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 3k2q_1_A DATA FIRST_RESID 3 DATA SEQUENCE IKNAFYAQSG GVTAVINASA CGVIQTARKH PDQIGKVYAG RNGIIGALKE DATA SEQUENCE ELIDTSLESD DAIQALIHTP GGAFGSCRYK XXXXXXXXRE YERLIEVFRA DATA SEQUENCE HDIGYFFYNG GGDSQDTAYK VSQLADRMGY PITCIGVPKT VDNDLPFTDC DATA SEQUENCE CPGFGSVAKY IATSTLEASL DIKSMCETST KVFILEVMGR HAGWIAAAGG DATA SEQUENCE LAGQSEGEPP HVILFPEIPF NREKFLERVD QCVRDYGYCV VVASEGAQYE DATA SEQUENCE XXRFXXXXXX XXXXXXXXXX GVAPALANMV KQALGHKYHW AVADYLQRAA DATA SEQUENCE RHIASATDVE QAYAVGKAAV EMALAGKQAL MPTIVRDQAK PYRWSIGEAN DATA SEQUENCE LSEVANQEKK MPIHYITDNG FGITQDCRDY LQPLIAGESF PPFDDGLPRV DATA SEQUENCE AKLKNQLVEK KLRTEFEL 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.088 176.117 -0.048 0.000 1.063 3 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 3 I CB 0.000 37.947 38.000 -0.089 0.000 1.214 4 K N 0.304 120.739 120.400 0.057 0.000 2.391 4 K HA 0.318 4.637 4.320 -0.000 0.000 0.197 4 K C 0.500 177.236 176.600 0.227 0.000 1.087 4 K CA -0.125 56.262 56.287 0.166 0.000 1.012 4 K CB 0.519 33.097 32.500 0.130 0.000 0.925 4 K HN 0.374 nan 8.250 nan 0.000 0.547 5 N N 1.022 119.823 118.700 0.169 0.000 2.445 5 N HA 0.293 5.033 4.740 -0.000 0.000 0.264 5 N C -0.673 174.985 175.510 0.247 0.000 1.227 5 N CA 0.009 53.150 53.050 0.151 0.000 0.963 5 N CB 1.389 39.960 38.487 0.139 0.000 1.188 5 N HN 0.010 nan 8.380 nan 0.000 0.491 6 A N 0.290 123.238 122.820 0.214 0.000 2.380 6 A HA 0.675 4.995 4.320 -0.000 0.000 0.315 6 A C -1.489 176.281 177.584 0.310 0.000 1.101 6 A CA -0.624 51.601 52.037 0.314 0.000 0.771 6 A CB 0.919 20.183 19.000 0.440 0.000 1.287 6 A HN 0.576 nan 8.150 nan 0.000 0.436 7 F N 1.566 121.600 119.950 0.139 0.000 2.477 7 F HA 0.621 5.148 4.527 -0.000 0.000 0.335 7 F C -1.304 174.724 175.800 0.380 0.000 1.130 7 F CA -0.639 57.463 58.000 0.171 0.000 0.948 7 F CB 1.334 40.266 39.000 -0.113 0.000 1.154 7 F HN 0.630 nan 8.300 nan 0.000 0.439 8 Y N 5.369 125.413 120.300 -0.427 0.000 2.393 8 Y HA 0.809 5.359 4.550 -0.000 0.000 0.341 8 Y C -1.313 174.281 175.900 -0.510 0.000 0.988 8 Y CA -0.790 57.171 58.100 -0.231 0.000 1.078 8 Y CB 1.484 39.856 38.460 -0.147 0.000 1.203 8 Y HN 0.839 nan 8.280 nan 0.000 0.453 9 A N 5.412 127.757 122.820 -0.792 0.000 2.572 9 A HA 0.618 4.938 4.320 -0.000 0.000 0.295 9 A C -1.613 175.760 177.584 -0.351 0.000 1.072 9 A CA -0.965 50.826 52.037 -0.411 0.000 0.691 9 A CB 1.732 20.839 19.000 0.177 0.000 1.291 9 A HN 0.782 nan 8.150 nan 0.000 0.404 10 Q N 0.056 119.777 119.800 -0.132 0.000 2.248 10 Q HA 0.733 5.073 4.340 -0.000 0.000 0.263 10 Q C -0.568 175.437 176.000 0.008 0.000 1.007 10 Q CA -0.642 55.110 55.803 -0.085 0.000 0.877 10 Q CB 2.037 30.779 28.738 0.008 0.000 1.315 10 Q HN 0.699 nan 8.270 nan 0.000 0.454 11 S N -0.352 115.291 115.700 -0.096 0.000 2.536 11 S HA 0.755 5.224 4.470 -0.000 0.000 0.271 11 S C -0.460 174.106 174.600 -0.056 0.000 1.134 11 S CA 0.401 58.553 58.200 -0.080 0.000 0.897 11 S CB 1.263 64.269 63.200 -0.323 0.000 1.094 11 S HN 0.995 nan 8.310 nan 0.000 0.473 12 G N 2.294 111.098 108.800 0.006 0.000 2.632 12 G HA2 0.103 4.063 3.960 -0.000 0.000 0.224 12 G HA3 0.103 4.063 3.960 -0.000 0.000 0.224 12 G C 0.318 175.226 174.900 0.014 0.000 1.341 12 G CA -0.234 44.875 45.100 0.016 0.000 0.880 12 G HN 1.528 nan 8.290 nan 0.000 0.566 13 G N -0.621 108.191 108.800 0.019 0.000 2.441 13 G HA2 0.634 4.594 3.960 -0.000 0.000 0.243 13 G HA3 0.634 4.594 3.960 -0.000 0.000 0.243 13 G C 0.847 175.735 174.900 -0.020 0.000 1.281 13 G CA 0.782 45.885 45.100 0.004 0.000 0.854 13 G HN 2.030 nan 8.290 nan 0.000 0.560 14 V N 0.492 120.371 119.914 -0.057 0.000 3.385 14 V HA 0.795 4.915 4.120 -0.000 0.000 0.301 14 V C 0.553 176.615 176.094 -0.052 0.000 1.082 14 V CA -0.456 61.809 62.300 -0.058 0.000 1.085 14 V CB 1.184 32.955 31.823 -0.087 0.000 1.152 14 V HN 0.709 nan 8.190 nan 0.000 0.465 15 T N -0.023 114.505 114.554 -0.044 0.000 2.865 15 T HA 0.694 5.044 4.350 -0.000 0.000 0.294 15 T C 0.909 175.580 174.700 -0.048 0.000 1.119 15 T CA 0.095 62.173 62.100 -0.037 0.000 1.007 15 T CB 1.749 70.607 68.868 -0.016 0.000 1.225 15 T HN 1.103 nan 8.240 nan 0.000 0.515 16 A N 0.611 123.401 122.820 -0.051 0.000 2.067 16 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 16 A C 1.742 179.302 177.584 -0.039 0.000 1.158 16 A CA 1.808 53.814 52.037 -0.052 0.000 0.661 16 A CB -0.518 18.445 19.000 -0.062 0.000 0.801 16 A HN 0.909 nan 8.150 nan 0.000 0.452 17 V N -3.646 116.249 119.914 -0.031 0.000 3.346 17 V HA 0.333 4.453 4.120 -0.000 0.000 0.309 17 V C 1.493 177.584 176.094 -0.004 0.000 1.457 17 V CA 0.265 62.555 62.300 -0.017 0.000 1.069 17 V CB -0.531 31.282 31.823 -0.017 0.000 0.944 17 V HN 0.387 nan 8.190 nan 0.000 0.449 18 I N 1.177 121.744 120.570 -0.004 0.000 2.454 18 I HA -0.151 4.018 4.170 -0.000 0.000 0.254 18 I C 2.079 178.221 176.117 0.043 0.000 1.156 18 I CA 1.519 62.834 61.300 0.025 0.000 1.433 18 I CB 0.024 38.038 38.000 0.024 0.000 1.082 18 I HN 0.371 nan 8.210 nan 0.000 0.432 19 N N 1.174 119.871 118.700 -0.005 0.000 2.396 19 N HA -0.026 4.714 4.740 -0.000 0.000 0.180 19 N C 1.780 177.277 175.510 -0.021 0.000 1.028 19 N CA 1.122 54.152 53.050 -0.034 0.000 0.893 19 N CB -0.081 38.338 38.487 -0.113 0.000 0.967 19 N HN 0.476 nan 8.380 nan 0.000 0.440 20 A N 0.322 123.147 122.820 0.007 0.000 1.898 20 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 20 A C 2.468 180.078 177.584 0.042 0.000 1.181 20 A CA 1.432 53.507 52.037 0.062 0.000 0.620 20 A CB -0.552 18.495 19.000 0.079 0.000 0.819 20 A HN 0.214 nan 8.150 nan 0.000 0.442 21 S N 0.051 115.754 115.700 0.006 0.000 2.356 21 S HA -0.082 4.388 4.470 -0.000 0.000 0.223 21 S C 2.333 176.839 174.600 -0.156 0.000 1.032 21 S CA 1.255 59.425 58.200 -0.050 0.000 1.005 21 S CB -0.535 62.688 63.200 0.037 0.000 0.867 21 S HN 0.809 nan 8.310 nan 0.000 0.449 22 A N 0.181 122.936 122.820 -0.108 0.000 1.940 22 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 22 A C 2.435 179.830 177.584 -0.315 0.000 1.176 22 A CA 1.742 53.560 52.037 -0.365 0.000 0.631 22 A CB -1.353 17.632 19.000 -0.024 0.000 0.814 22 A HN 0.639 nan 8.150 nan 0.000 0.446 23 C N -0.793 118.417 119.300 -0.149 0.000 2.453 23 C HA 0.096 4.556 4.460 -0.000 0.000 0.277 23 C C 2.966 177.829 174.990 -0.211 0.000 1.262 23 C CA 1.126 60.104 59.018 -0.067 0.000 1.718 23 C CB -1.538 26.266 27.740 0.107 0.000 2.031 23 C HN 0.611 nan 8.230 nan 0.000 0.480 24 G N -0.325 108.146 108.800 -0.548 0.000 2.442 24 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 24 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 24 G C 1.810 176.298 174.900 -0.686 0.000 1.141 24 G CA 1.294 45.619 45.100 -1.291 0.000 0.763 24 G HN 0.585 nan 8.290 nan 0.000 0.554 25 V N 0.546 120.137 119.914 -0.538 0.000 2.346 25 V HA 0.018 4.137 4.120 -0.000 0.000 0.244 25 V C 2.627 178.440 176.094 -0.469 0.000 1.037 25 V CA 1.377 63.346 62.300 -0.553 0.000 1.029 25 V CB -0.256 31.187 31.823 -0.633 0.000 0.663 25 V HN 0.412 nan 8.190 nan 0.000 0.454 26 I N -0.097 120.237 120.570 -0.393 0.000 2.202 26 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 26 I C 2.773 178.791 176.117 -0.165 0.000 1.091 26 I CA 1.874 63.018 61.300 -0.261 0.000 1.368 26 I CB -0.417 37.470 38.000 -0.188 0.000 1.058 26 I HN 0.394 nan 8.210 nan 0.000 0.410 27 Q N 0.080 119.807 119.800 -0.121 0.000 2.084 27 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 27 Q C 2.289 178.266 176.000 -0.037 0.000 0.978 27 Q CA 2.296 58.078 55.803 -0.035 0.000 0.844 27 Q CB -0.371 28.413 28.738 0.076 0.000 0.898 27 Q HN 0.631 nan 8.270 nan 0.000 0.426 28 T N -1.440 113.065 114.554 -0.082 0.000 2.904 28 T HA 0.022 4.371 4.350 -0.000 0.000 0.267 28 T C 1.980 176.693 174.700 0.022 0.000 1.059 28 T CA 0.911 62.999 62.100 -0.020 0.000 1.137 28 T CB -0.153 68.667 68.868 -0.081 0.000 0.879 28 T HN 0.252 nan 8.240 nan 0.000 0.467 29 A N 2.072 124.827 122.820 -0.108 0.000 1.933 29 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 29 A C 2.559 180.131 177.584 -0.020 0.000 1.175 29 A CA 1.202 53.178 52.037 -0.101 0.000 0.628 29 A CB -0.640 18.251 19.000 -0.182 0.000 0.814 29 A HN 0.556 nan 8.150 nan 0.000 0.444 30 R N -0.355 120.122 120.500 -0.038 0.000 2.285 30 R HA -0.018 4.322 4.340 -0.000 0.000 0.213 30 R C 1.018 177.297 176.300 -0.034 0.000 1.068 30 R CA 1.041 57.122 56.100 -0.033 0.000 1.004 30 R CB -0.128 30.149 30.300 -0.038 0.000 0.873 30 R HN 0.441 nan 8.270 nan 0.000 0.467 31 K N 0.020 120.403 120.400 -0.027 0.000 2.437 31 K HA 0.054 4.373 4.320 -0.000 0.000 0.198 31 K C -0.059 176.271 176.600 -0.449 0.000 1.024 31 K CA 0.341 56.524 56.287 -0.172 0.000 1.148 31 K CB 0.418 32.820 32.500 -0.164 0.000 0.860 31 K HN 0.274 nan 8.250 nan 0.000 0.515 32 H N -0.203 118.837 119.070 -0.050 0.000 3.038 32 H HA 0.091 4.647 4.556 -0.000 0.000 0.223 32 H C -2.111 173.198 175.328 -0.031 0.000 1.400 32 H CA -1.197 54.827 56.048 -0.041 0.000 1.153 32 H CB 0.870 30.598 29.762 -0.058 0.000 2.234 32 H HN 0.050 nan 8.280 nan 0.000 0.541 33 P HA -0.166 nan 4.420 nan 0.000 0.222 33 P C 0.866 178.190 177.300 0.040 0.000 1.142 33 P CA 1.259 64.372 63.100 0.023 0.000 0.788 33 P CB 0.255 31.954 31.700 -0.002 0.000 0.767 34 D N -1.330 119.101 120.400 0.052 0.000 2.339 34 D HA -0.044 4.596 4.640 -0.000 0.000 0.217 34 D C 1.440 177.789 176.300 0.082 0.000 1.050 34 D CA 0.314 54.349 54.000 0.058 0.000 0.856 34 D CB -0.013 40.816 40.800 0.048 0.000 0.922 34 D HN 0.302 nan 8.370 nan 0.000 0.518 35 Q N -0.277 119.581 119.800 0.098 0.000 2.384 35 Q HA 0.350 4.690 4.340 -0.000 0.000 0.264 35 Q C 0.387 176.466 176.000 0.132 0.000 0.825 35 Q CA 0.169 56.040 55.803 0.113 0.000 0.984 35 Q CB 2.015 30.804 28.738 0.084 0.000 1.183 35 Q HN 0.177 nan 8.270 nan 0.000 0.537 36 I N 0.551 121.165 120.570 0.074 0.000 2.498 36 I HA 0.377 4.546 4.170 -0.000 0.000 0.290 36 I C 0.309 176.456 176.117 0.051 0.000 1.032 36 I CA -0.761 60.578 61.300 0.064 0.000 1.073 36 I CB 2.020 39.972 38.000 -0.080 0.000 1.251 36 I HN 0.087 nan 8.210 nan 0.000 0.426 37 G N 5.388 114.225 108.800 0.062 0.000 3.311 37 G HA2 0.250 4.210 3.960 -0.000 0.000 0.169 37 G HA3 0.250 4.210 3.960 -0.000 0.000 0.169 37 G C 0.007 174.870 174.900 -0.063 0.000 1.852 37 G CA -0.364 44.741 45.100 0.010 0.000 1.010 37 G HN 0.492 nan 8.290 nan 0.000 0.530 38 K N -0.353 119.957 120.400 -0.151 0.000 2.237 38 K HA 0.417 4.737 4.320 -0.000 0.000 0.270 38 K C -0.912 175.449 176.600 -0.399 0.000 1.015 38 K CA -0.294 55.806 56.287 -0.312 0.000 0.949 38 K CB 1.953 34.155 32.500 -0.497 0.000 0.976 38 K HN 0.028 nan 8.250 nan 0.000 0.472 39 V N 4.302 124.021 119.914 -0.325 0.000 2.333 39 V HA 0.142 4.262 4.120 -0.000 0.000 0.274 39 V C -0.864 175.078 176.094 -0.254 0.000 1.028 39 V CA -0.598 61.571 62.300 -0.217 0.000 0.851 39 V CB -0.176 31.558 31.823 -0.148 0.000 1.000 39 V HN 0.504 nan 8.190 nan 0.000 0.456 40 Y N 2.856 123.155 120.300 -0.000 0.000 2.310 40 Y HA 0.694 5.244 4.550 -0.000 0.000 0.326 40 Y C 0.541 176.302 175.900 -0.232 0.000 1.151 40 Y CA -0.861 57.210 58.100 -0.049 0.000 1.195 40 Y CB 1.556 40.066 38.460 0.083 0.000 1.210 40 Y HN 0.644 nan 8.280 nan 0.000 0.483 41 A N 1.468 124.195 122.820 -0.156 0.000 2.342 41 A HA 0.691 5.011 4.320 -0.000 0.000 0.323 41 A C 0.158 177.571 177.584 -0.286 0.000 1.125 41 A CA -0.468 51.283 52.037 -0.476 0.000 0.785 41 A CB 0.491 18.886 19.000 -1.010 0.000 1.221 41 A HN 0.906 nan 8.150 nan 0.000 0.463 42 G N 1.678 110.240 108.800 -0.396 0.000 2.358 42 G HA2 0.385 4.345 3.960 -0.000 0.000 0.273 42 G HA3 0.385 4.345 3.960 -0.000 0.000 0.273 42 G C 0.203 175.151 174.900 0.081 0.000 1.215 42 G CA -0.444 44.696 45.100 0.067 0.000 0.910 42 G HN 0.718 nan 8.290 nan 0.000 0.467 43 R N 2.686 123.243 120.500 0.095 0.000 2.421 43 R HA -0.018 4.322 4.340 -0.000 0.000 0.305 43 R C 0.519 176.868 176.300 0.083 0.000 1.039 43 R CA 0.246 56.401 56.100 0.092 0.000 1.003 43 R CB -0.443 29.890 30.300 0.055 0.000 0.959 43 R HN 0.874 nan 8.270 nan 0.000 0.427 44 N N 2.315 121.074 118.700 0.099 0.000 2.754 44 N HA -0.252 4.488 4.740 -0.000 0.000 0.248 44 N C 0.313 175.878 175.510 0.091 0.000 1.093 44 N CA 0.463 53.558 53.050 0.075 0.000 0.699 44 N CB -0.685 37.822 38.487 0.033 0.000 1.016 44 N HN 1.069 nan 8.380 nan 0.000 0.552 45 G N 0.322 109.201 108.800 0.132 0.000 2.568 45 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.222 45 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.222 45 G C 0.733 175.777 174.900 0.239 0.000 1.321 45 G CA -0.161 45.055 45.100 0.193 0.000 0.893 45 G HN 0.435 nan 8.290 nan 0.000 0.569 46 I N -0.287 120.450 120.570 0.279 0.000 2.756 46 I HA 0.006 4.176 4.170 -0.000 0.000 0.262 46 I C 2.530 178.659 176.117 0.019 0.000 1.225 46 I CA 0.596 62.006 61.300 0.183 0.000 1.472 46 I CB -0.595 37.471 38.000 0.111 0.000 1.094 46 I HN 0.377 nan 8.210 nan 0.000 0.454 47 I N 2.746 123.302 120.570 -0.023 0.000 2.315 47 I HA -0.206 3.964 4.170 -0.000 0.000 0.251 47 I C 2.747 178.794 176.117 -0.117 0.000 1.125 47 I CA 1.831 63.022 61.300 -0.182 0.000 1.392 47 I CB -1.886 35.994 38.000 -0.200 0.000 1.065 47 I HN 0.360 nan 8.210 nan 0.000 0.424 48 G N 0.551 109.348 108.800 -0.005 0.000 2.418 48 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 48 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 48 G C 1.865 176.756 174.900 -0.015 0.000 1.158 48 G CA 1.011 46.127 45.100 0.027 0.000 0.771 48 G HN 0.499 nan 8.290 nan 0.000 0.545 49 A N 0.257 123.056 122.820 -0.035 0.000 1.873 49 A HA 0.133 4.453 4.320 -0.000 0.000 0.215 49 A C 2.360 179.740 177.584 -0.339 0.000 1.186 49 A CA 1.363 53.209 52.037 -0.319 0.000 0.616 49 A CB -0.454 18.125 19.000 -0.703 0.000 0.823 49 A HN 0.278 nan 8.150 