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 1vkd_1_F DATA FIRST_RESID 2 DATA SEQUENCE KVFTEKIPNI PWEERPEGYT GPVWRYSKNP IIGRNPVPKG ARVFNSAVVP DATA SEQUENCE YNGEFVGVFR IDHKNTRPFL HFGRSKDGIN WEIEPEEIQW VDVNGEPFQP DATA SEQUENCE SYAYDPRVVK IEDTYYITFC TDDHGPTIGV GXTKDFKTFV RLPNAYVPFN DATA SEQUENCE RNGVLFPRKI NGKYVXLNRP SDNGHTPFGD IFLSESPDXI HWGNHRFVLG DATA SEQUENCE RSSYNWWENL KIGAGPYPIE TSEGWLLIYH GVTLTCNGYV YSFGAALLDL DATA SEQUENCE DDPSKVLYRS RYYLLTPEEE YETVGFVPNV VFPCAALCDA DTGRVAIYYG DATA SEQUENCE AADTHVALAF GYIDEIVDFV KRNS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.353 176.600 -0.411 0.000 0.988 2 K CA 0.000 56.091 56.287 -0.326 0.000 0.838 2 K CB 0.000 32.218 32.500 -0.469 0.000 1.064 3 V N 2.223 121.845 119.914 -0.487 0.000 2.487 3 V HA 0.510 4.630 4.120 0.000 0.000 0.298 3 V C -0.605 175.254 176.094 -0.391 0.000 1.028 3 V CA -0.811 61.318 62.300 -0.285 0.000 0.860 3 V CB 1.084 32.864 31.823 -0.072 0.000 0.991 3 V HN 0.603 nan 8.190 nan 0.000 0.427 4 F N 3.638 123.619 119.950 0.052 0.000 2.509 4 F HA 0.522 5.049 4.527 0.000 0.000 0.344 4 F C 1.014 176.889 175.800 0.124 0.000 1.197 4 F CA -0.307 57.732 58.000 0.065 0.000 1.294 4 F CB 0.503 39.516 39.000 0.023 0.000 1.643 4 F HN 0.643 nan 8.300 nan 0.000 0.596 5 T N -3.099 111.578 114.554 0.205 0.000 2.716 5 T HA 0.452 4.802 4.350 0.000 0.000 0.286 5 T C -0.252 174.551 174.700 0.172 0.000 1.052 5 T CA -1.177 61.060 62.100 0.228 0.000 1.024 5 T CB 1.586 70.592 68.868 0.229 0.000 1.349 5 T HN 0.029 nan 8.240 nan 0.000 0.525 6 E N 1.019 121.329 120.200 0.184 0.000 2.392 6 E HA 0.206 4.557 4.350 0.000 0.000 0.259 6 E C -0.221 176.446 176.600 0.111 0.000 1.108 6 E CA -0.289 56.198 56.400 0.145 0.000 0.916 6 E CB 0.684 30.485 29.700 0.168 0.000 0.989 6 E HN 0.464 nan 8.360 nan 0.000 0.432 7 K N 1.761 122.210 120.400 0.081 0.000 2.368 7 K HA 0.232 4.552 4.320 0.000 0.000 0.282 7 K C 0.133 176.779 176.600 0.077 0.000 1.035 7 K CA 0.297 56.621 56.287 0.061 0.000 0.973 7 K CB 0.305 32.828 32.500 0.039 0.000 0.957 7 K HN 0.349 nan 8.250 nan 0.000 0.474 8 I N 5.125 125.746 120.570 0.086 0.000 2.862 8 I HA 0.124 4.294 4.170 0.000 0.000 0.285 8 I C -1.733 174.447 176.117 0.105 0.000 1.339 8 I CA -1.855 59.520 61.300 0.125 0.000 1.002 8 I CB 1.235 39.370 38.000 0.225 0.000 1.618 8 I HN 0.389 nan 8.210 nan 0.000 0.593 9 P HA -0.170 nan 4.420 nan 0.000 0.218 9 P C 0.689 178.032 177.300 0.071 0.000 1.148 9 P CA 1.570 64.695 63.100 0.041 0.000 0.822 9 P CB -0.045 31.670 31.700 0.026 0.000 0.784 10 N N -0.567 118.215 118.700 0.137 0.000 2.276 10 N HA 0.025 4.765 4.740 0.000 0.000 0.212 10 N C 0.512 176.220 175.510 0.330 0.000 1.127 10 N CA -0.697 52.471 53.050 0.196 0.000 0.834 10 N CB -1.023 37.574 38.487 0.184 0.000 1.014 10 N HN 0.177 nan 8.380 nan 0.000 0.491 11 I N 2.222 122.970 120.570 0.297 0.000 2.919 11 I HA -0.053 4.117 4.170 0.000 0.000 0.303 11 I C -1.702 174.470 176.117 0.091 0.000 1.221 11 I CA -0.871 60.566 61.300 0.228 0.000 1.444 11 I CB 0.597 38.698 38.000 0.167 0.000 1.331 11 I HN 0.043 nan 8.210 nan 0.000 0.572 12 P HA -0.052 nan 4.420 nan 0.000 0.264 12 P C -1.176 176.159 177.300 0.058 0.000 1.183 12 P CA 0.275 63.354 63.100 -0.034 0.000 0.763 12 P CB 0.325 31.978 31.700 -0.079 0.000 0.807 13 W N 2.883 123.864 121.300 -0.532 0.000 3.363 13 W HA 0.364 5.024 4.660 0.000 0.000 0.306 13 W C -1.848 174.085 176.519 -0.977 0.000 1.253 13 W CA -0.593 56.176 57.345 -0.960 0.000 1.195 13 W CB 2.532 31.739 29.460 -0.421 0.000 1.366 13 W HN 0.435 nan 8.180 nan 0.000 0.551 14 E N 2.887 121.779 120.200 -2.179 0.000 2.321 14 E HA 0.209 4.560 4.350 0.000 0.000 0.278 14 E C -1.154 174.847 176.600 -0.998 0.000 0.902 14 E CA -0.416 55.351 56.400 -1.055 0.000 0.758 14 E CB 2.242 31.710 29.700 -0.387 0.000 1.213 14 E HN 0.446 nan 8.360 nan 0.000 0.426 15 E N 2.260 122.209 120.200 -0.418 0.000 2.404 15 E HA 0.050 4.400 4.350 0.000 0.000 0.261 15 E C 0.034 176.331 176.600 -0.505 0.000 1.074 15 E CA -0.162 56.128 56.400 -0.183 0.000 0.917 15 E CB 0.649 30.345 29.700 -0.007 0.000 0.965 15 E HN 0.376 nan 8.360 nan 0.000 0.433 16 R N 2.554 122.408 120.500 -1.076 0.000 2.679 16 R HA 0.156 4.496 4.340 0.000 0.000 0.268 16 R C -2.350 173.472 176.300 -0.797 0.000 1.044 16 R CA -1.344 53.620 56.100 -1.893 0.000 1.105 16 R CB -0.370 28.665 30.300 -2.109 0.000 0.989 16 R HN 0.122 nan 8.270 nan 0.000 0.447 17 P HA -0.067 nan 4.420 nan 0.000 0.266 17 P C -0.854 176.360 177.300 -0.144 0.000 1.195 17 P CA -0.028 62.919 63.100 -0.255 0.000 0.768 17 P CB 0.512 32.133 31.700 -0.131 0.000 0.838 18 E N 2.439 122.586 120.200 -0.088 0.000 2.652 18 E HA 0.122 4.472 4.350 0.000 0.000 0.255 18 E C 1.248 177.842 176.600 -0.010 0.000 0.952 18 E CA 1.342 57.714 56.400 -0.048 0.000 0.947 18 E CB -0.943 28.737 29.700 -0.034 0.000 0.912 18 E HN 0.737 nan 8.360 nan 0.000 0.489 19 G N 3.391 112.187 108.800 -0.007 0.000 2.168 19 G HA2 -0.368 3.592 3.960 0.000 0.000 0.263 19 G HA3 -0.368 3.592 3.960 0.000 0.000 0.263 19 G C -0.124 174.790 174.900 0.023 0.000 0.977 19 G CA 0.406 45.509 45.100 0.004 0.000 0.659 19 G HN 0.663 nan 8.290 nan 0.000 0.533 20 Y N 2.076 122.321 120.300 -0.092 0.000 2.465 20 Y HA 0.374 4.924 4.550 0.000 0.000 0.331 20 Y C 1.965 177.846 175.900 -0.032 0.000 1.102 20 Y CA 1.230 59.286 58.100 -0.073 0.000 1.358 20 Y CB 1.022 39.398 38.460 -0.140 0.000 1.213 20 Y HN 0.237 nan 8.280 nan 0.000 0.525 21 T N 1.067 115.430 114.554 -0.319 0.000 3.040 21 T HA 0.267 4.617 4.350 0.000 0.000 0.252 21 T C 1.038 175.708 174.700 -0.051 0.000 1.064 21 T CA 0.283 62.305 62.100 -0.129 0.000 1.110 21 T CB -0.359 68.425 68.868 -0.139 0.000 0.921 21 T HN 0.737 nan 8.240 nan 0.000 0.480 22 G N 2.744 111.399 108.800 -0.242 0.000 2.636 22 G HA2 0.408 4.369 3.960 0.000 0.000 0.246 22 G HA3 0.408 4.369 3.960 0.000 0.000 0.246 22 G C -1.089 174.025 174.900 0.357 0.000 1.216 22 G CA -0.985 44.160 45.100 0.075 0.000 0.854 22 G HN 0.152 nan 8.290 nan 0.000 0.572 23 P HA 0.031 nan 4.420 nan 0.000 0.222 23 P C 0.214 177.613 177.300 0.165 0.000 1.153 23 P CA 0.532 63.706 63.100 0.124 0.000 0.798 23 P CB 0.486 32.038 31.700 -0.246 0.000 0.796 24 V N 0.445 120.428 119.914 0.115 0.000 2.760 24 V HA 0.462 4.582 4.120 0.000 0.000 0.309 24 V C -1.319 174.811 176.094 0.060 0.000 1.077 24 V CA -0.652 61.581 62.300 -0.112 0.000 0.910 24 V CB 2.248 33.962 31.823 -0.183 0.000 1.008 24 V HN 0.147 nan 8.190 nan 0.000 0.424 25 W N 3.126 124.341 121.300 -0.142 0.000 2.950 25 W HA 0.835 5.495 4.660 0.000 0.000 0.340 25 W C -0.584 175.843 176.519 -0.154 0.000 1.139 25 W CA -1.219 55.928 57.345 -0.330 0.000 1.188 25 W CB 0.912 29.880 29.460 -0.820 0.000 1.426 25 W HN 0.341 nan 8.180 nan 0.000 0.531 26 R N 1.677 122.235 120.500 0.097 0.000 2.539 26 R HA 0.143 4.483 4.340 0.000 0.000 0.275 26 R C -0.566 175.878 176.300 0.241 0.000 1.077 26 R CA -0.887 55.291 56.100 0.131 0.000 1.097 26 R CB 0.467 30.895 30.300 0.215 0.000 1.018 26 R HN 0.560 nan 8.270 nan 0.000 0.483 27 Y N 2.148 122.452 120.300 0.006 0.000 2.721 27 Y HA -0.135 4.415 4.550 0.000 0.000 0.329 27 Y C 1.343 177.300 175.900 0.094 0.000 1.211 27 Y CA -0.079 58.111 58.100 0.149 0.000 1.512 27 Y CB 0.574 39.051 38.460 0.029 0.000 1.249 27 Y HN 0.762 nan 8.280 nan 0.000 0.549 28 S N 3.637 119.252 115.700 -0.141 0.000 2.442 28 S HA -0.117 4.353 4.470 0.000 0.000 0.236 28 S C 0.976 175.314 174.600 -0.437 0.000 1.007 28 S CA 1.180 59.248 58.200 -0.220 0.000 0.965 28 S CB -0.208 62.907 63.200 -0.140 0.000 0.773 28 S HN 0.752 nan 8.310 nan 0.000 0.504 29 K N 1.176 120.980 120.400 -0.994 0.000 2.437 29 K HA 0.269 4.589 4.320 0.000 0.000 0.205 29 K C -0.482 175.794 176.600 -0.541 0.000 1.026 29 K CA -0.409 55.434 56.287 -0.739 0.000 1.153 29 K CB 0.024 32.090 32.500 -0.724 0.000 0.863 29 K HN 0.257 nan 8.250 nan 0.000 0.502 30 N N 3.131 121.543 118.700 -0.479 0.000 2.416 30 N HA 0.052 4.792 4.740 0.000 0.000 0.246 30 N C -2.281 172.753 175.510 -0.793 0.000 1.260 30 N CA -0.890 51.836 53.050 -0.540 0.000 0.897 30 N CB 0.248 38.339 38.487 -0.661 0.000 1.110 30 N HN 0.084 nan 8.380 nan 0.000 0.439 31 P HA 0.210 nan 4.420 nan 0.000 0.278 31 P C 0.819 177.975 177.300 -0.240 0.000 1.258 31 P CA -0.375 62.358 63.100 -0.612 0.000 0.811 31 P CB 0.810 32.153 31.700 -0.595 0.000 1.063 32 I N -1.399 119.120 120.570 -0.086 0.000 2.852 32 I HA 0.357 4.528 4.170 0.000 0.000 0.264 32 I C 0.854 177.005 176.117 0.056 0.000 1.179 32 I CA 0.634 61.968 61.300 0.057 0.000 1.480 32 I CB 0.206 38.313 38.000 0.179 0.000 1.111 32 I HN 0.138 nan 8.210 nan 0.000 0.441 33 I N -0.453 120.131 120.570 0.025 0.000 3.021 33 I HA 0.599 4.769 4.170 0.000 0.000 0.305 33 I C -0.128 176.022 176.117 0.055 0.000 1.434 33 I CA -0.271 61.038 61.300 0.015 0.000 0.969 33 I CB 2.040 40.018 38.000 -0.037 0.000 1.328 33 I HN 0.185 nan 8.210 nan 0.000 0.486 34 G N 3.959 112.788 108.800 0.048 0.000 3.178 34 G HA2 0.220 4.180 3.960 0.000 0.000 0.134 34 G HA3 0.220 4.180 3.960 0.000 0.000 0.134 34 G C -0.824 174.063 174.900 -0.021 0.000 1.143 34 G CA -0.665 44.481 45.100 0.077 0.000 1.487 34 G HN 0.486 nan 8.290 nan 0.000 0.711 35 R N 1.636 122.129 120.500 -0.012 0.000 2.490 35 R HA 0.286 4.626 4.340 0.000 0.000 0.280 35 R C -0.185 176.081 176.300 -0.058 0.000 1.077 35 R CA -0.071 55.994 56.100 -0.058 0.000 1.065 35 R CB 0.176 30.453 30.300 -0.037 0.000 1.003 35 R HN 0.520 nan 8.270 nan 0.000 0.470 36 N N 2.022 120.672 118.700 -0.083 0.000 2.705 36 N HA -0.133 4.608 4.740 0.000 0.000 0.255 36 N C -1.782 173.668 175.510 -0.101 0.000 1.008 36 N CA 0.493 53.488 53.050 -0.092 0.000 0.742 36 N CB -0.632 37.812 38.487 -0.070 0.000 0.906 36 N HN 0.594 nan 8.380 nan 0.000 0.541 37 P HA -0.048 nan 4.420 nan 0.000 0.222 37 P C 0.668 177.873 177.300 -0.159 0.000 1.153 37 P CA 1.098 64.112 63.100 -0.143 0.000 0.798 37 P CB 0.431 32.019 31.700 -0.186 0.000 0.796 38 V N -6.787 113.015 119.914 -0.186 0.000 3.147 38 V HA 0.454 4.574 4.120 0.000 0.000 0.306 38 V C -2.189 173.799 176.094 -0.176 0.000 1.209 38 V CA -2.220 59.975 62.300 -0.174 0.000 1.023 38 V CB 1.145 32.845 31.823 -0.205 0.000 1.059 38 V HN -0.396 nan 8.190 nan 0.000 0.435 39 P HA -0.115 nan 4.420 nan 0.000 0.216 39 P C 1.122 178.314 177.300 -0.180 0.000 1.154 39 P CA 1.905 64.925 63.100 -0.133 0.000 0.865 39 P CB 0.090 31.730 31.700 -0.100 0.000 0.789 40 K N -1.180 119.060 120.400 -0.267 0.000 2.444 40 K HA 0.164 4.484 4.320 0.000 0.000 0.193 40 K C 1.129 177.424 176.600 -0.509 0.000 1.024 40 K CA 0.001 56.053 56.287 -0.391 0.000 1.077 40 K CB -0.024 32.158 32.500 -0.529 0.000 0.833 40 K HN 0.114 nan 8.250 nan 0.000 0.517 41 G N -0.040 108.520 108.800 -0.400 0.000 2.332 41 G HA2 0.390 4.351 3.960 0.000 0.000 0.310 41 G HA3 0.390 4.351 3.960 0.000 0.000 0.310 41 G C 0.529 175.318 174.900 -0.184 0.000 1.123 41 G CA -0.401 44.504 45.100 -0.325 0.000 0.873 41 G HN 