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 2xrx_1_Q DATA FIRST_RESID 18 DATA SEQUENCE NWTPEAIRGL VDQEKGLLDP RIYADQSLYE LELERVFGRS WLLLGHESHV DATA SEQUENCE PETGDFLATY MGEDPVVMVR QKDKSIKVFL NQCRHRGMRI CRSDAGNAKA DATA SEQUENCE FTCSYHGWAY DIAGKLVNVP FEKEAXXXXX XXXXXFDKAE WGPLQARVAT DATA SEQUENCE YKGLVFANWD VQAPDLETYL GDARPYMDVM LDRTPAGTVA IGGMQKWVIP DATA SEQUENCE CNWKFAAEQF CSDMYHAGTT THLSGILAGI PPEMDLSQAQ IPTKGNQFRA DATA SEQUENCE AWGGHGSGWY VDEPGSLLAV MGPKVTQYWT EGPAAELAEQ RLGHTGMPVR DATA SEQUENCE RMVGQHMTIF PTCSFLPTFN NIRIWHPRGP NEIEVWAFTL VDADAPAEIK DATA SEQUENCE EEYRRHNIRN FSAGGVFEQD DGENWVEIQK GLRGYKAKSQ PLNAQMGLGR DATA SEQUENCE SQTGHPDFPG NVGYVYAEEA ARGMYHHWMR MMSEPSWATL KP 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.490 175.510 -0.033 0.000 1.280 18 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 18 N CB 0.000 38.514 38.487 0.044 0.000 1.341 19 W N 2.142 123.435 121.300 -0.012 0.000 2.381 19 W HA 0.197 4.856 4.660 -0.001 0.000 0.321 19 W C 1.132 177.629 176.519 -0.037 0.000 1.407 19 W CA 0.007 57.340 57.345 -0.020 0.000 1.274 19 W CB 0.211 29.659 29.460 -0.022 0.000 1.310 19 W HN 0.401 nan 8.180 nan 0.000 0.551 20 T N 1.639 116.278 114.554 0.142 0.000 2.882 20 T HA 0.199 4.549 4.350 -0.001 0.000 0.287 20 T C -1.665 173.084 174.700 0.082 0.000 1.014 20 T CA -1.601 60.544 62.100 0.075 0.000 1.049 20 T CB 1.458 70.341 68.868 0.025 0.000 1.001 20 T HN 0.122 nan 8.240 nan 0.000 0.525 21 P HA -0.131 nan 4.420 nan 0.000 0.216 21 P C 1.429 178.731 177.300 0.003 0.000 1.153 21 P CA 1.145 64.239 63.100 -0.011 0.000 0.858 21 P CB 0.096 31.777 31.700 -0.031 0.000 0.789 22 E N -0.635 119.575 120.200 0.017 0.000 2.110 22 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 22 E C 1.910 178.542 176.600 0.054 0.000 0.988 22 E CA 1.138 57.551 56.400 0.022 0.000 0.804 22 E CB -0.425 29.283 29.700 0.014 0.000 0.745 22 E HN 0.092 nan 8.360 nan 0.000 0.458 23 A N 0.745 123.624 122.820 0.099 0.000 1.929 23 A HA -0.092 4.228 4.320 -0.001 0.000 0.216 23 A C 2.093 179.837 177.584 0.265 0.000 1.176 23 A CA 0.879 53.029 52.037 0.189 0.000 0.628 23 A CB -0.426 18.701 19.000 0.212 0.000 0.816 23 A HN 0.282 nan 8.150 nan 0.000 0.444 24 I N -0.756 119.930 120.570 0.193 0.000 2.252 24 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 24 I C 2.671 178.781 176.117 -0.012 0.000 1.102 24 I CA 1.161 62.482 61.300 0.034 0.000 1.385 24 I CB -0.343 37.593 38.000 -0.107 0.000 1.064 24 I HN 0.269 nan 8.210 nan 0.000 0.414 25 R N 0.684 121.174 120.500 -0.017 0.000 2.127 25 R HA -0.115 4.225 4.340 -0.001 0.000 0.238 25 R C 2.154 178.461 176.300 0.013 0.000 1.134 25 R CA 1.362 57.445 56.100 -0.027 0.000 0.975 25 R CB -0.639 29.643 30.300 -0.030 0.000 0.865 25 R HN 0.433 nan 8.270 nan 0.000 0.447 26 G N 0.283 109.110 108.800 0.044 0.000 2.848 26 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.208 26 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.208 26 G C 1.180 176.113 174.900 0.054 0.000 1.152 26 G CA -0.023 45.108 45.100 0.052 0.000 0.789 26 G HN 0.156 nan 8.290 nan 0.000 0.531 27 L N -0.335 120.920 121.223 0.054 0.000 2.477 27 L HA 0.247 4.586 4.340 -0.001 0.000 0.220 27 L C 0.030 176.888 176.870 -0.021 0.000 1.106 27 L CA 0.150 55.006 54.840 0.026 0.000 0.851 27 L CB 0.480 42.562 42.059 0.039 0.000 0.994 27 L HN -0.066 nan 8.230 nan 0.000 0.462 28 V N -0.386 119.534 119.914 0.011 0.000 2.623 28 V HA 0.319 4.439 4.120 -0.001 0.000 0.304 28 V C -1.252 174.853 176.094 0.018 0.000 1.054 28 V CA -0.700 61.597 62.300 -0.005 0.000 0.882 28 V CB 2.480 34.344 31.823 0.067 0.000 1.002 28 V HN -0.065 nan 8.190 nan 0.000 0.424 29 D N 3.527 123.927 120.400 -0.000 0.000 2.446 29 D HA 0.251 4.891 4.640 -0.001 0.000 0.251 29 D C 0.844 177.153 176.300 0.015 0.000 1.137 29 D CA -0.343 53.666 54.000 0.016 0.000 0.890 29 D CB 2.015 42.814 40.800 -0.001 0.000 1.071 29 D HN 0.739 nan 8.370 nan 0.000 0.528 30 Q N 2.171 121.999 119.800 0.047 0.000 2.311 30 Q HA -0.043 4.296 4.340 -0.001 0.000 0.203 30 Q C 0.537 176.527 176.000 -0.017 0.000 0.954 30 Q CA 0.844 56.657 55.803 0.017 0.000 0.885 30 Q CB 0.306 29.049 28.738 0.008 0.000 0.963 30 Q HN 0.212 nan 8.270 nan 0.000 0.471 31 E N 1.857 122.051 120.200 -0.011 0.000 2.112 31 E HA -0.059 4.290 4.350 -0.001 0.000 0.190 31 E C 1.441 178.032 176.600 -0.015 0.000 0.979 31 E CA 0.967 57.356 56.400 -0.018 0.000 0.814 31 E CB 0.031 29.724 29.700 -0.011 0.000 0.762 31 E HN 0.481 nan 8.360 nan 0.000 0.460 32 K N -0.209 120.184 120.400 -0.012 0.000 2.361 32 K HA 0.145 4.464 4.320 -0.001 0.000 0.194 32 K C 0.519 177.108 176.600 -0.020 0.000 1.032 32 K CA 0.502 56.781 56.287 -0.014 0.000 1.048 32 K CB 0.690 33.183 32.500 -0.012 0.000 0.842 32 K HN 0.183 nan 8.250 nan 0.000 0.526 33 G N 2.342 111.128 108.800 -0.022 0.000 2.368 33 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.290 33 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.290 33 G C -0.466 174.408 174.900 -0.044 0.000 1.098 33 G CA -0.114 44.968 45.100 -0.030 0.000 1.073 33 G HN 0.134 nan 8.290 nan 0.000 0.511 34 L N -0.342 120.848 121.223 -0.055 0.000 2.408 34 L HA 0.733 5.072 4.340 -0.001 0.000 0.268 34 L C 0.204 177.002 176.870 -0.121 0.000 0.986 34 L CA -1.064 53.733 54.840 -0.072 0.000 0.820 34 L CB 2.123 44.154 42.059 -0.047 0.000 1.303 34 L HN 0.120 nan 8.230 nan 0.000 0.411 35 L N 2.067 123.192 121.223 -0.162 0.000 2.356 35 L HA 0.441 4.781 4.340 -0.001 0.000 0.277 35 L C -0.577 176.184 176.870 -0.181 0.000 0.996 35 L CA -0.613 54.069 54.840 -0.264 0.000 0.822 35 L CB 2.073 43.870 42.059 -0.437 0.000 1.256 35 L HN 0.507 nan 8.230 nan 0.000 0.413 36 D N 5.552 125.840 120.400 -0.186 0.000 2.339 36 D HA 0.113 4.752 4.640 -0.001 0.000 0.256 36 D C -1.519 174.687 176.300 -0.157 0.000 1.214 36 D CA -1.667 52.261 54.000 -0.121 0.000 0.877 36 D CB 1.766 42.523 40.800 -0.073 0.000 1.111 36 D HN 0.269 nan 8.370 nan 0.000 0.478 37 P HA -0.101 nan 4.420 nan 0.000 0.225 37 P C 1.044 178.374 177.300 0.050 0.000 1.148 37 P CA 0.565 63.720 63.100 0.092 0.000 0.779 37 P CB 0.310 32.068 31.700 0.097 0.000 0.780 38 R N 0.338 120.826 120.500 -0.019 0.000 2.241 38 R HA -0.066 4.274 4.340 -0.001 0.000 0.224 38 R C 2.418 178.646 176.300 -0.119 0.000 1.101 38 R CA 1.047 57.150 56.100 0.004 0.000 0.995 38 R CB -0.916 29.443 30.300 0.098 0.000 0.870 38 R HN 0.366 nan 8.270 nan 0.000 0.463 39 I N -2.742 117.615 120.570 -0.356 0.000 2.756 39 I HA -0.209 3.961 4.170 -0.001 0.000 0.262 39 I C 0.894 176.619 176.117 -0.654 0.000 1.225 39 I CA 1.445 62.381 61.300 -0.607 0.000 1.472 39 I CB -0.253 37.117 38.000 -1.051 0.000 1.094 39 I HN 0.037 nan 8.210 nan 0.000 0.454 40 Y N 0.934 121.058 120.300 -0.292 0.000 2.478 40 Y HA 0.477 5.026 4.550 -0.001 0.000 0.261 40 Y C 2.401 178.245 175.900 -0.093 0.000 1.127 40 Y CA 0.333 58.261 58.100 -0.286 0.000 1.288 40 Y CB 0.218 38.479 38.460 -0.331 0.000 1.084 40 Y HN 0.200 nan 8.280 nan 0.000 0.530 41 A N -0.883 121.992 122.820 0.092 0.000 2.211 41 A HA 0.102 4.421 4.320 -0.001 0.000 0.208 41 A C -0.157 177.490 177.584 0.104 0.000 1.250 41 A CA -0.125 51.974 52.037 0.103 0.000 0.935 41 A CB -0.047 19.021 19.000 0.114 0.000 0.982 41 A HN 0.206 nan 8.150 nan 0.000 0.490 42 D N -0.287 120.178 120.400 0.109 0.000 2.383 42 D HA 0.275 4.915 4.640 -0.001 0.000 0.252 42 D C 1.097 177.510 176.300 0.187 0.000 1.166 42 D CA 0.066 54.166 54.000 0.166 0.000 0.879 42 D CB 1.049 41.970 40.800 0.202 0.000 1.164 42 D HN 0.203 nan 8.370 nan 0.000 0.462 43 Q N 1.943 121.862 119.800 0.198 0.000 2.079 43 Q HA -0.105 4.235 4.340 -0.001 0.000 0.200 43 Q C 1.608 177.761 176.000 0.256 0.000 0.974 43 Q CA 1.482 57.411 55.803 0.211 0.000 0.840 43 Q CB -0.115 28.719 28.738 0.160 0.000 0.898 43 Q HN 0.484 nan 8.270 nan 0.000 0.430 44 S N -0.036 115.822 115.700 0.264 0.000 2.368 44 S HA -0.053 4.416 4.470 -0.001 0.000 0.225 44 S C 1.742 176.448 174.600 0.177 0.000 1.030 44 S CA 1.054 59.418 58.200 0.274 0.000 0.999 44 S CB -0.297 63.160 63.200 0.429 0.000 0.844 44 S HN 0.391 nan 8.310 nan 0.000 0.459 45 L N -0.159 121.111 121.223 0.079 0.000 2.083 45 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 45 L C 2.331 179.274 176.870 0.122 0.000 1.083 45 L CA 1.528 56.315 54.840 -0.089 0.000 0.752 45 L CB -0.547 41.398 42.059 -0.191 0.000 0.899 45 L HN 0.378 nan 8.230 nan 0.000 0.433 46 Y N 1.193 121.560 120.300 0.113 0.000 2.163 46 Y HA -0.258 4.292 4.550 -0.001 0.000 0.288 46 Y C 2.442 178.428 175.900 0.144 0.000 1.136 46 Y CA 1.738 59.945 58.100 0.177 0.000 1.147 46 Y CB -0.165 38.388 38.460 0.154 0.000 0.987 46 Y HN 0.164 nan 8.280 nan 0.000 0.509 47 E N -0.308 119.908 120.200 0.027 0.000 2.085 47 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 47 E C 2.094 178.639 176.600 -0.092 0.000 0.994 47 E CA 1.195 57.556 56.400 -0.065 0.000 0.801 47 E CB -0.209 29.530 29.700 0.066 0.000 0.743 47 E HN 0.335 nan 8.360 nan 0.000 0.453 48 L N 1.181 122.378 121.223 -0.044 0.000 2.083 48 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 48 L C 2.111 178.928 176.870 -0.089 0.000 1.083 48 L CA 1.686 56.484 54.840 -0.070 0.000 0.752 48 L CB -0.932 41.071 42.059 -0.092 0.000 0.899 48 L HN 0.212 nan 8.230 nan 0.000 0.433 49 E N -0.293 119.881 120.200 -0.043 0.000 2.085 49 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 49 E C 2.350 179.012 176.600 0.103 0.000 0.994 49 E CA 0.876 57.320 56.400 0.073 0.000 0.801 49 E CB -0.090 29.826 29.700 0.361 0.000 0.743 49 E HN 0.428 nan 8.360 nan 0.000 0.453 50 L N 0.746 121.930 121.223 -0.066 0.000 2.079 50 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 50 L C 2.625 179.502 176.870 0.012 0.000 1.081 50 L CA 1.226 56.034 54.840 -0.054 0.000 0.752 50 L CB -0.356 41.540 42.059 -0.272 0.000 0.896 50 L HN 0.233 nan 8.230 nan 0.000 0.433 51 E N -0.010 120.169 120.200 -0.036 0.000 2.024 51 E HA -0.139 4.210 4.350 -0.001 0.000 0.190 51 E C 2.345 178.927 176.600 -0.030 0.000 0.974 51 E CA 0.439 56.819 56.400 -0.034 0.000 0.810 51 E CB 0.213 29.879 29.700 -0.055 0.000 0.775 51 E HN 0.271 nan 8.360 nan 0.000 0.453 52 R N 0.259 120.710 120.500 -0.081 0.000 2.119 52 R HA 0.008 4.348 4.340 -0.001 0.000 0.222 52 R C 2.232 178.451 176.300 -0.135 0.000 1.088 52 R CA 0.623 56.637 56.100 -0.143 0.000 0.984 52 R CB -0.338 29.826 30.300 -0.228 0.000 0.884 52 R HN 0.199 nan 8.270 nan 0.000 0.447 53 V N -0.176 119.668 119.914 -0.115 0.000 2.502 53 V HA -0.020 4.099 4.120 -0.001 0.000 0.234 53 V C 1.946 177.931 176.094 -0.180 0.000 1.072 53 V CA 1.080 63.279 62.300 -0.169 0.000 1.094 53 V CB -0.521 31.136 31.823 -0.277 0.000 0.761 53 V HN -0.008 nan 8.190 nan 0.000 0.489 54 F N 1.606 121.521 119.950 -0.058 0.000 2.325 54 F HA 0.073 4.600 4.527 -0.001 0.000 0.299 54 F C 2.342 178.185 175.800 0.071 0.000 1.090 54 F CA 1.288 59.256 58.000 -0.054 0.000 1.392 54 F CB -0.828 38.090 39.000 -0.137 0.000 1.053 54 F HN 0.252 nan 8.300 nan 0.000 0.521 55 G N 0.315 109.255 108.800 0.233 0.000 2.598 55 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.215 55 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.215 55 G C 1.267 176.334 174.900 0.278 0.000 1.131 55 G CA 0.426 45.677 45.100 0.250 0.000 0.785 55 G HN 0.468 nan 8.290 nan 0.000 0.539 56 R N -1.007 119.624 120.500 0.218 0.000 2.544 56 R HA 0.366 4.705 4.340 -0.001 0.000 0.426 56 R C -0.344 176.119 176.300 0.271 0.000 0.943 56 R CA -0.296 55.964 56.100 0.266 0.000 1.162 56 R CB 0.105 30.657 30.300 0.420 0.000 1.588 56 R HN 0.053 nan 8.270 nan 0.000 0.563 57 S N 0.584 116.367 115.700 0.139 0.000 2.690 57 S HA 0.377 4.846 4.470 -0.001 0.000 0.291 57 S C -1.060 173.429 174.600 -0.185 0.000 1.138 57 S CA -0.610 57.666 58.200 0.126 0.000 1.013 57 S CB 0.799 64.117 63.200 0.197 0.000 1.053 57 S HN 0.255 nan 8.310 nan 0.000 0.539 58 W N 2.254 123.342 121.300 -0.352 0.000 2.358 58 W HA 0.493 5.152 4.660 -0.001 0.000 0.307 58 W C -0.631 175.957 176.519 0.115 0.000 1.203 58 W CA -0.331 56.845 57.345 -0.281 0.000 1.279 58 W CB 0.143 29.180 29.460 -0.704 0.000 1.264 58 W HN 0.265 nan 8.180 nan 0.000 0.474 59 L N 4.828 126.274 121.223 0.372 0.000 2.346 59 L HA 0.456 4.796 4.340 -0.001 0.000 0.274 59 L C -0.256 176.723 176.870 0.181 0.000 1.007 59 L CA -1.484 53.528 54.840 0.287 0.000 0.818 59 L CB 1.199 43.333 42.059 0.125 0.000 1.284 59 L HN 0.172 nan 8.230 nan 0.000 0.424 60 L N 2.869 124.090 121.223 -0.004 0.000 2.410 60 L HA 0.170 4.510 4.340 -0.001 0.000 0.273 60 L C 0.391 177.173 176.870 -0.146 0.000 1.144 60 L CA 0.675 55.294 54.840 -0.367 0.000 0.863 60 L CB 0.566 42.455 42.059 -0.284 0.000 1.140 60 L HN 0.585 nan 8.230 nan 0.000 0.463 61 L N 4.444 125.569 121.223 -0.164 0.000 2.575 61 L HA 0.513 4.852 4.340 -0.001 0.000 0.228 61 L C 1.053 177.912 176.870 -0.019 0.000 1.075 61 L CA 0.436 55.241 54.840 -0.057 0.000 0.867 61 L CB -0.066 41.950 42.059 -0.072 0.000 1.097 61 L HN 0.896 nan 8.230 nan 0.000 0.485 62 G N -1.505 107.285 108.800 -0.018 0.000 2.366 62 G HA2 0.007 3.966 3.960 -0.001 0.000 0.190 62 G HA3 0.007 3.966 3.960 -0.001 0.000 0.190 62 G C -1.682 173.281 174.900 0.106 0.000 1.299 62 G CA -0.645 44.483 45.100 0.046 0.000 1.056 62 G HN 0.014 nan 8.290 nan 0.000 0.468 63 H N 0.572 119.635 119.070 -0.010 0.000 2.747 63 H HA 0.481 5.036 4.556 -0.001 0.000 0.371 63 H C 0.911 176.160 175.328 -0.131 0.000 1.161 63 H CA -0.139 55.819 56.048 -0.150 0.000 1.167 63 H CB 2.319 31.864 29.762 -0.362 0.000 1.732 63 H HN 0.619 nan 8.280 nan 0.000 0.544 64 E N 0.922 120.936 120.200 -0.309 0.000 2.204 64 E HA -0.144 4.205 4.350 -0.001 0.000 0.195 64 E C 1.696 178.305 176.600 0.015 0.000 0.990 64 E CA 1.448 57.774 56.400 -0.123 0.000 0.821 64 E CB 0.271 29.862 29.700 -0.182 0.000 0.750 64 E HN 0.573 nan 8.360 nan 0.000 0.477 65 S N -0.317 115.483 115.700 0.166 0.000 2.481 65 S HA -0.130 4.339 4.470 -0.001 0.000 0.231 65 S C 1.488 176.066 174.600 -0.037 0.000 0.996 65 S CA 0.714 58.945 58.200 0.051 0.000 0.942 65 S CB -0.412 62.793 63.200 0.009 0.000 0.768 65 S HN 0.395 nan 8.310 nan 0.000 0.520 66 H N 1.062 120.136 119.070 0.006 0.000 2.423 66 H HA 0.101 4.656 4.556 -0.001 0.000 0.297 66 H C 0.900 176.192 175.328 -0.060 0.000 1.075 66 H CA 1.143 57.148 56.048 -0.072 0.000 1.342 66 H CB 0.191 29.875 29.762 -0.131 0.000 1.395 66 H HN 0.483 nan 8.280 nan 0.000 0.530 67 V N -1.033 118.931 119.914 0.084 0.000 2.446 67 V HA 0.217 4.336 4.120 -0.001 0.000 0.257 67 V C -2.201 173.913 176.094 0.033 0.000 1.036 67 V CA -1.383 60.946 62.300 0.047 0.000 1.196 67 V CB 1.096 32.956 31.823 0.061 0.000 1.446 67 V HN 0.088 nan 8.190 nan 0.000 0.558 68 P HA 0.047 nan 4.420 nan 0.000 0.218 68 P C 0.331 177.641 177.300 0.016 0.000 1.152 68 P CA 1.296 64.404 63.100 0.015 0.000 0.826 68 P CB 0.621 32.325 31.700 0.007 0.000 0.790 69 E N -0.463 119.748 120.200 0.018 0.000 2.249 69 E HA 0.255 4.604 4.350 -0.001 0.000 0.263 69 E C -0.113 176.510 176.600 0.038 0.000 0.950 69 E CA -0.684 55.729 56.400 0.022 0.000 0.827 69 E CB 0.240 29.948 29.700 0.013 0.000 1.220 69 E HN -0.158 nan 8.360 nan 0.000 0.411 70 T N 0.912 115.489 114.554 0.039 0.000 2.866 70 T HA 0.250 4.599 4.350 -0.001 0.000 0.293 70 T C 1.178 175.918 174.700 0.066 0.000 