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 2xsh_1_E 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 0.000 175.411 175.510 -0.164 0.000 1.280 18 N CA 0.000 53.006 53.050 -0.073 0.000 0.885 18 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 19 W N 2.630 123.927 121.300 -0.005 0.000 2.294 19 W HA 0.346 5.009 4.660 0.005 0.000 0.314 19 W C 0.685 177.188 176.519 -0.027 0.000 1.044 19 W CA -0.490 56.849 57.345 -0.011 0.000 1.284 19 W CB 1.281 30.733 29.460 -0.012 0.000 1.231 19 W HN 0.463 nan 8.180 nan 0.000 0.419 20 T N 1.177 115.835 114.554 0.173 0.000 2.900 20 T HA 0.131 4.485 4.350 0.007 0.000 0.307 20 T C -1.706 173.059 174.700 0.108 0.000 1.065 20 T CA -1.197 60.963 62.100 0.101 0.000 1.105 20 T CB 1.447 70.345 68.868 0.050 0.000 0.979 20 T HN 0.139 nan 8.240 nan 0.000 0.544 21 P HA -0.059 nan 4.420 nan 0.000 0.216 21 P C 1.281 178.586 177.300 0.009 0.000 1.150 21 P CA 0.949 64.047 63.100 -0.004 0.000 0.837 21 P CB 0.076 31.758 31.700 -0.030 0.000 0.786 22 E N 0.151 120.367 120.200 0.026 0.000 2.033 22 E HA -0.192 4.162 4.350 0.007 0.000 0.199 22 E C 2.216 178.857 176.600 0.068 0.000 1.011 22 E CA 1.817 58.237 56.400 0.033 0.000 0.815 22 E CB -1.534 28.183 29.700 0.029 0.000 0.755 22 E HN 0.115 nan 8.360 nan 0.000 0.451 23 A N 0.546 123.437 122.820 0.117 0.000 1.948 23 A HA -0.226 4.098 4.320 0.007 0.000 0.220 23 A C 2.315 180.049 177.584 0.250 0.000 1.177 23 A CA 1.643 53.809 52.037 0.215 0.000 0.636 23 A CB -0.806 18.368 19.000 0.290 0.000 0.815 23 A HN 0.238 nan 8.150 nan 0.000 0.449 24 I N -1.299 119.367 120.570 0.160 0.000 2.233 24 I HA -0.219 3.955 4.170 0.007 0.000 0.243 24 I C 2.694 178.796 176.117 -0.026 0.000 1.093 24 I CA 1.111 62.408 61.300 -0.005 0.000 1.380 24 I CB -0.332 37.587 38.000 -0.135 0.000 1.067 24 I HN 0.274 nan 8.210 nan 0.000 0.413 25 R N 0.606 121.093 120.500 -0.021 0.000 2.159 25 R HA -0.134 4.210 4.340 0.007 0.000 0.237 25 R C 2.123 178.434 176.300 0.017 0.000 1.131 25 R CA 1.385 57.471 56.100 -0.023 0.000 0.982 25 R CB -0.582 29.706 30.300 -0.021 0.000 0.868 25 R HN 0.436 nan 8.270 nan 0.000 0.453 26 G N 0.116 108.941 108.800 0.042 0.000 2.920 26 G HA2 -0.061 3.903 3.960 0.007 0.000 0.208 26 G HA3 -0.061 3.903 3.960 0.007 0.000 0.208 26 G C 1.251 176.178 174.900 0.046 0.000 1.159 26 G CA -0.130 44.999 45.100 0.049 0.000 0.784 26 G HN 0.145 nan 8.290 nan 0.000 0.535 27 L N -0.181 121.070 121.223 0.047 0.000 2.313 27 L HA 0.171 4.515 4.340 0.007 0.000 0.214 27 L C 0.137 176.990 176.870 -0.028 0.000 1.119 27 L CA 0.303 55.153 54.840 0.018 0.000 0.809 27 L CB 0.226 42.308 42.059 0.038 0.000 0.933 27 L HN -0.047 nan 8.230 nan 0.000 0.449 28 V N -0.475 119.446 119.914 0.012 0.000 2.569 28 V HA 0.290 4.414 4.120 0.007 0.000 0.301 28 V C -1.272 174.843 176.094 0.035 0.000 1.044 28 V CA -0.740 61.562 62.300 0.002 0.000 0.874 28 V CB 2.318 34.185 31.823 0.074 0.000 1.002 28 V HN -0.070 nan 8.190 nan 0.000 0.424 29 D N 3.585 123.992 120.400 0.012 0.000 2.446 29 D HA 0.264 4.908 4.640 0.007 0.000 0.251 29 D C 0.906 177.216 176.300 0.015 0.000 1.137 29 D CA -0.382 53.632 54.000 0.023 0.000 0.890 29 D CB 1.955 42.756 40.800 0.003 0.000 1.071 29 D HN 0.713 nan 8.370 nan 0.000 0.528 30 Q N 2.143 121.963 119.800 0.032 0.000 2.378 30 Q HA -0.041 4.303 4.340 0.007 0.000 0.205 30 Q C 0.554 176.529 176.000 -0.041 0.000 0.954 30 Q CA 0.851 56.645 55.803 -0.015 0.000 0.901 30 Q CB 0.290 28.981 28.738 -0.079 0.000 0.981 30 Q HN 0.270 nan 8.270 nan 0.000 0.483 31 E N 1.844 122.025 120.200 -0.032 0.000 2.112 31 E HA -0.060 4.294 4.350 0.007 0.000 0.190 31 E C 1.546 178.134 176.600 -0.021 0.000 0.979 31 E CA 0.911 57.292 56.400 -0.031 0.000 0.814 31 E CB 0.041 29.727 29.700 -0.023 0.000 0.762 31 E HN 0.481 nan 8.360 nan 0.000 0.460 32 K N -0.183 120.207 120.400 -0.016 0.000 2.314 32 K HA 0.104 4.428 4.320 0.007 0.000 0.198 32 K C 0.677 177.266 176.600 -0.018 0.000 1.045 32 K CA 0.553 56.831 56.287 -0.015 0.000 0.988 32 K CB 0.514 33.007 32.500 -0.012 0.000 0.783 32 K HN 0.195 nan 8.250 nan 0.000 0.484 33 G N 2.129 110.916 108.800 -0.021 0.000 2.341 33 G HA2 -0.225 3.739 3.960 0.007 0.000 0.278 33 G HA3 -0.225 3.739 3.960 0.007 0.000 0.278 33 G C -0.479 174.399 174.900 -0.036 0.000 1.111 33 G CA -0.213 44.872 45.100 -0.024 0.000 0.982 33 G HN 0.116 nan 8.290 nan 0.000 0.502 34 L N -0.406 120.790 121.223 -0.046 0.000 2.408 34 L HA 0.752 5.096 4.340 0.007 0.000 0.268 34 L C 0.158 176.963 176.870 -0.108 0.000 0.986 34 L CA -1.070 53.732 54.840 -0.063 0.000 0.820 34 L CB 2.096 44.130 42.059 -0.042 0.000 1.303 34 L HN 0.132 nan 8.230 nan 0.000 0.411 35 L N 2.071 123.203 121.223 -0.152 0.000 2.381 35 L HA 0.450 4.794 4.340 0.007 0.000 0.274 35 L C -0.602 176.155 176.870 -0.187 0.000 0.988 35 L CA -0.636 54.051 54.840 -0.255 0.000 0.824 35 L CB 2.178 43.967 42.059 -0.451 0.000 1.263 35 L HN 0.477 nan 8.230 nan 0.000 0.410 36 D N 4.780 125.067 120.400 -0.189 0.000 2.343 36 D HA 0.136 4.780 4.640 0.007 0.000 0.255 36 D C -1.702 174.498 176.300 -0.167 0.000 1.187 36 D CA -1.618 52.307 54.000 -0.125 0.000 0.875 36 D CB 1.917 42.673 40.800 -0.073 0.000 1.136 36 D HN 0.238 nan 8.370 nan 0.000 0.469 37 P HA -0.036 nan 4.420 nan 0.000 0.225 37 P C 1.130 178.449 177.300 0.030 0.000 1.148 37 P CA 0.592 63.730 63.100 0.062 0.000 0.779 37 P CB 0.256 32.008 31.700 0.087 0.000 0.780 38 R N 0.230 120.718 120.500 -0.021 0.000 2.152 38 R HA -0.086 4.258 4.340 0.007 0.000 0.232 38 R C 2.363 178.600 176.300 -0.104 0.000 1.117 38 R CA 1.196 57.304 56.100 0.014 0.000 0.981 38 R CB -1.029 29.337 30.300 0.111 0.000 0.870 38 R HN 0.339 nan 8.270 nan 0.000 0.451 39 I N -2.209 118.157 120.570 -0.340 0.000 2.315 39 I HA -0.304 3.870 4.170 0.007 0.000 0.251 39 I C 1.139 176.891 176.117 -0.607 0.000 1.125 39 I CA 1.670 62.603 61.300 -0.612 0.000 1.392 39 I CB -0.489 36.822 38.000 -1.148 0.000 1.065 39 I HN 0.074 nan 8.210 nan 0.000 0.424 40 Y N 0.968 121.068 120.300 -0.335 0.000 2.523 40 Y HA 0.370 4.925 4.550 0.007 0.000 0.279 40 Y C 2.430 178.263 175.900 -0.112 0.000 1.139 40 Y CA 0.384 58.283 58.100 -0.334 0.000 1.296 40 Y CB 0.092 38.326 38.460 -0.377 0.000 1.045 40 Y HN 0.264 nan 8.280 nan 0.000 0.538 41 A N -1.504 121.370 122.820 0.089 0.000 2.140 41 A HA 0.044 4.368 4.320 0.007 0.000 0.199 41 A C 0.304 177.957 177.584 0.114 0.000 1.416 41 A CA -0.256 51.845 52.037 0.107 0.000 1.018 41 A CB 0.180 19.251 19.000 0.118 0.000 1.117 41 A HN 0.148 nan 8.150 nan 0.000 0.480 42 D N 0.424 120.901 120.400 0.128 0.000 2.401 42 D HA 0.086 4.730 4.640 0.007 0.000 0.254 42 D C 0.849 177.279 176.300 0.217 0.000 1.192 42 D CA 0.144 54.259 54.000 0.191 0.000 0.885 42 D CB 1.308 42.259 40.800 0.251 0.000 1.147 42 D HN 0.248 nan 8.370 nan 0.000 0.478 43 Q N 2.336 122.264 119.800 0.213 0.000 2.084 43 Q HA -0.135 4.209 4.340 0.007 0.000 0.202 43 Q C 1.759 177.930 176.000 0.284 0.000 0.978 43 Q CA 1.550 57.490 55.803 0.229 0.000 0.844 43 Q CB -0.127 28.710 28.738 0.166 0.000 0.898 43 Q HN 0.397 nan 8.270 nan 0.000 0.426 44 S N -0.189 115.692 115.700 0.302 0.000 2.368 44 S HA -0.063 4.411 4.470 0.007 0.000 0.225 44 S C 1.732 176.480 174.600 0.247 0.000 1.030 44 S CA 1.153 59.553 58.200 0.334 0.000 0.999 44 S CB -0.283 63.228 63.200 0.518 0.000 0.844 44 S HN 0.400 nan 8.310 nan 0.000 0.459 45 L N -0.193 121.123 121.223 0.156 0.000 2.201 45 L HA -0.117 4.227 4.340 0.007 0.000 0.212 45 L C 2.279 179.241 176.870 0.153 0.000 1.105 45 L CA 1.242 56.060 54.840 -0.036 0.000 0.775 45 L CB -0.528 41.452 42.059 -0.132 0.000 0.913 45 L HN 0.349 nan 8.230 nan 0.000 0.440 46 Y N 1.319 121.706 120.300 0.144 0.000 2.133 46 Y HA -0.269 4.287 4.550 0.010 0.000 0.287 46 Y C 2.466 178.465 175.900 0.165 0.000 1.134 46 Y CA 1.815 60.033 58.100 0.197 0.000 1.133 46 Y CB -0.155 38.407 38.460 0.169 0.000 0.987 46 Y HN 0.119 nan 8.280 nan 0.000 0.502 47 E N -0.392 119.853 120.200 0.074 0.000 2.160 47 E HA -0.197 4.157 4.350 0.007 0.000 0.195 47 E C 2.041 178.604 176.600 -0.062 0.000 0.991 47 E CA 1.137 57.522 56.400 -0.025 0.000 0.810 47 E CB -0.198 29.560 29.700 0.096 0.000 0.742 47 E HN 0.326 nan 8.360 nan 0.000 0.466 48 L N 0.940 122.148 121.223 -0.024 0.000 2.093 48 L HA -0.137 4.207 4.340 0.007 0.000 0.208 48 L C 2.015 178.830 176.870 -0.090 0.000 1.085 48 L CA 1.663 56.467 54.840 -0.060 0.000 0.755 48 L CB -0.865 41.144 42.059 -0.084 0.000 0.904 48 L HN 0.197 nan 8.230 nan 0.000 0.435 49 E N -0.382 119.787 120.200 -0.052 0.000 2.118 49 E HA -0.219 4.135 4.350 0.007 0.000 0.195 49 E C 2.338 178.973 176.600 0.058 0.000 0.992 49 E CA 0.840 57.262 56.400 0.037 0.000 0.804 49 E CB -0.051 29.839 29.700 0.316 0.000 0.741 49 E HN 0.424 nan 8.360 nan 0.000 0.458 50 L N 0.638 121.821 121.223 -0.067 0.000 2.141 50 L HA -0.184 4.160 4.340 0.007 0.000 0.209 50 L C 2.623 179.504 176.870 0.018 0.000 1.094 50 L CA 1.125 55.949 54.840 -0.026 0.000 0.763 50 L CB -0.288 41.653 42.059 -0.197 0.000 0.908 50 L HN 0.201 nan 8.230 nan 0.000 0.437 51 E N 0.150 120.331 120.200 -0.032 0.000 2.033 51 E HA -0.138 4.216 4.350 0.007 0.000 0.189 51 E C 2.290 178.869 176.600 -0.035 0.000 0.979 51 E CA 0.562 56.944 56.400 -0.031 0.000 0.802 51 E CB 0.204 29.875 29.700 -0.049 0.000 0.763 51 E HN 0.298 nan 8.360 nan 0.000 0.449 52 R N -0.039 120.410 120.500 -0.086 0.000 2.210 52 R HA 0.054 4.398 4.340 0.007 0.000 0.203 52 R C 1.985 178.191 176.300 -0.157 0.000 1.010 52 R CA 0.505 56.514 56.100 -0.151 0.000 1.008 52 R CB 0.615 30.777 30.300 -0.230 0.000 0.923 52 R HN 0.185 nan 8.270 nan 0.000 0.469 53 V N -1.015 118.820 119.914 -0.132 0.000 2.840 53 V HA 0.024 4.148 4.120 0.007 0.000 0.234 53 V C 1.515 177.471 176.094 -0.231 0.000 1.159 53 V CA 0.717 62.899 62.300 -0.197 0.000 1.194 53 V CB -0.325 31.317 31.823 -0.302 0.000 0.971 53 V HN 0.007 nan 8.190 nan 0.000 0.494 54 F N 1.827 121.734 119.950 -0.071 0.000 2.367 54 F HA 0.147 4.678 4.527 0.007 0.000 0.298 54 F C 2.348 178.195 175.800 0.079 0.000 1.094 54 F CA 1.276 59.241 58.000 -0.059 0.000 1.409 54 F CB -0.717 38.197 39.000 -0.143 0.000 1.064 54 F HN 0.245 nan 8.300 nan 0.000 0.528 55 G N 0.447 109.388 108.800 0.234 0.000 2.559 55 G HA2 -0.151 3.813 3.960 0.007 0.000 0.216 55 G HA3 -0.151 3.813 3.960 0.007 0.000 0.216 55 G C 1.280 176.349 174.900 0.282 0.000 1.126 55 G CA 0.555 45.816 45.100 0.268 0.000 0.778 55 G HN 0.477 nan 8.290 nan 0.000 0.543 56 R N -1.130 119.489 120.500 0.198 0.000 2.518 56 R HA 0.344 4.688 4.340 0.007 0.000 0.419 56 R C -0.360 176.087 176.300 0.245 0.000 0.902 56 R CA -0.299 55.937 56.100 0.226 0.000 1.146 56 R CB -0.000 30.506 30.300 0.344 0.000 1.652 56 R HN 0.059 nan 8.270 nan 0.000 0.555 57 S N 0.532 116.316 115.700 0.140 0.000 2.687 57 S HA 0.379 4.853 4.470 0.007 0.000 0.283 57 S C -1.014 173.506 174.600 -0.133 0.000 1.170 57 S CA -0.597 57.710 58.200 0.178 0.000 1.008 57 S CB 0.704 64.060 63.200 0.260 0.000 1.026 57 S HN 0.255 nan 8.310 nan 0.000 0.541 58 W N 2.166 123.322 121.300 -0.239 0.000 2.387 58 W HA 0.466 5.130 4.660 0.006 0.000 0.310 58 W C -0.616 175.998 176.519 0.158 0.000 1.181 58 W CA -0.324 56.895 57.345 -0.210 0.000 1.333 58 W CB 0.010 29.108 29.460 -0.603 0.000 1.286 58 W HN 0.261 nan 8.180 nan 0.000 0.455 59 L N 4.946 126.374 121.223 0.343 0.000 2.325 59 L HA 0.451 4.795 4.340 0.007 0.000 0.278 59 L C -0.101 176.915 176.870 0.242 0.000 1.023 59 L CA -1.425 53.583 54.840 0.280 0.000 0.811 59 L CB 0.985 43.113 42.059 0.115 0.000 1.249 59 L HN 0.201 nan 8.230 nan 0.000 0.431 60 L N 3.164 124.429 121.223 0.070 0.000 2.367 60 L HA 0.208 4.552 4.340 0.007 0.000 0.275 60 L C 0.311 177.097 176.870 -0.140 0.000 1.129 60 L CA 0.584 55.242 54.840 -0.303 0.000 0.839 60 L CB 0.641 42.522 42.059 -0.296 0.000 1.133 60 L HN 0.587 nan 8.230 nan 0.000 0.453 61 L N 4.569 125.700 121.223 -0.154 0.000 2.642 61 L HA 0.559 4.903 4.340 0.007 0.000 0.233 61 L C 0.950 177.790 176.870 -0.050 0.000 1.077 61 L CA 0.363 55.159 54.840 -0.073 0.000 0.879 61 L CB -0.020 41.990 42.059 -0.082 0.000 1.151 61 L HN 0.889 nan 8.230 nan 0.000 0.495 62 G N -1.525 107.255 108.800 -0.033 0.000 2.356 62 G HA2 0.019 3.983 3.960 0.007 0.000 0.266 62 G HA3 0.019 3.983 3.960 0.007 0.000 0.266 62 G C -1.833 173.144 174.900 0.127 0.000 1.312 62 G CA -0.707 44.401 45.100 0.012 0.000 0.922 62 G HN -0.027 nan 8.290 nan 0.000 0.480 63 H N 0.411 119.523 119.070 0.070 0.000 2.616 63 H HA 0.456 5.016 4.556 0.007 0.000 0.353 63 H C 1.139 176.404 175.328 -0.104 0.000 1.170 63 H CA -0.106 55.881 56.048 -0.103 0.000 1.212 63 H CB 2.115 31.703 29.762 -0.291 0.000 1.653 63 H HN 0.633 nan 8.280 nan 0.000 0.537 64 E N 0.903 120.859 120.200 -0.406 0.000 2.160 64 E HA -0.163 4.191 4.350 0.007 0.000 0.195 64 E C 1.763 178.354 176.600 -0.016 0.000 0.991 64 E CA 1.611 57.905 56.400 -0.177 0.000 0.810 64 E CB 0.195 29.756 29.700 -0.231 0.000 0.742 64 E HN 0.590 nan 8.360 nan 0.000 0.466 65 S N -0.278 115.506 115.700 0.140 0.000 2.481 65 S HA -0.122 4.352 4.470 0.007 0.000 0.231 65 S C 1.475 176.042 174.600 -0.055 0.000 0.996 65 S CA 0.698 58.926 58.200 0.046 0.000 0.942 65 S CB -0.437 62.783 63.200 0.033 0.000 0.768 65 S HN 0.382 nan 8.310 nan 0.000 0.520 66 H N 1.121 120.199 119.070 0.012 0.000 2.456 66 H HA 0.097 4.657 4.556 0.007 0.000 0.296 66 H C 0.887 176.182 175.328 -0.054 0.000 1.079 66 H CA 1.178 57.188 56.048 -0.064 0.000 1.322 66 H CB 0.154 29.840 29.762 -0.127 0.000 1.388 66 H HN 0.498 nan 8.280 nan 0.000 0.538 67 V N -1.596 118.364 119.914 0.075 0.000 2.454 67 V HA 0.229 4.353 4.120 0.007 0.000 0.255 67 V C -2.301 173.810 176.094 0.029 0.000 1.009 67 V CA -1.369 60.957 62.300 0.043 0.000 1.149 67 V CB 1.356 33.215 31.823 0.060 0.000 1.418 67 V HN 0.057 nan 8.190 nan 0.000 0.567 68 P HA 0.086 nan 4.420 nan 0.000 0.220 68 P C 0.338 177.647 177.300 0.014 0.000 1.152 68 P CA 1.236 64.343 63.100 0.011 0.000 0.812 68 P CB 0.660 32.363 31.700 0.004 0.000 0.792 69 E N -0.483 119.727 120.200 0.016 0.000 2.249 69 E HA 0.252 4.606 4.350 0.007 0.000 0.263 69 E C -0.120 176.501 176.600 0.035 0.000 0.950 69 E CA -0.683 55.729 56.400 0.019 0.000 0.827 69 E CB 0.337 30.043 29.700 0.011 0.000 1.220 69 E HN -0.175 nan 8.360 nan 0.000 0.411 70 T N 0.915 115.490 114.554 0.036 0.000 2.849 70 T HA 0.222 4.576 4.350 0.007 0.000 0.289 70 T C 1.164 175.903 174.700 0.065 0.000 1.010 70 T CA 1.459 63.589 62.100 0.050 0.000 1.161 70 T CB -0.059 68.832 68.868 0.038 0.000 0.989 70 T HN 0.735 nan 8.240 nan 0.000 0.523 71 G N 3.496 112.357 108.800 0.102 0.000 2.205 71 G HA2 -0.232 3.732 3.960 0.007 0.000 0.261 71 G HA3 -0.232 3.732 3.960 0.007 0.000 0.261 71 G C -0.059 174.968 174.900 0.211 0.000 0.980 71 G CA -0.104 45.081 45.100 0.142 0.000 0.632 71 G HN 0.717 nan 8.290 nan 0.000 0.533 72 D N 0.820 121.296 120.400 0.128 0.000 2.458 72 D HA 0.496 5.140 4.640 0.007 0.000 0.243 72 D C 0.548 176.951 176.300 0.171 0.000 1.146 72 D CA 0.675 54.712 54.000 0.061 0.000 0.877 72 D CB 0.262 41.065 