0.115 nan 8.290 nan 0.000 0.460 42 A N 3.140 125.885 122.820 -0.125 0.000 1.887 42 A HA 0.425 4.746 4.320 0.000 0.000 0.212 42 A C 1.295 178.806 177.584 -0.122 0.000 1.198 42 A CA 0.632 52.599 52.037 -0.117 0.000 0.628 42 A CB 0.222 19.144 19.000 -0.129 0.000 0.847 42 A HN 0.586 nan 8.150 nan 0.000 0.449 43 R N -2.109 118.335 120.500 -0.093 0.000 2.566 43 R HA 0.526 4.867 4.340 0.000 0.000 0.271 43 R C -1.847 174.504 176.300 0.084 0.000 1.071 43 R CA -0.301 55.769 56.100 -0.051 0.000 0.915 43 R CB 2.601 32.813 30.300 -0.147 0.000 1.228 43 R HN 0.142 nan 8.270 nan 0.000 0.449 44 V N 4.897 124.857 119.914 0.077 0.000 2.495 44 V HA 0.656 4.776 4.120 0.000 0.000 0.298 44 V C -1.057 175.163 176.094 0.210 0.000 1.031 44 V CA -0.177 62.157 62.300 0.057 0.000 0.871 44 V CB 1.278 33.046 31.823 -0.091 0.000 0.988 44 V HN 0.836 nan 8.190 nan 0.000 0.432 45 F N 2.917 122.849 119.950 -0.030 0.000 3.145 45 F HA 0.512 5.039 4.527 0.000 0.000 0.358 45 F C -0.164 175.643 175.800 0.012 0.000 1.216 45 F CA -0.928 57.063 58.000 -0.016 0.000 0.984 45 F CB -0.815 38.150 39.000 -0.059 0.000 1.479 45 F HN 0.406 nan 8.300 nan 0.000 0.506 46 N N 1.130 119.623 118.700 -0.345 0.000 2.319 46 N HA 0.659 5.399 4.740 0.000 0.000 0.305 46 N C -1.053 174.360 175.510 -0.162 0.000 1.103 46 N CA -0.622 52.328 53.050 -0.167 0.000 0.815 46 N CB 1.912 40.281 38.487 -0.196 0.000 1.288 46 N HN 0.213 nan 8.380 nan 0.000 0.493 47 S N -0.222 115.337 115.700 -0.233 0.000 2.609 47 S HA 0.577 5.047 4.470 0.000 0.000 0.250 47 S C -1.082 173.171 174.600 -0.578 0.000 1.112 47 S CA -0.946 56.853 58.200 -0.667 0.000 1.102 47 S CB 0.843 63.719 63.200 -0.539 0.000 1.124 47 S HN 0.641 nan 8.310 nan 0.000 0.460 48 A N 3.601 126.087 122.820 -0.557 0.000 2.391 48 A HA 0.680 5.000 4.320 0.000 0.000 0.316 48 A C -0.170 177.181 177.584 -0.387 0.000 1.381 48 A CA -0.563 51.300 52.037 -0.289 0.000 0.998 48 A CB 0.038 18.993 19.000 -0.075 0.000 1.147 48 A HN 0.930 nan 8.150 nan 0.000 0.545 49 V N 3.758 123.444 119.914 -0.380 0.000 2.483 49 V HA 0.627 4.747 4.120 0.000 0.000 0.295 49 V C 0.130 176.265 176.094 0.068 0.000 1.035 49 V CA -0.323 61.798 62.300 -0.298 0.000 0.896 49 V CB 1.448 32.861 31.823 -0.683 0.000 0.986 49 V HN 0.928 nan 8.190 nan 0.000 0.447 50 V N 2.710 122.738 119.914 0.190 0.000 3.078 50 V HA 0.747 4.868 4.120 0.000 0.000 0.311 50 V C -2.990 173.319 176.094 0.357 0.000 1.138 50 V CA -2.878 59.622 62.300 0.333 0.000 1.007 50 V CB 2.140 34.200 31.823 0.394 0.000 1.045 50 V HN 0.653 nan 8.190 nan 0.000 0.432 51 P HA 0.400 nan 4.420 nan 0.000 0.275 51 P C -1.652 175.739 177.300 0.151 0.000 1.227 51 P CA 0.280 63.434 63.100 0.090 0.000 0.781 51 P CB 0.099 31.853 31.700 0.090 0.000 0.906 52 Y N 2.307 122.512 120.300 -0.159 0.000 2.399 52 Y HA 0.313 4.863 4.550 0.000 0.000 0.327 52 Y C 0.061 175.902 175.900 -0.097 0.000 1.111 52 Y CA -0.657 57.399 58.100 -0.074 0.000 1.047 52 Y CB 1.210 39.566 38.460 -0.174 0.000 1.259 52 Y HN 0.355 nan 8.280 nan 0.000 0.434 53 N N 4.166 122.556 118.700 -0.517 0.000 2.727 53 N HA -0.194 4.546 4.740 0.000 0.000 0.249 53 N C 0.852 176.220 175.510 -0.236 0.000 1.048 53 N CA 1.939 54.743 53.050 -0.411 0.000 0.714 53 N CB -1.063 37.154 38.487 -0.449 0.000 0.959 53 N HN 1.598 nan 8.380 nan 0.000 0.544 54 G N -1.478 107.189 108.800 -0.222 0.000 2.184 54 G HA2 -0.325 3.635 3.960 0.000 0.000 0.264 54 G HA3 -0.325 3.635 3.960 0.000 0.000 0.264 54 G C 0.216 174.935 174.900 -0.301 0.000 0.975 54 G CA 1.171 46.146 45.100 -0.208 0.000 0.642 54 G HN 0.619 nan 8.290 nan 0.000 0.536 55 E N -1.897 118.070 120.200 -0.389 0.000 2.475 55 E HA 0.792 5.142 4.350 0.000 0.000 0.221 55 E C -1.078 175.016 176.600 -0.843 0.000 0.793 55 E CA -1.035 55.074 56.400 -0.484 0.000 0.922 55 E CB 1.017 30.612 29.700 -0.174 0.000 1.778 55 E HN 0.086 nan 8.360 nan 0.000 0.392 56 F N 0.783 120.707 119.950 -0.043 0.000 2.565 56 F HA 0.480 5.007 4.527 0.000 0.000 0.313 56 F C -0.354 175.441 175.800 -0.007 0.000 1.091 56 F CA -0.904 57.098 58.000 0.003 0.000 0.915 56 F CB 1.849 40.843 39.000 -0.010 0.000 1.208 56 F HN 0.170 nan 8.300 nan 0.000 0.453 57 V N -0.490 119.541 119.914 0.195 0.000 3.102 57 V HA 1.105 5.226 4.120 0.000 0.000 0.312 57 V C -0.599 175.504 176.094 0.016 0.000 1.135 57 V CA -0.773 61.535 62.300 0.013 0.000 1.022 57 V CB 1.589 33.181 31.823 -0.384 0.000 1.056 57 V HN 1.043 nan 8.190 nan 0.000 0.436 58 G N 0.117 108.796 108.800 -0.200 0.000 2.704 58 G HA2 0.620 4.580 3.960 0.000 0.000 0.293 58 G HA3 0.620 4.580 3.960 0.000 0.000 0.293 58 G C -1.779 172.879 174.900 -0.403 0.000 1.421 58 G CA -0.662 44.125 45.100 -0.521 0.000 0.870 58 G HN 1.109 nan 8.290 nan 0.000 0.492 59 V N 0.992 120.669 119.914 -0.395 0.000 2.347 59 V HA 0.540 4.661 4.120 0.000 0.000 0.280 59 V C -0.946 174.892 176.094 -0.426 0.000 1.021 59 V CA -0.462 61.749 62.300 -0.148 0.000 0.847 59 V CB 0.608 32.489 31.823 0.096 0.000 0.990 59 V HN 0.507 nan 8.190 nan 0.000 0.444 60 F N 3.494 123.394 119.950 -0.084 0.000 2.469 60 F HA 0.556 5.083 4.527 0.000 0.000 0.332 60 F C 0.557 176.309 175.800 -0.079 0.000 1.103 60 F CA -0.689 57.222 58.000 -0.149 0.000 0.979 60 F CB 1.478 40.348 39.000 -0.216 0.000 1.137 60 F HN 0.325 nan 8.300 nan 0.000 0.463 61 R N 4.829 125.318 120.500 -0.018 0.000 2.248 61 R HA 0.490 4.830 4.340 0.000 0.000 0.328 61 R C -1.285 174.924 176.300 -0.152 0.000 1.067 61 R CA -0.017 56.016 56.100 -0.110 0.000 0.924 61 R CB 0.095 30.187 30.300 -0.347 0.000 1.013 61 R HN 0.732 nan 8.270 nan 0.000 0.454 62 I N 4.281 124.861 120.570 0.017 0.000 2.410 62 I HA 0.169 4.340 4.170 0.000 0.000 0.286 62 I C -0.685 175.544 176.117 0.186 0.000 1.009 62 I CA -1.038 60.270 61.300 0.014 0.000 1.111 62 I CB 1.960 39.856 38.000 -0.173 0.000 1.262 62 I HN 0.481 nan 8.210 nan 0.000 0.443 63 D N 5.520 126.003 120.400 0.138 0.000 2.390 63 D HA 0.198 4.838 4.640 0.000 0.000 0.249 63 D C 0.320 176.759 176.300 0.232 0.000 1.144 63 D CA 0.330 54.425 54.000 0.157 0.000 0.880 63 D CB 0.682 41.480 40.800 -0.004 0.000 1.182 63 D HN 0.404 nan 8.370 nan 0.000 0.451 64 H N 0.953 120.088 119.070 0.108 0.000 2.408 64 H HA 0.146 4.702 4.556 0.000 0.000 0.345 64 H C 0.696 176.009 175.328 -0.025 0.000 1.547 64 H CA -0.544 55.507 56.048 0.006 0.000 1.447 64 H CB 1.043 30.787 29.762 -0.029 0.000 1.686 64 H HN 0.173 nan 8.280 nan 0.000 0.625 65 K N 0.787 121.223 120.400 0.060 0.000 2.569 65 K HA -0.063 4.257 4.320 0.000 0.000 0.193 65 K C 0.482 177.106 176.600 0.040 0.000 1.026 65 K CA 0.253 56.544 56.287 0.007 0.000 1.093 65 K CB 0.051 32.530 32.500 -0.034 0.000 0.849 65 K HN 0.437 nan 8.250 nan 0.000 0.509 66 N N -0.949 117.807 118.700 0.093 0.000 2.204 66 N HA 0.005 4.745 4.740 0.000 0.000 0.219 66 N C -0.289 175.263 175.510 0.070 0.000 1.151 66 N CA -0.007 53.093 53.050 0.082 0.000 0.867 66 N CB 0.490 39.039 38.487 0.103 0.000 1.043 66 N HN -0.140 nan 8.380 nan 0.000 0.516 67 T N -0.821 113.761 114.554 0.047 0.000 7.578 67 T HA -0.239 4.111 4.350 0.000 0.000 0.299 67 T C 0.176 174.876 174.700 0.000 0.000 2.097 67 T CA 0.789 62.878 62.100 -0.019 0.000 3.248 67 T CB -1.299 67.562 68.868 -0.012 0.000 2.014 67 T HN 0.490 nan 8.240 nan 0.000 1.198 68 R N 2.098 122.645 120.500 0.077 0.000 2.490 68 R HA 0.352 4.692 4.340 0.000 0.000 0.280 68 R C -2.455 173.852 176.300 0.012 0.000 1.077 68 R CA -1.567 54.536 56.100 0.005 0.000 1.065 68 R CB 0.441 30.768 30.300 0.045 0.000 1.003 68 R HN 0.217 nan 8.270 nan 0.000 0.470 69 P HA 0.259 nan 4.420 nan 0.000 0.288 69 P C -1.089 176.013 177.300 -0.330 0.000 1.267 69 P CA -0.137 62.903 63.100 -0.101 0.000 0.815 69 P CB 0.753 32.384 31.700 -0.115 0.000 0.989 70 F N 0.542 120.472 119.950 -0.035 0.000 2.599 70 F HA 0.438 4.965 4.527 0.000 0.000 0.311 70 F C 0.080 175.955 175.800 0.125 0.000 1.076 70 F CA -0.957 57.036 58.000 -0.010 0.000 0.937 70 F CB 1.566 40.496 39.000 -0.116 0.000 1.282 70 F HN 0.001 nan 8.300 nan 0.000 0.460 71 L N 3.229 124.579 121.223 0.212 0.000 2.275 71 L HA 0.459 4.799 4.340 0.000 0.000 0.288 71 L C -0.480 176.469 176.870 0.131 0.000 1.046 71 L CA -0.446 54.491 54.840 0.162 0.000 0.805 71 L CB 0.779 42.857 42.059 0.031 0.000 1.193 71 L HN 0.566 nan 8.230 nan 0.000 0.426 72 H N 2.583 121.715 119.070 0.104 0.000 2.572 72 H HA 0.285 4.841 4.556 0.000 0.000 0.359 72 H C -1.044 174.394 175.328 0.184 0.000 1.134 72 H CA -0.663 55.449 56.048 0.107 0.000 1.187 72 H CB 2.875 32.693 29.762 0.093 0.000 1.597 72 H HN 0.378 nan 8.280 nan 0.000 0.524 73 F N 1.532 121.533 119.950 0.086 0.000 2.399 73 F HA 0.452 4.979 4.527 0.000 0.000 0.342 73 F C 0.279 176.230 175.800 0.252 0.000 1.106 73 F CA 0.011 58.098 58.000 0.146 0.000 1.196 73 F CB 0.989 40.035 39.000 0.078 0.000 1.163 73 F HN 0.560 nan 8.300 nan 0.000 0.547 74 G N 5.064 113.549 108.800 -0.525 0.000 2.660 74 G HA2 0.668 4.628 3.960 0.000 0.000 0.294 74 G HA3 0.668 4.628 3.960 0.000 0.000 0.294 74 G C -1.745 172.991 174.900 -0.275 0.000 1.369 74 G CA -1.095 43.880 45.100 -0.209 0.000 0.912 74 G HN 0.702 nan 8.290 nan 0.000 0.479 75 R N -0.333 120.199 120.500 0.054 0.000 2.744 75 R HA 0.780 5.121 4.340 0.000 0.000 0.279 75 R C -1.087 175.086 176.300 -0.210 0.000 0.977 75 R CA -0.784 55.302 56.100 -0.023 0.000 0.906 75 R CB 2.436 32.726 30.300 -0.017 0.000 1.197 75 R HN 0.566 nan 8.270 nan 0.000 0.463 76 S N 0.381 115.781 115.700 -0.501 0.000 2.543 76 S HA 0.240 4.710 4.470 0.000 0.000 0.271 76 S C 0.023 174.455 174.600 -0.280 0.000 1.148 76 S CA -0.777 56.996 58.200 -0.710 0.000 0.914 76 S CB 1.499 63.607 63.200 -1.821 0.000 1.096 76 S HN 0.670 nan 8.310 nan 0.000 0.471 77 K N 1.452 121.747 120.400 -0.176 0.000 2.155 77 K HA -0.015 4.306 4.320 0.000 0.000 0.203 77 K C 0.468 177.133 176.600 0.108 0.000 1.052 77 K CA 1.575 57.842 56.287 -0.034 0.000 0.948 77 K CB -0.030 32.446 32.500 -0.041 0.000 0.728 77 K HN 0.752 nan 8.250 nan 0.000 0.448 78 D N -2.041 118.360 120.400 0.002 0.000 2.500 78 D HA 0.088 4.728 4.640 0.000 0.000 0.217 78 D C 1.040 177.201 176.300 -0.232 0.000 1.159 78 D CA 0.551 54.562 54.000 0.020 0.000 0.828 78 D CB 0.617 41.398 40.800 -0.032 0.000 1.039 78 D HN 0.181 nan 8.370 nan 0.000 0.512 79 G N 0.666 109.211 108.800 -0.425 0.000 2.176 79 G HA2 -0.304 3.656 3.960 0.000 0.000 0.253 79 G HA3 -0.304 3.656 3.960 0.000 0.000 0.253 79 G C 0.862 175.776 174.900 0.023 0.000 0.979 79 G CA 0.554 45.391 45.100 -0.439 0.000 0.641 79 G HN 0.431 nan 8.290 nan 0.000 0.530 80 I N -0.176 120.305 120.570 -0.148 0.000 3.565 80 I HA 0.200 4.371 4.170 0.000 0.000 0.287 80 I C 0.536 176.693 176.117 0.066 0.000 1.193 80 I CA -0.034 61.302 61.300 0.060 0.000 1.402 80 I CB 0.121 38.113 38.000 -0.014 0.000 1.284 80 I HN 0.008 nan 8.210 nan 0.000 0.454 81 N N 1.063 119.665 118.700 -0.164 0.000 2.437 81 N HA 0.187 4.927 4.740 0.000 0.000 0.259 81 N C -1.668 173.657 175.510 -0.308 0.000 0.983 81 N CA -0.119 