1.005 70 T CA 1.360 63.492 62.100 0.054 0.000 1.162 70 T CB -0.006 68.887 68.868 0.042 0.000 0.968 70 T HN 0.739 nan 8.240 nan 0.000 0.530 71 G N 3.462 112.324 108.800 0.103 0.000 2.253 71 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.251 71 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.251 71 G C -0.066 174.960 174.900 0.209 0.000 0.998 71 G CA -0.174 45.007 45.100 0.135 0.000 0.621 71 G HN 0.701 nan 8.290 nan 0.000 0.524 72 D N 1.105 121.582 120.400 0.129 0.000 2.458 72 D HA 0.506 5.145 4.640 -0.001 0.000 0.243 72 D C 0.521 176.919 176.300 0.165 0.000 1.146 72 D CA 0.755 54.792 54.000 0.062 0.000 0.877 72 D CB 0.248 41.049 40.800 0.002 0.000 1.176 72 D HN 0.531 nan 8.370 nan 0.000 0.461 73 F N 0.542 120.550 119.950 0.097 0.000 2.620 73 F HA 0.715 5.241 4.527 -0.001 0.000 0.320 73 F C -1.628 174.195 175.800 0.039 0.000 1.069 73 F CA -1.492 56.570 58.000 0.103 0.000 0.953 73 F CB 1.126 40.271 39.000 0.243 0.000 1.322 73 F HN 0.105 nan 8.300 nan 0.000 0.479 74 L N 2.404 123.767 121.223 0.234 0.000 2.438 74 L HA 0.829 5.168 4.340 -0.001 0.000 0.270 74 L C -0.994 175.953 176.870 0.128 0.000 0.972 74 L CA -0.698 54.207 54.840 0.108 0.000 0.831 74 L CB 1.845 43.889 42.059 -0.024 0.000 1.273 74 L HN 1.035 nan 8.230 nan 0.000 0.405 75 A N 3.485 126.397 122.820 0.153 0.000 2.279 75 A HA 0.665 4.984 4.320 -0.001 0.000 0.306 75 A C 0.007 177.637 177.584 0.076 0.000 1.300 75 A CA 0.132 52.191 52.037 0.037 0.000 0.925 75 A CB 0.419 19.452 19.000 0.055 0.000 1.152 75 A HN 0.755 nan 8.150 nan 0.000 0.544 76 T N 1.248 115.757 114.554 -0.076 0.000 2.573 76 T HA 0.723 5.073 4.350 -0.001 0.000 0.259 76 T C -1.360 172.997 174.700 -0.573 0.000 0.886 76 T CA -0.310 61.745 62.100 -0.074 0.000 1.110 76 T CB 0.589 69.514 68.868 0.096 0.000 1.421 76 T HN 0.455 nan 8.240 nan 0.000 0.523 77 Y N -0.011 119.948 120.300 -0.569 0.000 2.545 77 Y HA 0.679 5.229 4.550 -0.001 0.000 0.348 77 Y C -0.164 175.526 175.900 -0.349 0.000 1.002 77 Y CA -0.940 56.785 58.100 -0.626 0.000 1.039 77 Y CB 2.271 40.007 38.460 -1.207 0.000 1.271 77 Y HN 0.391 nan 8.280 nan 0.000 0.467 78 M N 2.730 122.328 119.600 -0.004 0.000 1.999 78 M HA 0.419 4.899 4.480 -0.001 0.000 0.299 78 M C 0.460 176.809 176.300 0.081 0.000 0.900 78 M CA -0.125 55.217 55.300 0.070 0.000 0.904 78 M CB 1.220 33.877 32.600 0.094 0.000 1.477 78 M HN 0.995 nan 8.290 nan 0.000 0.403 79 G N 2.347 111.098 108.800 -0.081 0.000 2.574 79 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.301 79 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.301 79 G C 0.334 175.061 174.900 -0.289 0.000 1.166 79 G CA 0.349 45.206 45.100 -0.405 0.000 0.971 79 G HN 0.708 nan 8.290 nan 0.000 0.542 80 E N 1.459 121.550 120.200 -0.181 0.000 2.501 80 E HA 0.156 4.506 4.350 -0.001 0.000 0.201 80 E C -0.550 176.105 176.600 0.092 0.000 1.016 80 E CA -0.164 56.173 56.400 -0.105 0.000 0.920 80 E CB 0.384 30.039 29.700 -0.076 0.000 1.023 80 E HN 0.422 nan 8.360 nan 0.000 0.474 81 D N 3.330 123.806 120.400 0.126 0.000 2.316 81 D HA 0.130 4.769 4.640 -0.001 0.000 0.245 81 D C -2.312 174.062 176.300 0.124 0.000 1.171 81 D CA -1.606 52.479 54.000 0.141 0.000 0.856 81 D CB 1.442 42.335 40.800 0.155 0.000 1.090 81 D HN -0.010 nan 8.370 nan 0.000 0.476 82 P HA 0.048 nan 4.420 nan 0.000 0.276 82 P C -0.289 176.856 177.300 -0.258 0.000 1.235 82 P CA -0.389 62.429 63.100 -0.470 0.000 0.772 82 P CB 1.169 32.634 31.700 -0.392 0.000 0.871 83 V N 1.529 121.239 119.914 -0.340 0.000 3.001 83 V HA 0.663 4.782 4.120 -0.001 0.000 0.314 83 V C -0.634 175.228 176.094 -0.386 0.000 1.099 83 V CA -1.115 61.026 62.300 -0.265 0.000 0.989 83 V CB 2.246 33.949 31.823 -0.200 0.000 1.040 83 V HN 0.193 nan 8.190 nan 0.000 0.434 84 V N 4.085 123.644 119.914 -0.591 0.000 2.357 84 V HA 0.470 4.590 4.120 -0.001 0.000 0.284 84 V C 0.014 175.756 176.094 -0.586 0.000 1.018 84 V CA -0.298 61.597 62.300 -0.674 0.000 0.841 84 V CB 1.364 32.510 31.823 -1.128 0.000 0.991 84 V HN 1.028 nan 8.190 nan 0.000 0.437 85 M N 6.700 126.143 119.600 -0.262 0.000 2.080 85 M HA 0.709 5.188 4.480 -0.001 0.000 0.350 85 M C -1.400 174.900 176.300 -0.000 0.000 1.173 85 M CA -0.229 54.989 55.300 -0.136 0.000 1.052 85 M CB 1.263 33.819 32.600 -0.073 0.000 1.577 85 M HN 0.558 nan 8.290 nan 0.000 0.455 86 V N 5.755 125.696 119.914 0.045 0.000 2.686 86 V HA 0.586 4.705 4.120 -0.001 0.000 0.306 86 V C -1.039 175.156 176.094 0.168 0.000 1.065 86 V CA -0.803 61.613 62.300 0.193 0.000 0.894 86 V CB 2.074 34.103 31.823 0.343 0.000 1.004 86 V HN 1.005 nan 8.190 nan 0.000 0.424 87 R N 5.029 125.622 120.500 0.155 0.000 2.491 87 R HA 0.434 4.773 4.340 -0.001 0.000 0.283 87 R C -0.112 176.263 176.300 0.125 0.000 1.072 87 R CA 0.193 56.361 56.100 0.113 0.000 1.048 87 R CB 0.640 30.990 30.300 0.083 0.000 0.983 87 R HN 0.789 nan 8.270 nan 0.000 0.450 88 Q N 2.702 122.563 119.800 0.101 0.000 2.195 88 Q HA 0.146 4.485 4.340 -0.001 0.000 0.250 88 Q C 0.410 176.451 176.000 0.068 0.000 0.988 88 Q CA -0.626 55.235 55.803 0.096 0.000 0.911 88 Q CB 1.228 30.021 28.738 0.091 0.000 1.258 88 Q HN 0.517 nan 8.270 nan 0.000 0.475 89 K N 1.260 121.696 120.400 0.060 0.000 2.063 89 K HA -0.203 4.117 4.320 -0.001 0.000 0.208 89 K C 0.683 177.303 176.600 0.034 0.000 1.048 89 K CA 2.255 58.567 56.287 0.042 0.000 0.928 89 K CB -0.197 32.325 32.500 0.037 0.000 0.713 89 K HN 0.660 nan 8.250 nan 0.000 0.442 90 D N -0.480 119.941 120.400 0.035 0.000 2.323 90 D HA -0.006 4.633 4.640 -0.001 0.000 0.239 90 D C -0.307 176.009 176.300 0.025 0.000 1.129 90 D CA 0.126 54.142 54.000 0.026 0.000 0.865 90 D CB -0.002 40.813 40.800 0.025 0.000 0.913 90 D HN 0.345 nan 8.370 nan 0.000 0.517 91 K N -1.344 119.074 120.400 0.030 0.000 3.547 91 K HA -0.203 4.116 4.320 -0.001 0.000 0.309 91 K C 0.227 176.843 176.600 0.027 0.000 1.324 91 K CA 0.997 57.300 56.287 0.025 0.000 0.988 91 K CB -2.190 30.318 32.500 0.014 0.000 1.261 91 K HN 0.489 nan 8.250 nan 0.000 0.444 92 S N 0.538 116.259 115.700 0.035 0.000 2.624 92 S HA 0.617 5.086 4.470 -0.001 0.000 0.263 92 S C 0.283 174.915 174.600 0.054 0.000 1.287 92 S CA -0.777 57.447 58.200 0.040 0.000 0.990 92 S CB 1.211 64.437 63.200 0.044 0.000 0.950 92 S HN 0.244 nan 8.310 nan 0.000 0.561 93 I N 0.908 121.511 120.570 0.054 0.000 2.436 93 I HA 0.426 4.595 4.170 -0.001 0.000 0.289 93 I C -0.024 176.137 176.117 0.073 0.000 1.010 93 I CA -0.551 60.787 61.300 0.062 0.000 1.098 93 I CB 1.861 39.886 38.000 0.041 0.000 1.266 93 I HN 0.587 nan 8.210 nan 0.000 0.434 94 K N 4.927 125.387 120.400 0.100 0.000 2.156 94 K HA 0.764 5.083 4.320 -0.001 0.000 0.254 94 K C -1.265 175.368 176.600 0.054 0.000 0.950 94 K CA -0.817 55.544 56.287 0.123 0.000 0.849 94 K CB 2.788 35.421 32.500 0.222 0.000 1.100 94 K HN 0.251 nan 8.250 nan 0.000 0.434 95 V N 4.263 124.188 119.914 0.019 0.000 2.483 95 V HA 0.491 4.611 4.120 -0.001 0.000 0.297 95 V C -1.058 175.016 176.094 -0.034 0.000 1.027 95 V CA -0.856 61.355 62.300 -0.148 0.000 0.855 95 V CB 0.695 32.393 31.823 -0.209 0.000 0.995 95 V HN 0.692 nan 8.190 nan 0.000 0.424 96 F N 3.272 123.193 119.950 -0.048 0.000 2.599 96 F HA 0.804 5.330 4.527 -0.001 0.000 0.311 96 F C -0.931 174.907 175.800 0.063 0.000 1.076 96 F CA -1.751 56.272 58.000 0.038 0.000 0.937 96 F CB 1.238 40.233 39.000 -0.007 0.000 1.282 96 F HN 0.311 nan 8.300 nan 0.000 0.460 97 L N 3.039 124.516 121.223 0.423 0.000 2.559 97 L HA 0.126 4.465 4.340 -0.001 0.000 0.274 97 L C 0.587 177.530 176.870 0.121 0.000 1.205 97 L CA 0.439 55.429 54.840 0.250 0.000 0.907 97 L CB -0.394 41.745 42.059 0.133 0.000 1.153 97 L HN 0.778 nan 8.230 nan 0.000 0.490 98 N N 5.025 123.706 118.700 -0.032 0.000 3.210 98 N HA 0.042 4.781 4.740 -0.001 0.000 0.314 98 N C -0.868 174.612 175.510 -0.050 0.000 1.291 98 N CA 0.265 53.255 53.050 -0.099 0.000 1.202 98 N CB -0.286 38.079 38.487 -0.204 0.000 1.475 98 N HN 0.698 nan 8.380 nan 0.000 0.554 99 Q N 0.957 120.751 119.800 -0.011 0.000 2.263 99 Q HA 0.180 4.519 4.340 -0.001 0.000 0.262 99 Q C -1.380 174.636 176.000 0.027 0.000 0.984 99 Q CA -0.667 55.140 55.803 0.007 0.000 0.813 99 Q CB 1.234 29.979 28.738 0.011 0.000 1.299 99 Q HN 0.361 nan 8.270 nan 0.000 0.428 100 C N 4.516 123.850 119.300 0.057 0.000 2.585 100 C HA 0.310 4.770 4.460 -0.001 0.000 0.406 100 C C 1.495 176.580 174.990 0.158 0.000 1.312 100 C CA -0.131 58.976 59.018 0.149 0.000 1.924 100 C CB -0.150 27.710 27.740 0.199 0.000 2.578 100 C HN 0.986 nan 8.230 nan 0.000 0.580 101 R N 2.102 122.781 120.500 0.298 0.000 2.316 101 R HA -0.058 4.281 4.340 -0.001 0.000 0.202 101 R C 1.895 178.322 176.300 0.212 0.000 1.029 101 R CA 0.687 56.995 56.100 0.346 0.000 1.018 101 R CB -0.341 30.335 30.300 0.626 0.000 0.888 101 R HN 0.872 nan 8.270 nan 0.000 0.471 102 H N 0.199 119.105 119.070 -0.274 0.000 2.260 102 H HA -0.010 4.545 4.556 -0.001 0.000 0.304 102 H C 1.030 176.160 175.328 -0.329 0.000 1.059 102 H CA 1.227 56.891 56.048 -0.639 0.000 1.305 102 H CB 0.479 29.312 29.762 -1.548 0.000 1.388 102 H HN -0.080 nan 8.280 nan 0.000 0.496 103 R N -0.920 119.321 120.500 -0.433 0.000 2.569 103 R HA 0.176 4.515 4.340 -0.001 0.000 0.422 103 R C 0.327 176.602 176.300 -0.040 0.000 0.980 103 R CA 0.642 56.559 56.100 -0.305 0.000 1.164 103 R CB 0.677 30.712 30.300 -0.442 0.000 1.520 103 R HN 0.657 nan 8.270 nan 0.000 0.567 104 G N 0.521 109.320 108.800 -0.001 0.000 2.175 104 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.244 104 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.244 104 G C 0.065 174.998 174.900 0.055 0.000 0.982 104 G CA 0.257 45.378 45.100 0.035 0.000 0.641 104 G HN 0.263 nan 8.290 nan 0.000 0.527 105 M N 1.465 121.124 119.600 0.097 0.000 2.249 105 M HA 0.437 4.917 4.480 -0.001 0.000 0.340 105 M C 0.923 177.258 176.300 0.058 0.000 1.166 105 M CA -0.525 54.828 55.300 0.088 0.000 1.115 105 M CB 0.299 32.995 32.600 0.159 0.000 1.606 105 M HN 0.312 nan 8.290 nan 0.000 0.448 106 R N 3.986 124.502 120.500 0.027 0.000 2.484 106 R HA 0.068 4.407 4.340 -0.001 0.000 0.293 106 R C 0.531 176.840 176.300 0.015 0.000 1.023 106 R CA 0.184 56.286 56.100 0.003 0.000 1.037 106 R CB 0.075 30.372 30.300 -0.005 0.000 0.951 106 R HN 0.936 nan 8.270 nan 0.000 0.418 107 I N 2.715 123.268 120.570 -0.029 0.000 2.400 107 I HA -0.100 4.069 4.170 -0.001 0.000 0.248 107 I C 0.842 176.948 176.117 -0.018 0.000 1.109 107 I CA 0.548 61.837 61.300 -0.019 0.000 1.425 107 I CB 0.310 38.208 38.000 -0.169 0.000 1.094 107 I HN 0.523 nan 8.210 nan 0.000 0.425 108 C N 1.785 121.006 119.300 -0.132 0.000 2.271 108 C HA 0.389 4.848 4.460 -0.001 0.000 0.323 108 C C 1.378 176.338 174.990 -0.049 0.000 1.245 108 C CA -0.586 58.346 59.018 -0.143 0.000 1.548 108 C CB -0.169 27.305 27.740 -0.443 0.000 2.214 108 C HN 0.363 nan 8.230 nan 0.000 0.477 109 R N 2.783 123.302 120.500 0.032 0.000 2.362 109 R HA 0.159 4.498 4.340 -0.001 0.000 0.227 109 R C 0.809 177.165 176.300 0.093 0.000 0.905 109 R CA 0.086 56.219 56.100 0.055 0.000 1.067 109 R CB 0.387 30.722 30.300 0.057 0.000 1.078 109 R HN 0.802 nan 8.270 nan 0.000 0.516 110 S N -1.044 114.748 115.700 0.153 0.000 2.704 110 S HA 0.255 4.724 4.470 -0.001 0.000 0.305 110 S C 0.196 174.934 174.600 0.230 0.000 1.107 110 S CA -0.909 57.410 58.200 0.198 0.000 0.993 110 S CB 1.936 65.295 63.200 0.265 0.000 1.110 110 S HN -0.163 nan 8.310 nan 0.000 0.534 111 D N 1.015 121.504 120.400 0.148 0.000 2.144 111 D HA 0.366 5.005 4.640 -0.001 0.000 0.200 111 D C 0.752 177.109 176.300 0.094 0.000 0.978 111 D CA 1.821 55.873 54.000 0.086 0.000 0.833 111 D CB -0.135 40.657 40.800 -0.013 0.000 0.961 111 D HN 0.868 nan 8.370 nan 0.000 0.470 112 A N -1.913 120.928 122.820 0.036 0.000 2.544 112 A HA 0.664 4.984 4.320 -0.001 0.000 0.291 112 A C -0.128 177.070 177.584 -0.643 0.000 1.055 112 A CA -0.091 51.755 52.037 -0.319 0.000 0.651 112 A CB 0.934 19.790 19.000 -0.240 0.000 1.296 112 A HN 0.380 nan 8.150 nan 0.000 0.431 113 G N -0.059 108.065 108.800 -1.127 0.000 2.373 113 G HA2 0.376 4.335 3.960 -0.001 0.000 0.250 113 G HA3 0.376 4.335 3.960 -0.001 0.000 0.250 113 G C -1.617 172.830 174.900 -0.756 0.000 1.304 113 G CA -0.022 44.628 45.100 -0.750 0.000 0.948 113 G HN 1.320 nan 8.290 nan 0.000 0.474 114 N N 0.411 118.982 118.700 -0.214 0.000 2.296 114 N HA 0.646 5.386 4.740 -0.001 0.000 0.294 114 N C -0.638 175.025 175.510 0.255 0.000 1.033 114 N CA 0.196 53.268 53.050 0.037 0.000 0.839 114 N CB 1.986 40.476 38.487 0.004 0.000 1.395 114 N HN 1.177 nan 8.380 nan 0.000 0.479 115 A N 2.838 125.822 122.820 0.274 0.000 2.355 115 A HA 0.397 4.716 4.320 -0.001 0.000 0.317 115 A C 0.478 177.980 177.584 -0.137 0.000 1.094 115 A CA -0.651 51.357 52.037 -0.049 0.000 0.764 115 A CB 0.994 19.617 19.000 -0.628 0.000 1.230 115 A HN 0.788 nan 8.150 nan 0.000 0.448 116 K N 0.985 121.299 120.400 -0.142 0.000 2.353 116 K HA 0.586 4.905 4.320 -0.001 0.000 0.195 116 K C 0.307 176.826 176.600 -0.135 0.000 1.031 116 K CA 0.772 57.000 56.287 -0.098 0.000 1.079 116 K CB 0.584 33.059 32.500 -0.042 0.000 0.857 116 K HN 0.945 nan 8.250 nan 0.000 0.535 117 A N 0.889 123.559 122.820 -0.251 0.000 2.601 117 A HA 0.664 4.983 4.320 -0.001 0.000 0.291 117 A C -1.957 175.401 177.584 -0.376 0.000 1.075 117 A CA -0.842 51.070 52.037 -0.208 0.000 0.671 117 A CB 0.761 19.730 19.000 -0.052 0.000 1.277 117 A HN 0.150 nan 8.150 nan 0.000 0.417 118 F N 0.557 120.576 119.950 0.115 0.000 2.507 118 F HA 0.679 5.205 4.527 -0.001 0.000 0.325 118 F C 0.377 176.315 175.800 0.230 0.000 1.116 118 F CA -0.221 57.857 58.000 0.129 0.000 0.930 118 F CB 3.036 42.112 39.000 0.126 0.000 1.146 118 F HN 0.441 nan 8.300 nan 0.000 0.447 119 T N 1.873 116.657 114.554 0.383 0.000 2.928 119 T HA 0.173 4.523 4.350 -0.001 0.000 0.296 119 T C -1.088 173.801 174.700 0.314 0.000 1.000 119 T CA -0.559 61.735 62.100 0.324 0.000 0.989 119 T CB 1.345 70.329 68.868 0.192 0.000 1.005 119 T HN 0.764 nan 8.240 nan 0.000 0.442 120 C N 3.851 123.378 119.300 0.379 0.000 2.629 120 C HA 0.314 4.773 4.460 -0.001 0.000 0.410 120 C C 2.155 177.283 174.990 0.230 0.000 1.339 120 C CA 0.180 59.387 59.018 0.314 0.000 1.810 120 C CB -0.839 27.137 27.740 0.393 0.000 2.549 120 C HN 1.058 nan 8.230 nan 0.000 0.589 121 S N 4.148 119.950 115.700 0.170 0.000 2.522 121 S HA -0.109 4.360 4.470 -0.001 0.000 0.227 121 S C 1.447 176.123 174.600 0.127 0.000 0.986 121 S CA 0.778 59.051 58.200 0.122 0.000 0.929 121 S CB -0.438 62.804 63.200 0.070 0.000 0.769 121 S HN 0.953 nan 8.310 nan 0.000 0.529 122 Y N 1.384 121.658 120.300 -0.044 0.000 2.177 122 Y HA 0.002 4.552 4.550 -0.001 0.000 0.291 122 Y C 1.743 177.398 175.900 -0.408 0.000 1.117 122 Y CA 1.156 59.106 58.100 -0.249 0.000 1.114 122 Y CB 0.282 38.587 38.460 -0.257 0.000 1.017 122 Y HN 0.414 nan 8.280 nan 0.000 0.505 123 H N -1.649 117.520 119.070 0.165 0.000 3.078 123 H HA 0.284 4.839 4.556 -0.001 0.000 0.263 123 H C 0.930 176.371 175.328 0.188 0.000 1.177 123 H CA 0.423 56.519 56.048 0.078 0.000 1.128 123 H CB 1.149 30.860 29.762 -0.085 0.000 1.623 123 H HN 0.458 nan 8.280 nan 0.000 0.592 124 G N 0.396 109.371 108.800 0.291 0.000 2.143 124 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.248 