REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xrx_1_A DATA FIRST_RESID 18 DATA SEQUENCE NWTPEAIRGL VDQEKGLLDP RIYADQSLYE LELERVFGRS WLLLGHESHV DATA SEQUENCE PETGDFLATY MGEDPVVMVR QKDKSIKVFL NQCRHRGMRI CRSDAGNAKA DATA SEQUENCE FTCSYHGWAY DIAGKLVNVP FEKEAXXXXX XXXXXFDKAE WGPLQARVAT DATA SEQUENCE YKGLVFANWD VQAPDLETYL GDARPYMDVM LDRTPAGTVA IGGMQKWVIP DATA SEQUENCE CNWKFAAEQF CSDMYHAGTT THLSGILAGI PPEMDLSQAQ IPTKGNQFRA DATA SEQUENCE AWGGHGSGWY VDEPGSLLAV MGPKVTQYWT EGPAAELAEQ RLGHTGMPVR DATA SEQUENCE RMVGQHMTIF PTCSFLPTFN NIRIWHPRGP NEIEVWAFTL VDADAPAEIK DATA SEQUENCE EEYRRHNIRN FSAGGVFEQD DGENWVEIQK GLRGYKAKSQ PLNAQMGLGR DATA SEQUENCE SQTGHPDFPG NVGYVYAEEA ARGMYHHWMR MMSEPSWATL KP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.420 175.510 -0.151 0.000 1.280 18 N CA 0.000 52.991 53.050 -0.098 0.000 0.885 18 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 19 W N 2.585 123.880 121.300 -0.007 0.000 2.585 19 W HA 0.149 4.821 4.660 0.020 0.000 0.337 19 W C 1.001 177.500 176.519 -0.035 0.000 1.226 19 W CA -0.132 57.204 57.345 -0.016 0.000 1.463 19 W CB 0.245 29.696 29.460 -0.015 0.000 1.458 19 W HN 0.253 nan 8.180 nan 0.000 0.458 20 T N 1.350 115.984 114.554 0.133 0.000 2.898 20 T HA 0.105 4.468 4.350 0.022 0.000 0.301 20 T C -1.605 173.147 174.700 0.086 0.000 1.049 20 T CA -1.383 60.761 62.100 0.073 0.000 1.095 20 T CB 1.361 70.244 68.868 0.024 0.000 0.976 20 T HN 0.105 nan 8.240 nan 0.000 0.539 21 P HA -0.137 nan 4.420 nan 0.000 0.216 21 P C 1.435 178.738 177.300 0.004 0.000 1.150 21 P CA 1.104 64.197 63.100 -0.011 0.000 0.843 21 P CB 0.104 31.783 31.700 -0.034 0.000 0.787 22 E N -0.589 119.623 120.200 0.019 0.000 2.072 22 E HA -0.169 4.194 4.350 0.022 0.000 0.191 22 E C 1.909 178.544 176.600 0.058 0.000 0.985 22 E CA 1.128 57.543 56.400 0.025 0.000 0.801 22 E CB -0.404 29.306 29.700 0.017 0.000 0.750 22 E HN 0.090 nan 8.360 nan 0.000 0.452 23 A N 0.789 123.672 122.820 0.104 0.000 1.929 23 A HA -0.089 4.244 4.320 0.022 0.000 0.216 23 A C 2.085 179.833 177.584 0.273 0.000 1.176 23 A CA 0.818 52.974 52.037 0.198 0.000 0.628 23 A CB -0.414 18.716 19.000 0.217 0.000 0.816 23 A HN 0.282 nan 8.150 nan 0.000 0.444 24 I N -0.962 119.725 120.570 0.196 0.000 2.315 24 I HA -0.212 3.971 4.170 0.022 0.000 0.248 24 I C 2.670 178.774 176.117 -0.022 0.000 1.117 24 I CA 0.979 62.297 61.300 0.030 0.000 1.404 24 I CB -0.267 37.674 38.000 -0.099 0.000 1.071 24 I HN 0.265 nan 8.210 nan 0.000 0.419 25 R N 0.521 121.014 120.500 -0.011 0.000 2.148 25 R HA -0.069 4.284 4.340 0.022 0.000 0.227 25 R C 2.112 178.421 176.300 0.016 0.000 1.103 25 R CA 1.266 57.352 56.100 -0.023 0.000 0.983 25 R CB -0.424 29.862 30.300 -0.024 0.000 0.874 25 R HN 0.400 nan 8.270 nan 0.000 0.451 26 G N 0.033 108.860 108.800 0.044 0.000 2.985 26 G HA2 -0.031 3.942 3.960 0.022 0.000 0.209 26 G HA3 -0.031 3.942 3.960 0.022 0.000 0.209 26 G C 1.216 176.145 174.900 0.048 0.000 1.165 26 G CA -0.175 44.954 45.100 0.048 0.000 0.776 26 G HN 0.126 nan 8.290 nan 0.000 0.541 27 L N -0.147 121.106 121.223 0.051 0.000 2.240 27 L HA 0.151 4.505 4.340 0.022 0.000 0.211 27 L C 0.307 177.162 176.870 -0.025 0.000 1.106 27 L CA 0.361 55.214 54.840 0.022 0.000 0.793 27 L CB 0.160 42.243 42.059 0.040 0.000 0.927 27 L HN -0.040 nan 8.230 nan 0.000 0.446 28 V N -0.528 119.395 119.914 0.015 0.000 2.588 28 V HA 0.311 4.444 4.120 0.022 0.000 0.304 28 V C -1.059 175.052 176.094 0.027 0.000 1.042 28 V CA -0.705 61.597 62.300 0.003 0.000 0.877 28 V CB 2.232 34.105 31.823 0.083 0.000 0.996 28 V HN -0.048 nan 8.190 nan 0.000 0.425 29 D N 3.395 123.797 120.400 0.003 0.000 2.408 29 D HA 0.217 4.870 4.640 0.022 0.000 0.261 29 D C 0.918 177.219 176.300 0.003 0.000 1.190 29 D CA -0.352 53.655 54.000 0.012 0.000 0.910 29 D CB 1.791 42.588 40.800 -0.005 0.000 1.097 29 D HN 0.736 nan 8.370 nan 0.000 0.522 30 Q N 1.546 121.357 119.800 0.019 0.000 2.369 30 Q HA -0.068 4.285 4.340 0.022 0.000 0.206 30 Q C 0.589 176.561 176.000 -0.047 0.000 0.963 30 Q CA 0.865 56.653 55.803 -0.025 0.000 0.894 30 Q CB 0.349 29.036 28.738 -0.086 0.000 0.965 30 Q HN 0.214 nan 8.270 nan 0.000 0.475 31 E N 2.060 122.240 120.200 -0.034 0.000 2.028 31 E HA -0.081 4.282 4.350 0.022 0.000 0.190 31 E C 1.636 178.221 176.600 -0.024 0.000 0.984 31 E CA 1.190 57.571 56.400 -0.032 0.000 0.800 31 E CB -0.008 29.680 29.700 -0.021 0.000 0.758 31 E HN 0.482 nan 8.360 nan 0.000 0.448 32 K N -0.474 119.915 120.400 -0.019 0.000 2.365 32 K HA 0.106 4.439 4.320 0.022 0.000 0.197 32 K C 0.732 177.318 176.600 -0.023 0.000 1.042 32 K CA 0.564 56.840 56.287 -0.018 0.000 0.987 32 K CB 0.447 32.938 32.500 -0.015 0.000 0.779 32 K HN 0.242 nan 8.250 nan 0.000 0.484 33 G N 1.861 110.645 108.800 -0.027 0.000 2.248 33 G HA2 -0.223 3.750 3.960 0.022 0.000 0.252 33 G HA3 -0.223 3.750 3.960 0.022 0.000 0.252 33 G C -0.411 174.463 174.900 -0.043 0.000 1.085 33 G CA -0.305 44.775 45.100 -0.032 0.000 0.845 33 G HN 0.103 nan 8.290 nan 0.000 0.494 34 L N -0.551 120.642 121.223 -0.050 0.000 2.346 34 L HA 0.805 5.158 4.340 0.022 0.000 0.274 34 L C 0.312 177.115 176.870 -0.112 0.000 1.007 34 L CA -1.114 53.686 54.840 -0.067 0.000 0.818 34 L CB 2.013 44.045 42.059 -0.045 0.000 1.284 34 L HN 0.089 nan 8.230 nan 0.000 0.424 35 L N 2.024 123.155 121.223 -0.153 0.000 2.381 35 L HA 0.412 4.765 4.340 0.022 0.000 0.274 35 L C -0.710 176.039 176.870 -0.202 0.000 0.988 35 L CA -0.634 54.049 54.840 -0.260 0.000 0.824 35 L CB 2.259 44.058 42.059 -0.433 0.000 1.263 35 L HN 0.501 nan 8.230 nan 0.000 0.410 36 D N 5.291 125.564 120.400 -0.211 0.000 2.339 36 D HA 0.125 4.778 4.640 0.022 0.000 0.256 36 D C -1.543 174.634 176.300 -0.205 0.000 1.214 36 D CA -1.628 52.284 54.000 -0.146 0.000 0.877 36 D CB 1.819 42.567 40.800 -0.087 0.000 1.111 36 D HN 0.259 nan 8.370 nan 0.000 0.478 37 P HA -0.089 nan 4.420 nan 0.000 0.225 37 P C 1.072 178.373 177.300 0.002 0.000 1.148 37 P CA 0.550 63.671 63.100 0.035 0.000 0.779 37 P CB 0.367 32.116 31.700 0.082 0.000 0.780 38 R N 0.255 120.728 120.500 -0.045 0.000 2.193 38 R HA -0.052 4.301 4.340 0.022 0.000 0.229 38 R C 2.476 178.703 176.300 -0.122 0.000 1.110 38 R CA 1.028 57.125 56.100 -0.005 0.000 0.988 38 R CB -0.883 29.472 30.300 0.093 0.000 0.871 38 R HN 0.351 nan 8.270 nan 0.000 0.458 39 I N -2.543 117.813 120.570 -0.357 0.000 2.454 39 I HA -0.240 3.943 4.170 0.022 0.000 0.254 39 I C 1.096 176.861 176.117 -0.587 0.000 1.156 39 I CA 1.499 62.457 61.300 -0.569 0.000 1.433 39 I CB -0.347 37.054 38.000 -0.999 0.000 1.082 39 I HN 0.041 nan 8.210 nan 0.000 0.432 40 Y N 1.162 121.264 120.300 -0.331 0.000 2.490 40 Y HA 0.319 4.881 4.550 0.021 0.000 0.285 40 Y C 2.577 178.419 175.900 -0.098 0.000 1.117 40 Y CA 0.482 58.390 58.100 -0.320 0.000 1.262 40 Y CB -0.000 38.247 38.460 -0.355 0.000 1.043 40 Y HN 0.240 nan 8.280 nan 0.000 0.553 41 A N -1.204 121.671 122.820 0.092 0.000 2.070 41 A HA 0.016 4.349 4.320 0.022 0.000 0.202 41 A C 0.537 178.186 177.584 0.109 0.000 1.277 41 A CA -0.182 51.921 52.037 0.110 0.000 0.872 41 A CB 0.026 19.098 19.000 0.121 0.000 0.933 41 A HN 0.167 nan 8.150 nan 0.000 0.475 42 D N 0.207 120.676 120.400 0.115 0.000 2.417 42 D HA 0.084 4.737 4.640 0.022 0.000 0.250 42 D C 0.848 177.269 176.300 0.201 0.000 1.166 42 D CA 0.122 54.227 54.000 0.175 0.000 0.881 42 D CB 1.302 42.233 40.800 0.218 0.000 1.164 42 D HN 0.266 nan 8.370 nan 0.000 0.467 43 Q N 2.619 122.541 119.800 0.203 0.000 2.020 43 Q HA -0.186 4.167 4.340 0.022 0.000 0.202 43 Q C 2.054 178.216 176.000 0.271 0.000 0.982 43 Q CA 2.382 58.314 55.803 0.214 0.000 0.838 43 Q CB -0.313 28.520 28.738 0.159 0.000 0.899 43 Q HN 0.555 nan 8.270 nan 0.000 0.423 44 S N -0.430 115.435 115.700 0.276 0.000 2.399 44 S HA -0.120 4.363 4.470 0.022 0.000 0.231 44 S C 2.016 176.761 174.600 0.241 0.000 1.022 44 S CA 1.076 59.449 58.200 0.289 0.000 0.983 44 S CB -0.602 62.813 63.200 0.359 0.000 0.803 44 S HN 0.437 nan 8.310 nan 0.000 0.480 45 L N -0.271 121.049 121.223 0.162 0.000 2.046 45 L HA -0.086 4.267 4.340 0.022 0.000 0.208 45 L C 2.652 179.603 176.870 0.135 0.000 1.077 45 L CA 2.008 56.812 54.840 -0.059 0.000 0.747 45 L CB -0.651 41.278 42.059 -0.217 0.000 0.896 45 L HN 0.386 nan 8.230 nan 0.000 0.432 46 Y N 1.115 121.496 120.300 0.134 0.000 2.165 46 Y HA -0.301 4.267 4.550 0.028 0.000 0.286 46 Y C 2.412 178.414 175.900 0.170 0.000 1.155 46 Y CA 1.890 60.112 58.100 0.204 0.000 1.164 46 Y CB -0.166 38.403 38.460 0.181 0.000 0.978 46 Y HN 0.211 nan 8.280 nan 0.000 0.513 47 E N -0.430 119.818 120.200 0.079 0.000 2.153 47 E HA -0.183 4.180 4.350 0.022 0.000 0.194 47 E C 2.043 178.610 176.600 -0.055 0.000 0.988 47 E CA 0.854 57.242 56.400 -0.020 0.000 0.811 47 E CB -0.160 29.599 29.700 0.098 0.000 0.746 47 E HN 0.348 nan 8.360 nan 0.000 0.466 48 L N 1.310 122.523 121.223 -0.017 0.000 2.131 48 L HA -0.166 4.187 4.340 0.022 0.000 0.210 48 L C 2.015 178.837 176.870 -0.079 0.000 1.092 48 L CA 1.687 56.495 54.840 -0.053 0.000 0.759 48 L CB -0.846 41.166 42.059 -0.079 0.000 0.903 48 L HN 0.191 nan 8.230 nan 0.000 0.435 49 E N -0.451 119.726 120.200 -0.037 0.000 2.077 49 E HA -0.207 4.156 4.350 0.022 0.000 0.193 49 E C 2.324 178.975 176.600 0.086 0.000 0.989 49 E CA 0.770 57.204 56.400 0.057 0.000 0.800 49 E CB -0.086 29.805 29.700 0.318 0.000 0.746 49 E HN 0.429 nan 8.360 nan 0.000 0.452 50 L N 0.813 122.008 121.223 -0.046 0.000 2.131 50 L HA -0.199 4.154 4.340 0.022 0.000 0.210 50 L C 2.614 179.501 176.870 0.029 0.000 1.092 50 L CA 1.176 56.010 54.840 -0.009 0.000 0.759 50 L CB -0.268 41.678 42.059 -0.188 0.000 0.903 50 L HN 0.191 nan 8.230 nan 0.000 0.435 51 E N -0.166 120.019 120.200 -0.026 0.000 2.045 51 E HA -0.109 4.254 4.350 0.022 0.000 0.190 51 E C 2.338 178.914 176.600 -0.041 0.000 0.968 51 E CA 0.222 56.603 56.400 -0.033 0.000 0.813 51 E CB 0.231 29.899 29.700 -0.052 0.000 0.780 51 E HN 0.236 nan 8.360 nan 0.000 0.455 52 R N 0.261 120.706 120.500 -0.091 0.000 2.119 52 R HA 0.004 4.357 4.340 0.022 0.000 0.222 52 R C 2.147 178.351 176.300 -0.159 0.000 1.088 52 R CA 0.659 56.664 56.100 -0.158 0.000 0.984 52 R CB -0.058 30.101 30.300 -0.236 0.000 0.884 52 R HN 0.202 nan 8.270 nan 0.000 0.447 53 V N -0.805 119.025 119.914 -0.141 0.000 2.602 53 V HA 0.012 4.145 4.120 0.022 0.000 0.235 53 V C 1.781 177.736 176.094 -0.232 0.000 1.087 53 V CA 0.842 63.012 62.300 -0.216 0.000 1.117 53 V CB -0.474 31.131 31.823 -0.363 0.000 0.820 53 V HN -0.005 nan 8.190 nan 0.000 0.490 54 F N 1.707 121.616 119.950 -0.067 0.000 2.407 54 F HA 0.124 4.667 4.527 0.025 0.000 0.299 54 F C 2.278 178.124 175.800 0.077 0.000 1.097 54 F CA 1.222 59.188 58.000 -0.057 0.000 1.422 54 F CB -0.635 38.282 39.000 -0.138 0.000 1.067 54 F HN 0.258 nan 8.300 nan 0.000 0.539 55 G N 0.291 109.235 108.800 0.239 0.000 2.848 55 G HA2 -0.059 3.914 3.960 0.022 0.000 0.208 55 G HA3 -0.059 3.914 3.960 0.022 0.000 0.208 55 G C 1.299 176.365 174.900 0.277 0.000 1.152 55 G CA 0.269 45.541 45.100 0.286 0.000 0.789 55 G HN 0.474 nan 8.290 nan 0.000 0.531 56 R N -1.359 119.261 120.500 0.200 0.000 2.496 56 R HA 0.288 4.641 4.340 0.022 0.000 0.369 56 R C -0.169 176.275 176.300 0.240 0.000 0.896 56 R CA -0.260 55.984 56.100 0.241 0.000 1.147 56 R CB 0.071 30.601 30.300 0.384 0.000 1.697 56 R HN 0.061 nan 8.270 nan 0.000 0.518 57 S N 0.799 116.585 115.700 0.143 0.000 2.646 57 S HA 0.326 4.809 4.470 0.022 0.000 0.276 57 S C -0.917 173.586 174.600 -0.161 0.000 1.222 57 S CA -0.622 57.667 58.200 0.148 0.000 1.014 57 S CB 0.641 63.979 63.200 0.229 0.000 0.991 57 S HN 0.206 nan 8.310 nan 0.000 0.533 58 W N 2.034 123.155 121.300 -0.299 0.000 2.311 58 W HA 0.490 5.163 4.660 0.022 0.000 0.310 58 W C -0.572 176.042 176.519 0.158 0.000 1.274 58 W CA -0.347 56.881 57.345 -0.196 0.000 1.215 58 W CB 0.117 29.259 29.460 -0.530 0.000 1.227 58 W HN 0.280 nan 8.180 nan 0.000 0.523 59 L N 5.050 126.498 121.223 0.375 0.000 2.365 59 L HA 0.435 4.788 