nan 0.000 0.442 50 L N -0.093 120.958 121.223 -0.288 0.000 2.012 50 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 50 L C 2.040 178.781 176.870 -0.216 0.000 1.073 50 L CA 2.074 56.757 54.840 -0.261 0.000 0.748 50 L CB -0.509 41.406 42.059 -0.240 0.000 0.891 50 L HN 0.356 nan 8.230 nan 0.000 0.431 51 K N -0.589 119.694 120.400 -0.195 0.000 2.458 51 K HA 0.020 4.340 4.320 -0.000 0.000 0.194 51 K C 0.257 176.771 176.600 -0.144 0.000 1.024 51 K CA 0.063 56.243 56.287 -0.177 0.000 1.108 51 K CB 0.095 32.488 32.500 -0.179 0.000 0.846 51 K HN 0.209 nan 8.250 nan 0.000 0.518 52 E N 1.945 122.055 120.200 -0.149 0.000 2.320 52 E HA -0.218 4.132 4.350 -0.000 0.000 0.234 52 E C -1.364 175.173 176.600 -0.105 0.000 1.183 52 E CA 0.333 56.657 56.400 -0.126 0.000 0.713 52 E CB -0.972 28.676 29.700 -0.087 0.000 1.226 52 E HN 0.370 nan 8.360 nan 0.000 0.382 53 E N 1.043 121.190 120.200 -0.087 0.000 2.267 53 E HA 0.223 4.573 4.350 -0.000 0.000 0.241 53 E C -0.868 175.708 176.600 -0.040 0.000 0.950 53 E CA -0.631 55.732 56.400 -0.062 0.000 0.776 53 E CB 0.656 30.330 29.700 -0.043 0.000 1.207 53 E HN 0.058 nan 8.360 nan 0.000 0.436 54 L N 3.254 124.412 121.223 -0.109 0.000 2.275 54 L HA 0.378 4.718 4.340 -0.000 0.000 0.288 54 L C -0.050 176.778 176.870 -0.069 0.000 1.046 54 L CA -0.326 54.445 54.840 -0.114 0.000 0.805 54 L CB 0.903 42.711 42.059 -0.418 0.000 1.193 54 L HN 0.444 nan 8.230 nan 0.000 0.426 55 I N 2.866 123.445 120.570 0.015 0.000 2.371 55 I HA 0.109 4.279 4.170 -0.000 0.000 0.290 55 I C 0.122 176.329 176.117 0.149 0.000 1.028 55 I CA -0.375 60.957 61.300 0.053 0.000 1.345 55 I CB 1.028 39.047 38.000 0.033 0.000 1.407 55 I HN 0.519 nan 8.210 nan 0.000 0.501 56 D N 5.319 125.827 120.400 0.181 0.000 2.422 56 D HA 0.015 4.654 4.640 -0.000 0.000 0.227 56 D C 1.303 177.659 176.300 0.094 0.000 1.190 56 D CA -0.201 53.945 54.000 0.245 0.000 0.905 56 D CB 0.850 41.793 40.800 0.239 0.000 1.034 56 D HN 0.647 nan 8.370 nan 0.000 0.507 57 T N -0.415 114.150 114.554 0.019 0.000 3.160 57 T HA -0.104 4.246 4.350 -0.000 0.000 0.257 57 T C 1.642 176.337 174.700 -0.009 0.000 1.147 57 T CA 0.781 62.881 62.100 0.001 0.000 1.064 57 T CB -0.181 68.645 68.868 -0.069 0.000 0.949 57 T HN 0.205 nan 8.240 nan 0.000 0.526 58 S N 1.385 117.069 115.700 -0.027 0.000 2.461 58 S HA 0.138 4.608 4.470 -0.000 0.000 0.228 58 S C 1.791 176.394 174.600 0.004 0.000 1.005 58 S CA 0.057 58.239 58.200 -0.030 0.000 0.942 58 S CB -0.767 62.401 63.200 -0.054 0.000 0.776 58 S HN 0.586 nan 8.310 nan 0.000 0.514 59 L N 0.496 121.735 121.223 0.027 0.000 2.610 59 L HA 0.295 4.635 4.340 -0.000 0.000 0.232 59 L C 0.595 177.485 176.870 0.034 0.000 1.149 59 L CA 0.238 55.098 54.840 0.034 0.000 0.872 59 L CB -0.457 41.631 42.059 0.048 0.000 0.992 59 L HN 0.202 nan 8.230 nan 0.000 0.447 60 E N 0.738 120.959 120.200 0.034 0.000 2.227 60 E HA 0.170 4.520 4.350 -0.000 0.000 0.282 60 E C 0.076 176.689 176.600 0.022 0.000 1.015 60 E CA -0.236 56.186 56.400 0.037 0.000 0.823 60 E CB 1.059 30.793 29.700 0.058 0.000 1.081 60 E HN 0.127 nan 8.360 nan 0.000 0.396 61 S N 2.587 118.298 115.700 0.019 0.000 2.579 61 S HA 0.063 4.532 4.470 -0.000 0.000 0.275 61 S C 0.586 175.192 174.600 0.010 0.000 1.345 61 S CA -0.598 57.609 58.200 0.013 0.000 1.031 61 S CB 0.835 64.043 63.200 0.012 0.000 0.892 61 S HN 0.452 nan 8.310 nan 0.000 0.529 62 D N 1.210 121.614 120.400 0.007 0.000 2.149 62 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 62 D C 1.245 177.550 176.300 0.010 0.000 0.990 62 D CA 1.398 55.402 54.000 0.006 0.000 0.839 62 D CB -0.332 40.470 40.800 0.004 0.000 0.948 62 D HN 0.629 nan 8.370 nan 0.000 0.460 63 D N 0.373 120.780 120.400 0.011 0.000 2.084 63 D HA -0.097 4.543 4.640 -0.000 0.000 0.194 63 D C 2.074 178.380 176.300 0.010 0.000 0.990 63 D CA 1.484 55.494 54.000 0.016 0.000 0.826 63 D CB -0.453 40.358 40.800 0.018 0.000 0.971 63 D HN 0.120 nan 8.370 nan 0.000 0.453 64 A N 1.284 124.107 122.820 0.005 0.000 1.873 64 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 64 A C 2.208 179.776 177.584 -0.026 0.000 1.193 64 A CA 1.290 53.321 52.037 -0.010 0.000 0.629 64 A CB -0.740 18.260 19.000 0.001 0.000 0.826 64 A HN 0.178 nan 8.150 nan 0.000 0.447 65 I N -0.205 120.362 120.570 -0.005 0.000 2.264 65 I HA -0.246 3.923 4.170 -0.000 0.000 0.248 65 I C 2.604 178.712 176.117 -0.015 0.000 1.111 65 I CA 2.093 63.391 61.300 -0.003 0.000 1.382 65 I CB -1.390 36.615 38.000 0.009 0.000 1.060 65 I HN 0.514 nan 8.210 nan 0.000 0.418 66 Q N 1.522 121.320 119.800 -0.004 0.000 2.170 66 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 66 Q C 2.183 178.162 176.000 -0.034 0.000 0.976 66 Q CA 2.053 57.860 55.803 0.007 0.000 0.858 66 Q CB -0.353 28.401 28.738 0.026 0.000 0.907 66 Q HN 0.447 nan 8.270 nan 0.000 0.433 67 A N 0.266 123.030 122.820 -0.093 0.000 2.019 67 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 67 A C 2.027 179.281 177.584 -0.551 0.000 1.164 67 A CA 1.181 53.010 52.037 -0.347 0.000 0.644 67 A CB -0.755 18.113 19.000 -0.221 0.000 0.805 67 A HN 0.487 nan 8.150 nan 0.000 0.449 68 L N -0.138 120.925 121.223 -0.266 0.000 2.189 68 L HA -0.221 4.119 4.340 -0.000 0.000 0.214 68 L C 2.391 179.153 176.870 -0.180 0.000 1.097 68 L CA 1.649 56.358 54.840 -0.219 0.000 0.764 68 L CB -0.674 41.310 42.059 -0.125 0.000 0.900 68 L HN 0.732 nan 8.230 nan 0.000 0.436 69 I N -2.297 118.197 120.570 -0.127 0.000 3.291 69 I HA -0.137 4.033 4.170 -0.000 0.000 0.279 69 I C 1.626 177.746 176.117 0.005 0.000 1.294 69 I CA 0.872 62.159 61.300 -0.022 0.000 1.428 69 I CB -0.398 37.627 38.000 0.043 0.000 1.070 69 I HN 0.364 nan 8.210 nan 0.000 0.478 70 H N -0.036 119.018 119.070 -0.027 0.000 2.575 70 H HA 0.305 4.860 4.556 -0.000 0.000 0.256 70 H C -0.396 174.898 175.328 -0.057 0.000 1.162 70 H CA -0.260 55.766 56.048 -0.036 0.000 0.969 70 H CB 0.027 29.768 29.762 -0.035 0.000 1.796 70 H HN 0.242 nan 8.280 nan 0.000 0.607 71 T N 2.381 116.849 114.554 -0.142 0.000 2.879 71 T HA 0.364 4.714 4.350 -0.000 0.000 0.290 71 T C -2.956 171.688 174.700 -0.094 0.000 0.993 71 T CA -1.732 60.298 62.100 -0.118 0.000 0.975 71 T CB 2.814 71.558 68.868 -0.207 0.000 0.981 71 T HN 0.141 nan 8.240 nan 0.000 0.439 72 P HA 0.558 nan 4.420 nan 0.000 0.277 72 P C 0.761 178.008 177.300 -0.089 0.000 1.276 72 P CA 0.584 63.644 63.100 -0.066 0.000 0.788 72 P CB 0.190 31.861 31.700 -0.048 0.000 1.114 73 G N -1.118 107.628 108.800 -0.089 0.000 2.693 73 G HA2 0.072 4.032 3.960 -0.000 0.000 0.226 73 G HA3 0.072 4.032 3.960 -0.000 0.000 0.226 73 G C -0.100 174.742 174.900 -0.097 0.000 1.354 73 G CA -0.368 44.671 45.100 -0.102 0.000 0.873 73 G HN 0.765 nan 8.290 nan 0.000 0.562 74 G N -1.436 107.306 108.800 -0.097 0.000 2.522 74 G HA2 0.733 4.693 3.960 -0.000 0.000 0.318 74 G HA3 0.733 4.693 3.960 -0.000 0.000 0.318 74 G C 0.881 175.678 174.900 -0.172 0.000 1.192 74 G CA 1.071 46.118 45.100 -0.088 0.000 0.988 74 G HN 1.934 nan 8.290 nan 0.000 0.480 75 A N 2.467 125.072 122.820 -0.359 0.000 2.024 75 A HA 0.030 4.350 4.320 -0.000 0.000 0.220 75 A C 1.423 178.670 177.584 -0.561 0.000 1.164 75 A CA 1.231 52.932 52.037 -0.561 0.000 0.643 75 A CB -0.273 18.214 19.000 -0.855 0.000 0.806 75 A HN 0.617 nan 8.150 nan 0.000 0.451 76 F N -1.171 118.802 119.950 0.038 0.000 2.704 76 F HA 0.464 4.991 4.527 -0.000 0.000 0.304 76 F C 1.345 177.159 175.800 0.024 0.000 1.094 76 F CA 0.022 58.045 58.000 0.038 0.000 1.275 76 F CB -0.321 38.719 39.000 0.066 0.000 1.073 76 F HN 0.401 nan 8.300 nan 0.000 0.586 77 G N 0.388 109.251 108.800 0.104 0.000 2.699 77 G HA2 0.171 4.131 3.960 -0.000 0.000 0.686 77 G HA3 0.171 4.131 3.960 -0.000 0.000 0.686 77 G C -0.678 174.275 174.900 0.087 0.000 1.301 77 G CA -0.419 44.723 45.100 0.069 0.000 0.816 77 G HN 0.426 nan 8.290 nan 0.000 0.595 78 S N -1.601 114.133 115.700 0.056 0.000 2.776 78 S HA 0.916 5.386 4.470 -0.000 0.000 0.292 78 S C -0.005 174.634 174.600 0.064 0.000 1.187 78 S CA 0.778 59.017 58.200 0.066 0.000 0.834 78 S CB 1.290 64.513 63.200 0.039 0.000 1.199 78 S HN 2.588 nan 8.310 nan 0.000 0.514 79 C N 0.555 119.907 119.300 0.086 0.000 3.321 79 C HA 0.767 5.227 4.460 -0.000 0.000 0.329 79 C C 0.069 175.133 174.990 0.124 0.000 1.394 79 C CA -0.727 58.350 59.018 0.100 0.000 1.291 79 C CB 0.793 28.598 27.740 0.107 0.000 1.606 79 C HN 1.055 nan 8.230 nan 0.000 0.463 80 R N -1.013 119.571 120.500 0.141 0.000 2.468 80 R HA 0.292 4.632 4.340 -0.000 0.000 0.280 80 R C -0.331 176.074 176.300 0.174 0.000 0.963 80 R CA -0.376 55.804 56.100 0.134 0.000 1.083 80 R CB -0.249 30.113 30.300 0.104 0.000 1.200 80 R HN 0.720 nan 8.270 nan 0.000 0.541 81 Y N 1.547 121.887 120.300 0.067 0.000 2.717 81 Y HA -0.052 4.498 4.550 -0.000 0.000 0.330 81 Y C -0.074 175.872 175.900 0.076 0.000 1.217 81 Y CA 0.885 59.023 58.100 0.062 0.000 1.506 81 Y CB 0.344 38.836 38.460 0.053 0.000 1.268 81 Y HN -0.073 nan 8.280 nan 0.000 0.561 92 E N 0.895 121.099 120.200 0.006 0.000 2.046 92 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 92 E C 1.581 178.066 176.600 -0.193 0.000 0.982 92 E CA 1.579 57.921 56.400 -0.097 0.000 0.800 92 E CB -0.102 29.534 29.700 -0.108 0.000 0.756 92 E HN 0.264 nan 8.360 nan 0.000 0.449 93 Y N 1.322 121.582 120.300 -0.066 0.000 2.242 93 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 93 Y C 2.427 178.250 175.900 -0.129 0.000 1.137 93 Y CA 1.402 59.446 58.100 -0.093 0.000 1.181 93 Y CB -0.059 38.374 38.460 -0.046 0.000 0.989 93 Y HN 0.100 nan 8.280 nan 0.000 0.527 94 E N 0.511 120.742 120.200 0.052 0.000 2.106 94 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 94 E C 2.258 178.794 176.600 -0.107 0.000 0.984 94 E CA 1.018 57.409 56.400 -0.014 0.000 0.806 94 E CB -0.005 29.697 29.700 0.003 0.000 0.750 94 E HN 0.225 nan 8.360 nan 0.000 0.458 95 R N 0.654 121.068 120.500 -0.144 0.000 2.148 95 R HA -0.015 4.325 4.340 -0.000 0.000 0.223 95 R C 2.197 178.272 176.300 -0.376 0.000 1.088 95 R CA 0.950 56.923 56.100 -0.212 0.000 0.985 95 R CB -0.459 29.733 30.300 -0.179 0.000 0.880 95 R HN 0.270 nan 8.270 nan 0.000 0.451 96 L N -0.230 120.709 121.223 -0.473 0.000 2.093 96 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 96 L C 2.171 178.424 176.870 -1.028 0.000 1.085 96 L CA 1.298 55.599 54.840 -0.899 0.000 0.755 96 L CB -0.267 41.296 42.059 -0.827 0.000 0.904 96 L HN 0.225 nan 8.230 nan 0.000 0.435 97 I N -0.726 119.561 120.570 -0.472 0.000 2.500 97 I HA -0.206 3.964 4.170 -0.000 0.000 0.252 97 I C 2.295 178.263 176.117 -0.249 0.000 1.142 97 I CA 0.873 62.030 61.300 -0.239 0.000 1.451 97 I CB -0.169 37.795 38.000 -0.060 0.000 1.093 97 I HN 0.248 nan 8.210 nan 0.000 0.430 98 E N 0.548 120.595 120.200 -0.256 0.000 2.077 98 E HA -0.204 4.145 4.350 -0.000 0.000 0.193 98 E C 2.282 178.747 176.600 -0.225 0.000 0.989 98 E CA 1.857 58.127 56.400 -0.216 0.000 0.800 98 E CB -0.037 29.561 29.700 -0.170 0.000 0.746 98 E HN 0.503 nan 8.360 nan 0.000 0.452 99 V N -1.582 118.155 119.914 -0.295 0.000 2.788 99 V HA -0.094 4.026 4.120 -0.000 0.000 0.251 99 V C 1.881 177.950 176.094 -0.043 0.000 1.068 99 V CA 0.915 63.098 62.300 -0.195 0.000 1.090 99 V CB -0.524 31.133 31.823 -0.277 0.000 0.710 99 V HN 0.021 nan 8.190 nan 0.000 0.467 100 F N 2.624 122.439 119.950 -0.225 0.000 2.113 100 F HA 0.052 4.578 4.527 -0.000 0.000 0.297 100 F C 2.805 178.520 175.800 -0.142 0.000 1.103 100 F CA 1.936 59.813 58.000 -0.205 0.000 1.248 100 F CB -0.934 37.894 39.000 -0.287 0.000 0.999 100 F HN 0.292 nan 8.300 nan 0.000 0.475 101 R N 0.665 121.144 120.500 -0.035 0.000 2.148 101 R HA 0.073 4.412 4.340 -0.000 0.000 0.223 101 R C 2.076 178.281 176.300 -0.158 0.000 1.088 101 R CA 1.206 57.193 56.100 -0.188 0.000 0.985 101 R CB -0.926 29.056 30.300 -0.529 0.000 0.880 101 R HN 0.102 nan 8.270 nan 0.000 0.451 102 A N 0.991 123.715 122.820 -0.161 0.000 2.067 102 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 102 A C 1.097 178.494 177.584 -0.311 0.000 1.158 102 A CA 0.958 52.853 52.037 -0.237 0.000 0.661 102 A CB -0.475 18.358 19.000 -0.279 0.000 0.801 102 A HN 0.456 nan 8.150 nan 0.000 0.452 103 H N -0.737 118.317 119.070 -0.027 0.000 2.528 103 H HA 0.106 4.661 4.556 -0.000 0.000 0.282 103 H C -0.545 174.848 175.328 0.109 0.000 1.097 103 H CA 0.091 56.160 56.048 0.034 0.000 1.121 103 H CB 0.293 30.055 29.762 -0.001 0.000 1.590 103 H HN 0.415 nan 8.280 nan 0.000 0.553 104 D N 1.006 121.474 120.400 0.113 0.000 2.723 104 D HA -0.181 4.459 4.640 -0.000 0.000 0.236 104 D C -0.095 176.270 176.300 0.109 0.000 1.138 104 D CA 0.540 54.594 54.000 0.090 0.000 0.676 104 D CB -1.371 39.491 40.800 0.104 0.000 1.069 104 D HN 0.464 nan 8.370 nan 0.000 0.430 105 I N 0.295 120.917 120.570 0.087 0.000 2.297 105 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 105 I C 1.680 177.717 176.117 -0.134 0.000 1.033 105 I CA 0.033 61.341 61.300 0.013 0.000 1.253 105 I CB 1.627 39.600 38.000 -0.045 0.000 1.396 105 I HN 0.085 nan 8.210 nan 0.000 0.476 106 G N 5.750 114.430 108.800 -0.201 0.000 3.044 106 G HA2 0.118 4.078 3.960 -0.000 0.000 0.223 106 G HA3 0.118 4.078 3.960 -0.000 0.000 0.223 106 G C -0.122 174.404 174.900 -0.623 0.000 1.123 106 G CA 0.177 45.029 45.100 -0.413 0.000 0.765 106 G HN 0.409 nan 8.290 nan 0.000 0.546 107 Y N -0.311 119.890 120.300 -0.164 0.000 2.376 107 Y HA 0.618 5.168 4.550 -0.000 0.000 0.340 107 Y C -1.236 174.430 175.900 -0.390 0.000 0.965 107 Y CA -1.890 56.017 58.100 -0.321 0.000 1.078 107 Y CB 1.941 40.243 38.460 -0.264 0.000 1.193 107 Y HN -0.051 nan 8.280 nan 0.000 0.452 108 F N 5.160 124.780 119.950 -0.551 0.000 2.500 108 F HA 0.555 5.082 4.527 0.000 0.000 0.349 108 F C -2.000 173.575 175.800 -0.375 0.000 1.127 108 F CA -2.508 55.259 58.000 -0.389 0.000 0.998 