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 2ixo_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLDRVDWPHA TFSTPVKRIF DTQTTLDFQS SLAIHRIKYH LHKYTTLISH DATA SEQUENCE CSDPDPHATA SSIAMVNGLM GVLDKLAHLI DETPPLPGPR RYGNLACREW DATA SEQUENCE HHKLDERLPQ WLQEMLPSEY HEVVPELQYY LGNSFGSSTR LDYGTGHELS DATA SEQUENCE FMATVAALDM LGMFPHHRGA DVFLLFNKYY TIMRRLILTY TLEPAGSXXX DATA SEQUENCE XGLDDHFHLV YILGSSQWQL LDAQAPLQPR EILDKSLVRE YKDTNFYCQG DATA SEQUENCE INFINEVKMG PFEEHSPILY DIAVTVPRWS KVCKGLLKMY SVEVEKKFPV DATA SEQUENCE VQHFWFGTGF FPWVNI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.548 174.600 -0.086 0.000 1.055 2 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 3 L N 2.829 123.924 121.223 -0.213 0.000 2.162 3 L HA 0.143 4.482 4.340 -0.002 0.000 0.205 3 L C 1.948 178.552 176.870 -0.442 0.000 1.086 3 L CA 0.938 55.557 54.840 -0.368 0.000 0.778 3 L CB -0.237 41.446 42.059 -0.626 0.000 0.928 3 L HN 0.750 nan 8.230 nan 0.000 0.446 4 D N -0.613 119.530 120.400 -0.428 0.000 2.340 4 D HA -0.002 4.637 4.640 -0.002 0.000 0.217 4 D C 0.633 176.983 176.300 0.083 0.000 1.081 4 D CA -0.006 53.912 54.000 -0.136 0.000 0.842 4 D CB 0.536 41.300 40.800 -0.059 0.000 0.934 4 D HN 0.149 nan 8.370 nan 0.000 0.511 5 R N 0.383 120.915 120.500 0.054 0.000 2.522 5 R HA 0.346 4.685 4.340 -0.002 0.000 0.283 5 R C -1.336 175.036 176.300 0.119 0.000 1.074 5 R CA -0.648 55.513 56.100 0.101 0.000 0.925 5 R CB 2.709 33.062 30.300 0.087 0.000 1.205 5 R HN -0.129 nan 8.270 nan 0.000 0.436 6 V N 2.237 122.261 119.914 0.184 0.000 2.686 6 V HA -0.021 4.098 4.120 -0.002 0.000 0.295 6 V C 0.518 176.753 176.094 0.234 0.000 1.055 6 V CA 0.163 62.585 62.300 0.205 0.000 1.050 6 V CB 1.280 33.300 31.823 0.329 0.000 0.984 6 V HN 0.668 nan 8.190 nan 0.000 0.482 7 D N 3.815 124.330 120.400 0.191 0.000 2.845 7 D HA 0.057 4.696 4.640 -0.002 0.000 0.235 7 D C -0.191 176.292 176.300 0.305 0.000 1.158 7 D CA -0.332 53.802 54.000 0.223 0.000 0.990 7 D CB -0.154 40.732 40.800 0.143 0.000 1.094 7 D HN 0.508 nan 8.370 nan 0.000 0.486 8 W N 2.778 124.185 121.300 0.178 0.000 2.218 8 W HA 0.321 4.979 4.660 -0.002 0.000 0.326 8 W C -1.541 175.006 176.519 0.047 0.000 1.276 8 W CA -1.753 55.682 57.345 0.151 0.000 1.210 8 W CB 1.050 30.645 29.460 0.225 0.000 1.143 8 W HN 0.196 nan 8.180 nan 0.000 0.563 9 P HA -0.025 nan 4.420 nan 0.000 0.257 9 P C 0.706 177.529 177.300 -0.794 0.000 1.281 9 P CA 1.027 63.258 63.100 -1.448 0.000 0.826 9 P CB 0.137 30.850 31.700 -1.645 0.000 1.237 10 H N 0.175 119.125 119.070 -0.200 0.000 2.415 10 H HA 0.220 4.774 4.556 -0.002 0.000 0.297 10 H C 1.111 176.405 175.328 -0.058 0.000 1.048 10 H CA 0.347 56.328 56.048 -0.112 0.000 1.365 10 H CB -0.319 29.397 29.762 -0.076 0.000 1.421 10 H HN 0.122 nan 8.280 nan 0.000 0.533 11 A N 1.689 124.562 122.820 0.089 0.000 2.483 11 A HA 0.221 4.539 4.320 -0.002 0.000 0.238 11 A C 0.261 177.797 177.584 -0.080 0.000 1.070 11 A CA 0.095 52.097 52.037 -0.058 0.000 0.770 11 A CB 0.064 18.940 19.000 -0.206 0.000 1.008 11 A HN 0.207 nan 8.150 nan 0.000 0.497 12 T N 1.878 116.308 114.554 -0.205 0.000 2.829 12 T HA 0.561 4.909 4.350 -0.002 0.000 0.282 12 T C -0.893 173.634 174.700 -0.289 0.000 0.990 12 T CA 0.214 62.258 62.100 -0.092 0.000 1.028 12 T CB 0.273 69.113 68.868 -0.046 0.000 0.951 12 T HN 0.322 nan 8.240 nan 0.000 0.460 13 F N 2.478 122.418 119.950 -0.016 0.000 2.427 13 F HA 0.536 5.061 4.527 -0.002 0.000 0.348 13 F C 0.720 176.530 175.800 0.018 0.000 1.125 13 F CA -0.700 57.284 58.000 -0.026 0.000 0.989 13 F CB 1.474 40.449 39.000 -0.040 0.000 1.165 13 F HN 0.570 nan 8.300 nan 0.000 0.442 14 S N -0.039 115.749 115.700 0.147 0.000 2.599 14 S HA 0.564 5.033 4.470 -0.002 0.000 0.287 14 S C -0.635 174.025 174.600 0.101 0.000 1.105 14 S CA -1.121 57.144 58.200 0.108 0.000 0.899 14 S CB 1.339 64.574 63.200 0.059 0.000 1.100 14 S HN 0.386 nan 8.310 nan 0.000 0.482 15 T N 3.937 118.538 114.554 0.078 0.000 2.891 15 T HA 0.176 4.525 4.350 -0.002 0.000 0.296 15 T C -2.320 172.377 174.700 -0.005 0.000 1.025 15 T CA 0.055 62.186 62.100 0.052 0.000 1.149 15 T CB -0.631 68.274 68.868 0.062 0.000 1.007 15 T HN 0.429 nan 8.240 nan 0.000 0.528 16 P HA 0.260 nan 4.420 nan 0.000 0.267 16 P C -0.749 176.474 177.300 -0.129 0.000 1.201 16 P CA -0.271 62.685 63.100 -0.241 0.000 0.775 16 P CB 0.508 31.720 31.700 -0.814 0.000 0.854 17 V N 1.890 121.698 119.914 -0.176 0.000 2.932 17 V HA 0.268 4.387 4.120 -0.002 0.000 0.307 17 V C -0.171 175.496 176.094 -0.712 0.000 1.147 17 V CA -0.972 61.083 62.300 -0.409 0.000 0.951 17 V CB 2.304 33.991 31.823 -0.225 0.000 1.031 17 V HN 0.450 nan 8.190 nan 0.000 0.426 18 K N 3.654 123.216 120.400 -1.396 0.000 2.382 18 K HA 0.316 4.635 4.320 -0.002 0.000 0.275 18 K C 0.358 176.462 176.600 -0.827 0.000 1.009 18 K CA 0.448 55.841 56.287 -1.489 0.000 0.970 18 K CB 0.738 32.252 32.500 -1.645 0.000 0.934 18 K HN 0.546 nan 8.250 nan 0.000 0.479 19 R N 2.708 122.775 120.500 -0.721 0.000 2.568 19 R HA 0.414 4.752 4.340 -0.002 0.000 0.254 19 R C -0.541 175.199 176.300 -0.933 0.000 0.925 19 R CA -0.028 55.482 56.100 -0.984 0.000 1.025 19 R CB 0.526 29.778 30.300 -1.746 0.000 1.428 19 R HN 0.638 nan 8.270 nan 0.000 0.573 20 I N 1.025 121.204 120.570 -0.652 0.000 2.354 20 I HA 0.247 4.416 4.170 -0.002 0.000 0.286 20 I C -0.230 175.736 176.117 -0.252 0.000 1.007 20 I CA -0.176 60.973 61.300 -0.252 0.000 1.167 20 I CB 1.240 39.256 38.000 0.027 0.000 1.320 20 I HN 0.067 nan 8.210 nan 0.000 0.458 21 F N 2.742 122.776 119.950 0.140 0.000 2.549 21 F HA 0.133 4.659 4.527 -0.002 0.000 0.275 21 F C 1.361 177.246 175.800 0.142 0.000 0.990 21 F CA 0.130 58.218 58.000 0.145 0.000 1.274 21 F CB 0.508 39.503 39.000 -0.008 0.000 1.064 21 F HN 0.383 nan 8.300 nan 0.000 0.715 22 D N -1.975 118.502 120.400 0.128 0.000 3.208 22 D HA 0.269 4.907 4.640 -0.002 0.000 0.193 22 D C 0.961 177.013 176.300 -0.413 0.000 1.283 22 D CA 0.884 54.675 54.000 -0.348 0.000 1.473 22 D CB 0.597 41.300 40.800 -0.162 0.000 1.040 22 D HN -0.138 nan 8.370 nan 0.000 0.173 23 T N -1.141 113.332 114.554 -0.134 0.000 3.172 23 T HA -0.005 4.344 4.350 -0.002 0.000 0.261 23 T C 0.869 175.597 174.700 0.048 0.000 0.854 23 T CA -0.026 62.045 62.100 -0.048 0.000 0.848 23 T CB 0.462 69.259 68.868 -0.118 0.000 1.267 23 T HN -0.012 nan 8.240 nan 0.000 0.581 24 Q N 2.068 121.897 119.800 0.047 0.000 2.364 24 Q HA -0.038 4.300 4.340 -0.002 0.000 0.207 24 Q C 1.872 177.965 176.000 0.155 0.000 0.970 24 Q CA 2.121 57.973 55.803 0.083 0.000 0.888 24 Q CB -0.390 28.385 28.738 0.062 0.000 0.951 24 Q HN 0.630 nan 8.270 nan 0.000 0.469 25 T N -3.755 110.915 114.554 0.194 0.000 2.866 25 T HA 0.008 4.356 4.350 -0.002 0.000 0.250 25 T C 1.854 176.805 174.700 0.418 0.000 1.033 25 T CA 1.005 63.295 62.100 0.317 0.000 1.145 25 T CB -0.927 68.106 68.868 0.274 0.000 0.866 25 T HN 0.135 nan 8.240 nan 0.000 0.434 26 T N 2.808 117.584 114.554 0.369 0.000 2.684 26 T HA -0.144 4.204 4.350 -0.002 0.000 0.267 26 T C 1.770 176.681 174.700 0.351 0.000 1.032 26 T CA 1.757 64.109 62.100 0.420 0.000 1.155 26 T CB -0.613 68.474 68.868 0.364 0.000 0.857 26 T HN 0.233 nan 8.240 nan 0.000 0.457 27 L N 0.852 122.211 121.223 0.228 0.000 2.156 27 L HA 0.082 4.421 4.340 -0.002 0.000 0.208 27 L C 1.797 178.729 176.870 0.103 0.000 1.095 27 L CA 1.733 56.652 54.840 0.132 0.000 0.770 27 L CB -0.607 41.505 42.059 0.088 0.000 0.914 27 L HN 0.042 nan 8.230 nan 0.000 0.439 28 D N -1.034 119.460 120.400 0.157 0.000 2.117 28 D HA -0.239 4.399 4.640 -0.002 0.000 0.197 28 D C 1.908 178.152 176.300 -0.093 0.000 0.987 28 D CA 1.306 55.324 54.000 0.029 0.000 0.829 28 D CB -0.217 40.632 40.800 0.081 0.000 0.961 28 D HN 0.385 nan 8.370 nan 0.000 0.460 29 F N 1.752 121.666 119.950 -0.060 0.000 2.141 29 F HA -0.253 4.273 4.527 -0.001 0.000 0.300 29 F C 1.843 177.573 175.800 -0.118 0.000 1.079 29 F CA 1.338 59.297 58.000 -0.068 0.000 1.264 29 F CB -0.538 38.645 39.000 0.304 0.000 1.011 29 F HN -0.005 nan 8.300 nan 0.000 0.487 30 Q N -0.030 119.601 119.800 -0.281 0.000 2.364 30 Q HA -0.100 4.239 4.340 -0.002 0.000 0.209 30 Q C 1.798 177.628 176.000 -0.283 0.000 0.977 30 Q CA 1.424 57.004 55.803 -0.372 0.000 0.885 30 Q CB -0.929 27.697 28.738 -0.187 0.000 0.941 30 Q HN 0.631 nan 8.270 nan 0.000 0.464 31 S N -0.980 114.601 115.700 -0.199 0.000 2.730 31 S HA 0.149 4.618 4.470 -0.002 0.000 0.244 31 S C 0.604 175.138 174.600 -0.109 0.000 1.022 31 S CA -0.342 57.818 58.200 -0.067 0.000 1.014 31 S CB 0.261 63.447 63.200 -0.024 0.000 0.963 31 S HN 0.239 nan 8.310 nan 0.000 0.540 32 S N 1.954 117.519 115.700 -0.225 0.000 2.585 32 S HA 0.342 4.811 4.470 -0.002 0.000 0.273 32 S C 1.133 175.731 174.600 -0.003 0.000 1.339 32 S CA -0.844 57.243 58.200 -0.188 0.000 1.028 32 S CB 0.496 63.595 63.200 -0.167 0.000 0.906 32 S HN 0.200 nan 8.310 nan 0.000 0.528 33 L N 2.053 123.319 121.223 0.071 0.000 2.043 33 L HA -0.145 4.194 4.340 -0.002 0.000 0.212 33 L C 2.720 179.748 176.870 0.264 0.000 1.075 33 L CA 2.575 57.516 54.840 0.167 0.000 0.752 33 L CB -2.099 40.039 42.059 0.131 0.000 0.891 33 L HN 1.026 nan 8.230 nan 0.000 0.432 34 A N 0.262 123.309 122.820 0.379 0.000 1.881 34 A HA -0.319 3.999 4.320 -0.002 0.000 0.219 34 A C 2.312 180.217 177.584 0.536 0.000 1.215 34 A CA 2.476 54.909 52.037 0.660 0.000 0.648 34 A CB -0.987 18.594 19.000 0.969 0.000 0.832 34 A HN 0.522 nan 8.150 nan 0.000 0.455 35 I N -1.698 119.061 120.570 0.315 0.000 2.546 35 I HA -0.165 4.004 4.170 -0.002 0.000 0.255 35 I C 1.981 178.060 176.117 -0.063 0.000 1.163 35 I CA 1.034 62.339 61.300 0.007 0.000 1.457 35 I CB -0.215 37.442 38.000 -0.572 0.000 1.092 35 I HN 0.425 nan 8.210 nan 0.000 0.434 36 H N 0.353 119.517 119.070 0.157 0.000 2.512 36 H HA 0.048 4.602 4.556 -0.003 0.000 0.279 36 H C 2.100 177.553 175.328 0.207 0.000 0.999 36 H CA 0.649 56.777 56.048 0.134 0.000 1.283 36 H CB 0.004 29.806 29.762 0.067 0.000 1.421 36 H HN 0.339 nan 8.280 nan 0.000 0.554 37 R N 0.013 120.735 120.500 0.369 0.000 2.119 37 R HA 0.042 4.381 4.340 -0.002 0.000 0.222 37 R C 2.231 178.887 176.300 0.593 0.000 1.088 37 R CA 0.563 56.938 56.100 0.459 0.000 0.984 37 R CB 0.133 30.691 30.300 0.430 0.000 0.884 37 R HN 0.205 nan 8.270 nan 0.000 0.447 38 I N 0.663 121.502 120.570 0.450 0.000 2.233 38 I HA -0.233 3.936 4.170 -0.002 0.000 0.243 38 I C 2.065 178.321 176.117 0.231 0.000 1.093 38 I CA 1.332 62.811 61.300 0.300 0.000 1.380 38 I CB -0.113 37.949 38.000 0.104 0.000 1.067 38 I HN 0.038 nan 8.210 nan 0.000 0.413 39 K N -0.053 120.481 120.400 0.222 0.000 2.097 39 K HA -0.208 4.111 4.320 -0.002 0.000 0.205 39 K C 2.217 178.986 176.600 0.282 0.000 1.050 39 K CA 1.447 57.869 56.287 0.226 0.000 0.938 39 K CB -0.318 32.334 32.500 0.254 0.000 0.718 39 K HN 0.230 nan 8.250 nan 0.000 0.442 40 Y N 1.351 121.720 120.300 0.114 0.000 2.128 40 Y