40.800 0.005 0.000 1.176 72 D HN 0.498 nan 8.370 nan 0.000 0.461 73 F N 0.445 120.455 119.950 0.101 0.000 2.588 73 F HA 0.655 5.186 4.527 0.006 0.000 0.314 73 F C -1.470 174.352 175.800 0.037 0.000 1.069 73 F CA -1.512 56.547 58.000 0.098 0.000 0.931 73 F CB 1.076 40.204 39.000 0.214 0.000 1.260 73 F HN 0.098 nan 8.300 nan 0.000 0.465 74 L N 2.960 124.296 121.223 0.187 0.000 2.356 74 L HA 0.857 5.201 4.340 0.007 0.000 0.277 74 L C -0.684 176.259 176.870 0.121 0.000 0.996 74 L CA -0.699 54.196 54.840 0.092 0.000 0.822 74 L CB 1.628 43.674 42.059 -0.022 0.000 1.256 74 L HN 1.013 nan 8.230 nan 0.000 0.413 75 A N 3.596 126.508 122.820 0.154 0.000 2.302 75 A HA 0.644 4.968 4.320 0.007 0.000 0.295 75 A C 0.040 177.665 177.584 0.068 0.000 1.235 75 A CA 0.195 52.254 52.037 0.037 0.000 0.876 75 A CB 0.484 19.519 19.000 0.058 0.000 1.133 75 A HN 0.783 nan 8.150 nan 0.000 0.533 76 T N 1.200 115.684 114.554 -0.118 0.000 2.591 76 T HA 0.701 5.055 4.350 0.007 0.000 0.274 76 T C -1.532 172.804 174.700 -0.607 0.000 0.945 76 T CA -0.326 61.676 62.100 -0.162 0.000 1.087 76 T CB 0.549 69.398 68.868 -0.032 0.000 1.416 76 T HN 0.464 nan 8.240 nan 0.000 0.514 77 Y N 0.112 120.080 120.300 -0.554 0.000 2.512 77 Y HA 0.686 5.241 4.550 0.008 0.000 0.348 77 Y C -0.151 175.607 175.900 -0.237 0.000 0.990 77 Y CA -0.893 56.906 58.100 -0.501 0.000 1.033 77 Y CB 2.248 40.150 38.460 -0.930 0.000 1.259 77 Y HN 0.417 nan 8.280 nan 0.000 0.461 78 M N 2.942 122.573 119.600 0.051 0.000 2.006 78 M HA 0.462 4.946 4.480 0.007 0.000 0.314 78 M C 0.449 176.834 176.300 0.141 0.000 0.926 78 M CA -0.047 55.317 55.300 0.105 0.000 0.906 78 M CB 1.133 33.775 32.600 0.071 0.000 1.422 78 M HN 0.986 nan 8.290 nan 0.000 0.397 79 G N 2.305 111.090 108.800 -0.024 0.000 2.536 79 G HA2 -0.234 3.730 3.960 0.007 0.000 0.277 79 G HA3 -0.234 3.730 3.960 0.007 0.000 0.277 79 G C 0.191 174.982 174.900 -0.182 0.000 1.155 79 G CA 0.081 44.994 45.100 -0.312 0.000 0.960 79 G HN 0.701 nan 8.290 nan 0.000 0.544 80 E N 1.380 121.532 120.200 -0.079 0.000 2.501 80 E HA 0.183 4.537 4.350 0.007 0.000 0.200 80 E C -0.648 176.063 176.600 0.185 0.000 1.016 80 E CA -0.205 56.200 56.400 0.008 0.000 0.921 80 E CB 0.460 30.157 29.700 -0.004 0.000 1.034 80 E HN 0.404 nan 8.360 nan 0.000 0.468 81 D N 3.569 124.079 120.400 0.184 0.000 2.316 81 D HA 0.125 4.769 4.640 0.007 0.000 0.245 81 D C -2.258 174.081 176.300 0.065 0.000 1.171 81 D CA -1.595 52.494 54.000 0.148 0.000 0.856 81 D CB 1.418 42.321 40.800 0.171 0.000 1.090 81 D HN 0.011 nan 8.370 nan 0.000 0.476 82 P HA 0.039 nan 4.420 nan 0.000 0.276 82 P C -0.278 176.820 177.300 -0.336 0.000 1.230 82 P CA -0.348 62.361 63.100 -0.651 0.000 0.776 82 P CB 1.240 32.646 31.700 -0.489 0.000 0.888 83 V N 1.130 120.802 119.914 -0.403 0.000 3.102 83 V HA 0.675 4.799 4.120 0.007 0.000 0.312 83 V C -0.701 175.152 176.094 -0.402 0.000 1.135 83 V CA -1.117 61.009 62.300 -0.290 0.000 1.022 83 V CB 2.170 33.877 31.823 -0.193 0.000 1.056 83 V HN 0.212 nan 8.190 nan 0.000 0.436 84 V N 3.343 122.901 119.914 -0.593 0.000 2.409 84 V HA 0.517 4.641 4.120 0.007 0.000 0.291 84 V C -0.060 175.691 176.094 -0.571 0.000 1.020 84 V CA -0.301 61.600 62.300 -0.665 0.000 0.848 84 V CB 1.395 32.543 31.823 -1.125 0.000 0.990 84 V HN 1.045 nan 8.190 nan 0.000 0.430 85 M N 6.622 126.068 119.600 -0.257 0.000 2.129 85 M HA 0.774 5.258 4.480 0.007 0.000 0.348 85 M C -1.394 174.909 176.300 0.005 0.000 1.116 85 M CA -0.322 54.898 55.300 -0.133 0.000 1.022 85 M CB 1.374 33.930 32.600 -0.074 0.000 1.599 85 M HN 0.579 nan 8.290 nan 0.000 0.449 86 V N 5.586 125.530 119.914 0.050 0.000 2.668 86 V HA 0.561 4.685 4.120 0.007 0.000 0.304 86 V C -1.133 175.060 176.094 0.164 0.000 1.071 86 V CA -0.791 61.623 62.300 0.189 0.000 0.894 86 V CB 1.977 34.013 31.823 0.356 0.000 1.008 86 V HN 1.027 nan 8.190 nan 0.000 0.425 87 R N 5.302 125.889 120.500 0.144 0.000 2.489 87 R HA 0.383 4.727 4.340 0.007 0.000 0.287 87 R C 0.026 176.397 176.300 0.119 0.000 1.053 87 R CA 0.345 56.508 56.100 0.106 0.000 1.036 87 R CB 0.576 30.923 30.300 0.078 0.000 0.966 87 R HN 0.803 nan 8.270 nan 0.000 0.432 88 Q N 3.110 122.968 119.800 0.097 0.000 2.180 88 Q HA 0.114 4.458 4.340 0.007 0.000 0.241 88 Q C 0.440 176.477 176.000 0.062 0.000 0.970 88 Q CA -0.480 55.378 55.803 0.090 0.000 0.919 88 Q CB 0.986 29.776 28.738 0.086 0.000 1.222 88 Q HN 0.659 nan 8.270 nan 0.000 0.482 89 K N 0.910 121.342 120.400 0.054 0.000 2.063 89 K HA -0.183 4.141 4.320 0.007 0.000 0.208 89 K C 0.877 177.494 176.600 0.029 0.000 1.048 89 K CA 1.845 58.154 56.287 0.037 0.000 0.928 89 K CB 0.089 32.608 32.500 0.030 0.000 0.713 89 K HN 0.622 nan 8.250 nan 0.000 0.442 90 D N 0.144 120.563 120.400 0.031 0.000 2.352 90 D HA -0.106 4.538 4.640 0.007 0.000 0.232 90 D C -0.117 176.197 176.300 0.022 0.000 1.055 90 D CA 0.494 54.508 54.000 0.024 0.000 0.891 90 D CB -0.004 40.809 40.800 0.023 0.000 0.897 90 D HN 0.228 nan 8.370 nan 0.000 0.529 91 K N -1.111 119.305 120.400 0.027 0.000 3.512 91 K HA -0.172 4.152 4.320 0.007 0.000 0.309 91 K C 0.133 176.748 176.600 0.024 0.000 1.350 91 K CA 0.887 57.187 56.287 0.022 0.000 0.960 91 K CB -1.983 30.523 32.500 0.011 0.000 1.290 91 K HN 0.473 nan 8.250 nan 0.000 0.454 92 S N 0.449 116.170 115.700 0.034 0.000 2.632 92 S HA 0.590 5.064 4.470 0.007 0.000 0.267 92 S C 0.270 174.901 174.600 0.052 0.000 1.276 92 S CA -0.816 57.407 58.200 0.038 0.000 0.998 92 S CB 1.236 64.462 63.200 0.044 0.000 0.953 92 S HN 0.244 nan 8.310 nan 0.000 0.547 93 I N 1.704 122.304 120.570 0.051 0.000 2.378 93 I HA 0.393 4.567 4.170 0.007 0.000 0.291 93 I C 0.032 176.192 176.117 0.072 0.000 0.992 93 I CA -0.702 60.633 61.300 0.058 0.000 1.154 93 I CB 1.518 39.539 38.000 0.036 0.000 1.315 93 I HN 0.481 nan 8.210 nan 0.000 0.448 94 K N 5.594 126.053 120.400 0.100 0.000 2.159 94 K HA 0.638 4.962 4.320 0.007 0.000 0.266 94 K C -1.030 175.610 176.600 0.066 0.000 0.975 94 K CA -0.677 55.689 56.287 0.132 0.000 0.865 94 K CB 2.592 35.233 32.500 0.234 0.000 1.087 94 K HN 0.259 nan 8.250 nan 0.000 0.446 95 V N 5.038 124.975 119.914 0.038 0.000 2.443 95 V HA 0.471 4.595 4.120 0.007 0.000 0.293 95 V C -0.823 175.271 176.094 0.000 0.000 1.021 95 V CA -0.903 61.327 62.300 -0.116 0.000 0.848 95 V CB 0.638 32.357 31.823 -0.173 0.000 0.998 95 V HN 0.661 nan 8.190 nan 0.000 0.424 96 F N 3.278 123.214 119.950 -0.023 0.000 2.593 96 F HA 0.835 5.366 4.527 0.007 0.000 0.320 96 F C -0.778 175.065 175.800 0.072 0.000 1.060 96 F CA -1.794 56.237 58.000 0.052 0.000 0.940 96 F CB 1.222 40.221 39.000 -0.000 0.000 1.268 96 F HN 0.318 nan 8.300 nan 0.000 0.475 97 L N 2.784 124.249 121.223 0.404 0.000 2.540 97 L HA 0.156 4.500 4.340 0.007 0.000 0.276 97 L C 0.443 177.383 176.870 0.117 0.000 1.212 97 L CA 0.400 55.379 54.840 0.232 0.000 0.893 97 L CB -0.235 41.886 42.059 0.104 0.000 1.138 97 L HN 0.763 nan 8.230 nan 0.000 0.491 98 N N 5.218 123.892 118.700 -0.042 0.000 3.254 98 N HA 0.084 4.828 4.740 0.007 0.000 0.308 98 N C -1.059 174.416 175.510 -0.057 0.000 1.281 98 N CA 0.230 53.218 53.050 -0.104 0.000 1.212 98 N CB -0.303 38.055 38.487 -0.216 0.000 1.478 98 N HN 0.706 nan 8.380 nan 0.000 0.548 99 Q N 1.301 121.089 119.800 -0.020 0.000 2.313 99 Q HA 0.165 4.509 4.340 0.007 0.000 0.255 99 Q C -1.442 174.567 176.000 0.015 0.000 0.944 99 Q CA -0.647 55.155 55.803 -0.002 0.000 0.881 99 Q CB 1.059 29.799 28.738 0.004 0.000 1.375 99 Q HN 0.353 nan 8.270 nan 0.000 0.422 100 C N 4.255 123.583 119.300 0.047 0.000 2.632 100 C HA 0.300 4.764 4.460 0.007 0.000 0.415 100 C C 1.492 176.582 174.990 0.168 0.000 1.332 100 C CA -0.061 59.040 59.018 0.139 0.000 1.874 100 C CB -0.180 27.668 27.740 0.179 0.000 2.596 100 C HN 0.965 nan 8.230 nan 0.000 0.590 101 R N 2.108 122.793 120.500 0.310 0.000 2.323 101 R HA -0.033 4.311 4.340 0.007 0.000 0.198 101 R C 1.825 178.291 176.300 0.276 0.000 0.988 101 R CA 0.433 56.759 56.100 0.377 0.000 1.041 101 R CB -0.291 30.387 30.300 0.630 0.000 0.926 101 R HN 0.862 nan 8.270 nan 0.000 0.476 102 H N 0.248 119.201 119.070 -0.195 0.000 2.290 102 H HA -0.004 4.557 4.556 0.007 0.000 0.306 102 H C 0.983 176.153 175.328 -0.264 0.000 1.049 102 H CA 1.152 56.853 56.048 -0.579 0.000 1.288 102 H CB 0.474 29.377 29.762 -1.431 0.000 1.406 102 H HN -0.092 nan 8.280 nan 0.000 0.515 103 R N -0.694 119.565 120.500 -0.401 0.000 2.600 103 R HA 0.180 4.524 4.340 0.007 0.000 0.392 103 R C 0.301 176.586 176.300 -0.025 0.000 1.032 103 R CA 0.594 56.526 56.100 -0.280 0.000 1.139 103 R CB 0.612 30.656 30.300 -0.427 0.000 1.400 103 R HN 0.728 nan 8.270 nan 0.000 0.566 104 G N 0.399 109.208 108.800 0.015 0.000 2.175 104 G HA2 -0.311 3.653 3.960 0.007 0.000 0.244 104 G HA3 -0.311 3.653 3.960 0.007 0.000 0.244 104 G C 0.073 175.008 174.900 0.059 0.000 0.982 104 G CA 0.272 45.398 45.100 0.043 0.000 0.641 104 G HN 0.281 nan 8.290 nan 0.000 0.527 105 M N 1.362 121.022 119.600 0.100 0.000 2.252 105 M HA 0.469 4.953 4.480 0.007 0.000 0.333 105 M C 0.889 177.222 176.300 0.056 0.000 1.111 105 M CA -0.723 54.633 55.300 0.093 0.000 1.140 105 M CB 0.318 33.020 32.600 0.171 0.000 1.538 105 M HN 0.301 nan 8.290 nan 0.000 0.448 106 R N 3.861 124.378 120.500 0.027 0.000 2.484 106 R HA 0.095 4.439 4.340 0.007 0.000 0.293 106 R C 0.520 176.826 176.300 0.009 0.000 1.023 106 R CA 0.140 56.239 56.100 -0.000 0.000 1.037 106 R CB 0.043 30.339 30.300 -0.006 0.000 0.951 106 R HN 0.930 nan 8.270 nan 0.000 0.418 107 I N 2.877 123.425 120.570 -0.036 0.000 2.235 107 I HA -0.133 4.041 4.170 0.007 0.000 0.241 107 I C 0.971 177.064 176.117 -0.039 0.000 1.085 107 I CA 0.634 61.916 61.300 -0.031 0.000 1.378 107 I CB 0.108 38.005 38.000 -0.173 0.000 1.076 107 I HN 0.540 nan 8.210 nan 0.000 0.415 108 C N 2.124 121.320 119.300 -0.173 0.000 2.255 108 C HA 0.361 4.825 4.460 0.007 0.000 0.326 108 C C 1.437 176.383 174.990 -0.073 0.000 1.258 108 C CA -0.536 58.362 59.018 -0.199 0.000 1.676 108 C CB -0.370 27.041 27.740 -0.550 0.000 2.314 108 C HN 0.373 nan 8.230 nan 0.000 0.509 109 R N 2.982 123.496 120.500 0.022 0.000 2.397 109 R HA 0.171 4.515 4.340 0.007 0.000 0.241 109 R C 0.669 177.028 176.300 0.098 0.000 0.914 109 R CA 0.049 56.182 56.100 0.055 0.000 1.071 109 R CB 0.383 30.719 30.300 0.059 0.000 1.116 109 R HN 0.815 nan 8.270 nan 0.000 0.524 110 S N -1.173 114.625 115.700 0.164 0.000 2.726 110 S HA 0.287 4.761 4.470 0.007 0.000 0.308 110 S C 0.146 174.888 174.600 0.236 0.000 1.115 110 S CA -0.942 57.379 58.200 0.201 0.000 0.965 110 S CB 1.919 65.270 63.200 0.251 0.000 1.145 110 S HN -0.175 nan 8.310 nan 0.000 0.532 111 D N 0.980 121.468 120.400 0.147 0.000 2.144 111 D HA 0.351 4.995 4.640 0.007 0.000 0.200 111 D C 0.769 177.124 176.300 0.092 0.000 0.978 111 D CA 1.766 55.819 54.000 0.089 0.000 0.833 111 D CB -0.149 40.645 40.800 -0.011 0.000 0.961 111 D HN 0.845 nan 8.370 nan 0.000 0.470 112 A N -1.669 121.157 122.820 0.010 0.000 2.566 112 A HA 0.665 4.989 4.320 0.007 0.000 0.290 112 A C -0.178 176.998 177.584 -0.681 0.000 1.071 112 A CA -0.046 51.783 52.037 -0.346 0.000 0.658 112 A CB 1.162 20.022 19.000 -0.234 0.000 1.285 112 A HN 0.346 nan 8.150 nan 0.000 0.427 113 G N -0.033 108.062 108.800 -1.174 0.000 2.368 113 G HA2 0.404 4.368 3.960 0.007 0.000 0.269 113 G HA3 0.404 4.368 3.960 0.007 0.000 0.269 113 G C -1.823 172.639 174.900 -0.730 0.000 1.291 113 G CA -0.022 44.606 45.100 -0.787 0.000 0.903 113 G HN 1.256 nan 8.290 nan 0.000 0.483 114 N N 0.343 118.931 118.700 -0.187 0.000 2.296 114 N HA 0.665 5.409 4.740 0.007 0.000 0.294 114 N C -0.668 174.985 175.510 0.239 0.000 1.033 114 N CA 0.231 53.312 53.050 0.051 0.000 0.839 114 N CB 1.983 40.475 38.487 0.008 0.000 1.395 114 N HN 1.184 nan 8.380 nan 0.000 0.479 115 A N 3.012 125.985 122.820 0.256 0.000 2.365 115 A HA 0.469 4.793 4.320 0.007 0.000 0.318 115 A C 0.459 177.971 177.584 -0.121 0.000 1.091 115 A CA -0.548 51.484 52.037 -0.009 0.000 0.763 115 A CB 1.288 20.018 19.000 -0.450 0.000 1.248 115 A HN 0.654 nan 8.150 nan 0.000 0.442 116 K N 0.347 120.663 120.400 -0.139 0.000 2.323 116 K HA 0.435 4.759 4.320 0.007 0.000 0.197 116 K C 0.527 177.030 176.600 -0.162 0.000 1.043 116 K CA 1.277 57.501 56.287 -0.106 0.000 0.997 116 K CB 0.418 32.884 32.500 -0.055 0.000 0.807 116 K HN 1.009 nan 8.250 nan 0.000 0.497 117 A N 0.092 122.729 122.820 -0.307 0.000 2.515 117 A HA 0.660 4.984 4.320 0.007 0.000 0.292 117 A C -1.725 175.557 177.584 -0.503 0.000 1.065 117 A CA -0.828 51.042 52.037 -0.277 0.000 0.641 117 A CB 0.446 19.401 19.000 -0.076 0.000 1.306 117 A HN 0.008 nan 8.150 nan 0.000 0.441 118 F N 0.147 120.165 119.950 0.112 0.000 2.551 118 F HA 0.710 5.241 4.527 0.007 0.000 0.316 118 F C 0.350 176.277 175.800 0.212 0.000 1.089 118 F CA -0.322 57.746 58.000 0.114 0.000 0.915 118 F CB 3.053 42.108 39.000 0.091 0.000 1.186 118 F HN 0.422 nan 8.300 nan 0.000 0.456 119 T N 1.173 115.944 114.554 0.362 0.000 2.879 119 T HA 0.182 4.536 4.350 0.007 0.000 0.290 119 T C -1.051 173.836 174.700 0.312 0.000 0.993 119 T CA -0.550 61.742 62.100 0.320 0.000 0.975 119 T CB 1.382 70.368 68.868 0.196 0.000 0.981 119 T HN 0.796 nan 8.240 nan 0.000 0.439 120 C N 4.098 123.629 119.300 0.385 0.000 2.651 120 C HA 0.237 4.701 4.460 0.007 0.000 0.410 120 C C 2.176 177.308 174.990 0.237 0.000 1.372 120 C CA 0.187 59.396 59.018 0.318 0.000 1.707 120 C CB -1.209 26.768 27.740 0.395 0.000 2.501 120 C HN 1.069 nan 8.230 nan 0.000 0.598 121 S N 4.326 120.133 115.700 0.178 0.000 2.555 121 S HA -0.124 4.350 4.470 0.007 0.000 0.230 121 S C 1.386 176.071 174.600 0.140 0.000 0.978 121 S CA 0.857 59.136 58.200 0.133 0.000 0.934 121 S CB -0.429 62.822 63.200 0.084 0.000 0.766 121 S HN 0.957 nan 8.310 nan 0.000 0.533 122 Y N 1.166 121.444 120.300 -0.037 0.000 2.230 122 Y HA 0.068 4.623 4.550 0.008 0.000 0.294 122 Y C 1.526 177.178 175.900 -0.413 0.000 1.120 122 Y CA 0.927 58.882 58.100 -0.242 0.000 1.129 122 Y CB 0.374 38.674 38.460 -0.267 0.000 1.040 122 Y HN 0.443 nan 8.280 nan 0.000 0.519 123 H N -1.656 117.506 119.070 0.153 0.000 3.052 123 H HA 0.285 4.845 4.556 0.007 0.000 0.257 123 H C 0.911 176.358 175.328 0.199 0.000 1.193 123 H CA 0.401 56.497 56.048 0.080 0.000 1.072 123 H CB 1.215 30.927 29.762 -0.083 0.000 1.685 123 H HN 0.437 nan 8.280 nan 0.000 0.630 124 G N 0.239 109.223 108.800 0.306 0.000 2.159 124 G HA2 -0.281 3.683 3.960 0.007 0.000 0.256 124 G HA3 -0.281 3.683 3.960 0.007 0.000 0.256 124 G C -0.346 174.757 174.900 0.339 0.000 0.977 124 G CA -0.269 45.001 45.100 0.283 0.000 0.652 124 G HN 0.203 nan 8.290 nan 0.000 0.531 125 W N 1.012 122.361 121.300 0.083 0.000 2.347 125 W HA 0.560 5.224 4.660 0.008 0.000 0.333 125 W C 0.606 177.026 176.519 -0.164 0.000 1.383 125 W CA -0.049 57.257 57.345 -0.066 0.000 1.283 125 W CB 0.212 29.670 29.460 -0.003 0.000 1.253 125 W HN 0.708 nan 8.180 nan 0.000 0.563 126 A N 5.234 127.931 122.820 -0.205 0.000 2.304 126 A HA 0.780 5.104 4.320 0.007 0.000 0.323 