124 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.248 124 G C -0.469 174.626 174.900 0.325 0.000 0.991 124 G CA -0.289 44.970 45.100 0.266 0.000 0.689 124 G HN 0.221 nan 8.290 nan 0.000 0.522 125 W N 0.853 122.194 121.300 0.069 0.000 2.489 125 W HA 0.565 5.224 4.660 -0.001 0.000 0.327 125 W C 0.646 177.074 176.519 -0.151 0.000 1.436 125 W CA -0.113 57.185 57.345 -0.077 0.000 1.315 125 W CB 0.086 29.527 29.460 -0.032 0.000 1.373 125 W HN 0.675 nan 8.180 nan 0.000 0.557 126 A N 5.225 127.966 122.820 -0.132 0.000 2.312 126 A HA 0.794 5.113 4.320 -0.001 0.000 0.326 126 A C -1.680 175.707 177.584 -0.328 0.000 1.172 126 A CA -0.466 51.518 52.037 -0.088 0.000 0.821 126 A CB 0.633 19.615 19.000 -0.030 0.000 1.166 126 A HN 0.493 nan 8.150 nan 0.000 0.493 127 Y N 0.686 121.062 120.300 0.127 0.000 2.499 127 Y HA 0.433 4.982 4.550 -0.001 0.000 0.347 127 Y C 0.215 176.179 175.900 0.106 0.000 0.987 127 Y CA -1.065 57.092 58.100 0.095 0.000 1.044 127 Y CB 1.603 40.118 38.460 0.092 0.000 1.245 127 Y HN 0.843 nan 8.280 nan 0.000 0.461 128 D N 0.977 121.498 120.400 0.201 0.000 2.411 128 D HA 0.062 4.702 4.640 -0.001 0.000 0.251 128 D C 1.096 177.547 176.300 0.252 0.000 1.201 128 D CA -0.483 53.608 54.000 0.151 0.000 0.996 128 D CB 0.604 41.451 40.800 0.079 0.000 1.101 128 D HN 0.645 nan 8.370 nan 0.000 0.504 129 I N -3.733 116.961 120.570 0.207 0.000 3.083 129 I HA 0.035 4.204 4.170 -0.001 0.000 0.273 129 I C 1.497 177.851 176.117 0.395 0.000 1.297 129 I CA 0.880 62.393 61.300 0.355 0.000 1.452 129 I CB -0.416 37.703 38.000 0.198 0.000 1.078 129 I HN 0.309 nan 8.210 nan 0.000 0.484 130 A N 1.257 124.207 122.820 0.217 0.000 2.275 130 A HA 0.472 4.792 4.320 -0.001 0.000 0.212 130 A C 1.944 179.485 177.584 -0.071 0.000 1.201 130 A CA 0.521 52.648 52.037 0.150 0.000 0.843 130 A CB -0.566 18.488 19.000 0.090 0.000 0.873 130 A HN 0.796 nan 8.150 nan 0.000 0.492 131 G N -0.344 108.246 108.800 -0.351 0.000 2.143 131 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.249 131 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.249 131 G C 0.221 174.936 174.900 -0.308 0.000 0.981 131 G CA 0.565 45.038 45.100 -1.045 0.000 0.665 131 G HN 0.779 nan 8.290 nan 0.000 0.528 132 K N 0.388 120.757 120.400 -0.051 0.000 2.297 132 K HA 0.552 4.872 4.320 -0.001 0.000 0.286 132 K C 0.484 177.156 176.600 0.120 0.000 1.053 132 K CA -0.967 55.344 56.287 0.041 0.000 0.940 132 K CB 0.436 32.942 32.500 0.010 0.000 1.019 132 K HN 0.189 nan 8.250 nan 0.000 0.475 133 L N 6.895 128.178 121.223 0.101 0.000 2.456 133 L HA 0.044 4.383 4.340 -0.001 0.000 0.277 133 L C 0.357 177.113 176.870 -0.190 0.000 1.124 133 L CA 0.452 55.202 54.840 -0.149 0.000 0.880 133 L CB 1.018 42.998 42.059 -0.130 0.000 1.192 133 L HN 0.664 nan 8.230 nan 0.000 0.463 134 V N 1.507 121.288 119.914 -0.222 0.000 3.570 134 V HA 0.410 4.530 4.120 -0.001 0.000 0.257 134 V C 0.532 176.514 176.094 -0.186 0.000 1.272 134 V CA -0.023 62.184 62.300 -0.156 0.000 1.079 134 V CB -0.200 31.572 31.823 -0.085 0.000 0.829 134 V HN 0.834 nan 8.190 nan 0.000 0.454 135 N N 0.129 118.676 118.700 -0.254 0.000 2.397 135 N HA 0.479 5.218 4.740 -0.001 0.000 0.291 135 N C -2.016 173.282 175.510 -0.354 0.000 1.065 135 N CA -0.092 52.812 53.050 -0.243 0.000 0.884 135 N CB 3.074 41.463 38.487 -0.163 0.000 1.551 135 N HN 0.075 nan 8.380 nan 0.000 0.487 136 V N 4.244 123.940 119.914 -0.365 0.000 2.407 136 V HA 0.415 4.534 4.120 -0.001 0.000 0.291 136 V C -2.187 173.768 176.094 -0.230 0.000 1.018 136 V CA -1.667 60.351 62.300 -0.469 0.000 0.842 136 V CB 1.600 33.030 31.823 -0.654 0.000 0.996 136 V HN 0.584 nan 8.190 nan 0.000 0.426 137 P HA 0.222 nan 4.420 nan 0.000 0.263 137 P C -0.116 177.179 177.300 -0.009 0.000 1.195 137 P CA 0.213 63.226 63.100 -0.145 0.000 0.762 137 P CB -0.125 31.593 31.700 0.030 0.000 0.799 138 F N 0.050 119.970 119.950 -0.051 0.000 3.080 138 F HA -0.241 4.285 4.527 -0.001 0.000 0.292 138 F C 1.621 177.370 175.800 -0.085 0.000 0.891 138 F CA 0.791 58.757 58.000 -0.056 0.000 1.086 138 F CB -2.075 36.898 39.000 -0.044 0.000 1.095 138 F HN 0.402 nan 8.300 nan 0.000 0.633 139 E N 1.152 121.347 120.200 -0.008 0.000 2.031 139 E HA -0.254 4.095 4.350 -0.001 0.000 0.193 139 E C 2.445 179.039 176.600 -0.010 0.000 0.994 139 E CA 2.018 58.393 56.400 -0.042 0.000 0.800 139 E CB 0.017 29.686 29.700 -0.053 0.000 0.752 139 E HN 0.610 nan 8.360 nan 0.000 0.447 140 K N 0.715 121.118 120.400 0.004 0.000 2.147 140 K HA -0.173 4.147 4.320 -0.001 0.000 0.205 140 K C 1.784 178.398 176.600 0.022 0.000 1.049 140 K CA 1.822 58.116 56.287 0.012 0.000 0.936 140 K CB -0.645 31.859 32.500 0.006 0.000 0.722 140 K HN 0.186 nan 8.250 nan 0.000 0.446 141 E N -0.593 119.640 120.200 0.055 0.000 2.158 141 E HA 0.274 4.623 4.350 -0.001 0.000 0.191 141 E C 0.824 177.430 176.600 0.008 0.000 0.982 141 E CA 0.845 57.277 56.400 0.053 0.000 0.823 141 E CB 0.358 30.131 29.700 0.122 0.000 0.766 141 E HN 0.680 nan 8.360 nan 0.000 0.468 154 D N 5.171 125.269 120.400 -0.503 0.000 2.629 154 D HA 0.380 5.019 4.640 -0.001 0.000 0.250 154 D C 0.357 176.315 176.300 -0.569 0.000 1.126 154 D CA -0.443 53.299 54.000 -0.431 0.000 0.852 154 D CB 2.064 42.767 40.800 -0.162 0.000 1.335 154 D HN 0.609 nan 8.370 nan 0.000 0.518 155 K N 1.980 122.056 120.400 -0.541 0.000 2.148 155 K HA -0.042 4.277 4.320 -0.001 0.000 0.204 155 K C 1.584 178.089 176.600 -0.157 0.000 1.050 155 K CA 1.014 57.068 56.287 -0.389 0.000 0.942 155 K CB 0.059 32.372 32.500 -0.312 0.000 0.724 155 K HN 0.466 nan 8.250 nan 0.000 0.446 156 A N 1.293 124.028 122.820 -0.141 0.000 2.216 156 A HA -0.145 4.174 4.320 -0.001 0.000 0.214 156 A C 1.420 178.950 177.584 -0.090 0.000 1.160 156 A CA 1.202 53.186 52.037 -0.088 0.000 0.725 156 A CB -0.190 18.761 19.000 -0.082 0.000 0.784 156 A HN 0.304 nan 8.150 nan 0.000 0.472 157 E N -2.703 117.424 120.200 -0.122 0.000 2.460 157 E HA 0.006 4.356 4.350 -0.001 0.000 0.200 157 E C 0.037 176.400 176.600 -0.396 0.000 1.011 157 E CA -0.041 56.204 56.400 -0.258 0.000 0.912 157 E CB 0.139 29.649 29.700 -0.315 0.000 0.953 157 E HN 0.853 nan 8.360 nan 0.000 0.494 158 W N 1.053 122.337 121.300 -0.027 0.000 2.693 158 W HA 0.332 4.991 4.660 -0.001 0.000 0.415 158 W C 0.688 177.342 176.519 0.225 0.000 0.932 158 W CA -0.627 56.791 57.345 0.123 0.000 2.200 158 W CB 0.862 30.443 29.460 0.202 0.000 1.188 158 W HN -0.093 nan 8.180 nan 0.000 0.665 159 G N 1.999 110.959 108.800 0.268 0.000 2.507 159 G HA2 0.398 4.357 3.960 -0.001 0.000 0.271 159 G HA3 0.398 4.357 3.960 -0.001 0.000 0.271 159 G C -2.181 172.820 174.900 0.168 0.000 1.189 159 G CA -1.059 44.205 45.100 0.274 0.000 0.859 159 G HN -0.265 nan 8.290 nan 0.000 0.542 160 P HA 0.034 nan 4.420 nan 0.000 0.267 160 P C 0.059 177.414 177.300 0.092 0.000 1.200 160 P CA -0.546 62.588 63.100 0.056 0.000 0.772 160 P CB 0.905 32.599 31.700 -0.009 0.000 0.855 161 L N 3.137 124.420 121.223 0.099 0.000 2.578 161 L HA -0.054 4.285 4.340 -0.001 0.000 0.279 161 L C 0.579 177.652 176.870 0.338 0.000 1.227 161 L CA 1.051 55.967 54.840 0.125 0.000 0.900 161 L CB -0.318 41.716 42.059 -0.042 0.000 1.144 161 L HN 0.305 nan 8.230 nan 0.000 0.496 162 Q N 3.928 123.908 119.800 0.298 0.000 2.222 162 Q HA 0.626 4.965 4.340 -0.001 0.000 0.252 162 Q C -0.523 175.671 176.000 0.324 0.000 0.926 162 Q CA -0.404 55.582 55.803 0.304 0.000 0.899 162 Q CB 1.701 30.544 28.738 0.175 0.000 1.250 162 Q HN 0.819 nan 8.270 nan 0.000 0.441 163 A N 2.430 125.293 122.820 0.073 0.000 2.320 163 A HA 0.569 4.888 4.320 -0.001 0.000 0.334 163 A C -0.288 177.214 177.584 -0.136 0.000 1.147 163 A CA -0.692 51.205 52.037 -0.233 0.000 0.820 163 A CB 0.766 19.241 19.000 -0.875 0.000 1.218 163 A HN 0.679 nan 8.150 nan 0.000 0.482 164 R N 0.122 120.511 120.500 -0.184 0.000 2.537 164 R HA 0.395 4.735 4.340 -0.001 0.000 0.280 164 R C -1.035 175.271 176.300 0.011 0.000 1.058 164 R CA -0.007 56.045 56.100 -0.080 0.000 1.057 164 R CB 0.516 30.727 30.300 -0.149 0.000 0.973 164 R HN 0.388 nan 8.270 nan 0.000 0.438 165 V N 2.063 122.072 119.914 0.158 0.000 2.487 165 V HA 0.694 4.814 4.120 -0.001 0.000 0.298 165 V C -0.269 175.980 176.094 0.258 0.000 1.028 165 V CA -0.757 61.669 62.300 0.210 0.000 0.860 165 V CB 1.588 33.468 31.823 0.095 0.000 0.991 165 V HN 0.940 nan 8.190 nan 0.000 0.427 166 A N 2.850 125.841 122.820 0.285 0.000 2.475 166 A HA 0.883 5.203 4.320 -0.001 0.000 0.301 166 A C -0.507 177.131 177.584 0.091 0.000 1.059 166 A CA -0.619 51.454 52.037 0.061 0.000 0.710 166 A CB 2.274 21.107 19.000 -0.279 0.000 1.288 166 A HN 0.685 nan 8.150 nan 0.000 0.408 167 T N 0.202 114.784 114.554 0.047 0.000 2.829 167 T HA 0.579 4.928 4.350 -0.001 0.000 0.280 167 T C -1.786 172.972 174.700 0.097 0.000 0.999 167 T CA -0.169 61.978 62.100 0.078 0.000 0.983 167 T CB 0.601 69.469 68.868 -0.002 0.000 0.968 167 T HN 0.682 nan 8.240 nan 0.000 0.446 168 Y N 4.871 125.195 120.300 0.041 0.000 2.426 168 Y HA 0.364 4.913 4.550 -0.001 0.000 0.325 168 Y C 0.320 176.215 175.900 -0.009 0.000 0.989 168 Y CA -0.743 57.352 58.100 -0.007 0.000 1.284 168 Y CB 0.434 38.876 38.460 -0.030 0.000 1.104 168 Y HN 0.813 nan 8.280 nan 0.000 0.481 169 K N 4.732 124.875 120.400 -0.429 0.000 3.451 169 K HA -0.273 4.047 4.320 -0.001 0.000 0.273 169 K C 0.936 177.427 176.600 -0.181 0.000 0.944 169 K CA 1.017 57.101 56.287 -0.338 0.000 0.734 169 K CB -1.710 30.517 32.500 -0.455 0.000 1.437 169 K HN 1.254 nan 8.250 nan 0.000 0.454 170 G N -0.423 108.236 108.800 -0.234 0.000 2.358 170 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.224 170 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.224 170 G C 0.186 174.745 174.900 -0.570 0.000 1.073 170 G CA 0.038 44.820 45.100 -0.530 0.000 0.635 170 G HN 0.244 nan 8.290 nan 0.000 0.509 171 L N 2.019 123.138 121.223 -0.172 0.000 2.360 171 L HA 0.516 4.855 4.340 -0.001 0.000 0.276 171 L C 0.435 177.296 176.870 -0.014 0.000 1.121 171 L CA -0.662 54.148 54.840 -0.050 0.000 0.845 171 L CB 1.509 43.642 42.059 0.123 0.000 1.143 171 L HN 0.032 nan 8.230 nan 0.000 0.452 172 V N 4.480 124.319 119.914 -0.124 0.000 2.383 172 V HA 0.340 4.460 4.120 -0.001 0.000 0.275 172 V C -0.129 175.874 176.094 -0.152 0.000 1.036 172 V CA -0.234 62.037 62.300 -0.049 0.000 0.889 172 V CB 0.898 32.698 31.823 -0.038 0.000 0.985 172 V HN 0.364 nan 8.190 nan 0.000 0.459 173 F N 2.592 122.601 119.950 0.099 0.000 2.507 173 F HA 0.850 5.376 4.527 -0.001 0.000 0.327 173 F C 0.413 176.397 175.800 0.306 0.000 1.068 173 F CA -0.500 57.622 58.000 0.203 0.000 0.965 173 F CB 2.031 41.160 39.000 0.215 0.000 1.192 173 F HN 0.552 nan 8.300 nan 0.000 0.476 174 A N 2.251 125.301 122.820 0.383 0.000 2.475 174 A HA 0.716 5.036 4.320 -0.001 0.000 0.301 174 A C -1.587 175.749 177.584 -0.414 0.000 1.059 174 A CA -0.619 51.409 52.037 -0.015 0.000 0.710 174 A CB 1.794 20.653 19.000 -0.236 0.000 1.288 174 A HN 0.654 nan 8.150 nan 0.000 0.408 175 N N 0.794 118.984 118.700 -0.851 0.000 2.369 175 N HA 0.230 4.969 4.740 -0.001 0.000 0.287 175 N C -0.340 174.779 175.510 -0.652 0.000 1.067 175 N CA -0.544 51.919 53.050 -0.979 0.000 0.888 175 N CB 1.155 38.544 38.487 -1.829 0.000 1.616 175 N HN 0.697 nan 8.380 nan 0.000 0.482 176 W N 0.507 121.653 121.300 -0.257 0.000 2.436 176 W HA 0.070 4.729 4.660 -0.001 0.000 0.284 176 W C 0.668 177.108 176.519 -0.133 0.000 1.225 176 W CA -0.112 57.145 57.345 -0.146 0.000 1.271 176 W CB 0.184 29.598 29.460 -0.077 0.000 1.114 176 W HN 0.436 nan 8.180 nan 0.000 0.559 177 D N 0.573 121.010 120.400 0.063 0.000 2.339 177 D HA 0.014 4.654 4.640 -0.001 0.000 0.256 177 D C 1.376 177.652 176.300 -0.041 0.000 1.214 177 D CA 0.037 54.078 54.000 0.068 0.000 0.877 177 D CB 1.617 42.535 40.800 0.196 0.000 1.111 177 D HN 0.011 nan 8.370 nan 0.000 0.478 178 V N 2.073 121.991 119.914 0.007 0.000 2.759 178 V HA -0.167 3.953 4.120 -0.001 0.000 0.256 178 V C 1.456 177.526 176.094 -0.039 0.000 1.080 178 V CA 1.179 63.470 62.300 -0.015 0.000 1.101 178 V CB -0.541 31.291 31.823 0.015 0.000 0.698 178 V HN 0.502 nan 8.190 nan 0.000 0.477 179 Q N 1.053 120.839 119.800 -0.024 0.000 2.408 179 Q HA 0.410 4.749 4.340 -0.001 0.000 0.205 179 Q C 1.313 177.083 176.000 -0.382 0.000 0.919 179 Q CA 0.602 56.377 55.803 -0.047 0.000 0.932 179 Q CB 0.181 29.009 28.738 0.150 0.000 1.058 179 Q HN 0.752 nan 8.270 nan 0.000 0.517 180 A N 2.959 125.396 122.820 -0.638 0.000 2.448 180 A HA 0.262 4.581 4.320 -0.001 0.000 0.239 180 A C -2.164 175.043 177.584 -0.628 0.000 1.080 180 A CA -0.900 50.386 52.037 -1.252 0.000 0.779 180 A CB -0.363 18.178 19.000 -0.764 0.000 1.026 180 A HN -0.039 nan 8.150 nan 0.000 0.499 181 P HA 0.143 nan 4.420 nan 0.000 0.272 181 P C -0.538 176.834 177.300 0.120 0.000 1.230 181 P CA -0.363 62.631 63.100 -0.176 0.000 0.788 181 P CB 0.415 32.010 31.700 -0.175 0.000 0.949 182 D N 1.909 122.344 120.400 0.059 0.000 2.368 182 D HA -0.052 4.588 4.640 -0.001 0.000 0.240 182 D C 1.132 177.310 176.300 -0.203 0.000 1.169 182 D CA -0.383 53.644 54.000 0.046 0.000 0.906 182 D CB 0.590 41.373 40.800 -0.029 0.000 1.187 182 D HN 0.121 nan 8.370 nan 0.000 0.435 183 L N 0.690 121.476 121.223 -0.728 0.000 2.043 183 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 183 L C 2.206 178.790 176.870 -0.476 0.000 1.075 183 L CA 1.808 55.985 54.840 -1.105 0.000 0.752 183 L CB -0.595 40.650 42.059 -1.358 0.000 0.891 183 L HN 0.401 nan 8.230 nan 0.000 0.432 184 E N -0.921 119.105 120.200 -0.290 0.000 2.077 184 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 184 E C 2.050 178.590 176.600 -0.099 0.000 0.989 184 E CA 1.852 58.156 56.400 -0.161 0.000 0.800 184 E CB -0.530 29.123 29.700 -0.078 0.000 0.746 184 E HN 0.570 nan 8.360 nan 0.000 0.452 185 T N 0.723 115.228 114.554 -0.082 0.000 2.821 185 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 185 T C 1.724 176.422 174.700 -0.003 0.000 1.046 185 T CA 0.978 63.038 62.100 -0.067 0.000 1.139 185 T CB -0.444 68.357 68.868 -0.112 0.000 0.871 185 T HN 0.209 nan 8.240 nan 0.000 0.454 186 Y N 1.884 122.147 120.300 -0.062 0.000 2.128 186 Y HA -0.104 4.445 4.550 -0.001 0.000 0.284 186 Y C 1.986 178.079 175.900 0.323 0.000 1.154 186 Y CA 1.254 59.477 58.100 0.205 0.000 1.149 186 Y CB -0.429 38.117 38.460 0.143 0.000 0.976 186 Y HN 0.111 nan 8.280 nan 0.000 0.505 187 L N -0.881 120.409 121.223 0.111 0.000 2.027 187 L HA 0.028 4.367 4.340 -0.001 0.000 0.206 187 L C 2.082 178.999 176.870 0.079 0.000 1.074 187 L CA 0.778 55.566 54.840 -0.086 0.000 0.745 187 L CB -1.366 40.484 42.059 -0.348 0.000 0.898 187 L HN 0.523 nan 8.230 nan 0.000 0.433 188 G N 1.404 110.242 108.800 0.064 0.000 2.583 188 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.292 188 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.292 188 G C 0.353 175.326 174.900 0.122 0.000 1.203 188 G CA 0.435 45.602 45.100 0.111 0.000 0.987 188 G HN 0.538 nan 8.290 nan 0.000 0.554 189 D N 1.483 122.013 120.400 0.217 0.000 2.323 189 D HA 0.448 5.087 4.640 -0.001 0.000 0.239 189 D C 1.797 178.265 176.300 0.279 0.000 1.129 189 D CA 1.350 55.487 54.000 0.229 0.000 0.865 189 D CB -0.314 40.659 40.800 0.288 0.000 0.913 189 D HN 0.973 nan 8.370 nan 0.000 