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 2w2l_1_C DATA FIRST_RESID 2 DATA SEQUENCE PRPRVLLLGD PARHLDDLWS DFQQKFEVIP ANLTTHDGFK QALREKRYGD DATA SEQUENCE FEAIIKLAVE NGTESYPWNA DLISHLPSSL KVFAAAGAGF DWLDLDALNE DATA SEQUENCE RGVAFANSRG AGDTATSDLA LYLILSVFRL ASYSERAART GDPETFNRVH DATA SEQUENCE LEIGKSAHNP RGHVLGAVGL GAIQKEIARK AVHGLGMKLV YYDVAPADAE DATA SEQUENCE TEKALGAERV DSLEELARRS DCVSVSVPYM KLTHHLIDEA FFAAMKPGSR DATA SEQUENCE IVNTARGPVI SQDALIAALK SGKLLSAGLD VHEFEPQVSK ELIEMKHVTL DATA SEQUENCE TTHIGGVAIE TFHEFERLTM TNIDRFLLQG KPLLTPAGKV FAPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.263 177.300 -0.061 0.000 1.155 2 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 2 P CB 0.000 31.678 31.700 -0.036 0.000 0.726 3 R N 2.057 122.527 120.500 -0.049 0.000 2.278 3 R HA 0.394 4.734 4.340 -0.000 0.000 0.322 3 R C -2.424 173.899 176.300 0.039 0.000 1.058 3 R CA -1.434 54.624 56.100 -0.071 0.000 0.991 3 R CB 0.942 31.204 30.300 -0.063 0.000 1.140 3 R HN 0.068 nan 8.270 nan 0.000 0.518 4 P HA 0.042 nan 4.420 nan 0.000 0.270 4 P C -0.748 176.722 177.300 0.285 0.000 1.223 4 P CA -0.101 63.131 63.100 0.220 0.000 0.785 4 P CB 0.715 32.598 31.700 0.306 0.000 0.923 5 R N -0.407 120.211 120.500 0.196 0.000 2.888 5 R HA 0.856 5.196 4.340 -0.000 0.000 0.266 5 R C -1.452 174.936 176.300 0.147 0.000 1.020 5 R CA -1.244 54.949 56.100 0.155 0.000 0.963 5 R CB 1.387 31.781 30.300 0.155 0.000 1.197 5 R HN 0.153 nan 8.270 nan 0.000 0.481 6 V N 1.926 121.875 119.914 0.060 0.000 3.999 6 V HA 0.036 4.155 4.120 -0.000 0.000 0.256 6 V C -1.117 174.895 176.094 -0.137 0.000 0.895 6 V CA -0.582 61.693 62.300 -0.042 0.000 1.233 6 V CB 1.091 32.857 31.823 -0.096 0.000 0.783 6 V HN 0.620 nan 8.190 nan 0.000 0.493 7 L N 4.350 125.351 121.223 -0.370 0.000 2.410 7 L HA 0.549 4.889 4.340 -0.000 0.000 0.273 7 L C -0.355 176.326 176.870 -0.314 0.000 1.144 7 L CA 0.216 54.706 54.840 -0.583 0.000 0.863 7 L CB 1.118 42.459 42.059 -1.195 0.000 1.140 7 L HN 0.604 nan 8.230 nan 0.000 0.463 8 L N 6.531 127.619 121.223 -0.225 0.000 2.280 8 L HA 0.427 4.767 4.340 -0.000 0.000 0.287 8 L C -0.928 175.841 176.870 -0.167 0.000 1.023 8 L CA -0.100 54.676 54.840 -0.107 0.000 0.819 8 L CB 0.952 43.030 42.059 0.032 0.000 1.212 8 L HN 0.509 nan 8.230 nan 0.000 0.420 9 L N 7.645 128.768 121.223 -0.168 0.000 2.334 9 L HA 0.520 4.860 4.340 -0.000 0.000 0.286 9 L C 1.141 177.908 176.870 -0.173 0.000 1.108 9 L CA 0.285 55.018 54.840 -0.179 0.000 0.875 9 L CB -0.447 41.525 42.059 -0.144 0.000 1.246 9 L HN 1.003 nan 8.230 nan 0.000 0.439 10 G N 3.611 112.312 108.800 -0.165 0.000 2.512 10 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 10 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 10 G C -0.360 174.454 174.900 -0.143 0.000 1.199 10 G CA -0.525 44.482 45.100 -0.154 0.000 0.941 10 G HN 0.520 nan 8.290 nan 0.000 0.569 11 D N 3.734 124.034 120.400 -0.167 0.000 2.399 11 D HA 0.475 5.115 4.640 -0.000 0.000 0.241 11 D C -0.998 175.151 176.300 -0.251 0.000 1.133 11 D CA -0.253 53.640 54.000 -0.179 0.000 0.890 11 D CB 0.838 41.524 40.800 -0.190 0.000 1.201 11 D HN 0.327 nan 8.370 nan 0.000 0.432 12 P HA 0.151 nan 4.420 nan 0.000 0.302 12 P C -0.958 175.853 177.300 -0.815 0.000 1.301 12 P CA -0.517 62.263 63.100 -0.534 0.000 0.745 12 P CB 0.333 31.962 31.700 -0.119 0.000 1.331 13 A N 0.082 122.053 122.820 -1.415 0.000 2.401 13 A HA 0.225 4.545 4.320 -0.000 0.000 0.259 13 A C 1.200 178.457 177.584 -0.545 0.000 1.103 13 A CA -0.336 51.120 52.037 -0.968 0.000 0.789 13 A CB -0.163 18.197 19.000 -1.068 0.000 1.035 13 A HN 0.410 nan 8.150 nan 0.000 0.491 14 R N 0.091 120.322 120.500 -0.448 0.000 2.307 14 R HA 0.139 4.479 4.340 -0.000 0.000 0.200 14 R C 0.439 176.340 176.300 -0.666 0.000 0.893 14 R CA 0.431 56.204 56.100 -0.546 0.000 1.042 14 R CB 0.248 30.144 30.300 -0.673 0.000 1.059 14 R HN 0.899 nan 8.270 nan 0.000 0.530 15 H N -0.590 118.366 119.070 -0.190 0.000 2.348 15 H HA 0.219 4.775 4.556 -0.000 0.000 0.233 15 H C 0.657 175.814 175.328 -0.284 0.000 0.889 15 H CA 0.011 55.902 56.048 -0.261 0.000 1.034 15 H CB 0.855 30.347 29.762 -0.450 0.000 1.393 15 H HN -0.081 nan 8.280 nan 0.000 0.422 16 L N 3.253 124.413 121.223 -0.105 0.000 2.536 16 L HA 0.074 4.414 4.340 -0.000 0.000 0.242 16 L C 0.543 177.452 176.870 0.066 0.000 1.280 16 L CA -0.137 54.680 54.840 -0.039 0.000 1.221 16 L CB 0.374 42.427 42.059 -0.011 0.000 1.449 16 L HN 0.058 nan 8.230 nan 0.000 0.405 17 D N 0.813 121.247 120.400 0.057 0.000 2.103 17 D HA -0.215 4.424 4.640 -0.000 0.000 0.190 17 D C 1.501 177.898 176.300 0.161 0.000 0.997 17 D CA 1.603 55.674 54.000 0.117 0.000 0.833 17 D CB 0.348 41.193 40.800 0.074 0.000 0.961 17 D HN 0.397 nan 8.370 nan 0.000 0.447 18 D N -0.042 120.428 120.400 0.117 0.000 2.087 18 D HA -0.138 4.502 4.640 -0.000 0.000 0.192 18 D C 2.231 178.616 176.300 0.142 0.000 0.993 18 D CA 0.397 54.463 54.000 0.110 0.000 0.828 18 D CB -0.618 40.232 40.800 0.084 0.000 0.968 18 D HN 0.087 nan 8.370 nan 0.000 0.448 19 L N 0.541 121.858 121.223 0.158 0.000 2.043 19 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 19 L C 2.211 179.264 176.870 0.305 0.000 1.075 19 L CA 1.670 56.631 54.840 0.201 0.000 0.752 19 L CB -0.492 41.672 42.059 0.175 0.000 0.891 19 L HN 0.307 nan 8.230 nan 0.000 0.432 20 W N -0.881 120.460 121.300 0.069 0.000 2.363 20 W HA -0.233 4.427 4.660 -0.000 0.000 0.296 20 W C 2.319 178.928 176.519 0.151 0.000 1.212 20 W CA 1.202 58.594 57.345 0.079 0.000 1.260 20 W CB -0.028 29.440 29.460 0.012 0.000 1.131 20 W HN 0.169 nan 8.180 nan 0.000 0.530 21 S N 0.257 116.024 115.700 0.111 0.000 2.368 21 S HA -0.241 4.229 4.470 -0.000 0.000 0.224 21 S C 1.233 175.816 174.600 -0.029 0.000 1.029 21 S CA 1.995 60.177 58.200 -0.030 0.000 0.988 21 S CB -0.547 62.674 63.200 0.035 0.000 0.838 21 S HN 0.387 nan 8.310 nan 0.000 0.462 22 D N 0.208 120.640 120.400 0.052 0.000 2.117 22 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 22 D C 1.704 178.033 176.300 0.048 0.000 0.987 22 D CA 1.004 55.031 54.000 0.045 0.000 0.829 22 D CB -0.218 40.633 40.800 0.086 0.000 0.961 22 D HN 0.363 nan 8.370 nan 0.000 0.460 23 F N 0.974 120.919 119.950 -0.009 0.000 2.075 23 F HA -0.137 4.389 4.527 -0.000 0.000 0.297 23 F C 2.365 178.159 175.800 -0.011 0.000 1.113 23 F CA 1.548 59.598 58.000 0.082 0.000 1.218 23 F CB -0.338 38.754 39.000 0.153 0.000 0.984 23 F HN -0.039 nan 8.300 nan 0.000 0.472 24 Q N -0.512 119.232 119.800 -0.093 0.000 2.297 24 Q HA -0.271 4.069 4.340 -0.000 0.000 0.208 24 Q C 2.023 177.919 176.000 -0.174 0.000 0.981 24 Q CA 1.636 57.294 55.803 -0.241 0.000 0.876 24 Q CB -0.124 28.351 28.738 -0.438 0.000 0.921 24 Q HN 0.611 nan 8.270 nan 0.000 0.446 25 Q N 0.430 120.137 119.800 -0.154 0.000 2.165 25 Q HA -0.066 4.274 4.340 -0.000 0.000 0.197 25 Q C 1.334 177.204 176.000 -0.217 0.000 0.952 25 Q CA 1.376 57.091 55.803 -0.147 0.000 0.848 25 Q CB -0.003 28.671 28.738 -0.106 0.000 0.931 25 Q HN 0.055 nan 8.270 nan 0.000 0.470 26 K N -0.886 119.321 120.400 -0.322 0.000 2.211 26 K HA 0.007 4.327 4.320 -0.000 0.000 0.204 26 K C -0.526 175.586 176.600 -0.814 0.000 1.047 26 K CA 0.755 56.684 56.287 -0.597 0.000 0.935 26 K CB 0.043 32.075 32.500 -0.779 0.000 0.728 26 K HN 0.128 nan 8.250 nan 0.000 0.452 27 F N -0.212 119.541 119.950 -0.329 0.000 2.588 27 F HA 0.211 4.738 4.527 -0.000 0.000 0.310 27 F C -0.201 175.477 175.800 -0.204 0.000 1.082 27 F CA -1.290 56.526 58.000 -0.307 0.000 0.929 27 F CB 1.536 40.219 39.000 -0.529 0.000 1.254 27 F HN -0.244 nan 8.300 nan 0.000 0.455 28 E N 2.423 122.680 120.200 0.095 0.000 1.865 28 E HA 0.271 4.621 4.350 -0.000 0.000 0.269 28 E C -0.943 175.688 176.600 0.052 0.000 1.177 28 E CA -0.223 56.206 56.400 0.049 0.000 0.932 28 E CB 0.486 30.218 29.700 0.053 0.000 1.066 28 E HN 0.403 nan 8.360 nan 0.000 0.405 29 V N 6.183 126.116 119.914 0.032 0.000 2.521 29 V HA 0.081 4.201 4.120 -0.000 0.000 0.286 29 V C 0.426 176.534 176.094 0.024 0.000 1.034 29 V CA 0.214 62.545 62.300 0.051 0.000 1.045 29 V CB 0.585 32.444 31.823 0.060 0.000 0.974 29 V HN 0.502 nan 8.190 nan 0.000 0.480 30 I N 7.577 128.135 120.570 -0.020 0.000 2.362 30 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 30 I C -2.444 173.610 176.117 -0.104 0.000 0.994 30 I CA -2.082 59.187 61.300 -0.051 0.000 1.158 30 I CB 1.942 39.884 38.000 -0.096 0.000 1.315 30 I HN 0.438 nan 8.210 nan 0.000 0.451 31 P HA 0.117 nan 4.420 nan 0.000 0.271 31 P C 0.250 177.482 177.300 -0.113 0.000 1.216 31 P CA -0.191 62.882 63.100 -0.046 0.000 0.771 31 P CB 1.204 32.914 31.700 0.016 0.000 0.864 32 A N 3.486 126.201 122.820 -0.175 0.000 2.066 32 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 32 A C 0.663 178.297 177.584 0.083 0.000 1.157 32 A CA 0.429 52.355 52.037 -0.184 0.000 0.670 32 A CB -1.105 17.750 19.000 -0.243 0.000 0.804 32 A HN 0.642 nan 8.150 nan 0.000 0.453 33 N N -0.337 118.384 118.700 0.034 0.000 2.686 33 N HA -0.148 4.592 4.740 -0.000 0.000 0.261 33 N C -0.625 174.915 175.510 0.049 0.000 1.001 33 N CA 0.721 53.801 53.050 0.050 0.000 0.764 33 N CB -1.292 37.245 38.487 0.084 0.000 0.898 33 N HN 0.550 nan 8.380 nan 0.000 0.544 34 L N 0.121 121.331 121.223 -0.022 0.000 2.453 34 L HA 0.035 4.375 4.340 -0.000 0.000 0.272 34 L C 2.015 178.869 176.870 -0.026 0.000 1.182 34 L CA 0.496 55.304 54.840 -0.053 0.000 0.858 34 L CB 0.584 42.541 42.059 -0.168 0.000 1.120 34 L HN 0.415 nan 8.230 nan 0.000 0.474 35 T N -2.320 112.235 114.554 0.001 0.000 3.272 35 T HA 0.166 4.516 4.350 -0.000 0.000 0.247 35 T C 0.588 175.292 174.700 0.005 0.000 0.990 35 T CA 0.207 62.310 62.100 0.005 0.000 1.213 35 T CB 0.827 69.709 68.868 0.024 0.000 1.124 35 T HN 0.539 nan 8.240 nan 0.000 0.401 36 T N -0.505 114.070 114.554 0.034 0.000 2.802 36 T HA 0.304 4.654 4.350 -0.000 0.000 0.311 36 T C -0.016 174.755 174.700 0.119 0.000 1.405 36 T CA -0.464 61.673 62.100 0.062 0.000 1.016 36 T CB 1.532 70.437 68.868 0.062 0.000 1.352 36 T HN 0.387 nan 8.240 nan 0.000 0.498 37 H N 1.268 120.376 119.070 0.063 0.000 2.319 37 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 37 H C 0.949 176.335 175.328 0.096 0.000 1.092 37 H CA 2.531 58.642 56.048 0.104 0.000 1.302 37 H CB 0.147 29.968 29.762 0.097 0.000 1.373 37 H HN 0.544 nan 8.280 nan 0.000 0.497 38 D N -0.408 120.064 120.400 0.121 0.000 2.183 38 D HA -0.048 4.592 4.640 -0.000 0.000 0.203 38 D C 2.320 178.600 176.300 -0.033 0.000 0.969 38 D CA 1.013 55.025 54.000 0.022 0.000 0.842 38 D CB -0.711 40.137 40.800 0.079 0.000 0.957 38 D HN 0.560 nan 8.370 nan 0.000 0.484 39 G N -0.026 108.786 108.800 0.019 0.000 2.422 39 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 39 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 39 G C 1.420 176.348 174.900 0.046 0.000 1.146 39 G CA 0.188 45.301 45.100 0.022 0.000 0.769 39 G HN 0.221 nan 8.290 nan 0.000 0.547 40 F N 2.412 122.292 119.950 -0.116 0.000 2.163 40 F HA 0.031 4.558 4.527 -0.000 0.000 0.297 40 F C 2.707 178.397 175.800 -0.183 0.000 1.094 40 F CA 1.539 59.471 58.000 -0.113 0.000 1.290 40 F CB -0.212 38.711 39.000 -0.129 0.000 1.017 40 F HN 0.276 nan 8.300 nan 0.000 0.483 41 K N 0.552 120.751 120.400 -0.334 0.000 2.147 41 K HA -0.241 4.079 4.320 -0.000 0.000 0.205 41 K C 1.724 178.065 176.600 -0.432 0.000 1.049 41 K CA 1.910 57.903 56.287 -0.490 0.000 0.936 41 K CB -0.653 31.563 32.500 -0.473 0.000 0.722 41 K HN 0.582 nan 8.250 nan 0.000 0.446 42 Q N -0.119 119.507 119.800 -0.290 0.000 2.302 42 Q HA 0.181 4.520 4.340 -0.000 0.000 0.202 42 Q C 2.160 178.032 176.000 -0.213 0.000 0.936 42 Q CA 0.588 56.250 55.803 -0.235 0.000 0.886 42 Q CB -0.101 28.543 28.738 -0.157 0.000 0.986 42 Q HN 0.310 nan 8.270 nan 0.000 0.487 43 A N 2.101 124.788 122.820 -0.221 0.000 1.908 43 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 43 A C 2.179 179.571 177.584 -0.320 0.000 1.181 43 A CA 1.439 53.305 52.037 -0.285 0.000 0.627 43 A CB -0.778 18.062 19.000 -0.266 0.000 0.818 43 A HN 0.376 nan 8.150 nan 0.000 0.445 44 L N -1.009 120.027 121.223 -0.313 0.000 2.017 44 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 44 L C 2.793 179.593 176.870 -0.117 0.000 1.073 44 L CA 1.730 56.454 54.840 -0.194 0.000 0.745 44 L CB -0.711 41.191 42.059 -0.261 0.000 0.894 44 L HN 0.355 nan 8.230 nan 0.000 0.432 45 R N 0.812 121.216 120.500 -0.160 0.000 2.136 45 R HA -0.241 4.099 4.340 -0.000 0.000 0.242 45 R C 1.853 178.118 176.300 -0.059 0.000 1.131 45 R CA 2.052 58.106 56.100 -0.077 0.000 0.937 45 R CB -0.653 29.580 30.300 -0.111 0.000 0.863 45 R HN 0.361 nan 8.270 nan 0.000 0.435 46 E N 1.092 121.234 120.200 -0.098 0.000 2.485 46 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 46 E C -0.525 176.024 176.600 -0.084 0.000 1.098 46 E CA 0.074 56.423 56.400 -0.084 0.000 0.878 46 E CB -0.070 29.572 29.700 -0.097 0.000 0.939 46 E HN 0.240 nan 8.360 nan 0.000 0.503 47 K N -0.039 120.313 120.400 -0.079 0.000 3.213 47 K HA -0.323 3.997 4.320 -0.000 0.000 0.266 47 K C 0.524 177.076 176.600 -0.079 0.000 0.911 47 K CA 0.358 56.617 56.287 -0.047 0.000 0.684 47 K CB -1.152 31.342 32.500 -0.010 0.000 1.402 47 K HN 0.180 nan 8.250 nan 0.000 0.465 48 R N 0.008 120.373 120.500 -0.225 0.000 2.193 48 R HA -0.115 4.225 4.340 -0.000 0.000 0.229 48 R C 1.001 177.161 176.300 -0.233 0.000 1.110 48 R CA 1.645 57.572 56.100 -0.289 0.000 0.988 48 R CB -0.082 29.953 30.300 -0.442 0.000 0.871 48 R HN 0.594 nan 8.270 nan 0.000 0.458 49 Y N -0.761 119.607 120.300 0.113 0.000 2.462 49 Y HA 0.215 4.765 4.550 -0.000 0.000 0.261 49 Y C 1.446 177.464 175.900 0.197 0.000 1.146 49 Y CA -0.099 58.093 58.100 0.153 0.000 1.283 49 Y CB 0.537 39.112 38.460 0.191 0.000 1.090 49 Y HN 0.155 nan 8.280 nan 0.000 0.526 50 G N 0.913 109.865 108.800 0.254 0.000 2.698 50 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.233 50 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.233 50 G C -1.184 173.843 174.900 0.212 0.000 1.352 50 G CA -0.528 44.681 45.100 0.181 0.000 0.879 50 G HN 0.183 nan 8.290 nan 0.000 0.567 51 D N 0.870 121.337 120.400 0.111 0.000 2.371 51 D HA 0.528 5.168 4.640 -0.000 0.000 0.256 51 D C 0.416 176.806 176.300 0.150 0.000 1.193 51 D CA 0.873 54.892 54.000 0.032 0.000 0.881 51 D CB 0.120 40.925 40.800 0.007 0.000 1.143 51 D HN 0.624 nan 8.370 nan 0.000 0.473 52 F N -0.645 119.347 119.950 0.070 0.000 2.565 52 F HA 0.548 5.075 4.527 -0.000 0.000 0.313 52 F C 0.794 176.626 175.800 0.054 0.000 1.091 52 F CA -0.990 57.045 58.000 0.059 0.000 0.915 52 F CB 1.386 40.415 39.000 0.049 0.000 1.208 52 F HN -0.055 nan 8.300 nan 0.000 0.453 53 E N 1.652 122.001 120.200 0.249 0.000 2.276 53 E HA 0.416 4.766 4.350 -0.000 0.000 0.193 53 E C 0.163 176.886 176.600 0.207 0.000 0.983 53 E CA 0.703 57.202 56.400 0.164 0.000 0.861 53 E CB 0.593 30.383 29.700 0.150 0.000 0.817 53 E HN 0.759 nan 8.360 nan 0.000 0.485 54 A N 0.083 123.053 122.820 0.250 0.000 2.566 54 A HA 0.763 5.083 4.320 -0.000 0.000 0.292 54 A C -1.318 176.337 177.584 0.118 0.000 1.112 54 A CA -0.703 51.429 52.037 0.158 0.000 0.707 54 A CB 1.216 20.232 19.000 0.027 0.000 1.302 54 A HN 0.066 nan 8.150 nan 0.000 0.409 55 I N 0.965 121.508 120.570 -0.044 0.000 2.499 55 I HA 0.455 4.625 4.170 -0.000 0.000 0.288 55 I C -0.855 175.123 176.117 -0.231 0.000 1.048 55 I CA -0.159 60.962 61.300 -0.299 0.000 1.062 55 I CB 1.904 39.423 38.000 -0.801 0.000 1.238 55 I HN 0.610 nan 8.210 nan 0.000 0.426 56 I N 6.004 126.488 120.570 -0.144 0.000 2.441 56 I HA 0.414 4.584 4.170 -0.000 0.000 0.295 56 I C -0.657 175.424 176.117 -0.060 0.000 0.994 56 I CA -0.540 60.730 61.300 -0.050 0.000 1.144 56 I CB 1.348 39.321 38.000 -0.045 0.000 1.314 56 I HN 0.570 nan 8.210 nan 0.000 0.445 57 K N 7.251 127.660 120.400 0.014 0.000 2.604 57 K HA 0.381 4.701 4.320 -0.000 0.000 0.247 57 K C -0.295 176.247 176.600 -0.097 0.000 0.956 57 K CA -0.471 55.802 56.287 -0.023 0.000 0.896 57 K CB 1.220 33.788 32.500 0.114 0.000 1.131 57 K HN 0.684 nan 8.250 nan 0.000 0.440 58 L N 2.093 123.217 121.223 -0.164 0.000 2.446 58 L HA 0.298 4.638 4.340 -0.000 0.000 0.219 58 L C 0.550 177.342 176.870 -0.131 0.000 1.116 58 L CA 0.146 54.879 54.840 -0.177 0.000 0.844 58 L CB 0.577 42.462 42.059 -0.289 0.000 0.970 58 L HN 0.538 nan 8.230 nan 0.000 0.457 59 A N -1.417 121.305 122.820 -0.163 0.000 2.539 59 A HA 0.481 4.801 4.320 -0.000 0.000 0.296 59 A C 0.712 178.195 177.584 -0.169 0.000 1.073 59 A CA -0.513 51.438 52.037 -0.143 0.000 0.700 59 A CB 1.245 20.128 19.000 -0.196 0.000 1.296 59 A HN -0.186 nan 8.150 nan 0.000 0.405 60 V N 1.461 121.295 119.914 -0.134 0.000 2.324 60 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 60 V C 2.357 178.388 176.094 -0.106 0.000 1.060 60 V CA 2.560 64.808 62.300 -0.085 0.000 1.042 60 V CB -0.687 31.146 31.823 0.015 0.000 0.650 60 V HN 0.982 nan 8.190 nan 0.000 0.450 61 E N -0.000 120.124 120.200 -0.127 0.000 2.489 61 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 61 E C 0.064 176.539 176.600 -0.209 0.000 1.057 61 E CA -0.086 56.220 56.400 -0.156 0.000 0.866 61 E CB -0.323 29.298 29.700 -0.132 0.000 0.916 61 E HN 0.538 nan 8.360 nan 0.000 0.500 62 N N 0.640 119.208 118.700 -0.220 0.000 2.509 62 N HA 0.332 5.072 4.740 -0.000 0.000 0.287 62 N C 0.894 176.234 175.510 -0.284 0.000 1.121 62 N CA 0.868 53.779 53.050 -0.232 0.000 0.977 62 N CB 1.378 39.739 38.487 -0.210 0.000 1.167 62 N HN 0.204 nan 8.380 nan 0.000 0.476 63 G N 0.245 108.872 108.800 -0.289 0.000 2.234 63 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.260 63 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.260 63 G C 1.238 175.833 174.900 -0.508 0.000 0.987 63 G CA 0.894 45.809 45.100 -0.309 0.000 0.625 63 G HN 0.550 nan 8.290 nan 0.000 0.532 64 T N 1.720 115.822 114.554 -0.753 0.000 2.701 64 T HA -0.253 4.097 4.350 -0.000 0.000 0.265 64 T C 2.078 176.305 174.700 -0.788 0.000 1.032 64 T CA 2.273 63.673 62.100 -1.166 0.000 1.158 64 T CB -0.297 68.191 68.868 -0.633 0.000 0.854 64 T HN 0.866 nan 8.240 nan 0.000 0.463 65 E N 1.318 121.286 120.200 -0.388 0.000 2.511 65 E HA -0.003 4.347 4.350 -0.000 0.000 0.196 65 E C 1.918 178.475 176.600 -0.071 0.000 1.066 65 E CA 0.916 57.208 56.400 -0.180 0.000 0.871 65 E CB -0.372 29.256 29.700 -0.120 0.000 0.863 65 E HN 0.651 nan 8.360 nan 0.000 0.520 66 S N -0.340 115.303 115.700 -0.095 0.000 2.558 66 S HA -0.007 4.463 4.470 -0.000 0.000 0.217 66 S C 0.507 175.399 174.600 0.485 0.000 0.975 66 S CA -0.540 57.702 58.200 0.069 0.000 0.912 66 S CB -0.521 62.581 63.200 -0.164 0.000 0.776 66 S HN 0.066 nan 8.310 nan 0.000 0.526 67 Y N 3.707 124.155 120.300 0.247 0.000 2.578 67 Y HA 0.393 4.942 4.550 -0.000 0.000 0.339 67 Y C -2.116 173.883 175.900 0.164 0.000 1.231 67 Y CA -2.960 55.322 58.100 0.304 0.000 1.461 67 Y CB -0.313 38.263 38.460 0.193 0.000 1.323 67 Y HN 0.200 nan 8.280 nan 0.000 0.590 68 P HA 0.033 nan 4.420 nan 0.000 0.281 68 P C -0.895 176.704 177.300 0.498 0.000 1.249 68 P CA -0.641 62.661 63.100 0.336 0.000 0.810 68 P CB 0.715 32.510 31.700 0.158 0.000 1.008 69 W N 1.615 123.136 121.300 0.368 0.000 1.438 69 W HA 0.170 4.830 4.660 -0.000 0.000 0.455 69 W C 0.553 177.215 176.519 0.239 0.000 0.656 69 W CA -0.018 57.563 57.345 0.393 0.000 2.049 69 W CB -1.364 28.398 29.460 0.503 0.000 1.683 69 W HN 0.266 nan 8.180 nan 0.000 0.228 70 N N 0.947 119.845 118.700 0.331 0.000 2.181 70 N HA -0.128 4.612 4.740 -0.000 0.000 0.251 70 N C 1.379 177.002 175.510 0.188 0.000 1.234 70 N CA 0.953 54.136 53.050 0.221 0.000 0.835 70 N CB 0.819 39.452 38.487 0.242 0.000 1.082 70 N HN 0.370 nan 8.380 nan 0.000 0.460 71 A N 2.162 125.062 122.820 0.132 0.000 1.908 71 A HA -0.233 4.086 4.320 -0.000 0.000 0.218 71 A C 1.826 179.475 177.584 0.108 0.000 1.181 71 A CA 2.148 54.249 52.037 0.106 0.000 0.627 71 A CB -0.643 18.399 19.000 0.069 0.000 0.818 71 A HN 0.845 nan 8.150 nan 0.000 0.445 72 D N -0.707 119.767 120.400 0.122 0.000 2.123 72 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 72 D C 1.742 178.160 176.300 0.198 0.000 0.992 72 D CA 1.597 55.686 54.000 0.148 0.000 0.833 72 D CB -0.159 40.730 40.800 0.148 0.000 0.954 72 D HN 0.332 nan 8.370 nan 0.000 0.455 73 L N -0.079 121.231 121.223 0.145 0.000 2.127 73 L HA 0.144 4.484 4.340 -0.000 0.000 0.203 73 L C 2.113 179.000 176.870 0.028 0.000 1.080 73 L CA 1.061 55.915 54.840 0.023 0.000 0.768 73 L CB -0.346 41.655 42.059 -0.096 0.000 0.924 73 L HN 0.128 nan 8.230 nan 0.000 0.444 74 I N 0.056 120.686 120.570 0.101 0.000 2.315 74 I HA -0.311 3.859 4.170 -0.000 0.000 0.251 74 I C 2.450 178.615 176.117 0.081 0.000 1.125 74 I CA 1.515 62.908 61.300 0.155 0.000 1.392 74 I CB -0.598 37.537 38.000 0.225 0.000 1.065 74 I HN 0.526 nan 8.210 nan 0.000 0.424 75 S N -0.536 115.188 115.700 0.039 0.000 2.507 75 S HA -0.162 4.308 4.470 -0.000 0.000 0.235 75 S C 1.519 175.963 174.600 -0.259 0.000 0.988 75 S CA 0.851 58.987 58.200 -0.107 0.000 0.944 75 S CB -0.500 62.601 63.200 -0.165 0.000 0.762 75 S HN 0.533 nan 8.310 nan 0.000 0.526 76 H N 0.116 119.150 119.070 -0.060 0.000 2.594 76 H HA 0.418 4.974 4.556 -0.000 0.000 0.279 76 H C 0.160 175.429 175.328 -0.099 0.000 1.042 76 H CA -0.345 55.647 56.048 -0.093 0.000 1.177 76 H CB 0.270 29.949 29.762 -0.138 0.000 1.524 76 H HN 0.373 nan 8.280 nan 0.000 0.537 77 L N 3.245 124.475 121.223 0.012 0.000 2.452 77 L HA 0.148 4.488 4.340 -0.000 0.000 0.267 77 L C -1.613 175.186 176.870 -0.119 0.000 1.188 77 L CA -1.728 53.104 54.840 -0.014 0.000 0.821 77 L CB 0.218 42.325 42.059 0.080 0.000 1.102 77 L HN 0.001 nan 8.230 nan 0.000 0.470 78 P HA 0.100 nan 4.420 nan 0.000 0.272 78 P C -0.343 176.821 177.300 -0.227 0.000 1.240 78 P CA -0.339 62.591 63.100 -0.284 0.000 0.791 78 P CB 1.039 32.471 31.700 -0.448 0.000 0.978 79 S N -0.610 114.997 115.700 -0.154 0.000 2.512 79 S HA -0.040 4.430 4.470 -0.000 0.000 0.216 79 S C 1.765 176.312 174.600 -0.088 0.000 1.006 79 S CA 0.547 58.683 58.200 -0.107 0.000 0.915 79 S CB -0.608 62.544 63.200 -0.080 0.000 0.824 79 S HN 0.762 nan 8.310 nan 0.000 0.497 80 S N 2.190 117.838 115.700 -0.086 0.000 2.771 80 S HA -0.318 4.152 4.470 -0.000 0.000 0.374 80 S C 0.609 175.163 174.600 -0.076 0.000 1.400 80 S CA 1.598 59.745 58.200 -0.089 0.000 1.245 80 S CB -1.535 61.608 63.200 -0.096 0.000 1.345 80 S HN 0.491 nan 8.310 nan 0.000 0.463 81 L N 2.445 123.589 121.223 -0.131 0.000 2.485 81 L HA 0.448 4.788 4.340 -0.000 0.000 0.275 81 L C 0.982 177.874 176.870 0.036 0.000 1.207 81 L CA 0.853 55.666 54.840 -0.046 0.000 0.855 81 L CB 0.479 42.497 42.059 -0.068 0.000 1.114 81 L HN 0.479 nan 8.230 nan 0.000 0.485 82 K N 3.190 123.661 120.400 0.118 0.000 2.544 82 K HA 0.373 4.693 4.320 -0.000 0.000 0.213 82 K C -1.042 175.695 176.600 0.228 0.000 1.392 82 K CA 0.034 56.428 56.287 0.177 0.000 0.980 82 K CB 1.204 33.852 32.500 0.246 0.000 1.177 82 K HN 0.401 nan 8.250 nan 0.000 0.570 83 V N 0.551 120.577 119.914 0.186 0.000 3.098 83 V HA 0.474 4.594 4.120 -0.000 0.000 0.294 83 V C -2.290 173.921 176.094 0.194 0.000 1.351 83 V CA -0.810 61.549 62.300 0.098 0.000 0.999 83 V CB 1.983 33.785 31.823 -0.035 0.000 1.104 83 V HN 0.169 nan 8.190 nan 0.000 0.438 84 F N 5.525 125.478 119.950 0.004 0.000 2.585 84 F HA 0.855 5.382 4.527 -0.000 0.000 0.319 84 F C -0.302 175.428 175.800 -0.118 0.000 1.165 84 F CA -0.186 57.844 58.000 0.051 0.000 0.949 84 F CB 1.717 40.840 39.000 0.205 0.000 1.218 84 F HN 0.830 nan 8.300 nan 0.000 0.453 85 A N 4.675 127.765 122.820 0.449 0.000 2.356 85 A HA 0.932 5.252 4.320 -0.000 0.000 0.310 85 A C -1.509 176.136 177.584 0.101 0.000 1.075 85 A CA -0.282 51.761 52.037 0.011 0.000 0.746 85 A CB 1.414 20.378 19.000 -0.059 0.000 1.221 85 A HN 1.120 nan 8.150 nan 0.000 0.443 86 A N 1.192 123.919 122.820 -0.156 0.000 2.498 86 A HA 0.885 5.205 4.320 -0.000 0.000 0.298 86 A C 0.141 177.622 177.584 -0.172 0.000 1.075 86 A CA -0.025 51.992 52.037 -0.033 0.000 0.714 86 A CB 1.140 20.230 19.000 0.149 0.000 1.299 86 A HN 2.303 nan 8.150 nan 0.000 0.407 87 A N 0.284 122.953 122.820 -0.251 0.000 2.313 87 A HA 0.794 5.114 4.320 -0.000 0.000 0.261 87 A C 0.990 178.184 177.584 -0.651 0.000 1.090 87 A CA 0.607 52.246 52.037 -0.664 0.000 0.807 87 A CB -0.184 18.294 19.000 -0.870 0.000 1.055 87 A HN 2.925 nan 8.150 nan 0.000 0.492 88 G N -2.086 106.054 108.800 -1.099 0.000 2.730 88 G HA2 0.351 4.311 3.960 -0.000 0.000 0.686 88 G HA3 0.351 4.311 3.960 -0.000 0.000 0.686 88 G C 0.521 175.423 174.900 0.004 0.000 1.343 88 G CA 0.122 45.032 45.100 -0.315 0.000 0.826 88 G HN 