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 2xso_1_Q DATA FIRST_RESID 18 DATA SEQUENCE NWTPEAIRGL VDQEKGLLDP RIYADQSLYE LELERVFGRS WLLLGHESHV DATA SEQUENCE PETGDFLATY MGEDPVVMVR QKDKSIKVFL NQCRHRGMRI CRSDAGNAKA DATA SEQUENCE FTCSYHGWAY DIAGKLVNVP FEKEAFXXXX 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 PTCSFLPAMN 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 0.000 175.359 175.510 -0.251 0.000 1.280 18 N CA 0.000 52.958 53.050 -0.154 0.000 0.885 18 N CB 0.000 38.450 38.487 -0.061 0.000 1.341 19 W N 2.478 123.774 121.300 -0.006 0.000 2.308 19 W HA 0.366 5.026 4.660 0.000 0.000 0.311 19 W C 0.596 177.098 176.519 -0.029 0.000 1.088 19 W CA -0.388 56.949 57.345 -0.014 0.000 1.309 19 W CB 1.147 30.598 29.460 -0.015 0.000 1.229 19 W HN 0.428 nan 8.180 nan 0.000 0.427 20 T N 0.973 115.625 114.554 0.163 0.000 2.913 20 T HA 0.264 4.614 4.350 0.000 0.000 0.287 20 T C -1.816 172.946 174.700 0.103 0.000 1.008 20 T CA -1.892 60.264 62.100 0.092 0.000 1.067 20 T CB 1.802 70.690 68.868 0.033 0.000 0.996 20 T HN 0.082 nan 8.240 nan 0.000 0.513 21 P HA -0.073 nan 4.420 nan 0.000 0.218 21 P C 1.108 178.415 177.300 0.013 0.000 1.148 21 P CA 0.938 64.038 63.100 0.000 0.000 0.822 21 P CB 0.088 31.771 31.700 -0.028 0.000 0.784 22 E N -0.340 119.875 120.200 0.026 0.000 2.106 22 E HA -0.094 4.256 4.350 0.000 0.000 0.192 22 E C 2.134 178.768 176.600 0.056 0.000 0.984 22 E CA 1.462 57.878 56.400 0.028 0.000 0.806 22 E CB -1.144 28.567 29.700 0.019 0.000 0.750 22 E HN 0.170 nan 8.360 nan 0.000 0.458 23 A N 0.324 123.201 122.820 0.096 0.000 1.968 23 A HA -0.053 4.267 4.320 0.000 0.000 0.217 23 A C 2.162 179.884 177.584 0.229 0.000 1.169 23 A CA 0.769 52.906 52.037 0.166 0.000 0.638 23 A CB -0.453 18.662 19.000 0.190 0.000 0.812 23 A HN 0.181 nan 8.150 nan 0.000 0.446 24 I N -0.975 119.699 120.570 0.175 0.000 2.353 24 I HA -0.206 3.964 4.170 0.000 0.000 0.248 24 I C 2.704 178.843 176.117 0.036 0.000 1.119 24 I CA 0.958 62.299 61.300 0.070 0.000 1.417 24 I CB -0.249 37.714 38.000 -0.062 0.000 1.078 24 I HN 0.263 nan 8.210 nan 0.000 0.421 25 R N 0.562 121.075 120.500 0.022 0.000 2.092 25 R HA -0.089 4.251 4.340 0.000 0.000 0.231 25 R C 2.353 178.679 176.300 0.043 0.000 1.119 25 R CA 1.373 57.482 56.100 0.014 0.000 0.970 25 R CB -0.634 29.667 30.300 0.002 0.000 0.864 25 R HN 0.418 nan 8.270 nan 0.000 0.440 26 G N 0.777 109.611 108.800 0.057 0.000 2.498 26 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 26 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 26 G C 1.359 176.291 174.900 0.054 0.000 1.119 26 G CA 0.258 45.391 45.100 0.055 0.000 0.766 26 G HN 0.152 nan 8.290 nan 0.000 0.552 27 L N -0.417 120.852 121.223 0.076 0.000 2.141 27 L HA 0.073 4.413 4.340 0.000 0.000 0.209 27 L C 0.329 177.188 176.870 -0.018 0.000 1.094 27 L CA 0.426 55.295 54.840 0.049 0.000 0.763 27 L CB -0.008 42.116 42.059 0.109 0.000 0.908 27 L HN -0.017 nan 8.230 nan 0.000 0.437 28 V N -0.558 119.371 119.914 0.025 0.000 2.525 28 V HA 0.268 4.388 4.120 0.000 0.000 0.299 28 V C -1.277 174.843 176.094 0.042 0.000 1.034 28 V CA -0.775 61.527 62.300 0.003 0.000 0.863 28 V CB 2.034 33.897 31.823 0.066 0.000 0.999 28 V HN -0.050 nan 8.190 nan 0.000 0.423 29 D N 3.286 123.695 120.400 0.014 0.000 2.453 29 D HA 0.316 4.956 4.640 0.000 0.000 0.238 29 D C 0.936 177.246 176.300 0.016 0.000 1.088 29 D CA -0.439 53.577 54.000 0.027 0.000 0.854 29 D CB 1.996 42.800 40.800 0.006 0.000 1.076 29 D HN 0.670 nan 8.370 nan 0.000 0.533 30 Q N 2.490 122.309 119.800 0.031 0.000 2.230 30 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 30 Q C 0.844 176.818 176.000 -0.043 0.000 0.963 30 Q CA 0.823 56.613 55.803 -0.022 0.000 0.866 30 Q CB 0.180 28.851 28.738 -0.111 0.000 0.931 30 Q HN 0.308 nan 8.270 nan 0.000 0.452 31 E N 2.177 122.357 120.200 -0.033 0.000 2.017 31 E HA -0.140 4.210 4.350 0.000 0.000 0.193 31 E C 1.769 178.356 176.600 -0.023 0.000 0.997 31 E CA 1.431 57.813 56.400 -0.030 0.000 0.804 31 E CB -0.125 29.564 29.700 -0.018 0.000 0.757 31 E HN 0.500 nan 8.360 nan 0.000 0.448 32 K N -0.313 120.078 120.400 -0.016 0.000 2.418 32 K HA 0.098 4.418 4.320 0.000 0.000 0.195 32 K C 0.648 177.237 176.600 -0.020 0.000 1.035 32 K CA 0.524 56.801 56.287 -0.016 0.000 1.003 32 K CB 0.294 32.786 32.500 -0.013 0.000 0.793 32 K HN 0.257 nan 8.250 nan 0.000 0.494 33 G N 2.216 111.003 108.800 -0.022 0.000 2.385 33 G HA2 -0.236 3.724 3.960 0.000 0.000 0.294 33 G HA3 -0.236 3.724 3.960 0.000 0.000 0.294 33 G C -0.485 174.394 174.900 -0.035 0.000 1.070 33 G CA -0.179 44.906 45.100 -0.025 0.000 1.172 33 G HN 0.140 nan 8.290 nan 0.000 0.516 34 L N 0.166 121.363 121.223 -0.045 0.000 2.386 34 L HA 0.733 5.073 4.340 0.000 0.000 0.271 34 L C 0.299 177.104 176.870 -0.108 0.000 0.993 34 L CA -1.069 53.734 54.840 -0.062 0.000 0.819 34 L CB 2.027 44.061 42.059 -0.042 0.000 1.294 34 L HN 0.154 nan 8.230 nan 0.000 0.414 35 L N 2.110 123.243 121.223 -0.150 0.000 2.356 35 L HA 0.454 4.794 4.340 0.000 0.000 0.277 35 L C -0.547 176.202 176.870 -0.202 0.000 0.996 35 L CA -0.600 54.082 54.840 -0.264 0.000 0.822 35 L CB 2.154 43.960 42.059 -0.422 0.000 1.256 35 L HN 0.546 nan 8.230 nan 0.000 0.413 36 D N 4.777 125.047 120.400 -0.218 0.000 2.348 36 D HA 0.141 4.781 4.640 0.000 0.000 0.253 36 D C -1.779 174.396 176.300 -0.207 0.000 1.161 36 D CA -1.321 52.587 54.000 -0.153 0.000 0.876 36 D CB 2.232 42.973 40.800 -0.097 0.000 1.160 36 D HN 0.278 nan 8.370 nan 0.000 0.459 37 P HA 0.057 nan 4.420 nan 0.000 0.233 37 P C 1.033 178.335 177.300 0.003 0.000 1.167 37 P CA 0.421 63.550 63.100 0.048 0.000 0.770 37 P CB 0.304 32.064 31.700 0.101 0.000 0.837 38 R N 0.270 120.738 120.500 -0.053 0.000 2.189 38 R HA -0.018 4.322 4.340 0.000 0.000 0.223 38 R C 2.271 178.508 176.300 -0.104 0.000 1.092 38 R CA 0.993 57.090 56.100 -0.005 0.000 0.989 38 R CB -0.897 29.456 30.300 0.089 0.000 0.876 38 R HN 0.336 nan 8.270 nan 0.000 0.457 39 I N -2.517 117.850 120.570 -0.339 0.000 2.454 39 I HA -0.237 3.933 4.170 0.000 0.000 0.254 39 I C 1.109 176.906 176.117 -0.534 0.000 1.156 39 I CA 1.500 62.489 61.300 -0.517 0.000 1.433 39 I CB -0.359 37.067 38.000 -0.957 0.000 1.082 39 I HN 0.056 nan 8.210 nan 0.000 0.432 40 Y N 1.157 121.274 120.300 -0.305 0.000 2.517 40 Y HA 0.306 4.856 4.550 0.000 0.000 0.281 40 Y C 2.503 178.323 175.900 -0.132 0.000 1.125 40 Y CA 0.411 58.304 58.100 -0.344 0.000 1.283 40 Y CB 0.115 38.338 38.460 -0.395 0.000 1.042 40 Y HN 0.269 nan 8.280 nan 0.000 0.547 41 A N -1.580 121.288 122.820 0.080 0.000 2.226 41 A HA 0.053 4.373 4.320 0.000 0.000 0.207 41 A C 0.243 177.884 177.584 0.096 0.000 1.293 41 A CA -0.244 51.850 52.037 0.095 0.000 0.968 41 A CB 0.213 19.279 19.000 0.111 0.000 1.044 41 A HN 0.100 nan 8.150 nan 0.000 0.493 42 D N 0.400 120.861 120.400 0.102 0.000 2.417 42 D HA 0.107 4.747 4.640 0.000 0.000 0.250 42 D C 0.935 177.340 176.300 0.174 0.000 1.166 42 D CA 0.172 54.266 54.000 0.157 0.000 0.881 42 D CB 1.429 42.351 40.800 0.204 0.000 1.164 42 D HN 0.261 nan 8.370 nan 0.000 0.467 43 Q N 2.416 122.327 119.800 0.186 0.000 2.079 43 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 43 Q C 1.701 177.847 176.000 0.243 0.000 0.974 43 Q CA 1.577 57.501 55.803 0.202 0.000 0.840 43 Q CB -0.195 28.636 28.738 0.154 0.000 0.898 43 Q HN 0.402 nan 8.270 nan 0.000 0.430 44 S N 0.189 116.042 115.700 0.255 0.000 2.359 44 S HA -0.125 4.345 4.470 0.000 0.000 0.224 44 S C 1.835 176.490 174.600 0.092 0.000 1.035 44 S CA 1.363 59.721 58.200 0.264 0.000 1.018 44 S CB -0.454 63.052 63.200 0.510 0.000 0.876 44 S HN 0.397 nan 8.310 nan 0.000 0.448 45 L N -0.085 121.089 121.223 -0.081 0.000 2.012 45 L HA -0.194 4.146 4.340 0.000 0.000 0.210 45 L C 2.359 179.246 176.870 0.028 0.000 1.073 45 L CA 1.862 56.547 54.840 -0.259 0.000 0.748 45 L CB -0.670 41.185 42.059 -0.340 0.000 0.891 45 L HN 0.358 nan 8.230 nan 0.000 0.431 46 Y N 1.118 121.456 120.300 0.064 0.000 2.114 46 Y HA -0.324 4.226 4.550 0.000 0.000 0.282 46 Y C 2.472 178.448 175.900 0.128 0.000 1.165 46 Y CA 2.006 60.197 58.100 0.152 0.000 1.148 46 Y CB -0.240 38.303 38.460 0.139 0.000 0.972 46 Y HN 0.203 nan 8.280 nan 0.000 0.504 47 E N -0.469 119.749 120.200 0.030 0.000 2.153 47 E HA -0.187 4.163 4.350 0.000 0.000 0.194 47 E C 1.981 178.523 176.600 -0.096 0.000 0.988 47 E CA 0.985 57.352 56.400 -0.055 0.000 0.811 47 E CB -0.148 29.596 29.700 0.073 0.000 0.746 47 E HN 0.390 nan 8.360 nan 0.000 0.466 48 L N 0.824 122.000 121.223 -0.078 0.000 2.313 48 L HA -0.063 4.277 4.340 0.000 0.000 0.214 48 L C 1.921 178.712 176.870 -0.133 0.000 1.119 48 L CA 1.301 56.075 54.840 -0.110 0.000 0.809 48 L CB -0.577 41.392 42.059 -0.150 0.000 0.933 48 L HN 0.180 nan 8.230 nan 0.000 0.449 49 E N -0.107 120.040 120.200 -0.089 0.000 2.072 49 E HA -0.167 4.183 4.350 0.000 0.000 0.190 49 E C 2.343 178.997 176.600 0.090 0.000 0.982 49 E CA 0.661 57.072 56.400 0.019 0.000 0.803 49 E CB 0.051 29.931 29.700 0.302 0.000 0.755 49 E HN 0.397 nan 8.360 nan 0.000 0.453 50 L N 1.039 122.238 121.223 -0.040 0.000 2.079 50 L HA -0.226 4.114 4.340 0.000 0.000 0.210 50 L C 2.644 179.531 176.870 0.029 0.000 1.081 50 L CA 1.252 56.088 54.840 -0.007 0.000 0.752 50 L CB -0.378 41.560 42.059 -0.203 0.000 0.896 50 L HN 0.238 nan 8.230 nan 0.000 0.433 51 E N 0.125 120.304 120.200 -0.035 0.000 2.004 51 E HA -0.163 4.187 4.350 0.000 0.000 0.192 51 E C 2.355 178.928 176.600 -0.044 0.000 0.987 51 E CA 0.632 57.007 56.400 -0.041 0.000 0.822 51 E CB 0.131 29.793 29.700 -0.063 0.000 0.779 51 E HN 0.280 nan 8.360 nan 0.000 0.458 52 R N 0.157 120.595 120.500 -0.104 0.000 2.115 52 R HA -0.053 4.287 4.340 0.000 0.000 0.230 52 R C 2.213 178.417 176.300 -0.160 0.000 1.111 52 R CA 0.789 56.790 56.100 -0.165 0.000 0.976 52 R CB -0.179 29.966 30.300 -0.258 0.000 0.870 52 R HN 0.208 nan 8.270 nan 0.000 0.445 53 V N -0.642 119.178 119.914 -0.158 0.000 2.635 53 V HA -0.012 4.108 4.120 0.000 0.000 0.233 53 V C 1.859 177.828 176.094 -0.209 0.000 1.097 53 V CA 0.860 63.028 62.300 -0.220 0.000 1.134 53 V CB -0.567 31.018 31.823 -0.396 0.000 0.841 53 V HN -0.000 nan 8.190 nan 0.000 0.496 54 F N 1.844 121.758 119.950 -0.061 0.000 2.293 54 F HA 0.057 4.584 4.527 0.000 0.000 0.300 54 F C 2.343 178.187 175.800 0.074 0.000 1.086 54 F CA 1.293 59.262 58.000 -0.052 0.000 1.375 54 F CB -0.831 38.095 39.000 -0.123 0.000 1.045 54 F HN 0.266 nan 8.300 nan 0.000 0.516 55 G N 0.375 109.312 108.800 0.228 0.000 2.625 55 G HA2 -0.118 3.842 3.960 0.000 0.000 0.214 55 G HA3 -0.118 3.842 3.960 0.000 0.000 0.214 55 G C 1.232 176.286 174.900 0.256 0.000 1.132 55 G CA 0.488 45.729 45.100 0.235 0.000 0.782 55 G HN 0.497 nan 8.290 nan 0.000 0.538 56 R N -1.378 119.238 120.500 0.193 0.000 2.478 56 R HA 0.274 4.614 4.340 0.000 0.000 0.377 56 R C -0.335 176.078 176.300 0.189 0.000 0.853 56 R CA -0.317 55.907 56.100 0.207 0.000 1.113 56 R CB -0.147 30.348 30.300 0.325 0.000 1.725 56 R HN 0.050 nan 8.270 nan 0.000 0.524 57 S N 0.834 116.595 115.700 0.102 0.000 2.646 57 S HA 0.322 4.792 4.470 0.000 0.000 0.276 57 S C -0.908 173.583 174.600 -0.183 0.000 1.222 57 S CA -0.590 57.670 58.200 0.099 0.000 1.014 57 S CB 0.649 63.948 63.200 0.165 0.000 0.991 57 S HN 0.240 nan 8.310 nan 0.000 0.533 58 W N 2.875 123.966 121.300 -0.348 0.000 2.605 58 W HA 0.369 5.029 4.660 0.000 0.000 0.327 58 W C -0.630 175.956 176.519 0.111 0.000 1.332 58 W CA -0.265 56.914 57.345 -0.277 0.000 1.403 58 W CB -0.122 28.918 29.460 -0.701 0.000 1.452 58 W HN 0.285 nan 8.180 nan 0.000 0.503 59 L N 5.651 127.066 121.223 0.320 0.000 2.296 59 L HA 0.371 4.711 4.340 0.000 0.000 0.286 59 L C 0.052 177.010 176.870 0.148 0.000 1.023 59 L CA -1.350 53.630 54.840 0.233 0.000 0.812 59 L CB 0.731 42.829 42.059 0.065 0.000 1.223 59 L HN 0.209 nan 8.230 nan 0.000 0.421 60 L N 3.794 124.983 121.223 -0.057 0.000 2.490 60 L HA 0.073 4.414 4.340 0.000 0.000 0.274 60 L C 0.414 177.157 176.870 -0.211 0.000 1.201 60 L CA 0.828 55.371 54.840 -0.496 0.000 0.869 60 L CB 0.496 42.275 42.059 -0.468 0.000 1.123 60 L HN 0.610 nan 8.230 nan 0.000 0.484 61 L N 4.220 125.318 121.223 -0.209 0.000 2.878 61 L HA 0.581 4.921 4.340 0.000 0.000 0.253 61 L C 0.882 177.687 176.870 -0.107 0.000 1.135 61 L CA 0.273 55.048 54.840 -0.108 0.000 0.943 61 L CB -0.002 41.992 42.059 -0.110 0.000 1.307 61 L HN 0.892 nan 8.230 nan 0.000 0.545 62 G N -1.217 107.514 108.800 -0.114 0.000 2.291 62 G HA2 0.000 3.960 3.960 0.000 0.000 0.249 62 G HA3 0.000 3.960 3.960 0.000 0.000 0.249 62 G C -1.818 173.093 174.900 0.018 0.000 1.340 62 G CA -0.704 44.306 45.100 -0.150 0.000 1.017 62 G HN -0.017 nan 8.290 nan 0.000 0.470 63 H N 0.673 119.716 119.070 -0.044 0.000 2.670 63 H HA 0.468 5.024 4.556 0.000 0.000 0.361 63 H C 1.257 176.520 175.328 -0.107 0.000 1.169 63 H CA 0.036 56.013 56.048 -0.118 0.000 1.198 63 H CB 2.080 31.696 29.762 -0.243 0.000 1.700 63 H HN 0.659 nan 8.280 nan 0.000 0.542 64 E N 0.996 121.054 120.200 -0.238 0.000 2.118 64 E HA -0.174 4.176 4.350 0.000 0.000 0.195 64 E C 1.730 178.367 176.600 0.061 0.000 0.992 64 E CA 1.601 57.960 56.400 -0.067 0.000 0.804 64 E CB 0.150 29.774 29.700 -0.128 0.000 0.741 64 E HN 0.592 nan 8.360 nan 0.000 0.458 65 S N 0.023 115.847 115.700 0.207 0.000 2.507 65 S HA -0.144 4.326 4.470 0.000 0.000 0.235 65 S C 1.436 176.006 174.600 -0.049 0.000 0.988 65 S CA 0.824 59.052 58.200 0.045 0.000 0.944 65 S CB -0.447 62.727 63.200 -0.044 0.000 0.762 65 S HN 0.388 nan 8.310 nan 0.000 0.526 66 H N 0.682 119.759 119.070 0.012 0.000 2.502 66 H HA 0.186 4.742 4.556 0.000 0.000 0.283 66 H C 0.663 175.958 175.328 -0.056 0.000 1.015 66 H CA 0.982 56.993 56.048 -0.061 0.000 1.298 66 H CB 0.379 30.067 29.762 -0.123 0.000 1.411 66 H HN 0.490 nan 8.280 nan 0.000 0.556 67 V N -1.863 118.100 119.914 0.082 0.000 2.502 67 V HA 0.213 4.333 4.120 0.000 0.000 0.261 67 V C -2.360 173.754 176.094 0.033 0.000 0.996 67 V CA -1.276 61.051 62.300 0.044 0.000 1.095 67 V CB 1.375 33.232 31.823 0.056 0.000 1.325 67 V HN 0.035 nan 8.190 nan 0.000 0.574 68 P HA 0.036 nan 4.420 nan 0.000 0.217 68 P C 0.308 177.618 177.300 0.017 0.000 1.154 68 P CA 1.308 64.418 63.100 0.016 0.000 0.841 68 P CB 0.556 32.261 31.700 0.007 0.000 0.788 69 E N -0.117 120.092 120.200 0.015 0.000 2.232 69 E HA 0.227 4.577 4.350 0.000 0.000 0.265 69 E C -0.038 176.581 176.600 0.033 0.000 1.001 69 E CA -0.593 55.818 56.400 0.018 0.000 0.870 69 E CB -0.064 29.642 29.700 0.009 0.000 1.175 69 E HN -0.119 nan 8.360 nan 0.000 0.407 70 T N 1.016 115.591 114.554 0.035 0.000 2.866 70 T HA 0.245 4.595 4.350 0.000 0.000 0.293 70 T C 1.164 175.898 174.700 0.057 0.000 1.005 70 T CA 1.271 63.400 62.100 0.049 0.000 1.162 70 T CB -0.058 68.832 68.868 0.037 0.000 0.968 70 T HN 0.754 nan 8.240 nan 0.000 0.530 71 G N 3.444 112.301 108.800 0.094 0.000 2.217 71 G HA2 -0.215 3.745 3.960 0.000 0.000 0.246 71 G HA3 -0.215 3.745 3.960 0.000 0.000 0.246 71 G C -0.159 174.853 174.900 0.186 0.000 0.990 71 G CA -0.314 44.859 45.100 0.122 0.000 