52.862 53.050 -0.114 0.000 0.937 81 N CB 1.059 39.497 38.487 -0.081 0.000 1.122 81 N HN 0.059 nan 8.380 nan 0.000 0.499 82 W N 0.804 122.071 121.300 -0.056 0.000 2.529 82 W HA 0.291 4.952 4.660 0.000 0.000 0.321 82 W C 0.174 176.607 176.519 -0.143 0.000 1.047 82 W CA -0.627 56.650 57.345 -0.114 0.000 1.216 82 W CB 1.322 30.645 29.460 -0.227 0.000 1.357 82 W HN 0.293 nan 8.180 nan 0.000 0.489 83 E N 3.223 123.466 120.200 0.071 0.000 2.081 83 E HA 0.394 4.744 4.350 0.000 0.000 0.276 83 E C -0.613 175.995 176.600 0.015 0.000 0.950 83 E CA -0.226 56.188 56.400 0.023 0.000 0.776 83 E CB 0.770 30.475 29.700 0.009 0.000 1.094 83 E HN 0.255 nan 8.360 nan 0.000 0.402 84 I N 3.050 123.585 120.570 -0.059 0.000 2.377 84 I HA 0.173 4.343 4.170 0.000 0.000 0.293 84 I C 0.401 176.519 176.117 0.002 0.000 0.987 84 I CA -1.005 60.232 61.300 -0.104 0.000 1.185 84 I CB 1.327 39.136 38.000 -0.318 0.000 1.341 84 I HN 0.297 nan 8.210 nan 0.000 0.455 85 E N 7.584 127.843 120.200 0.098 0.000 2.452 85 E HA -0.018 4.332 4.350 0.000 0.000 0.261 85 E C -1.556 175.154 176.600 0.184 0.000 0.987 85 E CA -1.154 55.331 56.400 0.142 0.000 0.926 85 E CB 0.487 30.295 29.700 0.180 0.000 0.934 85 E HN 0.376 nan 8.360 nan 0.000 0.452 86 P HA -0.068 nan 4.420 nan 0.000 0.223 86 P C 0.083 177.475 177.300 0.154 0.000 1.151 86 P CA 1.192 64.339 63.100 0.078 0.000 0.787 86 P CB 0.672 32.376 31.700 0.007 0.000 0.788 87 E N 0.424 120.665 120.200 0.068 0.000 2.249 87 E HA 0.193 4.543 4.350 0.000 0.000 0.263 87 E C 0.227 176.567 176.600 -0.434 0.000 0.950 87 E CA -0.824 55.520 56.400 -0.093 0.000 0.827 87 E CB 1.466 31.123 29.700 -0.073 0.000 1.220 87 E HN 0.296 nan 8.360 nan 0.000 0.411 88 E N 0.723 120.605 120.200 -0.531 0.000 2.392 88 E HA 0.225 4.576 4.350 0.000 0.000 0.259 88 E C -0.114 176.276 176.600 -0.350 0.000 1.108 88 E CA -0.442 55.615 56.400 -0.571 0.000 0.916 88 E CB 0.523 30.128 29.700 -0.158 0.000 0.989 88 E HN 0.318 nan 8.360 nan 0.000 0.432 89 I N 2.012 122.348 120.570 -0.389 0.000 2.710 89 I HA -0.085 4.085 4.170 0.000 0.000 0.286 89 I C 0.536 176.342 176.117 -0.517 0.000 1.181 89 I CA 0.260 61.191 61.300 -0.615 0.000 1.430 89 I CB 0.447 37.836 38.000 -1.019 0.000 1.367 89 I HN 0.400 nan 8.210 nan 0.000 0.577 90 Q N 5.415 124.920 119.800 -0.492 0.000 2.271 90 Q HA 0.314 4.654 4.340 0.000 0.000 0.258 90 Q C -1.400 174.405 176.000 -0.326 0.000 0.936 90 Q CA -0.361 55.288 55.803 -0.256 0.000 0.909 90 Q CB 1.743 30.412 28.738 -0.115 0.000 1.253 90 Q HN 0.446 nan 8.270 nan 0.000 0.440 91 W N 1.906 123.177 121.300 -0.049 0.000 2.606 91 W HA 0.567 5.228 4.660 0.000 0.000 0.332 91 W C -0.044 176.521 176.519 0.076 0.000 1.052 91 W CA -0.731 56.621 57.345 0.013 0.000 1.223 91 W CB 1.382 30.808 29.460 -0.058 0.000 1.383 91 W HN 0.312 nan 8.180 nan 0.000 0.524 92 V N -0.532 119.599 119.914 0.362 0.000 2.919 92 V HA 0.660 4.780 4.120 0.000 0.000 0.316 92 V C -0.260 176.044 176.094 0.350 0.000 1.077 92 V CA -1.023 61.449 62.300 0.287 0.000 0.977 92 V CB 1.443 33.364 31.823 0.164 0.000 1.039 92 V HN 0.609 nan 8.190 nan 0.000 0.441 93 D N 1.236 121.809 120.400 0.287 0.000 2.451 93 D HA 0.239 4.879 4.640 0.000 0.000 0.259 93 D C 1.276 177.649 176.300 0.122 0.000 1.201 93 D CA 0.151 54.282 54.000 0.219 0.000 1.028 93 D CB 1.030 41.830 40.800 0.000 0.000 1.095 93 D HN 0.777 nan 8.370 nan 0.000 0.539 94 V N -2.094 117.865 119.914 0.076 0.000 2.828 94 V HA -0.154 3.966 4.120 0.000 0.000 0.260 94 V C 0.965 177.074 176.094 0.024 0.000 1.101 94 V CA 1.338 63.667 62.300 0.048 0.000 1.123 94 V CB -0.993 30.849 31.823 0.031 0.000 0.704 94 V HN 0.448 nan 8.190 nan 0.000 0.493 95 N N 0.949 119.657 118.700 0.012 0.000 2.336 95 N HA 0.212 4.952 4.740 0.000 0.000 0.189 95 N C 1.626 177.146 175.510 0.017 0.000 1.113 95 N CA 1.008 54.061 53.050 0.004 0.000 0.858 95 N CB 0.889 39.366 38.487 -0.016 0.000 0.970 95 N HN 0.779 nan 8.380 nan 0.000 0.471 96 G N 0.654 109.477 108.800 0.038 0.000 2.157 96 G HA2 -0.228 3.732 3.960 0.000 0.000 0.248 96 G HA3 -0.228 3.732 3.960 0.000 0.000 0.248 96 G C -0.192 174.741 174.900 0.054 0.000 0.979 96 G CA -0.144 44.984 45.100 0.046 0.000 0.650 96 G HN 0.214 nan 8.290 nan 0.000 0.529 97 E N 1.004 121.236 120.200 0.054 0.000 2.343 97 E HA 0.393 4.743 4.350 0.000 0.000 0.269 97 E C -2.288 174.381 176.600 0.115 0.000 1.047 97 E CA -2.128 54.307 56.400 0.058 0.000 0.874 97 E CB 0.680 30.394 29.700 0.023 0.000 1.033 97 E HN 0.127 nan 8.360 nan 0.000 0.409 98 P HA -0.043 nan 4.420 nan 0.000 0.264 98 P C -0.418 177.046 177.300 0.273 0.000 1.183 98 P CA 0.417 63.618 63.100 0.168 0.000 0.763 98 P CB 0.120 31.891 31.700 0.117 0.000 0.807 99 F N 2.759 122.769 119.950 0.100 0.000 2.664 99 F HA 0.288 4.815 4.527 0.000 0.000 0.353 99 F C -0.490 175.360 175.800 0.083 0.000 1.498 99 F CA -0.906 57.139 58.000 0.075 0.000 1.109 99 F CB 0.120 39.162 39.000 0.071 0.000 1.728 99 F HN 0.117 nan 8.300 nan 0.000 0.580 100 Q N 3.599 123.448 119.800 0.082 0.000 2.288 100 Q HA 0.444 4.784 4.340 0.000 0.000 0.258 100 Q C -2.382 173.508 176.000 -0.183 0.000 0.957 100 Q CA -1.597 54.203 55.803 -0.005 0.000 0.919 100 Q CB 0.976 29.754 28.738 0.067 0.000 1.185 100 Q HN 0.227 nan 8.270 nan 0.000 0.408 101 P HA 0.005 nan 4.420 nan 0.000 0.268 101 P C -0.015 177.142 177.300 -0.239 0.000 1.205 101 P CA 0.054 62.952 63.100 -0.336 0.000 0.771 101 P CB 0.980 32.457 31.700 -0.372 0.000 0.858 102 S N 1.928 117.468 115.700 -0.265 0.000 2.383 102 S HA -0.090 4.380 4.470 0.000 0.000 0.227 102 S C 0.535 175.025 174.600 -0.182 0.000 1.026 102 S CA 0.887 58.969 58.200 -0.197 0.000 0.981 102 S CB -0.899 62.184 63.200 -0.195 0.000 0.818 102 S HN 0.605 nan 8.310 nan 0.000 0.472 103 Y N -1.053 119.128 120.300 -0.199 0.000 2.625 103 Y HA 0.850 5.400 4.550 0.000 0.000 0.338 103 Y C -0.863 174.932 175.900 -0.175 0.000 1.123 103 Y CA -2.031 55.905 58.100 -0.273 0.000 1.046 103 Y CB 0.940 39.291 38.460 -0.181 0.000 1.299 103 Y HN 0.256 nan 8.280 nan 0.000 0.464 104 A N 1.885 124.810 122.820 0.175 0.000 2.540 104 A HA 0.787 5.107 4.320 0.000 0.000 0.297 104 A C -2.028 175.688 177.584 0.219 0.000 1.056 104 A CA -0.528 51.584 52.037 0.124 0.000 0.700 104 A CB 0.951 19.812 19.000 -0.232 0.000 1.280 104 A HN 1.566 nan 8.150 nan 0.000 0.398 105 Y N -1.063 119.304 120.300 0.111 0.000 2.853 105 Y HA 0.721 5.271 4.550 0.000 0.000 0.326 105 Y C -0.016 175.926 175.900 0.071 0.000 1.384 105 Y CA -0.378 57.729 58.100 0.012 0.000 1.077 105 Y CB 0.551 38.969 38.460 -0.069 0.000 1.395 105 Y HN 0.759 nan 8.280 nan 0.000 0.451 106 D N 0.371 120.884 120.400 0.189 0.000 2.746 106 D HA -0.102 4.538 4.640 0.000 0.000 0.236 106 D C -2.711 173.679 176.300 0.150 0.000 1.129 106 D CA 0.507 54.600 54.000 0.155 0.000 0.691 106 D CB -0.634 40.219 40.800 0.088 0.000 1.077 106 D HN 0.515 nan 8.370 nan 0.000 0.432 107 P HA 0.233 nan 4.420 nan 0.000 0.271 107 P C -0.265 177.125 177.300 0.150 0.000 1.218 107 P CA 0.000 63.198 63.100 0.163 0.000 0.780 107 P CB 0.727 32.483 31.700 0.093 0.000 0.901 108 R N 1.294 121.908 120.500 0.190 0.000 2.744 108 R HA 0.689 5.029 4.340 0.000 0.000 0.279 108 R C -1.109 175.342 176.300 0.251 0.000 0.977 108 R CA -1.081 55.134 56.100 0.191 0.000 0.906 108 R CB 1.939 32.349 30.300 0.184 0.000 1.197 108 R HN 0.250 nan 8.270 nan 0.000 0.463 109 V N 1.519 121.604 119.914 0.285 0.000 2.623 109 V HA 0.544 4.664 4.120 0.000 0.000 0.304 109 V C -0.881 175.459 176.094 0.411 0.000 1.054 109 V CA -0.842 61.672 62.300 0.358 0.000 0.882 109 V CB 2.338 34.380 31.823 0.365 0.000 1.002 109 V HN 0.504 nan 8.190 nan 0.000 0.424 110 V N 4.877 125.000 119.914 0.348 0.000 2.777 110 V HA 0.536 4.656 4.120 0.000 0.000 0.306 110 V C -0.602 175.594 176.094 0.171 0.000 1.112 110 V CA -0.701 61.677 62.300 0.130 0.000 0.917 110 V CB 2.071 33.796 31.823 -0.162 0.000 1.018 110 V HN 0.906 nan 8.190 nan 0.000 0.426 111 K N 5.827 126.267 120.400 0.067 0.000 2.234 111 K HA 0.629 4.949 4.320 0.000 0.000 0.282 111 K C -1.129 175.468 176.600 -0.005 0.000 1.039 111 K CA -0.402 55.832 56.287 -0.088 0.000 0.928 111 K CB 0.837 33.186 32.500 -0.251 0.000 1.039 111 K HN 0.680 nan 8.250 nan 0.000 0.470 112 I N 4.558 125.191 120.570 0.104 0.000 2.439 112 I HA 0.117 4.287 4.170 0.000 0.000 0.285 112 I C 0.207 176.419 176.117 0.158 0.000 1.021 112 I CA -0.417 60.997 61.300 0.190 0.000 1.091 112 I CB 1.680 39.879 38.000 0.332 0.000 1.242 112 I HN 0.932 nan 8.210 nan 0.000 0.439 113 E N 2.935 123.192 120.200 0.095 0.000 3.289 113 E HA -0.293 4.057 4.350 0.000 0.000 0.386 113 E C -0.030 176.566 176.600 -0.005 0.000 1.526 113 E CA 1.875 58.312 56.400 0.062 0.000 1.519 113 E CB -0.438 29.321 29.700 0.099 0.000 1.657 113 E HN 0.718 nan 8.360 nan 0.000 0.479 114 D N 0.328 120.723 120.400 -0.008 0.000 2.349 114 D HA 0.134 4.775 4.640 0.000 0.000 0.214 114 D C -0.411 175.802 176.300 -0.144 0.000 1.063 114 D CA 0.564 54.531 54.000 -0.056 0.000 0.847 114 D CB 0.448 41.242 40.800 -0.009 0.000 0.933 114 D HN 0.037 nan 8.370 nan 0.000 0.513 115 T N 0.189 114.627 114.554 -0.194 0.000 2.841 115 T HA 0.317 4.667 4.350 0.000 0.000 0.283 115 T C -0.543 173.879 174.700 -0.463 0.000 1.000 115 T CA -0.514 61.382 62.100 -0.340 0.000 0.977 115 T CB 1.273 69.898 68.868 -0.405 0.000 0.979 115 T HN -0.143 nan 8.240 nan 0.000 0.446 116 Y N 2.140 122.252 120.300 -0.314 0.000 2.383 116 Y HA 0.397 4.947 4.550 0.000 0.000 0.344 116 Y C -0.154 175.564 175.900 -0.304 0.000 0.986 116 Y CA -0.724 57.259 58.100 -0.194 0.000 1.175 116 Y CB 0.217 38.543 38.460 -0.224 0.000 1.152 116 Y HN 0.564 nan 8.280 nan 0.000 0.511 117 Y N 3.596 123.993 120.300 0.162 0.000 2.334 117 Y HA 0.542 5.092 4.550 0.000 0.000 0.328 117 Y C -0.146 175.893 175.900 0.231 0.000 1.130 117 Y CA -0.846 57.349 58.100 0.157 0.000 1.163 117 Y CB 0.983 39.497 38.460 0.090 0.000 1.207 117 Y HN 0.380 nan 8.280 nan 0.000 0.471 118 I N 3.067 123.894 120.570 0.428 0.000 2.410 118 I HA 0.327 4.497 4.170 0.000 0.000 0.286 118 I C -0.401 175.944 176.117 0.381 0.000 1.009 118 I CA -0.580 60.988 61.300 0.446 0.000 1.111 118 I CB 1.698 40.067 38.000 0.614 0.000 1.262 118 I HN 0.608 nan 8.210 nan 0.000 0.443 119 T N 2.939 117.651 114.554 0.263 0.000 2.929 119 T HA 0.856 5.206 4.350 0.000 0.000 0.284 119 T C -0.528 174.277 174.700 0.175 0.000 1.014 119 T CA -0.593 61.542 62.100 0.058 0.000 1.051 119 T CB 1.645 70.494 68.868 -0.031 0.000 1.028 119 T HN 0.395 nan 8.240 nan 0.000 0.485 120 F N -1.730 118.164 119.950 -0.093 0.000 2.741 120 F HA 0.680 5.208 4.527 0.000 0.000 0.313 120 F C -0.824 174.841 175.800 -0.225 0.000 1.153 120 F CA -2.007 55.912 58.000 -0.135 0.000 0.931 120 F CB 0.500 39.413 39.000 -0.145 0.000 1.335 120 F HN 0.823 nan 8.300 nan 0.000 0.460 121 C N 1.552 120.751 119.300 -0.169 0.000 2.369 121 C HA 0.818 5.278 4.460 0.000 0.000 0.358 121 C C 0.103 174.961 174.990 -0.219 0.000 1.274 121 C CA 