0.517 190 A N 0.419 123.422 122.820 0.304 0.000 2.178 190 A HA 0.057 4.376 4.320 -0.001 0.000 0.211 190 A C 2.200 179.831 177.584 0.077 0.000 1.157 190 A CA -0.040 52.166 52.037 0.282 0.000 0.780 190 A CB -0.262 18.935 19.000 0.329 0.000 0.828 190 A HN 0.089 nan 8.150 nan 0.000 0.476 191 R N 0.140 120.624 120.500 -0.026 0.000 2.091 191 R HA -0.118 4.222 4.340 -0.001 0.000 0.238 191 R C -0.808 175.482 176.300 -0.016 0.000 1.136 191 R CA 1.860 57.916 56.100 -0.072 0.000 0.959 191 R CB -1.432 28.835 30.300 -0.054 0.000 0.856 191 R HN 0.359 nan 8.270 nan 0.000 0.437 192 P HA -0.181 nan 4.420 nan 0.000 0.216 192 P C 0.601 177.643 177.300 -0.430 0.000 1.150 192 P CA 1.472 64.363 63.100 -0.347 0.000 0.843 192 P CB -0.066 31.282 31.700 -0.586 0.000 0.787 193 Y N -1.814 118.358 120.300 -0.214 0.000 2.395 193 Y HA -0.007 4.542 4.550 -0.001 0.000 0.293 193 Y C 2.473 178.391 175.900 0.031 0.000 1.123 193 Y CA 0.757 58.745 58.100 -0.185 0.000 1.227 193 Y CB -0.851 37.440 38.460 -0.283 0.000 1.012 193 Y HN -0.127 nan 8.280 nan 0.000 0.552 194 M N -0.387 119.345 119.600 0.220 0.000 2.200 194 M HA -0.182 4.297 4.480 -0.001 0.000 0.265 194 M C 1.163 177.555 176.300 0.153 0.000 1.066 194 M CA 1.380 56.828 55.300 0.247 0.000 1.127 194 M CB -0.218 32.508 32.600 0.209 0.000 1.379 194 M HN 0.113 nan 8.290 nan 0.000 0.420 195 D N 0.329 120.796 120.400 0.111 0.000 2.263 195 D HA -0.100 4.539 4.640 -0.001 0.000 0.208 195 D C 2.078 178.380 176.300 0.004 0.000 0.971 195 D CA 1.013 55.045 54.000 0.053 0.000 0.867 195 D CB -0.353 40.458 40.800 0.018 0.000 0.929 195 D HN 0.170 nan 8.370 nan 0.000 0.492 196 V N 0.794 120.712 119.914 0.007 0.000 2.469 196 V HA -0.233 3.886 4.120 -0.001 0.000 0.251 196 V C 2.289 178.474 176.094 0.152 0.000 1.064 196 V CA 1.471 63.794 62.300 0.039 0.000 1.066 196 V CB -0.319 31.556 31.823 0.087 0.000 0.667 196 V HN 0.246 nan 8.190 nan 0.000 0.461 197 M N -1.518 118.175 119.600 0.155 0.000 2.552 197 M HA 0.138 4.618 4.480 -0.001 0.000 0.264 197 M C 1.724 178.059 176.300 0.058 0.000 1.159 197 M CA 1.318 56.707 55.300 0.148 0.000 1.176 197 M CB 0.323 32.973 32.600 0.083 0.000 1.327 197 M HN 0.222 nan 8.290 nan 0.000 0.481 198 L N -1.094 120.147 121.223 0.029 0.000 2.463 198 L HA 0.114 4.453 4.340 -0.001 0.000 0.219 198 L C 0.511 177.369 176.870 -0.020 0.000 1.088 198 L CA 0.307 55.151 54.840 0.007 0.000 0.849 198 L CB 0.128 42.197 42.059 0.017 0.000 1.012 198 L HN 0.135 nan 8.230 nan 0.000 0.468 199 D N -0.462 119.924 120.400 -0.023 0.000 2.623 199 D HA 0.106 4.745 4.640 -0.001 0.000 0.252 199 D C 1.557 177.825 176.300 -0.053 0.000 1.294 199 D CA 0.017 53.990 54.000 -0.046 0.000 0.824 199 D CB 0.403 41.182 40.800 -0.036 0.000 1.070 199 D HN -0.024 nan 8.370 nan 0.000 0.487 200 R N -0.732 119.734 120.500 -0.057 0.000 2.193 200 R HA 0.103 4.442 4.340 -0.001 0.000 0.213 200 R C 0.520 176.777 176.300 -0.072 0.000 1.055 200 R CA 0.828 56.872 56.100 -0.093 0.000 0.995 200 R CB 0.155 30.387 30.300 -0.112 0.000 0.893 200 R HN 0.182 nan 8.270 nan 0.000 0.459 201 T N -2.462 112.067 114.554 -0.042 0.000 2.903 201 T HA 0.276 4.625 4.350 -0.001 0.000 0.299 201 T C -2.321 172.360 174.700 -0.032 0.000 1.093 201 T CA -1.893 60.190 62.100 -0.029 0.000 1.002 201 T CB 2.546 71.414 68.868 -0.000 0.000 1.127 201 T HN -0.236 nan 8.240 nan 0.000 0.488 202 P HA 0.062 nan 4.420 nan 0.000 0.223 202 P C 1.306 178.590 177.300 -0.027 0.000 1.151 202 P CA 0.563 63.643 63.100 -0.034 0.000 0.787 202 P CB -0.201 31.481 31.700 -0.031 0.000 0.788 203 A N -0.297 122.514 122.820 -0.015 0.000 2.167 203 A HA 0.421 4.741 4.320 -0.001 0.000 0.214 203 A C 1.228 178.810 177.584 -0.004 0.000 1.151 203 A CA 0.812 52.845 52.037 -0.007 0.000 0.735 203 A CB -1.203 17.799 19.000 0.003 0.000 0.802 203 A HN 0.385 nan 8.150 nan 0.000 0.467 204 G N -0.942 107.854 108.800 -0.007 0.000 2.829 204 G HA2 0.013 3.973 3.960 -0.001 0.000 0.628 204 G HA3 0.013 3.973 3.960 -0.001 0.000 0.628 204 G C 0.085 175.001 174.900 0.028 0.000 1.412 204 G CA -0.160 44.941 45.100 0.003 0.000 0.864 204 G HN 1.435 nan 8.290 nan 0.000 0.544 205 T N -2.699 111.892 114.554 0.061 0.000 2.882 205 T HA 0.653 5.002 4.350 -0.001 0.000 0.287 205 T C 0.210 174.928 174.700 0.030 0.000 1.014 205 T CA -0.018 62.109 62.100 0.046 0.000 1.049 205 T CB 2.047 70.956 68.868 0.067 0.000 1.001 205 T HN 1.988 nan 8.240 nan 0.000 0.525 206 V N 0.588 120.423 119.914 -0.132 0.000 2.789 206 V HA 0.714 4.833 4.120 -0.001 0.000 0.311 206 V C -0.174 175.670 176.094 -0.417 0.000 1.073 206 V CA -0.945 61.201 62.300 -0.256 0.000 0.921 206 V CB 1.599 33.361 31.823 -0.102 0.000 1.009 206 V HN 1.415 nan 8.190 nan 0.000 0.426 207 A N 6.723 129.164 122.820 -0.631 0.000 2.409 207 A HA 0.632 4.951 4.320 -0.001 0.000 0.262 207 A C -0.008 177.485 177.584 -0.151 0.000 1.113 207 A CA -0.307 51.506 52.037 -0.373 0.000 0.790 207 A CB 0.005 18.665 19.000 -0.565 0.000 1.046 207 A HN 0.810 nan 8.150 nan 0.000 0.496 208 I N 2.078 122.638 120.570 -0.017 0.000 2.692 208 I HA 0.150 4.320 4.170 -0.001 0.000 0.284 208 I C 1.501 177.656 176.117 0.064 0.000 1.159 208 I CA 0.110 61.427 61.300 0.028 0.000 1.423 208 I CB 0.531 38.572 38.000 0.068 0.000 1.380 208 I HN 0.774 nan 8.210 nan 0.000 0.580 209 G N 3.842 112.669 108.800 0.046 0.000 2.391 209 G HA2 0.403 4.362 3.960 -0.001 0.000 0.234 209 G HA3 0.403 4.362 3.960 -0.001 0.000 0.234 209 G C 0.284 175.231 174.900 0.078 0.000 1.284 209 G CA 0.434 45.567 45.100 0.056 0.000 0.873 209 G HN 1.195 nan 8.290 nan 0.000 0.549 210 G N 0.461 109.303 108.800 0.071 0.000 2.911 210 G HA2 0.227 4.187 3.960 -0.001 0.000 0.686 210 G HA3 0.227 4.187 3.960 -0.001 0.000 0.686 210 G C -0.613 174.340 174.900 0.089 0.000 1.136 210 G CA -0.069 45.065 45.100 0.056 0.000 0.764 210 G HN 1.233 nan 8.290 nan 0.000 0.626 211 M N 2.842 122.454 119.600 0.021 0.000 2.090 211 M HA 0.416 4.896 4.480 -0.001 0.000 0.277 211 M C 0.450 176.753 176.300 0.005 0.000 0.935 211 M CA -0.787 54.537 55.300 0.040 0.000 0.966 211 M CB 1.218 33.763 32.600 -0.092 0.000 1.635 211 M HN 0.740 nan 8.290 nan 0.000 0.446 212 Q N 3.840 123.715 119.800 0.125 0.000 2.332 212 Q HA 0.363 4.702 4.340 -0.001 0.000 0.263 212 Q C -1.320 174.765 176.000 0.143 0.000 0.979 212 Q CA -0.123 55.787 55.803 0.179 0.000 0.885 212 Q CB 0.965 29.904 28.738 0.336 0.000 1.218 212 Q HN 0.561 nan 8.270 nan 0.000 0.405 213 K N 2.811 123.273 120.400 0.103 0.000 2.471 213 K HA 0.531 4.850 4.320 -0.001 0.000 0.252 213 K C -1.527 175.260 176.600 0.312 0.000 0.938 213 K CA -0.522 55.752 56.287 -0.021 0.000 0.796 213 K CB 1.261 33.485 32.500 -0.460 0.000 1.161 213 K HN 0.784 nan 8.250 nan 0.000 0.425 214 W N 0.196 121.587 121.300 0.152 0.000 3.047 214 W HA 0.683 5.342 4.660 -0.001 0.000 0.341 214 W C -1.802 174.856 176.519 0.231 0.000 1.225 214 W CA -1.088 56.358 57.345 0.168 0.000 1.150 214 W CB 0.535 30.083 29.460 0.148 0.000 1.470 214 W HN 0.088 nan 8.180 nan 0.000 0.578 215 V N 3.098 123.250 119.914 0.397 0.000 2.409 215 V HA 0.460 4.579 4.120 -0.001 0.000 0.291 215 V C -0.238 176.050 176.094 0.323 0.000 1.020 215 V CA -0.871 61.589 62.300 0.266 0.000 0.848 215 V CB 1.056 33.004 31.823 0.209 0.000 0.990 215 V HN 0.508 nan 8.190 nan 0.000 0.430 216 I N 6.961 127.697 120.570 0.277 0.000 2.406 216 I HA 0.394 4.563 4.170 -0.001 0.000 0.290 216 I C -2.249 173.998 176.117 0.217 0.000 0.999 216 I CA -2.074 59.410 61.300 0.307 0.000 1.124 216 I CB 2.760 41.015 38.000 0.425 0.000 1.289 216 I HN 0.413 nan 8.210 nan 0.000 0.441 217 P HA 0.095 nan 4.420 nan 0.000 0.230 217 P C -0.576 176.801 177.300 0.129 0.000 1.791 217 P CA -0.074 63.103 63.100 0.128 0.000 1.020 217 P CB -0.388 31.374 31.700 0.102 0.000 1.977 218 C N -0.215 119.171 119.300 0.144 0.000 3.291 218 C HA 0.520 4.980 4.460 -0.001 0.000 0.316 218 C C -0.013 175.043 174.990 0.110 0.000 1.391 218 C CA -1.252 57.847 59.018 0.134 0.000 1.394 218 C CB 1.214 29.050 27.740 0.161 0.000 1.744 218 C HN 0.317 nan 8.230 nan 0.000 0.461 219 N N 1.390 120.174 118.700 0.139 0.000 2.479 219 N HA 0.047 4.787 4.740 -0.001 0.000 0.257 219 N C 1.185 176.636 175.510 -0.099 0.000 1.232 219 N CA 0.312 53.381 53.050 0.032 0.000 0.920 219 N CB 0.668 39.127 38.487 -0.046 0.000 1.105 219 N HN 1.009 nan 8.380 nan 0.000 0.444 220 W N 4.484 125.727 121.300 -0.096 0.000 2.392 220 W HA -0.066 4.593 4.660 -0.001 0.000 0.279 220 W C 0.841 177.141 176.519 -0.365 0.000 1.225 220 W CA 0.321 57.551 57.345 -0.190 0.000 1.233 220 W CB -0.464 29.017 29.460 0.034 0.000 1.122 220 W HN 0.513 nan 8.180 nan 0.000 0.561 221 K N 0.276 120.033 120.400 -1.072 0.000 2.211 221 K HA -0.087 4.232 4.320 -0.001 0.000 0.203 221 K C 1.918 178.106 176.600 -0.686 0.000 1.050 221 K CA 1.504 57.130 56.287 -1.101 0.000 0.945 221 K CB -0.627 31.104 32.500 -1.281 0.000 0.732 221 K HN 0.092 nan 8.250 nan 0.000 0.451 222 F N 0.963 120.547 119.950 -0.610 0.000 2.134 222 F HA -0.215 4.311 4.527 -0.001 0.000 0.299 222 F C 2.538 177.726 175.800 -1.021 0.000 1.097 222 F CA 0.899 58.444 58.000 -0.759 0.000 1.264 222 F CB -0.198 38.211 39.000 -0.985 0.000 1.001 222 F HN 0.053 nan 8.300 nan 0.000 0.479 223 A N -0.009 122.076 122.820 -1.225 0.000 1.897 223 A HA -0.026 4.293 4.320 -0.001 0.000 0.215 223 A C 2.334 179.389 177.584 -0.881 0.000 1.181 223 A CA 1.459 52.559 52.037 -1.562 0.000 0.620 223 A CB -1.195 16.348 19.000 -2.428 0.000 0.821 223 A HN 0.296 nan 8.150 nan 0.000 0.443 224 A N -0.399 121.988 122.820 -0.721 0.000 1.902 224 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 224 A C 2.068 179.624 177.584 -0.048 0.000 1.181 224 A CA 1.749 53.674 52.037 -0.187 0.000 0.623 224 A CB -0.508 18.489 19.000 -0.004 0.000 0.818 224 A HN 0.636 nan 8.150 nan 0.000 0.443 225 E N -0.592 119.500 120.200 -0.179 0.000 2.106 225 E HA -0.239 4.110 4.350 -0.001 0.000 0.192 225 E C 2.186 178.795 176.600 0.015 0.000 0.984 225 E CA 1.187 57.527 56.400 -0.100 0.000 0.806 225 E CB -0.175 29.471 29.700 -0.090 0.000 0.750 225 E HN 0.756 nan 8.360 nan 0.000 0.458 226 Q N -0.645 119.174 119.800 0.032 0.000 2.084 226 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 226 Q C 1.728 177.730 176.000 0.003 0.000 0.978 226 Q CA 1.353 57.182 55.803 0.045 0.000 0.844 226 Q CB -0.031 28.806 28.738 0.166 0.000 0.898 226 Q HN 0.281 nan 8.270 nan 0.000 0.426 227 F N -1.040 118.939 119.950 0.048 0.000 2.615 227 F HA -0.072 4.454 4.527 -0.001 0.000 0.297 227 F C 2.381 178.301 175.800 0.201 0.000 1.124 227 F CA 0.290 58.366 58.000 0.128 0.000 1.451 227 F CB -0.413 38.754 39.000 0.278 0.000 1.103 227 F HN 0.270 nan 8.300 nan 0.000 0.569 228 C N -1.575 117.895 119.300 0.283 0.000 2.466 228 C HA -0.014 4.445 4.460 -0.001 0.000 0.278 228 C C 2.657 177.797 174.990 0.251 0.000 1.288 228 C CA 1.667 60.819 59.018 0.224 0.000 1.722 228 C CB -0.712 27.098 27.740 0.117 0.000 2.017 228 C HN 0.414 nan 8.230 nan 0.000 0.488 229 S N -1.775 114.015 115.700 0.150 0.000 2.733 229 S HA 0.173 4.643 4.470 -0.001 0.000 0.270 229 S C -0.374 174.251 174.600 0.042 0.000 1.062 229 S CA -0.069 58.213 58.200 0.135 0.000 1.256 229 S CB -0.233 63.003 63.200 0.060 0.000 1.187 229 S HN 0.618 nan 8.310 nan 0.000 0.666 230 D N 1.814 122.110 120.400 -0.173 0.000 2.540 230 D HA 0.305 4.944 4.640 -0.001 0.000 0.251 230 D C 0.573 176.860 176.300 -0.020 0.000 1.159 230 D CA -0.244 53.736 54.000 -0.033 0.000 0.974 230 D CB 0.914 41.727 40.800 0.021 0.000 0.996 230 D HN 0.257 nan 8.370 nan 0.000 0.512 231 M N 2.621 122.265 119.600 0.073 0.000 2.388 231 M HA 0.020 4.500 4.480 -0.001 0.000 0.265 231 M C 1.442 177.978 176.300 0.394 0.000 1.088 231 M CA 0.953 56.356 55.300 0.173 0.000 1.134 231 M CB -0.321 32.316 32.600 0.061 0.000 1.384 231 M HN 0.432 nan 8.290 nan 0.000 0.447 232 Y N 0.492 120.971 120.300 0.299 0.000 2.132 232 Y HA -0.443 4.106 4.550 -0.001 0.000 0.280 232 Y C 2.676 178.582 175.900 0.011 0.000 1.193 232 Y CA 2.343 60.476 58.100 0.055 0.000 1.157 232 Y CB -0.362 38.128 38.460 0.050 0.000 0.966 232 Y HN 0.570 nan 8.280 nan 0.000 0.511 233 H N -0.919 118.166 119.070 0.024 0.000 2.387 233 H HA -0.094 4.461 4.556 -0.001 0.000 0.299 233 H C 1.997 177.308 175.328 -0.029 0.000 1.090 233 H CA 1.459 57.461 56.048 -0.075 0.000 1.332 233 H CB -0.698 29.056 29.762 -0.013 0.000 1.386 233 H HN 0.410 nan 8.280 nan 0.000 0.516 234 A N 0.872 123.298 122.820 -0.657 0.000 2.067 234 A HA 0.147 4.467 4.320 -0.001 0.000 0.217 234 A C 2.629 180.229 177.584 0.028 0.000 1.156 234 A CA 0.771 52.653 52.037 -0.258 0.000 0.683 234 A CB -0.771 18.155 19.000 -0.123 0.000 0.808 234 A HN 0.593 nan 8.150 nan 0.000 0.455 235 G N -1.008 107.824 108.800 0.053 0.000 2.985 235 G HA2 0.219 4.179 3.960 -0.001 0.000 0.209 235 G HA3 0.219 4.179 3.960 -0.001 0.000 0.209 235 G C 1.099 175.909 174.900 -0.151 0.000 1.165 235 G CA 1.515 46.669 45.100 0.091 0.000 0.776 235 G HN 0.614 nan 8.290 nan 0.000 0.541 236 T N -2.828 111.582 114.554 -0.240 0.000 2.995 236 T HA 0.151 4.501 4.350 -0.001 0.000 0.170 236 T C 2.025 176.613 174.700 -0.185 0.000 0.844 236 T CA 1.418 63.348 62.100 -0.282 0.000 1.137 236 T CB 0.184 68.755 68.868 -0.495 0.000 2.193 236 T HN 0.061 nan 8.240 nan 0.000 0.384 237 T N -1.202 113.230 114.554 -0.204 0.000 2.969 237 T HA 0.187 4.537 4.350 -0.001 0.000 0.250 237 T C 1.961 176.556 174.700 -0.175 0.000 1.021 237 T CA 0.728 62.732 62.100 -0.160 0.000 1.003 237 T CB -0.750 68.029 68.868 -0.148 0.000 1.040 237 T HN 0.380 nan 8.240 nan 0.000 0.492 238 T N 1.687 116.098 114.554 -0.238 0.000 2.759 238 T HA -0.096 4.254 4.350 -0.001 0.000 0.269 238 T C 0.966 175.394 174.700 -0.453 0.000 1.042 238 T CA 1.242 63.118 62.100 -0.374 0.000 1.140 238 T CB -0.299 68.300 68.868 -0.447 0.000 0.864 238 T HN 0.514 nan 8.240 nan 0.000 0.455 239 H N 0.035 119.071 119.070 -0.057 0.000 2.475 239 H HA 0.399 4.954 4.556 -0.001 0.000 0.276 239 H C 1.477 176.737 175.328 -0.114 0.000 1.126 239 H CA -0.317 55.691 56.048 -0.067 0.000 1.023 239 H CB -0.162 29.682 29.762 0.138 0.000 1.669 239 H HN 0.272 nan 8.280 nan 0.000 0.573 240 L N 0.624 121.825 121.223 -0.036 0.000 2.042 240 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 240 L C 2.509 179.322 176.870 -0.095 0.000 1.076 240 L CA 1.885 56.694 54.840 -0.053 0.000 0.749 240 L CB -0.277 41.743 42.059 -0.065 0.000 0.893 240 L HN 0.269 nan 8.230 nan 0.000 0.432 241 S N -0.626 114.996 115.700 -0.129 0.000 2.414 241 S HA -0.042 4.427 4.470 -0.001 0.000 0.227 241 S C 2.075 176.513 174.600 -0.270 0.000 1.022 241 S CA 0.625 58.728 58.200 -0.162 0.000 0.958 241 S CB -0.739 62.376 63.200 -0.142 0.000 0.797 241 S HN 0.397 nan 8.310 nan 0.000 0.493 242 G N 2.285 110.822 108.800 -0.438 0.000 2.408 242 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.217 242 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.217 242 G C 1.370 175.783 174.900 -0.811 0.000 1.150 242 G CA 0.872 45.376 45.100 -0.993 0.000 0.776 242 G HN 0.454 nan 8.290 nan 0.000 0.542 243 I N 0.520 120.868 120.570 -0.371 0.000 2.202 243 I HA -0.064 4.105 4.170 -0.001 0.000 0.242 243 I C 2.641 178.714 176.117 -0.073 0.000 1.091 243 I CA 0.690 61.958 61.300 -0.053 0.000 1.368 243 I CB -1.071 36.956 38.000 0.047 0.000 1.058 243 I