0.627 71 G HN 0.693 nan 8.290 nan 0.000 0.522 72 D N 1.549 122.009 120.400 0.101 0.000 2.382 72 D HA 0.502 5.142 4.640 0.000 0.000 0.259 72 D C 0.844 177.214 176.300 0.118 0.000 1.224 72 D CA 0.304 54.312 54.000 0.013 0.000 0.894 72 D CB -0.055 40.736 40.800 -0.016 0.000 1.127 72 D HN 0.487 nan 8.370 nan 0.000 0.487 73 F N 1.180 121.199 119.950 0.115 0.000 2.629 73 F HA 0.811 5.338 4.527 0.000 0.000 0.386 73 F C -0.923 174.893 175.800 0.027 0.000 1.135 73 F CA -1.519 56.543 58.000 0.104 0.000 1.116 73 F CB 0.782 39.914 39.000 0.220 0.000 1.426 73 F HN 0.072 nan 8.300 nan 0.000 0.501 74 L N 1.162 122.562 121.223 0.295 0.000 2.949 74 L HA 0.590 4.930 4.340 0.000 0.000 0.258 74 L C -1.375 175.550 176.870 0.092 0.000 0.941 74 L CA -0.635 54.269 54.840 0.107 0.000 1.053 74 L CB 1.041 43.079 42.059 -0.035 0.000 1.550 74 L HN 1.065 nan 8.230 nan 0.000 0.493 75 A N 3.232 126.123 122.820 0.119 0.000 2.350 75 A HA 0.709 5.029 4.320 0.000 0.000 0.293 75 A C 0.191 177.785 177.584 0.016 0.000 1.231 75 A CA 0.637 52.663 52.037 -0.018 0.000 0.883 75 A CB 0.435 19.431 19.000 -0.006 0.000 1.133 75 A HN 0.797 nan 8.150 nan 0.000 0.533 76 T N 1.352 115.816 114.554 -0.149 0.000 2.573 76 T HA 0.713 5.063 4.350 0.000 0.000 0.259 76 T C -1.370 172.948 174.700 -0.638 0.000 0.886 76 T CA -0.325 61.677 62.100 -0.163 0.000 1.110 76 T CB 0.569 69.439 68.868 0.004 0.000 1.421 76 T HN 0.459 nan 8.240 nan 0.000 0.523 77 Y N -0.038 119.907 120.300 -0.592 0.000 2.545 77 Y HA 0.706 5.256 4.550 0.000 0.000 0.348 77 Y C -0.183 175.530 175.900 -0.311 0.000 1.002 77 Y CA -0.927 56.822 58.100 -0.584 0.000 1.039 77 Y CB 2.329 40.152 38.460 -1.062 0.000 1.271 77 Y HN 0.420 nan 8.280 nan 0.000 0.467 78 M N 2.312 121.913 119.600 0.002 0.000 2.093 78 M HA 0.421 4.901 4.480 0.000 0.000 0.297 78 M C 0.540 176.900 176.300 0.100 0.000 0.938 78 M CA -0.130 55.204 55.300 0.056 0.000 0.920 78 M CB 1.588 34.195 32.600 0.012 0.000 1.517 78 M HN 0.980 nan 8.290 nan 0.000 0.427 79 G N 2.745 111.514 108.800 -0.052 0.000 2.646 79 G HA2 -0.286 3.674 3.960 0.000 0.000 0.324 79 G HA3 -0.286 3.674 3.960 0.000 0.000 0.324 79 G C 0.398 175.158 174.900 -0.235 0.000 1.195 79 G CA 0.682 45.564 45.100 -0.362 0.000 0.976 79 G HN 0.748 nan 8.290 nan 0.000 0.546 80 E N 1.419 121.547 120.200 -0.120 0.000 2.548 80 E HA 0.163 4.513 4.350 0.000 0.000 0.206 80 E C -0.601 176.080 176.600 0.134 0.000 1.005 80 E CA -0.187 56.187 56.400 -0.044 0.000 0.951 80 E CB 0.433 30.111 29.700 -0.036 0.000 1.035 80 E HN 0.424 nan 8.360 nan 0.000 0.470 81 D N 3.366 123.866 120.400 0.167 0.000 2.313 81 D HA 0.133 4.773 4.640 0.000 0.000 0.239 81 D C -2.311 174.049 176.300 0.100 0.000 1.142 81 D CA -1.586 52.510 54.000 0.161 0.000 0.847 81 D CB 1.503 42.431 40.800 0.214 0.000 1.082 81 D HN -0.001 nan 8.370 nan 0.000 0.480 82 P HA 0.040 nan 4.420 nan 0.000 0.276 82 P C -0.295 176.819 177.300 -0.311 0.000 1.235 82 P CA -0.354 62.419 63.100 -0.544 0.000 0.772 82 P CB 1.213 32.647 31.700 -0.442 0.000 0.871 83 V N 1.525 121.196 119.914 -0.404 0.000 3.040 83 V HA 0.679 4.799 4.120 0.000 0.000 0.312 83 V C -0.641 175.182 176.094 -0.451 0.000 1.115 83 V CA -1.103 60.995 62.300 -0.337 0.000 0.998 83 V CB 2.167 33.835 31.823 -0.259 0.000 1.042 83 V HN 0.214 nan 8.190 nan 0.000 0.433 84 V N 3.506 123.025 119.914 -0.658 0.000 2.459 84 V HA 0.552 4.672 4.120 0.000 0.000 0.295 84 V C -0.086 175.659 176.094 -0.581 0.000 1.029 84 V CA -0.374 61.504 62.300 -0.703 0.000 0.874 84 V CB 1.529 32.671 31.823 -1.135 0.000 0.985 84 V HN 1.033 nan 8.190 nan 0.000 0.438 85 M N 6.201 125.646 119.600 -0.259 0.000 2.072 85 M HA 0.715 5.195 4.480 0.000 0.000 0.331 85 M C -1.520 174.799 176.300 0.032 0.000 1.004 85 M CA -0.415 54.814 55.300 -0.118 0.000 0.952 85 M CB 1.346 33.900 32.600 -0.078 0.000 1.511 85 M HN 0.589 nan 8.290 nan 0.000 0.422 86 V N 5.254 125.224 119.914 0.094 0.000 2.709 86 V HA 0.644 4.764 4.120 0.000 0.000 0.308 86 V C -1.041 175.165 176.094 0.186 0.000 1.062 86 V CA -0.768 61.674 62.300 0.236 0.000 0.901 86 V CB 2.124 34.205 31.823 0.430 0.000 1.003 86 V HN 0.979 nan 8.190 nan 0.000 0.425 87 R N 4.736 125.333 120.500 0.162 0.000 2.438 87 R HA 0.439 4.779 4.340 0.000 0.000 0.287 87 R C -0.162 176.214 176.300 0.127 0.000 1.077 87 R CA 0.012 56.182 56.100 0.116 0.000 1.034 87 R CB 0.702 31.051 30.300 0.082 0.000 0.993 87 R HN 0.774 nan 8.270 nan 0.000 0.459 88 Q N 2.818 122.681 119.800 0.105 0.000 2.212 88 Q HA 0.112 4.452 4.340 0.000 0.000 0.238 88 Q C 0.504 176.544 176.000 0.065 0.000 0.955 88 Q CA -0.296 55.563 55.803 0.094 0.000 0.906 88 Q CB 0.943 29.733 28.738 0.087 0.000 1.215 88 Q HN 0.641 nan 8.270 nan 0.000 0.478 89 K N 0.962 121.395 120.400 0.056 0.000 2.173 89 K HA -0.178 4.142 4.320 0.000 0.000 0.207 89 K C 0.527 177.146 176.600 0.032 0.000 1.046 89 K CA 1.784 58.094 56.287 0.039 0.000 0.929 89 K CB 0.206 32.725 32.500 0.032 0.000 0.720 89 K HN 0.611 nan 8.250 nan 0.000 0.453 90 D N 0.187 120.608 120.400 0.035 0.000 2.323 90 D HA -0.058 4.582 4.640 0.000 0.000 0.239 90 D C -0.282 176.034 176.300 0.027 0.000 1.129 90 D CA 0.257 54.274 54.000 0.028 0.000 0.865 90 D CB 0.087 40.903 40.800 0.028 0.000 0.913 90 D HN 0.214 nan 8.370 nan 0.000 0.517 91 K N -0.402 120.016 120.400 0.031 0.000 3.472 91 K HA -0.194 4.126 4.320 0.000 0.000 0.315 91 K C 0.419 177.037 176.600 0.030 0.000 1.320 91 K CA 1.020 57.323 56.287 0.027 0.000 0.962 91 K CB -2.232 30.279 32.500 0.017 0.000 1.251 91 K HN 0.485 nan 8.250 nan 0.000 0.443 92 S N 0.390 116.113 115.700 0.039 0.000 2.707 92 S HA 0.714 5.184 4.470 0.000 0.000 0.276 92 S C 0.229 174.864 174.600 0.059 0.000 1.179 92 S CA -0.962 57.264 58.200 0.043 0.000 0.992 92 S CB 1.521 64.748 63.200 0.045 0.000 1.030 92 S HN 0.243 nan 8.310 nan 0.000 0.554 93 I N 0.994 121.601 120.570 0.061 0.000 2.418 93 I HA 0.402 4.572 4.170 0.000 0.000 0.287 93 I C -0.401 175.768 176.117 0.087 0.000 1.008 93 I CA -0.659 60.684 61.300 0.072 0.000 1.104 93 I CB 1.775 39.803 38.000 0.047 0.000 1.264 93 I HN 0.453 nan 8.210 nan 0.000 0.438 94 K N 5.882 126.356 120.400 0.124 0.000 2.206 94 K HA 0.613 4.933 4.320 0.000 0.000 0.264 94 K C -1.007 175.668 176.600 0.126 0.000 0.967 94 K CA -0.687 55.697 56.287 0.161 0.000 0.844 94 K CB 2.703 35.349 32.500 0.243 0.000 1.099 94 K HN 0.257 nan 8.250 nan 0.000 0.441 95 V N 5.124 125.080 119.914 0.070 0.000 2.448 95 V HA 0.536 4.656 4.120 0.000 0.000 0.295 95 V C -0.612 175.495 176.094 0.021 0.000 1.025 95 V CA -0.850 61.398 62.300 -0.088 0.000 0.859 95 V CB 0.502 32.225 31.823 -0.167 0.000 0.988 95 V HN 0.679 nan 8.190 nan 0.000 0.431 96 F N 3.216 123.133 119.950 -0.055 0.000 2.629 96 F HA 0.807 5.334 4.527 0.000 0.000 0.316 96 F C -0.999 174.829 175.800 0.047 0.000 1.081 96 F CA -1.725 56.289 58.000 0.024 0.000 0.954 96 F CB 1.363 40.363 39.000 0.000 0.000 1.337 96 F HN 0.324 nan 8.300 nan 0.000 0.474 97 L N 2.782 124.245 121.223 0.400 0.000 2.462 97 L HA 0.240 4.580 4.340 0.000 0.000 0.272 97 L C 0.399 177.333 176.870 0.107 0.000 1.166 97 L CA 0.298 55.285 54.840 0.245 0.000 0.880 97 L CB -0.084 42.080 42.059 0.174 0.000 1.142 97 L HN 0.758 nan 8.230 nan 0.000 0.473 98 N N 5.140 123.802 118.700 -0.064 0.000 3.254 98 N HA 0.087 4.827 4.740 0.000 0.000 0.308 98 N C -1.082 174.388 175.510 -0.066 0.000 1.281 98 N CA 0.267 53.239 53.050 -0.131 0.000 1.212 98 N CB -0.289 38.048 38.487 -0.249 0.000 1.478 98 N HN 0.675 nan 8.380 nan 0.000 0.548 99 Q N 1.362 121.152 119.800 -0.017 0.000 2.313 99 Q HA 0.157 4.497 4.340 0.000 0.000 0.255 99 Q C -1.491 174.527 176.000 0.029 0.000 0.944 99 Q CA -0.615 55.191 55.803 0.004 0.000 0.881 99 Q CB 1.147 29.889 28.738 0.008 0.000 1.375 99 Q HN 0.397 nan 8.270 nan 0.000 0.422 100 C N 4.074 123.406 119.300 0.054 0.000 2.593 100 C HA 0.353 4.813 4.460 0.000 0.000 0.409 100 C C 1.533 176.618 174.990 0.158 0.000 1.304 100 C CA -0.127 58.972 59.018 0.134 0.000 2.007 100 C CB -0.006 27.835 27.740 0.168 0.000 2.614 100 C HN 0.970 nan 8.230 nan 0.000 0.585 101 R N 1.799 122.477 120.500 0.296 0.000 2.307 101 R HA -0.042 4.298 4.340 0.000 0.000 0.199 101 R C 1.942 178.387 176.300 0.241 0.000 1.000 101 R CA 0.523 56.843 56.100 0.366 0.000 1.023 101 R CB -0.343 30.345 30.300 0.646 0.000 0.908 101 R HN 0.863 nan 8.270 nan 0.000 0.473 102 H N 0.292 119.219 119.070 -0.239 0.000 2.260 102 H HA -0.032 4.524 4.556 0.000 0.000 0.304 102 H C 1.052 176.204 175.328 -0.294 0.000 1.059 102 H CA 1.387 57.056 56.048 -0.632 0.000 1.305 102 H CB 0.474 29.262 29.762 -1.623 0.000 1.388 102 H HN -0.075 nan 8.280 nan 0.000 0.496 103 R N -0.854 119.380 120.500 -0.442 0.000 2.549 103 R HA 0.174 4.514 4.340 0.000 0.000 0.399 103 R C 0.455 176.743 176.300 -0.019 0.000 0.964 103 R CA 0.652 56.568 56.100 -0.307 0.000 1.173 103 R CB 0.542 30.602 30.300 -0.400 0.000 1.535 103 R HN 0.683 nan 8.270 nan 0.000 0.551 104 G N 0.636 109.443 108.800 0.013 0.000 2.175 104 G HA2 -0.323 3.637 3.960 0.000 0.000 0.244 104 G HA3 -0.323 3.637 3.960 0.000 0.000 0.244 104 G C 0.122 175.055 174.900 0.056 0.000 0.982 104 G CA 0.310 45.433 45.100 0.040 0.000 0.641 104 G HN 0.279 nan 8.290 nan 0.000 0.527 105 M N 1.424 121.086 119.600 0.104 0.000 2.252 105 M HA 0.388 4.868 4.480 0.000 0.000 0.329 105 M C 0.879 177.209 176.300 0.051 0.000 1.101 105 M CA -0.504 54.847 55.300 0.086 0.000 1.117 105 M CB 0.266 32.964 32.600 0.164 0.000 1.563 105 M HN 0.328 nan 8.290 nan 0.000 0.445 106 R N 4.379 124.890 120.500 0.017 0.000 2.401 106 R HA 0.168 4.508 4.340 0.000 0.000 0.299 106 R C 0.423 176.721 176.300 -0.005 0.000 1.064 106 R CA -0.010 56.084 56.100 -0.011 0.000 1.000 106 R CB 0.084 30.371 30.300 -0.021 0.000 0.973 106 R HN 0.937 nan 8.270 nan 0.000 0.438 107 I N 2.915 123.457 120.570 -0.046 0.000 2.296 107 I HA -0.086 4.084 4.170 0.000 0.000 0.242 107 I C 1.047 177.125 176.117 -0.064 0.000 1.087 107 I CA 0.339 61.617 61.300 -0.037 0.000 1.393 107 I CB 0.046 37.961 38.000 -0.142 0.000 1.093 107 I HN 0.505 nan 8.210 nan 0.000 0.421 108 C N 3.014 122.185 119.300 -0.215 0.000 2.200 108 C HA 0.336 4.796 4.460 0.000 0.000 0.328 108 C C 1.522 176.431 174.990 -0.136 0.000 1.148 108 C CA -0.528 58.324 59.018 -0.277 0.000 1.624 108 C CB -0.914 26.441 27.740 -0.642 0.000 2.167 108 C HN 0.360 nan 8.230 nan 0.000 0.484 109 R N 2.995 123.476 120.500 -0.031 0.000 2.359 109 R HA 0.150 4.490 4.340 0.000 0.000 0.231 109 R C 0.655 176.992 176.300 0.061 0.000 0.913 109 R CA 0.071 56.181 56.100 0.016 0.000 1.075 109 R CB 0.252 30.572 30.300 0.033 0.000 1.087 109 R HN 0.787 nan 8.270 nan 0.000 0.515 110 S N -1.227 114.540 115.700 0.111 0.000 2.600 110 S HA 0.265 4.735 4.470 0.000 0.000 0.300 110 S C 0.108 174.842 174.600 0.224 0.000 1.087 110 S CA -0.972 57.332 58.200 0.173 0.000 0.965 110 S CB 2.162 65.502 63.200 0.233 0.000 1.089 110 S HN -0.164 nan 8.310 nan 0.000 0.496 111 D N 1.591 122.080 120.400 0.149 0.000 2.108 111 D HA 0.173 4.813 4.640 0.000 0.000 0.190 111 D C 0.905 177.291 176.300 0.143 0.000 0.995 111 D CA 2.270 56.332 54.000 0.103 0.000 0.834 111 D CB -0.407 40.398 40.800 0.009 0.000 0.967 111 D HN 0.897 nan 8.370 nan 0.000 0.446 112 A N -1.937 120.921 122.820 0.062 0.000 2.593 112 A HA 0.739 5.059 4.320 0.000 0.000 0.290 112 A C 0.057 177.355 177.584 -0.476 0.000 1.126 112 A CA 0.058 51.970 52.037 -0.208 0.000 0.695 112 A CB 1.716 20.602 19.000 -0.190 0.000 1.290 112 A HN 0.456 nan 8.150 nan 0.000 0.414 113 G N -0.122 108.091 108.800 -0.977 0.000 2.332 113 G HA2 0.340 4.300 3.960 0.000 0.000 0.265 113 G HA3 0.340 4.300 3.960 0.000 0.000 0.265 113 G C -1.753 172.625 174.900 -0.871 0.000 1.329 113 G CA -0.046 44.613 45.100 -0.736 0.000 0.949 113 G HN 1.227 nan 8.290 nan 0.000 0.476 114 N N 0.321 118.846 118.700 -0.292 0.000 2.295 114 N HA 0.652 5.392 4.740 0.000 0.000 0.293 114 N C -0.751 174.897 175.510 0.229 0.000 1.040 114 N CA 0.244 53.285 53.050 -0.016 0.000 0.840 114 N CB 2.025 40.495 38.487 -0.027 0.000 1.468 114 N HN 1.261 nan 8.380 nan 0.000 0.478 115 A N 3.225 126.195 122.820 0.250 0.000 2.343 115 A HA 0.410 4.730 4.320 0.000 0.000 0.316 115 A C 0.816 178.330 177.584 -0.115 0.000 1.104 115 A CA -0.589 51.444 52.037 -0.006 0.000 0.768 115 A CB 1.217 19.921 19.000 -0.493 0.000 1.213 115 A HN 0.719 nan 8.150 nan 0.000 0.456 116 K N 0.665 120.999 120.400 -0.111 0.000 2.103 116 K HA 0.215 4.535 4.320 0.000 0.000 0.204 116 K C 0.750 177.261 176.600 -0.148 0.000 1.052 116 K CA 1.528 57.761 56.287 -0.090 0.000 0.945 116 K CB 0.074 32.545 32.500 -0.048 0.000 0.722 116 K HN 0.907 nan 8.250 nan 0.000 0.443 117 A N 0.006 122.667 122.820 -0.265 0.000 2.511 117 A HA 0.646 4.966 4.320 0.000 0.000 0.293 117 A C -1.696 175.599 177.584 -0.481 0.000 1.098 117 A CA -0.808 51.066 52.037 -0.271 0.000 0.643 117 A CB 0.556 19.517 19.000 -0.064 0.000 1.302 117 A HN 0.033 nan 8.150 nan 0.000 0.446 118 F N 0.127 120.155 119.950 0.130 0.000 2.520 118 F HA 0.687 5.214 4.527 0.000 0.000 0.322 118 F C 0.389 176.330 175.800 0.234 0.000 1.103 118 F CA -0.314 57.764 58.000 0.130 0.000 0.926 118 F CB 2.978 42.039 39.000 0.102 0.000 1.154 118 F HN 0.394 nan 8.300 nan 0.000 0.453 119 T N 1.871 116.653 114.554 0.381 0.000 2.881 119 T HA 0.167 4.517 4.350 0.000 0.000 0.291 119 T C -1.074 173.816 174.700 0.316 0.000 0.990 119 T CA -0.510 61.792 62.100 0.337 0.000 0.976 119 T CB 1.252 70.243 68.868 0.205 0.000 0.970 119 T HN 0.786 nan 8.240 nan 0.000 0.438 120 C N 4.014 123.550 119.300 0.393 0.000 2.648 120 C HA 0.268 4.728 4.460 0.000 0.000 0.415 120 C C 2.137 177.269 174.990 0.236 0.000 1.366 120 C CA 0.198 59.404 59.018 0.313 0.000 1.756 120 C CB -0.950 27.023 27.740 0.389 0.000 2.549 120 C HN 1.050 nan 8.230 nan 0.000 0.597 121 S N 4.253 120.059 115.700 0.176 0.000 2.527 121 S HA -0.097 4.373 4.470 0.000 0.000 0.222 121 S C 1.484 176.169 174.600 0.140 0.000 0.985 121 S CA 0.629 58.909 58.200 0.133 0.000 0.921 121 S CB -0.441 62.810 63.200 0.086 0.000 0.772 121 S HN 0.949 nan 8.310 nan 0.000 0.529 122 Y N 1.691 121.963 120.300 -0.046 0.000 2.153 122 Y HA -0.065 4.485 4.550 -0.000 0.000 0.289 122 Y C 1.641 177.255 175.900 -0.476 0.000 1.119 122 Y CA 1.338 59.282 58.100 -0.260 0.000 1.116 122 Y CB 0.211 38.532 38.460 -0.232 0.000 1.004 122 Y HN 0.426 nan 8.280 nan 0.000 0.501 123 H N -1.685 117.453 119.070 0.114 0.000 2.916 123 H HA 0.290 4.846 4.556 0.000 0.000 0.262 123 H C 0.981 176.422 175.328 0.189 0.000 1.178 123 H CA 0.382 56.453 56.048 0.037 0.000 1.090 123 H CB 1.026 30.678 29.762 -0.182 0.000 1.657 123 H HN 0.447 nan 8.280 nan 0.000 0.601 124 G N 0.274 109.247 108.800 0.288 0.000 2.148 124 G HA2 -0.297 3.663 3.960 0.000 0.000 0.254 124 G HA3 -0.297 3.663 3.960 0.000 0.000 0.254 124 G C -0.351 174.752 174.900 0.338 0.000 0.981 124 G CA -0.187 45.076 45.100 0.272 0.000 0.670 124 G HN 0.239 nan 8.290 nan 0.000 0.528 125 W N 0.916 122.269 121.300 0.090 0.000 2.417 125 W HA 0.533 5.193 4.660 0.000 0.000 0.332 125 W C 0.638 177.094 176.519 -0.105 0.000 1.413 125 W CA -0.039 57.289 57.345 -0.028 0.000 1.299 125 W CB -0.006 29.479 29.460 0.041 0.000 1.304 125 W HN 0.689 nan 8.180 nan 0.000 0.565 126 A N 5.085 127.833 122.820 -0.121 0.000 2.324 126 A HA 0.825 5.145 4.320 0.000 0.000 0.330 126 A C -1.747 175.630 177.584 -0.345 0.000 1.165 126 A CA -0.531 51.454 52.037 -0.088 0.000 0.813 126 A CB 0.760 19.749 19.000 -0.018 0.000 1.197 126 A HN 0.482 nan 8.150 nan 0.000 0.484 127 Y N 0.578 120.957 120.300 0.133 0.000 2.499 127 Y HA 0.439 4.989 4.550 0.000 0.000 0.347 127 Y C 0.206 176.164 175.900 0.096 0.000 0.987 127 Y CA -1.046 57.119 58.100 0.109 0.000 1.044 127 Y CB 1.645 40.187 38.460 0.137 0.000 1.245 127 Y HN 0.869 nan 8.280 nan 0.000 0.461 128 D N 0.777 121.297 120.400 0.199 0.000 2.414 128 D HA 0.078 4.718 4.640 0.000 0.000 0.251 128 D C 1.071 177.498 176.300 0.212 0.000 1.252 128 D CA -0.441 53.637 54.000 0.130 0.000 0.999 128 D CB 0.595 41.436 40.800 0.069 0.000 1.093 128 D HN 0.629 nan 8.370 nan 0.000 0.515 129 I N -3.855 116.804 120.570 0.148 0.000 3.083 129 I HA 0.089 4.259 4.170 0.000 0.000 0.273 129 I C 1.481 177.829 176.117 0.385 0.000 1.297 129 I CA 0.896 62.360 61.300 0.274 0.000 1.452 129 I CB -0.314 37.763 38.000 0.127 0.000 1.078 129 I HN 0.317 nan 8.210 nan 0.000 0.484 130 A N 1.287 124.231 122.820 0.206 0.000 2.345 130 A HA 0.522 4.842 4.320 0.000 0.000 0.225 130 A C 1.686 179.191 177.584 -0.132 0.000 1.243 130 A CA 0.326 52.445 52.037 0.136 0.000 0.875 130 A CB -0.720 18.333 19.000 0.087 0.000 0.929 130 A HN 0.857 nan 8.150 nan 0.000 0.502 131 G N -0.034 108.574 108.800 -0.320 0.000 2.212 131 G HA2 -0.253 3.707 3.960 0.000 0.000 0.255 131 G HA3 -0.253 3.707 3.960 0.000 0.000 0.255 131 G C -0.029 174.699 174.900 -0.288 0.000 1.062 131 G CA 0.532 45.060 45.100 -0.954 0.000 0.815 131 G HN 0.763 nan 8.290 nan 0.000 0.497 132 K N 0.107 120.521 120.400 0.023 0.000 2.265 132 K HA 0.612 4.932 4.320 0.000 0.000 0.267 132 K C 0.408 177.098 176.600 0.150 0.000 0.994 132 K CA -1.264 55.078 56.287 0.090 0.000 0.860 132 K CB 0.718 33.230 32.500 0.021 0.000 1.099 132 K HN 0.161 nan 8.250 nan 0.000 0.448 133 L N 6.888 128.175 121.223 0.106 0.000 2.678 133 L HA 0.002 4.342 4.340 0.000 0.000 0.276 133 L C 0.518 177.262 176.870 -0.209 0.000 1.142 133 L CA 0.522 55.212 54.840 -0.250 0.000 0.961 133 L CB 0.631 42.609 42.059 -0.135 0.000 1.291 133 L HN 0.646 nan 8.230 nan 0.000 0.476 134 V N 1.525 121.305 119.914 -0.222 0.000 3.307 134 V HA 0.329 4.449 4.120 0.000 0.000 0.253 134 V C 0.731 176.725 176.094 -0.166 0.000 1.149 134 V CA 0.182 62.396 62.300 -0.144 0.000 1.112 134 V CB -0.472 31.304 31.823 -0.078 0.000 0.777 134 V HN 0.844 nan 8.190 nan 0.000 0.464 135 N N -0.405 118.158 118.700 -0.228 0.000 2.367 135 N HA 0.439 5.179 4.740 0.000 0.000 0.278 135 N C -2.100 173.218 175.510 -0.320 0.000 1.117 135 N CA -0.204 52.715 53.050 -0.218 0.000 0.867 135 N CB 3.134 41.534 38.487 -0.145 0.000 1.649 135 N HN 0.014 nan 8.380 nan 0.000 0.479 136 V N 3.877 123.582 119.914 -0.348 0.000 2.380 136 V HA 0.380 4.500 4.120 0.000 0.000 0.286 136 V C -2.199 173.753 176.094 -0.237 0.000 1.015 136 V CA -1.561 60.422 62.300 -0.528 0.000 0.834 136 V CB 1.453 32.794 31.823 -0.804 0.000 1.009 136 V HN 0.594 nan 8.190 nan 0.000 0.428 137 P HA 0.128 nan 4.420 nan 0.000 0.263 137 P C 0.170 177.495 177.300 0.042 0.000 1.175 137 P CA 0.380 63.426 63.100 -0.090 0.000 0.761 137 P CB -0.042 31.691 31.700 0.055 0.000 0.794 138 F N -0.476 119.456 119.950 -0.030 0.000 3.093 138 F HA -0.255 4.272 4.527 0.000 0.000 0.287 138 F C 1.657 177.434 175.800 -0.040 0.000 0.882 138 F CA 0.908 58.882 58.000 -0.044 0.000 1.063 138 F CB -1.889 37.073 39.000 -0.063 0.000 1.097 138 F HN 0.431 nan 8.300 nan 0.000 0.604 139 E N 1.112 121.371 120.200 0.098 0.000 2.077 139 E HA -0.247 4.103 4.350 0.000 0.000 0.193 139 E C 2.415 179.117 176.600 0.170 0.000 0.989 139 E CA 1.773 58.285 56.400 0.187 0.000 0.800 139 E CB 0.029 29.762 29.700 0.055 0.000 0.746 139 E HN 0.628 nan 8.360 nan 0.000 0.452 140 K N 0.692 121.144 120.400 0.087 0.000 2.288 140 K HA -0.132 4.188 4.320 0.000 0.000 0.201 140 K C 1.640 178.272 176.600 0.054 0.000 1.048 140 K CA 1.658 57.984 56.287 0.066 0.000 0.956 140 K CB -0.410 32.110 32.500 0.034 0.000 0.746 140 K HN 0.195 nan 8.250 nan 0.000 0.461 141 E N -0.966 119.269 120.200 0.058 0.000 2.364 141 E HA 0.299 4.649 4.350 0.000 0.000 0.196 141 E C 1.926 178.486 176.600 -0.067 0.000 0.990 141 E CA 0.789 57.201 56.400 0.019 0.000 0.886 141 E CB 0.687 30.426 29.700 0.065 0.000 0.866 141 E HN 0.504 nan 8.360 nan 0.000 0.493 142 A N -0.345 122.398 122.820 -0.129 0.000 2.108 142 A HA 0.323 4.643 4.320 0.000 0.000 0.206 142 A C 0.365 177.595 177.584 -0.591 0.000 1.212 142 A CA 0.118 51.919 52.037 -0.393 0.000 0.843 142 A CB 0.243 18.920 19.000 -0.539 0.000 0.902 142 A HN 0.094 nan 8.150 nan 0.000 0.477 154 D N 5.135 125.075 120.400 -0.767 0.000 2.542 154 D HA 0.354 4.994 4.640 0.000 0.000 0.252 154 D C 0.259 176.121 176.300 -0.730 0.000 1.222 154 D CA -0.411 53.254 54.000 -0.558 0.000 0.895 154 D CB 1.754 42.408 40.800 -0.243 0.000 1.207 154 D HN 0.615 nan 8.370 nan 0.000 0.558 155 K N 1.955 121.957 120.400 -0.663 0.000 2.211 155 K HA -0.112 4.208 4.320 0.000 0.000 0.204 155 K C 1.705 178.188 176.600 -0.196 0.000 1.047 155 K CA 1.193 57.220 56.287 -0.434 0.000 0.935 155 K CB 0.061 32.389 32.500 -0.286 0.000 0.728 155 K HN 0.438 nan 8.250 nan 0.000 0.452 156 A N 1.378 124.087 122.820 -0.185 0.000 2.125 156 A HA -0.189 4.131 4.320 0.000 0.000 0.219 156 A C 1.575 179.088 177.584 -0.118 0.000 1.156 156 A CA 1.418 53.384 52.037 -0.119 0.000 0.671 156 A CB -0.197 18.738 19.000 -0.109 0.000 0.794 156 A HN 0.340 nan 8.150 nan 0.000 0.459 157 E N -2.556 117.542 120.200 -0.170 0.000 2.389 157 E HA -0.016 4.334 4.350 0.000 0.000 0.199 157 E C 0.480 176.871 176.600 -0.348 0.000 0.978 157 E CA -0.062 56.174 56.400 -0.273 0.000 0.912 157 E CB 0.033 29.513 29.700 -0.366 0.000 0.907 157 E HN 0.830 nan 8.360 nan 0.000 0.494 158 W N 1.954 123.199 121.300 -0.092 0.000 3.391 158 W HA 0.262 4.922 4.660 0.000 0.000 0.372 158 W C 0.874 177.514 176.519 0.201 0.000 1.171 158 W CA -0.431 56.961 57.345 0.078 0.000 1.862 158 W CB 0.309 29.851 29.460 0.136 0.000 1.048 158 W HN -0.073 nan 8.180 nan 0.000 0.726 159 G N 1.846 110.784 108.800 0.229 0.000 2.507 159 G HA2 0.357 4.317 3.960 0.000 0.000 0.271 159 G HA3 0.357 4.317 3.960 0.000 0.000 0.271 159 G C -2.137 172.854 174.900 0.152 0.000 1.189 159 G CA -1.095 44.151 45.100 0.242 0.000 0.859 159 G HN -0.230 nan 8.290 nan 0.000 0.542 160 P HA 0.049 nan 4.420 nan 0.000 0.268 160 P C -0.077 177.276 177.300 0.088 0.000 1.208 160 P CA -0.601 62.541 63.100 0.070 0.000 0.777 160 P CB 0.788 32.513 31.700 0.042 0.000 0.875 161 L N 2.634 123.915 121.223 0.097 0.000 2.455 161 L HA 0.036 4.376 4.340 0.000 0.000 0.272 161 L C 0.336 177.411 176.870 0.341 0.000 1.174 161 L CA 0.722 55.633 54.840 0.118 0.000 0.869 161 L CB -0.451 41.570 42.059 -0.064 0.000 1.130 161 L HN 0.259 nan 8.230 nan 0.000 0.474 162 Q N 4.232 124.207 119.800 0.292 0.000 2.243 162 Q HA 0.560 4.900 4.340 0.000 0.000 0.252 162 Q C -0.367 175.826 176.000 0.321 0.000 0.909 162 Q CA -0.350 55.632 55.803 0.299 0.000 0.922 162 Q CB 1.551 30.391 28.738 0.170 0.000 1.215 162 Q HN 0.840 nan 8.270 nan 0.000 0.427 163 A N 2.917 125.789 122.820 0.088 0.000 2.279 163 A HA 0.486 4.806 4.320 0.000 0.000 0.303 163 A C -0.083 177.440 177.584 -0.102 0.000 1.108 163 A CA -0.578 51.341 52.037 -0.197 0.000 0.830 163 A CB 0.594 19.151 19.000 -0.739 0.000 1.106 163 A HN 0.675 nan 8.150 nan 0.000 0.493 164 R N 0.081 120.487 120.500 -0.158 0.000 2.442 164 R HA 0.385 4.725 4.340 0.000 0.000 0.291 164 R C -1.119 175.195 176.300 0.023 0.000 1.069 164 R CA -0.048 56.013 56.100 -0.065 0.000 1.022 164 R CB 0.626 30.845 30.300 -0.135 0.000 0.976 164 R HN 0.384 nan 8.270 nan 0.000 0.443 165 V N 3.069 123.085 119.914 0.170 0.000 2.378 165 V HA 0.508 4.628 4.120 0.000 0.000 0.288 165 V C 0.067 176.327 176.094 0.278 0.000 1.016 165 V CA -0.552 61.880 62.300 0.219 0.000 0.840 165 V CB 1.309 33.196 31.823 0.107 0.000 0.994 165 V HN 0.956 nan 8.190 nan 0.000 0.431 166 A N 3.959 126.988 122.820 0.349 0.000 2.312 166 A HA 0.995 5.315 4.320 0.000 0.000 0.310 166 A C -0.118 177.528 177.584 0.103 0.000 1.139 166 A CA -0.631 51.452 52.037 0.075 0.000 0.886 166 A CB 1.818 20.577 19.000 -0.401 0.000 1.350 166 A HN 0.648 nan 8.150 nan 0.000 0.479 167 T N -0.013 114.567 114.554 0.043 0.000 3.172 167 T HA 0.395 4.745 4.350 0.000 0.000 0.320 167 T C -1.967 172.785 174.700 0.088 0.000 1.085 167 T CA -0.043 62.109 62.100 0.085 0.000 1.052 167 T CB 0.794 69.662 68.868 0.000 0.000 1.107 167 T HN 0.494 nan 8.240 nan 0.000 0.458 168 Y N 3.977 124.309 120.300 0.054 0.000 2.478 168 Y HA 0.369 4.919 4.550 0.000 0.000 0.329 168 Y C 0.405 176.309 175.900 0.007 0.000 0.967 168 Y CA -0.640 57.459 58.100 -0.001 0.000 1.255 168 Y CB 0.334 38.777 38.460 -0.027 0.000 1.103 168 Y HN 0.660 nan 8.280 nan 0.000 0.497 169 K N 4.948 125.102 120.400 -0.410 0.000 4.007 169 K HA -0.274 4.046 4.320 0.000 0.000 0.279 169 K C 0.942 177.440 176.600 -0.171 0.000 0.919 169 K CA 0.977 57.062 56.287 -0.336 0.000 0.800 169 K CB -1.548 30.661 32.500 -0.485 0.000 1.572 169 K HN 1.230 nan 8.250 nan 0.000 0.443 170 G N -0.093 108.568 108.800 -0.231 0.000 2.420 170 G HA2 -0.321 3.639 3.960 0.000 0.000 0.221 170 G HA3 -0.321 3.639 3.960 0.000 0.000 0.221 170 G C 0.215 174.723 174.900 -0.654 0.000 1.117 170 G CA 0.073 44.834 45.100 -0.565 0.000 0.657 170 G HN 0.287 nan 8.290 nan 0.000 0.512 171 L N 1.999 123.113 121.223 -0.183 0.000 2.410 171 L HA 0.468 4.808 4.340 0.000 0.000 0.273 171 L C 0.395 177.265 176.870 0.000 0.000 1.144 171 L CA -0.469 54.349 54.840 -0.036 0.000 0.863 171 L CB 1.378 43.529 42.059 0.153 0.000 1.140 171 L HN 0.071 nan 8.230 nan 0.000 0.463 172 V N 4.743 124.591 119.914 -0.109 0.000 2.370 172 V HA 0.357 4.477 4.120 0.000 0.000 0.279 172 V C -0.086 175.941 176.094 -0.111 0.000 1.029 172 V CA -0.318 61.963 62.300 -0.032 0.000 0.870 172 V CB 0.989 32.788 31.823 -0.041 0.000 0.984 172 V HN 0.371 nan 8.190 nan 0.000 0.451 173 F N 2.397 122.403 119.950 0.092 0.000 2.541 173 F HA 0.881 5.408 4.527 0.000 0.000 0.331 173 F C 0.450 176.409 175.800 0.266 0.000 1.057 173 F CA -0.537 57.577 58.000 0.191 0.000 0.975 173 F CB 1.961 41.111 39.000 0.249 0.000 1.246 173 F HN 0.559 nan 8.300 nan 0.000 0.484 174 A N 1.753 124.800 122.820 0.378 0.000 2.515 174 A HA 0.684 5.004 4.320 0.000 0.000 0.298 174 A C -1.695 175.628 177.584 -0.435 0.000 1.059 174 A CA -0.627 51.399 52.037 -0.019 0.000 0.698 174 A CB 1.799 20.648 19.000 -0.251 0.000 1.289 174 A HN 0.637 nan 8.150 nan 0.000 0.404 175 N N 0.751 118.937 118.700 -0.856 0.000 2.397 175 N HA 0.221 4.961 4.740 0.000 0.000 0.291 175 N C -0.315 174.851 175.510 -0.572 0.000 1.065 175 N CA -0.526 51.935 53.050 -0.983 0.000 0.884 175 N CB 1.152 38.500 38.487 -1.900 0.000 1.551 175 N HN 0.743 nan 8.380 nan 0.000 0.487 176 W N 0.522 121.665 121.300 -0.261 0.000 2.465 176 W HA 0.019 4.679 4.660 0.000 0.000 0.268 176 W C 0.559 177.001 176.519 -0.128 0.000 1.242 176 W CA -0.202 57.055 57.345 -0.148 0.000 1.248 176 W CB 0.369 29.779 29.460 -0.084 0.000 1.118 176 W HN 0.432 nan 8.180 nan 0.000 0.587 177 D N -0.024 120.404 120.400 0.046 0.000 2.317 177 D HA 0.072 4.712 4.640 0.000 0.000 0.234 177 D C 1.203 177.487 176.300 -0.026 0.000 1.112 177 D CA -0.165 53.872 54.000 0.061 0.000 0.840 177 D CB 1.782 42.684 40.800 0.170 0.000 1.078 177 D HN -0.036 nan 8.370 nan 0.000 0.486 178 V N 2.195 122.119 119.914 0.016 0.000 2.759 178 V HA -0.108 4.012 4.120 0.000 0.000 0.256 178 V C 1.571 177.656 176.094 -0.015 0.000 1.080 178 V CA 1.018 63.317 62.300 -0.001 0.000 1.101 178 V CB -0.392 31.443 31.823 0.020 0.000 0.698 178 V HN 0.434 nan 8.190 nan 0.000 0.477 179 Q N 0.573 120.382 119.800 0.015 0.000 2.425 179 Q HA 0.416 4.756 4.340 0.000 0.000 0.204 179 Q C 1.198 177.026 176.000 -0.287 0.000 0.933 179 Q CA 0.705 56.513 55.803 0.008 0.000 0.939 179 Q CB 0.374 29.227 28.738 0.192 0.000 1.044 179 Q HN 0.789 nan 8.270 nan 0.000 0.513 180 A N 2.509 125.046 122.820 -0.472 0.000 2.346 180 A HA 0.374 4.694 4.320 0.000 0.000 0.252 180 A C -2.121 175.083 177.584 -0.632 0.000 1.089 180 A CA -0.912 50.487 52.037 -1.063 0.000 0.797 180 A CB -0.387 18.276 19.000 -0.562 0.000 1.047 180 A HN -0.026 nan 8.150 nan 0.000 0.494 181 P HA 0.180 nan 4.420 nan 0.000 0.274 181 P C -0.655 176.738 177.300 0.154 0.000 1.231 181 P CA -0.431 62.543 63.100 -0.210 0.000 0.790 181 P CB 0.439 32.009 31.700 -0.216 0.000 0.951 182 D N 1.770 122.223 120.400 0.088 0.000 2.371 182 D HA -0.034 4.606 4.640 0.000 0.000 0.242 182 D C 1.120 177.277 176.300 -0.238 0.000 1.218 182 D CA -0.439 53.600 54.000 0.066 0.000 0.945 182 D CB 0.642 41.428 40.800 -0.022 0.000 1.137 182 D HN 0.106 nan 8.370 nan 0.000 0.464 183 L N 0.380 121.122 121.223 -0.801 0.000 2.042 183 L HA -0.212 4.128 4.340 0.000 0.000 0.210 183 L C 2.170 178.791 176.870 -0.415 0.000 1.076 183 L CA 1.777 55.994 54.840 -1.038 0.000 0.749 183 L CB -0.701 40.584 42.059 -1.290 0.000 0.893 183 L HN 0.342 nan 8.230 nan 0.000 0.432 184 E N -0.536 119.508 120.200 -0.259 0.000 2.038 184 E HA -0.206 4.144 4.350 0.000 0.000 0.195 184 E C 2.090 178.647 176.600 -0.072 0.000 1.000 184 E CA 2.079 58.402 56.400 -0.128 0.000 0.803 184 E CB -1.039 28.626 29.700 -0.059 0.000 0.750 184 E HN 0.536 nan 8.360 nan 0.000 0.448 185 T N 0.986 115.505 114.554 -0.059 0.000 2.746 185 T HA -0.185 4.165 4.350 0.000 0.000 0.267 185 T C 1.791 176.509 174.700 0.030 0.000 1.039 185 T CA 1.398 63.470 62.100 -0.046 0.000 1.142 185 T CB -0.576 68.233 68.868 -0.099 0.000 0.866 185 T HN 0.211 nan 8.240 nan 0.000 0.444 186 Y N 1.762 122.045 120.300 -0.027 0.000 2.128 186 Y HA -0.124 4.426 4.550 0.000 0.000 0.284 186 Y C 2.032 178.137 175.900 0.341 0.000 1.154 186 Y CA 1.261 59.515 58.100 0.257 0.000 1.149 186 Y CB -0.449 38.119 38.460 0.180 0.000 0.976 186 Y HN 0.120 nan 8.280 nan 0.000 0.505 187 L N -0.780 120.520 121.223 0.128 0.000 2.109 187 L HA 0.012 4.352 4.340 0.000 0.000 0.207 187 L C 2.086 179.011 176.870 0.092 0.000 1.086 187 L CA 0.725 55.543 54.840 -0.035 0.000 0.760 187 L CB -1.325 40.560 42.059 -0.291 0.000 0.910 187 L HN 0.542 nan 8.230 nan 0.000 0.437 188 G N 1.426 110.277 108.800 0.085 0.000 2.611 188 G HA2 -0.438 3.522 3.960 0.000 0.000 0.301 188 G HA3 -0.438 3.522 3.960 0.000 0.000 0.301 188 G C 0.531 175.504 174.900 0.122 0.000 1.233 188 G CA 0.516 45.689 45.100 0.122 0.000 0.993 188 G HN 0.536 nan 8.290 nan 0.000 0.553 189 D N 1.548 122.073 120.400 0.209 0.000 2.336 189 D HA 0.382 5.022 4.640 0.000 0.000 0.229 189 D C 2.035 178.473 176.300 0.229 0.000 1.061 189 D CA 1.413 55.543 54.000 0.216 0.000 0.875 189 D CB -0.378 40.585 40.800 0.273 0.000 0.904 189 D HN 0.918 nan 8.370 nan 0.000 0.525 190 A N 0.728 123.705 122.820 0.261 0.000 2.119 190 A HA -0.012 4.308 4.320 0.000 0.000 0.216 190 A