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 2uwf_1_A DATA FIRST_RESID 11 DATA SEQUENCE NQPFAWQVAS LSERYQEQFD IGAAVEPYQL EGRQAQILKH HYNSLVAENA DATA SEQUENCE MKPVSLQPRE GEWNWEGADK IVEFARKHNM ELRFHTLVWH SQVPEWFFID DATA SEQUENCE ENGNRMVDET DPEKRKANKQ LLLERMENHI KTVVERYKDD VTSWDVVNEV DATA SEQUENCE IDDDGGLRES EWYQITGTDY IKVAFETARK YGGEEAKLYI NDYNTEVPSK DATA SEQUENCE RDDLYNLVKD LLEQGVPIDG VGHQSHIQIG WPSIEDTRAS FEKFTSLGLD DATA SEQUENCE NQVTELDMSL YGWPPTGAYT SYDDIPEELF QAQADRYDQL FELYEELSAT DATA SEQUENCE ISSVTFWGIA DNHTWLDDRA REYNNGVGVD APFVFDHNYR VKPAYWRIID DATA SEQUENCE HHHHHH 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.450 175.510 -0.099 0.000 1.280 11 N CA 0.000 53.014 53.050 -0.060 0.000 0.885 11 N CB 0.000 38.444 38.487 -0.071 0.000 1.341 12 Q N 2.460 122.191 119.800 -0.115 0.000 2.312 12 Q HA 0.473 4.811 4.340 -0.002 0.000 0.236 12 Q C -1.944 173.879 176.000 -0.294 0.000 0.965 12 Q CA -1.481 54.266 55.803 -0.094 0.000 0.894 12 Q CB 0.810 29.547 28.738 -0.000 0.000 1.225 12 Q HN 0.406 nan 8.270 nan 0.000 0.478 13 P HA -0.012 nan 4.420 nan 0.000 0.273 13 P C -0.987 175.925 177.300 -0.647 0.000 1.250 13 P CA 0.114 62.967 63.100 -0.412 0.000 0.793 13 P CB 0.452 32.049 31.700 -0.172 0.000 1.011 14 F N -0.469 119.140 119.950 -0.569 0.000 2.418 14 F HA 0.268 4.794 4.527 -0.002 0.000 0.341 14 F C 2.049 177.236 175.800 -1.022 0.000 1.120 14 F CA -0.343 57.055 58.000 -1.002 0.000 1.232 14 F CB 0.164 38.032 39.000 -1.887 0.000 1.175 14 F HN 0.341 nan 8.300 nan 0.000 0.569 15 A N 2.740 125.112 122.820 -0.746 0.000 1.986 15 A HA -0.227 4.091 4.320 -0.002 0.000 0.220 15 A C 1.679 178.936 177.584 -0.546 0.000 1.171 15 A CA 1.873 53.490 52.037 -0.700 0.000 0.640 15 A CB -1.244 17.077 19.000 -1.131 0.000 0.811 15 A HN 1.006 nan 8.150 nan 0.000 0.451 16 W N -0.961 120.127 121.300 -0.352 0.000 2.937 16 W HA 0.189 4.847 4.660 -0.002 0.000 0.245 16 W C 1.238 177.547 176.519 -0.350 0.000 1.306 16 W CA 0.713 57.790 57.345 -0.447 0.000 1.470 16 W CB -0.311 28.997 29.460 -0.254 0.000 1.132 16 W HN 0.340 nan 8.180 nan 0.000 0.675 17 Q N 1.156 120.741 119.800 -0.359 0.000 2.247 17 Q HA 0.152 4.491 4.340 -0.002 0.000 0.204 17 Q C 0.304 176.243 176.000 -0.102 0.000 0.872 17 Q CA -0.026 55.694 55.803 -0.139 0.000 0.951 17 Q CB 0.696 29.353 28.738 -0.135 0.000 1.099 17 Q HN 0.279 nan 8.270 nan 0.000 0.501 18 V N -3.938 115.857 119.914 -0.199 0.000 3.126 18 V HA 0.871 4.990 4.120 -0.002 0.000 0.314 18 V C -0.275 175.897 176.094 0.130 0.000 1.138 18 V CA -1.461 60.812 62.300 -0.046 0.000 1.034 18 V CB 1.284 32.953 31.823 -0.258 0.000 1.075 18 V HN 0.019 nan 8.190 nan 0.000 0.442 19 A N 1.324 124.308 122.820 0.274 0.000 2.483 19 A HA 0.494 4.812 4.320 -0.002 0.000 0.238 19 A C 0.702 178.529 177.584 0.404 0.000 1.070 19 A CA 0.728 52.941 52.037 0.293 0.000 0.770 19 A CB 0.046 19.166 19.000 0.200 0.000 1.008 19 A HN 1.641 nan 8.150 nan 0.000 0.497 20 S N 1.284 117.135 115.700 0.251 0.000 2.533 20 S HA 0.197 4.665 4.470 -0.002 0.000 0.282 20 S C 1.235 176.000 174.600 0.276 0.000 1.304 20 S CA -0.474 57.851 58.200 0.208 0.000 1.063 20 S CB -0.231 62.938 63.200 -0.051 0.000 0.881 20 S HN 0.539 nan 8.310 nan 0.000 0.493 21 L N 4.475 125.973 121.223 0.458 0.000 2.056 21 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 21 L C 2.849 179.863 176.870 0.240 0.000 1.078 21 L CA 1.558 56.552 54.840 0.256 0.000 0.749 21 L CB -0.763 41.400 42.059 0.172 0.000 0.901 21 L HN 0.879 nan 8.230 nan 0.000 0.433 22 S N -0.718 115.093 115.700 0.186 0.000 2.382 22 S HA -0.191 4.278 4.470 -0.002 0.000 0.228 22 S C 1.690 176.353 174.600 0.104 0.000 1.027 22 S CA 1.096 59.401 58.200 0.175 0.000 0.991 22 S CB -0.375 62.908 63.200 0.137 0.000 0.823 22 S HN 0.477 nan 8.310 nan 0.000 0.469 23 E N 1.060 121.287 120.200 0.044 0.000 2.107 23 E HA -0.080 4.269 4.350 -0.002 0.000 0.191 23 E C 2.260 178.817 176.600 -0.073 0.000 0.982 23 E CA 0.827 57.220 56.400 -0.012 0.000 0.809 23 E CB -0.171 29.512 29.700 -0.029 0.000 0.756 23 E HN 0.414 nan 8.360 nan 0.000 0.459 24 R N 0.739 121.159 120.500 -0.134 0.000 2.117 24 R HA -0.178 4.160 4.340 -0.002 0.000 0.243 24 R C 0.954 176.903 176.300 -0.586 0.000 1.143 24 R CA 1.570 57.433 56.100 -0.395 0.000 0.968 24 R CB -0.438 29.542 30.300 -0.533 0.000 0.863 24 R HN 0.216 nan 8.270 nan 0.000 0.444 25 Y N 0.053 120.307 120.300 -0.075 0.000 2.571 25 Y HA 0.344 4.893 4.550 -0.002 0.000 0.275 25 Y C 0.027 175.790 175.900 -0.228 0.000 1.179 25 Y CA -0.601 57.364 58.100 -0.225 0.000 1.242 25 Y CB -0.171 38.130 38.460 -0.265 0.000 1.126 25 Y HN 0.047 nan 8.280 nan 0.000 0.524 26 Q N 1.406 121.182 119.800 -0.040 0.000 2.283 26 Q HA -0.062 4.276 4.340 -0.002 0.000 0.301 26 Q C 0.689 176.655 176.000 -0.058 0.000 1.063 26 Q CA 1.119 56.904 55.803 -0.030 0.000 0.952 26 Q CB 0.160 28.882 28.738 -0.027 0.000 1.166 26 Q HN 0.333 nan 8.270 nan 0.000 0.381 27 E N 1.436 121.612 120.200 -0.040 0.000 4.028 27 E HA -0.317 4.032 4.350 -0.002 0.000 0.343 27 E C 0.301 176.861 176.600 -0.066 0.000 0.700 27 E CA 1.643 58.021 56.400 -0.037 0.000 1.288 27 E CB -0.815 28.865 29.700 -0.033 0.000 1.677 27 E HN 0.842 nan 8.360 nan 0.000 0.424 28 Q N -1.164 118.541 119.800 -0.159 0.000 2.581 28 Q HA 0.284 4.623 4.340 -0.002 0.000 0.222 28 Q C 0.287 176.166 176.000 -0.202 0.000 0.904 28 Q CA 1.112 56.751 55.803 -0.273 0.000 0.923 28 Q CB 0.776 29.198 28.738 -0.527 0.000 1.117 28 Q HN 0.208 nan 8.270 nan 0.000 0.618 29 F N -1.577 118.420 119.950 0.078 0.000 2.708 29 F HA 0.400 4.926 4.527 -0.002 0.000 0.309 29 F C -1.493 174.344 175.800 0.061 0.000 1.120 29 F CA -1.710 56.298 58.000 0.013 0.000 0.978 29 F CB 0.486 39.427 39.000 -0.098 0.000 1.283 29 F HN -0.280 nan 8.300 nan 0.000 0.439 30 D N 2.076 122.638 120.400 0.271 0.000 2.400 30 D HA 0.341 4.979 4.640 -0.002 0.000 0.238 30 D C -0.159 176.315 176.300 0.290 0.000 1.157 30 D CA 0.328 54.461 54.000 0.222 0.000 0.889 30 D CB 0.951 41.836 40.800 0.142 0.000 1.199 30 D HN 0.409 nan 8.370 nan 0.000 0.436 31 I N 1.560 122.310 120.570 0.299 0.000 2.411 31 I HA 0.372 4.541 4.170 -0.002 0.000 0.284 31 I C 0.757 177.144 176.117 0.451 0.000 1.012 31 I CA -0.396 61.126 61.300 0.370 0.000 1.119 31 I CB 0.925 39.160 38.000 0.391 0.000 1.261 31 I HN 0.211 nan 8.210 nan 0.000 0.448 32 G N 4.293 113.334 108.800 0.401 0.000 2.511 32 G HA2 0.832 4.791 3.960 -0.002 0.000 0.318 32 G HA3 0.832 4.791 3.960 -0.002 0.000 0.318 32 G C -1.302 173.730 174.900 0.220 0.000 1.210 32 G CA -0.566 44.717 45.100 0.304 0.000 0.969 32 G HN 0.694 nan 8.290 nan 0.000 0.484 33 A N -0.575 122.150 122.820 -0.158 0.000 2.435 33 A HA 0.859 5.177 4.320 -0.002 0.000 0.304 33 A C 0.026 177.423 177.584 -0.311 0.000 1.064 33 A CA -0.120 51.699 52.037 -0.364 0.000 0.727 33 A CB 1.528 19.950 19.000 -0.963 0.000 1.284 33 A HN 1.917 nan 8.150 nan 0.000 0.415 34 A N 0.929 123.535 122.820 -0.356 0.000 2.363 34 A HA 0.636 4.955 4.320 -0.002 0.000 0.270 34 A C 0.247 177.503 177.584 -0.547 0.000 1.121 34 A CA 0.241 51.917 52.037 -0.602 0.000 0.800 34 A CB -0.107 18.105 19.000 -1.313 0.000 1.052 34 A HN 2.228 nan 8.150 nan 0.000 0.493 35 V N -0.362 119.256 119.914 -0.493 0.000 3.130 35 V HA 0.768 4.887 4.120 -0.002 0.000 0.310 35 V C -0.721 175.104 176.094 -0.449 0.000 1.158 35 V CA -0.992 61.025 62.300 -0.472 0.000 1.029 35 V CB 2.002 33.556 31.823 -0.448 0.000 1.057 35 V HN 0.814 nan 8.190 nan 0.000 0.436 36 E N 1.901 121.759 120.200 -0.569 0.000 2.221 36 E HA 0.447 4.795 4.350 -0.002 0.000 0.268 36 E C -2.221 174.015 176.600 -0.606 0.000 0.933 36 E CA -1.923 54.113 56.400 -0.607 0.000 0.809 36 E CB 2.191 31.304 29.700 -0.979 0.000 1.190 36 E HN 0.493 nan 8.360 nan 0.000 0.406 37 P HA -0.189 nan 4.420 nan 0.000 0.217 37 P C 1.105 178.277 177.300 -0.212 0.000 1.151 37 P CA 1.570 64.533 63.100 -0.228 0.000 0.849 37 P CB -0.150 31.517 31.700 -0.055 0.000 0.787 38 Y N -1.173 119.070 120.300 -0.095 0.000 2.583 38 Y HA 0.082 4.631 4.550 -0.002 0.000 0.293 38 Y C 1.587 177.413 175.900 -0.123 0.000 1.157 38 Y CA 0.275 58.326 58.100 -0.082 0.000 1.315 38 Y CB -1.769 36.667 38.460 -0.040 0.000 1.021 38 Y HN 0.033 nan 8.280 nan 0.000 0.536 39 Q N 0.733 120.295 119.800 -0.397 0.000 2.403 39 Q HA 0.228 4.566 4.340 -0.002 0.000 0.203 39 Q C 0.613 176.418 176.000 -0.326 0.000 0.932 39 Q CA 0.100 55.720 55.803 -0.304 0.000 0.945 39 Q CB 0.142 28.611 28.738 -0.449 0.000 1.045 39 Q HN 0.568 nan 8.270 nan 0.000 0.511 40 L N 0.996 122.009 121.223 -0.350 0.000 2.888 40 L HA 0.221 4.559 4.340 -0.002 0.000 0.237 40 L C -0.294 176.454 176.870 -0.204 0.000 1.288 40 L CA 0.097 54.645 54.840 -0.487 0.000 1.110 40 L CB 0.000 41.698 42.059 -0.602 0.000 1.441 40 L HN 0.066 nan 8.230 nan 0.000 0.474 41 E N -1.041 119.076 120.200 -0.139 0.000 2.429 41 E HA 0.696 5.044 4.350 -0.002 0.000 0.276 41 E C 0.328 176.864 176.600 -0.106 0.000 0.953 41 E CA 0.219 56.578 56.400 -0.068 0.000 0.787 41 E CB 1.847 31.528 29.700 -0.031 0.000 1.307 41 E HN 0.109 nan 8.360 nan 0.000 0.458 42 G N 1.174 109.905 108.800 -0.115 0.000 2.566 42 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.280 42 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.280 42 G C 0.666 175.400 174.900 -0.277 0.000 1.225 42 G CA 0.372 45.364 45.100 -0.180 0.000 0.966 42 G HN 0.424 nan 8.290 nan 0.000 0.560 43 R N 0.254 120.527 120.500 -0.378 0.000 2.096 43 R HA -0.045 4.294 4.340 -0.002 0.000 0.235 43 R C 2.809 178.813 176.300 -0.493 0.000 1.127 43 R CA 2.137 57.893 56.100 -0.572 0.000 0.968 43 R CB -0.882 28.973 30.300 -0.742 0.000 0.861 43 R HN 0.778 nan 8.270 nan 0.000 0.440 44 Q N -0.012 119.537 119.800 -0.417 0.000 2.079 44 Q HA 0.005 4.344 4.340 -0.002 0.000 0.200 44 Q C 2.145 178.010 176.000 -0.224 0.000 0.974 44 Q CA 1.503 57.115 55.803 -0.319 0.000 0.840 44 Q CB -0.169 28.442 28.738 -0.211 0.000 0.898 44 Q HN 0.345 nan 8.270 nan 0.000 0.430 45 A N 0.937 123.638 122.820 -0.200 0.000 1.933 45 A HA -0.282 4.037 4.320 -0.002 0.000 0.218 45 A C 2.004 179.566 177.584 -0.037 0.000 1.175 45 A CA 1.648 53.628 52.037 -0.095 0.000 0.628 45 A CB -0.546 18.440 19.000 -0.024 0.000 0.814 45 A HN 0.399 nan 8.150 nan 0.000 0.444 46 Q N -0.668 119.054 119.800 -0.130 0.000 2.046 46 Q HA -0.148 4.191 4.340 -0.002 0.000 0.200 46 Q C 1.904 177.889 176.000 -0.025 0.000 0.975 46 Q CA 1.482 57.214 55.803 -0.118 0.000 0.836 46 Q CB -0.173 28.414 28.738 -0.251 0.000 0.896 46 Q HN 0.537 nan 8.270 nan 0.000 0.428 47 I N 1.158 121.699 120.570 -0.049 0.000 2.163 47 I HA -0.311 3.858 4.170 -0.002 0.000 0.243 47 I C 2.374 178.608 176.117 0.195 0.000 1.085 47 I CA 1.289 62.599 61.300 0.017 0.000 1.347 47 I CB -1.365 36.559 38.000 -0.126 0.000 1.044 47 I HN 0.340 nan 8.210 nan 0.000 0.408 48 L N 0.199 121.524 121.223 0.170 0.000 1.989 48 L HA -0.266 4.073 4.340 -0.002 0.000 0.211 48 L C 2.561 179.605 176.870 0.290 0.000 1.071 48 L CA 1.667 56.690 54.840 0.305 0.000 0.749 48 L CB -0.592 41.552 42.059 0.142 0.000 0.890 48 L HN 0.164 nan 8.230 nan 0.000 0.431 49 K N -1.407 119.073 120.400 0.133 0.000 2.097 49 K HA -0.206 4.113 4.320 -0.002 0.000 0.206 49 K C 2.255 178.866 176.600 0.018 0.000 1.049 49 K CA 1.037 57.334 56.287 0.016 0.000 0.933 49 K CB -0.226 32.196 32.500 -0.130 0.000 0.717 49 K HN 0.288 nan 8.250 nan 0.000 0.442 50 H N -0.597 118.427 119.070 -0.078 0.000 2.403 50 H HA -0.022 4.532 4.556 -0.002 0.000 0.298 50 H C 1.254 176.394 175.328 -0.314 0.000 1.059 50 H CA 1.445 57.358 56.048 -0.225 0.000 1.363 50 H CB 0.476 30.044 29.762 -0.325 0.000 1.410 50 H HN 0.290 nan 8.280 nan 0.000 0.528 51 H N -1.907 117.234 119.070 0.118 0.000 3.017 51 H HA 0.104 4.659 4.556 -0.002 0.000 0.255 51 H C -0.289 174.852 175.328 -0.311 0.000 0.990 51 H CA 0.054 56.033 56.048 -0.115 0.000 1.205 51 H CB 0.696 30.257 29.762 -0.336 0.000 1.460 51 H HN 0.184 nan 8.280 nan 0.000 0.478 52 Y N 1.456 121.903 120.300 0.244 0.000 2.468 52 Y HA 0.179 4.728 4.550 -0.002 0.000 0.342 52 Y C 0.770 176.755 175.900 0.142 0.000 1.021 52 Y CA -1.004 57.218 58.100 0.203 0.000 1.079 52 Y CB 1.102 39.668 38.460 0.177 0.000 1.226 52 Y HN 0.035 nan 8.280 nan 0.000 0.460 53 N N -0.643 118.222 118.700 0.275 0.000 2.238 53 N HA 0.236 4.974 4.740 -0.002 0.000 0.235 53 N C -0.712 174.893 175.510 0.159 0.000 1.209 53 N CA -0.195 52.962 53.050 0.178 0.000 0.879 53 N CB 1.243 39.807 38.487 0.127 0.000 1.136 53 N HN 0.336 nan 8.380 nan 0.000 0.517 54 S N -0.483 115.330 115.700 0.189 0.000 2.565 54 S HA 0.767 5.235 4.470 -0.002 0.000 0.269 54 S C -2.316 172.334 174.600 0.084 0.000 1.153 54 S CA -0.596 57.675 58.200 0.119 0.000 0.835 54 S CB 