1.985 nan 8.290 nan 0.000 0.582 89 A N 0.366 123.274 122.820 0.147 0.000 1.956 89 A HA 0.680 4.999 4.320 -0.000 0.000 0.212 89 A C 1.891 179.589 177.584 0.189 0.000 1.188 89 A CA 1.992 54.129 52.037 0.167 0.000 0.675 89 A CB -0.449 18.640 19.000 0.148 0.000 0.845 89 A HN 2.400 nan 8.150 nan 0.000 0.455 90 G N -1.302 107.571 108.800 0.122 0.000 2.599 90 G HA2 0.434 4.394 3.960 -0.000 0.000 0.264 90 G HA3 0.434 4.394 3.960 -0.000 0.000 0.264 90 G C -0.167 174.749 174.900 0.027 0.000 1.200 90 G CA 0.069 45.144 45.100 -0.042 0.000 0.896 90 G HN 0.850 nan 8.290 nan 0.000 0.536 91 F N -1.670 118.110 119.950 -0.284 0.000 2.438 91 F HA 0.286 4.813 4.527 -0.000 0.000 0.381 91 F C 0.407 175.632 175.800 -0.959 0.000 1.448 91 F CA -1.019 56.449 58.000 -0.886 0.000 1.070 91 F CB -0.248 38.155 39.000 -0.995 0.000 1.432 91 F HN 0.275 nan 8.300 nan 0.000 0.504 92 D N 1.478 121.539 120.400 -0.565 0.000 2.172 92 D HA -0.238 4.402 4.640 -0.000 0.000 0.196 92 D C 1.911 178.053 176.300 -0.263 0.000 0.999 92 D CA 2.260 56.075 54.000 -0.309 0.000 0.856 92 D CB -0.414 40.379 40.800 -0.011 0.000 0.934 92 D HN 0.763 nan 8.370 nan 0.000 0.453 93 W N 0.644 121.832 121.300 -0.186 0.000 2.848 93 W HA 0.179 4.839 4.660 -0.000 0.000 0.241 93 W C 0.055 176.482 176.519 -0.153 0.000 1.289 93 W CA -0.508 56.643 57.345 -0.323 0.000 1.396 93 W CB -0.771 28.065 29.460 -1.040 0.000 1.138 93 W HN -0.069 nan 8.180 nan 0.000 0.677 94 L N 2.558 123.472 121.223 -0.514 0.000 2.349 94 L HA 0.349 4.689 4.340 -0.000 0.000 0.278 94 L C -0.529 176.209 176.870 -0.220 0.000 0.996 94 L CA -0.409 54.177 54.840 -0.424 0.000 0.825 94 L CB 1.464 42.789 42.059 -1.224 0.000 1.243 94 L HN -0.256 nan 8.230 nan 0.000 0.412 95 D N 4.387 124.764 120.400 -0.038 0.000 2.455 95 D HA -0.004 4.636 4.640 -0.000 0.000 0.234 95 D C 1.181 177.429 176.300 -0.087 0.000 1.224 95 D CA -0.087 53.897 54.000 -0.027 0.000 0.999 95 D CB 0.655 41.488 40.800 0.054 0.000 1.072 95 D HN 0.635 nan 8.370 nan 0.000 0.514 96 L N 3.712 124.838 121.223 -0.163 0.000 2.081 96 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 96 L C 1.314 178.126 176.870 -0.098 0.000 1.080 96 L CA 1.897 56.589 54.840 -0.247 0.000 0.754 96 L CB -0.154 41.759 42.059 -0.243 0.000 0.893 96 L HN 0.285 nan 8.230 nan 0.000 0.433 97 D N -0.857 119.522 120.400 -0.034 0.000 2.183 97 D HA 0.023 4.663 4.640 -0.000 0.000 0.205 97 D C 2.190 178.512 176.300 0.036 0.000 0.962 97 D CA 1.216 55.220 54.000 0.008 0.000 0.849 97 D CB -0.134 40.670 40.800 0.007 0.000 0.978 97 D HN 0.411 nan 8.370 nan 0.000 0.488 98 A N 0.717 123.559 122.820 0.036 0.000 2.019 98 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 98 A C 2.083 179.718 177.584 0.084 0.000 1.164 98 A CA 0.882 52.955 52.037 0.059 0.000 0.644 98 A CB -0.435 18.606 19.000 0.069 0.000 0.805 98 A HN 0.212 nan 8.150 nan 0.000 0.449 99 L N 0.113 121.385 121.223 0.082 0.000 2.102 99 L HA -0.001 4.339 4.340 -0.000 0.000 0.202 99 L C 1.745 178.698 176.870 0.139 0.000 1.076 99 L CA 2.140 57.054 54.840 0.123 0.000 0.761 99 L CB -0.783 41.339 42.059 0.106 0.000 0.921 99 L HN 0.447 nan 8.230 nan 0.000 0.444 100 N N -0.729 118.060 118.700 0.147 0.000 2.289 100 N HA -0.169 4.570 4.740 -0.000 0.000 0.184 100 N C 1.486 177.155 175.510 0.265 0.000 1.016 100 N CA 0.795 54.019 53.050 0.290 0.000 0.872 100 N CB -0.039 38.585 38.487 0.228 0.000 0.973 100 N HN 0.330 nan 8.380 nan 0.000 0.433 101 E N 0.938 121.223 120.200 0.142 0.000 2.265 101 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 101 E C 1.289 177.914 176.600 0.042 0.000 0.996 101 E CA 0.704 57.160 56.400 0.094 0.000 0.832 101 E CB 0.107 29.845 29.700 0.062 0.000 0.756 101 E HN 0.401 nan 8.360 nan 0.000 0.491 102 R N -0.988 119.529 120.500 0.028 0.000 2.310 102 R HA 0.063 4.403 4.340 -0.000 0.000 0.202 102 R C 1.208 177.438 176.300 -0.117 0.000 0.933 102 R CA 0.555 56.642 56.100 -0.022 0.000 1.054 102 R CB 0.435 30.742 30.300 0.012 0.000 0.985 102 R HN 0.167 nan 8.270 nan 0.000 0.489 103 G N 0.685 109.349 108.800 -0.227 0.000 2.141 103 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 103 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 103 G C 0.071 174.527 174.900 -0.740 0.000 0.982 103 G CA -0.074 44.591 45.100 -0.725 0.000 0.662 103 G HN 0.133 nan 8.290 nan 0.000 0.527 104 V N 1.548 121.339 119.914 -0.205 0.000 2.427 104 V HA 0.629 4.748 4.120 -0.000 0.000 0.268 104 V C 1.100 177.372 176.094 0.296 0.000 1.046 104 V CA -0.152 62.179 62.300 0.052 0.000 0.970 104 V CB 0.821 32.739 31.823 0.158 0.000 1.001 104 V HN 1.040 nan 8.190 nan 0.000 0.476 105 A N 5.617 128.640 122.820 0.339 0.000 2.407 105 A HA 0.600 4.920 4.320 -0.000 0.000 0.248 105 A C -0.735 176.928 177.584 0.132 0.000 1.082 105 A CA -0.015 52.191 52.037 0.281 0.000 0.785 105 A CB 0.192 19.157 19.000 -0.060 0.000 1.020 105 A HN 0.726 nan 8.150 nan 0.000 0.489 106 F N 1.187 121.063 119.950 -0.123 0.000 2.522 106 F HA 0.683 5.210 4.527 -0.000 0.000 0.324 106 F C 0.031 175.668 175.800 -0.272 0.000 1.077 106 F CA -0.445 57.417 58.000 -0.229 0.000 0.944 106 F CB 1.865 40.643 39.000 -0.371 0.000 1.175 106 F HN 0.788 nan 8.300 nan 0.000 0.468 107 A N 4.468 126.444 122.820 -1.407 0.000 2.455 107 A HA 0.619 4.939 4.320 -0.000 0.000 0.300 107 A C -1.356 175.407 177.584 -1.369 0.000 1.040 107 A CA -0.774 50.644 52.037 -1.032 0.000 0.697 107 A CB 1.206 19.895 19.000 -0.517 0.000 1.265 107 A HN 0.844 nan 8.150 nan 0.000 0.407 108 N N 0.058 118.286 118.700 -0.786 0.000 2.776 108 N HA 0.461 5.201 4.740 -0.000 0.000 0.319 108 N C -0.279 175.111 175.510 -0.200 0.000 1.316 108 N CA -0.609 52.184 53.050 -0.428 0.000 0.890 108 N CB 0.889 39.322 38.487 -0.091 0.000 1.165 108 N HN 0.173 nan 8.380 nan 0.000 0.596 109 S N -1.252 114.399 115.700 -0.081 0.000 2.525 109 S HA 0.226 4.696 4.470 -0.000 0.000 0.242 109 S C 0.204 174.890 174.600 0.143 0.000 1.164 109 S CA -0.594 57.634 58.200 0.047 0.000 1.154 109 S CB -0.482 62.784 63.200 0.111 0.000 0.875 109 S HN 0.425 nan 8.310 nan 0.000 0.482 110 R N 1.091 121.641 120.500 0.083 0.000 2.537 110 R HA 0.233 4.573 4.340 -0.000 0.000 0.281 110 R C 1.337 177.693 176.300 0.092 0.000 0.988 110 R CA 1.610 57.767 56.100 0.095 0.000 1.077 110 R CB -0.102 30.237 30.300 0.064 0.000 0.932 110 R HN 0.583 nan 8.270 nan 0.000 0.409 111 G N 2.153 111.010 108.800 0.095 0.000 2.234 111 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.235 111 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.235 111 G C 0.731 175.667 174.900 0.061 0.000 0.997 111 G CA 0.308 45.447 45.100 0.065 0.000 0.623 111 G HN 0.756 nan 8.290 nan 0.000 0.514 112 A N 0.378 123.266 122.820 0.114 0.000 2.066 112 A HA 0.513 4.832 4.320 -0.000 0.000 0.218 112 A C 2.345 179.875 177.584 -0.089 0.000 1.157 112 A CA 2.155 54.216 52.037 0.039 0.000 0.670 112 A CB -0.341 18.753 19.000 0.156 0.000 0.804 112 A HN 1.624 nan 8.150 nan 0.000 0.453 113 G N -1.323 107.477 108.800 -0.001 0.000 3.192 113 G HA2 0.184 4.144 3.960 -0.000 0.000 0.239 113 G HA3 0.184 4.144 3.960 -0.000 0.000 0.239 113 G C 0.503 175.391 174.900 -0.021 0.000 1.084 113 G CA 0.638 45.713 45.100 -0.042 0.000 0.784 113 G HN 0.298 nan 8.290 nan 0.000 0.540 114 D N 1.120 121.517 120.400 -0.004 0.000 2.116 114 D HA -0.119 4.521 4.640 -0.000 0.000 0.193 114 D C 2.485 178.772 176.300 -0.022 0.000 0.998 114 D CA 1.613 55.611 54.000 -0.003 0.000 0.836 114 D CB -0.348 40.452 40.800 0.001 0.000 0.951 114 D HN 0.178 nan 8.370 nan 0.000 0.449 115 T N 0.194 114.722 114.554 -0.044 0.000 2.777 115 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 115 T C 1.969 176.634 174.700 -0.058 0.000 1.040 115 T CA 1.428 63.498 62.100 -0.051 0.000 1.141 115 T CB -0.280 68.548 68.868 -0.067 0.000 0.868 115 T HN 0.224 nan 8.240 nan 0.000 0.444 116 A N 1.174 123.944 122.820 -0.083 0.000 1.898 116 A HA -0.069 4.250 4.320 -0.000 0.000 0.216 116 A C 2.494 180.053 177.584 -0.042 0.000 1.181 116 A CA 1.839 53.822 52.037 -0.091 0.000 0.620 116 A CB -0.901 18.010 19.000 -0.148 0.000 0.819 116 A HN 0.486 nan 8.150 nan 0.000 0.442 117 T N 0.127 114.672 114.554 -0.015 0.000 2.978 117 T HA -0.057 4.293 4.350 -0.000 0.000 0.262 117 T C 2.285 176.994 174.700 0.015 0.000 1.063 117 T CA 1.344 63.452 62.100 0.015 0.000 1.140 117 T CB -0.283 68.609 68.868 0.040 0.000 0.886 117 T HN 0.726 nan 8.240 nan 0.000 0.470 118 S N 2.338 118.042 115.700 0.007 0.000 2.368 118 S HA -0.176 4.293 4.470 -0.000 0.000 0.225 118 S C 1.620 176.233 174.600 0.021 0.000 1.030 118 S CA 1.145 59.352 58.200 0.012 0.000 0.999 118 S CB -0.547 62.655 63.200 0.003 0.000 0.844 118 S HN 0.288 nan 8.310 nan 0.000 0.459 119 D N 1.449 121.855 120.400 0.010 0.000 2.117 119 D HA -0.008 4.632 4.640 -0.000 0.000 0.197 119 D C 1.991 178.324 176.300 0.056 0.000 0.987 119 D CA 0.647 54.661 54.000 0.023 0.000 0.829 119 D CB -0.434 40.361 40.800 -0.008 0.000 0.961 119 D HN 0.255 nan 8.370 nan 0.000 0.460 120 L N 0.727 121.970 121.223 0.033 0.000 2.046 120 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 120 L C 2.154 179.102 176.870 0.129 0.000 1.077 120 L CA 1.367 56.240 54.840 0.054 0.000 0.747 120 L CB -0.705 41.361 42.059 0.012 0.000 0.896 120 L HN -0.067 nan 8.230 nan 0.000 0.432 121 A N 0.040 122.910 122.820 0.082 0.000 1.865 121 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 121 A C 2.223 179.867 177.584 0.100 0.000 1.191 121 A CA 1.913 53.997 52.037 0.078 0.000 0.623 121 A CB -0.930 18.097 19.000 0.046 0.000 0.826 121 A HN 0.431 nan 8.150 nan 0.000 0.444 122 L N -1.587 119.691 121.223 0.092 0.000 2.042 122 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 122 L C 2.399 179.343 176.870 0.124 0.000 1.076 122 L CA 2.511 57.405 54.840 0.090 0.000 0.749 122 L CB -0.705 41.394 42.059 0.067 0.000 0.893 122 L HN 0.574 nan 8.230 nan 0.000 0.432 123 Y N -0.433 119.882 120.300 0.024 0.000 2.114 123 Y HA -0.321 4.229 4.550 -0.000 0.000 0.282 123 Y C 2.170 178.093 175.900 0.039 0.000 1.165 123 Y CA 2.182 60.299 58.100 0.028 0.000 1.148 123 Y CB -0.317 38.155 38.460 0.021 0.000 0.972 123 Y HN 0.174 nan 8.280 nan 0.000 0.504 124 L N -0.533 120.779 121.223 0.147 0.000 2.012 124 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 124 L C 2.417 179.289 176.870 0.004 0.000 1.073 124 L CA 1.631 56.492 54.840 0.034 0.000 0.748 124 L CB -0.702 41.414 42.059 0.095 0.000 0.891 124 L HN 0.274 nan 8.230 nan 0.000 0.431 125 I N -0.226 120.383 120.570 0.065 0.000 2.127 125 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 125 I C 2.478 178.697 176.117 0.170 0.000 1.075 125 I CA 1.497 62.882 61.300 0.142 0.000 1.334 125 I CB -0.350 37.750 38.000 0.167 0.000 1.040 125 I HN 0.115 nan 8.210 nan 0.000 0.405 126 L N -0.455 120.805 121.223 0.063 0.000 1.997 126 L HA -0.358 3.981 4.340 -0.000 0.000 0.216 126 L C 2.714 179.568 176.870 -0.028 0.000 1.074 126 L CA 2.036 56.882 54.840 0.010 0.000 0.763 126 L CB -0.747 41.277 42.059 -0.058 0.000 0.890 126 L HN 0.312 nan 8.230 nan 0.000 0.434 127 S N -0.651 114.953 115.700 -0.160 0.000 2.368 127 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 127 S C 1.893 176.442 174.600 -0.085 0.000 1.030 127 S CA 1.546 59.631 58.200 -0.191 0.000 0.999 127 S CB -0.275 62.730 63.200 -0.326 0.000 0.844 127 S HN 0.368 nan 8.310 nan 0.000 0.459 128 V N -1.641 118.235 119.914 -0.063 0.000 2.719 128 V HA 0.157 4.276 4.120 -0.000 0.000 0.252 128 V C 1.891 177.881 176.094 -0.174 0.000 1.065 128 V CA 1.285 63.513 62.300 -0.119 0.000 1.086 128 V CB -1.189 30.541 31.823 -0.155 0.000 0.700 128 V HN 0.439 nan 8.190 nan 0.000 0.467 129 F N 0.750 120.648 119.950 -0.086 0.000 2.367 129 F HA 0.221 4.748 4.527 -0.000 0.000 0.298 129 F C 2.508 178.257 175.800 -0.084 0.000 1.094 129 F CA 1.061 59.012 58.000 -0.082 0.000 1.409 129 F CB 0.063 39.026 39.000 -0.062 0.000 1.064 129 F HN 0.076 nan 8.300 nan 0.000 0.528 130 R N -0.328 120.217 120.500 0.075 0.000 2.404 130 R HA 0.280 4.619 4.340 -0.000 0.000 0.237 130 R C 0.659 176.936 176.300 -0.038 0.000 0.907 130 R CA 0.025 56.131 56.100 0.009 0.000 1.063 130 R CB -0.237 30.061 30.300 -0.004 0.000 1.134 130 R HN 0.274 nan 8.270 nan 0.000 0.529 131 L N 0.676 121.873 121.223 -0.044 0.000 3.678 131 L HA -0.285 4.055 4.340 -0.000 0.000 0.425 131 L C 1.342 178.225 176.870 