C 2.265 179.872 177.584 0.038 0.000 1.152 190 A CA 0.192 52.323 52.037 0.157 0.000 0.708 190 A CB -0.382 18.805 19.000 0.311 0.000 0.805 190 A HN 0.107 nan 8.150 nan 0.000 0.460 191 R N -0.080 120.391 120.500 -0.047 0.000 2.083 191 R HA -0.124 4.216 4.340 0.000 0.000 0.237 191 R C -0.800 175.473 176.300 -0.046 0.000 1.137 191 R CA 1.851 57.877 56.100 -0.123 0.000 0.951 191 R CB -1.473 28.746 30.300 -0.135 0.000 0.851 191 R HN 0.356 nan 8.270 nan 0.000 0.434 192 P HA -0.178 nan 4.420 nan 0.000 0.218 192 P C 0.439 177.487 177.300 -0.419 0.000 1.146 192 P CA 1.415 64.310 63.100 -0.342 0.000 0.813 192 P CB -0.032 31.337 31.700 -0.552 0.000 0.778 193 Y N -2.186 117.995 120.300 -0.197 0.000 2.420 193 Y HA 0.068 4.618 4.550 0.000 0.000 0.292 193 Y C 2.366 178.301 175.900 0.058 0.000 1.119 193 Y CA 0.635 58.634 58.100 -0.169 0.000 1.229 193 Y CB -0.803 37.475 38.460 -0.303 0.000 1.026 193 Y HN -0.120 nan 8.280 nan 0.000 0.554 194 M N -0.423 119.320 119.600 0.239 0.000 2.288 194 M HA -0.140 4.340 4.480 0.000 0.000 0.266 194 M C 1.138 177.561 176.300 0.206 0.000 1.072 194 M CA 1.209 56.682 55.300 0.289 0.000 1.132 194 M CB -0.139 32.606 32.600 0.242 0.000 1.386 194 M HN 0.099 nan 8.290 nan 0.000 0.432 195 D N 0.534 121.030 120.400 0.159 0.000 2.117 195 D HA -0.129 4.511 4.640 0.000 0.000 0.197 195 D C 2.128 178.459 176.300 0.051 0.000 0.987 195 D CA 1.198 55.254 54.000 0.092 0.000 0.829 195 D CB -0.543 40.277 40.800 0.033 0.000 0.961 195 D HN 0.120 nan 8.370 nan 0.000 0.460 196 V N 0.853 120.792 119.914 0.043 0.000 2.363 196 V HA -0.294 3.826 4.120 0.000 0.000 0.254 196 V C 2.299 178.510 176.094 0.196 0.000 1.074 196 V CA 1.854 64.191 62.300 0.062 0.000 1.069 196 V CB -0.395 31.488 31.823 0.101 0.000 0.659 196 V HN 0.279 nan 8.190 nan 0.000 0.455 197 M N -1.907 117.849 119.600 0.260 0.000 2.534 197 M HA 0.185 4.665 4.480 0.000 0.000 0.263 197 M C 1.470 177.864 176.300 0.155 0.000 1.152 197 M CA 1.210 56.705 55.300 0.325 0.000 1.145 197 M CB 0.429 33.156 32.600 0.211 0.000 1.333 197 M HN 0.251 nan 8.290 nan 0.000 0.477 198 L N -1.013 120.258 121.223 0.079 0.000 2.858 198 L HA 0.237 4.577 4.340 0.000 0.000 0.251 198 L C -0.246 176.626 176.870 0.003 0.000 1.149 198 L CA -0.016 54.844 54.840 0.034 0.000 0.955 198 L CB 0.624 42.699 42.059 0.026 0.000 1.289 198 L HN 0.066 nan 8.230 nan 0.000 0.542 199 D N -0.165 120.237 120.400 0.003 0.000 2.945 199 D HA 0.186 4.826 4.640 0.000 0.000 0.340 199 D C 0.969 177.248 176.300 -0.036 0.000 1.240 199 D CA 0.019 54.005 54.000 -0.024 0.000 0.749 199 D CB 0.473 41.264 40.800 -0.015 0.000 1.217 199 D HN -0.054 nan 8.370 nan 0.000 0.514 200 R N -0.735 119.742 120.500 -0.038 0.000 2.344 200 R HA 0.228 4.568 4.340 0.000 0.000 0.209 200 R C 0.206 176.471 176.300 -0.058 0.000 0.886 200 R CA 0.372 56.428 56.100 -0.074 0.000 1.040 200 R CB 0.918 31.164 30.300 -0.091 0.000 1.114 200 R HN 0.236 nan 8.270 nan 0.000 0.547 201 T N -2.025 112.511 114.554 -0.031 0.000 2.916 201 T HA 0.266 4.616 4.350 0.000 0.000 0.305 201 T C -2.381 172.303 174.700 -0.028 0.000 1.119 201 T CA -1.790 60.295 62.100 -0.025 0.000 1.008 201 T CB 2.504 71.373 68.868 0.001 0.000 1.129 201 T HN -0.266 nan 8.240 nan 0.000 0.480 202 P HA -0.059 nan 4.420 nan 0.000 0.219 202 P C 1.408 178.694 177.300 -0.024 0.000 1.146 202 P CA 1.005 64.085 63.100 -0.033 0.000 0.808 202 P CB -0.264 31.417 31.700 -0.031 0.000 0.779 203 A N -0.526 122.286 122.820 -0.013 0.000 2.119 203 A HA 0.365 4.685 4.320 0.000 0.000 0.217 203 A C 1.313 178.896 177.584 -0.001 0.000 1.153 203 A CA 0.988 53.022 52.037 -0.005 0.000 0.692 203 A CB -1.246 17.756 19.000 0.003 0.000 0.799 203 A HN 0.404 nan 8.150 nan 0.000 0.458 204 G N -1.173 107.626 108.800 -0.002 0.000 2.750 204 G HA2 -0.031 3.929 3.960 0.000 0.000 0.228 204 G HA3 -0.031 3.929 3.960 0.000 0.000 0.228 204 G C 0.143 175.058 174.900 0.024 0.000 1.367 204 G CA 0.051 45.157 45.100 0.010 0.000 0.871 204 G HN 1.457 nan 8.290 nan 0.000 0.560 205 T N -2.913 111.678 114.554 0.060 0.000 2.902 205 T HA 0.725 5.075 4.350 0.000 0.000 0.280 205 T C -0.043 174.590 174.700 -0.111 0.000 0.992 205 T CA -0.081 62.017 62.100 -0.004 0.000 1.015 205 T CB 2.120 70.991 68.868 0.006 0.000 1.044 205 T HN 1.954 nan 8.240 nan 0.000 0.520 206 V N 0.167 119.916 119.914 -0.275 0.000 2.841 206 V HA 0.727 4.847 4.120 0.000 0.000 0.310 206 V C -0.507 175.308 176.094 -0.465 0.000 1.090 206 V CA -0.986 61.067 62.300 -0.412 0.000 0.930 206 V CB 1.750 33.460 31.823 -0.187 0.000 1.014 206 V HN 1.403 nan 8.190 nan 0.000 0.425 207 A N 6.685 129.169 122.820 -0.561 0.000 2.320 207 A HA 0.644 4.964 4.320 0.000 0.000 0.287 207 A C 0.025 177.524 177.584 -0.141 0.000 1.181 207 A CA -0.415 51.449 52.037 -0.288 0.000 0.831 207 A CB -0.037 18.733 19.000 -0.383 0.000 1.102 207 A HN 0.818 nan 8.150 nan 0.000 0.513 208 I N 2.529 123.076 120.570 -0.038 0.000 2.775 208 I HA 0.032 4.202 4.170 0.000 0.000 0.290 208 I C 1.517 177.671 176.117 0.062 0.000 1.203 208 I CA 0.293 61.599 61.300 0.011 0.000 1.433 208 I CB 0.210 38.236 38.000 0.043 0.000 1.354 208 I HN 0.766 nan 8.210 nan 0.000 0.579 209 G N 3.913 112.739 108.800 0.044 0.000 2.614 209 G HA2 0.422 4.382 3.960 0.000 0.000 0.239 209 G HA3 0.422 4.382 3.960 0.000 0.000 0.239 209 G C 0.316 175.268 174.900 0.087 0.000 1.240 209 G CA 0.292 45.432 45.100 0.067 0.000 0.842 209 G HN 1.232 nan 8.290 nan 0.000 0.584 210 G N -0.379 108.469 108.800 0.080 0.000 3.409 210 G HA2 0.171 4.131 3.960 0.000 0.000 0.686 210 G HA3 0.171 4.131 3.960 0.000 0.000 0.686 210 G C -0.433 174.529 174.900 0.103 0.000 1.017 210 G CA 0.082 45.220 45.100 0.064 0.000 0.854 210 G HN 1.174 nan 8.290 nan 0.000 0.508 211 M N 2.780 122.399 119.600 0.031 0.000 2.078 211 M HA 0.517 4.997 4.480 0.000 0.000 0.320 211 M C 0.354 176.648 176.300 -0.009 0.000 0.969 211 M CA -0.695 54.628 55.300 0.039 0.000 0.929 211 M CB 0.875 33.420 32.600 -0.092 0.000 1.504 211 M HN 0.611 nan 8.290 nan 0.000 0.419 212 Q N 4.021 123.893 119.800 0.119 0.000 2.332 212 Q HA 0.294 4.634 4.340 0.000 0.000 0.263 212 Q C -1.098 174.986 176.000 0.140 0.000 0.979 212 Q CA 0.370 56.284 55.803 0.184 0.000 0.885 212 Q CB 0.970 29.929 28.738 0.368 0.000 1.218 212 Q HN 0.523 nan 8.270 nan 0.000 0.405 213 K N 2.672 123.124 120.400 0.086 0.000 2.426 213 K HA 0.527 4.847 4.320 0.000 0.000 0.254 213 K C -1.399 175.427 176.600 0.377 0.000 0.936 213 K CA -0.575 55.692 56.287 -0.033 0.000 0.801 213 K CB 1.343 33.546 32.500 -0.496 0.000 1.139 213 K HN 0.610 nan 8.250 nan 0.000 0.424 214 W N 0.053 121.446 121.300 0.156 0.000 3.040 214 W HA 0.690 5.350 4.660 -0.000 0.000 0.344 214 W C -1.609 175.051 176.519 0.237 0.000 1.201 214 W CA -1.191 56.258 57.345 0.174 0.000 1.119 214 W CB 0.517 30.070 29.460 0.154 0.000 1.478 214 W HN 0.066 nan 8.180 nan 0.000 0.586 215 V N 2.942 123.085 119.914 0.383 0.000 2.417 215 V HA 0.443 4.563 4.120 0.000 0.000 0.291 215 V C -0.180 176.088 176.094 0.290 0.000 1.024 215 V CA -0.849 61.599 62.300 0.247 0.000 0.861 215 V CB 0.990 32.932 31.823 0.198 0.000 0.985 215 V HN 0.489 nan 8.190 nan 0.000 0.436 216 I N 6.819 127.529 120.570 0.234 0.000 2.406 216 I HA 0.387 4.557 4.170 0.000 0.000 0.290 216 I C -2.326 173.908 176.117 0.194 0.000 0.999 216 I CA -2.130 59.331 61.300 0.269 0.000 1.124 216 I CB 2.790 41.011 38.000 0.367 0.000 1.289 216 I HN 0.415 nan 8.210 nan 0.000 0.441 217 P HA 0.110 nan 4.420 nan 0.000 0.244 217 P C -0.666 176.711 177.300 0.128 0.000 1.769 217 P CA -0.039 63.133 63.100 0.120 0.000 1.102 217 P CB -0.286 31.472 31.700 0.096 0.000 1.937 218 C N 0.818 120.197 119.300 0.132 0.000 3.292 218 C HA 0.442 4.902 4.460 0.000 0.000 0.338 218 C C -0.540 174.508 174.990 0.098 0.000 1.323 218 C CA -1.119 57.985 59.018 0.143 0.000 1.232 218 C CB 1.100 28.958 27.740 0.197 0.000 1.517 218 C HN 0.388 nan 8.230 nan 0.000 0.470 219 N N 1.601 120.362 118.700 0.101 0.000 2.518 219 N HA 0.087 4.827 4.740 0.000 0.000 0.266 219 N C 1.255 176.643 175.510 -0.203 0.000 1.196 219 N CA 0.434 53.447 53.050 -0.061 0.000 0.947 219 N CB 0.697 39.039 38.487 -0.241 0.000 1.098 219 N HN 0.997 nan 8.380 nan 0.000 0.450 220 W N 4.794 125.999 121.300 -0.159 0.000 2.374 220 W HA -0.084 4.576 4.660 -0.000 0.000 0.288 220 W C 0.832 177.093 176.519 -0.430 0.000 1.218 220 W CA 0.354 57.548 57.345 -0.251 0.000 1.245 220 W CB -0.421 29.039 29.460 -0.001 0.000 1.126 220 W HN 0.519 nan 8.180 nan 0.000 0.545 221 K N 0.405 120.044 120.400 -1.267 0.000 2.147 221 K HA -0.121 4.199 4.320 0.000 0.000 0.205 221 K C 1.925 178.053 176.600 -0.786 0.000 1.049 221 K CA 1.728 57.246 56.287 -1.282 0.000 0.936 221 K CB -0.666 31.089 32.500 -1.242 0.000 0.722 221 K HN 0.131 nan 8.250 nan 0.000 0.446 222 F N 0.848 120.366 119.950 -0.720 0.000 2.134 222 F HA -0.247 4.280 4.527 0.000 0.000 0.299 222 F C 2.558 177.673 175.800 -1.141 0.000 1.097 222 F CA 0.858 58.316 58.000 -0.903 0.000 1.264 222 F CB -0.215 38.090 39.000 -1.158 0.000 1.001 222 F HN 0.071 nan 8.300 nan 0.000 0.479 223 A N 0.029 122.058 122.820 -1.318 0.000 1.872 223 A HA 0.006 4.326 4.320 0.000 0.000 0.214 223 A C 2.329 179.440 177.584 -0.788 0.000 1.187 223 A CA 1.349 52.462 52.037 -1.540 0.000 0.614 223 A CB -1.229 16.317 19.000 -2.423 0.000 0.826 223 A HN 0.286 nan 8.150 nan 0.000 0.442 224 A N -0.461 121.948 122.820 -0.684 0.000 1.933 224 A HA -0.195 4.125 4.320 0.000 0.000 0.218 224 A C 2.052 179.634 177.584 -0.003 0.000 1.175 224 A CA 1.789 53.765 52.037 -0.101 0.000 0.628 224 A CB -0.494 18.590 19.000 0.139 0.000 0.814 224 A HN 0.633 nan 8.150 nan 0.000 0.444 225 E N -0.606 119.496 120.200 -0.163 0.000 2.072 225 E HA -0.241 4.109 4.350 0.000 0.000 0.191 225 E C 2.211 178.822 176.600 0.018 0.000 0.985 225 E CA 1.238 57.581 56.400 -0.095 0.000 0.801 225 E CB -0.179 29.458 29.700 -0.105 0.000 0.750 225 E HN 0.774 nan 8.360 nan 0.000 0.452 226 Q N -0.674 119.154 119.800 0.045 0.000 2.135 226 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 226 Q C 1.631 177.606 176.000 -0.042 0.000 0.981 226 Q CA 1.423 57.252 55.803 0.043 0.000 0.856 226 Q CB -0.043 28.796 28.738 0.168 0.000 0.902 226 Q HN 0.254 nan 8.270 nan 0.000 0.425 227 F N -1.446 118.519 119.950 0.026 0.000 2.743 227 F HA -0.018 4.510 4.527 0.000 0.000 0.297 227 F C 2.191 178.086 175.800 0.158 0.000 1.131 227 F CA 0.154 58.198 58.000 0.074 0.000 1.426 227 F CB -0.153 38.995 39.000 0.246 0.000 1.116 227 F HN 0.271 nan 8.300 nan 0.000 0.583 228 C N -1.911 117.543 119.300 0.258 0.000 2.519 228 C HA 0.125 4.585 4.460 0.000 0.000 0.281 228 C C 2.592 177.726 174.990 0.241 0.000 1.331 228 C CA 1.221 60.383 59.018 0.239 0.000 1.725 228 C CB -0.592 27.237 27.740 0.149 0.000 2.079 228 C HN 0.354 nan 8.230 nan 0.000 0.496 229 S N -1.265 114.509 115.700 0.123 0.000 2.679 229 S HA 0.187 4.657 4.470 0.000 0.000 0.258 229 S C -0.413 174.221 174.600 0.057 0.000 1.068 229 S CA -0.033 58.236 58.200 0.115 0.000 1.115 229 S CB -0.116 63.117 63.200 0.055 0.000 1.078 229 S HN 0.636 nan 8.310 nan 0.000 0.603 230 D N 1.578 121.901 120.400 -0.129 0.000 2.505 230 D HA 0.336 4.976 4.640 0.000 0.000 0.242 230 D C 0.361 176.668 176.300 0.012 0.000 1.136 230 D CA -0.189 53.809 54.000 -0.004 0.000 0.954 230 D CB 0.881 41.692 40.800 0.018 0.000 1.002 230 D HN 0.166 nan 8.370 nan 0.000 0.512 231 M N 2.819 122.514 119.600 0.159 0.000 2.492 231 M HA 0.136 4.616 4.480 0.000 0.000 0.255 231 M C 1.151 177.667 176.300 0.360 0.000 1.139 231 M CA 0.464 55.903 55.300 0.232 0.000 1.096 231 M CB -0.133 32.571 32.600 0.173 0.000 1.360 231 M HN 0.465 nan 8.290 nan 0.000 0.480 232 Y N 0.372 120.793 120.300 0.201 0.000 2.193 232 Y HA -0.378 4.172 4.550 0.000 0.000 0.285 232 Y C 2.522 178.352 175.900 -0.116 0.000 1.166 232 Y CA 2.118 60.149 58.100 -0.114 0.000 1.181 232 Y CB -0.175 38.260 38.460 -0.041 0.000 0.976 232 Y HN 0.546 nan 8.280 nan 0.000 0.520 233 H N -1.169 117.835 119.070 -0.109 0.000 2.462 233 H HA 0.008 4.564 4.556 0.000 0.000 0.292 233 H C 1.964 177.213 175.328 -0.132 0.000 1.049 233 H CA 1.176 57.093 56.048 -0.218 0.000 1.334 233 H CB -0.649 29.016 29.762 -0.161 0.000 1.404 233 H HN 0.414 nan 8.280 nan 0.000 0.544 234 A N 1.014 123.413 122.820 -0.702 0.000 2.021 234 A HA 0.155 4.475 4.320 0.000 0.000 0.216 234 A C 2.648 180.228 177.584 -0.007 0.000 1.163 234 A CA 0.840 52.705 52.037 -0.286 0.000 0.676 234 A CB -0.747 18.179 19.000 -0.124 0.000 0.818 234 A HN 0.563 nan 8.150 nan 0.000 0.453 235 G N -1.033 107.764 108.800 -0.004 0.000 2.838 235 G HA2 0.197 4.157 3.960 0.000 0.000 0.210 235 G HA3 0.197 4.157 3.960 0.000 0.000 0.210 235 G C 1.254 176.062 174.900 -0.153 0.000 1.153 235 G CA 1.437 46.555 45.100 0.030 0.000 0.778 235 G HN 0.602 nan 8.290 nan 0.000 0.539 236 T N -1.766 112.623 114.554 -0.274 0.000 3.074 236 T HA 0.140 4.490 4.350 0.000 0.000 0.182 236 T C 2.152 176.726 174.700 -0.210 0.000 0.747 236 T CA 1.813 63.740 62.100 -0.289 0.000 1.884 236 T CB -0.140 68.435 68.868 -0.490 0.000 2.388 236 T HN 0.094 nan 8.240 nan 0.000 0.421 237 T N -1.990 112.422 114.554 -0.237 0.000 2.978 237 T HA 0.180 4.530 4.350 0.000 0.000 0.248 237 T C 2.075 176.653 174.700 -0.204 0.000 1.018 237 T CA 0.695 62.680 62.100 -0.190 0.000 1.026 237 T CB -0.853 67.909 68.868 -0.177 0.000 1.032 237 T HN 0.361 nan 8.240 nan 0.000 0.485 238 T N 1.678 116.078 114.554 -0.256 0.000 2.684 238 T HA -0.111 4.239 4.350 0.000 0.000 0.267 238 T C 1.154 175.602 174.700 -0.421 0.000 1.036 238 T CA 1.412 63.301 62.100 -0.351 0.000 1.148 238 T CB -0.384 68.256 68.868 -0.379 0.000 0.863 238 T HN 0.493 nan 8.240 nan 0.000 0.436 239 H N 0.541 119.497 119.070 -0.191 0.000 2.507 239 H HA 0.370 4.926 4.556 0.000 0.000 0.294 239 H C 1.726 176.862 175.328 -0.319 0.000 1.064 239 H CA -0.240 55.606 56.048 -0.337 0.000 1.138 239 H CB -0.349 29.166 29.762 -0.412 0.000 1.515 239 H HN 0.298 nan 8.280 nan 0.000 0.547 240 L N 0.584 121.727 121.223 -0.133 0.000 2.013 240 L HA -0.241 4.099 4.340 0.000 0.000 0.212 240 L C 2.486 179.278 176.870 -0.129 0.000 1.073 240 L CA 1.991 56.763 54.840 -0.114 0.000 0.753 240 L CB -0.440 41.558 42.059 -0.103 0.000 0.890 240 L HN 0.296 nan 8.230 nan 0.000 0.432 241 S N -0.635 114.977 115.700 -0.147 0.000 2.436 241 S HA -0.036 4.434 4.470 0.000 0.000 0.228 241 S C 2.040 176.518 174.600 -0.204 0.000 1.014 241 S CA 0.584 58.698 58.200 -0.142 0.000 0.950 241 S CB -0.624 62.506 63.200 -0.117 0.000 0.784 241 S HN 0.420 nan 8.310 nan 0.000 0.504 242 G N 2.237 110.817 108.800 -0.366 0.000 2.402 242 G HA2 -0.028 3.932 3.960 0.000 0.000 0.216 242 G HA3 -0.028 3.932 3.960 0.000 0.000 0.216 242 G C 1.379 176.004 174.900 -0.459 0.000 1.162 242 G CA 0.933 45.603 45.100 -0.717 0.000 0.777 242 G HN 0.567 nan 8.290 nan 0.000 0.539 243 I N -0.038 120.348 120.570 -0.305 0.000 2.202 243 I HA -0.084 4.086 4.170 0.000 0.000 0.242 243 I C 2.550 178.642 176.117 -0.042 0.000 1.091 243 I CA 0.461 61.727 61.300 -0.057 0.000 1.368 243 I CB -0.305 37.682 38.000 -0.022 0.000 1.058 243 I HN 0.114 nan 8.210 nan 0.000 0.410 