4.340 0.022 0.000 0.273 59 L C -0.363 176.514 176.870 0.011 0.000 1.000 59 L CA -1.445 53.524 54.840 0.215 0.000 0.819 59 L CB 1.232 43.343 42.059 0.086 0.000 1.284 59 L HN 0.196 nan 8.230 nan 0.000 0.418 60 L N 3.248 124.336 121.223 -0.226 0.000 2.410 60 L HA 0.200 4.553 4.340 0.022 0.000 0.273 60 L C 0.330 177.066 176.870 -0.222 0.000 1.152 60 L CA 0.629 55.144 54.840 -0.541 0.000 0.855 60 L CB 0.561 42.334 42.059 -0.476 0.000 1.129 60 L HN 0.605 nan 8.230 nan 0.000 0.463 61 L N 4.522 125.624 121.223 -0.201 0.000 2.575 61 L HA 0.529 4.882 4.340 0.022 0.000 0.228 61 L C 1.025 177.844 176.870 -0.085 0.000 1.075 61 L CA 0.411 55.189 54.840 -0.102 0.000 0.867 61 L CB -0.090 41.905 42.059 -0.107 0.000 1.097 61 L HN 0.897 nan 8.230 nan 0.000 0.485 62 G N -1.457 107.302 108.800 -0.067 0.000 2.403 62 G HA2 0.015 3.988 3.960 0.022 0.000 0.223 62 G HA3 0.015 3.988 3.960 0.022 0.000 0.223 62 G C -1.709 173.261 174.900 0.117 0.000 1.287 62 G CA -0.650 44.414 45.100 -0.060 0.000 0.982 62 G HN 0.003 nan 8.290 nan 0.000 0.471 63 H N 0.632 119.760 119.070 0.098 0.000 2.670 63 H HA 0.472 5.040 4.556 0.021 0.000 0.361 63 H C 0.923 176.220 175.328 -0.052 0.000 1.169 63 H CA -0.149 55.869 56.048 -0.050 0.000 1.198 63 H CB 2.235 31.847 29.762 -0.250 0.000 1.700 63 H HN 0.617 nan 8.280 nan 0.000 0.542 64 E N 0.914 120.955 120.200 -0.266 0.000 2.265 64 E HA -0.122 4.241 4.350 0.022 0.000 0.196 64 E C 1.412 178.041 176.600 0.050 0.000 0.996 64 E CA 1.275 57.620 56.400 -0.092 0.000 0.832 64 E CB 0.288 29.892 29.700 -0.160 0.000 0.756 64 E HN 0.511 nan 8.360 nan 0.000 0.491 65 S N -0.930 114.896 115.700 0.211 0.000 2.593 65 S HA -0.007 4.476 4.470 0.022 0.000 0.217 65 S C 1.279 175.842 174.600 -0.061 0.000 0.966 65 S CA 0.094 58.334 58.200 0.067 0.000 0.914 65 S CB -0.233 62.983 63.200 0.026 0.000 0.776 65 S HN 0.348 nan 8.310 nan 0.000 0.523 66 H N 1.215 120.297 119.070 0.021 0.000 2.462 66 H HA 0.167 4.736 4.556 0.023 0.000 0.292 66 H C 0.708 176.007 175.328 -0.047 0.000 1.049 66 H CA 1.069 57.083 56.048 -0.057 0.000 1.334 66 H CB 0.351 30.042 29.762 -0.118 0.000 1.404 66 H HN 0.469 nan 8.280 nan 0.000 0.544 67 V N -2.058 117.907 119.914 0.086 0.000 2.405 67 V HA 0.264 4.397 4.120 0.022 0.000 0.253 67 V C -2.573 173.543 176.094 0.036 0.000 0.963 67 V CA -1.606 60.724 62.300 0.050 0.000 1.003 67 V CB 1.343 33.204 31.823 0.064 0.000 1.251 67 V HN -0.007 nan 8.190 nan 0.000 0.520 68 P HA 0.023 nan 4.420 nan 0.000 0.213 68 P C 0.508 177.821 177.300 0.021 0.000 1.170 68 P CA 1.407 64.518 63.100 0.019 0.000 0.889 68 P CB 0.351 32.056 31.700 0.009 0.000 0.782 69 E N -0.912 119.300 120.200 0.020 0.000 2.254 69 E HA 0.234 4.597 4.350 0.022 0.000 0.258 69 E C -0.016 176.608 176.600 0.040 0.000 1.033 69 E CA -0.434 55.980 56.400 0.024 0.000 0.893 69 E CB -0.450 29.259 29.700 0.016 0.000 1.204 69 E HN -0.113 nan 8.360 nan 0.000 0.425 70 T N 0.662 115.241 114.554 0.043 0.000 2.902 70 T HA 0.318 4.681 4.350 0.022 0.000 0.301 70 T C 1.126 175.869 174.700 0.072 0.000 1.012 70 T CA 1.072 63.208 62.100 0.059 0.000 1.151 70 T CB 0.122 69.019 68.868 0.048 0.000 0.946 70 T HN 0.700 nan 8.240 nan 0.000 0.542 71 G N 3.218 112.085 108.800 0.112 0.000 2.199 71 G HA2 -0.217 3.757 3.960 0.022 0.000 0.254 71 G HA3 -0.217 3.757 3.960 0.022 0.000 0.254 71 G C -0.119 174.909 174.900 0.213 0.000 0.982 71 G CA -0.236 44.951 45.100 0.145 0.000 0.632 71 G HN 0.694 nan 8.290 nan 0.000 0.529 72 D N 0.809 121.292 120.400 0.137 0.000 2.424 72 D HA 0.541 5.194 4.640 0.022 0.000 0.244 72 D C 0.519 176.930 176.300 0.185 0.000 1.134 72 D CA 0.587 54.628 54.000 0.068 0.000 0.881 72 D CB 0.361 41.167 40.800 0.010 0.000 1.191 72 D HN 0.511 nan 8.370 nan 0.000 0.445 73 F N 0.347 120.365 119.950 0.113 0.000 2.613 73 F HA 0.705 5.244 4.527 0.020 0.000 0.314 73 F C -1.663 174.165 175.800 0.046 0.000 1.075 73 F CA -1.490 56.576 58.000 0.111 0.000 0.945 73 F CB 1.072 40.221 39.000 0.248 0.000 1.310 73 F HN 0.106 nan 8.300 nan 0.000 0.467 74 L N 2.486 123.855 121.223 0.242 0.000 2.406 74 L HA 0.830 5.183 4.340 0.022 0.000 0.272 74 L C -0.820 176.129 176.870 0.132 0.000 0.980 74 L CA -0.709 54.206 54.840 0.125 0.000 0.831 74 L CB 1.708 43.758 42.059 -0.014 0.000 1.253 74 L HN 1.030 nan 8.230 nan 0.000 0.406 75 A N 3.485 126.409 122.820 0.173 0.000 2.350 75 A HA 0.639 4.972 4.320 0.022 0.000 0.293 75 A C 0.077 177.719 177.584 0.098 0.000 1.231 75 A CA 0.302 52.369 52.037 0.050 0.000 0.883 75 A CB 0.255 19.301 19.000 0.077 0.000 1.133 75 A HN 0.761 nan 8.150 nan 0.000 0.533 76 T N 1.347 115.835 114.554 -0.110 0.000 2.618 76 T HA 0.705 5.068 4.350 0.022 0.000 0.286 76 T C -1.476 172.837 174.700 -0.645 0.000 1.027 76 T CA -0.356 61.636 62.100 -0.180 0.000 1.063 76 T CB 0.628 69.484 68.868 -0.021 0.000 1.440 76 T HN 0.460 nan 8.240 nan 0.000 0.505 77 Y N 0.074 120.008 120.300 -0.611 0.000 2.545 77 Y HA 0.700 5.265 4.550 0.025 0.000 0.348 77 Y C -0.108 175.587 175.900 -0.341 0.000 1.002 77 Y CA -0.948 56.785 58.100 -0.613 0.000 1.039 77 Y CB 2.322 40.077 38.460 -1.176 0.000 1.271 77 Y HN 0.416 nan 8.280 nan 0.000 0.467 78 M N 2.610 122.196 119.600 -0.023 0.000 2.022 78 M HA 0.423 4.916 4.480 0.022 0.000 0.298 78 M C 0.482 176.821 176.300 0.065 0.000 0.909 78 M CA -0.078 55.241 55.300 0.032 0.000 0.914 78 M CB 1.283 33.884 32.600 0.002 0.000 1.486 78 M HN 0.998 nan 8.290 nan 0.000 0.415 79 G N 2.408 111.146 108.800 -0.103 0.000 2.595 79 G HA2 -0.256 3.717 3.960 0.022 0.000 0.297 79 G HA3 -0.256 3.717 3.960 0.022 0.000 0.297 79 G C 0.386 175.103 174.900 -0.306 0.000 1.181 79 G CA 0.379 45.223 45.100 -0.426 0.000 0.963 79 G HN 0.692 nan 8.290 nan 0.000 0.541 80 E N 1.431 121.530 120.200 -0.169 0.000 2.548 80 E HA 0.165 4.528 4.350 0.022 0.000 0.206 80 E C -0.651 176.001 176.600 0.088 0.000 1.005 80 E CA -0.186 56.158 56.400 -0.092 0.000 0.951 80 E CB 0.529 30.189 29.700 -0.067 0.000 1.035 80 E HN 0.458 nan 8.360 nan 0.000 0.470 81 D N 3.333 123.811 120.400 0.129 0.000 2.280 81 D HA 0.148 4.801 4.640 0.022 0.000 0.243 81 D C -2.324 174.039 176.300 0.105 0.000 1.129 81 D CA -1.563 52.520 54.000 0.138 0.000 0.848 81 D CB 1.616 42.520 40.800 0.174 0.000 1.107 81 D HN -0.023 nan 8.370 nan 0.000 0.471 82 P HA 0.033 nan 4.420 nan 0.000 0.276 82 P C -0.277 176.858 177.300 -0.274 0.000 1.235 82 P CA -0.320 62.506 63.100 -0.457 0.000 0.772 82 P CB 1.146 32.646 31.700 -0.334 0.000 0.871 83 V N 1.426 121.113 119.914 -0.377 0.000 3.074 83 V HA 0.687 4.820 4.120 0.022 0.000 0.314 83 V C -0.631 175.224 176.094 -0.398 0.000 1.117 83 V CA -1.127 61.000 62.300 -0.289 0.000 1.014 83 V CB 2.236 33.920 31.823 -0.231 0.000 1.057 83 V HN 0.204 nan 8.190 nan 0.000 0.438 84 V N 3.296 122.862 119.914 -0.580 0.000 2.407 84 V HA 0.482 4.615 4.120 0.022 0.000 0.291 84 V C -0.091 175.635 176.094 -0.613 0.000 1.018 84 V CA -0.302 61.594 62.300 -0.674 0.000 0.842 84 V CB 1.430 32.599 31.823 -1.090 0.000 0.996 84 V HN 1.015 nan 8.190 nan 0.000 0.426 85 M N 6.217 125.644 119.600 -0.288 0.000 2.084 85 M HA 0.678 5.171 4.480 0.022 0.000 0.351 85 M C -1.277 175.010 176.300 -0.023 0.000 1.240 85 M CA -0.221 54.983 55.300 -0.159 0.000 1.083 85 M CB 1.174 33.722 32.600 -0.087 0.000 1.593 85 M HN 0.566 nan 8.290 nan 0.000 0.463 86 V N 5.888 125.811 119.914 0.014 0.000 2.623 86 V HA 0.572 4.705 4.120 0.022 0.000 0.304 86 V C -1.038 175.149 176.094 0.155 0.000 1.054 86 V CA -0.820 61.583 62.300 0.173 0.000 0.882 86 V CB 2.029 34.045 31.823 0.323 0.000 1.002 86 V HN 0.969 nan 8.190 nan 0.000 0.424 87 R N 5.246 125.836 120.500 0.149 0.000 2.442 87 R HA 0.407 4.760 4.340 0.022 0.000 0.291 87 R C -0.018 176.355 176.300 0.123 0.000 1.069 87 R CA 0.168 56.334 56.100 0.110 0.000 1.022 87 R CB 0.605 30.955 30.300 0.083 0.000 0.976 87 R HN 0.772 nan 8.270 nan 0.000 0.443 88 Q N 3.151 123.013 119.800 0.103 0.000 2.199 88 Q HA 0.167 4.520 4.340 0.022 0.000 0.232 88 Q C 0.556 176.599 176.000 0.072 0.000 0.969 88 Q CA -0.426 55.437 55.803 0.100 0.000 0.925 88 Q CB 0.794 29.589 28.738 0.095 0.000 1.198 88 Q HN 0.596 nan 8.270 nan 0.000 0.494 89 K N 0.580 121.019 120.400 0.065 0.000 2.063 89 K HA -0.186 4.147 4.320 0.022 0.000 0.208 89 K C 0.741 177.363 176.600 0.038 0.000 1.048 89 K CA 1.801 58.116 56.287 0.047 0.000 0.928 89 K CB 0.003 32.528 32.500 0.042 0.000 0.713 89 K HN 0.598 nan 8.250 nan 0.000 0.442 90 D N 0.281 120.704 120.400 0.039 0.000 2.323 90 D HA -0.016 4.637 4.640 0.022 0.000 0.239 90 D C -0.210 176.107 176.300 0.028 0.000 1.129 90 D CA 0.159 54.176 54.000 0.030 0.000 0.865 90 D CB -0.009 40.808 40.800 0.029 0.000 0.913 90 D HN 0.077 nan 8.370 nan 0.000 0.517 91 K N -1.456 118.963 120.400 0.032 0.000 3.547 91 K HA -0.206 4.127 4.320 0.022 0.000 0.309 91 K C 0.216 176.833 176.600 0.028 0.000 1.324 91 K CA 1.100 57.403 56.287 0.027 0.000 0.988 91 K CB -2.031 30.479 32.500 0.016 0.000 1.261 91 K HN 0.476 nan 8.250 nan 0.000 0.444 92 S N 0.399 116.121 115.700 0.037 0.000 2.669 92 S HA 0.648 5.131 4.470 0.022 0.000 0.270 92 S C 0.244 174.875 174.600 0.052 0.000 1.225 92 S CA -0.902 57.321 58.200 0.039 0.000 0.991 92 S CB 1.298 64.523 63.200 0.042 0.000 0.987 92 S HN 0.233 nan 8.310 nan 0.000 0.552 93 I N 1.122 121.721 120.570 0.049 0.000 2.404 93 I HA 0.451 4.634 4.170 0.022 0.000 0.293 93 I C 0.153 176.307 176.117 0.062 0.000 0.992 93 I CA -0.511 60.821 61.300 0.053 0.000 1.149 93 I CB 1.712 39.732 38.000 0.033 0.000 1.315 93 I HN 0.595 nan 8.210 nan 0.000 0.446 94 K N 4.768 125.214 120.400 0.075 0.000 2.259 94 K HA 0.763 5.096 4.320 0.022 0.000 0.249 94 K C -1.428 175.169 176.600 -0.006 0.000 0.942 94 K CA -0.829 55.512 56.287 0.089 0.000 0.816 94 K CB 2.868 35.483 32.500 0.192 0.000 1.155 94 K HN 0.243 nan 8.250 nan 0.000 0.428 95 V N 4.301 124.199 119.914 -0.027 0.000 2.447 95 V HA 0.431 4.564 4.120 0.022 0.000 0.292 95 V C -1.066 174.981 176.094 -0.078 0.000 1.021 95 V CA -0.860 61.327 62.300 -0.189 0.000 0.850 95 V CB 0.492 32.185 31.823 -0.218 0.000 1.005 95 V HN 0.657 nan 8.190 nan 0.000 0.426 96 F N 3.284 123.204 119.950 -0.050 0.000 2.593 96 F HA 0.839 5.379 4.527 0.022 0.000 0.320 96 F C -0.771 175.052 175.800 0.039 0.000 1.060 96 F CA -1.863 56.150 58.000 0.020 0.000 0.940 96 F CB 1.249 40.235 39.000 -0.024 0.000 1.268 96 F HN 0.314 nan 8.300 nan 0.000 0.475 97 L N 2.901 124.365 121.223 0.401 0.000 2.513 97 L HA 0.174 4.527 4.340 0.022 0.000 0.272 97 L C 0.499 177.454 176.870 0.141 0.000 1.187 97 L CA 0.392 55.387 54.840 0.259 0.000 0.895 97 L CB -0.251 41.900 42.059 0.153 0.000 1.147 97 L HN 0.763 nan 8.230 nan 0.000 0.483 98 N N 5.222 123.917 118.700 -0.008 0.000 3.193 98 N HA 0.053 4.806 4.740 0.022 0.000 0.312 98 N C -0.996 174.491 175.510 -0.040 0.000 1.261 98 N CA 0.252 53.259 53.050 -0.070 0.000 1.208 98 N CB -0.296 38.079 38.487 -0.187 0.000 1.471 98 N HN 0.719 nan 8.380 nan 0.000 0.548 99 Q N 1.195 120.990 119.800 -0.009 0.000 2.281 99 Q HA 0.187 4.540 4.340 0.022 0.000 0.263 99 Q C -1.350 174.657 176.000 0.011 0.000 0.989 99 Q CA -0.672 55.132 55.803 0.001 0.000 0.852 99 Q CB 1.233 29.974 28.738 0.006 0.000 1.337 99 Q HN 0.344 nan 8.270 nan 0.000 0.418 100 C N 4.274 123.600 119.300 0.044 0.000 2.632 100 C HA 0.257 4.730 4.460 0.022 0.000 0.415 100 C C 1.565 176.634 174.990 0.132 0.000 1.332 100 C CA -0.036 59.053 59.018 0.119 0.000 1.874 100 C CB -0.230 27.603 27.740 0.155 0.000 2.596 100 C HN 0.958 nan 8.230 nan 0.000 0.590 101 R N 2.075 122.732 120.500 0.261 0.000 2.307 101 R HA -0.053 4.300 4.340 0.022 0.000 0.199 101 R C 1.897 178.326 176.300 0.215 0.000 1.000 101 R CA 0.634 56.930 56.100 0.328 0.000 1.023 101 R CB -0.301 30.349 30.300 0.584 0.000 0.908 101 R HN 0.865 nan 8.270 nan 0.000 0.473 102 H N 0.197 119.106 119.070 -0.269 0.000 2.260 102 H HA -0.025 4.545 4.556 0.023 0.000 0.304 102 H C 1.148 176.278 175.328 -0.329 0.000 1.059 102 H CA 1.244 56.892 56.048 -0.666 0.000 1.305 102 H CB 0.464 29.250 29.762 -1.626 