0.903 64.163 63.200 0.099 0.000 1.122 54 S HN 0.089 nan 8.310 nan 0.000 0.462 55 L N 2.183 123.417 121.223 0.018 0.000 2.518 55 L HA 0.914 5.253 4.340 -0.002 0.000 0.257 55 L C -1.201 175.620 176.870 -0.082 0.000 0.980 55 L CA -0.459 54.353 54.840 -0.046 0.000 0.837 55 L CB 1.921 43.972 42.059 -0.014 0.000 1.410 55 L HN 0.642 nan 8.230 nan 0.000 0.410 56 V N 1.320 121.150 119.914 -0.140 0.000 3.048 56 V HA 0.876 4.995 4.120 -0.002 0.000 0.303 56 V C -1.102 174.860 176.094 -0.222 0.000 1.214 56 V CA -0.223 61.992 62.300 -0.142 0.000 0.984 56 V CB 2.227 34.012 31.823 -0.063 0.000 1.054 56 V HN 1.035 nan 8.190 nan 0.000 0.430 57 A N 3.385 126.093 122.820 -0.187 0.000 2.347 57 A HA 0.417 4.736 4.320 -0.002 0.000 0.287 57 A C 0.924 178.408 177.584 -0.167 0.000 1.199 57 A CA 0.497 52.421 52.037 -0.189 0.000 0.851 57 A CB 0.419 19.333 19.000 -0.142 0.000 1.118 57 A HN 1.078 nan 8.150 nan 0.000 0.525 58 E N 2.351 122.355 120.200 -0.326 0.000 2.097 58 E HA -0.214 4.135 4.350 -0.002 0.000 0.196 58 E C 0.717 177.377 176.600 0.100 0.000 1.000 58 E CA 1.895 58.075 56.400 -0.366 0.000 0.804 58 E CB 0.083 29.545 29.700 -0.398 0.000 0.740 58 E HN 0.816 nan 8.360 nan 0.000 0.454 59 N N -1.957 116.798 118.700 0.093 0.000 2.149 59 N HA 0.100 4.839 4.740 -0.002 0.000 0.229 59 N C 1.118 176.710 175.510 0.136 0.000 1.284 59 N CA 0.621 53.783 53.050 0.186 0.000 0.864 59 N CB 0.417 39.017 38.487 0.189 0.000 1.169 59 N HN 0.067 nan 8.380 nan 0.000 0.478 60 A N 0.814 123.675 122.820 0.069 0.000 2.125 60 A HA 0.034 4.353 4.320 -0.002 0.000 0.219 60 A C 1.737 179.381 177.584 0.101 0.000 1.156 60 A CA 1.070 53.154 52.037 0.078 0.000 0.671 60 A CB -0.297 18.726 19.000 0.038 0.000 0.794 60 A HN 0.183 nan 8.150 nan 0.000 0.459 61 M N -0.313 119.304 119.600 0.029 0.000 2.347 61 M HA 0.114 4.593 4.480 -0.002 0.000 0.302 61 M C 0.292 176.610 176.300 0.030 0.000 1.051 61 M CA -0.142 55.141 55.300 -0.028 0.000 0.988 61 M CB 0.383 32.676 32.600 -0.513 0.000 1.475 61 M HN 0.353 nan 8.290 nan 0.000 0.530 62 K N 0.509 120.968 120.400 0.098 0.000 2.219 62 K HA 0.271 4.590 4.320 -0.002 0.000 0.258 62 K C -2.307 174.448 176.600 0.259 0.000 1.008 62 K CA -1.193 55.186 56.287 0.153 0.000 0.928 62 K CB 0.398 33.013 32.500 0.191 0.000 0.983 62 K HN -0.247 nan 8.250 nan 0.000 0.484 63 P HA -0.207 nan 4.420 nan 0.000 0.215 63 P C 1.573 179.001 177.300 0.212 0.000 1.153 63 P CA 0.734 63.967 63.100 0.222 0.000 0.853 63 P CB 0.039 31.707 31.700 -0.053 0.000 0.788 64 V N -0.867 119.134 119.914 0.146 0.000 2.594 64 V HA -0.202 3.917 4.120 -0.002 0.000 0.253 64 V C 1.967 178.140 176.094 0.132 0.000 1.069 64 V CA 2.472 64.848 62.300 0.127 0.000 1.082 64 V CB -1.080 30.793 31.823 0.083 0.000 0.680 64 V HN 0.062 nan 8.190 nan 0.000 0.469 65 S N 0.052 115.844 115.700 0.153 0.000 2.377 65 S HA 0.076 4.545 4.470 -0.002 0.000 0.223 65 S C 1.733 176.407 174.600 0.123 0.000 1.030 65 S CA 1.617 59.899 58.200 0.137 0.000 0.970 65 S CB -0.195 63.097 63.200 0.154 0.000 0.830 65 S HN 0.584 nan 8.310 nan 0.000 0.473 66 L N 0.232 121.566 121.223 0.186 0.000 2.162 66 L HA 0.139 4.477 4.340 -0.002 0.000 0.205 66 L C 1.534 178.357 176.870 -0.078 0.000 1.086 66 L CA 0.884 55.804 54.840 0.133 0.000 0.778 66 L CB -0.011 42.271 42.059 0.372 0.000 0.928 66 L HN 0.264 nan 8.230 nan 0.000 0.446 67 Q N 0.028 119.803 119.800 -0.042 0.000 3.075 67 Q HA 0.174 4.513 4.340 -0.002 0.000 0.318 67 Q C -1.938 174.068 176.000 0.011 0.000 0.907 67 Q CA -1.495 54.093 55.803 -0.359 0.000 0.882 67 Q CB 1.364 29.721 28.738 -0.634 0.000 1.386 67 Q HN 0.021 nan 8.270 nan 0.000 0.408 68 P HA -0.150 nan 4.420 nan 0.000 0.220 68 P C 0.022 177.374 177.300 0.086 0.000 1.148 68 P CA 1.051 64.198 63.100 0.080 0.000 0.803 68 P CB 0.236 31.943 31.700 0.012 0.000 0.782 69 R N -0.598 119.777 120.500 -0.209 0.000 2.867 69 R HA 0.442 4.781 4.340 -0.002 0.000 0.268 69 R C -0.562 175.049 176.300 -1.148 0.000 1.014 69 R CA -0.981 54.731 56.100 -0.647 0.000 0.946 69 R CB 0.797 30.840 30.300 -0.429 0.000 1.208 69 R HN -0.297 nan 8.270 nan 0.000 0.477 70 E N 0.633 119.665 120.200 -1.947 0.000 2.415 70 E HA 0.185 4.534 4.350 -0.002 0.000 0.260 70 E C 0.370 176.458 176.600 -0.854 0.000 1.016 70 E CA 1.364 56.677 56.400 -1.812 0.000 0.924 70 E CB 0.163 28.811 29.700 -1.753 0.000 0.961 70 E HN 0.863 nan 8.360 nan 0.000 0.459 71 G N 3.985 112.395 108.800 -0.650 0.000 2.168 71 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.263 71 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.263 71 G C 0.084 174.802 174.900 -0.302 0.000 0.977 71 G CA 0.587 45.497 45.100 -0.317 0.000 0.659 71 G HN 0.609 nan 8.290 nan 0.000 0.533 72 E N -0.204 119.693 120.200 -0.504 0.000 2.092 72 E HA 0.501 4.850 4.350 -0.002 0.000 0.271 72 E C -0.643 175.677 176.600 -0.466 0.000 0.919 72 E CA -1.186 55.018 56.400 -0.327 0.000 0.760 72 E CB 0.494 30.032 29.700 -0.269 0.000 1.106 72 E HN 0.310 nan 8.360 nan 0.000 0.408 73 W N 3.595 124.763 121.300 -0.220 0.000 2.529 73 W HA 0.315 4.975 4.660 -0.000 0.000 0.321 73 W C 0.194 176.393 176.519 -0.533 0.000 1.047 73 W CA -0.816 56.225 57.345 -0.505 0.000 1.216 73 W CB 1.292 30.371 29.460 -0.636 0.000 1.357 73 W HN 0.473 nan 8.180 nan 0.000 0.489 74 N N 3.077 121.595 118.700 -0.302 0.000 2.936 74 N HA 0.135 4.874 4.740 -0.002 0.000 0.243 74 N C -0.099 175.403 175.510 -0.013 0.000 1.149 74 N CA -0.485 52.501 53.050 -0.106 0.000 0.914 74 N CB 0.410 38.884 38.487 -0.022 0.000 1.179 74 N HN 0.629 nan 8.380 nan 0.000 0.502 75 W N 1.353 122.804 121.300 0.252 0.000 2.863 75 W HA 0.135 4.795 4.660 -0.001 0.000 0.258 75 W C 1.674 178.323 176.519 0.216 0.000 1.298 75 W CA -0.253 57.246 57.345 0.257 0.000 1.451 75 W CB 0.503 30.080 29.460 0.194 0.000 1.107 75 W HN 0.494 nan 8.180 nan 0.000 0.641 76 E N 0.541 120.956 120.200 0.358 0.000 2.058 76 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 76 E C 2.509 179.234 176.600 0.207 0.000 0.997 76 E CA 1.866 58.418 56.400 0.253 0.000 0.801 76 E CB -0.871 28.938 29.700 0.182 0.000 0.746 76 E HN 0.284 nan 8.360 nan 0.000 0.450 77 G N 0.452 109.363 108.800 0.186 0.000 2.402 77 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.216 77 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.216 77 G C 1.667 176.637 174.900 0.117 0.000 1.162 77 G CA 0.760 45.937 45.100 0.129 0.000 0.777 77 G HN 0.371 nan 8.290 nan 0.000 0.539 78 A N 1.284 124.221 122.820 0.195 0.000 1.877 78 A HA -0.071 4.248 4.320 -0.002 0.000 0.216 78 A C 2.094 179.739 177.584 0.102 0.000 1.186 78 A CA 2.144 54.278 52.037 0.162 0.000 0.620 78 A CB -0.493 18.744 19.000 0.394 0.000 0.822 78 A HN 0.266 nan 8.150 nan 0.000 0.443 79 D N -0.247 120.298 120.400 0.242 0.000 2.149 79 D HA -0.125 4.514 4.640 -0.002 0.000 0.198 79 D C 1.932 178.297 176.300 0.108 0.000 0.990 79 D CA 1.402 55.523 54.000 0.201 0.000 0.839 79 D CB -0.255 40.690 40.800 0.242 0.000 0.948 79 D HN 0.513 nan 8.370 nan 0.000 0.460 80 K N 0.133 120.592 120.400 0.098 0.000 2.057 80 K HA -0.069 4.249 4.320 -0.002 0.000 0.207 80 K C 2.276 178.909 176.600 0.055 0.000 1.049 80 K CA 0.718 57.049 56.287 0.074 0.000 0.931 80 K CB -0.070 32.462 32.500 0.053 0.000 0.714 80 K HN 0.178 nan 8.250 nan 0.000 0.440 81 I N 0.570 121.139 120.570 -0.002 0.000 2.179 81 I HA -0.273 3.896 4.170 -0.002 0.000 0.242 81 I C 2.190 178.316 176.117 0.015 0.000 1.088 81 I CA 1.020 62.299 61.300 -0.035 0.000 1.357 81 I CB -0.295 37.639 38.000 -0.110 0.000 1.051 81 I HN -0.055 nan 8.210 nan 0.000 0.409 82 V N 0.855 120.745 119.914 -0.040 0.000 2.332 82 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 82 V C 2.342 178.455 176.094 0.032 0.000 1.055 82 V CA 1.982 64.255 62.300 -0.044 0.000 1.038 82 V CB -0.707 31.055 31.823 -0.103 0.000 0.651 82 V HN 0.450 nan 8.190 nan 0.000 0.450 83 E N -0.784 119.455 120.200 0.064 0.000 2.110 83 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 83 E C 2.019 178.668 176.600 0.082 0.000 0.988 83 E CA 1.484 57.922 56.400 0.063 0.000 0.804 83 E CB -0.217 29.526 29.700 0.072 0.000 0.745 83 E HN 0.645 nan 8.360 nan 0.000 0.458 84 F N 1.179 121.130 119.950 0.000 0.000 2.186 84 F HA -0.100 4.426 4.527 -0.002 0.000 0.299 84 F C 2.213 178.061 175.800 0.080 0.000 1.090 84 F CA 1.178 59.221 58.000 0.070 0.000 1.307 84 F CB -0.065 38.979 39.000 0.073 0.000 1.019 84 F HN -0.054 nan 8.300 nan 0.000 0.489 85 A N 0.538 123.491 122.820 0.222 0.000 1.898 85 A HA -0.166 4.152 4.320 -0.002 0.000 0.216 85 A C 2.270 179.850 177.584 -0.006 0.000 1.181 85 A CA 1.597 53.699 52.037 0.108 0.000 0.620 85 A CB -0.672 18.370 19.000 0.070 0.000 0.819 85 A HN 0.411 nan 8.150 nan 0.000 0.442 86 R N -0.670 119.812 120.500 -0.030 0.000 2.083 86 R HA -0.161 4.178 4.340 -0.002 0.000 0.237 86 R C 2.296 178.500 176.300 -0.160 0.000 1.137 86 R CA 1.758 57.816 56.100 -0.070 0.000 0.951 86 R CB -0.226 30.043 30.300 -0.052 0.000 0.851 86 R HN 0.398 nan 8.270 nan 0.000 0.434 87 K N 0.097 120.323 120.400 -0.289 0.000 2.148 87 K HA -0.109 4.210 4.320 -0.002 0.000 0.204 87 K C 0.797 176.981 176.600 -0.694 0.000 1.050 87 K CA 1.662 57.626 56.287 -0.540 0.000 0.942 87 K CB 0.028 32.054 32.500 -0.789 0.000 0.724 87 K HN 0.380 nan 8.250 nan 0.000 0.446 88 H N -0.859 118.046 119.070 -0.274 0.000 2.542 88 H HA 0.293 4.848 4.556 -0.002 0.000 0.283 88 H C -0.613 174.636 175.328 -0.132 0.000 1.059 88 H CA 0.139 56.029 56.048 -0.263 0.000 1.162 88 H CB -0.011 29.466 29.762 -0.476 0.000 1.539 88 H HN 0.278 nan 8.280 nan 0.000 0.543 89 N N 1.340 120.015 118.700 -0.042 0.000 2.727 89 N HA -0.179 4.559 4.740 -0.002 0.000 0.251 89 N C -1.030 174.497 175.510 0.028 0.000 1.040 89 N CA -0.065 52.978 53.050 -0.011 0.000 0.712 89 N CB -0.587 37.893 38.487 -0.012 0.000 0.912 89 N HN 0.331 nan 8.380 nan 0.000 0.545 90 M N 1.107 120.733 119.600 0.043 0.000 2.436 90 M HA 0.322 4.801 4.480 -0.002 0.000 0.331 90 M C 0.191 176.520 176.300 0.049 0.000 1.135 90 M CA -0.704 54.639 55.300 0.072 0.000 0.987 90 M CB 1.621 34.294 32.600 0.122 0.000 1.687 90 M HN 0.027 nan 8.290 nan 0.000 0.445 91 E N 1.816 122.045 120.200 0.048 0.000 2.422 91 E HA 0.222 4.571 4.350 -0.002 0.000 0.260 91 E C -1.247 175.357 176.600 0.006 0.000 1.108 91 E CA -0.066 56.349 56.400 0.024 0.000 0.943 91 E CB 1.069 30.786 29.700 0.028 0.000 0.961 91 E HN 0.342 nan 8.360 nan 0.000 0.443 92 L N 2.299 123.502 121.223 -0.032 0.000 2.406 92 L HA 0.296 4.635 4.340 -0.002 0.000 0.272 92 L C -0.690 176.110 176.870 -0.117 0.000 0.980 92 L CA -0.300 54.498 54.840 -0.071 0.000 0.831 92 L CB 1.324 43.330 42.059 -0.090 0.000 1.253 92 L HN 0.360 nan 8.230 nan 0.000 0.406 93 R N 3.981 124.416 120.500 -0.107 0.000 2.486 93 R HA 0.425 4.763 4.340 -0.002 0.000 0.286 93 R C -1.211 175.026 176.300 -0.105 0.000 0.999 93 R CA -0.580 55.449 56.100 -0.118 0.000 0.993 93 R CB 1.457 31.708 30.300 -0.081 0.000 1.084 93 R HN 0.561 nan 8.270 nan 0.000 0.487 94 F N 2.357 122.135 119.950 -0.287 0.000 2.385 94 F HA 0.200 4.726 4.527 -0.003 0.000 0.360 94 F C -0.351 175.490 175.800 0.068 0.000 1.122 94 F CA -0.619 57.268 58.000 -0.188 0.000 1.090 94 F CB 0.614 39.328 39.000 -0.476 0.000 1.150 94 F HN 0.508 nan 8.300 nan 0.000 0.472 95 H N 4.154 123.013 119.070 -0.351 0.000 2.638 95 H HA 0.506 5.060 4.556 -0.002 0.000 0.317 95 H C -1.019 174.140 175.328 -0.281 0.000 1.006 95 H CA -0.095 55.856 56.048 -0.161 0.000 1.222 95 H CB 1.296 31.045 29.762 -0.021 0.000 1.419 95 H HN 0.657 nan 8.280 nan 0.000 0.489 96 T N 4.375 118.728 114.554 -0.335 0.000 2.889 96 T HA 0.208 4.557 4.350 -0.002 0.000 0.315 96 T C 0.634 175.573 174.700 0.400 0.000 1.291 96 T CA -0.697 61.414 62.100 0.020 0.000 1.028 96 T CB 1.116 69.749 68.868 -0.393 0.000 1.235 96 T HN 0.615 nan 8.240 nan 0.000 0.491 97 L N 2.179 123.671 121.223 0.447 0.000 2.095 97 L HA 0.355 4.693 4.340 -0.002 0.000 0.204 97 L C 0.120 177.090 176.870 0.166 0.000 1.080 97 L CA 0.624 55.698 54.840 0.390 0.000 0.759 97 L CB 0.301 42.477 42.059 0.195 0.000 0.914 97 L HN 0.357 nan 8.230 nan 0.000 0.439 98 V N -1.209 118.723 119.914 0.029 0.000 2.612 98 V HA 0.365 4.484 4.120 -0.002 0.000 0.301 98 V C -1.653 174.479 176.094 0.062 0.000 1.059 98 V CA -0.629 61.595 62.300 -0.128 0.000 0.886 98 V CB 2.387 33.987 31.823 -0.372 0.000 1.007 98 V HN 0.159 nan 8.190 nan 0.000 0.426 99 W N 5.132 126.397 121.300 -0.057 0.000 3.372 99 W HA 0.471 5.131 4.660 -0.000 0.000 0.315 99 W C 0.991 177.645 176.519 0.226 0.000 1.223 99 W CA -1.033 56.333 57.345 0.034 0.000 1.202 99 W CB 1.460 30.880 29.460 -0.067 0.000 1.367 99 W HN 0.832 nan 8.180 nan 0.000 0.531 100 H N 1.071 120.347 119.070 0.344 0.000 2.495 