244 L N 1.332 122.511 121.223 -0.073 0.000 2.129 244 L HA -0.212 4.128 4.340 0.000 0.000 0.212 244 L C 2.543 179.390 176.870 -0.039 0.000 1.087 244 L CA 2.055 56.864 54.840 -0.051 0.000 0.757 244 L CB -0.666 41.356 42.059 -0.062 0.000 0.896 244 L HN 0.225 nan 8.230 nan 0.000 0.434 245 A N -1.006 121.784 122.820 -0.050 0.000 1.930 245 A HA -0.032 4.288 4.320 0.000 0.000 0.217 245 A C 2.317 179.902 177.584 0.003 0.000 1.175 245 A CA 1.440 53.460 52.037 -0.028 0.000 0.627 245 A CB -1.333 17.645 19.000 -0.037 0.000 0.815 245 A HN 0.507 nan 8.150 nan 0.000 0.443 246 G N 0.576 109.390 108.800 0.024 0.000 2.394 246 G HA2 0.103 4.063 3.960 0.000 0.000 0.214 246 G HA3 0.103 4.063 3.960 0.000 0.000 0.214 246 G C 0.923 175.838 174.900 0.024 0.000 1.176 246 G CA 0.678 45.804 45.100 0.043 0.000 0.786 246 G HN 0.776 nan 8.290 nan 0.000 0.533 247 I N 0.047 120.625 120.570 0.014 0.000 2.892 247 I HA 0.300 4.470 4.170 0.000 0.000 0.287 247 I C -2.252 173.867 176.117 0.004 0.000 1.205 247 I CA -1.830 59.474 61.300 0.007 0.000 1.409 247 I CB 0.001 38.002 38.000 0.002 0.000 1.367 247 I HN -0.115 nan 8.210 nan 0.000 0.597 248 P HA 0.032 nan 4.420 nan 0.000 0.266 248 P C -2.065 175.234 177.300 -0.002 0.000 1.186 248 P CA -0.633 62.469 63.100 0.003 0.000 0.767 248 P CB -0.259 31.443 31.700 0.003 0.000 0.820 249 P HA -0.161 nan 4.420 nan 0.000 0.222 249 P C 0.682 177.978 177.300 -0.006 0.000 1.142 249 P CA 1.431 64.527 63.100 -0.006 0.000 0.788 249 P CB 0.158 31.855 31.700 -0.005 0.000 0.767 250 E N -2.353 117.844 120.200 -0.004 0.000 2.460 250 E HA 0.165 4.515 4.350 0.000 0.000 0.200 250 E C 0.743 177.340 176.600 -0.005 0.000 1.011 250 E CA -0.062 56.336 56.400 -0.004 0.000 0.912 250 E CB -0.082 29.617 29.700 -0.003 0.000 0.953 250 E HN 0.205 nan 8.360 nan 0.000 0.494 251 M N 2.357 121.954 119.600 -0.005 0.000 2.180 251 M HA 0.088 4.568 4.480 0.000 0.000 0.358 251 M C -0.924 175.371 176.300 -0.009 0.000 1.233 251 M CA -0.438 54.859 55.300 -0.005 0.000 1.114 251 M CB 0.590 33.189 32.600 -0.003 0.000 1.594 251 M HN -0.023 nan 8.290 nan 0.000 0.467 252 D N 4.306 124.700 120.400 -0.010 0.000 2.387 252 D HA 0.144 4.784 4.640 0.000 0.000 0.255 252 D C 0.821 177.113 176.300 -0.015 0.000 1.081 252 D CA -0.614 53.378 54.000 -0.014 0.000 0.994 252 D CB 1.108 41.900 40.800 -0.014 0.000 1.127 252 D HN 0.655 nan 8.370 nan 0.000 0.513 253 L N 0.299 121.511 121.223 -0.020 0.000 2.265 253 L HA -0.211 4.129 4.340 0.000 0.000 0.215 253 L C 2.501 179.361 176.870 -0.017 0.000 1.117 253 L CA 1.345 56.172 54.840 -0.021 0.000 0.782 253 L CB -0.351 41.690 42.059 -0.030 0.000 0.914 253 L HN 0.489 nan 8.230 nan 0.000 0.441 254 S N -1.213 114.478 115.700 -0.015 0.000 2.383 254 S HA -0.230 4.240 4.470 0.000 0.000 0.227 254 S C 1.841 176.436 174.600 -0.007 0.000 1.026 254 S CA 0.729 58.923 58.200 -0.011 0.000 0.981 254 S CB -0.168 63.026 63.200 -0.011 0.000 0.818 254 S HN 0.341 nan 8.310 nan 0.000 0.472 255 Q N 1.763 121.559 119.800 -0.007 0.000 2.172 255 Q HA 0.422 4.762 4.340 0.000 0.000 0.200 255 Q C 1.386 177.384 176.000 -0.004 0.000 0.964 255 Q CA 0.794 56.595 55.803 -0.004 0.000 0.855 255 Q CB -0.706 28.031 28.738 -0.003 0.000 0.918 255 Q HN 0.746 nan 8.270 nan 0.000 0.444 256 A N 0.360 123.176 122.820 -0.006 0.000 2.363 256 A HA -0.022 4.298 4.320 0.000 0.000 0.291 256 A C 0.318 177.898 177.584 -0.006 0.000 1.210 256 A CA 0.113 52.147 52.037 -0.005 0.000 0.892 256 A CB -0.167 18.828 19.000 -0.007 0.000 1.121 256 A HN 0.277 nan 8.150 nan 0.000 0.522 257 Q N -1.609 118.185 119.800 -0.010 0.000 2.214 257 Q HA 0.642 4.982 4.340 0.000 0.000 0.251 257 Q C -1.198 174.786 176.000 -0.026 0.000 0.936 257 Q CA 0.069 55.860 55.803 -0.020 0.000 0.894 257 Q CB 0.893 29.612 28.738 -0.031 0.000 1.252 257 Q HN 0.476 nan 8.270 nan 0.000 0.448 258 I N 4.565 125.117 120.570 -0.029 0.000 2.750 258 I HA 0.322 4.492 4.170 0.000 0.000 0.279 258 I C -2.208 173.882 176.117 -0.045 0.000 1.206 258 I CA -1.968 59.321 61.300 -0.020 0.000 1.101 258 I CB 1.357 39.363 38.000 0.010 0.000 1.431 258 I HN 0.488 nan 8.210 nan 0.000 0.551 259 P HA 0.107 nan 4.420 nan 0.000 0.266 259 P C 0.803 178.050 177.300 -0.088 0.000 1.215 259 P CA 0.126 63.027 63.100 -0.332 0.000 0.763 259 P CB 0.674 31.738 31.700 -1.061 0.000 0.806 260 T N -0.627 113.963 114.554 0.059 0.000 2.975 260 T HA 0.195 4.545 4.350 0.000 0.000 0.261 260 T C 0.462 175.312 174.700 0.249 0.000 0.984 260 T CA -0.171 62.085 62.100 0.260 0.000 0.911 260 T CB 0.135 69.161 68.868 0.263 0.000 1.127 260 T HN 0.123 nan 8.240 nan 0.000 0.514 261 K N 1.337 121.837 120.400 0.167 0.000 2.143 261 K HA 0.672 4.992 4.320 0.000 0.000 0.272 261 K C 0.153 176.859 176.600 0.176 0.000 1.001 261 K CA -0.352 56.054 56.287 0.198 0.000 0.915 261 K CB 1.515 34.112 32.500 0.163 0.000 1.047 261 K HN 0.451 nan 8.250 nan 0.000 0.458 262 G N 1.455 110.318 108.800 0.105 0.000 2.359 262 G HA2 0.018 3.978 3.960 0.000 0.000 0.293 262 G HA3 0.018 3.978 3.960 0.000 0.000 0.293 262 G C -1.794 172.885 174.900 -0.368 0.000 1.300 262 G CA -0.888 44.144 45.100 -0.113 0.000 0.888 262 G HN 0.520 nan 8.290 nan 0.000 0.541 263 N N -0.424 117.715 118.700 -0.934 0.000 2.455 263 N HA 0.591 5.331 4.740 0.000 0.000 0.278 263 N C -1.144 173.387 175.510 -1.632 0.000 1.291 263 N CA -0.586 51.807 53.050 -1.095 0.000 0.780 263 N CB 2.407 40.362 38.487 -0.886 0.000 1.520 263 N HN 0.820 nan 8.380 nan 0.000 0.486 264 Q N 0.837 120.013 119.800 -1.039 0.000 2.356 264 Q HA 0.456 4.796 4.340 0.000 0.000 0.270 264 Q C -1.720 174.042 176.000 -0.395 0.000 1.058 264 Q CA -0.657 54.681 55.803 -0.776 0.000 0.802 264 Q CB 1.833 30.317 28.738 -0.422 0.000 1.303 264 Q HN 0.521 nan 8.270 nan 0.000 0.444 265 F N 2.964 122.705 119.950 -0.348 0.000 2.422 265 F HA 0.607 5.134 4.527 0.000 0.000 0.333 265 F C -1.016 174.710 175.800 -0.124 0.000 1.095 265 F CA -0.746 57.158 58.000 -0.160 0.000 1.038 265 F CB 1.374 40.177 39.000 -0.329 0.000 1.156 265 F HN 0.601 nan 8.300 nan 0.000 0.483 266 R N 4.709 124.594 120.500 -1.025 0.000 2.513 266 R HA 0.726 5.066 4.340 0.000 0.000 0.301 266 R C -1.125 174.323 176.300 -1.420 0.000 0.968 266 R CA -0.865 54.635 56.100 -1.000 0.000 0.872 266 R CB 1.448 31.482 30.300 -0.444 0.000 1.177 266 R HN 0.938 nan 8.270 nan 0.000 0.444 267 A N 3.052 125.215 122.820 -1.095 0.000 2.498 267 A HA 0.325 4.645 4.320 0.000 0.000 0.239 267 A C 1.237 178.719 177.584 -0.170 0.000 1.068 267 A CA 0.549 52.358 52.037 -0.380 0.000 0.766 267 A CB 0.498 19.503 19.000 0.008 0.000 1.003 267 A HN 1.027 nan 8.150 nan 0.000 0.497 268 A N 1.622 124.477 122.820 0.059 0.000 1.908 268 A HA 0.037 4.357 4.320 0.000 0.000 0.218 268 A C 0.643 178.315 177.584 0.147 0.000 1.181 268 A CA 1.568 53.665 52.037 0.099 0.000 0.627 268 A CB -0.262 18.837 19.000 0.164 0.000 0.818 268 A HN 1.118 nan 8.150 nan 0.000 0.445 269 W N -2.928 118.330 121.300 -0.069 0.000 3.022 269 W HA 0.469 5.129 4.660 0.000 0.000 0.335 269 W C 0.503 176.784 176.519 -0.397 0.000 1.133 269 W CA 0.225 57.477 57.345 -0.155 0.000 1.219 269 W CB 1.552 30.973 29.460 -0.064 0.000 1.409 269 W HN 0.757 nan 8.180 nan 0.000 0.507 270 G N 1.792 109.611 108.800 -1.635 0.000 2.229 270 G HA2 0.156 4.117 3.960 0.000 0.000 0.189 270 G HA3 0.156 4.117 3.960 0.000 0.000 0.189 270 G C 0.932 174.399 174.900 -2.388 0.000 1.000 270 G CA 0.397 44.007 45.100 -2.483 0.000 0.663 270 G HN 2.111 nan 8.290 nan 0.000 0.493 271 G N -0.112 107.823 108.800 -1.441 0.000 2.153 271 G HA2 -0.243 3.717 3.960 0.000 0.000 0.252 271 G HA3 -0.243 3.717 3.960 0.000 0.000 0.252 271 G C 0.334 174.970 174.900 -0.440 0.000 0.994 271 G CA 1.033 45.638 45.100 -0.824 0.000 0.698 271 G HN 1.328 nan 8.290 nan 0.000 0.521 272 H N 0.073 119.035 119.070 -0.181 0.000 2.534 272 H HA 0.718 5.274 4.556 0.000 0.000 0.364 272 H C 0.843 176.167 175.328 -0.006 0.000 1.328 272 H CA 0.278 56.338 56.048 0.019 0.000 1.415 272 H CB 1.322 31.143 29.762 0.099 0.000 1.573 272 H HN 0.921 nan 8.280 nan 0.000 0.601 273 G N -1.328 107.622 108.800 0.250 0.000 2.506 273 G HA2 0.423 4.383 3.960 0.000 0.000 0.292 273 G HA3 0.423 4.383 3.960 0.000 0.000 0.292 273 G C -1.358 173.689 174.900 0.245 0.000 1.425 273 G CA -0.160 45.043 45.100 0.171 0.000 0.788 273 G HN 0.676 nan 8.290 nan 0.000 0.490 274 S N -2.052 113.762 115.700 0.190 0.000 2.597 274 S HA 0.798 5.268 4.470 0.000 0.000 0.274 274 S C -0.699 173.811 174.600 -0.149 0.000 1.132 274 S CA 0.326 58.543 58.200 0.028 0.000 0.835 274 S CB 1.383 64.600 63.200 0.028 0.000 1.092 274 S HN 2.260 nan 8.310 nan 0.000 0.457 275 G N 1.536 109.972 108.800 -0.607 0.000 2.746 275 G HA2 0.683 4.643 3.960 0.000 0.000 0.297 275 G HA3 0.683 4.643 3.960 0.000 0.000 0.297 275 G C -1.769 172.811 174.900 -0.533 0.000 1.426 275 G CA -0.478 44.177 45.100 -0.742 0.000 0.989 275 G HN 1.010 nan 8.290 nan 0.000 0.520 276 W N 0.908 121.913 121.300 -0.491 0.000 3.138 276 W HA 0.709 5.369 4.660 0.000 0.000 0.331 276 W C -1.449 174.889 176.519 -0.303 0.000 1.166 276 W CA -2.100 55.024 57.345 -0.368 0.000 1.212 276 W CB 0.917 30.239 29.460 -0.230 0.000 1.399 276 W HN 0.535 nan 8.180 nan 0.000 0.514 277 Y N 1.843 122.197 120.300 0.089 0.000 2.359 277 Y HA 0.411 4.961 4.550 0.000 0.000 0.330 277 Y C 0.408 176.430 175.900 0.204 0.000 1.143 277 Y CA -0.849 57.286 58.100 0.058 0.000 1.318 277 Y CB 1.090 39.592 38.460 0.070 0.000 1.234 277 Y HN 0.181 nan 8.280 nan 0.000 0.522 278 V N 4.395 124.526 119.914 0.362 0.000 2.370 278 V HA 0.148 4.268 4.120 0.000 0.000 0.283 278 V C 0.040 176.289 176.094 0.257 0.000 1.023 278 V CA -0.422 62.092 62.300 0.356 0.000 0.857 278 V CB 1.198 33.256 31.823 0.390 0.000 0.985 278 V HN 1.016 nan 8.190 nan 0.000 0.443 279 D N 2.364 122.903 120.400 0.232 0.000 3.164 279 D HA -0.170 4.470 4.640 0.000 0.000 0.194 279 D C 0.810 177.183 176.300 0.122 0.000 1.437 279 D CA 1.662 55.761 54.000 0.164 0.000 2.125 279 D CB -0.339 40.547 40.800 0.143 0.000 1.321 279 D HN 0.690 nan 8.370 nan 0.000 0.465 280 E N 1.904 122.162 120.200 0.096 0.000 2.081 280 E HA 0.176 4.526 4.350 0.000 0.000 0.270 280 E C -1.675 174.944 176.600 0.031 0.000 1.180 280 E CA -0.971 55.448 56.400 0.032 0.000 0.926 280 E CB 1.052 30.727 29.700 -0.041 0.000 1.035 280 E HN 0.209 nan 8.360 nan 0.000 0.418 281 P HA 0.038 nan 4.420 nan 0.000 0.227 281 P C 1.096 178.416 177.300 0.032 0.000 1.161 281 P CA 0.432 63.569 63.100 0.060 0.000 0.788 281 P CB 0.423 32.161 31.700 0.064 0.000 0.822 282 G N 0.396 109.200 108.800 0.007 0.000 2.653 282 G HA2 -0.186 3.774 3.960 0.000 0.000 0.212 282 G HA3 -0.186 3.774 3.960 0.000 0.000 0.212 282 G C 1.406 176.304 174.900 -0.003 0.000 1.138 282 G CA 1.001 46.100 45.100 -0.001 0.000 0.782 282 G HN 0.413 nan 8.290 nan 0.000 0.535 283 S N 0.092 115.791 115.700 -0.002 0.000 2.355 283 S HA 0.066 4.536 4.470 0.000 0.000 0.216 283 S C 2.069 176.709 174.600 0.067 0.000 1.037 283 S CA 0.683 58.903 58.200 0.034 0.000 0.955 283 S CB -0.405 62.813 63.200 0.029 0.000 0.877 283 S HN 0.155 nan 8.310 nan 0.000 0.488 284 L N 0.871 122.128 121.223 0.056 0.000 2.291 284 L HA 0.325 4.665 4.340 0.000 0.000 0.214 284 L C 2.113 178.952 176.870 -0.052 0.000 1.120 284 L CA 0.946 55.785 54.840 -0.001 0.000 0.799 284 L CB -0.788 41.271 42.059 0.001 0.000 0.925 284 L HN 0.345 nan 8.230 nan 0.000 0.446 285 L N -0.442 120.767 121.223 -0.022 0.000 2.093 285 L HA -0.061 4.279 4.340 0.000 0.000 0.208 285 L C 2.470 179.307 176.870 -0.055 0.000 1.085 285 L CA 1.913 56.729 54.840 -0.041 0.000 0.755 285 L CB -0.856 41.198 42.059 -0.008 0.000 0.904 285 L HN 0.288 nan 8.230 nan 0.000 0.435 286 A N -1.491 121.319 122.820 -0.016 0.000 1.872 286 A HA -0.094 4.226 4.320 0.000 0.000 0.214 286 A C 2.196 179.776 177.584 -0.006 0.000 1.187 286 A CA 1.824 53.868 52.037 0.012 0.000 0.614 286 A CB -0.897 18.142 19.000 0.064 0.000 0.826 286 A HN 0.242 nan 8.150 nan 0.000 0.442 287 V N -0.586 119.304 119.914 -0.041 0.000 2.283 287 V HA -0.177 3.943 4.120 0.000 0.000 0.243 287 V C 2.444 178.377 176.094 -0.270 0.000 1.039 287 V CA 1.847 64.059 62.300 -0.146 0.000 1.016 287 V CB -0.533 31.140 31.823 -0.250 0.000 0.650 287 V HN 0.471 nan 8.190 nan 0.000 0.449 288 M N -0.873 118.517 119.600 -0.350 0.000 2.492 288 M HA 0.347 4.827 4.480 0.000 0.000 0.255 288 M C 1.061 176.819 176.300 -0.904 0.000 1.139 288 M CA 0.942 55.875 55.300 -0.612 0.000 1.096 288 M CB -0.334 32.002 32.600 -0.441 0.000 1.360 288 M HN 0.546 nan 8.290 nan 0.000 0.480 289 G N 1.394 109.878 108.800 -0.527 0.000 2.781 289 G HA2 -0.148 3.812 3.960 0.000 0.000 0.683 289 G HA3 -0.148 3.812 3.960 0.000 0.000 0.683 289 G C -2.176 172.622 174.900 -0.170 0.000 1.390 289 G CA -0.493 44.414 45.100 -0.322 0.000 0.850 289 G HN 0.107 nan 8.290 nan 0.000 0.557 290 P HA -0.103 nan 4.420 nan 0.000 0.215 290 P C 1.644 178.948 177.300 0.007 0.000 1.153 290 P CA 1.801 64.892 63.100 -0.015 0.000 0.853 290 P CB 0.018 31.723 31.700 0.008 0.000 0.788 291 K N -0.377 120.025 120.400 0.004 0.000 2.057 291 K HA -0.059 4.261 4.320 0.000 0.000 0.207 291 K C 2.150 178.785 176.600 0.060 0.000 1.049 291 K CA 1.151 57.462 56.287 0.041 0.000 0.931 291 K CB -0.737 31.786 32.500 0.039 0.000 0.714 291 K HN -0.056 nan 8.250 nan 0.000 0.440 292 V N 0.949 120.834 119.914 -0.047 0.000 2.515 292 V HA -0.212 3.908 4.120 0.000 0.000 0.250 292 V C 1.978 178.131 176.094 0.099 0.000 1.058 292 V CA 1.967 64.220 62.300 -0.078 0.000 1.064 292 V CB -0.457 31.086 31.823 -0.468 0.000 0.675 292 V HN 0.400 nan 8.190 nan 0.000 0.461 293 T N -1.013 113.568 114.554 0.046 0.000 2.812 293 T HA -0.211 4.139 4.350 0.000 0.000 0.264 293 T C 1.930 176.749 174.700 0.198 0.000 1.042 293 T CA 1.520 63.688 62.100 0.113 0.000 1.140 293 T CB -0.167 68.725 68.868 0.040 0.000 0.870 293 T HN 0.344 nan 8.240 nan 0.000 0.445 294 Q N 0.363 120.258 119.800 0.158 0.000 2.030 294 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 294 Q C 1.909 178.029 176.000 0.200 0.000 0.986 294 Q CA 1.649 57.544 55.803 0.152 0.000 0.843 294 Q CB -0.711 28.098 28.738 0.117 0.000 0.904 294 Q HN 0.683 nan 8.270 nan 0.000 0.420 295 Y N -0.839 119.545 120.300 0.141 0.000 2.151 295 Y HA -0.296 4.254 4.550 0.000 0.000 0.284 295 Y C 1.944 177.991 175.900 0.246 0.000 1.166 295 Y CA 2.104 60.311 58.100 0.179 0.000 1.163 295 Y CB -0.427 38.162 38.460 0.214 0.000 0.974 295 Y HN 0.385 nan 8.280 nan 0.000 0.511 296 W N 0.703 122.138 121.300 0.225 0.000 2.465 296 W HA -0.168 4.492 4.660 0.000 0.000 0.268 296 W C 1.606 178.146 176.519 0.034 0.000 1.242 296 W CA 2.027 59.461 57.345 0.149 0.000 1.248 296 W CB 0.093 29.662 29.460 0.181 0.000 1.118 296 W HN 0.379 nan 8.180 nan 0.000 0.587 297 T N -3.511 111.119 114.554 0.127 0.000 3.028 297 T HA 0.108 4.458 4.350 0.000 0.000 0.250 297 T C 0.241 174.933 174.700 -0.012 0.000 0.979 297 T CA -0.028 62.101 62.100 0.048 0.000 1.004 297 T CB 0.452 69.399 68.868 0.132 0.000 1.120 297 T HN -0.220 nan 8.240 nan 0.000 0.482 298 E N 1.146 121.345 120.200 -0.003 0.000 2.238 298 E HA 0.634 4.984 4.350 0.000 0.000 