0.497 59.284 59.018 -0.386 0.000 1.935 121 C CB -0.087 27.157 27.740 -0.827 0.000 2.431 121 C HN 1.022 nan 8.230 nan 0.000 0.545 122 T N 2.534 116.967 114.554 -0.201 0.000 2.812 122 T HA 0.375 4.725 4.350 0.000 0.000 0.294 122 T C -1.449 172.988 174.700 -0.438 0.000 1.159 122 T CA -0.365 61.565 62.100 -0.283 0.000 1.008 122 T CB 1.573 70.332 68.868 -0.183 0.000 1.289 122 T HN 0.790 nan 8.240 nan 0.000 0.514 123 D N 0.705 120.581 120.400 -0.874 0.000 2.256 123 D HA 0.443 5.083 4.640 0.000 0.000 0.250 123 D C -0.971 175.142 176.300 -0.312 0.000 1.093 123 D CA -0.101 53.567 54.000 -0.554 0.000 0.882 123 D CB 0.884 41.287 40.800 -0.660 0.000 1.185 123 D HN 0.382 nan 8.370 nan 0.000 0.437 124 D N 2.103 122.397 120.400 -0.177 0.000 2.714 124 D HA 0.139 4.780 4.640 0.000 0.000 0.264 124 D C -1.012 175.326 176.300 0.062 0.000 1.231 124 D CA -0.491 53.469 54.000 -0.067 0.000 0.802 124 D CB -0.540 40.225 40.800 -0.058 0.000 1.319 124 D HN 0.601 nan 8.370 nan 0.000 0.528 125 H N 0.203 119.225 119.070 -0.079 0.000 2.692 125 H HA 0.022 4.579 4.556 0.000 0.000 0.316 125 H C 0.594 175.891 175.328 -0.051 0.000 1.176 125 H CA 1.526 57.551 56.048 -0.037 0.000 1.142 125 H CB -1.178 28.559 29.762 -0.042 0.000 1.475 125 H HN 0.702 nan 8.280 nan 0.000 0.423 126 G N -2.003 106.829 108.800 0.054 0.000 2.348 126 G HA2 0.145 4.105 3.960 0.000 0.000 0.606 126 G HA3 0.145 4.105 3.960 0.000 0.000 0.606 126 G C -3.115 171.812 174.900 0.045 0.000 1.466 126 G CA -0.854 44.321 45.100 0.125 0.000 0.950 126 G HN 0.194 nan 8.290 nan 0.000 0.657 127 P HA 0.418 nan 4.420 nan 0.000 0.268 127 P C 0.039 177.330 177.300 -0.014 0.000 1.204 127 P CA 0.502 63.687 63.100 0.142 0.000 0.768 127 P CB 1.684 33.519 31.700 0.224 0.000 0.842 128 T N 1.828 116.326 114.554 -0.093 0.000 2.681 128 T HA 0.524 4.874 4.350 0.000 0.000 0.296 128 T C -0.962 173.624 174.700 -0.189 0.000 1.157 128 T CA -0.733 61.289 62.100 -0.130 0.000 1.025 128 T CB 0.727 69.510 68.868 -0.142 0.000 1.441 128 T HN 0.136 nan 8.240 nan 0.000 0.504 129 I N 2.296 122.763 120.570 -0.171 0.000 2.304 129 I HA 0.481 4.651 4.170 0.000 0.000 0.291 129 I C 1.095 176.926 176.117 -0.477 0.000 1.018 129 I CA -0.525 60.604 61.300 -0.285 0.000 1.260 129 I CB 1.093 39.011 38.000 -0.136 0.000 1.390 129 I HN 0.673 nan 8.210 nan 0.000 0.475 130 G N 5.498 113.761 108.800 -0.895 0.000 2.448 130 G HA2 0.601 4.561 3.960 0.000 0.000 0.285 130 G HA3 0.601 4.561 3.960 0.000 0.000 0.285 130 G C -0.750 173.382 174.900 -1.280 0.000 1.176 130 G CA -0.290 44.016 45.100 -1.324 0.000 0.852 130 G HN 0.372 nan 8.290 nan 0.000 0.530 131 V N 0.492 119.971 119.914 -0.725 0.000 2.686 131 V HA 0.876 4.996 4.120 0.000 0.000 0.306 131 V C 0.519 176.592 176.094 -0.035 0.000 1.065 131 V CA -0.143 61.992 62.300 -0.274 0.000 0.894 131 V CB 1.405 33.160 31.823 -0.112 0.000 1.004 131 V HN 1.186 nan 8.190 nan 0.000 0.424 135 K N 0.916 121.086 120.400 -0.383 0.000 2.354 135 K HA 0.151 4.471 4.320 0.000 0.000 0.194 135 K C 0.396 176.919 176.600 -0.129 0.000 1.045 135 K CA 0.744 56.932 56.287 -0.165 0.000 1.026 135 K CB 0.392 32.834 32.500 -0.098 0.000 0.866 135 K HN 0.676 nan 8.250 nan 0.000 0.530 136 D N -1.310 118.876 120.400 -0.356 0.000 2.520 136 D HA 0.001 4.642 4.640 0.000 0.000 0.223 136 D C 0.097 176.155 176.300 -0.403 0.000 1.186 136 D CA -0.499 53.367 54.000 -0.224 0.000 0.821 136 D CB -0.329 40.404 40.800 -0.111 0.000 1.072 136 D HN -0.001 nan 8.370 nan 0.000 0.518 137 F N 0.550 120.010 119.950 -0.816 0.000 3.100 137 F HA -0.285 4.243 4.527 0.000 0.000 0.284 137 F C 1.342 176.568 175.800 -0.957 0.000 0.875 137 F CA 0.971 58.318 58.000 -1.088 0.000 1.039 137 F CB -1.788 36.652 39.000 -0.933 0.000 1.111 137 F HN 0.112 nan 8.300 nan 0.000 0.575 138 K N -1.785 118.215 120.400 -0.666 0.000 2.380 138 K HA 0.204 4.524 4.320 0.000 0.000 0.200 138 K C 0.658 177.067 176.600 -0.319 0.000 1.201 138 K CA 0.830 56.911 56.287 -0.343 0.000 0.916 138 K CB 0.641 33.028 32.500 -0.189 0.000 1.187 138 K HN 0.040 nan 8.250 nan 0.000 0.498 139 T N 1.485 115.757 114.554 -0.471 0.000 2.771 139 T HA 0.465 4.815 4.350 0.000 0.000 0.281 139 T C -1.107 173.259 174.700 -0.556 0.000 0.982 139 T CA -0.409 61.501 62.100 -0.318 0.000 0.978 139 T CB 0.584 69.336 68.868 -0.193 0.000 0.930 139 T HN -0.116 nan 8.240 nan 0.000 0.447 140 F N 2.324 122.073 119.950 -0.335 0.000 2.427 140 F HA 0.520 5.047 4.527 0.000 0.000 0.348 140 F C -0.054 175.722 175.800 -0.041 0.000 1.125 140 F CA -1.003 56.742 58.000 -0.425 0.000 0.989 140 F CB 1.354 39.689 39.000 -1.108 0.000 1.165 140 F HN 0.171 nan 8.300 nan 0.000 0.442 141 V N 4.499 124.584 119.914 0.286 0.000 2.370 141 V HA 0.444 4.564 4.120 0.000 0.000 0.283 141 V C -0.039 176.370 176.094 0.524 0.000 1.023 141 V CA -0.881 61.624 62.300 0.341 0.000 0.857 141 V CB 1.563 33.476 31.823 0.150 0.000 0.985 141 V HN 0.663 nan 8.190 nan 0.000 0.443 142 R N 4.852 125.673 120.500 0.535 0.000 2.265 142 R HA 0.607 4.947 4.340 0.000 0.000 0.319 142 R C -0.840 175.659 176.300 0.332 0.000 1.006 142 R CA -0.551 55.748 56.100 0.332 0.000 0.880 142 R CB 0.846 31.181 30.300 0.059 0.000 1.077 142 R HN 0.666 nan 8.270 nan 0.000 0.454 143 L N 5.362 126.710 121.223 0.209 0.000 2.454 143 L HA 0.447 4.787 4.340 0.000 0.000 0.256 143 L C -1.806 175.187 176.870 0.205 0.000 1.136 143 L CA -2.344 52.596 54.840 0.167 0.000 0.804 143 L CB 0.872 42.993 42.059 0.104 0.000 1.181 143 L HN 0.527 nan 8.230 nan 0.000 0.469 144 P HA 0.003 nan 4.420 nan 0.000 0.267 144 P C -1.085 176.224 177.300 0.014 0.000 1.200 144 P CA -0.208 62.955 63.100 0.105 0.000 0.772 144 P CB 0.140 31.831 31.700 -0.016 0.000 0.855 145 N N 1.033 119.719 118.700 -0.023 0.000 2.345 145 N HA -0.007 4.733 4.740 0.000 0.000 0.243 145 N C 1.423 176.832 175.510 -0.169 0.000 1.246 145 N CA 0.244 53.202 53.050 -0.154 0.000 0.863 145 N CB 0.104 38.500 38.487 -0.152 0.000 1.096 145 N HN 0.411 nan 8.380 nan 0.000 0.446 146 A N 1.717 124.347 122.820 -0.316 0.000 1.968 146 A HA -0.032 4.289 4.320 0.000 0.000 0.217 146 A C -0.155 176.981 177.584 -0.746 0.000 1.169 146 A CA 1.267 52.932 52.037 -0.621 0.000 0.638 146 A CB -0.157 18.117 19.000 -1.210 0.000 0.812 146 A HN 0.650 nan 8.150 nan 0.000 0.446 147 Y N -2.204 117.978 120.300 -0.196 0.000 2.605 147 Y HA 0.462 5.012 4.550 0.000 0.000 0.343 147 Y C 0.284 176.093 175.900 -0.151 0.000 1.036 147 Y CA -1.346 56.658 58.100 -0.159 0.000 1.065 147 Y CB 1.360 39.692 38.460 -0.212 0.000 1.288 147 Y HN 0.123 nan 8.280 nan 0.000 0.481 148 V N -0.050 119.887 119.914 0.039 0.000 3.237 148 V HA 0.387 4.507 4.120 0.000 0.000 0.305 148 V C -2.399 173.602 176.094 -0.156 0.000 1.096 148 V CA -1.863 60.391 62.300 -0.077 0.000 1.130 148 V CB -0.085 31.687 31.823 -0.085 0.000 1.048 148 V HN 0.558 nan 8.190 nan 0.000 0.484 149 P HA 0.207 nan 4.420 nan 0.000 0.270 149 P C -1.077 175.915 177.300 -0.514 0.000 1.227 149 P CA 0.214 62.954 63.100 -0.601 0.000 0.788 149 P CB 0.079 31.048 31.700 -1.218 0.000 0.926 150 F N 1.056 120.983 119.950 -0.038 0.000 2.427 150 F HA 0.467 4.994 4.527 0.000 0.000 0.348 150 F C 0.762 176.518 175.800 -0.074 0.000 1.125 150 F CA -0.230 57.752 58.000 -0.029 0.000 0.989 150 F CB 1.174 40.175 39.000 0.002 0.000 1.165 150 F HN 0.166 nan 8.300 nan 0.000 0.442 151 N N 3.279 121.987 118.700 0.014 0.000 2.396 151 N HA 0.604 5.344 4.740 0.000 0.000 0.275 151 N C -1.272 174.207 175.510 -0.052 0.000 1.218 151 N CA -0.682 52.316 53.050 -0.087 0.000 0.812 151 N CB 2.812 41.130 38.487 -0.282 0.000 1.592 151 N HN 0.784 nan 8.380 nan 0.000 0.480 152 R N 0.024 120.500 120.500 -0.040 0.000 2.829 152 R HA 0.416 4.756 4.340 0.000 0.000 0.267 152 R C -0.811 175.515 176.300 0.045 0.000 1.051 152 R CA -0.548 55.557 56.100 0.007 0.000 0.927 152 R CB 0.320 30.672 30.300 0.088 0.000 1.292 152 R HN 0.609 nan 8.270 nan 0.000 0.445 153 N N -0.915 117.859 118.700 0.123 0.000 2.727 153 N HA -0.175 4.565 4.740 0.000 0.000 0.249 153 N C -0.364 175.185 175.510 0.065 0.000 1.048 153 N CA 0.720 53.870 53.050 0.167 0.000 0.714 153 N CB -0.914 37.712 38.487 0.233 0.000 0.959 153 N HN 0.752 nan 8.380 nan 0.000 0.544 154 G N 0.154 108.962 108.800 0.013 0.000 2.364 154 G HA2 0.485 4.445 3.960 0.000 0.000 0.267 154 G HA3 0.485 4.445 3.960 0.000 0.000 0.267 154 G C -0.366 174.537 174.900 0.005 0.000 1.233 154 G CA -0.163 44.923 45.100 -0.023 0.000 0.885 154 G HN 0.199 nan 8.290 nan 0.000 0.490 155 V N 4.280 124.198 119.914 0.007 0.000 2.851 155 V HA 0.555 4.675 4.120 0.000 0.000 0.307 155 V C -0.481 175.623 176.094 0.017 0.000 1.129 155 V CA -0.911 61.407 62.300 0.031 0.000 0.932 155 V CB 1.877 33.733 31.823 0.054 0.000 1.024 155 V HN 0.665 nan 8.190 nan 0.000 0.426 156 L N 5.425 126.676 121.223 0.047 0.000 2.375 156 L HA 0.510 4.850 4.340 0.000 0.000 0.271 156 L C -0.437 176.452 176.870 0.032 0.000 1.107 156 L CA -0.243 54.647 54.840 0.083 0.000 0.806 156 L CB 0.969 43.074 42.059 0.077 0.000 1.146 156 L HN 0.531 nan 8.230 nan 0.000 0.447 157 F N 2.859 122.762 119.950 -0.079 0.000 2.471 157 F HA 0.148 4.676 4.527 0.000 0.000 0.353 157 F C -1.068 174.670 175.800 -0.103 0.000 1.113 157 F CA -1.314 56.565 58.000 -0.203 0.000 1.262 157 F CB 0.234 38.966 39.000 -0.447 0.000 1.146 157 F HN 0.386 nan 8.300 nan 0.000 0.578 158 P HA -0.037 nan 4.420 nan 0.000 0.247 158 P C -0.684 176.710 177.300 0.157 0.000 1.225 158 P CA 0.685 63.787 63.100 0.003 0.000 0.768 158 P CB 0.105 31.779 31.700 -0.043 0.000 1.020 159 R N -2.182 118.454 120.500 0.228 0.000 2.733 159 R HA 0.474 4.814 4.340 0.000 0.000 0.272 159 R C -0.965 175.401 176.300 0.110 0.000 1.029 159 R CA -1.138 55.071 56.100 0.182 0.000 0.888 159 R CB 0.866 31.296 30.300 0.216 0.000 1.251 159 R HN -0.334 nan 8.270 nan 0.000 0.464 160 K N 0.993 121.385 120.400 -0.014 0.000 2.355 160 K HA 0.275 4.595 4.320 0.000 0.000 0.270 160 K C -0.358 176.207 176.600 -0.058 0.000 1.003 160 K CA 0.079 56.279 56.287 -0.145 0.000 0.957 160 K CB 0.510 32.835 32.500 -0.292 0.000 0.939 160 K HN 0.366 nan 8.250 nan 0.000 0.482 161 I N 2.946 123.455 120.570 -0.102 0.000 2.447 161 I HA 0.084 4.254 4.170 0.000 0.000 0.287 161 I C -0.341 175.721 176.117 -0.092 0.000 1.023 161 I CA -0.745 60.518 61.300 -0.062 0.000 1.083 161 I CB 1.531 39.463 38.000 -0.113 0.000 1.245 161 I HN 0.667 nan 8.210 nan 0.000 0.434 162 N N 5.029 123.691 118.700 -0.065 0.000 2.727 162 N HA -0.213 4.527 4.740 0.000 0.000 0.249 162 N C 0.934 176.385 175.510 -0.098 0.000 1.048 162 N CA 1.213 54.221 53.050 -0.069 0.000 0.714 162 N CB -1.052 37.400 38.487 -0.059 0.000 0.959 162 N HN 1.209 nan 8.380 nan 0.000 0.544 163 G N -1.799 106.927 108.800 -0.124 0.000 2.179 163 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 163 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 163 G C -0.075 174.680 174.900 -0.242 0.000 0.977 163 G CA 0.919 45.921 45.100 -0.164 0.000 0.641 163 G HN 0.438 