0.021 0.000 1.240 131 L CA 0.426 55.261 54.840 -0.008 0.000 0.876 131 L CB -1.764 40.299 42.059 0.008 0.000 1.766 131 L HN 0.124 nan 8.230 nan 0.000 0.917 132 A N -0.622 122.180 122.820 -0.030 0.000 1.978 132 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 132 A C 2.325 179.909 177.584 0.001 0.000 1.170 132 A CA 2.265 54.276 52.037 -0.044 0.000 0.636 132 A CB -0.196 18.748 19.000 -0.092 0.000 0.810 132 A HN 0.595 nan 8.150 nan 0.000 0.448 133 S N -1.836 113.882 115.700 0.030 0.000 2.356 133 S HA -0.187 4.282 4.470 -0.000 0.000 0.223 133 S C 1.925 176.614 174.600 0.148 0.000 1.032 133 S CA 1.551 59.797 58.200 0.077 0.000 1.005 133 S CB -0.552 62.691 63.200 0.073 0.000 0.867 133 S HN 0.643 nan 8.310 nan 0.000 0.449 134 Y N 2.195 122.504 120.300 0.015 0.000 2.081 134 Y HA -0.116 4.434 4.550 -0.000 0.000 0.280 134 Y C 2.862 178.755 175.900 -0.012 0.000 1.163 134 Y CA 1.662 59.775 58.100 0.020 0.000 1.135 134 Y CB -1.372 37.130 38.460 0.070 0.000 0.970 134 Y HN 0.332 nan 8.280 nan 0.000 0.498 135 S N -0.261 115.397 115.700 -0.069 0.000 2.387 135 S HA -0.215 4.254 4.470 -0.000 0.000 0.230 135 S C 1.951 176.487 174.600 -0.107 0.000 1.035 135 S CA 1.659 59.742 58.200 -0.196 0.000 1.014 135 S CB -0.302 62.800 63.200 -0.162 0.000 0.836 135 S HN 0.659 nan 8.310 nan 0.000 0.466 136 E N 0.597 120.788 120.200 -0.014 0.000 2.047 136 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 136 E C 2.458 179.080 176.600 0.035 0.000 0.987 136 E CA 1.105 57.517 56.400 0.020 0.000 0.799 136 E CB -0.171 29.562 29.700 0.055 0.000 0.752 136 E HN 0.608 nan 8.360 nan 0.000 0.449 137 R N 0.952 121.492 120.500 0.067 0.000 2.096 137 R HA -0.022 4.318 4.340 -0.000 0.000 0.235 137 R C 2.368 178.705 176.300 0.061 0.000 1.127 137 R CA 1.094 57.242 56.100 0.081 0.000 0.968 137 R CB -0.564 29.804 30.300 0.113 0.000 0.861 137 R HN 0.045 nan 8.270 nan 0.000 0.440 138 A N 2.268 125.099 122.820 0.017 0.000 1.865 138 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 138 A C 2.603 180.185 177.584 -0.002 0.000 1.191 138 A CA 1.911 53.926 52.037 -0.037 0.000 0.623 138 A CB -0.793 18.087 19.000 -0.201 0.000 0.826 138 A HN 0.446 nan 8.150 nan 0.000 0.444 139 A N -0.195 122.611 122.820 -0.023 0.000 1.883 139 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 139 A C 2.187 179.827 177.584 0.094 0.000 1.186 139 A CA 1.639 53.713 52.037 0.062 0.000 0.624 139 A CB -0.526 18.496 19.000 0.037 0.000 0.822 139 A HN 0.555 nan 8.150 nan 0.000 0.444 140 R N -0.225 120.314 120.500 0.065 0.000 2.293 140 R HA -0.084 4.256 4.340 -0.000 0.000 0.219 140 R C 2.224 178.561 176.300 0.061 0.000 1.091 140 R CA 1.422 57.559 56.100 0.063 0.000 1.004 140 R CB -0.694 29.639 30.300 0.054 0.000 0.865 140 R HN 0.825 nan 8.270 nan 0.000 0.469 141 T N -2.661 111.933 114.554 0.066 0.000 2.759 141 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 141 T C 1.776 176.512 174.700 0.059 0.000 1.042 141 T CA 1.336 63.472 62.100 0.061 0.000 1.140 141 T CB -0.325 68.581 68.868 0.065 0.000 0.864 141 T HN 0.431 nan 8.240 nan 0.000 0.455 142 G N 1.286 110.130 108.800 0.073 0.000 2.179 142 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 142 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 142 G C -0.173 174.757 174.900 0.050 0.000 0.977 142 G CA 0.254 45.388 45.100 0.057 0.000 0.641 142 G HN 0.883 nan 8.290 nan 0.000 0.533 143 D N 0.522 120.963 120.400 0.069 0.000 2.359 143 D HA 0.551 5.191 4.640 -0.000 0.000 0.230 143 D C -0.274 176.075 176.300 0.082 0.000 1.118 143 D CA -2.209 51.826 54.000 0.058 0.000 0.844 143 D CB 1.341 42.174 40.800 0.055 0.000 1.059 143 D HN 0.060 nan 8.370 nan 0.000 0.493 144 P HA -0.189 nan 4.420 nan 0.000 0.216 144 P C 1.096 178.439 177.300 0.071 0.000 1.157 144 P CA 1.024 64.127 63.100 0.004 0.000 0.880 144 P CB 0.345 32.016 31.700 -0.048 0.000 0.791 145 E N -0.648 119.587 120.200 0.057 0.000 2.033 145 E HA -0.147 4.203 4.350 -0.000 0.000 0.199 145 E C 2.078 178.733 176.600 0.092 0.000 1.011 145 E CA 1.672 58.111 56.400 0.064 0.000 0.815 145 E CB -1.474 28.252 29.700 0.043 0.000 0.755 145 E HN 0.246 nan 8.360 nan 0.000 0.451 146 T N 1.383 115.992 114.554 0.091 0.000 2.759 146 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 146 T C 1.662 176.421 174.700 0.099 0.000 1.042 146 T CA 1.333 63.482 62.100 0.082 0.000 1.140 146 T CB -0.509 68.403 68.868 0.074 0.000 0.864 146 T HN 0.217 nan 8.240 nan 0.000 0.455 147 F N 2.458 122.401 119.950 -0.012 0.000 2.126 147 F HA -0.174 4.352 4.527 -0.000 0.000 0.299 147 F C 2.146 177.944 175.800 -0.004 0.000 1.096 147 F CA 1.190 59.180 58.000 -0.016 0.000 1.255 147 F CB -0.144 38.843 39.000 -0.021 0.000 0.997 147 F HN 0.060 nan 8.300 nan 0.000 0.479 148 N N 0.396 119.303 118.700 0.346 0.000 2.250 148 N HA -0.132 4.608 4.740 -0.000 0.000 0.181 148 N C 1.964 177.547 175.510 0.123 0.000 1.017 148 N CA 1.075 54.260 53.050 0.224 0.000 0.866 148 N CB -0.542 38.032 38.487 0.145 0.000 0.985 148 N HN 0.380 nan 8.380 nan 0.000 0.429 149 R N 1.014 121.561 120.500 0.078 0.000 2.066 149 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 149 R C 1.771 178.074 176.300 0.004 0.000 1.131 149 R CA 1.132 57.261 56.100 0.048 0.000 0.955 149 R CB -0.274 30.054 30.300 0.047 0.000 0.851 149 R HN -0.074 nan 8.270 nan 0.000 0.432 150 V N 1.360 121.230 119.914 -0.073 0.000 2.427 150 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 150 V C 2.501 178.447 176.094 -0.246 0.000 1.051 150 V CA 2.016 64.165 62.300 -0.252 0.000 1.048 150 V CB -0.880 30.673 31.823 -0.451 0.000 0.666 150 V HN 0.527 nan 8.190 nan 0.000 0.456 151 H N 0.151 119.060 119.070 -0.267 0.000 2.289 151 H HA -0.187 4.369 4.556 -0.000 0.000 0.296 151 H C 2.225 177.478 175.328 -0.124 0.000 1.091 151 H CA 2.375 58.287 56.048 -0.227 0.000 1.274 151 H CB -0.053 29.603 29.762 -0.177 0.000 1.364 151 H HN 0.352 nan 8.280 nan 0.000 0.490 152 L N 0.497 121.751 121.223 0.052 0.000 2.027 152 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 152 L C 2.897 179.742 176.870 -0.041 0.000 1.074 152 L CA 1.484 56.338 54.840 0.023 0.000 0.745 152 L CB -0.513 41.595 42.059 0.082 0.000 0.898 152 L HN 0.336 nan 8.230 nan 0.000 0.433 153 E N 0.721 120.907 120.200 -0.024 0.000 2.049 153 E HA -0.285 4.064 4.350 -0.000 0.000 0.198 153 E C 2.278 178.876 176.600 -0.003 0.000 1.007 153 E CA 1.694 58.105 56.400 0.017 0.000 0.809 153 E CB -0.144 29.608 29.700 0.087 0.000 0.749 153 E HN 0.434 nan 8.360 nan 0.000 0.450 154 I N 0.502 121.023 120.570 -0.082 0.000 2.423 154 I HA -0.210 3.960 4.170 -0.000 0.000 0.254 154 I C 2.313 178.358 176.117 -0.121 0.000 1.151 154 I CA 1.067 62.312 61.300 -0.092 0.000 1.421 154 I CB -0.325 37.566 38.000 -0.181 0.000 1.079 154 I HN 0.252 nan 8.210 nan 0.000 0.431 155 G N 0.421 109.132 108.800 -0.149 0.000 2.509 155 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 155 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 155 G C 1.612 176.449 174.900 -0.104 0.000 1.124 155 G CA 0.245 45.261 45.100 -0.141 0.000 0.776 155 G HN 0.333 nan 8.290 nan 0.000 0.547 156 K N 0.310 120.670 120.400 -0.067 0.000 2.365 156 K HA 0.092 4.412 4.320 -0.000 0.000 0.199 156 K C 1.747 178.300 176.600 -0.077 0.000 1.045 156 K CA 1.063 57.320 56.287 -0.050 0.000 0.962 156 K CB 0.281 32.777 32.500 -0.008 0.000 0.759 156 K HN 0.256 nan 8.250 nan 0.000 0.469 157 S N -0.750 114.884 115.700 -0.110 0.000 2.679 157 S HA 0.240 4.710 4.470 -0.000 0.000 0.258 157 S C 0.107 174.596 174.600 -0.185 0.000 1.068 157 S CA -0.499 57.624 58.200 -0.129 0.000 1.115 157 S CB 1.033 64.161 63.200 -0.121 0.000 1.078 157 S HN 0.263 nan 8.310 nan 0.000 0.603 158 A N 1.877 124.576 122.820 -0.202 0.000 2.440 158 A HA 0.601 4.921 4.320 -0.000 0.000 0.251 158 A C -0.456 176.979 177.584 -0.249 0.000 1.089 158 A CA 0.368 52.312 52.037 -0.155 0.000 0.779 158 A CB -0.003 18.924 19.000 -0.122 0.000 1.022 158 A HN 0.525 nan 8.150 nan 0.000 0.492 159 H N 0.783 119.901 119.070 0.080 0.000 2.821 159 H HA 0.332 4.888 4.556 -0.000 0.000 0.373 159 H C -0.445 174.928 175.328 0.074 0.000 1.165 159 H CA -0.870 55.244 56.048 0.111 0.000 1.154 159 H CB 1.125 30.968 29.762 0.134 0.000 1.765 159 H HN 0.680 nan 8.280 nan 0.000 0.549 160 N N 3.175 121.978 118.700 0.172 0.000 2.447 160 N HA -0.011 4.729 4.740 -0.000 0.000 0.263 160 N C -1.751 173.654 175.510 -0.175 0.000 1.226 160 N CA -1.362 51.693 53.050 0.008 0.000 0.906 160 N CB 0.805 39.307 38.487 0.025 0.000 1.060 160 N HN 0.475 nan 8.380 nan 0.000 0.468 161 P HA -0.173 nan 4.420 nan 0.000 0.218 161 P C 0.314 177.415 177.300 -0.333 0.000 1.146 161 P CA 0.948 63.452 63.100 -0.993 0.000 0.820 161 P CB 0.256 31.510 31.700 -0.743 0.000 0.778 162 R N -0.066 120.333 120.500 -0.169 0.000 2.504 162 R HA 0.158 4.498 4.340 -0.000 0.000 0.291 162 R C 1.238 177.452 176.300 -0.142 0.000 0.974 162 R CA 1.171 57.204 56.100 -0.113 0.000 1.077 162 R CB -0.697 29.557 30.300 -0.076 0.000 0.926 162 R HN 0.333 nan 8.270 nan 0.000 0.407 163 G N 2.692 111.402 108.800 -0.151 0.000 2.299 163 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.237 163 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.237 163 G C -0.153 174.584 174.900 -0.271 0.000 1.027 163 G CA 0.356 45.325 45.100 -0.219 0.000 0.619 163 G HN 0.771 nan 8.290 nan 0.000 0.513 164 H N -0.215 118.806 119.070 -0.082 0.000 2.607 164 H HA 0.538 5.094 4.556 -0.000 0.000 0.367 164 H C 0.378 175.719 175.328 0.022 0.000 1.181 164 H CA 0.074 56.115 56.048 -0.012 0.000 1.402 164 H CB 1.375 31.178 29.762 0.069 0.000 1.474 164 H HN 0.165 nan 8.280 nan 0.000 0.596 165 V N 2.967 123.001 119.914 0.200 0.000 2.406 165 V HA 0.047 4.167 4.120 -0.000 0.000 0.272 165 V C -0.227 175.968 176.094 0.167 0.000 1.043 165 V CA -0.490 61.889 62.300 0.132 0.000 0.915 165 V CB 0.873 32.753 31.823 0.096 0.000 0.988 165 V HN 0.389 nan 8.190 nan 0.000 0.466 166 L N 5.441 126.745 121.223 0.134 0.000 2.265 166 L HA 0.683 5.023 4.340 -0.000 0.000 0.288 166 L C 0.737 177.681 176.870 0.123 0.000 1.058 166 L CA 0.439 55.363 54.840 0.140 0.000 0.809 166 L CB 0.944 43.070 42.059 0.112 0.000 1.179 166 L HN 0.671 nan 8.230 nan 0.000 0.429 167 G N 4.828 113.707 108.800 0.132 0.000 2.404 167 G HA2 0.578 4.538 3.960 -0.000 0.000 0.316 167 G HA3 0.578 4.538 3.960 -0.000 0.000 0.316 167 G C -0.515 174.476 174.900 0.152 0.000 1.074 167 G CA -0.161 45.025 45.100 0.143 0.000 0.989 167 G HN 0.932 nan 8.290 nan 0.000 0.430 168 A N 2.793 125.714 122.820 0.167 0.000 2.276 168 A HA 0.572 4.892 4.320 -0.000 0.000 0.300 168 A C -0.011 177.689 177.584 0.192 0.000 1.235 168 A CA -0.405 51.723 52.037 0.152 0.000 0.867 168 A CB 1.032 20.112 19.000 0.132 0.000 1.137 168 A HN 0.673 nan 8.150 nan 0.000 0.527 169 V N 3.185 123.183 119.914 0.141 0.000 2.320 169 V HA 0.605 4.725 4.120 -0.000 0.000 0.265 169 V C 0.829 177.002 176.094 0.130 0.000 1.048 169 V CA 0.913 63.309 62.300 0.160 0.000 0.865 169 V CB -0.174 31.671 31.823 0.037 0.000 1.043 169 V HN 1.837 nan 8.190 nan 0.000 0.474 170 G N 4.343 113.243 108.800 0.166 0.000 2.721 170 G HA2 0.015 3.975 3.960 -0.000 0.000 0.686 170 G HA3 0.015 3.975 3.960 -0.000 0.000 0.686 170 G C -1.006 173.925 174.900 0.052 0.000 1.236 170 G CA -0.341 44.809 45.100 0.085 0.000 0.786 170 G HN 1.103 nan 8.290 nan 0.000 0.616 171 L N 2.597 123.817 121.223 -0.004 0.000 2.669 171 L HA 0.643 4.983 4.340 -0.000 0.000 0.273 171 L C 1.045 177.860 176.870 -0.091 0.000 1.441 171 L CA 0.783 55.564 54.840 -0.099 0.000 0.745 171 L CB 0.457 42.331 42.059 -0.309 0.000 1.044 171 L HN 1.338 nan 8.230 nan 0.000 0.523 172 G N -0.547 108.225 108.800 -0.045 0.000 2.563 172 G HA2 0.447 4.407 3.960 -0.000 0.000 0.283 172 G HA3 0.447 4.407 3.960 -0.000 0.000 0.283 172 G C 1.021 175.901 174.900 -0.034 0.000 1.309 172 G CA -0.026 45.055 45.100 -0.032 0.000 1.022 172 G HN 0.509 nan 8.290 nan 0.000 0.501 173 A N -0.522 122.288 122.820 -0.018 0.000 1.903 173 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 173 A C 2.368 179.946 177.584 -0.010 0.000 1.191 173 A CA 1.937 53.967 52.037 -0.013 0.000 0.638 173 A CB -0.566 18.435 19.000 0.002 0.000 0.823 173 A HN 0.555 nan 8.150 nan 0.000 0.451 174 I N -1.415 119.155 120.570 -0.000 0.000 2.202 174 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 174 