0.000 1.388 102 H HN -0.084 nan 8.280 nan 0.000 0.496 103 R N -0.901 119.350 120.500 -0.415 0.000 2.566 103 R HA 0.174 4.527 4.340 0.022 0.000 0.388 103 R C 0.386 176.665 176.300 -0.035 0.000 0.989 103 R CA 0.654 56.586 56.100 -0.280 0.000 1.164 103 R CB 0.713 30.780 30.300 -0.389 0.000 1.459 103 R HN 0.658 nan 8.270 nan 0.000 0.553 104 G N 0.585 109.384 108.800 -0.003 0.000 2.175 104 G HA2 -0.313 3.660 3.960 0.022 0.000 0.244 104 G HA3 -0.313 3.660 3.960 0.022 0.000 0.244 104 G C 0.074 174.998 174.900 0.041 0.000 0.982 104 G CA 0.269 45.386 45.100 0.027 0.000 0.641 104 G HN 0.272 nan 8.290 nan 0.000 0.527 105 M N 1.449 121.096 119.600 0.078 0.000 2.249 105 M HA 0.433 4.926 4.480 0.022 0.000 0.340 105 M C 0.882 177.211 176.300 0.049 0.000 1.166 105 M CA -0.518 54.820 55.300 0.062 0.000 1.115 105 M CB 0.293 32.966 32.600 0.121 0.000 1.606 105 M HN 0.298 nan 8.290 nan 0.000 0.448 106 R N 4.342 124.854 120.500 0.021 0.000 2.421 106 R HA 0.102 4.455 4.340 0.022 0.000 0.305 106 R C 0.561 176.877 176.300 0.027 0.000 1.039 106 R CA 0.086 56.190 56.100 0.006 0.000 1.003 106 R CB -0.005 30.292 30.300 -0.005 0.000 0.959 106 R HN 0.936 nan 8.270 nan 0.000 0.427 107 I N 2.771 123.343 120.570 0.004 0.000 2.333 107 I HA -0.143 4.040 4.170 0.022 0.000 0.246 107 I C 1.025 177.161 176.117 0.032 0.000 1.106 107 I CA 0.571 61.894 61.300 0.038 0.000 1.411 107 I CB 0.095 38.056 38.000 -0.066 0.000 1.082 107 I HN 0.508 nan 8.210 nan 0.000 0.420 108 C N 2.068 121.310 119.300 -0.096 0.000 2.264 108 C HA 0.380 4.853 4.460 0.022 0.000 0.324 108 C C 1.404 176.368 174.990 -0.043 0.000 1.267 108 C CA -0.559 58.386 59.018 -0.123 0.000 1.618 108 C CB -0.126 27.353 27.740 -0.435 0.000 2.278 108 C HN 0.368 nan 8.230 nan 0.000 0.499 109 R N 2.897 123.417 120.500 0.035 0.000 2.432 109 R HA 0.180 4.533 4.340 0.022 0.000 0.260 109 R C 0.522 176.883 176.300 0.101 0.000 0.935 109 R CA 0.023 56.159 56.100 0.061 0.000 1.080 109 R CB 0.403 30.741 30.300 0.064 0.000 1.155 109 R HN 0.803 nan 8.270 nan 0.000 0.531 110 S N -1.207 114.590 115.700 0.161 0.000 2.638 110 S HA 0.295 4.778 4.470 0.022 0.000 0.302 110 S C 0.091 174.848 174.600 0.262 0.000 1.096 110 S CA -0.964 57.366 58.200 0.217 0.000 0.953 110 S CB 2.042 65.413 63.200 0.286 0.000 1.107 110 S HN -0.165 nan 8.310 nan 0.000 0.503 111 D N 1.103 121.610 120.400 0.178 0.000 2.117 111 D HA 0.309 4.962 4.640 0.022 0.000 0.198 111 D C 0.833 177.216 176.300 0.139 0.000 0.982 111 D CA 1.789 55.864 54.000 0.123 0.000 0.828 111 D CB -0.250 40.559 40.800 0.015 0.000 0.967 111 D HN 0.833 nan 8.370 nan 0.000 0.464 112 A N -1.569 121.283 122.820 0.054 0.000 2.599 112 A HA 0.700 5.033 4.320 0.022 0.000 0.290 112 A C -0.070 177.144 177.584 -0.616 0.000 1.101 112 A CA 0.002 51.868 52.037 -0.284 0.000 0.674 112 A CB 1.468 20.347 19.000 -0.201 0.000 1.277 112 A HN 0.384 nan 8.150 nan 0.000 0.419 113 G N -0.088 108.071 108.800 -1.067 0.000 2.332 113 G HA2 0.297 4.270 3.960 0.022 0.000 0.265 113 G HA3 0.297 4.270 3.960 0.022 0.000 0.265 113 G C -1.552 172.899 174.900 -0.749 0.000 1.329 113 G CA -0.140 44.520 45.100 -0.733 0.000 0.949 113 G HN 1.114 nan 8.290 nan 0.000 0.476 114 N N 0.397 118.967 118.700 -0.217 0.000 2.321 114 N HA 0.660 5.413 4.740 0.022 0.000 0.299 114 N C -0.544 175.102 175.510 0.228 0.000 1.048 114 N CA 0.196 53.259 53.050 0.021 0.000 0.836 114 N CB 1.943 40.431 38.487 0.001 0.000 1.269 114 N HN 1.169 nan 8.380 nan 0.000 0.486 115 A N 2.900 125.853 122.820 0.222 0.000 2.371 115 A HA 0.408 4.741 4.320 0.022 0.000 0.311 115 A C 0.452 177.973 177.584 -0.106 0.000 1.068 115 A CA -0.582 51.436 52.037 -0.033 0.000 0.744 115 A CB 1.318 20.006 19.000 -0.521 0.000 1.239 115 A HN 0.682 nan 8.150 nan 0.000 0.435 116 K N 0.499 120.827 120.400 -0.120 0.000 2.262 116 K HA 0.397 4.730 4.320 0.022 0.000 0.200 116 K C 0.637 177.162 176.600 -0.126 0.000 1.049 116 K CA 1.363 57.601 56.287 -0.082 0.000 0.979 116 K CB 0.366 32.840 32.500 -0.043 0.000 0.773 116 K HN 0.959 nan 8.250 nan 0.000 0.474 117 A N 0.095 122.766 122.820 -0.249 0.000 2.540 117 A HA 0.686 5.019 4.320 0.022 0.000 0.291 117 A C -1.734 175.575 177.584 -0.459 0.000 1.083 117 A CA -0.776 51.123 52.037 -0.230 0.000 0.650 117 A CB 0.549 19.518 19.000 -0.052 0.000 1.292 117 A HN 0.023 nan 8.150 nan 0.000 0.435 118 F N 0.699 120.724 119.950 0.124 0.000 2.507 118 F HA 0.590 5.130 4.527 0.022 0.000 0.328 118 F C 0.256 176.193 175.800 0.228 0.000 1.136 118 F CA -0.225 57.857 58.000 0.135 0.000 0.930 118 F CB 2.884 41.964 39.000 0.133 0.000 1.166 118 F HN 0.430 nan 8.300 nan 0.000 0.436 119 T N 1.770 116.526 114.554 0.337 0.000 2.829 119 T HA 0.223 4.586 4.350 0.022 0.000 0.280 119 T C -0.735 174.146 174.700 0.302 0.000 0.999 119 T CA -0.571 61.703 62.100 0.291 0.000 0.983 119 T CB 1.548 70.518 68.868 0.171 0.000 0.968 119 T HN 0.725 nan 8.240 nan 0.000 0.446 120 C N 3.357 122.867 119.300 0.350 0.000 2.632 120 C HA 0.308 4.781 4.460 0.022 0.000 0.415 120 C C 2.088 177.209 174.990 0.218 0.000 1.332 120 C CA 0.041 59.237 59.018 0.298 0.000 1.874 120 C CB -0.709 27.246 27.740 0.359 0.000 2.596 120 C HN 1.064 nan 8.230 nan 0.000 0.590 121 S N 3.925 119.725 115.700 0.167 0.000 2.527 121 S HA -0.069 4.414 4.470 0.022 0.000 0.222 121 S C 1.410 176.090 174.600 0.133 0.000 0.985 121 S CA 0.508 58.782 58.200 0.124 0.000 0.921 121 S CB -0.378 62.868 63.200 0.077 0.000 0.772 121 S HN 0.946 nan 8.310 nan 0.000 0.529 122 Y N 1.474 121.743 120.300 -0.052 0.000 2.163 122 Y HA -0.009 4.556 4.550 0.025 0.000 0.288 122 Y C 1.809 177.466 175.900 -0.405 0.000 1.112 122 Y CA 1.212 59.158 58.100 -0.256 0.000 1.104 122 Y CB 0.267 38.566 38.460 -0.269 0.000 1.016 122 Y HN 0.402 nan 8.280 nan 0.000 0.497 123 H N -1.678 117.469 119.070 0.128 0.000 3.078 123 H HA 0.281 4.851 4.556 0.022 0.000 0.263 123 H C 0.915 176.357 175.328 0.190 0.000 1.177 123 H CA 0.438 56.525 56.048 0.064 0.000 1.128 123 H CB 1.202 30.933 29.762 -0.053 0.000 1.623 123 H HN 0.468 nan 8.280 nan 0.000 0.592 124 G N 0.401 109.375 108.800 0.290 0.000 2.147 124 G HA2 -0.271 3.702 3.960 0.022 0.000 0.244 124 G HA3 -0.271 3.702 3.960 0.022 0.000 0.244 124 G C -0.542 174.552 174.900 0.323 0.000 1.005 124 G CA -0.321 44.938 45.100 0.265 0.000 0.713 124 G HN 0.202 nan 8.290 nan 0.000 0.515 125 W N 0.869 122.199 121.300 0.050 0.000 2.469 125 W HA 0.607 5.281 4.660 0.024 0.000 0.321 125 W C 0.612 176.987 176.519 -0.241 0.000 1.415 125 W CA -0.283 56.998 57.345 -0.107 0.000 1.308 125 W CB 0.179 29.613 29.460 -0.044 0.000 1.368 125 W HN 0.665 nan 8.180 nan 0.000 0.546 126 A N 5.200 127.904 122.820 -0.193 0.000 2.305 126 A HA 0.777 5.111 4.320 0.022 0.000 0.322 126 A C -1.680 175.662 177.584 -0.402 0.000 1.187 126 A CA -0.476 51.465 52.037 -0.161 0.000 0.825 126 A CB 0.536 19.500 19.000 -0.060 0.000 1.164 126 A HN 0.499 nan 8.150 nan 0.000 0.498 127 Y N 1.023 121.397 120.300 0.123 0.000 2.462 127 Y HA 0.416 4.980 4.550 0.022 0.000 0.346 127 Y C 0.281 176.241 175.900 0.101 0.000 0.976 127 Y CA -1.054 57.100 58.100 0.090 0.000 1.044 127 Y CB 1.614 40.117 38.460 0.072 0.000 1.230 127 Y HN 0.844 nan 8.280 nan 0.000 0.455 128 D N 1.425 121.944 120.400 0.198 0.000 2.398 128 D HA 0.034 4.687 4.640 0.022 0.000 0.247 128 D C 1.180 177.628 176.300 0.248 0.000 1.227 128 D CA -0.458 53.632 54.000 0.150 0.000 0.980 128 D CB 0.633 41.485 40.800 0.086 0.000 1.106 128 D HN 0.661 nan 8.370 nan 0.000 0.493 129 I N -3.441 117.256 120.570 0.212 0.000 2.700 129 I HA -0.046 4.137 4.170 0.022 0.000 0.261 129 I C 1.703 178.055 176.117 0.392 0.000 1.219 129 I CA 1.229 62.741 61.300 0.354 0.000 1.463 129 I CB -0.413 37.719 38.000 0.220 0.000 1.092 129 I HN 0.314 nan 8.210 nan 0.000 0.452 130 A N 1.237 124.197 122.820 0.233 0.000 2.208 130 A HA 0.420 4.753 4.320 0.022 0.000 0.209 130 A C 1.999 179.621 177.584 0.063 0.000 1.161 130 A CA 0.629 52.777 52.037 0.186 0.000 0.782 130 A CB -0.735 18.334 19.000 0.114 0.000 0.816 130 A HN 0.865 nan 8.150 nan 0.000 0.477 131 G N -0.715 107.985 108.800 -0.167 0.000 2.141 131 G HA2 -0.267 3.706 3.960 0.022 0.000 0.242 131 G HA3 -0.267 3.706 3.960 0.022 0.000 0.242 131 G C 0.171 174.926 174.900 -0.243 0.000 0.982 131 G CA 0.497 45.123 45.100 -0.789 0.000 0.662 131 G HN 0.699 nan 8.290 nan 0.000 0.527 132 K N 0.270 120.667 120.400 -0.005 0.000 2.234 132 K HA 0.566 4.899 4.320 0.022 0.000 0.282 132 K C 0.412 177.105 176.600 0.155 0.000 1.039 132 K CA -1.000 55.328 56.287 0.069 0.000 0.928 132 K CB 0.504 33.025 32.500 0.034 0.000 1.039 132 K HN 0.169 nan 8.250 nan 0.000 0.470 133 L N 6.954 128.269 121.223 0.154 0.000 2.485 133 L HA 0.050 4.403 4.340 0.022 0.000 0.279 133 L C 0.305 177.088 176.870 -0.144 0.000 1.124 133 L CA 0.457 55.269 54.840 -0.047 0.000 0.888 133 L CB 0.855 42.923 42.059 0.015 0.000 1.217 133 L HN 0.617 nan 8.230 nan 0.000 0.464 134 V N 1.556 121.356 119.914 -0.190 0.000 3.645 134 V HA 0.418 4.551 4.120 0.022 0.000 0.275 134 V C 0.460 176.451 176.094 -0.171 0.000 1.356 134 V CA -0.025 62.192 62.300 -0.139 0.000 1.051 134 V CB -0.306 31.472 31.823 -0.075 0.000 0.828 134 V HN 0.844 nan 8.190 nan 0.000 0.441 135 N N 0.084 118.638 118.700 -0.244 0.000 2.425 135 N HA 0.457 5.211 4.740 0.022 0.000 0.289 135 N C -2.120 173.186 175.510 -0.340 0.000 1.074 135 N CA -0.081 52.830 53.050 -0.233 0.000 0.905 135 N CB 3.045 41.437 38.487 -0.159 0.000 1.586 135 N HN 0.044 nan 8.380 nan 0.000 0.490 136 V N 4.234 123.940 119.914 -0.346 0.000 2.443 136 V HA 0.414 4.547 4.120 0.022 0.000 0.293 136 V C -2.229 173.724 176.094 -0.235 0.000 1.021 136 V CA -1.553 60.465 62.300 -0.470 0.000 0.848 136 V CB 1.677 33.098 31.823 -0.671 0.000 0.998 136 V HN 0.587 nan 8.190 nan 0.000 0.424 137 P HA 0.245 nan 4.420 nan 0.000 0.264 137 P C -0.009 177.300 177.300 0.015 0.000 1.193 137 P CA 0.211 63.243 63.100 -0.114 0.000 0.763 137 P CB -0.063 31.674 31.700 0.062 0.000 0.810 138 F N -0.147 119.769 119.950 -0.057 0.000 3.093 138 F HA -0.244 4.296 4.527 0.021 0.000 0.287 138 F C 1.620 177.364 175.800 -0.094 0.000 0.882 138 F CA 0.803 58.766 58.000 -0.062 0.000 1.063 138 F CB -1.900 37.071 39.000 -0.049 0.000 1.097 138 F HN 0.427 nan 8.300 nan 0.000 0.604 139 E N 1.040 121.229 120.200 -0.018 0.000 2.072 139 E HA -0.224 4.139 4.350 0.022 0.000 0.191 139 E C 2.424 179.015 176.600 -0.014 0.000 0.985 139 E CA 1.642 58.009 56.400 -0.054 0.000 0.801 139 E CB 0.070 29.730 29.700 -0.066 0.000 0.750 139 E HN 0.635 nan 8.360 nan 0.000 0.452 140 K N 0.975 121.372 120.400 -0.005 0.000 2.057 140 K HA -0.171 4.162 4.320 0.022 0.000 0.207 140 K C 1.800 178.413 176.600 0.022 0.000 1.049 140 K CA 1.771 58.062 56.287 0.006 0.000 0.931 140 K CB -0.721 31.777 32.500 -0.004 0.000 0.714 140 K HN 0.103 nan 8.250 nan 0.000 0.440 141 E N -0.468 119.767 120.200 0.058 0.000 2.208 141 E HA 0.237 4.600 4.350 0.022 0.000 0.193 141 E C 0.725 177.337 176.600 0.021 0.000 0.988 141 E CA 0.875 57.316 56.400 0.068 0.000 0.828 141 E CB 0.267 30.064 29.700 0.162 0.000 0.763 141 E HN 0.700 nan 8.360 nan 0.000 0.478 154 D N 5.236 125.310 120.400 -0.542 0.000 2.502 154 D HA 0.380 5.033 4.640 0.022 0.000 0.249 154 D C 0.412 176.308 176.300 -0.675 0.000 1.092 154 D CA -0.431 53.275 54.000 -0.489 0.000 0.839 154 D CB 2.068 42.759 40.800 -0.180 0.000 1.264 154 D HN 0.644 nan 8.370 nan 0.000 0.511 155 K N 1.945 121.969 120.400 -0.627 0.000 2.147 155 K HA -0.058 4.275 4.320 0.022 0.000 0.205 155 K C 1.489 177.994 176.600 -0.159 0.000 1.049 155 K CA 1.002 57.040 56.287 -0.415 0.000 0.936 155 K CB 0.075 32.392 32.500 -0.305 0.000 0.722 155 K HN 0.425 nan 8.250 nan 0.000 0.446 156 A N 1.091 123.826 122.820 -0.142 0.000 2.248 156 A HA -0.127 4.206 4.320 0.022 0.000 0.210 156 A C 1.593 179.134 177.584 -0.073 0.000 1.174 156 A CA 1.024 53.014 52.037 -0.078 0.000 0.750 156 A CB -0.174 18.781 19.000 -0.075 0.000 0.780 156 A HN 0.313 nan 8.150 nan 0.000 0.478 157 E N -2.701 117.445 120.200 -0.090 0.000 2.562 157 E HA 0.078 4.441 4.350 0.022 0.000 0.214 157 E C -0.078 176.313 176.600 -0.348 0.000 0.979 157 E CA -0.204 56.078 56.400 -0.196 0.000 1.002 157 E CB 0.284 29.862 29.700 -0.202 0.000 1.048 157 E HN 0.752 nan 8.360 nan 0.000 0.488 158 W N 0.132 121.428 121.300 -0.007 0.000 2.407 158 W HA 0.386 5.058 4.660 0.021 0.000 0.370 158 W C 0.607 177.273 176.519 0.244 0.000 0.928 158 W CA -0.572 56.862 57.345 0.148 0.000 2.005 158 W CB 1.002 30.613 29.460 0.253 0.000 1.171 158 W HN -0.023 nan 8.180 nan 0.000 0.572 159 G N 1.914 110.884 108.800 0.283 0.000 2.537 159 G HA2 0.408 4.381 3.960 0.022 0.000 0.273 159 G HA3 0.408 4.381 3.960 0.022 0.000 0.273 159 G C -2.145 172.836 174.900 0.134 0.000 1.189 159 G CA -0.978 44.282 45.100 0.266 0.000 0.881 159 G HN -0.279 nan 8.290 nan 0.000 0.535 160 P HA 0.039 nan 4.420 nan 0.000 0.268 160 P C -0.045 177.296 177.300 0.067 0.000 1.208 160 P CA -0.533 62.571 63.100 0.006 0.000 0.777 160 P CB 0.811 32.459 31.700 -0.087 0.000 0.875 161 L N 2.813 124.089 121.223 0.087 0.000 2.513 161 L HA 0.000 4.353 4.340 0.022 0.000 0.272 161 L C 0.457 177.521 176.870 0.324 0.000 1.187 161 L CA 0.782 55.693 54.840 0.118 0.000 0.895 161 L CB -0.389 41.644 42.059 -0.044 0.000 1.147 161 L HN 0.252 nan 8.230 nan 0.000 0.483 162 Q N 4.293 124.259 119.800 0.275 0.000 2.261 162 Q HA 0.536 4.889 4.340 0.022 0.000 0.252 162 Q C -0.385 175.803 176.000 0.312 0.000 0.915 162 Q CA -0.147 55.825 55.803 0.282 0.000 0.915 162 Q CB 1.569 30.410 28.738 0.171 0.000 1.204 162 Q HN 0.827 nan 8.270 nan 0.000 0.421 163 A N 3.263 126.154 122.820 0.118 0.000 2.306 163 A HA 0.556 4.889 4.320 0.022 0.000 0.330 163 A C -0.207 177.322 177.584 -0.092 0.000 1.146 163 A CA -0.666 51.275 52.037 -0.159 0.000 0.827 163 A CB 0.739 19.266 19.000 -0.788 0.000 1.178 163 A HN 0.691 nan 8.150 nan 0.000 0.490 164 R N 0.227 120.654 120.500 -0.122 0.000 2.442 164 R HA 0.394 4.747 4.340 0.022 0.000 0.291 164 R C -0.998 175.366 176.300 0.107 0.000 1.069 164 R CA -0.053 56.043 56.100 -0.007 0.000 1.022 164 R CB 0.591 30.871 30.300 -0.034 0.000 0.976 164 R HN 0.410 nan 8.270 nan 0.000 0.443 165 V N 2.137 122.161 119.914 0.184 0.000 2.417 165 V HA 0.669 4.802 4.120 0.022 0.000 0.291 165 V C -0.194 176.028 176.094 0.214 0.000 1.024 165 V CA -0.791 61.636 62.300 0.212 0.000 0.861 165 V CB 1.527 33.409 31.823 0.097 0.000 0.985 165 V HN 0.912 nan 8.190 nan 0.000 0.436 166 A N 2.928 125.862 122.820 0.190 0.000 2.422 166 A HA 0.816 5.149 4.320 0.022 0.000 0.302 166 A C -0.405 177.173 177.584 -0.010 0.000 1.041 166 A CA -0.526 51.478 52.037 -0.055 0.000 0.708 166 A CB 2.088 20.808 19.000 -0.467 0.000 1.257 166 A HN 0.686 nan 8.150 nan 0.000 0.414 167 T N 0.454 115.004 114.554 -0.008 0.000 2.925 167 T HA 0.610 4.973 4.350 0.022 0.000 0.285 167 T C -1.567 173.173 174.700 0.065 0.000 1.021 167 T CA -0.196 61.932 62.100 0.047 0.000 1.042 167 T CB 0.670 69.533 68.868 -0.008 0.000 1.037 167 T HN 0.704 nan 8.240 nan 0.000 0.481 168 Y N 3.542 123.837 120.300 -0.009 0.000 2.373 168 Y HA 0.356 4.919 4.550 0.022 0.000 0.327 168 Y C 0.271 176.152 175.900 -0.032 0.000 1.036 168 Y CA -0.723 57.350 58.100 -0.043 0.000 1.265 168 Y CB 0.523 38.941 38.460 -0.070 0.000 1.108 168 Y HN 0.885 nan 8.280 nan 0.000 0.471 169 K N 4.603 124.774 120.400 -0.382 0.000 3.311 169 K HA -0.277 4.056 4.320 0.022 0.000 0.270 169 K C 0.988 177.509 176.600 -0.132 0.000 0.927 169 K CA 1.136 57.255 56.287 -0.281 0.000 0.706 169 K CB -1.528 30.751 32.500 -0.369 0.000 1.418 169 K HN 1.249 nan 8.250 nan 0.000 0.459 170 G N -0.654 108.027 108.800 -0.199 0.000 2.308 170 G HA2 -0.291 3.682 3.960 0.022 0.000 0.221 170 G HA3 -0.291 3.682 3.960 0.022 0.000 0.221 170 G C 0.149 174.696 174.900 -0.588 0.000 1.032 170 G CA 0.009 44.803 45.100 -0.510 0.000 0.623 170 G HN 0.222 nan 8.290 nan 0.000 0.506 171 L N 1.980 123.125 121.223 -0.130 0.000 2.331 171 L HA 0.536 4.889 4.340 0.022 0.000 0.278 171 L C 0.435 177.352 176.870 0.079 0.000 1.106 171 L CA -0.731 54.129 54.840 0.032 0.000 0.824 171 L CB 1.550 43.750 42.059 0.235 0.000 1.142 171 L HN 0.016 nan 8.230 nan 0.000 0.443 172 V N 3.989 123.889 119.914 -0.023 0.000 2.394 172 V HA 0.375 4.508 4.120 0.022 0.000 0.282 172 V C -0.267 175.783 176.094 -0.073 0.000 1.031 172 V CA -0.341 61.966 62.300 0.013 0.000 0.881 172 V CB 1.096 32.909 31.823 -0.016 0.000 0.982 172 V HN 0.365 nan 8.190 nan 0.000 0.451 173 F N 2.456 122.443 119.950 0.062 0.000 2.522 173 F HA 0.842 5.382 4.527 0.022 0.000 0.324 173 F C 0.396 176.370 175.800 0.290 0.000 1.077 173 F CA -0.433 57.663 58.000 0.160 0.000 0.944 173 F CB 2.109 41.180 39.000 0.118 0.000 1.175 173 F HN 0.587 nan 8.300 nan 0.000 0.468 174 A N 2.411 125.470 122.820 0.399 0.000 2.454 174 A HA 0.773 5.106 4.320 0.022 0.000 0.302 174 A C -1.481 175.924 177.584 -0.298 0.000 1.079 174 A CA -0.615 51.469 52.037 0.078 0.000 0.731 174 A CB 1.805 20.680 19.000 -0.208 0.000 1.299 174 A HN 0.649 nan 8.150 nan 0.000 0.413 175 N N 0.295 118.557 118.700 -0.730 0.000 2.455 175 N HA 0.205 4.958 4.740 0.022 0.000 0.285 175 N C -0.370 174.774 175.510 -0.610 0.000 1.080 175 N CA -0.509 51.970 53.050 -0.952 0.000 0.932 175 N CB 1.070 38.403 38.487 -1.922 0.000 1.610 175 N HN 0.707 nan 8.380 nan 0.000 0.493 176 W N 0.547 121.700 121.300 -0.245 0.000 2.409 176 W HA 0.055 4.727 4.660 0.020 0.000 0.299 176 W C 0.777 177.222 176.519 -0.124 0.000 1.203 176 W CA -0.038 57.225 57.345 -0.137 0.000 1.298 176 W CB 0.106 29.521 29.460 -0.074 0.000 1.127 176 W HN 0.447 nan 8.180 nan 0.000 0.528 177 D N 0.637 121.094 120.400 0.095 0.000 2.371 177 D HA -0.001 4.652 4.640 0.022 0.000 0.256 177 D C 1.306 177.593 176.300 -0.022 0.000 1.193 177 D CA 0.081 54.135 54.000 0.089 0.000 0.881 177 D CB 1.692 42.620 40.800 0.214 0.000 1.143 177 D HN 0.020 nan 8.370 nan 0.000 0.473 178 V N 1.835 121.760 119.914 0.018 0.000 2.809 178 V HA -0.113 4.020 4.120 0.022 0.000 0.256 178 V C 1.543 177.614 176.094 -0.038 0.000 1.080 178 V CA 1.117 63.412 62.300 -0.009 0.000 1.102 178 V CB -0.590 31.244 31.823 0.019 0.000 0.705 178 V HN 0.473 nan 8.190 nan 0.000 0.475 179 Q N 0.757 120.541 119.800 -0.028 0.000 2.360 179 Q HA 0.465 4.818 4.340 0.022 0.000 0.202 179 Q C 1.120 176.856 176.000 -0.440 0.000 0.915 179 Q CA 0.391 56.149 55.803 -0.075 0.000 0.943 179 Q CB 0.368 29.176 28.738 0.117 0.000 1.064 179 Q HN 0.771 nan 8.270 nan 0.000 0.511 180 A N 2.866 125.339 122.820 -0.579 0.000 2.425 180 A HA 0.305 4.638 4.320 0.022 0.000 0.249 180 A C -2.138 175.099 177.584 -0.577 0.000 1.084 180 A CA -1.243 50.133 52.037 -1.101 0.000 0.781 180 A CB -0.130 18.521 19.000 -0.581 0.000 1.019 180 A HN 0.009 nan 8.150 nan 0.000 0.490 181 P HA 0.051 nan 4.420 nan 0.000 0.268 181 P C -0.460 176.936 177.300 0.160 0.000 1.208 181 P CA -0.190 62.807 63.100 -0.172 0.000 0.777 181 P CB 0.399 31.987 31.700 -0.187 0.000 0.875 182 D N 1.991 122.448 120.400 0.096 0.000 2.378 182 D HA -0.077 4.576 4.640 0.022 0.000 0.238 182 D C 1.310 177.535 176.300 -0.126 0.000 1.180 182 D CA -0.498 53.548 54.000 0.076 0.000 0.895 182 D CB 0.795 41.583 40.800 -0.019 0.000 1.192 182 D HN 0.089 nan 8.370 nan 0.000 0.438 183 L N 0.811 121.661 121.223 -0.622 0.000 1.990 183 L HA -0.256 4.097 4.340 0.022 0.000 0.213 183 L C 2.315 178.951 176.870 -0.390 0.000 1.072 183 L CA 1.868 56.137 54.840 -0.952 0.000 0.755 183 L CB -0.759 40.613 42.059 -1.146 0.000 0.889 183 L HN 0.405 nan 8.230 nan 0.000 0.432 184 E N -0.805 119.253 120.200 -0.237 0.000 2.070 184 E HA -0.223 4.140 4.350 0.022 0.000 0.197 184 E C 2.007 178.575 176.600 -0.052 0.000 1.004 184 E CA 2.140 58.477 56.400 -0.105 0.000 0.805 184 E CB -0.712 28.961 29.700 -0.045 0.000 0.744 184 E HN 0.596 nan 8.360 nan 0.000 0.451 185 T N 0.733 115.265 114.554 -0.036 0.000 2.777 185 T HA -0.170 4.193 4.350 0.022 0.000 0.266 185 T C 1.784 176.518 174.700 0.057 0.000 1.040 185 T CA 1.254 63.344 62.100 -0.018 0.000 1.141 185 T CB -0.586 68.242 68.868 -0.066 0.000 0.868 185 T HN 0.236 nan 8.240 nan 0.000 0.444 186 Y N 1.928 122.231 120.300 0.005 0.000 2.128 186 Y HA -0.150 4.413 4.550 0.021 0.000 0.284 186 Y C 1.982 178.080 175.900 0.330 0.000 1.154 186 Y CA 1.272 59.533 58.100 0.268 0.000 1.149 186 Y CB -0.444 38.182 38.460 0.276 0.000 0.976 186 Y HN 0.114 nan 8.280 nan 0.000 0.505 187 L N -0.840 120.470 121.223 0.145 0.000 2.005 187 L HA 0.024 4.377 4.340 0.022 0.000 0.207 187 L C 2.157 179.050 176.870 0.039 0.000 1.072 187 L CA 0.903 55.678 54.840 -0.108 0.000 0.744 187 L CB -1.350 40.520 42.059 -0.315 0.000 0.895 187 L HN 0.536 nan 8.230 nan 0.000 0.433 188 G N 1.200 110.036 108.800 0.059 0.000 2.561 188 G HA2 -0.412 3.561 3.960 0.022 0.000 0.289 188 G HA3 -0.412 3.561 3.960 0.022 0.000 0.289 188 G C 0.445 175.421 174.900 0.126 0.000 1.169 188 G CA 0.421 45.590 45.100 0.114 0.000 0.980 188 G HN 0.532 nan 8.290 nan 0.000 0.550 189 D N 1.686 122.214 120.400 0.213 0.000 2.352 189 D HA 0.408 5.061 4.640 0.022 0.000 0.232 189 D C 1.964 178.414 176.300 0.250 0.000 1.055 189 D CA 1.553 55.684 54.000 0.218 0.000 0.891 189 D CB -0.362 40.608 40.800 0.284 0.000 0.897 189 D HN 0.998 nan 8.370 nan 0.000 0.529 190 A N 0.545 123.556 122.820 0.318 0.000 2.132 190 A HA 0.053 4.386 4.320 0.022 0.000 0.213 190 A C 2.241 179.908 177.584 0.137 0.000 1.154 190 A CA 0.035 52.280 52.037 0.345 0.000 0.753 190 A CB -0.292 18.936 19.000 0.379 0.000 0.826 190 A HN 0.068 nan 8.150 nan 0.000 0.469 191 R N 0.315 120.825 120.500 0.017 0.000 2.096 191 R HA -0.145 4.208 4.340 0.022 0.000 0.240 191 R C -0.669 175.645 176.300 0.023 0.000 1.139 191 R CA 2.045 58.131 56.100 -0.024 0.000 0.952 191 R CB -1.438 28.874 30.300 0.021 0.000 0.854 191 R HN 0.431 nan 8.270 nan 0.000 0.436 192 P HA -0.195 nan 4.420 nan 0.000 0.217 192 P C 0.708 177.790 177.300 -0.363 0.000 1.148 192 P CA 1.613 64.541 63.100 -0.286 0.000 0.828 192 P CB -0.127 31.266 31.700 -0.511 0.000 0.783 193 Y N -1.075 119.128 120.300 -0.161 0.000 2.395 193 Y HA 0.060 4.623 4.550 0.022 0.000 0.293 193 Y C 2.794 178.730 175.900 0.061 0.000 1.123 193 Y CA 0.653 58.670 58.100 -0.137 0.000 1.227 193 Y CB -0.869 37.469 38.460 -0.202 0.000 1.012 193 Y HN -0.182 nan 8.280 nan 0.000 0.552 194 M N -0.444 119.307 119.600 0.252 0.000 2.254 194 M HA -0.159 4.334 4.480 0.022 0.000 0.265 194 M C 1.032 177.442 176.300 0.183 0.000 1.066 194 M CA 1.357 56.822 55.300 0.275 0.000 1.123 194 M CB -0.140 32.582 32.600 0.204 0.000 1.388 194 M HN 0.074 nan 8.290 nan 0.000 0.425 195 D N 0.177 120.662 120.400 0.143 0.000 2.264 195 D HA -0.088 4.565 4.640 0.022 0.000 0.208 195 D C 2.044 178.365 176.300 0.035 0.000 0.966 195 D CA 0.873 54.924 54.000 0.085 0.000 0.864 195 D CB -0.256 40.576 40.800 0.053 0.000 0.933 195 D HN 0.123 nan 8.370 nan 0.000 0.499 196 V N 0.705 120.642 119.914 0.038 0.000 2.392 196 V HA -0.251 3.882 4.120 0.022 0.000 0.249 196 V C 2.260 178.458 176.094 0.172 0.000 1.059 196 V CA 1.567 63.906 62.300 0.065 0.000 1.051 196 V CB -0.333 31.553 31.823 0.106 0.000 0.658 196 V HN 0.283 nan 8.190 nan 0.000 0.455 197 M N -1.562 118.145 119.600 0.179 0.000 2.447 197 M HA 0.113 4.606 4.480 0.022 0.000 0.266 197 M C 1.790 178.140 176.300 0.083 0.000 1.120 197 M CA 1.397 56.801 55.300 0.173 0.000 1.166 197 M CB 0.294 32.954 32.600 0.100 0.000 1.349 197 M HN 0.230 nan 8.290 nan 0.000 0.463 198 L N -1.014 120.240 121.223 0.053 0.000 2.408 198 L HA 0.120 4.473 4.340 0.022 0.000 0.215 198 L C 0.234 177.108 176.870 0.007 0.000 1.081 198 L CA 0.285 55.144 54.840 0.032 0.000 0.840 198 L CB 0.172 42.261 42.059 0.050 0.000 1.002 198 L HN 0.116 nan 8.230 nan 0.000 0.468 199 D N -0.227 120.174 120.400 0.001 0.000 2.863 199 D HA 0.179 4.832 4.640 0.022 0.000 0.323 199 D C 1.051 177.329 176.300 -0.036 0.000 1.286 199 D CA 0.039 54.022 54.000 -0.027 0.000 0.921 199 D CB 0.423 41.205 40.800 -0.029 0.000 1.024 199 D HN -0.042 nan 8.370 nan 0.000 0.505 200 R N -0.697 