100 H HA 0.087 4.642 4.556 -0.003 0.000 0.287 100 H C 0.214 175.405 175.328 -0.230 0.000 1.033 100 H CA 1.043 57.168 56.048 0.128 0.000 1.307 100 H CB 0.089 29.913 29.762 0.104 0.000 1.401 100 H HN 0.095 nan 8.280 nan 0.000 0.555 101 S N 0.141 115.022 115.700 -1.365 0.000 2.651 101 S HA 0.203 4.672 4.470 -0.002 0.000 0.291 101 S C -0.213 173.832 174.600 -0.926 0.000 1.141 101 S CA -0.463 56.966 58.200 -1.286 0.000 1.027 101 S CB 0.992 62.997 63.200 -1.992 0.000 1.043 101 S HN 0.427 nan 8.310 nan 0.000 0.530 102 Q N -0.262 119.227 119.800 -0.518 0.000 2.468 102 Q HA -0.141 4.198 4.340 -0.002 0.000 0.289 102 Q C -0.879 175.069 176.000 -0.086 0.000 1.299 102 Q CA 0.756 56.423 55.803 -0.228 0.000 0.838 102 Q CB -1.811 26.833 28.738 -0.156 0.000 1.195 102 Q HN 0.438 nan 8.270 nan 0.000 0.456 103 V N 0.033 119.889 119.914 -0.098 0.000 2.540 103 V HA 0.717 4.835 4.120 -0.002 0.000 0.302 103 V C -2.275 173.777 176.094 -0.071 0.000 1.035 103 V CA -2.387 59.864 62.300 -0.082 0.000 0.873 103 V CB 1.950 33.736 31.823 -0.061 0.000 0.992 103 V HN 0.083 nan 8.190 nan 0.000 0.428 104 P HA 0.219 nan 4.420 nan 0.000 0.268 104 P C 0.269 177.470 177.300 -0.164 0.000 1.205 104 P CA 0.018 63.101 63.100 -0.027 0.000 0.771 104 P CB 0.617 32.350 31.700 0.055 0.000 0.858 105 E N 1.954 122.126 120.200 -0.047 0.000 2.347 105 E HA -0.104 4.245 4.350 -0.002 0.000 0.196 105 E C 1.709 178.242 176.600 -0.111 0.000 1.008 105 E CA 0.704 57.087 56.400 -0.027 0.000 0.852 105 E CB -0.408 29.326 29.700 0.057 0.000 0.783 105 E HN 0.704 nan 8.360 nan 0.000 0.505 106 W N -0.085 121.133 121.300 -0.135 0.000 2.364 106 W HA -0.178 4.480 4.660 -0.004 0.000 0.281 106 W C 1.194 177.511 176.519 -0.336 0.000 1.219 106 W CA 0.303 57.518 57.345 -0.217 0.000 1.220 106 W CB -1.292 28.013 29.460 -0.258 0.000 1.127 106 W HN -0.076 nan 8.180 nan 0.000 0.556 107 F N 0.790 119.944 119.950 -1.327 0.000 2.154 107 F HA -0.177 4.349 4.527 -0.002 0.000 0.301 107 F C 1.612 176.829 175.800 -0.973 0.000 1.087 107 F CA 1.784 58.899 58.000 -1.474 0.000 1.274 107 F CB -0.891 36.875 39.000 -2.056 0.000 1.009 107 F HN -0.252 nan 8.300 nan 0.000 0.485 108 F N -0.557 119.278 119.950 -0.191 0.000 2.647 108 F HA 0.257 4.782 4.527 -0.004 0.000 0.300 108 F C 0.120 175.862 175.800 -0.096 0.000 1.106 108 F CA -0.627 57.260 58.000 -0.188 0.000 1.313 108 F CB -0.393 38.446 39.000 -0.268 0.000 1.007 108 F HN -0.299 nan 8.300 nan 0.000 0.536 109 I N 1.503 122.098 120.570 0.043 0.000 2.404 109 I HA 0.201 4.369 4.170 -0.002 0.000 0.293 109 I C 0.057 176.200 176.117 0.044 0.000 0.992 109 I CA -1.036 60.294 61.300 0.049 0.000 1.149 109 I CB 1.016 39.047 38.000 0.053 0.000 1.315 109 I HN 0.046 nan 8.210 nan 0.000 0.446 110 D N 5.064 125.487 120.400 0.038 0.000 2.380 110 D HA 0.046 4.685 4.640 -0.002 0.000 0.254 110 D C 0.592 176.910 176.300 0.029 0.000 1.288 110 D CA -0.209 53.812 54.000 0.035 0.000 1.008 110 D CB 0.757 41.574 40.800 0.029 0.000 1.099 110 D HN 0.512 nan 8.370 nan 0.000 0.537 111 E N -1.152 119.063 120.200 0.025 0.000 2.418 111 E HA -0.075 4.273 4.350 -0.002 0.000 0.197 111 E C 0.581 177.187 176.600 0.009 0.000 1.026 111 E CA 0.360 56.769 56.400 0.016 0.000 0.862 111 E CB -0.136 29.573 29.700 0.015 0.000 0.799 111 E HN 0.341 nan 8.360 nan 0.000 0.518 112 N N -0.110 118.597 118.700 0.012 0.000 2.336 112 N HA 0.018 4.757 4.740 -0.002 0.000 0.189 112 N C 1.014 176.529 175.510 0.007 0.000 1.113 112 N CA 0.815 53.869 53.050 0.008 0.000 0.858 112 N CB 1.110 39.602 38.487 0.008 0.000 0.970 112 N HN 0.265 nan 8.380 nan 0.000 0.471 113 G N 0.260 109.067 108.800 0.011 0.000 2.157 113 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.248 113 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.248 113 G C -0.091 174.818 174.900 0.015 0.000 0.979 113 G CA -0.310 44.797 45.100 0.012 0.000 0.650 113 G HN 0.281 nan 8.290 nan 0.000 0.529 114 N N 0.399 119.109 118.700 0.015 0.000 2.508 114 N HA 0.421 5.160 4.740 -0.002 0.000 0.285 114 N C 0.354 175.876 175.510 0.020 0.000 1.144 114 N CA -0.422 52.636 53.050 0.014 0.000 0.978 114 N CB 0.554 39.047 38.487 0.011 0.000 1.180 114 N HN 0.159 nan 8.380 nan 0.000 0.484 115 R N 1.858 122.367 120.500 0.015 0.000 2.296 115 R HA 0.167 4.506 4.340 -0.002 0.000 0.323 115 R C 1.242 177.548 176.300 0.010 0.000 1.067 115 R CA -0.049 56.061 56.100 0.016 0.000 0.946 115 R CB 0.321 30.622 30.300 0.003 0.000 0.991 115 R HN 0.630 nan 8.270 nan 0.000 0.448 116 M N 2.003 121.617 119.600 0.023 0.000 2.202 116 M HA -0.184 4.295 4.480 -0.002 0.000 0.262 116 M C 2.111 178.398 176.300 -0.020 0.000 1.063 116 M CA 1.598 56.906 55.300 0.013 0.000 1.097 116 M CB -0.281 32.341 32.600 0.037 0.000 1.382 116 M HN 0.474 nan 8.290 nan 0.000 0.413 117 V N -2.399 117.486 119.914 -0.050 0.000 2.720 117 V HA -0.185 3.934 4.120 -0.002 0.000 0.256 117 V C 1.061 177.128 176.094 -0.045 0.000 1.082 117 V CA 1.848 64.103 62.300 -0.075 0.000 1.101 117 V CB -0.784 30.968 31.823 -0.119 0.000 0.693 117 V HN 0.312 nan 8.190 nan 0.000 0.479 118 D N -0.111 120.272 120.400 -0.029 0.000 2.349 118 D HA 0.123 4.762 4.640 -0.002 0.000 0.215 118 D C 0.854 177.147 176.300 -0.012 0.000 1.016 118 D CA 0.368 54.357 54.000 -0.019 0.000 0.870 118 D CB 0.018 40.810 40.800 -0.014 0.000 0.917 118 D HN 0.629 nan 8.370 nan 0.000 0.524 119 E N 0.560 120.753 120.200 -0.010 0.000 2.384 119 E HA 0.046 4.395 4.350 -0.002 0.000 0.266 119 E C 1.185 177.781 176.600 -0.006 0.000 1.012 119 E CA 0.213 56.610 56.400 -0.005 0.000 0.901 119 E CB 0.849 30.548 29.700 -0.001 0.000 0.967 119 E HN 0.081 nan 8.360 nan 0.000 0.435 120 T N 0.068 114.621 114.554 -0.003 0.000 3.018 120 T HA 0.021 4.370 4.350 -0.002 0.000 0.246 120 T C 0.456 175.156 174.700 -0.000 0.000 1.026 120 T CA 0.113 62.212 62.100 -0.002 0.000 1.081 120 T CB -0.173 68.694 68.868 -0.002 0.000 0.970 120 T HN 0.529 nan 8.240 nan 0.000 0.475 121 D N 2.928 123.329 120.400 0.001 0.000 2.308 121 D HA 0.165 4.803 4.640 -0.002 0.000 0.251 121 D C -1.956 174.346 176.300 0.004 0.000 1.127 121 D CA -1.680 52.321 54.000 0.003 0.000 0.876 121 D CB 2.095 42.898 40.800 0.004 0.000 1.176 121 D HN -0.021 nan 8.370 nan 0.000 0.446 122 P HA -0.161 nan 4.420 nan 0.000 0.215 122 P C 1.177 178.481 177.300 0.008 0.000 1.153 122 P CA 1.141 64.243 63.100 0.005 0.000 0.853 122 P CB 0.289 31.992 31.700 0.005 0.000 0.788 123 E N 0.117 120.322 120.200 0.009 0.000 2.077 123 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 123 E C 1.851 178.460 176.600 0.014 0.000 0.989 123 E CA 1.261 57.668 56.400 0.012 0.000 0.800 123 E CB -0.472 29.235 29.700 0.011 0.000 0.746 123 E HN 0.362 nan 8.360 nan 0.000 0.452 124 K N 0.527 120.934 120.400 0.012 0.000 2.155 124 K HA -0.011 4.308 4.320 -0.002 0.000 0.203 124 K C 2.281 178.891 176.600 0.016 0.000 1.052 124 K CA 0.538 56.834 56.287 0.015 0.000 0.948 124 K CB 0.059 32.566 32.500 0.012 0.000 0.728 124 K HN -0.021 nan 8.250 nan 0.000 0.448 125 R N 0.663 121.170 120.500 0.011 0.000 2.081 125 R HA -0.103 4.235 4.340 -0.002 0.000 0.235 125 R C 2.241 178.551 176.300 0.017 0.000 1.131 125 R CA 1.149 57.255 56.100 0.010 0.000 0.960 125 R CB -0.113 30.188 30.300 0.001 0.000 0.856 125 R HN 0.100 nan 8.270 nan 0.000 0.436 126 K N 0.555 120.966 120.400 0.019 0.000 2.057 126 K HA -0.070 4.248 4.320 -0.002 0.000 0.206 126 K C 2.052 178.672 176.600 0.035 0.000 1.050 126 K CA 1.171 57.473 56.287 0.026 0.000 0.935 126 K CB -0.030 32.484 32.500 0.022 0.000 0.715 126 K HN 0.116 nan 8.250 nan 0.000 0.439 127 A N 1.878 124.717 122.820 0.032 0.000 1.908 127 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 127 A C 1.763 179.375 177.584 0.047 0.000 1.181 127 A CA 1.768 53.828 52.037 0.037 0.000 0.627 127 A CB -0.562 18.456 19.000 0.031 0.000 0.818 127 A HN 0.352 nan 8.150 nan 0.000 0.445 128 N N -0.196 118.530 118.700 0.043 0.000 2.166 128 N HA -0.150 4.589 4.740 -0.002 0.000 0.186 128 N C 1.664 177.217 175.510 0.071 0.000 1.019 128 N CA 1.600 54.681 53.050 0.052 0.000 0.856 128 N CB -0.361 38.149 38.487 0.039 0.000 0.993 128 N HN 0.724 nan 8.380 nan 0.000 0.426 129 K N 0.699 121.139 120.400 0.067 0.000 2.097 129 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 129 K C 1.627 178.293 176.600 0.110 0.000 1.049 129 K CA 1.014 57.354 56.287 0.089 0.000 0.933 129 K CB 0.204 32.745 32.500 0.068 0.000 0.717 129 K HN 0.011 nan 8.250 nan 0.000 0.442 130 Q N 0.673 120.527 119.800 0.089 0.000 2.083 130 Q HA -0.121 4.218 4.340 -0.002 0.000 0.198 130 Q C 2.139 178.204 176.000 0.109 0.000 0.969 130 Q CA 0.851 56.711 55.803 0.095 0.000 0.838 130 Q CB -0.394 28.387 28.738 0.073 0.000 0.900 130 Q HN 0.297 nan 8.270 nan 0.000 0.436 131 L N 0.620 121.902 121.223 0.098 0.000 2.042 131 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 131 L C 2.068 179.019 176.870 0.135 0.000 1.076 131 L CA 1.423 56.325 54.840 0.103 0.000 0.749 131 L CB -0.837 41.270 42.059 0.081 0.000 0.893 131 L HN 0.205 nan 8.230 nan 0.000 0.432 132 L N -0.866 120.446 121.223 0.149 0.000 2.027 132 L HA -0.139 4.199 4.340 -0.002 0.000 0.206 132 L C 2.332 179.381 176.870 0.299 0.000 1.074 132 L CA 1.774 56.735 54.840 0.202 0.000 0.745 132 L CB -0.705 41.474 42.059 0.201 0.000 0.898 132 L HN 0.292 nan 8.230 nan 0.000 0.433 133 L N -0.535 120.849 121.223 0.267 0.000 2.079 133 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 133 L C 2.573 179.583 176.870 0.233 0.000 1.081 133 L CA 1.528 56.526 54.840 0.263 0.000 0.752 133 L CB -0.622 41.559 42.059 0.202 0.000 0.896 133 L HN 0.352 nan 8.230 nan 0.000 0.433 134 E N 0.600 120.918 120.200 0.196 0.000 2.051 134 E HA -0.215 4.134 4.350 -0.002 0.000 0.192 134 E C 2.253 178.989 176.600 0.227 0.000 0.991 134 E CA 1.409 57.919 56.400 0.182 0.000 0.799 134 E CB 0.021 29.807 29.700 0.144 0.000 0.748 134 E HN 0.228 nan 8.360 nan 0.000 0.449 135 R N -0.392 120.260 120.500 0.253 0.000 2.083 135 R HA -0.132 4.207 4.340 -0.002 0.000 0.237 135 R C 2.601 179.188 176.300 0.478 0.000 1.137 135 R CA 1.852 58.141 56.100 0.315 0.000 0.951 135 R CB -0.425 30.004 30.300 0.215 0.000 0.851 135 R HN 0.329 nan 8.270 nan 0.000 0.434 136 M N 0.963 120.858 119.600 0.492 0.000 2.065 136 M HA -0.229 4.249 4.480 -0.002 0.000 0.259 136 M C 1.666 178.164 176.300 0.331 0.000 1.069 136 M CA 1.871 57.432 55.300 0.437 0.000 1.110 136 M CB -0.039 32.756 32.600 0.326 0.000 1.328 136 M HN 0.118 nan 8.290 nan 0.000 0.405 137 E N 0.044 120.399 120.200 0.258 0.000 2.085 137 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 137 E C 1.806 178.526 176.600 0.201 0.000 0.994 137 E CA 1.513 58.036 56.400 0.205 0.000 0.801 137 E CB -0.471 29.340 29.700 0.185 0.000 0.743 137 E HN 0.631 nan 8.360 nan 0.000 0.453 138 N N 0.245 119.091 118.700 0.245 0.000 2.188 138 N HA -0.214 4.525 4.740 -0.002 0.000 0.184 138 N C 1.957 177.667 175.510 0.333 0.000 1.018 138 N CA 1.129 54.317 53.050 0.231 0.000 0.858 138 N CB -0.011 38.633 38.487 0.261 0.000 0.989 138 N HN 0.218 nan 8.380 nan 0.000 0.426 139 H N 0.796 120.103 119.070 0.395 0.000 2.321 139 H HA 0.009 4.564 4.556 -0.002 0.000 0.300 139 H C 2.223 177.768 175.328 0.362 0.000 1.087 139 H CA 2.024 58.399 56.048 0.545 0.000 1.319 139 H CB -0.174 29.936 29.762 0.581 0.000 1.379 139 H HN 0.189 nan 8.280 nan 0.000 0.501 140 I N 0.324 121.057 120.570 0.272 0.000 2.226 140 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 140 I C 2.608 178.657 176.117 -0.114 0.000 1.100 140 I CA 1.571 62.904 61.300 0.056 0.000 1.374 140 I CB -0.320 37.699 38.000 0.031 0.000 1.057 140 I HN 0.316 nan 8.210 nan 0.000 0.413 141 K N 0.959 121.267 120.400 -0.154 0.000 2.009 141 K HA -0.194 4.125 4.320 -0.002 0.000 0.210 141 K C 2.047 178.391 176.600 -0.427 0.000 1.049 141 K CA 2.258 58.234 56.287 -0.519 0.000 0.929 141 K CB -0.271 31.769 32.500 -0.766 0.000 0.714 141 K HN 0.177 nan 8.250 nan 0.000 0.440 142 T N 0.873 115.257 114.554 -0.284 0.000 2.684 142 T HA -0.132 4.217 4.350 -0.002 0.000 0.267 142 T C 1.945 176.425 174.700 -0.366 0.000 1.036 142 T CA 1.587 63.467 62.100 -0.367 0.000 1.148 142 T CB -0.261 68.318 68.868 -0.482 0.000 0.863 142 T HN 0.048 nan 8.240 nan 0.000 0.436 143 V N 1.029 120.817 119.914 -0.210 0.000 2.270 143 V HA -0.135 3.984 4.120 -0.002 0.000 0.245 143 V C 2.692 178.700 176.094 -0.144 0.000 1.043 143 V CA 1.360 63.624 62.300 -0.061 0.000 1.014 143 V CB -0.649 31.237 31.823 0.104 0.000 0.645 143 V HN 0.310 nan 8.190 nan 0.000 0.447 144 V N -0.299 119.461 119.914 -0.257 0.000 2.358 144 V HA -0.251 3.867 4.120 -0.002 0.000 0.246 144 V C 2.394 178.402 176.094 -0.144 0.000 1.047 144 V CA 1.975 64.089 62.300 -0.310 0.000 