nan 8.290 nan 0.000 0.533 164 K N -0.011 120.247 120.400 -0.236 0.000 2.259 164 K HA 0.562 4.882 4.320 0.000 0.000 0.252 164 K C -0.337 176.088 176.600 -0.291 0.000 0.936 164 K CA -1.100 55.035 56.287 -0.253 0.000 0.810 164 K CB 1.165 33.580 32.500 -0.141 0.000 1.143 164 K HN 0.149 nan 8.250 nan 0.000 0.427 165 Y N 0.375 120.609 120.300 -0.110 0.000 2.511 165 Y HA 0.144 4.694 4.550 0.000 0.000 0.332 165 Y C 0.949 176.907 175.900 0.097 0.000 1.177 165 Y CA -0.129 57.947 58.100 -0.039 0.000 1.422 165 Y CB 0.444 38.848 38.460 -0.094 0.000 1.271 165 Y HN 0.139 nan 8.280 nan 0.000 0.550 169 N N 0.090 118.804 118.700 0.022 0.000 2.972 169 N HA 0.714 5.454 4.740 0.000 0.000 0.262 169 N C -1.350 174.142 175.510 -0.032 0.000 1.478 169 N CA -1.103 51.901 53.050 -0.076 0.000 0.841 169 N CB 1.812 40.121 38.487 -0.297 0.000 1.512 169 N HN 0.396 nan 8.380 nan 0.000 0.548 170 R N 0.182 120.632 120.500 -0.083 0.000 2.850 170 R HA 0.403 4.743 4.340 0.000 0.000 0.266 170 R C -3.039 173.241 176.300 -0.033 0.000 1.782 170 R CA -1.577 54.529 56.100 0.009 0.000 1.310 170 R CB 0.891 31.223 30.300 0.054 0.000 1.337 170 R HN 0.620 nan 8.270 nan 0.000 0.546 171 P HA 0.033 nan 4.420 nan 0.000 0.260 171 P C -0.531 176.839 177.300 0.116 0.000 1.172 171 P CA 0.727 63.775 63.100 -0.086 0.000 0.760 171 P CB 0.806 32.370 31.700 -0.227 0.000 0.773 172 S N 1.548 117.333 115.700 0.142 0.000 2.900 172 S HA 0.496 4.966 4.470 0.000 0.000 0.320 172 S C -0.610 174.087 174.600 0.163 0.000 1.130 172 S CA -0.672 57.604 58.200 0.127 0.000 0.863 172 S CB 0.857 64.084 63.200 0.045 0.000 1.295 172 S HN 0.301 nan 8.310 nan 0.000 0.596 173 D N 0.494 120.845 120.400 -0.082 0.000 2.478 173 D HA 0.394 5.034 4.640 0.000 0.000 0.263 173 D C 0.708 176.761 176.300 -0.413 0.000 1.153 173 D CA -0.486 53.374 54.000 -0.233 0.000 1.038 173 D CB 0.492 41.121 40.800 -0.285 0.000 1.120 173 D HN 0.404 nan 8.370 nan 0.000 0.564 174 N N -1.064 117.224 118.700 -0.687 0.000 2.409 174 N HA 0.039 4.779 4.740 0.000 0.000 0.179 174 N C 0.639 176.031 175.510 -0.197 0.000 1.032 174 N CA 0.552 53.323 53.050 -0.465 0.000 0.898 174 N CB 0.200 38.395 38.487 -0.487 0.000 0.971 174 N HN 0.377 nan 8.380 nan 0.000 0.441 175 G N -1.599 107.064 108.800 -0.229 0.000 3.099 175 G HA2 0.145 4.105 3.960 0.000 0.000 0.151 175 G HA3 0.145 4.105 3.960 0.000 0.000 0.151 175 G C -0.772 173.939 174.900 -0.316 0.000 1.265 175 G CA -0.442 44.495 45.100 -0.272 0.000 0.981 175 G HN 0.346 nan 8.290 nan 0.000 0.601 176 H N 1.419 120.452 119.070 -0.061 0.000 3.045 176 H HA 0.206 4.763 4.556 0.000 0.000 0.254 176 H C 0.231 175.464 175.328 -0.160 0.000 1.747 176 H CA 0.025 56.024 56.048 -0.082 0.000 1.444 176 H CB -1.128 28.634 29.762 0.001 0.000 1.778 176 H HN 0.143 nan 8.280 nan 0.000 0.544 177 T N 5.438 119.878 114.554 -0.191 0.000 2.800 177 T HA -0.022 4.328 4.350 0.000 0.000 0.283 177 T C -1.563 172.891 174.700 -0.409 0.000 0.999 177 T CA -0.537 61.298 62.100 -0.442 0.000 1.176 177 T CB 0.614 69.146 68.868 -0.560 0.000 0.973 177 T HN 0.443 nan 8.240 nan 0.000 0.519 178 P HA 0.290 nan 4.420 nan 0.000 0.243 178 P C -0.601 176.712 177.300 0.022 0.000 1.672 178 P CA -0.194 62.863 63.100 -0.070 0.000 1.000 178 P CB -0.469 31.289 31.700 0.096 0.000 1.562 179 F N -4.055 115.914 119.950 0.031 0.000 2.858 179 F HA 0.784 5.311 4.527 0.000 0.000 0.319 179 F C -0.901 174.921 175.800 0.037 0.000 1.166 179 F CA -1.329 56.690 58.000 0.031 0.000 0.899 179 F CB 0.418 39.437 39.000 0.031 0.000 1.332 179 F HN -0.012 nan 8.300 nan 0.000 0.461 180 G N 1.147 110.168 108.800 0.369 0.000 1.950 180 G HA2 0.414 4.374 3.960 0.000 0.000 0.231 180 G HA3 0.414 4.374 3.960 0.000 0.000 0.231 180 G C -2.628 172.392 174.900 0.200 0.000 1.685 180 G CA -0.987 44.276 45.100 0.270 0.000 0.922 180 G HN 0.719 nan 8.290 nan 0.000 0.717 181 D N 1.333 121.894 120.400 0.268 0.000 2.269 181 D HA 0.540 5.180 4.640 0.000 0.000 0.244 181 D C 0.464 176.857 176.300 0.155 0.000 0.992 181 D CA -0.365 53.755 54.000 0.200 0.000 0.894 181 D CB 2.306 43.354 40.800 0.414 0.000 1.248 181 D HN 0.369 nan 8.370 nan 0.000 0.468 182 I N 1.419 121.928 120.570 -0.103 0.000 2.395 182 I HA 0.216 4.386 4.170 0.000 0.000 0.289 182 I C -0.211 175.791 176.117 -0.191 0.000 1.023 182 I CA -0.190 61.050 61.300 -0.100 0.000 1.350 182 I CB 0.347 38.215 38.000 -0.219 0.000 1.409 182 I HN 0.065 nan 8.210 nan 0.000 0.507 183 F N 5.901 125.775 119.950 -0.125 0.000 2.613 183 F HA 0.666 5.193 4.527 0.000 0.000 0.342 183 F C -0.237 175.558 175.800 -0.008 0.000 1.066 183 F CA -0.773 57.191 58.000 -0.059 0.000 1.002 183 F CB 1.681 40.677 39.000 -0.007 0.000 1.319 183 F HN 0.155 nan 8.300 nan 0.000 0.495 184 L N -1.049 120.328 121.223 0.257 0.000 2.350 184 L HA 0.932 5.272 4.340 0.000 0.000 0.260 184 L C -0.788 176.286 176.870 0.339 0.000 1.015 184 L CA -0.697 54.287 54.840 0.240 0.000 0.821 184 L CB 1.826 43.978 42.059 0.154 0.000 1.370 184 L HN 0.362 nan 8.230 nan 0.000 0.416 185 S N -0.479 115.438 115.700 0.361 0.000 2.632 185 S HA 0.774 5.245 4.470 0.000 0.000 0.289 185 S C -1.310 173.556 174.600 0.444 0.000 1.115 185 S CA -0.755 57.718 58.200 0.455 0.000 0.889 185 S CB 1.955 65.584 63.200 0.714 0.000 1.116 185 S HN 0.882 nan 8.310 nan 0.000 0.486 186 E N -0.419 119.988 120.200 0.345 0.000 2.312 186 E HA 0.771 5.121 4.350 0.000 0.000 0.267 186 E C -1.330 175.278 176.600 0.013 0.000 0.894 186 E CA -0.791 55.745 56.400 0.227 0.000 0.773 186 E CB 2.040 31.763 29.700 0.039 0.000 1.241 186 E HN 0.339 nan 8.360 nan 0.000 0.432 187 S N 1.386 116.923 115.700 -0.271 0.000 2.546 187 S HA 0.378 4.848 4.470 0.000 0.000 0.272 187 S C -2.303 172.136 174.600 -0.269 0.000 1.140 187 S CA -1.429 56.399 58.200 -0.620 0.000 0.920 187 S CB 1.769 63.906 63.200 -1.771 0.000 1.083 187 S HN 0.548 nan 8.310 nan 0.000 0.476 188 P HA 0.138 nan 4.420 nan 0.000 0.231 188 P C -0.247 177.076 177.300 0.039 0.000 1.168 188 P CA 0.782 63.825 63.100 -0.096 0.000 0.779 188 P CB -0.132 31.507 31.700 -0.101 0.000 0.844 192 H N 0.581 119.354 119.070 -0.496 0.000 2.519 192 H HA 0.402 4.958 4.556 0.000 0.000 0.316 192 H C -1.529 173.440 175.328 -0.599 0.000 1.065 192 H CA -0.045 55.791 56.048 -0.353 0.000 1.264 192 H CB 0.639 30.272 29.762 -0.215 0.000 1.413 192 H HN 0.038 nan 8.280 nan 0.000 0.465 193 W N 2.257 123.558 121.300 0.002 0.000 2.632 193 W HA 0.636 5.296 4.660 0.000 0.000 0.328 193 W C 0.332 176.843 176.519 -0.013 0.000 1.044 193 W CA -0.566 56.771 57.345 -0.013 0.000 1.225 193 W CB 1.999 31.411 29.460 -0.079 0.000 1.396 193 W HN 0.797 nan 8.180 nan 0.000 0.499 194 G N 0.708 109.494 108.800 -0.024 0.000 2.619 194 G HA2 0.221 4.181 3.960 0.000 0.000 0.305 194 G HA3 0.221 4.181 3.960 0.000 0.000 0.305 194 G C -0.263 174.348 174.900 -0.481 0.000 1.330 194 G CA -0.905 43.973 45.100 -0.370 0.000 0.789 194 G HN 0.516 nan 8.290 nan 0.000 0.487 195 N N 0.548 119.039 118.700 -0.348 0.000 2.725 195 N HA -0.149 4.591 4.740 0.000 0.000 0.251 195 N C -0.233 175.212 175.510 -0.108 0.000 1.031 195 N CA 0.572 53.526 53.050 -0.160 0.000 0.720 195 N CB -0.796 37.641 38.487 -0.084 0.000 0.930 195 N HN 0.593 nan 8.380 nan 0.000 0.543 196 H N 0.615 119.794 119.070 0.182 0.000 2.707 196 H HA 0.290 4.846 4.556 0.000 0.000 0.359 196 H C 0.791 176.270 175.328 0.252 0.000 1.113 196 H CA 0.450 56.645 56.048 0.245 0.000 1.422 196 H CB 0.852 30.769 29.762 0.259 0.000 1.443 196 H HN 0.227 nan 8.280 nan 0.000 0.591 197 R N 1.044 121.778 120.500 0.390 0.000 2.584 197 R HA 0.150 4.490 4.340 0.000 0.000 0.276 197 R C -0.922 175.401 176.300 0.038 0.000 1.046 197 R CA -0.891 55.347 56.100 0.229 0.000 0.906 197 R CB 2.073 32.436 30.300 0.105 0.000 1.215 197 R HN 0.428 nan 8.270 nan 0.000 0.449 198 F N 2.917 122.603 119.950 -0.442 0.000 2.572 198 F HA 0.066 4.593 4.527 0.000 0.000 0.370 198 F C 0.368 175.899 175.800 -0.448 0.000 1.103 198 F CA 0.336 57.741 58.000 -0.992 0.000 1.286 198 F CB 0.729 39.279 39.000 -0.749 0.000 1.105 198 F HN 0.250 nan 8.300 nan 0.000 0.583 199 V N 4.987 124.219 119.914 -1.137 0.000 2.840 199 V HA 0.231 4.351 4.120 0.000 0.000 0.234 199 V C -0.537 174.980 176.094 -0.962 0.000 1.159 199 V CA -0.003 61.868 62.300 -0.714 0.000 1.194 199 V CB 0.104 31.697 31.823 -0.383 0.000 0.971 199 V HN 0.597 nan 8.190 nan 0.000 0.494 200 L N 0.048 120.533 121.223 -1.230 0.000 2.493 200 L HA 0.832 5.173 4.340 0.000 0.000 0.265 200 L C -0.277 176.182 176.870 -0.686 0.000 0.954 200 L CA 0.074 54.451 54.840 -0.772 0.000 0.844 200 L CB 1.405 43.130 42.059 -0.555 0.000 1.302 200 L HN 0.209 nan 8.230 nan 0.000 0.405 201 G N 2.473 111.167 108.800 -0.176 0.000 2.568 201 G HA2 0.608 4.568 3.960 0.000 0.000 0.313 201 G HA3 0.608 4.568 3.960 0.000 0.000 0.313 201 G C -0.916 173.987 174.900 0.005 0.000 1.227 201 G CA -0.993 44.173 45.100 0.110 0.000 0.979 201 G HN 0.791 nan 8.290 nan 0.000 0.486 202 R N -0.693 119.824 120.500 0.029 0.000 2.758 202 R HA 0.294 4.635 4.340 0.000 0.000 0.263 202 R C 0.066 176.368 176.300 0.002 0.000 1.010 202 R CA -0.008 56.084 56.100 -0.014 0.000 1.114 202 R CB 0.357 30.669 30.300 0.020 0.000 0.985 202 R HN 0.296 nan 8.270 nan 0.000 0.439 203 S N 0.133 115.815 115.700 -0.030 0.000 2.578 203 S HA 0.091 4.561 4.470 0.000 0.000 0.283 203 S C 0.887 175.532 174.600 0.074 0.000 1.195 203 S CA -0.429 57.790 58.200 0.031 0.000 1.050 203 S CB 1.728 64.940 63.200 0.020 0.000 1.012 203 S HN 0.698 nan 8.310 nan 0.000 0.511 204 S N 2.756 118.530 115.700 0.124 0.000 2.421 204 S HA -0.018 4.452 4.470 0.000 0.000 0.224 204 S C 1.457 176.210 174.600 0.255 0.000 1.035 204 S CA 0.551 58.838 58.200 0.146 0.000 0.953 204 S CB -0.523 62.757 63.200 0.132 0.000 0.810 204 S HN 0.840 nan 8.310 nan 0.000 0.497 205 Y N 2.327 122.725 120.300 0.163 0.000 2.286 205 Y HA 0.302 4.852 4.550 0.000 0.000 0.293 205 Y C 0.104 176.158 175.900 0.258 0.000 1.124 205 Y CA 0.787 59.005 58.100 0.196 0.000 1.178 205 Y CB 0.080 38.604 38.460 0.107 0.000 1.010 205 Y HN 0.211 nan 8.280 nan 0.000 0.536 206 N N 0.541 119.419 118.700 0.296 0.000 2.469 206 N HA -0.036 4.704 4.740 0.000 0.000 0.239 206 N C -0.082 175.613 175.510 0.308 0.000 1.053 206 N CA -0.223 52.994 53.050 0.279 0.000 0.937 206 N CB 0.250 38.916 38.487 0.299 0.000 1.163 206 N HN 0.370 nan 8.380 nan 0.000 0.509 207 W N 1.684 123.035 121.300 0.086 0.000 2.392 207 W HA -0.059 4.601 4.660 0.000 0.000 0.279 207 W C 2.029 178.641 176.519 0.155 0.000 1.225 207 W CA -0.129 57.265 57.345 0.082 0.000 1.233 207 W CB -0.623 28.884 29.460 0.079 0.000 1.122 207 W HN 0.696 nan 8.180 nan 0.000 0.561 208 W N 2.231 123.752 121.300 0.368 0.000 2.421 208 W HA -0.107 4.553 4.660 0.000 0.000 0.270 208 W C 0.155 176.825 176.519 0.251 0.000 1.233 208 W CA 1.538 59.072 57.345 0.316 0.000 1.226 208 W CB -1.156 28.558 29.460 0.424 0.000 1.121 208 W HN 0.233 nan 8.180 nan 0.000 0.579 209 E N 0.910 120.865 120.200 -0.409 