126 A C -1.808 175.532 177.584 -0.407 0.000 1.195 126 A CA -0.554 51.391 52.037 -0.154 0.000 0.826 126 A CB 0.576 19.535 19.000 -0.068 0.000 1.184 126 A HN 0.471 nan 8.150 nan 0.000 0.496 127 Y N 1.189 121.554 120.300 0.108 0.000 2.446 127 Y HA 0.422 4.976 4.550 0.007 0.000 0.345 127 Y C 0.315 176.264 175.900 0.082 0.000 0.984 127 Y CA -1.139 57.007 58.100 0.076 0.000 1.058 127 Y CB 1.551 40.058 38.460 0.077 0.000 1.220 127 Y HN 0.855 nan 8.280 nan 0.000 0.455 128 D N 1.502 122.001 120.400 0.165 0.000 2.384 128 D HA 0.019 4.663 4.640 0.007 0.000 0.244 128 D C 1.096 177.519 176.300 0.205 0.000 1.251 128 D CA -0.413 53.655 54.000 0.114 0.000 0.961 128 D CB 0.679 41.511 40.800 0.053 0.000 1.116 128 D HN 0.649 nan 8.370 nan 0.000 0.484 129 I N -3.474 117.194 120.570 0.162 0.000 3.083 129 I HA 0.032 4.206 4.170 0.007 0.000 0.273 129 I C 1.639 177.978 176.117 0.369 0.000 1.297 129 I CA 0.893 62.377 61.300 0.307 0.000 1.452 129 I CB -0.414 37.682 38.000 0.161 0.000 1.078 129 I HN 0.323 nan 8.210 nan 0.000 0.484 130 A N 1.373 124.316 122.820 0.206 0.000 2.208 130 A HA 0.424 4.748 4.320 0.007 0.000 0.209 130 A C 1.989 179.569 177.584 -0.006 0.000 1.161 130 A CA 0.597 52.730 52.037 0.160 0.000 0.782 130 A CB -0.753 18.300 19.000 0.089 0.000 0.816 130 A HN 0.854 nan 8.150 nan 0.000 0.477 131 G N -0.691 107.950 108.800 -0.265 0.000 2.141 131 G HA2 -0.267 3.697 3.960 0.007 0.000 0.242 131 G HA3 -0.267 3.697 3.960 0.007 0.000 0.242 131 G C 0.167 174.881 174.900 -0.311 0.000 0.982 131 G CA 0.486 44.992 45.100 -0.989 0.000 0.662 131 G HN 0.689 nan 8.290 nan 0.000 0.527 132 K N 0.305 120.674 120.400 -0.052 0.000 2.258 132 K HA 0.544 4.868 4.320 0.007 0.000 0.284 132 K C 0.439 177.090 176.600 0.085 0.000 1.051 132 K CA -1.008 55.293 56.287 0.023 0.000 0.923 132 K CB 0.463 32.960 32.500 -0.006 0.000 1.046 132 K HN 0.138 nan 8.250 nan 0.000 0.474 133 L N 6.952 128.210 121.223 0.058 0.000 2.530 133 L HA 0.010 4.354 4.340 0.007 0.000 0.273 133 L C 0.476 177.208 176.870 -0.230 0.000 1.141 133 L CA 0.512 55.238 54.840 -0.190 0.000 0.905 133 L CB 0.847 42.823 42.059 -0.138 0.000 1.202 133 L HN 0.620 nan 8.230 nan 0.000 0.473 134 V N 1.704 121.459 119.914 -0.264 0.000 3.635 134 V HA 0.405 4.529 4.120 0.007 0.000 0.266 134 V C 0.560 176.518 176.094 -0.226 0.000 1.316 134 V CA 0.030 62.215 62.300 -0.192 0.000 1.060 134 V CB -0.306 31.449 31.823 -0.113 0.000 0.820 134 V HN 0.849 nan 8.190 nan 0.000 0.447 135 N N -0.297 118.220 118.700 -0.305 0.000 2.371 135 N HA 0.482 5.226 4.740 0.007 0.000 0.280 135 N C -2.122 173.141 175.510 -0.412 0.000 1.084 135 N CA -0.179 52.698 53.050 -0.290 0.000 0.892 135 N CB 3.040 41.414 38.487 -0.189 0.000 1.653 135 N HN 0.043 nan 8.380 nan 0.000 0.480 136 V N 3.970 123.617 119.914 -0.444 0.000 2.409 136 V HA 0.397 4.521 4.120 0.007 0.000 0.290 136 V C -2.238 173.707 176.094 -0.249 0.000 1.017 136 V CA -1.522 60.413 62.300 -0.609 0.000 0.841 136 V CB 1.541 32.784 31.823 -0.968 0.000 1.003 136 V HN 0.596 nan 8.190 nan 0.000 0.426 137 P HA 0.217 nan 4.420 nan 0.000 0.266 137 P C 0.023 177.361 177.300 0.064 0.000 1.195 137 P CA 0.225 63.266 63.100 -0.098 0.000 0.768 137 P CB -0.014 31.700 31.700 0.023 0.000 0.838 138 F N -0.616 119.350 119.950 0.027 0.000 3.091 138 F HA -0.242 4.289 4.527 0.006 0.000 0.288 138 F C 1.612 177.463 175.800 0.084 0.000 0.907 138 F CA 0.856 58.877 58.000 0.035 0.000 1.028 138 F CB -1.954 37.059 39.000 0.021 0.000 1.022 138 F HN 0.426 nan 8.300 nan 0.000 0.665 139 E N 1.064 121.361 120.200 0.162 0.000 2.077 139 E HA -0.234 4.120 4.350 0.007 0.000 0.193 139 E C 2.418 179.165 176.600 0.245 0.000 0.989 139 E CA 1.847 58.374 56.400 0.212 0.000 0.800 139 E CB 0.050 29.729 29.700 -0.035 0.000 0.746 139 E HN 0.620 nan 8.360 nan 0.000 0.452 140 K N 0.871 121.349 120.400 0.130 0.000 2.025 140 K HA -0.149 4.175 4.320 0.007 0.000 0.207 140 K C 1.785 178.442 176.600 0.094 0.000 1.049 140 K CA 1.738 58.085 56.287 0.100 0.000 0.933 140 K CB -0.797 31.738 32.500 0.057 0.000 0.714 140 K HN 0.151 nan 8.250 nan 0.000 0.438 141 E N -0.496 119.768 120.200 0.105 0.000 2.478 141 E HA 0.182 4.536 4.350 0.007 0.000 0.198 141 E C 1.535 178.124 176.600 -0.019 0.000 1.046 141 E CA 0.937 57.374 56.400 0.061 0.000 0.870 141 E CB 0.376 30.142 29.700 0.110 0.000 0.818 141 E HN 0.596 nan 8.360 nan 0.000 0.527 142 A N -1.066 121.728 122.820 -0.043 0.000 2.340 142 A HA 0.351 4.675 4.320 0.007 0.000 0.213 142 A C 0.099 177.325 177.584 -0.597 0.000 1.299 142 A CA -0.223 51.619 52.037 -0.325 0.000 0.994 142 A CB 0.480 19.225 19.000 -0.426 0.000 1.132 142 A HN 0.097 nan 8.150 nan 0.000 0.519 154 D N 5.329 125.418 120.400 -0.519 0.000 2.502 154 D HA 0.366 5.010 4.640 0.007 0.000 0.249 154 D C 0.375 176.285 176.300 -0.650 0.000 1.092 154 D CA -0.393 53.319 54.000 -0.480 0.000 0.839 154 D CB 2.046 42.735 40.800 -0.185 0.000 1.264 154 D HN 0.669 nan 8.370 nan 0.000 0.511 155 K N 1.913 121.923 120.400 -0.650 0.000 2.211 155 K HA -0.019 4.305 4.320 0.007 0.000 0.203 155 K C 1.507 177.974 176.600 -0.222 0.000 1.050 155 K CA 0.821 56.813 56.287 -0.491 0.000 0.945 155 K CB 0.177 32.435 32.500 -0.402 0.000 0.732 155 K HN 0.421 nan 8.250 nan 0.000 0.451 156 A N 1.241 123.944 122.820 -0.195 0.000 2.168 156 A HA -0.116 4.208 4.320 0.007 0.000 0.215 156 A C 1.354 178.856 177.584 -0.136 0.000 1.152 156 A CA 1.074 53.032 52.037 -0.130 0.000 0.716 156 A CB -0.105 18.827 19.000 -0.114 0.000 0.794 156 A HN 0.274 nan 8.150 nan 0.000 0.465 157 E N -2.753 117.336 120.200 -0.184 0.000 2.481 157 E HA 0.034 4.388 4.350 0.007 0.000 0.198 157 E C 0.152 176.432 176.600 -0.534 0.000 1.027 157 E CA -0.104 56.096 56.400 -0.333 0.000 0.900 157 E CB 0.138 29.613 29.700 -0.376 0.000 0.993 157 E HN 0.843 nan 8.360 nan 0.000 0.482 158 W N 0.661 121.919 121.300 -0.069 0.000 2.684 158 W HA 0.318 4.982 4.660 0.006 0.000 0.381 158 W C 0.877 177.516 176.519 0.201 0.000 0.975 158 W CA -0.587 56.808 57.345 0.083 0.000 1.789 158 W CB 0.911 30.444 29.460 0.120 0.000 1.161 158 W HN -0.076 nan 8.180 nan 0.000 0.564 159 G N 2.006 110.950 108.800 0.240 0.000 2.572 159 G HA2 0.371 4.335 3.960 0.007 0.000 0.261 159 G HA3 0.371 4.335 3.960 0.007 0.000 0.261 159 G C -2.198 172.788 174.900 0.143 0.000 1.197 159 G CA -0.953 44.304 45.100 0.262 0.000 0.870 159 G HN -0.284 nan 8.290 nan 0.000 0.548 160 P HA 0.080 nan 4.420 nan 0.000 0.269 160 P C -0.048 177.293 177.300 0.067 0.000 1.209 160 P CA -0.594 62.527 63.100 0.035 0.000 0.776 160 P CB 0.987 32.678 31.700 -0.014 0.000 0.876 161 L N 2.895 124.161 121.223 0.072 0.000 2.559 161 L HA -0.016 4.328 4.340 0.007 0.000 0.274 161 L C 0.361 177.411 176.870 0.299 0.000 1.205 161 L CA 0.911 55.807 54.840 0.092 0.000 0.907 161 L CB -0.436 41.580 42.059 -0.072 0.000 1.153 161 L HN 0.268 nan 8.230 nan 0.000 0.490 162 Q N 4.433 124.392 119.800 0.265 0.000 2.243 162 Q HA 0.551 4.895 4.340 0.007 0.000 0.252 162 Q C -0.297 175.898 176.000 0.325 0.000 0.909 162 Q CA -0.225 55.752 55.803 0.291 0.000 0.922 162 Q CB 1.578 30.418 28.738 0.169 0.000 1.215 162 Q HN 0.859 nan 8.270 nan 0.000 0.427 163 A N 3.057 125.960 122.820 0.138 0.000 2.279 163 A HA 0.515 4.839 4.320 0.007 0.000 0.303 163 A C -0.092 177.436 177.584 -0.094 0.000 1.108 163 A CA -0.582 51.362 52.037 -0.154 0.000 0.830 163 A CB 0.620 19.156 19.000 -0.774 0.000 1.106 163 A HN 0.686 nan 8.150 nan 0.000 0.493 164 R N -0.178 120.231 120.500 -0.152 0.000 2.543 164 R HA 0.428 4.772 4.340 0.007 0.000 0.277 164 R C -1.090 175.234 176.300 0.041 0.000 1.074 164 R CA -0.113 55.956 56.100 -0.052 0.000 1.076 164 R CB 0.665 30.907 30.300 -0.097 0.000 0.993 164 R HN 0.389 nan 8.270 nan 0.000 0.459 165 V N 1.844 121.861 119.914 0.172 0.000 2.487 165 V HA 0.692 4.816 4.120 0.007 0.000 0.298 165 V C -0.360 175.880 176.094 0.243 0.000 1.028 165 V CA -0.779 61.649 62.300 0.213 0.000 0.860 165 V CB 1.594 33.476 31.823 0.099 0.000 0.991 165 V HN 0.938 nan 8.190 nan 0.000 0.427 166 A N 3.073 126.047 122.820 0.257 0.000 2.475 166 A HA 0.890 5.214 4.320 0.007 0.000 0.301 166 A C -0.419 177.215 177.584 0.083 0.000 1.059 166 A CA -0.574 51.486 52.037 0.038 0.000 0.710 166 A CB 2.098 20.907 19.000 -0.318 0.000 1.288 166 A HN 0.631 nan 8.150 nan 0.000 0.408 167 T N 1.362 115.944 114.554 0.047 0.000 2.807 167 T HA 0.478 4.832 4.350 0.007 0.000 0.279 167 T C -1.517 173.245 174.700 0.102 0.000 0.993 167 T CA 0.114 62.263 62.100 0.082 0.000 0.970 167 T CB 0.579 69.445 68.868 -0.004 0.000 0.950 167 T HN 0.462 nan 8.240 nan 0.000 0.441 168 Y N 3.518 123.863 120.300 0.076 0.000 2.478 168 Y HA 0.331 4.885 4.550 0.007 0.000 0.329 168 Y C 0.444 176.354 175.900 0.017 0.000 0.967 168 Y CA -0.773 57.343 58.100 0.027 0.000 1.255 168 Y CB 0.252 38.728 38.460 0.027 0.000 1.103 168 Y HN 0.718 nan 8.280 nan 0.000 0.497 169 K N 4.777 124.935 120.400 -0.403 0.000 3.490 169 K HA -0.284 4.040 4.320 0.007 0.000 0.273 169 K C 0.993 177.503 176.600 -0.149 0.000 0.916 169 K CA 0.971 57.073 56.287 -0.309 0.000 0.718 169 K CB -1.479 30.770 32.500 -0.419 0.000 1.477 169 K HN 1.203 nan 8.250 nan 0.000 0.452 170 G N -0.474 108.200 108.800 -0.211 0.000 2.399 170 G HA2 -0.311 3.653 3.960 0.007 0.000 0.216 170 G HA3 -0.311 3.653 3.960 0.007 0.000 0.216 170 G C 0.187 174.748 174.900 -0.564 0.000 1.096 170 G CA -0.030 44.762 45.100 -0.512 0.000 0.650 170 G HN 0.237 nan 8.290 nan 0.000 0.512 171 L N 1.960 123.090 121.223 -0.155 0.000 2.462 171 L HA 0.471 4.815 4.340 0.007 0.000 0.272 171 L C 0.484 177.316 176.870 -0.063 0.000 1.166 171 L CA -0.425 54.378 54.840 -0.061 0.000 0.880 171 L CB 1.245 43.347 42.059 0.072 0.000 1.142 171 L HN 0.063 nan 8.230 nan 0.000 0.473 172 V N 4.516 124.335 119.914 -0.157 0.000 2.394 172 V HA 0.392 4.516 4.120 0.007 0.000 0.282 172 V C -0.178 175.815 176.094 -0.168 0.000 1.031 172 V CA -0.254 62.002 62.300 -0.073 0.000 0.881 172 V CB 1.201 32.994 31.823 -0.050 0.000 0.982 172 V HN 0.373 nan 8.190 nan 0.000 0.451 173 F N 2.497 122.502 119.950 0.091 0.000 2.538 173 F HA 0.855 5.386 4.527 0.007 0.000 0.325 173 F C 0.376 176.335 175.800 0.265 0.000 1.066 173 F CA -0.492 57.617 58.000 0.181 0.000 0.946 173 F CB 2.124 41.242 39.000 0.197 0.000 1.199 173 F HN 0.566 nan 8.300 nan 0.000 0.473 174 A N 2.198 125.237 122.820 0.364 0.000 2.498 174 A HA 0.743 5.067 4.320 0.007 0.000 0.298 174 A C -1.584 175.769 177.584 -0.385 0.000 1.075 174 A CA -0.639 51.407 52.037 0.015 0.000 0.714 174 A CB 1.909 20.769 19.000 -0.232 0.000 1.299 174 A HN 0.658 nan 8.150 nan 0.000 0.407 175 N N 0.232 118.439 118.700 -0.822 0.000 2.324 175 N HA 0.242 4.986 4.740 0.007 0.000 0.285 175 N C -0.376 174.741 175.510 -0.655 0.000 1.076 175 N CA -0.520 51.940 53.050 -0.982 0.000 0.864 175 N CB 1.243 38.646 38.487 -1.808 0.000 1.632 175 N HN 0.715 nan 8.380 nan 0.000 0.478 176 W N 0.311 121.460 121.300 -0.253 0.000 2.436 176 W HA 0.069 4.732 4.660 0.006 0.000 0.284 176 W C 0.597 177.034 176.519 -0.135 0.000 1.225 176 W CA -0.151 57.106 57.345 -0.146 0.000 1.271 176 W CB 0.265 29.678 29.460 -0.079 0.000 1.114 176 W HN 0.435 nan 8.180 nan 0.000 0.559 177 D N 0.389 120.813 120.400 0.040 0.000 2.339 177 D HA 0.047 4.691 4.640 0.007 0.000 0.241 177 D C 1.360 177.632 176.300 -0.047 0.000 1.183 177 D CA -0.088 53.948 54.000 0.060 0.000 0.859 177 D CB 1.634 42.539 40.800 0.176 0.000 1.067 177 D HN -0.004 nan 8.370 nan 0.000 0.484 178 V N 2.430 122.343 119.914 -0.002 0.000 2.594 178 V HA -0.203 3.921 4.120 0.007 0.000 0.253 178 V C 1.567 177.633 176.094 -0.048 0.000 1.069 178 V CA 1.201 63.488 62.300 -0.022 0.000 1.082 178 V CB -0.533 31.295 31.823 0.008 0.000 0.680 178 V HN 0.493 nan 8.190 nan 0.000 0.469 179 Q N 1.330 121.113 119.800 -0.028 0.000 2.331 179 Q HA 0.311 4.655 4.340 0.007 0.000 0.203 179 Q C 1.394 177.149 176.000 -0.408 0.000 0.944 179 Q CA 0.892 56.658 55.803 -0.061 0.000 0.892 179 Q CB -0.266 28.567 28.738 0.159 0.000 0.983 179 Q HN 0.777 nan 8.270 nan 0.000 0.482 180 A N 3.751 126.201 122.820 -0.616 0.000 2.483 180 A HA 0.251 4.575 4.320 0.007 0.000 0.238 180 A C -1.970 175.243 177.584 -0.617 0.000 1.070 180 A CA -0.972 50.357 52.037 -1.181 0.000 0.770 180 A CB -0.378 18.224 19.000 -0.663 0.000 1.008 180 A HN -0.002 nan 8.150 nan 0.000 0.497 181 P HA 0.123 nan 4.420 nan 0.000 0.270 181 P C -0.597 176.740 177.300 0.062 0.000 1.223 181 P CA -0.148 62.820 63.100 -0.220 0.000 0.785 181 P CB 0.229 31.792 31.700 -0.228 0.000 0.923 182 D N 0.702 121.115 120.400 0.022 0.000 2.378 182 D HA -0.078 4.566 4.640 0.007 0.000 0.238 182 D C 1.277 177.441 176.300 -0.227 0.000 1.180 182 D CA -0.437 53.570 54.000 0.011 0.000 0.895 182 D CB 0.108 40.881 40.800 -0.046 0.000 1.192 182 D HN 0.127 nan 8.370 nan 0.000 0.438 183 L N 0.290 121.058 121.223 -0.759 0.000 2.043 183 L HA -0.217 4.127 4.340 0.007 0.000 0.212 183 L C 1.964 178.541 176.870 -0.488 0.000 1.075 183 L CA 1.878 56.010 54.840 -1.181 0.000 0.752 183 L CB -0.714 40.515 42.059 -1.384 0.000 0.891 183 L HN 0.476 nan 8.230 nan 0.000 0.432 184 E N -0.853 119.167 120.200 -0.300 0.000 2.051 184 E HA -0.193 4.161 4.350 0.007 0.000 0.192 184 E C 2.052 178.600 176.600 -0.086 0.000 0.991 184 E CA 1.969 58.276 56.400 -0.155 0.000 0.799 184 E CB -0.574 29.082 29.700 -0.074 0.000 0.748 184 E HN 0.571 nan 8.360 nan 0.000 0.449 185 T N 0.863 115.375 114.554 -0.069 0.000 2.720 185 T HA -0.199 4.155 4.350 0.007 0.000 0.268 185 T C 1.736 176.446 174.700 0.017 0.000 1.037 185 T CA 1.404 63.475 62.100 -0.050 0.000 1.144 185 T CB -0.499 68.315 68.868 -0.091 0.000 0.864 185 T HN 0.269 nan 8.240 nan 0.000 0.444 186 Y N 1.458 121.719 120.300 -0.065 0.000 2.242 186 Y HA -0.009 4.545 4.550 0.006 0.000 0.291 186 Y C 1.924 178.010 175.900 0.311 0.000 1.137 186 Y CA 1.063 59.280 58.100 0.194 0.000 1.181 186 Y CB -0.317 38.247 38.460 0.173 0.000 0.989 186 Y HN 0.127 nan 8.280 nan 0.000 0.527 187 L N -0.613 120.694 121.223 0.140 0.000 2.131 187 L HA 0.084 4.428 4.340 0.007 0.000 0.206 187 L C 2.034 178.945 176.870 0.069 0.000 1.087 187 L CA 0.584 55.390 54.840 -0.056 0.000 0.767 187 L CB -1.266 40.600 42.059 -0.321 0.000 0.917 187 L HN 0.490 nan 8.230 nan 0.000 0.441 188 G N 1.651 110.498 108.800 0.078 0.000 2.596 188 G HA2 -0.435 3.529 3.960 0.007 0.000 0.295 188 G HA3 -0.435 3.529 3.960 0.007 0.000 0.295 188 G C 0.382 175.363 174.900 0.134 0.000 1.240 188 G CA 0.551 45.727 45.100 0.125 0.000 0.985 188 G HN 0.543 nan 8.290 nan 0.000 0.555 189 D N 1.208 121.743 120.400 0.225 0.000 2.338 189 D HA 0.431 5.075 4.640 0.007 0.000 0.239 189 D C 1.984 178.474 176.300 0.316 0.000 1.095 189 D CA 1.526 55.675 54.000 0.247 0.000 0.888 189 D CB -0.478 40.509 40.800 0.311 0.000 0.899 189 D HN 0.940 nan 8.370 nan 0.000 0.525 190 A N 0.668 123.697 122.820 0.349 0.000 2.016 190 A HA -0.040 4.284 4.320 0.007 0.000 0.217 190 A C 2.247 179.882 177.584 0.086 0.000 1.162 190 A CA 0.393 52.620 52.037 0.317 0.000 0.662 190 A CB -0.368 18.813 19.000 0.301 0.000 0.812 190 A