1.035 144 V CB -0.697 30.790 31.823 -0.560 0.000 0.658 144 V HN 0.596 nan 8.190 nan 0.000 0.452 145 E N -0.162 119.909 120.200 -0.215 0.000 2.130 145 E HA -0.293 4.055 4.350 -0.002 0.000 0.196 145 E C 2.439 178.900 176.600 -0.232 0.000 0.998 145 E CA 1.557 57.843 56.400 -0.189 0.000 0.806 145 E CB -0.187 29.366 29.700 -0.246 0.000 0.738 145 E HN 0.448 nan 8.360 nan 0.000 0.459 146 R N -0.449 119.808 120.500 -0.404 0.000 2.090 146 R HA -0.115 4.223 4.340 -0.002 0.000 0.228 146 R C 1.032 177.098 176.300 -0.391 0.000 1.110 146 R CA 1.194 56.922 56.100 -0.620 0.000 0.973 146 R CB 0.145 29.686 30.300 -1.263 0.000 0.869 146 R HN 0.183 nan 8.270 nan 0.000 0.440 147 Y N 0.414 120.727 120.300 0.021 0.000 2.481 147 Y HA 0.152 4.701 4.550 -0.002 0.000 0.247 147 Y C 1.387 177.423 175.900 0.227 0.000 1.151 147 Y CA -0.361 57.817 58.100 0.130 0.000 1.238 147 Y CB 0.296 38.888 38.460 0.221 0.000 1.179 147 Y HN 0.086 nan 8.280 nan 0.000 0.524 148 K N -0.393 120.224 120.400 0.361 0.000 2.160 148 K HA -0.179 4.139 4.320 -0.002 0.000 0.206 148 K C 0.508 177.266 176.600 0.264 0.000 1.047 148 K CA 2.116 58.629 56.287 0.377 0.000 0.930 148 K CB -0.123 32.490 32.500 0.189 0.000 0.720 148 K HN 0.086 nan 8.250 nan 0.000 0.450 149 D N 1.041 121.545 120.400 0.173 0.000 2.347 149 D HA -0.040 4.599 4.640 -0.002 0.000 0.213 149 D C 0.933 177.294 176.300 0.102 0.000 0.985 149 D CA 0.673 54.743 54.000 0.117 0.000 0.879 149 D CB 0.150 40.994 40.800 0.075 0.000 0.919 149 D HN 0.336 nan 8.370 nan 0.000 0.526 150 D N 0.021 120.493 120.400 0.120 0.000 2.388 150 D HA 0.035 4.674 4.640 -0.002 0.000 0.208 150 D C 0.436 176.734 176.300 -0.004 0.000 1.035 150 D CA 0.214 54.248 54.000 0.058 0.000 0.875 150 D CB 1.744 42.580 40.800 0.060 0.000 0.984 150 D HN -0.009 nan 8.370 nan 0.000 0.508 151 V N 1.583 121.487 119.914 -0.016 0.000 2.472 151 V HA 0.154 4.272 4.120 -0.002 0.000 0.290 151 V C 1.314 177.342 176.094 -0.110 0.000 1.037 151 V CA -0.022 62.147 62.300 -0.219 0.000 0.908 151 V CB 1.791 33.150 31.823 -0.773 0.000 0.985 151 V HN 0.126 nan 8.190 nan 0.000 0.454 152 T N -0.805 113.681 114.554 -0.112 0.000 2.971 152 T HA 0.210 4.558 4.350 -0.002 0.000 0.252 152 T C 0.485 175.215 174.700 0.051 0.000 1.022 152 T CA -0.081 62.025 62.100 0.010 0.000 0.980 152 T CB 0.331 69.216 68.868 0.028 0.000 1.044 152 T HN 0.504 nan 8.240 nan 0.000 0.501 153 S N 0.461 116.125 115.700 -0.060 0.000 2.575 153 S HA 0.543 5.012 4.470 -0.002 0.000 0.278 153 S C -1.860 172.714 174.600 -0.043 0.000 1.139 153 S CA -1.004 57.251 58.200 0.092 0.000 0.954 153 S CB 1.154 64.321 63.200 -0.055 0.000 1.054 153 S HN 0.437 nan 8.310 nan 0.000 0.483 154 W N 1.618 123.095 121.300 0.295 0.000 2.376 154 W HA 0.401 5.059 4.660 -0.003 0.000 0.312 154 W C -0.577 176.099 176.519 0.262 0.000 1.060 154 W CA -0.480 57.013 57.345 0.246 0.000 1.221 154 W CB 0.697 30.227 29.460 0.117 0.000 1.281 154 W HN 0.450 nan 8.180 nan 0.000 0.456 155 D N 2.961 123.620 120.400 0.431 0.000 2.374 155 D HA 0.081 4.720 4.640 -0.002 0.000 0.240 155 D C 1.009 177.439 176.300 0.217 0.000 1.229 155 D CA 0.154 54.321 54.000 0.279 0.000 0.895 155 D CB 1.460 42.367 40.800 0.177 0.000 1.046 155 D HN 0.120 nan 8.370 nan 0.000 0.498 156 V N 2.337 122.272 119.914 0.035 0.000 2.302 156 V HA -0.066 4.053 4.120 -0.002 0.000 0.243 156 V C 1.023 176.956 176.094 -0.268 0.000 1.036 156 V CA 0.924 63.070 62.300 -0.257 0.000 1.020 156 V CB 0.008 31.297 31.823 -0.891 0.000 0.657 156 V HN 0.475 nan 8.190 nan 0.000 0.453 157 V N -1.591 118.178 119.914 -0.241 0.000 2.914 157 V HA 0.600 4.719 4.120 -0.002 0.000 0.314 157 V C -0.877 175.194 176.094 -0.038 0.000 1.084 157 V CA -0.797 61.436 62.300 -0.113 0.000 0.963 157 V CB 1.946 33.709 31.823 -0.099 0.000 1.025 157 V HN 0.384 nan 8.190 nan 0.000 0.432 158 N N 1.621 120.304 118.700 -0.029 0.000 2.295 158 N HA 0.326 5.064 4.740 -0.002 0.000 0.293 158 N C -0.711 174.852 175.510 0.088 0.000 1.040 158 N CA -0.309 52.653 53.050 -0.146 0.000 0.840 158 N CB 1.826 39.940 38.487 -0.621 0.000 1.468 158 N HN 1.012 nan 8.380 nan 0.000 0.478 159 E N 1.003 121.266 120.200 0.104 0.000 2.252 159 E HA -0.162 4.187 4.350 -0.002 0.000 0.218 159 E C 1.000 177.772 176.600 0.286 0.000 1.253 159 E CA 0.352 56.907 56.400 0.258 0.000 0.705 159 E CB -1.508 28.562 29.700 0.617 0.000 1.172 159 E HN 0.509 nan 8.360 nan 0.000 0.369 160 V N -2.877 117.136 119.914 0.165 0.000 3.506 160 V HA 0.184 4.303 4.120 -0.002 0.000 0.263 160 V C 0.869 176.998 176.094 0.057 0.000 1.203 160 V CA 0.434 62.840 62.300 0.176 0.000 1.133 160 V CB 0.043 31.962 31.823 0.160 0.000 0.802 160 V HN 0.228 nan 8.190 nan 0.000 0.459 161 I N 2.005 122.569 120.570 -0.011 0.000 2.385 161 I HA 0.474 4.642 4.170 -0.002 0.000 0.294 161 I C -0.038 176.023 176.117 -0.093 0.000 0.988 161 I CA -0.190 61.072 61.300 -0.063 0.000 1.265 161 I CB 1.291 39.249 38.000 -0.070 0.000 1.388 161 I HN 0.157 nan 8.210 nan 0.000 0.480 162 D N 3.272 123.616 120.400 -0.094 0.000 2.304 162 D HA 0.101 4.740 4.640 -0.002 0.000 0.247 162 D C 0.647 176.906 176.300 -0.069 0.000 1.089 162 D CA -0.024 53.926 54.000 -0.083 0.000 0.910 162 D CB 0.990 41.735 40.800 -0.091 0.000 1.199 162 D HN 0.450 nan 8.370 nan 0.000 0.426 163 D N 1.514 121.891 120.400 -0.038 0.000 2.264 163 D HA -0.124 4.515 4.640 -0.002 0.000 0.208 163 D C 0.420 176.717 176.300 -0.005 0.000 0.966 163 D CA 0.912 54.903 54.000 -0.015 0.000 0.864 163 D CB 0.177 41.005 40.800 0.046 0.000 0.933 163 D HN 0.457 nan 8.370 nan 0.000 0.499 164 D N -1.577 118.817 120.400 -0.010 0.000 2.388 164 D HA 0.236 4.874 4.640 -0.002 0.000 0.221 164 D C 1.219 177.510 176.300 -0.014 0.000 1.133 164 D CA 0.351 54.348 54.000 -0.005 0.000 0.831 164 D CB 0.328 41.127 40.800 -0.001 0.000 0.962 164 D HN 0.193 nan 8.370 nan 0.000 0.502 165 G N -1.246 107.539 108.800 -0.024 0.000 3.033 165 G HA2 -0.101 3.857 3.960 -0.002 0.000 0.196 165 G HA3 -0.101 3.857 3.960 -0.002 0.000 0.196 165 G C 0.862 175.742 174.900 -0.034 0.000 1.078 165 G CA -0.096 44.992 45.100 -0.021 0.000 0.805 165 G HN 0.501 nan 8.290 nan 0.000 0.472 166 G N 0.077 108.843 108.800 -0.056 0.000 2.630 166 G HA2 0.622 4.581 3.960 -0.002 0.000 0.223 166 G HA3 0.622 4.581 3.960 -0.002 0.000 0.223 166 G C 0.136 174.969 174.900 -0.112 0.000 1.434 166 G CA -0.668 44.386 45.100 -0.077 0.000 1.057 166 G HN 0.614 nan 8.290 nan 0.000 0.570 167 L N 0.323 121.435 121.223 -0.184 0.000 2.417 167 L HA 0.309 4.647 4.340 -0.002 0.000 0.268 167 L C 1.221 177.876 176.870 -0.358 0.000 1.158 167 L CA -0.487 54.198 54.840 -0.258 0.000 0.819 167 L CB 0.803 42.651 42.059 -0.352 0.000 1.112 167 L HN 0.402 nan 8.230 nan 0.000 0.458 168 R N 2.299 122.663 120.500 -0.227 0.000 2.489 168 R HA -0.029 4.310 4.340 -0.002 0.000 0.287 168 R C 0.401 176.543 176.300 -0.264 0.000 1.053 168 R CA -0.073 55.907 56.100 -0.201 0.000 1.036 168 R CB 0.402 30.625 30.300 -0.129 0.000 0.966 168 R HN 0.576 nan 8.270 nan 0.000 0.432 169 E N 3.380 123.454 120.200 -0.210 0.000 2.422 169 E HA 0.001 4.350 4.350 -0.002 0.000 0.267 169 E C -0.400 176.192 176.600 -0.014 0.000 1.466 169 E CA -0.192 56.161 56.400 -0.079 0.000 1.767 169 E CB 0.063 29.741 29.700 -0.038 0.000 1.471 169 E HN 0.656 nan 8.360 nan 0.000 0.446 170 S N -0.453 115.235 115.700 -0.020 0.000 2.606 170 S HA 0.064 4.533 4.470 -0.002 0.000 0.257 170 S C 1.129 175.630 174.600 -0.165 0.000 1.327 170 S CA -0.491 57.661 58.200 -0.078 0.000 0.984 170 S CB 0.993 64.207 63.200 0.023 0.000 0.941 170 S HN 0.324 nan 8.310 nan 0.000 0.576 171 E N 0.287 120.231 120.200 -0.427 0.000 2.130 171 E HA -0.187 4.162 4.350 -0.002 0.000 0.196 171 E C 1.539 177.736 176.600 -0.673 0.000 0.998 171 E CA 1.835 57.788 56.400 -0.744 0.000 0.806 171 E CB -0.277 28.512 29.700 -1.517 0.000 0.738 171 E HN 0.800 nan 8.360 nan 0.000 0.459 172 W N 0.077 121.040 121.300 -0.562 0.000 2.335 172 W HA -0.236 4.424 4.660 0.000 0.000 0.311 172 W C 2.327 178.551 176.519 -0.492 0.000 1.213 172 W CA 1.053 58.037 57.345 -0.602 0.000 1.274 172 W CB -0.699 28.051 29.460 -1.183 0.000 1.148 172 W HN 0.160 nan 8.180 nan 0.000 0.498 173 Y N 1.250 121.433 120.300 -0.195 0.000 2.163 173 Y HA -0.280 4.269 4.550 -0.003 0.000 0.288 173 Y C 2.425 178.335 175.900 0.016 0.000 1.136 173 Y CA 2.187 60.309 58.100 0.037 0.000 1.147 173 Y CB -0.722 37.793 38.460 0.093 0.000 0.987 173 Y HN 0.019 nan 8.280 nan 0.000 0.509 174 Q N -0.344 119.454 119.800 -0.003 0.000 2.170 174 Q HA -0.149 4.190 4.340 -0.002 0.000 0.203 174 Q C 2.166 178.090 176.000 -0.126 0.000 0.976 174 Q CA 1.975 57.733 55.803 -0.074 0.000 0.858 174 Q CB -0.080 28.625 28.738 -0.055 0.000 0.907 174 Q HN 0.567 nan 8.270 nan 0.000 0.433 175 I N -0.440 120.061 120.570 -0.116 0.000 2.585 175 I HA -0.122 4.047 4.170 -0.002 0.000 0.254 175 I C 2.201 178.309 176.117 -0.014 0.000 1.129 175 I CA 1.402 62.666 61.300 -0.060 0.000 1.455 175 I CB 0.111 38.085 38.000 -0.044 0.000 1.111 175 I HN 0.214 nan 8.210 nan 0.000 0.433 176 T N -2.458 112.107 114.554 0.017 0.000 3.010 176 T HA 0.471 4.819 4.350 -0.002 0.000 0.257 176 T C 1.214 175.933 174.700 0.032 0.000 1.020 176 T CA 0.320 62.477 62.100 0.095 0.000 0.938 176 T CB 0.389 69.420 68.868 0.272 0.000 1.049 176 T HN 0.461 nan 8.240 nan 0.000 0.522 177 G N 1.325 110.021 108.800 -0.172 0.000 2.574 177 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.286 177 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.286 177 G C 0.832 175.754 174.900 0.037 0.000 1.212 177 G CA 0.609 45.485 45.100 -0.374 0.000 0.979 177 G HN 0.622 nan 8.290 nan 0.000 0.557 178 T N 0.142 114.758 114.554 0.103 0.000 3.129 178 T HA 0.161 4.509 4.350 -0.002 0.000 0.251 178 T C 1.653 176.392 174.700 0.065 0.000 1.117 178 T CA 1.505 63.702 62.100 0.161 0.000 1.034 178 T CB -0.388 68.553 68.868 0.121 0.000 0.968 178 T HN 0.421 nan 8.240 nan 0.000 0.526 179 D N 0.672 121.142 120.400 0.117 0.000 2.224 179 D HA -0.055 4.583 4.640 -0.002 0.000 0.205 179 D C 1.591 177.957 176.300 0.110 0.000 0.965 179 D CA 0.939 54.995 54.000 0.092 0.000 0.852 179 D CB -0.296 40.566 40.800 0.103 0.000 0.947 179 D HN 0.782 nan 8.370 nan 0.000 0.494 180 Y N 0.049 120.404 120.300 0.091 0.000 2.274 180 Y HA -0.061 4.488 4.550 -0.001 0.000 0.290 180 Y C 2.053 177.943 175.900 -0.017 0.000 1.145 180 Y CA 0.756 58.886 58.100 0.051 0.000 1.203 180 Y CB -0.675 37.837 38.460 0.088 0.000 0.984 180 Y HN -0.099 nan 8.280 nan 0.000 0.533 181 I N 0.955 121.122 120.570 -0.671 0.000 2.193 181 I HA -0.213 3.956 4.170 -0.002 0.000 0.240 181 I C 2.397 178.503 176.117 -0.019 0.000 1.084 181 I CA 1.352 62.396 61.300 -0.427 0.000 1.365 181 I CB -0.395 37.354 38.000 -0.419 0.000 1.064 181 I HN 0.133 nan 8.210 nan 0.000 0.410 182 K N 0.527 120.911 120.400 -0.026 0.000 2.044 182 K HA -0.168 4.150 4.320 -0.002 0.000 0.210 182 K C 2.064 178.704 176.600 0.065 0.000 1.049 182 K CA 1.494 57.803 56.287 0.036 0.000 0.927 182 K CB -0.452 32.052 32.500 0.006 0.000 0.713 182 K HN 0.157 nan 8.250 nan 0.000 0.443 183 V N 1.323 121.261 119.914 0.041 0.000 2.427 183 V HA -0.214 3.904 4.120 -0.002 0.000 0.248 183 V C 2.364 178.471 176.094 0.023 0.000 1.051 183 V CA 1.862 64.191 62.300 0.049 0.000 1.048 183 V CB -0.585 31.285 31.823 0.079 0.000 0.666 183 V HN 0.367 nan 8.190 nan 0.000 0.456 184 A N -0.404 122.394 122.820 -0.036 0.000 1.902 184 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 184 A C 2.022 179.490 177.584 -0.192 0.000 1.181 184 A CA 1.723 53.673 52.037 -0.145 0.000 0.623 184 A CB -0.675 18.155 19.000 -0.283 0.000 0.818 184 A HN 0.455 nan 8.150 nan 0.000 0.443 185 F N 0.176 120.074 119.950 -0.086 0.000 2.146 185 F HA -0.098 4.427 4.527 -0.002 0.000 0.298 185 F C 2.488 178.236 175.800 -0.087 0.000 1.096 185 F CA 1.816 59.763 58.000 -0.089 0.000 1.275 185 F CB -0.349 38.595 39.000 -0.093 0.000 1.008 185 F HN 0.295 nan 8.300 nan 0.000 0.480 186 E N -0.713 119.549 120.200 0.102 0.000 2.106 186 E HA -0.144 4.204 4.350 -0.002 0.000 0.192 186 E C 2.107 178.693 176.600 -0.023 0.000 0.984 186 E CA 1.663 58.079 56.400 0.026 0.000 0.806 186 E CB -0.260 29.451 29.700 0.018 0.000 0.750 186 E HN 0.311 nan 8.360 nan 0.000 0.458 187 T N 0.842 115.393 114.554 -0.006 0.000 2.777 187 T HA -0.118 4.231 4.350 -0.002 0.000 0.266 187 T C 2.006 176.697 174.700 -0.014 0.000 1.040 187 T CA 1.102 63.213 62.100 0.020 0.000 1.141 187 T CB -0.190 68.731 68.868 0.088 0.000 0.868 187 T HN 0.227 nan 8.240 nan 0.000 0.444 188 A N 2.054 124.808 122.820 -0.110 0.000 1.883 188 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 188 A C 2.257 179.715 177.584 -0.209 0.000 1.186 188 A CA 2.086 