0.000 3.105 209 E HA 0.032 4.382 4.350 0.000 0.000 0.198 209 E C 0.833 177.299 176.600 -0.223 0.000 0.976 209 E CA -0.174 55.901 56.400 -0.541 0.000 1.219 209 E CB -0.810 28.168 29.700 -1.204 0.000 1.081 209 E HN 0.078 nan 8.360 nan 0.000 0.464 210 N N 0.679 119.335 118.700 -0.072 0.000 2.353 210 N HA -0.017 4.723 4.740 0.000 0.000 0.185 210 N C 1.204 176.704 175.510 -0.016 0.000 1.098 210 N CA 0.036 53.067 53.050 -0.032 0.000 0.872 210 N CB 0.349 38.820 38.487 -0.027 0.000 0.970 210 N HN 0.357 nan 8.380 nan 0.000 0.467 211 L N -0.185 121.037 121.223 -0.001 0.000 2.262 211 L HA 0.331 4.671 4.340 0.000 0.000 0.197 211 L C 0.231 177.122 176.870 0.035 0.000 1.073 211 L CA 0.832 55.694 54.840 0.037 0.000 0.800 211 L CB 0.004 42.117 42.059 0.089 0.000 0.987 211 L HN 0.276 nan 8.230 nan 0.000 0.470 212 K N -0.670 119.724 120.400 -0.011 0.000 2.615 212 K HA 0.487 4.807 4.320 0.000 0.000 0.291 212 K C -1.334 175.247 176.600 -0.032 0.000 1.017 212 K CA -0.719 55.567 56.287 -0.002 0.000 0.882 212 K CB 1.595 34.088 32.500 -0.012 0.000 1.522 212 K HN 0.161 nan 8.250 nan 0.000 0.412 213 I N -3.323 117.225 120.570 -0.036 0.000 3.095 213 I HA 0.887 5.057 4.170 0.000 0.000 0.310 213 I C -0.798 175.185 176.117 -0.223 0.000 1.196 213 I CA -1.016 60.215 61.300 -0.116 0.000 0.985 213 I CB 2.500 40.431 38.000 -0.116 0.000 1.250 213 I HN 0.845 nan 8.210 nan 0.000 0.446 214 G N 1.287 109.749 108.800 -0.562 0.000 2.667 214 G HA2 0.677 4.637 3.960 0.000 0.000 0.294 214 G HA3 0.677 4.637 3.960 0.000 0.000 0.294 214 G C -1.348 173.345 174.900 -0.346 0.000 1.467 214 G CA -0.377 44.474 45.100 -0.414 0.000 0.852 214 G HN 1.023 nan 8.290 nan 0.000 0.521 215 A N -0.296 122.469 122.820 -0.091 0.000 2.425 215 A HA 0.760 5.080 4.320 0.000 0.000 0.242 215 A C 1.175 178.764 177.584 0.008 0.000 1.077 215 A CA 0.993 53.020 52.037 -0.017 0.000 0.781 215 A CB 0.628 19.618 19.000 -0.016 0.000 1.020 215 A HN 1.800 nan 8.150 nan 0.000 0.494 216 G N 0.187 108.983 108.800 -0.007 0.000 3.110 216 G HA2 0.542 4.503 3.960 0.000 0.000 0.207 216 G HA3 0.542 4.503 3.960 0.000 0.000 0.207 216 G C -2.578 172.305 174.900 -0.029 0.000 1.841 216 G CA -0.739 44.324 45.100 -0.062 0.000 0.751 216 G HN 0.563 nan 8.290 nan 0.000 0.771 217 P HA 0.149 nan 4.420 nan 0.000 0.269 217 P C -0.768 176.496 177.300 -0.060 0.000 1.211 217 P CA -0.184 62.862 63.100 -0.090 0.000 0.781 217 P CB 0.039 31.636 31.700 -0.171 0.000 0.877 218 Y N 1.496 121.803 120.300 0.013 0.000 2.578 218 Y HA 0.318 4.868 4.550 0.000 0.000 0.339 218 Y C -2.269 173.595 175.900 -0.060 0.000 1.231 218 Y CA -3.294 54.775 58.100 -0.052 0.000 1.461 218 Y CB -1.468 36.998 38.460 0.011 0.000 1.323 218 Y HN 0.272 nan 8.280 nan 0.000 0.590 219 P HA 0.159 nan 4.420 nan 0.000 0.268 219 P C -0.619 176.971 177.300 0.484 0.000 1.204 219 P CA 0.290 63.422 63.100 0.053 0.000 0.768 219 P CB 0.861 32.283 31.700 -0.464 0.000 0.842 220 I N 2.186 123.026 120.570 0.450 0.000 2.321 220 I HA 0.197 4.367 4.170 0.000 0.000 0.291 220 I C 1.081 177.481 176.117 0.471 0.000 0.998 220 I CA -0.639 60.938 61.300 0.461 0.000 1.227 220 I CB 0.998 39.135 38.000 0.228 0.000 1.368 220 I HN 0.323 nan 8.210 nan 0.000 0.466 221 E N 5.765 126.191 120.200 0.376 0.000 2.257 221 E HA 0.203 4.553 4.350 0.000 0.000 0.278 221 E C -0.506 176.197 176.600 0.171 0.000 1.049 221 E CA -0.217 56.112 56.400 -0.118 0.000 0.876 221 E CB 0.768 30.232 29.700 -0.393 0.000 1.035 221 E HN 0.688 nan 8.360 nan 0.000 0.419 222 T N 0.225 114.839 114.554 0.100 0.000 2.916 222 T HA 0.202 4.552 4.350 0.000 0.000 0.292 222 T C 1.107 175.936 174.700 0.215 0.000 1.064 222 T CA -0.205 62.012 62.100 0.196 0.000 1.011 222 T CB 1.420 70.363 68.868 0.125 0.000 1.152 222 T HN 0.333 nan 8.240 nan 0.000 0.510 223 S N 0.026 115.882 115.700 0.259 0.000 2.442 223 S HA -0.090 4.380 4.470 0.000 0.000 0.236 223 S C 1.158 175.830 174.600 0.120 0.000 1.007 223 S CA 0.684 59.014 58.200 0.217 0.000 0.965 223 S CB -0.515 62.781 63.200 0.159 0.000 0.773 223 S HN 0.744 nan 8.310 nan 0.000 0.504 224 E N 1.331 121.598 120.200 0.112 0.000 2.479 224 E HA 0.371 4.721 4.350 0.000 0.000 0.193 224 E C 1.071 177.763 176.600 0.154 0.000 1.049 224 E CA 0.519 56.994 56.400 0.126 0.000 0.870 224 E CB 0.422 30.187 29.700 0.108 0.000 0.944 224 E HN 0.681 nan 8.360 nan 0.000 0.492 225 G N 0.618 109.474 108.800 0.093 0.000 2.371 225 G HA2 -0.123 3.837 3.960 0.000 0.000 0.663 225 G HA3 -0.123 3.837 3.960 0.000 0.000 0.663 225 G C -1.674 173.281 174.900 0.093 0.000 1.311 225 G CA -0.947 44.208 45.100 0.092 0.000 0.985 225 G HN 0.109 nan 8.290 nan 0.000 0.566 226 W N -0.095 121.343 121.300 0.230 0.000 2.419 226 W HA 0.523 5.183 4.660 0.000 0.000 0.312 226 W C 0.638 177.280 176.519 0.205 0.000 1.323 226 W CA -0.401 57.094 57.345 0.250 0.000 1.293 226 W CB 1.084 30.756 29.460 0.352 0.000 1.324 226 W HN 0.462 nan 8.180 nan 0.000 0.512 227 L N 6.577 128.039 121.223 0.398 0.000 2.325 227 L HA 0.346 4.687 4.340 0.000 0.000 0.284 227 L C -0.726 176.298 176.870 0.257 0.000 1.089 227 L CA -0.441 54.576 54.840 0.294 0.000 0.836 227 L CB -0.097 42.097 42.059 0.225 0.000 1.184 227 L HN 0.367 nan 8.230 nan 0.000 0.444 228 L N 6.865 128.239 121.223 0.251 0.000 2.294 228 L HA 0.546 4.887 4.340 0.000 0.000 0.283 228 L C -0.660 176.367 176.870 0.261 0.000 1.015 228 L CA -0.029 54.928 54.840 0.195 0.000 0.831 228 L CB 0.896 43.050 42.059 0.160 0.000 1.217 228 L HN 0.533 nan 8.230 nan 0.000 0.420 229 I N 6.651 127.314 120.570 0.155 0.000 2.352 229 I HA 0.280 4.450 4.170 0.000 0.000 0.290 229 I C -0.722 175.472 176.117 0.128 0.000 1.036 229 I CA -0.317 61.052 61.300 0.115 0.000 1.336 229 I CB 0.369 38.357 38.000 -0.020 0.000 1.407 229 I HN 0.638 nan 8.210 nan 0.000 0.497 230 Y N 5.277 125.641 120.300 0.105 0.000 2.545 230 Y HA 0.547 5.098 4.550 0.000 0.000 0.348 230 Y C -0.391 175.609 175.900 0.166 0.000 1.002 230 Y CA -1.269 56.848 58.100 0.028 0.000 1.039 230 Y CB 0.870 39.320 38.460 -0.016 0.000 1.271 230 Y HN 0.543 nan 8.280 nan 0.000 0.467 231 H N 0.583 119.772 119.070 0.199 0.000 2.482 231 H HA 0.769 5.325 4.556 0.000 0.000 0.344 231 H C -0.814 174.718 175.328 0.340 0.000 1.151 231 H CA -0.608 55.584 56.048 0.241 0.000 1.300 231 H CB 1.768 31.601 29.762 0.119 0.000 1.494 231 H HN 1.077 nan 8.280 nan 0.000 0.542 232 G N 1.011 110.113 108.800 0.503 0.000 2.591 232 G HA2 0.469 4.429 3.960 0.000 0.000 0.306 232 G HA3 0.469 4.429 3.960 0.000 0.000 0.306 232 G C -1.308 173.710 174.900 0.197 0.000 1.334 232 G CA -0.637 44.576 45.100 0.188 0.000 0.981 232 G HN 0.576 nan 8.290 nan 0.000 0.491 233 V N 0.541 120.447 119.914 -0.012 0.000 2.555 233 V HA 0.775 4.895 4.120 0.000 0.000 0.302 233 V C 0.191 176.309 176.094 0.040 0.000 1.038 233 V CA -0.695 61.544 62.300 -0.102 0.000 0.887 233 V CB 1.785 33.367 31.823 -0.402 0.000 0.991 233 V HN 0.788 nan 8.190 nan 0.000 0.434 234 T N 3.586 118.220 114.554 0.133 0.000 2.908 234 T HA 0.682 5.032 4.350 0.000 0.000 0.290 234 T C -1.321 173.471 174.700 0.153 0.000 1.034 234 T CA -0.445 61.739 62.100 0.141 0.000 1.010 234 T CB 1.407 70.390 68.868 0.191 0.000 1.068 234 T HN 0.523 nan 8.240 nan 0.000 0.481 235 L N 4.787 126.047 121.223 0.062 0.000 2.265 235 L HA 0.627 4.967 4.340 0.000 0.000 0.289 235 L C 0.543 177.355 176.870 -0.097 0.000 1.033 235 L CA -0.042 54.755 54.840 -0.073 0.000 0.814 235 L CB 0.984 42.976 42.059 -0.112 0.000 1.203 235 L HN 0.876 nan 8.230 nan 0.000 0.423 236 T N 0.112 114.605 114.554 -0.102 0.000 2.884 236 T HA 0.205 4.555 4.350 0.000 0.000 0.277 236 T C 1.617 176.250 174.700 -0.112 0.000 0.976 236 T CA -0.088 61.971 62.100 -0.070 0.000 0.956 236 T CB 0.755 69.610 68.868 -0.021 0.000 1.113 236 T HN 0.848 nan 8.240 nan 0.000 0.554 237 C N 0.103 119.357 119.300 -0.077 0.000 2.422 237 C HA 0.101 4.561 4.460 0.000 0.000 0.286 237 C C 1.549 176.480 174.990 -0.097 0.000 1.412 237 C CA 0.263 59.231 59.018 -0.084 0.000 1.786 237 C CB -1.837 25.870 27.740 -0.054 0.000 1.835 237 C HN 0.774 nan 8.230 nan 0.000 0.533 238 N N 1.197 119.841 118.700 -0.093 0.000 2.214 238 N HA 0.446 5.187 4.740 0.000 0.000 0.214 238 N C 0.665 176.099 175.510 -0.125 0.000 1.132 238 N CA 1.164 54.158 53.050 -0.094 0.000 0.856 238 N CB 0.938 39.389 38.487 -0.060 0.000 1.020 238 N HN 0.895 nan 8.380 nan 0.000 0.509 239 G N -0.449 108.233 108.800 -0.197 0.000 2.334 239 G HA2 -0.064 3.896 3.960 0.000 0.000 0.315 239 G HA3 -0.064 3.896 3.960 0.000 0.000 0.315 239 G C -1.684 173.036 174.900 -0.300 0.000 1.284 239 G CA -1.046 43.876 45.100 -0.296 0.000 0.985 239 G HN -0.012 nan 8.290 nan 0.000 0.504 240 Y N -0.924 119.404 120.300 0.047 0.000 2.301 240 Y HA 0.536 5.086 4.550 0.000 0.000 0.328 240 Y C 0.918 176.910 175.900 0.153 0.000 1.242 240 Y CA -0.395 57.766 58.100 0.102 0.000 1.323 240 Y CB 1.629 40.201 38.460 0.187 0.000 1.266 240 Y HN 0.346 nan 8.280 nan 0.000 0.527 241 V N 3.366 123.467 119.914 0.313 0.000 2.443 241 V HA 0.254 4.374 4.120 0.000 0.000 0.293 241 V C -1.227 175.062 176.094 0.324 0.000 1.021 241 V CA -1.195 61.275 62.300 0.285 0.000 0.848 241 V CB 0.740 32.669 31.823 0.177 0.000 0.998 241 V HN 0.501 nan 8.190 nan 0.000 0.424 242 Y N 2.520 122.940 120.300 0.200 0.000 2.341 242 Y HA 0.621 5.171 4.550 0.000 0.000 0.340 242 Y C 0.869 176.887 175.900 0.196 0.000 0.997 242 Y CA -0.011 58.241 58.100 0.253 0.000 1.149 242 Y CB 1.854 40.474 38.460 0.267 0.000 1.171 242 Y HN 0.658 nan 8.280 nan 0.000 0.494 243 S N 3.639 119.557 115.700 0.364 0.000 2.715 243 S HA 0.757 5.227 4.470 0.000 0.000 0.307 243 S C -1.239 173.559 174.600 0.330 0.000 1.119 243 S CA -0.804 57.467 58.200 0.118 0.000 0.937 243 S CB 1.474 64.580 63.200 -0.157 0.000 1.150 243 S HN 0.445 nan 8.310 nan 0.000 0.521 244 F N -1.235 118.699 119.950 -0.026 0.000 2.565 244 F HA 0.964 5.491 4.527 0.000 0.000 0.313 244 F C 0.029 175.715 175.800 -0.190 0.000 1.091 244 F CA -0.667 57.325 58.000 -0.013 0.000 0.915 244 F CB 0.984 39.959 39.000 -0.041 0.000 1.208 244 F HN 0.744 nan 8.300 nan 0.000 0.453 245 G N 0.470 109.282 108.800 0.021 0.000 3.183 245 G HA2 0.888 4.848 3.960 0.000 0.000 0.247 245 G HA3 0.888 4.848 3.960 0.000 0.000 0.247 245 G C -1.921 172.927 174.900 -0.087 0.000 1.211 245 G CA -0.647 44.425 45.100 -0.047 0.000 0.835 245 G HN 1.402 nan 8.290 nan 0.000 0.604 246 A N -1.956 120.937 122.820 0.122 0.000 2.604 246 A HA 0.925 5.245 4.320 0.000 0.000 0.295 246 A C -0.715 177.186 177.584 0.527 0.000 1.067 246 A CA 0.241 52.477 52.037 0.331 0.000 0.683 246 A CB 1.208 20.369 19.000 0.269 0.000 1.281 246 A HN 2.217 nan 8.150 nan 0.000 0.407 247 A N 0.604 123.726 122.820 0.504 0.000 2.423 247 A HA 0.852 5.172 4.320 0.000 0.000 0.304 247 A C -1.262 176.514 177.584 0.320 0.000 1.104 247 A CA -0.518 51.747 52.037 0.379 0.000 0.757 247 A CB 1.081 20.237 19.000 0.259 0.000 1.313 247 A HN 0.975 nan 8.150 nan 0.000 0.423 248 L N 1.418 122.832 