HN 0.125 nan 8.150 nan 0.000 0.450 191 R N -0.141 120.349 120.500 -0.018 0.000 2.096 191 R HA -0.139 4.205 4.340 0.007 0.000 0.240 191 R C -0.711 175.570 176.300 -0.033 0.000 1.139 191 R CA 1.940 57.992 56.100 -0.080 0.000 0.952 191 R CB -1.552 28.703 30.300 -0.075 0.000 0.854 191 R HN 0.360 nan 8.270 nan 0.000 0.436 192 P HA -0.204 nan 4.420 nan 0.000 0.216 192 P C 0.596 177.640 177.300 -0.425 0.000 1.154 192 P CA 1.566 64.448 63.100 -0.363 0.000 0.865 192 P CB -0.104 31.219 31.700 -0.628 0.000 0.789 193 Y N -2.264 117.913 120.300 -0.204 0.000 2.516 193 Y HA 0.040 4.594 4.550 0.007 0.000 0.291 193 Y C 2.406 178.340 175.900 0.058 0.000 1.131 193 Y CA 0.526 58.527 58.100 -0.166 0.000 1.281 193 Y CB -0.856 37.434 38.460 -0.282 0.000 1.013 193 Y HN -0.068 nan 8.280 nan 0.000 0.554 194 M N -0.618 119.114 119.600 0.219 0.000 2.287 194 M HA -0.121 4.363 4.480 0.007 0.000 0.266 194 M C 1.163 177.571 176.300 0.181 0.000 1.079 194 M CA 1.177 56.628 55.300 0.252 0.000 1.146 194 M CB -0.122 32.604 32.600 0.209 0.000 1.374 194 M HN 0.068 nan 8.290 nan 0.000 0.435 195 D N 0.542 121.032 120.400 0.149 0.000 2.218 195 D HA -0.109 4.535 4.640 0.007 0.000 0.204 195 D C 2.112 178.437 176.300 0.042 0.000 0.976 195 D CA 1.018 55.075 54.000 0.095 0.000 0.853 195 D CB -0.385 40.458 40.800 0.070 0.000 0.939 195 D HN 0.107 nan 8.370 nan 0.000 0.481 196 V N 0.951 120.885 119.914 0.033 0.000 2.324 196 V HA -0.285 3.839 4.120 0.007 0.000 0.250 196 V C 2.350 178.555 176.094 0.185 0.000 1.060 196 V CA 1.810 64.140 62.300 0.051 0.000 1.042 196 V CB -0.369 31.505 31.823 0.085 0.000 0.650 196 V HN 0.268 nan 8.190 nan 0.000 0.450 197 M N -1.511 118.229 119.600 0.233 0.000 2.357 197 M HA 0.052 4.536 4.480 0.007 0.000 0.266 197 M C 1.823 178.193 176.300 0.117 0.000 1.095 197 M CA 1.626 57.072 55.300 0.244 0.000 1.156 197 M CB 0.176 32.867 32.600 0.151 0.000 1.365 197 M HN 0.225 nan 8.290 nan 0.000 0.447 198 L N -0.900 120.364 121.223 0.069 0.000 2.463 198 L HA 0.087 4.431 4.340 0.007 0.000 0.219 198 L C 0.425 177.299 176.870 0.007 0.000 1.088 198 L CA 0.327 55.188 54.840 0.035 0.000 0.849 198 L CB 0.116 42.202 42.059 0.045 0.000 1.012 198 L HN 0.182 nan 8.230 nan 0.000 0.468 199 D N -0.496 119.906 120.400 0.005 0.000 2.788 199 D HA 0.118 4.762 4.640 0.007 0.000 0.289 199 D C 1.363 177.643 176.300 -0.034 0.000 1.340 199 D CA 0.009 53.994 54.000 -0.024 0.000 0.831 199 D CB 0.376 41.166 40.800 -0.017 0.000 1.103 199 D HN -0.042 nan 8.370 nan 0.000 0.476 200 R N -0.851 119.628 120.500 -0.034 0.000 2.246 200 R HA 0.173 4.517 4.340 0.007 0.000 0.199 200 R C 0.203 176.470 176.300 -0.055 0.000 0.984 200 R CA 0.670 56.729 56.100 -0.068 0.000 1.015 200 R CB 0.454 30.704 30.300 -0.083 0.000 0.930 200 R HN 0.147 nan 8.270 nan 0.000 0.475 201 T N -1.674 112.862 114.554 -0.030 0.000 2.894 201 T HA 0.216 4.570 4.350 0.007 0.000 0.309 201 T C -2.383 172.302 174.700 -0.025 0.000 1.208 201 T CA -1.589 60.498 62.100 -0.022 0.000 1.016 201 T CB 2.428 71.296 68.868 0.001 0.000 1.192 201 T HN -0.235 nan 8.240 nan 0.000 0.491 202 P HA -0.007 nan 4.420 nan 0.000 0.222 202 P C 1.396 178.682 177.300 -0.023 0.000 1.147 202 P CA 0.717 63.798 63.100 -0.030 0.000 0.790 202 P CB -0.196 31.487 31.700 -0.028 0.000 0.780 203 A N -0.165 122.648 122.820 -0.012 0.000 2.066 203 A HA 0.330 4.654 4.320 0.007 0.000 0.218 203 A C 1.338 178.920 177.584 -0.002 0.000 1.157 203 A CA 1.159 53.193 52.037 -0.005 0.000 0.670 203 A CB -1.338 17.664 19.000 0.004 0.000 0.804 203 A HN 0.413 nan 8.150 nan 0.000 0.453 204 G N -1.473 107.325 108.800 -0.003 0.000 2.782 204 G HA2 0.010 3.974 3.960 0.007 0.000 0.228 204 G HA3 0.010 3.974 3.960 0.007 0.000 0.228 204 G C 0.111 175.024 174.900 0.022 0.000 1.372 204 G CA 0.050 45.153 45.100 0.006 0.000 0.862 204 G HN 1.467 nan 8.290 nan 0.000 0.547 205 T N -2.857 111.729 114.554 0.053 0.000 2.902 205 T HA 0.748 5.102 4.350 0.007 0.000 0.280 205 T C 0.036 174.706 174.700 -0.049 0.000 0.992 205 T CA -0.045 62.057 62.100 0.004 0.000 1.015 205 T CB 2.089 70.954 68.868 -0.004 0.000 1.044 205 T HN 2.035 nan 8.240 nan 0.000 0.520 206 V N -0.040 119.744 119.914 -0.217 0.000 3.007 206 V HA 0.756 4.880 4.120 0.007 0.000 0.311 206 V C -0.621 175.207 176.094 -0.444 0.000 1.120 206 V CA -1.011 61.090 62.300 -0.331 0.000 0.980 206 V CB 1.838 33.578 31.823 -0.137 0.000 1.033 206 V HN 1.419 nan 8.190 nan 0.000 0.429 207 A N 6.062 128.573 122.820 -0.516 0.000 2.320 207 A HA 0.661 4.985 4.320 0.007 0.000 0.287 207 A C -0.031 177.478 177.584 -0.125 0.000 1.181 207 A CA -0.402 51.460 52.037 -0.292 0.000 0.831 207 A CB 0.004 18.747 19.000 -0.428 0.000 1.102 207 A HN 0.818 nan 8.150 nan 0.000 0.513 208 I N 2.207 122.762 120.570 -0.027 0.000 2.815 208 I HA 0.060 4.234 4.170 0.007 0.000 0.291 208 I C 1.546 177.697 176.117 0.057 0.000 1.209 208 I CA 0.364 61.676 61.300 0.019 0.000 1.431 208 I CB 0.457 38.490 38.000 0.055 0.000 1.351 208 I HN 0.775 nan 8.210 nan 0.000 0.585 209 G N 3.809 112.634 108.800 0.042 0.000 2.559 209 G HA2 0.424 4.388 3.960 0.007 0.000 0.235 209 G HA3 0.424 4.388 3.960 0.007 0.000 0.235 209 G C 0.237 175.185 174.900 0.081 0.000 1.266 209 G CA 0.358 45.490 45.100 0.054 0.000 0.847 209 G HN 1.205 nan 8.290 nan 0.000 0.583 210 G N -0.180 108.665 108.800 0.075 0.000 2.895 210 G HA2 0.199 4.163 3.960 0.007 0.000 0.686 210 G HA3 0.199 4.163 3.960 0.007 0.000 0.686 210 G C -0.529 174.428 174.900 0.094 0.000 1.108 210 G CA 0.040 45.175 45.100 0.059 0.000 0.761 210 G HN 1.216 nan 8.290 nan 0.000 0.611 211 M N 1.923 121.540 119.600 0.028 0.000 2.142 211 M HA 0.536 5.020 4.480 0.007 0.000 0.299 211 M C 0.126 176.443 176.300 0.029 0.000 0.960 211 M CA -0.651 54.678 55.300 0.049 0.000 0.920 211 M CB 1.212 33.757 32.600 -0.092 0.000 1.541 211 M HN 0.640 nan 8.290 nan 0.000 0.429 212 Q N 3.909 123.806 119.800 0.161 0.000 2.314 212 Q HA 0.380 4.724 4.340 0.007 0.000 0.258 212 Q C -1.156 174.973 176.000 0.214 0.000 0.954 212 Q CA 0.215 56.161 55.803 0.238 0.000 0.890 212 Q CB 1.187 30.181 28.738 0.427 0.000 1.210 212 Q HN 0.504 nan 8.270 nan 0.000 0.410 213 K N 2.467 122.966 120.400 0.165 0.000 2.443 213 K HA 0.620 4.944 4.320 0.007 0.000 0.252 213 K C -1.449 175.368 176.600 0.362 0.000 0.933 213 K CA -0.670 55.615 56.287 -0.004 0.000 0.792 213 K CB 1.568 33.789 32.500 -0.465 0.000 1.185 213 K HN 0.647 nan 8.250 nan 0.000 0.425 214 W N -0.330 121.052 121.300 0.137 0.000 3.005 214 W HA 0.630 5.292 4.660 0.004 0.000 0.343 214 W C -1.994 174.657 176.519 0.220 0.000 1.243 214 W CA -1.033 56.405 57.345 0.156 0.000 1.186 214 W CB 0.425 29.971 29.460 0.143 0.000 1.453 214 W HN 0.123 nan 8.180 nan 0.000 0.575 215 V N 2.770 122.916 119.914 0.387 0.000 2.495 215 V HA 0.558 4.682 4.120 0.007 0.000 0.298 215 V C -0.301 175.977 176.094 0.307 0.000 1.031 215 V CA -0.955 61.498 62.300 0.254 0.000 0.871 215 V CB 1.306 33.246 31.823 0.195 0.000 0.988 215 V HN 0.522 nan 8.190 nan 0.000 0.432 216 I N 6.174 126.900 120.570 0.259 0.000 2.447 216 I HA 0.375 4.549 4.170 0.007 0.000 0.287 216 I C -2.384 173.855 176.117 0.204 0.000 1.023 216 I CA -1.961 59.512 61.300 0.288 0.000 1.083 216 I CB 2.939 41.188 38.000 0.415 0.000 1.245 216 I HN 0.420 nan 8.210 nan 0.000 0.434 217 P HA 0.072 nan 4.420 nan 0.000 0.235 217 P C -0.483 176.889 177.300 0.119 0.000 1.765 217 P CA -0.046 63.125 63.100 0.118 0.000 1.034 217 P CB -0.519 31.236 31.700 0.092 0.000 1.984 218 C N -0.593 118.788 119.300 0.135 0.000 3.154 218 C HA 0.538 5.002 4.460 0.007 0.000 0.312 218 C C 0.119 175.176 174.990 0.112 0.000 1.349 218 C CA -1.338 57.757 59.018 0.128 0.000 1.518 218 C CB 1.170 28.984 27.740 0.123 0.000 1.934 218 C HN 0.297 nan 8.230 nan 0.000 0.462 219 N N 1.418 120.208 118.700 0.150 0.000 2.518 219 N HA 0.046 4.790 4.740 0.007 0.000 0.266 219 N C 1.250 176.700 175.510 -0.100 0.000 1.196 219 N CA 0.117 53.185 53.050 0.031 0.000 0.947 219 N CB 0.673 39.114 38.487 -0.078 0.000 1.098 219 N HN 1.008 nan 8.380 nan 0.000 0.450 220 W N 4.575 125.812 121.300 -0.104 0.000 2.350 220 W HA -0.125 4.538 4.660 0.005 0.000 0.289 220 W C 0.830 177.119 176.519 -0.382 0.000 1.215 220 W CA 0.401 57.622 57.345 -0.207 0.000 1.236 220 W CB -0.586 28.881 29.460 0.011 0.000 1.130 220 W HN 0.524 nan 8.180 nan 0.000 0.541 221 K N 0.172 120.008 120.400 -0.940 0.000 2.211 221 K HA -0.080 4.244 4.320 0.007 0.000 0.203 221 K C 1.932 178.153 176.600 -0.631 0.000 1.050 221 K CA 1.432 57.115 56.287 -1.006 0.000 0.945 221 K CB -0.608 31.151 32.500 -1.236 0.000 0.732 221 K HN 0.107 nan 8.250 nan 0.000 0.451 222 F N 0.812 120.429 119.950 -0.554 0.000 2.186 222 F HA -0.194 4.337 4.527 0.007 0.000 0.299 222 F C 2.512 177.737 175.800 -0.958 0.000 1.090 222 F CA 0.814 58.389 58.000 -0.709 0.000 1.307 222 F CB -0.149 38.275 39.000 -0.961 0.000 1.019 222 F HN 0.050 nan 8.300 nan 0.000 0.489 223 A N 0.003 122.147 122.820 -1.126 0.000 1.872 223 A HA 0.011 4.335 4.320 0.007 0.000 0.214 223 A C 2.331 179.346 177.584 -0.948 0.000 1.187 223 A CA 1.352 52.458 52.037 -1.552 0.000 0.614 223 A CB -1.192 16.360 19.000 -2.412 0.000 0.826 223 A HN 0.282 nan 8.150 nan 0.000 0.442 224 A N -0.301 122.065 122.820 -0.757 0.000 1.902 224 A HA -0.201 4.123 4.320 0.007 0.000 0.217 224 A C 2.063 179.611 177.584 -0.059 0.000 1.181 224 A CA 1.814 53.722 52.037 -0.215 0.000 0.623 224 A CB -0.570 18.412 19.000 -0.030 0.000 0.818 224 A HN 0.640 nan 8.150 nan 0.000 0.443 225 E N -0.564 119.530 120.200 -0.177 0.000 2.077 225 E HA -0.280 4.074 4.350 0.007 0.000 0.193 225 E C 2.238 178.842 176.600 0.007 0.000 0.989 225 E CA 1.421 57.758 56.400 -0.104 0.000 0.800 225 E CB -0.201 29.454 29.700 -0.076 0.000 0.746 225 E HN 0.764 nan 8.360 nan 0.000 0.452 226 Q N -0.638 119.183 119.800 0.036 0.000 2.096 226 Q HA -0.188 4.156 4.340 0.007 0.000 0.204 226 Q C 1.818 177.813 176.000 -0.008 0.000 0.982 226 Q CA 1.665 57.491 55.803 0.039 0.000 0.850 226 Q CB -0.110 28.723 28.738 0.158 0.000 0.901 226 Q HN 0.281 nan 8.270 nan 0.000 0.422 227 F N -0.894 119.079 119.950 0.039 0.000 2.512 227 F HA -0.069 4.461 4.527 0.006 0.000 0.296 227 F C 2.411 178.298 175.800 0.145 0.000 1.110 227 F CA 0.418 58.481 58.000 0.106 0.000 1.446 227 F CB -0.444 38.715 39.000 0.266 0.000 1.092 227 F HN 0.301 nan 8.300 nan 0.000 0.554 228 C N -1.678 117.770 119.300 0.246 0.000 2.486 228 C HA -0.002 4.462 4.460 0.007 0.000 0.279 228 C C 2.699 177.830 174.990 0.236 0.000 1.302 228 C CA 1.621 60.768 59.018 0.215 0.000 1.720 228 C CB -0.729 27.077 27.740 0.111 0.000 2.030 228 C HN 0.405 nan 8.230 nan 0.000 0.490 229 S N -1.712 114.032 115.700 0.073 0.000 2.684 229 S HA 0.165 4.639 4.470 0.007 0.000 0.268 229 S C -0.113 174.467 174.600 -0.033 0.000 1.075 229 S CA -0.012 58.238 58.200 0.084 0.000 1.184 229 S CB -0.207 63.020 63.200 0.044 0.000 1.129 229 S HN 0.613 nan 8.310 nan 0.000 0.630 230 D N 1.736 121.985 120.400 -0.253 0.000 2.772 230 D HA 0.270 4.914 4.640 0.007 0.000 0.273 230 D C 0.759 177.091 176.300 0.054 0.000 1.233 230 D CA -0.196 53.785 54.000 -0.032 0.000 0.984 230 D CB 0.489 41.296 40.800 0.012 0.000 1.000 230 D HN 0.230 nan 8.370 nan 0.000 0.514 231 M N 1.287 120.933 119.600 0.076 0.000 2.319 231 M HA -0.034 4.450 4.480 0.007 0.000 0.265 231 M C 1.484 178.031 176.300 0.411 0.000 1.068 231 M CA 1.115 56.531 55.300 0.193 0.000 1.118 231 M CB -0.441 32.193 32.600 0.056 0.000 1.395 231 M HN 0.428 nan 8.290 nan 0.000 0.435 232 Y N 0.420 120.893 120.300 0.287 0.000 2.062 232 Y HA -0.480 4.075 4.550 0.007 0.000 0.273 232 Y C 2.672 178.563 175.900 -0.015 0.000 1.206 232 Y CA 2.260 60.379 58.100 0.032 0.000 1.125 232 Y CB -0.426 38.060 38.460 0.044 0.000 0.951 232 Y HN 0.581 nan 8.280 nan 0.000 0.501 233 H N -1.009 118.049 119.070 -0.019 0.000 2.462 233 H HA 0.003 4.563 4.556 0.006 0.000 0.292 233 H C 1.972 177.262 175.328 -0.063 0.000 1.049 233 H CA 1.196 57.160 56.048 -0.141 0.000 1.334 233 H CB -0.584 29.127 29.762 -0.085 0.000 1.404 233 H HN 0.421 nan 8.280 nan 0.000 0.544 234 A N 0.951 123.420 122.820 -0.585 0.000 2.016 234 A HA 0.146 4.470 4.320 0.007 0.000 0.217 234 A C 2.580 180.192 177.584 0.046 0.000 1.162 234 A CA 0.828 52.737 52.037 -0.213 0.000 0.662 234 A CB -0.733 18.232 19.000 -0.058 0.000 0.812 234 A HN 0.566 nan 8.150 nan 0.000 0.450 235 G N -1.076 107.777 108.800 0.089 0.000 3.042 235 G HA2 0.255 4.219 3.960 0.007 0.000 0.212 235 G HA3 0.255 4.219 3.960 0.007 0.000 0.212 235 G C 1.081 175.913 174.900 -0.113 0.000 1.166 235 G CA 1.309 46.484 45.100 0.126 0.000 0.767 235 G HN 0.598 nan 8.290 nan 0.000 0.546 236 T N -2.461 111.966 114.554 -0.211 0.000 3.166 236 T HA 0.159 4.513 4.350 0.007 0.000 0.182 236 T C 2.073 176.659 174.700 -0.191 0.000 0.810 236 T CA 1.616 63.562 62.100 -0.258 0.000 1.441 236 T CB 0.106 68.702 68.868 -0.453 0.000 2.201 236 T HN 0.087 nan 8.240 nan 0.000 0.414 237 T N -1.799 112.623 114.554 -0.219 0.000 2.964 237 T HA 0.183 4.537 4.350 0.007 0.000 0.249 237 T C 2.001 176.575 174.700 -0.210 0.000 1.000 237 T CA 0.729 62.719 62.100 -0.185 0.000 0.992 237 T CB -0.794 67.971 68.868 -0.173 0.000 1.087 237 T HN 0.359 nan 8.240 nan 0.000 0.489 238 T N 1.699 116.089 114.554 -0.273 0.000 2.720 238 T HA -0.107 4.247 4.350 0.007 0.000 0.268 238 T C 1.086 175.496 174.700 -0.483 0.000 1.037 238 T CA 1.430 63.288 62.100 -0.404 0.000 1.144 238 T CB -0.346 68.230 68.868 -0.486 0.000 0.864 238 T HN 0.500 nan 8.240 nan 0.000 0.444 239 H N 0.186 119.137 119.070 -0.199 0.000 2.486 239 H HA 0.394 4.954 4.556 0.006 0.000 0.284 239 H C 1.638 176.775 175.328 -0.319 0.000 1.103 239 H CA -0.305 55.541 56.048 -0.336 0.000 1.089 239 H CB -0.249 29.290 29.762 -0.371 0.000 1.603 239 H HN 0.282 nan 8.280 nan 0.000 0.557 240 L N 0.585 121.728 121.223 -0.132 0.000 2.081 240 L HA -0.225 4.119 4.340 0.007 0.000 0.212 240 L C 2.432 179.219 176.870 -0.138 0.000 1.080 240 L CA 1.933 56.705 54.840 -0.114 0.000 0.754 240 L CB -0.344 41.654 42.059 -0.100 0.000 0.893 240 L HN 0.272 nan 8.230 nan 0.000 0.433 241 S N -0.787 114.814 115.700 -0.165 0.000 2.425 241 S HA -0.008 4.466 4.470 0.007 0.000 0.225 241 S C 2.083 176.550 174.600 -0.222 0.000 1.024 241 S CA 0.482 58.587 58.200 -0.158 0.000 0.951 241 S CB -0.658 62.461 63.200 -0.134 0.000 0.796 241 S HN 0.393 nan 8.310 nan 0.000 0.498 242 G N 2.381 110.948 108.800 -0.389 0.000 2.421 242 G HA2 -0.089 3.875 3.960 0.007 0.000 0.216 242 G HA3 -0.089 3.875 3.960 0.007 0.000 0.216 242 G C 1.380 176.027 174.900 -0.421 0.000 1.171 242 G CA 1.003 45.690 45.100 -0.689 0.000 0.775 242 G HN 0.536 nan 8.290 nan 0.000 0.543 243 I N 0.035 120.420 120.570 -0.307 0.000 2.226 243 I HA -0.140 4.034 4.170 0.007 0.000 0.245 243 I C 2.573 178.661 176.117 -0.047 0.000 1.100 243 I CA 0.555 61.820 61.300 -0.057 0.000 1.374 243 I CB -0.184 37.811 38.000 -0.008 0.000 1.057 243 I HN 0.146 nan 8.210 nan 0.000 0.413 244 L N 1.052 122.228 121.223 -0.079 0.000 2.127 244 L HA -0.174 4.170 4.340 0.007 0.000 0.211 244 L C 