53.971 52.037 -0.253 0.000 0.624 188 A CB -0.571 18.221 19.000 -0.347 0.000 0.822 188 A HN 0.341 nan 8.150 nan 0.000 0.444 189 R N 0.394 120.823 120.500 -0.119 0.000 2.083 189 R HA -0.140 4.199 4.340 -0.002 0.000 0.237 189 R C 2.122 178.339 176.300 -0.139 0.000 1.137 189 R CA 2.342 58.386 56.100 -0.094 0.000 0.951 189 R CB -0.602 29.671 30.300 -0.045 0.000 0.851 189 R HN 0.552 nan 8.270 nan 0.000 0.434 190 K N -1.190 119.090 120.400 -0.199 0.000 2.044 190 K HA -0.207 4.111 4.320 -0.002 0.000 0.210 190 K C 1.503 177.817 176.600 -0.478 0.000 1.049 190 K CA 1.925 57.994 56.287 -0.364 0.000 0.927 190 K CB -0.208 31.992 32.500 -0.499 0.000 0.713 190 K HN 0.286 nan 8.250 nan 0.000 0.443 191 Y N -1.164 119.065 120.300 -0.119 0.000 2.503 191 Y HA 0.175 4.724 4.550 -0.002 0.000 0.278 191 Y C 2.176 177.990 175.900 -0.144 0.000 1.111 191 Y CA 0.697 58.720 58.100 -0.129 0.000 1.270 191 Y CB 0.168 38.535 38.460 -0.154 0.000 1.063 191 Y HN 0.173 nan 8.280 nan 0.000 0.548 192 G N -0.664 108.089 108.800 -0.079 0.000 2.683 192 G HA2 0.383 4.342 3.960 -0.002 0.000 0.213 192 G HA3 0.383 4.342 3.960 -0.002 0.000 0.213 192 G C 0.778 175.670 174.900 -0.013 0.000 1.142 192 G CA 0.450 45.500 45.100 -0.083 0.000 0.793 192 G HN 0.584 nan 8.290 nan 0.000 0.534 193 G N -0.103 108.674 108.800 -0.039 0.000 2.795 193 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.664 193 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.664 193 G C 0.302 175.199 174.900 -0.006 0.000 1.381 193 G CA 0.237 45.325 45.100 -0.020 0.000 0.853 193 G HN 0.158 nan 8.290 nan 0.000 0.545 194 E N -0.020 120.179 120.200 -0.001 0.000 2.204 194 E HA 0.028 4.376 4.350 -0.002 0.000 0.194 194 E C 2.330 178.947 176.600 0.029 0.000 0.989 194 E CA 1.914 58.316 56.400 0.005 0.000 0.824 194 E CB 0.005 29.704 29.700 -0.001 0.000 0.756 194 E HN 0.636 nan 8.360 nan 0.000 0.477 195 E N -0.230 119.998 120.200 0.047 0.000 2.489 195 E HA 0.164 4.512 4.350 -0.002 0.000 0.193 195 E C 0.030 176.700 176.600 0.116 0.000 1.057 195 E CA 0.101 56.543 56.400 0.069 0.000 0.866 195 E CB 0.437 30.174 29.700 0.063 0.000 0.916 195 E HN 0.126 nan 8.360 nan 0.000 0.500 196 A N 2.326 125.227 122.820 0.136 0.000 2.488 196 A HA 0.070 4.388 4.320 -0.002 0.000 0.249 196 A C 0.132 177.853 177.584 0.228 0.000 1.083 196 A CA 0.017 52.197 52.037 0.239 0.000 0.768 196 A CB 0.270 19.377 19.000 0.178 0.000 1.017 196 A HN -0.115 nan 8.150 nan 0.000 0.496 197 K N 3.109 123.701 120.400 0.319 0.000 2.234 197 K HA 0.444 4.763 4.320 -0.002 0.000 0.277 197 K C -0.915 175.884 176.600 0.330 0.000 1.038 197 K CA 0.049 56.482 56.287 0.243 0.000 0.888 197 K CB 1.205 33.891 32.500 0.310 0.000 1.091 197 K HN 0.628 nan 8.250 nan 0.000 0.467 198 L N 4.268 125.554 121.223 0.104 0.000 2.296 198 L HA 0.437 4.775 4.340 -0.002 0.000 0.286 198 L C -0.645 176.262 176.870 0.062 0.000 1.023 198 L CA -0.986 53.994 54.840 0.234 0.000 0.812 198 L CB 0.507 42.747 42.059 0.302 0.000 1.223 198 L HN 0.438 nan 8.230 nan 0.000 0.421 199 Y N 2.943 123.441 120.300 0.330 0.000 2.468 199 Y HA 0.522 5.071 4.550 -0.002 0.000 0.342 199 Y C -0.084 175.985 175.900 0.282 0.000 1.021 199 Y CA -0.607 57.634 58.100 0.236 0.000 1.079 199 Y CB 2.528 41.064 38.460 0.126 0.000 1.226 199 Y HN 0.416 nan 8.280 nan 0.000 0.460 200 I N 3.162 123.936 120.570 0.339 0.000 2.359 200 I HA 0.332 4.500 4.170 -0.002 0.000 0.294 200 I C -0.846 175.302 176.117 0.051 0.000 0.987 200 I CA -0.253 61.183 61.300 0.226 0.000 1.225 200 I CB 0.469 38.564 38.000 0.159 0.000 1.366 200 I HN 0.690 nan 8.210 nan 0.000 0.466 201 N N 5.746 124.444 118.700 -0.003 0.000 2.361 201 N HA 0.342 5.081 4.740 -0.002 0.000 0.302 201 N C -1.636 173.801 175.510 -0.121 0.000 1.074 201 N CA -0.437 52.560 53.050 -0.088 0.000 0.850 201 N CB 1.240 39.671 38.487 -0.092 0.000 1.228 201 N HN 0.635 nan 8.380 nan 0.000 0.491 202 D N 0.658 120.962 120.400 -0.159 0.000 2.671 202 D HA 0.193 4.832 4.640 -0.002 0.000 0.273 202 D C -1.385 174.867 176.300 -0.080 0.000 1.264 202 D CA -0.236 53.686 54.000 -0.131 0.000 0.788 202 D CB 1.392 42.070 40.800 -0.202 0.000 1.324 202 D HN 0.463 nan 8.370 nan 0.000 0.424 203 Y N -0.498 119.778 120.300 -0.040 0.000 2.567 203 Y HA 0.495 5.043 4.550 -0.002 0.000 0.333 203 Y C 0.738 176.655 175.900 0.028 0.000 1.106 203 Y CA -0.840 57.263 58.100 0.005 0.000 1.157 203 Y CB 0.448 38.970 38.460 0.103 0.000 1.277 203 Y HN 0.558 nan 8.280 nan 0.000 0.490 204 N N -0.580 118.234 118.700 0.190 0.000 2.708 204 N HA -0.257 4.481 4.740 -0.002 0.000 0.249 204 N C 0.405 175.913 175.510 -0.003 0.000 1.097 204 N CA 0.694 53.820 53.050 0.127 0.000 0.710 204 N CB -0.721 37.884 38.487 0.197 0.000 1.032 204 N HN 0.941 nan 8.380 nan 0.000 0.551 205 T N -2.979 111.553 114.554 -0.037 0.000 3.051 205 T HA -0.103 4.246 4.350 -0.002 0.000 0.269 205 T C 1.247 175.953 174.700 0.010 0.000 1.127 205 T CA 1.213 63.302 62.100 -0.018 0.000 1.107 205 T CB 0.048 68.872 68.868 -0.073 0.000 0.898 205 T HN 0.294 nan 8.240 nan 0.000 0.517 206 E N 1.002 121.162 120.200 -0.066 0.000 2.299 206 E HA 0.156 4.504 4.350 -0.002 0.000 0.193 206 E C 0.424 176.975 176.600 -0.082 0.000 0.998 206 E CA -0.023 56.295 56.400 -0.135 0.000 0.851 206 E CB -0.165 29.364 29.700 -0.285 0.000 0.795 206 E HN 0.341 nan 8.360 nan 0.000 0.492 207 V N 3.491 123.404 119.914 -0.003 0.000 2.450 207 V HA -0.034 4.085 4.120 -0.002 0.000 0.281 207 V C -1.441 174.666 176.094 0.022 0.000 1.019 207 V CA -0.798 61.539 62.300 0.062 0.000 1.062 207 V CB 0.798 32.700 31.823 0.132 0.000 0.979 207 V HN 0.071 nan 8.190 nan 0.000 0.477 208 P HA -0.227 nan 4.420 nan 0.000 0.217 208 P C 1.904 179.197 177.300 -0.011 0.000 1.162 208 P CA 2.112 65.201 63.100 -0.017 0.000 0.901 208 P CB 0.041 31.733 31.700 -0.013 0.000 0.793 209 S N -1.006 114.698 115.700 0.007 0.000 2.402 209 S HA -0.153 4.315 4.470 -0.002 0.000 0.229 209 S C 2.013 176.618 174.600 0.009 0.000 1.021 209 S CA 1.260 59.464 58.200 0.007 0.000 0.974 209 S CB -0.838 62.370 63.200 0.013 0.000 0.800 209 S HN 0.134 nan 8.310 nan 0.000 0.484 210 K N 1.381 121.787 120.400 0.010 0.000 2.116 210 K HA 0.074 4.393 4.320 -0.002 0.000 0.203 210 K C 2.623 179.242 176.600 0.032 0.000 1.052 210 K CA 0.408 56.694 56.287 -0.001 0.000 0.952 210 K CB -0.181 32.300 32.500 -0.031 0.000 0.729 210 K HN 0.252 nan 8.250 nan 0.000 0.446 211 R N 1.073 121.600 120.500 0.044 0.000 2.096 211 R HA -0.183 4.156 4.340 -0.002 0.000 0.240 211 R C 1.005 177.356 176.300 0.085 0.000 1.139 211 R CA 2.230 58.388 56.100 0.097 0.000 0.952 211 R CB -0.411 29.897 30.300 0.013 0.000 0.854 211 R HN 0.250 nan 8.270 nan 0.000 0.436 212 D N 0.634 121.047 120.400 0.023 0.000 2.117 212 D HA -0.122 4.517 4.640 -0.002 0.000 0.198 212 D C 1.579 177.949 176.300 0.116 0.000 0.982 212 D CA 1.086 55.113 54.000 0.044 0.000 0.828 212 D CB -0.382 40.418 40.800 0.001 0.000 0.967 212 D HN 0.277 nan 8.370 nan 0.000 0.464 213 D N 0.178 120.622 120.400 0.073 0.000 2.117 213 D HA -0.125 4.513 4.640 -0.002 0.000 0.197 213 D C 2.189 178.537 176.300 0.080 0.000 0.987 213 D CA 0.383 54.417 54.000 0.057 0.000 0.829 213 D CB -0.201 40.609 40.800 0.017 0.000 0.961 213 D HN 0.125 nan 8.370 nan 0.000 0.460 214 L N 0.212 121.507 121.223 0.121 0.000 2.046 214 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 214 L C 2.313 179.343 176.870 0.267 0.000 1.077 214 L CA 1.452 56.387 54.840 0.160 0.000 0.747 214 L CB -0.845 41.319 42.059 0.176 0.000 0.896 214 L HN 0.032 nan 8.230 nan 0.000 0.432 215 Y N 0.394 120.809 120.300 0.193 0.000 2.128 215 Y HA -0.305 4.244 4.550 -0.002 0.000 0.284 215 Y C 2.411 178.333 175.900 0.037 0.000 1.154 215 Y CA 2.173 60.329 58.100 0.093 0.000 1.149 215 Y CB -0.379 37.980 38.460 -0.168 0.000 0.976 215 Y HN 0.340 nan 8.280 nan 0.000 0.505 216 N N 0.477 119.191 118.700 0.024 0.000 2.069 216 N HA -0.192 4.546 4.740 -0.002 0.000 0.191 216 N C 1.863 177.313 175.510 -0.100 0.000 1.031 216 N CA 1.516 54.523 53.050 -0.072 0.000 0.852 216 N CB -0.872 37.631 38.487 0.026 0.000 1.018 216 N HN 0.427 nan 8.380 nan 0.000 0.423 217 L N 1.018 122.214 121.223 -0.045 0.000 1.989 217 L HA -0.106 4.233 4.340 -0.002 0.000 0.211 217 L C 2.085 178.891 176.870 -0.105 0.000 1.071 217 L CA 1.435 56.242 54.840 -0.055 0.000 0.749 217 L CB -0.752 41.289 42.059 -0.029 0.000 0.890 217 L HN -0.074 nan 8.230 nan 0.000 0.431 218 V N -0.160 119.690 119.914 -0.106 0.000 2.295 218 V HA -0.313 3.806 4.120 -0.002 0.000 0.246 218 V C 2.648 178.621 176.094 -0.200 0.000 1.049 218 V CA 2.122 64.333 62.300 -0.148 0.000 1.024 218 V CB -0.721 31.061 31.823 -0.070 0.000 0.648 218 V HN 0.535 nan 8.190 nan 0.000 0.447 219 K N 0.019 120.245 120.400 -0.290 0.000 2.032 219 K HA -0.258 4.061 4.320 -0.002 0.000 0.209 219 K C 1.863 178.344 176.600 -0.197 0.000 1.048 219 K CA 2.199 58.300 56.287 -0.310 0.000 0.927 219 K CB -0.269 31.931 32.500 -0.501 0.000 0.712 219 K HN 0.465 nan 8.250 nan 0.000 0.441 220 D N 0.758 121.057 120.400 -0.169 0.000 2.097 220 D HA -0.172 4.467 4.640 -0.002 0.000 0.195 220 D C 1.987 178.221 176.300 -0.111 0.000 0.989 220 D CA 1.108 55.040 54.000 -0.114 0.000 0.827 220 D CB -0.245 40.504 40.800 -0.084 0.000 0.966 220 D HN 0.238 nan 8.370 nan 0.000 0.456 221 L N 0.192 121.335 121.223 -0.133 0.000 2.046 221 L HA -0.144 4.194 4.340 -0.002 0.000 0.208 221 L C 2.572 179.346 176.870 -0.159 0.000 1.077 221 L CA 0.666 55.415 54.840 -0.151 0.000 0.747 221 L CB -0.381 41.551 42.059 -0.211 0.000 0.896 221 L HN 0.059 nan 8.230 nan 0.000 0.432 222 L N -0.426 120.696 121.223 -0.169 0.000 2.046 222 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 222 L C 2.474 179.279 176.870 -0.107 0.000 1.077 222 L CA 1.351 56.103 54.840 -0.147 0.000 0.747 222 L CB -0.454 41.521 42.059 -0.141 0.000 0.896 222 L HN 0.294 nan 8.230 nan 0.000 0.432 223 E N -0.274 119.866 120.200 -0.099 0.000 2.265 223 E HA -0.227 4.122 4.350 -0.002 0.000 0.196 223 E C 1.751 178.314 176.600 -0.063 0.000 0.996 223 E CA 0.740 57.096 56.400 -0.074 0.000 0.832 223 E CB 0.018 29.676 29.700 -0.070 0.000 0.756 223 E HN 0.585 nan 8.360 nan 0.000 0.491 224 Q N -0.615 119.143 119.800 -0.070 0.000 2.365 224 Q HA 0.112 4.451 4.340 -0.002 0.000 0.203 224 Q C 0.830 176.795 176.000 -0.059 0.000 0.929 224 Q CA 0.347 56.116 55.803 -0.057 0.000 0.948 224 Q CB 0.873 29.579 28.738 -0.053 0.000 1.043 224 Q HN 0.348 nan 8.270 nan 0.000 0.505 225 G N 0.771 109.529 108.800 -0.070 0.000 2.143 225 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.248 225 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.248 225 G C 0.195 175.047 174.900 -0.079 0.000 0.991 225 G CA 0.023 45.083 45.100 -0.068 0.000 0.689 225 G HN 0.246 nan 8.290 nan 0.000 0.522 226 V N 2.060 121.910 119.914 -0.107 0.000 2.572 226 V HA 0.316 4.434 4.120 -0.002 0.000 0.291 226 V C -0.946 175.041 176.094 -0.179 0.000 1.039 226 V CA -0.575 61.648 62.300 -0.129 0.000 1.055 226 V CB 1.138 32.858 31.823 -0.171 0.000 0.969 226 V HN 0.261 nan 8.190 nan 0.000 0.482 227 P HA 0.264 nan 4.420 nan 0.000 0.244 227 P C -0.416 176.779 177.300 -0.176 0.000 1.769 227 P CA 0.161 63.200 63.100 -0.101 0.000 1.102 227 P CB -0.216 31.474 31.700 -0.016 0.000 1.937 228 I N 2.126 122.482 120.570 -0.357 0.000 2.315 228 I HA 0.187 4.356 4.170 -0.002 0.000 0.291 228 I C 0.861 176.820 176.117 -0.265 0.000 1.006 228 I CA -0.259 60.767 61.300 -0.458 0.000 1.265 228 I CB 1.404 39.022 38.000 -0.638 0.000 1.387 228 I HN 0.035 nan 8.210 nan 0.000 0.475 229 D N 4.445 124.685 120.400 -0.266 0.000 2.388 229 D HA 0.208 4.846 4.640 -0.002 0.000 0.208 229 D C 0.789 176.859 176.300 -0.383 0.000 1.035 229 D CA 0.482 54.312 54.000 -0.282 0.000 0.875 229 D CB 1.338 41.970 40.800 -0.279 0.000 0.984 229 D HN 0.730 nan 8.370 nan 0.000 0.508 230 G N -0.332 108.142 108.800 -0.544 0.000 2.550 230 G HA2 0.466 4.425 3.960 -0.002 0.000 0.293 230 G HA3 0.466 4.425 3.960 -0.002 0.000 0.293 230 G C -1.789 173.066 174.900 -0.075 0.000 1.402 230 G CA -0.443 44.444 45.100 -0.356 0.000 0.784 230 G HN -0.077 nan 8.290 nan 0.000 0.482 231 V N -0.222 119.759 119.914 0.111 0.000 2.604 231 V HA 0.793 4.912 4.120 -0.002 0.000 0.305 231 V C 0.646 176.757 176.094 0.029 0.000 1.043 231 V CA -0.162 62.080 62.300 -0.097 0.000 0.888 231 V CB 1.815 33.242 31.823 -0.659 0.000 0.995 231 V HN 1.205 nan 8.190 nan 0.000 0.429 232 G N 2.036 110.790 108.800 -0.077 0.000 2.335 232 G HA2 0.549 4.508 3.960 -0.002 0.000 0.316 232 G HA3 0.549 4.508 3.960 -0.002 0.000 0.316 232 G C -0.590 174.153 174.900 -0.261 0.000 1.129 232 G CA -0.365 44.676 45.100 -0.099 0.000 0.899 232 G HN 0.764 nan 8.290 nan 0.000 0.448 