0.267 298 E C 0.276 176.847 176.600 -0.048 0.000 0.887 298 E CA -0.419 55.970 56.400 -0.017 0.000 0.769 298 E CB 1.871 31.580 29.700 0.015 0.000 1.187 298 E HN 0.656 nan 8.360 nan 0.000 0.416 299 G N 2.410 111.177 108.800 -0.055 0.000 2.498 299 G HA2 -0.148 3.812 3.960 0.000 0.000 0.651 299 G HA3 -0.148 3.812 3.960 0.000 0.000 0.651 299 G C -2.425 172.419 174.900 -0.094 0.000 1.284 299 G CA -0.593 44.470 45.100 -0.062 0.000 0.950 299 G HN 0.381 nan 8.290 nan 0.000 0.511 300 P HA 0.147 nan 4.420 nan 0.000 0.222 300 P C 2.031 179.256 177.300 -0.126 0.000 1.153 300 P CA 2.386 65.435 63.100 -0.085 0.000 0.798 300 P CB 0.042 31.712 31.700 -0.051 0.000 0.796 301 A N 0.236 122.942 122.820 -0.191 0.000 1.930 301 A HA -0.011 4.309 4.320 0.000 0.000 0.217 301 A C 2.290 179.680 177.584 -0.324 0.000 1.175 301 A CA 1.882 53.748 52.037 -0.285 0.000 0.627 301 A CB -1.471 17.206 19.000 -0.537 0.000 0.815 301 A HN 0.194 nan 8.150 nan 0.000 0.443 302 A N -0.179 122.445 122.820 -0.326 0.000 1.872 302 A HA -0.097 4.223 4.320 0.000 0.000 0.214 302 A C 1.908 179.365 177.584 -0.212 0.000 1.187 302 A CA 1.510 53.371 52.037 -0.293 0.000 0.614 302 A CB -0.533 18.326 19.000 -0.235 0.000 0.826 302 A HN 0.581 nan 8.150 nan 0.000 0.442 303 E N -0.587 119.521 120.200 -0.153 0.000 2.058 303 E HA -0.222 4.128 4.350 0.000 0.000 0.194 303 E C 1.935 178.467 176.600 -0.112 0.000 0.997 303 E CA 1.314 57.646 56.400 -0.114 0.000 0.801 303 E CB -0.314 29.336 29.700 -0.083 0.000 0.746 303 E HN 0.455 nan 8.360 nan 0.000 0.450 304 L N 0.987 122.141 121.223 -0.114 0.000 2.043 304 L HA -0.253 4.087 4.340 0.000 0.000 0.212 304 L C 2.194 178.997 176.870 -0.111 0.000 1.075 304 L CA 2.162 56.942 54.840 -0.100 0.000 0.752 304 L CB -0.594 41.410 42.059 -0.093 0.000 0.891 304 L HN 0.095 nan 8.230 nan 0.000 0.432 305 A N -1.093 121.634 122.820 -0.155 0.000 1.877 305 A HA -0.277 4.043 4.320 0.000 0.000 0.216 305 A C 2.331 179.826 177.584 -0.149 0.000 1.186 305 A CA 1.833 53.764 52.037 -0.175 0.000 0.620 305 A CB -0.733 18.096 19.000 -0.284 0.000 0.822 305 A HN 0.593 nan 8.150 nan 0.000 0.443 306 E N -0.657 119.453 120.200 -0.150 0.000 2.204 306 E HA -0.215 4.135 4.350 0.000 0.000 0.194 306 E C 2.184 178.738 176.600 -0.076 0.000 0.989 306 E CA 1.015 57.345 56.400 -0.116 0.000 0.824 306 E CB -0.103 29.530 29.700 -0.111 0.000 0.756 306 E HN 0.774 nan 8.360 nan 0.000 0.477 307 Q N 0.679 120.436 119.800 -0.071 0.000 1.990 307 Q HA -0.196 4.144 4.340 0.000 0.000 0.200 307 Q C 2.060 178.041 176.000 -0.032 0.000 0.980 307 Q CA 1.263 57.036 55.803 -0.050 0.000 0.832 307 Q CB -0.053 28.651 28.738 -0.056 0.000 0.897 307 Q HN 0.181 nan 8.270 nan 0.000 0.427 308 R N -0.165 120.310 120.500 -0.042 0.000 2.193 308 R HA -0.039 4.301 4.340 0.000 0.000 0.229 308 R C 1.644 177.988 176.300 0.073 0.000 1.110 308 R CA 0.806 56.894 56.100 -0.021 0.000 0.988 308 R CB -0.012 30.262 30.300 -0.043 0.000 0.871 308 R HN 0.308 nan 8.270 nan 0.000 0.458 309 L N -0.674 120.569 121.223 0.033 0.000 2.818 309 L HA 0.210 4.550 4.340 0.000 0.000 0.243 309 L C 1.857 178.725 176.870 -0.003 0.000 1.185 309 L CA -0.355 54.493 54.840 0.013 0.000 0.988 309 L CB 0.779 42.780 42.059 -0.096 0.000 1.292 309 L HN 0.201 nan 8.230 nan 0.000 0.519 310 G N 0.304 109.143 108.800 0.065 0.000 2.440 310 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 310 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 310 G C 1.465 176.393 174.900 0.047 0.000 1.154 310 G CA 1.067 46.184 45.100 0.029 0.000 0.767 310 G HN 0.606 nan 8.290 nan 0.000 0.552 311 H N 0.929 119.958 119.070 -0.068 0.000 2.491 311 H HA -0.063 4.493 4.556 0.000 0.000 0.290 311 H C 2.218 177.507 175.328 -0.066 0.000 1.050 311 H CA 1.809 57.822 56.048 -0.058 0.000 1.309 311 H CB -1.240 28.492 29.762 -0.049 0.000 1.392 311 H HN 0.444 nan 8.280 nan 0.000 0.554 312 T N -3.142 111.121 114.554 -0.486 0.000 2.985 312 T HA 0.172 4.522 4.350 0.000 0.000 0.266 312 T C 1.923 176.492 174.700 -0.218 0.000 1.076 312 T CA 1.333 63.199 62.100 -0.391 0.000 1.135 312 T CB -0.658 67.942 68.868 -0.446 0.000 0.890 312 T HN 0.648 nan 8.240 nan 0.000 0.480 313 G N 1.256 109.957 108.800 -0.164 0.000 2.159 313 G HA2 -0.230 3.730 3.960 0.000 0.000 0.256 313 G HA3 -0.230 3.730 3.960 0.000 0.000 0.256 313 G C 0.032 174.834 174.900 -0.163 0.000 0.977 313 G CA 0.233 45.257 45.100 -0.127 0.000 0.652 313 G HN 0.589 nan 8.290 nan 0.000 0.531 314 M N 1.734 121.225 119.600 -0.183 0.000 2.180 314 M HA 0.319 4.799 4.480 0.000 0.000 0.358 314 M C -1.927 174.294 176.300 -0.132 0.000 1.233 314 M CA -1.678 53.506 55.300 -0.193 0.000 1.114 314 M CB 1.163 33.681 32.600 -0.137 0.000 1.594 314 M HN -0.069 nan 8.290 nan 0.000 0.467 315 P HA 0.049 nan 4.420 nan 0.000 0.244 315 P C 0.850 178.169 177.300 0.031 0.000 1.769 315 P CA -0.146 62.932 63.100 -0.037 0.000 1.102 315 P CB -0.480 31.208 31.700 -0.020 0.000 1.937 316 V N 1.461 121.355 119.914 -0.034 0.000 2.594 316 V HA -0.198 3.922 4.120 0.000 0.000 0.253 316 V C 2.017 178.084 176.094 -0.045 0.000 1.069 316 V CA 1.128 63.394 62.300 -0.055 0.000 1.082 316 V CB -1.243 30.484 31.823 -0.160 0.000 0.680 316 V HN 0.198 nan 8.190 nan 0.000 0.469 317 R N 0.247 120.716 120.500 -0.052 0.000 2.235 317 R HA 0.115 4.455 4.340 0.000 0.000 0.213 317 R C 2.368 178.724 176.300 0.093 0.000 1.059 317 R CA 0.919 57.004 56.100 -0.025 0.000 0.997 317 R CB -0.251 30.020 30.300 -0.048 0.000 0.884 317 R HN 0.523 nan 8.270 nan 0.000 0.462 318 R N 0.048 120.623 120.500 0.126 0.000 2.246 318 R HA 0.157 4.497 4.340 0.000 0.000 0.199 318 R C 0.473 176.934 176.300 0.268 0.000 0.984 318 R CA 0.269 56.482 56.100 0.188 0.000 1.015 318 R CB 0.169 30.584 30.300 0.191 0.000 0.930 318 R HN 0.078 nan 8.270 nan 0.000 0.475 319 M N 2.192 121.957 119.600 0.275 0.000 2.455 319 M HA 0.055 4.535 4.480 0.000 0.000 0.331 319 M C -0.034 176.497 176.300 0.384 0.000 1.481 319 M CA 0.026 55.520 55.300 0.324 0.000 1.362 319 M CB 0.993 33.703 32.600 0.185 0.000 1.564 319 M HN -0.111 nan 8.290 nan 0.000 0.458 320 V N 0.798 120.926 119.914 0.356 0.000 2.584 320 V HA 0.806 4.926 4.120 0.000 0.000 0.319 320 V C 0.430 176.698 176.094 0.289 0.000 1.363 320 V CA -0.356 62.130 62.300 0.310 0.000 1.518 320 V CB -1.046 30.924 31.823 0.246 0.000 1.514 320 V HN 1.010 nan 8.190 nan 0.000 0.553 321 G N 0.805 109.747 108.800 0.238 0.000 2.627 321 G HA2 0.264 4.224 3.960 0.000 0.000 0.680 321 G HA3 0.264 4.224 3.960 0.000 0.000 0.680 321 G C -1.406 173.582 174.900 0.147 0.000 1.341 321 G CA -0.252 44.950 45.100 0.170 0.000 0.835 321 G HN 0.833 nan 8.290 nan 0.000 0.643 322 Q N -0.310 119.538 119.800 0.080 0.000 2.630 322 Q HA 0.668 5.008 4.340 0.000 0.000 0.295 322 Q C -1.271 174.760 176.000 0.052 0.000 0.944 322 Q CA -0.864 54.974 55.803 0.059 0.000 0.766 322 Q CB 2.099 30.928 28.738 0.152 0.000 1.471 322 Q HN 1.481 nan 8.270 nan 0.000 0.416 323 H N 0.119 119.219 119.070 0.050 0.000 2.974 323 H HA 0.767 5.323 4.556 0.000 0.000 0.366 323 H C -1.551 173.781 175.328 0.006 0.000 1.155 323 H CA -0.804 55.256 56.048 0.019 0.000 1.186 323 H CB 1.555 31.285 29.762 -0.053 0.000 1.799 323 H HN 0.608 nan 8.280 nan 0.000 0.541 324 M N 2.123 121.756 119.600 0.055 0.000 2.413 324 M HA 0.486 4.966 4.480 0.000 0.000 0.287 324 M C -1.674 174.517 176.300 -0.181 0.000 1.186 324 M CA -0.329 54.865 55.300 -0.177 0.000 0.927 324 M CB 2.695 34.942 32.600 -0.587 0.000 1.715 324 M HN 0.926 nan 8.290 nan 0.000 0.478 325 T N 4.339 118.918 114.554 0.041 0.000 2.848 325 T HA 0.561 4.911 4.350 0.000 0.000 0.285 325 T C -0.679 174.152 174.700 0.217 0.000 0.995 325 T CA -0.591 61.594 62.100 0.142 0.000 0.970 325 T CB 1.343 70.386 68.868 0.291 0.000 0.976 325 T HN 0.389 nan 8.240 nan 0.000 0.441 326 I N 3.457 124.181 120.570 0.256 0.000 2.297 326 I HA 0.294 4.464 4.170 0.000 0.000 0.291 326 I C 0.209 176.636 176.117 0.516 0.000 1.033 326 I CA -1.274 60.188 61.300 0.271 0.000 1.253 326 I CB -0.014 38.129 38.000 0.238 0.000 1.396 326 I HN 0.659 nan 8.210 nan 0.000 0.476 327 F N 10.136 130.481 119.950 0.658 0.000 2.607 327 F HA 0.129 4.656 4.527 0.000 0.000 0.374 327 F C -1.224 174.878 175.800 0.505 0.000 1.104 327 F CA -0.570 57.699 58.000 0.448 0.000 1.296 327 F CB 0.739 39.841 39.000 0.170 0.000 1.085 327 F HN 0.392 nan 8.300 nan 0.000 0.584 328 P HA -0.026 nan 4.420 nan 0.000 0.216 328 P C 0.369 177.577 177.300 -0.153 0.000 1.154 328 P CA 1.495 64.041 63.100 -0.923 0.000 0.857 328 P CB 0.063 30.937 31.700 -1.377 0.000 0.787 329 T N -4.111 110.443 114.554 -0.001 0.000 3.415 329 T HA 0.292 4.642 4.350 0.000 0.000 0.282 329 T C -0.221 174.545 174.700 0.109 0.000 1.007 329 T CA -0.573 61.655 62.100 0.213 0.000 0.958 329 T CB -1.559 67.377 68.868 0.113 0.000 1.171 329 T HN 0.045 nan 8.240 nan 0.000 0.500 330 C N 2.075 121.484 119.300 0.183 0.000 2.258 330 C HA 0.789 5.249 4.460 0.000 0.000 0.321 330 C C -0.049 175.033 174.990 0.152 0.000 1.168 330 C CA -0.126 58.978 59.018 0.143 0.000 1.531 330 C CB -0.868 27.086 27.740 0.357 0.000 2.095 330 C HN 0.649 nan 8.230 nan 0.000 0.449 331 S N 4.277 119.933 115.700 -0.074 0.000 2.568 331 S HA 0.984 5.454 4.470 0.000 0.000 0.302 331 S C -0.850 173.730 174.600 -0.033 0.000 1.082 331 S CA -0.358 57.772 58.200 -0.116 0.000 1.009 331 S CB 1.330 64.337 63.200 -0.321 0.000 1.069 331 S HN 0.874 nan 8.310 nan 0.000 0.500 332 F N -0.547 119.439 119.950 0.059 0.000 2.741 332 F HA 0.645 5.172 4.527 0.000 0.000 0.311 332 F C -2.142 173.780 175.800 0.203 0.000 1.149 332 F CA -1.317 56.711 58.000 0.046 0.000 0.930 332 F CB 0.854 39.845 39.000 -0.014 0.000 1.312 332 F HN 0.289 nan 8.300 nan 0.000 0.450 333 L N 2.281 123.696 121.223 0.320 0.000 2.433 333 L HA 0.398 4.738 4.340 0.000 0.000 0.256 333 L C -2.111 174.853 176.870 0.156 0.000 1.063 333 L CA -1.582 53.358 54.840 0.166 0.000 0.922 333 L CB 1.474 43.490 42.059 -0.071 0.000 1.238 333 L HN 0.399 nan 8.230 nan 0.000 0.466 334 P HA -0.278 nan 4.420 nan 0.000 0.215 334 P C 1.503 178.749 177.300 -0.091 0.000 1.163 334 P CA 1.817 65.069 63.100 0.254 0.000 0.894 334 P CB 0.389 32.310 31.700 0.368 0.000 0.791 335 A N -0.327 122.338 122.820 -0.258 0.000 1.929 335 A HA -0.141 4.179 4.320 0.000 0.000 0.216 335 A C 1.998 179.198 177.584 -0.639 0.000 1.176 335 A CA 1.947 53.437 52.037 -0.911 0.000 0.628 335 A CB -1.281 17.373 19.000 -0.577 0.000 0.816 335 A HN 0.222 nan 8.150 nan 0.000 0.444 336 M N -2.742 116.721 119.600 -0.228 0.000 2.541 336 M HA 0.190 4.670 4.480 0.000 0.000 0.252 336 M C -0.188 176.205 176.300 0.155 0.000 1.125 336 M CA 0.737 56.021 55.300 -0.026 0.000 1.091 336 M CB -0.732 31.942 32.600 0.122 0.000 1.420 336 M HN 0.246 nan 8.290 nan 0.000 0.486 337 N N 3.075 121.814 118.700 0.066 0.000 2.696 337 N HA -0.168 4.572 4.740 0.000 0.000 0.256 337 N C -0.915 174.614 175.510 0.031 0.000 1.031 337 N CA 0.608 53.693 53.050 0.057 0.000 0.730 337 N CB -1.710 36.781 38.487 0.005 0.000 0.894 337 N HN 0.699 nan 8.380 nan 0.000 0.544 338 N N 0.663 119.347 118.700 -0.026 0.000 2.342 338 N HA 0.567 5.307 4.740 0.000 0.000 0.293 338 N C -1.163 174.263 175.510 -0.138 0.000 1.026 338 N CA -0.444 52.545 53.050 -0.101 0.000 0.857 338 N CB 0.935 39.257 38.487 -0.274 0.000 1.256 338 N HN 0.080 nan 8.380 nan 0.000 0.484 339 I N 3.114 123.489 120.570 -0.325 0.000 2.465 339 I HA 0.460 4.630 4.170 0.000 0.000 0.291 339 I C -0.179 175.650 176.117 -0.480 0.000 1.014 339 I CA -0.558 60.472 61.300 -0.451 0.000 1.093 339 I CB 1.731 39.199 38.000 -0.886 0.000 1.267 339 I HN 0.438 nan 8.210 nan 0.000 0.431 340 R N 5.970 126.202 120.500 -0.447 0.000 2.621 340 R HA 0.805 5.145 4.340 0.000 0.000 0.284 340 R C -1.528 174.296 176.300 -0.793 0.000 0.998 340 R CA -0.759 54.964 56.100 -0.628 0.000 0.895 340 R CB 1.785 31.494 30.300 -0.985 0.000 1.195 340 R HN 0.443 nan 8.270 nan 0.000 0.450 341 I N 1.576 121.767 120.570 -0.631 0.000 2.359 341 I HA 0.329 4.499 4.170 0.000 0.000 0.294 341 I C -0.691 174.910 176.117 -0.861 0.000 0.987 341 I CA -0.726 60.161 61.300 -0.688 0.000 1.225 341 I CB 1.120 38.823 38.000 -0.495 0.000 1.366 341 I HN 0.490 nan 8.210 nan 0.000 0.466 342 W N 5.060 126.129 121.300 -0.386 0.000 2.283 342 W HA 0.363 5.023 4.660 0.000 0.000 0.317 342 W C -0.049 176.218 176.519 -0.419 0.000 1.042 342 W CA -0.668 56.489 57.345 -0.313 0.000 1.348 342 W CB 0.208 29.615 29.460 -0.089 0.000 1.216 342 W HN 0.352 nan 8.180 nan 0.000 0.404 343 H N 4.488 123.495 119.070 -0.106 0.000 2.652 343 H HA 0.199 4.755 4.556 0.000 0.000 0.298 343 H C -2.035 173.169 175.328 -0.206 0.000 1.076 343 H CA -2.280 53.592 56.048 -0.293 0.000 1.360 343 H CB 0.734 30.172 29.762 -0.541 0.000 1.421 343 H HN 0.107 nan 8.280 nan 0.000 0.464 344 P HA 0.169 nan 4.420 nan 0.000 0.279 344 P C 0.046 177.319 177.300 -0.045 0.000 1.239 344 P CA -0.587 62.484 63.100 -0.049 0.000 0.789 344 P CB 1.326 32.939 31.700 -0.146 0.000 0.933 345 R N 2.198 122.675 120.500 -0.039 0.000 2.782 345 R HA 0.498 4.838 4.340 0.000 0.000 0.293 345 R C 0.549 176.710 176.300 -0.232 0.000 1.333 345 R CA -0.249 55.794 56.100 -0.094 0.000 1.479 345 R CB 0.361 30.613 30.300 -0.079 0.000 1.306 345 R HN 0.941 nan 8.270 nan 0.000 0.654 346 G N 1.986 110.403 108.800 -0.637 0.000 2.661 346 G HA2 -0.188 3.772 3.960 0.000 0.000 0.685 346 G HA3 -0.188 3.772 3.960 0.000 0.000 0.685 346 G C -2.094 172.235 174.900 -0.952 0.000 1.298 346 G CA -0.806 43.617 45.100 -1.130 0.000 0.855 346 G HN 0.070 nan 8.290 nan 0.000 0.560 347 P HA -0.010 nan 4.420 nan 0.000 0.226 347 P C 0.830 178.094 177.300 -0.059 0.000 1.153 347 P CA 1.189 64.188 63.100 -0.168 0.000 0.777 347 P CB 0.067 31.749 31.700 -0.029 0.000 0.794 348 N N -0.490 118.162 118.700 -0.081 0.000 2.187 348 N HA 0.089 4.829 4.740 0.000 0.000 0.212 348 N C 0.164 175.682 175.510 0.014 0.000 1.152 348 N CA 0.182 53.230 53.050 -0.002 0.000 0.872 348 N CB 1.350 39.839 38.487 0.005 0.000 1.025 348 N HN 0.350 nan 8.380 nan 0.000 0.514 349 E N 1.034 121.228 120.200 -0.010 0.000 2.372 349 E HA 0.441 4.791 4.350 0.000 0.000 0.279 349 E C -1.361 175.265 176.600 0.043 0.000 0.946 349 E CA -0.622 55.793 56.400 0.026 0.000 0.769 349 E CB 2.107 31.810 29.700 0.005 0.000 1.230 349 E HN 0.089 nan 8.360 nan 0.000 0.442 350 I N -1.025 119.596 120.570 0.084 0.000 3.042 350 I HA 0.597 4.767 4.170 0.000 0.000 0.310 350 I C -0.823 175.351 176.117 0.096 0.000 1.117 350 I CA -0.971 60.387 61.300 0.097 0.000 1.003 350 I CB 2.282 40.373 38.000 0.151 0.000 1.228 350 I HN 0.354 nan 8.210 nan 0.000 0.443 351 E N 2.271 122.524 120.200 0.087 0.000 2.158 351 E HA 0.483 4.833 4.350 0.000 0.000 0.271 351 E C -1.297 175.368 176.600 0.108 0.000 0.911 351 E CA -0.895 55.593 56.400 0.145 0.000 0.767 351 E CB 2.831 32.676 29.700 0.242 0.000 1.120 351 E HN 0.407 nan 8.360 nan 0.000 0.405 352 V N 3.717 123.597 119.914 -0.058 0.000 2.364 352 V HA 0.180 4.300 4.120 0.000 0.000 0.272 352 V C -0.869 175.166 176.094 -0.099 0.000 1.036 352 V CA -0.640 61.470 62.300 -0.316 0.000 0.880 352 V CB 0.040 31.289 31.823 -0.957 0.000 