108 F CB 0.218 39.052 39.000 -0.276 0.000 1.237 108 F HN 0.264 nan 8.300 nan 0.000 0.439 109 F N 7.085 127.135 119.950 0.165 0.000 2.308 109 F HA 0.277 4.804 4.527 -0.000 0.000 0.370 109 F C -0.771 174.987 175.800 -0.070 0.000 1.100 109 F CA -0.902 57.119 58.000 0.035 0.000 1.108 109 F CB 0.355 39.478 39.000 0.206 0.000 1.293 109 F HN 0.294 nan 8.300 nan 0.000 0.478 110 Y N 3.739 123.810 120.300 -0.382 0.000 2.353 110 Y HA 0.246 4.796 4.550 0.000 0.000 0.340 110 Y C -0.089 175.733 175.900 -0.130 0.000 0.972 110 Y CA -1.697 56.186 58.100 -0.361 0.000 1.157 110 Y CB 0.874 38.989 38.460 -0.575 0.000 1.157 110 Y HN 0.552 nan 8.280 nan 0.000 0.495 111 N N 4.317 122.957 118.700 -0.099 0.000 2.678 111 N HA 0.532 5.272 4.740 -0.000 0.000 0.231 111 N C -0.262 175.111 175.510 -0.228 0.000 1.038 111 N CA -0.052 52.938 53.050 -0.100 0.000 0.932 111 N CB 0.189 38.694 38.487 0.031 0.000 1.176 111 N HN 0.889 nan 8.380 nan 0.000 0.511 112 G N 0.803 109.450 108.800 -0.256 0.000 2.634 112 G HA2 0.475 4.435 3.960 -0.000 0.000 0.309 112 G HA3 0.475 4.435 3.960 -0.000 0.000 0.309 112 G C -0.271 174.544 174.900 -0.143 0.000 1.299 112 G CA -0.549 44.407 45.100 -0.240 0.000 0.798 112 G HN 0.477 nan 8.290 nan 0.000 0.490 113 G N -1.030 107.705 108.800 -0.107 0.000 2.485 113 G HA2 0.452 4.412 3.960 -0.000 0.000 0.260 113 G HA3 0.452 4.412 3.960 -0.000 0.000 0.260 113 G C 1.462 176.339 174.900 -0.038 0.000 1.459 113 G CA 0.786 45.855 45.100 -0.051 0.000 1.060 113 G HN 1.403 nan 8.290 nan 0.000 0.546 114 G N -0.257 108.539 108.800 -0.007 0.000 2.491 114 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 114 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 114 G C 1.369 176.292 174.900 0.038 0.000 1.180 114 G CA 1.594 46.704 45.100 0.017 0.000 0.774 114 G HN 0.508 nan 8.290 nan 0.000 0.562 115 D N 0.755 121.179 120.400 0.039 0.000 2.133 115 D HA -0.132 4.508 4.640 -0.000 0.000 0.192 115 D C 2.926 179.291 176.300 0.108 0.000 1.001 115 D CA 1.591 55.637 54.000 0.076 0.000 0.844 115 D CB -0.515 40.326 40.800 0.069 0.000 0.944 115 D HN 0.306 nan 8.370 nan 0.000 0.447 116 S N 1.000 116.709 115.700 0.015 0.000 2.359 116 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 116 S C 1.912 176.595 174.600 0.138 0.000 1.039 116 S CA 1.097 59.257 58.200 -0.067 0.000 1.042 116 S CB -0.341 62.523 63.200 -0.560 0.000 0.915 116 S HN 0.259 nan 8.310 nan 0.000 0.439 117 Q N 1.334 121.173 119.800 0.065 0.000 2.077 117 Q HA -0.182 4.158 4.340 -0.000 0.000 0.206 117 Q C 1.981 178.104 176.000 0.204 0.000 0.989 117 Q CA 1.533 57.408 55.803 0.120 0.000 0.853 117 Q CB -0.994 27.791 28.738 0.078 0.000 0.907 117 Q HN 0.666 nan 8.270 nan 0.000 0.418 118 D N -0.222 120.296 120.400 0.196 0.000 2.092 118 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 118 D C 1.822 178.328 176.300 0.343 0.000 0.994 118 D CA 2.192 56.337 54.000 0.243 0.000 0.828 118 D CB 0.148 41.061 40.800 0.188 0.000 0.963 118 D HN 0.341 nan 8.370 nan 0.000 0.450 119 T N -0.447 114.331 114.554 0.374 0.000 2.833 119 T HA -0.062 4.288 4.350 -0.000 0.000 0.269 119 T C 1.971 176.982 174.700 0.518 0.000 1.054 119 T CA 1.903 64.300 62.100 0.495 0.000 1.135 119 T CB -0.339 68.819 68.868 0.483 0.000 0.869 119 T HN 0.212 nan 8.240 nan 0.000 0.466 120 A N 0.186 123.294 122.820 0.479 0.000 1.877 120 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 120 A C 2.150 179.950 177.584 0.361 0.000 1.186 120 A CA 1.835 54.113 52.037 0.402 0.000 0.620 120 A CB -1.358 17.774 19.000 0.220 0.000 0.822 120 A HN 0.719 nan 8.150 nan 0.000 0.443 121 Y N 1.012 121.430 120.300 0.196 0.000 2.097 121 Y HA -0.230 4.320 4.550 0.001 0.000 0.282 121 Y C 2.227 178.201 175.900 0.124 0.000 1.152 121 Y CA 2.274 60.454 58.100 0.133 0.000 1.136 121 Y CB -0.379 38.139 38.460 0.095 0.000 0.975 121 Y HN 0.286 nan 8.280 nan 0.000 0.498 122 K N -0.565 119.836 120.400 0.000 0.000 2.063 122 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 122 K C 2.060 178.596 176.600 -0.108 0.000 1.048 122 K CA 1.750 57.912 56.287 -0.209 0.000 0.928 122 K CB -0.623 31.731 32.500 -0.242 0.000 0.713 122 K HN 0.235 nan 8.250 nan 0.000 0.442 123 V N 1.103 121.130 119.914 0.188 0.000 2.324 123 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 123 V C 2.474 178.629 176.094 0.101 0.000 1.060 123 V CA 2.056 64.501 62.300 0.241 0.000 1.042 123 V CB -0.488 31.555 31.823 0.367 0.000 0.650 123 V HN 0.388 nan 8.190 nan 0.000 0.450 124 S N -1.251 114.488 115.700 0.065 0.000 2.370 124 S HA -0.257 4.213 4.470 -0.000 0.000 0.226 124 S C 2.068 176.610 174.600 -0.096 0.000 1.033 124 S CA 1.625 59.826 58.200 0.002 0.000 1.011 124 S CB -0.204 63.001 63.200 0.009 0.000 0.852 124 S HN 0.606 nan 8.310 nan 0.000 0.457 125 Q N 0.669 120.325 119.800 -0.240 0.000 2.046 125 Q HA -0.007 4.333 4.340 -0.000 0.000 0.200 125 Q C 2.321 178.241 176.000 -0.134 0.000 0.975 125 Q CA 1.093 56.750 55.803 -0.244 0.000 0.836 125 Q CB -0.859 27.649 28.738 -0.383 0.000 0.896 125 Q HN 0.516 nan 8.270 nan 0.000 0.428 126 L N 0.226 121.381 121.223 -0.113 0.000 2.046 126 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 126 L C 2.267 179.133 176.870 -0.006 0.000 1.077 126 L CA 1.200 56.006 54.840 -0.058 0.000 0.747 126 L CB -0.481 41.558 42.059 -0.033 0.000 0.896 126 L HN 0.170 nan 8.230 nan 0.000 0.432 127 A N -0.124 122.709 122.820 0.022 0.000 1.903 127 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 127 A C 1.854 179.460 177.584 0.035 0.000 1.191 127 A CA 2.324 54.400 52.037 0.065 0.000 0.638 127 A CB -0.710 18.333 19.000 0.072 0.000 0.823 127 A HN 0.466 nan 8.150 nan 0.000 0.451 128 D N -1.093 119.301 120.400 -0.009 0.000 2.078 128 D HA -0.140 4.500 4.640 -0.000 0.000 0.193 128 D C 2.102 178.372 176.300 -0.049 0.000 0.990 128 D CA 1.330 55.310 54.000 -0.033 0.000 0.827 128 D CB -0.438 40.337 40.800 -0.040 0.000 0.975 128 D HN 0.459 nan 8.370 nan 0.000 0.451 129 R N 0.065 120.537 120.500 -0.048 0.000 2.134 129 R HA -0.138 4.202 4.340 -0.000 0.000 0.248 129 R C 2.140 178.409 176.300 -0.051 0.000 1.143 129 R CA 1.474 57.544 56.100 -0.049 0.000 0.957 129 R CB -0.219 30.052 30.300 -0.049 0.000 0.867 129 R HN 0.196 nan 8.270 nan 0.000 0.441 130 M N -0.748 118.834 119.600 -0.029 0.000 2.659 130 M HA 0.078 4.558 4.480 -0.000 0.000 0.243 130 M C 0.818 177.025 176.300 -0.156 0.000 1.111 130 M CA 0.914 56.202 55.300 -0.020 0.000 1.070 130 M CB 0.744 33.399 32.600 0.092 0.000 1.525 130 M HN 0.556 nan 8.290 nan 0.000 0.517 131 G N 0.407 109.089 108.800 -0.198 0.000 2.160 131 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 131 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 131 G C -0.530 173.993 174.900 -0.628 0.000 1.022 131 G CA -0.270 44.608 45.100 -0.372 0.000 0.741 131 G HN 0.520 nan 8.290 nan 0.000 0.508 132 Y N 0.493 120.777 120.300 -0.027 0.000 2.490 132 Y HA 0.349 4.899 4.550 -0.000 0.000 0.346 132 Y C -1.917 173.963 175.900 -0.034 0.000 1.023 132 Y CA -2.610 55.473 58.100 -0.028 0.000 1.142 132 Y CB 1.343 39.791 38.460 -0.020 0.000 1.126 132 Y HN 0.121 nan 8.280 nan 0.000 0.647 133 P HA 0.077 nan 4.420 nan 0.000 0.264 133 P C -0.219 177.082 177.300 0.002 0.000 1.183 133 P CA 0.751 63.864 63.100 0.021 0.000 0.763 133 P CB 1.583 33.276 31.700 -0.011 0.000 0.807 134 I N 1.657 122.215 120.570 -0.019 0.000 2.571 134 I HA 0.111 4.281 4.170 -0.000 0.000 0.286 134 I C 0.546 176.628 176.117 -0.058 0.000 1.134 134 I CA -0.682 60.571 61.300 -0.079 0.000 1.052 134 I CB 2.220 40.194 38.000 -0.043 0.000 1.237 134 I HN 0.251 nan 8.210 nan 0.000 0.435 135 T N 4.945 119.427 114.554 -0.120 0.000 2.799 135 T HA 0.249 4.598 4.350 -0.000 0.000 0.296 135 T C -0.335 174.348 174.700 -0.029 0.000 0.947 135 T CA -0.049 62.031 62.100 -0.034 0.000 1.141 135 T CB -0.241 68.637 68.868 0.017 0.000 0.891 135 T HN 0.604 nan 8.240 nan 0.000 0.533 136 C N 7.457 126.774 119.300 0.028 0.000 2.301 136 C HA 0.631 5.091 4.460 -0.000 0.000 0.323 136 C C -0.247 174.750 174.990 0.012 0.000 1.265 136 C CA -1.230 57.798 59.018 0.016 0.000 1.503 136 C CB -0.553 27.279 27.740 0.154 0.000 2.195 136 C HN 0.752 nan 8.230 nan 0.000 0.477 137 I N 3.108 123.661 120.570 -0.029 0.000 2.436 137 I HA 0.473 4.643 4.170 -0.000 0.000 0.289 137 I C 0.706 176.886 176.117 0.105 0.000 1.010 137 I CA 0.016 61.375 61.300 0.098 0.000 1.098 137 I CB 1.138 39.275 38.000 0.228 0.000 1.266 137 I HN 0.840 nan 8.210 nan 0.000 0.434 138 G N 5.319 114.171 108.800 0.085 0.000 2.377 138 G HA2 0.533 4.493 3.960 -0.000 0.000 0.299 138 G HA3 0.533 4.493 3.960 -0.000 0.000 0.299 138 G C -0.658 174.295 174.900 0.088 0.000 1.150 138 G CA -0.285 44.857 45.100 0.070 0.000 0.847 138 G HN 0.333 nan 8.290 nan 0.000 0.501 139 V N 4.610 124.572 119.914 0.080 0.000 2.357 139 V HA 0.332 4.452 4.120 -0.000 0.000 0.284 139 V C -1.753 174.358 176.094 0.029 0.000 1.018 139 V CA -1.668 60.675 62.300 0.072 0.000 0.841 139 V CB 1.728 33.618 31.823 0.111 0.000 0.991 139 V HN 0.703 nan 8.190 nan 0.000 0.437 140 P HA 0.086 nan 4.420 nan 0.000 0.265 140 P C -0.738 176.558 177.300 -0.007 0.000 1.187 140 P CA -0.030 63.072 63.100 0.004 0.000 0.766 140 P CB 0.872 32.579 31.700 0.011 0.000 0.820 141 K N 2.187 122.574 120.400 -0.022 0.000 2.635 141 K HA 0.365 4.685 4.320 -0.000 0.000 0.266 141 K C -1.957 174.631 176.600 -0.019 0.000 1.033 141 K CA -0.281 55.995 56.287 -0.018 0.000 0.919 141 K CB 0.973 33.459 32.500 -0.024 0.000 1.289 141 K HN 0.522 nan 8.250 nan 0.000 0.463 142 T N 2.001 116.551 114.554 -0.006 0.000 3.767 142 T HA 0.088 4.438 4.350 -0.000 0.000 0.360 142 T C 0.291 175.019 174.700 0.047 0.000 1.181 142 T CA -0.555 61.549 62.100 0.006 0.000 1.110 142 T CB 1.670 70.525 68.868 -0.022 0.000 1.201 142 T HN 0.136 nan 8.240 nan 0.000 0.474 143 V N 1.541 121.503 119.914 0.081 0.000 2.970 143 V HA -0.052 4.068 4.120 -0.000 0.000 0.260 143 V C 1.414 177.645 176.094 0.228 0.000 1.100 143 V CA 1.614 64.005 62.300 0.153 0.000 1.122 143 V CB -0.067 31.823 31.823 0.111 0.000 0.721 143 V HN 0.805 nan 8.190 nan 0.000 0.483 144 D N -0.046 120.432 120.400 0.130 0.000 2.347 144 D HA -0.029 4.611 4.640 -0.000 0.000 0.213 144 D C 1.139 177.399 176.300 -0.066 0.000 0.985 144 D CA 0.399 54.479 54.000 0.133 0.000 0.879 144 D CB -0.244 40.635 40.800 0.131 0.000 0.919 144 D HN 0.502 nan 8.370 nan 0.000 0.526 145 N N 1.638 120.197 118.700 -0.235 0.000 2.721 145 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 145 N C -0.608 174.503 175.510 -0.665 0.000 1.072 145 N CA 0.961 53.618 53.050 -0.654 0.000 0.710 145 N CB -0.702 36.863 38.487 -1.537 0.000 0.993 145 N HN 0.250 nan 8.380 nan 0.000 0.547 146 D N -1.132 119.113 120.400 -0.259 0.000 2.501 146 D HA 0.122 4.761 4.640 -0.000 0.000 0.226 146 D C 0.389 176.624 176.300 -0.110 0.000 1.198 146 D CA -0.244 53.689 54.000 -0.113 0.000 0.830 146 D CB -0.293 40.544 40.800 0.062 0.000 1.014 146 D HN 0.381 nan 8.370 nan 0.000 0.496 147 L N 1.431 122.564 121.223 -0.150 0.000 2.375 147 L HA 0.373 4.713 4.340 -0.000 0.000 0.271 147 L C -2.004 174.764 176.870 -0.170 0.000 1.107 147 L CA -1.594 53.178 54.840 -0.114 0.000 0.806 147 L CB 1.587 43.602 42.059 -0.073 0.000 1.146 147 L HN -0.106 nan 8.230 nan 0.000 0.447 148 P HA 0.258 nan 4.420 nan 0.000 0.280 148 P C -0.572 176.511 177.300 -0.362 0.000 1.272 148 P CA -0.381 62.419 63.100 -0.500 0.000 0.819 148 P CB 0.848 32.007 31.700 -0.902 0.000 1.122 149 F N -3.920 116.021 119.950 -0.015 0.000 3.093 149 F HA -0.165 4.361 4.527 -0.001 0.000 0.287 149 F C 0.507 176.311 175.800 0.006 0.000 0.882 149 F CA 1.196 59.195 58.000 -0.002 0.000 1.063 149 F CB -2.897 36.101 39.000 -0.003 0.000 1.097 149 F HN 0.413 nan 8.300 nan 0.000 0.604 150 T N -1.587 113.014 114.554 0.078 0.000 2.982 150 T HA 0.395 4.745 4.350 -0.000 0.000 0.321 150 T C 0.494 175.218 174.700 0.040 0.000 1.229 150 T CA -0.072 62.069 62.100 0.068 0.000 1.044 150 T CB 1.847 70.739 68.868 0.040 0.000 1.184 150 T HN 0.026 nan 8.240 nan 0.000 0.477 151 D N 1.220 121.676 120.400 0.094 0.000 2.087 151 D HA -0.034 4.606 4.640 -0.000 0.000 0.192 151 D C 0.924 177.296 176.300 0.120 0.000 0.993 151 D CA 1.839 55.935 54.000 0.160 0.000 0.828 151 D CB 0.031 40.966 40.800 0.224 0.000 0.968 151 D HN 0.800 nan 8.370 nan 0.000 0.448 152 C N -1.879 117.433 119.300 0.020 0.000 3.171 152 C HA 0.771 5.231 4.460 -0.000 0.000 0.308 152 C C -0.340 174.593 174.990 -0.096 0.000 1.334 152 C CA -1.601 57.372 59.018 -0.075 0.000 1.473 152 C CB 1.011 28.715 27.740 -0.060 0.000 1.866 152 C HN 0.327 nan 8.230 nan 0.000 0.465 153 C N 2.256 121.478 119.300 -0.130 0.000 2.319 153 C HA 0.606 5.066 4.460 -0.000 0.000 0.335 153 C C -2.438 172.539 174.990 -0.022 0.000 1.274 153 C CA -0.651 58.318 59.018 -0.082 0.000 1.806 153 C CB 0.440 28.110 27.740 -0.117 0.000 2.329 153 C HN 0.726 nan 8.230 nan 0.000 0.524 154 P HA 0.260 nan 4.420 nan 0.000 0.261 154 P C 0.893 178.195 177.300 0.003 0.000 1.203 154 P CA 1.694 64.780 63.100 -0.025 0.000 0.767 154 P CB 0.182 31.867 31.700 -0.025 0.000 0.785 155 G N 2.982 111.785 108.800 0.005 0.000 2.699 155 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.198 155 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.198 155 G C 0.839 175.757 174.900 0.030 0.000 1.033 155 G CA 0.074 45.180 45.100 0.011 0.000 0.728 155 G HN 0.482 nan 8.290 nan 0.000 0.484 156 F N 2.633 122.542 119.950 -0.068 0.000 2.113 156 F HA 0.209 4.736 4.527 -0.000 0.000 0.297 156 F C 2.481 178.246 175.800 -0.059 0.000 1.103 156 F CA 2.730 60.697 58.000 -0.054 0.000 1.248 156 F CB -0.393 38.553 39.000 -0.089 0.000 0.999 156 F HN 0.251 nan 8.300 nan 0.000 0.475 157 G N -0.426 108.258 108.800 -0.193 0.000 2.469 157 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 157 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 