HN 0.146 nan 8.210 nan 0.000 0.410 244 L N 1.443 122.602 121.223 -0.106 0.000 2.127 244 L HA -0.162 4.178 4.340 -0.001 0.000 0.211 244 L C 2.537 179.354 176.870 -0.088 0.000 1.089 244 L CA 2.029 56.819 54.840 -0.083 0.000 0.757 244 L CB -0.648 41.358 42.059 -0.088 0.000 0.899 244 L HN 0.195 nan 8.230 nan 0.000 0.434 245 A N -0.823 121.916 122.820 -0.134 0.000 1.930 245 A HA -0.003 4.317 4.320 -0.001 0.000 0.217 245 A C 2.055 179.599 177.584 -0.067 0.000 1.175 245 A CA 1.300 53.267 52.037 -0.118 0.000 0.627 245 A CB -1.223 17.672 19.000 -0.175 0.000 0.815 245 A HN 0.497 nan 8.150 nan 0.000 0.443 246 G N -0.267 108.508 108.800 -0.042 0.000 3.383 246 G HA2 0.445 4.404 3.960 -0.001 0.000 0.251 246 G HA3 0.445 4.404 3.960 -0.001 0.000 0.251 246 G C 0.267 175.177 174.900 0.016 0.000 1.203 246 G CA 0.289 45.398 45.100 0.015 0.000 0.852 246 G HN 0.665 nan 8.290 nan 0.000 0.531 247 I N -2.985 117.583 120.570 -0.003 0.000 2.689 247 I HA 0.586 4.755 4.170 -0.001 0.000 0.299 247 I C -2.431 173.682 176.117 -0.007 0.000 1.059 247 I CA -3.150 58.150 61.300 0.000 0.000 1.055 247 I CB 2.168 40.168 38.000 -0.000 0.000 1.243 247 I HN -0.254 nan 8.210 nan 0.000 0.425 248 P HA 0.154 nan 4.420 nan 0.000 0.266 248 P C -2.226 175.068 177.300 -0.010 0.000 1.193 248 P CA -0.941 62.156 63.100 -0.005 0.000 0.770 248 P CB -0.181 31.519 31.700 -0.000 0.000 0.836 249 P HA -0.177 nan 4.420 nan 0.000 0.220 249 P C 1.092 178.385 177.300 -0.013 0.000 1.144 249 P CA 1.451 64.542 63.100 -0.015 0.000 0.800 249 P CB 0.101 31.792 31.700 -0.015 0.000 0.772 250 E N -1.322 118.873 120.200 -0.009 0.000 2.072 250 E HA 0.001 4.350 4.350 -0.001 0.000 0.190 250 E C 0.987 177.583 176.600 -0.007 0.000 0.982 250 E CA 0.598 56.994 56.400 -0.007 0.000 0.803 250 E CB -0.502 29.196 29.700 -0.004 0.000 0.755 250 E HN 0.239 nan 8.360 nan 0.000 0.453 251 M N 2.600 122.197 119.600 -0.006 0.000 2.227 251 M HA 0.010 4.490 4.480 -0.001 0.000 0.349 251 M C -0.205 176.089 176.300 -0.011 0.000 1.443 251 M CA -0.020 55.276 55.300 -0.006 0.000 1.110 251 M CB 0.294 32.892 32.600 -0.003 0.000 1.773 251 M HN 0.137 nan 8.290 nan 0.000 0.463 252 D N 3.506 123.898 120.400 -0.012 0.000 2.549 252 D HA 0.185 4.824 4.640 -0.001 0.000 0.270 252 D C 0.764 177.055 176.300 -0.016 0.000 1.181 252 D CA -0.605 53.385 54.000 -0.017 0.000 1.070 252 D CB 0.833 41.623 40.800 -0.017 0.000 1.154 252 D HN 0.524 nan 8.370 nan 0.000 0.602 253 L N -0.038 121.173 121.223 -0.020 0.000 2.450 253 L HA -0.145 4.194 4.340 -0.001 0.000 0.224 253 L C 2.366 179.228 176.870 -0.013 0.000 1.149 253 L CA 0.693 55.522 54.840 -0.019 0.000 0.816 253 L CB -0.289 41.754 42.059 -0.026 0.000 0.932 253 L HN 0.317 nan 8.230 nan 0.000 0.449 254 S N -0.583 115.110 115.700 -0.012 0.000 2.345 254 S HA -0.212 4.257 4.470 -0.001 0.000 0.220 254 S C 1.855 176.453 174.600 -0.004 0.000 1.031 254 S CA 1.025 59.220 58.200 -0.008 0.000 0.996 254 S CB -0.148 63.047 63.200 -0.008 0.000 0.882 254 S HN 0.389 nan 8.310 nan 0.000 0.445 255 Q N 1.252 121.050 119.800 -0.003 0.000 2.224 255 Q HA 0.250 4.590 4.340 -0.001 0.000 0.203 255 Q C 0.767 176.769 176.000 0.002 0.000 0.970 255 Q CA 0.717 56.520 55.803 0.000 0.000 0.865 255 Q CB -0.404 28.335 28.738 0.000 0.000 0.922 255 Q HN 0.538 nan 8.270 nan 0.000 0.445 256 A N 0.954 123.775 122.820 0.001 0.000 2.524 256 A HA 0.109 4.428 4.320 -0.001 0.000 0.250 256 A C -0.104 177.483 177.584 0.004 0.000 1.078 256 A CA -0.170 51.870 52.037 0.005 0.000 0.761 256 A CB 0.115 19.118 19.000 0.006 0.000 1.012 256 A HN 0.129 nan 8.150 nan 0.000 0.500 257 Q N 1.965 121.767 119.800 0.004 0.000 2.267 257 Q HA 0.518 4.858 4.340 -0.001 0.000 0.255 257 Q C -0.730 175.264 176.000 -0.011 0.000 0.923 257 Q CA 0.016 55.819 55.803 -0.001 0.000 0.925 257 Q CB 0.602 29.338 28.738 -0.002 0.000 1.195 257 Q HN 0.632 nan 8.270 nan 0.000 0.417 258 I N 6.654 127.221 120.570 -0.005 0.000 2.352 258 I HA 0.283 4.452 4.170 -0.001 0.000 0.290 258 I C -1.900 174.195 176.117 -0.038 0.000 1.036 258 I CA -2.096 59.201 61.300 -0.004 0.000 1.336 258 I CB 0.848 38.863 38.000 0.025 0.000 1.407 258 I HN 0.539 nan 8.210 nan 0.000 0.497 259 P HA 0.168 nan 4.420 nan 0.000 0.276 259 P C 0.418 177.645 177.300 -0.122 0.000 1.230 259 P CA -0.235 62.646 63.100 -0.365 0.000 0.776 259 P CB 0.909 31.901 31.700 -1.180 0.000 0.888 260 T N -1.301 113.246 114.554 -0.011 0.000 2.980 260 T HA 0.218 4.567 4.350 -0.001 0.000 0.252 260 T C 0.404 175.206 174.700 0.170 0.000 0.962 260 T CA -0.117 62.101 62.100 0.197 0.000 0.932 260 T CB -0.052 68.959 68.868 0.238 0.000 1.188 260 T HN 0.058 nan 8.240 nan 0.000 0.500 261 K N 1.823 122.289 120.400 0.110 0.000 2.258 261 K HA 0.697 5.016 4.320 -0.001 0.000 0.284 261 K C 0.313 176.984 176.600 0.119 0.000 1.051 261 K CA 0.378 56.755 56.287 0.150 0.000 0.923 261 K CB 1.166 33.752 32.500 0.144 0.000 1.046 261 K HN 0.574 nan 8.250 nan 0.000 0.474 262 G N 1.746 110.549 108.800 0.005 0.000 2.313 262 G HA2 0.158 4.118 3.960 -0.001 0.000 0.296 262 G HA3 0.158 4.118 3.960 -0.001 0.000 0.296 262 G C -1.660 172.928 174.900 -0.521 0.000 1.356 262 G CA -0.854 44.095 45.100 -0.252 0.000 0.833 262 G HN 0.474 nan 8.290 nan 0.000 0.552 263 N N -0.531 117.509 118.700 -1.100 0.000 2.509 263 N HA 0.571 5.310 4.740 -0.001 0.000 0.280 263 N C -1.252 173.341 175.510 -1.529 0.000 1.306 263 N CA -0.577 51.788 53.050 -1.143 0.000 0.782 263 N CB 2.614 40.502 38.487 -0.999 0.000 1.493 263 N HN 0.667 nan 8.380 nan 0.000 0.498 264 Q N 0.827 120.068 119.800 -0.933 0.000 2.347 264 Q HA 0.422 4.761 4.340 -0.001 0.000 0.271 264 Q C -1.821 173.993 176.000 -0.310 0.000 1.064 264 Q CA -0.629 54.774 55.803 -0.668 0.000 0.800 264 Q CB 1.883 30.398 28.738 -0.372 0.000 1.304 264 Q HN 0.527 nan 8.270 nan 0.000 0.438 265 F N 3.386 123.142 119.950 -0.324 0.000 2.458 265 F HA 0.566 5.093 4.527 -0.001 0.000 0.336 265 F C -1.116 174.604 175.800 -0.133 0.000 1.114 265 F CA -0.739 57.152 58.000 -0.182 0.000 0.987 265 F CB 1.238 39.999 39.000 -0.398 0.000 1.130 265 F HN 0.522 nan 8.300 nan 0.000 0.458 266 R N 5.291 125.256 120.500 -0.892 0.000 2.393 266 R HA 0.741 5.080 4.340 -0.001 0.000 0.315 266 R C -0.889 174.678 176.300 -1.221 0.000 0.952 266 R CA -0.778 54.801 56.100 -0.868 0.000 0.842 266 R CB 1.276 31.336 30.300 -0.400 0.000 1.163 266 R HN 0.920 nan 8.270 nan 0.000 0.450 267 A N 3.227 125.436 122.820 -1.018 0.000 2.483 267 A HA 0.283 4.603 4.320 -0.001 0.000 0.238 267 A C 1.218 178.682 177.584 -0.201 0.000 1.070 267 A CA 0.559 52.340 52.037 -0.427 0.000 0.770 267 A CB 0.449 19.418 19.000 -0.052 0.000 1.008 267 A HN 1.022 nan 8.150 nan 0.000 0.497 268 A N 1.459 124.293 122.820 0.024 0.000 1.972 268 A HA 0.118 4.438 4.320 -0.001 0.000 0.219 268 A C 0.554 178.207 177.584 0.115 0.000 1.169 268 A CA 1.466 53.545 52.037 0.069 0.000 0.635 268 A CB -0.195 18.890 19.000 0.142 0.000 0.810 268 A HN 1.169 nan 8.150 nan 0.000 0.446 269 W N -3.101 118.124 121.300 -0.125 0.000 3.256 269 W HA 0.453 5.112 4.660 -0.001 0.000 0.324 269 W C 0.463 176.692 176.519 -0.484 0.000 1.196 269 W CA 0.205 57.422 57.345 -0.213 0.000 1.206 269 W CB 1.195 30.593 29.460 -0.102 0.000 1.385 269 W HN 0.717 nan 8.180 nan 0.000 0.522 270 G N 1.680 109.527 108.800 -1.588 0.000 2.255 270 G HA2 0.184 4.143 3.960 -0.001 0.000 0.196 270 G HA3 0.184 4.143 3.960 -0.001 0.000 0.196 270 G C 0.988 174.699 174.900 -1.982 0.000 0.998 270 G CA 0.559 44.319 45.100 -2.233 0.000 0.656 270 G HN 2.176 nan 8.290 nan 0.000 0.490 271 G N -0.303 107.730 108.800 -1.278 0.000 2.159 271 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.256 271 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.256 271 G C 0.351 175.017 174.900 -0.389 0.000 0.977 271 G CA 0.949 45.586 45.100 -0.771 0.000 0.652 271 G HN 1.392 nan 8.290 nan 0.000 0.531 272 H N 0.496 119.461 119.070 -0.175 0.000 2.671 272 H HA 0.588 5.144 4.556 -0.001 0.000 0.372 272 H C 0.842 176.123 175.328 -0.077 0.000 1.227 272 H CA 0.551 56.592 56.048 -0.012 0.000 1.426 272 H CB 1.089 30.897 29.762 0.077 0.000 1.480 272 H HN 0.927 nan 8.280 nan 0.000 0.611 273 G N -1.010 107.883 108.800 0.156 0.000 2.632 273 G HA2 0.420 4.380 3.960 -0.001 0.000 0.292 273 G HA3 0.420 4.380 3.960 -0.001 0.000 0.292 273 G C -1.343 173.639 174.900 0.137 0.000 1.465 273 G CA -0.401 44.732 45.100 0.054 0.000 0.824 273 G HN 0.645 nan 8.290 nan 0.000 0.509 274 S N -1.366 114.397 115.700 0.105 0.000 2.550 274 S HA 0.896 5.365 4.470 -0.001 0.000 0.270 274 S C -0.282 174.184 174.600 -0.224 0.000 1.145 274 S CA 0.160 58.328 58.200 -0.054 0.000 0.852 274 S CB 1.790 64.968 63.200 -0.038 0.000 1.119 274 S HN 1.900 nan 8.310 nan 0.000 0.465 275 G N 1.453 109.827 108.800 -0.710 0.000 2.659 275 G HA2 0.764 4.723 3.960 -0.001 0.000 0.296 275 G HA3 0.764 4.723 3.960 -0.001 0.000 0.296 275 G C -1.798 172.799 174.900 -0.506 0.000 1.369 275 G CA -0.632 43.995 45.100 -0.789 0.000 0.937 275 G HN 0.978 nan 8.290 nan 0.000 0.485 276 W N 0.274 121.243 121.300 -0.552 0.000 3.248 276 W HA 0.675 5.334 4.660 -0.001 0.000 0.311 276 W C -1.860 174.422 176.519 -0.395 0.000 1.258 276 W CA -1.982 55.089 57.345 -0.456 0.000 1.191 276 W CB 0.767 30.035 29.460 -0.319 0.000 1.389 276 W HN 0.552 nan 8.180 nan 0.000 0.561 277 Y N 1.589 121.897 120.300 0.014 0.000 2.299 277 Y HA 0.521 5.071 4.550 -0.001 0.000 0.326 277 Y C 0.415 176.420 175.900 0.174 0.000 1.164 277 Y CA -1.092 57.004 58.100 -0.007 0.000 1.234 277 Y CB 1.383 39.858 38.460 0.024 0.000 1.219 277 Y HN 0.200 nan 8.280 nan 0.000 0.497 278 V N 2.729 122.843 119.914 0.333 0.000 2.459 278 V HA 0.165 4.285 4.120 -0.001 0.000 0.295 278 V C -0.640 175.606 176.094 0.253 0.000 1.029 278 V CA -1.154 61.358 62.300 0.353 0.000 0.874 278 V CB 1.436 33.510 31.823 0.417 0.000 0.985 278 V HN 0.876 nan 8.190 nan 0.000 0.438 279 D N 3.190 123.728 120.400 0.231 0.000 2.746 279 D HA -0.167 4.473 4.640 -0.001 0.000 0.241 279 D C 0.129 176.503 176.300 0.123 0.000 1.140 279 D CA 0.981 55.080 54.000 0.165 0.000 0.707 279 D CB -0.473 40.415 40.800 0.145 0.000 1.034 279 D HN 0.865 nan 8.370 nan 0.000 0.423 280 E N -0.900 119.377 120.200 0.129 0.000 3.909 280 E HA 0.236 4.585 4.350 -0.001 0.000 0.236 280 E C -2.000 174.653 176.600 0.088 0.000 1.222 280 E CA -1.123 55.315 56.400 0.064 0.000 1.205 280 E CB 0.989 30.673 29.700 -0.026 0.000 1.249 280 E HN -0.015 nan 8.360 nan 0.000 0.411 281 P HA -0.045 nan 4.420 nan 0.000 0.220 281 P C 1.362 178.709 177.300 0.079 0.000 1.148 281 P CA 0.874 64.038 63.100 0.106 0.000 0.803 281 P CB 0.376 32.136 31.700 0.100 0.000 0.782 282 G N 0.190 109.022 108.800 0.053 0.000 2.470 282 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.220 282 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.220 282 G C 1.668 176.593 174.900 0.042 0.000 1.121 282 G CA 1.108 46.231 45.100 0.038 0.000 0.766 282 G HN 0.422 nan 8.290 nan 0.000 0.553 283 S N 0.180 115.909 115.700 0.048 0.000 2.387 283 S HA 0.007 4.476 4.470 -0.001 0.000 0.226 283 S C 2.232 176.917 174.600 0.142 0.000 1.026 283 S CA 1.087 59.339 58.200 0.086 0.000 0.972 283 S CB -0.285 62.961 63.200 0.076 0.000 0.814 283 S HN 0.174 nan 8.310 nan 0.000 0.477 284 L N 1.146 122.454 121.223 0.143 0.000 2.072 284 L HA 0.237 4.577 4.340 -0.001 0.000 0.205 284 L C 2.248 179.140 176.870 0.037 0.000 1.079 284 L CA 1.399 56.322 54.840 0.139 0.000 0.752 284 L CB -1.024 41.099 42.059 0.106 0.000 0.906 284 L HN 0.423 nan 8.230 nan 0.000 0.436 285 L N 0.266 121.508 121.223 0.032 0.000 2.012 285 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 285 L C 2.461 179.322 176.870 -0.014 0.000 1.073 285 L CA 2.202 57.041 54.840 -0.001 0.000 0.748 285 L CB -1.119 40.953 42.059 0.021 0.000 0.891 285 L HN 0.258 nan 8.230 nan 0.000 0.431 286 A N -1.572 121.259 122.820 0.019 0.000 2.070 286 A HA -0.080 4.239 4.320 -0.001 0.000 0.220 286 A C 2.066 179.675 177.584 0.041 0.000 1.159 286 A CA 1.986 54.047 52.037 0.041 0.000 0.656 286 A CB -0.662 18.382 19.000 0.072 0.000 0.800 286 A HN 0.382 nan 8.150 nan 0.000 0.453 287 V N -1.865 118.016 119.914 -0.055 0.000 2.806 287 V HA 0.046 4.165 4.120 -0.001 0.000 0.239 287 V C 2.115 178.023 176.094 -0.310 0.000 1.113 287 V CA 1.082 63.245 62.300 -0.228 0.000 1.137 287 V CB -0.228 31.241 31.823 -0.590 0.000 0.865 287 V HN 0.411 nan 8.190 nan 0.000 0.482 288 M N -0.218 119.172 119.600 -0.351 0.000 2.414 288 M HA 0.404 4.883 4.480 -0.001 0.000 0.251 288 M C 0.993 176.778 176.300 -0.858 0.000 1.116 288 M CA 0.957 55.919 55.300 -0.562 0.000 1.056 288 M CB -0.028 32.360 32.600 -0.353 0.000 1.388 288 M HN 0.530 nan 8.290 nan 0.000 0.487 289 G N 1.380 109.924 108.800 -0.426 0.000 2.707 289 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.686 289 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.686 289 G C -2.323 172.491 174.900 -0.143 0.000 1.315 289 G CA -0.532 44.414 45.100 -0.257 0.000 0.832 289 G HN 0.079 nan 8.290 nan 0.000 0.573 290 P HA -0.053 nan 4.420 nan 0.000 0.219 290 P C 1.516 178.820 177.300 0.008 0.000 1.150 290 P CA 1.498 64.595 63.100 -0.006 0.000 0.814 290 P CB 0.071 31.780 31.700 0.015 0.000 0.787 291 K N -0.342 120.051 120.400 -0.011 0.000 2.103 291 K HA -0.021 4.298 4.320 -0.001 0.000 0.204 291 K C 2.125 178.743 176.600 0.029 0.000 1.052 291 K CA 0.943 57.240 56.287 0.017 0.000 0.945 291 K CB -0.538 31.968 32.500 0.009 0.000 0.722 291 K HN -0.028 nan 8.250 nan 0.000 0.443 292 V N 1.242 121.109 119.914 -0.078 0.000 2.358 292 V HA -0.213 3.907 4.120 -0.001 0.000 0.246 292 V C 2.064 178.241 176.094 0.138 0.000 1.047 292 V CA 1.950 64.205 62.300 -0.076 0.000 1.035 292 V CB -0.535 31.034 31.823 -0.424 0.000 0.658 292 V HN 0.384 nan 8.190 nan 0.000 0.452 293 T N -0.668 113.929 114.554 0.073 0.000 2.684 293 T HA -0.310 4.039 4.350 -0.001 0.000 0.267 293 T C 1.937 176.758 174.700 0.201 0.000 1.036 293 T CA 1.998 64.181 62.100 0.138 0.000 1.148 293 T CB -0.243 68.670 68.868 0.075 0.000 0.863 293 T HN 0.370 nan 8.240 nan 0.000 0.436 294 Q N 0.031 119.928 119.800 0.161 0.000 2.050 294 Q HA -0.107 4.233 4.340 -0.001 0.000 0.202 294 Q C 1.954 178.074 176.000 0.200 0.000 0.980 294 Q CA 1.556 57.452 55.803 0.155 0.000 0.840 294 Q CB -0.687 28.124 28.738 0.121 0.000 0.898 294 Q HN 0.686 nan 8.270 nan 0.000 0.424 295 Y N -0.876 119.506 120.300 0.136 0.000 2.193 295 Y HA -0.269 4.281 4.550 -0.001 0.000 0.285 295 Y C 1.865 177.896 175.900 0.218 0.000 1.166 295 Y CA 2.005 60.205 58.100 0.166 0.000 1.181 295 Y CB -0.310 38.269 38.460 0.199 0.000 0.976 295 Y HN 0.391 nan 8.280 nan 0.000 0.520 296 W N 0.590 121.940 121.300 0.084 0.000 2.523 296 W HA -0.100 4.560 4.660 -0.001 0.000 0.278 296 W C 1.797 178.304 176.519 -0.021 0.000 1.236 296 W CA 2.148 59.507 57.345 0.023 0.000 1.306 296 W CB -0.117 29.430 29.460 0.145 0.000 1.101 296 W HN 0.302 nan 8.180 nan 0.000 0.577 297 T N -2.569 112.081 114.554 0.160 0.000 3.018 297 T HA 0.119 4.468 4.350 -0.001 0.000 0.246 297 T C 0.341 175.045 174.700 0.008 0.000 1.026 297 T CA 0.233 62.388 62.100 0.092 0.000 1.081 297 T CB 0.400 69.370 68.868 0.170 0.000 0.970 297 T HN -0.208 nan 8.240 nan 0.000 0.475 298 E N 0.797 121.004 120.200 0.011 0.000 2.288 298 E HA 0.613 4.962 4.350 -0.001 