I C 2.760 178.873 176.117 -0.006 0.000 1.091 174 I CA 1.756 63.058 61.300 0.003 0.000 1.368 174 I CB -0.303 37.707 38.000 0.016 0.000 1.058 174 I HN 0.430 nan 8.210 nan 0.000 0.410 175 Q N 1.378 121.170 119.800 -0.013 0.000 2.170 175 Q HA -0.195 4.145 4.340 -0.000 0.000 0.203 175 Q C 2.049 178.023 176.000 -0.042 0.000 0.976 175 Q CA 1.606 57.396 55.803 -0.021 0.000 0.858 175 Q CB 0.017 28.741 28.738 -0.023 0.000 0.907 175 Q HN 0.309 nan 8.270 nan 0.000 0.433 176 K N -0.089 120.278 120.400 -0.055 0.000 2.063 176 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 176 K C 1.992 178.566 176.600 -0.043 0.000 1.048 176 K CA 1.314 57.560 56.287 -0.067 0.000 0.928 176 K CB -0.016 32.444 32.500 -0.066 0.000 0.713 176 K HN 0.195 nan 8.250 nan 0.000 0.442 177 E N 0.878 121.063 120.200 -0.025 0.000 2.106 177 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 177 E C 2.025 178.618 176.600 -0.012 0.000 0.984 177 E CA 0.883 57.275 56.400 -0.014 0.000 0.806 177 E CB -0.137 29.558 29.700 -0.008 0.000 0.750 177 E HN 0.326 nan 8.360 nan 0.000 0.458 178 I N 0.947 121.511 120.570 -0.011 0.000 2.142 178 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 178 I C 2.502 178.610 176.117 -0.016 0.000 1.078 178 I CA 1.283 62.581 61.300 -0.002 0.000 1.343 178 I CB -0.430 37.574 38.000 0.008 0.000 1.046 178 I HN 0.002 nan 8.210 nan 0.000 0.405 179 A N 0.727 123.527 122.820 -0.034 0.000 1.883 179 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 179 A C 2.469 179.992 177.584 -0.101 0.000 1.186 179 A CA 1.977 53.978 52.037 -0.061 0.000 0.624 179 A CB -0.747 18.206 19.000 -0.079 0.000 0.822 179 A HN 0.376 nan 8.150 nan 0.000 0.444 180 R N -0.067 120.382 120.500 -0.084 0.000 2.081 180 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 180 R C 2.003 178.269 176.300 -0.056 0.000 1.131 180 R CA 1.937 57.982 56.100 -0.091 0.000 0.960 180 R CB -0.224 30.080 30.300 0.008 0.000 0.856 180 R HN 0.553 nan 8.270 nan 0.000 0.436 181 K N -0.441 119.948 120.400 -0.018 0.000 2.155 181 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 181 K C 2.020 178.612 176.600 -0.013 0.000 1.052 181 K CA 1.102 57.392 56.287 0.004 0.000 0.948 181 K CB 0.023 32.530 32.500 0.012 0.000 0.728 181 K HN 0.191 nan 8.250 nan 0.000 0.448 182 A N 0.887 123.688 122.820 -0.033 0.000 1.930 182 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 182 A C 2.311 179.856 177.584 -0.065 0.000 1.176 182 A CA 0.957 52.974 52.037 -0.033 0.000 0.632 182 A CB -0.387 18.605 19.000 -0.014 0.000 0.819 182 A HN 0.027 nan 8.150 nan 0.000 0.445 183 V N -0.491 119.345 119.914 -0.129 0.000 2.239 183 V HA -0.224 3.896 4.120 -0.000 0.000 0.242 183 V C 2.294 178.311 176.094 -0.128 0.000 1.038 183 V CA 2.291 64.480 62.300 -0.186 0.000 1.002 183 V CB -1.064 30.552 31.823 -0.344 0.000 0.641 183 V HN 0.739 nan 8.190 nan 0.000 0.449 184 H N -0.538 118.524 119.070 -0.013 0.000 2.436 184 H HA 0.070 4.626 4.556 -0.000 0.000 0.294 184 H C 2.220 177.539 175.328 -0.016 0.000 1.048 184 H CA 0.833 56.872 56.048 -0.014 0.000 1.353 184 H CB -0.143 29.611 29.762 -0.013 0.000 1.414 184 H HN 0.483 nan 8.280 nan 0.000 0.536 185 G N 0.427 109.281 108.800 0.089 0.000 2.456 185 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.213 185 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.213 185 G C 1.386 176.294 174.900 0.013 0.000 1.215 185 G CA 0.299 45.426 45.100 0.045 0.000 0.805 185 G HN 0.213 nan 8.290 nan 0.000 0.537 186 L N 0.282 121.499 121.223 -0.011 0.000 2.529 186 L HA 0.266 4.606 4.340 -0.000 0.000 0.223 186 L C 1.879 178.717 176.870 -0.053 0.000 1.113 186 L CA 0.526 55.342 54.840 -0.039 0.000 0.861 186 L CB 0.158 42.181 42.059 -0.061 0.000 1.012 186 L HN 0.467 nan 8.230 nan 0.000 0.461 187 G N 0.593 109.370 108.800 -0.038 0.000 2.149 187 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.235 187 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.235 187 G C 0.211 175.074 174.900 -0.061 0.000 1.018 187 G CA -0.100 44.975 45.100 -0.041 0.000 0.728 187 G HN 0.186 nan 8.290 nan 0.000 0.508 188 M N -0.480 119.081 119.600 -0.065 0.000 2.247 188 M HA 0.414 4.894 4.480 -0.000 0.000 0.326 188 M C 0.764 177.044 176.300 -0.033 0.000 1.134 188 M CA 0.109 55.379 55.300 -0.049 0.000 1.136 188 M CB 0.839 33.421 32.600 -0.030 0.000 1.454 188 M HN 0.079 nan 8.290 nan 0.000 0.467 189 K N 1.365 121.760 120.400 -0.009 0.000 2.118 189 K HA 0.520 4.840 4.320 -0.000 0.000 0.267 189 K C -1.163 175.452 176.600 0.025 0.000 0.991 189 K CA -0.636 55.651 56.287 0.001 0.000 0.916 189 K CB 1.315 33.818 32.500 0.004 0.000 1.041 189 K HN 0.377 nan 8.250 nan 0.000 0.455 190 L N 3.664 124.902 121.223 0.025 0.000 2.296 190 L HA 0.499 4.839 4.340 -0.000 0.000 0.286 190 L C -1.171 175.761 176.870 0.104 0.000 1.023 190 L CA -0.599 54.275 54.840 0.057 0.000 0.812 190 L CB 1.629 43.702 42.059 0.024 0.000 1.223 190 L HN 0.432 nan 8.230 nan 0.000 0.421 191 V N 6.080 126.072 119.914 0.130 0.000 2.604 191 V HA 0.712 4.832 4.120 -0.000 0.000 0.305 191 V C -1.433 174.802 176.094 0.236 0.000 1.043 191 V CA -0.322 62.073 62.300 0.157 0.000 0.888 191 V CB 1.620 33.491 31.823 0.081 0.000 0.995 191 V HN 0.857 nan 8.190 nan 0.000 0.429 192 Y N 4.328 124.661 120.300 0.055 0.000 2.576 192 Y HA 0.823 5.373 4.550 -0.000 0.000 0.346 192 Y C -1.460 174.508 175.900 0.113 0.000 1.018 192 Y CA -1.497 56.646 58.100 0.072 0.000 1.050 192 Y CB 1.787 40.263 38.460 0.027 0.000 1.280 192 Y HN 0.839 nan 8.280 nan 0.000 0.474 193 Y N 1.988 122.334 120.300 0.078 0.000 2.446 193 Y HA 0.697 5.247 4.550 -0.000 0.000 0.345 193 Y C -1.695 174.290 175.900 0.141 0.000 0.984 193 Y CA -0.808 57.274 58.100 -0.029 0.000 1.058 193 Y CB 1.869 40.334 38.460 0.009 0.000 1.220 193 Y HN 0.899 nan 8.280 nan 0.000 0.455 194 D N 3.356 123.231 120.400 -0.874 0.000 2.769 194 D HA 0.078 4.718 4.640 -0.000 0.000 0.219 194 D C 0.456 176.375 176.300 -0.634 0.000 1.245 194 D CA -0.160 53.514 54.000 -0.544 0.000 0.801 194 D CB 2.081 42.892 40.800 0.019 0.000 1.598 194 D HN 0.607 nan 8.370 nan 0.000 0.485 195 V N 0.849 120.522 119.914 -0.400 0.000 2.794 195 V HA 0.234 4.354 4.120 -0.000 0.000 0.260 195 V C 0.678 176.700 176.094 -0.121 0.000 1.103 195 V CA 1.820 64.002 62.300 -0.196 0.000 1.125 195 V CB -1.112 30.677 31.823 -0.056 0.000 0.702 195 V HN 0.615 nan 8.190 nan 0.000 0.494 196 A N 0.161 122.923 122.820 -0.097 0.000 2.498 196 A HA 0.862 5.182 4.320 -0.000 0.000 0.298 196 A C -2.890 174.708 177.584 0.023 0.000 1.075 196 A CA -1.807 50.209 52.037 -0.035 0.000 0.714 196 A CB 1.337 20.325 19.000 -0.019 0.000 1.299 196 A HN 0.205 nan 8.150 nan 0.000 0.407 197 P HA 0.423 nan 4.420 nan 0.000 0.273 197 P C -0.200 177.171 177.300 0.119 0.000 1.250 197 P CA 0.028 63.201 63.100 0.122 0.000 0.793 197 P CB 0.717 32.457 31.700 0.066 0.000 1.011 198 A N 0.738 123.649 122.820 0.152 0.000 2.303 198 A HA 0.433 4.753 4.320 -0.000 0.000 0.317 198 A C -0.050 177.541 177.584 0.012 0.000 1.149 198 A CA -0.544 51.481 52.037 -0.020 0.000 0.822 198 A CB -0.322 18.557 19.000 -0.201 0.000 1.131 198 A HN 0.665 nan 8.150 nan 0.000 0.493 199 D N 0.871 121.263 120.400 -0.013 0.000 2.378 199 D HA 0.335 4.975 4.640 -0.000 0.000 0.238 199 D C 1.142 177.445 176.300 0.006 0.000 1.180 199 D CA 0.202 54.202 54.000 0.000 0.000 0.895 199 D CB 0.784 41.580 40.800 -0.007 0.000 1.192 199 D HN 0.506 nan 8.370 nan 0.000 0.438 200 A N 0.973 123.801 122.820 0.013 0.000 1.917 200 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 200 A C 2.061 179.653 177.584 0.013 0.000 1.182 200 A CA 1.847 53.894 52.037 0.017 0.000 0.633 200 A CB -0.945 18.064 19.000 0.015 0.000 0.819 200 A HN 0.816 nan 8.150 nan 0.000 0.448 201 E N -1.187 119.017 120.200 0.006 0.000 2.150 201 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 201 E C 1.855 178.457 176.600 0.003 0.000 0.985 201 E CA 1.386 57.790 56.400 0.006 0.000 0.814 201 E CB -0.017 29.684 29.700 0.002 0.000 0.752 201 E HN 0.649 nan 8.360 nan 0.000 0.466 202 T N 0.411 114.958 114.554 -0.011 0.000 2.904 202 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 202 T C 1.500 176.179 174.700 -0.035 0.000 1.059 202 T CA 0.698 62.779 62.100 -0.032 0.000 1.137 202 T CB -0.040 68.788 68.868 -0.066 0.000 0.879 202 T HN 0.192 nan 8.240 nan 0.000 0.467 203 E N 0.899 121.092 120.200 -0.012 0.000 2.072 203 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 203 E C 2.305 178.921 176.600 0.027 0.000 0.985 203 E CA 0.762 57.172 56.400 0.016 0.000 0.801 203 E CB -0.020 29.718 29.700 0.063 0.000 0.750 203 E HN 0.393 nan 8.360 nan 0.000 0.452 204 K N 0.821 121.237 120.400 0.027 0.000 2.062 204 K HA -0.080 4.239 4.320 -0.000 0.000 0.205 204 K C 2.134 178.763 176.600 0.048 0.000 1.051 204 K CA 1.061 57.368 56.287 0.034 0.000 0.941 204 K CB -0.075 32.441 32.500 0.027 0.000 0.719 204 K HN 0.032 nan 8.250 nan 0.000 0.440 205 A N 1.523 124.374 122.820 0.052 0.000 1.902 205 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 205 A C 1.993 179.664 177.584 0.146 0.000 1.181 205 A CA 1.343 53.442 52.037 0.104 0.000 0.623 205 A CB -0.443 18.613 19.000 0.093 0.000 0.818 205 A HN 0.363 nan 8.150 nan 0.000 0.443 206 L N -1.056 120.185 121.223 0.030 0.000 2.607 206 L HA 0.247 4.587 4.340 -0.000 0.000 0.228 206 L C 1.396 178.239 176.870 -0.045 0.000 1.123 206 L CA 0.262 55.056 54.840 -0.076 0.000 0.890 206 L CB -0.412 41.583 42.059 -0.106 0.000 1.103 206 L HN 0.520 nan 8.230 nan 0.000 0.468 207 G N 1.677 110.485 108.800 0.015 0.000 2.371 207 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.299 207 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.299 207 G C 0.316 175.239 174.900 0.039 0.000 1.014 207 G CA 0.299 45.415 45.100 0.027 0.000 1.097 207 G HN 0.506 nan 8.290 nan 0.000 0.512 208 A N 0.051 122.906 122.820 0.058 0.000 2.362 208 A HA 0.641 4.961 4.320 -0.000 0.000 0.276 208 A C 0.511 178.220 177.584 0.208 0.000 1.153 208 A CA -0.016 52.100 52.037 0.132 0.000 0.813 208 A CB 0.592 19.639 19.000 0.080 0.000 1.081 208 A HN 0.606 nan 8.150 nan 0.000 0.507 209 E N 2.670 122.987 120.200 0.195 0.000 2.113 209 E HA 0.286 4.636 4.350 -0.000 0.000 0.273 209 E C -0.206 176.393 176.600 -0.001 0.000 0.924 209 E CA -0.614 55.848 56.400 0.104 0.000 0.764 209 E CB 0.661 30.391 29.700 0.050 0.000 1.104 209 E HN 0.687 nan 8.360 nan 0.000 0.406 210 R N 3.952 124.328 120.500 -0.207 0.000 2.308 210 R HA 0.251 4.591 4.340 -0.000 0.000 0.305 210 R C -0.270 175.831 176.300 -0.332 0.000 1.053 210 R CA -0.470 55.200 56.100 -0.717 0.000 0.957 210 R CB 0.750 30.595 30.300 -0.757 0.000 1.022 210 R HN 0.358 nan 8.270 nan 0.000 0.461 211 V N 1.011 120.770 119.914 -0.258 0.000 2.966 211 V HA 0.313 4.433 4.120 -0.000 0.000 0.317 211 V C 0.337 176.426 176.094 -0.010 0.000 1.070 211 V CA -0.592 61.656 62.300 -0.087 0.000 1.008 211 V CB 1.968 33.775 31.823 -0.026 0.000 1.070 211 V HN 0.819 nan 8.190 nan 0.000 0.457 212 D N 1.229 121.645 120.400 0.027 0.000 2.277 212 D HA 0.059 4.699 4.640 -0.000 0.000 0.208 212 D C 0.987 177.402 176.300 0.193 0.000 0.962 212 D CA 1.458 55.512 54.000 0.091 0.000 0.865 212 D CB 0.459 41.280 40.800 0.036 0.000 0.939 212 D HN 0.824 nan 8.370 nan 0.000 0.510 213 S N -1.128 114.617 115.700 0.076 0.000 2.618 213 S HA 0.380 4.850 4.470 -0.000 0.000 0.277 213 S C 0.765 175.201 174.600 -0.273 0.000 1.138 213 S CA -0.818 57.299 58.200 -0.138 0.000 0.844 213 S CB 1.409 64.554 63.200 -0.092 0.000 1.127 213 S HN -0.074 nan 8.310 nan 0.000 0.474 214 L N 1.014 121.999 121.223 -0.398 0.000 2.083 214 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 214 L C 2.948 179.776 176.870 -0.070 0.000 1.083 214 L CA 1.714 56.450 54.840 -0.174 0.000 0.752 214 L CB -0.460 41.544 42.059 -0.091 0.000 0.899 214 L HN 0.907 nan 8.230 nan 0.000 0.433 215 E N 1.102 121.222 120.200 -0.133 0.000 2.110 215 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 215 E C 1.739 178.231 176.600 -0.179 0.000 0.988 215 E CA 1.556 57.839 56.400 -0.195 0.000 0.804 215 E CB 0.081 29.700 29.700 -0.136 0.000 0.745 215 E HN 0.596 nan 8.360 nan 0.000 0.458 216 E N 0.438 120.569 120.200 -0.114 0.000 2.046 216 E HA -0.146 4.203 4.350 -0.000 0.000 0.190 216 E C 2.342 178.900 176.600 -0.070 0.000 0.982 216 E CA 0.825 57.177 56.400 -0.079 0.000 0.800 216 E CB -0.193 29.480 29.700 -0.046 0.000 0.756 216 E HN 0.150 nan 8.360 nan 0.000 0.449 217 L N 1.273 122.473 121.223 -0.037 0.000 1.990 217 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 217 L C 2.357 179.195 176.870 -0.053 0.000 1.072 217 L CA 2.068 56.920 54.840 0.020 0.000 0.755 217 L CB -0.470 41.670 42.059 0.136 0.000 0.889 217 L HN 0.088 nan 8.230 nan 0.000 0.432 218 A N -0.717 121.944 122.820 -0.266 0.000 1.892 218 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 218 A C 2.498 179.907 177.584 -0.292 0.000 1.188 218 A CA 2.115 53.813 52.037 -0.565 0.000 0.631 218 A CB -0.716 17.497 19.000 -1.313 0.000 0.822 218 A HN 0.489 nan 8.150 nan 0.000 0.447 219 R N -1.026 119.337 120.500 -0.227 0.000 2.120 219 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 219 R C 1.956 178.213 176.300 -0.073 0.000 1.123 219 R CA 1.054 57.073 56.100 -0.135 0.000 0.975 219 R CB -0.094 30.139 30.300 -0.113 0.000 0.866 219 R HN 0.362 nan 8.270 nan 0.000 0.446 220 R N -0.202 120.267 120.500 -0.051 0.000 2.299 220 R HA 0.130 4.470 4.340 -0.000 0.000 0.197 220 R C 0.251 176.560 176.300 0.016 0.000 0.971 220 R CA 0.204 56.297 56.100 -0.012 0.000 1.030 220 R CB 0.400 30.700 30.300 -0.000 0.000 0.932 220 R HN -0.005 nan 8.270 nan 0.000 0.477 221 S N 1.103 116.811 115.700 0.013 0.000 2.554 221 S HA 0.144 4.614 4.470 -0.000 0.000 0.278 221 S C 0.416 175.045 174.600 0.048 0.000 1.242 221 S CA -0.616 57.615 58.200 0.051 0.000 1.051 221 S CB 1.677 64.917 63.200 0.066 0.000 0.986 221 S HN 0.106 nan 8.310 nan 0.000 0.502 222 D N 0.422 120.877 120.400 0.092 0.000 2.355 222 D HA 0.111 4.751 4.640 -0.000 0.000 0.206 222 D C 0.292 176.563 176.300 -0.047 0.000 1.010 222 D CA 0.520 54.553 54.000 0.054 0.000 0.875 222 D CB 0.461 41.378 40.800 0.194 0.000 0.966 222 D HN 0.424 nan 8.370 nan 0.000 0.512 223 C N 1.232 120.564 119.300 0.053 0.000 2.752 223 C HA 0.437 4.897 4.460 -0.000 0.000 0.360 223 C C -0.879 174.165 174.990 0.090 0.000 1.081 223 C CA -0.637 58.381 59.018 0.000 0.000 1.272 223 C CB 0.525 28.249 27.740 -0.026 0.000 1.754 223 C HN -0.107 nan 8.230 nan 0.000 0.483 224 V N 5.181 125.153 119.914 0.097 0.000 2.498 224 V HA 0.502 4.622 4.120 -0.000 0.000 0.279 224 V C 0.616 176.760 176.094 0.084 0.000 1.048 224 V CA 0.160 62.540 62.300 0.133 0.000 0.967 224 V CB 1.609 33.557 31.823 0.207 0.000 0.988 224 V HN 0.920 nan 8.190 nan 0.000 0.473 225 S N 4.651 120.398 115.700 0.079 0.000 2.448 225 S HA 0.489 4.959 4.470 -0.000 0.000 0.320 225 S C -0.538 174.076 174.600 0.023 0.000 1.071 225 S CA -0.563 57.665 58.200 0.047 0.000 1.113 225 S CB 0.907 64.138 63.200 0.052 0.000 0.972 225 S HN 0.487 nan 8.310 nan 0.000 0.465 226 V N 5.097 125.001 119.914 -0.016 0.000 2.455 226 V HA 0.535 4.655 4.120 -0.000 0.000 0.273 226 V C 0.515 176.590 176.094 -0.031 0.000 1.045 226 V CA -0.158 62.113 62.300 -0.048 0.000 0.976 226 V CB 1.029 32.788 31.823 -0.106 0.000 0.993 226 V HN 0.887 nan 8.190 nan 0.000 0.475 227 S N 4.643 120.335 115.700 -0.013 0.000 2.689 227 S HA 0.462 4.932 4.470 -0.000 0.000 0.151 227 S C -0.906 173.699 174.600 0.008 0.000 1.155 227 S CA -0.394 57.803 58.200 -0.005 0.000 1.144 227 S CB 0.546 63.748 63.200 0.004 0.000 1.526 227 S HN 0.917 nan 8.310 nan 0.000 0.419 228 V N 1.434 121.353 119.914 0.007 0.000 3.040 228 V HA 0.873 4.993 4.120 -0.000 0.000 0.312 228 V C -2.581 173.527 176.094 0.024 0.000 1.115 228 V CA -2.290 60.022 62.300 0.020 0.000 0.998 228 V CB 1.334 33.175 31.823 0.030 0.000 1.042 228 V HN 0.512 nan 8.190 nan 0.000 0.433 229 P HA 0.223 nan 4.420 nan 0.000 0.272 229 P C -1.544 175.781 177.300 0.042 0.000 1.223 229 P CA 0.021 63.123 63.100 0.004 0.000 0.784 229 P CB 0.509 32.184 31.700 -0.041 0.000 0.923 230 Y N 3.825 124.060 120.300 -0.109 0.000 2.326 230 Y HA 0.526 5.075 4.550 -0.000 0.000 0.337 230 Y C 0.208 176.036 175.900 -0.119 0.000 1.023 230 Y CA -0.456 57.587 58.100 -0.096 0.000 1.143 230 Y CB 0.577 38.986 38.460 -0.084 0.000 1.183 230 Y HN 0.408 nan 8.280 nan 0.000 0.485 231 M N 3.180 122.383 119.600 -0.662 0.000 2.833 231 M HA 0.403 4.883 4.480 -0.000 0.000 0.270 231 M C 0.032 176.045 176.300 -0.478 0.000 1.209 231 M CA -1.105 53.861 55.300 -0.556 0.000 0.826 231 M CB 1.908 34.337 32.600 -0.284 0.000 1.657 231 M HN 0.351 nan 8.290 nan 0.000 0.492 232 K N 0.608 120.805 120.400 -0.337 0.000 2.089 232 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 232 K C 1.963 178.492 176.600 -0.119 0.000 1.048 232 K CA 2.769 58.923 56.287 -0.221 0.000 0.926 232 K CB -0.595 31.801 32.500 -0.173 0.000 0.714 232 K HN 0.661 nan 8.250 nan 0.000 0.448 233 L N 0.235 121.395 121.223 -0.105 0.000 2.376 233 L HA -0.014 4.325 4.340 -0.000 0.000 0.219 233 L C 2.106 178.964 176.870 -0.021 0.000 1.133 233 L CA 2.186 56.997 54.840 -0.048 0.000 0.816 233 L CB -1.493 40.544 42.059 -0.037 0.000 0.933 233 L HN 0.602 nan 8.230 nan 0.000 0.449 234 T N -5.003 109.532 114.554 -0.032 0.000 3.054 234 T HA 0.123 4.473 4.350 -0.000 0.000 0.255 234 T C 0.792 175.549 174.700 0.095 0.000 1.035 234 T CA 0.044 62.157 62.100 0.021 0.000 0.941 234 T CB -0.867 68.020 68.868 0.033 0.000 1.026 234 T HN 0.677 nan 8.240 nan 0.000 0.533 235 H N 2.517 121.586 119.070 -0.000 0.000 3.091 235 H HA -0.002 4.554 4.556 -0.000 0.000 0.289 235 H C 0.093 175.479 175.328 0.098 0.000 0.995 235 H CA 1.120 57.217 56.048 0.081 0.000 1.461 235 H CB -0.367 29.362 29.762 -0.054 0.000 1.510 235 H HN 0.613 nan 8.280 nan 0.000 0.546 236 H N 2.824 121.702 119.070 -0.319 0.000 2.862 236 H HA -0.212 4.344 4.556 -0.000 0.000 0.290 236 H C 1.379 176.614 175.328 -0.155 0.000 1.211 236 H CA 0.265 56.164 56.048 -0.248 0.000 1.140 236 H CB -0.642 29.004 29.762 -0.193 0.000 1.341 236 H HN 0.492 nan 8.280 nan 0.000 0.392 237 L N 0.430 121.622 121.223 -0.052 0.000 2.131 237 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 237 L C 0.958 177.667 176.870 -0.268 0.000 1.092 237 L CA 1.549 56.318 54.840 -0.120 0.000 0.759 237 L CB 0.222 42.211 42.059 -0.116 0.000 0.903 237 L HN 0.238 nan 8.230 nan 0.000 0.435 238 I N 1.375 121.710 120.570 -0.391 0.000 2.307 238 I HA 0.265 4.435 4.170 -0.000 0.000 0.287 238 I C -0.570 175.248 176.117 -0.498 0.000 1.054 238 I CA -0.472 60.424 61.300 -0.674 0.000 1.218 238 I CB -0.309 37.201 38.000 -0.817 0.000 1.398 238 I HN 0.225 nan 8.210 nan 0.000 0.475 239 D N 3.965 124.150 120.400 -0.358 0.000 2.758 239 D HA 0.268 4.908 4.640 -0.000 0.000 0.262 239 D C 0.741 177.004 176.300 -0.062 0.000 1.113 239 D CA -0.635 53.263 54.000 -0.169 0.000 1.114 239 D CB 0.796 41.557 40.800 -0.065 0.000 1.363 239 D HN 0.234 nan 8.370 nan 0.000 0.617 240 E N -0.477 119.773 120.200 0.083 0.000 2.070 240 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 240 E C 1.990 178.652 176.600 0.104 0.000 1.004 240 E CA 1.606 58.099 56.400 0.155 0.000 0.805 240 E CB -0.304 29.455 29.700 0.099 0.000 0.744 240 E HN 0.510 nan 8.360 nan 0.000 0.451 241 A N 0.665 123.515 122.820 0.048 0.000 1.940 241 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 241 A C 1.957 179.540 177.584 -0.001 0.000 1.176 241 A CA 1.383 53.432 52.037 0.020 0.000 0.631 241 A CB -0.745 18.260 19.000 0.008 0.000 0.814 241 A HN 0.388 nan 8.150 nan 0.000 0.446 242 F N -0.773 119.070 119.950 -0.178 0.000 2.163 242 F HA -0.044 4.483 4.527 0.000 0.000 0.297 242 F C 1.814 177.491 175.800 -0.206 0.000 1.094 242 F CA 1.423 59.272 58.000 -0.251 0.000 1.290 242 F CB -0.173 38.590 39.000 -0.397 0.000 1.017 242 F HN 0.191 nan 8.300 nan 0.000 0.483 243 F N 0.785 120.833 119.950 0.163 0.000 2.216 243 F HA -0.072 4.455 4.527 -0.000 0.000 0.300 243 F C 2.575 178.340 175.800 -0.058 0.000 1.085 243 F CA 0.920 58.952 58.000 0.053 0.000 1.326 243 F CB -1.594 37.446 39.000 0.068 0.000 1.027 243 F HN 0.075 nan 8.300 nan 0.000 0.497 244 A N 0.027 122.912 122.820 0.107 0.000 1.933 244 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 244 A C 2.432 179.984 177.584 -0.052 0.000 1.175 244 A CA 1.704 53.756 52.037 0.025 0.000 0.628 244 A CB -1.223 17.787 19.000 0.016 0.000 0.814 244 A HN 0.284 nan 8.150 nan 0.000 0.444 245 A N -0.793 121.944 122.820 -0.139 0.000 2.015 245 A HA 0.169 4.488 4.320 -0.000 0.000 0.219 245 A C 1.337 178.793 177.584 -0.213 0.000 1.163 245 A CA 0.598 52.514 52.037 -0.201 0.000 0.646 245 A CB -0.474 18.348 19.000 -0.296 0.000 0.806 245 A HN 0.568 nan 8.150 nan 0.000 0.448 246 M N 0.644 120.113 119.600 -0.218 0.000 2.248 246 M HA 0.096 4.576 4.480 -0.000 0.000 0.337 246 M C 0.044 176.303 176.300 -0.069 0.000 1.121 246 M CA 0.221 55.434 55.300 -0.145 0.000 1.155 246 M CB 0.396 32.964 32.600 -0.053 0.000 1.514 246 M HN 0.146 nan 8.290 nan 0.000 0.452 247 K N 2.365 122.731 120.400 -0.056 0.000 2.469 247 K HA 0.111 4.431 4.320 -0.000 0.000 0.274 247 K C -2.355 174.228 176.600 -0.028 0.000 0.983 247 K CA -1.118 55.147 56.287 -0.036 0.000 0.974 247 K CB -0.369 32.114 32.500 -0.028 0.000 0.913 247 K HN 0.272 nan 8.250 nan 0.000 0.493 248 P HA -0.035 nan 4.420 nan 0.000 0.268 248 P C 0.199 177.482 177.300 -0.028 0.000 1.205 248 P CA 0.509 63.596 63.100 -0.022 0.000 0.771 248 P CB 0.561 32.252 31.700 -0.015 0.000 0.858 249 G N 1.289 110.067 108.800 -0.035 0.000 2.249 249 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.273 249 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.273 249 G C 0.347 175.196 174.900 -0.086 0.000 1.036 249 G CA 0.419 45.488 45.100 -0.050 0.000 0.824 249 G HN 0.746 nan 8.290 nan 0.000 0.504 250 S N -1.371 114.281 115.700 -0.080 0.000 2.719 250 S HA 0.916 5.386 4.470 -0.000 0.000 0.285 250 S C 0.247 174.769 174.600 -0.130 0.000 1.137 250 S CA -0.605 57.531 58.200 -0.107 0.000 1.012 250 S CB 1.803 64.972 63.200 -0.052 0.000 1.134 250 S HN 0.647 nan 8.310 nan 0.000 0.544 251 R N -0.787 119.626 120.500 -0.145 0.000 2.808 251 R HA 0.779 5.118 4.340 -0.000 0.000 0.272 251 R C -1.379 174.893 176.300 -0.047 0.000 0.995 251 R CA -0.676 55.322 56.100 -0.169 0.000 0.917 251 R CB 1.837 31.898 30.300 -0.397 0.000 1.217 251 R HN 0.717 nan 8.270 nan 0.000 0.471 252 I N 1.247 121.805 120.570 -0.020 0.000 2.743 252 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 252 I C -1.525 174.598 176.117 0.010 0.000 1.343 252 I CA -0.922 60.406 61.300 0.047 0.000 1.038 252 I CB 2.212 40.306 38.000 0.157 0.000 1.311 252 I HN 0.529 nan 8.210 nan 0.000 0.426 253 V N 3.397 123.317 119.914 0.009 0.000 2.769 253 V HA 0.733 4.853 4.120 -0.000 0.000 0.312 253 V C -1.237 174.841 176.094 -0.027 0.000 1.061 253 V CA -0.473 61.824 62.300 -0.006 0.000 0.931 253 V CB 1.879 33.709 31.823 0.011 0.000 1.010 253 V HN 0.779 nan 8.190 nan 0.000 0.433 254 N N 2.168 120.833 118.700 -0.059 0.000 2.448 254 N HA 0.547 5.287 4.740 -0.000 0.000 0.279 254 N C 0.022 175.458 175.510 -0.124 0.000 1.025 254 N CA 0.253 53.244 53.050 -0.099 0.000 0.898 254 N CB 2.130 40.535 38.487 -0.136 0.000 1.303 254 N HN 1.065 nan 8.380 nan 0.000 0.495 255 T N 0.220 114.717 114.554 -0.095 0.000 3.296 255 T HA 0.562 4.912 4.350 -0.000 0.000 0.285 255 T C 0.697 175.340 174.700 -0.095 0.000 1.014 255 T CA 0.103 62.145 62.100 -0.096 0.000 0.920 255 T CB 0.321 69.171 68.868 -0.031 0.000 1.143 255 T HN 0.301 nan 8.240 nan 0.000 0.522 256 A N 1.829 124.577 122.820 -0.119 0.000 2.453 256 A HA 0.836 5.156 4.320 -0.000 0.000 0.225 256 A C 0.655 178.158 177.584 -0.135 0.000 2.127 256 A CA -0.235 51.751 52.037 -0.086 0.000 0.864 256 A CB 0.381 19.345 19.000 -0.060 0.000 1.440 256 A HN 0.411 nan 8.150 nan 0.000 0.566 257 R N -2.718 117.665 120.500 -0.195 0.000 2.668 257 R HA 0.470 4.810 4.340 -0.000 0.000 0.272 257 R C 0.898 176.983 176.300 -0.359 0.000 1.019 257 R CA 0.337 56.255 56.100 -0.304 0.000 0.894 257 R CB 1.567 31.618 30.300 -0.415 0.000 1.228 257 R HN 0.437 nan 8.270 nan 0.000 0.460 258 G N 2.532 111.117 108.800 -0.358 0.000 2.514 258 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 258 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 258 G C -1.154 173.551 174.900 -0.324 0.000 1.198 258 G CA 0.799 45.713 45.100 -0.310 0.000 0.780 258 G HN 0.520 nan 8.290 nan 0.000 0.565 259 P HA 0.079 nan 4.420 nan 0.000 0.239 259 P C 1.625 178.818 177.300 -0.179 0.000 1.184 259 P CA 0.121 63.037 63.100 -0.308 0.000 0.760 259 P CB 0.187 31.747 31.700 -0.234 0.000 0.884 260 