020 0.000 1.373 497 C CA 0.888 59.901 59.018 -0.009 0.000 1.781 497 C CB -2.378 25.359 27.740 -0.005 0.000 1.886 497 C HN 0.967 nan 8.230 nan 0.000 0.520 498 T N -2.970 111.573 114.554 -0.017 0.000 3.081 498 T HA 0.156 4.507 4.350 0.002 0.000 0.255 498 T C 0.849 175.530 174.700 -0.032 0.000 1.113 498 T CA -0.001 62.072 62.100 -0.045 0.000 1.082 498 T CB -0.240 68.609 68.868 -0.031 0.000 0.939 498 T HN 0.480 nan 8.240 nan 0.000 0.506 499 R N 1.115 121.609 120.500 -0.010 0.000 2.543 499 R HA 0.578 4.919 4.340 0.002 0.000 0.277 499 R C -0.377 175.925 176.300 0.004 0.000 1.074 499 R CA -0.175 55.926 56.100 0.003 0.000 1.076 499 R CB 0.622 30.925 30.300 0.006 0.000 0.993 499 R HN 0.390 nan 8.270 nan 0.000 0.459 500 L N 0.569 121.804 121.223 0.020 0.000 2.371 500 L HA 0.328 4.669 4.340 0.002 0.000 0.262 500 L C 0.139 177.031 176.870 0.037 0.000 1.006 500 L CA -0.923 53.939 54.840 0.036 0.000 0.818 500 L CB 2.324 44.425 42.059 0.071 0.000 1.354 500 L HN 0.516 nan 8.230 nan 0.000 0.415 501 T N 0.920 115.488 114.554 0.025 0.000 2.871 501 T HA -0.005 4.346 4.350 0.002 0.000 0.296 501 T C 0.547 175.256 174.700 0.015 0.000 0.998 501 T CA 0.131 62.230 62.100 -0.001 0.000 1.162 501 T CB -0.012 68.832 68.868 -0.041 0.000 0.947 501 T HN 0.360 nan 8.240 nan 0.000 0.536 502 R N 2.793 123.299 120.500 0.010 0.000 4.154 502 R HA 0.306 4.647 4.340 0.002 0.000 0.186 502 R C 0.923 177.208 176.300 -0.024 0.000 1.750 502 R CA -0.280 55.839 56.100 0.031 0.000 1.431 502 R CB -0.626 29.688 30.300 0.024 0.000 1.383 502 R HN 0.785 nan 8.270 nan 0.000 0.788 503 G N 0.815 109.543 108.800 -0.119 0.000 2.528 503 G HA2 0.133 4.094 3.960 0.002 0.000 0.289 503 G HA3 0.133 4.094 3.960 0.002 0.000 0.289 503 G C -0.331 174.385 174.900 -0.306 0.000 1.192 503 G CA -0.750 44.161 45.100 -0.314 0.000 0.921 503 G HN 0.405 nan 8.290 nan 0.000 0.512 504 R N 0.961 121.302 120.500 -0.265 0.000 3.701 504 R HA 0.116 4.457 4.340 0.002 0.000 0.210 504 R C 0.244 176.446 176.300 -0.163 0.000 1.598 504 R CA -0.339 55.672 56.100 -0.149 0.000 1.427 504 R CB -0.494 29.747 30.300 -0.099 0.000 1.339 504 R HN 0.627 nan 8.270 nan 0.000 0.720 505 Y N 1.081 121.357 120.300 -0.040 0.000 2.315 505 Y HA -0.275 4.276 4.550 0.002 0.000 0.288 505 Y C 2.154 178.029 175.900 -0.042 0.000 1.154 505 Y CA 1.682 59.749 58.100 -0.055 0.000 1.229 505 Y CB -0.036 38.311 38.460 -0.189 0.000 0.980 505 Y HN 0.458 nan 8.280 nan 0.000 0.540 506 D N 0.042 120.496 120.400 0.090 0.000 2.133 506 D HA -0.297 4.344 4.640 0.002 0.000 0.195 506 D C 2.094 178.396 176.300 0.004 0.000 0.997 506 D CA 1.655 55.678 54.000 0.038 0.000 0.840 506 D CB -0.742 40.068 40.800 0.016 0.000 0.947 506 D HN 0.424 nan 8.370 nan 0.000 0.452 507 M N -0.290 119.297 