0.000 0.268 298 E C 0.235 176.820 176.600 -0.026 0.000 0.885 298 E CA -0.368 56.030 56.400 -0.003 0.000 0.767 298 E CB 1.931 31.648 29.700 0.029 0.000 1.220 298 E HN 0.580 nan 8.360 nan 0.000 0.427 299 G N 2.033 110.814 108.800 -0.031 0.000 2.566 299 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.599 299 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.599 299 G C -2.323 172.540 174.900 -0.061 0.000 1.292 299 G CA -0.498 44.584 45.100 -0.029 0.000 0.922 299 G HN 0.386 nan 8.290 nan 0.000 0.514 300 P HA 0.002 nan 4.420 nan 0.000 0.214 300 P C 2.356 179.598 177.300 -0.096 0.000 1.163 300 P CA 3.127 66.196 63.100 -0.052 0.000 0.883 300 P CB -0.156 31.533 31.700 -0.019 0.000 0.788 301 A N -0.084 122.662 122.820 -0.124 0.000 1.908 301 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 301 A C 2.345 179.740 177.584 -0.316 0.000 1.181 301 A CA 2.335 54.245 52.037 -0.211 0.000 0.627 301 A CB -1.646 17.176 19.000 -0.298 0.000 0.818 301 A HN 0.209 nan 8.150 nan 0.000 0.445 302 A N -0.395 122.219 122.820 -0.344 0.000 1.898 302 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 302 A C 1.919 179.349 177.584 -0.255 0.000 1.181 302 A CA 1.596 53.419 52.037 -0.357 0.000 0.620 302 A CB -0.492 18.333 19.000 -0.292 0.000 0.819 302 A HN 0.628 nan 8.150 nan 0.000 0.442 303 E N -0.755 119.340 120.200 -0.175 0.000 2.110 303 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 303 E C 1.912 178.436 176.600 -0.127 0.000 0.988 303 E CA 1.144 57.466 56.400 -0.129 0.000 0.804 303 E CB -0.223 29.424 29.700 -0.089 0.000 0.745 303 E HN 0.496 nan 8.360 nan 0.000 0.458 304 L N 0.889 122.034 121.223 -0.129 0.000 2.083 304 L HA -0.100 4.239 4.340 -0.001 0.000 0.209 304 L C 2.150 178.940 176.870 -0.133 0.000 1.083 304 L CA 1.936 56.709 54.840 -0.111 0.000 0.752 304 L CB -0.597 41.406 42.059 -0.094 0.000 0.899 304 L HN 0.030 nan 8.230 nan 0.000 0.433 305 A N -0.991 121.714 122.820 -0.192 0.000 1.933 305 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 305 A C 2.327 179.788 177.584 -0.205 0.000 1.175 305 A CA 1.756 53.657 52.037 -0.227 0.000 0.628 305 A CB -0.641 18.141 19.000 -0.363 0.000 0.814 305 A HN 0.597 nan 8.150 nan 0.000 0.444 306 E N -0.662 119.420 120.200 -0.196 0.000 2.152 306 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 306 E C 2.178 178.707 176.600 -0.118 0.000 0.983 306 E CA 0.998 57.302 56.400 -0.161 0.000 0.818 306 E CB -0.057 29.556 29.700 -0.145 0.000 0.758 306 E HN 0.766 nan 8.360 nan 0.000 0.467 307 Q N -0.145 119.595 119.800 -0.099 0.000 2.049 307 Q HA -0.076 4.264 4.340 -0.001 0.000 0.198 307 Q C 2.210 178.183 176.000 -0.045 0.000 0.971 307 Q CA 1.098 56.861 55.803 -0.067 0.000 0.833 307 Q CB 0.027 28.729 28.738 -0.061 0.000 0.896 307 Q HN 0.110 nan 8.270 nan 0.000 0.434 308 R N -0.040 120.428 120.500 -0.053 0.000 2.148 308 R HA -0.077 4.262 4.340 -0.001 0.000 0.227 308 R C 1.201 177.524 176.300 0.037 0.000 1.103 308 R CA 0.764 56.853 56.100 -0.018 0.000 0.983 308 R CB 0.019 30.292 30.300 -0.046 0.000 0.874 308 R HN 0.149 nan 8.270 nan 0.000 0.451 309 L N -0.391 120.800 121.223 -0.053 0.000 2.653 309 L HA 0.173 4.512 4.340 -0.001 0.000 0.231 309 L C 1.849 178.593 176.870 -0.210 0.000 1.153 309 L CA 0.156 54.906 54.840 -0.151 0.000 0.933 309 L CB 0.549 42.485 42.059 -0.206 0.000 1.175 309 L HN 0.149 nan 8.230 nan 0.000 0.473 310 G N -0.350 108.406 108.800 -0.074 0.000 2.442 310 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.219 310 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.219 310 G C 1.518 176.374 174.900 -0.074 0.000 1.141 310 G CA 1.039 46.097 45.100 -0.070 0.000 0.763 310 G HN 0.644 nan 8.290 nan 0.000 0.554 311 H N 0.723 119.745 119.070 -0.080 0.000 2.491 311 H HA -0.072 4.484 4.556 -0.001 0.000 0.290 311 H C 2.174 177.455 175.328 -0.078 0.000 1.050 311 H CA 1.759 57.765 56.048 -0.070 0.000 1.309 311 H CB -0.978 28.747 29.762 -0.061 0.000 1.392 311 H HN 0.448 nan 8.280 nan 0.000 0.554 312 T N -3.286 110.908 114.554 -0.601 0.000 3.043 312 T HA 0.219 4.568 4.350 -0.001 0.000 0.263 312 T C 1.822 176.365 174.700 -0.261 0.000 1.094 312 T CA 0.905 62.742 62.100 -0.438 0.000 1.127 312 T CB -0.510 68.032 68.868 -0.543 0.000 0.905 312 T HN 0.623 nan 8.240 nan 0.000 0.490 313 G N 1.611 110.277 108.800 -0.223 0.000 2.143 313 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.248 313 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.248 313 G C 0.006 174.789 174.900 -0.195 0.000 0.991 313 G CA 0.304 45.305 45.100 -0.165 0.000 0.689 313 G HN 0.590 nan 8.290 nan 0.000 0.522 314 M N 1.207 120.670 119.600 -0.228 0.000 2.180 314 M HA 0.308 4.788 4.480 -0.001 0.000 0.358 314 M C -2.012 174.189 176.300 -0.165 0.000 1.233 314 M CA -1.667 53.501 55.300 -0.221 0.000 1.114 314 M CB 1.180 33.642 32.600 -0.229 0.000 1.594 314 M HN -0.063 nan 8.290 nan 0.000 0.467 315 P HA 0.078 nan 4.420 nan 0.000 0.247 315 P C 0.837 178.139 177.300 0.002 0.000 1.756 315 P CA -0.230 62.834 63.100 -0.060 0.000 1.117 315 P CB -0.346 31.333 31.700 -0.035 0.000 1.869 316 V N 1.570 121.440 119.914 -0.073 0.000 2.759 316 V HA -0.145 3.974 4.120 -0.001 0.000 0.256 316 V C 1.913 177.971 176.094 -0.061 0.000 1.080 316 V CA 1.033 63.281 62.300 -0.087 0.000 1.101 316 V CB -1.129 30.570 31.823 -0.206 0.000 0.698 316 V HN 0.190 nan 8.190 nan 0.000 0.477 317 R N 0.284 120.731 120.500 -0.088 0.000 2.280 317 R HA 0.123 4.462 4.340 -0.001 0.000 0.207 317 R C 2.243 178.626 176.300 0.139 0.000 1.043 317 R CA 0.975 57.043 56.100 -0.053 0.000 1.006 317 R CB -0.175 30.076 30.300 -0.081 0.000 0.885 317 R HN 0.535 nan 8.270 nan 0.000 0.467 318 R N -0.389 120.209 120.500 0.163 0.000 2.290 318 R HA 0.209 4.548 4.340 -0.001 0.000 0.197 318 R C 0.236 176.721 176.300 0.307 0.000 0.913 318 R CA 0.137 56.373 56.100 0.227 0.000 1.040 318 R CB 0.378 30.804 30.300 0.211 0.000 0.992 318 R HN 0.041 nan 8.270 nan 0.000 0.500 319 M N 1.995 121.782 119.600 0.312 0.000 2.077 319 M HA 0.198 4.677 4.480 -0.001 0.000 0.348 319 M C -0.465 176.043 176.300 0.347 0.000 1.252 319 M CA -0.527 54.949 55.300 0.294 0.000 1.096 319 M CB 1.480 34.099 32.600 0.032 0.000 1.568 319 M HN -0.151 nan 8.290 nan 0.000 0.456 320 V N -0.077 119.992 119.914 0.258 0.000 3.126 320 V HA 0.978 5.097 4.120 -0.001 0.000 0.314 320 V C 0.684 176.777 176.094 -0.002 0.000 1.138 320 V CA -0.390 61.956 62.300 0.076 0.000 1.034 320 V CB 1.348 33.252 31.823 0.135 0.000 1.075 320 V HN 1.002 nan 8.190 nan 0.000 0.442 321 G N 0.559 109.227 108.800 -0.221 0.000 2.341 321 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.292 321 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.292 321 G C 0.170 174.838 174.900 -0.387 0.000 1.021 321 G CA 1.021 45.933 45.100 -0.314 0.000 0.905 321 G HN 1.233 nan 8.290 nan 0.000 0.508 322 Q N -0.075 119.476 119.800 -0.415 0.000 2.340 322 Q HA 0.487 4.826 4.340 -0.001 0.000 0.249 322 Q C 0.546 176.410 176.000 -0.226 0.000 0.957 322 Q CA -0.294 55.367 55.803 -0.237 0.000 0.882 322 Q CB 0.409 29.085 28.738 -0.104 0.000 1.235 322 Q HN 0.857 nan 8.270 nan 0.000 0.439 323 H N 1.604 120.598 119.070 -0.127 0.000 2.747 323 H HA 0.743 5.298 4.556 -0.001 0.000 0.371 323 H C -1.228 174.065 175.328 -0.059 0.000 1.161 323 H CA -1.081 54.903 56.048 -0.106 0.000 1.167 323 H CB 1.506 31.168 29.762 -0.166 0.000 1.732 323 H HN 0.619 nan 8.280 nan 0.000 0.544 324 M N 1.660 121.270 119.600 0.015 0.000 2.414 324 M HA 0.435 4.914 4.480 -0.001 0.000 0.287 324 M C -1.819 174.344 176.300 -0.229 0.000 1.181 324 M CA -0.219 54.957 55.300 -0.205 0.000 0.933 324 M CB 2.529 34.801 32.600 -0.547 0.000 1.732 324 M HN 0.876 nan 8.290 nan 0.000 0.486 325 T N 4.755 119.300 114.554 -0.014 0.000 2.812 325 T HA 0.548 4.897 4.350 -0.001 0.000 0.282 325 T C -0.698 174.112 174.700 0.182 0.000 0.990 325 T CA -0.525 61.635 62.100 0.100 0.000 0.960 325 T CB 1.075 70.096 68.868 0.255 0.000 0.948 325 T HN 0.415 nan 8.240 nan 0.000 0.438 326 I N 3.870 124.586 120.570 0.242 0.000 2.301 326 I HA 0.267 4.437 4.170 -0.001 0.000 0.292 326 I C 0.302 176.735 176.117 0.526 0.000 1.046 326 I CA -1.138 60.370 61.300 0.346 0.000 1.282 326 I CB -0.125 38.062 38.000 0.312 0.000 1.409 326 I HN 0.643 nan 8.210 nan 0.000 0.484 327 F N 10.371 130.654 119.950 0.554 0.000 2.629 327 F HA 0.099 4.626 4.527 -0.001 0.000 0.377 327 F C -1.233 174.842 175.800 0.459 0.000 1.101 327 F CA -0.553 57.675 58.000 0.379 0.000 1.301 327 F CB 0.669 39.751 39.000 0.136 0.000 1.062 327 F HN 0.394 nan 8.300 nan 0.000 0.583 328 P HA 0.009 nan 4.420 nan 0.000 0.220 328 P C 0.428 177.666 177.300 -0.103 0.000 1.154 328 P CA 1.239 63.741 63.100 -0.996 0.000 0.837 328 P CB 0.225 31.049 31.700 -1.460 0.000 0.815 329 T N -4.705 109.900 114.554 0.085 0.000 3.231 329 T HA 0.202 4.551 4.350 -0.001 0.000 0.292 329 T C 0.138 174.985 174.700 0.245 0.000 1.001 329 T CA -0.381 61.928 62.100 0.349 0.000 0.920 329 T CB -1.451 67.588 68.868 0.286 0.000 1.140 329 T HN 0.023 nan 8.240 nan 0.000 0.525 330 C N 2.857 122.311 119.300 0.257 0.000 2.225 330 C HA 0.768 5.228 4.460 -0.001 0.000 0.328 330 C C -0.054 175.069 174.990 0.222 0.000 1.187 330 C CA -0.150 59.007 59.018 0.232 0.000 1.665 330 C CB -1.435 26.573 27.740 0.447 0.000 2.253 330 C HN 0.568 nan 8.230 nan 0.000 0.497 331 S N 5.049 120.763 115.700 0.025 0.000 2.513 331 S HA 0.930 5.399 4.470 -0.001 0.000 0.299 331 S C -0.833 173.782 174.600 0.024 0.000 1.087 331 S CA -0.375 57.795 58.200 -0.050 0.000 1.012 331 S CB 1.192 64.322 63.200 -0.118 0.000 1.044 331 S HN 0.796 nan 8.310 nan 0.000 0.485 332 F N -0.383 119.671 119.950 0.175 0.000 2.686 332 F HA 0.686 5.212 4.527 -0.001 0.000 0.311 332 F C -1.708 174.226 175.800 0.223 0.000 1.128 332 F CA -1.436 56.639 58.000 0.125 0.000 0.946 332 F CB 1.015 40.030 39.000 0.026 0.000 1.336 332 F HN 0.264 nan 8.300 nan 0.000 0.457 333 L N 2.001 123.403 121.223 0.297 0.000 2.408 333 L HA 0.384 4.723 4.340 -0.001 0.000 0.257 333 L C -2.137 174.726 176.870 -0.011 0.000 1.053 333 L CA -1.641 53.225 54.840 0.043 0.000 0.922 333 L CB 1.329 43.344 42.059 -0.074 0.000 1.261 333 L HN 0.382 nan 8.230 nan 0.000 0.458 334 P HA -0.168 nan 4.420 nan 0.000 0.216 334 P C 1.402 178.629 177.300 -0.122 0.000 1.154 334 P CA 1.501 64.663 63.100 0.103 0.000 0.865 334 P CB 0.197 32.013 31.700 0.195 0.000 0.789 335 T N -1.843 112.399 114.554 -0.519 0.000 2.904 335 T HA -0.047 4.302 4.350 -0.001 0.000 0.267 335 T C 1.361 175.813 174.700 -0.413 0.000 1.059 335 T CA 1.120 62.578 62.100 -1.070 0.000 1.137 335 T CB -0.875 67.304 68.868 -1.149 0.000 0.879 335 T HN 0.185 nan 8.240 nan 0.000 0.467 336 F N 0.881 120.775 119.950 -0.092 0.000 2.754 336 F HA 0.267 4.793 4.527 -0.001 0.000 0.297 336 F C 0.890 176.836 175.800 0.243 0.000 1.122 336 F CA -0.689 57.386 58.000 0.125 0.000 1.400 336 F CB -0.193 38.851 39.000 0.074 0.000 1.117 336 F HN -0.005 nan 8.300 nan 0.000 0.587 337 N N 1.120 119.945 118.700 0.208 0.000 2.741 337 N HA -0.251 4.488 4.740 -0.001 0.000 0.251 337 N C -0.498 175.052 175.510 0.067 0.000 1.112 337 N CA 0.456 53.542 53.050 0.059 0.000 0.750 337 N CB -1.867 36.517 38.487 -0.171 0.000 1.119 337 N HN 0.387 nan 8.380 nan 0.000 0.561 338 N N 0.711 119.474 118.700 0.105 0.000 2.455 338 N HA 0.385 5.124 4.740 -0.001 0.000 0.280 338 N C -0.539 174.951 175.510 -0.035 0.000 1.055 338 N CA 0.049 53.123 53.050 0.041 0.000 0.961 338 N CB 0.771 39.255 38.487 -0.004 0.000 1.121 338 N HN 0.173 nan 8.380 nan 0.000 0.476 339 I N 3.378 123.800 120.570 -0.247 0.000 2.608 339 I HA 0.449 4.618 4.170 -0.001 0.000 0.295 339 I C -0.213 175.628 176.117 -0.461 0.000 1.049 339 I CA -0.928 60.139 61.300 -0.387 0.000 1.063 339 I CB 2.141 39.644 38.000 -0.829 0.000 1.248 339 I HN 0.473 nan 8.210 nan 0.000 0.424 340 R N 5.664 125.904 120.500 -0.434 0.000 2.698 340 R HA 0.670 5.010 4.340 -0.001 0.000 0.275 340 R C -1.982 173.900 176.300 -0.697 0.000 1.001 340 R CA -0.748 55.009 56.100 -0.571 0.000 0.896 340 R CB 1.923 31.732 30.300 -0.819 0.000 1.218 340 R HN 0.534 nan 8.270 nan 0.000 0.462 341 I N 1.295 121.526 120.570 -0.566 0.000 2.377 341 I HA 0.389 4.558 4.170 -0.001 0.000 0.293 341 I C -0.683 174.975 176.117 -0.765 0.000 0.987 341 I CA -0.793 60.147 61.300 -0.600 0.000 1.185 341 I CB 1.137 38.868 38.000 -0.448 0.000 1.341 341 I HN 0.452 nan 8.210 nan 0.000 0.455 342 W N 4.908 126.037 121.300 -0.286 0.000 2.316 342 W HA 0.384 5.043 4.660 -0.001 0.000 0.308 342 W C -0.002 176.330 176.519 -0.311 0.000 1.106 342 W CA -0.570 56.630 57.345 -0.242 0.000 1.262 342 W CB 0.110 29.539 29.460 -0.053 0.000 1.233 342 W HN 0.344 nan 8.180 nan 0.000 0.447 343 H N 4.456 123.471 119.070 -0.091 0.000 2.552 343 H HA 0.237 4.792 4.556 -0.001 0.000 0.311 343 H C -2.006 173.202 175.328 -0.201 0.000 1.071 343 H CA -2.511 53.369 56.048 -0.280 0.000 1.307 343 H CB 0.802 30.238 29.762 -0.544 0.000 1.416 343 H HN 0.108 nan 8.280 nan 0.000 0.464 344 P HA 0.153 nan 4.420 nan 0.000 0.275 344 P C 0.159 177.412 177.300 -0.079 0.000 1.227 344 P CA -0.493 62.547 63.100 -0.100 0.000 0.781 344 P CB 1.286 32.780 31.700 -0.343 0.000 0.906 345 R N 1.806 122.276 120.500 -0.050 0.000 2.718 345 R HA 0.470 4.809 4.340 -0.001 0.000 0.307 345 R C 0.538 176.707 176.300 -0.218 0.000 1.244 345 R CA -0.188 55.852 56.100 -0.099 0.000 1.348 345 R CB 0.275 30.536 30.300 -0.065 0.000 1.304 345 R HN 0.945 nan 8.270 nan 0.000 0.663 346 G N 1.737 110.185 108.800 -0.586 0.000 2.661 346 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.685 346 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.685 346 G C -2.110 172.276 174.900 -0.855 0.000 1.298 346 G CA -0.688 43.767 45.100 -1.075 0.000 0.855 346 G HN 0.026 nan 8.290 nan 0.000 0.560 347 P HA 0.009 nan 4.420 nan 0.000 0.226 347 P C 0.759 178.039 177.300 -0.034 0.000 1.153 347 P CA 1.121 64.134 63.100 -0.144 0.000 0.777 347 P CB 0.084 31.770 31.700 -0.024 0.000 0.794 348 N N -0.257 118.408 118.700 -0.059 0.000 2.234 348 N HA 0.120 4.859 4.740 -0.001 0.000 0.227 348 N C 0.004 175.529 175.510 0.025 0.000 1.151 348 N CA 0.155 53.212 53.050 0.012 0.000 0.865 348 N CB 1.391 39.887 38.487 0.015 0.000 1.066 348 N HN 0.340 nan 8.380 nan 0.000 0.515 349 E N 0.955 121.161 120.200 0.009 0.000 2.375 349 E HA 0.429 4.778 4.350 -0.001 0.000 0.280 349 E C -1.432 175.205 176.600 0.063 0.000 0.972 349 E CA -0.625 55.801 56.400 0.043 0.000 0.782 349 E CB 2.125 31.837 29.700 0.019 0.000 1.229 349 E HN 0.127 nan 8.360 nan 0.000 0.439 350 I N -1.195 119.439 120.570 0.107 0.000 3.074 350 I HA 0.613 4.783 4.170 -0.001 0.000 0.310 350 I C -0.918 175.271 176.117 0.121 0.000 1.153 350 I CA -0.905 60.468 61.300 0.122 0.000 0.993 350 I CB 2.310 40.418 38.000 0.180 0.000 1.237 350 I HN 0.337 nan 8.210 nan 0.000 0.443 351 E N 2.092 122.357 120.200 0.109 0.000 2.183 351 E HA 0.534 4.884 4.350 -0.001 0.000 0.271 351 E C -1.354 175.297 176.600 0.085 0.000 0.919 351 E CA -0.982 55.504 56.400 0.143 0.000 0.781 351 E CB 2.924 32.779 29.700 0.259 0.000 1.140 351 E HN 0.428 nan 8.360 nan 0.000 0.402 352 V N 3.050 122.904 119.914 -0.099 0.000 2.350 352 V HA 0.216 4.335 4.120 -0.001 0.000 0.276 352 V C -0.984 175.013 176.094 -0.162 0.000 1.028 352 V CA -0.719 