0.991 352 V HN 0.592 nan 8.190 nan 0.000 0.460 353 W N 3.686 124.768 121.300 -0.363 0.000 2.329 353 W HA 0.763 5.423 4.660 -0.000 0.000 0.312 353 W C 0.143 176.611 176.519 -0.085 0.000 1.054 353 W CA -1.037 56.232 57.345 -0.126 0.000 1.245 353 W CB 1.493 30.969 29.460 0.027 0.000 1.255 353 W HN 0.615 nan 8.180 nan 0.000 0.436 354 A N 5.274 128.240 122.820 0.243 0.000 2.342 354 A HA 0.966 5.287 4.320 0.000 0.000 0.323 354 A C -1.301 176.516 177.584 0.389 0.000 1.125 354 A CA -0.534 51.653 52.037 0.250 0.000 0.785 354 A CB 0.873 20.087 19.000 0.356 0.000 1.221 354 A HN 0.585 nan 8.150 nan 0.000 0.463 355 F N -0.259 119.764 119.950 0.123 0.000 2.685 355 F HA 0.870 5.397 4.527 0.000 0.000 0.315 355 F C -0.154 175.712 175.800 0.109 0.000 1.126 355 F CA -0.448 57.634 58.000 0.137 0.000 0.950 355 F CB 1.670 40.791 39.000 0.201 0.000 1.360 355 F HN 0.630 nan 8.300 nan 0.000 0.469 356 T N 0.081 114.710 114.554 0.125 0.000 2.907 356 T HA 0.788 5.138 4.350 0.000 0.000 0.292 356 T C -1.181 173.508 174.700 -0.018 0.000 1.043 356 T CA -0.793 61.296 62.100 -0.017 0.000 1.003 356 T CB 1.746 70.663 68.868 0.081 0.000 1.084 356 T HN 0.819 nan 8.240 nan 0.000 0.483 357 L N 2.195 123.345 121.223 -0.121 0.000 2.330 357 L HA 0.889 5.229 4.340 0.000 0.000 0.271 357 L C -0.249 176.443 176.870 -0.297 0.000 1.013 357 L CA -1.382 53.351 54.840 -0.177 0.000 0.816 357 L CB 2.043 44.007 42.059 -0.159 0.000 1.287 357 L HN 0.788 nan 8.230 nan 0.000 0.435 358 V N -2.829 116.903 119.914 -0.303 0.000 3.130 358 V HA 0.504 4.624 4.120 0.000 0.000 0.310 358 V C -0.893 175.076 176.094 -0.207 0.000 1.158 358 V CA -1.087 60.975 62.300 -0.396 0.000 1.029 358 V CB 2.065 33.674 31.823 -0.358 0.000 1.057 358 V HN 0.581 nan 8.190 nan 0.000 0.436 359 D N 1.582 121.904 120.400 -0.128 0.000 2.458 359 D HA 0.291 4.931 4.640 0.000 0.000 0.243 359 D C 1.227 177.507 176.300 -0.033 0.000 1.146 359 D CA 0.798 54.790 54.000 -0.013 0.000 0.877 359 D CB 1.924 42.793 40.800 0.115 0.000 1.176 359 D HN 0.936 nan 8.370 nan 0.000 0.461 360 A N 3.161 125.966 122.820 -0.024 0.000 1.972 360 A HA -0.205 4.115 4.320 0.000 0.000 0.219 360 A C 1.368 178.949 177.584 -0.004 0.000 1.169 360 A CA 1.460 53.481 52.037 -0.026 0.000 0.635 360 A CB -0.083 18.907 19.000 -0.016 0.000 0.810 360 A HN 0.611 nan 8.150 nan 0.000 0.446 361 D N -0.499 119.913 120.400 0.020 0.000 2.342 361 D HA 0.405 5.045 4.640 0.000 0.000 0.221 361 D C 0.528 176.868 176.300 0.068 0.000 1.101 361 D CA 0.364 54.386 54.000 0.036 0.000 0.837 361 D CB -0.589 40.232 40.800 0.035 0.000 0.938 361 D HN 0.349 nan 8.370 nan 0.000 0.508 362 A N 1.265 124.125 122.820 0.066 0.000 2.445 362 A HA 0.450 4.770 4.320 0.000 0.000 0.242 362 A C -2.173 175.440 177.584 0.047 0.000 1.075 362 A CA -0.907 51.180 52.037 0.082 0.000 0.777 362 A CB -0.217 18.760 19.000 -0.038 0.000 1.013 362 A HN 0.076 nan 8.150 nan 0.000 0.493 363 P HA 0.217 nan 4.420 nan 0.000 0.269 363 P C 0.832 178.144 177.300 0.020 0.000 1.215 363 P CA 0.526 63.657 63.100 0.051 0.000 0.780 363 P CB 0.657 32.404 31.700 0.079 0.000 0.898 364 A N 2.245 125.078 122.820 0.021 0.000 1.940 364 A HA -0.249 4.071 4.320 0.000 0.000 0.219 364 A C 1.864 179.459 177.584 0.018 0.000 1.176 364 A CA 1.847 53.893 52.037 0.015 0.000 0.631 364 A CB -1.108 17.901 19.000 0.015 0.000 0.814 364 A HN 0.590 nan 8.150 nan 0.000 0.446 365 E N 0.111 120.325 120.200 0.024 0.000 2.033 365 E HA -0.191 4.159 4.350 0.000 0.000 0.199 365 E C 1.867 178.483 176.600 0.026 0.000 1.011 365 E CA 1.606 58.022 56.400 0.027 0.000 0.815 365 E CB -0.309 29.413 29.700 0.037 0.000 0.755 365 E HN 0.571 nan 8.360 nan 0.000 0.451 366 I N 1.071 121.644 120.570 0.004 0.000 2.315 366 I HA -0.200 3.970 4.170 0.000 0.000 0.248 366 I C 1.914 178.090 176.117 0.098 0.000 1.117 366 I CA 1.339 62.627 61.300 -0.019 0.000 1.404 366 I CB -0.995 36.850 38.000 -0.260 0.000 1.071 366 I HN 0.107 nan 8.210 nan 0.000 0.419 367 K N 0.541 120.961 120.400 0.034 0.000 2.103 367 K HA -0.248 4.072 4.320 0.000 0.000 0.207 367 K C 2.052 178.705 176.600 0.088 0.000 1.048 367 K CA 1.654 57.965 56.287 0.041 0.000 0.930 367 K CB -0.084 32.412 32.500 -0.007 0.000 0.716 367 K HN 0.189 nan 8.250 nan 0.000 0.444 368 E N 1.346 121.584 120.200 0.064 0.000 2.072 368 E HA -0.153 4.197 4.350 0.000 0.000 0.190 368 E C 1.796 178.436 176.600 0.067 0.000 0.982 368 E CA 1.282 57.712 56.400 0.051 0.000 0.803 368 E CB 0.058 29.773 29.700 0.025 0.000 0.755 368 E HN 0.125 nan 8.360 nan 0.000 0.453 369 E N -0.348 119.902 120.200 0.083 0.000 2.085 369 E HA -0.197 4.153 4.350 0.000 0.000 0.194 369 E C 2.042 178.731 176.600 0.149 0.000 0.994 369 E CA 1.061 57.523 56.400 0.103 0.000 0.801 369 E CB -0.460 29.275 29.700 0.060 0.000 0.743 369 E HN 0.440 nan 8.360 nan 0.000 0.453 370 Y N 1.058 121.396 120.300 0.064 0.000 2.070 370 Y HA -0.226 4.324 4.550 0.000 0.000 0.280 370 Y C 2.771 178.713 175.900 0.070 0.000 1.148 370 Y CA 1.985 60.121 58.100 0.060 0.000 1.125 370 Y CB -0.316 38.146 38.460 0.003 0.000 0.975 370 Y HN -0.005 nan 8.280 nan 0.000 0.492 371 R N 0.611 121.231 120.500 0.201 0.000 2.096 371 R HA -0.227 4.114 4.340 0.000 0.000 0.240 371 R C 2.273 178.601 176.300 0.047 0.000 1.139 371 R CA 1.995 58.161 56.100 0.111 0.000 0.952 371 R CB -0.214 30.128 30.300 0.070 0.000 0.854 371 R HN 0.322 nan 8.270 nan 0.000 0.436 372 R N -1.154 119.332 120.500 -0.023 0.000 2.096 372 R HA -0.133 4.207 4.340 0.000 0.000 0.235 372 R C 2.088 178.254 176.300 -0.224 0.000 1.127 372 R CA 1.846 57.853 56.100 -0.155 0.000 0.968 372 R CB -0.398 29.744 30.300 -0.264 0.000 0.861 372 R HN 0.524 nan 8.270 nan 0.000 0.440 373 H N -0.266 118.772 119.070 -0.052 0.000 2.482 373 H HA 0.108 4.664 4.556 0.000 0.000 0.286 373 H C 1.776 177.032 175.328 -0.120 0.000 1.017 373 H CA 0.536 56.518 56.048 -0.111 0.000 1.322 373 H CB 0.160 29.832 29.762 -0.150 0.000 1.426 373 H HN 0.154 nan 8.280 nan 0.000 0.546 374 N N 0.338 119.109 118.700 0.119 0.000 2.270 374 N HA -0.076 4.664 4.740 0.000 0.000 0.181 374 N C 1.676 177.254 175.510 0.115 0.000 1.016 374 N CA 0.786 53.959 53.050 0.206 0.000 0.870 374 N CB 0.223 38.878 38.487 0.280 0.000 0.979 374 N HN 0.339 nan 8.380 nan 0.000 0.431 375 I N 1.078 121.673 120.570 0.041 0.000 2.133 375 I HA -0.225 3.945 4.170 0.000 0.000 0.238 375 I C 2.672 178.756 176.117 -0.055 0.000 1.074 375 I CA 0.934 62.233 61.300 -0.001 0.000 1.342 375 I CB -0.217 37.769 38.000 -0.023 0.000 1.053 375 I HN 0.033 nan 8.210 nan 0.000 0.404 376 R N 0.820 121.263 120.500 -0.094 0.000 2.117 376 R HA -0.187 4.153 4.340 0.000 0.000 0.243 376 R C 1.836 178.055 176.300 -0.135 0.000 1.143 376 R CA 1.836 57.871 56.100 -0.109 0.000 0.968 376 R CB -0.079 30.151 30.300 -0.116 0.000 0.863 376 R HN 0.467 nan 8.270 nan 0.000 0.444 377 N N -1.428 117.098 118.700 -0.290 0.000 2.482 377 N HA -0.003 4.737 4.740 0.000 0.000 0.179 377 N C 0.442 175.720 175.510 -0.387 0.000 1.039 377 N CA 0.753 53.489 53.050 -0.525 0.000 0.884 377 N CB 0.389 38.066 38.487 -1.350 0.000 1.113 377 N HN 0.134 nan 8.380 nan 0.000 0.440 378 F N 0.874 120.875 119.950 0.086 0.000 2.706 378 F HA 0.281 4.808 4.527 0.000 0.000 0.313 378 F C 1.244 177.122 175.800 0.130 0.000 1.096 378 F CA -0.874 57.216 58.000 0.150 0.000 1.219 378 F CB -0.245 38.854 39.000 0.165 0.000 1.051 378 F HN -0.199 nan 8.300 nan 0.000 0.568 379 S N 0.261 116.018 115.700 0.094 0.000 2.655 379 S HA 0.602 5.072 4.470 0.000 0.000 0.265 379 S C 1.705 175.971 174.600 -0.557 0.000 1.240 379 S CA -0.099 57.995 58.200 -0.177 0.000 0.986 379 S CB 1.302 64.430 63.200 -0.120 0.000 0.985 379 S HN 0.135 nan 8.310 nan 0.000 0.562 380 A N 0.602 122.758 122.820 -1.106 0.000 1.986 380 A HA 0.075 4.395 4.320 0.000 0.000 0.220 380 A C 1.954 179.259 177.584 -0.464 0.000 1.171 380 A CA 1.748 53.091 52.037 -1.157 0.000 0.640 380 A CB -1.628 16.747 19.000 -1.040 0.000 0.811 380 A HN 1.222 nan 8.150 nan 0.000 0.451 381 G N -0.755 107.866 108.800 -0.298 0.000 3.141 381 G HA2 0.398 4.358 3.960 0.000 0.000 0.218 381 G HA3 0.398 4.358 3.960 0.000 0.000 0.218 381 G C 0.725 175.562 174.900 -0.105 0.000 1.170 381 G CA 0.422 45.427 45.100 -0.159 0.000 0.769 381 G HN 0.754 nan 8.290 nan 0.000 0.546 382 G N 0.300 109.042 108.800 -0.096 0.000 2.414 382 G HA2 0.277 4.237 3.960 0.000 0.000 0.236 382 G HA3 0.277 4.237 3.960 0.000 0.000 0.236 382 G C 1.324 176.232 174.900 0.013 0.000 1.293 382 G CA 0.270 45.351 45.100 -0.032 0.000 0.869 382 G HN 0.585 nan 8.290 nan 0.000 0.556 383 V N 0.487 120.408 119.914 0.012 0.000 2.867 383 V HA -0.083 4.037 4.120 0.000 0.000 0.260 383 V C 1.927 178.026 176.094 0.009 0.000 1.099 383 V CA 1.354 63.658 62.300 0.007 0.000 1.122 383 V CB -0.941 30.874 31.823 -0.013 0.000 0.708 383 V HN 0.520 nan 8.190 nan 0.000 0.490 384 F N 1.129 121.036 119.950 -0.072 0.000 2.164 384 F HA 0.191 4.718 4.527 0.000 0.000 0.287 384 F C 2.504 178.418 175.800 0.190 0.000 1.086 384 F CA 1.512 59.513 58.000 0.001 0.000 1.249 384 F CB -0.639 38.262 39.000 -0.165 0.000 1.059 384 F HN 0.201 nan 8.300 nan 0.000 0.490 385 E N 0.690 121.123 120.200 0.388 0.000 2.085 385 E HA -0.252 4.098 4.350 0.000 0.000 0.194 385 E C 1.985 178.693 176.600 0.180 0.000 0.994 385 E CA 1.776 58.387 56.400 0.351 0.000 0.801 385 E CB -0.422 29.499 29.700 0.368 0.000 0.743 385 E HN 0.434 nan 8.360 nan 0.000 0.453 386 Q N -0.099 119.753 119.800 0.087 0.000 2.118 386 Q HA -0.242 4.098 4.340 0.000 0.000 0.211 386 Q C 1.821 177.814 176.000 -0.010 0.000 0.998 386 Q CA 1.921 57.736 55.803 0.019 0.000 0.872 386 Q CB -0.272 28.459 28.738 -0.012 0.000 0.925 386 Q HN 0.424 nan 8.270 nan 0.000 0.414 387 D N 0.155 120.555 120.400 -0.001 0.000 2.123 387 D HA -0.110 4.530 4.640 0.000 0.000 0.200 387 D C 1.451 177.634 176.300 -0.195 0.000 0.976 387 D CA 0.828 54.776 54.000 -0.087 0.000 0.831 387 D CB -0.308 40.435 40.800 -0.094 0.000 0.974 387 D HN 0.223 nan 8.370 nan 0.000 0.469 388 D N 0.484 120.801 120.400 -0.137 0.000 2.108 388 D HA -0.130 4.510 4.640 0.000 0.000 0.190 388 D C 2.077 177.804 176.300 -0.956 0.000 0.995 388 D CA 1.555 55.265 54.000 -0.484 0.000 0.834 388 D CB -0.408 40.243 40.800 -0.249 0.000 0.967 388 D HN 0.260 nan 8.370 nan 0.000 0.446 389 G N 0.533 108.997 108.800 -0.560 0.000 2.509 389 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 389 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 389 G C 1.490 176.297 174.900 -0.154 0.000 1.124 389 G CA 0.649 45.564 45.100 -0.309 0.000 0.776 389 G HN 0.211 nan 8.290 nan 0.000 0.547 390 E N 1.432 121.522 120.200 -0.184 0.000 2.072 390 E HA -0.088 4.262 4.350 0.000 0.000 0.191 390 E C 2.135 178.639 176.600 -0.160 0.000 0.985 390 E CA 1.521 57.848 56.400 -0.123 0.000 0.801 390 E CB -0.507 29.127 29.700 -0.110 0.000 0.750 390 E HN 0.587 nan 8.360 nan 0.000 0.452 391 N N -0.618 117.914 118.700 -0.280 0.000 2.084 391 N HA -0.158 4.582 4.740 0.000 0.000 0.190 391 N C 1.322 176.739 175.510 -0.155 0.000 1.030 391 N CA 1.334 54.230 53.050 -0.257 0.000 0.849 391 N CB -0.257 38.028 38.487 -0.337 0.000 1.012 391 N HN 0.287 nan 8.380 nan 0.000 0.423 392 W N 1.008 122.189 121.300 -0.197 0.000 2.402 392 W HA 0.049 4.709 4.660 -0.000 0.000 0.286 392 W C 2.039 178.444 176.519 -0.191 0.000 1.221 392 W CA 0.057 57.237 57.345 -0.276 0.000 1.257 392 W CB -1.242 28.119 29.460 -0.165 0.000 1.120 392 W HN -0.090 nan 8.180 nan 0.000 0.551 393 V N 0.892 120.867 119.914 0.103 0.000 2.287 393 V HA -0.285 3.835 4.120 0.000 0.000 0.248 393 V C 2.440 178.535 176.094 0.001 0.000 1.053 393 V CA 2.118 64.454 62.300 0.061 0.000 1.027 393 V CB -0.713 31.141 31.823 0.052 0.000 0.646 393 V HN 0.009 nan 8.190 nan 0.000 0.447 394 E N -0.182 119.994 120.200 -0.040 0.000 2.072 394 E HA -0.089 4.261 4.350 0.000 0.000 0.190 394 E C 2.189 178.733 176.600 -0.093 0.000 0.982 394 E CA 1.092 57.456 56.400 -0.060 0.000 0.803 394 E CB -0.306 29.349 29.700 -0.074 0.000 0.755 394 E HN 0.571 nan 8.360 nan 0.000 0.453 395 I N 0.909 121.379 120.570 -0.167 0.000 2.151 395 I HA -0.336 3.834 4.170 0.000 0.000 0.243 395 I C 2.623 178.632 176.117 -0.180 0.000 1.080 395 I CA 1.380 62.513 61.300 -0.279 0.000 1.339 395 I CB -0.242 37.378 38.000 -0.634 0.000 1.039 395 I HN 0.107 nan 8.210 nan 0.000 0.409 396 Q N 1.170 120.904 119.800 -0.111 0.000 2.119 396 Q HA -0.234 4.106 4.340 0.000 0.000 0.201 396 Q C 2.013 178.027 176.000 0.024 0.000 0.972 396 Q CA 1.678 57.494 55.803 0.021 0.000 0.847 396 Q CB -0.114 28.666 28.738 0.070 0.000 0.903 396 Q HN 0.216 nan 8.270 nan 0.000 0.433 397 K N -0.601 119.801 120.400 0.004 0.000 2.063 397 K HA -0.081 4.239 4.320 0.000 0.000 0.208 397 K C 1.856 178.460 176.600 0.006 0.000 1.048 397 K CA 1.861 58.154 56.287 0.009 0.000 0.928 397 K CB -1.021 31.480 32.500 0.002 0.000 0.713 397 K HN 0.282 nan 8.250 nan 0.000 0.442 398 G N 0.839 109.632 108.800 -0.013 0.000 2.442 398 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 398 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 398 G C 1.258 176.164 174.900 0.010 0.000 1.141 398 G CA 1.001 46.094 45.100 -0.011 0.000 0.763 398 G HN 0.332 nan 8.290 nan 0.000 0.554 399 L N 0.043 121.281 121.223 0.026 0.000 2.675 399 L HA 0.105 4.445 4.340 0.000 0.000 0.238 399 L C 2.710 179.617 176.870 0.061 0.000 1.155 399 L CA 0.074 54.948 54.840 0.056 0.000 0.881 399 L CB -0.253 41.868 42.059 0.103 0.000 1.008 399 L HN 0.223 nan 8.230 nan 0.000 0.443 400 R N 0.377 120.907 120.500 0.051 0.000 2.153 400 R HA 0.032 4.372 4.340 0.000 0.000 0.218 400 R C 1.316 177.656 176.300 0.067 0.000 1.072 400 R CA 0.443 56.577 56.100 0.057 0.000 0.990 400 R CB -0.160 30.168 30.300 0.046 0.000 0.889 400 R HN 0.323 nan 8.270 nan 0.000 0.452 401 G N -0.393 108.442 108.800 0.058 0.000 2.544 401 G HA2 -0.116 3.844 3.960 0.000 0.000 0.242 401 G HA3 -0.116 3.844 3.960 0.000 0.000 0.242 401 G C 0.075 175.034 174.900 0.098 0.000 1.247 401 G CA -0.363 44.781 45.100 0.074 0.000 0.840 401 G HN 0.210 nan 8.290 nan 0.000 0.578 402 Y N 1.219 121.534 120.300 0.025 0.000 2.133 402 Y HA -0.066 4.484 4.550 0.000 0.000 0.287 402 Y C 2.468 178.383 175.900 0.024 0.000 1.134 402 Y CA 1.980 60.095 58.100 0.026 0.000 1.133 402 Y CB 0.130 38.602 38.460 0.020 0.000 0.987 402 Y HN 0.367 nan 8.280 nan 0.000 0.502 403 K N 0.561 120.837 120.400 -0.206 0.000 2.155 403 K HA 0.015 4.335 4.320 0.000 0.000 0.203 403 K C 2.249 178.745 176.600 -0.174 0.000 1.052 403 K CA 0.944 57.061 56.287 -0.283 0.000 0.948 403 K CB -0.664 31.797 32.500 -0.066 0.000 0.728 403 K HN 0.462 nan 8.250 nan 0.000 0.448 404 A N 1.525 124.294 122.820 -0.085 0.000 2.125 404 A HA -0.142 4.178 4.320 0.000 0.000 0.219 404 A C 1.548 179.101 177.584 -0.052 0.000 1.156 404 A CA 1.357 53.365 52.037 -0.049 0.000 0.671 404 A CB -0.129 18.863 19.000 -0.013 0.000 0.794 404 A HN 0.248 nan 8.150 nan 0.000 0.459 405 K N -0.272 120.075 120.400 -0.090 0.000 2.387 405 K HA 0.078 4.398 4.320 0.000 0.000 0.203 405 K C 1.290 177.817 176.600 -0.123 0.000 1.030 405 K CA 0.653 56.900 56.287 -0.066 0.000 1.099 405 K CB 0.422 32.911 