119.782 120.500 -0.035 0.000 2.221 200 R HA 0.175 4.528 4.340 0.022 0.000 0.195 200 R C 0.519 176.787 176.300 -0.053 0.000 0.956 200 R CA 0.418 56.478 56.100 -0.067 0.000 1.064 200 R CB 0.669 30.923 30.300 -0.077 0.000 1.049 200 R HN 0.258 nan 8.270 nan 0.000 0.534 201 T N -1.875 112.667 114.554 -0.021 0.000 2.887 201 T HA 0.351 4.714 4.350 0.022 0.000 0.288 201 T C -2.369 172.320 174.700 -0.019 0.000 1.021 201 T CA -2.130 59.963 62.100 -0.012 0.000 1.000 201 T CB 2.398 71.280 68.868 0.023 0.000 1.034 201 T HN -0.263 nan 8.240 nan 0.000 0.467 202 P HA 0.107 nan 4.420 nan 0.000 0.221 202 P C 1.316 178.603 177.300 -0.022 0.000 1.150 202 P CA 0.627 63.710 63.100 -0.029 0.000 0.800 202 P CB -0.120 31.563 31.700 -0.028 0.000 0.787 203 A N -0.974 121.842 122.820 -0.007 0.000 2.208 203 A HA 0.462 4.795 4.320 0.022 0.000 0.209 203 A C 1.257 178.845 177.584 0.007 0.000 1.161 203 A CA 0.772 52.809 52.037 0.000 0.000 0.782 203 A CB -1.198 17.808 19.000 0.010 0.000 0.816 203 A HN 0.321 nan 8.150 nan 0.000 0.477 204 G N -0.879 107.924 108.800 0.005 0.000 2.750 204 G HA2 -0.039 3.934 3.960 0.022 0.000 0.228 204 G HA3 -0.039 3.934 3.960 0.022 0.000 0.228 204 G C 0.146 175.070 174.900 0.040 0.000 1.367 204 G CA -0.001 45.109 45.100 0.016 0.000 0.871 204 G HN 1.450 nan 8.290 nan 0.000 0.560 205 T N -2.888 111.711 114.554 0.074 0.000 2.927 205 T HA 0.731 5.094 4.350 0.022 0.000 0.281 205 T C -0.047 174.658 174.700 0.007 0.000 0.998 205 T CA -0.058 62.070 62.100 0.046 0.000 1.019 205 T CB 2.104 71.005 68.868 0.054 0.000 1.061 205 T HN 1.990 nan 8.240 nan 0.000 0.518 206 V N 0.195 120.005 119.914 -0.173 0.000 2.876 206 V HA 0.744 4.877 4.120 0.022 0.000 0.312 206 V C -0.428 175.385 176.094 -0.468 0.000 1.085 206 V CA -0.984 61.119 62.300 -0.328 0.000 0.945 206 V CB 1.729 33.474 31.823 -0.130 0.000 1.017 206 V HN 1.415 nan 8.190 nan 0.000 0.428 207 A N 6.403 128.844 122.820 -0.633 0.000 2.366 207 A HA 0.650 4.983 4.320 0.022 0.000 0.272 207 A C -0.068 177.416 177.584 -0.167 0.000 1.135 207 A CA -0.338 51.476 52.037 -0.370 0.000 0.804 207 A CB 0.029 18.689 19.000 -0.566 0.000 1.064 207 A HN 0.813 nan 8.150 nan 0.000 0.499 208 I N 2.274 122.823 120.570 -0.035 0.000 2.692 208 I HA 0.125 4.308 4.170 0.022 0.000 0.284 208 I C 1.532 177.681 176.117 0.053 0.000 1.159 208 I CA 0.241 61.551 61.300 0.017 0.000 1.423 208 I CB 0.632 38.667 38.000 0.058 0.000 1.380 208 I HN 0.791 nan 8.210 nan 0.000 0.580 209 G N 3.990 112.813 108.800 0.038 0.000 2.474 209 G HA2 0.397 4.370 3.960 0.022 0.000 0.233 209 G HA3 0.397 4.370 3.960 0.022 0.000 0.233 209 G C 0.280 175.229 174.900 0.082 0.000 1.278 209 G CA 0.373 45.505 45.100 0.053 0.000 0.861 209 G HN 1.190 nan 8.290 nan 0.000 0.567 210 G N -0.080 108.767 108.800 0.079 0.000 2.777 210 G HA2 0.203 4.176 3.960 0.022 0.000 0.686 210 G HA3 0.203 4.176 3.960 0.022 0.000 0.686 210 G C -0.505 174.455 174.900 0.099 0.000 1.177 210 G CA 0.081 45.220 45.100 0.065 0.000 0.775 210 G HN 1.338 nan 8.290 nan 0.000 0.613 211 M N 2.690 122.310 119.600 0.033 0.000 2.151 211 M HA 0.482 4.975 4.480 0.022 0.000 0.290 211 M C 0.348 176.645 176.300 -0.005 0.000 0.965 211 M CA -0.815 54.508 55.300 0.038 0.000 0.930 211 M CB 1.317 33.863 32.600 -0.090 0.000 1.560 211 M HN 0.767 nan 8.290 nan 0.000 0.438 212 Q N 4.020 123.887 119.800 0.112 0.000 2.288 212 Q HA 0.445 4.798 4.340 0.022 0.000 0.254 212 Q C -1.418 174.654 176.000 0.120 0.000 0.932 212 Q CA -0.354 55.551 55.803 0.171 0.000 0.902 212 Q CB 1.192 30.135 28.738 0.341 0.000 1.203 212 Q HN 0.607 nan 8.270 nan 0.000 0.415 213 K N 2.804 123.254 120.400 0.085 0.000 2.443 213 K HA 0.602 4.935 4.320 0.022 0.000 0.252 213 K C -1.510 175.276 176.600 0.311 0.000 0.933 213 K CA -0.547 55.714 56.287 -0.043 0.000 0.792 213 K CB 1.382 33.606 32.500 -0.460 0.000 1.185 213 K HN 0.801 nan 8.250 nan 0.000 0.425 214 W N -0.216 121.162 121.300 0.130 0.000 3.042 214 W HA 0.643 5.312 4.660 0.014 0.000 0.342 214 W C -1.883 174.766 176.519 0.216 0.000 1.240 214 W CA -1.102 56.334 57.345 0.152 0.000 1.166 214 W CB 0.491 30.034 29.460 0.138 0.000 1.469 214 W HN 0.109 nan 8.180 nan 0.000 0.579 215 V N 3.226 123.362 119.914 0.370 0.000 2.384 215 V HA 0.442 4.575 4.120 0.022 0.000 0.287 215 V C -0.159 176.118 176.094 0.304 0.000 1.020 215 V CA -0.815 61.633 62.300 0.246 0.000 0.850 215 V CB 0.965 32.905 31.823 0.195 0.000 0.987 215 V HN 0.504 nan 8.190 nan 0.000 0.436 216 I N 7.208 127.933 120.570 0.259 0.000 2.362 216 I HA 0.377 4.560 4.170 0.022 0.000 0.289 216 I C -2.210 174.026 176.117 0.198 0.000 0.994 216 I CA -2.097 59.377 61.300 0.290 0.000 1.158 216 I CB 2.659 40.905 38.000 0.410 0.000 1.315 216 I HN 0.416 nan 8.210 nan 0.000 0.451 217 P HA 0.085 nan 4.420 nan 0.000 0.237 217 P C -0.616 176.746 177.300 0.104 0.000 1.788 217 P CA -0.060 63.106 63.100 0.110 0.000 1.061 217 P CB -0.367 31.385 31.700 0.086 0.000 1.967 218 C N 0.492 119.858 119.300 0.111 0.000 3.288 218 C HA 0.505 4.978 4.460 0.022 0.000 0.318 218 C C -0.160 174.889 174.990 0.098 0.000 1.356 218 C CA -1.192 57.883 59.018 0.095 0.000 1.359 218 C CB 1.293 29.089 27.740 0.093 0.000 1.688 218 C HN 0.338 nan 8.230 nan 0.000 0.467 219 N N 1.463 120.263 118.700 0.167 0.000 2.479 219 N HA 0.071 4.824 4.740 0.022 0.000 0.257 219 N C 1.149 176.611 175.510 -0.082 0.000 1.232 219 N CA 0.302 53.394 53.050 0.069 0.000 0.920 219 N CB 0.698 39.180 38.487 -0.007 0.000 1.105 219 N HN 1.010 nan 8.380 nan 0.000 0.444 220 W N 4.295 125.538 121.300 -0.094 0.000 2.425 220 W HA -0.027 4.643 4.660 0.017 0.000 0.277 220 W C 0.802 177.108 176.519 -0.355 0.000 1.231 220 W CA 0.220 57.441 57.345 -0.206 0.000 1.248 220 W CB -0.422 29.049 29.460 0.018 0.000 1.117 220 W HN 0.504 nan 8.180 nan 0.000 0.568 221 K N 0.274 120.024 120.400 -1.083 0.000 2.217 221 K HA -0.073 4.260 4.320 0.022 0.000 0.202 221 K C 1.870 178.072 176.600 -0.664 0.000 1.051 221 K CA 1.369 57.012 56.287 -1.074 0.000 0.952 221 K CB -0.582 31.204 32.500 -1.189 0.000 0.736 221 K HN 0.082 nan 8.250 nan 0.000 0.453 222 F N 0.932 120.518 119.950 -0.607 0.000 2.134 222 F HA -0.212 4.327 4.527 0.020 0.000 0.299 222 F C 2.526 177.710 175.800 -1.028 0.000 1.097 222 F CA 0.989 58.526 58.000 -0.771 0.000 1.264 222 F CB -0.206 38.203 39.000 -0.985 0.000 1.001 222 F HN 0.046 nan 8.300 nan 0.000 0.479 223 A N -0.078 122.007 122.820 -1.224 0.000 1.897 223 A HA 0.006 4.339 4.320 0.022 0.000 0.215 223 A C 2.317 179.379 177.584 -0.871 0.000 1.181 223 A CA 1.410 52.476 52.037 -1.619 0.000 0.620 223 A CB -1.184 16.296 19.000 -2.533 0.000 0.821 223 A HN 0.290 nan 8.150 nan 0.000 0.443 224 A N -0.435 121.978 122.820 -0.679 0.000 1.930 224 A HA -0.156 4.177 4.320 0.022 0.000 0.217 224 A C 2.043 179.621 177.584 -0.010 0.000 1.175 224 A CA 1.684 53.645 52.037 -0.127 0.000 0.627 224 A CB -0.483 18.549 19.000 0.053 0.000 0.815 224 A HN 0.635 nan 8.150 nan 0.000 0.443 225 E N -0.524 119.587 120.200 -0.148 0.000 2.072 225 E HA -0.249 4.114 4.350 0.022 0.000 0.191 225 E C 2.194 178.812 176.600 0.030 0.000 0.985 225 E CA 1.228 57.576 56.400 -0.086 0.000 0.801 225 E CB -0.175 29.474 29.700 -0.085 0.000 0.750 225 E HN 0.752 nan 8.360 nan 0.000 0.452 226 Q N -0.582 119.258 119.800 0.065 0.000 2.061 226 Q HA -0.175 4.178 4.340 0.022 0.000 0.204 226 Q C 1.773 177.784 176.000 0.019 0.000 0.984 226 Q CA 1.560 57.406 55.803 0.072 0.000 0.846 226 Q CB -0.076 28.783 28.738 0.202 0.000 0.902 226 Q HN 0.287 nan 8.270 nan 0.000 0.421 227 F N -1.062 118.931 119.950 0.072 0.000 2.558 227 F HA -0.075 4.465 4.527 0.021 0.000 0.298 227 F C 2.333 178.266 175.800 0.223 0.000 1.119 227 F CA 0.223 58.307 58.000 0.139 0.000 1.451 227 F CB -0.428 38.729 39.000 0.263 0.000 1.091 227 F HN 0.275 nan 8.300 nan 0.000 0.563 228 C N -1.577 117.894 119.300 0.284 0.000 2.500 228 C HA 0.000 4.473 4.460 0.022 0.000 0.279 228 C C 2.728 177.860 174.990 0.236 0.000 1.288 228 C CA 1.609 60.755 59.018 0.214 0.000 1.710 228 C CB -0.677 27.119 27.740 0.094 0.000 2.052 228 C HN 0.421 nan 8.230 nan 0.000 0.488 229 S N -1.739 114.036 115.700 0.125 0.000 2.684 229 S HA 0.167 4.650 4.470 0.022 0.000 0.268 229 S C -0.125 174.482 174.600 0.012 0.000 1.075 229 S CA -0.041 58.227 58.200 0.113 0.000 1.184 229 S CB -0.258 62.965 63.200 0.038 0.000 1.129 229 S HN 0.595 nan 8.310 nan 0.000 0.630 230 D N 1.894 122.190 120.400 -0.173 0.000 2.639 230 D HA 0.259 4.912 4.640 0.022 0.000 0.233 230 D C 0.718 177.015 176.300 -0.006 0.000 1.161 230 D CA -0.162 53.828 54.000 -0.016 0.000 1.003 230 D CB 0.639 41.461 40.800 0.036 0.000 1.034 230 D HN 0.290 nan 8.370 nan 0.000 0.514 231 M N 1.866 121.472 119.600 0.011 0.000 2.254 231 M HA -0.054 4.439 4.480 0.022 0.000 0.265 231 M C 1.586 178.105 176.300 0.366 0.000 1.066 231 M CA 1.098 56.462 55.300 0.106 0.000 1.123 231 M CB -0.347 32.233 32.600 -0.033 0.000 1.388 231 M HN 0.420 nan 8.290 nan 0.000 0.425 232 Y N 0.535 121.020 120.300 0.309 0.000 2.096 232 Y HA -0.489 4.074 4.550 0.022 0.000 0.276 232 Y C 2.687 178.641 175.900 0.089 0.000 1.209 232 Y CA 2.344 60.541 58.100 0.162 0.000 1.137 232 Y CB -0.458 38.065 38.460 0.105 0.000 0.956 232 Y HN 0.582 nan 8.280 nan 0.000 0.506 233 H N -0.893 118.202 119.070 0.042 0.000 2.387 233 H HA -0.081 4.488 4.556 0.022 0.000 0.299 233 H C 2.041 177.390 175.328 0.035 0.000 1.090 233 H CA 1.376 57.387 56.048 -0.060 0.000 1.332 233 H CB -0.778 28.976 29.762 -0.014 0.000 1.386 233 H HN 0.438 nan 8.280 nan 0.000 0.516 234 A N 1.138 123.636 122.820 -0.538 0.000 1.970 234 A HA 0.101 4.434 4.320 0.022 0.000 0.216 234 A C 2.740 180.376 177.584 0.087 0.000 1.170 234 A CA 0.950 52.901 52.037 -0.143 0.000 0.645 234 A CB -1.005 17.934 19.000 -0.102 0.000 0.816 234 A HN 0.582 nan 8.150 nan 0.000 0.447 235 G N -0.957 107.938 108.800 0.158 0.000 2.650 235 G HA2 0.147 4.121 3.960 0.022 0.000 0.214 235 G HA3 0.147 4.121 3.960 0.022 0.000 0.214 235 G C 1.171 176.055 174.900 -0.025 0.000 1.136 235 G CA 1.712 46.942 45.100 0.217 0.000 0.789 235 G HN 0.651 nan 8.290 nan 0.000 0.536 236 T N -2.497 111.973 114.554 -0.139 0.000 1.944 236 T HA 0.174 4.537 4.350 0.022 0.000 0.177 236 T C 2.126 176.741 174.700 -0.142 0.000 0.694 236 T CA 1.377 63.353 62.100 -0.207 0.000 1.337 236 T CB 0.026 68.647 68.868 -0.411 0.000 3.196 236 T HN 0.053 nan 8.240 nan 0.000 0.405 237 T N -1.133 113.318 114.554 -0.171 0.000 3.040 237 T HA 0.129 4.492 4.350 0.022 0.000 0.252 237 T C 2.047 176.656 174.700 -0.152 0.000 1.064 237 T CA 0.980 62.996 62.100 -0.139 0.000 1.110 237 T CB -1.083 67.702 68.868 -0.137 0.000 0.921 237 T HN 0.419 nan 8.240 nan 0.000 0.480 238 T N 1.651 116.092 114.554 -0.189 0.000 2.684 238 T HA -0.118 4.245 4.350 0.022 0.000 0.267 238 T C 1.077 175.536 174.700 -0.401 0.000 1.036 238 T CA 1.307 63.221 62.100 -0.311 0.000 1.148 238 T CB -0.368 68.301 68.868 -0.331 0.000 0.863 238 T HN 0.531 nan 8.240 nan 0.000 0.436 239 H N 0.427 119.451 119.070 -0.076 0.000 2.503 239 H HA 0.376 4.945 4.556 0.021 0.000 0.296 239 H C 1.470 176.692 175.328 -0.178 0.000 1.097 239 H CA -0.203 55.769 56.048 -0.128 0.000 1.055 239 H CB -0.184 29.606 29.762 0.046 0.000 1.580 239 H HN 0.285 nan 8.280 nan 0.000 0.546 240 L N 0.535 121.714 121.223 -0.074 0.000 2.083 240 L HA -0.168 4.185 4.340 0.022 0.000 0.209 240 L C 2.420 179.218 176.870 -0.120 0.000 1.083 240 L CA 1.677 56.470 54.840 -0.078 0.000 0.752 240 L CB -0.197 41.816 42.059 -0.077 0.000 0.899 240 L HN 0.268 nan 8.230 nan 0.000 0.433 241 S N -0.878 114.728 115.700 -0.156 0.000 2.496 241 S HA -0.001 4.482 4.470 0.022 0.000 0.224 241 S C 1.966 176.399 174.600 -0.277 0.000 0.996 241 S CA 0.478 58.573 58.200 -0.175 0.000 0.927 241 S CB -0.305 62.804 63.200 -0.151 0.000 0.774 241 S HN 0.388 nan 8.310 nan 0.000 0.524 242 G N 2.294 110.824 108.800 -0.451 0.000 2.403 242 G HA2 0.019 3.992 3.960 0.022 0.000 0.216 242 G HA3 0.019 3.992 3.960 0.022 0.000 0.216 242 G C 1.339 175.778 174.900 -0.769 