61.365 62.300 -0.360 0.000 0.860 352 V CB 0.230 31.443 31.823 -1.016 0.000 0.990 352 V HN 0.619 nan 8.190 nan 0.000 0.453 353 W N 3.863 124.915 121.300 -0.413 0.000 2.299 353 W HA 0.770 5.429 4.660 -0.001 0.000 0.319 353 W C 0.147 176.589 176.519 -0.129 0.000 1.008 353 W CA -0.894 56.339 57.345 -0.187 0.000 1.384 353 W CB 1.462 30.869 29.460 -0.090 0.000 1.220 353 W HN 0.644 nan 8.180 nan 0.000 0.402 354 A N 4.750 127.658 122.820 0.146 0.000 2.355 354 A HA 0.970 5.289 4.320 -0.001 0.000 0.324 354 A C -1.153 176.635 177.584 0.340 0.000 1.117 354 A CA -0.476 51.657 52.037 0.159 0.000 0.785 354 A CB 1.118 20.226 19.000 0.179 0.000 1.254 354 A HN 0.562 nan 8.150 nan 0.000 0.453 355 F N -0.985 119.033 119.950 0.114 0.000 2.869 355 F HA 0.889 5.416 4.527 -0.001 0.000 0.325 355 F C -0.445 175.429 175.800 0.122 0.000 1.184 355 F CA -0.842 57.237 58.000 0.132 0.000 0.951 355 F CB 1.410 40.512 39.000 0.169 0.000 1.421 355 F HN 0.385 nan 8.300 nan 0.000 0.501 356 T N 2.218 116.917 114.554 0.241 0.000 2.886 356 T HA 0.602 4.952 4.350 -0.001 0.000 0.292 356 T C -0.753 173.996 174.700 0.082 0.000 1.012 356 T CA -0.589 61.569 62.100 0.096 0.000 0.982 356 T CB 1.692 70.652 68.868 0.153 0.000 1.018 356 T HN 0.570 nan 8.240 nan 0.000 0.451 357 L N 2.615 123.818 121.223 -0.034 0.000 2.358 357 L HA 0.932 5.271 4.340 -0.001 0.000 0.268 357 L C -0.368 176.408 176.870 -0.156 0.000 1.032 357 L CA -1.171 53.610 54.840 -0.098 0.000 0.805 357 L CB 1.544 43.539 42.059 -0.107 0.000 1.253 357 L HN 0.478 nan 8.230 nan 0.000 0.452 358 V N -2.816 117.004 119.914 -0.158 0.000 3.077 358 V HA 0.361 4.480 4.120 -0.001 0.000 0.299 358 V C -1.288 174.754 176.094 -0.088 0.000 1.276 358 V CA -1.202 60.994 62.300 -0.173 0.000 0.993 358 V CB 1.872 33.627 31.823 -0.115 0.000 1.076 358 V HN 0.557 nan 8.190 nan 0.000 0.434 359 D N 2.161 122.541 120.400 -0.033 0.000 2.450 359 D HA 0.339 4.978 4.640 -0.001 0.000 0.247 359 D C 1.320 177.626 176.300 0.011 0.000 1.162 359 D CA 0.771 54.785 54.000 0.024 0.000 0.879 359 D CB 1.885 42.749 40.800 0.107 0.000 1.163 359 D HN 0.981 nan 8.370 nan 0.000 0.472 360 A N 3.294 126.118 122.820 0.006 0.000 2.032 360 A HA -0.234 4.085 4.320 -0.001 0.000 0.221 360 A C 1.417 179.009 177.584 0.013 0.000 1.165 360 A CA 1.710 53.748 52.037 0.002 0.000 0.645 360 A CB -0.168 18.835 19.000 0.004 0.000 0.807 360 A HN 0.611 nan 8.150 nan 0.000 0.453 361 D N -0.782 119.636 120.400 0.030 0.000 2.349 361 D HA 0.399 5.038 4.640 -0.001 0.000 0.214 361 D C 0.654 176.991 176.300 0.060 0.000 1.063 361 D CA 0.361 54.385 54.000 0.039 0.000 0.847 361 D CB -0.595 40.228 40.800 0.039 0.000 0.933 361 D HN 0.372 nan 8.370 nan 0.000 0.513 362 A N 1.327 124.187 122.820 0.067 0.000 2.498 362 A HA 0.390 4.709 4.320 -0.001 0.000 0.239 362 A C -2.171 175.422 177.584 0.014 0.000 1.068 362 A CA -0.876 51.197 52.037 0.061 0.000 0.766 362 A CB -0.270 18.717 19.000 -0.021 0.000 1.003 362 A HN 0.052 nan 8.150 nan 0.000 0.497 363 P HA 0.094 nan 4.420 nan 0.000 0.266 363 P C 0.982 178.279 177.300 -0.005 0.000 1.193 363 P CA 0.787 63.895 63.100 0.013 0.000 0.770 363 P CB 0.591 32.307 31.700 0.026 0.000 0.836 364 A N 3.022 125.846 122.820 0.008 0.000 1.958 364 A HA -0.296 4.023 4.320 -0.001 0.000 0.221 364 A C 2.131 179.721 177.584 0.010 0.000 1.178 364 A CA 2.130 54.172 52.037 0.010 0.000 0.642 364 A CB -1.238 17.769 19.000 0.012 0.000 0.816 364 A HN 0.702 nan 8.150 nan 0.000 0.453 365 E N -0.596 119.608 120.200 0.007 0.000 2.077 365 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 365 E C 1.806 178.404 176.600 -0.003 0.000 0.989 365 E CA 1.462 57.867 56.400 0.008 0.000 0.800 365 E CB -0.178 29.529 29.700 0.012 0.000 0.746 365 E HN 0.684 nan 8.360 nan 0.000 0.452 366 I N 0.702 121.247 120.570 -0.040 0.000 2.480 366 I HA -0.172 3.998 4.170 -0.001 0.000 0.251 366 I C 2.265 178.412 176.117 0.050 0.000 1.124 366 I CA 0.718 61.965 61.300 -0.089 0.000 1.444 366 I CB 0.006 37.788 38.000 -0.363 0.000 1.098 366 I HN -0.047 nan 8.210 nan 0.000 0.428 367 K N 0.280 120.703 120.400 0.039 0.000 2.283 367 K HA -0.205 4.114 4.320 -0.001 0.000 0.202 367 K C 1.887 178.555 176.600 0.114 0.000 1.048 367 K CA 1.087 57.428 56.287 0.090 0.000 0.948 367 K CB -0.037 32.482 32.500 0.031 0.000 0.742 367 K HN 0.169 nan 8.250 nan 0.000 0.458 368 E N 1.493 121.739 120.200 0.077 0.000 2.086 368 E HA -0.109 4.241 4.350 -0.001 0.000 0.190 368 E C 1.713 178.367 176.600 0.090 0.000 0.975 368 E CA 1.070 57.511 56.400 0.069 0.000 0.813 368 E CB 0.138 29.861 29.700 0.038 0.000 0.768 368 E HN 0.103 nan 8.360 nan 0.000 0.457 369 E N -0.423 119.827 120.200 0.084 0.000 2.153 369 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 369 E C 1.907 178.596 176.600 0.149 0.000 0.988 369 E CA 0.950 57.419 56.400 0.115 0.000 0.811 369 E CB -0.313 29.387 29.700 -0.001 0.000 0.746 369 E HN 0.474 nan 8.360 nan 0.000 0.466 370 Y N 0.690 121.060 120.300 0.116 0.000 2.220 370 Y HA -0.102 4.447 4.550 -0.001 0.000 0.291 370 Y C 2.747 178.728 175.900 0.136 0.000 1.129 370 Y CA 1.257 59.434 58.100 0.129 0.000 1.161 370 Y CB -0.026 38.488 38.460 0.090 0.000 0.997 370 Y HN -0.052 nan 8.280 nan 0.000 0.522 371 R N 0.525 121.176 120.500 0.252 0.000 2.080 371 R HA -0.184 4.155 4.340 -0.001 0.000 0.236 371 R C 2.316 178.684 176.300 0.114 0.000 1.137 371 R CA 1.662 57.860 56.100 0.164 0.000 0.943 371 R CB -0.191 30.175 30.300 0.110 0.000 0.846 371 R HN 0.253 nan 8.270 nan 0.000 0.431 372 R N -1.075 119.461 120.500 0.060 0.000 2.075 372 R HA -0.130 4.209 4.340 -0.001 0.000 0.232 372 R C 2.190 178.422 176.300 -0.113 0.000 1.126 372 R CA 1.857 57.924 56.100 -0.054 0.000 0.963 372 R CB -0.308 29.909 30.300 -0.137 0.000 0.858 372 R HN 0.462 nan 8.270 nan 0.000 0.435 373 H N -0.308 118.759 119.070 -0.006 0.000 2.428 373 H HA 0.032 4.587 4.556 -0.001 0.000 0.296 373 H C 1.881 177.188 175.328 -0.036 0.000 1.062 373 H CA 1.086 57.103 56.048 -0.052 0.000 1.350 373 H CB -0.013 29.692 29.762 -0.095 0.000 1.403 373 H HN 0.224 nan 8.280 nan 0.000 0.533 374 N N 0.367 119.189 118.700 0.204 0.000 2.069 374 N HA -0.155 4.585 4.740 -0.001 0.000 0.191 374 N C 1.747 177.345 175.510 0.147 0.000 1.031 374 N CA 1.475 54.686 53.050 0.269 0.000 0.852 374 N CB -0.032 38.645 38.487 0.317 0.000 1.018 374 N HN 0.289 nan 8.380 nan 0.000 0.423 375 I N 1.039 121.659 120.570 0.083 0.000 2.179 375 I HA -0.255 3.915 4.170 -0.001 0.000 0.242 375 I C 2.697 178.791 176.117 -0.039 0.000 1.088 375 I CA 0.950 62.268 61.300 0.029 0.000 1.357 375 I CB -0.265 37.740 38.000 0.009 0.000 1.051 375 I HN 0.114 nan 8.210 nan 0.000 0.409 376 R N 0.792 121.243 120.500 -0.082 0.000 2.105 376 R HA -0.177 4.162 4.340 -0.001 0.000 0.239 376 R C 1.788 178.000 176.300 -0.147 0.000 1.135 376 R CA 1.768 57.796 56.100 -0.120 0.000 0.967 376 R CB -0.008 30.201 30.300 -0.152 0.000 0.861 376 R HN 0.428 nan 8.270 nan 0.000 0.442 377 N N -1.226 117.325 118.700 -0.248 0.000 2.571 377 N HA 0.012 4.751 4.740 -0.001 0.000 0.195 377 N C 0.209 175.384 175.510 -0.558 0.000 1.040 377 N CA 0.818 53.548 53.050 -0.533 0.000 0.890 377 N CB 0.338 38.084 38.487 -1.235 0.000 1.233 377 N HN 0.097 nan 8.380 nan 0.000 0.435 378 F N 0.829 120.859 119.950 0.133 0.000 2.805 378 F HA 0.367 4.893 4.527 -0.001 0.000 0.317 378 F C 0.782 176.705 175.800 0.203 0.000 1.146 378 F CA -0.922 57.200 58.000 0.204 0.000 1.265 378 F CB -0.171 38.976 39.000 0.245 0.000 0.992 378 F HN -0.192 nan 8.300 nan 0.000 0.511 379 S N -0.285 115.500 115.700 0.142 0.000 2.730 379 S HA 0.720 5.189 4.470 -0.001 0.000 0.284 379 S C 1.569 175.892 174.600 -0.462 0.000 1.153 379 S CA -0.195 57.973 58.200 -0.053 0.000 0.995 379 S CB 1.457 64.633 63.200 -0.040 0.000 1.058 379 S HN 0.128 nan 8.310 nan 0.000 0.552 380 A N 0.601 122.827 122.820 -0.990 0.000 1.958 380 A HA 0.059 4.378 4.320 -0.001 0.000 0.221 380 A C 1.887 179.151 177.584 -0.534 0.000 1.178 380 A CA 1.842 53.143 52.037 -1.226 0.000 0.642 380 A CB -1.601 16.783 19.000 -1.028 0.000 0.816 380 A HN 1.241 nan 8.150 nan 0.000 0.453 381 G N -0.888 107.718 108.800 -0.324 0.000 3.337 381 G HA2 0.422 4.381 3.960 -0.001 0.000 0.246 381 G HA3 0.422 4.381 3.960 -0.001 0.000 0.246 381 G C 0.667 175.479 174.900 -0.147 0.000 1.131 381 G CA 0.427 45.410 45.100 -0.194 0.000 0.773 381 G HN 0.755 nan 8.290 nan 0.000 0.544 382 G N 0.220 108.936 108.800 -0.140 0.000 2.432 382 G HA2 0.289 4.248 3.960 -0.001 0.000 0.239 382 G HA3 0.289 4.248 3.960 -0.001 0.000 0.239 382 G C 1.320 176.163 174.900 -0.096 0.000 1.291 382 G CA 0.283 45.323 45.100 -0.101 0.000 0.863 382 G HN 0.599 nan 8.290 nan 0.000 0.560 383 V N 0.213 120.045 119.914 -0.137 0.000 2.867 383 V HA -0.035 4.084 4.120 -0.001 0.000 0.260 383 V C 1.833 177.728 176.094 -0.330 0.000 1.099 383 V CA 1.355 63.520 62.300 -0.225 0.000 1.122 383 V CB -0.952 30.700 31.823 -0.284 0.000 0.708 383 V HN 0.548 nan 8.190 nan 0.000 0.490 384 F N 0.573 120.411 119.950 -0.187 0.000 2.315 384 F HA 0.260 4.786 4.527 -0.001 0.000 0.284 384 F C 2.429 178.300 175.800 0.118 0.000 1.049 384 F CA 1.152 59.069 58.000 -0.138 0.000 1.323 384 F CB -0.397 38.353 39.000 -0.417 0.000 1.113 384 F HN 0.101 nan 8.300 nan 0.000 0.544 385 E N 0.603 120.986 120.200 0.304 0.000 2.160 385 E HA -0.234 4.116 4.350 -0.001 0.000 0.195 385 E C 2.011 178.706 176.600 0.159 0.000 0.991 385 E CA 1.406 58.003 56.400 0.328 0.000 0.810 385 E CB -0.198 29.693 29.700 0.319 0.000 0.742 385 E HN 0.388 nan 8.360 nan 0.000 0.466 386 Q N -0.182 119.647 119.800 0.049 0.000 2.112 386 Q HA -0.198 4.141 4.340 -0.001 0.000 0.206 386 Q C 1.352 177.334 176.000 -0.030 0.000 0.987 386 Q CA 1.639 57.429 55.803 -0.022 0.000 0.858 386 Q CB -0.048 28.654 28.738 -0.060 0.000 0.905 386 Q HN 0.370 nan 8.270 nan 0.000 0.420 387 D N -0.033 120.362 120.400 -0.007 0.000 2.289 387 D HA -0.077 4.563 4.640 -0.001 0.000 0.207 387 D C 1.175 177.360 176.300 -0.192 0.000 0.966 387 D CA 0.559 54.506 54.000 -0.088 0.000 0.868 387 D CB -0.075 40.663 40.800 -0.103 0.000 0.943 387 D HN 0.211 nan 8.370 nan 0.000 0.514 388 D N 0.705 120.996 120.400 -0.183 0.000 2.084 388 D HA -0.101 4.539 4.640 -0.001 0.000 0.196 388 D C 2.196 177.941 176.300 -0.925 0.000 0.985 388 D CA 1.304 54.935 54.000 -0.615 0.000 0.826 388 D CB -0.403 40.101 40.800 -0.492 0.000 0.978 388 D HN 0.235 nan 8.370 nan 0.000 0.456 389 G N 0.934 109.481 108.800 -0.422 0.000 2.469 389 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.220 389 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.220 389 G C 1.603 176.451 174.900 -0.086 0.000 1.136 389 G CA 1.129 46.161 45.100 -0.113 0.000 0.759 389 G HN 0.232 nan 8.290 nan 0.000 0.562 390 E N 1.118 121.242 120.200 -0.127 0.000 2.077 390 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 390 E C 2.225 178.757 176.600 -0.114 0.000 0.989 390 E CA 1.679 58.024 56.400 -0.092 0.000 0.800 390 E CB -0.563 29.081 29.700 -0.094 0.000 0.746 390 E HN 0.642 nan 8.360 nan 0.000 0.452 391 N N -0.892 117.685 118.700 -0.205 0.000 2.106 391 N HA -0.143 4.596 4.740 -0.001 0.000 0.188 391 N C 1.402 176.860 175.510 -0.086 0.000 1.029 391 N CA 1.195 54.138 53.050 -0.179 0.000 0.848 391 N CB -0.257 38.086 38.487 -0.240 0.000 1.007 391 N HN 0.256 nan 8.380 nan 0.000 0.423 392 W N 1.134 122.327 121.300 -0.179 0.000 2.363 392 W HA 0.007 4.667 4.660 -0.001 0.000 0.296 392 W C 2.082 178.475 176.519 -0.210 0.000 1.212 392 W CA 0.138 57.317 57.345 -0.277 0.000 1.260 392 W CB -1.225 28.143 29.460 -0.153 0.000 1.131 392 W HN -0.094 nan 8.180 nan 0.000 0.530 393 V N 0.398 120.383 119.914 0.118 0.000 2.392 393 V HA -0.266 3.853 4.120 -0.001 0.000 0.249 393 V C 2.166 178.262 176.094 0.003 0.000 1.059 393 V CA 2.364 64.704 62.300 0.068 0.000 1.051 393 V CB -0.698 31.165 31.823 0.067 0.000 0.658 393 V HN -0.011 nan 8.190 nan 0.000 0.455 394 E N -0.240 119.939 120.200 -0.034 0.000 2.230 394 E HA -0.011 4.338 4.350 -0.001 0.000 0.192 394 E C 1.950 178.495 176.600 -0.091 0.000 0.987 394 E CA 0.646 57.014 56.400 -0.053 0.000 0.841 394 E CB -0.163 29.501 29.700 -0.059 0.000 0.783 394 E HN 0.600 nan 8.360 nan 0.000 0.481 395 I N 0.221 120.691 120.570 -0.167 0.000 2.179 395 I HA -0.272 3.897 4.170 -0.001 0.000 0.242 395 I C 2.317 178.325 176.117 -0.181 0.000 1.088 395 I CA 1.122 62.259 61.300 -0.271 0.000 1.357 395 I CB -0.202 37.413 38.000 -0.641 0.000 1.051 395 I HN 0.143 nan 8.210 nan 0.000 0.409 396 Q N 1.338 121.059 119.800 -0.133 0.000 2.124 396 Q HA -0.246 4.093 4.340 -0.001 0.000 0.202 396 Q C 2.038 178.046 176.000 0.014 0.000 0.977 396 Q CA 1.756 57.555 55.803 -0.005 0.000 0.850 396 Q CB -0.133 28.629 28.738 0.040 0.000 0.901 396 Q HN 0.243 nan 8.270 nan 0.000 0.429 397 K N -0.805 119.594 120.400 -0.002 0.000 2.097 397 K HA -0.027 4.292 4.320 -0.001 0.000 0.205 397 K C 1.818 178.423 176.600 0.008 0.000 1.050 397 K CA 1.672 57.965 56.287 0.009 0.000 0.938 397 K CB -0.870 31.633 32.500 0.005 0.000 0.718 397 K HN 0.258 nan 8.250 nan 0.000 0.442 398 G N 0.722 109.516 108.800 -0.010 0.000 2.422 398 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.218 398 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.218 398 G C 1.303 176.212 174.900 0.014 0.000 1.146 398 G CA 0.814 45.910 45.100 -0.006 0.000 0.769 398 G HN 0.317 nan 8.290 nan 0.000 0.547 399 L N 0.091 121.330 121.223 0.026 0.000 2.622 399 L HA 0.104 4.443 4.340 -0.001 0.000 0.233 399 L C 2.800 179.708 176.870 0.063 0.000 1.156 399 L CA 0.015 54.887 54.840 0.054 0.000 0.866 399 L CB -0.137 41.978 42.059 0.092 0.000 0.980 399 L HN 0.199 nan 8.230 nan 0.000 0.448 400 R N 0.362 120.895 120.500 0.055 0.000 2.148 400 R HA 0.009 4.349 4.340 -0.001 0.000 0.223 400 R C 1.276 177.621 176.300 0.075 0.000 1.088 400 R CA 0.574 56.711 56.100 0.063 0.000 0.985 400 R CB -0.390 29.941 30.300 0.051 0.000 0.880 400 R HN 0.302 nan 8.270 nan 0.000 0.451 401 G N -0.124 108.715 108.800 0.065 0.000 2.441 401 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.243 401 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.243 401 G C 0.063 175.027 174.900 0.106 0.000 1.281 401 G CA -0.360 44.790 45.100 0.083 0.000 0.854 401 G HN 0.187 nan 8.290 nan 0.000 0.560 402 Y N 1.646 121.963 120.300 0.028 0.000 2.145 402 Y HA -0.116 4.433 4.550 -0.001 0.000 0.286 402 Y C 2.479 178.396 175.900 0.029 0.000 1.145 402 Y CA 2.000 60.118 58.100 0.030 0.000 1.148 402 Y CB 0.223 38.697 38.460 0.023 0.000 0.981 402 Y HN 0.393 nan 8.280 nan 0.000 0.507 403 K N 0.186 120.546 120.400 -0.066 0.000 2.296 403 K HA 0.078 4.397 4.320 -0.001 0.000 0.200 403 K C 2.148 178.679 176.600 -0.115 0.000 1.048 403 K CA 0.851 57.049 56.287 -0.149 0.000 0.966 403 K CB -0.491 32.016 32.500 0.011 0.000 0.754 403 K HN 0.424 nan 8.250 nan 0.000 0.466 404 A N 1.441 124.227 122.820 -0.057 0.000 2.121 404 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 404 A C 1.668 179.227 177.584 -0.041 0.000 1.154 404 A CA 1.211 53.228 52.037 -0.033 0.000 0.679 404 A CB -0.067 18.932 19.000 -0.003 0.000 0.795 404 A HN 0.195 nan 8.150 nan 0.000 0.458 405 K N -0.269 120.080 120.400 -0.085 0.000 2.358 405 K HA 0.052 4.371 4.320 -0.001 0.000 0.200 405 K C 1.631 178.154 176.600 -0.128 0.000 1.030 405 K CA 