233 H N 2.718 121.696 119.070 -0.155 0.000 2.623 233 H HA 0.163 4.718 4.556 -0.002 0.000 0.299 233 H C 0.625 175.828 175.328 -0.209 0.000 1.052 233 H CA -0.272 55.667 56.048 -0.183 0.000 1.231 233 H CB 2.128 31.767 29.762 -0.206 0.000 1.389 233 H HN 0.652 nan 8.280 nan 0.000 0.469 234 Q N 1.594 121.308 119.800 -0.144 0.000 2.096 234 Q HA -0.117 4.222 4.340 -0.002 0.000 0.204 234 Q C 0.335 176.104 176.000 -0.385 0.000 0.982 234 Q CA 1.141 56.752 55.803 -0.320 0.000 0.850 234 Q CB 0.138 28.695 28.738 -0.301 0.000 0.901 234 Q HN 0.654 nan 8.270 nan 0.000 0.422 235 S N 0.470 116.048 115.700 -0.204 0.000 3.797 235 S HA -0.111 4.357 4.470 -0.002 0.000 0.374 235 S C -0.804 173.728 174.600 -0.113 0.000 0.970 235 S CA 0.048 58.171 58.200 -0.127 0.000 1.177 235 S CB -1.616 61.538 63.200 -0.077 0.000 0.891 235 S HN 0.406 nan 8.310 nan 0.000 0.491 236 H N 1.130 120.275 119.070 0.126 0.000 3.067 236 H HA 0.470 5.025 4.556 -0.002 0.000 0.265 236 H C 0.907 176.364 175.328 0.214 0.000 1.234 236 H CA 0.291 56.465 56.048 0.210 0.000 1.452 236 H CB -0.214 29.705 29.762 0.261 0.000 1.527 236 H HN 0.713 nan 8.280 nan 0.000 0.486 237 I N -0.263 120.461 120.570 0.257 0.000 3.237 237 I HA 0.541 4.710 4.170 -0.002 0.000 0.308 237 I C -0.416 175.833 176.117 0.221 0.000 1.093 237 I CA -1.265 60.150 61.300 0.191 0.000 1.001 237 I CB 1.933 39.934 38.000 0.001 0.000 1.245 237 I HN 0.216 nan 8.210 nan 0.000 0.485 238 Q N 0.162 120.096 119.800 0.223 0.000 2.552 238 Q HA 0.505 4.844 4.340 -0.002 0.000 0.289 238 Q C 0.464 176.515 176.000 0.086 0.000 1.097 238 Q CA -0.853 55.059 55.803 0.182 0.000 0.812 238 Q CB 2.834 31.741 28.738 0.281 0.000 1.460 238 Q HN 0.616 nan 8.270 nan 0.000 0.452 239 I N 0.020 120.627 120.570 0.061 0.000 2.361 239 I HA -0.146 4.023 4.170 -0.002 0.000 0.251 239 I C 1.333 177.480 176.117 0.050 0.000 1.133 239 I CA 1.607 62.923 61.300 0.026 0.000 1.413 239 I CB -0.009 38.011 38.000 0.033 0.000 1.073 239 I HN 0.817 nan 8.210 nan 0.000 0.424 240 G N -1.519 107.347 108.800 0.111 0.000 3.377 240 G HA2 0.109 4.068 3.960 -0.002 0.000 0.257 240 G HA3 0.109 4.068 3.960 -0.002 0.000 0.257 240 G C -0.637 174.397 174.900 0.224 0.000 1.038 240 G CA -0.199 44.978 45.100 0.128 0.000 0.809 240 G HN 0.304 nan 8.290 nan 0.000 0.526 241 W N 1.208 122.512 121.300 0.005 0.000 3.571 241 W HA 0.526 5.184 4.660 -0.002 0.000 0.294 241 W C -2.702 173.820 176.519 0.005 0.000 1.257 241 W CA -1.682 55.669 57.345 0.010 0.000 1.206 241 W CB 2.257 31.734 29.460 0.028 0.000 1.325 241 W HN -0.131 nan 8.180 nan 0.000 0.546 242 P HA 0.253 nan 4.420 nan 0.000 0.282 242 P C -0.249 176.760 177.300 -0.484 0.000 1.287 242 P CA -0.198 62.131 63.100 -1.284 0.000 0.792 242 P CB 1.220 32.092 31.700 -1.380 0.000 1.163 243 S N -0.478 115.028 115.700 -0.323 0.000 2.592 243 S HA 0.160 4.628 4.470 -0.002 0.000 0.271 243 S C 1.620 176.121 174.600 -0.165 0.000 1.326 243 S CA -0.624 57.479 58.200 -0.162 0.000 1.024 243 S CB -0.166 62.983 63.200 -0.086 0.000 0.921 243 S HN 0.240 nan 8.310 nan 0.000 0.527 244 I N 1.626 122.128 120.570 -0.114 0.000 2.208 244 I HA -0.150 4.019 4.170 -0.002 0.000 0.245 244 I C 2.384 178.458 176.117 -0.073 0.000 1.097 244 I CA 1.553 62.796 61.300 -0.095 0.000 1.363 244 I CB -1.736 36.222 38.000 -0.070 0.000 1.051 244 I HN 0.758 nan 8.210 nan 0.000 0.413 245 E N 0.844 121.007 120.200 -0.062 0.000 2.058 245 E HA -0.222 4.126 4.350 -0.002 0.000 0.194 245 E C 1.846 178.406 176.600 -0.066 0.000 0.997 245 E CA 1.483 57.855 56.400 -0.048 0.000 0.801 245 E CB -0.175 29.503 29.700 -0.036 0.000 0.746 245 E HN 0.408 nan 8.360 nan 0.000 0.450 246 D N -0.389 119.954 120.400 -0.095 0.000 2.144 246 D HA -0.079 4.560 4.640 -0.002 0.000 0.200 246 D C 1.888 178.098 176.300 -0.150 0.000 0.978 246 D CA 1.274 55.204 54.000 -0.117 0.000 0.833 246 D CB -0.399 40.318 40.800 -0.137 0.000 0.961 246 D HN 0.132 nan 8.370 nan 0.000 0.470 247 T N 0.652 115.099 114.554 -0.179 0.000 2.652 247 T HA -0.176 4.173 4.350 -0.002 0.000 0.267 247 T C 1.945 176.558 174.700 -0.145 0.000 1.039 247 T CA 1.070 63.032 62.100 -0.229 0.000 1.153 247 T CB -0.055 68.702 68.868 -0.184 0.000 0.863 247 T HN 0.126 nan 8.240 nan 0.000 0.428 248 R N 0.911 121.408 120.500 -0.004 0.000 2.094 248 R HA -0.148 4.191 4.340 -0.002 0.000 0.239 248 R C 2.631 178.959 176.300 0.047 0.000 1.137 248 R CA 1.705 57.860 56.100 0.091 0.000 0.943 248 R CB -0.573 29.755 30.300 0.047 0.000 0.850 248 R HN 0.394 nan 8.270 nan 0.000 0.433 249 A N -0.260 122.544 122.820 -0.028 0.000 1.940 249 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 249 A C 2.192 179.730 177.584 -0.077 0.000 1.176 249 A CA 2.010 54.012 52.037 -0.058 0.000 0.631 249 A CB -0.715 18.236 19.000 -0.083 0.000 0.814 249 A HN 0.485 nan 8.150 nan 0.000 0.446 250 S N -1.347 114.301 115.700 -0.086 0.000 2.345 250 S HA -0.109 4.360 4.470 -0.002 0.000 0.220 250 S C 1.754 176.434 174.600 0.132 0.000 1.031 250 S CA 1.360 59.539 58.200 -0.036 0.000 0.996 250 S CB -0.547 62.618 63.200 -0.059 0.000 0.882 250 S HN 0.547 nan 8.310 nan 0.000 0.445 251 F N 1.691 121.704 119.950 0.104 0.000 2.120 251 F HA -0.122 4.404 4.527 -0.002 0.000 0.300 251 F C 2.661 178.530 175.800 0.114 0.000 1.095 251 F CA 1.585 59.641 58.000 0.092 0.000 1.249 251 F CB -0.211 38.755 39.000 -0.058 0.000 0.995 251 F HN 0.324 nan 8.300 nan 0.000 0.480 252 E N -0.086 120.246 120.200 0.220 0.000 2.152 252 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 252 E C 2.047 178.660 176.600 0.022 0.000 0.983 252 E CA 0.586 57.049 56.400 0.105 0.000 0.818 252 E CB -0.157 29.572 29.700 0.047 0.000 0.758 252 E HN 0.367 nan 8.360 nan 0.000 0.467 253 K N 0.251 120.586 120.400 -0.108 0.000 2.057 253 K HA -0.120 4.199 4.320 -0.002 0.000 0.207 253 K C 1.739 178.222 176.600 -0.196 0.000 1.049 253 K CA 1.118 57.212 56.287 -0.322 0.000 0.931 253 K CB -0.024 32.079 32.500 -0.660 0.000 0.714 253 K HN 0.051 nan 8.250 nan 0.000 0.440 254 F N 0.316 120.365 119.950 0.165 0.000 2.367 254 F HA -0.061 4.464 4.527 -0.002 0.000 0.298 254 F C 2.439 178.330 175.800 0.152 0.000 1.094 254 F CA 0.813 58.930 58.000 0.194 0.000 1.409 254 F CB -0.654 38.469 39.000 0.206 0.000 1.064 254 F HN -0.042 nan 8.300 nan 0.000 0.528 255 T N -0.601 114.124 114.554 0.284 0.000 2.788 255 T HA -0.194 4.154 4.350 -0.002 0.000 0.268 255 T C 2.315 177.093 174.700 0.130 0.000 1.044 255 T CA 1.653 63.862 62.100 0.182 0.000 1.139 255 T CB -0.535 68.416 68.868 0.139 0.000 0.867 255 T HN 0.404 nan 8.240 nan 0.000 0.454 256 S N 1.636 117.403 115.700 0.112 0.000 2.419 256 S HA -0.012 4.457 4.470 -0.002 0.000 0.233 256 S C 1.807 176.474 174.600 0.111 0.000 1.016 256 S CA 0.801 59.054 58.200 0.089 0.000 0.974 256 S CB -0.736 62.499 63.200 0.059 0.000 0.786 256 S HN 0.506 nan 8.310 nan 0.000 0.492 257 L N 1.094 122.407 121.223 0.151 0.000 2.599 257 L HA 0.301 4.640 4.340 -0.002 0.000 0.230 257 L C 1.732 178.641 176.870 0.064 0.000 1.141 257 L CA 0.310 55.210 54.840 0.100 0.000 0.877 257 L CB -0.745 41.372 42.059 0.097 0.000 1.009 257 L HN 0.594 nan 8.230 nan 0.000 0.447 258 G N 0.615 109.461 108.800 0.076 0.000 2.160 258 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.244 258 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.244 258 G C -0.044 174.887 174.900 0.052 0.000 1.022 258 G CA -0.174 44.957 45.100 0.052 0.000 0.741 258 G HN 0.235 nan 8.290 nan 0.000 0.508 259 L N 0.201 121.480 121.223 0.094 0.000 2.322 259 L HA 0.545 4.883 4.340 -0.002 0.000 0.279 259 L C 0.553 177.495 176.870 0.120 0.000 1.036 259 L CA -1.095 53.793 54.840 0.080 0.000 0.807 259 L CB 1.267 43.391 42.059 0.108 0.000 1.226 259 L HN 0.174 nan 8.230 nan 0.000 0.433 260 D N 1.798 122.257 120.400 0.098 0.000 2.357 260 D HA 0.113 4.751 4.640 -0.002 0.000 0.242 260 D C -0.723 175.735 176.300 0.263 0.000 1.153 260 D CA 0.093 54.196 54.000 0.171 0.000 0.918 260 D CB 0.685 41.614 40.800 0.216 0.000 1.181 260 D HN 0.358 nan 8.370 nan 0.000 0.435 261 N N 2.094 120.935 118.700 0.235 0.000 2.269 261 N HA 0.293 5.031 4.740 -0.002 0.000 0.304 261 N C -0.930 174.660 175.510 0.132 0.000 1.072 261 N CA -0.528 52.697 53.050 0.291 0.000 0.802 261 N CB 1.858 40.532 38.487 0.312 0.000 1.348 261 N HN 0.464 nan 8.380 nan 0.000 0.484 262 Q N 0.657 120.537 119.800 0.134 0.000 2.372 262 Q HA 0.446 4.785 4.340 -0.002 0.000 0.273 262 Q C -0.951 175.022 176.000 -0.045 0.000 1.078 262 Q CA -0.877 54.871 55.803 -0.092 0.000 0.806 262 Q CB 2.991 31.558 28.738 -0.286 0.000 1.332 262 Q HN 0.261 nan 8.270 nan 0.000 0.435 263 V N 2.134 121.909 119.914 -0.231 0.000 2.406 263 V HA 0.140 4.259 4.120 -0.002 0.000 0.272 263 V C 0.987 176.952 176.094 -0.215 0.000 1.043 263 V CA 0.298 62.457 62.300 -0.235 0.000 0.915 263 V CB 0.918 32.456 31.823 -0.476 0.000 0.988 263 V HN 1.058 nan 8.190 nan 0.000 0.466 264 T N 0.421 114.874 114.554 -0.169 0.000 2.978 264 T HA 0.231 4.580 4.350 -0.002 0.000 0.248 264 T C 0.557 175.201 174.700 -0.094 0.000 1.018 264 T CA -0.031 61.981 62.100 -0.146 0.000 1.026 264 T CB 0.254 69.013 68.868 -0.182 0.000 1.032 264 T HN 0.629 nan 8.240 nan 0.000 0.485 265 E N 1.149 121.231 120.200 -0.196 0.000 4.120 265 E HA 0.314 4.663 4.350 -0.002 0.000 0.202 265 E C -1.175 175.381 176.600 -0.072 0.000 1.067 265 E CA -0.494 55.796 56.400 -0.183 0.000 1.424 265 E CB 0.781 29.963 29.700 -0.864 0.000 1.164 265 E HN 0.185 nan 8.360 nan 0.000 0.439 266 L N 2.919 124.191 121.223 0.082 0.000 2.462 266 L HA 0.141 4.480 4.340 -0.002 0.000 0.272 266 L C -0.655 176.577 176.870 0.604 0.000 1.166 266 L CA 0.650 55.607 54.840 0.194 0.000 0.880 266 L CB 0.028 42.094 42.059 0.012 0.000 1.142 266 L HN 0.175 nan 8.230 nan 0.000 0.473 267 D N 3.828 124.552 120.400 0.540 0.000 2.655 267 D HA 0.355 4.993 4.640 -0.002 0.000 0.229 267 D C -0.865 175.641 176.300 0.344 0.000 1.229 267 D CA -0.496 53.841 54.000 0.560 0.000 0.807 267 D CB 0.981 42.096 40.800 0.525 0.000 1.514 267 D HN 0.527 nan 8.370 nan 0.000 0.444 268 M N 1.807 121.544 119.600 0.229 0.000 2.018 268 M HA 0.331 4.810 4.480 -0.002 0.000 0.311 268 M C -0.589 175.739 176.300 0.047 0.000 0.928 268 M CA -0.513 54.827 55.300 0.067 0.000 0.911 268 M CB 1.222 33.714 32.600 -0.181 0.000 1.447 268 M HN 0.528 nan 8.290 nan 0.000 0.407 269 S N 2.969 118.706 115.700 0.061 0.000 2.568 269 S HA 0.164 4.633 4.470 -0.002 0.000 0.282 269 S C 1.157 175.700 174.600 -0.094 0.000 1.338 269 S CA -0.331 57.861 58.200 -0.013 0.000 1.045 269 S CB 0.543 63.781 63.200 0.064 0.000 0.873 269 S HN 0.830 nan 8.310 nan 0.000 0.516 270 L N 3.255 124.288 121.223 -0.317 0.000 2.362 270 L HA 0.004 4.343 4.340 -0.002 0.000 0.219 270 L C -0.078 176.559 176.870 -0.388 0.000 1.134 270 L CA 0.649 55.234 54.840 -0.424 0.000 0.807 270 L CB -0.407 41.242 42.059 -0.684 0.000 0.927 270 L HN 0.623 nan 8.230 nan 0.000 0.447 271 Y N -0.987 119.349 120.300 0.059 0.000 2.654 271 Y HA 0.634 5.183 4.550 -0.002 0.000 0.327 271 Y C 0.979 176.899 175.900 0.033 0.000 1.122 271 Y CA -1.223 56.885 58.100 0.014 0.000 1.227 271 Y CB 0.075 38.510 38.460 -0.042 0.000 1.370 271 Y HN -0.220 nan 8.280 nan 0.000 0.528 272 G N -0.841 108.072 108.800 0.188 0.000 2.574 272 G HA2 0.232 4.191 3.960 -0.002 0.000 0.248 272 G HA3 0.232 4.191 3.960 -0.002 0.000 0.248 272 G C -1.674 173.293 174.900 0.112 0.000 1.422 272 G CA -0.586 44.580 45.100 0.109 0.000 1.051 272 G HN 0.613 nan 8.290 nan 0.000 0.560 273 W N 0.977 122.176 121.300 -0.169 0.000 2.683 273 W HA 0.486 5.145 4.660 -0.003 0.000 0.329 273 W C -2.224 174.149 176.519 -0.244 0.000 1.037 273 W CA -1.639 55.560 57.345 -0.243 0.000 1.232 273 W CB 1.421 30.718 29.460 -0.272 0.000 1.390 273 W HN 0.314 nan 8.180 nan 0.000 0.465 274 P HA 0.155 nan 4.420 nan 0.000 0.269 274 P C -2.358 174.452 177.300 -0.816 0.000 1.215 274 P CA -0.785 61.349 63.100 -1.610 0.000 0.780 274 P CB 0.195 31.104 31.700 -1.319 0.000 0.898 275 P HA 0.030 nan 4.420 nan 0.000 0.218 275 P C -0.417 176.577 177.300 -0.509 0.000 1.793 275 P CA -0.092 62.760 63.100 -0.414 0.000 0.941 275 P CB -0.530 31.034 31.700 -0.226 0.000 1.919 276 T N -2.563 111.725 114.554 -0.442 0.000 2.944 276 T HA 0.613 4.962 4.350 -0.002 0.000 0.284 276 T C 0.583 175.045 174.700 -0.397 0.000 1.010 276 T CA -0.843 61.022 62.100 -0.391 0.000 1.025 276 T CB 1.534 70.235 68.868 -0.278 0.000 1.079 276 T HN 0.099 nan 8.240 nan 0.000 0.516 277 G N 0.464 109.033 108.800 -0.386 0.000 2.338 277 G HA2 0.546 4.504 3.960 -0.002 0.000 0.295 277 G HA3 0.546 4.504 3.960 -0.002 0.000 0.295 277 G C 0.249 174.775 174.900 -0.623 0.000 1.132 277 G CA -0.615 44.240 45.100 -0.410 0.000 0.922 277 G HN 1.109 nan 