HA -0.306 4.243 4.550 -0.002 0.000 0.284 40 Y C 1.970 177.739 175.900 -0.219 0.000 1.154 40 Y CA 1.959 60.028 58.100 -0.051 0.000 1.149 40 Y CB -0.238 38.137 38.460 -0.142 0.000 0.976 40 Y HN 0.175 nan 8.280 nan 0.000 0.505 41 H N -1.249 117.792 119.070 -0.048 0.000 2.372 41 H HA -0.083 4.472 4.556 -0.002 0.000 0.301 41 H C 1.967 176.983 175.328 -0.520 0.000 1.065 41 H CA 1.234 57.012 56.048 -0.450 0.000 1.364 41 H CB -0.518 29.075 29.762 -0.282 0.000 1.406 41 H HN 0.362 nan 8.280 nan 0.000 0.521 42 L N 0.685 121.832 121.223 -0.127 0.000 2.010 42 L HA -0.292 4.047 4.340 -0.002 0.000 0.219 42 L C 1.870 178.566 176.870 -0.289 0.000 1.077 42 L CA 2.022 56.738 54.840 -0.207 0.000 0.773 42 L CB -0.823 41.073 42.059 -0.271 0.000 0.892 42 L HN 0.433 nan 8.230 nan 0.000 0.436 43 H N -0.590 118.353 119.070 -0.212 0.000 2.428 43 H HA -0.096 4.458 4.556 -0.003 0.000 0.296 43 H C 2.181 177.351 175.328 -0.262 0.000 1.062 43 H CA 1.432 57.359 56.048 -0.202 0.000 1.350 43 H CB 0.122 29.779 29.762 -0.175 0.000 1.403 43 H HN 0.468 nan 8.280 nan 0.000 0.533 44 K N 0.615 120.819 120.400 -0.326 0.000 2.103 44 K HA -0.108 4.211 4.320 -0.002 0.000 0.204 44 K C 1.578 178.123 176.600 -0.092 0.000 1.052 44 K CA 0.921 57.008 56.287 -0.333 0.000 0.945 44 K CB 0.031 32.176 32.500 -0.591 0.000 0.722 44 K HN 0.340 nan 8.250 nan 0.000 0.443 45 Y N 0.139 120.396 120.300 -0.072 0.000 2.365 45 Y HA -0.100 4.449 4.550 -0.002 0.000 0.293 45 Y C 2.458 178.268 175.900 -0.150 0.000 1.119 45 Y CA 0.690 58.743 58.100 -0.078 0.000 1.203 45 Y CB 0.214 38.646 38.460 -0.047 0.000 1.026 45 Y HN 0.113 nan 8.280 nan 0.000 0.549 46 T N -0.851 113.697 114.554 -0.010 0.000 2.737 46 T HA -0.152 4.197 4.350 -0.002 0.000 0.265 46 T C 1.841 176.489 174.700 -0.087 0.000 1.038 46 T CA 1.871 63.930 62.100 -0.068 0.000 1.144 46 T CB -0.544 68.267 68.868 -0.094 0.000 0.866 46 T HN 0.309 nan 8.240 nan 0.000 0.434 47 T N 2.674 117.173 114.554 -0.092 0.000 2.720 47 T HA -0.003 4.346 4.350 -0.002 0.000 0.268 47 T C 1.985 176.456 174.700 -0.383 0.000 1.037 47 T CA 0.959 62.964 62.100 -0.158 0.000 1.144 47 T CB -0.507 68.305 68.868 -0.093 0.000 0.864 47 T HN 0.233 nan 8.240 nan 0.000 0.444 48 L N 0.247 121.303 121.223 -0.278 0.000 2.056 48 L HA -0.027 4.311 4.340 -0.002 0.000 0.207 48 L C 2.505 179.181 176.870 -0.322 0.000 1.078 48 L CA 0.707 55.337 54.840 -0.352 0.000 0.749 48 L CB -0.457 41.543 42.059 -0.099 0.000 0.901 48 L HN 0.216 nan 8.230 nan 0.000 0.433 49 I N 0.243 120.706 120.570 -0.178 0.000 2.454 49 I HA -0.224 3.945 4.170 -0.002 0.000 0.254 49 I C 2.632 178.681 176.117 -0.115 0.000 1.156 49 I CA 1.698 62.940 61.300 -0.097 0.000 1.433 49 I CB -0.566 37.412 38.000 -0.036 0.000 1.082 49 I HN 0.344 nan 8.210 nan 0.000 0.432 50 S N -0.632 114.964 115.700 -0.173 0.000 2.515 50 S HA -0.140 4.329 4.470 -0.002 0.000 0.231 50 S C 1.641 176.277 174.600 0.059 0.000 0.987 50 S CA 0.547 58.703 58.200 -0.072 0.000 0.936 50 S CB -0.548 62.626 63.200 -0.044 0.000 0.766 50 S HN 0.465 nan 8.310 nan 0.000 0.528 51 H N -0.145 118.919 119.070 -0.011 0.000 2.535 51 H HA 0.304 4.859 4.556 -0.003 0.000 0.273 51 H C 0.470 175.776 175.328 -0.038 0.000 0.983 51 H CA -0.851 55.189 56.048 -0.014 0.000 1.238 51 H CB -0.611 29.147 29.762 -0.006 0.000 1.412 51 H HN 0.454 nan 8.280 nan 0.000 0.562 52 C N 3.011 122.330 119.300 0.032 0.000 2.503 52 C HA 0.242 4.701 4.460 -0.002 0.000 0.356 52 C C 1.845 176.749 174.990 -0.144 0.000 1.168 52 C CA -0.066 58.911 59.018 -0.069 0.000 1.655 52 C CB -1.992 25.687 27.740 -0.102 0.000 1.660 52 C HN 0.561 nan 8.230 nan 0.000 0.484 53 S N -0.176 115.482 115.700 -0.070 0.000 2.489 53 S HA -0.011 4.458 4.470 -0.002 0.000 0.228 53 S C 0.381 174.936 174.600 -0.074 0.000 0.995 53 S CA 0.945 59.125 58.200 -0.033 0.000 0.934 53 S CB -0.019 63.269 63.200 0.146 0.000 0.771 53 S HN 0.726 nan 8.310 nan 0.000 0.522 54 D N 2.236 122.554 120.400 -0.137 0.000 2.735 54 D HA 0.381 5.020 4.640 -0.002 0.000 0.291 54 D C -2.659 173.487 176.300 -0.256 0.000 1.205 54 D CA -1.534 52.379 54.000 -0.144 0.000 0.777 54 D CB 1.079 41.852 40.800 -0.045 0.000 1.234 54 D HN 0.233 nan 8.370 nan 0.000 0.520 55 P HA 0.215 nan 4.420 nan 0.000 0.274 55 P C -0.192 176.875 177.300 -0.390 0.000 1.237 55 P CA -0.403 62.385 63.100 -0.521 0.000 0.793 55 P CB 1.015 32.050 31.700 -1.109 0.000 0.977 56 D N 1.720 121.968 120.400 -0.253 0.000 2.338 56 D HA 0.085 4.723 4.640 -0.002 0.000 0.255 56 D C -1.296 174.880 176.300 -0.206 0.000 1.237 56 D CA -2.056 51.828 54.000 -0.195 0.000 0.883 56 D CB 0.496 41.241 40.800 -0.091 0.000 1.087 56 D HN 0.139 nan 8.370 nan 0.000 0.485 57 P HA -0.088 nan 4.420 nan 0.000 0.230 57 P C 0.410 177.574 177.300 -0.228 0.000 1.158 57 P CA 0.793 63.746 63.100 -0.245 0.000 0.769 57 P CB 0.220 31.729 31.700 -0.318 0.000 0.807 58 H N -0.685 118.390 119.070 0.008 0.000 2.539 58 H HA 0.394 4.949 4.556 -0.002 0.000 0.269 58 H C 0.958 176.294 175.328 0.012 0.000 0.980 58 H CA -0.513 55.539 56.048 0.007 0.000 1.152 58 H CB -0.351 29.409 29.762 -0.003 0.000 1.407 58 H HN 0.083 nan 8.280 nan 0.000 0.564 59 A N 0.599 123.465 122.820 0.077 0.000 2.445 59 A HA 0.283 4.601 4.320 -0.002 0.000 0.242 59 A C 0.989 178.613 177.584 0.067 0.000 1.075 59 A CA 0.419 52.493 52.037 0.062 0.000 0.777 59 A CB 0.364 19.386 19.000 0.038 0.000 1.013 59 A HN 0.292 nan 8.150 nan 0.000 0.493 60 T N -0.377 114.209 114.554 0.053 0.000 3.131 60 T HA 0.530 4.879 4.350 -0.002 0.000 0.283 60 T C 0.157 174.876 174.700 0.032 0.000 0.906 60 T CA 0.812 62.937 62.100 0.042 0.000 0.882 60 T CB -0.085 68.807 68.868 0.039 0.000 1.208 60 T HN 1.441 nan 8.240 nan 0.000 0.561 61 A N 0.476 123.316 122.820 0.033 0.000 2.557 61 A HA 0.890 5.209 4.320 -0.002 0.000 0.292 61 A C -1.001 176.602 177.584 0.031 0.000 1.139 61 A CA -0.421 51.633 52.037 0.028 0.000 0.665 61 A CB 1.362 20.377 19.000 0.025 0.000 1.285 61 A HN 0.222 nan 8.150 nan 0.000 0.433 62 S N -1.451 114.268 115.700 0.031 0.000 2.607 62 S HA 0.570 5.039 4.470 -0.002 0.000 0.273 62 S C 0.720 175.344 174.600 0.040 0.000 1.148 62 S CA 0.462 58.682 58.200 0.034 0.000 0.833 62 S CB 1.232 64.452 63.200 0.032 0.000 1.130 62 S HN 1.681 nan 8.310 nan 0.000 0.470 63 S N 1.378 117.105 115.700 0.045 0.000 2.461 63 S HA 0.222 4.691 4.470 -0.002 0.000 0.228 63 S C 0.737 175.374 174.600 0.063 0.000 1.005 63 S CA 0.140 58.368 58.200 0.047 0.000 0.942 63 S CB -0.787 62.438 63.200 0.041 0.000 0.776 63 S HN 0.670 nan 8.310 nan 0.000 0.514 64 I N 2.655 123.274 120.570 0.082 0.000 2.483 64 I HA 0.161 4.330 4.170 -0.002 0.000 0.291 64 I C 1.615 177.793 176.117 0.101 0.000 1.112 64 I CA -0.367 61.001 61.300 0.113 0.000 1.350 64 I CB 0.465 38.563 38.000 0.163 0.000 1.419 64 I HN 0.169 nan 8.210 nan 0.000 0.523 65 A N 7.279 130.149 122.820 0.084 0.000 1.948 65 A HA -0.195 4.124 4.320 -0.002 0.000 0.220 65 A C 2.220 179.850 177.584 0.076 0.000 1.177 65 A CA 1.598 53.673 52.037 0.064 0.000 0.636 65 A CB -0.269 18.758 19.000 0.045 0.000 0.815 65 A HN 0.756 nan 8.150 nan 0.000 0.449 66 M N -0.408 119.260 119.600 0.114 0.000 2.254 66 M HA -0.075 4.403 4.480 -0.002 0.000 0.265 66 M C 2.353 178.782 176.300 0.216 0.000 1.066 66 M CA 1.615 56.998 55.300 0.140 0.000 1.123 66 M CB -0.881 31.764 32.600 0.074 0.000 1.388 66 M HN 0.510 nan 8.290 nan 0.000 0.425 67 V N 0.587 120.621 119.914 0.199 0.000 2.287 67 V HA -0.299 3.820 4.120 -0.002 0.000 0.248 67 V C 1.565 177.687 176.094 0.047 0.000 1.053 67 V CA 2.619 64.952 62.300 0.055 0.000 1.027 67 V CB -1.132 30.631 31.823 -0.100 0.000 0.646 67 V HN 0.501 nan 8.190 nan 0.000 0.447 68 N N 1.380 120.108 118.700 0.047 0.000 2.192 68 N HA -0.063 4.676 4.740 -0.002 0.000 0.188 68 N C 1.887 177.414 175.510 0.028 0.000 1.013 68 N CA 1.548 54.617 53.050 0.031 0.000 0.863 68 N CB -0.686 37.818 38.487 0.029 0.000 0.990 68 N HN 0.658 nan 8.380 nan 0.000 0.430 69 G N 1.253 110.079 108.800 0.043 0.000 2.434 69 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.214 69 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.214 69 G C 1.376 176.296 174.900 0.033 0.000 1.202 69 G CA 0.383 45.503 45.100 0.033 0.000 0.788 69 G HN 0.167 nan 8.290 nan 0.000 0.539 70 L N 0.687 121.946 121.223 0.059 0.000 2.081 70 L HA -0.046 4.293 4.340 -0.002 0.000 0.212 70 L C 2.785 179.684 176.870 0.048 0.000 1.080 70 L CA 1.587 56.467 54.840 0.066 0.000 0.754 70 L CB -0.473 41.642 42.059 0.093 0.000 0.893 70 L HN 0.165 nan 8.230 nan 0.000 0.433 71 M N -0.970 118.647 119.600 0.028 0.000 2.065 71 M HA -0.157 4.322 4.480 -0.002 0.000 0.259 71 M C 2.277 178.560 176.300 -0.028 0.000 1.069 71 M CA 1.820 57.122 55.300 0.003 0.000 1.110 71 M CB -1.837 30.764 32.600 0.001 0.000 1.328 71 M HN 0.442 nan 8.290 nan 0.000 0.405 72 G N 0.100 108.879 108.800 -0.036 0.000 2.476 72 G HA2 -0.166 3.792 3.960 -0.002 0.000 0.218 72 G HA3 -0.166 3.792 3.960 -0.002 0.000 0.218 72 G C 1.607 176.418 174.900 -0.148 0.000 1.164 72 G CA 1.171 46.224 45.100 -0.078 0.000 0.768 72 G HN 0.332 nan 8.290 nan 0.000 0.560 73 V N 1.037 120.885 119.914 -0.110 0.000 2.252 73 V HA -0.200 3.919 4.120 -0.002 0.000 0.249 73 V C 2.962 178.965 176.094 -0.153 0.000 1.056 73 V CA 1.871 64.085 62.300 -0.144 0.000 1.022 73 V CB -0.531 31.299 31.823 0.012 0.000 0.641 73 V HN 0.373 nan 8.190 nan 0.000 0.445 74 L N -0.288 120.906 121.223 -0.048 0.000 2.083 74 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 74 L C 2.335 179.128 176.870 -0.128 0.000 1.083 74 L CA 1.500 56.321 54.840 -0.031 0.000 0.752 74 L CB -0.772 41.304 42.059 0.027 0.000 0.899 74 L HN 0.339 nan 8.230 nan 0.000 0.433 75 D N 0.312 120.625 120.400 -0.145 0.000 2.144 75 D HA -0.160 4.479 4.640 -0.002 0.000 0.199 75 D C 2.187 178.373 176.300 -0.189 0.000 0.984 75 D CA 1.175 55.075 54.000 -0.166 0.000 0.834 75 D CB -0.011 40.741 40.800 -0.081 0.000 0.955 75 D HN 0.300 nan 8.370 nan 0.000 0.465 76 K N 0.120 120.325 120.400 -0.325 0.000 2.148 76 K HA 0.018 4.337 4.320 -0.002 0.000 0.204 76 K C 2.247 178.601 176.600 -0.410 0.000 1.050 76 K CA 0.333 56.301 56.287 -0.532 0.000 0.942 76 K CB 0.025 31.754 32.500 -1.285 0.000 0.724 76 K HN 0.139 nan 8.250 nan 0.000 0.446 77 L N 0.508 121.559 121.223 -0.287 0.000 2.083 77 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 77 L C 2.584 179.501 176.870 0.078 0.000 1.083 77 L CA 1.167 55.989 54.840 -0.031 0.000 0.752 77 L CB -0.636 41.360 42.059 -0.104 0.000 0.899 77 L HN 0.221 nan 8.230 nan 0.000 0.433 78 A N -0.823 121.932 122.820 -0.108 0.000 1.873 78 A HA -0.212 4.107 4.320 -0.002 0.000 0.215 78 A C 2.112 179.595 177.584 -0.167 0.000 1.186 78 A CA 1.290 53.211 52.037 -0.194 0.000 0.616 78 A CB -0.763 18.034 19.000 -0.339 0.000 0.823 78 A HN 0.403 nan 8.150 nan 0.000 0.442 79 H N -1.090 117.958 119.070 -0.037 0.000 2.457 79 H HA -0.078 4.477 4.556 -0.002 0.000 0.294 79 H C 1.937 177.300 