157 G C 1.778 176.497 174.900 -0.302 0.000 1.150 157 G CA 1.160 46.076 45.100 -0.306 0.000 0.763 157 G HN 0.453 nan 8.290 nan 0.000 0.561 158 S N -0.128 115.451 115.700 -0.201 0.000 2.355 158 S HA -0.127 4.343 4.470 -0.000 0.000 0.222 158 S C 2.702 177.219 174.600 -0.139 0.000 1.031 158 S CA 1.545 59.654 58.200 -0.152 0.000 0.993 158 S CB -0.366 62.770 63.200 -0.107 0.000 0.859 158 S HN 0.544 nan 8.310 nan 0.000 0.453 159 V N 0.772 120.590 119.914 -0.159 0.000 2.407 159 V HA -0.045 4.075 4.120 -0.000 0.000 0.248 159 V C 2.293 178.323 176.094 -0.107 0.000 1.055 159 V CA 1.484 63.738 62.300 -0.076 0.000 1.049 159 V CB -1.503 30.298 31.823 -0.037 0.000 0.662 159 V HN 0.392 nan 8.190 nan 0.000 0.455 160 A N 0.672 123.263 122.820 -0.382 0.000 1.883 160 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 160 A C 2.414 179.883 177.584 -0.192 0.000 1.186 160 A CA 2.452 54.253 52.037 -0.393 0.000 0.624 160 A CB -0.701 17.872 19.000 -0.711 0.000 0.822 160 A HN 0.632 nan 8.150 nan 0.000 0.444 161 K N -1.841 118.453 120.400 -0.176 0.000 2.057 161 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 161 K C 1.947 178.516 176.600 -0.051 0.000 1.049 161 K CA 1.744 57.963 56.287 -0.113 0.000 0.931 161 K CB -0.401 32.027 32.500 -0.120 0.000 0.714 161 K HN 0.559 nan 8.250 nan 0.000 0.440 162 Y N 1.001 121.223 120.300 -0.130 0.000 2.114 162 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 162 Y C 1.749 177.622 175.900 -0.045 0.000 1.143 162 Y CA 1.679 59.726 58.100 -0.087 0.000 1.135 162 Y CB -0.272 38.141 38.460 -0.077 0.000 0.980 162 Y HN -0.010 nan 8.280 nan 0.000 0.499 163 I N 0.882 121.419 120.570 -0.055 0.000 2.208 163 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 163 I C 2.691 178.723 176.117 -0.141 0.000 1.097 163 I CA 1.694 62.919 61.300 -0.124 0.000 1.363 163 I CB -1.175 36.835 38.000 0.016 0.000 1.051 163 I HN 0.373 nan 8.210 nan 0.000 0.413 164 A N -0.490 122.267 122.820 -0.105 0.000 1.877 164 A HA -0.210 4.109 4.320 -0.000 0.000 0.216 164 A C 2.419 179.940 177.584 -0.105 0.000 1.186 164 A CA 2.490 54.475 52.037 -0.086 0.000 0.620 164 A CB -1.281 17.674 19.000 -0.075 0.000 0.822 164 A HN 0.418 nan 8.150 nan 0.000 0.443 165 T N 0.187 114.664 114.554 -0.128 0.000 2.674 165 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 165 T C 2.252 176.859 174.700 -0.155 0.000 1.039 165 T CA 1.760 63.789 62.100 -0.118 0.000 1.150 165 T CB -0.422 68.387 68.868 -0.099 0.000 0.864 165 T HN 0.467 nan 8.240 nan 0.000 0.427 166 S N 1.185 116.721 115.700 -0.274 0.000 2.383 166 S HA -0.129 4.341 4.470 -0.000 0.000 0.229 166 S C 2.378 176.901 174.600 -0.130 0.000 1.030 166 S CA 1.528 59.568 58.200 -0.267 0.000 1.002 166 S CB -0.696 62.203 63.200 -0.502 0.000 0.829 166 S HN 0.572 nan 8.310 nan 0.000 0.467 167 T N 2.559 117.056 114.554 -0.096 0.000 2.777 167 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 167 T C 1.779 176.456 174.700 -0.038 0.000 1.040 167 T CA 1.052 63.140 62.100 -0.020 0.000 1.141 167 T CB -0.423 68.436 68.868 -0.015 0.000 0.868 167 T HN 0.229 nan 8.240 nan 0.000 0.444 168 L N 1.461 122.647 121.223 -0.061 0.000 2.046 168 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 168 L C 2.228 179.055 176.870 -0.071 0.000 1.077 168 L CA 1.802 56.608 54.840 -0.057 0.000 0.747 168 L CB -0.677 41.349 42.059 -0.056 0.000 0.896 168 L HN 0.235 nan 8.230 nan 0.000 0.432 169 E N -0.321 119.826 120.200 -0.088 0.000 2.047 169 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 169 E C 2.184 178.693 176.600 -0.152 0.000 0.987 169 E CA 1.116 57.455 56.400 -0.103 0.000 0.799 169 E CB -0.354 29.291 29.700 -0.092 0.000 0.752 169 E HN 0.648 nan 8.360 nan 0.000 0.449 170 A N 0.985 123.691 122.820 -0.190 0.000 1.933 170 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 170 A C 2.323 179.714 177.584 -0.321 0.000 1.175 170 A CA 1.566 53.385 52.037 -0.363 0.000 0.628 170 A CB -0.408 18.271 19.000 -0.534 0.000 0.814 170 A HN 0.103 nan 8.150 nan 0.000 0.444 171 S N -0.290 115.323 115.700 -0.145 0.000 2.356 171 S HA -0.130 4.340 4.470 -0.000 0.000 0.223 171 S C 1.752 176.278 174.600 -0.124 0.000 1.032 171 S CA 1.487 59.666 58.200 -0.036 0.000 1.005 171 S CB -0.406 62.829 63.200 0.059 0.000 0.867 171 S HN 0.378 nan 8.310 nan 0.000 0.449 172 L N 2.174 123.326 121.223 -0.119 0.000 2.127 172 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 172 L C 2.199 178.956 176.870 -0.187 0.000 1.089 172 L CA 1.586 56.346 54.840 -0.132 0.000 0.757 172 L CB -0.765 41.234 42.059 -0.099 0.000 0.899 172 L HN 0.306 nan 8.230 nan 0.000 0.434 173 D N -0.299 119.972 120.400 -0.215 0.000 2.075 173 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 173 D C 2.228 178.365 176.300 -0.272 0.000 0.985 173 D CA 1.231 55.089 54.000 -0.237 0.000 0.834 173 D CB 0.154 40.786 40.800 -0.279 0.000 0.987 173 D HN 0.122 nan 8.370 nan 0.000 0.452 174 I N 1.480 121.859 120.570 -0.319 0.000 2.145 174 I HA -0.260 3.910 4.170 -0.000 0.000 0.244 174 I C 2.484 178.317 176.117 -0.474 0.000 1.075 174 I CA 1.078 62.188 61.300 -0.316 0.000 1.332 174 I CB -1.324 36.557 38.000 -0.199 0.000 1.033 174 I HN 0.155 nan 8.210 nan 0.000 0.410 175 K N 1.138 121.112 120.400 -0.711 0.000 2.113 175 K HA -0.159 4.160 4.320 -0.000 0.000 0.208 175 K C 2.154 178.542 176.600 -0.352 0.000 1.047 175 K CA 1.562 57.385 56.287 -0.773 0.000 0.928 175 K CB -0.086 32.092 32.500 -0.535 0.000 0.716 175 K HN 0.275 nan 8.250 nan 0.000 0.446 176 S N 0.347 115.893 115.700 -0.256 0.000 2.399 176 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 176 S C 1.491 176.012 174.600 -0.131 0.000 1.022 176 S CA 1.363 59.466 58.200 -0.161 0.000 0.983 176 S CB 0.007 63.122 63.200 -0.141 0.000 0.803 176 S HN 0.383 nan 8.310 nan 0.000 0.480 177 M N 0.113 119.626 119.600 -0.146 0.000 2.511 177 M HA 0.195 4.675 4.480 -0.000 0.000 0.387 177 M C 1.184 177.439 176.300 -0.075 0.000 1.112 177 M CA -0.175 55.068 55.300 -0.096 0.000 0.921 177 M CB 0.341 32.889 32.600 -0.086 0.000 1.501 177 M HN 0.420 nan 8.290 nan 0.000 0.538 178 C N -0.852 118.388 119.300 -0.100 0.000 2.443 178 C HA -0.022 4.438 4.460 -0.000 0.000 0.290 178 C C 1.902 176.892 174.990 -0.001 0.000 1.476 178 C CA 0.765 59.760 59.018 -0.038 0.000 1.772 178 C CB -1.288 26.435 27.740 -0.029 0.000 1.714 178 C HN 0.641 nan 8.230 nan 0.000 0.562 179 E N 1.013 121.206 120.200 -0.012 0.000 2.170 179 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 179 E C 2.043 178.645 176.600 0.004 0.000 0.981 179 E CA 1.495 57.896 56.400 0.001 0.000 0.830 179 E CB 0.163 29.861 29.700 -0.003 0.000 0.775 179 E HN 0.702 nan 8.360 nan 0.000 0.470 180 T N -1.249 113.304 114.554 -0.002 0.000 3.087 180 T HA 0.154 4.504 4.350 -0.000 0.000 0.237 180 T C 1.053 175.759 174.700 0.010 0.000 0.990 180 T CA 0.134 62.235 62.100 0.002 0.000 1.160 180 T CB 0.257 69.120 68.868 -0.008 0.000 0.923 180 T HN -0.061 nan 8.240 nan 0.000 0.442 181 S N 0.669 116.372 115.700 0.005 0.000 2.448 181 S HA 0.415 4.885 4.470 -0.000 0.000 0.271 181 S C 0.359 174.987 174.600 0.048 0.000 1.145 181 S CA -0.348 57.864 58.200 0.020 0.000 1.022 181 S CB 0.625 63.828 63.200 0.005 0.000 1.202 181 S HN 0.516 nan 8.310 nan 0.000 0.479 182 T N 0.962 115.565 114.554 0.082 0.000 2.903 182 T HA 0.025 4.375 4.350 -0.000 0.000 0.299 182 T C 0.451 175.229 174.700 0.131 0.000 1.041 182 T CA 0.621 62.807 62.100 0.144 0.000 1.138 182 T CB -0.084 68.948 68.868 0.273 0.000 1.040 182 T HN 0.669 nan 8.240 nan 0.000 0.524 183 K N 2.453 122.947 120.400 0.158 0.000 2.438 183 K HA 0.404 4.724 4.320 -0.000 0.000 0.206 183 K C -0.508 176.213 176.600 0.202 0.000 1.081 183 K CA -0.523 55.850 56.287 0.144 0.000 1.053 183 K CB 0.704 33.210 32.500 0.010 0.000 0.908 183 K HN 0.409 nan 8.250 nan 0.000 0.556 184 V N 2.280 122.359 119.914 0.276 0.000 2.524 184 V HA 0.384 4.504 4.120 -0.000 0.000 0.297 184 V C -1.694 174.654 176.094 0.424 0.000 1.035 184 V CA -0.811 61.672 62.300 0.306 0.000 0.867 184 V CB 1.403 33.382 31.823 0.261 0.000 1.004 184 V HN 0.252 nan 8.190 nan 0.000 0.426 185 F N 6.213 126.324 119.950 0.268 0.000 2.467 185 F HA 0.768 5.295 4.527 -0.000 0.000 0.336 185 F C -0.526 175.418 175.800 0.241 0.000 1.123 185 F CA -0.573 57.589 58.000 0.270 0.000 0.964 185 F CB 1.214 40.339 39.000 0.210 0.000 1.136 185 F HN 0.356 nan 8.300 nan 0.000 0.447 186 I N 7.286 127.550 120.570 -0.511 0.000 2.433 186 I HA 0.344 4.514 4.170 -0.000 0.000 0.292 186 I C -1.277 174.483 176.117 -0.595 0.000 1.001 186 I CA -0.875 60.213 61.300 -0.353 0.000 1.119 186 I CB 1.920 39.852 38.000 -0.114 0.000 1.289 186 I HN 0.487 nan 8.210 nan 0.000 0.438 187 L N 6.889 127.925 121.223 -0.310 0.000 2.345 187 L HA 0.432 4.772 4.340 -0.000 0.000 0.274 187 L C -0.311 176.515 176.870 -0.072 0.000 0.999 187 L CA -0.296 54.458 54.840 -0.142 0.000 0.849 187 L CB 1.515 43.614 42.059 0.065 0.000 1.220 187 L HN 0.743 nan 8.230 nan 0.000 0.422 188 E N 4.682 124.843 120.200 -0.065 0.000 2.223 188 E HA 0.418 4.768 4.350 -0.000 0.000 0.282 188 E C -0.906 175.678 176.600 -0.027 0.000 1.046 188 E CA -0.490 55.858 56.400 -0.088 0.000 0.857 188 E CB 1.371 30.990 29.700 -0.135 0.000 1.055 188 E HN 0.519 nan 8.360 nan 0.000 0.409 189 V N 1.302 121.197 119.914 -0.031 0.000 3.166 189 V HA 0.528 4.648 4.120 -0.000 0.000 0.317 189 V C 0.245 176.342 176.094 0.004 0.000 1.136 189 V CA -1.180 61.133 62.300 0.022 0.000 1.035 189 V CB 1.574 33.425 31.823 0.048 0.000 1.110 189 V HN 0.777 nan 8.190 nan 0.000 0.450 190 M N 1.292 120.919 119.600 0.045 0.000 2.157 190 M HA 0.584 5.064 4.480 -0.000 0.000 0.304 190 M C 0.600 176.931 176.300 0.052 0.000 1.171 190 M CA 1.358 56.681 55.300 0.038 0.000 1.157 190 M CB 0.966 33.611 32.600 0.076 0.000 1.403 190 M HN 1.408 nan 8.290 nan 0.000 0.473 191 G N 1.342 110.162 108.800 0.033 0.000 2.673 191 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.566 191 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.566 191 G C -0.060 174.808 174.900 -0.054 0.000 1.170 191 G CA -0.747 44.380 45.100 0.046 0.000 1.242 191 G HN 0.779 nan 8.290 nan 0.000 0.568 192 R N -0.165 120.243 120.500 -0.152 0.000 2.066 192 R HA 0.052 4.392 4.340 -0.000 0.000 0.224 192 R C 1.649 177.667 176.300 -0.470 0.000 1.122 192 R CA 1.747 57.614 56.100 -0.388 0.000 0.974 192 R CB 0.173 30.094 30.300 -0.632 0.000 0.871 192 R HN 0.771 nan 8.270 nan 0.000 0.435 193 H N -1.996 117.102 119.070 0.048 0.000 3.058 193 H HA 0.387 4.942 4.556 -0.000 0.000 0.258 193 H C -0.162 175.191 175.328 0.043 0.000 1.015 193 H CA 0.061 56.133 56.048 0.039 0.000 1.210 193 H CB 0.934 30.718 29.762 0.038 0.000 1.481 193 H HN 0.082 nan 8.280 nan 0.000 0.492 194 A N 0.610 123.522 122.820 0.154 0.000 2.340 194 A HA 0.629 4.949 4.320 -0.000 0.000 0.331 194 A C 1.072 178.723 177.584 0.113 0.000 1.140 194 A CA -0.268 51.849 52.037 0.134 0.000 0.801 194 A CB 0.946 20.140 19.000 0.322 0.000 1.234 194 A HN 0.381 nan 8.150 nan 0.000 0.469 195 G N -0.678 108.133 108.800 0.019 0.000 3.575 195 G HA2 0.236 4.196 3.960 -0.000 0.000 0.273 195 G HA3 0.236 4.196 3.960 -0.000 0.000 0.273 195 G C 0.508 175.558 174.900 0.249 0.000 1.053 195 G CA -0.159 45.054 45.100 0.188 0.000 0.803 195 G HN 0.788 nan 8.290 nan 0.000 0.528 196 W N 0.715 122.150 121.300 0.224 0.000 2.338 196 W HA -0.041 4.619 4.660 -0.001 0.000 0.304 196 W C 2.226 179.057 176.519 0.521 0.000 1.212 196 W CA 0.411 57.920 57.345 0.272 0.000 1.264 196 W CB -0.180 29.239 29.460 -0.068 0.000 1.142 196 W HN 0.170 nan 8.180 nan 0.000 0.512 197 I N 0.048 121.020 120.570 0.670 0.000 2.163 197 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 197 I C 2.625 178.901 176.117 0.265 0.000 1.081 197 I CA 1.398 62.973 61.300 0.457 0.000 1.353 197 I CB -1.041 37.147 38.000 0.313 0.000 1.054 197 I HN -0.028 nan 8.210 nan 0.000 0.407 198 A N 0.823 123.758 122.820 0.192 0.000 1.940 198 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 198 A C 2.534 180.155 177.584 0.062 0.000 1.176 198 A CA 1.928 53.984 52.037 0.031 0.000 0.631 198 A CB -0.866 18.056 19.000 -0.130 0.000 0.814 198 A HN 0.454 nan 8.150 nan 0.000 0.446 199 A N -0.123 122.872 122.820 0.292 0.000 1.940 199 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 199 A C 2.454 180.186 177.584 0.246 0.000 1.176 199 A CA 2.065 54.343 52.037 0.403 0.000 0.631 199 A CB -0.968 18.329 19.000 0.494 0.000 0.814 199 A HN 1.157 nan 8.150 nan 0.000 0.446 200 A N -0.470 122.489 122.820 0.232 0.000 2.024 200 A HA 0.094 4.414 4.320 -0.000 0.000 0.220 200 A C 2.334 179.942 177.584 0.041 0.000 1.164 200 A CA 1.816 53.918 52.037 0.109 0.000 0.643 200 A CB -1.288 17.719 19.000 0.011 0.000 0.806 200 A HN 0.767 nan 8.150 nan 0.000 0.451 201 G N -0.425 108.397 108.800 0.036 0.000 2.450 201 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.220 201 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.220 201 G C 1.442 176.339 174.900 -0.005 0.000 1.130 201 G CA 1.123 46.221 45.100 -0.002 0.000 0.760 201 G HN 0.712 nan 8.290 nan 0.000 0.557 202 G N 0.689 109.504 108.800 0.025 0.000 2.498 202 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.219 202 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.219 202 G C 1.480 176.381 174.900 0.002 0.000 1.119 202 G CA 0.240 45.353 45.100 0.022 0.000 0.766 202 G HN 0.332 nan 8.290 nan 0.000 0.552 203 L N 0.813 122.036 121.223 0.000 0.000 2.549 203 L HA 0.052 4.392 4.340 -0.000 0.000 0.229 203 L C 2.963 179.814 176.870 -0.033 0.000 1.158 203 L CA 1.254 56.084 54.840 -0.018 0.000 0.842 203 L CB -1.228 40.814 42.059 -0.029 0.000 0.952 203 L HN 0.340 nan 8.230 nan 0.000 0.452 204 A N -0.384 122.413 122.820 -0.038 0.000 1.929 204 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 204 A C 1.362 178.915 177.584 -0.051 