V N -0.643 119.168 119.914 -0.172 0.000 2.453 260 V HA -0.100 4.020 4.120 -0.000 0.000 0.247 260 V C 1.351 177.360 176.094 -0.142 0.000 1.048 260 V CA 1.184 63.437 62.300 -0.077 0.000 1.049 260 V CB -0.414 31.363 31.823 -0.076 0.000 0.672 260 V HN 0.069 nan 8.190 nan 0.000 0.457 261 I N 0.335 120.801 120.570 -0.172 0.000 2.331 261 I HA 0.202 4.372 4.170 -0.000 0.000 0.292 261 I C 0.492 176.490 176.117 -0.198 0.000 0.998 261 I CA -0.029 61.161 61.300 -0.182 0.000 1.267 261 I CB 1.495 39.435 38.000 -0.100 0.000 1.386 261 I HN 0.044 nan 8.210 nan 0.000 0.476 262 S N 5.160 120.666 115.700 -0.323 0.000 2.509 262 S HA -0.031 4.439 4.470 -0.000 0.000 0.287 262 S C 1.021 175.543 174.600 -0.131 0.000 1.248 262 S CA -0.028 57.867 58.200 -0.509 0.000 1.089 262 S CB 0.527 63.332 63.200 -0.658 0.000 0.900 262 S HN 0.742 nan 8.310 nan 0.000 0.496 263 Q N 3.769 123.526 119.800 -0.072 0.000 2.002 263 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 263 Q C 1.026 177.053 176.000 0.046 0.000 0.988 263 Q CA 2.423 58.253 55.803 0.045 0.000 0.843 263 Q CB -0.214 28.628 28.738 0.173 0.000 0.908 263 Q HN 0.827 nan 8.270 nan 0.000 0.420 264 D N 0.080 120.517 120.400 0.062 0.000 2.126 264 D HA -0.224 4.416 4.640 -0.000 0.000 0.190 264 D C 1.734 178.042 176.300 0.013 0.000 1.001 264 D CA 1.756 55.781 54.000 0.040 0.000 0.841 264 D CB -0.474 40.360 40.800 0.056 0.000 0.949 264 D HN 0.468 nan 8.370 nan 0.000 0.446 265 A N 0.215 123.059 122.820 0.039 0.000 1.933 265 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 265 A C 2.152 179.714 177.584 -0.037 0.000 1.175 265 A CA 1.273 53.384 52.037 0.123 0.000 0.628 265 A CB -0.682 18.473 19.000 0.257 0.000 0.814 265 A HN 0.277 nan 8.150 nan 0.000 0.444 266 L N -0.214 120.987 121.223 -0.038 0.000 2.005 266 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 266 L C 2.221 178.903 176.870 -0.313 0.000 1.072 266 L CA 1.823 56.461 54.840 -0.338 0.000 0.744 266 L CB -0.541 41.489 42.059 -0.049 0.000 0.895 266 L HN 0.380 nan 8.230 nan 0.000 0.433 267 I N 0.133 120.619 120.570 -0.139 0.000 2.151 267 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 267 I C 2.608 178.643 176.117 -0.136 0.000 1.080 267 I CA 1.559 62.794 61.300 -0.109 0.000 1.339 267 I CB -0.641 37.331 38.000 -0.046 0.000 1.039 267 I HN 0.414 nan 8.210 nan 0.000 0.409 268 A N 0.208 122.950 122.820 -0.129 0.000 1.972 268 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 268 A C 2.432 179.922 177.584 -0.158 0.000 1.169 268 A CA 1.899 53.871 52.037 -0.107 0.000 0.635 268 A CB -0.758 18.208 19.000 -0.056 0.000 0.810 268 A HN 0.458 nan 8.150 nan 0.000 0.446 269 A N -0.983 121.658 122.820 -0.298 0.000 2.021 269 A HA 0.272 4.592 4.320 -0.000 0.000 0.216 269 A C 2.040 179.480 177.584 -0.239 0.000 1.163 269 A CA 0.898 52.748 52.037 -0.312 0.000 0.676 269 A CB -0.354 18.290 19.000 -0.593 0.000 0.818 269 A HN 0.411 nan 8.150 nan 0.000 0.453 270 L N -0.405 120.671 121.223 -0.245 0.000 2.044 270 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 270 L C 2.449 179.252 176.870 -0.111 0.000 1.075 270 L CA 1.482 56.228 54.840 -0.157 0.000 0.747 270 L CB -0.310 41.665 42.059 -0.141 0.000 0.903 270 L HN 0.254 nan 8.230 nan 0.000 0.435 271 K N -0.218 120.118 120.400 -0.106 0.000 2.103 271 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 271 K C 2.148 178.707 176.600 -0.068 0.000 1.048 271 K CA 1.810 58.048 56.287 -0.081 0.000 0.930 271 K CB -0.244 32.214 32.500 -0.070 0.000 0.716 271 K HN 0.401 nan 8.250 nan 0.000 0.444 272 S N -0.929 114.729 115.700 -0.069 0.000 2.562 272 S HA 0.094 4.564 4.470 -0.000 0.000 0.221 272 S C 1.430 176.003 174.600 -0.046 0.000 0.975 272 S CA 0.457 58.626 58.200 -0.051 0.000 0.918 272 S CB 0.372 63.544 63.200 -0.046 0.000 0.772 272 S HN 0.463 nan 8.310 nan 0.000 0.531 273 G N 1.747 110.515 108.800 -0.053 0.000 2.179 273 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.260 273 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.260 273 G C 0.792 175.667 174.900 -0.042 0.000 0.977 273 G CA 0.660 45.737 45.100 -0.038 0.000 0.641 273 G HN 0.631 nan 8.290 nan 0.000 0.533 274 K N 0.265 120.633 120.400 -0.054 0.000 2.044 274 K HA 0.071 4.391 4.320 -0.000 0.000 0.210 274 K C 1.179 177.746 176.600 -0.055 0.000 1.049 274 K CA 1.345 57.603 56.287 -0.047 0.000 0.927 274 K CB -0.252 32.224 32.500 -0.041 0.000 0.713 274 K HN 0.500 nan 8.250 nan 0.000 0.443 275 L N 1.684 122.853 121.223 -0.090 0.000 2.307 275 L HA 0.239 4.578 4.340 -0.000 0.000 0.282 275 L C 1.080 177.906 176.870 -0.073 0.000 1.051 275 L CA -0.541 54.245 54.840 -0.090 0.000 0.804 275 L CB 1.359 43.334 42.059 -0.139 0.000 1.197 275 L HN 0.176 nan 8.230 nan 0.000 0.431 276 L N 2.522 123.694 121.223 -0.086 0.000 2.109 276 L HA 0.039 4.378 4.340 -0.000 0.000 0.207 276 L C 0.683 177.506 176.870 -0.078 0.000 1.086 276 L CA 1.035 55.823 54.840 -0.088 0.000 0.760 276 L CB 0.270 42.235 42.059 -0.156 0.000 0.910 276 L HN 0.801 nan 8.230 nan 0.000 0.437 277 S N -2.143 113.494 115.700 -0.106 0.000 2.565 277 S HA 0.807 5.277 4.470 -0.000 0.000 0.274 277 S C -0.792 173.757 174.600 -0.086 0.000 1.144 277 S CA -0.491 57.658 58.200 -0.086 0.000 0.849 277 S CB 1.049 64.154 63.200 -0.157 0.000 1.103 277 S HN 0.441 nan 8.310 nan 0.000 0.455 278 A N 0.229 123.018 122.820 -0.051 0.000 2.564 278 A HA 1.042 5.362 4.320 -0.000 0.000 0.288 278 A C -0.157 177.414 177.584 -0.021 0.000 1.164 278 A CA -0.616 51.398 52.037 -0.039 0.000 0.712 278 A CB 1.341 20.322 19.000 -0.033 0.000 1.303 278 A HN 2.191 nan 8.150 nan 0.000 0.418 279 G N 0.160 108.952 108.800 -0.015 0.000 2.618 279 G HA2 0.560 4.520 3.960 -0.000 0.000 0.280 279 G HA3 0.560 4.520 3.960 -0.000 0.000 0.280 279 G C -1.528 173.358 174.900 -0.022 0.000 1.458 279 G CA -0.276 44.825 45.100 0.001 0.000 1.224 279 G HN 0.598 nan 8.290 nan 0.000 0.576 280 L N 2.245 123.446 121.223 -0.037 0.000 2.349 280 L HA 0.380 4.720 4.340 -0.000 0.000 0.278 280 L C 0.254 176.991 176.870 -0.222 0.000 0.996 280 L CA -0.714 54.016 54.840 -0.182 0.000 0.825 280 L CB 2.395 44.297 42.059 -0.262 0.000 1.243 280 L HN 0.646 nan 8.230 nan 0.000 0.412 281 D N 1.522 121.778 120.400 -0.240 0.000 2.355 281 D HA 0.041 4.681 4.640 -0.000 0.000 0.206 281 D C 0.188 176.265 176.300 -0.373 0.000 1.010 281 D CA 0.410 54.313 54.000 -0.162 0.000 0.875 281 D CB 0.784 41.544 40.800 -0.066 0.000 0.966 281 D HN 0.226 nan 8.370 nan 0.000 0.512 282 V N -1.482 118.071 119.914 -0.601 0.000 2.815 282 V HA 0.621 4.741 4.120 -0.000 0.000 0.314 282 V C -0.725 174.946 176.094 -0.705 0.000 1.064 282 V CA -0.843 61.099 62.300 -0.597 0.000 0.952 282 V CB 1.866 33.375 31.823 -0.523 0.000 1.020 282 V HN 0.053 nan 8.190 nan 0.000 0.439 283 H N 1.248 120.241 119.070 -0.129 0.000 2.717 283 H HA 0.396 4.952 4.556 -0.000 0.000 0.366 283 H C 0.342 175.583 175.328 -0.144 0.000 1.132 283 H CA -0.166 55.834 56.048 -0.080 0.000 1.180 283 H CB 2.856 32.619 29.762 0.001 0.000 1.678 283 H HN 0.957 nan 8.280 nan 0.000 0.537 284 E N 2.141 122.271 120.200 -0.117 0.000 2.160 284 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 284 E C -0.170 176.025 176.600 -0.675 0.000 0.991 284 E CA 1.471 57.586 56.400 -0.475 0.000 0.810 284 E CB 0.190 29.498 29.700 -0.654 0.000 0.742 284 E HN 0.430 nan 8.360 nan 0.000 0.466 285 F N 0.769 120.771 119.950 0.086 0.000 2.850 285 F HA 0.303 4.830 4.527 -0.000 0.000 0.329 285 F C -0.017 175.827 175.800 0.074 0.000 1.182 285 F CA -0.660 57.386 58.000 0.076 0.000 1.270 285 F CB 0.345 39.383 39.000 0.064 0.000 0.979 285 F HN -0.173 nan 8.300 nan 0.000 0.506 286 E N 3.323 123.630 120.200 0.178 0.000 2.708 286 E HA -0.092 4.258 4.350 -0.000 0.000 0.260 286 E C -1.131 175.555 176.600 0.144 0.000 0.937 286 E CA -0.576 55.922 56.400 0.162 0.000 0.953 286 E CB 0.672 30.477 29.700 0.176 0.000 0.915 286 E HN 0.140 nan 8.360 nan 0.000 0.487 287 P HA -0.036 nan 4.420 nan 0.000 0.249 287 P C -0.426 176.896 177.300 0.037 0.000 1.241 287 P CA 0.219 63.363 63.100 0.072 0.000 0.781 287 P CB 0.320 32.053 31.700 0.056 0.000 1.088 288 Q N 1.254 121.100 119.800 0.077 0.000 2.307 288 Q HA 0.218 4.558 4.340 -0.000 0.000 0.259 288 Q C -0.634 175.389 176.000 0.040 0.000 0.998 288 Q CA -0.206 55.630 55.803 0.056 0.000 0.923 288 Q CB 0.386 29.172 28.738 0.080 0.000 1.196 288 Q HN -0.121 nan 8.270 nan 0.000 0.416 289 V N 3.659 123.537 119.914 -0.060 0.000 2.607 289 V HA 0.236 4.355 4.120 -0.000 0.000 0.289 289 V C 0.348 176.448 176.094 0.010 0.000 1.053 289 V CA -0.573 61.654 62.300 -0.120 0.000 0.996 289 V CB 1.494 33.185 31.823 -0.219 0.000 0.995 289 V HN 0.897 nan 8.190 nan 0.000 0.476 290 S N 2.936 118.685 115.700 0.081 0.000 2.546 290 S HA 0.058 4.528 4.470 -0.000 0.000 0.290 290 S C 1.082 175.698 174.600 0.026 0.000 1.290 290 S CA -0.229 58.016 58.200 0.075 0.000 1.069 290 S CB 0.311 63.572 63.200 0.101 0.000 0.846 290 S HN 0.723 nan 8.310 nan 0.000 0.495 291 K N 3.492 123.897 120.400 0.007 0.000 2.217 291 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 291 K C 2.011 178.605 176.600 -0.009 0.000 1.051 291 K CA 1.309 57.592 56.287 -0.006 0.000 0.952 291 K CB 0.010 32.501 32.500 -0.014 0.000 0.736 291 K HN 0.700 nan 8.250 nan 0.000 0.453 292 E N 0.433 120.628 120.200 -0.007 0.000 2.110 292 E HA -0.145 4.204 4.350 -0.000 0.000 0.193 292 E C 1.772 178.360 176.600 -0.020 0.000 0.988 292 E CA 0.902 57.292 56.400 -0.017 0.000 0.804 292 E CB -0.051 29.640 29.700 -0.016 0.000 0.745 292 E HN 0.247 nan 8.360 nan 0.000 0.458 293 L N 0.594 121.816 121.223 -0.002 0.000 2.156 293 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 293 L C 2.392 179.259 176.870 -0.005 0.000 1.095 293 L CA 0.624 55.463 54.840 -0.001 0.000 0.770 293 L CB -0.307 41.771 42.059 0.031 0.000 0.914 293 L HN 0.150 nan 8.230 nan 0.000 0.439 294 I N 0.030 120.599 120.570 -0.002 0.000 2.208 294 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 294 I C 2.105 178.209 176.117 -0.021 0.000 1.097 294 I CA 1.250 62.547 61.300 -0.004 0.000 1.363 294 I CB -0.182 37.815 38.000 -0.005 0.000 1.051 294 I HN 0.197 nan 8.210 nan 0.000 0.413 295 E N 0.236 120.416 120.200 -0.033 0.000 2.515 295 E HA -0.016 4.334 4.350 -0.000 0.000 0.201 295 E C 0.193 176.741 176.600 -0.088 0.000 1.071 295 E CA 0.564 56.933 56.400 -0.052 0.000 0.880 295 E CB -0.031 29.639 29.700 -0.051 0.000 0.828 295 E HN 0.395 nan 8.360 nan 0.000 0.540 296 M N 0.411 119.958 119.600 -0.090 0.000 2.149 296 M HA 0.224 4.704 4.480 -0.000 0.000 0.342 296 M C 0.717 176.917 176.300 -0.167 0.000 1.068 296 M CA -0.555 54.659 55.300 -0.144 0.000 0.991 296 M CB 1.590 34.123 32.600 -0.112 0.000 1.596 296 M HN -0.284 nan 8.290 nan 0.000 0.439 297 K N 0.997 121.202 120.400 -0.326 0.000 2.288 297 K HA -0.041 4.279 4.320 -0.000 0.000 0.201 297 K C 0.906 177.406 176.600 -0.166 0.000 1.048 297 K CA 1.333 57.387 56.287 -0.388 0.000 0.956 297 K CB -0.144 31.781 32.500 -0.959 0.000 0.746 297 K HN 0.749 nan 8.250 nan 0.000 0.461 298 H N -0.204 118.744 119.070 -0.204 0.000 2.526 298 H HA 0.148 4.704 4.556 -0.000 0.000 0.274 298 H C -0.330 174.948 175.328 -0.082 0.000 0.999 298 H CA -0.548 55.423 56.048 -0.128 0.000 1.157 298 H CB 0.663 30.345 29.762 -0.133 0.000 1.407 298 H HN -0.209 nan 8.280 nan 0.000 0.568 299 V N 1.635 121.574 119.914 0.042 0.000 2.417 299 V HA 0.149 4.269 4.120 -0.000 0.000 0.291 299 V C 0.299 176.417 176.094 0.040 0.000 1.024 299 V CA -0.742 61.572 62.300 0.024 0.000 0.861 299 V CB 1.816 33.645 31.823 0.010 0.000 0.985 299 V HN 0.147 nan 8.190 nan 0.000 0.436 300 T N 6.850 121.429 114.554 0.042 0.000 2.767 300 T HA 0.715 5.065 4.350 -0.000 0.000 0.288 300 T C -0.407 174.354 174.700 0.102 0.000 0.963 300 T CA -0.190 61.952 62.100 0.069 0.000 1.019 300 T CB 0.557 69.452 68.868 0.046 0.000 0.923 300 T HN 0.382 nan 8.240 nan 0.000 0.468 301 L N 3.540 124.846 121.223 0.138 0.000 2.410 301 L HA 0.697 5.036 4.340 -0.000 0.000 0.270 301 L C 0.316 177.307 176.870 0.201 0.000 0.983 301 L CA -0.880 54.081 54.840 0.203 0.000 0.822 301 L CB 2.283 44.457 42.059 0.192 0.000 1.285 301 L HN 0.727 nan 8.230 nan 0.000 0.409 302 T N -3.205 111.498 114.554 0.249 0.000 2.901 302 T HA 0.387 4.737 4.350 -0.000 0.000 0.293 302 T C 0.214 175.067 174.700 0.254 0.000 1.084 302 T CA -0.642 61.573 