175.328 0.060 0.000 1.064 79 H CA 1.596 57.635 56.048 -0.014 0.000 1.330 79 H CB -0.229 29.504 29.762 -0.048 0.000 1.395 79 H HN 0.433 nan 8.280 nan 0.000 0.541 80 L N 0.967 122.318 121.223 0.214 0.000 2.362 80 L HA -0.055 4.284 4.340 -0.002 0.000 0.219 80 L C 2.007 179.109 176.870 0.387 0.000 1.134 80 L CA 0.929 55.934 54.840 0.275 0.000 0.807 80 L CB -0.518 41.691 42.059 0.250 0.000 0.927 80 L HN 0.105 nan 8.230 nan 0.000 0.447 81 I N -0.625 120.136 120.570 0.317 0.000 2.202 81 I HA -0.242 3.927 4.170 -0.002 0.000 0.242 81 I C 1.962 178.141 176.117 0.103 0.000 1.091 81 I CA 1.258 62.645 61.300 0.145 0.000 1.368 81 I CB -0.624 37.272 38.000 -0.174 0.000 1.058 81 I HN 0.262 nan 8.210 nan 0.000 0.410 82 D N 1.056 121.501 120.400 0.075 0.000 2.158 82 D HA -0.217 4.421 4.640 -0.002 0.000 0.197 82 D C 1.785 178.140 176.300 0.091 0.000 0.995 82 D CA 1.456 55.496 54.000 0.067 0.000 0.846 82 D CB -0.225 40.627 40.800 0.086 0.000 0.941 82 D HN 0.495 nan 8.370 nan 0.000 0.456 83 E N -0.448 119.828 120.200 0.127 0.000 2.481 83 E HA -0.006 4.342 4.350 -0.002 0.000 0.195 83 E C 0.082 176.760 176.600 0.130 0.000 1.047 83 E CA 0.436 56.904 56.400 0.114 0.000 0.867 83 E CB 0.396 30.166 29.700 0.117 0.000 0.858 83 E HN 0.046 nan 8.360 nan 0.000 0.513 84 T N 2.486 117.149 114.554 0.182 0.000 3.514 84 T HA 0.186 4.534 4.350 -0.002 0.000 0.259 84 T C -2.519 172.312 174.700 0.219 0.000 1.466 84 T CA -1.251 60.976 62.100 0.211 0.000 1.562 84 T CB 0.679 69.748 68.868 0.335 0.000 0.924 84 T HN 0.014 nan 8.240 nan 0.000 0.678 85 P HA 0.217 nan 4.420 nan 0.000 0.271 85 P C -2.604 174.797 177.300 0.167 0.000 1.233 85 P CA -1.276 61.896 63.100 0.120 0.000 0.789 85 P CB -0.208 31.528 31.700 0.061 0.000 0.951 86 P HA 0.071 nan 4.420 nan 0.000 0.267 86 P C -0.118 177.227 177.300 0.075 0.000 1.200 86 P CA 0.361 63.559 63.100 0.163 0.000 0.772 86 P CB 0.459 32.224 31.700 0.108 0.000 0.855 87 L N 4.639 125.893 121.223 0.051 0.000 2.367 87 L HA 0.252 4.590 4.340 -0.002 0.000 0.275 87 L C -1.301 175.576 176.870 0.012 0.000 1.129 87 L CA -1.814 53.041 54.840 0.025 0.000 0.839 87 L CB 0.045 42.111 42.059 0.013 0.000 1.133 87 L HN 0.291 nan 8.230 nan 0.000 0.453 88 P HA 0.296 nan 4.420 nan 0.000 0.274 88 P C 0.150 177.447 177.300 -0.005 0.000 1.237 88 P CA 0.203 63.302 63.100 -0.001 0.000 0.793 88 P CB 1.190 32.890 31.700 0.000 0.000 0.977 89 G N 2.071 110.865 108.800 -0.011 0.000 2.760 89 G HA2 -0.104 3.854 3.960 -0.002 0.000 0.246 89 G HA3 -0.104 3.854 3.960 -0.002 0.000 0.246 89 G C -2.809 172.082 174.900 -0.014 0.000 1.359 89 G CA -0.938 44.155 45.100 -0.011 0.000 0.861 89 G HN 0.565 nan 8.290 nan 0.000 0.541 90 P HA 0.416 nan 4.420 nan 0.000 0.263 90 P C 0.072 177.363 177.300 -0.015 0.000 1.195 90 P CA 0.290 63.383 63.100 -0.012 0.000 0.762 90 P CB 0.287 31.985 31.700 -0.003 0.000 0.799 91 R N 2.007 122.489 120.500 -0.030 0.000 2.670 91 R HA 0.549 4.888 4.340 -0.002 0.000 0.289 91 R C 0.536 176.824 176.300 -0.019 0.000 0.965 91 R CA -1.020 55.060 56.100 -0.033 0.000 0.899 91 R CB 1.923 32.181 30.300 -0.071 0.000 1.173 91 R HN 0.162 nan 8.270 nan 0.000 0.456 92 R N 0.981 121.498 120.500 0.027 0.000 2.057 92 R HA 0.038 4.377 4.340 -0.002 0.000 0.224 92 R C 0.194 176.624 176.300 0.217 0.000 1.136 92 R CA 1.517 57.673 56.100 0.093 0.000 0.968 92 R CB 0.137 30.488 30.300 0.085 0.000 0.863 92 R HN 0.781 nan 8.270 nan 0.000 0.433 93 Y N -2.235 118.074 120.300 0.015 0.000 3.331 93 Y HA 0.250 4.799 4.550 -0.002 0.000 0.172 93 Y C 0.319 176.236 175.900 0.028 0.000 0.942 93 Y CA 0.147 58.259 58.100 0.020 0.000 1.797 93 Y CB 0.028 38.499 38.460 0.019 0.000 1.426 93 Y HN 0.091 nan 8.280 nan 0.000 0.316 94 G N 2.660 111.573 108.800 0.188 0.000 2.272 94 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.247 94 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.247 94 G C -0.225 174.703 174.900 0.047 0.000 1.272 94 G CA -0.132 45.033 45.100 0.107 0.000 0.921 94 G HN 0.243 nan 8.290 nan 0.000 0.495 95 N N 1.994 120.717 118.700 0.040 0.000 2.497 95 N HA 0.082 4.821 4.740 -0.002 0.000 0.271 95 N C 1.504 176.974 175.510 -0.067 0.000 1.142 95 N CA -0.417 52.638 53.050 0.008 0.000 0.965 95 N CB 0.998 39.535 38.487 0.083 0.000 1.077 95 N HN 0.359 nan 8.380 nan 0.000 0.462 96 L N 2.595 123.787 121.223 -0.053 0.000 2.478 96 L HA -0.000 4.338 4.340 -0.002 0.000 0.223 96 L C 2.244 179.053 176.870 -0.102 0.000 1.140 96 L CA 0.235 55.038 54.840 -0.062 0.000 0.842 96 L CB -0.479 41.570 42.059 -0.017 0.000 0.953 96 L HN 0.572 nan 8.230 nan 0.000 0.452 97 A N 0.001 122.740 122.820 -0.135 0.000 1.997 97 A HA -0.320 3.999 4.320 -0.002 0.000 0.221 97 A C 2.529 179.842 177.584 -0.453 0.000 1.172 97 A CA 2.012 53.935 52.037 -0.189 0.000 0.645 97 A CB -1.186 17.768 19.000 -0.076 0.000 0.813 97 A HN 0.576 nan 8.150 nan 0.000 0.454 98 C N -0.377 118.477 119.300 -0.744 0.000 2.413 98 C HA -0.150 4.308 4.460 -0.002 0.000 0.276 98 C C 2.904 177.857 174.990 -0.063 0.000 1.236 98 C CA 1.420 60.032 59.018 -0.677 0.000 1.735 98 C CB -1.305 26.157 27.740 -0.462 0.000 2.031 98 C HN 0.647 nan 8.230 nan 0.000 0.474 99 R N 0.264 120.750 120.500 -0.022 0.000 2.105 99 R HA -0.156 4.183 4.340 -0.002 0.000 0.239 99 R C 2.331 178.675 176.300 0.073 0.000 1.135 99 R CA 1.708 57.831 56.100 0.038 0.000 0.967 99 R CB -0.639 29.674 30.300 0.022 0.000 0.861 99 R HN 0.716 nan 8.270 nan 0.000 0.442 100 E N -0.094 120.156 120.200 0.083 0.000 2.107 100 E HA -0.204 4.144 4.350 -0.002 0.000 0.191 100 E C 1.734 178.393 176.600 0.100 0.000 0.982 100 E CA 0.775 57.246 56.400 0.119 0.000 0.809 100 E CB -0.101 29.640 29.700 0.069 0.000 0.756 100 E HN 0.369 nan 8.360 nan 0.000 0.459 101 W N 0.811 122.035 121.300 -0.126 0.000 2.358 101 W HA -0.185 4.473 4.660 -0.002 0.000 0.303 101 W C 1.836 178.252 176.519 -0.172 0.000 1.208 101 W CA 2.139 59.399 57.345 -0.142 0.000 1.274 101 W CB -0.302 29.048 29.460 -0.184 0.000 1.138 101 W HN 0.229 nan 8.180 nan 0.000 0.515 102 H N -2.220 116.843 119.070 -0.013 0.000 2.423 102 H HA -0.155 4.400 4.556 -0.002 0.000 0.297 102 H C 2.154 177.317 175.328 -0.276 0.000 1.075 102 H CA 2.060 57.987 56.048 -0.200 0.000 1.342 102 H CB -0.222 29.459 29.762 -0.134 0.000 1.395 102 H HN 0.143 nan 8.280 nan 0.000 0.530 103 H N 0.584 119.637 119.070 -0.029 0.000 2.333 103 H HA -0.020 4.535 4.556 -0.002 0.000 0.302 103 H C 1.960 177.197 175.328 -0.151 0.000 1.075 103 H CA 1.101 57.106 56.048 -0.071 0.000 1.348 103 H CB 0.170 29.906 29.762 -0.044 0.000 1.393 103 H HN 0.322 nan 8.280 nan 0.000 0.509 104 K N 0.239 120.598 120.400 -0.068 0.000 2.097 104 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 104 K C 2.147 178.558 176.600 -0.315 0.000 1.049 104 K CA 0.767 56.950 56.287 -0.173 0.000 0.933 104 K CB -0.111 32.291 32.500 -0.163 0.000 0.717 104 K HN 0.005 nan 8.250 nan 0.000 0.442 105 L N 2.137 123.091 121.223 -0.449 0.000 1.994 105 L HA -0.192 4.146 4.340 -0.002 0.000 0.208 105 L C 1.620 178.292 176.870 -0.330 0.000 1.071 105 L CA 1.948 56.490 54.840 -0.497 0.000 0.745 105 L CB -0.705 40.903 42.059 -0.751 0.000 0.892 105 L HN 0.157 nan 8.230 nan 0.000 0.431 106 D N -0.344 119.922 120.400 -0.223 0.000 2.172 106 D HA -0.241 4.398 4.640 -0.002 0.000 0.196 106 D C 1.972 178.178 176.300 -0.156 0.000 0.999 106 D CA 1.805 55.723 54.000 -0.137 0.000 0.856 106 D CB 0.195 40.959 40.800 -0.061 0.000 0.934 106 D HN 0.593 nan 8.370 nan 0.000 0.453 107 E N -0.344 119.741 120.200 -0.192 0.000 2.122 107 E HA -0.017 4.332 4.350 -0.002 0.000 0.190 107 E C 2.210 178.601 176.600 -0.349 0.000 0.977 107 E CA 0.371 56.642 56.400 -0.215 0.000 0.820 107 E CB 0.297 29.892 29.700 -0.175 0.000 0.770 107 E HN 0.090 nan 8.360 nan 0.000 0.462 108 R N 0.268 120.437 120.500 -0.550 0.000 2.140 108 R HA 0.028 4.366 4.340 -0.002 0.000 0.213 108 R C 2.290 177.986 176.300 -1.008 0.000 1.059 108 R CA 0.288 55.804 56.100 -0.974 0.000 1.000 108 R CB -0.652 28.658 30.300 -1.650 0.000 0.910 108 R HN 0.141 nan 8.270 nan 0.000 0.455 109 L N 2.233 123.090 121.223 -0.610 0.000 2.043 109 L HA -0.102 4.237 4.340 -0.002 0.000 0.212 109 L C -0.901 175.887 176.870 -0.136 0.000 1.075 109 L CA 2.081 56.788 54.840 -0.221 0.000 0.752 109 L CB -1.197 40.819 42.059 -0.072 0.000 0.891 109 L HN 0.062 nan 8.230 nan 0.000 0.432 110 P HA -0.205 nan 4.420 nan 0.000 0.217 110 P C 1.486 178.711 177.300 -0.125 0.000 1.150 110 P CA 1.343 64.376 63.100 -0.110 0.000 0.832 110 P CB 0.016 31.654 31.700 -0.105 0.000 0.787 111 Q N -1.595 118.090 119.800 -0.192 0.000 2.083 111 Q HA -0.129 4.210 4.340 -0.002 0.000 0.198 111 Q C 1.787 177.789 176.000 0.003 0.000 0.969 111 Q CA 1.320 57.042 55.803 -0.135 0.000 0.838 111 Q CB -0.432 28.199 28.738 -0.178 0.000 0.900 111 Q HN 0.135 nan 8.270 nan 0.000 0.436 112 W N 0.547 121.817 121.300 -0.050 0.000 2.363 112 W HA -0.101 4.557 4.660 -0.002 0.000 0.296 112 W C 1.763 178.259 176.519 -0.039 0.000 1.212 112 W CA 0.643 57.966 57.345 -0.036 0.000 1.260 112 W CB -0.684 28.756 29.460 -0.033 0.000 1.131 112 W HN 0.262 nan 8.180 nan 0.000 0.530 113 L N -0.157 121.176 121.223 0.183 0.000 2.201 113 L HA -0.199 4.139 4.340 -0.002 0.000 0.212 113 L C 2.418 179.270 176.870 -0.030 0.000 1.105 113 L CA 1.180 56.063 54.840 0.071 0.000 0.775 113 L CB -0.746 41.338 42.059 0.043 0.000 0.913 113 L HN 0.003 nan 8.230 nan 0.000 0.440 114 Q N -0.273 119.457 119.800 -0.117 0.000 2.172 114 Q HA -0.169 4.169 4.340 -0.002 0.000 0.200 114 Q C 1.954 177.959 176.000 0.007 0.000 0.964 114 Q CA 1.107 56.715 55.803 -0.326 0.000 0.855 114 Q CB 0.105 28.594 28.738 -0.414 0.000 0.918 114 Q HN 0.544 nan 8.270 nan 0.000 0.444 115 E N 0.354 120.599 120.200 0.076 0.000 2.158 115 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 115 E C 1.867 178.527 176.600 0.099 0.000 0.982 115 E CA 0.660 57.129 56.400 0.115 0.000 0.823 115 E CB -0.054 29.727 29.700 0.135 0.000 0.766 115 E HN 0.361 nan 8.360 nan 0.000 0.468 116 M N 0.701 120.352 119.600 0.084 0.000 2.200 116 M HA -0.011 4.468 4.480 -0.002 0.000 0.265 116 M C 0.314 176.650 176.300 0.060 0.000 1.066 116 M CA 0.910 56.246 55.300 0.059 0.000 1.127 116 M CB 0.314 32.942 32.600 0.047 0.000 1.379 116 M HN -0.049 nan 8.290 nan 0.000 0.420 117 L N 2.444 123.726 121.223 0.098 0.000 2.312 117 L HA 0.379 4.718 4.340 -0.002 0.000 0.281 117 L C -2.035 174.976 176.870 0.235 0.000 1.070 117 L CA -2.335 52.584 54.840 0.131 0.000 0.805 117 L CB 0.674 42.832 42.059 0.164 0.000 1.174 117 L HN 0.059 nan 8.230 nan 0.000 0.434 118 P HA -0.028 nan 4.420 nan 0.000 0.267 118 P C 0.359 177.684 177.300 0.041 0.000 1.201 118 P CA -0.058 63.124 63.100 0.135 0.000 0.775 118 P CB 0.508 32.310 31.700 0.171 0.000 0.854 119 S N 0.649 116.214 115.700 -0.226 0.000 2.481 119 S HA -0.133 4.336 4.470 -0.002 0.000 0.231 119 S C 1.271 175.633 174.600 -0.396 0.000 0.996 119 S CA 0.599 58.317 58.200 -0.802 