2.484 179.325 176.870 -0.047 0.000 1.089 244 L CA 2.038 56.843 54.840 -0.058 0.000 0.757 244 L CB -0.704 41.314 42.059 -0.067 0.000 0.899 244 L HN 0.208 nan 8.230 nan 0.000 0.434 245 A N -1.190 121.593 122.820 -0.062 0.000 2.015 245 A HA 0.027 4.351 4.320 0.007 0.000 0.219 245 A C 2.215 179.794 177.584 -0.009 0.000 1.163 245 A CA 1.362 53.375 52.037 -0.040 0.000 0.646 245 A CB -1.040 17.926 19.000 -0.057 0.000 0.806 245 A HN 0.512 nan 8.150 nan 0.000 0.448 246 G N -0.221 108.581 108.800 0.003 0.000 2.656 246 G HA2 0.304 4.268 3.960 0.007 0.000 0.211 246 G HA3 0.304 4.268 3.960 0.007 0.000 0.211 246 G C 0.826 175.730 174.900 0.007 0.000 1.137 246 G CA 0.368 45.480 45.100 0.020 0.000 0.802 246 G HN 0.670 nan 8.290 nan 0.000 0.527 247 I N -0.355 120.216 120.570 0.002 0.000 3.060 247 I HA 0.370 4.544 4.170 0.007 0.000 0.285 247 I C -2.351 173.766 176.117 -0.000 0.000 1.190 247 I CA -1.792 59.507 61.300 -0.001 0.000 1.363 247 I CB 0.149 38.146 38.000 -0.004 0.000 1.396 247 I HN -0.193 nan 8.210 nan 0.000 0.607 248 P HA 0.133 nan 4.420 nan 0.000 0.267 248 P C -2.147 175.152 177.300 -0.002 0.000 1.200 248 P CA -0.844 62.258 63.100 0.002 0.000 0.772 248 P CB -0.117 31.584 31.700 0.003 0.000 0.855 249 P HA -0.191 nan 4.420 nan 0.000 0.216 249 P C 0.970 178.267 177.300 -0.006 0.000 1.150 249 P CA 1.518 64.615 63.100 -0.005 0.000 0.843 249 P CB 0.048 31.745 31.700 -0.004 0.000 0.787 250 E N -1.348 118.850 120.200 -0.004 0.000 2.150 250 E HA -0.040 4.314 4.350 0.007 0.000 0.193 250 E C 1.154 177.751 176.600 -0.005 0.000 0.985 250 E CA 0.486 56.883 56.400 -0.004 0.000 0.814 250 E CB -0.522 29.177 29.700 -0.001 0.000 0.752 250 E HN 0.279 nan 8.360 nan 0.000 0.466 251 M N 1.775 121.372 119.600 -0.005 0.000 2.235 251 M HA 0.072 4.556 4.480 0.007 0.000 0.351 251 M C -0.710 175.584 176.300 -0.010 0.000 1.178 251 M CA -0.440 54.856 55.300 -0.006 0.000 1.143 251 M CB 0.677 33.274 32.600 -0.005 0.000 1.530 251 M HN -0.028 nan 8.290 nan 0.000 0.461 252 D N 3.161 123.554 120.400 -0.011 0.000 2.592 252 D HA 0.197 4.841 4.640 0.007 0.000 0.259 252 D C 0.607 176.897 176.300 -0.017 0.000 1.144 252 D CA -0.609 53.382 54.000 -0.015 0.000 1.080 252 D CB 0.653 41.443 40.800 -0.016 0.000 1.225 252 D HN 0.669 nan 8.370 nan 0.000 0.619 253 L N 0.043 121.253 121.223 -0.022 0.000 2.141 253 L HA -0.177 4.167 4.340 0.007 0.000 0.209 253 L C 2.386 179.245 176.870 -0.018 0.000 1.094 253 L CA 1.574 56.400 54.840 -0.023 0.000 0.763 253 L CB -0.378 41.662 42.059 -0.032 0.000 0.908 253 L HN 0.520 nan 8.230 nan 0.000 0.437 254 S N -1.174 114.516 115.700 -0.016 0.000 2.440 254 S HA -0.254 4.220 4.470 0.007 0.000 0.238 254 S C 1.709 176.304 174.600 -0.009 0.000 1.010 254 S CA 1.085 59.277 58.200 -0.013 0.000 0.972 254 S CB -0.194 62.999 63.200 -0.012 0.000 0.774 254 S HN 0.466 nan 8.310 nan 0.000 0.501 255 Q N 1.020 120.815 119.800 -0.009 0.000 2.396 255 Q HA 0.513 4.857 4.340 0.007 0.000 0.209 255 Q C 0.785 176.782 176.000 -0.006 0.000 0.906 255 Q CA 0.419 56.218 55.803 -0.006 0.000 0.927 255 Q CB 0.054 28.789 28.738 -0.004 0.000 1.069 255 Q HN 0.680 nan 8.270 nan 0.000 0.523 256 A N 1.199 124.014 122.820 -0.008 0.000 2.580 256 A HA -0.075 4.249 4.320 0.007 0.000 0.244 256 A C -0.047 177.532 177.584 -0.009 0.000 1.045 256 A CA 0.105 52.137 52.037 -0.008 0.000 0.761 256 A CB 0.008 19.002 19.000 -0.010 0.000 0.962 256 A HN 0.174 nan 8.150 nan 0.000 0.512 257 Q N 2.081 121.875 119.800 -0.011 0.000 2.324 257 Q HA 0.408 4.752 4.340 0.007 0.000 0.257 257 Q C -0.660 175.318 176.000 -0.036 0.000 1.080 257 Q CA 0.259 56.051 55.803 -0.018 0.000 0.907 257 Q CB -0.113 28.615 28.738 -0.017 0.000 1.274 257 Q HN 0.597 nan 8.270 nan 0.000 0.434 258 I N 7.287 127.840 120.570 -0.028 0.000 2.505 258 I HA 0.204 4.378 4.170 0.007 0.000 0.287 258 I C -1.911 174.153 176.117 -0.087 0.000 1.104 258 I CA -1.747 59.532 61.300 -0.036 0.000 1.387 258 I CB 0.398 38.405 38.000 0.011 0.000 1.404 258 I HN 0.501 nan 8.210 nan 0.000 0.528 259 P HA 0.233 nan 4.420 nan 0.000 0.287 259 P C 0.348 177.528 177.300 -0.200 0.000 1.281 259 P CA -0.451 62.410 63.100 -0.397 0.000 0.781 259 P CB 1.081 32.135 31.700 -1.077 0.000 0.903 260 T N -1.310 113.248 114.554 0.007 0.000 3.058 260 T HA 0.225 4.579 4.350 0.007 0.000 0.278 260 T C 0.430 175.255 174.700 0.209 0.000 0.974 260 T CA -0.212 62.011 62.100 0.205 0.000 0.893 260 T CB -0.015 69.026 68.868 0.288 0.000 1.138 260 T HN 0.107 nan 8.240 nan 0.000 0.529 261 K N 1.535 122.018 120.400 0.137 0.000 2.248 261 K HA 0.640 4.964 4.320 0.007 0.000 0.281 261 K C 0.060 176.747 176.600 0.145 0.000 1.054 261 K CA -0.246 56.145 56.287 0.174 0.000 0.903 261 K CB 1.176 33.766 32.500 0.149 0.000 1.077 261 K HN 0.494 nan 8.250 nan 0.000 0.474 262 G N 2.083 110.904 108.800 0.034 0.000 2.322 262 G HA2 0.139 4.103 3.960 0.007 0.000 0.295 262 G HA3 0.139 4.103 3.960 0.007 0.000 0.295 262 G C -1.716 172.894 174.900 -0.482 0.000 1.369 262 G CA -0.782 44.175 45.100 -0.239 0.000 0.821 262 G HN 0.506 nan 8.290 nan 0.000 0.536 263 N N -0.423 117.649 118.700 -1.047 0.000 2.405 263 N HA 0.558 5.302 4.740 0.007 0.000 0.285 263 N C -1.284 173.335 175.510 -1.486 0.000 1.262 263 N CA -0.578 51.801 53.050 -1.119 0.000 0.773 263 N CB 2.638 40.525 38.487 -1.000 0.000 1.490 263 N HN 0.673 nan 8.380 nan 0.000 0.486 264 Q N 0.923 120.190 119.800 -0.889 0.000 2.323 264 Q HA 0.413 4.757 4.340 0.007 0.000 0.271 264 Q C -1.834 174.009 176.000 -0.261 0.000 1.048 264 Q CA -0.636 54.803 55.803 -0.607 0.000 0.792 264 Q CB 1.788 30.321 28.738 -0.343 0.000 1.280 264 Q HN 0.541 nan 8.270 nan 0.000 0.441 265 F N 3.665 123.448 119.950 -0.278 0.000 2.436 265 F HA 0.567 5.098 4.527 0.006 0.000 0.340 265 F C -1.044 174.697 175.800 -0.098 0.000 1.113 265 F CA -0.728 57.187 58.000 -0.142 0.000 1.022 265 F CB 1.172 39.973 39.000 -0.332 0.000 1.128 265 F HN 0.552 nan 8.300 nan 0.000 0.466 266 R N 5.388 125.385 120.500 -0.838 0.000 2.387 266 R HA 0.773 5.117 4.340 0.007 0.000 0.314 266 R C -1.065 174.531 176.300 -1.174 0.000 0.958 266 R CA -0.758 54.847 56.100 -0.824 0.000 0.846 266 R CB 1.335 31.409 30.300 -0.377 0.000 1.147 266 R HN 0.892 nan 8.270 nan 0.000 0.447 267 A N 3.194 125.448 122.820 -0.943 0.000 2.407 267 A HA 0.390 4.714 4.320 0.007 0.000 0.248 267 A C 1.226 178.714 177.584 -0.160 0.000 1.082 267 A CA 0.331 52.125 52.037 -0.405 0.000 0.785 267 A CB 0.611 19.633 19.000 0.036 0.000 1.020 267 A HN 1.046 nan 8.150 nan 0.000 0.489 268 A N 1.311 124.164 122.820 0.055 0.000 1.940 268 A HA 0.023 4.347 4.320 0.007 0.000 0.219 268 A C 0.630 178.298 177.584 0.140 0.000 1.176 268 A CA 1.699 53.795 52.037 0.099 0.000 0.631 268 A CB -0.293 18.807 19.000 0.166 0.000 0.814 268 A HN 1.224 nan 8.150 nan 0.000 0.446 269 W N -3.120 118.123 121.300 -0.095 0.000 3.256 269 W HA 0.459 5.123 4.660 0.007 0.000 0.324 269 W C 0.432 176.685 176.519 -0.444 0.000 1.196 269 W CA 0.162 57.394 57.345 -0.189 0.000 1.206 269 W CB 1.279 30.686 29.460 -0.090 0.000 1.385 269 W HN 0.769 nan 8.180 nan 0.000 0.522 270 G N 1.878 109.689 108.800 -1.648 0.000 2.229 270 G HA2 0.192 4.156 3.960 0.007 0.000 0.189 270 G HA3 0.192 4.156 3.960 0.007 0.000 0.189 270 G C 0.946 174.599 174.900 -2.077 0.000 1.000 270 G CA 0.466 44.111 45.100 -2.424 0.000 0.663 270 G HN 2.158 nan 8.290 nan 0.000 0.493 271 G N -0.239 107.797 108.800 -1.274 0.000 2.148 271 G HA2 -0.238 3.726 3.960 0.007 0.000 0.254 271 G HA3 -0.238 3.726 3.960 0.007 0.000 0.254 271 G C 0.293 174.962 174.900 -0.385 0.000 0.981 271 G CA 0.868 45.526 45.100 -0.738 0.000 0.670 271 G HN 1.334 nan 8.290 nan 0.000 0.528 272 H N 0.349 119.314 119.070 -0.174 0.000 2.607 272 H HA 0.613 5.173 4.556 0.006 0.000 0.367 272 H C 0.813 176.109 175.328 -0.053 0.000 1.181 272 H CA 0.523 56.571 56.048 -0.000 0.000 1.402 272 H CB 1.322 31.139 29.762 0.091 0.000 1.474 272 H HN 0.892 nan 8.280 nan 0.000 0.596 273 G N -0.752 108.165 108.800 0.194 0.000 2.667 273 G HA2 0.413 4.377 3.960 0.007 0.000 0.294 273 G HA3 0.413 4.377 3.960 0.007 0.000 0.294 273 G C -1.328 173.696 174.900 0.207 0.000 1.467 273 G CA -0.413 44.747 45.100 0.100 0.000 0.852 273 G HN 0.632 nan 8.290 nan 0.000 0.521 274 S N -1.341 114.479 115.700 0.200 0.000 2.579 274 S HA 0.920 5.394 4.470 0.007 0.000 0.272 274 S C -0.191 174.317 174.600 -0.153 0.000 1.141 274 S CA 0.155 58.374 58.200 0.031 0.000 0.843 274 S CB 1.855 65.055 63.200 0.000 0.000 1.122 274 S HN 1.879 nan 8.310 nan 0.000 0.468 275 G N 1.102 109.500 108.800 -0.670 0.000 2.690 275 G HA2 0.762 4.726 3.960 0.007 0.000 0.293 275 G HA3 0.762 4.726 3.960 0.007 0.000 0.293 275 G C -1.883 172.728 174.900 -0.481 0.000 1.399 275 G CA -0.614 44.034 45.100 -0.753 0.000 0.890 275 G HN 0.980 nan 8.290 nan 0.000 0.485 276 W N -0.046 120.929 121.300 -0.542 0.000 3.248 276 W HA 0.686 5.350 4.660 0.006 0.000 0.311 276 W C -1.898 174.401 176.519 -0.367 0.000 1.258 276 W CA -1.932 55.164 57.345 -0.414 0.000 1.191 276 W CB 0.724 30.020 29.460 -0.272 0.000 1.389 276 W HN 0.561 nan 8.180 nan 0.000 0.561 277 Y N 1.330 121.655 120.300 0.041 0.000 2.307 277 Y HA 0.560 5.114 4.550 0.006 0.000 0.324 277 Y C 0.303 176.315 175.900 0.187 0.000 1.238 277 Y CA -1.120 56.983 58.100 0.005 0.000 1.280 277 Y CB 1.496 39.972 38.460 0.028 0.000 1.248 277 Y HN 0.215 nan 8.280 nan 0.000 0.508 278 V N 2.871 122.987 119.914 0.336 0.000 2.495 278 V HA 0.158 4.282 4.120 0.007 0.000 0.298 278 V C -0.182 176.060 176.094 0.247 0.000 1.031 278 V CA -0.746 61.760 62.300 0.343 0.000 0.871 278 V CB 1.430 33.481 31.823 0.380 0.000 0.988 278 V HN 0.991 nan 8.190 nan 0.000 0.432 279 D N 2.276 122.813 120.400 0.228 0.000 2.880 279 D HA -0.202 4.442 4.640 0.007 0.000 0.198 279 D C 0.492 176.863 176.300 0.119 0.000 1.059 279 D CA 1.728 55.824 54.000 0.161 0.000 1.019 279 D CB -0.222 40.663 40.800 0.142 0.000 1.112 279 D HN 0.788 nan 8.370 nan 0.000 0.424 280 E N 0.547 120.812 120.200 0.109 0.000 2.101 280 E HA 0.230 4.584 4.350 0.007 0.000 0.260 280 E C -1.884 174.737 176.600 0.036 0.000 0.897 280 E CA -1.546 54.877 56.400 0.039 0.000 0.744 280 E CB 1.404 31.085 29.700 -0.033 0.000 1.140 280 E HN -0.045 nan 8.360 nan 0.000 0.419 281 P HA 0.068 nan 4.420 nan 0.000 0.253 281 P C 1.116 178.430 177.300 0.023 0.000 1.260 281 P CA 0.102 63.239 63.100 0.061 0.000 0.800 281 P CB 0.562 32.305 31.700 0.072 0.000 1.162 282 G N 2.020 110.811 108.800 -0.015 0.000 2.553 282 G HA2 -0.332 3.632 3.960 0.007 0.000 0.218 282 G HA3 -0.332 3.632 3.960 0.007 0.000 0.218 282 G C 1.771 176.666 174.900 -0.008 0.000 1.195 282 G CA 1.648 46.732 45.100 -0.027 0.000 0.779 282 G HN 0.459 nan 8.290 nan 0.000 0.577 283 S N 0.189 115.885 115.700 -0.006 0.000 2.387 283 S HA 0.029 4.503 4.470 0.007 0.000 0.226 283 S C 2.301 176.932 174.600 0.051 0.000 1.026 283 S CA 1.207 59.447 58.200 0.068 0.000 0.972 283 S CB -0.346 62.958 63.200 0.173 0.000 0.814 283 S HN 0.205 nan 8.310 nan 0.000 0.477 284 L N 1.055 122.305 121.223 0.044 0.000 2.046 284 L HA 0.125 4.469 4.340 0.007 0.000 0.208 284 L C 2.259 179.096 176.870 -0.055 0.000 1.077 284 L CA 1.456 56.288 54.840 -0.013 0.000 0.747 284 L CB -1.022 41.037 42.059 0.001 0.000 0.896 284 L HN 0.391 nan 8.230 nan 0.000 0.432 285 L N -0.245 120.962 121.223 -0.027 0.000 2.046 285 L HA -0.052 4.292 4.340 0.007 0.000 0.208 285 L C 2.494 179.321 176.870 -0.072 0.000 1.077 285 L CA 2.029 56.842 54.840 -0.045 0.000 0.747 285 L CB -1.189 40.864 42.059 -0.011 0.000 0.896 285 L HN 0.303 nan 8.230 nan 0.000 0.432 286 A N -1.469 121.330 122.820 -0.035 0.000 1.898 286 A HA -0.105 4.219 4.320 0.007 0.000 0.216 286 A C 2.220 179.772 177.584 -0.053 0.000 1.181 286 A CA 1.905 53.932 52.037 -0.018 0.000 0.620 286 A CB -0.864 18.162 19.000 0.042 0.000 0.819 286 A HN 0.286 nan 8.150 nan 0.000 0.442 287 V N -0.795 119.069 119.914 -0.084 0.000 2.302 287 V HA -0.125 3.999 4.120 0.007 0.000 0.243 287 V C 2.275 178.178 176.094 -0.317 0.000 1.036 287 V CA 1.725 63.921 62.300 -0.173 0.000 1.020 287 V CB -0.428 31.261 31.823 -0.223 0.000 0.657 287 V HN 0.486 nan 8.190 nan 0.000 0.453 288 M N -0.820 118.574 119.600 -0.344 0.000 2.333 288 M HA 0.366 4.850 4.480 0.007 0.000 0.257 288 M C 0.971 176.892 176.300 -0.632 0.000 1.078 288 M CA 0.840 55.848 55.300 -0.487 0.000 1.005 288 M CB -0.105 32.303 32.600 -0.319 0.000 1.444 288 M HN 0.524 nan 8.290 nan 0.000 0.496 289 G N 1.879 110.390 108.800 -0.482 0.000 2.796 289 G HA2 -0.167 3.797 3.960 0.007 0.000 0.571 289 G HA3 -0.167 3.797 3.960 0.007 0.000 0.571 289 G C -2.276 172.558 174.900 -0.110 0.000 1.370 289 G CA -0.446 44.489 45.100 -0.275 0.000 0.856 289 G HN 0.126 nan 8.290 nan 0.000 0.538 290 P HA -0.005 nan 4.420 nan 0.000 0.218 290 P C 1.473 178.794 177.300 0.035 0.000 1.152 290 P CA 1.522 64.627 63.100 0.010 0.000 0.826 290 P CB 0.043 31.756 31.700 0.022 0.000 0.790 291 K N -0.375 120.046 120.400 0.034 0.000 2.155 291 K HA -0.002 4.322 4.320 0.007 0.000 0.203 291 K C 2.052 178.699 176.600 0.078 0.000 1.052 291 K CA 0.845 57.166 56.287 0.056 0.000 0.948 291 K CB -0.392 32.132 32.500 0.040 0.000 0.728 291 K HN 0.003 nan 8.250 nan 0.000 0.448 292 V N 0.868 120.788 119.914 0.011 0.000 2.446 292 V HA -0.157 3.967 4.120 0.007 0.000 0.244 292 V C 2.001 178.192 176.094 0.161 0.000 1.039 292 V CA 1.740 64.040 62.300 -0.000 0.000 1.045 292 V CB -0.218 31.406 31.823 -0.331 0.000 0.681 292 V HN 0.327 nan 8.190 nan 0.000 0.459 293 T N -0.526 114.080 114.554 0.085 0.000 2.746 293 T HA -0.275 4.079 4.350 0.007 0.000 0.267 293 T C 1.928 176.752 174.700 0.206 0.000 1.039 293 T CA 1.909 64.093 62.100 0.139 0.000 1.142 293 T CB -0.200 68.707 68.868 0.065 0.000 0.866 293 T HN 0.355 nan 8.240 nan 0.000 0.444 294 Q N 0.025 119.926 119.800 0.169 0.000 2.079 294 Q HA -0.082 4.262 4.340 0.007 0.000 0.200 294 Q C 1.907 178.030 176.000 0.205 0.000 0.974 294 Q CA 1.419 57.317 55.803 0.159 0.000 0.840 294 Q CB -0.552 28.260 28.738 0.124 0.000 0.898 294 Q HN 0.707 nan 8.270 nan 0.000 0.430 295 Y N -0.991 119.390 120.300 0.136 0.000 2.224 295 Y HA -0.227 4.327 4.550 0.007 0.000 0.289 295 Y C 1.844 177.871 175.900 0.212 0.000 1.146 295 Y CA 1.829 60.024 58.100 0.160 0.000 1.182 295 Y CB -0.364 38.207 38.460 0.185 0.000 0.983 295 Y HN 0.382 nan 8.280 nan 0.000 0.524 296 W N 0.987 122.356 121.300 0.116 0.000 2.519 296 W HA -0.108 4.557 4.660 0.008 0.000 0.266 296 W C 1.240 177.753 176.519 -0.010 0.000 1.253 296 W CA 2.050 59.421 57.345 0.044 0.000 1.274 296 W CB 0.050 29.597 29.460 0.145 0.000 1.114 296 W HN 0.348 nan 8.180 nan 0.000 0.596 297 T N -3.265 111.344 114.554 0.091 0.000 2.964 297 T HA 0.152 4.506 4.350 0.007 0.000 0.250 297 T C 0.246 174.934 174.700 -0.020 0.000 0.982 297 T CA -0.001 62.113 62.100 0.024 0.000 0.959 297 T CB 0.610 69.558 68.868 0.133 0.000 1.141 297 T HN -0.211 nan 8.240 nan 0.000 0.494 298 E N 0.837 121.034 120.200 -0.004 0.000 2.312 298 E HA 0.625 4.979 4.350 0.007 0.000 0.267 298 E C 0.324 176.907 176.600 -0.028 0.000 0.894 