121.223 0.317 0.000 2.313 248 L HA 0.545 4.885 4.340 0.000 0.000 0.283 248 L C -0.860 176.181 176.870 0.286 0.000 1.013 248 L CA -0.246 54.790 54.840 0.327 0.000 0.816 248 L CB 1.386 43.677 42.059 0.387 0.000 1.236 248 L HN 0.576 nan 8.230 nan 0.000 0.419 249 L N 1.438 122.861 121.223 0.334 0.000 2.334 249 L HA 0.441 4.781 4.340 0.000 0.000 0.273 249 L C -0.203 176.874 176.870 0.345 0.000 1.013 249 L CA -0.879 54.151 54.840 0.316 0.000 0.816 249 L CB 1.859 44.145 42.059 0.379 0.000 1.278 249 L HN 0.503 nan 8.230 nan 0.000 0.431 250 D N 0.862 121.403 120.400 0.235 0.000 2.533 250 D HA 0.009 4.650 4.640 0.000 0.000 0.236 250 D C 1.034 177.514 176.300 0.300 0.000 1.137 250 D CA 0.164 54.280 54.000 0.192 0.000 0.867 250 D CB 0.921 41.788 40.800 0.112 0.000 1.170 250 D HN 0.404 nan 8.370 nan 0.000 0.474 251 L N 2.856 124.181 121.223 0.169 0.000 2.046 251 L HA -0.141 4.199 4.340 0.000 0.000 0.208 251 L C 1.563 178.589 176.870 0.260 0.000 1.077 251 L CA 1.073 55.983 54.840 0.118 0.000 0.747 251 L CB -0.252 41.728 42.059 -0.132 0.000 0.896 251 L HN 0.573 nan 8.230 nan 0.000 0.432 252 D N -1.296 119.182 120.400 0.129 0.000 2.240 252 D HA -0.060 4.580 4.640 0.000 0.000 0.206 252 D C 0.463 176.798 176.300 0.058 0.000 0.963 252 D CA 0.900 54.948 54.000 0.081 0.000 0.863 252 D CB 0.129 40.949 40.800 0.034 0.000 0.973 252 D HN 0.148 nan 8.370 nan 0.000 0.501 253 D N -0.009 120.432 120.400 0.068 0.000 2.404 253 D HA 0.144 4.784 4.640 0.000 0.000 0.267 253 D C -2.091 174.241 176.300 0.053 0.000 1.194 253 D CA -2.103 51.914 54.000 0.029 0.000 0.910 253 D CB 1.616 42.427 40.800 0.018 0.000 1.090 253 D HN -0.168 nan 8.370 nan 0.000 0.511 254 P HA -0.080 nan 4.420 nan 0.000 0.231 254 P C 1.065 178.391 177.300 0.044 0.000 1.158 254 P CA 0.547 63.690 63.100 0.071 0.000 0.763 254 P CB 0.005 31.585 31.700 -0.200 0.000 0.805 255 S N -1.615 114.082 115.700 -0.004 0.000 2.561 255 S HA -0.033 4.437 4.470 0.000 0.000 0.225 255 S C 0.959 175.554 174.600 -0.009 0.000 0.977 255 S CA -0.014 58.173 58.200 -0.022 0.000 0.926 255 S CB -0.624 62.566 63.200 -0.017 0.000 0.769 255 S HN 0.098 nan 8.310 nan 0.000 0.533 256 K N 2.011 122.425 120.400 0.022 0.000 2.264 256 K HA 0.403 4.724 4.320 0.000 0.000 0.277 256 K C -1.226 175.393 176.600 0.032 0.000 1.067 256 K CA -0.518 55.782 56.287 0.022 0.000 0.900 256 K CB 1.081 33.596 32.500 0.025 0.000 1.124 256 K HN 0.055 nan 8.250 nan 0.000 0.469 257 V N 7.180 127.097 119.914 0.005 0.000 2.432 257 V HA 0.075 4.195 4.120 0.000 0.000 0.271 257 V C 1.231 177.304 176.094 -0.034 0.000 1.046 257 V CA -0.220 62.086 62.300 0.011 0.000 0.945 257 V CB 1.084 32.900 31.823 -0.011 0.000 0.992 257 V HN 0.854 nan 8.190 nan 0.000 0.471 258 L N 4.508 125.709 121.223 -0.037 0.000 2.168 258 L HA 0.243 4.583 4.340 0.000 0.000 0.203 258 L C -0.177 176.353 176.870 -0.566 0.000 1.078 258 L CA 0.993 55.666 54.840 -0.279 0.000 0.780 258 L CB 0.047 42.017 42.059 -0.149 0.000 0.939 258 L HN 0.531 nan 8.230 nan 0.000 0.451 259 Y N -1.542 118.810 120.300 0.087 0.000 2.581 259 Y HA 0.584 5.134 4.550 0.000 0.000 0.337 259 Y C -0.537 175.433 175.900 0.116 0.000 1.108 259 Y CA -1.144 57.006 58.100 0.085 0.000 1.033 259 Y CB 1.647 40.159 38.460 0.087 0.000 1.318 259 Y HN -0.181 nan 8.280 nan 0.000 0.459 260 R N 1.113 121.786 120.500 0.287 0.000 2.515 260 R HA 0.456 4.796 4.340 0.000 0.000 0.278 260 R C -1.439 175.012 176.300 0.250 0.000 1.107 260 R CA -0.459 55.809 56.100 0.279 0.000 0.945 260 R CB 1.848 32.273 30.300 0.208 0.000 1.219 260 R HN 0.730 nan 8.270 nan 0.000 0.434 261 S N 2.733 118.611 115.700 0.298 0.000 2.510 261 S HA 0.056 4.526 4.470 0.000 0.000 0.279 261 S C 1.455 176.196 174.600 0.236 0.000 1.284 261 S CA -0.326 57.984 58.200 0.185 0.000 1.059 261 S CB 0.598 63.961 63.200 0.271 0.000 0.901 261 S HN 0.713 nan 8.310 nan 0.000 0.491 262 R N 3.643 124.145 120.500 0.003 0.000 2.148 262 R HA -0.023 4.317 4.340 0.000 0.000 0.227 262 R C -0.398 176.006 176.300 0.174 0.000 1.103 262 R CA 0.856 56.993 56.100 0.062 0.000 0.983 262 R CB -0.296 29.893 30.300 -0.184 0.000 0.874 262 R HN 0.549 nan 8.270 nan 0.000 0.451 263 Y N 1.396 121.738 120.300 0.071 0.000 2.352 263 Y HA 0.223 4.773 4.550 0.000 0.000 0.326 263 Y C 0.113 175.785 175.900 -0.380 0.000 1.166 263 Y CA -2.677 55.273 58.100 -0.250 0.000 1.182 263 Y CB 0.286 38.619 38.460 -0.212 0.000 1.216 263 Y HN -0.033 nan 8.280 nan 0.000 0.474 264 Y N -0.298 119.576 120.300 -0.709 0.000 2.426 264 Y HA 0.252 4.802 4.550 0.000 0.000 0.344 264 Y C 0.657 176.304 175.900 -0.422 0.000 1.256 264 Y CA -1.063 56.447 58.100 -0.982 0.000 1.451 264 Y CB 0.032 37.666 38.460 -1.376 0.000 1.342 264 Y HN 0.570 nan 8.280 nan 0.000 0.600 265 L N 0.536 121.612 121.223 -0.246 0.000 2.209 265 L HA 0.171 4.511 4.340 0.000 0.000 0.207 265 L C -0.066 176.531 176.870 -0.455 0.000 1.094 265 L CA 0.698 55.315 54.840 -0.373 0.000 0.790 265 L CB 0.007 41.883 42.059 -0.304 0.000 0.932 265 L HN 0.668 nan 8.230 nan 0.000 0.447 266 L N -1.766 119.011 121.223 -0.744 0.000 2.506 266 L HA 0.512 4.852 4.340 0.000 0.000 0.257 266 L C -0.776 175.532 176.870 -0.937 0.000 0.964 266 L CA 0.040 54.357 54.840 -0.872 0.000 0.836 266 L CB 2.445 43.699 42.059 -1.343 0.000 1.384 266 L HN -0.261 nan 8.230 nan 0.000 0.410 267 T N 3.006 117.094 114.554 -0.776 0.000 2.868 267 T HA 0.668 5.018 4.350 0.000 0.000 0.306 267 T C -2.945 171.521 174.700 -0.389 0.000 1.224 267 T CA -1.465 60.188 62.100 -0.744 0.000 1.012 267 T CB 2.142 70.191 68.868 -1.364 0.000 1.221 267 T HN 0.295 nan 8.240 nan 0.000 0.499 268 P HA 0.358 nan 4.420 nan 0.000 0.267 268 P C -0.220 176.993 177.300 -0.144 0.000 1.205 268 P CA 0.382 63.403 63.100 -0.132 0.000 0.765 268 P CB 0.526 32.199 31.700 -0.045 0.000 0.828 269 E N 0.401 120.507 120.200 -0.157 0.000 2.701 269 E HA 0.044 4.394 4.350 0.000 0.000 0.201 269 E C -0.012 176.488 176.600 -0.167 0.000 0.961 269 E CA -0.133 56.186 56.400 -0.134 0.000 1.659 269 E CB 0.240 29.873 29.700 -0.112 0.000 1.970 269 E HN 0.456 nan 8.360 nan 0.000 1.021 270 E N 1.485 121.511 120.200 -0.290 0.000 2.318 270 E HA 0.044 4.394 4.350 0.000 0.000 0.265 270 E C 0.502 176.864 176.600 -0.397 0.000 1.069 270 E CA 0.113 56.267 56.400 -0.411 0.000 0.893 270 E CB 1.270 30.470 29.700 -0.834 0.000 1.076 270 E HN 0.166 nan 8.360 nan 0.000 0.414 271 E N 1.316 121.366 120.200 -0.250 0.000 2.118 271 E HA -0.238 4.112 4.350 0.000 0.000 0.195 271 E C 1.494 178.059 176.600 -0.057 0.000 0.992 271 E CA 1.295 57.633 56.400 -0.103 0.000 0.804 271 E CB -0.152 29.541 29.700 -0.012 0.000 0.741 271 E HN 0.596 nan 8.360 nan 0.000 0.458 272 Y N -0.624 119.663 120.300 -0.021 0.000 2.616 272 Y HA 0.112 4.662 4.550 0.000 0.000 0.296 272 Y C 1.282 177.260 175.900 0.129 0.000 1.154 272 Y CA 0.637 58.714 58.100 -0.039 0.000 1.325 272 Y CB -0.170 38.069 38.460 -0.368 0.000 1.007 272 Y HN 0.021 nan 8.280 nan 0.000 0.542 273 E N 0.187 120.303 120.200 -0.141 0.000 2.330 273 E HA -0.003 4.347 4.350 0.000 0.000 0.200 273 E C 1.667 178.267 176.600 0.000 0.000 0.922 273 E CA 0.937 57.333 56.400 -0.007 0.000 0.935 273 E CB 0.187 29.828 29.700 -0.098 0.000 0.917 273 E HN 0.558 nan 8.360 nan 0.000 0.491 274 T N -1.557 112.970 114.554 -0.044 0.000 3.060 274 T HA 0.202 4.552 4.350 0.000 0.000 0.249 274 T C 0.503 175.201 174.700 -0.004 0.000 1.079 274 T CA -0.203 61.883 62.100 -0.024 0.000 1.013 274 T CB 0.316 69.156 68.868 -0.047 0.000 0.975 274 T HN -0.168 nan 8.240 nan 0.000 0.518 275 V N 0.677 120.604 119.914 0.022 0.000 2.638 275 V HA 0.839 4.959 4.120 0.000 0.000 0.306 275 V C 0.460 176.591 176.094 0.062 0.000 1.052 275 V CA -0.041 62.277 62.300 0.031 0.000 0.885 275 V CB 1.121 32.967 31.823 0.038 0.000 0.999 275 V HN 0.791 nan 8.190 nan 0.000 0.424 276 G N 2.373 111.185 108.800 0.019 0.000 2.350 276 G HA2 0.103 4.063 3.960 0.000 0.000 0.276 276 G HA3 0.103 4.063 3.960 0.000 0.000 0.276 276 G C -0.233 174.658 174.900 -0.015 0.000 1.313 276 G CA -0.018 45.086 45.100 0.007 0.000 0.903 276 G HN 0.523 nan 8.290 nan 0.000 0.490 277 F N 0.347 120.171 119.950 -0.209 0.000 2.091 277 F HA 0.189 4.716 4.527 0.000 0.000 0.299 277 F C 1.271 176.949 175.800 -0.204 0.000 1.103 277 F CA 2.219 60.085 58.000 -0.224 0.000 1.228 277 F CB 0.126 38.929 39.000 -0.328 0.000 0.984 277 F HN 0.242 nan 8.300 nan 0.000 0.477 278 V N 2.203 121.998 119.914 -0.199 0.000 2.385 278 V HA 0.292 4.412 4.120 0.000 0.000 0.277 278 V C -2.367 173.656 176.094 -0.119 0.000 1.012 278 V CA -1.871 60.287 62.300 -0.238 0.000 0.832 278 V CB 0.932 32.606 31.823 -0.248 0.000 1.028 278 V HN -0.074 nan 8.190 nan 0.000 0.436 279 P HA 0.181 nan 4.420 nan 0.000 0.267 279 P C 0.275 177.581 177.300 0.011 0.000 1.200 279 P CA 0.295 63.377 63.100 -0.030 0.000 0.772 279 P CB 0.254 31.932 31.700 -0.036 0.000 0.855 280 N N -0.585 118.135 118.700 0.032 0.000 2.780 280 N HA -0.108 4.632 4.740 0.000 0.000 0.247 280 N C -1.322 174.268 175.510 0.134 0.000 1.076 280 N CA 0.606 53.697 53.050 0.067 0.000 0.688 280 N CB -1.584 36.947 38.487 0.073 0.000 0.957 280 N HN 0.105 nan 8.380 nan 0.000 0.551 281 V N 0.497 120.479 119.914 0.114 0.000 2.525 281 V HA 0.571 4.691 4.120 0.000 0.000 0.299 281 V C 0.171 176.405 176.094 0.233 0.000 1.034 281 V CA -0.954 61.438 62.300 0.153 0.000 0.863 281 V CB 2.286 34.087 31.823 -0.037 0.000 0.999 281 V HN 0.138 nan 8.190 nan 0.000 0.423 282 V N 2.498 122.596 119.914 0.306 0.000 2.378 282 V HA 0.732 4.852 4.120 0.000 0.000 0.288 282 V C -1.123 175.297 176.094 0.544 0.000 1.016 282 V CA -0.577 61.970 62.300 0.411 0.000 0.840 282 V CB 1.460 33.352 31.823 0.114 0.000 0.994 282 V HN 0.681 nan 8.190 nan 0.000 0.431 283 F N 8.135 128.315 119.950 0.383 0.000 2.610 283 F HA 0.743 5.270 4.527 0.000 0.000 0.355 283 F C -2.615 173.297 175.800 0.187 0.000 1.140 283 F CA -2.414 55.734 58.000 0.247 0.000 1.037 283 F CB 2.541 41.603 39.000 0.103 0.000 1.287 283 F HN 0.444 nan 8.300 nan 0.000 0.457 284 P HA 0.169 nan 4.420 nan 0.000 0.281 284 P C -0.276 176.948 177.300 -0.126 0.000 1.252 284 P CA -0.059 62.857 63.100 -0.307 0.000 0.778 284 P CB 1.724 32.853 31.700 -0.951 0.000 0.895 285 C N 2.737 122.057 119.300 0.033 0.000 3.123 285 C HA 0.624 5.084 4.460 0.000 0.000 0.399 285 C C 0.936 175.945 174.990 0.031 0.000 1.320 285 C CA 0.456 59.527 59.018 0.089 0.000 1.949 285 C CB -0.016 27.801 27.740 0.129 0.000 2.692 285 C HN 0.699 nan 8.230 nan 0.000 0.623 286 A N 0.169 123.005 122.820 0.026 0.000 2.589 286 A HA 0.816 5.136 4.320 0.000 0.000 0.296 286 A C -1.456 176.160 177.584 0.054 0.000 1.062 286 A CA 0.250 52.304 52.037 0.028 0.000 0.686 286 A CB 0.649 19.649 19.000 0.001 0.000 1.282 286 A HN 0.612 nan 8.150 nan 0.000 0.404 287 A N 1.415 124.215 122.820 -0.032 0.000 2.393 287 A HA 0.767 5.087 4.320 0.000 0.000 0.306 287 A C -1.090 176.520 177.584 0.043 0.000 1.050 287 A CA -0.387 51.643 52.037 -0.012 0.000 