0.000 0.942 119 S CB -0.881 61.902 63.200 -0.695 0.000 0.768 119 S HN 0.543 nan 8.310 nan 0.000 0.520 120 E N 0.694 120.800 120.200 -0.156 0.000 2.171 120 E HA -0.198 4.151 4.350 -0.002 0.000 0.197 120 E C 0.738 177.267 176.600 -0.119 0.000 0.997 120 E CA 1.343 57.681 56.400 -0.102 0.000 0.810 120 E CB -0.565 29.065 29.700 -0.117 0.000 0.738 120 E HN 0.762 nan 8.360 nan 0.000 0.467 121 Y N -0.147 120.176 120.300 0.040 0.000 2.461 121 Y HA 0.086 4.635 4.550 -0.002 0.000 0.277 121 Y C 1.366 177.354 175.900 0.147 0.000 1.182 121 Y CA -0.008 58.108 58.100 0.028 0.000 1.276 121 Y CB 0.118 38.475 38.460 -0.171 0.000 1.087 121 Y HN 0.070 nan 8.280 nan 0.000 0.519 122 H N 0.407 119.534 119.070 0.095 0.000 2.518 122 H HA -0.125 4.430 4.556 -0.002 0.000 0.289 122 H C 1.617 176.967 175.328 0.037 0.000 1.051 122 H CA 1.253 57.338 56.048 0.062 0.000 1.280 122 H CB -0.198 29.595 29.762 0.053 0.000 1.380 122 H HN 0.639 nan 8.280 nan 0.000 0.566 123 E N -0.329 119.956 120.200 0.141 0.000 2.427 123 E HA -0.034 4.315 4.350 -0.002 0.000 0.196 123 E C 1.706 178.281 176.600 -0.043 0.000 1.028 123 E CA 0.579 57.024 56.400 0.074 0.000 0.864 123 E CB -0.155 29.601 29.700 0.093 0.000 0.813 123 E HN 0.136 nan 8.360 nan 0.000 0.514 124 V N 0.923 120.736 119.914 -0.168 0.000 2.871 124 V HA -0.156 3.963 4.120 -0.002 0.000 0.256 124 V C 2.175 178.286 176.094 0.028 0.000 1.082 124 V CA 0.796 62.873 62.300 -0.372 0.000 1.105 124 V CB 0.274 31.900 31.823 -0.327 0.000 0.713 124 V HN 0.222 nan 8.190 nan 0.000 0.473 125 V N 1.285 121.233 119.914 0.056 0.000 2.332 125 V HA -0.166 3.952 4.120 -0.002 0.000 0.248 125 V C 0.256 176.422 176.094 0.120 0.000 1.055 125 V CA 2.538 64.886 62.300 0.081 0.000 1.038 125 V CB -1.777 30.050 31.823 0.007 0.000 0.651 125 V HN 0.530 nan 8.190 nan 0.000 0.450 126 P HA -0.213 nan 4.420 nan 0.000 0.216 126 P C 1.474 178.889 177.300 0.192 0.000 1.154 126 P CA 1.726 64.908 63.100 0.136 0.000 0.865 126 P CB 0.021 31.800 31.700 0.132 0.000 0.789 127 E N -0.882 119.491 120.200 0.288 0.000 2.033 127 E HA -0.098 4.251 4.350 -0.002 0.000 0.189 127 E C 2.167 179.044 176.600 0.462 0.000 0.979 127 E CA 0.463 57.103 56.400 0.400 0.000 0.802 127 E CB -0.686 29.395 29.700 0.636 0.000 0.763 127 E HN 0.059 nan 8.360 nan 0.000 0.449 128 L N 2.018 123.531 121.223 0.484 0.000 2.043 128 L HA -0.262 4.077 4.340 -0.002 0.000 0.212 128 L C 2.637 179.649 176.870 0.236 0.000 1.075 128 L CA 1.932 56.995 54.840 0.372 0.000 0.752 128 L CB -0.552 41.656 42.059 0.248 0.000 0.891 128 L HN 0.173 nan 8.230 nan 0.000 0.432 129 Q N -2.204 117.695 119.800 0.165 0.000 2.291 129 Q HA -0.281 4.058 4.340 -0.002 0.000 0.205 129 Q C 2.204 178.229 176.000 0.042 0.000 0.970 129 Q CA 1.817 57.677 55.803 0.095 0.000 0.876 129 Q CB -0.832 27.939 28.738 0.056 0.000 0.935 129 Q HN 0.647 nan 8.270 nan 0.000 0.455 130 Y N 0.459 120.710 120.300 -0.082 0.000 2.163 130 Y HA -0.212 4.337 4.550 -0.003 0.000 0.288 130 Y C 1.335 177.039 175.900 -0.326 0.000 1.136 130 Y CA 1.654 59.593 58.100 -0.269 0.000 1.147 130 Y CB -0.228 37.978 38.460 -0.423 0.000 0.987 130 Y HN 0.082 nan 8.280 nan 0.000 0.509 131 Y N -1.119 119.220 120.300 0.065 0.000 2.220 131 Y HA -0.182 4.367 4.550 -0.002 0.000 0.291 131 Y C 2.249 178.105 175.900 -0.074 0.000 1.129 131 Y CA 0.928 59.004 58.100 -0.039 0.000 1.161 131 Y CB -0.404 38.104 38.460 0.079 0.000 0.997 131 Y HN 0.222 nan 8.280 nan 0.000 0.522 132 L N -0.026 121.280 121.223 0.139 0.000 2.072 132 L HA 0.006 4.345 4.340 -0.002 0.000 0.205 132 L C 2.354 179.362 176.870 0.231 0.000 1.079 132 L CA 2.013 56.970 54.840 0.195 0.000 0.752 132 L CB -1.218 40.977 42.059 0.226 0.000 0.906 132 L HN 0.187 nan 8.230 nan 0.000 0.436 133 G N -0.937 107.910 108.800 0.078 0.000 2.422 133 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.218 133 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.218 133 G C 1.381 176.311 174.900 0.050 0.000 1.140 133 G CA 0.802 45.942 45.100 0.067 0.000 0.775 133 G HN 0.522 nan 8.290 nan 0.000 0.545 134 N N 0.333 118.922 118.700 -0.186 0.000 2.322 134 N HA -0.003 4.736 4.740 -0.002 0.000 0.194 134 N C 1.721 177.274 175.510 0.071 0.000 1.126 134 N CA 0.782 53.730 53.050 -0.170 0.000 0.845 134 N CB 0.109 38.233 38.487 -0.606 0.000 0.976 134 N HN 0.186 nan 8.380 nan 0.000 0.475 135 S N -1.252 114.490 115.700 0.069 0.000 2.597 135 S HA 0.182 4.651 4.470 -0.002 0.000 0.224 135 S C 0.195 174.723 174.600 -0.121 0.000 0.955 135 S CA -0.418 57.781 58.200 -0.002 0.000 0.933 135 S CB -0.564 62.573 63.200 -0.104 0.000 0.788 135 S HN 0.225 nan 8.310 nan 0.000 0.488 136 F N 1.835 122.028 119.950 0.404 0.000 2.735 136 F HA 0.559 5.084 4.527 -0.002 0.000 0.308 136 F C 1.272 177.216 175.800 0.240 0.000 1.112 136 F CA 0.065 58.269 58.000 0.339 0.000 1.235 136 F CB 0.790 39.989 39.000 0.331 0.000 1.027 136 F HN 0.460 nan 8.300 nan 0.000 0.528 137 G N 0.639 109.443 108.800 0.007 0.000 2.541 137 G HA2 0.057 4.016 3.960 -0.002 0.000 0.686 137 G HA3 0.057 4.016 3.960 -0.002 0.000 0.686 137 G C -0.785 173.866 174.900 -0.415 0.000 1.286 137 G CA -0.657 44.065 45.100 -0.629 0.000 0.894 137 G HN 0.402 nan 8.290 nan 0.000 0.575 138 S N -0.763 114.724 115.700 -0.355 0.000 2.480 138 S HA 0.643 5.112 4.470 -0.002 0.000 0.286 138 S C 1.722 176.142 174.600 -0.301 0.000 1.180 138 S CA 0.804 58.861 58.200 -0.238 0.000 1.075 138 S CB 1.469 64.610 63.200 -0.098 0.000 0.996 138 S HN 2.252 nan 8.310 nan 0.000 0.487 139 S N 3.352 118.707 115.700 -0.575 0.000 2.383 139 S HA -0.141 4.328 4.470 -0.002 0.000 0.227 139 S C 1.806 176.286 174.600 -0.200 0.000 1.026 139 S CA 1.421 59.337 58.200 -0.474 0.000 0.981 139 S CB -1.486 61.355 63.200 -0.598 0.000 0.818 139 S HN 0.941 nan 8.310 nan 0.000 0.472 140 T N 0.806 115.261 114.554 -0.165 0.000 2.770 140 T HA 0.096 4.445 4.350 -0.002 0.000 0.263 140 T C 1.924 176.596 174.700 -0.046 0.000 1.039 140 T CA 0.671 62.723 62.100 -0.080 0.000 1.142 140 T CB -0.356 68.479 68.868 -0.055 0.000 0.868 140 T HN 0.363 nan 8.240 nan 0.000 0.435 141 R N 0.294 120.764 120.500 -0.051 0.000 2.276 141 R HA 0.279 4.617 4.340 -0.002 0.000 0.196 141 R C -0.139 176.162 176.300 0.001 0.000 0.961 141 R CA -0.149 55.940 56.100 -0.019 0.000 1.024 141 R CB -0.217 30.070 30.300 -0.021 0.000 0.940 141 R HN 0.114 nan 8.270 nan 0.000 0.480 142 L N 2.227 123.444 121.223 -0.010 0.000 3.597 142 L HA -0.222 4.116 4.340 -0.002 0.000 0.440 142 L C -0.860 176.046 176.870 0.060 0.000 1.277 142 L CA 1.151 56.007 54.840 0.027 0.000 0.852 142 L CB -2.440 39.641 42.059 0.038 0.000 1.708 142 L HN 0.376 nan 8.230 nan 0.000 0.885 143 D N -1.670 118.760 120.400 0.049 0.000 2.531 143 D HA 0.680 5.318 4.640 -0.002 0.000 0.244 143 D C -0.690 175.680 176.300 0.118 0.000 1.090 143 D CA -0.677 53.383 54.000 0.100 0.000 0.989 143 D CB 1.478 42.327 40.800 0.083 0.000 1.433 143 D HN 0.037 nan 8.370 nan 0.000 0.492 144 Y N -0.690 119.647 120.300 0.060 0.000 2.441 144 Y HA 0.583 5.132 4.550 -0.002 0.000 0.334 144 Y C -0.570 175.487 175.900 0.263 0.000 1.061 144 Y CA -0.243 57.894 58.100 0.063 0.000 1.032 144 Y CB 1.793 40.190 38.460 -0.105 0.000 1.266 144 Y HN 0.807 nan 8.280 nan 0.000 0.441 145 G N 1.013 109.683 108.800 -0.217 0.000 2.846 145 G HA2 0.280 4.239 3.960 -0.002 0.000 0.299 145 G HA3 0.280 4.239 3.960 -0.002 0.000 0.299 145 G C 0.343 174.995 174.900 -0.414 0.000 1.242 145 G CA -0.125 44.805 45.100 -0.283 0.000 0.800 145 G HN 0.738 nan 8.290 nan 0.000 0.538 146 T N -1.818 112.638 114.554 -0.163 0.000 2.833 146 T HA 0.025 4.373 4.350 -0.002 0.000 0.269 146 T C 2.395 177.028 174.700 -0.111 0.000 1.054 146 T CA 2.097 64.172 62.100 -0.041 0.000 1.135 146 T CB -0.610 68.272 68.868 0.023 0.000 0.869 146 T HN 0.953 nan 8.240 nan 0.000 0.466 147 G N 1.199 109.841 108.800 -0.264 0.000 2.442 147 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.219 147 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.219 147 G C 1.546 176.255 174.900 -0.319 0.000 1.141 147 G CA 0.843 45.758 45.100 -0.309 0.000 0.763 147 G HN 0.649 nan 8.290 nan 0.000 0.554 148 H N -0.054 118.911 119.070 -0.176 0.000 2.372 148 H HA 0.025 4.579 4.556 -0.002 0.000 0.301 148 H C 2.304 177.673 175.328 0.068 0.000 1.065 148 H CA 1.196 57.180 56.048 -0.107 0.000 1.364 148 H CB -0.263 29.373 29.762 -0.210 0.000 1.406 148 H HN 0.508 nan 8.280 nan 0.000 0.521 149 E N 1.079 121.408 120.200 0.214 0.000 2.130 149 E HA -0.170 4.179 4.350 -0.002 0.000 0.196 149 E C 2.178 178.950 176.600 0.288 0.000 0.998 149 E CA 0.782 57.442 56.400 0.434 0.000 0.806 149 E CB -0.002 30.030 29.700 0.554 0.000 0.738 149 E HN 0.156 nan 8.360 nan 0.000 0.459 150 L N 0.819 122.162 121.223 0.201 0.000 2.083 150 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 150 L C 2.379 179.335 176.870 0.142 0.000 1.083 150 L CA 2.439 57.383 54.840 0.174 0.000 0.752 150 L CB -0.712 41.404 42.059 0.095 0.000 0.899 150 L HN 0.205 nan 8.230 nan 0.000 0.433 151 S N -1.587 114.209 115.700 0.160 0.000 2.470 151 S HA -0.156 4.312 4.470 -0.002 0.000 0.225 151 S C 2.063 176.683 174.600 0.033 0.000 1.006 151 S CA 0.512 58.813 58.200 0.168 0.000 0.934 151 S CB -1.006 62.342 63.200 0.247 0.000 0.778 151 S HN 0.445 nan 8.310 nan 0.000 0.517 152 F N 2.320 122.141 119.950 -0.215 0.000 2.126 152 F HA -0.001 4.525 4.527 -0.003 0.000 0.299 152 F C 2.292 177.871 175.800 -0.369 0.000 1.096 152 F CA 1.961 59.658 58.000 -0.506 0.000 1.255 152 F CB -0.445 37.797 39.000 -1.265 0.000 0.997 152 F HN 0.297 nan 8.300 nan 0.000 0.479 153 M N -0.227 119.225 119.600 -0.247 0.000 2.175 153 M HA -0.093 4.385 4.480 -0.002 0.000 0.264 153 M C 2.241 178.478 176.300 -0.104 0.000 1.063 153 M CA 1.791 57.014 55.300 -0.129 0.000 1.119 153 M CB -0.352 32.363 32.600 0.192 0.000 1.377 153 M HN 0.208 nan 8.290 nan 0.000 0.415 154 A N 0.112 122.858 122.820 -0.123 0.000 1.908 154 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 154 A C 2.052 179.548 177.584 -0.148 0.000 1.181 154 A CA 2.359 54.280 52.037 -0.194 0.000 0.627 154 A CB -1.358 17.334 19.000 -0.514 0.000 0.818 154 A HN 0.589 nan 8.150 nan 0.000 0.445 155 T N -0.246 114.175 114.554 -0.222 0.000 2.580 155 T HA -0.206 4.143 4.350 -0.002 0.000 0.265 155 T C 1.973 176.475 174.700 -0.330 0.000 1.063 155 T CA 2.296 64.252 62.100 -0.240 0.000 1.170 155 T CB -0.989 67.724 68.868 -0.259 0.000 0.863 155 T HN 0.722 nan 8.240 nan 0.000 0.418 156 V N 1.277 120.900 119.914 -0.484 0.000 2.594 156 V HA -0.009 4.109 4.120 -0.002 0.000 0.253 156 V C 2.437 178.517 176.094 -0.023 0.000 1.069 156 V CA 1.788 63.936 62.300 -0.254 0.000 1.082 156 V CB -1.166 30.400 31.823 -0.428 0.000 0.680 156 V HN 0.487 nan 8.190 nan 0.000 0.469 157 A N 0.132 122.919 122.820 -0.054 0.000 1.968 157 A HA 0.232 4.551 4.320 -0.002 0.000 0.217 157 A C 2.498 179.861 177.584 -0.368 0.000 1.169 157 A CA 1.738 53.659 52.037 -0.193 