8.290 nan 0.000 0.427 278 A N 2.947 125.337 122.820 -0.716 0.000 2.445 278 A HA 0.502 4.820 4.320 -0.002 0.000 0.242 278 A C -0.173 177.152 177.584 -0.432 0.000 1.075 278 A CA -0.331 51.188 52.037 -0.862 0.000 0.777 278 A CB 0.081 18.702 19.000 -0.632 0.000 1.013 278 A HN 0.651 nan 8.150 nan 0.000 0.493 279 Y N 0.525 120.818 120.300 -0.012 0.000 2.597 279 Y HA 0.146 4.695 4.550 -0.002 0.000 0.336 279 Y C 2.017 177.858 175.900 -0.098 0.000 1.216 279 Y CA 1.097 59.181 58.100 -0.025 0.000 1.463 279 Y CB 0.449 38.915 38.460 0.011 0.000 1.303 279 Y HN 0.768 nan 8.280 nan 0.000 0.576 280 T N -3.008 111.563 114.554 0.028 0.000 3.022 280 T HA 0.165 4.513 4.350 -0.002 0.000 0.250 280 T C 0.362 174.992 174.700 -0.118 0.000 1.060 280 T CA 0.264 62.327 62.100 -0.061 0.000 1.013 280 T CB 0.058 68.895 68.868 -0.053 0.000 0.982 280 T HN 0.462 nan 8.240 nan 0.000 0.508 281 S N -0.472 115.163 115.700 -0.107 0.000 2.536 281 S HA 0.510 4.978 4.470 -0.002 0.000 0.287 281 S C 0.035 174.511 174.600 -0.207 0.000 1.101 281 S CA -0.788 57.318 58.200 -0.155 0.000 0.950 281 S CB 1.153 64.328 63.200 -0.042 0.000 1.056 281 S HN 0.105 nan 8.310 nan 0.000 0.481 282 Y N 2.674 122.906 120.300 -0.113 0.000 2.274 282 Y HA -0.062 4.486 4.550 -0.002 0.000 0.290 282 Y C 1.745 177.600 175.900 -0.076 0.000 1.145 282 Y CA 1.812 59.820 58.100 -0.153 0.000 1.203 282 Y CB -0.453 37.711 38.460 -0.494 0.000 0.984 282 Y HN 0.712 nan 8.280 nan 0.000 0.533 283 D N -0.656 119.796 120.400 0.087 0.000 2.269 283 D HA -0.126 4.512 4.640 -0.002 0.000 0.208 283 D C 1.208 177.494 176.300 -0.024 0.000 0.963 283 D CA 1.187 55.226 54.000 0.065 0.000 0.864 283 D CB -0.172 40.674 40.800 0.077 0.000 0.936 283 D HN 0.276 nan 8.370 nan 0.000 0.505 284 D N 0.090 120.447 120.400 -0.072 0.000 2.347 284 D HA 0.028 4.666 4.640 -0.002 0.000 0.215 284 D C 0.430 176.478 176.300 -0.420 0.000 0.976 284 D CA 0.183 54.110 54.000 -0.122 0.000 0.884 284 D CB 0.096 40.905 40.800 0.016 0.000 0.915 284 D HN 0.298 nan 8.370 nan 0.000 0.526 285 I N 3.496 123.731 120.570 -0.557 0.000 2.452 285 I HA 0.078 4.247 4.170 -0.002 0.000 0.287 285 I C -1.882 173.833 176.117 -0.670 0.000 1.079 285 I CA -1.609 59.117 61.300 -0.957 0.000 1.387 285 I CB 0.560 38.043 38.000 -0.862 0.000 1.404 285 I HN -0.229 nan 8.210 nan 0.000 0.522 286 P HA 0.064 nan 4.420 nan 0.000 0.275 286 P C 0.279 177.393 177.300 -0.311 0.000 1.228 286 P CA -0.261 62.656 63.100 -0.306 0.000 0.786 286 P CB 1.096 32.695 31.700 -0.169 0.000 0.927 287 E N 1.531 121.657 120.200 -0.123 0.000 2.204 287 E HA -0.148 4.201 4.350 -0.002 0.000 0.194 287 E C 1.386 178.010 176.600 0.039 0.000 0.989 287 E CA 1.037 57.445 56.400 0.012 0.000 0.824 287 E CB 0.152 29.904 29.700 0.087 0.000 0.756 287 E HN 0.538 nan 8.360 nan 0.000 0.477 288 E N 0.217 120.415 120.200 -0.003 0.000 2.204 288 E HA -0.179 4.169 4.350 -0.002 0.000 0.195 288 E C 2.049 178.662 176.600 0.021 0.000 0.990 288 E CA 0.418 56.831 56.400 0.022 0.000 0.821 288 E CB -0.007 29.701 29.700 0.013 0.000 0.750 288 E HN 0.093 nan 8.360 nan 0.000 0.477 289 L N 0.101 121.293 121.223 -0.052 0.000 2.072 289 L HA -0.101 4.238 4.340 -0.002 0.000 0.205 289 L C 1.918 178.825 176.870 0.061 0.000 1.079 289 L CA 1.370 56.178 54.840 -0.053 0.000 0.752 289 L CB -0.295 41.655 42.059 -0.181 0.000 0.906 289 L HN -0.017 nan 8.230 nan 0.000 0.436 290 F N -0.370 119.588 119.950 0.013 0.000 2.171 290 F HA -0.189 4.336 4.527 -0.002 0.000 0.300 290 F C 2.611 178.446 175.800 0.060 0.000 1.090 290 F CA 0.924 58.946 58.000 0.037 0.000 1.293 290 F CB -1.021 38.000 39.000 0.035 0.000 1.013 290 F HN 0.184 nan 8.300 nan 0.000 0.486 291 Q N 0.036 119.984 119.800 0.248 0.000 2.050 291 Q HA -0.133 4.205 4.340 -0.002 0.000 0.202 291 Q C 2.582 178.664 176.000 0.137 0.000 0.980 291 Q CA 1.601 57.502 55.803 0.165 0.000 0.840 291 Q CB -1.047 27.761 28.738 0.117 0.000 0.898 291 Q HN 0.378 nan 8.270 nan 0.000 0.424 292 A N 0.913 123.801 122.820 0.114 0.000 1.908 292 A HA -0.269 4.050 4.320 -0.002 0.000 0.218 292 A C 2.095 179.735 177.584 0.094 0.000 1.181 292 A CA 1.887 53.975 52.037 0.085 0.000 0.627 292 A CB -0.651 18.387 19.000 0.064 0.000 0.818 292 A HN 0.469 nan 8.150 nan 0.000 0.445 293 Q N -0.606 119.277 119.800 0.139 0.000 2.050 293 Q HA -0.151 4.188 4.340 -0.002 0.000 0.202 293 Q C 2.239 178.367 176.000 0.214 0.000 0.980 293 Q CA 1.680 57.577 55.803 0.156 0.000 0.840 293 Q CB -0.363 28.524 28.738 0.249 0.000 0.898 293 Q HN 0.616 nan 8.270 nan 0.000 0.424 294 A N 1.140 124.091 122.820 0.219 0.000 1.883 294 A HA -0.249 4.070 4.320 -0.002 0.000 0.217 294 A C 1.688 179.374 177.584 0.169 0.000 1.186 294 A CA 1.935 54.097 52.037 0.208 0.000 0.624 294 A CB -0.826 18.273 19.000 0.165 0.000 0.822 294 A HN 0.486 nan 8.150 nan 0.000 0.444 295 D N -0.862 119.606 120.400 0.114 0.000 2.116 295 D HA -0.176 4.463 4.640 -0.002 0.000 0.193 295 D C 2.099 178.424 176.300 0.040 0.000 0.998 295 D CA 1.738 55.772 54.000 0.056 0.000 0.836 295 D CB -0.269 40.547 40.800 0.026 0.000 0.951 295 D HN 0.408 nan 8.370 nan 0.000 0.449 296 R N -0.539 119.986 120.500 0.042 0.000 2.090 296 R HA -0.096 4.242 4.340 -0.002 0.000 0.228 296 R C 2.086 178.395 176.300 0.015 0.000 1.110 296 R CA 1.047 57.140 56.100 -0.012 0.000 0.973 296 R CB -0.860 29.405 30.300 -0.058 0.000 0.869 296 R HN 0.179 nan 8.270 nan 0.000 0.440 297 Y N 0.661 121.012 120.300 0.084 0.000 2.181 297 Y HA -0.162 4.387 4.550 -0.002 0.000 0.288 297 Y C 2.034 178.023 175.900 0.149 0.000 1.146 297 Y CA 1.998 60.189 58.100 0.152 0.000 1.164 297 Y CB -0.685 37.853 38.460 0.130 0.000 0.982 297 Y HN 0.270 nan 8.280 nan 0.000 0.515 298 D N -0.473 120.074 120.400 0.245 0.000 2.104 298 D HA -0.207 4.432 4.640 -0.002 0.000 0.194 298 D C 1.920 178.296 176.300 0.126 0.000 0.994 298 D CA 1.856 55.957 54.000 0.168 0.000 0.830 298 D CB -0.104 40.776 40.800 0.134 0.000 0.959 298 D HN 0.407 nan 8.370 nan 0.000 0.452 299 Q N -0.761 119.072 119.800 0.054 0.000 2.084 299 Q HA -0.111 4.228 4.340 -0.002 0.000 0.202 299 Q C 2.255 178.221 176.000 -0.056 0.000 0.978 299 Q CA 0.858 56.662 55.803 0.001 0.000 0.844 299 Q CB -0.179 28.535 28.738 -0.040 0.000 0.898 299 Q HN 0.301 nan 8.270 nan 0.000 0.426 300 L N -0.173 120.995 121.223 -0.092 0.000 1.989 300 L HA -0.174 4.165 4.340 -0.002 0.000 0.211 300 L C 1.894 178.388 176.870 -0.627 0.000 1.071 300 L CA 1.792 56.410 54.840 -0.370 0.000 0.749 300 L CB -0.449 41.424 42.059 -0.310 0.000 0.890 300 L HN 0.106 nan 8.230 nan 0.000 0.431 301 F N -0.030 119.733 119.950 -0.312 0.000 2.365 301 F HA -0.112 4.413 4.527 -0.002 0.000 0.300 301 F C 2.377 178.186 175.800 0.016 0.000 1.090 301 F CA 1.136 59.049 58.000 -0.145 0.000 1.408 301 F CB -0.375 38.665 39.000 0.066 0.000 1.060 301 F HN 0.215 nan 8.300 nan 0.000 0.534 302 E N -0.053 120.226 120.200 0.132 0.000 2.077 302 E HA -0.234 4.115 4.350 -0.002 0.000 0.193 302 E C 2.109 178.736 176.600 0.044 0.000 0.989 302 E CA 1.145 57.605 56.400 0.099 0.000 0.800 302 E CB -0.352 29.391 29.700 0.072 0.000 0.746 302 E HN 0.244 nan 8.360 nan 0.000 0.452 303 L N 0.441 121.628 121.223 -0.059 0.000 1.970 303 L HA -0.242 4.097 4.340 -0.002 0.000 0.212 303 L C 2.025 178.900 176.870 0.008 0.000 1.071 303 L CA 1.831 56.635 54.840 -0.059 0.000 0.751 303 L CB -0.761 41.220 42.059 -0.131 0.000 0.889 303 L HN 0.134 nan 8.230 nan 0.000 0.432 304 Y N 0.405 120.608 120.300 -0.162 0.000 2.102 304 Y HA -0.288 4.260 4.550 -0.002 0.000 0.280 304 Y C 2.841 178.761 175.900 0.034 0.000 1.178 304 Y CA 1.601 59.518 58.100 -0.306 0.000 1.146 304 Y CB -1.144 36.908 38.460 -0.679 0.000 0.968 304 Y HN 0.416 nan 8.280 nan 0.000 0.504 305 E N 0.561 120.980 120.200 0.366 0.000 2.051 305 E HA -0.259 4.089 4.350 -0.002 0.000 0.192 305 E C 2.208 178.910 176.600 0.170 0.000 0.991 305 E CA 1.319 57.916 56.400 0.328 0.000 0.799 305 E CB -0.147 29.739 29.700 0.311 0.000 0.748 305 E HN 0.672 nan 8.360 nan 0.000 0.449 306 E N 0.256 120.524 120.200 0.113 0.000 2.130 306 E HA -0.185 4.163 4.350 -0.002 0.000 0.196 306 E C 1.530 178.155 176.600 0.042 0.000 0.998 306 E CA 0.991 57.430 56.400 0.064 0.000 0.806 306 E CB -0.023 29.698 29.700 0.035 0.000 0.738 306 E HN 0.262 nan 8.360 nan 0.000 0.459 307 L N 1.261 122.492 121.223 0.015 0.000 2.872 307 L HA 0.145 4.484 4.340 -0.002 0.000 0.245 307 L C 1.877 178.712 176.870 -0.059 0.000 1.211 307 L CA 0.153 54.959 54.840 -0.057 0.000 1.013 307 L CB 0.331 42.279 42.059 -0.185 0.000 1.326 307 L HN 0.127 nan 8.230 nan 0.000 0.525 308 S N -0.143 115.592 115.700 0.057 0.000 2.447 308 S HA -0.120 4.349 4.470 -0.002 0.000 0.233 308 S C 2.055 176.694 174.600 0.064 0.000 1.006 308 S CA 0.786 59.067 58.200 0.136 0.000 0.957 308 S CB 0.044 63.373 63.200 0.215 0.000 0.773 308 S HN 0.398 nan 8.310 nan 0.000 0.507 309 A N 1.677 124.515 122.820 0.029 0.000 2.067 309 A HA 0.008 4.326 4.320 -0.002 0.000 0.219 309 A C 2.377 179.967 177.584 0.010 0.000 1.158 309 A CA 1.764 53.815 52.037 0.023 0.000 0.661 309 A CB -1.168 17.845 19.000 0.022 0.000 0.801 309 A HN 0.791 nan 8.150 nan 0.000 0.452 310 T N -3.053 111.483 114.554 -0.031 0.000 3.069 310 T HA 0.473 4.821 4.350 -0.002 0.000 0.252 310 T C 0.233 174.870 174.700 -0.105 0.000 1.053 310 T CA -0.135 61.940 62.100 -0.042 0.000 0.964 310 T CB -0.357 68.485 68.868 -0.043 0.000 1.005 310 T HN 0.214 nan 8.240 nan 0.000 0.532 311 I N 2.368 122.850 120.570 -0.145 0.000 2.439 311 I HA 0.308 4.477 4.170 -0.002 0.000 0.285 311 I C 0.946 177.030 176.117 -0.055 0.000 1.021 311 I CA -0.807 60.356 61.300 -0.229 0.000 1.091 311 I CB 2.282 39.950 38.000 -0.553 0.000 1.242 311 I HN 0.132 nan 8.210 nan 0.000 0.439 312 S N 2.403 118.089 115.700 -0.024 0.000 2.486 312 S HA 0.138 4.607 4.470 -0.002 0.000 0.220 312 S C 0.667 175.295 174.600 0.046 0.000 1.011 312 S CA -0.159 58.069 58.200 0.047 0.000 0.921 312 S CB 0.343 63.586 63.200 0.072 0.000 0.785 312 S HN 0.552 nan 8.310 nan 0.000 0.517 313 S N 0.013 115.666 115.700 -0.078 0.000 2.543 313 S HA 0.570 5.038 4.470 -0.002 0.000 0.273 313 S C -1.675 172.743 174.600 -0.304 0.000 1.152 313 S CA -0.581 57.559 58.200 -0.099 0.000 0.910 313 S CB 1.742 64.887 63.200 -0.092 0.000 1.105 313 S HN 0.165 nan 8.310 nan 0.000 0.465 314 V N 4.149 123.875 119.914 -0.314 0.000 2.407 314 V HA 0.562 4.681 4.120 -0.002 0.000 0.291 314 V C -0.254 175.715 176.094 -0.208 0.000 1.018 314 V CA -0.434 61.586 62.300 -0.467 0.000 0.842 314 V CB 1.645 32.958 31.823 -0.851 0.000 0.996 314 V HN 0.900 nan 8.190 nan 0.000 0.426 315 T N 5.738 120.180 114.554 -0.187 0.000 2.791 315 T HA 0.581 4.930 4.350 -0.002 0.000 0.288 315 T C -0.384 174.323 174.700 0.011 0.000 0.999 315 T CA -0.177 61.914 62.100 -0.015 0.000 0.952 315 T CB 0.485 69.371 68.868 0.029 0.000 0.938 315 T HN 0.257 nan 8.240 nan 0.000 0.444 316 F N 1.678 121.773 119.950 0.241 0.000 2.471 316 F HA 0.198 4.723 4.527 -0.002 0.000 0.353 316 F C 0.929 176.929 175.800 0.334 0.000 1.113 316 F CA -0.633 57.565 58.000 0.331 0.000 1.262 316 F CB 0.692 39.849 39.000 0.261 0.000 1.146 316 F HN 0.606 nan 8.300 nan 0.000 0.578 317 W N 4.931 126.533 121.300 0.503 0.000 1.694 317 W HA 0.444 5.102 4.660 -0.003 0.000 0.425 317 W C 0.077 176.872 176.519 0.461 0.000 0.615 317 W CA 0.287 57.858 57.345 0.377 0.000 2.237 317 W CB -0.289 29.412 29.460 0.400 0.000 1.478 317 W HN 0.675 nan 8.180 nan 0.000 0.427 318 G N 0.471 109.275 108.800 0.006 0.000 2.369 318 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.295 318 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.295 318 G C -0.402 174.091 174.900 -0.677 0.000 1.298 318 G CA -0.639 44.333 45.100 -0.214 0.000 0.940 318 G HN 0.108 nan 8.290 nan 0.000 0.536 319 I N 0.518 120.755 120.570 -0.554 0.000 3.132 319 I HA 0.572 4.740 4.170 -0.002 0.000 0.255 319 I C 1.312 177.265 176.117 -0.273 0.000 1.118 319 I CA 0.910 61.964 61.300 -0.409 0.000 1.463 319 I CB 0.303 38.185 38.000 -0.197 0.000 1.356 319 I HN 0.867 nan 8.210 nan 0.000 0.463 320 A N -0.084 122.755 122.820 0.032 0.000 2.527 320 A HA 0.382 4.700 4.320 -0.002 0.000 0.293 320 A C -0.380 177.542 177.584 0.564 0.000 1.117 320 A CA -0.469 51.780 52.037 0.352 0.000 0.723 320 A CB 0.848 20.081 19.000 0.389 0.000 1.313 320 A HN 0.125 nan 8.150 nan 0.000 0.411 321 D N 0.361 121.036 120.400 0.459 0.000 2.309 321 D HA -0.166 4.473 4.640 -0.002 0.000 0.212 321 D C 1.487 177.948 176.300 0.269 0.000 0.968 321 D CA 1.798 56.004 54.000 0.344 0.000 0.882 321 D CB -0.271 40.627 40.800 0.162 0.000 0.918 321 D HN 0.785 nan 8.370 nan 0.000 0.503 322 N N -0.696 118.119 118.700 0.193 0.000 2.512 322 N HA -0.182 4.556 4.740 -0.002 