298 E CA -0.267 56.128 56.400 -0.009 0.000 0.773 298 E CB 1.867 31.583 29.700 0.027 0.000 1.241 298 E HN 0.560 nan 8.360 nan 0.000 0.432 299 G N 1.756 110.539 108.800 -0.028 0.000 2.685 299 G HA2 -0.183 3.781 3.960 0.007 0.000 0.387 299 G HA3 -0.183 3.781 3.960 0.007 0.000 0.387 299 G C -2.201 172.665 174.900 -0.056 0.000 1.324 299 G CA -0.447 44.639 45.100 -0.023 0.000 0.878 299 G HN 0.405 nan 8.290 nan 0.000 0.527 300 P HA -0.062 nan 4.420 nan 0.000 0.215 300 P C 2.316 179.565 177.300 -0.086 0.000 1.157 300 P CA 3.302 66.376 63.100 -0.043 0.000 0.874 300 P CB -0.130 31.565 31.700 -0.008 0.000 0.790 301 A N -0.270 122.474 122.820 -0.126 0.000 1.902 301 A HA -0.085 4.239 4.320 0.007 0.000 0.217 301 A C 2.329 179.740 177.584 -0.289 0.000 1.181 301 A CA 2.096 54.002 52.037 -0.218 0.000 0.623 301 A CB -1.594 17.181 19.000 -0.374 0.000 0.818 301 A HN 0.200 nan 8.150 nan 0.000 0.443 302 A N -0.355 122.276 122.820 -0.314 0.000 1.969 302 A HA -0.114 4.210 4.320 0.007 0.000 0.218 302 A C 1.897 179.348 177.584 -0.222 0.000 1.169 302 A CA 1.569 53.419 52.037 -0.312 0.000 0.635 302 A CB -0.422 18.418 19.000 -0.267 0.000 0.810 302 A HN 0.637 nan 8.150 nan 0.000 0.445 303 E N -0.718 119.389 120.200 -0.155 0.000 2.028 303 E HA -0.166 4.188 4.350 0.007 0.000 0.191 303 E C 1.948 178.481 176.600 -0.112 0.000 0.988 303 E CA 1.203 57.535 56.400 -0.114 0.000 0.799 303 E CB -0.256 29.397 29.700 -0.078 0.000 0.755 303 E HN 0.487 nan 8.360 nan 0.000 0.447 304 L N 1.032 122.189 121.223 -0.110 0.000 2.042 304 L HA -0.164 4.180 4.340 0.007 0.000 0.210 304 L C 2.178 178.981 176.870 -0.111 0.000 1.076 304 L CA 1.996 56.780 54.840 -0.093 0.000 0.749 304 L CB -0.566 41.446 42.059 -0.079 0.000 0.893 304 L HN 0.065 nan 8.230 nan 0.000 0.432 305 A N -0.817 121.908 122.820 -0.159 0.000 1.883 305 A HA -0.292 4.032 4.320 0.007 0.000 0.217 305 A C 2.339 179.824 177.584 -0.166 0.000 1.186 305 A CA 1.917 53.844 52.037 -0.183 0.000 0.624 305 A CB -0.790 18.037 19.000 -0.289 0.000 0.822 305 A HN 0.614 nan 8.150 nan 0.000 0.444 306 E N -0.710 119.387 120.200 -0.173 0.000 2.077 306 E HA -0.258 4.096 4.350 0.007 0.000 0.193 306 E C 2.226 178.765 176.600 -0.101 0.000 0.989 306 E CA 1.270 57.583 56.400 -0.144 0.000 0.800 306 E CB -0.168 29.450 29.700 -0.137 0.000 0.746 306 E HN 0.750 nan 8.360 nan 0.000 0.452 307 Q N 0.424 120.172 119.800 -0.086 0.000 2.030 307 Q HA -0.222 4.122 4.340 0.007 0.000 0.204 307 Q C 2.220 178.195 176.000 -0.041 0.000 0.986 307 Q CA 1.651 57.419 55.803 -0.059 0.000 0.843 307 Q CB -0.023 28.682 28.738 -0.056 0.000 0.904 307 Q HN 0.195 nan 8.270 nan 0.000 0.420 308 R N -0.337 120.135 120.500 -0.047 0.000 2.193 308 R HA -0.083 4.261 4.340 0.007 0.000 0.229 308 R C 1.648 177.966 176.300 0.030 0.000 1.110 308 R CA 0.807 56.894 56.100 -0.022 0.000 0.988 308 R CB 0.009 30.284 30.300 -0.042 0.000 0.871 308 R HN 0.294 nan 8.270 nan 0.000 0.458 309 L N -0.964 120.248 121.223 -0.020 0.000 2.728 309 L HA 0.203 4.547 4.340 0.007 0.000 0.238 309 L C 1.910 178.709 176.870 -0.118 0.000 1.143 309 L CA -0.259 54.547 54.840 -0.056 0.000 0.937 309 L CB 0.798 42.777 42.059 -0.133 0.000 1.225 309 L HN 0.179 nan 8.230 nan 0.000 0.507 310 G N -0.003 108.770 108.800 -0.045 0.000 2.450 310 G HA2 -0.304 3.660 3.960 0.007 0.000 0.220 310 G HA3 -0.304 3.660 3.960 0.007 0.000 0.220 310 G C 1.490 176.353 174.900 -0.062 0.000 1.130 310 G CA 1.013 46.077 45.100 -0.060 0.000 0.760 310 G HN 0.621 nan 8.290 nan 0.000 0.557 311 H N 1.032 120.060 119.070 -0.070 0.000 2.457 311 H HA -0.113 4.447 4.556 0.007 0.000 0.297 311 H C 2.113 177.401 175.328 -0.066 0.000 1.092 311 H CA 1.859 57.871 56.048 -0.060 0.000 1.309 311 H CB -0.925 28.805 29.762 -0.052 0.000 1.382 311 H HN 0.432 nan 8.280 nan 0.000 0.535 312 T N -3.765 110.377 114.554 -0.688 0.000 3.067 312 T HA 0.280 4.634 4.350 0.007 0.000 0.257 312 T C 1.850 176.390 174.700 -0.268 0.000 1.105 312 T CA 0.937 62.746 62.100 -0.484 0.000 1.104 312 T CB -0.280 68.251 68.868 -0.562 0.000 0.925 312 T HN 0.642 nan 8.240 nan 0.000 0.498 313 G N 1.485 110.154 108.800 -0.218 0.000 2.205 313 G HA2 -0.270 3.694 3.960 0.007 0.000 0.261 313 G HA3 -0.270 3.694 3.960 0.007 0.000 0.261 313 G C 0.138 174.930 174.900 -0.181 0.000 0.980 313 G CA 0.220 45.225 45.100 -0.158 0.000 0.632 313 G HN 0.584 nan 8.290 nan 0.000 0.533 314 M N 1.692 121.166 119.600 -0.209 0.000 2.238 314 M HA 0.261 4.745 4.480 0.007 0.000 0.350 314 M C -1.946 174.263 176.300 -0.153 0.000 1.321 314 M CA -0.935 54.247 55.300 -0.198 0.000 1.097 314 M CB 0.499 32.999 32.600 -0.167 0.000 1.713 314 M HN -0.057 nan 8.290 nan 0.000 0.455 315 P HA 0.073 nan 4.420 nan 0.000 0.225 315 P C 0.920 178.218 177.300 -0.002 0.000 1.830 315 P CA -0.242 62.817 63.100 -0.069 0.000 1.051 315 P CB -0.542 31.123 31.700 -0.058 0.000 1.929 316 V N 0.434 120.306 119.914 -0.071 0.000 2.688 316 V HA -0.227 3.897 4.120 0.007 0.000 0.256 316 V C 1.924 177.940 176.094 -0.129 0.000 1.084 316 V CA 1.309 63.546 62.300 -0.106 0.000 1.103 316 V CB -1.208 30.483 31.823 -0.220 0.000 0.688 316 V HN 0.195 nan 8.190 nan 0.000 0.480 317 R N -0.025 120.404 120.500 -0.119 0.000 2.236 317 R HA 0.142 4.486 4.340 0.007 0.000 0.208 317 R C 2.396 178.725 176.300 0.048 0.000 1.036 317 R CA 0.784 56.822 56.100 -0.104 0.000 1.001 317 R CB -0.146 30.092 30.300 -0.103 0.000 0.896 317 R HN 0.523 nan 8.270 nan 0.000 0.464 318 R N -0.280 120.284 120.500 0.107 0.000 2.276 318 R HA 0.139 4.483 4.340 0.007 0.000 0.196 318 R C 0.251 176.724 176.300 0.289 0.000 0.961 318 R CA 0.269 56.487 56.100 0.196 0.000 1.024 318 R CB 0.191 30.619 30.300 0.214 0.000 0.940 318 R HN 0.060 nan 8.270 nan 0.000 0.480 319 M N 1.773 121.541 119.600 0.280 0.000 2.156 319 M HA 0.099 4.583 4.480 0.007 0.000 0.345 319 M C -0.406 176.173 176.300 0.464 0.000 1.398 319 M CA -0.148 55.349 55.300 0.329 0.000 1.148 319 M CB 1.422 34.105 32.600 0.139 0.000 1.663 319 M HN -0.161 nan 8.290 nan 0.000 0.464 320 V N 1.144 121.294 119.914 0.393 0.000 2.315 320 V HA 0.892 5.016 4.120 0.007 0.000 0.265 320 V C 0.099 176.340 176.094 0.244 0.000 1.019 320 V CA -0.542 61.951 62.300 0.321 0.000 0.824 320 V CB 0.206 32.190 31.823 0.269 0.000 1.072 320 V HN 1.085 nan 8.190 nan 0.000 0.448 321 G N 2.378 111.247 108.800 0.114 0.000 3.439 321 G HA2 0.025 3.989 3.960 0.007 0.000 0.686 321 G HA3 0.025 3.989 3.960 0.007 0.000 0.686 321 G C -1.066 173.876 174.900 0.070 0.000 1.075 321 G CA -0.036 45.101 45.100 0.062 0.000 0.926 321 G HN 1.254 nan 8.290 nan 0.000 0.485 322 Q N 0.955 120.768 119.800 0.021 0.000 2.359 322 Q HA 0.676 5.020 4.340 0.007 0.000 0.274 322 Q C -0.308 175.694 176.000 0.003 0.000 1.074 322 Q CA -1.014 54.804 55.803 0.025 0.000 0.810 322 Q CB 1.690 30.491 28.738 0.105 0.000 1.342 322 Q HN 1.136 nan 8.270 nan 0.000 0.427 323 H N 2.019 121.094 119.070 0.009 0.000 2.621 323 H HA 0.832 5.393 4.556 0.007 0.000 0.360 323 H C -1.084 174.245 175.328 0.002 0.000 1.163 323 H CA -0.955 55.082 56.048 -0.019 0.000 1.194 323 H CB 1.779 31.478 29.762 -0.105 0.000 1.649 323 H HN 0.645 nan 8.280 nan 0.000 0.532 324 M N 1.492 121.144 119.600 0.087 0.000 2.471 324 M HA 0.423 4.907 4.480 0.007 0.000 0.284 324 M C -1.849 174.348 176.300 -0.172 0.000 1.203 324 M CA -0.200 55.032 55.300 -0.114 0.000 0.915 324 M CB 2.504 34.864 32.600 -0.399 0.000 1.734 324 M HN 0.867 nan 8.290 nan 0.000 0.485 325 T N 4.479 119.043 114.554 0.016 0.000 2.841 325 T HA 0.564 4.918 4.350 0.007 0.000 0.285 325 T C -0.844 173.980 174.700 0.207 0.000 0.991 325 T CA -0.520 61.647 62.100 0.112 0.000 0.966 325 T CB 1.187 70.204 68.868 0.249 0.000 0.962 325 T HN 0.423 nan 8.240 nan 0.000 0.438 326 I N 3.854 124.582 120.570 0.264 0.000 2.301 326 I HA 0.276 4.450 4.170 0.007 0.000 0.292 326 I C 0.292 176.724 176.117 0.526 0.000 1.046 326 I CA -0.965 60.550 61.300 0.359 0.000 1.282 326 I CB -0.026 38.163 38.000 0.314 0.000 1.409 326 I HN 0.650 nan 8.210 nan 0.000 0.484 327 F N 10.274 130.558 119.950 0.556 0.000 2.607 327 F HA 0.113 4.645 4.527 0.007 0.000 0.374 327 F C -1.203 174.843 175.800 0.409 0.000 1.104 327 F CA -0.594 57.612 58.000 0.344 0.000 1.296 327 F CB 0.702 39.748 39.000 0.076 0.000 1.085 327 F HN 0.391 nan 8.300 nan 0.000 0.584 328 P HA 0.008 nan 4.420 nan 0.000 0.224 328 P C 0.225 177.475 177.300 -0.084 0.000 1.159 328 P CA 1.131 63.683 63.100 -0.913 0.000 0.824 328 P CB 0.242 31.138 31.700 -1.340 0.000 0.833 329 T N -4.286 110.333 114.554 0.109 0.000 3.516 329 T HA 0.245 4.599 4.350 0.007 0.000 0.300 329 T C -0.221 174.613 174.700 0.224 0.000 0.995 329 T CA -0.454 61.838 62.100 0.321 0.000 0.982 329 T CB -1.453 67.568 68.868 0.255 0.000 1.199 329 T HN 0.048 nan 8.240 nan 0.000 0.481 330 C N 2.272 121.722 119.300 0.250 0.000 2.291 330 C HA 0.821 5.285 4.460 0.007 0.000 0.322 330 C C -0.319 174.795 174.990 0.206 0.000 1.205 330 C CA -0.040 59.104 59.018 0.210 0.000 1.495 330 C CB -0.679 27.302 27.740 0.401 0.000 2.127 330 C HN 0.599 nan 8.230 nan 0.000 0.452 331 S N 4.574 120.290 115.700 0.027 0.000 2.542 331 S HA 0.970 5.444 4.470 0.007 0.000 0.293 331 S C -0.969 173.630 174.600 -0.002 0.000 1.089 331 S CA -0.395 57.769 58.200 -0.059 0.000 0.961 331 S CB 1.422 64.572 63.200 -0.084 0.000 1.062 331 S HN 0.879 nan 8.310 nan 0.000 0.483 332 F N -0.737 119.312 119.950 0.164 0.000 2.719 332 F HA 0.637 5.168 4.527 0.007 0.000 0.309 332 F C -2.030 173.881 175.800 0.184 0.000 1.138 332 F CA -1.409 56.644 58.000 0.089 0.000 0.943 332 F CB 0.861 39.861 39.000 -0.001 0.000 1.304 332 F HN 0.297 nan 8.300 nan 0.000 0.445 333 L N 2.258 123.642 121.223 0.269 0.000 2.356 333 L HA 0.409 4.753 4.340 0.007 0.000 0.264 333 L C -2.111 174.813 176.870 0.091 0.000 1.029 333 L CA -1.687 53.223 54.840 0.116 0.000 0.897 333 L CB 1.191 43.199 42.059 -0.085 0.000 1.256 333 L HN 0.373 nan 8.230 nan 0.000 0.444 334 P HA -0.335 nan 4.420 nan 0.000 0.214 334 P C 1.579 178.689 177.300 -0.318 0.000 1.164 334 P CA 2.216 65.379 63.100 0.106 0.000 0.942 334 P CB 0.359 32.208 31.700 0.249 0.000 0.791 335 A N -1.031 121.352 122.820 -0.727 0.000 1.972 335 A HA -0.195 4.129 4.320 0.007 0.000 0.219 335 A C 2.004 179.283 177.584 -0.509 0.000 1.169 335 A CA 2.304 53.432 52.037 -1.514 0.000 0.635 335 A CB -1.298 16.823 19.000 -1.465 0.000 0.810 335 A HN 0.254 nan 8.150 nan 0.000 0.446 336 M N -3.094 116.392 119.600 -0.191 0.000 2.501 336 M HA 0.199 4.683 4.480 0.007 0.000 0.261 336 M C 0.309 176.750 176.300 0.234 0.000 1.129 336 M CA 0.648 55.986 55.300 0.062 0.000 1.126 336 M CB -0.264 32.349 32.600 0.022 0.000 1.359 336 M HN 0.246 nan 8.290 nan 0.000 0.471 337 N N 1.556 120.300 118.700 0.074 0.000 2.800 337 N HA -0.163 4.581 4.740 0.007 0.000 0.250 337 N C -0.486 175.004 175.510 -0.034 0.000 1.078 337 N CA 0.572 53.624 53.050 0.003 0.000 0.804 337 N CB -1.849 36.551 38.487 -0.145 0.000 1.135 337 N HN 0.628 nan 8.380 nan 0.000 0.565 338 N N 0.552 119.219 118.700 -0.056 0.000 2.520 338 N HA 0.312 5.056 4.740 0.007 0.000 0.273 338 N C -0.582 174.837 175.510 -0.152 0.000 1.155 338 N CA 0.201 53.174 53.050 -0.128 0.000 0.967 338 N CB 0.520 38.826 38.487 -0.300 0.000 1.092 338 N HN 0.099 nan 8.380 nan 0.000 0.457 339 I N 2.761 123.136 120.570 -0.325 0.000 2.608 339 I HA 0.451 4.625 4.170 0.007 0.000 0.295 339 I C -0.190 175.628 176.117 -0.498 0.000 1.049 339 I CA -0.624 60.412 61.300 -0.439 0.000 1.063 339 I CB 1.933 39.418 38.000 -0.859 0.000 1.248 339 I HN 0.479 nan 8.210 nan 0.000 0.424 340 R N 5.485 125.696 120.500 -0.481 0.000 2.725 340 R HA 0.817 5.161 4.340 0.007 0.000 0.277 340 R C -1.650 174.215 176.300 -0.725 0.000 0.987 340 R CA -0.804 54.896 56.100 -0.666 0.000 0.901 340 R CB 1.867 31.504 30.300 -1.105 0.000 1.207 340 R HN 0.445 nan 8.270 nan 0.000 0.463 341 I N 1.391 121.580 120.570 -0.635 0.000 2.406 341 I HA 0.347 4.521 4.170 0.007 0.000 0.290 341 I C -0.923 174.706 176.117 -0.813 0.000 0.999 341 I CA -0.752 60.168 61.300 -0.633 0.000 1.124 341 I CB 1.308 39.033 38.000 -0.458 0.000 1.289 341 I HN 0.482 nan 8.210 nan 0.000 0.441 342 W N 5.042 126.131 121.300 -0.352 0.000 2.316 342 W HA 0.386 5.050 4.660 0.006 0.000 0.308 342 W C 0.055 176.328 176.519 -0.410 0.000 1.106 342 W CA -0.567 56.599 57.345 -0.298 0.000 1.262 342 W CB 0.276 29.678 29.460 -0.097 0.000 1.233 342 W HN 0.339 nan 8.180 nan 0.000 0.447 343 H N 4.497 123.506 119.070 -0.101 0.000 2.594 343 H HA 0.227 4.787 4.556 0.006 0.000 0.304 343 H C -2.037 173.169 175.328 -0.204 0.000 1.068 343 H CA -2.240 53.642 56.048 -0.277 0.000 1.308 343 H CB 0.878 30.343 29.762 -0.495 0.000 1.409 343 H HN 0.091 nan 8.280 nan 0.000 0.460 344 P HA 0.143 nan 4.420 nan 0.000 0.275 344 P C 0.130 177.401 177.300 -0.047 0.000 1.227 344 P CA -0.505 62.538 63.100 -0.094 0.000 0.781 344 P CB 1.286 32.791 31.700 -0.325 0.000 0.906 345 R N 1.983 122.472 120.500 -0.019 0.000 2.795 345 R HA 0.489 4.833 4.340 0.007 0.000 0.320 345 R C 0.590 176.762 176.300 -0.213 0.000 1.223 345 R CA -0.225 55.830 56.100 -0.075 0.000 1.305 345 R CB 0.311 30.578 30.300 -0.056 0.000 1.318 345 R HN 0.932 nan 8.270 nan 0.000 0.636 346 G N 1.848 110.286 108.800 -0.603 0.000 2.655 346 G HA2 -0.189 3.775 3.960 0.007 0.000 0.680 346 G HA3 -0.189 3.775 3.960 0.007 0.000 0.680 346 G C -2.128 172.225 174.900 -0.912 0.000 1.302 346 G CA -0.754 43.648 45.100 -1.163 0.000 0.872 346 G HN 0.038 nan 8.290 nan 0.000 0.540 347 P HA -0.004 nan 4.420 nan 0.000 0.223 347 P C 0.832 178.110 177.300 -0.036 0.000 1.151 347 P CA 1.130 64.145 63.100 -0.142 0.000 0.787 347 P CB 0.072 31.767 31.700 -0.008 0.000 0.788 348 N N -0.275 118.387 118.700 -0.064 0.000 2.214 348 N HA 0.105 4.849 4.740 0.007 0.000 0.214 348 N C 0.127 175.651 175.510 0.023 0.000 1.132 348 N CA 0.214 53.269 53.050 0.008 0.000 0.856 348 N CB 1.231 39.724 38.487 0.010 0.000 1.020 348 N HN 0.356 nan 8.380 nan 0.000 0.509 349 E N 0.772 120.976 120.200 0.008 0.000 2.375 349 E HA 0.444 4.798 4.350 0.007 0.000 0.280 349 E C -1.452 175.184 176.600 0.061 0.000 0.972 349 E CA -0.626 55.799 56.400 0.041 0.000 0.782 349 E CB 2.149 31.861 29.700 0.019 0.000 1.229 349 E HN 0.090 nan 8.360 nan 0.000 0.439 350 I N -1.295 119.334 120.570 0.099 0.000 3.095 350 I HA 0.580 4.754 4.170 0.007 0.000 0.310 350 I C -0.931 175.256 176.117 0.117 0.000 1.196 350 I CA -0.945 60.423 61.300 0.113 0.000 0.985 350 I CB 2.271 40.368 38.000 0.163 0.000 1.250 350 I HN 0.338 nan 8.210 nan 0.000 0.446 351 E N 2.376 122.643 120.200 0.111 0.000 2.179 351 E HA 0.553 4.907 4.350 0.007 0.000 0.275 351 E C -1.254 175.406 176.600 0.101 0.000 0.945 351 E CA -1.020 55.470 56.400 0.151 0.000 0.792 351 E CB 2.961 32.836 29.700 0.292 0.000 1.125 351 E HN 0.401 nan 8.360 nan 0.000 0.397 352 V N 2.847 122.698 119.914 -0.105 0.000 2.370 352 V HA 0.238 4.362 4.120 0.007 0.000 0.279 352 V C -0.987 174.993 176.094 -0.190 0.000 1.029 352 V CA -0.752 61.321 62.300 -0.378 0.000 0.870 352 V CB 0.227 31.451 31.823 -0.998 0.000 0.984 352 V HN 