0.000 0.638 157 A CB -0.906 17.990 19.000 -0.173 0.000 0.812 157 A HN 0.980 nan 8.150 nan 0.000 0.446 158 A N 0.090 122.650 122.820 -0.433 0.000 1.877 158 A HA -0.056 4.263 4.320 -0.002 0.000 0.216 158 A C 2.091 179.253 177.584 -0.703 0.000 1.186 158 A CA 1.523 52.978 52.037 -0.970 0.000 0.620 158 A CB -0.654 17.436 19.000 -1.517 0.000 0.822 158 A HN 0.457 nan 8.150 nan 0.000 0.443 159 L N -0.535 120.368 121.223 -0.535 0.000 2.131 159 L HA -0.172 4.166 4.340 -0.002 0.000 0.210 159 L C 2.242 178.690 176.870 -0.705 0.000 1.092 159 L CA 1.458 55.939 54.840 -0.598 0.000 0.759 159 L CB -0.428 41.227 42.059 -0.673 0.000 0.903 159 L HN 0.344 nan 8.230 nan 0.000 0.435 160 D N -0.044 120.056 120.400 -0.501 0.000 2.149 160 D HA -0.128 4.511 4.640 -0.002 0.000 0.201 160 D C 2.258 178.492 176.300 -0.112 0.000 0.972 160 D CA 1.137 54.973 54.000 -0.274 0.000 0.835 160 D CB 0.100 40.987 40.800 0.144 0.000 0.966 160 D HN 0.217 nan 8.370 nan 0.000 0.476 161 M N -0.379 119.165 119.600 -0.094 0.000 2.394 161 M HA -0.010 4.469 4.480 -0.002 0.000 0.264 161 M C 1.873 178.216 176.300 0.071 0.000 1.073 161 M CA 0.512 55.846 55.300 0.057 0.000 1.111 161 M CB 0.136 32.797 32.600 0.102 0.000 1.401 161 M HN 0.035 nan 8.290 nan 0.000 0.448 162 L N -0.337 120.859 121.223 -0.044 0.000 2.395 162 L HA 0.061 4.399 4.340 -0.002 0.000 0.218 162 L C 1.195 177.959 176.870 -0.177 0.000 1.130 162 L CA 0.478 55.250 54.840 -0.113 0.000 0.826 162 L CB -0.531 41.323 42.059 -0.342 0.000 0.941 162 L HN 0.596 nan 8.230 nan 0.000 0.451 163 G N -0.287 108.410 108.800 -0.172 0.000 2.165 163 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.226 163 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.226 163 G C 0.568 175.339 174.900 -0.215 0.000 1.035 163 G CA 0.158 45.182 45.100 -0.126 0.000 0.744 163 G HN 0.189 nan 8.290 nan 0.000 0.501 164 M N -0.672 118.674 119.600 -0.423 0.000 2.441 164 M HA 0.361 4.839 4.480 -0.002 0.000 0.244 164 M C 0.751 176.896 176.300 -0.259 0.000 1.122 164 M CA 0.687 55.706 55.300 -0.468 0.000 1.041 164 M CB 0.001 32.176 32.600 -0.709 0.000 1.438 164 M HN 0.345 nan 8.290 nan 0.000 0.484 165 F N 0.815 120.683 119.950 -0.136 0.000 2.532 165 F HA 0.288 4.814 4.527 -0.002 0.000 0.313 165 F C -1.589 174.193 175.800 -0.030 0.000 1.301 165 F CA -1.941 55.968 58.000 -0.152 0.000 1.154 165 F CB 0.115 38.813 39.000 -0.504 0.000 1.335 165 F HN -0.017 nan 8.300 nan 0.000 0.542 166 P HA -0.175 nan 4.420 nan 0.000 0.215 166 P C 0.320 177.725 177.300 0.175 0.000 1.153 166 P CA 1.678 64.881 63.100 0.172 0.000 0.853 166 P CB 0.159 31.980 31.700 0.202 0.000 0.788 167 H N -2.249 116.923 119.070 0.171 0.000 2.429 167 H HA 0.135 4.690 4.556 -0.002 0.000 0.237 167 H C -0.093 175.370 175.328 0.225 0.000 1.378 167 H CA -0.779 55.373 56.048 0.174 0.000 1.170 167 H CB -0.430 29.405 29.762 0.122 0.000 1.671 167 H HN 0.123 nan 8.280 nan 0.000 0.541 168 H N 1.972 121.153 119.070 0.185 0.000 3.167 168 H HA -0.012 4.543 4.556 -0.002 0.000 0.306 168 H C 0.181 175.582 175.328 0.122 0.000 0.965 168 H CA 0.846 56.975 56.048 0.135 0.000 1.408 168 H CB 0.276 30.145 29.762 0.179 0.000 1.406 168 H HN 0.459 nan 8.280 nan 0.000 0.576 169 R N 2.336 122.859 120.500 0.039 0.000 2.732 169 R HA 0.306 4.645 4.340 -0.002 0.000 0.278 169 R C 1.526 177.744 176.300 -0.137 0.000 0.976 169 R CA -0.339 55.760 56.100 -0.001 0.000 0.963 169 R CB 1.219 31.552 30.300 0.056 0.000 1.150 169 R HN 0.797 nan 8.270 nan 0.000 0.478 170 G N 0.968 109.735 108.800 -0.054 0.000 2.469 170 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.220 170 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.220 170 G C 1.368 176.243 174.900 -0.041 0.000 1.136 170 G CA 1.171 46.224 45.100 -0.078 0.000 0.759 170 G HN 0.676 nan 8.290 nan 0.000 0.562 171 A N 1.254 124.061 122.820 -0.022 0.000 1.917 171 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 171 A C 2.098 179.701 177.584 0.032 0.000 1.182 171 A CA 2.212 54.250 52.037 0.002 0.000 0.633 171 A CB -0.514 18.479 19.000 -0.012 0.000 0.819 171 A HN 0.367 nan 8.150 nan 0.000 0.448 172 D N -0.436 119.932 120.400 -0.052 0.000 2.117 172 D HA -0.138 4.501 4.640 -0.002 0.000 0.197 172 D C 2.141 178.369 176.300 -0.121 0.000 0.987 172 D CA 1.780 55.724 54.000 -0.095 0.000 0.829 172 D CB -0.557 40.158 40.800 -0.141 0.000 0.961 172 D HN 0.444 nan 8.370 nan 0.000 0.460 173 V N 0.065 119.857 119.914 -0.204 0.000 2.427 173 V HA -0.202 3.917 4.120 -0.002 0.000 0.248 173 V C 2.139 178.370 176.094 0.229 0.000 1.051 173 V CA 1.211 63.484 62.300 -0.045 0.000 1.048 173 V CB -0.753 30.960 31.823 -0.182 0.000 0.666 173 V HN 0.023 nan 8.190 nan 0.000 0.456 174 F N 0.296 120.294 119.950 0.080 0.000 2.095 174 F HA -0.144 4.381 4.527 -0.003 0.000 0.298 174 F C 2.026 177.941 175.800 0.192 0.000 1.104 174 F CA 2.419 60.518 58.000 0.165 0.000 1.232 174 F CB -0.326 38.636 39.000 -0.064 0.000 0.987 174 F HN 0.263 nan 8.300 nan 0.000 0.475 175 L N 0.303 121.659 121.223 0.222 0.000 2.012 175 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 175 L C 2.172 179.055 176.870 0.021 0.000 1.073 175 L CA 1.843 56.750 54.840 0.111 0.000 0.748 175 L CB -0.987 41.126 42.059 0.090 0.000 0.891 175 L HN 0.222 nan 8.230 nan 0.000 0.431 176 L N -2.472 118.768 121.223 0.030 0.000 2.044 176 L HA -0.192 4.147 4.340 -0.002 0.000 0.205 176 L C 2.377 179.221 176.870 -0.043 0.000 1.075 176 L CA 1.188 56.021 54.840 -0.011 0.000 0.747 176 L CB -0.568 41.438 42.059 -0.088 0.000 0.903 176 L HN 0.146 nan 8.230 nan 0.000 0.435 177 F N 0.092 120.011 119.950 -0.051 0.000 2.206 177 F HA -0.138 4.388 4.527 -0.001 0.000 0.298 177 F C 2.422 178.061 175.800 -0.268 0.000 1.090 177 F CA 1.300 59.175 58.000 -0.209 0.000 1.323 177 F CB -0.381 38.469 39.000 -0.250 0.000 1.028 177 F HN 0.122 nan 8.300 nan 0.000 0.492 178 N N 0.501 119.227 118.700 0.044 0.000 2.166 178 N HA -0.199 4.540 4.740 -0.002 0.000 0.186 178 N C 1.832 177.271 175.510 -0.118 0.000 1.019 178 N CA 1.090 54.096 53.050 -0.073 0.000 0.856 178 N CB -0.073 38.053 38.487 -0.602 0.000 0.993 178 N HN -0.142 nan 8.380 nan 0.000 0.426 179 K N 0.072 120.397 120.400 -0.125 0.000 1.991 179 K HA -0.181 4.138 4.320 -0.002 0.000 0.212 179 K C 1.954 178.431 176.600 -0.205 0.000 1.049 179 K CA 1.462 57.669 56.287 -0.132 0.000 0.932 179 K CB -1.264 31.183 32.500 -0.089 0.000 0.717 179 K HN 0.360 nan 8.250 nan 0.000 0.441 180 Y N -0.003 119.999 120.300 -0.497 0.000 2.151 180 Y HA -0.288 4.260 4.550 -0.003 0.000 0.284 180 Y C 1.859 177.407 175.900 -0.586 0.000 1.166 180 Y CA 2.050 59.694 58.100 -0.760 0.000 1.163 180 Y CB -0.626 36.861 38.460 -1.622 0.000 0.974 180 Y HN 0.237 nan 8.280 nan 0.000 0.511 181 Y N -0.756 119.232 120.300 -0.520 0.000 2.293 181 Y HA -0.204 4.345 4.550 -0.002 0.000 0.291 181 Y C 2.547 178.129 175.900 -0.530 0.000 1.137 181 Y CA 1.222 58.940 58.100 -0.636 0.000 1.202 181 Y CB -0.401 37.728 38.460 -0.552 0.000 0.990 181 Y HN 0.067 nan 8.280 nan 0.000 0.537 182 T N 0.554 114.959 114.554 -0.248 0.000 2.737 182 T HA -0.176 4.172 4.350 -0.002 0.000 0.265 182 T C 1.861 176.384 174.700 -0.295 0.000 1.038 182 T CA 1.530 63.485 62.100 -0.242 0.000 1.144 182 T CB -0.415 68.347 68.868 -0.177 0.000 0.866 182 T HN 0.230 nan 8.240 nan 0.000 0.434 183 I N 0.671 121.053 120.570 -0.313 0.000 2.179 183 I HA -0.193 3.976 4.170 -0.002 0.000 0.242 183 I C 2.519 178.400 176.117 -0.394 0.000 1.088 183 I CA 0.989 62.096 61.300 -0.322 0.000 1.357 183 I CB -0.323 37.534 38.000 -0.237 0.000 1.051 183 I HN 0.174 nan 8.210 nan 0.000 0.409 184 M N 0.208 119.511 119.600 -0.494 0.000 2.106 184 M HA -0.221 4.257 4.480 -0.002 0.000 0.259 184 M C 2.375 178.393 176.300 -0.469 0.000 1.068 184 M CA 1.795 56.765 55.300 -0.550 0.000 1.100 184 M CB -1.222 30.990 32.600 -0.646 0.000 1.351 184 M HN 0.165 nan 8.290 nan 0.000 0.404 185 R N -0.833 119.404 120.500 -0.438 0.000 2.096 185 R HA -0.083 4.256 4.340 -0.002 0.000 0.235 185 R C 2.220 178.339 176.300 -0.301 0.000 1.127 185 R CA 0.958 56.787 56.100 -0.452 0.000 0.968 185 R CB -0.176 29.767 30.300 -0.595 0.000 0.861 185 R HN 0.394 nan 8.270 nan 0.000 0.440 186 R N 0.596 120.901 120.500 -0.324 0.000 2.092 186 R HA -0.059 4.279 4.340 -0.002 0.000 0.231 186 R C 2.317 178.355 176.300 -0.437 0.000 1.119 186 R CA 0.963 56.866 56.100 -0.329 0.000 0.970 186 R CB -0.463 29.633 30.300 -0.339 0.000 0.864 186 R HN 0.274 nan 8.270 nan 0.000 0.440 187 L N 0.541 121.468 121.223 -0.493 0.000 2.056 187 L HA -0.097 4.242 4.340 -0.002 0.000 0.207 187 L C 2.476 179.120 176.870 -0.378 0.000 1.078 187 L CA 1.041 55.542 54.840 -0.565 0.000 0.749 187 L CB -0.409 41.325 42.059 -0.543 0.000 0.901 187 L HN 0.069 nan 8.230 nan 0.000 0.433 188 I N -0.294 120.085 120.570 -0.317 0.000 2.226 188 I HA -0.315 3.853 4.170 -0.002 0.000 0.245 188 I C 2.321 178.380 176.117 -0.098 0.000 1.100 188 I CA 1.468 62.648 61.300 -0.200 0.000 1.374 188 I CB -0.221 37.640 38.000 -0.230 0.000 1.057 188 I HN 0.238 nan 8.210 nan 0.000 0.413 189 L N -0.459 120.697 121.223 -0.112 0.000 2.127 189 L HA -0.080 4.259 4.340 -0.002 0.000 0.203 189 L C 2.593 179.369 176.870 -0.157 0.000 1.080 189 L CA 1.099 55.893 54.840 -0.077 0.000 0.768 189 L CB -0.786 41.252 42.059 -0.035 0.000 0.924 189 L HN 0.181 nan 8.230 nan 0.000 0.444 190 T N -1.020 113.344 114.554 -0.316 0.000 2.777 190 T HA -0.108 4.241 4.350 -0.002 0.000 0.266 190 T C 0.775 175.244 174.700 -0.385 0.000 1.040 190 T CA 1.229 63.059 62.100 -0.450 0.000 1.141 190 T CB -0.194 68.221 68.868 -0.755 0.000 0.868 190 T HN 0.113 nan 8.240 nan 0.000 0.444 191 Y N 0.544 120.756 120.300 -0.148 0.000 2.564 191 Y HA 0.392 4.941 4.550 -0.002 0.000 0.347 191 Y C 0.734 176.588 175.900 -0.076 0.000 1.284 191 Y CA -1.206 56.828 58.100 -0.111 0.000 1.449 191 Y CB 0.879 39.261 38.460 -0.130 0.000 1.606 191 Y HN -0.233 nan 8.280 nan 0.000 0.594 192 T N 2.503 117.142 114.554 0.142 0.000 3.327 192 T HA 0.345 4.694 4.350 -0.002 0.000 0.373 192 T C -0.616 174.180 174.700 0.159 0.000 1.589 192 T CA -0.523 61.636 62.100 0.098 0.000 1.497 192 T CB -0.647 68.231 68.868 0.017 0.000 1.032 192 T HN 0.238 nan 8.240 nan 0.000 0.640 193 L N 1.917 123.215 121.223 0.125 0.000 2.416 193 L HA 0.360 4.699 4.340 -0.002 0.000 0.272 193 L C 0.846 177.836 176.870 0.202 0.000 1.161 193 L CA -0.424 54.496 54.840 0.134 0.000 0.845 193 L CB 0.445 42.543 42.059 0.065 0.000 1.119 193 L HN 0.413 nan 8.230 nan 0.000 0.464 194 E N 3.441 123.756 120.200 0.192 0.000 2.314 194 E HA 0.271 4.620 4.350 -0.002 0.000 0.262 194 E C -2.277 174.464 176.600 0.235 0.000 1.093 194 E CA -1.587 54.916 56.400 0.172 0.000 0.908 194 E CB 0.539 30.285 29.700 0.077 0.000 1.091 194 E HN 0.364 nan 8.360 nan 0.000 0.425 195 P HA -0.026 nan 4.420 nan 0.000 0.269 195 P C -0.686 176.626 177.300 0.021 0.000 1.215 195 P CA 0.203 63.282 63.100 -0.035 0.000 0.780 195 P CB 