0.000 1.176 204 A CA 1.157 53.166 52.037 -0.047 0.000 0.628 204 A CB -0.410 18.559 19.000 -0.051 0.000 0.816 204 A HN 0.399 nan 8.150 nan 0.000 0.444 205 G N -2.029 106.735 108.800 -0.059 0.000 2.495 205 G HA2 0.503 4.463 3.960 -0.000 0.000 0.318 205 G HA3 0.503 4.463 3.960 -0.000 0.000 0.318 205 G C -0.134 174.737 174.900 -0.049 0.000 1.257 205 G CA -0.238 44.821 45.100 -0.068 0.000 0.962 205 G HN 0.218 nan 8.290 nan 0.000 0.483 206 Q N -0.334 119.442 119.800 -0.040 0.000 2.378 206 Q HA 0.131 4.471 4.340 -0.000 0.000 0.229 206 Q C 1.546 177.533 176.000 -0.021 0.000 0.882 206 Q CA 0.274 56.062 55.803 -0.025 0.000 0.936 206 Q CB 0.672 29.399 28.738 -0.017 0.000 1.092 206 Q HN 0.651 nan 8.270 nan 0.000 0.535 207 S N -0.658 115.022 115.700 -0.034 0.000 2.753 207 S HA 0.379 4.849 4.470 -0.000 0.000 0.302 207 S C -0.193 174.379 174.600 -0.048 0.000 1.104 207 S CA -0.872 57.311 58.200 -0.028 0.000 0.968 207 S CB 1.481 64.667 63.200 -0.024 0.000 1.278 207 S HN -0.074 nan 8.310 nan 0.000 0.549 208 E N -0.223 119.952 120.200 -0.042 0.000 2.216 208 E HA 0.506 4.856 4.350 -0.000 0.000 0.279 208 E C 0.756 177.251 176.600 -0.175 0.000 0.997 208 E CA 0.545 56.909 56.400 -0.059 0.000 0.817 208 E CB 0.998 30.706 29.700 0.013 0.000 1.096 208 E HN 1.118 nan 8.360 nan 0.000 0.393 209 G N 4.052 112.615 108.800 -0.395 0.000 2.259 209 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 209 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 209 G C -0.076 174.464 174.900 -0.600 0.000 1.001 209 G CA 0.282 44.753 45.100 -1.048 0.000 0.627 209 G HN 0.542 nan 8.290 nan 0.000 0.501 210 E N 1.287 121.297 120.200 -0.315 0.000 2.204 210 E HA 0.615 4.965 4.350 -0.000 0.000 0.276 210 E C -2.925 173.429 176.600 -0.410 0.000 0.974 210 E CA -2.479 53.777 56.400 -0.240 0.000 0.815 210 E CB 1.808 31.435 29.700 -0.121 0.000 1.119 210 E HN 0.118 nan 8.360 nan 0.000 0.393 211 P HA -0.008 nan 4.420 nan 0.000 0.264 211 P C -2.337 174.806 177.300 -0.261 0.000 1.179 211 P CA -0.518 62.268 63.100 -0.524 0.000 0.763 211 P CB -0.052 31.524 31.700 -0.206 0.000 0.806 212 P HA 0.117 nan 4.420 nan 0.000 0.285 212 P C 0.294 177.436 177.300 -0.264 0.000 1.259 212 P CA -0.059 62.902 63.100 -0.231 0.000 0.794 212 P CB 0.850 32.504 31.700 -0.077 0.000 0.940 213 H N 0.910 119.951 119.070 -0.048 0.000 2.428 213 H HA 0.090 4.646 4.556 -0.000 0.000 0.296 213 H C 0.520 175.847 175.328 -0.002 0.000 1.062 213 H CA 0.969 56.985 56.048 -0.053 0.000 1.350 213 H CB 0.277 29.988 29.762 -0.086 0.000 1.403 213 H HN 0.147 nan 8.280 nan 0.000 0.533 214 V N 1.766 121.734 119.914 0.091 0.000 2.686 214 V HA 0.301 4.421 4.120 -0.000 0.000 0.306 214 V C -0.345 175.764 176.094 0.025 0.000 1.065 214 V CA -0.601 61.728 62.300 0.049 0.000 0.894 214 V CB 2.903 34.690 31.823 -0.061 0.000 1.004 214 V HN 0.037 nan 8.190 nan 0.000 0.424 215 I N 5.318 125.905 120.570 0.028 0.000 2.439 215 I HA 0.417 4.587 4.170 -0.000 0.000 0.285 215 I C -0.669 175.269 176.117 -0.299 0.000 1.021 215 I CA -0.441 60.715 61.300 -0.239 0.000 1.091 215 I CB 1.800 39.512 38.000 -0.480 0.000 1.242 215 I HN 0.343 nan 8.210 nan 0.000 0.439 216 L N 6.627 127.694 121.223 -0.260 0.000 2.283 216 L HA 0.402 4.742 4.340 -0.000 0.000 0.287 216 L C -0.735 175.986 176.870 -0.248 0.000 1.073 216 L CA -0.232 54.527 54.840 -0.134 0.000 0.822 216 L CB 0.132 42.092 42.059 -0.164 0.000 1.186 216 L HN 0.391 nan 8.230 nan 0.000 0.436 217 F N 4.684 124.662 119.950 0.046 0.000 2.399 217 F HA 0.350 4.878 4.527 0.001 0.000 0.334 217 F C -1.147 174.634 175.800 -0.032 0.000 1.097 217 F CA -1.939 56.057 58.000 -0.007 0.000 1.076 217 F CB 0.748 39.735 39.000 -0.021 0.000 1.162 217 F HN 0.353 nan 8.300 nan 0.000 0.495 218 P HA -0.069 nan 4.420 nan 0.000 0.233 218 P C 0.475 177.811 177.300 0.059 0.000 1.167 218 P CA 1.044 64.177 63.100 0.055 0.000 0.770 218 P CB 0.288 32.002 31.700 0.023 0.000 0.837 219 E N -0.470 119.767 120.200 0.061 0.000 2.347 219 E HA 0.024 4.374 4.350 -0.000 0.000 0.196 219 E C 0.739 177.337 176.600 -0.004 0.000 1.008 219 E CA 0.631 57.024 56.400 -0.012 0.000 0.852 219 E CB -0.139 29.491 29.700 -0.118 0.000 0.783 219 E HN 0.245 nan 8.360 nan 0.000 0.505 220 I N 2.706 123.308 120.570 0.054 0.000 2.339 220 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 220 I C -2.278 173.876 176.117 0.061 0.000 0.994 220 I CA -3.229 58.097 61.300 0.043 0.000 1.191 220 I CB 0.952 38.995 38.000 0.070 0.000 1.343 220 I HN -0.163 nan 8.210 nan 0.000 0.458 221 P HA 0.000 nan 4.420 nan 0.000 0.268 221 P C -0.485 176.863 177.300 0.081 0.000 1.204 221 P CA -0.164 62.973 63.100 0.061 0.000 0.768 221 P CB 0.498 32.240 31.700 0.071 0.000 0.842 222 F N 2.326 122.178 119.950 -0.164 0.000 2.494 222 F HA 0.221 4.748 4.527 -0.000 0.000 0.369 222 F C 0.675 176.467 175.800 -0.012 0.000 1.098 222 F CA -0.167 57.723 58.000 -0.184 0.000 1.154 222 F CB -0.861 37.819 39.000 -0.532 0.000 1.103 222 F HN 0.407 nan 8.300 nan 0.000 0.549 223 N N 5.975 124.459 118.700 -0.359 0.000 2.801 223 N HA 0.202 4.942 4.740 -0.000 0.000 0.235 223 N C 1.366 176.574 175.510 -0.503 0.000 1.069 223 N CA -0.039 52.838 53.050 -0.288 0.000 0.946 223 N CB 0.152 38.593 38.487 -0.076 0.000 1.212 223 N HN 0.846 nan 8.380 nan 0.000 0.509 224 R N 0.181 120.214 120.500 -0.779 0.000 2.159 224 R HA -0.323 4.017 4.340 -0.000 0.000 0.249 224 R C 2.211 178.471 176.300 -0.067 0.000 1.136 224 R CA 3.202 58.995 56.100 -0.512 0.000 0.951 224 R CB -0.403 29.827 30.300 -0.117 0.000 0.876 224 R HN 0.635 nan 8.270 nan 0.000 0.440 225 E N 0.121 120.301 120.200 -0.033 0.000 2.077 225 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 225 E C 2.177 178.813 176.600 0.059 0.000 0.989 225 E CA 2.120 58.533 56.400 0.022 0.000 0.800 225 E CB -0.924 28.783 29.700 0.013 0.000 0.746 225 E HN 0.765 nan 8.360 nan 0.000 0.452 226 K N -0.158 120.299 120.400 0.095 0.000 2.097 226 K HA 0.111 4.431 4.320 -0.000 0.000 0.205 226 K C 2.040 178.844 176.600 0.340 0.000 1.050 226 K CA 1.410 57.825 56.287 0.212 0.000 0.938 226 K CB -0.897 31.731 32.500 0.213 0.000 0.718 226 K HN 0.500 nan 8.250 nan 0.000 0.442 227 F N 1.062 121.097 119.950 0.142 0.000 2.039 227 F HA -0.040 4.487 4.527 -0.001 0.000 0.294 227 F C 1.947 177.705 175.800 -0.070 0.000 1.130 227 F CA 1.321 59.278 58.000 -0.072 0.000 1.189 227 F CB -0.544 38.455 39.000 -0.001 0.000 0.983 227 F HN 0.039 nan 8.300 nan 0.000 0.471 228 L N 0.965 122.115 121.223 -0.121 0.000 2.137 228 L HA -0.240 4.099 4.340 -0.000 0.000 0.213 228 L C 2.449 179.204 176.870 -0.192 0.000 1.085 228 L CA 2.394 57.107 54.840 -0.212 0.000 0.760 228 L CB -1.268 40.796 42.059 0.008 0.000 0.893 228 L HN 0.560 nan 8.230 nan 0.000 0.434 229 E N -1.475 118.666 120.200 -0.099 0.000 2.318 229 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 229 E C 2.197 178.749 176.600 -0.081 0.000 0.998 229 E CA 0.422 56.784 56.400 -0.062 0.000 0.859 229 E CB -0.190 29.507 29.700 -0.006 0.000 0.812 229 E HN 0.228 nan 8.360 nan 0.000 0.492 230 R N 1.324 121.756 120.500 -0.113 0.000 2.073 230 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 230 R C 2.185 178.368 176.300 -0.195 0.000 1.120 230 R CA 1.480 57.522 56.100 -0.097 0.000 0.967 230 R CB -1.043 29.211 30.300 -0.076 0.000 0.862 230 R HN 0.226 nan 8.270 nan 0.000 0.436 231 V N 0.757 120.452 119.914 -0.364 0.000 2.237 231 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 231 V C 1.655 177.634 176.094 -0.192 0.000 1.046 231 V CA 2.716 64.815 62.300 -0.335 0.000 1.007 231 V CB -0.649 30.862 31.823 -0.519 0.000 0.638 231 V HN 0.553 nan 8.190 nan 0.000 0.445 232 D N -0.864 119.460 120.400 -0.128 0.000 2.133 232 D HA -0.284 4.356 4.640 -0.000 0.000 0.195 232 D C 2.202 178.461 176.300 -0.069 0.000 0.997 232 D CA 1.894 55.892 54.000 -0.002 0.000 0.840 232 D CB -0.340 40.466 40.800 0.010 0.000 0.947 232 D HN 0.605 nan 8.370 nan 0.000 0.452 233 Q N -0.105 119.632 119.800 -0.105 0.000 2.124 233 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 233 Q C 2.087 177.938 176.000 -0.248 0.000 0.977 233 Q CA 1.347 57.068 55.803 -0.137 0.000 0.850 233 Q CB -0.540 28.142 28.738 -0.092 0.000 0.901 233 Q HN 0.444 nan 8.270 nan 0.000 0.429 234 C N 0.019 119.176 119.300 -0.238 0.000 2.476 234 C HA -0.097 4.363 4.460 -0.000 0.000 0.278 234 C C 2.864 177.633 174.990 -0.369 0.000 1.274 234 C CA 0.968 59.793 59.018 -0.321 0.000 1.713 234 C CB -1.163 26.412 27.740 -0.276 0.000 2.039 234 C HN 0.611 nan 8.230 nan 0.000 0.484 235 V N 2.020 121.757 119.914 -0.295 0.000 2.490 235 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 235 V C 1.849 177.809 176.094 -0.223 0.000 1.061 235 V CA 2.233 64.366 62.300 -0.277 0.000 1.064 235 V CB -0.876 30.666 31.823 -0.469 0.000 0.670 235 V HN 0.744 nan 8.190 nan 0.000 0.461 236 R N -0.869 119.501 120.500 -0.216 0.000 2.586 236 R HA 0.404 4.744 4.340 -0.000 0.000 0.306 236 R C 0.333 176.496 176.300 -0.229 0.000 1.079 236 R CA 0.507 56.510 56.100 -0.161 0.000 1.083 236 R CB 0.064 30.311 30.300 -0.090 0.000 1.306 236 R HN 0.445 nan 8.270 nan 0.000 0.567 237 D N -0.966 119.201 120.400 -0.389 0.000 2.212 237 D HA 0.113 4.753 4.640 -0.000 0.000 0.311 237 D C 0.284 176.263 176.300 -0.536 0.000 1.091 237 D CA 0.339 53.993 54.000 -0.577 0.000 0.910 237 D CB 0.362 40.558 40.800 -1.007 0.000 1.707 237 D HN 0.289 nan 8.370 nan 0.000 0.522 238 Y N -1.018 119.214 120.300 -0.113 0.000 2.453 238 Y HA 0.410 4.960 4.550 -0.001 0.000 0.247 238 Y C 1.699 177.618 175.900 0.030 0.000 1.124 238 Y CA 0.003 58.056 58.100 -0.079 0.000 1.243 238 Y CB 1.652 39.977 38.460 -0.225 0.000 1.213 238 Y HN 0.067 nan 8.280 nan 0.000 0.523 239 G N 0.478 109.323 108.800 0.075 0.000 2.234 239 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.235 239 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.235 239 G C -0.159 174.875 174.900 0.224 0.000 0.997 239 G CA 0.353 45.541 45.100 0.146 0.000 0.623 239 G HN 0.565 nan 8.290 nan 0.000 0.514 240 Y N -2.946 117.325 120.300 -0.048 0.000 2.788 240 Y HA 0.672 5.222 4.550 0.000 0.000 0.335 240 Y C -0.652 175.184 175.900 -0.107 0.000 1.287 240 Y CA -1.111 56.959 58.100 -0.050 0.000 1.068 240 Y CB 0.805 39.287 38.460 0.038 0.000 1.340 240 Y HN 0.892 nan 8.280 nan 0.000 0.449 241 C N 2.524 121.779 119.300 -0.076 0.000 2.752 241 C HA 0.753 5.213 4.460 -0.000 0.000 0.360 241 C C -1.283 173.883 174.990 0.294 0.000 1.081 241 C CA -0.090 58.861 59.018 -0.112 0.000 1.272 241 C CB 0.473 28.106 27.740 -0.179 0.000 1.754 241 C HN 1.286 nan 8.230 nan 0.000 0.483 242 V N 5.369 125.578 119.914 0.490 0.000 2.417 242 V HA 0.878 4.998 4.120 -0.000 0.000 0.291 242 V C -0.177 176.049 176.094 0.220 0.000 1.024 242 V CA -0.309 62.216 62.300 0.374 0.000 0.861 242 V CB 1.070 33.125 31.823 0.385 0.000 0.985 242 V HN 1.409 nan 8.190 nan 0.000 0.436 243 V N 3.719 123.733 119.914 0.167 0.000 2.555 243 V HA 0.844 4.964 4.120 -0.000 0.000 0.302 243 V C -0.256 175.852 176.094 0.023 0.000 1.038 243 V CA -0.507 61.849 62.300 0.094 0.000 0.887 243 V CB 1.673 33.589 31.823 0.155 0.000 0.991 243 V HN 1.453 nan 8.190 nan 0.000 0.434 244 V N 5.908 125.809 119.914 -0.023 0.000 2.313 244 V HA 0.894 5.014 4.120 -0.000 0.000 0.278 244 V C 0.356 176.372 176.094 -0.129 0.000 1.017 244 V CA 0.367 62.631 62.300 -0.060 0.000 0.823 244 V CB 0.611 32.403 31.823 -0.052 0.000 1.010 244 V HN 1.652 nan 8.190 nan 0.000 0.443 245 A N 5.394 128.127 122.820 -0.144 0.000 2.318 245 A HA 0.822 5.142 4.320 -0.000 0.000 0.324 245 A C 0.248 177.726 177.584 -0.178 0.000 1.170 245 A CA -0.089 51.828 52.037 -0.200 0.000 0.810 245 A CB 1.333 20.173 19.000 -0.266 0.000 1.198 245 A HN 1.464 nan 8.150 nan 0.000 0.484 246 S N 1.413 117.010 115.700 -0.171 0.000 2.584 246 S HA 0.227 4.697 4.470 -0.000 0.000 0.273 246 S C 0.775 175.273 174.600 -0.170 0.000 1.311 246 S CA 0.160 58.286 58.200 -0.124 0.000 1.034 246 S CB 0.832 63.990 63.200 -0.069 0.000 0.939 246 S HN 0.814 nan 8.310 nan 0.000 0.513 247 E N 1.724 121.829 120.200 -0.158 0.000 2.331 247 E HA -0.082 4.268 4.350 -0.000 0.000 0.199 247 E C 1.296 177.768 176.600 -0.214 0.000 1.008 247 E CA 0.989 57.264 56.400 -0.209 0.000 0.843 247 E CB -0.748 28.845 29.700 -0.178 0.000 0.761 247 E HN 0.805 nan 8.360 nan 0.000 0.507 248 G N 1.068 109.766 108.800 -0.170 0.000 3.262 248 G HA2 0.282 4.242 3.960 -0.000 0.000 0.228 248 G HA3 0.282 4.242 3.960 -0.000 0.000 0.228 248 G C 0.421 175.238 174.900 -0.138 0.000 1.197 248 G CA -0.017 44.991 45.100 -0.153 0.000 0.819 248 G HN 0.388 nan 8.290 nan 0.000 0.531 249 A N 0.747 123.444 122.820 -0.205 0.000 2.545 249 A HA 0.507 4.826 4.320 -0.000 0.000 0.253 249 A C 0.479 177.921 177.584 -0.236 0.000 1.074 249 A CA 0.145 52.027 52.037 -0.258 0.000 0.760 249 A CB -0.076 18.662 19.000 -0.437 0.000 1.005 249 A HN 0.649 nan 8.150 nan 0.000 0.506 250 Q N 1.699 121.391 119.800 -0.179 0.000 2.615 250 Q HA 0.685 5.025 4.340 -0.000 0.000 0.298 250 Q C -0.952 174.949 176.000 -0.165 0.000 1.023 250 Q CA -0.862 54.874 55.803 -0.112 0.000 0.768 250 Q CB 0.825 29.582 28.738 0.031 0.000 1.500 250 Q HN 0.492 nan 8.270 nan 0.000 0.441 251 Y N -0.010 120.360 120.300 0.117 0.000 2.662 251 Y HA 0.432 4.982 4.550 -0.000 0.000 0.205 251 Y C 0.394 176.339 175.900 0.075 0.000 0.979 251 Y CA -0.150 58.021 58.100 0.118 0.000 1.320 251 Y CB 0.574 39.099 38.460 0.108 0.000 1.075 251 Y HN 0.613 nan 8.280 nan 0.000 0.472 274 V N 1.055 120.631 119.914 -0.565 0.000 2.453 274 V HA 0.051 4.171 4.120 -0.000 0.000 0.247 274 V C 3.184 178.986 176.094 -0.486 0.000 1.048 274 V CA 2.853 64.839 62.300 -0.523 0.000 1.049 274 V CB -0.710 30.828 31.823 -0.475 0.000 0.672 274 V HN 1.015 nan 8.190 nan 0.000 0.457 275 A N 1.186 123.702 122.820 -0.507 0.000 1.883 275 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 