119.600 -0.020 0.000 2.175 507 M HA -0.081 4.400 4.480 0.002 0.000 0.264 507 M C 2.476 178.746 176.300 -0.049 0.000 1.063 507 M CA 0.987 56.257 55.300 -0.050 0.000 1.119 507 M CB -0.062 32.497 32.600 -0.068 0.000 1.377 507 M HN 0.018 nan 8.290 nan 0.000 0.415 508 M N -0.217 119.386 119.600 0.005 0.000 2.117 508 M HA -0.240 4.241 4.480 0.002 0.000 0.262 508 M C 2.111 178.485 176.300 0.123 0.000 1.065 508 M CA 1.696 57.033 55.300 0.062 0.000 1.114 508 M CB -0.152 32.569 32.600 0.200 0.000 1.361 508 M HN 0.400 nan 8.290 nan 0.000 0.408 509 M N 1.034 120.727 119.600 0.155 0.000 2.108 509 M HA -0.190 4.291 4.480 0.002 0.000 0.261 509 M C 1.678 178.036 176.300 0.096 0.000 1.066 509 M CA 1.959 57.368 55.300 0.182 0.000 1.107 509 M CB -0.584 32.092 32.600 0.126 0.000 1.356 509 M HN 0.320 nan 8.290 nan 0.000 0.406 510 E N -0.421 119.778 120.200 -0.001 0.000 2.204 510 E HA -0.105 4.247 4.350 0.002 0.000 0.194 510 E C 1.931 178.458 176.600 -0.121 0.000 0.989 510 E CA 0.953 57.323 56.400 -0.051 0.000 0.824 510 E CB -0.332 29.325 29.700 -0.073 0.000 0.756 510 E HN 0.654 nan 8.360 nan 0.000 0.477 511 A N 0.700 123.370 122.820 -0.249 0.000 2.024 511 A HA -0.151 4.170 4.320 0.002 0.000 0.220 511 A C 1.462 178.669 177.584 -0.629 0.000 1.164 511 A CA 1.162 52.888 52.037 -0.517 0.000 0.643 511 A CB -0.501 18.014 19.000 -0.808 0.000 0.806 511 A HN 0.212 nan 8.150 nan 0.000 0.451 512 F N -1.692 118.268 119.950 0.017 0.000 2.668 512 F HA 0.435 4.963 4.527 0.002 0.000 0.301 512 F C 1.609 177.413 175.800 0.007 0.000 1.106 512 F CA 0.467 58.475 58.000 0.014 0.000 1.289 512 F CB 0.611 39.627 39.000 0.026 0.000 1.006 512 F HN 0.321 nan 8.300 nan 0.000 0.535 513 G N 0.260 109.113 108.800 0.088 0.000 2.176 513 G HA2 -0.190 3.771 3.960 0.002 0.000 0.232 513 G HA3 -0.190 3.771 3.960 0.002 0.000 0.232 513 G C 0.678 175.611 174.900 0.055 0.000 0.986 513 G CA -0.359 44.775 45.100 0.056 0.000 0.643 513 G HN 0.704 nan 8.290 nan 0.000 0.522 514 G N -0.365 108.484 108.800 0.080 0.000 2.580 514 G HA2 0.556 4.517 3.960 0.002 0.000 0.278 514 G HA3 0.556 4.517 3.960 0.002 0.000 0.278 514 G C -0.118 174.791 174.900 0.015 0.000 1.212 514 G CA 0.214 45.354 45.100 0.067 0.000 0.939 514 G HN 0.571 nan 8.290 nan 0.000 0.513 515 K N -0.446 119.955 120.400 0.002 0.000 2.185 515 K HA 0.591 4.912 4.320 0.002 0.000 0.269 515 K C 0.180 176.701 176.600 -0.133 0.000 0.987 515 K CA -0.298 55.931 56.287 -0.098 0.000 0.865 515 K CB 1.087 33.532 32.500 -0.092 0.000 1.090 515 K HN 0.587 nan 8.250 nan 0.000 0.450 516 G N 3.128 111.784 108.800 -0.240 0.000 2.416 516 G HA2 0.570 4.531 3.960 0.002 0.000 0.329 516 G HA3 0.570 4.531 3.960 0.002 0.000 0.329 516 G C -1.559 173.125 174.900 -0.360 0.000 1.173 516 G CA -0.429 44.569 45.100 -0.170 0.000 0.929 516 G HN 0.482 nan 8.290 nan 0.000 0.475 517 Y N 0.077 120.368 120.300 -0.015 0.000 2.512 517 Y HA 0.530 5.081 4.550 0.002 0.000 0.348 517 Y C -0.091 175.795 175.900 -0.022 0.000 0.990 517 Y CA -0.956 57.131 58.100 -0.021 0.000 1.033 517 Y CB 2.742 41.184 38.460 -0.030 0.000 1.259 517 Y HN 0.375 nan 8.280 nan 0.000 0.461 518 V N 2.245 122.242 119.914 0.138 0.000 2.459 518 V HA 0.796 4.917 4.120 0.002 0.000 0.295 518 V C -0.450 175.680 176.094 0.060 0.000 1.029 518 V CA -0.832 61.511 62.300 0.073 0.000 0.874 518 V CB 1.343 33.188 31.823 0.036 0.000 0.985 518 V HN 0.851 nan 8.190 nan 0.000 0.438 519 A N 3.308 126.142 122.820 0.024 0.000 2.285 519 A HA 0.542 4.863 4.320 0.002 0.000 0.310 519 A C 0.282 177.856 177.584 -0.016 0.000 1.266 519 A CA -0.560 51.474 52.037 -0.005 0.000 0.832 519 A CB 0.194 19.172 19.000 -0.037 0.000 1.163 519 A HN 0.904 nan 8.150 nan 0.000 0.499 520 N N 0.429 119.122 118.700 -0.012 0.000 2.356 520 N HA 0.063 4.804 4.740 0.002 0.000 0.178 520 N C 0.367 175.864 175.510 -0.022 0.000 1.075 520 N CA 0.989 54.030 53.050 -0.016 0.000 0.889 520 N CB 0.640 39.122 38.487 -0.009 0.000 0.999 520 N HN 0.758 nan 8.380 nan 0.000 0.464 521 T N -3.678 110.862 114.554 -0.023 0.000 2.883 521 T HA 0.332 4.683 4.350 0.002 0.000 0.296 521 T C -2.449 172.234 174.700 -0.029 0.000 1.117 521 T CA -1.937 60.149 62.100 -0.023 0.000 1.006 521 T CB 2.150 71.009 68.868 -0.015 0.000 1.191 521 T HN -0.350 nan 8.240 nan 0.000 0.508 522 P HA -0.053 nan 4.420 nan 0.000 0.216 522 P C 1.714 178.999 177.300 -0.025 0.000 1.153 522 P CA 1.798 64.882 63.100 -0.026 0.000 0.858 522 P CB -0.290 31.400 31.700 -0.016 0.000 0.789 523 A N 0.098 122.908 122.820 -0.018 0.000 1.883 523 A HA -0.271 4.050 4.320 0.002 0.000 0.217 523 A C 2.167 179.736 177.584 -0.025 0.000 1.186 523 A CA 1.925 53.952 52.037 -0.016 0.000 0.624 523 A CB -1.304 17.691 19.000 -0.009 0.000 0.822 523 A HN 0.203 nan 8.150 nan 0.000 0.444 524 E N -0.908 119.276 120.200 -0.026 0.000 2.072 524 E HA -0.164 4.187 4.350 0.002 0.000 0.191 524 E C 1.953 178.513 176.600 -0.067 0.000 0.985 524 E CA 1.078 57.460 56.400 -0.031 0.000 0.801 524 E CB -0.255 29.437 29.700 -0.013 0.000 0.750 524 E HN 0.483 nan 8.360 nan 0.000 0.452 525 L N 1.909 123.090 121.223 -0.070 0.000 2.046 525 L HA -0.206 4.135 4.340 0.002 0.000 0.208 525 L C 2.216 179.004 176.870 -0.136 0.000 1.077 525 L CA 1.908 56.685 54.840 -0.105 0.000 0.747 525 L CB -0.362 41.647 42.059 -0.082 0.000 0.896 525 L HN -0.082 nan 8.230 nan 0.000 0.432 526 K N -0.805 119.541 120.400 -0.089 0.000 2.002 526 K HA -0.166 4.155 4.320 0.002 0.000 0.209 526 K C 2.017 178.558 176.600 -0.099 0.000 1.048 526 K CA 1.452 57.695 56.287 -0.074 0.000 0.930 526 K CB -0.305 32.184 32.500 -0.017 0.000 0.714 526 K HN 0.420 nan 8.250 nan 0.000 0.438 527 A N 1.053 123.822 122.820 -0.085 0.000 1.908 527 A HA -0.134 4.187 4.320 0.002 0.000 0.218 527 A C 2.345 179.818 177.584 -0.185 0.000 1.181 527 A CA 2.023 54.009 52.037 -0.084 0.000 0.627 527 A CB -0.922 18.052 19.000 -0.043 0.000 0.818 527 A HN 0.519 nan 8.150 nan 0.000 0.445 528 A N -0.618 122.024 122.820 -0.297 0.000 1.877 528 A HA -0.048 4.273 4.320 0.002 0.000 0.216 528 A C 2.149 179.342 177.584 -0.652 0.000 1.186 528 A CA 1.808 53.436 52.037 -0.682 0.000 0.620 528 A CB -0.641 17.960 19.000 -0.663 0.000 0.822 528 A HN 0.681 nan 8.150 nan 0.000 0.443 529 L N 0.058 121.011 121.223 -0.449 0.000 2.056 529 L HA -0.120 4.221 4.340 0.002 0.000 0.207 529 L C 2.173 178.743 176.870 -0.500 0.000 1.078 529 L CA 2.370 56.912 54.840 -0.496 0.000 0.749 529 L CB -0.762 40.977 42.059 -0.533 0.000 0.901 529 L HN 0.529 nan 8.230 nan 0.000 0.433 530 E N -0.674 119.344 120.200 -0.303 0.000 2.077 530 E HA -0.283 4.068 4.350 0.002 0.000 0.193 530 E C 2.060 178.643 176.600 -0.028 0.000 0.989 530 E CA 1.437 57.811 56.400 -0.043 0.000 0.800 530 E CB -0.100 29.651 29.700 0.085 0.000 0.746 530 E HN 0.630 nan 8.360 nan 0.000 0.452 531 E N 0.525 120.672 120.200 -0.088 0.000 2.047 531 E HA -0.190 4.161 4.350 0.002 0.000 0.191 531 E C 2.046 178.646 176.600 -0.000 0.000 0.987 531 E CA 0.936 57.325 56.400 -0.019 0.000 0.799 531 E CB -0.054 29.651 29.700 0.008 0.000 0.752 531 E HN 0.212 nan 8.360 nan 0.000 0.449 532 A N 0.571 123.327 122.820 -0.107 0.000 1.865 532 A HA -0.166 4.155 4.320 0.002 0.000 0.217 532 A C 2.429 180.014 177.584 0.002 0.000 1.191 532 A CA 1.717 53.742 52.037 -0.020 0.000 0.623 532 A CB -0.850 18.078 19.000 -0.121 0.000 0.826 532 A HN 0.235 nan 8.150 nan 0.000 0.444 533 V N -0.166 119.719 119.914 -0.049 0.000 2.343 533 V HA -0.224 3.897 4.120 0.002 0.000 0.247 533 V C 3.044 179.197 176.094 0.099 0.000 1.051 533 V CA 1.893 64.218 62.300 0.041 0.000 1.036 533 V CB -1.246 30.638 31.823 0.102 0.000 0.654 533 V HN 0.624 nan 8.190 nan 0.000 0.451 534 A N 0.704 123.584 122.820 0.101 0.000 1.972 534 A HA -0.218 4.103 4.320 0.002 0.000 0.219 534 A C 2.548 180.178 177.584 0.077 0.000 1.169 534 A CA 2.181 54.275 52.037 0.095 0.000 0.635 534 A CB -0.707 18.346 19.000 0.088 0.000 0.810 534 A HN 0.699 nan 8.150 nan 0.000 0.446 535 S N -1.152 114.593 115.700 0.076 0.000 2.402 535 S HA 0.206 4.677 4.470 0.002 0.000 0.229 535 S C 1.690 176.333 174.600 0.072 0.000 1.021 535 S CA 1.448 59.694 58.200 0.076 0.000 0.974 535 S CB -0.909 62.346 63.200 0.091 0.000 0.800 535 S HN 2.021 nan 8.310 nan 0.000 0.484 536 G N 1.126 109.970 108.800 0.075 0.000 2.168 536 G HA2 -0.219 