0.785 32.359 31.700 -0.209 0.000 0.898 196 A N 1.985 124.818 122.820 0.021 0.000 2.197 196 A HA 0.277 4.596 4.320 -0.002 0.000 0.210 196 A C 1.742 179.308 177.584 -0.030 0.000 1.180 196 A CA 1.307 53.346 52.037 0.003 0.000 0.846 196 A CB -0.881 18.127 19.000 0.012 0.000 0.884 196 A HN 0.586 nan 8.150 nan 0.000 0.487 197 G N 0.428 109.203 108.800 -0.042 0.000 2.542 197 G HA2 0.248 4.206 3.960 -0.002 0.000 0.211 197 G HA3 0.248 4.206 3.960 -0.002 0.000 0.211 197 G C 1.134 176.014 174.900 -0.033 0.000 1.702 197 G CA 0.820 45.898 45.100 -0.037 0.000 0.935 197 G HN 0.789 nan 8.290 nan 0.000 0.509 204 L N 0.124 121.344 121.223 -0.005 0.000 2.042 204 L HA 0.189 4.528 4.340 -0.002 0.000 0.210 204 L C 0.629 177.487 176.870 -0.019 0.000 1.076 204 L CA 2.473 57.287 54.840 -0.043 0.000 0.749 204 L CB 0.110 42.098 42.059 -0.117 0.000 0.893 204 L HN 0.716 nan 8.230 nan 0.000 0.432 205 D N -2.891 117.537 120.400 0.047 0.000 2.769 205 D HA 0.013 4.651 4.640 -0.002 0.000 0.219 205 D C -0.161 176.151 176.300 0.020 0.000 1.245 205 D CA -0.335 53.728 54.000 0.106 0.000 0.801 205 D CB 1.248 42.253 40.800 0.342 0.000 1.598 205 D HN -0.148 nan 8.370 nan 0.000 0.485 206 D N 0.967 121.313 120.400 -0.090 0.000 2.191 206 D HA -0.178 4.460 4.640 -0.002 0.000 0.195 206 D C 0.921 176.955 176.300 -0.443 0.000 1.003 206 D CA 1.786 55.580 54.000 -0.344 0.000 0.867 206 D CB 0.128 40.561 40.800 -0.611 0.000 0.926 206 D HN 0.562 nan 8.370 nan 0.000 0.450 207 H N -3.339 115.710 119.070 -0.035 0.000 2.916 207 H HA 0.264 4.818 4.556 -0.002 0.000 0.229 207 H C -0.098 175.079 175.328 -0.252 0.000 0.917 207 H CA -0.296 55.615 56.048 -0.229 0.000 1.048 207 H CB 0.749 30.172 29.762 -0.565 0.000 1.417 207 H HN -0.062 nan 8.280 nan 0.000 0.445 208 F N -0.962 119.225 119.950 0.396 0.000 2.561 208 F HA 0.346 4.871 4.527 -0.003 0.000 0.321 208 F C 0.806 176.819 175.800 0.354 0.000 1.065 208 F CA -0.659 57.538 58.000 0.328 0.000 0.934 208 F CB 2.116 41.197 39.000 0.135 0.000 1.215 208 F HN 0.079 nan 8.300 nan 0.000 0.471 209 H N 0.224 119.564 119.070 0.450 0.000 2.998 209 H HA 0.289 4.843 4.556 -0.003 0.000 0.223 209 H C 1.583 177.082 175.328 0.284 0.000 0.906 209 H CA 0.267 56.566 56.048 0.418 0.000 1.014 209 H CB 0.476 30.489 29.762 0.419 0.000 1.389 209 H HN 0.619 nan 8.280 nan 0.000 0.467 210 L N 1.375 122.844 121.223 0.410 0.000 2.079 210 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 210 L C 2.297 179.093 176.870 -0.124 0.000 1.081 210 L CA 1.410 56.316 54.840 0.109 0.000 0.752 210 L CB -0.142 41.980 42.059 0.105 0.000 0.896 210 L HN 0.275 nan 8.230 nan 0.000 0.433 211 V N -2.555 117.138 119.914 -0.368 0.000 2.317 211 V HA -0.371 3.747 4.120 -0.002 0.000 0.251 211 V C 2.040 177.788 176.094 -0.577 0.000 1.065 211 V CA 1.982 63.781 62.300 -0.835 0.000 1.049 211 V CB -1.466 29.536 31.823 -1.367 0.000 0.651 211 V HN 0.376 nan 8.190 nan 0.000 0.450 212 Y N -0.193 120.030 120.300 -0.128 0.000 2.337 212 Y HA 0.130 4.679 4.550 -0.002 0.000 0.293 212 Y C 2.420 178.445 175.900 0.208 0.000 1.123 212 Y CA 1.020 59.063 58.100 -0.095 0.000 1.201 212 Y CB -0.353 37.960 38.460 -0.245 0.000 1.011 212 Y HN 0.148 nan 8.280 nan 0.000 0.545 213 I N -0.663 120.054 120.570 0.245 0.000 2.113 213 I HA -0.308 3.860 4.170 -0.002 0.000 0.238 213 I C 1.929 178.094 176.117 0.080 0.000 1.070 213 I CA 1.078 62.478 61.300 0.167 0.000 1.332 213 I CB -0.394 37.633 38.000 0.044 0.000 1.044 213 I HN 0.196 nan 8.210 nan 0.000 0.402 214 L N 0.807 122.013 121.223 -0.029 0.000 2.042 214 L HA -0.139 4.200 4.340 -0.002 0.000 0.210 214 L C 2.580 179.493 176.870 0.072 0.000 1.076 214 L CA 2.187 57.010 54.840 -0.028 0.000 0.749 214 L CB -1.909 40.044 42.059 -0.177 0.000 0.893 214 L HN 0.263 nan 8.230 nan 0.000 0.432 215 G N -1.557 107.319 108.800 0.127 0.000 2.421 215 G HA2 -0.185 3.773 3.960 -0.002 0.000 0.217 215 G HA3 -0.185 3.773 3.960 -0.002 0.000 0.217 215 G C 1.682 176.455 174.900 -0.212 0.000 1.143 215 G CA 1.000 46.115 45.100 0.025 0.000 0.784 215 G HN 0.533 nan 8.290 nan 0.000 0.541 216 S N 0.207 115.936 115.700 0.048 0.000 2.377 216 S HA -0.036 4.432 4.470 -0.002 0.000 0.223 216 S C 2.368 176.942 174.600 -0.043 0.000 1.030 216 S CA 1.406 59.568 58.200 -0.065 0.000 0.970 216 S CB -0.457 62.949 63.200 0.342 0.000 0.830 216 S HN 0.232 nan 8.310 nan 0.000 0.473 217 S N 1.853 117.562 115.700 0.014 0.000 2.370 217 S HA -0.213 4.256 4.470 -0.002 0.000 0.226 217 S C 2.137 176.697 174.600 -0.066 0.000 1.033 217 S CA 1.565 59.765 58.200 -0.001 0.000 1.011 217 S CB -0.689 62.505 63.200 -0.010 0.000 0.852 217 S HN 0.666 nan 8.310 nan 0.000 0.457 218 Q N -1.395 118.300 119.800 -0.174 0.000 2.248 218 Q HA -0.144 4.195 4.340 -0.002 0.000 0.208 218 Q C 0.841 176.726 176.000 -0.191 0.000 0.984 218 Q CA 1.243 56.889 55.803 -0.262 0.000 0.875 218 Q CB -0.095 28.336 28.738 -0.511 0.000 0.910 218 Q HN 0.692 nan 8.270 nan 0.000 0.433 219 W N 0.293 121.410 121.300 -0.306 0.000 2.870 219 W HA 0.124 4.783 4.660 -0.003 0.000 0.358 219 W C 1.614 178.050 176.519 -0.140 0.000 1.043 219 W CA -0.117 57.016 57.345 -0.353 0.000 1.692 219 W CB 0.000 28.988 29.460 -0.787 0.000 1.100 219 W HN 0.301 nan 8.180 nan 0.000 0.557 220 Q N -0.106 119.788 119.800 0.158 0.000 2.291 220 Q HA -0.113 4.226 4.340 -0.002 0.000 0.205 220 Q C 1.378 177.472 176.000 0.157 0.000 0.970 220 Q CA 1.349 57.276 55.803 0.207 0.000 0.876 220 Q CB -0.532 28.308 28.738 0.170 0.000 0.935 220 Q HN 0.270 nan 8.270 nan 0.000 0.455 221 L N 0.139 121.438 121.223 0.127 0.000 2.202 221 L HA 0.010 4.348 4.340 -0.002 0.000 0.205 221 L C 2.395 179.314 176.870 0.081 0.000 1.083 221 L CA 0.236 55.137 54.840 0.101 0.000 0.790 221 L CB -0.259 41.861 42.059 0.103 0.000 0.942 221 L HN 0.249 nan 8.230 nan 0.000 0.452 222 L N -0.409 120.865 121.223 0.085 0.000 2.079 222 L HA -0.234 4.104 4.340 -0.002 0.000 0.210 222 L C 1.623 178.510 176.870 0.028 0.000 1.081 222 L CA 1.189 56.047 54.840 0.030 0.000 0.752 222 L CB -0.648 41.391 42.059 -0.033 0.000 0.896 222 L HN 0.398 nan 8.230 nan 0.000 0.433 223 D N -0.689 119.768 120.400 0.094 0.000 4.334 223 D HA -0.372 4.267 4.640 -0.002 0.000 0.183 223 D C 1.406 177.727 176.300 0.036 0.000 0.667 223 D CA 2.417 56.475 54.000 0.098 0.000 1.106 223 D CB -0.929 39.907 40.800 0.061 0.000 0.544 223 D HN 0.210 nan 8.370 nan 0.000 0.458 224 A N -0.346 122.470 122.820 -0.006 0.000 2.066 224 A HA -0.024 4.295 4.320 -0.002 0.000 0.218 224 A C 2.081 179.627 177.584 -0.064 0.000 1.157 224 A CA 1.952 53.966 52.037 -0.039 0.000 0.670 224 A CB -0.320 18.659 19.000 -0.036 0.000 0.804 224 A HN 0.565 nan 8.150 nan 0.000 0.453 225 Q N -0.121 119.637 119.800 -0.069 0.000 2.319 225 Q HA 0.409 4.748 4.340 -0.002 0.000 0.202 225 Q C 0.692 176.576 176.000 -0.193 0.000 0.896 225 Q CA 0.072 55.813 55.803 -0.104 0.000 0.942 225 Q CB -0.045 28.647 28.738 -0.076 0.000 1.083 225 Q HN 0.568 nan 8.270 nan 0.000 0.510 226 A N 2.548 125.220 122.820 -0.247 0.000 2.598 226 A HA -0.044 4.275 4.320 -0.002 0.000 0.239 226 A C -1.474 175.749 177.584 -0.602 0.000 1.032 226 A CA -0.778 50.915 52.037 -0.573 0.000 0.760 226 A CB -0.027 18.721 19.000 -0.420 0.000 0.946 226 A HN 0.076 nan 8.150 nan 0.000 0.512 227 P HA -0.100 nan 4.420 nan 0.000 0.217 227 P C -0.127 176.854 177.300 -0.532 0.000 1.151 227 P CA 1.277 63.998 63.100 -0.632 0.000 0.849 227 P CB -0.043 31.087 31.700 -0.950 0.000 0.787 228 L N -2.515 118.286 121.223 -0.703 0.000 2.371 228 L HA 0.413 4.751 4.340 -0.002 0.000 0.262 228 L C 0.061 176.888 176.870 -0.073 0.000 1.006 228 L CA -1.317 53.347 54.840 -0.294 0.000 0.818 228 L CB 1.559 43.536 42.059 -0.137 0.000 1.354 228 L HN -0.292 nan 8.230 nan 0.000 0.415 229 Q N 1.011 120.767 119.800 -0.072 0.000 2.221 229 Q HA 0.316 4.655 4.340 -0.002 0.000 0.242 229 Q C -1.818 173.972 176.000 -0.350 0.000 0.940 229 Q CA -2.099 53.577 55.803 -0.211 0.000 0.896 229 Q CB 1.268 29.858 28.738 -0.246 0.000 1.226 229 Q HN 0.244 nan 8.270 nan 0.000 0.463 230 P HA -0.256 nan 4.420 nan 0.000 0.218 230 P C 0.947 177.998 177.300 -0.416 0.000 1.154 230 P CA 1.974 64.463 63.100 -1.019 0.000 0.872 230 P CB 0.126 31.164 31.700 -1.103 0.000 0.790 231 R N 0.217 120.515 120.500 -0.335 0.000 2.235 231 R HA -0.039 4.299 4.340 -0.002 0.000 0.213 231 R C 1.445 177.647 176.300 -0.164 0.000 1.059 231 R CA 1.278 57.233 56.100 -0.242 0.000 0.997 231 R CB -0.792 29.377 30.300 -0.218 0.000 0.884 231 R HN 0.222 nan 8.270 nan 0.000 0.462 232 E N 1.159 121.292 120.200 -0.111 0.000 2.489 232 E HA -0.006 4.342 4.350 -0.002 0.000 0.193 232 E C 1.440 178.051 176.600 0.018 0.000 1.057 232 E CA 0.272 56.647 56.400 -0.042 0.000 0.866 232 E CB 0.134 29.819 29.700 -0.025 0.000 0.916 232 E HN 0.559 nan 8.360 nan 0.000 0.500 233 I N -1.922 118.671 120.570 0.038 0.000 3.001 233 I HA -0.132 4.036 4.170 -0.002 0.000 0.268 233 I C 1.724 177.816 176.117 -0.042 0.000 1.267 233 I CA 1.040 62.404 61.300 0.106 0.000 1.472 233 I CB -0.248 37.907 38.000 0.258 0.000 1.089 233 I HN -0.004 nan 8.210 nan 0.000 0.468 234 L N 0.720 121.861 121.223 -0.135 0.000 2.622 234 L HA 0.015 4.354 4.340 -0.002 0.000 0.233 234 L C 0.276 177.103 176.870 -0.071 0.000 1.156 234 L CA 0.536 55.250 54.840 -0.210 0.000 0.866 234 L CB -0.744 41.205 42.059 -0.184 0.000 0.980 234 L HN 0.349 nan 8.230 nan 0.000 0.448 235 D N -0.213 120.181 120.400 -0.009 0.000 2.373 235 D HA 0.084 4.723 4.640 -0.002 0.000 0.227 235 D C 1.060 177.403 176.300 0.072 0.000 1.091 235 D CA -0.239 53.782 54.000 0.035 0.000 0.840 235 D CB 1.202 42.025 40.800 0.039 0.000 1.060 235 D HN -0.159 nan 8.370 nan 0.000 0.502 236 K N 1.528 121.974 120.400 0.078 0.000 2.103 236 K HA -0.165 4.153 4.320 -0.002 0.000 0.207 236 K C 1.709 178.371 176.600 0.103 0.000 1.048 236 K CA 1.716 58.065 56.287 0.102 0.000 0.930 236 K CB 0.133 32.694 32.500 0.101 0.000 0.716 236 K HN 0.492 nan 8.250 nan 0.000 0.444 237 S N -0.395 115.357 115.700 0.086 0.000 2.470 237 S HA 0.039 4.508 4.470 -0.002 0.000 0.222 237 S C 1.908 176.562 174.600 0.091 0.000 1.024 237 S CA 0.032 58.278 58.200 0.077 0.000 0.931 237 S CB -0.150 63.083 63.200 0.055 0.000 0.791 237 S HN 0.208 nan 8.310 nan 0.000 0.513 238 L N 1.148 122.440 121.223 0.115 0.000 2.027 238 L HA -0.032 4.306 4.340 -0.002 0.000 0.206 238 L C 2.688 179.709 176.870 0.252 0.000 1.074 238 L CA 1.040 55.984 54.840 0.173 0.000 0.745 238 L CB -0.572 41.592 42.059 0.175 0.000 0.898 238 L HN 0.224 nan 8.230 nan 0.000 0.433 239 V N -0.049 120.000 119.914 0.226 0.000 2.282 239 V HA -0.386 3.733 4.120 -0.002 0.000 0.249 239 V C 2.667 178.881 176.094 0.201 0.000 1.057 239 V CA 2.226 64.676 62.300 0.250 0.000 1.032 239 V CB -0.597 31.358 31.823 0.219 0.000 0.645 239 V HN 0.466 nan 8.190 nan 0.000 0.447 240 R N -0.039 120.546 120.500 0.141 0.000 2.134 240 R HA -0.255 4.084 4.340 -0.002 0.000 0.248 240 R C 2.292 178.623 