275 A C 0.541 177.633 177.584 -0.819 0.000 1.186 275 A CA 2.099 53.791 52.037 -0.575 0.000 0.624 275 A CB -1.812 16.858 19.000 -0.551 0.000 0.822 275 A HN 0.564 nan 8.150 nan 0.000 0.444 276 P HA 0.059 nan 4.420 nan 0.000 0.231 276 P C 1.416 178.361 177.300 -0.592 0.000 1.168 276 P CA 1.377 63.749 63.100 -1.213 0.000 0.779 276 P CB 0.004 30.863 31.700 -1.401 0.000 0.844 277 A N 0.625 123.190 122.820 -0.425 0.000 1.840 277 A HA -0.108 4.212 4.320 -0.000 0.000 0.214 277 A C 2.270 179.732 177.584 -0.203 0.000 1.198 277 A CA 1.254 53.155 52.037 -0.227 0.000 0.608 277 A CB -1.592 17.322 19.000 -0.143 0.000 0.839 277 A HN 0.075 nan 8.150 nan 0.000 0.443 278 L N -0.296 120.772 121.223 -0.258 0.000 2.043 278 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 278 L C 3.078 179.874 176.870 -0.123 0.000 1.075 278 L CA 1.278 56.017 54.840 -0.169 0.000 0.752 278 L CB -0.681 41.234 42.059 -0.241 0.000 0.891 278 L HN 0.445 nan 8.230 nan 0.000 0.432 279 A N 0.419 123.070 122.820 -0.282 0.000 1.892 279 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 279 A C 2.097 179.341 177.584 -0.567 0.000 1.188 279 A CA 2.484 54.225 52.037 -0.495 0.000 0.631 279 A CB -0.907 17.670 19.000 -0.705 0.000 0.822 279 A HN 0.526 nan 8.150 nan 0.000 0.447 280 N N -0.836 117.625 118.700 -0.398 0.000 2.166 280 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 280 N C 1.769 177.230 175.510 -0.082 0.000 1.019 280 N CA 2.021 54.944 53.050 -0.212 0.000 0.856 280 N CB -0.321 38.095 38.487 -0.118 0.000 0.993 280 N HN 0.552 nan 8.380 nan 0.000 0.426 281 M N -0.257 119.327 119.600 -0.026 0.000 2.082 281 M HA -0.199 4.281 4.480 -0.000 0.000 0.258 281 M C 2.140 178.486 176.300 0.078 0.000 1.071 281 M CA 2.043 57.391 55.300 0.081 0.000 1.103 281 M CB -0.499 32.227 32.600 0.209 0.000 1.307 281 M HN 0.241 nan 8.290 nan 0.000 0.409 282 V N -1.468 118.496 119.914 0.083 0.000 2.392 282 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 282 V C 2.112 178.234 176.094 0.046 0.000 1.059 282 V CA 2.142 64.481 62.300 0.066 0.000 1.051 282 V CB -1.089 30.795 31.823 0.101 0.000 0.658 282 V HN 0.473 nan 8.190 nan 0.000 0.455 283 K N 0.055 120.481 120.400 0.043 0.000 1.973 283 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 283 K C 2.448 179.078 176.600 0.051 0.000 1.045 283 K CA 2.038 58.388 56.287 0.105 0.000 0.937 283 K CB -0.336 32.271 32.500 0.179 0.000 0.721 283 K HN 0.573 nan 8.250 nan 0.000 0.438 284 Q N -0.809 119.013 119.800 0.037 0.000 2.291 284 Q HA -0.107 4.233 4.340 -0.000 0.000 0.206 284 Q C 1.640 177.645 176.000 0.009 0.000 0.976 284 Q CA 1.250 57.069 55.803 0.026 0.000 0.875 284 Q CB 0.141 28.895 28.738 0.027 0.000 0.927 284 Q HN 0.428 nan 8.270 nan 0.000 0.450 285 A N -0.624 122.198 122.820 0.003 0.000 2.085 285 A HA 0.153 4.473 4.320 -0.000 0.000 0.208 285 A C 1.542 179.090 177.584 -0.060 0.000 1.191 285 A CA 0.184 52.214 52.037 -0.012 0.000 0.799 285 A CB 0.404 19.413 19.000 0.015 0.000 0.877 285 A HN 0.235 nan 8.150 nan 0.000 0.473 286 L N -2.188 118.970 121.223 -0.107 0.000 2.840 286 L HA 0.319 4.659 4.340 -0.000 0.000 0.249 286 L C 1.590 178.205 176.870 -0.424 0.000 1.119 286 L CA 0.517 55.191 54.840 -0.277 0.000 0.930 286 L CB 0.246 42.130 42.059 -0.292 0.000 1.295 286 L HN 0.473 nan 8.230 nan 0.000 0.534 287 G N 0.388 109.073 108.800 -0.192 0.000 2.168 287 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.263 287 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.263 287 G C 0.180 175.058 174.900 -0.036 0.000 0.977 287 G CA 0.182 45.222 45.100 -0.100 0.000 0.659 287 G HN 0.400 nan 8.290 nan 0.000 0.533 288 H N 0.234 119.365 119.070 0.101 0.000 2.652 288 H HA 0.325 4.881 4.556 -0.000 0.000 0.349 288 H C 0.824 176.258 175.328 0.177 0.000 1.099 288 H CA 0.033 56.150 56.048 0.115 0.000 1.417 288 H CB 0.936 30.760 29.762 0.102 0.000 1.457 288 H HN 0.338 nan 8.280 nan 0.000 0.568 289 K N 3.049 123.609 120.400 0.265 0.000 2.379 289 K HA 0.081 4.401 4.320 -0.000 0.000 0.284 289 K C -0.683 176.046 176.600 0.216 0.000 1.044 289 K CA -0.092 56.284 56.287 0.147 0.000 0.974 289 K CB 0.165 32.713 32.500 0.081 0.000 0.962 289 K HN 0.532 nan 8.250 nan 0.000 0.474 290 Y N 0.802 121.195 120.300 0.155 0.000 2.650 290 Y HA 0.611 5.161 4.550 -0.000 0.000 0.331 290 Y C -0.637 175.360 175.900 0.160 0.000 1.082 290 Y CA -1.106 57.114 58.100 0.200 0.000 1.171 290 Y CB 1.214 39.798 38.460 0.207 0.000 1.326 290 Y HN 0.454 nan 8.280 nan 0.000 0.513 291 H N -0.210 119.113 119.070 0.423 0.000 3.085 291 H HA 0.259 4.815 4.556 -0.000 0.000 0.356 291 H C -2.104 173.410 175.328 0.311 0.000 1.178 291 H CA -0.864 55.364 56.048 0.301 0.000 1.214 291 H CB 2.065 32.041 29.762 0.357 0.000 1.881 291 H HN 0.938 nan 8.280 nan 0.000 0.538 292 W N 2.497 123.915 121.300 0.197 0.000 3.062 292 W HA 0.814 5.474 4.660 -0.000 0.000 0.336 292 W C -1.925 174.597 176.519 0.005 0.000 1.224 292 W CA -0.882 56.385 57.345 -0.131 0.000 1.159 292 W CB 0.816 30.236 29.460 -0.065 0.000 1.454 292 W HN 0.715 nan 8.180 nan 0.000 0.569 293 A N 1.131 124.109 122.820 0.264 0.000 2.556 293 A HA 0.848 5.168 4.320 -0.000 0.000 0.294 293 A C -2.161 175.594 177.584 0.285 0.000 1.091 293 A CA -0.963 51.245 52.037 0.286 0.000 0.704 293 A CB 1.938 21.130 19.000 0.320 0.000 1.300 293 A HN 1.075 nan 8.150 nan 0.000 0.406 294 V N 1.684 121.739 119.914 0.235 0.000 2.445 294 V HA 0.466 4.586 4.120 -0.000 0.000 0.283 294 V C 0.984 177.156 176.094 0.130 0.000 1.014 294 V CA 0.185 62.572 62.300 0.146 0.000 0.852 294 V CB 0.812 32.706 31.823 0.119 0.000 1.021 294 V HN 1.406 nan 8.190 nan 0.000 0.435 295 A N 2.714 125.622 122.820 0.148 0.000 1.969 295 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 295 A C 1.245 178.899 177.584 0.115 0.000 1.169 295 A CA 1.813 53.965 52.037 0.192 0.000 0.635 295 A CB -0.398 18.800 19.000 0.331 0.000 0.810 295 A HN 1.074 nan 8.150 nan 0.000 0.445 296 D N -2.986 117.444 120.400 0.050 0.000 3.287 296 D HA -0.310 4.330 4.640 -0.000 0.000 0.177 296 D C 0.591 176.924 176.300 0.054 0.000 1.205 296 D CA 2.101 56.078 54.000 -0.039 0.000 1.054 296 D CB -1.129 39.590 40.800 -0.134 0.000 0.550 296 D HN 0.270 nan 8.370 nan 0.000 0.595 297 Y N -0.929 119.373 120.300 0.004 0.000 2.446 297 Y HA -0.053 4.496 4.550 -0.000 0.000 0.287 297 Y C 2.104 177.965 175.900 -0.064 0.000 1.159 297 Y CA 0.704 58.791 58.100 -0.021 0.000 1.297 297 Y CB -0.622 37.832 38.460 -0.010 0.000 0.974 297 Y HN 0.232 nan 8.280 nan 0.000 0.557 298 L N 0.181 121.458 121.223 0.090 0.000 2.042 298 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 298 L C 2.635 179.273 176.870 -0.387 0.000 1.076 298 L CA 2.050 56.860 54.840 -0.050 0.000 0.749 298 L CB -1.176 40.917 42.059 0.058 0.000 0.893 298 L HN 0.400 nan 8.230 nan 0.000 0.432 299 Q N 0.291 119.857 119.800 -0.390 0.000 2.170 299 Q HA -0.231 4.109 4.340 -0.000 0.000 0.203 299 Q C 1.691 177.482 176.000 -0.347 0.000 0.976 299 Q CA 1.632 57.050 55.803 -0.642 0.000 0.858 299 Q CB -0.482 28.263 28.738 0.012 0.000 0.907 299 Q HN 0.596 nan 8.270 nan 0.000 0.433 300 R N -0.403 120.012 120.500 -0.142 0.000 2.359 300 R HA 0.426 4.766 4.340 -0.000 0.000 0.231 300 R C 1.114 177.354 176.300 -0.100 0.000 0.913 300 R CA 0.624 56.676 56.100 -0.079 0.000 1.075 300 R CB 0.421 30.723 30.300 0.005 0.000 1.087 300 R HN 0.199 nan 8.270 nan 0.000 0.515 301 A N 0.402 123.141 122.820 -0.134 0.000 2.551 301 A HA 0.519 4.839 4.320 -0.000 0.000 0.252 301 A C 0.960 178.509 177.584 -0.060 0.000 1.199 301 A CA -0.020 51.964 52.037 -0.089 0.000 0.972 301 A CB 0.502 19.463 19.000 -0.064 0.000 1.153 301 A HN 0.295 nan 8.150 nan 0.000 0.559 302 A N 0.670 123.407 122.820 -0.140 0.000 3.048 302 A HA 0.338 4.658 4.320 -0.000 0.000 0.264 302 A C 1.294 178.846 177.584 -0.054 0.000 1.796 302 A CA 0.087 52.099 52.037 -0.043 0.000 1.445 302 A CB -0.758 18.054 19.000 -0.312 0.000 1.074 302 A HN 0.361 nan 8.150 nan 0.000 0.621 303 R N 0.702 121.232 120.500 0.050 0.000 2.237 303 R HA -0.156 4.184 4.340 -0.000 0.000 0.219 303 R C 1.534 177.887 176.300 0.088 0.000 1.080 303 R CA 2.120 58.240 56.100 0.032 0.000 0.995 303 R CB -0.793 29.530 30.300 0.039 0.000 0.875 303 R HN 0.925 nan 8.270 nan 0.000 0.462 304 H N -1.801 117.336 119.070 0.112 0.000 2.457 304 H HA 0.019 4.575 4.556 0.000 0.000 0.294 304 H C 0.265 175.787 175.328 0.323 0.000 1.064 304 H CA 1.291 57.488 56.048 0.248 0.000 1.330 304 H CB -0.041 29.896 29.762 0.291 0.000 1.395 304 H HN 0.269 nan 8.280 nan 0.000 0.541 305 I N -0.111 120.284 120.570 -0.292 0.000 3.061 305 I HA 0.532 4.702 4.170 -0.000 0.000 0.341 305 I C 0.393 176.423 176.117 -0.145 0.000 1.457 305 I CA -1.066 60.147 61.300 -0.145 0.000 0.921 305 I CB 0.192 38.105 38.000 -0.144 0.000 1.845 305 I HN 0.373 nan 8.210 nan 0.000 0.535 306 A N 0.600 123.346 122.820 -0.124 0.000 2.327 306 A HA 0.675 4.995 4.320 -0.000 0.000 0.255 306 A C 0.557 178.052 177.584 -0.148 0.000 1.099 306 A CA -0.140 51.827 52.037 -0.115 0.000 0.801 306 A CB 0.337 19.291 19.000 -0.078 0.000 1.062 306 A HN 0.462 nan 8.150 nan 0.000 0.496 307 S N -0.370 115.249 115.700 -0.136 0.000 2.475 307 S HA 0.465 4.935 4.470 -0.000 0.000 0.281 307 S C 1.087 175.613 174.600 -0.124 0.000 1.198 307 S CA -0.083 58.030 58.200 -0.146 0.000 1.063 307 S CB 0.957 64.063 63.200 -0.156 0.000 0.972 307 S HN 1.394 nan 8.310 nan 0.000 0.486 308 A N 4.144 126.890 122.820 -0.123 0.000 1.877 308 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 308 A C 2.419 179.981 177.584 -0.036 0.000 1.186 308 A CA 2.357 54.346 52.037 -0.079 0.000 0.620 308 A CB -1.864 17.093 19.000 -0.071 0.000 0.822 308 A HN 1.155 nan 8.150 nan 0.000 0.443 309 T N -1.897 112.634 114.554 -0.039 0.000 2.833 309 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 309 T C 1.572 176.179 174.700 -0.154 0.000 1.054 309 T CA 2.000 64.080 62.100 -0.033 0.000 1.135 309 T CB -0.465 68.389 68.868 -0.025 0.000 0.869 309 T HN 0.446 nan 8.240 nan 0.000 0.466 310 D N 1.295 121.607 120.400 -0.147 0.000 2.084 310 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 310 D C 2.301 178.543 176.300 -0.098 0.000 0.985 310 D CA 1.902 55.812 54.000 -0.150 0.000 0.826 310 D CB -0.536 40.185 40.800 -0.130 0.000 0.978 310 D HN 0.376 nan 8.370 nan 0.000 0.456 311 V N -0.549 119.331 119.914 -0.057 0.000 2.759 311 V HA -0.113 4.007 4.120 -0.000 0.000 0.256 311 V C 2.027 178.145 176.094 0.039 0.000 1.080 311 V CA 2.174 64.469 62.300 -0.008 0.000 1.101 311 V CB -0.578 31.243 31.823 -0.003 0.000 0.698 311 V HN 0.241 nan 8.190 nan 0.000 0.477 312 E N 0.073 120.293 120.200 0.033 0.000 2.047 312 E HA -0.251 4.098 4.350 -0.000 0.000 0.191 312 E C 2.341 179.037 176.600 0.161 0.000 0.987 312 E CA 1.755 58.238 56.400 0.139 0.000 0.799 312 E CB -0.177 29.660 29.700 0.229 0.000 0.752 312 E HN 0.814 nan 8.360 nan 0.000 0.449 313 Q N -0.273 119.458 119.800 -0.116 0.000 2.172 313 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 313 Q C 2.151 178.128 176.000 -0.038 0.000 0.964 313 Q CA 1.000 56.646 55.803 -0.261 0.000 0.855 313 Q CB -0.033 28.343 28.738 -0.604 0.000 0.918 313 Q HN 0.282 nan 8.270 nan 0.000 0.444 314 A N 0.341 123.155 122.820 -0.009 0.000 1.933 314 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 314 A C 1.858 179.479 177.584 0.062 0.000 1.175 314 A CA 1.213 53.262 52.037 0.020 0.000 0.628 314 A CB -0.689 18.324 19.000 0.020 0.000 0.814 314 A HN 0.481 nan 8.150 nan 0.000 0.444 315 Y N 0.358 120.662 120.300 0.007 0.000 2.153 315 Y HA -0.001 4.549 4.550 -0.000 0.000 0.289 315 Y C 2.706 178.626 175.900 0.033 0.000 1.127 315 Y CA 1.255 59.362 58.100 0.012 0.000 1.131 315 Y CB -0.526 37.950 38.460 0.026 0.000 0.995 315 Y HN 0.306 nan 8.280 nan 0.000 0.505 316 A N 0.038 123.009 122.820 0.251 0.000 1.892 316 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 316 A C 2.281 179.908 177.584 0.073 0.000 1.188 316 A CA 2.916 55.083 52.037 0.216 0.000 0.631 316 A CB -1.738 17.523 19.000 0.434 0.000 0.822 316 A HN 0.578 nan 8.150 nan 0.000 0.447 317 V N -1.907 118.040 119.914 0.055 0.000 2.490 317 V HA -0.026 4.094 4.120 -0.000 0.000 0.250 317 V C 2.314 178.378 176.094 -0.049 0.000 1.061 317 V CA 1.961 64.275 62.300 0.024 0.000 1.064 317 V CB -1.747 30.092 31.823 0.028 0.000 0.670 317 V HN 0.424 nan 8.190 nan 0.000 0.461 318 G N 0.485 109.205 108.800 -0.133 0.000 2.394 318 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.215 318 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.215 318 G C 1.604 176.309 174.900 -0.325 0.000 1.165 318 G CA 0.905 45.862 45.100 -0.237 0.000 0.784 318 G HN 0.632 nan 8.290 nan 0.000 0.535 319 K N 0.715 120.909 120.400 -0.344 0.000 2.025 319 K HA 0.131 4.451 4.320 -0.000 0.000 0.207 319 K C 2.649 179.151 176.600 -0.163 0.000 1.049 319 K CA 1.329 57.447 56.287 -0.281 0.000 0.933 319 K CB -0.391 31.990 32.500 -0.199 0.000 0.714 319 K HN 0.144 nan 8.250 nan 0.000 0.438 320 A N 0.990 123.758 122.820 -0.085 0.000 2.019 320 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 320 A C 2.277 179.847 177.584 -0.024 0.000 1.164 320 A CA 1.653 53.672 52.037 -0.030 0.000 0.644 320 A CB -0.626 18.388 19.000 0.023 0.000 0.805 320 A HN 0.534 nan 8.150 nan 0.000 0.449 321 A N -0.666 122.128 122.820 -0.043 0.000 1.929 321 A HA 0.090 4.410 4.320 -0.000 0.000 0.216 321 A C 2.105 179.716 177.584 0.045 0.000 1.176 321 A CA 1.522 53.589 52.037 0.050 0.000 0.628 321 A CB -0.637 18.417 19.000 0.090 0.000 0.816 321 A HN 0.363 nan 8.150 nan 0.000 0.444 322 V N -0.196 119.569 119.914 -0.248 0.000 2.667 322 V HA -0.187 3.933 4.120 -0.000 0.000 0.252 322 V C 2.308 178.300 176.094 -0.171 0.000 1.065 322 V CA 2.054 64.155 62.300 -0.331 0.000 1.083 322 V CB -0.601 30.910 31.823 -0.520 0.000 0.692 322 V HN 