3.742 3.960 0.002 0.000 0.257 536 G HA3 -0.219 3.742 3.960 0.002 0.000 0.257 536 G C -0.019 174.926 174.900 0.076 0.000 0.997 536 G CA 0.653 45.797 45.100 0.074 0.000 0.708 536 G HN 0.598 nan 8.290 nan 0.000 0.520 537 K N -0.371 120.076 120.400 0.079 0.000 2.352 537 K HA 0.584 4.905 4.320 0.002 0.000 0.240 537 K C -2.882 173.770 176.600 0.087 0.000 1.017 537 K CA -2.297 54.038 56.287 0.080 0.000 0.851 537 K CB 1.603 34.146 32.500 0.073 0.000 1.261 537 K HN -0.071 nan 8.250 nan 0.000 0.451 538 P HA 0.212 nan 4.420 nan 0.000 0.276 538 P C -0.707 176.653 177.300 0.100 0.000 1.253 538 P CA -0.270 62.887 63.100 0.095 0.000 0.766 538 P CB 0.328 32.086 31.700 0.098 0.000 0.845 539 C N 3.832 123.197 119.300 0.109 0.000 2.802 539 C HA 0.701 5.162 4.460 0.002 0.000 0.307 539 C C -0.341 174.722 174.990 0.122 0.000 1.222 539 C CA -0.564 58.540 59.018 0.142 0.000 1.580 539 C CB 1.502 29.367 27.740 0.208 0.000 2.119 539 C HN 0.528 nan 8.230 nan 0.000 0.479 540 L N 2.599 123.905 121.223 0.138 0.000 2.410 540 L HA 0.731 5.072 4.340 0.002 0.000 0.270 540 L C -1.343 175.611 176.870 0.139 0.000 0.983 540 L CA -0.364 54.527 54.840 0.085 0.000 0.822 540 L CB 1.024 43.109 42.059 0.044 0.000 1.285 540 L HN 0.671 nan 8.230 nan 0.000 0.409 541 I N 4.138 124.743 120.570 0.058 0.000 2.355 541 I HA 0.288 4.459 4.170 0.002 0.000 0.288 541 I C -0.399 175.712 176.117 -0.011 0.000 0.999 541 I CA -0.516 60.816 61.300 0.053 0.000 1.163 541 I CB 1.504 39.471 38.000 -0.056 0.000 1.316 541 I HN 0.543 nan 8.210 nan 0.000 0.454 542 N N 6.009 124.724 118.700 0.026 0.000 2.602 542 N HA 0.327 5.068 4.740 0.002 0.000 0.238 542 N C -0.444 175.064 175.510 -0.004 0.000 1.084 542 N CA -0.207 52.851 53.050 0.013 0.000 0.952 542 N CB 0.865 39.393 38.487 0.068 0.000 1.244 542 N HN 0.676 nan 8.380 nan 0.000 0.512 543 A N 4.205 126.999 122.820 -0.044 0.000 2.302 543 A HA 0.366 4.687 4.320 0.002 0.000 0.295 543 A C 0.176 177.725 177.584 -0.058 0.000 1.235 543 A CA -0.511 51.492 52.037 -0.057 0.000 0.876 543 A CB 0.001 18.951 19.000 -0.083 0.000 1.133 543 A HN 0.552 nan 8.150 nan 0.000 0.533 544 M N 4.513 124.085 119.600 -0.046 0.000 2.201 544 M HA 0.257 4.738 4.480 0.002 0.000 0.345 544 M C -0.447 175.808 176.300 -0.074 0.000 1.352 544 M CA -0.277 54.998 55.300 -0.042 0.000 1.218 544 M CB -0.627 31.959 32.600 -0.022 0.000 1.512 544 M HN 0.362 nan 8.290 nan 0.000 0.447 545 I N 2.014 122.522 120.570 -0.103 0.000 2.385 545 I HA 0.175 4.346 4.170 0.002 0.000 0.294 545 I C 0.643 176.701 176.117 -0.099 0.000 0.988 545 I CA -0.770 60.431 61.300 -0.166 0.000 1.265 545 I CB 0.993 38.803 38.000 -0.315 0.000 1.388 545 I HN 0.498 nan 8.210 nan 0.000 0.480 546 D N 8.434 128.783 120.400 -0.084 0.000 2.581 546 D HA -0.032 4.609 4.640 0.002 0.000 0.238 546 D C -1.630 174.671 176.300 0.001 0.000 1.145 546 D CA -1.016 52.967 54.000 -0.029 0.000 0.866 546 D CB 1.246 42.038 40.800 -0.013 0.000 1.151 546 D HN 0.227 nan 8.370 nan 0.000 0.500 547 P HA -0.110 nan 4.420 nan 0.000 0.221 547 P C 0.542 177.885 177.300 0.070 0.000 1.145 547 P CA 0.912 64.039 63.100 0.045 0.000 0.795 547 P CB 0.311 32.033 31.700 0.036 0.000 0.775 548 D N -1.757 118.681 120.400 0.063 0.000 2.349 548 D HA 0.150 4.791 4.640 0.002 0.000 0.214 548 D C 1.775 178.134 176.300 0.100 0.000 1.063 548 D CA 0.111 54.155 54.000 0.073 0.000 0.847 548 D CB -0.275 40.556 40.800 0.051 0.000 0.933 548 D HN -0.087 nan 8.370 nan 0.000 0.513 549 A N -0.083 122.815 122.820 0.129 0.000 1.930 549 A HA 0.235 4.556 4.320 0.002 0.000 0.217 549 A C 1.614 179.363 177.584 0.275 0.000 1.175 549 A CA 1.132 53.284 52.037 0.192 0.000 0.627 549 A CB -0.751 18.351 19.000 0.170 0.000 0.815 549 A HN 0.283 nan 8.150 nan 0.000 0.443 550 G N -1.036 107.962 108.800 0.329 0.000 2.599 550 G HA2 0.475 4.436 3.960 0.002 0.000 0.264 550 G HA3 0.475 4.436 3.960 0.002 0.000 0.264 550 G C -0.027 174.916 174.900 0.073 0.000 1.200 550 G CA 0.310 45.511 45.100 0.169 0.000 0.896 550 G HN 1.066 nan 8.290 nan 0.000 0.536 551 V N -1.574 118.331 119.914 -0.015 0.000 3.019 551 V HA 0.703 4.824 4.120 0.002 0.000 0.317 551 V C 0.035 176.057 176.094 -0.120 0.000 1.094 551 V CA -1.317 60.959 62.300 -0.040 0.000 1.000 551 V CB 1.752 33.537 31.823 -0.064 0.000 1.060 551 V HN 0.747 nan 8.190 nan 0.000 0.443 552 E N 1.858 121.951 120.200 -0.178 0.000 2.498 552 E HA 0.204 4.555 4.350 0.002 0.000 0.252 552 E C 0.720 176.918 176.600 -0.669 0.000 1.025 552 E CA 1.380 57.506 56.400 -0.457 0.000 0.938 552 E CB -0.129 29.418 29.700 -0.256 0.000 0.947 552 E HN 1.117 nan 8.360 nan 0.000 0.478 553 S N 2.558 117.426 115.700 -1.387 0.000 3.358 553 S HA -0.268 4.203 4.470 0.002 0.000 0.309 553 S C 1.005 175.437 174.600 -0.280 0.000 1.247 553 S CA 0.720 58.463 58.200 -0.762 0.000 0.961 553 S CB -2.218 60.715 63.200 -0.445 0.000 1.074 553 S HN 1.331 nan 8.310 nan 0.000 0.625 554 G N 1.967 110.627 108.800 -0.233 0.000 2.622 554 G HA2 -0.437 3.524 3.960 0.002 0.000 0.307 554 G HA3 -0.437 3.524 3.960 0.002 0.000 0.307 554 G C 0.572 175.406 174.900 -0.108 0.000 1.226 554 G CA 0.720 45.735 45.100 -0.141 0.000 0.997 554 G HN 0.449 nan 8.290 nan 0.000 0.551 555 R N 0.864 121.324 120.500 -0.066 0.000 2.235 555 R HA 0.046 4.387 4.340 0.002 0.000 0.213 555 R C 2.291 178.581 176.300 -0.017 0.000 1.059 555 R CA 1.467 57.544 56.100 -0.040 0.000 0.997 555 R CB -0.562 29.724 30.300 -0.024 0.000 0.884 555 R HN 0.859 nan 8.270 nan 0.000 0.462 556 I N -1.899 118.666 120.570 -0.010 0.000 3.850 