0.000 0.183 322 N C 0.460 176.164 175.510 0.323 0.000 1.073 322 N CA 0.442 53.608 53.050 0.193 0.000 0.911 322 N CB -0.030 38.487 38.487 0.050 0.000 0.964 322 N HN 0.176 nan 8.380 nan 0.000 0.447 323 H N -0.291 118.946 119.070 0.278 0.000 3.078 323 H HA 0.358 4.913 4.556 -0.002 0.000 0.319 323 H C -1.716 173.842 175.328 0.384 0.000 0.995 323 H CA -0.532 55.688 56.048 0.286 0.000 1.417 323 H CB 1.378 31.277 29.762 0.229 0.000 1.598 323 H HN 0.018 nan 8.280 nan 0.000 0.515 324 T N 4.759 119.424 114.554 0.185 0.000 3.041 324 T HA -0.010 4.339 4.350 -0.002 0.000 0.321 324 T C 0.614 175.442 174.700 0.214 0.000 1.184 324 T CA -0.856 61.438 62.100 0.322 0.000 1.050 324 T CB 0.519 69.520 68.868 0.220 0.000 1.159 324 T HN 0.789 nan 8.240 nan 0.000 0.469 325 W N 3.091 124.492 121.300 0.169 0.000 2.468 325 W HA -0.017 4.641 4.660 -0.003 0.000 0.262 325 W C 0.487 177.100 176.519 0.157 0.000 1.241 325 W CA 0.431 57.875 57.345 0.165 0.000 1.232 325 W CB -1.173 28.447 29.460 0.267 0.000 1.124 325 W HN 0.599 nan 8.180 nan 0.000 0.597 326 L N 0.997 121.853 121.223 -0.612 0.000 2.362 326 L HA -0.158 4.181 4.340 -0.002 0.000 0.219 326 L C 2.223 178.971 176.870 -0.203 0.000 1.134 326 L CA 1.231 55.697 54.840 -0.624 0.000 0.807 326 L CB -0.684 41.120 42.059 -0.424 0.000 0.927 326 L HN -0.189 nan 8.230 nan 0.000 0.447 327 D N 0.390 120.751 120.400 -0.064 0.000 2.097 327 D HA -0.191 4.447 4.640 -0.002 0.000 0.197 327 D C 1.704 178.003 176.300 -0.001 0.000 0.984 327 D CA 1.654 55.659 54.000 0.008 0.000 0.826 327 D CB -0.271 40.566 40.800 0.062 0.000 0.973 327 D HN 0.485 nan 8.370 nan 0.000 0.460 328 D N 0.614 121.025 120.400 0.019 0.000 2.123 328 D HA -0.219 4.420 4.640 -0.002 0.000 0.196 328 D C 1.976 178.294 176.300 0.030 0.000 0.992 328 D CA 1.226 55.254 54.000 0.048 0.000 0.833 328 D CB -0.466 40.407 40.800 0.122 0.000 0.954 328 D HN 0.103 nan 8.370 nan 0.000 0.455 329 R N -0.042 120.446 120.500 -0.021 0.000 2.153 329 R HA 0.170 4.509 4.340 -0.002 0.000 0.218 329 R C 2.177 178.529 176.300 0.086 0.000 1.072 329 R CA 1.068 57.194 56.100 0.043 0.000 0.990 329 R CB -0.238 29.984 30.300 -0.130 0.000 0.889 329 R HN 0.247 nan 8.270 nan 0.000 0.452 330 A N 0.873 123.691 122.820 -0.003 0.000 1.873 330 A HA -0.112 4.207 4.320 -0.002 0.000 0.215 330 A C 2.067 179.624 177.584 -0.045 0.000 1.186 330 A CA 1.203 53.217 52.037 -0.038 0.000 0.616 330 A CB -0.372 18.614 19.000 -0.024 0.000 0.823 330 A HN 0.304 nan 8.150 nan 0.000 0.442 331 R N -0.561 119.918 120.500 -0.035 0.000 2.096 331 R HA -0.145 4.194 4.340 -0.002 0.000 0.235 331 R C 2.246 178.504 176.300 -0.070 0.000 1.127 331 R CA 1.392 57.462 56.100 -0.049 0.000 0.968 331 R CB -0.307 29.976 30.300 -0.029 0.000 0.861 331 R HN 0.757 nan 8.270 nan 0.000 0.440 332 E N 0.005 120.164 120.200 -0.068 0.000 2.085 332 E HA -0.202 4.146 4.350 -0.002 0.000 0.194 332 E C 0.785 177.171 176.600 -0.356 0.000 0.994 332 E CA 1.288 57.575 56.400 -0.189 0.000 0.801 332 E CB 0.089 29.686 29.700 -0.172 0.000 0.743 332 E HN 0.406 nan 8.360 nan 0.000 0.453 333 Y N -0.555 119.652 120.300 -0.155 0.000 2.457 333 Y HA 0.219 4.768 4.550 -0.002 0.000 0.263 333 Y C 0.610 176.382 175.900 -0.213 0.000 1.164 333 Y CA 0.065 58.037 58.100 -0.214 0.000 1.274 333 Y CB 0.743 39.009 38.460 -0.323 0.000 1.097 333 Y HN -0.023 nan 8.280 nan 0.000 0.523 334 N N 0.618 119.266 118.700 -0.086 0.000 2.571 334 N HA 0.041 4.779 4.740 -0.002 0.000 0.298 334 N C -0.722 174.725 175.510 -0.105 0.000 1.671 334 N CA 0.067 53.046 53.050 -0.118 0.000 0.900 334 N CB 0.146 38.540 38.487 -0.155 0.000 1.365 334 N HN 0.237 nan 8.380 nan 0.000 0.493 335 N N 0.663 119.301 118.700 -0.104 0.000 2.725 335 N HA -0.213 4.525 4.740 -0.002 0.000 0.249 335 N C 0.942 176.407 175.510 -0.075 0.000 1.103 335 N CA 1.299 54.296 53.050 -0.089 0.000 0.707 335 N CB -1.177 37.263 38.487 -0.079 0.000 1.043 335 N HN 0.680 nan 8.380 nan 0.000 0.553 336 G N -2.731 106.024 108.800 -0.076 0.000 2.176 336 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.232 336 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.232 336 G C -0.115 174.755 174.900 -0.050 0.000 0.986 336 G CA 0.258 45.324 45.100 -0.057 0.000 0.643 336 G HN 0.449 nan 8.290 nan 0.000 0.522 337 V N -0.010 119.866 119.914 -0.063 0.000 2.823 337 V HA 0.973 5.091 4.120 -0.002 0.000 0.312 337 V C 0.590 176.635 176.094 -0.082 0.000 1.072 337 V CA 0.301 62.564 62.300 -0.063 0.000 0.937 337 V CB 1.605 33.391 31.823 -0.061 0.000 1.013 337 V HN 1.916 nan 8.190 nan 0.000 0.430 338 G N 2.070 110.824 108.800 -0.078 0.000 2.316 338 G HA2 0.354 4.313 3.960 -0.002 0.000 0.468 338 G HA3 0.354 4.313 3.960 -0.002 0.000 0.468 338 G C -2.070 172.793 174.900 -0.062 0.000 1.523 338 G CA -0.345 44.702 45.100 -0.088 0.000 0.972 338 G HN 0.745 nan 8.290 nan 0.000 0.667 339 V N 1.351 121.239 119.914 -0.043 0.000 2.962 339 V HA 0.828 4.947 4.120 -0.002 0.000 0.313 339 V C -1.108 175.064 176.094 0.131 0.000 1.099 339 V CA -0.681 61.577 62.300 -0.070 0.000 0.971 339 V CB 2.223 33.776 31.823 -0.449 0.000 1.028 339 V HN 0.935 nan 8.190 nan 0.000 0.430 340 D N 2.063 122.548 120.400 0.142 0.000 2.490 340 D HA 0.784 5.423 4.640 -0.002 0.000 0.232 340 D C -0.857 175.558 176.300 0.191 0.000 1.053 340 D CA -0.290 53.796 54.000 0.143 0.000 0.914 340 D CB 2.462 43.310 40.800 0.081 0.000 1.431 340 D HN 0.717 nan 8.370 nan 0.000 0.483 341 A N 2.672 125.576 122.820 0.141 0.000 2.893 341 A HA 0.449 4.768 4.320 -0.002 0.000 0.333 341 A C -2.258 175.363 177.584 0.063 0.000 1.152 341 A CA -0.967 51.191 52.037 0.202 0.000 0.782 341 A CB 1.176 20.429 19.000 0.421 0.000 1.108 341 A HN 0.343 nan 8.150 nan 0.000 0.469 342 P HA 0.230 nan 4.420 nan 0.000 0.267 342 P C -0.203 177.046 177.300 -0.085 0.000 1.289 342 P CA 0.233 63.220 63.100 -0.188 0.000 0.866 342 P CB 0.195 31.676 31.700 -0.365 0.000 1.309 343 F N 0.038 120.096 119.950 0.180 0.000 2.535 343 F HA 0.229 4.755 4.527 -0.002 0.000 0.367 343 F C 1.997 177.626 175.800 -0.286 0.000 1.096 343 F CA -1.133 56.840 58.000 -0.045 0.000 1.088 343 F CB -0.093 38.859 39.000 -0.080 0.000 1.387 343 F HN -0.409 nan 8.300 nan 0.000 0.494 344 V N -2.008 117.619 119.914 -0.478 0.000 3.541 344 V HA 0.244 4.363 4.120 -0.002 0.000 0.267 344 V C -0.349 175.236 176.094 -0.849 0.000 1.213 344 V CA 0.646 62.487 62.300 -0.765 0.000 1.149 344 V CB -1.183 30.006 31.823 -1.056 0.000 0.822 344 V HN 0.329 nan 8.190 nan 0.000 0.462 345 F N 2.538 122.379 119.950 -0.181 0.000 2.482 345 F HA 0.682 5.208 4.527 -0.002 0.000 0.331 345 F C 0.236 175.997 175.800 -0.065 0.000 1.115 345 F CA -2.030 55.867 58.000 -0.170 0.000 0.955 345 F CB 1.100 40.015 39.000 -0.142 0.000 1.136 345 F HN 0.161 nan 8.300 nan 0.000 0.452 346 D N 1.120 121.541 120.400 0.035 0.000 2.433 346 D HA 0.011 4.649 4.640 -0.002 0.000 0.255 346 D C 1.362 177.597 176.300 -0.110 0.000 1.226 346 D CA -0.078 53.893 54.000 -0.048 0.000 1.015 346 D CB 0.153 40.879 40.800 -0.123 0.000 1.091 346 D HN 0.687 nan 8.370 nan 0.000 0.527 347 H N -0.514 118.360 119.070 -0.326 0.000 2.491 347 H HA -0.013 4.541 4.556 -0.002 0.000 0.290 347 H C 0.012 175.069 175.328 -0.451 0.000 1.050 347 H CA 0.738 56.511 56.048 -0.460 0.000 1.309 347 H CB -0.274 28.915 29.762 -0.955 0.000 1.392 347 H HN 0.286 nan 8.280 nan 0.000 0.554 348 N N 0.271 118.460 118.700 -0.851 0.000 2.268 348 N HA -0.037 4.702 4.740 -0.002 0.000 0.204 348 N C -0.478 174.897 175.510 -0.224 0.000 1.124 348 N CA 0.063 52.779 53.050 -0.556 0.000 0.838 348 N CB -0.002 38.255 38.487 -0.382 0.000 0.994 348 N HN 0.290 nan 8.380 nan 0.000 0.489 349 Y N -1.028 119.251 120.300 -0.034 0.000 4.841 349 Y HA -0.273 4.275 4.550 -0.002 0.000 0.242 349 Y C 0.384 176.216 175.900 -0.114 0.000 1.002 349 Y CA 0.030 58.115 58.100 -0.026 0.000 2.011 349 Y CB -2.418 36.087 38.460 0.076 0.000 1.554 349 Y HN 0.088 nan 8.280 nan 0.000 0.618 350 R N 0.751 121.219 120.500 -0.053 0.000 2.490 350 R HA 0.534 4.873 4.340 -0.002 0.000 0.278 350 R C 0.560 176.749 176.300 -0.185 0.000 1.069 350 R CA -0.170 55.780 56.100 -0.249 0.000 1.080 350 R CB 1.185 31.288 30.300 -0.327 0.000 1.030 350 R HN 0.116 nan 8.270 nan 0.000 0.491 351 V N -0.201 119.543 119.914 -0.283 0.000 2.843 351 V HA 0.213 4.332 4.120 -0.002 0.000 0.305 351 V C 0.029 175.964 176.094 -0.264 0.000 1.065 351 V CA -0.269 61.826 62.300 -0.342 0.000 1.116 351 V CB 0.564 31.922 31.823 -0.776 0.000 0.968 351 V HN 0.635 nan 8.190 nan 0.000 0.487 352 K N 3.435 123.659 120.400 -0.294 0.000 2.211 352 K HA 0.505 4.823 4.320 -0.002 0.000 0.237 352 K C -1.966 174.578 176.600 -0.094 0.000 1.002 352 K CA -1.844 54.288 56.287 -0.259 0.000 0.885 352 K CB 1.383 33.639 32.500 -0.407 0.000 1.136 352 K HN 0.323 nan 8.250 nan 0.000 0.448 353 P HA -0.266 nan 4.420 nan 0.000 0.217 353 P C 0.757 178.127 177.300 0.117 0.000 1.148 353 P CA 1.486 64.691 63.100 0.174 0.000 0.834 353 P CB 0.073 31.860 31.700 0.145 0.000 0.783 354 A N -1.382 121.440 122.820 0.003 0.000 1.940 354 A HA -0.251 4.068 4.320 -0.002 0.000 0.219 354 A C 2.276 179.725 177.584 -0.226 0.000 1.176 354 A CA 1.695 53.703 52.037 -0.047 0.000 0.631 354 A CB -1.865 17.102 19.000 -0.055 0.000 0.814 354 A HN 0.251 nan 8.150 nan 0.000 0.446 355 Y N -1.122 118.904 120.300 -0.457 0.000 2.133 355 Y HA -0.243 4.305 4.550 -0.002 0.000 0.287 355 Y C 2.130 177.775 175.900 -0.426 0.000 1.134 355 Y CA 1.899 59.622 58.100 -0.628 0.000 1.133 355 Y CB -0.552 37.389 38.460 -0.866 0.000 0.987 355 Y HN 0.422 nan 8.280 nan 0.000 0.502 356 W N 0.732 121.902 121.300 -0.216 0.000 2.342 356 W HA -0.172 4.487 4.660 -0.002 0.000 0.297 356 W C 2.241 178.617 176.519 -0.238 0.000 1.213 356 W CA 0.844 58.045 57.345 -0.239 0.000 1.251 356 W CB -0.160 29.290 29.460 -0.017 0.000 1.136 356 W HN -0.107 nan 8.180 nan 0.000 0.526 357 R N 0.457 120.987 120.500 0.049 0.000 2.236 357 R HA 0.009 4.347 4.340 -0.002 0.000 0.208 357 R C 1.761 178.034 176.300 -0.044 0.000 1.036 357 R CA 1.226 57.359 56.100 0.055 0.000 1.001 357 R CB -0.894 29.473 30.300 0.111 0.000 0.896 357 R HN 0.504 nan 8.270 nan 0.000 0.464 358 I N -3.369 117.066 120.570 -0.226 0.000 3.854 358 I HA 0.155 4.324 4.170 -0.002 0.000 0.312 358 I C 1.639 177.613 176.117 -0.238 0.000 1.273 358 I CA 0.297 61.445 61.300 -0.254 0.000 1.298 358 I CB 0.068 37.705 38.000 -0.606 0.000 1.071 358 I HN -0.199 nan 8.210 nan 0.000 0.428 359 I N 2.352 122.658 120.570 -0.439 0.000 2.852 359 I HA -0.009 4.160 4.170 -0.002 0.000 0.264 359 I C 0.904 176.805 176.117 -0.360 0.000 1.179 359 I CA 0.421 61.438 61.300 -0.471 0.000 1.480 359 I CB -0.311 37.229 38.000 -0.766 0.000 1.111 359 I HN 0.462 nan 8.210 nan 0.000 0.441 360 D N -0.781 119.495 120.400 -0.206 0.000 2.363 360 D HA -0.102 4.537 4.640 -0.002 0.000 0.240 360 D C 0.465 176.675 176.300 -0.150 0.000 1.236 360 D CA 0.525 54.464 54.000 -0.102 0.000 0.927 360 D CB 0.076 40.916 40.800 0.066 0.000 1.150 360 D HN 0.181 nan 8.370 nan 0.000 0.458 361 H N -0.994 118.108 119.070 0.053 0.000 2.488 361 H HA 0.065 4.619 4.556 -0.002 0.000 0.294 361 H C -0.283 175.163 175.328 0.197 0.000 1.088 361 H CA -0.398 55.689 56.048 0.065 0.000 1.086 361 H CB -0.805 28.987 29.762 0.051 0.000 1.569 361 H HN 0.535 nan 8.280 nan 0.000 0.548 362 H N 1.446 120.626 119.070 0.183 0.000 2.732 362 H HA 0.062 4.616 4.556 -0.002 0.000 0.351 362 H C 0.340 175.731 175.328 0.106 0.000 1.090 362 H CA 0.125 56.216 56.048 0.071 0.000 1.431 362 H CB 0.380 30.097 29.762 -0.074 0.000 1.447 362 H HN 0.297 nan 8.280 nan 0.000 0.582 363 H N 4.444 123.648 119.070 0.223 0.000 3.038 363 H HA 0.093 4.648 4.556 -0.002 0.000 0.223 363 H C -0.190 175.184 175.328 0.076 0.000 1.400 363 H CA -0.368 55.729 56.048 0.081 0.000 1.153 363 H CB -1.162 28.623 29.762 0.038 0.000 2.234 363 H HN 0.963 nan 8.280 nan 0.000 0.541 364 H N -0.410 118.728 119.070 0.113 0.000 2.586 364 H HA 0.217 4.772 4.556 -0.002 0.000 0.273 364 H C -0.498 174.761 175.328 -0.115 0.000 0.997 364 H CA -0.028 55.919 56.048 -0.167 0.000 1.177 364 H CB 0.424 30.037 29.762 -0.250 0.000 1.471 364 H HN 0.464 nan 8.280 nan 0.000 0.538 365 H N 0.146 119.188 119.070 -0.047 0.000 4.716 365 H HA -0.171 4.383 4.556 -0.002 0.000 0.254 365 H C -0.585 174.526 175.328 -0.362 0.000 0.526 365 H CA 0.451 56.427 56.048 -0.120 0.000 0.674 365 H CB -0.194 29.580 29.762 0.020 0.000 0.898 365 H HN 0.523 nan 8.280 nan 0.000 0.304 366 H N 0.000 119.247 119.070 0.295 0.000 2.539 366 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 366 H CA 0.000 56.168 56.048 0.200 0.000 1.023 366 H CB 0.000 29.869 29.762 0.178 0.000 1.292 366 H HN 0.000 nan 8.280 nan 0.000 0.496