0.686 56.931 56.287 -0.070 0.000 1.097 405 K CB 0.378 32.858 32.500 -0.032 0.000 0.862 405 K HN 0.553 nan 8.250 nan 0.000 0.534 406 S N 0.099 115.675 115.700 -0.206 0.000 2.470 406 S HA 0.019 4.489 4.470 -0.001 0.000 0.225 406 S C 0.756 175.289 174.600 -0.112 0.000 1.006 406 S CA 0.116 58.178 58.200 -0.230 0.000 0.934 406 S CB 0.129 63.127 63.200 -0.336 0.000 0.778 406 S HN 0.147 nan 8.310 nan 0.000 0.517 407 Q N 1.212 120.965 119.800 -0.079 0.000 2.387 407 Q HA 0.546 4.885 4.340 -0.001 0.000 0.273 407 Q C -2.986 172.992 176.000 -0.037 0.000 1.089 407 Q CA -2.619 53.155 55.803 -0.048 0.000 0.824 407 Q CB 1.811 30.525 28.738 -0.039 0.000 1.367 407 Q HN 0.175 nan 8.270 nan 0.000 0.443 408 P HA 0.131 nan 4.420 nan 0.000 0.272 408 P C -0.891 176.389 177.300 -0.033 0.000 1.223 408 P CA -0.099 62.978 63.100 -0.037 0.000 0.784 408 P CB 0.570 32.247 31.700 -0.038 0.000 0.923 409 L N 1.703 122.902 121.223 -0.040 0.000 2.379 409 L HA 0.356 4.695 4.340 -0.001 0.000 0.269 409 L C 0.809 177.653 176.870 -0.044 0.000 1.084 409 L CA -0.666 54.156 54.840 -0.030 0.000 0.802 409 L CB 0.615 42.668 42.059 -0.010 0.000 1.175 409 L HN 0.349 nan 8.230 nan 0.000 0.448 410 N N 0.980 119.664 118.700 -0.027 0.000 2.408 410 N HA 0.400 5.139 4.740 -0.001 0.000 0.257 410 N C -0.378 175.115 175.510 -0.029 0.000 1.064 410 N CA -0.046 52.988 53.050 -0.025 0.000 0.952 410 N CB 0.975 39.455 38.487 -0.011 0.000 1.093 410 N HN 0.689 nan 8.380 nan 0.000 0.490 411 A N 3.524 126.319 122.820 -0.041 0.000 2.956 411 A HA 0.189 4.508 4.320 -0.001 0.000 0.294 411 A C 0.311 177.878 177.584 -0.028 0.000 0.993 411 A CA -0.403 51.614 52.037 -0.033 0.000 1.032 411 A CB 0.146 19.114 19.000 -0.052 0.000 1.129 411 A HN 0.807 nan 8.150 nan 0.000 0.505 412 Q N -0.401 119.381 119.800 -0.031 0.000 2.282 412 Q HA 0.264 4.604 4.340 -0.001 0.000 0.206 412 Q C 0.478 176.457 176.000 -0.035 0.000 0.878 412 Q CA -0.107 55.678 55.803 -0.029 0.000 0.944 412 Q CB 0.363 29.086 28.738 -0.025 0.000 1.100 412 Q HN 0.782 nan 8.270 nan 0.000 0.509 413 M N 0.448 120.018 119.600 -0.050 0.000 2.246 413 M HA 0.129 4.608 4.480 -0.001 0.000 0.350 413 M C 0.584 176.863 176.300 -0.034 0.000 1.406 413 M CA 1.099 56.359 55.300 -0.068 0.000 1.089 413 M CB 0.325 32.841 32.600 -0.139 0.000 1.782 413 M HN 0.422 nan 8.290 nan 0.000 0.457 414 G N 4.266 113.058 108.800 -0.012 0.000 2.249 414 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.273 414 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.273 414 G C -0.399 174.498 174.900 -0.004 0.000 1.036 414 G CA -0.064 45.041 45.100 0.009 0.000 0.824 414 G HN 0.661 nan 8.290 nan 0.000 0.504 415 L N 0.529 121.745 121.223 -0.012 0.000 2.462 415 L HA 0.520 4.859 4.340 -0.001 0.000 0.272 415 L C 1.632 178.495 176.870 -0.012 0.000 1.166 415 L CA 1.637 56.468 54.840 -0.016 0.000 0.880 415 L CB 0.502 42.551 42.059 -0.018 0.000 1.142 415 L HN 1.446 nan 8.230 nan 0.000 0.473 416 G N 4.179 112.971 108.800 -0.014 0.000 2.225 416 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.267 416 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.267 416 G C 1.058 175.958 174.900 0.000 0.000 1.024 416 G CA 0.778 45.872 45.100 -0.009 0.000 0.784 416 G HN 0.702 nan 8.290 nan 0.000 0.507 417 R N -0.579 119.924 120.500 0.005 0.000 2.437 417 R HA 0.227 4.566 4.340 -0.001 0.000 0.257 417 R C 0.420 176.739 176.300 0.032 0.000 0.927 417 R CA 0.283 56.393 56.100 0.017 0.000 1.078 417 R CB 0.595 30.906 30.300 0.018 0.000 1.161 417 R HN 0.322 nan 8.270 nan 0.000 0.529 418 S N 1.540 117.255 115.700 0.024 0.000 2.565 418 S HA 0.330 4.799 4.470 -0.001 0.000 0.290 418 S C -0.349 174.280 174.600 0.048 0.000 1.150 418 S CA -0.678 57.545 58.200 0.038 0.000 1.058 418 S CB 1.688 64.894 63.200 0.009 0.000 1.032 418 S HN 0.189 nan 8.310 nan 0.000 0.510 419 Q N -0.704 119.146 119.800 0.083 0.000 2.534 419 Q HA 0.474 4.814 4.340 -0.001 0.000 0.290 419 Q C -0.410 175.669 176.000 0.131 0.000 0.991 419 Q CA -0.987 54.869 55.803 0.088 0.000 0.783 419 Q CB 0.704 29.488 28.738 0.076 0.000 1.470 419 Q HN 0.543 nan 8.270 nan 0.000 0.406 420 T N -3.241 111.385 114.554 0.120 0.000 3.107 420 T HA 0.214 4.564 4.350 -0.001 0.000 0.249 420 T C 1.052 175.849 174.700 0.162 0.000 1.096 420 T CA 0.486 62.676 62.100 0.149 0.000 1.012 420 T CB -0.044 68.895 68.868 0.119 0.000 0.977 420 T HN 0.733 nan 8.240 nan 0.000 0.527 421 G N 0.437 109.324 108.800 0.145 0.000 3.609 421 G HA2 0.194 4.153 3.960 -0.001 0.000 0.280 421 G HA3 0.194 4.153 3.960 -0.001 0.000 0.280 421 G C -0.161 174.819 174.900 0.133 0.000 1.155 421 G CA -0.621 44.550 45.100 0.118 0.000 0.876 421 G HN 0.631 nan 8.290 nan 0.000 0.535 422 H N 1.095 120.241 119.070 0.127 0.000 2.886 422 H HA 0.218 4.774 4.556 -0.001 0.000 0.329 422 H C -1.025 174.344 175.328 0.069 0.000 1.044 422 H CA -0.918 55.213 56.048 0.138 0.000 1.456 422 H CB 1.718 31.636 29.762 0.259 0.000 1.464 422 H HN -0.002 nan 8.280 nan 0.000 0.573 423 P HA -0.095 nan 4.420 nan 0.000 0.222 423 P C 0.120 177.403 177.300 -0.029 0.000 1.147 423 P CA 1.077 64.139 63.100 -0.064 0.000 0.790 423 P CB 0.511 32.124 31.700 -0.146 0.000 0.780 424 D N -2.066 118.378 120.400 0.072 0.000 2.597 424 D HA 0.122 4.762 4.640 -0.001 0.000 0.261 424 D C 0.224 176.209 176.300 -0.525 0.000 1.023 424 D CA 0.514 54.286 54.000 -0.380 0.000 0.927 424 D CB 0.053 40.354 40.800 -0.832 0.000 1.168 424 D HN 0.183 nan 8.370 nan 0.000 0.491 425 F N 2.121 122.215 119.950 0.240 0.000 2.467 425 F HA 0.422 4.948 4.527 -0.001 0.000 0.336 425 F C -2.232 173.681 175.800 0.189 0.000 1.123 425 F CA -2.362 55.712 58.000 0.123 0.000 0.964 425 F CB 2.072 41.216 39.000 0.239 0.000 1.136 425 F HN -0.298 nan 8.300 nan 0.000 0.447 426 P HA 0.526 nan 4.420 nan 0.000 0.282 426 P C 0.144 177.675 177.300 0.384 0.000 1.249 426 P CA -0.015 63.220 63.100 0.225 0.000 0.806 426 P CB 1.665 33.400 31.700 0.058 0.000 0.984 427 G N 1.776 110.794 108.800 0.364 0.000 2.631 427 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.504 427 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.504 427 G C -0.566 174.555 174.900 0.369 0.000 1.306 427 G CA -0.780 44.592 45.100 0.453 0.000 0.897 427 G HN 0.710 nan 8.290 nan 0.000 0.520 428 N N -0.030 118.819 118.700 0.250 0.000 2.399 428 N HA 0.351 5.090 4.740 -0.001 0.000 0.284 428 N C 0.007 175.595 175.510 0.130 0.000 1.283 428 N CA 0.382 53.501 53.050 0.114 0.000 0.972 428 N CB 0.253 38.725 38.487 -0.025 0.000 1.328 428 N HN 0.723 nan 8.380 nan 0.000 0.486 429 V N 1.888 121.912 119.914 0.184 0.000 2.513 429 V HA 0.836 4.955 4.120 -0.001 0.000 0.299 429 V C 0.947 177.098 176.094 0.094 0.000 1.035 429 V CA -0.477 61.921 62.300 0.163 0.000 0.889 429 V CB 1.474 33.450 31.823 0.255 0.000 0.988 429 V HN 0.692 nan 8.190 nan 0.000 0.440 430 G N 1.871 110.672 108.800 0.001 0.000 3.166 430 G HA2 0.469 4.428 3.960 -0.001 0.000 0.267 430 G HA3 0.469 4.428 3.960 -0.001 0.000 0.267 430 G C -1.699 173.196 174.900 -0.008 0.000 1.256 430 G CA -0.582 44.532 45.100 0.023 0.000 0.859 430 G HN 0.416 nan 8.290 nan 0.000 0.590 431 Y N -0.043 120.188 120.300 -0.115 0.000 2.336 431 Y HA 0.354 4.903 4.550 -0.001 0.000 0.331 431 Y C 1.611 177.355 175.900 -0.260 0.000 1.211 431 Y CA -0.085 57.923 58.100 -0.153 0.000 1.346 431 Y CB 1.699 40.119 38.460 -0.067 0.000 1.271 431 Y HN 0.269 nan 8.280 nan 0.000 0.538 432 V N 5.859 125.152 119.914 -1.035 0.000 2.380 432 V HA -0.281 3.838 4.120 -0.001 0.000 0.251 432 V C -0.023 175.600 176.094 -0.786 0.000 1.063 432 V CA 1.802 63.481 62.300 -1.035 0.000 1.055 432 V CB -0.688 30.438 31.823 -1.160 0.000 0.657 432 V HN 0.673 nan 8.190 nan 0.000 0.455 433 Y N 1.000 120.892 120.300 -0.680 0.000 2.802 433 Y HA 0.720 5.269 4.550 -0.001 0.000 0.330 433 Y C 0.288 176.116 175.900 -0.120 0.000 1.193 433 Y CA -0.418 57.541 58.100 -0.234 0.000 1.427 433 Y CB -0.198 38.243 38.460 -0.031 0.000 1.357 433 Y HN 0.282 nan 8.280 nan 0.000 0.501 434 A N 1.172 123.988 122.820 -0.007 0.000 2.593 434 A HA 0.757 5.076 4.320 -0.001 0.000 0.290 434 A C -0.197 177.370 177.584 -0.028 0.000 1.126 434 A CA -0.908 51.119 52.037 -0.018 0.000 0.695 434 A CB 1.321 20.317 19.000 -0.008 0.000 1.290 434 A HN 0.526 nan 8.150 nan 0.000 0.414 435 E N -0.282 119.902 120.200 -0.027 0.000 2.685 435 E HA 0.100 4.449 4.350 -0.001 0.000 0.208 435 E C 0.351 176.944 176.600 -0.011 0.000 0.996 435 E CA -0.117 56.280 56.400 -0.005 0.000 1.054 435 E CB 0.850 30.551 29.700 0.002 0.000 1.075 435 E HN 0.654 nan 8.360 nan 0.000 0.460 436 E N 1.215 121.393 120.200 -0.036 0.000 2.072 436 E HA -0.096 4.253 4.350 -0.001 0.000 0.190 436 E C 1.858 178.408 176.600 -0.083 0.000 0.982 436 E CA 1.503 57.868 56.400 -0.058 0.000 0.803 436 E CB -0.012 29.646 29.700 -0.069 0.000 0.755 436 E HN 0.285 nan 8.360 nan 0.000 0.453 437 A N 0.785 123.550 122.820 -0.091 0.000 1.930 437 A HA -0.003 4.316 4.320 -0.001 0.000 0.217 437 A C 2.415 179.960 177.584 -0.066 0.000 1.175 437 A CA 1.938 53.909 52.037 -0.110 0.000 0.627 437 A CB -0.963 17.986 19.000 -0.085 0.000 0.815 437 A HN 0.368 nan 8.150 nan 0.000 0.443 438 A N 0.038 122.853 122.820 -0.007 0.000 1.858 438 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 438 A C 2.235 179.890 177.584 0.119 0.000 1.190 438 A CA 1.608 53.675 52.037 0.051 0.000 0.617 438 A CB -0.558 18.522 19.000 0.133 0.000 0.827 438 A HN 0.533 nan 8.150 nan 0.000 0.443 439 R N -0.950 119.608 120.500 0.098 0.000 2.103 439 R HA -0.150 4.189 4.340 -0.001 0.000 0.242 439 R C 2.356 178.689 176.300 0.056 0.000 1.142 439 R CA 1.241 57.398 56.100 0.096 0.000 0.960 439 R CB -0.713 29.597 30.300 0.018 0.000 0.858 439 R HN 0.566 nan 8.270 nan 0.000 0.439 440 G N 0.768 109.543 108.800 -0.042 0.000 2.418 440 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.217 440 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.217 440 G C 1.396 176.216 174.900 -0.134 0.000 1.158 440 G CA 0.575 45.610 45.100 -0.109 0.000 0.771 440 G HN 0.192 nan 8.290 nan 0.000 0.545 441 M N -0.787 118.713 119.600 -0.166 0.000 2.117 441 M HA -0.029 4.450 4.480 -0.001 0.000 0.262 441 M C 2.389 178.541 176.300 -0.246 0.000 1.065 441 M CA 1.390 56.537 55.300 -0.255 0.000 1.114 441 M CB -0.109 32.339 32.600 -0.254 0.000 1.361 441 M HN 0.392 nan 8.290 nan 0.000 0.408 442 Y N -1.646 118.626 120.300 -0.048 0.000 2.314 442 Y HA -0.241 4.308 4.550 -0.001 0.000 0.293 442 Y C 2.398 178.329 175.900 0.051 0.000 1.129 442 Y CA 1.667 59.745 58.100 -0.036 0.000 1.201 442 Y CB -0.557 37.825 38.460 -0.130 0.000 0.999 442 Y HN 0.441 nan 8.280 nan 0.000 0.541 443 H N -1.255 117.848 119.070 0.054 0.000 2.357 443 H HA -0.184 4.371 4.556 -0.001 0.000 0.301 443 H C 2.200 177.459 175.328 -0.115 0.000 1.082 443 H CA 2.215 58.251 56.048 -0.021 0.000 1.342 443 H CB -0.153 29.574 29.762 -0.057 0.000 1.389 443 H HN 0.325 nan 8.280 nan 0.000 0.511 444 H N -1.141 117.760 119.070 -0.281 0.000 2.357 444 H HA -0.140 4.416 4.556 -0.001 0.000 0.301 444 H C 2.038 177.060 175.328 -0.511 0.000 1.082 444 H CA 1.906 57.620 56.048 -0.557 0.000 1.342 444 H CB -0.633 28.587 29.762 -0.903 0.000 1.389 444 H HN 0.573 nan 8.280 nan 0.000 0.511 445 W N 0.626 121.592 121.300 -0.557 0.000 2.318 445 W HA -0.314 4.346 4.660 -0.001 0.000 0.313 445 W C 2.378 178.730 176.519 -0.278 0.000 1.221 445 W CA 2.278 59.479 57.345 -0.240 0.000 1.266 445 W CB -0.351 29.106 29.460 -0.004 0.000 1.150 445 W HN 0.259 nan 8.180 nan 0.000 0.496 446 M N 1.007 120.519 119.600 -0.146 0.000 2.117 446 M HA -0.181 4.298 4.480 -0.001 0.000 0.262 446 M C 1.946 177.938 176.300 -0.514 0.000 1.065 446 M CA 1.917 57.004 55.300 -0.354 0.000 1.114 446 M CB -0.841 31.684 32.600 -0.126 0.000 1.361 446 M HN 0.131 nan 8.290 nan 0.000 0.408 447 R N -0.453 119.704 120.500 -0.572 0.000 2.075 447 R HA -0.074 4.266 4.340 -0.001 0.000 0.232 447 R C 2.244 178.210 176.300 -0.556 0.000 1.126 447 R CA 1.668 57.443 56.100 -0.541 0.000 0.963 447 R CB -0.295 29.681 30.300 -0.541 0.000 0.858 447 R HN 0.470 nan 8.270 nan 0.000 0.435 448 M N -0.305 118.877 119.600 -0.697 0.000 2.229 448 M HA -0.103 4.377 4.480 -0.001 0.000 0.264 448 M C 2.069 178.054 176.300 -0.524 0.000 1.063 448 M CA 1.249 56.187 55.300 -0.603 0.000 1.114 448 M CB -0.042 32.243 32.600 -0.526 0.000 1.387 448 M HN 0.108 nan 8.290 nan 0.000 0.420 449 M N -0.439 118.781 119.600 -0.633 0.000 2.349 449 M HA -0.053 4.427 4.480 -0.001 0.000 0.266 449 M C 2.196 178.251 176.300 -0.409 0.000 1.076 449 M CA 1.454 56.393 55.300 -0.602 0.000 1.126 449 M CB -0.796 31.238 32.600 -0.944 0.000 1.392 449 M HN 0.322 nan 8.290 nan 0.000 0.440 450 S N -1.330 114.147 115.700 -0.372 0.000 2.506 450 S HA 0.149 4.618 4.470 -0.001 0.000 0.219 450 S C 0.456 174.931 174.600 -0.208 0.000 1.031 450 S CA -0.379 57.671 58.200 -0.249 0.000 0.911 450 S CB 0.110 63.178 63.200 -0.220 0.000 0.812 450 S HN 0.422 nan 8.310 nan 0.000 0.497 451 E N 3.045 123.094 120.200 -0.252 0.000 2.073 451 E HA 0.264 4.614 4.350 -0.001 0.000 0.269 451 E C -2.007 174.447 176.600 -0.243 0.000 0.917 451 E CA -2.361 53.912 56.400 -0.213 0.000 0.757 451 E CB 1.488 31.064 29.700 -0.206 0.000 1.111 451 E HN 0.243 nan 8.360 nan 0.000 0.410 452 P HA -0.104 nan 4.420 nan 0.000 0.221 452 P C 0.407 177.599 177.300 -0.180 0.000 1.150 452 P CA 0.695 63.695 63.100 -0.167 0.000 0.800 452 P CB 0.511 32.151 31.700 -0.101 0.000 0.787 453 S N -1.627 113.983 115.700 -0.149 0.000 2.503 453 S HA 0.311 4.780 4.470 -0.001 0.000 0.301 453 S C 0.113 174.668 174.600 -0.074 0.000 1.087 453 S CA -0.745 57.408 58.200 -0.078 0.000 1.042 453 S CB 0.396 63.598 63.200 0.003 0.000 1.043 453 S HN -0.017 nan 8.310 nan 0.000 0.489 454 W N 3.031 124.362 121.300 0.052 0.000 2.611 454 W HA 0.032 4.691 4.660 -0.001 0.000 0.251 454 W C 2.311 178.865 176.519 0.058 0.000 1.265 454 W CA 0.527 57.919 57.345 0.079 0.000 1.295 454 W CB -0.181 29.330 29.460 0.084 0.000 1.129 454 W HN 0.912 nan 8.180 nan 0.000 0.630 455 A N 0.348 123.303 122.820 0.225 0.000 1.917 455 A HA -0.306 4.013 4.320 -0.001 0.000 0.219 455 A C 2.015 179.670 177.584 0.118 0.000 1.182 455 A CA 2.888 55.008 52.037 0.139 0.000 0.633 455 A CB -1.270 17.783 19.000 0.088 0.000 0.819 455 A HN 0.339 nan 8.150 nan 0.000 0.448 456 T N -3.189 111.424 114.554 0.098 0.000 3.031 456 T HA 0.205 4.554 4.350 -0.001 0.000 0.254 456 T C 1.865 176.653 174.700 0.147 0.000 1.060 456 T CA 0.798 62.949 62.100 0.086 0.000 1.135 456 T CB -0.337 68.550 68.868 0.032 0.000 0.896 456 T HN 0.226 nan 8.240 nan 0.000 0.472 457 L N 1.321 122.646 121.223 0.170 0.000 2.056 457 L HA 0.090 4.430 4.340 -0.001 0.000 0.207 457 L C 1.540 178.796 176.870 0.642 0.000 1.078 457 L CA 0.753 55.768 54.840 0.292 0.000 0.749 457 L CB -0.419 41.613 42.059 -0.045 0.000 0.901 457 L HN 0.441 nan 8.230 nan 0.000 0.433 458 K N 1.058 121.777 120.400 0.532 0.000 2.469 458 K HA 0.087 4.406 4.320 -0.001 0.000 0.274 458 K C -2.240 174.206 176.600 -0.257 0.000 0.983 458 K CA -1.290 55.085 56.287 0.147 0.000 0.974 458 K CB -0.454 32.099 32.500 0.087 0.000 0.913 458 K HN -0.145 nan 8.250 nan 0.000 0.493 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.623 63.100 -0.796 0.000 0.800 459 P CB 0.000 31.251 31.700 -0.749 0.000 0.726