0.624 nan 8.190 nan 0.000 0.468 323 E N -0.284 119.836 120.200 -0.134 0.000 2.076 323 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 323 E C 2.254 178.830 176.600 -0.040 0.000 0.979 323 E CA 1.111 57.442 56.400 -0.114 0.000 0.807 323 E CB -0.147 29.510 29.700 -0.072 0.000 0.761 323 E HN 0.499 nan 8.360 nan 0.000 0.454 324 M N 0.082 119.690 119.600 0.014 0.000 2.149 324 M HA -0.175 4.304 4.480 -0.000 0.000 0.261 324 M C 2.263 178.613 176.300 0.083 0.000 1.064 324 M CA 1.590 56.921 55.300 0.051 0.000 1.102 324 M CB -0.047 32.597 32.600 0.074 0.000 1.369 324 M HN 0.127 nan 8.290 nan 0.000 0.408 325 A N -0.334 122.565 122.820 0.131 0.000 2.014 325 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 325 A C 1.934 179.604 177.584 0.144 0.000 1.163 325 A CA 1.050 53.207 52.037 0.199 0.000 0.652 325 A CB -0.380 18.820 19.000 0.332 0.000 0.808 325 A HN 0.318 nan 8.150 nan 0.000 0.449 326 L N -0.629 120.595 121.223 0.002 0.000 2.095 326 L HA 0.053 4.393 4.340 -0.000 0.000 0.204 326 L C 2.772 179.652 176.870 0.017 0.000 1.080 326 L CA 1.691 56.504 54.840 -0.045 0.000 0.759 326 L CB -1.329 40.600 42.059 -0.217 0.000 0.914 326 L HN 0.378 nan 8.230 nan 0.000 0.439 327 A N -0.877 121.951 122.820 0.013 0.000 2.248 327 A HA 0.234 4.554 4.320 -0.000 0.000 0.210 327 A C 1.806 179.419 177.584 0.048 0.000 1.174 327 A CA 1.011 53.064 52.037 0.027 0.000 0.750 327 A CB -0.899 18.113 19.000 0.021 0.000 0.780 327 A HN 0.607 nan 8.150 nan 0.000 0.478 328 G N -0.979 107.866 108.800 0.075 0.000 2.159 328 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.256 328 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.256 328 G C 0.273 175.214 174.900 0.068 0.000 0.977 328 G CA 0.569 45.716 45.100 0.079 0.000 0.652 328 G HN 0.632 nan 8.290 nan 0.000 0.531 329 K N -0.401 120.040 120.400 0.069 0.000 2.230 329 K HA 0.515 4.835 4.320 -0.000 0.000 0.253 329 K C 0.319 176.963 176.600 0.072 0.000 1.008 329 K CA 0.112 56.436 56.287 0.061 0.000 0.910 329 K CB 0.498 33.031 32.500 0.056 0.000 0.994 329 K HN 0.291 nan 8.250 nan 0.000 0.495 330 Q N -0.223 119.616 119.800 0.065 0.000 2.389 330 Q HA 0.457 4.797 4.340 -0.000 0.000 0.277 330 Q C -1.562 174.492 176.000 0.090 0.000 1.082 330 Q CA 0.061 55.909 55.803 0.075 0.000 0.810 330 Q CB 2.031 30.808 28.738 0.064 0.000 1.374 330 Q HN 0.681 nan 8.270 nan 0.000 0.422 331 A N 2.808 125.695 122.820 0.112 0.000 2.466 331 A HA -0.144 4.176 4.320 -0.000 0.000 0.295 331 A C -1.086 176.562 177.584 0.107 0.000 1.465 331 A CA 1.389 53.520 52.037 0.157 0.000 0.744 331 A CB -2.176 16.984 19.000 0.266 0.000 1.098 331 A HN 0.511 nan 8.150 nan 0.000 0.402 332 L N -0.698 120.576 121.223 0.084 0.000 2.309 332 L HA 0.852 5.192 4.340 -0.000 0.000 0.261 332 L C 0.210 177.120 176.870 0.067 0.000 1.021 332 L CA -0.758 54.115 54.840 0.054 0.000 0.823 332 L CB 2.068 44.155 42.059 0.046 0.000 1.366 332 L HN 0.588 nan 8.230 nan 0.000 0.423 333 M N 3.768 123.400 119.600 0.053 0.000 2.253 333 M HA 0.509 4.989 4.480 -0.000 0.000 0.314 333 M C -2.649 173.690 176.300 0.065 0.000 1.019 333 M CA -1.711 53.629 55.300 0.066 0.000 0.932 333 M CB 2.669 35.310 32.600 0.069 0.000 1.606 333 M HN 0.208 nan 8.290 nan 0.000 0.430 334 P HA 0.283 nan 4.420 nan 0.000 0.274 334 P C -1.152 176.193 177.300 0.076 0.000 1.237 334 P CA -0.048 63.094 63.100 0.069 0.000 0.793 334 P CB 1.011 32.750 31.700 0.065 0.000 0.977 335 T N -1.480 113.127 114.554 0.088 0.000 2.864 335 T HA 0.617 4.966 4.350 -0.000 0.000 0.289 335 T C -0.258 174.516 174.700 0.124 0.000 1.082 335 T CA -0.848 61.311 62.100 0.099 0.000 1.009 335 T CB 1.002 69.937 68.868 0.111 0.000 1.234 335 T HN 0.149 nan 8.240 nan 0.000 0.526 336 I N 2.485 123.128 120.570 0.121 0.000 2.378 336 I HA 0.520 4.690 4.170 -0.000 0.000 0.291 336 I C -0.020 176.205 176.117 0.181 0.000 0.992 336 I CA -1.060 60.340 61.300 0.166 0.000 1.154 336 I CB 1.363 39.398 38.000 0.060 0.000 1.315 336 I HN 0.789 nan 8.210 nan 0.000 0.448 337 V N 4.325 124.373 119.914 0.222 0.000 2.540 337 V HA 0.589 4.709 4.120 -0.000 0.000 0.302 337 V C 0.043 176.249 176.094 0.186 0.000 1.035 337 V CA -1.041 61.365 62.300 0.176 0.000 0.873 337 V CB 1.902 33.801 31.823 0.126 0.000 0.992 337 V HN 0.842 nan 8.190 nan 0.000 0.428 338 R N 3.126 123.733 120.500 0.180 0.000 2.429 338 R HA 0.248 4.588 4.340 -0.000 0.000 0.302 338 R C -0.117 176.229 176.300 0.077 0.000 1.268 338 R CA -0.335 55.853 56.100 0.148 0.000 1.090 338 R CB 0.190 30.658 30.300 0.280 0.000 1.102 338 R HN 0.860 nan 8.270 nan 0.000 0.522 339 D N 2.771 123.175 120.400 0.007 0.000 2.352 339 D HA -0.057 4.583 4.640 -0.000 0.000 0.232 339 D C -0.219 176.077 176.300 -0.006 0.000 1.055 339 D CA 0.870 54.868 54.000 -0.003 0.000 0.891 339 D CB 0.358 41.133 40.800 -0.041 0.000 0.897 339 D HN 0.542 nan 8.370 nan 0.000 0.529 340 Q N -1.072 118.730 119.800 0.003 0.000 2.613 340 Q HA 0.342 4.682 4.340 -0.000 0.000 0.231 340 Q C -0.560 175.503 176.000 0.105 0.000 0.879 340 Q CA -0.307 55.517 55.803 0.035 0.000 1.083 340 Q CB 1.169 29.907 28.738 -0.000 0.000 1.588 340 Q HN -0.037 nan 8.270 nan 0.000 0.500 341 A N 4.051 126.962 122.820 0.152 0.000 1.832 341 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 341 A C 0.447 178.146 177.584 0.191 0.000 1.204 341 A CA 1.257 53.425 52.037 0.219 0.000 0.606 341 A CB -0.365 18.742 19.000 0.179 0.000 0.849 341 A HN 0.694 nan 8.150 nan 0.000 0.445 342 K N -0.292 120.185 120.400 0.127 0.000 2.457 342 K HA 0.098 4.418 4.320 -0.000 0.000 0.269 342 K C -2.162 174.507 176.600 0.115 0.000 0.969 342 K CA -0.739 55.609 56.287 0.102 0.000 0.921 342 K CB -0.873 31.670 32.500 0.071 0.000 0.940 342 K HN -0.038 nan 8.250 nan 0.000 0.517 343 P HA -0.245 nan 4.420 nan 0.000 0.016 343 P C -0.910 176.474 177.300 0.141 0.000 0.560 343 P CA 0.756 63.919 63.100 0.105 0.000 1.031 343 P CB -1.068 30.668 31.700 0.061 0.000 1.898 344 Y N 1.162 121.503 120.300 0.068 0.000 2.896 344 Y HA -0.249 4.300 4.550 -0.001 0.000 0.387 344 Y C 0.744 176.726 175.900 0.137 0.000 1.183 344 Y CA 0.921 59.083 58.100 0.103 0.000 1.595 344 Y CB 0.032 38.552 38.460 0.100 0.000 1.063 344 Y HN 0.189 nan 8.280 nan 0.000 0.544 345 R N 7.213 127.466 120.500 -0.412 0.000 2.686 345 R HA 0.469 4.809 4.340 -0.000 0.000 0.286 345 R C -1.059 174.982 176.300 -0.433 0.000 0.969 345 R CA -0.730 55.143 56.100 -0.379 0.000 0.898 345 R CB 2.023 32.205 30.300 -0.197 0.000 1.183 345 R HN 0.778 nan 8.270 nan 0.000 0.456 346 W N 0.170 121.204 121.300 -0.443 0.000 3.062 346 W HA 0.691 5.351 4.660 -0.001 0.000 0.336 346 W C -1.190 175.258 176.519 -0.118 0.000 1.224 346 W CA -1.047 56.130 57.345 -0.279 0.000 1.159 346 W CB 1.138 30.445 29.460 -0.254 0.000 1.454 346 W HN 0.701 nan 8.180 nan 0.000 0.569 347 S N 0.174 115.957 115.700 0.139 0.000 2.672 347 S HA 0.683 5.153 4.470 -0.000 0.000 0.271 347 S C -1.629 173.127 174.600 0.259 0.000 1.171 347 S CA -0.801 57.407 58.200 0.013 0.000 0.817 347 S CB 1.877 65.026 63.200 -0.086 0.000 1.150 347 S HN 0.302 nan 8.310 nan 0.000 0.478 348 I N 1.620 122.293 120.570 0.172 0.000 2.353 348 I HA 0.695 4.865 4.170 -0.000 0.000 0.293 348 I C 0.954 177.132 176.117 0.102 0.000 0.992 348 I CA 0.372 61.774 61.300 0.170 0.000 1.268 348 I CB 0.951 39.038 38.000 0.145 0.000 1.387 348 I HN 1.011 nan 8.210 nan 0.000 0.478 349 G N 4.468 113.328 108.800 0.101 0.000 3.075 349 G HA2 0.772 4.732 3.960 -0.000 0.000 0.253 349 G HA3 0.772 4.732 3.960 -0.000 0.000 0.253 349 G C -0.996 173.940 174.900 0.061 0.000 1.353 349 G CA -0.476 44.667 45.100 0.072 0.000 1.051 349 G HN 0.512 nan 8.290 nan 0.000 0.553 350 E N -1.496 118.729 120.200 0.041 0.000 2.336 350 E HA 0.644 4.994 4.350 -0.000 0.000 0.267 350 E C -0.903 175.693 176.600 -0.006 0.000 0.906 350 E CA -0.941 55.474 56.400 0.025 0.000 0.781 350 E CB 2.537 32.245 29.700 0.014 0.000 1.261 350 E HN 0.704 nan 8.360 nan 0.000 0.436 351 A N 1.726 124.530 122.820 -0.026 0.000 2.517 351 A HA 0.415 4.735 4.320 -0.000 0.000 0.297 351 A C -1.290 176.221 177.584 -0.122 0.000 1.050 351 A CA -0.819 51.148 52.037 -0.117 0.000 0.694 351 A CB 0.898 19.866 19.000 -0.053 0.000 1.277 351 A HN 0.706 nan 8.150 nan 0.000 0.400 352 N N 1.750 120.319 118.700 -0.219 0.000 2.416 352 N HA 0.222 4.962 4.740 -0.000 0.000 0.265 352 N C 1.192 176.595 175.510 -0.179 0.000 1.195 352 N CA -0.339 52.603 53.050 -0.180 0.000 0.943 352 N CB 0.621 38.976 38.487 -0.220 0.000 1.115 352 N HN 0.647 nan 8.380 nan 0.000 0.481 353 L N 1.941 123.100 121.223 -0.106 0.000 2.051 353 L HA -0.304 4.036 4.340 -0.000 0.000 0.214 353 L C 2.518 179.224 176.870 -0.274 0.000 1.076 353 L CA 1.288 56.080 54.840 -0.079 0.000 0.758 353 L CB -0.586 41.513 42.059 0.068 0.000 0.890 353 L HN 0.672 nan 8.230 nan 0.000 0.433 354 S N -0.067 115.240 115.700 -0.656 0.000 2.423 354 S HA -0.261 4.209 4.470 -0.000 0.000 0.238 354 S C 1.424 175.792 174.600 -0.386 0.000 1.028 354 S CA 1.806 59.417 58.200 -0.982 0.000 1.000 354 S CB -0.527 62.097 63.200 -0.960 0.000 0.797 354 S HN 0.722 nan 8.310 nan 0.000 0.487 355 E N 0.328 120.394 120.200 -0.223 0.000 2.489 355 E HA 0.238 4.588 4.350 -0.000 0.000 0.204 355 E C 1.581 178.276 176.600 0.159 0.000 1.006 355 E CA 0.213 56.583 56.400 -0.050 0.000 0.936 355 E CB -0.123 29.516 29.700 -0.103 0.000 1.002 355 E HN 0.384 nan 8.360 nan 0.000 0.488 356 V N 2.001 121.997 119.914 0.136 0.000 2.343 356 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 356 V C 1.441 177.615 176.094 0.132 0.000 1.051 356 V CA 1.595 64.041 62.300 0.243 0.000 1.036 356 V CB -0.568 31.348 31.823 0.155 0.000 0.654 356 V HN 0.350 nan 8.190 nan 0.000 0.451 357 A N -0.181 122.685 122.820 0.078 0.000 2.371 357 A HA 0.402 4.722 4.320 -0.000 0.000 0.257 357 A C 1.040 178.654 177.584 0.051 0.000 1.089 357 A CA 0.015 52.088 52.037 0.060 0.000 0.794 357 A CB -0.065 18.976 19.000 0.068 0.000 1.029 357 A HN 0.547 nan 8.150 nan 0.000 0.488 358 N N -0.558 118.163 118.700 0.035 0.000 2.776 358 N HA -0.115 4.625 4.740 -0.000 0.000 0.250 358 N C -0.539 174.985 175.510 0.024 0.000 1.112 358 N CA 1.344 54.409 53.050 0.025 0.000 0.733 358 N CB -0.634 37.870 38.487 0.029 0.000 1.097 358 N HN 0.742 nan 8.380 nan 0.000 0.558 359 Q N -0.059 119.749 119.800 0.014 0.000 2.495 359 Q HA 0.604 4.944 4.340 -0.000 0.000 0.287 359 Q C 0.395 176.351 176.000 -0.074 0.000 1.078 359 Q CA -0.430 55.350 55.803 -0.038 0.000 0.793 359 Q CB 2.482 31.175 28.738 -0.074 0.000 1.459 359 Q HN 0.489 nan 8.270 nan 0.000 0.422 360 E N -0.417 119.717 120.200 -0.110 0.000 2.233 360 E HA 0.619 4.969 4.350 -0.000 0.000 0.223 360 E C -1.394 175.139 176.600 -0.112 0.000 1.048 360 E CA -0.895 55.446 56.400 -0.098 0.000 0.883 360 E CB 1.429 31.103 29.700 -0.044 0.000 1.925 360 E HN 0.245 nan 8.360 nan 0.000 0.460 361 K N 0.874 121.246 120.400 -0.046 0.000 2.690 361 K HA 0.316 4.636 4.320 -0.000 0.000 0.243 361 K C -1.291 175.390 176.600 0.134 0.000 0.982 361 K CA -0.819 55.461 56.287 -0.012 0.000 0.955 361 K CB 1.082 33.532 32.500 -0.085 0.000 1.185 361 K HN 0.276 nan 8.250 nan 0.000 0.467 362 K N 3.319 123.755 120.400 0.059 0.000 2.118 362 K HA 0.192 4.512 4.320 -0.000 0.000 0.264 362 K C -0.022 176.559 176.600 -0.031 0.000 1.000 362 K CA -0.585 55.723 56.287 0.034 0.000 0.929 362 K CB 1.180 33.648 32.500 -0.052 0.000 1.021 362 K HN 0.786 nan 8.250 nan 0.000 0.463 363 M N 5.279 124.695 119.600 -0.307 0.000 2.194 363 M HA 0.115 4.595 4.480 -0.000 0.000 0.347 363 M C -1.934 174.009 176.300 -0.596 0.000 1.439 363 M CA -1.221 53.595 55.300 -0.807 0.000 1.131 363 M CB 0.602 32.489 32.600 -1.188 0.000 1.733 363 M HN 0.111 nan 8.290 nan 0.000 0.467 364 P HA -0.023 nan 4.420 nan 0.000 0.264 364 P C 0.646 177.590 177.300 -0.593 0.000 1.229 364 P CA -0.167 62.547 63.100 -0.642 0.000 0.780 364 P CB 0.161 31.326 31.700 -0.891 0.000 0.808 365 I N 3.239 123.610 120.570 -0.330 0.000 2.381 365 I HA -0.248 3.922 4.170 -0.000 0.000 0.255 365 I C 1.969 177.981 176.117 -0.175 0.000 1.140 365 I CA 1.865 63.016 61.300 -0.248 0.000 1.404 365 I CB -2.090 35.821 38.000 -0.148 0.000 1.075 365 I HN 0.600 nan 8.210 nan 0.000 0.433 366 H N -2.071 116.907 119.070 -0.154 0.000 2.572 366 H HA -0.026 4.532 4.556 0.004 0.000 0.278 366 H C 1.295 176.694 175.328 0.117 0.000 1.050 366 H CA 0.552 56.575 56.048 -0.042 0.000 1.168 366 H CB -0.397 29.343 29.762 -0.036 0.000 1.316 366 H HN 0.179 nan 8.280 nan 0.000 0.610 367 Y N 0.498 120.513 120.300 -0.476 0.000 2.481 367 Y HA 0.341 4.890 4.550 -0.002 0.000 0.258 367 Y C 0.536 176.243 175.900 -0.321 0.000 1.103 367 Y CA -1.222 56.630 58.100 -0.414 0.000 1.287 367 Y CB 0.604 38.764 38.460 -0.499 0.000 1.108 367 Y HN 0.226 nan 8.280 nan 0.000 0.529 368 I N 1.167 121.613 120.570 -0.206 0.000 2.359 368 I HA 0.169 4.339 4.170 -0.000 0.000 0.294 368 I C 0.585 176.645 176.117 -0.094 0.000 0.987 368 I CA -0.842 60.292 61.300 -0.276 0.000 1.225 368 I CB 1.438 39.138 38.000 -0.500 0.000 1.366 368 I HN -0.017 nan 8.210 nan 0.000 0.466 369 T N 0.266 114.815 114.554 -0.009 0.000 2.855 369 T HA 0.004 4.354 4.350 -0.000 0.000 0.314 369 T C 0.847 175.542 174.700 -0.008 0.000 1.077 369 T CA -0.425 61.689 62.100 0.023 0.000 1.095 369 T CB 0.907 69.820 68.868 0.075 0.000 0.987 369 T HN 0.544 nan 8.240 nan 0.000 0.546 370 D N 0.986 121.384 120.400 -0.004 0.000 2.218 370 D HA -0.124 4.516 4.640 -0.000 0.000 0.204 370 D C 1.797 178.064 176.300 -0.056 0.000 0.976 370 D CA 1.134 55.117 54.000 -0.027 0.000 0.853 370 D CB -0.075 40.719 40.800 -0.010 0.000 0.939 370 D HN 0.681 nan 8.370 nan 0.000 0.481 371 N N 0.275 118.957 118.700 -0.030 0.000 2.364 371 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 371 N C 1.622 176.949 175.510 -0.305 0.000 1.022 371 N CA 0.636 53.648 53.050 -0.064 0.000 0.883 371 