556 I HA 0.200 4.371 4.170 0.002 0.000 0.333 556 I C 1.509 177.601 176.117 -0.041 0.000 1.511 556 I CA -0.228 61.083 61.300 0.019 0.000 1.199 556 I CB 0.227 38.285 38.000 0.098 0.000 1.217 556 I HN -0.184 nan 8.210 nan 0.000 0.423 557 K N 2.220 122.571 120.400 -0.082 0.000 2.089 557 K HA -0.238 4.083 4.320 0.002 0.000 0.210 557 K C 2.219 178.780 176.600 -0.066 0.000 1.048 557 K CA 2.443 58.663 56.287 -0.112 0.000 0.926 557 K CB -0.053 32.384 32.500 -0.104 0.000 0.714 557 K HN 0.658 nan 8.250 nan 0.000 0.448 558 S N 0.446 116.127 115.700 -0.031 0.000 2.474 558 S HA -0.077 4.394 4.470 0.002 0.000 0.235 558 S C 1.784 176.384 174.600 -0.000 0.000 0.997 558 S CA 0.779 58.973 58.200 -0.010 0.000 0.949 558 S CB -0.373 62.831 63.200 0.007 0.000 0.766 558 S HN 0.344 nan 8.310 nan 0.000 0.517 559 L N 0.967 122.189 121.223 -0.001 0.000 2.478 559 L HA 0.121 4.462 4.340 0.002 0.000 0.223 559 L C 0.787 177.646 176.870 -0.020 0.000 1.140 559 L CA 0.043 54.883 54.840 0.000 0.000 0.842 559 L CB -0.723 41.339 42.059 0.004 0.000 0.953 559 L HN 0.311 nan 8.230 nan 0.000 0.452 560 N N 0.707 119.389 118.700 -0.030 0.000 2.479 560 N HA 0.072 4.813 4.740 0.002 0.000 0.257 560 N C -0.411 175.090 175.510 -0.015 0.000 1.232 560 N CA 0.102 53.135 53.050 -0.027 0.000 0.920 560 N CB 1.969 40.433 38.487 -0.038 0.000 1.105 560 N HN -0.178 nan 8.380 nan 0.000 0.444 561 V N 2.663 122.570 119.914 -0.010 0.000 2.383 561 V HA 0.290 4.411 4.120 0.002 0.000 0.275 561 V C 0.383 176.475 176.094 -0.002 0.000 1.036 561 V CA -0.596 61.700 62.300 -0.007 0.000 0.889 561 V CB 1.368 33.185 31.823 -0.009 0.000 0.985 561 V HN 0.268 nan 8.190 nan 0.000 0.459 562 V N 3.350 123.263 119.914 -0.001 0.000 2.628 562 V HA 0.466 4.587 4.120 0.002 0.000 0.306 562 V C 0.296 176.391 176.094 0.002 0.000 1.045 562 V CA -0.534 61.767 62.300 0.001 0.000 0.905 562 V CB 2.171 33.994 31.823 0.000 0.000 0.997 562 V HN 0.846 nan 8.190 nan 0.000 0.436 563 S N 2.185 117.887 115.700 0.004 0.000 2.548 563 S HA 0.317 4.788 4.470 0.002 0.000 0.277 563 S C 0.621 175.223 174.600 0.003 0.000 1.315 563 S CA -0.265 57.937 58.200 0.003 0.000 1.050 563 S CB 0.494 63.696 63.200 0.004 0.000 0.918 563 S HN 0.762 nan 8.310 nan 0.000 0.497 564 K N 2.589 122.990 120.400 0.002 0.000 2.374 564 K HA 0.277 4.598 4.320 0.002 0.000 0.202 564 K C -0.365 176.237 176.600 0.002 0.000 1.040 564 K CA -0.097 56.191 56.287 0.002 0.000 1.085 564 K CB 0.841 33.342 32.500 0.002 0.000 0.873 564 K HN 0.380 nan 8.250 nan 0.000 0.539 565 V N 0.000 119.915 119.914 0.002 0.000 2.409 565 V HA 0.000 4.121 4.120 0.002 0.000 0.244 565 V CA 0.000 62.301 62.300 0.002 0.000 1.235 565 V CB 0.000 31.824 31.823 0.002 0.000 1.184 565 V HN 0.000 nan 8.190 nan 0.000 0.556