62.100 0.193 0.000 1.008 302 T CB 1.731 70.684 68.868 0.141 0.000 1.170 302 T HN 0.547 nan 8.240 nan 0.000 0.509 303 T N -0.093 114.562 114.554 0.169 0.000 3.607 303 T HA 0.168 4.518 4.350 -0.000 0.000 0.225 303 T C 0.503 175.357 174.700 0.256 0.000 0.904 303 T CA -0.288 61.916 62.100 0.174 0.000 0.962 303 T CB -1.091 67.834 68.868 0.096 0.000 1.221 303 T HN 0.963 nan 8.240 nan 0.000 0.641 304 H N 1.393 120.558 119.070 0.159 0.000 2.692 304 H HA -0.158 4.398 4.556 -0.000 0.000 0.316 304 H C 0.525 175.907 175.328 0.089 0.000 1.176 304 H CA 0.657 56.774 56.048 0.115 0.000 1.142 304 H CB -1.712 28.125 29.762 0.125 0.000 1.475 304 H HN 0.917 nan 8.280 nan 0.000 0.423 305 I N -3.054 117.651 120.570 0.225 0.000 3.810 305 I HA 0.255 4.424 4.170 -0.000 0.000 0.322 305 I C 2.159 178.341 176.117 0.108 0.000 1.288 305 I CA 0.357 61.735 61.300 0.131 0.000 1.143 305 I CB 0.004 38.031 38.000 0.045 0.000 1.012 305 I HN 0.244 nan 8.210 nan 0.000 0.423 306 G N 2.288 111.192 108.800 0.172 0.000 2.599 306 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 306 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 306 G C 1.447 176.382 174.900 0.059 0.000 1.193 306 G CA 1.059 46.221 45.100 0.105 0.000 0.778 306 G HN 0.558 nan 8.290 nan 0.000 0.589 307 G N -0.886 107.973 108.800 0.099 0.000 3.042 307 G HA2 0.308 4.268 3.960 -0.000 0.000 0.212 307 G HA3 0.308 4.268 3.960 -0.000 0.000 0.212 307 G C 0.226 175.091 174.900 -0.058 0.000 1.166 307 G CA -0.039 45.078 45.100 0.029 0.000 0.767 307 G HN 0.312 nan 8.290 nan 0.000 0.546 308 V N 1.759 121.669 119.914 -0.005 0.000 2.341 308 V HA 0.550 4.670 4.120 -0.000 0.000 0.248 308 V C 0.377 176.313 176.094 -0.263 0.000 1.107 308 V CA 0.321 62.616 62.300 -0.008 0.000 1.069 308 V CB -0.490 31.406 31.823 0.122 0.000 1.177 308 V HN 0.460 nan 8.190 nan 0.000 0.492 309 A N 4.296 126.687 122.820 -0.715 0.000 2.566 309 A HA 0.672 4.992 4.320 -0.000 0.000 0.297 309 A C 0.336 177.298 177.584 -1.037 0.000 1.059 309 A CA -0.617 51.039 52.037 -0.635 0.000 0.691 309 A CB 0.990 19.734 19.000 -0.426 0.000 1.282 309 A HN 0.475 nan 8.150 nan 0.000 0.401 310 I N 0.613 120.798 120.570 -0.642 0.000 2.264 310 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 310 I C 2.125 177.918 176.117 -0.540 0.000 1.111 310 I CA 1.674 62.654 61.300 -0.534 0.000 1.382 310 I CB -0.004 37.887 38.000 -0.181 0.000 1.060 310 I HN 0.879 nan 8.210 nan 0.000 0.418 311 E N 0.148 120.052 120.200 -0.492 0.000 2.153 311 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 311 E C 2.142 178.502 176.600 -0.401 0.000 0.988 311 E CA 1.544 57.694 56.400 -0.416 0.000 0.811 311 E CB -0.392 29.115 29.700 -0.322 0.000 0.746 311 E HN 0.414 nan 8.360 nan 0.000 0.466 312 T N 0.615 114.806 114.554 -0.607 0.000 2.708 312 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 312 T C 1.280 175.542 174.700 -0.729 0.000 1.037 312 T CA 1.175 62.845 62.100 -0.717 0.000 1.146 312 T CB -0.342 68.021 68.868 -0.842 0.000 0.865 312 T HN 0.086 nan 8.240 nan 0.000 0.435 313 F N 1.337 120.961 119.950 -0.543 0.000 2.134 313 F HA -0.055 4.471 4.527 -0.000 0.000 0.299 313 F C 2.451 178.124 175.800 -0.212 0.000 1.097 313 F CA 0.358 58.134 58.000 -0.373 0.000 1.264 313 F CB -1.500 37.265 39.000 -0.391 0.000 1.001 313 F HN 0.384 nan 8.300 nan 0.000 0.479 314 H N -0.513 118.439 119.070 -0.197 0.000 2.319 314 H HA -0.214 4.341 4.556 -0.000 0.000 0.297 314 H C 2.079 177.393 175.328 -0.023 0.000 1.097 314 H CA 1.890 57.885 56.048 -0.090 0.000 1.285 314 H CB -0.083 29.613 29.762 -0.110 0.000 1.368 314 H HN 0.214 nan 8.280 nan 0.000 0.495 315 E N 0.380 120.610 120.200 0.049 0.000 2.208 315 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 315 E C 1.870 178.579 176.600 0.181 0.000 0.988 315 E CA 0.389 56.825 56.400 0.059 0.000 0.828 315 E CB -0.118 29.579 29.700 -0.004 0.000 0.763 315 E HN 0.208 nan 8.360 nan 0.000 0.478 316 F N 1.298 121.291 119.950 0.071 0.000 2.134 316 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 316 F C 2.078 177.883 175.800 0.007 0.000 1.097 316 F CA 1.259 59.290 58.000 0.052 0.000 1.264 316 F CB -0.710 38.342 39.000 0.087 0.000 1.001 316 F HN 0.168 nan 8.300 nan 0.000 0.479 317 E N -0.456 119.871 120.200 0.211 0.000 2.072 317 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 317 E C 2.386 179.018 176.600 0.053 0.000 0.982 317 E CA 0.610 57.048 56.400 0.064 0.000 0.803 317 E CB -0.134 29.574 29.700 0.015 0.000 0.755 317 E HN 0.263 nan 8.360 nan 0.000 0.453 318 R N 0.912 121.462 120.500 0.083 0.000 2.070 318 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 318 R C 2.432 178.784 176.300 0.086 0.000 1.138 318 R CA 1.092 57.244 56.100 0.086 0.000 0.936 318 R CB -0.258 30.096 30.300 0.089 0.000 0.839 318 R HN 0.129 nan 8.270 nan 0.000 0.429 319 L N 0.334 121.614 121.223 0.095 0.000 2.042 319 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 319 L C 2.771 179.665 176.870 0.040 0.000 1.076 319 L CA 2.032 56.917 54.840 0.074 0.000 0.749 319 L CB -0.817 41.295 42.059 0.088 0.000 0.893 319 L HN 0.498 nan 8.230 nan 0.000 0.432 320 T N -2.985 111.581 114.554 0.020 0.000 2.777 320 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 320 T C 1.812 176.506 174.700 -0.010 0.000 1.040 320 T CA 1.134 63.217 62.100 -0.028 0.000 1.141 320 T CB -0.238 68.588 68.868 -0.070 0.000 0.868 320 T HN 0.168 nan 8.240 nan 0.000 0.444 321 M N 1.051 120.640 119.600 -0.019 0.000 2.123 321 M HA -0.006 4.474 4.480 -0.000 0.000 0.263 321 M C 2.738 179.194 176.300 0.259 0.000 1.069 321 M CA 1.745 57.067 55.300 0.036 0.000 1.133 321 M CB -0.667 31.935 32.600 0.002 0.000 1.356 321 M HN 0.291 nan 8.290 nan 0.000 0.415 322 T N 0.571 115.235 114.554 0.183 0.000 2.737 322 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 322 T C 1.596 176.407 174.700 0.184 0.000 1.040 322 T CA 1.351 63.562 62.100 0.185 0.000 1.142 322 T CB -0.489 68.457 68.868 0.130 0.000 0.861 322 T HN 0.319 nan 8.240 nan 0.000 0.456 323 N N 0.875 119.658 118.700 0.139 0.000 2.142 323 N HA 0.054 4.794 4.740 -0.000 0.000 0.186 323 N C 1.831 177.444 175.510 0.171 0.000 1.023 323 N CA 0.950 54.064 53.050 0.107 0.000 0.852 323 N CB -0.265 38.226 38.487 0.006 0.000 0.998 323 N HN 0.414 nan 8.380 nan 0.000 0.424 324 I N 0.498 121.199 120.570 0.219 0.000 2.333 324 I HA -0.167 4.003 4.170 -0.000 0.000 0.246 324 I C 2.079 178.424 176.117 0.379 0.000 1.106 324 I CA 0.683 62.132 61.300 0.248 0.000 1.411 324 I CB -0.204 37.894 38.000 0.164 0.000 1.082 324 I HN 0.007 nan 8.210 nan 0.000 0.420 325 D N 1.512 122.191 120.400 0.466 0.000 2.106 325 D HA -0.219 4.421 4.640 -0.000 0.000 0.191 325 D C 2.324 178.797 176.300 0.288 0.000 0.997 325 D CA 1.710 55.969 54.000 0.431 0.000 0.834 325 D CB 0.032 41.051 40.800 0.365 0.000 0.956 325 D HN 0.248 nan 8.370 nan 0.000 0.448 326 R N -1.044 119.606 120.500 0.250 0.000 2.092 326 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 326 R C 2.351 178.790 176.300 0.232 0.000 1.119 326 R CA 0.896 57.117 56.100 0.202 0.000 0.970 326 R CB -0.403 30.006 30.300 0.180 0.000 0.864 326 R HN 0.227 nan 8.270 nan 0.000 0.440 327 F N 0.274 120.297 119.950 0.122 0.000 2.569 327 F HA 0.130 4.657 4.527 -0.000 0.000 0.295 327 F C 1.561 177.433 175.800 0.120 0.000 1.115 327 F CA 0.778 58.843 58.000 0.108 0.000 1.450 327 F CB 0.402 39.464 39.000 0.103 0.000 1.107 327 F HN -0.120 nan 8.300 nan 0.000 0.563 328 L N -1.157 120.239 121.223 0.288 0.000 2.388 328 L HA 0.058 4.398 4.340 -0.000 0.000 0.209 328 L C 1.757 178.705 176.870 0.130 0.000 1.061 328 L CA 0.558 55.528 54.840 0.217 0.000 0.834 328 L CB -0.125 42.148 42.059 0.358 0.000 1.029 328 L HN 0.112 nan 8.230 nan 0.000 0.473 329 L N -1.216 120.088 121.223 0.135 0.000 2.388 329 L HA 0.061 4.401 4.340 -0.000 0.000 0.209 329 L C 1.877 178.756 176.870 0.015 0.000 1.061 329 L CA 0.413 55.271 54.840 0.030 0.000 0.834 329 L CB 0.104 42.132 42.059 -0.052 0.000 1.029 329 L HN 0.192 nan 8.230 nan 0.000 0.473 330 Q N 0.039 119.866 119.800 0.045 0.000 2.360 330 Q HA 0.147 4.487 4.340 -0.000 0.000 0.202 330 Q C 1.340 177.349 176.000 0.015 0.000 0.915 330 Q CA 0.504 56.326 55.803 0.031 0.000 0.943 330 Q CB 0.659 29.433 28.738 0.058 0.000 1.064 330 Q HN 0.536 nan 8.270 nan 0.000 0.511 331 G N 1.829 110.624 108.800 -0.009 0.000 2.186 331 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.266 331 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.266 331 G C 0.094 174.984 174.900 -0.017 0.000 0.982 331 G CA 0.497 45.575 45.100 -0.037 0.000 0.670 331 G HN 0.195 nan 8.290 nan 0.000 0.533 332 K N 1.160 121.577 120.400 0.029 0.000 2.118 332 K HA 0.419 4.739 4.320 -0.000 0.000 0.267 332 K C -2.119 174.555 176.600 0.122 0.000 0.991 332 K CA -1.664 54.662 56.287 0.064 0.000 0.916 332 K CB 1.801 34.347 32.500 0.076 0.000 1.041 332 K HN 0.100 nan 8.250 nan 0.000 0.455 333 P HA 0.131 nan 4.420 nan 0.000 0.276 333 P C -0.154 177.275 177.300 0.215 0.000 1.261 333 P CA -0.415 62.825 63.100 0.234 0.000 0.800 333 P CB 0.558 32.352 31.700 0.156 0.000 1.066 334 L N 0.744 122.094 121.223 0.211 0.000 2.483 334 L HA 0.032 4.371 4.340 -0.000 0.000 0.275 334 L C 2.124 179.022 176.870 0.046 0.000 1.220 334 L CA -0.106 54.783 54.840 0.082 0.000 0.833 334 L CB -0.289 41.739 42.059 -0.050 0.000 1.102 334 L HN 0.362 nan 8.230 nan 0.000 0.490 335 L N 1.041 122.280 121.223 0.027 0.000 2.162 335 L HA -0.017 4.323 4.340 -0.000 0.000 0.205 335 L C 1.081 177.950 176.870 -0.002 0.000 1.086 335 L CA 0.937 55.791 54.840 0.024 0.000 0.778 335 L CB -0.070 42.009 42.059 0.032 0.000 0.928 335 L HN 0.830 nan 8.230 nan 0.000 0.446 336 T N -2.383 112.149 114.554 -0.037 0.000 3.585 336 T HA 0.363 4.713 4.350 -0.000 0.000 0.252 336 T C -2.593 172.034 174.700 -0.121 0.000 1.382 336 T CA -1.604 60.460 62.100 -0.059 0.000 1.584 336 T CB 0.411 69.244 68.868 -0.059 0.000 0.892 336 T HN -0.129 nan 8.240 nan 0.000 0.671 337 P HA 0.607 nan 4.420 nan 0.000 0.274 337 P C -0.802 176.434 177.300 -0.106 0.000 1.246 337 P CA -0.372 62.644 63.100 -0.141 0.000 0.795 337 P CB 1.035 32.678 31.700 -0.094 0.000 1.006 338 A N 0.389 123.150 122.820 -0.098 0.000 2.488 338 A HA 0.708 5.027 4.320 -0.000 0.000 0.295 338 A C 0.087 177.657 177.584 -0.023 0.000 1.045 338 A CA 0.016 52.040 52.037 -0.021 0.000 0.703 338 A CB 0.982 19.984 19.000 0.004 0.000 1.271 338 A HN 0.914 nan 8.150 nan 0.000 0.400 339 G N 1.285 110.065 108.800 -0.034 0.000 2.584 339 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.229 339 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.229 339 G C 0.148 174.982 174.900 -0.109 0.000 1.320 339 G CA 0.111 45.174 45.100 -0.062 0.000 0.891 339 G HN 1.111 nan 8.290 nan 0.000 0.573 340 K N -0.456 119.846 120.400 -0.164 0.000 2.382 340 K HA 0.433 4.753 4.320 -0.000 0.000 0.275 340 K C 0.050 176.340 176.600 -0.517 0.000 1.009 340 K CA -0.274 55.811 56.287 -0.336 0.000 0.970 340 K CB 0.581 32.842 32.500 -0.399 0.000 0.934 340 K HN 0.454 nan 8.250 nan 0.000 0.479 341 V N 6.477 126.110 119.914 -0.470 0.000 2.318 341 V HA 0.234 4.354 4.120 -0.000 0.000 0.271 341 V C -0.313 175.556 176.094 -0.374 0.000 1.030 341 V CA -0.464 61.641 62.300 -0.325 0.000 0.844 341 V CB -0.038 31.713 31.823 -0.120 0.000 1.015 341 V HN 0.584 nan 8.190 nan 0.000 0.460 342 F N 2.465 122.518 119.950 0.171 0.000 2.348 342 F HA 0.692 5.219 4.527 -0.000 0.000 0.308 342 F C 0.953 176.926 175.800 0.288 0.000 1.175 342 F CA -0.601 57.535 58.000 0.227 0.000 1.080 342 F CB 0.581 39.734 39.000 0.255 0.000 1.341 342 F HN 0.466 nan 8.300 nan 0.000 0.518 343 A N 1.555 124.606 122.820 0.385 0.000 2.331 343 A HA 0.502 4.822 4.320 -0.000 0.000 0.283 343 A C -2.367 175.101 177.584 -0.194 0.000 1.142 343 A CA -1.561 50.549 52.037 0.122 0.000 0.812 343 A CB -0.512 18.527 19.000 0.065 0.000 1.074 343 A HN 0.397 nan 8.150 nan 0.000 0.497 344 P HA 0.154 nan 4.420 nan 0.000 0.269 344 P C 0.025 177.001 177.300 -0.539 0.000 1.209 344 P CA 0.105 62.666 63.100 -0.898 0.000 0.776 344 P CB 1.152 32.626 31.700 -0.376 0.000 0.876 345 S N 0.000 115.370 115.700 -0.550 0.000 2.498 345 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 345 S CA 0.000 58.052 58.200 -0.246 0.000 1.107 345 S CB 0.000 63.097 63.200 -0.171 0.000 0.593 345 S HN 0.000 nan 8.310 nan 0.000 0.517