176.300 0.051 0.000 1.143 240 R CA 2.380 58.535 56.100 0.093 0.000 0.957 240 R CB -0.380 29.961 30.300 0.068 0.000 0.867 240 R HN 0.616 nan 8.270 nan 0.000 0.441 241 E N -1.262 118.950 120.200 0.019 0.000 2.110 241 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 241 E C 0.958 177.388 176.600 -0.284 0.000 0.988 241 E CA 1.348 57.651 56.400 -0.161 0.000 0.804 241 E CB 0.054 29.593 29.700 -0.268 0.000 0.745 241 E HN 0.529 nan 8.360 nan 0.000 0.458 242 Y N 0.112 120.474 120.300 0.103 0.000 2.555 242 Y HA 0.090 4.639 4.550 -0.001 0.000 0.259 242 Y C 1.760 177.692 175.900 0.053 0.000 1.179 242 Y CA -0.170 57.996 58.100 0.111 0.000 1.230 242 Y CB 0.396 39.007 38.460 0.252 0.000 1.146 242 Y HN -0.027 nan 8.280 nan 0.000 0.526 243 K N -0.834 119.653 120.400 0.144 0.000 2.288 243 K HA -0.097 4.222 4.320 -0.002 0.000 0.201 243 K C 0.408 177.038 176.600 0.051 0.000 1.048 243 K CA 1.644 57.990 56.287 0.098 0.000 0.956 243 K CB 0.017 32.574 32.500 0.094 0.000 0.746 243 K HN 0.070 nan 8.250 nan 0.000 0.461 244 D N 0.748 121.168 120.400 0.032 0.000 2.355 244 D HA -0.062 4.577 4.640 -0.002 0.000 0.218 244 D C 1.269 177.595 176.300 0.043 0.000 1.004 244 D CA 1.097 55.111 54.000 0.023 0.000 0.880 244 D CB 0.748 41.539 40.800 -0.014 0.000 0.911 244 D HN 0.440 nan 8.370 nan 0.000 0.528 245 T N -2.074 112.479 114.554 -0.002 0.000 3.041 245 T HA 0.103 4.452 4.350 -0.002 0.000 0.276 245 T C -0.283 174.239 174.700 -0.296 0.000 0.948 245 T CA -0.446 61.556 62.100 -0.164 0.000 0.885 245 T CB 0.060 68.856 68.868 -0.119 0.000 1.175 245 T HN -0.041 nan 8.240 nan 0.000 0.529 246 N N -0.271 118.295 118.700 -0.223 0.000 2.371 246 N HA 0.439 5.178 4.740 -0.002 0.000 0.291 246 N C -0.000 175.337 175.510 -0.287 0.000 1.053 246 N CA -0.689 52.071 53.050 -0.483 0.000 0.870 246 N CB 0.855 38.837 38.487 -0.841 0.000 1.503 246 N HN -0.007 nan 8.380 nan 0.000 0.485 247 F N 1.137 120.983 119.950 -0.173 0.000 2.186 247 F HA -0.084 4.441 4.527 -0.003 0.000 0.299 247 F C 1.480 177.142 175.800 -0.229 0.000 1.090 247 F CA 0.687 58.554 58.000 -0.222 0.000 1.307 247 F CB -0.073 38.765 39.000 -0.270 0.000 1.019 247 F HN 0.610 nan 8.300 nan 0.000 0.489 248 Y N -0.066 120.185 120.300 -0.083 0.000 2.181 248 Y HA -0.312 4.238 4.550 -0.002 0.000 0.288 248 Y C 2.529 178.531 175.900 0.171 0.000 1.146 248 Y CA 1.523 59.666 58.100 0.073 0.000 1.164 248 Y CB -0.511 37.964 38.460 0.025 0.000 0.982 248 Y HN 0.043 nan 8.280 nan 0.000 0.515 249 C N -0.529 118.948 119.300 0.294 0.000 2.432 249 C HA -0.174 4.285 4.460 -0.002 0.000 0.280 249 C C 2.599 177.708 174.990 0.198 0.000 1.353 249 C CA 1.081 60.271 59.018 0.287 0.000 1.766 249 C CB -1.171 26.736 27.740 0.280 0.000 1.924 249 C HN 0.590 nan 8.230 nan 0.000 0.509 250 Q N 0.698 120.558 119.800 0.100 0.000 2.079 250 Q HA -0.084 4.255 4.340 -0.002 0.000 0.200 250 Q C 2.353 178.362 176.000 0.015 0.000 0.974 250 Q CA 1.812 57.635 55.803 0.034 0.000 0.840 250 Q CB -0.307 28.420 28.738 -0.017 0.000 0.898 250 Q HN 0.730 nan 8.270 nan 0.000 0.430 251 G N 0.419 109.189 108.800 -0.051 0.000 2.408 251 G HA2 -0.144 3.814 3.960 -0.002 0.000 0.215 251 G HA3 -0.144 3.814 3.960 -0.002 0.000 0.215 251 G C 1.331 176.453 174.900 0.370 0.000 1.156 251 G CA 0.287 45.398 45.100 0.017 0.000 0.793 251 G HN 0.235 nan 8.290 nan 0.000 0.535 252 I N 1.506 122.311 120.570 0.391 0.000 2.353 252 I HA -0.102 4.067 4.170 -0.002 0.000 0.248 252 I C 2.324 178.662 176.117 0.369 0.000 1.119 252 I CA 1.217 62.776 61.300 0.432 0.000 1.417 252 I CB -1.083 37.159 38.000 0.403 0.000 1.078 252 I HN 0.245 nan 8.210 nan 0.000 0.421 253 N N 0.886 119.767 118.700 0.300 0.000 2.244 253 N HA -0.225 4.514 4.740 -0.002 0.000 0.183 253 N C 1.929 177.602 175.510 0.272 0.000 1.016 253 N CA 0.835 54.036 53.050 0.253 0.000 0.866 253 N CB -0.224 38.386 38.487 0.205 0.000 0.980 253 N HN 0.102 nan 8.380 nan 0.000 0.430 254 F N 1.520 121.540 119.950 0.116 0.000 2.069 254 F HA -0.083 4.443 4.527 -0.003 0.000 0.298 254 F C 1.846 177.717 175.800 0.118 0.000 1.113 254 F CA 1.337 59.397 58.000 0.099 0.000 1.214 254 F CB -0.677 38.382 39.000 0.097 0.000 0.978 254 F HN 0.071 nan 8.300 nan 0.000 0.474 255 I N 0.628 121.261 120.570 0.106 0.000 2.113 255 I HA -0.474 3.695 4.170 -0.002 0.000 0.242 255 I C 1.963 178.043 176.117 -0.063 0.000 1.057 255 I CA 1.920 63.203 61.300 -0.028 0.000 1.314 255 I CB -0.798 37.297 38.000 0.159 0.000 1.022 255 I HN 0.232 nan 8.210 nan 0.000 0.408 256 N N 0.522 119.291 118.700 0.114 0.000 2.381 256 N HA -0.158 4.581 4.740 -0.002 0.000 0.182 256 N C 1.619 177.146 175.510 0.029 0.000 1.025 256 N CA 1.080 54.206 53.050 0.128 0.000 0.888 256 N CB -0.233 38.370 38.487 0.194 0.000 0.965 256 N HN 0.527 nan 8.380 nan 0.000 0.438 257 E N -0.447 119.739 120.200 -0.022 0.000 2.318 257 E HA 0.075 4.423 4.350 -0.002 0.000 0.193 257 E C 1.051 177.572 176.600 -0.132 0.000 0.998 257 E CA 0.172 56.546 56.400 -0.042 0.000 0.859 257 E CB 0.492 30.196 29.700 0.008 0.000 0.812 257 E HN 0.011 nan 8.360 nan 0.000 0.492 258 V N 0.601 120.361 119.914 -0.256 0.000 3.645 258 V HA 0.085 4.203 4.120 -0.002 0.000 0.275 258 V C -0.096 175.849 176.094 -0.248 0.000 1.356 258 V CA 0.360 62.483 62.300 -0.294 0.000 1.051 258 V CB 0.387 31.890 31.823 -0.534 0.000 0.828 258 V HN -0.009 nan 8.190 nan 0.000 0.441 259 K N -0.603 119.626 120.400 -0.286 0.000 2.259 259 K HA 0.493 4.812 4.320 -0.002 0.000 0.249 259 K C 0.402 176.897 176.600 -0.174 0.000 0.942 259 K CA -0.759 55.325 56.287 -0.339 0.000 0.816 259 K CB 2.244 34.281 32.500 -0.773 0.000 1.155 259 K HN -0.097 nan 8.250 nan 0.000 0.428 260 M N 0.743 120.294 119.600 -0.082 0.000 2.171 260 M HA -0.011 4.467 4.480 -0.002 0.000 0.260 260 M C 1.381 177.739 176.300 0.096 0.000 1.087 260 M CA 1.156 56.463 55.300 0.011 0.000 1.154 260 M CB -0.620 31.983 32.600 0.006 0.000 1.331 260 M HN 0.899 nan 8.290 nan 0.000 0.431 261 G N 1.411 110.307 108.800 0.160 0.000 2.647 261 G HA2 0.176 4.135 3.960 -0.002 0.000 0.271 261 G HA3 0.176 4.135 3.960 -0.002 0.000 0.271 261 G C -2.333 172.645 174.900 0.131 0.000 1.300 261 G CA -0.719 44.465 45.100 0.139 0.000 0.997 261 G HN 0.179 nan 8.290 nan 0.000 0.533 262 P HA -0.008 nan 4.420 nan 0.000 0.267 262 P C 0.348 177.480 177.300 -0.280 0.000 1.200 262 P CA -0.264 62.813 63.100 -0.039 0.000 0.772 262 P CB 0.708 32.376 31.700 -0.053 0.000 0.855 263 F N 2.059 121.804 119.950 -0.341 0.000 2.095 263 F HA -0.200 4.326 4.527 -0.003 0.000 0.298 263 F C 2.421 177.930 175.800 -0.485 0.000 1.104 263 F CA 1.899 59.597 58.000 -0.504 0.000 1.232 263 F CB -0.136 38.834 39.000 -0.050 0.000 0.987 263 F HN 0.432 nan 8.300 nan 0.000 0.475 264 E N 0.019 120.061 120.200 -0.263 0.000 2.160 264 E HA -0.282 4.066 4.350 -0.002 0.000 0.195 264 E C 1.806 178.177 176.600 -0.382 0.000 0.991 264 E CA 1.616 57.680 56.400 -0.559 0.000 0.810 264 E CB -0.023 29.010 29.700 -1.112 0.000 0.742 264 E HN 0.709 nan 8.360 nan 0.000 0.466 265 E N -0.584 119.407 120.200 -0.347 0.000 2.216 265 E HA -0.146 4.203 4.350 -0.002 0.000 0.192 265 E C 2.020 178.508 176.600 -0.187 0.000 0.973 265 E CA 1.314 57.577 56.400 -0.228 0.000 0.851 265 E CB -0.740 28.870 29.700 -0.149 0.000 0.804 265 E HN 0.530 nan 8.360 nan 0.000 0.477 266 H N -0.012 118.943 119.070 -0.192 0.000 2.428 266 H HA 0.232 4.787 4.556 -0.002 0.000 0.296 266 H C 0.073 175.238 175.328 -0.270 0.000 1.062 266 H CA 0.962 56.883 56.048 -0.212 0.000 1.350 266 H CB 0.188 29.830 29.762 -0.200 0.000 1.403 266 H HN 0.029 nan 8.280 nan 0.000 0.533 267 S N 2.676 118.176 115.700 -0.332 0.000 2.112 267 S HA 0.182 4.650 4.470 -0.002 0.000 0.151 267 S C -2.041 172.477 174.600 -0.136 0.000 1.723 267 S CA -0.999 57.034 58.200 -0.278 0.000 1.263 267 S CB 1.777 64.686 63.200 -0.486 0.000 1.194 267 S HN 0.313 nan 8.310 nan 0.000 0.419 268 P HA 0.034 nan 4.420 nan 0.000 0.220 268 P C 1.323 178.703 177.300 0.134 0.000 1.152 268 P CA 0.593 63.726 63.100 0.055 0.000 0.812 268 P CB 0.046 31.746 31.700 -0.000 0.000 0.792 269 I N -0.597 120.014 120.570 0.068 0.000 2.226 269 I HA -0.214 3.955 4.170 -0.002 0.000 0.245 269 I C 2.485 178.657 176.117 0.092 0.000 1.100 269 I CA 1.326 62.664 61.300 0.063 0.000 1.374 269 I CB -0.690 37.321 38.000 0.019 0.000 1.057 269 I HN -0.152 nan 8.210 nan 0.000 0.413 270 L N -0.939 120.358 121.223 0.123 0.000 2.217 270 L HA -0.189 4.149 4.340 -0.002 0.000 0.211 270 L C 2.572 179.647 176.870 0.342 0.000 1.107 270 L CA 0.946 55.907 54.840 0.202 0.000 0.783 270 L CB -0.578 41.638 42.059 0.262 0.000 0.919 270 L HN 0.219 nan 8.230 nan 0.000 0.442 271 Y N 1.057 121.548 120.300 0.317 0.000 2.133 271 Y HA -0.321 4.227 4.550 -0.002 0.000 0.287 271 Y C 2.555 178.514 175.900 0.097 0.000 1.134 271 Y CA 2.070 60.320 58.100 0.250 0.000 1.133 271 Y CB -0.201 38.401 38.460 0.237 0.000 0.987 271 Y HN 0.267 nan 8.280 nan 0.000 0.502 272 D N 0.295 120.804 120.400 0.182 0.000 2.104 272 D HA -0.240 4.399 4.640 -0.002 0.000 0.194 272 D C 2.178 178.456 176.300 -0.037 0.000 0.994 272 D CA 2.151 56.188 54.000 0.063 0.000 0.830 272 D CB -0.385 40.471 40.800 0.094 0.000 0.959 272 D HN 0.527 nan 8.370 nan 0.000 0.452 273 I N 1.237 121.806 120.570 -0.001 0.000 2.151 273 I HA -0.310 3.859 4.170 -0.002 0.000 0.243 273 I C 2.793 178.847 176.117 -0.105 0.000 1.080 273 I CA 1.456 62.743 61.300 -0.021 0.000 1.339 273 I CB -0.371 37.657 38.000 0.045 0.000 1.039 273 I HN 0.049 nan 8.210 nan 0.000 0.409 274 A N -0.145 122.595 122.820 -0.134 0.000 1.933 274 A HA -0.132 4.187 4.320 -0.002 0.000 0.218 274 A C 2.237 179.646 177.584 -0.291 0.000 1.175 274 A CA 1.664 53.564 52.037 -0.228 0.000 0.628 274 A CB -0.680 18.178 19.000 -0.237 0.000 0.814 274 A HN 0.300 nan 8.150 nan 0.000 0.444 275 V N -1.481 118.241 119.914 -0.319 0.000 3.608 275 V HA 0.040 4.159 4.120 -0.002 0.000 0.269 275 V C 1.772 177.753 176.094 -0.189 0.000 1.245 275 V CA 1.826 63.943 62.300 -0.305 0.000 1.138 275 V CB 0.230 31.789 31.823 -0.440 0.000 0.841 275 V HN 0.592 nan 8.190 nan 0.000 0.451 276 T N -1.460 112.998 114.554 -0.160 0.000 3.051 276 T HA 0.202 4.551 4.350 -0.002 0.000 0.254 276 T C 0.279 174.919 174.700 -0.100 0.000 0.916 276 T CA 0.173 62.211 62.100 -0.104 0.000 0.894 276 T CB 0.929 69.757 68.868 -0.066 0.000 1.251 276 T HN 0.046 nan 8.240 nan 0.000 0.517 277 V N 4.172 124.009 119.914 -0.128 0.000 2.293 277 V HA 0.319 4.438 4.120 -0.002 0.000 0.275 277 V C -2.022 173.947 176.094 -0.208 0.000 1.021 277 V CA -1.500 60.725 62.300 -0.125 0.000 0.815 277 V CB 1.322 33.094 31.823 -0.085 0.000 1.025 277 V HN 0.138 nan 8.190 nan 0.000 0.448 278 P HA 0.088 nan 4.420 nan 0.000 0.227 278 P C 0.432 177.560 177.300 -0.287 0.000 1.161 278 P CA 0.633 63.595 63.100 -0.230 0.000 0.788 278 P CB 0.380 31.989 31.700 -0.152 0.000 0.822 279 R N -1.552 118.805 120.500 -0.238 0.000 2.562 279 R HA 0.224 4.562 4.340 -0.002 0.000 0.298 