0.724 287 A CB 0.887 19.825 19.000 -0.103 0.000 1.248 287 A HN 0.895 nan 8.150 nan 0.000 0.424 288 L N 1.194 122.502 121.223 0.143 0.000 2.317 288 L HA 0.622 4.962 4.340 0.000 0.000 0.281 288 L C -0.475 176.481 176.870 0.145 0.000 1.024 288 L CA -0.607 54.353 54.840 0.199 0.000 0.810 288 L CB 1.740 43.970 42.059 0.284 0.000 1.240 288 L HN 0.744 nan 8.230 nan 0.000 0.427 289 C N 2.269 121.661 119.300 0.154 0.000 2.397 289 C HA 0.358 4.818 4.460 0.000 0.000 0.325 289 C C -0.508 174.549 174.990 0.112 0.000 1.201 289 C CA -0.787 58.298 59.018 0.111 0.000 1.377 289 C CB 0.951 28.752 27.740 0.102 0.000 2.038 289 C HN 0.832 nan 8.230 nan 0.000 0.457 290 D N 3.933 124.370 120.400 0.061 0.000 2.393 290 D HA 0.412 5.052 4.640 0.000 0.000 0.232 290 D C 1.015 177.328 176.300 0.021 0.000 1.192 290 D CA 0.325 54.352 54.000 0.044 0.000 0.882 290 D CB 1.487 42.283 40.800 -0.006 0.000 1.038 290 D HN 0.715 nan 8.370 nan 0.000 0.499 291 A N 4.063 126.906 122.820 0.040 0.000 2.024 291 A HA -0.188 4.132 4.320 0.000 0.000 0.220 291 A C 1.786 179.365 177.584 -0.008 0.000 1.164 291 A CA 1.172 53.216 52.037 0.011 0.000 0.643 291 A CB -0.175 18.834 19.000 0.014 0.000 0.806 291 A HN 0.590 nan 8.150 nan 0.000 0.451 292 D N -0.815 119.583 120.400 -0.003 0.000 2.178 292 D HA -0.085 4.555 4.640 0.000 0.000 0.202 292 D C 1.973 178.264 176.300 -0.016 0.000 0.974 292 D CA 2.015 56.008 54.000 -0.011 0.000 0.841 292 D CB -0.038 40.758 40.800 -0.008 0.000 0.953 292 D HN 0.658 nan 8.370 nan 0.000 0.478 293 T N -5.132 109.409 114.554 -0.022 0.000 2.958 293 T HA 0.379 4.729 4.350 0.000 0.000 0.256 293 T C 1.613 176.352 174.700 0.064 0.000 0.983 293 T CA 0.652 62.747 62.100 -0.007 0.000 0.924 293 T CB 1.227 70.049 68.868 -0.077 0.000 1.136 293 T HN 0.115 nan 8.240 nan 0.000 0.506 294 G N 2.208 111.028 108.800 0.033 0.000 2.179 294 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 294 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 294 G C 0.152 175.059 174.900 0.012 0.000 0.977 294 G CA -0.151 45.005 45.100 0.094 0.000 0.641 294 G HN 0.681 nan 8.290 nan 0.000 0.533 295 R N -0.121 120.230 120.500 -0.249 0.000 2.489 295 R HA 0.418 4.758 4.340 0.000 0.000 0.287 295 R C -0.088 176.110 176.300 -0.171 0.000 1.053 295 R CA 0.084 55.810 56.100 -0.624 0.000 1.036 295 R CB 1.095 30.743 30.300 -1.087 0.000 0.966 295 R HN 0.107 nan 8.270 nan 0.000 0.432 296 V N 2.315 122.230 119.914 0.003 0.000 2.495 296 V HA 0.526 4.646 4.120 0.000 0.000 0.298 296 V C -0.285 175.936 176.094 0.212 0.000 1.031 296 V CA -0.819 61.538 62.300 0.095 0.000 0.871 296 V CB 1.819 33.669 31.823 0.045 0.000 0.988 296 V HN 0.888 nan 8.190 nan 0.000 0.432 297 A N 6.285 129.199 122.820 0.157 0.000 2.287 297 A HA 0.854 5.174 4.320 0.000 0.000 0.317 297 A C -0.700 176.803 177.584 -0.134 0.000 1.220 297 A CA -0.451 51.599 52.037 0.021 0.000 0.835 297 A CB 0.481 19.531 19.000 0.084 0.000 1.180 297 A HN 0.772 nan 8.150 nan 0.000 0.500 298 I N 2.652 123.058 120.570 -0.274 0.000 2.339 298 I HA 0.256 4.426 4.170 0.000 0.000 0.290 298 I C -1.033 174.948 176.117 -0.227 0.000 0.994 298 I CA -0.494 60.701 61.300 -0.174 0.000 1.191 298 I CB 1.042 38.956 38.000 -0.143 0.000 1.343 298 I HN 0.602 nan 8.210 nan 0.000 0.458 299 Y N 6.625 126.884 120.300 -0.069 0.000 2.316 299 Y HA 0.362 4.912 4.550 0.000 0.000 0.331 299 Y C -0.169 175.756 175.900 0.041 0.000 1.083 299 Y CA -0.226 57.840 58.100 -0.057 0.000 1.206 299 Y CB 0.640 39.045 38.460 -0.091 0.000 1.195 299 Y HN 0.431 nan 8.280 nan 0.000 0.497 300 Y N -0.389 119.967 120.300 0.093 0.000 2.524 300 Y HA 0.822 5.373 4.550 0.000 0.000 0.347 300 Y C -0.146 175.894 175.900 0.233 0.000 1.005 300 Y CA -2.298 55.885 58.100 0.137 0.000 1.025 300 Y CB 0.889 39.428 38.460 0.131 0.000 1.275 300 Y HN 0.702 nan 8.280 nan 0.000 0.460 301 G N 1.103 110.143 108.800 0.400 0.000 2.380 301 G HA2 0.517 4.477 3.960 0.000 0.000 0.262 301 G HA3 0.517 4.477 3.960 0.000 0.000 0.262 301 G C -0.984 174.171 174.900 0.425 0.000 1.243 301 G CA -0.259 45.062 45.100 0.368 0.000 0.865 301 G HN 1.091 nan 8.290 nan 0.000 0.513 302 A N 2.116 125.130 122.820 0.324 0.000 2.304 302 A HA 0.749 5.069 4.320 0.000 0.000 0.314 302 A C 0.993 178.722 177.584 0.243 0.000 1.187 302 A CA 0.353 52.618 52.037 0.381 0.000 0.810 302 A CB 0.816 20.117 19.000 0.503 0.000 1.183 302 A HN 2.603 nan 8.150 nan 0.000 0.487 303 A N 3.084 125.991 122.820 0.145 0.000 2.798 303 A HA -0.155 4.165 4.320 0.000 0.000 0.282 303 A C 0.517 177.998 177.584 -0.172 0.000 1.464 303 A CA 1.352 53.396 52.037 0.011 0.000 0.844 303 A CB -2.285 16.755 19.000 0.066 0.000 1.006 303 A HN 1.654 nan 8.150 nan 0.000 0.577 304 D N -3.181 117.037 120.400 -0.304 0.000 2.737 304 D HA -0.172 4.469 4.640 0.000 0.000 0.233 304 D C 0.856 176.432 176.300 -1.207 0.000 1.155 304 D CA 2.087 55.464 54.000 -1.039 0.000 0.667 304 D CB -1.498 38.822 40.800 -0.800 0.000 1.060 304 D HN 0.853 nan 8.370 nan 0.000 0.427 305 T N -2.610 111.584 114.554 -0.599 0.000 3.048 305 T HA 0.111 4.461 4.350 0.000 0.000 0.254 305 T C 0.189 174.580 174.700 -0.515 0.000 0.942 305 T CA 0.104 61.847 62.100 -0.595 0.000 0.931 305 T CB 0.597 69.068 68.868 -0.661 0.000 1.220 305 T HN 0.299 nan 8.240 nan 0.000 0.503 306 H N -0.463 118.642 119.070 0.059 0.000 2.946 306 H HA 0.712 5.268 4.556 0.000 0.000 0.365 306 H C -1.175 174.197 175.328 0.074 0.000 1.197 306 H CA -0.903 55.178 56.048 0.056 0.000 1.131 306 H CB 1.563 31.332 29.762 0.012 0.000 1.849 306 H HN -0.098 nan 8.280 nan 0.000 0.555 307 V N 1.079 121.079 119.914 0.143 0.000 2.427 307 V HA 0.738 4.858 4.120 0.000 0.000 0.286 307 V C -0.016 176.009 176.094 -0.114 0.000 1.034 307 V CA -0.398 61.924 62.300 0.037 0.000 0.893 307 V CB 0.931 32.795 31.823 0.068 0.000 0.982 307 V HN 0.935 nan 8.190 nan 0.000 0.452 308 A N 5.012 127.614 122.820 -0.364 0.000 2.527 308 A HA 0.944 5.264 4.320 0.000 0.000 0.293 308 A C -1.313 175.894 177.584 -0.629 0.000 1.117 308 A CA -0.668 51.017 52.037 -0.588 0.000 0.723 308 A CB 1.585 20.040 19.000 -0.910 0.000 1.313 308 A HN 0.727 nan 8.150 nan 0.000 0.411 309 L N 0.555 121.531 121.223 -0.411 0.000 2.346 309 L HA 0.793 5.133 4.340 0.000 0.000 0.274 309 L C 0.206 176.848 176.870 -0.380 0.000 1.007 309 L CA -0.506 54.013 54.840 -0.535 0.000 0.818 309 L CB 2.069 43.631 42.059 -0.829 0.000 1.284 309 L HN 0.923 nan 8.230 nan 0.000 0.424 310 A N 2.396 124.918 122.820 -0.497 0.000 2.413 310 A HA 0.902 5.222 4.320 0.000 0.000 0.307 310 A C -1.517 175.474 177.584 -0.988 0.000 1.087 310 A CA -0.355 51.341 52.037 -0.569 0.000 0.750 310 A CB 1.231 20.143 19.000 -0.148 0.000 1.296 310 A HN 0.444 nan 8.150 nan 0.000 0.423 311 F N 0.006 119.507 119.950 -0.749 0.000 2.577 311 F HA 0.843 5.370 4.527 0.000 0.000 0.318 311 F C 0.757 175.719 175.800 -1.397 0.000 1.065 311 F CA -0.094 57.302 58.000 -1.006 0.000 0.929 311 F CB 2.731 40.907 39.000 -1.372 0.000 1.237 311 F HN 0.974 nan 8.300 nan 0.000 0.468 312 G N 0.002 108.455 108.800 -0.579 0.000 2.506 312 G HA2 0.457 4.417 3.960 0.000 0.000 0.292 312 G HA3 0.457 4.417 3.960 0.000 0.000 0.292 312 G C -2.537 172.358 174.900 -0.007 0.000 1.425 312 G CA -0.752 44.084 45.100 -0.441 0.000 0.788 312 G HN 0.355 nan 8.290 nan 0.000 0.490 313 Y N 0.027 120.482 120.300 0.259 0.000 2.323 313 Y HA 0.383 4.933 4.550 0.000 0.000 0.331 313 Y C 1.654 177.631 175.900 0.128 0.000 1.092 313 Y CA -0.352 57.865 58.100 0.195 0.000 1.150 313 Y CB 1.967 40.554 38.460 0.213 0.000 1.200 313 Y HN 0.487 nan 8.280 nan 0.000 0.472 314 I N 2.202 122.907 120.570 0.225 0.000 2.264 314 I HA -0.310 3.860 4.170 0.000 0.000 0.248 314 I C 2.121 178.337 176.117 0.166 0.000 1.111 314 I CA 2.020 63.416 61.300 0.159 0.000 1.382 314 I CB -0.258 37.812 38.000 0.116 0.000 1.060 314 I HN 0.846 nan 8.210 nan 0.000 0.418 315 D N -0.268 120.237 120.400 0.176 0.000 2.178 315 D HA -0.231 4.409 4.640 0.000 0.000 0.202 315 D C 1.694 178.085 176.300 0.151 0.000 0.974 315 D CA 1.330 55.409 54.000 0.132 0.000 0.841 315 D CB -0.531 40.325 40.800 0.092 0.000 0.953 315 D HN 0.550 nan 8.370 nan 0.000 0.478 316 E N 0.283 120.609 120.200 0.209 0.000 2.112 316 E HA 0.018 4.368 4.350 0.000 0.000 0.190 316 E C 2.476 179.215 176.600 0.232 0.000 0.979 316 E CA 0.260 56.795 56.400 0.226 0.000 0.814 316 E CB 0.119 29.995 29.700 0.294 0.000 0.762 316 E HN 0.354 nan 8.360 nan 0.000 0.460 317 I N 0.665 121.357 120.570 0.204 0.000 2.202 317 I HA -0.242 3.928 4.170 0.000 0.000 0.242 317 I C 2.355 178.607 176.117 0.224 0.000 1.091 317 I CA 0.750 62.161 61.300 0.185 0.000 1.368 317 I CB -0.233 37.846 38.000 0.132 0.000 1.058 317 I HN -0.019 nan 8.210 nan 0.000 0.410 318 V N 0.914 120.932 119.914 0.172 0.000 2.332 318 V HA -0.338 3.782 4.120 0.000 0.000 0.248 318 V C 1.978 178.126 176.094 0.091 0.000 1.055 318 V CA 2.319 64.697 62.300 0.131 0.000 1.038 318 V CB -0.632 31.250 31.823 0.098 0.000 0.651 318 V HN 0.401 nan 8.190 nan 0.000 0.450 319 D N -1.033 119.432 120.400 0.109 0.000 2.144 319 D HA -0.184 4.456 4.640 0.000 0.000 0.199 319 D C 1.852 178.215 176.300 0.106 0.000 0.984 319 D CA 1.196 55.239 54.000 0.073 0.000 0.834 319 D CB -0.164 40.695 40.800 0.098 0.000 0.955 319 D HN 0.446 nan 8.370 nan 0.000 0.465 320 F N 0.555 120.533 119.950 0.047 0.000 2.075 320 F HA -0.208 4.319 4.527 0.000 0.000 0.297 320 F C 2.061 177.891 175.800 0.049 0.000 1.113 320 F CA 1.054 59.090 58.000 0.062 0.000 1.218 320 F CB -0.401 38.655 39.000 0.092 0.000 0.984 320 F HN -0.175 nan 8.300 nan 0.000 0.472 321 V N 0.938 121.009 119.914 0.263 0.000 2.282 321 V HA -0.376 3.744 4.120 0.000 0.000 0.249 321 V C 2.379 178.468 176.094 -0.008 0.000 1.057 321 V CA 2.507 64.901 62.300 0.157 0.000 1.032 321 V CB -0.795 31.170 31.823 0.237 0.000 0.645 321 V HN 0.317 nan 8.190 nan 0.000 0.447 322 K N -0.300 120.015 120.400 -0.142 0.000 2.025 322 K HA -0.186 4.135 4.320 0.000 0.000 0.207 322 K C 2.407 178.905 176.600 -0.170 0.000 1.049 322 K CA 1.613 57.682 56.287 -0.363 0.000 0.933 322 K CB -0.295 31.835 32.500 -0.617 0.000 0.714 322 K HN 0.309 nan 8.250 nan 0.000 0.438 323 R N 1.031 121.441 120.500 -0.150 0.000 2.120 323 R HA -0.072 4.268 4.340 0.000 0.000 0.234 323 R C 0.879 177.070 176.300 -0.181 0.000 1.123 323 R CA 1.325 57.346 56.100 -0.132 0.000 0.975 323 R CB 0.072 30.306 30.300 -0.110 0.000 0.866 323 R HN 0.161 nan 8.270 nan 0.000 0.446 324 N N 0.374 118.901 118.700 -0.288 0.000 2.251 324 N HA 0.021 4.761 4.740 0.000 0.000 0.217 324 N C -0.325 175.048 175.510 -0.228 0.000 1.124 324 N CA 0.023 52.851 53.050 -0.370 0.000 0.843 324 N CB 0.896 38.975 38.487 -0.680 0.000 1.024 324 N HN 0.047 nan 8.380 nan 0.000 0.501 325 S N 0.000 115.652 115.700 -0.080 0.000 2.498 325 S HA 0.000 4.470 4.470 0.000 0.000 0.327 325 S CA 0.000 58.222 58.200 0.037 0.000 1.107 325 S CB 0.000 63.329 63.200 0.216 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517