0.000 1.154 242 G CA 0.713 45.225 45.100 -0.980 0.000 0.784 242 G HN 0.458 nan 8.290 nan 0.000 0.538 243 I N 0.497 120.839 120.570 -0.380 0.000 2.252 243 I HA -0.031 4.152 4.170 0.022 0.000 0.245 243 I C 2.605 178.678 176.117 -0.074 0.000 1.102 243 I CA 0.614 61.871 61.300 -0.070 0.000 1.385 243 I CB -1.022 36.991 38.000 0.022 0.000 1.064 243 I HN 0.120 nan 8.210 nan 0.000 0.414 244 L N 1.484 122.641 121.223 -0.110 0.000 2.079 244 L HA -0.132 4.221 4.340 0.022 0.000 0.210 244 L C 2.552 179.373 176.870 -0.082 0.000 1.081 244 L CA 1.993 56.783 54.840 -0.083 0.000 0.752 244 L CB -0.671 41.334 42.059 -0.089 0.000 0.896 244 L HN 0.191 nan 8.230 nan 0.000 0.433 245 A N -1.003 121.744 122.820 -0.121 0.000 1.969 245 A HA 0.005 4.338 4.320 0.022 0.000 0.218 245 A C 2.136 179.688 177.584 -0.053 0.000 1.169 245 A CA 1.275 53.252 52.037 -0.100 0.000 0.635 245 A CB -1.179 17.734 19.000 -0.144 0.000 0.810 245 A HN 0.491 nan 8.150 nan 0.000 0.445 246 G N -1.497 107.285 108.800 -0.030 0.000 3.141 246 G HA2 0.385 4.358 3.960 0.022 0.000 0.218 246 G HA3 0.385 4.358 3.960 0.022 0.000 0.218 246 G C 0.118 175.029 174.900 0.018 0.000 1.170 246 G CA -0.026 45.088 45.100 0.023 0.000 0.769 246 G HN 0.294 nan 8.290 nan 0.000 0.546 247 I N 1.914 122.483 120.570 -0.002 0.000 2.392 247 I HA 0.360 4.543 4.170 0.022 0.000 0.295 247 I C -1.880 174.234 176.117 -0.005 0.000 0.985 247 I CA -3.062 58.238 61.300 -0.000 0.000 1.221 247 I CB 1.932 39.929 38.000 -0.005 0.000 1.366 247 I HN -0.119 nan 8.210 nan 0.000 0.467 248 P HA 0.070 nan 4.420 nan 0.000 0.265 248 P C -2.333 174.962 177.300 -0.008 0.000 1.187 248 P CA -0.929 62.170 63.100 -0.002 0.000 0.766 248 P CB -0.068 31.634 31.700 0.002 0.000 0.820 249 P HA -0.176 nan 4.420 nan 0.000 0.216 249 P C 1.089 178.382 177.300 -0.012 0.000 1.150 249 P CA 1.575 64.666 63.100 -0.014 0.000 0.843 249 P CB 0.060 31.752 31.700 -0.013 0.000 0.787 250 E N -1.513 118.682 120.200 -0.009 0.000 2.208 250 E HA -0.005 4.358 4.350 0.022 0.000 0.193 250 E C 1.093 177.689 176.600 -0.007 0.000 0.988 250 E CA 0.393 56.789 56.400 -0.007 0.000 0.828 250 E CB -0.408 29.289 29.700 -0.004 0.000 0.763 250 E HN 0.276 nan 8.360 nan 0.000 0.478 251 M N 1.589 121.185 119.600 -0.007 0.000 2.277 251 M HA 0.171 4.664 4.480 0.022 0.000 0.350 251 M C -1.191 175.102 176.300 -0.010 0.000 1.180 251 M CA -0.528 54.768 55.300 -0.006 0.000 1.103 251 M CB 0.841 33.440 32.600 -0.002 0.000 1.577 251 M HN -0.097 nan 8.290 nan 0.000 0.459 252 D N 2.364 122.757 120.400 -0.011 0.000 2.553 252 D HA 0.260 4.913 4.640 0.022 0.000 0.249 252 D C 0.437 176.729 176.300 -0.014 0.000 1.062 252 D CA -0.765 53.226 54.000 -0.015 0.000 1.085 252 D CB 0.743 41.534 40.800 -0.016 0.000 1.350 252 D HN 0.604 nan 8.370 nan 0.000 0.575 253 L N 0.088 121.299 121.223 -0.019 0.000 2.265 253 L HA -0.152 4.201 4.340 0.022 0.000 0.215 253 L C 2.057 178.920 176.870 -0.012 0.000 1.117 253 L CA 1.395 56.224 54.840 -0.018 0.000 0.782 253 L CB -0.442 41.601 42.059 -0.026 0.000 0.914 253 L HN 0.556 nan 8.230 nan 0.000 0.441 254 S N -1.129 114.565 115.700 -0.011 0.000 2.447 254 S HA -0.210 4.273 4.470 0.022 0.000 0.233 254 S C 1.617 176.216 174.600 -0.003 0.000 1.006 254 S CA 0.701 58.897 58.200 -0.007 0.000 0.957 254 S CB -0.189 63.007 63.200 -0.008 0.000 0.773 254 S HN 0.559 nan 8.310 nan 0.000 0.507 255 Q N 0.814 120.612 119.800 -0.002 0.000 2.319 255 Q HA 0.451 4.804 4.340 0.022 0.000 0.202 255 Q C 0.288 176.291 176.000 0.004 0.000 0.896 255 Q CA 0.160 55.964 55.803 0.002 0.000 0.942 255 Q CB 0.333 29.072 28.738 0.001 0.000 1.083 255 Q HN 0.656 nan 8.270 nan 0.000 0.510 256 A N 1.334 124.156 122.820 0.003 0.000 2.302 256 A HA 0.247 4.580 4.320 0.022 0.000 0.295 256 A C -0.450 177.139 177.584 0.008 0.000 1.235 256 A CA -0.327 51.715 52.037 0.008 0.000 0.876 256 A CB 0.443 19.448 19.000 0.009 0.000 1.133 256 A HN 0.106 nan 8.150 nan 0.000 0.533 257 Q N 2.074 121.879 119.800 0.007 0.000 2.296 257 Q HA 0.390 4.743 4.340 0.022 0.000 0.262 257 Q C -0.487 175.511 176.000 -0.003 0.000 0.981 257 Q CA 0.255 56.060 55.803 0.003 0.000 0.905 257 Q CB 0.313 29.052 28.738 0.000 0.000 1.186 257 Q HN 0.676 nan 8.270 nan 0.000 0.399 258 I N 6.961 127.534 120.570 0.006 0.000 2.517 258 I HA 0.184 4.367 4.170 0.022 0.000 0.285 258 I C -1.871 174.239 176.117 -0.012 0.000 1.106 258 I CA -1.939 59.370 61.300 0.016 0.000 1.402 258 I CB 0.423 38.448 38.000 0.042 0.000 1.399 258 I HN 0.516 nan 8.210 nan 0.000 0.535 259 P HA 0.211 nan 4.420 nan 0.000 0.280 259 P C 0.330 177.614 177.300 -0.026 0.000 1.244 259 P CA -0.311 62.611 63.100 -0.295 0.000 0.784 259 P CB 1.081 32.154 31.700 -1.045 0.000 0.913 260 T N -1.669 112.910 114.554 0.041 0.000 2.992 260 T HA 0.192 4.555 4.350 0.022 0.000 0.255 260 T C 0.411 175.255 174.700 0.240 0.000 0.938 260 T CA -0.165 62.098 62.100 0.271 0.000 0.895 260 T CB -0.010 69.031 68.868 0.288 0.000 1.221 260 T HN 0.136 nan 8.240 nan 0.000 0.512 261 K N 1.771 122.259 120.400 0.146 0.000 2.258 261 K HA 0.635 4.968 4.320 0.022 0.000 0.284 261 K C 0.153 176.856 176.600 0.172 0.000 1.051 261 K CA -0.092 56.305 56.287 0.184 0.000 0.923 261 K CB 1.210 33.801 32.500 0.153 0.000 1.046 261 K HN 0.529 nan 8.250 nan 0.000 0.474 262 G N 1.915 110.761 108.800 0.078 0.000 2.320 262 G HA2 0.066 4.039 3.960 0.022 0.000 0.297 262 G HA3 0.066 4.039 3.960 0.022 0.000 0.297 262 G C -1.763 172.877 174.900 -0.434 0.000 1.344 262 G CA -0.870 44.129 45.100 -0.169 0.000 0.851 262 G HN 0.530 nan 8.290 nan 0.000 0.567 263 N N -0.377 117.712 118.700 -1.019 0.000 2.455 263 N HA 0.544 5.297 4.740 0.022 0.000 0.278 263 N C -1.266 173.261 175.510 -1.638 0.000 1.291 263 N CA -0.601 51.763 53.050 -1.145 0.000 0.780 263 N CB 2.707 40.619 38.487 -0.957 0.000 1.520 263 N HN 0.682 nan 8.380 nan 0.000 0.486 264 Q N 1.022 120.220 119.800 -1.003 0.000 2.356 264 Q HA 0.440 4.793 4.340 0.022 0.000 0.270 264 Q C -1.841 173.946 176.000 -0.355 0.000 1.058 264 Q CA -0.645 54.713 55.803 -0.742 0.000 0.802 264 Q CB 1.905 30.391 28.738 -0.420 0.000 1.303 264 Q HN 0.545 nan 8.270 nan 0.000 0.444 265 F N 3.364 123.099 119.950 -0.358 0.000 2.482 265 F HA 0.575 5.115 4.527 0.022 0.000 0.331 265 F C -1.276 174.449 175.800 -0.125 0.000 1.115 265 F CA -0.801 57.096 58.000 -0.172 0.000 0.955 265 F CB 1.362 40.192 39.000 -0.283 0.000 1.136 265 F HN 0.539 nan 8.300 nan 0.000 0.452 266 R N 5.221 125.235 120.500 -0.811 0.000 2.387 266 R HA 0.762 5.115 4.340 0.022 0.000 0.314 266 R C -1.007 174.637 176.300 -1.094 0.000 0.958 266 R CA -0.770 54.831 56.100 -0.831 0.000 0.846 266 R CB 1.338 31.418 30.300 -0.367 0.000 1.147 266 R HN 0.929 nan 8.270 nan 0.000 0.447 267 A N 3.290 125.519 122.820 -0.984 0.000 2.511 267 A HA 0.317 4.650 4.320 0.022 0.000 0.242 267 A C 1.232 178.749 177.584 -0.112 0.000 1.069 267 A CA 0.475 52.287 52.037 -0.375 0.000 0.763 267 A CB 0.568 19.555 19.000 -0.021 0.000 1.001 267 A HN 1.026 nan 8.150 nan 0.000 0.498 268 A N 1.843 124.731 122.820 0.113 0.000 1.978 268 A HA 0.074 4.407 4.320 0.022 0.000 0.220 268 A C 0.556 178.250 177.584 0.185 0.000 1.170 268 A CA 1.538 53.658 52.037 0.139 0.000 0.636 268 A CB -0.213 18.905 19.000 0.197 0.000 0.810 268 A HN 1.193 nan 8.150 nan 0.000 0.448 269 W N -3.314 117.961 121.300 -0.041 0.000 3.372 269 W HA 0.454 5.127 4.660 0.022 0.000 0.315 269 W C 0.426 176.750 176.519 -0.324 0.000 1.223 269 W CA 0.206 57.477 57.345 -0.124 0.000 1.202 269 W CB 1.093 30.532 29.460 -0.035 0.000 1.367 269 W HN 0.681 nan 8.180 nan 0.000 0.531 270 G N 1.502 109.401 108.800 -1.502 0.000 2.480 270 G HA2 0.208 4.181 3.960 0.022 0.000 0.193 270 G HA3 0.208 4.181 3.960 0.022 0.000 0.193 270 G C 0.987 174.563 174.900 -2.207 0.000 1.004 270 G CA 0.593 44.403 45.100 -2.149 0.000 0.696 270 G HN 2.147 nan 8.290 nan 0.000 0.478 271 G N -0.114 107.851 108.800 -1.391 0.000 2.176 271 G HA2 -0.235 3.738 3.960 0.022 0.000 0.253 271 G HA3 -0.235 3.738 3.960 0.022 0.000 0.253 271 G C 0.295 174.882 174.900 -0.523 0.000 0.979 271 G CA 0.860 45.420 45.100 -0.899 0.000 0.641 271 G HN 1.356 nan 8.290 nan 0.000 0.530 272 H N 0.562 119.486 119.070 -0.243 0.000 2.679 272 H HA 0.573 5.142 4.556 0.021 0.000 0.369 272 H C 0.798 176.013 175.328 -0.188 0.000 1.178 272 H CA 0.667 56.667 56.048 -0.081 0.000 1.419 272 H CB 1.278 31.052 29.762 0.020 0.000 1.458 272 H HN 0.892 nan 8.280 nan 0.000 0.605 273 G N -0.712 108.111 108.800 0.038 0.000 2.667 273 G HA2 0.410 4.383 3.960 0.022 0.000 0.294 273 G HA3 0.410 4.383 3.960 0.022 0.000 0.294 273 G C -1.357 173.577 174.900 0.058 0.000 1.467 273 G CA -0.433 44.611 45.100 -0.093 0.000 0.852 273 G HN 0.634 nan 8.290 nan 0.000 0.521 274 S N -1.303 114.425 115.700 0.047 0.000 2.556 274 S HA 0.894 5.377 4.470 0.022 0.000 0.271 274 S C -0.255 174.216 174.600 -0.214 0.000 1.135 274 S CA 0.142 58.326 58.200 -0.027 0.000 0.858 274 S CB 1.798 65.022 63.200 0.040 0.000 1.114 274 S HN 1.863 nan 8.310 nan 0.000 0.468 275 G N 1.530 109.908 108.800 -0.703 0.000 2.659 275 G HA2 0.771 4.745 3.960 0.022 0.000 0.296 275 G HA3 0.771 4.745 3.960 0.022 0.000 0.296 275 G C -1.744 172.819 174.900 -0.560 0.000 1.369 275 G CA -0.652 43.952 45.100 -0.826 0.000 0.937 275 G HN 0.937 nan 8.290 nan 0.000 0.485 276 W N 0.164 121.115 121.300 -0.582 0.000 3.146 276 W HA 0.712 5.385 4.660 0.021 0.000 0.319 276 W C -1.925 174.335 176.519 -0.432 0.000 1.258 276 W CA -1.945 55.116 57.345 -0.473 0.000 1.189 276 W CB 0.874 30.137 29.460 -0.328 0.000 1.412 276 W HN 0.534 nan 8.180 nan 0.000 0.567 277 Y N 1.134 121.452 120.300 0.029 0.000 2.335 277 Y HA 0.588 5.151 4.550 0.022 0.000 0.323 277 Y C 0.208 176.213 175.900 0.176 0.000 1.224 277 Y CA -1.283 56.816 58.100 -0.002 0.000 1.241 277 Y CB 1.760 40.226 38.460 0.011 0.000 1.235 277 Y HN 0.189 nan 8.280 nan 0.000 0.492 278 V N 2.582 122.704 119.914 0.346 0.000 2.448 278 V HA 0.143 4.276 4.120 0.022 0.000 0.295 278 V C -0.621 175.620 176.094 0.246 0.000 1.025 278 V CA -1.118 61.390 62.300 0.347 0.000 0.859 278 V CB 1.366 33.425 31.823 0.393 0.000 0.988 278 V HN 0.897 nan 8.190 nan 0.000 0.431 279 D N 3.449 123.984 120.400 0.224 0.000 2.689 279 D HA -0.184 4.469 4.640 0.022 0.000 0.237 279 D C 0.317 176.686 176.300 0.115 0.000 1.148 279 D CA 1.040 55.136 54.000 0.158 0.000 0.656 279 D CB -0.368 40.515 40.800 0.138 0.000 1.050 279 D HN 0.852 nan 8.370 nan 0.000 0.426 280 E N -0.396 119.873 120.200 0.114 0.000 4.052 280 E HA 0.162 4.525 4.350 0.022 0.000 0.219 280 E C -1.734 174.900 176.600 0.058 0.000 1.166 280 E CA -1.036 55.385 56.400 0.036 0.000 1.338 280 E CB 0.796 30.441 29.700 -0.092 0.000 1.212 280 E HN 0.018 nan 8.360 nan 0.000 0.432 281 P HA -0.049 nan 4.420 nan 0.000 0.234 281 P C 1.248 178.591 177.300 0.072 0.000 1.167 281 P CA 0.593 63.751 63.100 0.097 0.000 0.763 281 P CB 0.382 32.144 31.700 0.102 0.000 0.835 282 G N 1.407 110.234 108.800 0.046 0.000 2.422 282 G HA2 -0.253 3.720 3.960 0.022 0.000 0.218 282 G HA3 -0.253 3.720 3.960 0.022 0.000 0.218 282 G C 1.778 176.709 174.900 0.051 0.000 1.146 282 G CA 1.198 46.319 45.100 0.037 0.000 0.769 282 G HN 0.448 nan 8.290 nan 0.000 0.547 283 S N 0.407 116.142 115.700 0.059 0.000 2.383 283 S HA -0.036 4.447 4.470 0.022 0.000 0.227 283 S C 2.246 176.945 174.600 0.166 0.000 1.026 283 S CA 1.235 59.507 58.200 0.119 0.000 0.981 283 S CB -0.317 62.978 63.200 0.159 0.000 0.818 283 S HN 0.215 nan 8.310 nan 0.000 0.472 284 L N 1.039 122.354 121.223 0.153 0.000 2.072 284 L HA 0.246 4.599 4.340 0.022 0.000 0.205 284 L C 2.240 179.152 176.870 0.071 0.000 1.079 284 L CA 1.371 56.309 54.840 0.163 0.000 0.752 284 L CB -0.952 41.156 42.059 0.082 0.000 0.906 284 L HN 0.386 nan 8.230 nan 0.000 0.436 285 L N 0.212 121.462 121.223 0.045 0.000 2.017 285 L HA -0.082 4.271 4.340 0.022 0.000 0.208 285 L C 2.415 179.278 176.870 -0.013 0.000 1.073 285 L CA 2.041 56.884 54.840 0.005 0.000 0.745 285 L CB -0.884 41.190 42.059 0.025 0.000 0.894 285 L HN 