0.594 nan 8.190 nan 0.000 0.451 353 W N 3.355 124.403 121.300 -0.420 0.000 2.411 353 W HA 0.797 5.460 4.660 0.005 0.000 0.317 353 W C 0.063 176.497 176.519 -0.142 0.000 1.030 353 W CA -1.007 56.230 57.345 -0.180 0.000 1.239 353 W CB 1.665 31.118 29.460 -0.011 0.000 1.304 353 W HN 0.652 nan 8.180 nan 0.000 0.437 354 A N 4.897 127.839 122.820 0.203 0.000 2.386 354 A HA 0.987 5.311 4.320 0.007 0.000 0.311 354 A C -1.347 176.464 177.584 0.378 0.000 1.068 354 A CA -0.562 51.593 52.037 0.196 0.000 0.743 354 A CB 1.173 20.331 19.000 0.264 0.000 1.258 354 A HN 0.623 nan 8.150 nan 0.000 0.429 355 F N -0.634 119.380 119.950 0.106 0.000 2.745 355 F HA 0.881 5.412 4.527 0.006 0.000 0.316 355 F C -0.303 175.553 175.800 0.093 0.000 1.155 355 F CA -0.399 57.674 58.000 0.122 0.000 0.937 355 F CB 1.600 40.703 39.000 0.172 0.000 1.361 355 F HN 0.685 nan 8.300 nan 0.000 0.472 356 T N 0.496 115.148 114.554 0.163 0.000 2.906 356 T HA 0.752 5.106 4.350 0.007 0.000 0.295 356 T C -1.439 173.271 174.700 0.017 0.000 1.061 356 T CA -0.689 61.418 62.100 0.013 0.000 1.000 356 T CB 1.590 70.509 68.868 0.084 0.000 1.103 356 T HN 0.821 nan 8.240 nan 0.000 0.486 357 L N 2.959 124.120 121.223 -0.103 0.000 2.330 357 L HA 0.881 5.225 4.340 0.007 0.000 0.271 357 L C -0.162 176.546 176.870 -0.270 0.000 1.013 357 L CA -1.380 53.359 54.840 -0.169 0.000 0.816 357 L CB 2.036 43.989 42.059 -0.176 0.000 1.287 357 L HN 0.745 nan 8.230 nan 0.000 0.435 358 V N -2.765 116.996 119.914 -0.255 0.000 3.040 358 V HA 0.502 4.626 4.120 0.007 0.000 0.312 358 V C -0.792 175.211 176.094 -0.151 0.000 1.115 358 V CA -1.092 61.029 62.300 -0.300 0.000 0.998 358 V CB 2.004 33.690 31.823 -0.229 0.000 1.042 358 V HN 0.551 nan 8.190 nan 0.000 0.433 359 D N 1.831 122.191 120.400 -0.067 0.000 2.487 359 D HA 0.276 4.920 4.640 0.007 0.000 0.243 359 D C 1.264 177.563 176.300 -0.002 0.000 1.154 359 D CA 0.895 54.907 54.000 0.019 0.000 0.876 359 D CB 1.739 42.622 40.800 0.138 0.000 1.161 359 D HN 0.938 nan 8.370 nan 0.000 0.478 360 A N 3.409 126.225 122.820 -0.006 0.000 2.024 360 A HA -0.217 4.107 4.320 0.007 0.000 0.220 360 A C 1.389 178.976 177.584 0.006 0.000 1.164 360 A CA 1.640 53.671 52.037 -0.010 0.000 0.643 360 A CB -0.107 18.890 19.000 -0.004 0.000 0.806 360 A HN 0.611 nan 8.150 nan 0.000 0.451 361 D N -0.783 119.634 120.400 0.028 0.000 2.368 361 D HA 0.413 5.057 4.640 0.007 0.000 0.218 361 D C 0.502 176.842 176.300 0.067 0.000 1.112 361 D CA 0.319 54.342 54.000 0.040 0.000 0.834 361 D CB -0.626 40.197 40.800 0.039 0.000 0.953 361 D HN 0.351 nan 8.370 nan 0.000 0.505 362 A N 1.330 124.191 122.820 0.070 0.000 2.498 362 A HA 0.410 4.734 4.320 0.007 0.000 0.239 362 A C -2.176 175.414 177.584 0.010 0.000 1.068 362 A CA -0.835 51.239 52.037 0.060 0.000 0.766 362 A CB -0.263 18.725 19.000 -0.021 0.000 1.003 362 A HN 0.089 nan 8.150 nan 0.000 0.497 363 P HA 0.164 nan 4.420 nan 0.000 0.267 363 P C 0.921 178.208 177.300 -0.021 0.000 1.200 363 P CA 0.648 63.748 63.100 -0.001 0.000 0.772 363 P CB 0.664 32.369 31.700 0.008 0.000 0.855 364 A N 3.122 125.938 122.820 -0.006 0.000 1.927 364 A HA -0.279 4.045 4.320 0.007 0.000 0.220 364 A C 1.835 179.414 177.584 -0.008 0.000 1.185 364 A CA 2.017 54.051 52.037 -0.005 0.000 0.639 364 A CB -1.164 17.836 19.000 0.000 0.000 0.820 364 A HN 0.611 nan 8.150 nan 0.000 0.451 365 E N -0.200 119.994 120.200 -0.010 0.000 2.110 365 E HA -0.133 4.221 4.350 0.007 0.000 0.193 365 E C 1.817 178.405 176.600 -0.021 0.000 0.988 365 E CA 1.204 57.598 56.400 -0.010 0.000 0.804 365 E CB -0.189 29.509 29.700 -0.003 0.000 0.745 365 E HN 0.596 nan 8.360 nan 0.000 0.458 366 I N 1.015 121.550 120.570 -0.057 0.000 2.286 366 I HA -0.165 4.009 4.170 0.007 0.000 0.245 366 I C 1.870 178.015 176.117 0.046 0.000 1.104 366 I CA 1.231 62.474 61.300 -0.095 0.000 1.397 366 I CB -0.830 36.947 38.000 -0.372 0.000 1.072 366 I HN 0.087 nan 8.210 nan 0.000 0.417 367 K N 0.568 120.986 120.400 0.029 0.000 2.063 367 K HA -0.246 4.078 4.320 0.007 0.000 0.208 367 K C 2.038 178.693 176.600 0.091 0.000 1.048 367 K CA 1.543 57.872 56.287 0.070 0.000 0.928 367 K CB -0.129 32.379 32.500 0.013 0.000 0.713 367 K HN 0.095 nan 8.250 nan 0.000 0.442 368 E N 1.371 121.597 120.200 0.043 0.000 2.110 368 E HA -0.183 4.171 4.350 0.007 0.000 0.193 368 E C 1.791 178.402 176.600 0.019 0.000 0.988 368 E CA 1.392 57.807 56.400 0.024 0.000 0.804 368 E CB 0.039 29.739 29.700 0.000 0.000 0.745 368 E HN 0.171 nan 8.360 nan 0.000 0.458 369 E N -0.490 119.726 120.200 0.026 0.000 2.051 369 E HA -0.181 4.173 4.350 0.007 0.000 0.192 369 E C 2.173 178.810 176.600 0.062 0.000 0.991 369 E CA 1.050 57.463 56.400 0.022 0.000 0.799 369 E CB -0.598 29.110 29.700 0.013 0.000 0.748 369 E HN 0.465 nan 8.360 nan 0.000 0.449 370 Y N 1.075 121.412 120.300 0.062 0.000 2.207 370 Y HA -0.226 4.328 4.550 0.006 0.000 0.287 370 Y C 2.767 178.713 175.900 0.076 0.000 1.156 370 Y CA 1.746 59.892 58.100 0.077 0.000 1.182 370 Y CB -0.097 38.387 38.460 0.040 0.000 0.979 370 Y HN -0.004 nan 8.280 nan 0.000 0.521 371 R N 0.291 120.907 120.500 0.193 0.000 2.061 371 R HA -0.155 4.189 4.340 0.007 0.000 0.230 371 R C 2.394 178.734 176.300 0.067 0.000 1.140 371 R CA 1.480 57.651 56.100 0.118 0.000 0.940 371 R CB -0.202 30.141 30.300 0.071 0.000 0.839 371 R HN 0.234 nan 8.270 nan 0.000 0.429 372 R N -0.725 119.766 120.500 -0.015 0.000 2.091 372 R HA -0.144 4.200 4.340 0.007 0.000 0.238 372 R C 2.276 178.500 176.300 -0.127 0.000 1.136 372 R CA 1.490 57.522 56.100 -0.114 0.000 0.959 372 R CB -0.389 29.773 30.300 -0.230 0.000 0.856 372 R HN 0.479 nan 8.270 nan 0.000 0.437 373 H N -0.156 118.919 119.070 0.009 0.000 2.436 373 H HA 0.038 4.597 4.556 0.006 0.000 0.294 373 H C 1.799 177.140 175.328 0.022 0.000 1.048 373 H CA 0.670 56.708 56.048 -0.017 0.000 1.353 373 H CB -0.126 29.603 29.762 -0.056 0.000 1.414 373 H HN 0.279 nan 8.280 nan 0.000 0.536 374 N N 0.692 119.536 118.700 0.239 0.000 2.166 374 N HA -0.111 4.633 4.740 0.007 0.000 0.186 374 N C 1.992 177.630 175.510 0.213 0.000 1.019 374 N CA 0.870 54.110 53.050 0.317 0.000 0.856 374 N CB 0.064 38.736 38.487 0.309 0.000 0.993 374 N HN 0.289 nan 8.380 nan 0.000 0.426 375 I N 1.005 121.645 120.570 0.118 0.000 2.163 375 I HA -0.241 3.933 4.170 0.007 0.000 0.240 375 I C 2.709 178.833 176.117 0.012 0.000 1.081 375 I CA 0.890 62.227 61.300 0.061 0.000 1.353 375 I CB -0.266 37.750 38.000 0.027 0.000 1.054 375 I HN 0.083 nan 8.210 nan 0.000 0.407 376 R N 1.033 121.528 120.500 -0.007 0.000 2.105 376 R HA -0.181 4.163 4.340 0.007 0.000 0.239 376 R C 1.864 178.118 176.300 -0.076 0.000 1.135 376 R CA 1.847 57.930 56.100 -0.028 0.000 0.967 376 R CB -0.102 30.201 30.300 0.004 0.000 0.861 376 R HN 0.445 nan 8.270 nan 0.000 0.442 377 N N -1.139 117.450 118.700 -0.186 0.000 2.439 377 N HA -0.011 4.733 4.740 0.007 0.000 0.176 377 N C 0.363 175.519 175.510 -0.589 0.000 1.029 377 N CA 0.846 53.591 53.050 -0.510 0.000 0.886 377 N CB 0.379 38.187 38.487 -1.131 0.000 1.057 377 N HN 0.167 nan 8.380 nan 0.000 0.437 378 F N 0.594 120.609 119.950 0.107 0.000 2.724 378 F HA 0.273 4.803 4.527 0.006 0.000 0.310 378 F C 1.172 177.046 175.800 0.124 0.000 1.107 378 F CA -0.755 57.337 58.000 0.153 0.000 1.218 378 F CB -0.107 39.001 39.000 0.181 0.000 1.042 378 F HN -0.193 nan 8.300 nan 0.000 0.540 379 S N 0.325 116.084 115.700 0.099 0.000 2.652 379 S HA 0.595 5.069 4.470 0.007 0.000 0.267 379 S C 1.708 175.983 174.600 -0.541 0.000 1.201 379 S CA -0.082 58.034 58.200 -0.139 0.000 0.996 379 S CB 1.078 64.220 63.200 -0.097 0.000 1.054 379 S HN 0.132 nan 8.310 nan 0.000 0.561 380 A N 0.137 122.303 122.820 -1.090 0.000 2.024 380 A HA 0.150 4.474 4.320 0.007 0.000 0.220 380 A C 1.937 179.234 177.584 -0.477 0.000 1.164 380 A CA 1.482 52.815 52.037 -1.174 0.000 0.643 380 A CB -1.578 16.708 19.000 -1.191 0.000 0.806 380 A HN 1.157 nan 8.150 nan 0.000 0.451 381 G N -0.566 108.051 108.800 -0.304 0.000 3.141 381 G HA2 0.391 4.355 3.960 0.007 0.000 0.218 381 G HA3 0.391 4.355 3.960 0.007 0.000 0.218 381 G C 0.727 175.555 174.900 -0.120 0.000 1.170 381 G CA 0.412 45.412 45.100 -0.168 0.000 0.769 381 G HN 0.717 nan 8.290 nan 0.000 0.546 382 G N 0.123 108.851 108.800 -0.119 0.000 2.432 382 G HA2 0.299 4.263 3.960 0.007 0.000 0.239 382 G HA3 0.299 4.263 3.960 0.007 0.000 0.239 382 G C 1.284 176.156 174.900 -0.046 0.000 1.291 382 G CA 0.266 45.327 45.100 -0.066 0.000 0.863 382 G HN 0.567 nan 8.290 nan 0.000 0.560 383 V N 0.149 120.032 119.914 -0.052 0.000 2.913 383 V HA 0.008 4.132 4.120 0.007 0.000 0.260 383 V C 1.842 177.846 176.094 -0.149 0.000 1.098 383 V CA 1.233 63.483 62.300 -0.083 0.000 1.121 383 V CB -0.931 30.837 31.823 -0.091 0.000 0.714 383 V HN 0.518 nan 8.190 nan 0.000 0.487 384 F N 0.886 120.710 119.950 -0.209 0.000 2.208 384 F HA 0.222 4.753 4.527 0.007 0.000 0.282 384 F C 2.466 178.309 175.800 0.072 0.000 1.071 384 F CA 1.411 59.284 58.000 -0.213 0.000 1.228 384 F CB -0.678 38.047 39.000 -0.459 0.000 1.088 384 F HN 0.150 nan 8.300 nan 0.000 0.512 385 E N 0.803 121.185 120.200 0.302 0.000 2.136 385 E HA -0.289 4.065 4.350 0.007 0.000 0.202 385 E C 1.989 178.673 176.600 0.140 0.000 1.019 385 E CA 1.914 58.492 56.400 0.296 0.000 0.819 385 E CB -0.382 29.483 29.700 0.276 0.000 0.739 385 E HN 0.453 nan 8.360 nan 0.000 0.458 386 Q N -0.398 119.433 119.800 0.050 0.000 2.112 386 Q HA -0.192 4.152 4.340 0.007 0.000 0.206 386 Q C 1.682 177.665 176.000 -0.029 0.000 0.987 386 Q CA 1.658 57.456 55.803 -0.010 0.000 0.858 386 Q CB -0.120 28.594 28.738 -0.041 0.000 0.905 386 Q HN 0.382 nan 8.270 nan 0.000 0.420 387 D N 0.106 120.498 120.400 -0.013 0.000 2.234 387 D HA -0.094 4.550 4.640 0.007 0.000 0.205 387 D C 1.304 177.485 176.300 -0.199 0.000 0.962 387 D CA 0.650 54.593 54.000 -0.094 0.000 0.855 387 D CB -0.139 40.595 40.800 -0.110 0.000 0.951 387 D HN 0.173 nan 8.370 nan 0.000 0.500 388 D N 0.453 120.748 120.400 -0.174 0.000 2.084 388 D HA -0.107 4.537 4.640 0.007 0.000 0.194 388 D C 2.145 177.910 176.300 -0.892 0.000 0.990 388 D CA 1.406 55.048 54.000 -0.598 0.000 0.826 388 D CB -0.415 40.089 40.800 -0.494 0.000 0.971 388 D HN 0.259 nan 8.370 nan 0.000 0.453 389 G N 0.533 109.082 108.800 -0.418 0.000 2.422 389 G HA2 -0.261 3.703 3.960 0.007 0.000 0.218 389 G HA3 -0.261 3.703 3.960 0.007 0.000 0.218 389 G C 1.574 176.426 174.900 -0.080 0.000 1.140 389 G CA 0.850 45.871 45.100 -0.132 0.000 0.775 389 G HN 0.233 nan 8.290 nan 0.000 0.545 390 E N 1.375 121.499 120.200 -0.127 0.000 2.077 390 E HA -0.116 4.238 4.350 0.007 0.000 0.193 390 E C 2.309 178.839 176.600 -0.117 0.000 0.989 390 E CA 1.388 57.733 56.400 -0.092 0.000 0.800 390 E CB -0.247 29.394 29.700 -0.097 0.000 0.746 390 E HN 0.303 nan 8.360 nan 0.000 0.452 391 N N -0.044 118.533 118.700 -0.206 0.000 2.058 391 N HA -0.145 4.599 4.740 0.007 0.000 0.191 391 N C 1.494 176.943 175.510 -0.101 0.000 1.037 391 N CA 1.430 54.365 53.050 -0.190 0.000 0.848 391 N CB -0.690 37.642 38.487 -0.258 0.000 1.021 391 N HN 0.328 nan 8.380 nan 0.000 0.422 392 W N 1.451 122.636 121.300 -0.193 0.000 2.338 392 W HA -0.016 4.646 4.660 0.004 0.000 0.304 392 W C 2.275 178.652 176.519 -0.236 0.000 1.212 392 W CA 0.191 57.360 57.345 -0.293 0.000 1.264 392 W CB -1.312 28.050 29.460 -0.163 0.000 1.142 392 W HN -0.128 nan 8.180 nan 0.000 0.512 393 V N 0.584 120.560 119.914 0.103 0.000 2.332 393 V HA -0.264 3.860 4.120 0.007 0.000 0.248 393 V C 2.419 178.509 176.094 -0.008 0.000 1.055 393 V CA 2.067 64.401 62.300 0.056 0.000 1.038 393 V CB -0.599 31.260 31.823 0.061 0.000 0.651 393 V HN 0.009 nan 8.190 nan 0.000 0.450 394 E N -0.234 119.940 120.200 -0.043 0.000 2.072 394 E HA -0.076 4.278 4.350 0.007 0.000 0.190 394 E C 2.162 178.703 176.600 -0.097 0.000 0.982 394 E CA 0.986 57.349 56.400 -0.062 0.000 0.803 394 E CB -0.300 29.358 29.700 -0.070 0.000 0.755 394 E HN 0.560 nan 8.360 nan 0.000 0.453 395 I N 1.041 121.508 120.570 -0.172 0.000 2.113 395 I HA -0.364 3.810 4.170 0.007 0.000 0.242 395 I C 2.662 178.667 176.117 -0.186 0.000 1.064 395 I CA 1.563 62.699 61.300 -0.273 0.000 1.320 395 I CB -0.253 37.373 38.000 -0.624 0.000 1.028 395 I HN 0.109 nan 8.210 nan 0.000 0.406 396 Q N 1.141 120.853 119.800 -0.147 0.000 2.124 396 Q HA -0.250 4.094 4.340 0.007 0.000 0.202 396 Q C 2.000 178.005 176.000 0.008 0.000 0.977 396 Q CA 1.822 57.616 55.803 -0.014 0.000 0.850 396 Q CB -0.144 28.615 28.738 0.034 0.000 0.901 396 Q HN 0.270 nan 8.270 nan 0.000 0.429 397 K N -0.657 119.739 120.400 -0.007 0.000 2.057 397 K HA -0.066 4.258 4.320 0.007 0.000 0.207 397 K C 1.871 178.474 176.600 0.004 0.000 1.049 397 K CA 1.859 58.148 56.287 0.004 0.000 0.931 397 K CB -1.019 31.480 32.500 -0.001 0.000 0.714 397 K HN 0.273 nan 8.250 nan 0.000 0.440 398 G N 0.815 109.606 108.800 -0.015 0.000 2.442 398 G HA2 -0.197 3.767 3.960 0.007 0.000 0.219 398 G HA3 -0.197 3.767 3.960 0.007 0.000 0.219 398 G C 1.317 176.224 174.900 0.010 0.000 1.141 398 G CA 0.986 46.080 45.100 -0.011 0.000 0.763 398 G HN 0.331 nan 8.290 nan 0.000 0.554 399 L N -0.103 121.133 121.223 0.023 0.000 2.622 399 L HA 0.118 4.462 4.340 0.007 0.000 0.233 399 L C 2.759 179.668 176.870 0.064 0.000 1.156 399 L CA 0.024 54.896 54.840 0.053 0.000 0.866 399 L CB -0.126 41.988 42.059 0.091 0.000 0.980 399 L HN 0.181 nan 8.230 nan 0.000 0.448 400 R N 0.229 120.762 120.500 0.054 0.000 2.189 400 R HA 0.030 4.374 4.340 0.007 0.000 0.218 400 R C 1.251 177.595 176.300 0.074 0.000 1.074 400 R CA 0.459 56.596 56.100 0.061 0.000 0.991 400 R CB -0.184 30.145 30.300 0.048 0.000 0.883 400 R HN 0.303 nan 8.270 nan 0.000 0.457 401 G N -0.668 108.171 108.800 0.064 0.000 2.467 401 G HA2 -0.066 3.898 3.960 0.007 0.000 0.257 401 G HA3 -0.066 3.898 3.960 0.007 0.000 0.257 401 G C -0.077 174.893 174.900 0.116 0.000 1.227 401 G CA -0.447 44.702 45.100 0.082 0.000 0.835 401 G HN 0.134 nan 8.290 nan 0.000 0.556 402 Y N 1.247 121.561 120.300 0.024 0.000 2.163 402 Y HA -0.064 4.489 4.550 0.005 0.000 0.288 402 Y C 2.460 178.375 175.900 0.024 0.000 1.136 402 Y CA 1.836 59.951 58.100 0.025 0.000 1.147 402 Y CB 0.205 38.677 38.460 0.020 0.000 0.987 402 Y HN 0.358 nan 8.280 nan 0.000 0.509 403 K N 0.435 120.759 120.400 -0.128 0.000 2.217 403 K HA 0.053 4.377 4.320 0.007 0.000 0.202 403 K C 2.188 178.699 176.600 -0.148 0.000 1.051 403 K CA 0.925 57.082 56.287 -0.215 0.000 0.952 403 K CB -0.797 31.671 32.500 -0.054 0.000 0.736 403 K HN 0.419 nan 8.250 nan 0.000 0.453 404 A N 1.322 124.098 122.820 -0.073 0.000 2.178 404 A HA -0.119 4.205 4.320 0.007 0.000 0.218 404 A C 1.639 179.195 177.584 -0.048 0.000 1.157 404 A CA 1.299 53.309 52.037 -0.044 0.000 0.689 404 A CB -0.112 18.882 19.000 -0.010 0.000 0.787 404 A HN 0.210 nan 8.150 nan 0.000 0.465 405 K N -0.546 119.799 120.400 -0.092 0.000 2.374 405 K HA 0.064 4.388 4.320 0.007 0.000 0.202 405 K C 1.396 177.924 176.600 -0.120 0.000 1.040 405 K CA 0.690 56.938 56.287 -0.065 0.000 1.085 405 K CB 