N CB 0.175 38.718 38.487 0.092 0.000 0.965 371 N HN 0.191 nan 8.380 nan 0.000 0.438 372 G N 0.661 109.343 108.800 -0.196 0.000 2.234 372 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 372 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 372 G C 0.349 175.206 174.900 -0.071 0.000 0.987 372 G CA 0.145 45.096 45.100 -0.247 0.000 0.625 372 G HN 0.353 nan 8.290 nan 0.000 0.532 373 F N 1.876 121.958 119.950 0.220 0.000 2.708 373 F HA 0.598 5.126 4.527 0.001 0.000 0.300 373 F C 1.287 177.221 175.800 0.223 0.000 1.118 373 F CA -0.555 57.579 58.000 0.223 0.000 1.307 373 F CB 0.806 39.913 39.000 0.178 0.000 0.986 373 F HN 0.443 nan 8.300 nan 0.000 0.522 374 G N -0.387 108.673 108.800 0.433 0.000 2.695 374 G HA2 0.584 4.544 3.960 -0.000 0.000 0.290 374 G HA3 0.584 4.544 3.960 -0.000 0.000 0.290 374 G C -1.753 173.346 174.900 0.331 0.000 1.410 374 G CA -0.674 44.624 45.100 0.329 0.000 0.844 374 G HN -0.082 nan 8.290 nan 0.000 0.478 375 I N 0.612 121.327 120.570 0.241 0.000 2.566 375 I HA 0.629 4.799 4.170 -0.000 0.000 0.303 375 I C 1.048 177.201 176.117 0.061 0.000 0.983 375 I CA -0.186 61.209 61.300 0.157 0.000 1.235 375 I CB 2.072 40.165 38.000 0.154 0.000 1.386 375 I HN 0.709 nan 8.210 nan 0.000 0.494 376 T N 2.109 116.663 114.554 0.000 0.000 2.948 376 T HA 0.288 4.638 4.350 -0.000 0.000 0.285 376 T C 0.603 175.292 174.700 -0.018 0.000 1.019 376 T CA -0.440 61.664 62.100 0.007 0.000 1.013 376 T CB 1.322 70.208 68.868 0.029 0.000 1.117 376 T HN 0.539 nan 8.240 nan 0.000 0.533 377 Q N 0.256 120.063 119.800 0.011 0.000 2.181 377 Q HA -0.123 4.217 4.340 -0.000 0.000 0.205 377 Q C 1.429 177.425 176.000 -0.007 0.000 0.980 377 Q CA 1.975 57.783 55.803 0.009 0.000 0.862 377 Q CB -0.836 27.920 28.738 0.031 0.000 0.905 377 Q HN 0.785 nan 8.270 nan 0.000 0.429 378 D N -1.286 119.120 120.400 0.009 0.000 2.178 378 D HA -0.121 4.519 4.640 -0.000 0.000 0.202 378 D C 1.718 177.838 176.300 -0.299 0.000 0.974 378 D CA 1.020 55.031 54.000 0.019 0.000 0.841 378 D CB -0.446 40.507 40.800 0.255 0.000 0.953 378 D HN 0.380 nan 8.370 nan 0.000 0.478 379 C N 0.469 119.469 119.300 -0.499 0.000 2.475 379 C HA 0.067 4.527 4.460 -0.000 0.000 0.279 379 C C 2.502 177.356 174.990 -0.227 0.000 1.322 379 C CA 0.261 58.833 59.018 -0.744 0.000 1.734 379 C CB -0.741 26.691 27.740 -0.513 0.000 2.005 379 C HN 0.242 nan 8.230 nan 0.000 0.495 380 R N 0.564 120.996 120.500 -0.113 0.000 2.075 380 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 380 R C 1.706 177.989 176.300 -0.028 0.000 1.126 380 R CA 1.724 57.798 56.100 -0.043 0.000 0.963 380 R CB -0.532 29.754 30.300 -0.023 0.000 0.858 380 R HN 0.553 nan 8.270 nan 0.000 0.435 381 D N -0.203 120.193 120.400 -0.007 0.000 2.182 381 D HA -0.192 4.448 4.640 -0.000 0.000 0.201 381 D C 1.537 177.879 176.300 0.071 0.000 0.986 381 D CA 1.148 55.172 54.000 0.040 0.000 0.847 381 D CB -0.126 40.720 40.800 0.077 0.000 0.942 381 D HN 0.253 nan 8.370 nan 0.000 0.467 382 Y N 0.767 121.033 120.300 -0.057 0.000 2.269 382 Y HA 0.044 4.594 4.550 0.000 0.000 0.294 382 Y C 2.021 177.911 175.900 -0.017 0.000 1.120 382 Y CA 0.935 59.032 58.100 -0.005 0.000 1.159 382 Y CB -0.278 38.190 38.460 0.013 0.000 1.024 382 Y HN -0.135 nan 8.280 nan 0.000 0.532 383 L N -0.329 120.765 121.223 -0.214 0.000 2.034 383 L HA -0.135 4.205 4.340 -0.000 0.000 0.203 383 L C 2.509 179.234 176.870 -0.243 0.000 1.074 383 L CA 1.377 56.073 54.840 -0.239 0.000 0.748 383 L CB -0.971 41.105 42.059 0.028 0.000 0.905 383 L HN 0.141 nan 8.230 nan 0.000 0.439 384 Q N 0.899 120.606 119.800 -0.155 0.000 2.165 384 Q HA -0.225 4.115 4.340 -0.000 0.000 0.215 384 Q C -0.716 175.163 176.000 -0.202 0.000 1.010 384 Q CA 2.761 58.479 55.803 -0.142 0.000 0.896 384 Q CB -1.530 27.156 28.738 -0.086 0.000 0.956 384 Q HN 0.316 nan 8.270 nan 0.000 0.413 385 P HA -0.112 nan 4.420 nan 0.000 0.221 385 P C 1.012 178.009 177.300 -0.505 0.000 1.150 385 P CA 1.053 63.910 63.100 -0.406 0.000 0.800 385 P CB -0.092 31.229 31.700 -0.632 0.000 0.787 386 L N -0.074 120.838 121.223 -0.518 0.000 2.201 386 L HA -0.044 4.296 4.340 -0.000 0.000 0.212 386 L C 2.412 179.115 176.870 -0.279 0.000 1.105 386 L CA 1.225 55.813 54.840 -0.420 0.000 0.775 386 L CB -0.758 41.082 42.059 -0.366 0.000 0.913 386 L HN 0.009 nan 8.230 nan 0.000 0.440 387 I N -3.021 117.405 120.570 -0.239 0.000 3.904 387 I HA 0.338 4.508 4.170 -0.000 0.000 0.333 387 I C 1.020 177.048 176.117 -0.149 0.000 1.361 387 I CA -0.539 60.647 61.300 -0.190 0.000 1.116 387 I CB -0.141 37.756 38.000 -0.172 0.000 1.028 387 I HN -0.056 nan 8.210 nan 0.000 0.398 388 A N 1.769 124.505 122.820 -0.140 0.000 2.462 388 A HA 0.546 4.866 4.320 -0.000 0.000 0.243 388 A C 0.977 178.516 177.584 -0.074 0.000 1.076 388 A CA 0.647 52.632 52.037 -0.087 0.000 0.773 388 A CB -0.775 18.196 19.000 -0.049 0.000 1.010 388 A HN 1.061 nan 8.150 nan 0.000 0.493 389 G N 1.508 110.266 108.800 -0.071 0.000 2.757 389 G HA2 0.098 4.058 3.960 -0.000 0.000 0.686 389 G HA3 0.098 4.058 3.960 -0.000 0.000 0.686 389 G C -0.799 173.999 174.900 -0.170 0.000 1.452 389 G CA -0.064 44.984 45.100 -0.088 0.000 0.922 389 G HN 1.029 nan 8.290 nan 0.000 0.588 390 E N -0.431 119.617 120.200 -0.253 0.000 2.195 390 E HA 0.670 5.020 4.350 -0.000 0.000 0.271 390 E C -0.001 176.313 176.600 -0.476 0.000 0.923 390 E CA -0.317 55.773 56.400 -0.515 0.000 0.790 390 E CB 2.016 31.134 29.700 -0.970 0.000 1.155 390 E HN 0.702 nan 8.360 nan 0.000 0.402 391 S N 3.317 118.750 115.700 -0.445 0.000 2.060 391 S HA 0.361 4.831 4.470 -0.000 0.000 0.156 391 S C -1.106 173.404 174.600 -0.150 0.000 1.690 391 S CA -0.676 57.392 58.200 -0.221 0.000 1.238 391 S CB -0.500 62.636 63.200 -0.107 0.000 1.150 391 S HN 0.328 nan 8.310 nan 0.000 0.437 392 F N 4.090 124.080 119.950 0.067 0.000 2.529 392 F HA 0.366 4.893 4.527 0.000 0.000 0.365 392 F C -1.176 174.686 175.800 0.103 0.000 1.102 392 F CA -1.693 56.388 58.000 0.135 0.000 1.271 392 F CB 0.121 39.226 39.000 0.175 0.000 1.120 392 F HN 0.325 nan 8.300 nan 0.000 0.579 393 P HA 0.242 nan 4.420 nan 0.000 0.278 393 P C -2.739 174.509 177.300 -0.088 0.000 1.258 393 P CA -1.720 61.371 63.100 -0.016 0.000 0.811 393 P CB 0.490 32.145 31.700 -0.075 0.000 1.063 394 P HA 0.194 nan 4.420 nan 0.000 0.272 394 P C -0.903 176.289 177.300 -0.178 0.000 1.223 394 P CA 0.332 63.339 63.100 -0.155 0.000 0.784 394 P CB 0.315 31.857 31.700 -0.264 0.000 0.923 395 F N 0.824 120.726 119.950 -0.080 0.000 2.469 395 F HA 0.302 4.829 4.527 -0.000 0.000 0.332 395 F C 0.563 176.337 175.800 -0.043 0.000 1.103 395 F CA -0.220 57.748 58.000 -0.053 0.000 0.979 395 F CB 1.746 40.716 39.000 -0.050 0.000 1.137 395 F HN 0.089 nan 8.300 nan 0.000 0.463 396 D N 3.534 123.987 120.400 0.089 0.000 2.593 396 D HA 0.168 4.808 4.640 -0.000 0.000 0.251 396 D C -0.761 175.577 176.300 0.064 0.000 1.140 396 D CA -0.155 53.878 54.000 0.056 0.000 0.855 396 D CB 1.493 42.301 40.800 0.014 0.000 1.267 396 D HN 0.552 nan 8.370 nan 0.000 0.532 397 D N 2.103 122.537 120.400 0.057 0.000 2.689 397 D HA -0.192 4.448 4.640 -0.000 0.000 0.237 397 D C 1.158 177.494 176.300 0.061 0.000 1.148 397 D CA 1.319 55.344 54.000 0.043 0.000 0.656 397 D CB -0.823 39.993 40.800 0.026 0.000 1.050 397 D HN 0.925 nan 8.370 nan 0.000 0.426 398 G N -1.279 107.577 108.800 0.095 0.000 2.267 398 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.257 398 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.257 398 G C 0.373 175.416 174.900 0.239 0.000 0.998 398 G CA 0.683 45.850 45.100 0.112 0.000 0.620 398 G HN 0.484 nan 8.290 nan 0.000 0.529 399 L N 0.533 121.880 121.223 0.207 0.000 2.303 399 L HA 0.577 4.917 4.340 -0.000 0.000 0.266 399 L C -2.382 174.416 176.870 -0.120 0.000 1.011 399 L CA -2.660 52.261 54.840 0.135 0.000 0.818 399 L CB 1.976 44.052 42.059 0.028 0.000 1.326 399 L HN -0.194 nan 8.230 nan 0.000 0.435 400 P HA 0.097 nan 4.420 nan 0.000 0.271 400 P C -0.990 176.118 177.300 -0.319 0.000 1.216 400 P CA -0.257 62.365 63.100 -0.796 0.000 0.771 400 P CB 0.526 31.877 31.700 -0.581 0.000 0.864 401 R N 2.969 123.313 120.500 -0.261 0.000 2.490 401 R HA 0.371 4.711 4.340 -0.000 0.000 0.280 401 R C -0.548 175.816 176.300 0.107 0.000 1.077 401 R CA -0.392 55.678 56.100 -0.050 0.000 1.065 401 R CB 0.289 30.566 30.300 -0.038 0.000 1.003 401 R HN 0.377 nan 8.270 nan 0.000 0.470 402 V N 1.363 121.312 119.914 0.059 0.000 2.769 402 V HA 0.609 4.729 4.120 -0.000 0.000 0.312 402 V C 1.093 177.160 176.094 -0.045 0.000 1.061 402 V CA -0.151 62.147 62.300 -0.003 0.000 0.931 402 V CB 1.351 33.149 31.823 -0.042 0.000 1.010 402 V HN 1.031 nan 8.190 nan 0.000 0.433 403 A N 2.462 125.199 122.820 -0.139 0.000 1.906 403 A HA -0.218 4.102 4.320 -0.000 0.000 0.236 403 A C 1.233 178.775 177.584 -0.071 0.000 1.793 403 A CA 2.693 54.646 52.037 -0.139 0.000 0.813 403 A CB -1.000 17.895 19.000 -0.175 0.000 0.841 403 A HN 1.610 nan 8.150 nan 0.000 0.491 404 K N -1.759 118.603 120.400 -0.063 0.000 5.261 404 K HA -0.083 4.237 4.320 -0.000 0.000 0.544 404 K C -0.973 175.614 176.600 -0.022 0.000 1.225 404 K CA 0.832 57.100 56.287 -0.033 0.000 1.394 404 K CB -1.948 30.543 32.500 -0.016 0.000 1.786 404 K HN 0.542 nan 8.250 nan 0.000 0.389 405 L N 1.682 122.893 121.223 -0.020 0.000 2.334 405 L HA 0.363 4.702 4.340 -0.000 0.000 0.270 405 L C 1.914 178.803 176.870 0.033 0.000 1.018 405 L CA -0.860 53.988 54.840 0.014 0.000 0.811 405 L CB 1.156 43.231 42.059 0.028 0.000 1.271 405 L HN 0.271 nan 8.230 nan 0.000 0.443 406 K N 0.109 120.539 120.400 0.051 0.000 2.044 406 K HA 0.026 4.346 4.320 -0.000 0.000 0.204 406 K C 0.019 176.658 176.600 0.065 0.000 1.049 406 K CA 0.498 56.815 56.287 0.049 0.000 0.945 406 K CB 0.003 32.533 32.500 0.049 0.000 0.724 406 K HN 0.559 nan 8.250 nan 0.000 0.440 407 N N 2.183 120.943 118.700 0.100 0.000 2.696 407 N HA -0.180 4.559 4.740 -0.000 0.000 0.256 407 N C -0.973 174.589 175.510 0.088 0.000 1.031 407 N CA 0.764 53.891 53.050 0.128 0.000 0.730 407 N CB -1.203 37.368 38.487 0.140 0.000 0.894 407 N HN 0.393 nan 8.380 nan 0.000 0.544 408 Q N -0.184 119.661 119.800 0.076 0.000 2.259 408 Q HA 0.414 4.754 4.340 -0.000 0.000 0.246 408 Q C 0.071 176.103 176.000 0.053 0.000 0.920 408 Q CA -0.584 55.253 55.803 0.057 0.000 0.895 408 Q CB 0.863 29.633 28.738 0.054 0.000 1.220 408 Q HN 0.163 nan 8.270 nan 0.000 0.439 409 L N 1.830 123.072 121.223 0.032 0.000 2.399 409 L HA 0.324 4.664 4.340 -0.000 0.000 0.266 409 L C -0.202 176.672 176.870 0.006 0.000 1.114 409 L CA -0.163 54.682 54.840 0.008 0.000 0.804 409 L CB 1.276 43.330 42.059 -0.008 0.000 1.146 409 L HN 0.388 nan 8.230 nan 0.000 0.451 410 V N 0.656 120.547 119.914 -0.038 0.000 2.904 410 V HA 0.193 4.313 4.120 -0.000 0.000 0.305 410 V C 0.483 176.571 176.094 -0.011 0.000 1.067 410 V CA -0.930 61.352 62.300 -0.029 0.000 1.044 410 V CB 1.165 32.877 31.823 -0.184 0.000 1.050 410 V HN 0.749 nan 8.190 nan 0.000 0.475 411 E N 2.946 123.164 120.200 0.030 0.000 2.324 411 E HA 0.088 4.438 4.350 -0.000 0.000 0.271 411 E C 0.078 176.705 176.600 0.045 0.000 1.028 411 E CA -0.415 56.002 56.400 0.029 0.000 0.890 411 E CB 0.452 30.170 29.700 0.030 0.000 1.004 411 E HN 0.465 nan 8.360 nan 0.000 0.431 412 K N 3.350 123.762 120.400 0.020 0.000 2.370 412 K HA -0.154 4.166 4.320 -0.000 0.000 0.263 412 K C 0.431 177.036 176.600 0.008 0.000 0.983 412 K CA 0.796 57.095 56.287 0.020 0.000 0.873 412 K CB 0.324 32.819 32.500 -0.009 0.000 0.979 412 K HN 0.493 nan 8.250 nan 0.000 0.529 413 K N -0.827 119.561 120.400 -0.020 0.000 3.019 413 K HA 0.110 4.430 4.320 -0.000 0.000 0.192 413 K C 0.407 176.959 176.600 -0.079 0.000 1.680 413 K CA -0.089 56.148 56.287 -0.083 0.000 1.375 413 K CB 0.011 32.383 32.500 -0.214 0.000 1.968 413 K HN 0.155 nan 8.250 nan 0.000 0.624 414 L N 1.264 122.444 121.223 -0.071 0.000 2.469 414 L HA 0.193 4.533 4.340 -0.000 0.000 0.172 414 L C 0.481 177.322 176.870 -0.049 0.000 1.042 414 L CA 0.922 55.721 54.840 -0.069 0.000 0.992 414 L CB 0.067 42.081 42.059 -0.074 0.000 1.556 414 L HN 0.106 nan 8.230 nan 0.000 0.497 415 R N -0.373 120.103 120.500 -0.041 0.000 2.834 415 R HA 0.340 4.680 4.340 -0.000 0.000 0.362 415 R C -0.863 175.428 176.300 -0.015 0.000 1.147 415 R CA 0.029 56.114 56.100 -0.025 0.000 1.125 415 R CB 0.190 30.479 30.300 -0.019 0.000 1.361 415 R HN 0.854 nan 8.270 nan 0.000 0.598 416 T N 1.136 115.673 114.554 -0.030 0.000 0.541 416 T HA -0.229 4.121 4.350 -0.000 0.000 0.774 416 T C -0.535 174.149 174.700 -0.027 0.000 0.992 416 T CA 0.493 62.573 62.100 -0.033 0.000 4.077 416 T CB -0.275 68.599 68.868 0.010 0.000 2.303 416 T HN 0.607 nan 8.240 nan 0.000 0.398 417 E N -0.521 119.659 120.200 -0.033 0.000 3.337 417 E HA 0.502 4.852 4.350 -0.000 0.000 0.344 417 E C -2.011 174.562 176.600 -0.046 0.000 1.073 417 E CA -0.644 55.757 56.400 0.002 0.000 0.873 417 E CB -0.059 29.608 29.700 -0.056 0.000 1.231 417 E HN 0.542 nan 8.360 nan 0.000 0.474 418 F N 2.491 122.413 119.950 -0.047 0.000 2.408 418 F HA 0.516 5.043 4.527 -0.000 0.000 0.325 418 F C 1.196 176.975 175.800 -0.035 0.000 1.082 418 F CA 0.030 58.007 58.000 -0.039 0.000 1.032 418 F CB 1.314 40.301 39.000 -0.021 0.000 1.259 418 F HN 0.656 nan 8.300 nan 0.000 0.503 419 E N 1.079 121.365 120.200 0.142 0.000 2.568 419 E HA 0.584 4.934 4.350 -0.000 0.000 0.242 419 E C -1.283 175.434 176.600 0.195 0.000 0.945 419 E CA -0.711 55.753 56.400 0.108 0.000 0.918 419 E CB 1.347 31.013 29.700 -0.058 0.000 1.386 419 E HN 0.498 nan 8.360 nan 0.000 0.426 420 L N 0.000 121.385 121.223 0.270 0.000 2.949 420 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 420 L CA 0.000 54.970 54.840 0.216 0.000 0.813 420 L CB 0.000 42.158 42.059 0.165 0.000 0.961 420 L HN 0.000 nan 8.230 nan 0.000 0.502