279 R C 0.250 176.442 176.300 -0.179 0.000 0.961 279 R CA -0.660 55.316 56.100 -0.206 0.000 0.881 279 R CB 0.681 30.940 30.300 -0.069 0.000 1.159 279 R HN 0.031 nan 8.270 nan 0.000 0.450 280 W N 0.859 122.143 121.300 -0.027 0.000 2.331 280 W HA -0.270 4.391 4.660 0.001 0.000 0.291 280 W C 2.254 178.786 176.519 0.023 0.000 1.214 280 W CA 1.483 58.826 57.345 -0.003 0.000 1.228 280 W CB -0.031 29.456 29.460 0.046 0.000 1.135 280 W HN 0.606 nan 8.180 nan 0.000 0.537 281 S N -0.278 115.559 115.700 0.230 0.000 2.423 281 S HA -0.103 4.366 4.470 -0.002 0.000 0.231 281 S C 1.683 176.358 174.600 0.124 0.000 1.014 281 S CA 0.833 59.130 58.200 0.162 0.000 0.965 281 S CB -0.246 63.023 63.200 0.115 0.000 0.785 281 S HN 0.145 nan 8.310 nan 0.000 0.495 282 K N 1.247 121.698 120.400 0.085 0.000 2.116 282 K HA 0.205 4.524 4.320 -0.002 0.000 0.203 282 K C 2.233 178.882 176.600 0.082 0.000 1.052 282 K CA 0.805 57.128 56.287 0.059 0.000 0.952 282 K CB -0.963 31.544 32.500 0.011 0.000 0.729 282 K HN 0.348 nan 8.250 nan 0.000 0.446 283 V N 1.590 121.559 119.914 0.092 0.000 2.233 283 V HA -0.328 3.791 4.120 -0.002 0.000 0.247 283 V C 2.658 178.885 176.094 0.221 0.000 1.050 283 V CA 1.904 64.293 62.300 0.149 0.000 1.010 283 V CB -0.630 31.305 31.823 0.187 0.000 0.637 283 V HN 0.413 nan 8.190 nan 0.000 0.444 284 C N 0.641 120.090 119.300 0.248 0.000 2.388 284 C HA -0.247 4.212 4.460 -0.002 0.000 0.277 284 C C 2.977 178.073 174.990 0.176 0.000 1.210 284 C CA 2.139 61.291 59.018 0.224 0.000 1.743 284 C CB -1.072 26.780 27.740 0.185 0.000 2.047 284 C HN 0.686 nan 8.230 nan 0.000 0.458 285 K N 0.144 120.631 120.400 0.146 0.000 2.103 285 K HA -0.083 4.236 4.320 -0.002 0.000 0.207 285 K C 2.067 178.747 176.600 0.134 0.000 1.048 285 K CA 2.072 58.436 56.287 0.129 0.000 0.930 285 K CB -0.824 31.740 32.500 0.107 0.000 0.716 285 K HN 0.594 nan 8.250 nan 0.000 0.444 286 G N 1.899 110.777 108.800 0.131 0.000 2.446 286 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.217 286 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.217 286 G C 1.579 176.585 174.900 0.177 0.000 1.168 286 G CA 0.935 46.114 45.100 0.131 0.000 0.771 286 G HN 0.262 nan 8.290 nan 0.000 0.551 287 L N -0.209 121.144 121.223 0.216 0.000 2.131 287 L HA 0.005 4.344 4.340 -0.002 0.000 0.210 287 L C 2.884 179.968 176.870 0.356 0.000 1.092 287 L CA 0.387 55.412 54.840 0.308 0.000 0.759 287 L CB -0.297 41.961 42.059 0.331 0.000 0.903 287 L HN 0.200 nan 8.230 nan 0.000 0.435 288 L N -0.499 120.854 121.223 0.217 0.000 2.072 288 L HA -0.206 4.133 4.340 -0.002 0.000 0.205 288 L C 2.640 179.619 176.870 0.181 0.000 1.079 288 L CA 1.235 56.160 54.840 0.142 0.000 0.752 288 L CB -0.294 41.805 42.059 0.067 0.000 0.906 288 L HN 0.162 nan 8.230 nan 0.000 0.436 289 K N -0.203 120.301 120.400 0.173 0.000 2.057 289 K HA -0.224 4.095 4.320 -0.002 0.000 0.207 289 K C 2.156 178.859 176.600 0.171 0.000 1.049 289 K CA 1.571 57.950 56.287 0.153 0.000 0.931 289 K CB -0.079 32.496 32.500 0.126 0.000 0.714 289 K HN 0.154 nan 8.250 nan 0.000 0.440 290 M N -0.473 119.261 119.600 0.223 0.000 2.374 290 M HA -0.176 4.302 4.480 -0.002 0.000 0.264 290 M C 1.590 178.081 176.300 0.318 0.000 1.067 290 M CA 1.364 56.825 55.300 0.268 0.000 1.103 290 M CB -0.016 32.760 32.600 0.293 0.000 1.402 290 M HN 0.185 nan 8.290 nan 0.000 0.444 291 Y N 0.058 120.413 120.300 0.093 0.000 2.200 291 Y HA -0.175 4.373 4.550 -0.003 0.000 0.290 291 Y C 2.495 178.345 175.900 -0.082 0.000 1.137 291 Y CA 2.019 59.992 58.100 -0.212 0.000 1.163 291 Y CB -0.335 37.944 38.460 -0.302 0.000 0.988 291 Y HN 0.220 nan 8.280 nan 0.000 0.518 292 S N -1.068 114.703 115.700 0.119 0.000 2.383 292 S HA -0.179 4.290 4.470 -0.002 0.000 0.229 292 S C 1.963 176.566 174.600 0.004 0.000 1.030 292 S CA 1.481 59.709 58.200 0.047 0.000 1.002 292 S CB -0.461 62.785 63.200 0.076 0.000 0.829 292 S HN 0.285 nan 8.310 nan 0.000 0.467 293 V N 0.875 120.810 119.914 0.035 0.000 2.403 293 V HA 0.072 4.191 4.120 -0.002 0.000 0.239 293 V C 2.205 178.312 176.094 0.022 0.000 1.041 293 V CA 0.988 63.312 62.300 0.040 0.000 1.051 293 V CB -0.418 31.446 31.823 0.068 0.000 0.704 293 V HN 0.230 nan 8.190 nan 0.000 0.472 294 E N 0.054 120.274 120.200 0.033 0.000 2.347 294 E HA -0.070 4.279 4.350 -0.002 0.000 0.196 294 E C 1.713 178.276 176.600 -0.062 0.000 1.008 294 E CA 1.310 57.729 56.400 0.032 0.000 0.852 294 E CB 0.245 30.026 29.700 0.133 0.000 0.783 294 E HN 0.584 nan 8.360 nan 0.000 0.505 295 V N -2.097 117.682 119.914 -0.224 0.000 3.103 295 V HA 0.165 4.284 4.120 -0.002 0.000 0.229 295 V C 1.819 177.787 176.094 -0.210 0.000 1.304 295 V CA 0.509 62.618 62.300 -0.319 0.000 1.298 295 V CB 0.282 31.697 31.823 -0.680 0.000 1.093 295 V HN -0.100 nan 8.190 nan 0.000 0.489 296 E N 0.790 120.851 120.200 -0.232 0.000 2.208 296 E HA 0.004 4.352 4.350 -0.002 0.000 0.193 296 E C 1.937 178.566 176.600 0.047 0.000 0.988 296 E CA 1.304 57.669 56.400 -0.058 0.000 0.828 296 E CB 0.071 29.711 29.700 -0.099 0.000 0.763 296 E HN 0.652 nan 8.360 nan 0.000 0.478 297 K N -0.537 119.879 120.400 0.027 0.000 2.374 297 K HA 0.117 4.436 4.320 -0.002 0.000 0.202 297 K C -0.278 176.393 176.600 0.118 0.000 1.040 297 K CA -0.161 56.171 56.287 0.075 0.000 1.085 297 K CB 0.736 33.261 32.500 0.041 0.000 0.873 297 K HN -0.194 nan 8.250 nan 0.000 0.539 298 K N 1.538 121.993 120.400 0.091 0.000 2.292 298 K HA 0.027 4.345 4.320 -0.002 0.000 0.290 298 K C 0.682 177.368 176.600 0.143 0.000 1.083 298 K CA -0.163 56.188 56.287 0.107 0.000 0.918 298 K CB 0.102 32.629 32.500 0.044 0.000 1.089 298 K HN 0.013 nan 8.250 nan 0.000 0.473 299 F N 6.946 126.948 119.950 0.088 0.000 2.087 299 F HA -0.177 4.349 4.527 -0.003 0.000 0.299 299 F C -0.996 174.854 175.800 0.084 0.000 1.100 299 F CA 1.461 59.517 58.000 0.093 0.000 1.226 299 F CB -0.810 38.242 39.000 0.087 0.000 0.983 299 F HN 0.444 nan 8.300 nan 0.000 0.479 300 P HA -0.095 nan 4.420 nan 0.000 0.225 300 P C 1.770 178.961 177.300 -0.180 0.000 1.148 300 P CA 1.249 64.153 63.100 -0.327 0.000 0.779 300 P CB 0.044 31.711 31.700 -0.055 0.000 0.780 301 V N -0.440 119.403 119.914 -0.117 0.000 2.436 301 V HA -0.089 4.029 4.120 -0.002 0.000 0.240 301 V C 2.355 178.417 176.094 -0.053 0.000 1.040 301 V CA 1.465 63.714 62.300 -0.085 0.000 1.052 301 V CB -0.879 30.891 31.823 -0.088 0.000 0.707 301 V HN -0.047 nan 8.190 nan 0.000 0.469 302 V N -1.594 118.300 119.914 -0.033 0.000 3.141 302 V HA -0.169 3.949 4.120 -0.002 0.000 0.265 302 V C 2.068 178.156 176.094 -0.009 0.000 1.126 302 V CA 1.559 63.864 62.300 0.010 0.000 1.141 302 V CB -0.937 30.953 31.823 0.111 0.000 0.743 302 V HN 0.571 nan 8.190 nan 0.000 0.492 303 Q N 0.221 119.936 119.800 -0.141 0.000 2.197 303 Q HA -0.218 4.121 4.340 -0.002 0.000 0.207 303 Q C 1.767 177.611 176.000 -0.259 0.000 0.984 303 Q CA 1.962 57.566 55.803 -0.332 0.000 0.869 303 Q CB -0.145 28.149 28.738 -0.740 0.000 0.906 303 Q HN 0.861 nan 8.270 nan 0.000 0.426 304 H N -2.018 117.046 119.070 -0.009 0.000 2.520 304 H HA 0.065 4.619 4.556 -0.002 0.000 0.284 304 H C -0.608 174.737 175.328 0.027 0.000 1.037 304 H CA -0.322 55.747 56.048 0.035 0.000 1.168 304 H CB 0.046 29.740 29.762 -0.112 0.000 1.497 304 H HN 0.097 nan 8.280 nan 0.000 0.547 305 F N 1.786 121.737 119.950 0.001 0.000 2.421 305 F HA 0.166 4.692 4.527 -0.001 0.000 0.358 305 F C -0.681 174.989 175.800 -0.217 0.000 1.115 305 F CA -0.918 57.011 58.000 -0.118 0.000 1.160 305 F CB 0.371 39.196 39.000 -0.292 0.000 1.123 305 F HN -0.019 nan 8.300 nan 0.000 0.508 306 W N 6.387 127.151 121.300 -0.892 0.000 2.512 306 W HA 0.474 5.133 4.660 -0.003 0.000 0.335 306 W C -1.273 174.620 176.519 -1.044 0.000 1.088 306 W CA -1.303 55.496 57.345 -0.910 0.000 1.236 306 W CB 0.783 29.729 29.460 -0.856 0.000 1.307 306 W HN 0.249 nan 8.180 nan 0.000 0.567 307 F N 1.235 121.167 119.950 -0.031 0.000 2.469 307 F HA 0.736 5.261 4.527 -0.003 0.000 0.332 307 F C 0.916 176.765 175.800 0.081 0.000 1.103 307 F CA -0.813 57.276 58.000 0.148 0.000 0.979 307 F CB 1.137 40.282 39.000 0.241 0.000 1.137 307 F HN 0.335 nan 8.300 nan 0.000 0.463 308 G N -0.136 108.865 108.800 0.334 0.000 2.938 308 G HA2 0.487 4.446 3.960 -0.002 0.000 0.258 308 G HA3 0.487 4.446 3.960 -0.002 0.000 0.258 308 G C 0.198 175.201 174.900 0.170 0.000 1.356 308 G CA -0.324 44.895 45.100 0.197 0.000 1.052 308 G HN 0.586 nan 8.290 nan 0.000 0.550 309 T N -3.033 111.544 114.554 0.038 0.000 3.040 309 T HA 0.284 4.633 4.350 -0.002 0.000 0.250 309 T C 1.673 176.233 174.700 -0.234 0.000 1.058 309 T CA 1.005 63.074 62.100 -0.051 0.000 0.988 309 T CB 0.803 69.625 68.868 -0.077 0.000 0.993 309 T HN 0.649 nan 8.240 nan 0.000 0.519 310 G N 0.235 108.788 108.800 -0.410 0.000 2.865 310 G HA2 0.312 4.271 3.960 -0.002 0.000 0.204 310 G HA3 0.312 4.271 3.960 -0.002 0.000 0.204 310 G C 0.918 175.505 174.900 -0.523 0.000 1.140 310 G CA -0.275 44.271 45.100 -0.922 0.000 0.842 310 G HN 0.419 nan 8.290 nan 0.000 0.631 311 F N -0.045 119.861 119.950 -0.073 0.000 2.123 311 F HA 0.355 4.880 4.527 -0.002 0.000 0.289 311 F C 0.573 176.019 175.800 -0.590 0.000 1.099 311 F CA 0.260 58.055 58.000 -0.342 0.000 1.234 311 F CB 0.179 38.938 39.000 -0.402 0.000 1.034 311 F HN -0.088 nan 8.300 nan 0.000 0.479 312 F N 1.316 121.526 119.950 0.432 0.000 2.453 312 F HA 0.382 4.908 4.527 -0.002 0.000 0.358 312 F C -2.752 173.366 175.800 0.531 0.000 1.129 312 F CA -2.729 55.556 58.000 0.474 0.000 1.200 312 F CB 0.039 39.376 39.000 0.563 0.000 1.431 312 F HN -0.320 nan 8.300 nan 0.000 0.503 313 P HA -0.047 nan 4.420 nan 0.000 0.279 313 P C -0.334 177.201 177.300 0.391 0.000 1.239 313 P CA -0.383 62.931 63.100 0.357 0.000 0.789 313 P CB 0.830 32.630 31.700 0.166 0.000 0.933 314 W N 5.835 127.205 121.300 0.117 0.000 1.606 314 W HA 0.371 5.029 4.660 -0.002 0.000 0.455 314 W C -1.392 175.110 176.519 -0.028 0.000 0.711 314 W CA 0.084 57.373 57.345 -0.093 0.000 1.876 314 W CB 0.086 29.405 29.460 -0.235 0.000 1.776 314 W HN 0.084 nan 8.180 nan 0.000 0.229 315 V N 5.385 125.224 119.914 -0.126 0.000 3.007 315 V HA 0.399 4.518 4.120 -0.002 0.000 0.311 315 V C -0.277 175.711 176.094 -0.176 0.000 1.120 315 V CA -0.940 61.282 62.300 -0.129 0.000 0.980 315 V CB 2.072 33.887 31.823 -0.014 0.000 1.033 315 V HN 0.353 nan 8.190 nan 0.000 0.429 316 N N 2.883 121.491 118.700 -0.154 0.000 2.347 316 N HA 0.325 5.064 4.740 -0.002 0.000 0.253 316 N C 0.602 176.083 175.510 -0.048 0.000 1.274 316 N CA 0.270 53.243 53.050 -0.128 0.000 0.941 316 N CB 0.931 39.352 38.487 -0.110 0.000 1.200 316 N HN 0.849 nan 8.380 nan 0.000 0.514 317 I N 0.000 120.556 120.570 -0.023 0.000 2.984 317 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 317 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 317 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 317 I HN 0.000 nan 8.210 nan 0.000 0.494