32.500 -0.019 0.000 0.863 405 K HN 0.513 nan 8.250 nan 0.000 0.529 406 S N -0.026 115.550 115.700 -0.205 0.000 2.548 406 S HA 0.076 4.546 4.470 0.000 0.000 0.215 406 S C 0.521 175.050 174.600 -0.118 0.000 0.976 406 S CA -0.181 57.883 58.200 -0.227 0.000 0.908 406 S CB 0.148 63.114 63.200 -0.389 0.000 0.781 406 S HN 0.151 nan 8.310 nan 0.000 0.519 407 Q N 1.804 121.552 119.800 -0.086 0.000 2.347 407 Q HA 0.472 4.812 4.340 0.000 0.000 0.271 407 Q C -2.938 173.037 176.000 -0.042 0.000 1.064 407 Q CA -2.500 53.270 55.803 -0.055 0.000 0.800 407 Q CB 2.412 31.121 28.738 -0.049 0.000 1.304 407 Q HN 0.208 nan 8.270 nan 0.000 0.438 408 P HA 0.031 nan 4.420 nan 0.000 0.268 408 P C -0.699 176.580 177.300 -0.034 0.000 1.205 408 P CA 0.132 63.207 63.100 -0.043 0.000 0.771 408 P CB 0.746 32.420 31.700 -0.043 0.000 0.858 409 L N 2.213 123.415 121.223 -0.034 0.000 2.395 409 L HA 0.235 4.575 4.340 0.000 0.000 0.269 409 L C 1.176 178.027 176.870 -0.030 0.000 1.133 409 L CA -0.510 54.318 54.840 -0.019 0.000 0.812 409 L CB -0.020 42.045 42.059 0.010 0.000 1.125 409 L HN 0.401 nan 8.230 nan 0.000 0.452 410 N N 1.359 120.051 118.700 -0.015 0.000 2.420 410 N HA 0.321 5.061 4.740 0.000 0.000 0.262 410 N C -0.296 175.209 175.510 -0.009 0.000 1.144 410 N CA -0.007 53.036 53.050 -0.012 0.000 0.952 410 N CB 0.734 39.220 38.487 -0.001 0.000 1.081 410 N HN 0.708 nan 8.380 nan 0.000 0.480 411 A N 3.636 126.444 122.820 -0.020 0.000 3.105 411 A HA 0.185 4.505 4.320 0.000 0.000 0.297 411 A C 0.429 178.005 177.584 -0.013 0.000 0.977 411 A CA -0.444 51.587 52.037 -0.010 0.000 1.020 411 A CB 0.219 19.206 19.000 -0.022 0.000 1.098 411 A HN 0.819 nan 8.150 nan 0.000 0.497 412 Q N -0.452 119.337 119.800 -0.017 0.000 2.352 412 Q HA 0.243 4.584 4.340 0.000 0.000 0.212 412 Q C 0.668 176.651 176.000 -0.028 0.000 0.888 412 Q CA -0.103 55.688 55.803 -0.021 0.000 0.934 412 Q CB 0.318 29.045 28.738 -0.018 0.000 1.093 412 Q HN 0.785 nan 8.270 nan 0.000 0.523 413 M N 0.665 120.240 119.600 -0.042 0.000 2.290 413 M HA 0.015 4.495 4.480 0.000 0.000 0.356 413 M C 0.594 176.870 176.300 -0.041 0.000 1.448 413 M CA 1.397 56.657 55.300 -0.067 0.000 0.993 413 M CB 0.211 32.727 32.600 -0.140 0.000 1.934 413 M HN 0.462 nan 8.290 nan 0.000 0.461 414 G N 4.249 113.037 108.800 -0.020 0.000 2.198 414 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 414 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 414 G C -0.318 174.578 174.900 -0.007 0.000 1.025 414 G CA -0.041 45.062 45.100 0.004 0.000 0.769 414 G HN 0.673 nan 8.290 nan 0.000 0.507 415 L N 0.717 121.932 121.223 -0.014 0.000 2.638 415 L HA 0.488 4.828 4.340 0.000 0.000 0.273 415 L C 1.552 178.414 176.870 -0.013 0.000 1.147 415 L CA 1.539 56.369 54.840 -0.017 0.000 0.941 415 L CB -0.156 41.892 42.059 -0.018 0.000 1.251 415 L HN 1.481 nan 8.230 nan 0.000 0.479 416 G N 4.163 112.954 108.800 -0.016 0.000 2.132 416 G HA2 -0.311 3.649 3.960 0.000 0.000 0.234 416 G HA3 -0.311 3.649 3.960 0.000 0.000 0.234 416 G C 0.880 175.780 174.900 -0.001 0.000 0.989 416 G CA 0.367 45.461 45.100 -0.011 0.000 0.676 416 G HN 0.609 nan 8.290 nan 0.000 0.522 417 R N 0.164 120.666 120.500 0.003 0.000 2.633 417 R HA 0.385 4.725 4.340 0.000 0.000 0.348 417 R C 0.251 176.568 176.300 0.028 0.000 1.100 417 R CA 0.185 56.295 56.100 0.016 0.000 1.068 417 R CB 0.716 31.027 30.300 0.018 0.000 1.351 417 R HN 0.239 nan 8.270 nan 0.000 0.575 418 S N 1.370 117.081 115.700 0.019 0.000 2.475 418 S HA 0.311 4.781 4.470 0.000 0.000 0.298 418 S C -0.663 173.964 174.600 0.045 0.000 1.119 418 S CA -0.775 57.441 58.200 0.026 0.000 1.085 418 S CB 1.579 64.774 63.200 -0.008 0.000 1.028 418 S HN 0.243 nan 8.310 nan 0.000 0.489 419 Q N -0.280 119.570 119.800 0.082 0.000 2.331 419 Q HA 0.534 4.874 4.340 0.000 0.000 0.272 419 Q C 0.152 176.235 176.000 0.138 0.000 1.062 419 Q CA -0.980 54.882 55.803 0.098 0.000 0.806 419 Q CB 0.858 29.658 28.738 0.103 0.000 1.312 419 Q HN 0.516 nan 8.270 nan 0.000 0.431 420 T N -1.918 112.709 114.554 0.120 0.000 3.148 420 T HA 0.180 4.530 4.350 0.000 0.000 0.253 420 T C 0.877 175.677 174.700 0.166 0.000 1.134 420 T CA 0.399 62.587 62.100 0.146 0.000 1.051 420 T CB -0.032 68.903 68.868 0.112 0.000 0.959 420 T HN 0.745 nan 8.240 nan 0.000 0.525 421 G N 0.661 109.552 108.800 0.153 0.000 4.637 421 G HA2 0.306 4.266 3.960 0.000 0.000 0.308 421 G HA3 0.306 4.266 3.960 0.000 0.000 0.308 421 G C -0.571 174.418 174.900 0.149 0.000 1.377 421 G CA -0.633 44.545 45.100 0.130 0.000 1.176 421 G HN 0.608 nan 8.290 nan 0.000 0.601 422 H N 1.701 120.854 119.070 0.138 0.000 2.722 422 H HA 0.280 4.836 4.556 0.000 0.000 0.328 422 H C -0.807 174.575 175.328 0.090 0.000 1.067 422 H CA -1.158 54.981 56.048 0.153 0.000 1.447 422 H CB 1.938 31.863 29.762 0.272 0.000 1.469 422 H HN 0.083 nan 8.280 nan 0.000 0.544 423 P HA -0.078 nan 4.420 nan 0.000 0.230 423 P C -0.068 177.171 177.300 -0.102 0.000 1.158 423 P CA 0.968 63.982 63.100 -0.143 0.000 0.769 423 P CB 0.657 32.236 31.700 -0.202 0.000 0.807 424 D N -1.907 118.485 120.400 -0.013 0.000 2.473 424 D HA 0.189 4.829 4.640 0.000 0.000 0.242 424 D C -0.057 175.834 176.300 -0.682 0.000 1.106 424 D CA 0.338 54.094 54.000 -0.407 0.000 0.854 424 D CB 0.323 40.716 40.800 -0.679 0.000 1.192 424 D HN 0.156 nan 8.370 nan 0.000 0.503 425 F N 1.425 121.602 119.950 0.378 0.000 2.561 425 F HA 0.394 4.921 4.527 0.000 0.000 0.313 425 F C -2.212 173.747 175.800 0.266 0.000 1.126 425 F CA -2.287 55.863 58.000 0.250 0.000 0.918 425 F CB 2.182 41.413 39.000 0.385 0.000 1.199 425 F HN -0.334 nan 8.300 nan 0.000 0.444 426 P HA 0.346 nan 4.420 nan 0.000 0.271 426 P C 0.329 177.898 177.300 0.449 0.000 1.218 426 P CA 0.339 63.597 63.100 0.263 0.000 0.780 426 P CB 1.127 32.865 31.700 0.063 0.000 0.901 427 G N 2.035 111.059 108.800 0.373 0.000 2.725 427 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 427 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 427 G C -0.318 174.792 174.900 0.350 0.000 1.357 427 G CA -0.550 44.802 45.100 0.419 0.000 0.866 427 G HN 0.802 nan 8.290 nan 0.000 0.548 428 N N -0.402 118.432 118.700 0.224 0.000 2.440 428 N HA 0.385 5.125 4.740 0.000 0.000 0.265 428 N C -0.315 175.265 175.510 0.117 0.000 1.239 428 N CA 0.570 53.680 53.050 0.100 0.000 0.909 428 N CB 0.727 39.191 38.487 -0.039 0.000 1.066 428 N HN 0.940 nan 8.380 nan 0.000 0.474 429 V N 2.057 122.053 119.914 0.137 0.000 2.668 429 V HA 0.734 4.854 4.120 0.000 0.000 0.304 429 V C 0.660 176.780 176.094 0.042 0.000 1.071 429 V CA -0.622 61.748 62.300 0.116 0.000 0.894 429 V CB 1.550 33.505 31.823 0.221 0.000 1.008 429 V HN 0.783 nan 8.190 nan 0.000 0.425 430 G N 1.933 110.705 108.800 -0.047 0.000 3.262 430 G HA2 0.526 4.486 3.960 0.000 0.000 0.229 430 G HA3 0.526 4.486 3.960 0.000 0.000 0.229 430 G C -1.613 173.255 174.900 -0.053 0.000 1.280 430 G CA -0.649 44.440 45.100 -0.018 0.000 0.951 430 G HN 0.458 nan 8.290 nan 0.000 0.589 431 Y N 0.161 120.375 120.300 -0.144 0.000 2.336 431 Y HA 0.311 4.862 4.550 0.000 0.000 0.331 431 Y C 1.612 177.346 175.900 -0.275 0.000 1.211 431 Y CA -0.214 57.778 58.100 -0.180 0.000 1.346 431 Y CB 1.648 40.056 38.460 -0.087 0.000 1.271 431 Y HN 0.306 nan 8.280 nan 0.000 0.538 432 V N 6.675 126.055 119.914 -0.889 0.000 2.324 432 V HA -0.289 3.831 4.120 0.000 0.000 0.250 432 V C 0.211 175.872 176.094 -0.722 0.000 1.060 432 V CA 1.912 63.642 62.300 -0.950 0.000 1.042 432 V CB -0.730 30.427 31.823 -1.110 0.000 0.650 432 V HN 0.700 nan 8.190 nan 0.000 0.450 433 Y N 1.295 121.124 120.300 -0.786 0.000 2.736 433 Y HA 0.737 5.287 4.550 0.000 0.000 0.339 433 Y C 0.396 176.133 175.900 -0.272 0.000 1.301 433 Y CA -0.526 57.325 58.100 -0.416 0.000 1.676 433 Y CB -0.625 37.646 38.460 -0.316 0.000 1.725 433 Y HN 0.361 nan 8.280 nan 0.000 0.466 434 A N 0.370 123.144 122.820 -0.077 0.000 2.524 434 A HA 0.766 5.086 4.320 0.000 0.000 0.286 434 A C 0.174 177.729 177.584 -0.048 0.000 1.203 434 A CA -0.802 51.202 52.037 -0.055 0.000 0.736 434 A CB 1.361 20.343 19.000 -0.031 0.000 1.322 434 A HN 0.454 nan 8.150 nan 0.000 0.424 435 E N -0.526 119.651 120.200 -0.038 0.000 2.734 435 E HA 0.068 4.418 4.350 0.000 0.000 0.211 435 E C 0.353 176.945 176.600 -0.014 0.000 0.991 435 E CA -0.140 56.255 56.400 -0.009 0.000 1.065 435 E CB 0.828 30.531 29.700 0.006 0.000 1.047 435 E HN 0.675 nan 8.360 nan 0.000 0.470 436 E N 1.840 122.014 120.200 -0.043 0.000 2.023 436 E HA -0.196 4.154 4.350 0.000 0.000 0.196 436 E C 1.962 178.511 176.600 -0.085 0.000 1.003 436 E CA 1.914 58.273 56.400 -0.067 0.000 0.809 436 E CB -0.144 29.504 29.700 -0.087 0.000 0.755 436 E HN 0.273 nan 8.360 nan 0.000 0.449 437 A N 0.644 123.404 122.820 -0.100 0.000 1.948 437 A HA -0.164 4.156 4.320 0.000 0.000 0.220 437 A C 2.413 179.956 177.584 -0.068 0.000 1.177 437 A CA 2.488 54.456 52.037 -0.114 0.000 0.636 437 A CB -1.053 17.901 19.000 -0.077 0.000 0.815 437 A HN 0.398 nan 8.150 nan 0.000 0.449 438 A N -0.457 122.354 122.820 -0.015 0.000 1.898 438 A HA -0.122 4.199 4.320 0.000 0.000 0.216 438 A C 2.232 179.876 177.584 0.100 0.000 1.181 438 A CA 1.362 53.412 52.037 0.021 0.000 0.620 438 A CB -0.441 18.629 19.000 0.117 0.000 0.819 438 A HN 0.551 nan 8.150 nan 0.000 0.442 439 R N -0.837 119.710 120.500 0.079 0.000 2.091 439 R HA -0.129 4.211 4.340 0.000 0.000 0.238 439 R C 2.380 178.712 176.300 0.052 0.000 1.136 439 R CA 1.259 57.407 56.100 0.079 0.000 0.959 439 R CB -0.683 29.616 30.300 -0.001 0.000 0.856 439 R HN 0.535 nan 8.270 nan 0.000 0.437 440 G N 0.782 109.558 108.800 -0.040 0.000 2.422 440 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 440 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 440 G C 1.404 176.238 174.900 -0.110 0.000 1.146 440 G CA 0.512 45.559 45.100 -0.088 0.000 0.769 440 G HN 0.185 nan 8.290 nan 0.000 0.547 441 M N -0.786 118.736 119.600 -0.131 0.000 2.067 441 M HA -0.039 4.441 4.480 0.000 0.000 0.260 441 M C 2.410 178.618 176.300 -0.152 0.000 1.069 441 M CA 1.487 56.676 55.300 -0.186 0.000 1.117 441 M CB -0.114 32.346 32.600 -0.233 0.000 1.334 441 M HN 0.386 nan 8.290 nan 0.000 0.407 442 Y N -1.739 118.565 120.300 0.007 0.000 2.314 442 Y HA -0.233 4.317 4.550 0.000 0.000 0.293 442 Y C 2.400 178.356 175.900 0.093 0.000 1.129 442 Y CA 1.533 59.636 58.100 0.005 0.000 1.201 442 Y CB -0.651 37.731 38.460 -0.129 0.000 0.999 442 Y HN 0.427 nan 8.280 nan 0.000 0.541 443 H N -0.853 118.273 119.070 0.093 0.000 2.319 443 H HA -0.229 4.327 4.556 0.000 0.000 0.299 443 H C 2.198 177.484 175.328 -0.071 0.000 1.092 443 H CA 2.390 58.444 56.048 0.011 0.000 1.302 443 H CB -0.275 29.465 29.762 -0.037 0.000 1.373 443 H HN 0.363 nan 8.280 nan 0.000 0.497 444 H N -1.268 117.627 119.070 -0.290 0.000 2.357 444 H HA -0.134 4.422 4.556 0.000 0.000 0.301 444 H C 2.110 177.132 175.328 -0.510 0.000 1.082 444 H CA 1.874 57.571 56.048 -0.584 0.000 1.342 444 H CB -0.639 28.552 29.762 -0.950 0.000 1.389 444 H HN 0.572 nan 8.280 nan 0.000 0.511 445 W N 0.595 121.588 121.300 -0.512 0.000 2.335 445 W HA -0.285 4.375 4.660 -0.000 0.000 0.311 445 W C 2.408 178.788 176.519 -0.231 0.000 1.213 445 W CA 2.126 59.364 57.345 -0.178 0.000 1.274 445 W CB -0.313 29.211 29.460 0.107 0.000 1.148 445 W HN 0.250 nan 8.180 nan 0.000 0.498 446 M N 1.135 120.747 119.600 0.020 0.000 2.159 446 M HA -0.200 4.280 4.480 0.000 0.000 0.263 446 M C 1.893 177.945 176.300 -0.414 0.000 1.063 446 M CA 1.930 57.108 55.300 -0.202 0.000 1.110 446 M CB -0.820 31.781 32.600 0.003 0.000 1.374 446 M HN 0.138 nan 8.290 nan 0.000 0.411 447 R N -0.270 119.943 120.500 -0.479 0.000 2.073 447 R HA -0.094 4.246 4.340 0.000 0.000 0.234 447 R C 2.305 178.303 176.300 -0.503 0.000 1.134 447 R CA 1.788 57.602 56.100 -0.477 0.000 0.952 447 R CB -0.431 29.568 30.300 -0.503 0.000 0.850 447 R HN 0.477 nan 8.270 nan 0.000 0.433 448 M N -0.088 119.127 119.600 -0.641 0.000 2.149 448 M HA -0.160 4.320 4.480 0.000 0.000 0.261 448 M C 2.203 178.201 176.300 -0.504 0.000 1.064 448 M CA 1.484 56.438 55.300 -0.575 0.000 1.102 448 M CB -0.196 32.094 32.600 -0.517 0.000 1.369 448 M HN 0.157 nan 8.290 nan 0.000 0.408 449 M N -0.573 118.671 119.600 -0.594 0.000 2.349 449 M HA -0.040 4.440 4.480 0.000 0.000 0.266 449 M C 2.081 178.150 176.300 -0.384 0.000 1.076 449 M CA 1.347 56.309 55.300 -0.564 0.000 1.126 449 M CB -0.661 31.415 32.600 -0.874 0.000 1.392 449 M HN 0.306 nan 8.290 nan 0.000 0.440 450 S N -1.295 114.197 115.700 -0.346 0.000 2.524 450 S HA 0.173 4.643 4.470 0.000 0.000 0.215 450 S C 0.385 174.868 174.600 -0.195 0.000 0.986 450 S CA -0.341 57.721 58.200 -0.229 0.000 0.911 450 S CB 0.126 63.211 63.200 -0.193 0.000 0.805 450 S HN 0.401 nan 8.310 nan 0.000 0.501 451 E N 2.758 122.812 120.200 -0.243 0.000 2.346 451 E HA 0.263 4.613 4.350 0.000 0.000 0.239 451 E C -2.452 173.997 176.600 -0.251 0.000 0.943 451 E CA -2.085 54.188 56.400 -0.212 0.000 0.751 451 E CB 1.558 31.132 29.700 -0.209 0.000 1.241 451 E HN 0.203 nan 8.360 nan 0.000 0.423 452 P HA -0.008 nan 4.420 nan 0.000 0.256 452 P C -0.310 176.884 177.300 -0.176 0.000 1.335 452 P CA 0.273 63.261 63.100 -0.187 0.000 0.808 452 P CB 0.328 31.956 31.700 -0.120 0.000 1.305 453 S N -0.836 114.746 115.700 -0.197 0.000 2.677 453 S HA 0.303 4.773 4.470 0.000 0.000 0.283 453 S C -0.067 174.479 174.600 -0.090 0.000 1.159 453 S CA -0.635 57.505 58.200 -0.100 0.000 1.001 453 S CB 0.338 63.517 63.200 -0.035 0.000 1.032 453 S HN 0.012 nan 8.310 nan 0.000 0.487 454 W N 3.394 124.715 121.300 0.035 0.000 2.721 454 W HA 0.059 4.719 4.660 0.000 0.000 0.245 454 W C 2.211 178.749 176.519 0.032 0.000 1.276 454 W CA 0.519 57.896 57.345 0.053 0.000 1.342 454 W CB 0.097 29.593 29.460 0.060 0.000 1.135 454 W HN 0.886 nan 8.180 nan 0.000 0.654 455 A N -0.259 122.684 122.820 0.206 0.000 2.015 455 A HA -0.165 4.155 4.320 0.000 0.000 0.219 455 A C 1.879 179.524 177.584 0.102 0.000 1.163 455 A CA 2.164 54.278 52.037 0.129 0.000 0.646 455 A CB -0.804 18.244 19.000 0.080 0.000 0.806 455 A HN 0.288 nan 8.150 nan 0.000 0.448 456 T N -3.363 111.243 114.554 0.087 0.000 2.978 456 T HA 0.279 4.629 4.350 0.000 0.000 0.248 456 T C 1.649 176.409 174.700 0.101 0.000 1.018 456 T CA 0.360 62.499 62.100 0.065 0.000 1.026 456 T CB -0.138 68.740 68.868 0.017 0.000 1.032 456 T HN 0.184 nan 8.240 nan 0.000 0.485 457 L N 1.178 122.470 121.223 0.115 0.000 2.270 457 L HA 0.252 4.592 4.340 0.000 0.000 0.210 457 L C 1.289 178.473 176.870 0.524 0.000 1.104 457 L CA 0.276 55.220 54.840 0.173 0.000 0.804 457 L CB -0.066 41.859 42.059 -0.223 0.000 0.937 457 L HN 0.329 nan 8.230 nan 0.000 0.450 458 K N 0.728 121.422 120.400 0.489 0.000 2.187 458 K HA 0.208 4.528 4.320 0.000 0.000 0.247 458 K C -2.364 174.036 176.600 -0.333 0.000 1.019 458 K CA -1.318 55.095 56.287 0.211 0.000 0.893 458 K CB -0.486 32.096 32.500 0.135 0.000 1.025 458 K HN -0.142 nan 8.250 nan 0.000 0.500 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.591 63.100 -0.848 0.000 0.800 459 P CB 0.000 31.166 31.700 -0.890 0.000 0.726