0.457 32.949 32.500 -0.014 0.000 0.873 405 K HN 0.528 nan 8.250 nan 0.000 0.539 406 S N -0.142 115.436 115.700 -0.204 0.000 2.548 406 S HA 0.110 4.584 4.470 0.007 0.000 0.215 406 S C 0.554 175.081 174.600 -0.121 0.000 0.976 406 S CA -0.184 57.873 58.200 -0.238 0.000 0.908 406 S CB 0.252 63.209 63.200 -0.407 0.000 0.781 406 S HN 0.116 nan 8.310 nan 0.000 0.519 407 Q N 1.345 121.093 119.800 -0.086 0.000 2.389 407 Q HA 0.502 4.846 4.340 0.007 0.000 0.277 407 Q C -2.994 172.981 176.000 -0.042 0.000 1.082 407 Q CA -2.444 53.326 55.803 -0.055 0.000 0.810 407 Q CB 2.468 31.175 28.738 -0.051 0.000 1.374 407 Q HN 0.194 nan 8.270 nan 0.000 0.422 408 P HA 0.150 nan 4.420 nan 0.000 0.274 408 P C -0.785 176.494 177.300 -0.035 0.000 1.231 408 P CA -0.112 62.964 63.100 -0.040 0.000 0.790 408 P CB 0.765 32.441 31.700 -0.040 0.000 0.951 409 L N 1.645 122.845 121.223 -0.039 0.000 2.399 409 L HA 0.349 4.693 4.340 0.007 0.000 0.265 409 L C 1.139 177.986 176.870 -0.038 0.000 1.089 409 L CA -0.639 54.185 54.840 -0.027 0.000 0.802 409 L CB 0.344 42.400 42.059 -0.005 0.000 1.180 409 L HN 0.402 nan 8.230 nan 0.000 0.454 410 N N 1.387 120.075 118.700 -0.019 0.000 2.420 410 N HA 0.328 5.072 4.740 0.007 0.000 0.249 410 N C -0.750 174.754 175.510 -0.011 0.000 1.033 410 N CA -0.112 52.929 53.050 -0.015 0.000 0.944 410 N CB 1.612 40.099 38.487 -0.001 0.000 1.113 410 N HN 0.697 nan 8.380 nan 0.000 0.502 411 A N 4.068 126.873 122.820 -0.024 0.000 3.113 411 A HA 0.211 4.535 4.320 0.007 0.000 0.307 411 A C 0.726 178.303 177.584 -0.013 0.000 1.025 411 A CA -0.380 51.650 52.037 -0.011 0.000 1.012 411 A CB 0.183 19.173 19.000 -0.018 0.000 1.085 411 A HN 0.757 nan 8.150 nan 0.000 0.519 412 Q N -0.422 119.368 119.800 -0.017 0.000 2.384 412 Q HA 0.222 4.566 4.340 0.007 0.000 0.207 412 Q C 0.771 176.754 176.000 -0.028 0.000 0.904 412 Q CA -0.110 55.681 55.803 -0.020 0.000 0.933 412 Q CB 0.230 28.958 28.738 -0.017 0.000 1.077 412 Q HN 0.802 nan 8.270 nan 0.000 0.522 413 M N 0.551 120.125 119.600 -0.043 0.000 2.290 413 M HA -0.032 4.452 4.480 0.007 0.000 0.356 413 M C 0.659 176.933 176.300 -0.044 0.000 1.448 413 M CA 1.565 56.823 55.300 -0.071 0.000 0.993 413 M CB 0.142 32.651 32.600 -0.152 0.000 1.934 413 M HN 0.472 nan 8.290 nan 0.000 0.461 414 G N 3.960 112.746 108.800 -0.023 0.000 2.155 414 G HA2 -0.271 3.693 3.960 0.007 0.000 0.257 414 G HA3 -0.271 3.693 3.960 0.007 0.000 0.257 414 G C -0.225 174.671 174.900 -0.006 0.000 0.983 414 G CA 0.096 45.197 45.100 0.001 0.000 0.676 414 G HN 0.696 nan 8.290 nan 0.000 0.528 415 L N 1.084 122.299 121.223 -0.014 0.000 2.628 415 L HA 0.463 4.807 4.340 0.007 0.000 0.274 415 L C 1.613 178.476 176.870 -0.011 0.000 1.209 415 L CA 1.737 56.567 54.840 -0.016 0.000 0.930 415 L CB -0.051 41.997 42.059 -0.017 0.000 1.183 415 L HN 1.587 nan 8.230 nan 0.000 0.492 416 G N 4.417 113.209 108.800 -0.014 0.000 2.221 416 G HA2 -0.333 3.631 3.960 0.007 0.000 0.265 416 G HA3 -0.333 3.631 3.960 0.007 0.000 0.265 416 G C 0.946 175.847 174.900 0.002 0.000 1.041 416 G CA 0.675 45.770 45.100 -0.009 0.000 0.807 416 G HN 0.714 nan 8.290 nan 0.000 0.502 417 R N -0.697 119.807 120.500 0.007 0.000 2.509 417 R HA 0.252 4.596 4.340 0.007 0.000 0.297 417 R C 0.595 176.916 176.300 0.035 0.000 0.951 417 R CA 0.198 56.310 56.100 0.020 0.000 1.103 417 R CB 0.696 31.009 30.300 0.023 0.000 1.283 417 R HN 0.293 nan 8.270 nan 0.000 0.534 418 S N 1.093 116.808 115.700 0.026 0.000 2.616 418 S HA 0.280 4.754 4.470 0.007 0.000 0.277 418 S C -0.594 174.041 174.600 0.059 0.000 1.234 418 S CA -0.512 57.713 58.200 0.041 0.000 1.028 418 S CB 1.779 64.986 63.200 0.012 0.000 0.988 418 S HN 0.097 nan 8.310 nan 0.000 0.522 419 Q N 0.868 120.727 119.800 0.097 0.000 2.315 419 Q HA 0.253 4.597 4.340 0.007 0.000 0.273 419 Q C -0.515 175.573 176.000 0.147 0.000 1.053 419 Q CA -0.566 55.302 55.803 0.109 0.000 0.817 419 Q CB 1.632 30.437 28.738 0.111 0.000 1.326 419 Q HN 0.747 nan 8.270 nan 0.000 0.423 420 T N -0.291 114.338 114.554 0.125 0.000 3.272 420 T HA 0.315 4.669 4.350 0.007 0.000 0.250 420 T C 0.843 175.635 174.700 0.153 0.000 1.082 420 T CA 0.452 62.640 62.100 0.147 0.000 0.968 420 T CB -0.097 68.840 68.868 0.114 0.000 1.015 420 T HN 0.589 nan 8.240 nan 0.000 0.563 421 G N -0.142 108.751 108.800 0.154 0.000 3.839 421 G HA2 0.142 4.106 3.960 0.007 0.000 0.286 421 G HA3 0.142 4.106 3.960 0.007 0.000 0.286 421 G C 0.042 175.028 174.900 0.143 0.000 1.005 421 G CA -0.493 44.683 45.100 0.126 0.000 0.824 421 G HN 0.563 nan 8.290 nan 0.000 0.489 422 H N 2.063 121.210 119.070 0.129 0.000 3.064 422 H HA 0.028 4.588 4.556 0.007 0.000 0.329 422 H C -1.010 174.364 175.328 0.076 0.000 1.020 422 H CA -0.282 55.847 56.048 0.137 0.000 1.402 422 H CB 2.071 31.980 29.762 0.244 0.000 1.379 422 H HN 0.082 nan 8.280 nan 0.000 0.594 423 P HA -0.065 nan 4.420 nan 0.000 0.222 423 P C 0.444 177.726 177.300 -0.031 0.000 1.153 423 P CA 0.833 63.909 63.100 -0.040 0.000 0.798 423 P CB 0.661 32.295 31.700 -0.111 0.000 0.796 424 D N -0.777 119.634 120.400 0.018 0.000 2.259 424 D HA 0.080 4.724 4.640 0.007 0.000 0.216 424 D C 0.380 176.337 176.300 -0.571 0.000 0.961 424 D CA 0.728 54.479 54.000 -0.415 0.000 0.878 424 D CB -0.113 40.212 40.800 -0.791 0.000 1.009 424 D HN 0.230 nan 8.370 nan 0.000 0.490 425 F N 1.957 122.086 119.950 0.299 0.000 2.467 425 F HA 0.360 4.891 4.527 0.007 0.000 0.336 425 F C -2.077 173.867 175.800 0.241 0.000 1.123 425 F CA -2.450 55.677 58.000 0.212 0.000 0.964 425 F CB 2.024 41.242 39.000 0.364 0.000 1.136 425 F HN -0.282 nan 8.300 nan 0.000 0.447 426 P HA 0.369 nan 4.420 nan 0.000 0.274 426 P C 0.325 177.875 177.300 0.417 0.000 1.231 426 P CA 0.251 63.494 63.100 0.239 0.000 0.790 426 P CB 1.309 33.038 31.700 0.047 0.000 0.951 427 G N 1.787 110.808 108.800 0.369 0.000 2.681 427 G HA2 -0.229 3.735 3.960 0.007 0.000 0.220 427 G HA3 -0.229 3.735 3.960 0.007 0.000 0.220 427 G C -0.383 174.742 174.900 0.376 0.000 1.353 427 G CA -0.515 44.853 45.100 0.448 0.000 0.872 427 G HN 0.745 nan 8.290 nan 0.000 0.557 428 N N 0.119 118.984 118.700 0.275 0.000 2.402 428 N HA 0.416 5.160 4.740 0.007 0.000 0.259 428 N C -0.177 175.417 175.510 0.140 0.000 1.167 428 N CA 0.202 53.330 53.050 0.131 0.000 0.949 428 N CB 0.486 38.969 38.487 -0.006 0.000 1.212 428 N HN 0.715 nan 8.380 nan 0.000 0.493 429 V N 2.115 122.137 119.914 0.181 0.000 2.448 429 V HA 0.786 4.910 4.120 0.007 0.000 0.295 429 V C 0.915 177.060 176.094 0.085 0.000 1.025 429 V CA -0.617 61.774 62.300 0.151 0.000 0.859 429 V CB 1.350 33.306 31.823 0.222 0.000 0.988 429 V HN 0.674 nan 8.190 nan 0.000 0.431 430 G N 2.151 110.949 108.800 -0.004 0.000 3.262 430 G HA2 0.490 4.454 3.960 0.007 0.000 0.229 430 G HA3 0.490 4.454 3.960 0.007 0.000 0.229 430 G C -1.543 173.348 174.900 -0.015 0.000 1.280 430 G CA -0.604 44.507 45.100 0.019 0.000 0.951 430 G HN 0.429 nan 8.290 nan 0.000 0.589 431 Y N -0.351 119.878 120.300 -0.119 0.000 2.314 431 Y HA 0.346 4.900 4.550 0.007 0.000 0.334 431 Y C 1.568 177.309 175.900 -0.264 0.000 1.266 431 Y CA -0.132 57.871 58.100 -0.160 0.000 1.391 431 Y CB 1.689 40.104 38.460 -0.075 0.000 1.306 431 Y HN 0.242 nan 8.280 nan 0.000 0.558 432 V N 5.144 124.433 119.914 -1.042 0.000 2.407 432 V HA -0.218 3.906 4.120 0.007 0.000 0.248 432 V C -0.164 175.456 176.094 -0.791 0.000 1.055 432 V CA 1.484 63.178 62.300 -1.010 0.000 1.049 432 V CB -0.686 30.467 31.823 -1.117 0.000 0.662 432 V HN 0.637 nan 8.190 nan 0.000 0.455 433 Y N 1.213 121.056 120.300 -0.763 0.000 2.650 433 Y HA 0.721 5.275 4.550 0.007 0.000 0.343 433 Y C 0.304 176.084 175.900 -0.201 0.000 1.078 433 Y CA -0.487 57.416 58.100 -0.328 0.000 1.356 433 Y CB -0.113 38.255 38.460 -0.153 0.000 1.204 433 Y HN 0.287 nan 8.280 nan 0.000 0.508 434 A N 1.645 124.437 122.820 -0.047 0.000 2.599 434 A HA 0.744 5.068 4.320 0.007 0.000 0.290 434 A C -0.335 177.223 177.584 -0.044 0.000 1.101 434 A CA -0.922 51.085 52.037 -0.049 0.000 0.674 434 A CB 1.262 20.242 19.000 -0.032 0.000 1.277 434 A HN 0.550 nan 8.150 nan 0.000 0.419 435 E N -0.208 119.971 120.200 -0.035 0.000 2.995 435 E HA 0.105 4.459 4.350 0.007 0.000 0.203 435 E C 0.282 176.876 176.600 -0.010 0.000 0.980 435 E CA -0.116 56.281 56.400 -0.006 0.000 1.172 435 E CB 0.971 30.676 29.700 0.010 0.000 1.088 435 E HN 0.654 nan 8.360 nan 0.000 0.463 436 E N 1.422 121.601 120.200 -0.035 0.000 2.046 436 E HA -0.104 4.250 4.350 0.007 0.000 0.190 436 E C 1.924 178.478 176.600 -0.077 0.000 0.982 436 E CA 1.612 57.979 56.400 -0.055 0.000 0.800 436 E CB -0.022 29.638 29.700 -0.066 0.000 0.756 436 E HN 0.290 nan 8.360 nan 0.000 0.449 437 A N 1.015 123.784 122.820 -0.085 0.000 1.908 437 A HA -0.116 4.208 4.320 0.007 0.000 0.218 437 A C 2.453 179.999 177.584 -0.063 0.000 1.181 437 A CA 2.326 54.303 52.037 -0.100 0.000 0.627 437 A CB -1.180 17.784 19.000 -0.060 0.000 0.818 437 A HN 0.389 nan 8.150 nan 0.000 0.445 438 A N -0.106 122.707 122.820 -0.013 0.000 1.859 438 A HA -0.236 4.088 4.320 0.007 0.000 0.217 438 A C 2.244 179.877 177.584 0.082 0.000 1.198 438 A CA 1.820 53.873 52.037 0.026 0.000 0.629 438 A CB -0.596 18.478 19.000 0.124 0.000 0.830 438 A HN 0.558 nan 8.150 nan 0.000 0.446 439 R N -1.048 119.505 120.500 0.088 0.000 2.105 439 R HA -0.133 4.211 4.340 0.007 0.000 0.239 439 R C 2.371 178.705 176.300 0.057 0.000 1.135 439 R CA 1.173 57.332 56.100 0.098 0.000 0.967 439 R CB -0.716 29.598 30.300 0.022 0.000 0.861 439 R HN 0.572 nan 8.270 nan 0.000 0.442 440 G N 0.795 109.573 108.800 -0.038 0.000 2.440 440 G HA2 -0.305 3.659 3.960 0.007 0.000 0.218 440 G HA3 -0.305 3.659 3.960 0.007 0.000 0.218 440 G C 1.385 176.211 174.900 -0.123 0.000 1.154 440 G CA 0.642 45.687 45.100 -0.091 0.000 0.767 440 G HN 0.203 nan 8.290 nan 0.000 0.552 441 M N -0.830 118.678 119.600 -0.153 0.000 2.077 441 M HA -0.013 4.471 4.480 0.007 0.000 0.261 441 M C 2.458 178.640 176.300 -0.195 0.000 1.070 441 M CA 1.402 56.574 55.300 -0.214 0.000 1.125 441 M CB -0.135 32.320 32.600 -0.241 0.000 1.339 441 M HN 0.372 nan 8.290 nan 0.000 0.409 442 Y N -1.382 118.908 120.300 -0.017 0.000 2.224 442 Y HA -0.290 4.264 4.550 0.006 0.000 0.289 442 Y C 2.461 178.396 175.900 0.057 0.000 1.146 442 Y CA 1.827 59.912 58.100 -0.026 0.000 1.182 442 Y CB -0.717 37.665 38.460 -0.129 0.000 0.983 442 Y HN 0.462 nan 8.280 nan 0.000 0.524 443 H N -1.083 118.029 119.070 0.070 0.000 2.387 443 H HA -0.199 4.361 4.556 0.007 0.000 0.299 443 H C 2.320 177.587 175.328 -0.103 0.000 1.090 443 H CA 2.102 58.145 56.048 -0.010 0.000 1.332 443 H CB -0.284 29.451 29.762 -0.046 0.000 1.386 443 H HN 0.356 nan 8.280 nan 0.000 0.516 444 H N -1.356 117.510 119.070 -0.341 0.000 2.436 444 H HA -0.137 4.423 4.556 0.006 0.000 0.294 444 H C 1.931 176.916 175.328 -0.572 0.000 1.048 444 H CA 1.159 56.833 56.048 -0.624 0.000 1.353 444 H CB -0.391 28.805 29.762 -0.943 0.000 1.414 444 H HN 0.588 nan 8.280 nan 0.000 0.536 445 W N 1.587 122.546 121.300 -0.568 0.000 2.333 445 W HA -0.275 4.389 4.660 0.007 0.000 0.316 445 W C 2.624 178.970 176.519 -0.289 0.000 1.215 445 W CA 2.078 59.288 57.345 -0.224 0.000 1.278 445 W CB -0.426 29.059 29.460 0.042 0.000 1.154 445 W HN 0.078 nan 8.180 nan 0.000 0.486 446 M N 1.153 120.685 119.600 -0.113 0.000 2.106 446 M HA -0.243 4.241 4.480 0.007 0.000 0.259 446 M C 1.980 177.981 176.300 -0.498 0.000 1.068 446 M CA 2.058 57.164 55.300 -0.323 0.000 1.100 446 M CB -0.876 31.662 32.600 -0.102 0.000 1.351 446 M HN 0.156 nan 8.290 nan 0.000 0.404 447 R N -0.424 119.741 120.500 -0.559 0.000 2.073 447 R HA -0.114 4.230 4.340 0.007 0.000 0.234 447 R C 2.277 178.250 176.300 -0.546 0.000 1.134 447 R CA 1.866 57.649 56.100 -0.528 0.000 0.952 447 R CB -0.406 29.572 30.300 -0.537 0.000 0.850 447 R HN 0.481 nan 8.270 nan 0.000 0.433 448 M N -0.203 118.978 119.600 -0.698 0.000 2.213 448 M HA -0.131 4.353 4.480 0.007 0.000 0.263 448 M C 2.090 178.064 176.300 -0.543 0.000 1.062 448 M CA 1.309 56.242 55.300 -0.612 0.000 1.105 448 M CB -0.093 32.175 32.600 -0.555 0.000 1.385 448 M HN 0.131 nan 8.290 nan 0.000 0.417 449 M N -0.584 118.619 119.600 -0.662 0.000 2.419 449 M HA -0.036 4.448 4.480 0.007 0.000 0.264 449 M C 2.049 178.085 176.300 -0.439 0.000 1.082 449 M CA 1.327 56.239 55.300 -0.647 0.000 1.119 449 M CB -0.690 31.284 32.600 -1.044 0.000 1.398 449 M HN 0.311 nan 8.290 nan 0.000 0.453 450 S N -1.513 113.954 115.700 -0.389 0.000 2.540 450 S HA 0.190 4.664 4.470 0.007 0.000 0.222 450 S C 0.342 174.813 174.600 -0.214 0.000 1.008 450 S CA -0.453 57.591 58.200 -0.260 0.000 0.939 450 S CB 0.242 63.309 63.200 -0.221 0.000 0.865 450 S HN 0.409 nan 8.310 nan 0.000 0.499 451 E N 2.846 122.890 120.200 -0.260 0.000 2.256 451 E HA 0.263 4.617 4.350 0.007 0.000 0.243 451 E C -2.083 174.366 176.600 -0.252 0.000 0.925 451 E CA -2.236 54.032 56.400 -0.220 0.000 0.748 451 E CB 1.535 31.107 29.700 -0.212 0.000 1.206 451 E HN 0.220 nan 8.360 nan 0.000 0.428 452 P HA -0.143 nan 4.420 nan 0.000 0.220 452 P C 0.472 177.662 177.300 -0.183 0.000 1.148 452 P CA 0.893 63.889 63.100 -0.175 0.000 0.803 452 P CB 0.353 31.990 31.700 -0.105 0.000 0.782 453 S N -1.564 114.046 115.700 -0.150 0.000 2.478 453 S HA 0.246 4.720 4.470 0.007 0.000 0.312 453 S C 0.469 175.042 174.600 -0.044 0.000 1.094 453 S CA -0.822 57.334 58.200 -0.072 0.000 1.081 453 S CB 0.378 63.572 63.200 -0.009 0.000 1.007 453 S HN 0.004 nan 8.310 nan 0.000 0.475 454 W N 3.385 124.707 121.300 0.036 0.000 2.387 454 W HA -0.097 4.567 4.660 0.007 0.000 0.272 454 W C 2.495 179.038 176.519 0.040 0.000 1.224 454 W CA 0.883 58.262 57.345 0.057 0.000 1.210 454 W CB -0.231 29.266 29.460 0.063 0.000 1.125 454 W HN 0.960 nan 8.180 nan 0.000 0.572 455 A N 0.192 123.146 122.820 0.223 0.000 1.927 455 A HA -0.338 3.986 4.320 0.007 0.000 0.220 455 A C 1.984 179.637 177.584 0.116 0.000 1.185 455 A CA 2.998 55.117 52.037 0.137 0.000 0.639 455 A CB -1.433 17.618 19.000 0.086 0.000 0.820 455 A HN 0.361 nan 8.150 nan 0.000 0.451 456 T N -3.330 111.280 114.554 0.092 0.000 3.009 456 T HA 0.160 4.514 4.350 0.007 0.000 0.258 456 T C 1.836 176.609 174.700 0.122 0.000 1.063 456 T CA 0.942 63.087 62.100 0.075 0.000 1.139 456 T CB -0.243 68.640 68.868 0.025 0.000 0.890 456 T HN 0.245 nan 8.240 nan 0.000 0.471 457 L N 1.030 122.342 121.223 0.149 0.000 2.179 457 L HA 0.175 4.519 4.340 0.007 0.000 0.208 457 L C 1.346 178.555 176.870 0.566 0.000 1.096 457 L CA 0.520 55.502 54.840 0.236 0.000 0.779 457 L CB -0.276 41.710 42.059 -0.122 0.000 0.922 457 L HN 0.463 nan 8.230 nan 0.000 0.443 458 K N 0.925 121.608 120.400 0.471 0.000 2.397 458 K HA 0.132 4.456 4.320 0.007 0.000 0.265 458 K C -2.281 174.125 176.600 -0.324 0.000 0.982 458 K CA -1.304 55.060 56.287 0.129 0.000 0.931 458 K CB -0.651 31.890 32.500 0.068 0.000 0.943 458 K HN -0.097 nan 8.250 nan 0.000 0.501 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.586 63.100 -0.857 0.000 0.800 459 P CB 0.000 31.230 31.700 -0.784 0.000 0.726