0.274 nan 8.230 nan 0.000 0.432 286 A N -1.834 121.001 122.820 0.026 0.000 2.172 286 A HA -0.015 4.318 4.320 0.022 0.000 0.216 286 A C 1.955 179.562 177.584 0.038 0.000 1.154 286 A CA 1.643 53.708 52.037 0.047 0.000 0.701 286 A CB -0.506 18.547 19.000 0.089 0.000 0.789 286 A HN 0.362 nan 8.150 nan 0.000 0.465 287 V N -1.720 118.154 119.914 -0.067 0.000 2.840 287 V HA 0.050 4.183 4.120 0.022 0.000 0.234 287 V C 2.075 177.976 176.094 -0.321 0.000 1.159 287 V CA 0.953 63.103 62.300 -0.250 0.000 1.194 287 V CB -0.248 31.201 31.823 -0.624 0.000 0.971 287 V HN 0.417 nan 8.190 nan 0.000 0.494 288 M N 0.003 119.396 119.600 -0.345 0.000 2.465 288 M HA 0.370 4.863 4.480 0.022 0.000 0.249 288 M C 1.061 176.800 176.300 -0.936 0.000 1.130 288 M CA 1.010 55.961 55.300 -0.582 0.000 1.067 288 M CB -0.224 32.250 32.600 -0.210 0.000 1.394 288 M HN 0.544 nan 8.290 nan 0.000 0.483 289 G N 1.737 110.227 108.800 -0.517 0.000 2.829 289 G HA2 -0.171 3.802 3.960 0.022 0.000 0.628 289 G HA3 -0.171 3.802 3.960 0.022 0.000 0.628 289 G C -2.170 172.650 174.900 -0.134 0.000 1.412 289 G CA -0.468 44.465 45.100 -0.278 0.000 0.864 289 G HN 0.127 nan 8.290 nan 0.000 0.544 290 P HA -0.076 nan 4.420 nan 0.000 0.216 290 P C 1.579 178.889 177.300 0.015 0.000 1.153 290 P CA 1.739 64.840 63.100 0.003 0.000 0.848 290 P CB 0.007 31.719 31.700 0.021 0.000 0.787 291 K N -0.336 120.068 120.400 0.006 0.000 2.057 291 K HA -0.051 4.282 4.320 0.022 0.000 0.207 291 K C 2.145 178.759 176.600 0.022 0.000 1.049 291 K CA 1.161 57.461 56.287 0.021 0.000 0.931 291 K CB -0.595 31.913 32.500 0.013 0.000 0.714 291 K HN 0.004 nan 8.250 nan 0.000 0.440 292 V N 1.054 120.928 119.914 -0.067 0.000 2.407 292 V HA -0.185 3.948 4.120 0.022 0.000 0.245 292 V C 2.064 178.224 176.094 0.110 0.000 1.041 292 V CA 1.901 64.145 62.300 -0.093 0.000 1.040 292 V CB -0.502 31.088 31.823 -0.388 0.000 0.671 292 V HN 0.367 nan 8.190 nan 0.000 0.455 293 T N -0.486 114.106 114.554 0.064 0.000 2.699 293 T HA -0.265 4.098 4.350 0.022 0.000 0.268 293 T C 1.948 176.764 174.700 0.193 0.000 1.036 293 T CA 1.465 63.645 62.100 0.133 0.000 1.147 293 T CB -0.254 68.658 68.868 0.074 0.000 0.862 293 T HN 0.401 nan 8.240 nan 0.000 0.446 294 Q N -0.188 119.704 119.800 0.153 0.000 2.079 294 Q HA -0.066 4.287 4.340 0.022 0.000 0.200 294 Q C 2.092 178.204 176.000 0.187 0.000 0.974 294 Q CA 1.280 57.170 55.803 0.145 0.000 0.840 294 Q CB -0.475 28.330 28.738 0.111 0.000 0.898 294 Q HN 0.673 nan 8.270 nan 0.000 0.430 295 Y N -0.192 120.178 120.300 0.117 0.000 2.274 295 Y HA -0.237 4.326 4.550 0.022 0.000 0.290 295 Y C 1.971 177.994 175.900 0.206 0.000 1.145 295 Y CA 1.380 59.566 58.100 0.143 0.000 1.203 295 Y CB -0.175 38.375 38.460 0.150 0.000 0.984 295 Y HN 0.256 nan 8.280 nan 0.000 0.533 296 W N 0.464 121.837 121.300 0.122 0.000 2.523 296 W HA -0.112 4.561 4.660 0.023 0.000 0.278 296 W C 1.723 178.242 176.519 0.000 0.000 1.236 296 W CA 2.126 59.514 57.345 0.072 0.000 1.306 296 W CB -0.077 29.467 29.460 0.141 0.000 1.101 296 W HN 0.276 nan 8.180 nan 0.000 0.577 297 T N -2.905 111.733 114.554 0.140 0.000 2.999 297 T HA 0.144 4.507 4.350 0.022 0.000 0.247 297 T C 0.301 174.996 174.700 -0.009 0.000 1.012 297 T CA 0.197 62.333 62.100 0.061 0.000 1.048 297 T CB 0.525 69.488 68.868 0.159 0.000 1.020 297 T HN -0.242 nan 8.240 nan 0.000 0.478 298 E N 0.625 120.825 120.200 -0.000 0.000 2.317 298 E HA 0.633 4.996 4.350 0.022 0.000 0.270 298 E C 0.116 176.694 176.600 -0.037 0.000 0.885 298 E CA -0.212 56.180 56.400 -0.014 0.000 0.760 298 E CB 1.951 31.663 29.700 0.019 0.000 1.227 298 E HN 0.613 nan 8.360 nan 0.000 0.434 299 G N 2.163 110.937 108.800 -0.044 0.000 2.462 299 G HA2 -0.135 3.838 3.960 0.022 0.000 0.685 299 G HA3 -0.135 3.838 3.960 0.022 0.000 0.685 299 G C -2.388 172.467 174.900 -0.075 0.000 1.295 299 G CA -0.617 44.457 45.100 -0.044 0.000 0.941 299 G HN 0.357 nan 8.290 nan 0.000 0.554 300 P HA 0.020 nan 4.420 nan 0.000 0.216 300 P C 2.173 179.411 177.300 -0.104 0.000 1.150 300 P CA 2.913 65.977 63.100 -0.061 0.000 0.837 300 P CB -0.004 31.680 31.700 -0.028 0.000 0.786 301 A N 0.019 122.747 122.820 -0.154 0.000 1.897 301 A HA -0.004 4.329 4.320 0.022 0.000 0.215 301 A C 2.317 179.705 177.584 -0.326 0.000 1.181 301 A CA 1.798 53.685 52.037 -0.250 0.000 0.620 301 A CB -1.538 17.215 19.000 -0.412 0.000 0.821 301 A HN 0.183 nan 8.150 nan 0.000 0.443 302 A N -0.289 122.325 122.820 -0.342 0.000 2.015 302 A HA -0.122 4.211 4.320 0.022 0.000 0.219 302 A C 1.877 179.319 177.584 -0.237 0.000 1.163 302 A CA 1.591 53.432 52.037 -0.327 0.000 0.646 302 A CB -0.378 18.467 19.000 -0.258 0.000 0.806 302 A HN 0.646 nan 8.150 nan 0.000 0.448 303 E N -0.940 119.156 120.200 -0.172 0.000 2.112 303 E HA -0.073 4.290 4.350 0.022 0.000 0.190 303 E C 1.842 178.369 176.600 -0.122 0.000 0.979 303 E CA 0.792 57.116 56.400 -0.127 0.000 0.814 303 E CB -0.161 29.485 29.700 -0.090 0.000 0.762 303 E HN 0.483 nan 8.360 nan 0.000 0.460 304 L N 0.943 122.091 121.223 -0.124 0.000 2.191 304 L HA -0.075 4.278 4.340 0.022 0.000 0.212 304 L C 2.045 178.843 176.870 -0.121 0.000 1.103 304 L CA 1.593 56.370 54.840 -0.104 0.000 0.769 304 L CB -0.406 41.600 42.059 -0.088 0.000 0.908 304 L HN 0.020 nan 8.230 nan 0.000 0.438 305 A N -0.802 121.915 122.820 -0.172 0.000 1.855 305 A HA -0.225 4.108 4.320 0.022 0.000 0.215 305 A C 2.331 179.811 177.584 -0.173 0.000 1.191 305 A CA 1.581 53.500 52.037 -0.197 0.000 0.613 305 A CB -0.692 18.120 19.000 -0.314 0.000 0.829 305 A HN 0.542 nan 8.150 nan 0.000 0.442 306 E N -1.135 118.959 120.200 -0.178 0.000 2.268 306 E HA -0.217 4.146 4.350 0.022 0.000 0.195 306 E C 2.109 178.647 176.600 -0.103 0.000 0.995 306 E CA 1.026 57.338 56.400 -0.147 0.000 0.836 306 E CB -0.001 29.615 29.700 -0.141 0.000 0.763 306 E HN 0.610 nan 8.360 nan 0.000 0.491 307 Q N 0.422 120.169 119.800 -0.090 0.000 2.049 307 Q HA -0.041 4.312 4.340 0.022 0.000 0.198 307 Q C 1.906 177.881 176.000 -0.042 0.000 0.971 307 Q CA 1.414 57.180 55.803 -0.062 0.000 0.833 307 Q CB 0.123 28.825 28.738 -0.060 0.000 0.896 307 Q HN 0.126 nan 8.270 nan 0.000 0.434 308 R N -0.681 119.790 120.500 -0.048 0.000 2.115 308 R HA 0.009 4.362 4.340 0.022 0.000 0.230 308 R C 1.348 177.673 176.300 0.040 0.000 1.111 308 R CA 0.920 57.008 56.100 -0.021 0.000 0.976 308 R CB -0.048 30.226 30.300 -0.044 0.000 0.870 308 R HN 0.245 nan 8.270 nan 0.000 0.445 309 L N -0.284 120.925 121.223 -0.023 0.000 2.653 309 L HA 0.187 4.540 4.340 0.022 0.000 0.231 309 L C 1.917 178.714 176.870 -0.121 0.000 1.153 309 L CA -0.272 54.527 54.840 -0.069 0.000 0.933 309 L CB 0.455 42.430 42.059 -0.140 0.000 1.175 309 L HN 0.244 nan 8.230 nan 0.000 0.473 310 G N 0.093 108.869 108.800 -0.040 0.000 2.422 310 G HA2 -0.267 3.706 3.960 0.022 0.000 0.218 310 G HA3 -0.267 3.706 3.960 0.022 0.000 0.218 310 G C 1.505 176.367 174.900 -0.064 0.000 1.140 310 G CA 0.737 45.801 45.100 -0.059 0.000 0.775 310 G HN 0.612 nan 8.290 nan 0.000 0.545 311 H N 0.984 120.002 119.070 -0.087 0.000 2.489 311 H HA -0.083 4.486 4.556 0.022 0.000 0.293 311 H C 2.135 177.409 175.328 -0.089 0.000 1.066 311 H CA 1.795 57.796 56.048 -0.078 0.000 1.305 311 H CB -0.941 28.779 29.762 -0.069 0.000 1.386 311 H HN 0.421 nan 8.280 nan 0.000 0.551 312 T N -3.250 110.884 114.554 -0.700 0.000 3.043 312 T HA 0.201 4.564 4.350 0.022 0.000 0.263 312 T C 1.855 176.371 174.700 -0.306 0.000 1.094 312 T CA 1.040 62.816 62.100 -0.540 0.000 1.127 312 T CB -0.533 67.978 68.868 -0.593 0.000 0.905 312 T HN 0.631 nan 8.240 nan 0.000 0.490 313 G N 1.400 110.052 108.800 -0.246 0.000 2.143 313 G HA2 -0.238 3.735 3.960 0.022 0.000 0.249 313 G HA3 -0.238 3.735 3.960 0.022 0.000 0.249 313 G C 0.005 174.769 174.900 -0.227 0.000 0.981 313 G CA 0.252 45.240 45.100 -0.188 0.000 0.665 313 G HN 0.585 nan 8.290 nan 0.000 0.528 314 M N 1.642 121.093 119.600 -0.250 0.000 2.180 314 M HA 0.315 4.808 4.480 0.022 0.000 0.358 314 M C -1.918 174.277 176.300 -0.175 0.000 1.233 314 M CA -1.711 53.440 55.300 -0.250 0.000 1.114 314 M CB 1.165 33.647 32.600 -0.196 0.000 1.594 314 M HN -0.063 nan 8.290 nan 0.000 0.467 315 P HA 0.031 nan 4.420 nan 0.000 0.252 315 P C 0.592 177.905 177.300 0.022 0.000 1.727 315 P CA 0.057 63.126 63.100 -0.052 0.000 1.134 315 P CB 0.244 31.932 31.700 -0.019 0.000 1.876 316 V N 4.678 124.559 119.914 -0.055 0.000 2.427 316 V HA -0.213 3.920 4.120 0.022 0.000 0.248 316 V C 2.215 178.275 176.094 -0.057 0.000 1.051 316 V CA 1.591 63.849 62.300 -0.070 0.000 1.048 316 V CB -0.516 31.191 31.823 -0.193 0.000 0.666 316 V HN 0.310 nan 8.190 nan 0.000 0.456 317 R N -0.552 119.883 120.500 -0.109 0.000 2.293 317 R HA -0.009 4.344 4.340 0.022 0.000 0.219 317 R C 2.118 178.484 176.300 0.110 0.000 1.091 317 R CA 1.025 57.073 56.100 -0.087 0.000 1.004 317 R CB -0.150 30.092 30.300 -0.096 0.000 0.865 317 R HN 0.497 nan 8.270 nan 0.000 0.469 318 R N -0.818 119.776 120.500 0.156 0.000 2.365 318 R HA 0.229 4.582 4.340 0.022 0.000 0.223 318 R C 0.065 176.546 176.300 0.301 0.000 0.899 318 R CA -0.045 56.185 56.100 0.217 0.000 1.059 318 R CB 0.495 30.908 30.300 0.189 0.000 1.086 318 R HN 0.057 nan 8.270 nan 0.000 0.522 319 M N 1.909 121.708 119.600 0.331 0.000 2.120 319 M HA 0.207 4.700 4.480 0.022 0.000 0.354 319 M C -0.465 176.037 176.300 0.335 0.000 1.287 319 M CA -0.459 55.039 55.300 0.329 0.000 1.103 319 M CB 1.579 34.273 32.600 0.157 0.000 1.623 319 M HN -0.165 nan 8.290 nan 0.000 0.471 320 V N -0.140 119.916 119.914 0.237 0.000 3.078 320 V HA 0.964 5.097 4.120 0.022 0.000 0.311 320 V C 0.434 176.546 176.094 0.030 0.000 1.138 320 V CA -0.408 61.933 62.300 0.069 0.000 1.007 320 V CB 1.370 33.267 31.823 0.125 0.000 1.045 320 V HN 1.039 nan 8.190 nan 0.000 0.432 321 G N 0.977 109.656 108.800 -0.201 0.000 2.273 321 G HA2 -0.273 3.700 3.960 0.022 0.000 0.280 321 G HA3 -0.273 3.700 3.960 0.022 0.000 0.280 321 G C 0.115 174.851 174.900 -0.274 0.000 1.047 321 G CA 0.867 45.843 45.100 -0.207 0.000 0.869 321 G HN 1.331 nan 8.290 nan 0.000 0.502 322 Q N 0.123 119.717 119.800 -0.343 0.000 2.314 322 Q HA 0.487 4.840 4.340 0.022 0.000 0.258 322 Q C 0.527 176.429 176.000 -0.164 0.000 0.954 322 Q CA -0.403 55.281 55.803 -0.199 0.000 0.890 322 Q CB 0.357 29.039 28.738 -0.093 0.000 1.210 322 Q HN 0.838 nan 8.270 nan 0.000 0.410 323 H N 2.317 121.340 119.070 -0.079 0.000 2.622 323 H HA 0.735 5.304 4.556 0.022 0.000 0.363 323 H C -1.116 174.212 175.328 0.001 0.000 1.151 323 H CA -1.075 54.951 56.048 -0.037 0.000 1.184 323 H CB 1.503 31.201 29.762 -0.107 0.000 1.643 323 H HN 0.611 nan 8.280 nan 0.000 0.531 324 M N 1.739 121.383 119.600 0.073 0.000 2.465 324 M HA 0.447 4.940 4.480 0.022 0.000 0.284 324 M C -1.741 174.443 176.300 -0.194 0.000 1.212 324 M CA -0.289 54.922 55.300 -0.148 0.000 0.910 324 M CB 2.618 34.957 32.600 -0.435 0.000 1.725 324 M HN 0.878 nan 8.290 nan 0.000 0.477 325 T N 4.466 119.000 114.554 -0.034 0.000 2.841 325 T HA 0.546 4.909 4.350 0.022 0.000 0.285 325 T C -0.800 174.001 174.700 0.168 0.000 0.991 325 T CA -0.524 61.619 62.100 0.072 0.000 0.966 325 T CB 1.116 70.120 68.868 0.227 0.000 0.962 325 T HN 0.400 nan 8.240 nan 0.000 0.438 326 I N 3.766 124.480 120.570 0.241 0.000 2.301 326 I HA 0.285 4.468 4.170 0.022 0.000 0.292 326 I C 0.335 176.808 176.117 0.594 0.000 1.046 326 I CA -1.051 60.520 61.300 0.451 0.000 1.282 326 I CB -0.001 38.245 38.000 0.409 0.000 1.409 326 I HN 0.633 nan 8.210 nan 0.000 0.484 327 F N 10.292 130.578 119.950 0.560 0.000 2.629 327 F HA 0.083 4.624 4.527 0.023 0.000 0.377 327 F C -1.250 174.820 175.800 0.450 0.000 1.101 327 F CA -0.513 57.686 58.000 0.332 0.000 1.301 327 F CB 0.634 39.637 39.000 0.006 0.000 1.062 327 F HN 0.394 nan 8.300 nan 0.000 0.583 328 P HA 0.032 nan 4.420 nan 0.000 0.232 328 P C 0.436 177.682 177.300 -0.089 0.000 1.170 328 P CA 1.102 63.642 63.100 -0.933 0.000 0.824 328 P CB 0.318 31.154 31.700 -1.441 0.000 0.896 329 T N -5.171 109.442 114.554 0.099 0.000 3.209 329 T HA 0.166 4.529 4.350 0.022 0.000 0.295 329 T C 0.179 174.997 174.700 0.195 0.000 0.977 329 T CA -0.299 61.995 62.100 0.324 0.000 0.922 329 T CB -1.394 67.630 68.868 0.260 0.000 1.152 329 T HN 0.021 nan 8.240 nan 0.000 0.527 330 C N 3.160 122.588 119.300 0.212 0.000 2.256 330 C HA 0.761 5.234 4.460 0.022 0.000 0.333 330 C C -0.021 175.068 174.990 0.164 0.000 1.183 330 C CA -0.138 58.986 59.018 0.177 0.000 1.692 330 C CB -1.608 26.358 27.740 0.377 0.000 2.274 330 C HN 0.568 nan 8.230 nan 0.000 0.509 331 S N 5.309 120.995 115.700 -0.023 0.000 2.500 331 S HA 0.897 5.380 4.470 0.022 0.000 0.301 331 S C -0.799 173.770 174.600 -0.051 0.000 1.092 331 S CA -0.381 57.764 58.200 -0.093 0.000 1.030 331 S CB 1.133 64.287 63.200 -0.077 0.000 1.031 331 S HN 0.772 nan 8.310 nan 0.000 0.483 332 F N -0.197 119.812 119.950 0.099 0.000 2.643 332 F HA 0.739 5.278 4.527 0.021 0.000 0.314 332 F C -1.500 174.427 175.800 0.211 0.000 1.096 332 F CA -1.478 56.565 58.000 0.071 0.000 0.953 332 F CB 1.004 40.006 39.000 0.003 0.000 1.345 332 F HN 0.257 nan 8.300 nan 0.000 0.468 333 L N 2.074 123.489 121.223 0.320 0.000 2.408 333 L HA 0.390 4.743 4.340 0.022 0.000 0.257 333 L C -2.101 174.791 176.870 0.036 0.000 1.053 333 L CA -1.594 53.324 54.840 0.131 0.000 0.922 333 L CB 1.382 43.485 42.059 0.073 0.000 1.261 333 L HN 0.395 nan 8.230 nan 0.000 0.458 334 P HA -0.160 nan 4.420 nan 0.000 0.216 334 P C 1.356 178.555 177.300 -0.169 0.000 1.150 334 P CA 1.412 64.567 63.100 0.092 0.000 0.843 334 P CB 0.174 31.995 31.700 0.201 0.000 0.787 335 T N -1.979 112.251 114.554 -0.540 0.000 2.904 335 T HA -0.044 4.319 4.350 0.022 0.000 0.267 335 T C 1.329 175.678 174.700 -0.586 0.000 1.059 335 T CA 1.145 62.601 62.100 -1.073 0.000 1.137 335 T CB -0.867 67.305 68.868 -1.159 0.000 0.879 335 T HN 0.179 nan 8.240 nan 0.000 0.467 336 F N 0.816 120.695 119.950 -0.118 0.000 2.746 336 F HA 0.293 4.833 4.527 0.022 0.000 0.297 336 F C 0.772 176.650 175.800 0.130 0.000 1.113 336 F CA -0.690 57.360 58.000 0.083 0.000 1.367 336 F CB -0.241 38.812 39.000 0.089 0.000 1.111 336 F HN -0.013 nan 8.300 nan 0.000 0.590 337 N N 1.155 119.925 118.700 0.116 0.000 2.747 337 N HA -0.255 4.498 4.740 0.022 0.000 0.249 337 N C -0.579 174.940 175.510 0.014 0.000 1.107 337 N CA 0.384 53.424 53.050 -0.016 0.000 0.707 337 N CB -1.879 36.442 38.487 -0.276 0.000 1.054 337 N HN 0.376 nan 8.380 nan 0.000 0.555 338 N N 0.649 119.392 118.700 0.071 0.000 2.419 338 N HA 0.399 5.152 4.740 0.022 0.000 0.264 338 N C -0.811 174.668 175.510 -0.052 0.000 1.031 338 N CA -0.139 52.920 53.050 0.015 0.000 0.951 338 N CB 0.593 39.048 38.487 -0.054 0.000 1.101 338 N HN 0.080 nan 8.380 nan 0.000 0.488 339 I N 3.410 123.825 120.570 -0.260 0.000 2.569 339 I HA 0.480 4.663 4.170 0.022 0.000 0.296 339 I C 0.009 175.840 176.117 -0.477 0.000 1.028 339 I CA -0.643 60.417 61.300 -0.400 0.000 1.082 339 I CB 1.780 39.305 38.000 -0.792 0.000 1.264 339 I HN 0.482 nan 8.210 nan 0.000 0.429 340 R N 5.723 125.962 120.500 -0.435 0.000 2.739 340 R HA 0.727 5.080 4.340 0.022 0.000 0.271 340 R C -1.900 173.998 176.300 -0.670 0.000 1.010 340 R CA -0.683 55.096 56.100 -0.536 0.000 0.897 340 R CB 1.450 31.292 30.300 -0.763 0.000 1.236 340 R HN 0.536 nan 8.270 nan 0.000 0.466 341 I N 0.928 121.137 120.570 -0.601 0.000 2.406 341 I HA 0.388 4.571 4.170 0.022 0.000 0.290 341 I C -0.803 174.832 176.117 -0.805 0.000 0.999 341 I CA -0.848 60.064 61.300 -0.647 0.000 1.124 341 I CB 1.499 39.221 38.000 -0.463 0.000 1.289 341 I HN 0.462 nan 8.210 nan 0.000 0.441 342 W N 4.971 126.090 121.300 -0.301 0.000 2.357 342 W HA 0.349 5.020 4.660 0.018 0.000 0.317 342 W C 0.086 176.409 176.519 -0.327 0.000 1.101 342 W CA -0.610 56.583 57.345 -0.254 0.000 1.380 342 W CB 0.051 29.472 29.460 -0.065 0.000 1.266 342 W HN 0.347 nan 8.180 nan 0.000 0.419 343 H N 4.578 123.595 119.070 -0.088 0.000 2.723 343 H HA 0.190 4.758 4.556 0.020 0.000 0.294 343 H C -1.968 173.237 175.328 -0.205 0.000 1.079 343 H CA -2.477 53.398 56.048 -0.288 0.000 1.411 343 H CB 0.552 29.997 29.762 -0.529 0.000 1.439 343 H HN 0.110 nan 8.280 nan 0.000 0.474 344 P HA 0.153 nan 4.420 nan 0.000 0.275 344 P C 0.138 177.398 177.300 -0.067 0.000 1.227 344 P CA -0.509 62.531 63.100 -0.100 0.000 0.781 344 P CB 1.255 32.755 31.700 -0.333 0.000 0.906 345 R N 1.952 122.434 120.500 -0.031 0.000 2.701 345 R HA 0.486 4.839 4.340 0.022 0.000 0.281 345 R C 0.519 176.700 176.300 -0.199 0.000 1.367 345 R CA -0.224 55.827 56.100 -0.082 0.000 1.510 345 R CB 0.310 30.573 30.300 -0.062 0.000 1.306 345 R HN 0.942 nan 8.270 nan 0.000 0.682 346 G N 1.810 110.285 108.800 -0.542 0.000 2.661 346 G HA2 -0.186 3.787 3.960 0.022 0.000 0.685 346 G HA3 -0.186 3.787 3.960 0.022 0.000 0.685 346 G C -2.119 172.209 174.900 -0.953 0.000 1.298 346 G CA -0.754 43.709 45.100 -1.062 0.000 0.855 346 G HN 0.043 nan 8.290 nan 0.000 0.560 347 P HA 0.009 nan 4.420 nan 0.000 0.226 347 P C 0.758 178.036 177.300 -0.037 0.000 1.153 347 P CA 1.100 64.103 63.100 -0.162 0.000 0.777 347 P CB 0.083 31.772 31.700 -0.019 0.000 0.794 348 N N -0.281 118.377 118.700 -0.070 0.000 2.235 348 N HA 0.114 4.867 4.740 0.022 0.000 0.231 348 N C -0.053 175.467 175.510 0.016 0.000 1.177 348 N CA 0.150 53.202 53.050 0.003 0.000 0.874 348 N CB 1.373 39.863 38.487 0.006 0.000 1.097 348 N HN 0.338 nan 8.380 nan 0.000 0.518 349 E N 0.968 121.170 120.200 0.004 0.000 2.363 349 E HA 0.390 4.753 4.350 0.022 0.000 0.281 349 E C -1.418 175.216 176.600 0.057 0.000 0.953 349 E CA -0.605 55.816 56.400 0.036 0.000 0.778 349 E CB 1.945 31.653 29.700 0.014 0.000 1.220 349 E HN 0.121 nan 8.360 nan 0.000 0.431 350 I N -0.998 119.629 120.570 0.096 0.000 3.145 350 I HA 0.630 4.813 4.170 0.022 0.000 0.313 350 I C -0.794 175.393 176.117 0.116 0.000 1.122 350 I CA -0.910 60.458 61.300 0.114 0.000 0.987 350 I CB 2.257 40.353 38.000 0.160 0.000 1.236 350 I HN 0.336 nan 8.210 nan 0.000 0.453 351 E N 1.887 122.156 120.200 0.115 0.000 2.199 351 E HA 0.520 4.883 4.350 0.022 0.000 0.269 351 E C -1.407 175.258 176.600 0.108 0.000 0.899 351 E CA -0.972 55.517 56.400 0.150 0.000 0.772 351 E CB 2.985 32.840 29.700 0.259 0.000 1.155 351 E HN 0.425 nan 8.360 nan 0.000 0.408 352 V N 3.129 122.986 119.914 -0.096 0.000 2.350 352 V HA 0.198 4.331 4.120 0.022 0.000 0.276 352 V C -0.998 174.983 176.094 -0.189 0.000 1.028 352 V CA -0.675 61.402 62.300 -0.372 0.000 0.860 352 V CB 0.089 31.260 31.823 -1.087 0.000 0.990 352 V HN 0.605 nan 8.190 nan 0.000 0.453 353 W N 3.931 124.977 121.300 -0.422 0.000 2.299 353 W HA 0.759 5.429 4.660 0.015 0.000 0.319 353 W C 0.151 176.580 176.519 -0.150 0.000 1.008 353 W CA -0.834 56.392 57.345 -0.199 0.000 1.384 353 W CB 1.494 30.892 29.460 -0.103 0.000 1.220 353 W HN 0.623 nan 8.180 nan 0.000 0.402 354 A N 5.091 127.988 122.820 0.129 0.000 2.342 354 A HA 0.946 5.279 4.320 0.022 0.000 0.323 354 A C -1.172 176.614 177.584 0.336 0.000 1.125 354 A CA -0.527 51.602 52.037 0.153 0.000 0.785 354 A CB 0.879 19.977 19.000 0.164 0.000 1.221 354 A HN 0.542 nan 8.150 nan 0.000 0.463 355 F N -0.638 119.372 119.950 0.101 0.000 2.706 355 F HA 0.901 5.441 4.527 0.020 0.000 0.328 355 F C -0.275 175.593 175.800 0.113 0.000 1.123 355 F CA -0.883 57.195 58.000 0.129 0.000 0.978 355 F CB 1.541 40.652 39.000 0.185 0.000 1.404 355 F HN 0.345 nan 8.300 nan 0.000 0.497 356 T N 2.245 116.916 114.554 0.195 0.000 2.861 356 T HA 0.600 4.963 4.350 0.022 0.000 0.287 356 T C -0.728 173.994 174.700 0.037 0.000 1.003 356 T CA -0.568 61.568 62.100 0.060 0.000 0.977 356 T CB 1.624 70.566 68.868 0.123 0.000 0.996 356 T HN 0.524 nan 8.240 nan 0.000 0.448 357 L N 2.946 124.120 121.223 -0.082 0.000 2.344 357 L HA 0.897 5.250 4.340 0.022 0.000 0.272 357 L C -0.212 176.521 176.870 -0.227 0.000 1.035 357 L CA -1.116 53.642 54.840 -0.137 0.000 0.807 357 L CB 1.617 43.596 42.059 -0.133 0.000 1.237 357 L HN 0.462 nan 8.230 nan 0.000 0.442 358 V N -2.693 117.103 119.914 -0.196 0.000 3.114 358 V HA 0.482 4.615 4.120 0.022 0.000 0.308 358 V C -1.009 175.031 176.094 -0.090 0.000 1.168 358 V CA -1.146 61.033 62.300 -0.202 0.000 1.015 358 V CB 2.008 33.768 31.823 -0.105 0.000 1.050 358 V HN 0.514 nan 8.190 nan 0.000 0.433 359 D N 1.388 121.781 120.400 -0.012 0.000 2.424 359 D HA 0.408 5.061 4.640 0.022 0.000 0.244 359 D C 1.212 177.530 176.300 0.031 0.000 1.134 359 D CA 0.767 54.799 54.000 0.053 0.000 0.881 359 D CB 1.931 42.831 40.800 0.167 0.000 1.191 359 D HN 0.919 nan 8.370 nan 0.000 0.445 360 A N 3.167 126.002 122.820 0.024 0.000 1.908 360 A HA -0.227 4.106 4.320 0.022 0.000 0.218 360 A C 1.432 179.033 177.584 0.029 0.000 1.181 360 A CA 1.791 53.837 52.037 0.015 0.000 0.627 360 A CB -0.203 18.807 19.000 0.016 0.000 0.818 360 A HN 0.634 nan 8.150 nan 0.000 0.445 361 D N -0.314 120.116 120.400 0.050 0.000 2.339 361 D HA 0.370 5.023 4.640 0.022 0.000 0.217 361 D C 0.699 177.051 176.300 0.086 0.000 1.050 361 D CA 0.396 54.431 54.000 0.059 0.000 0.856 361 D CB -0.678 40.155 40.800 0.056 0.000 0.922 361 D HN 0.407 nan 8.370 nan 0.000 0.518 362 A N 1.357 124.236 122.820 0.098 0.000 2.531 362 A HA 0.354 4.687 4.320 0.022 0.000 0.236 362 A C -2.127 175.477 177.584 0.033 0.000 1.062 362 A CA -0.819 51.272 52.037 0.089 0.000 0.760 362 A CB -0.298 18.699 19.000 -0.006 0.000 0.995 362 A HN 0.074 nan 8.150 nan 0.000 0.501 363 P HA 0.150 nan 4.420 nan 0.000 0.268 363 P C 0.903 178.205 177.300 0.002 0.000 1.208 363 P CA 0.644 63.759 63.100 0.026 0.000 0.777 363 P CB 0.608 32.333 31.700 0.042 0.000 0.875 364 A N 2.426 125.254 122.820 0.012 0.000 1.940 364 A HA -0.241 4.092 4.320 0.022 0.000 0.219 364 A C 1.909 179.497 177.584 0.007 0.000 1.176 364 A CA 1.696 53.739 52.037 0.011 0.000 0.631 364 A CB -1.073 17.935 19.000 0.013 0.000 0.814 364 A HN 0.646 nan 8.150 nan 0.000 0.446 365 E N -0.645 119.557 120.200 0.004 0.000 2.106 365 E HA -0.128 4.235 4.350 0.022 0.000 0.192 365 E C 1.779 178.370 176.600 -0.016 0.000 0.984 365 E CA 0.880 57.281 56.400 0.001 0.000 0.806 365 E CB -0.128 29.577 29.700 0.009 0.000 0.750 365 E HN 0.534 nan 8.360 nan 0.000 0.458 366 I N 1.333 121.872 120.570 -0.051 0.000 2.233 366 I HA -0.197 3.986 4.170 0.022 0.000 0.243 366 I C 2.050 178.156 176.117 -0.019 0.000 1.093 366 I CA 1.299 62.522 61.300 -0.129 0.000 1.380 366 I CB -0.742 37.045 38.000 -0.355 0.000 1.067 366 I HN 0.032 nan 8.210 nan 0.000 0.413 367 K N 0.510 120.930 120.400 0.033 0.000 2.032 367 K HA -0.261 4.072 4.320 0.022 0.000 0.209 367 K C 2.015 178.684 176.600 0.115 0.000 1.048 367 K CA 1.743 58.096 56.287 0.109 0.000 0.927 367 K CB -0.177 32.353 32.500 0.050 0.000 0.712 367 K HN 0.103 nan 8.250 nan 0.000 0.441 368 E N 1.274 121.509 120.200 0.058 0.000 2.118 368 E HA -0.201 4.162 4.350 0.022 0.000 0.195 368 E C 1.754 178.387 176.600 0.055 0.000 0.992 368 E CA 1.456 57.884 56.400 0.046 0.000 0.804 368 E CB 0.038 29.750 29.700 0.021 0.000 0.741 368 E HN 0.174 nan 8.360 nan 0.000 0.458 369 E N -0.687 119.540 120.200 0.046 0.000 2.106 369 E HA -0.151 4.212 4.350 0.022 0.000 0.192 369 E C 2.067 178.748 176.600 0.134 0.000 0.984 369 E CA 0.855 57.298 56.400 0.073 0.000 0.806 369 E CB -0.422 29.275 29.700 -0.004 0.000 0.750 369 E HN 0.513 nan 8.360 nan 0.000 0.458 370 Y N 0.921 121.288 120.300 0.112 0.000 2.200 370 Y HA -0.153 4.410 4.550 0.021 0.000 0.290 370 Y C 2.792 178.765 175.900 0.123 0.000 1.137 370 Y CA 1.381 59.555 58.100 0.124 0.000 1.163 370 Y CB -0.002 38.505 38.460 0.079 0.000 0.988 370 Y HN -0.031 nan 8.280 nan 0.000 0.518 371 R N 0.620 121.265 120.500 0.243 0.000 2.082 371 R HA -0.202 4.151 4.340 0.022 0.000 0.234 371 R C 2.293 178.652 176.300 0.099 0.000 1.136 371 R CA 1.835 58.026 56.100 0.151 0.000 0.935 371 R CB -0.194 30.165 30.300 0.098 0.000 0.842 371 R HN 0.268 nan 8.270 nan 0.000 0.430 372 R N -1.130 119.392 120.500 0.037 0.000 2.083 372 R HA -0.155 4.198 4.340 0.022 0.000 0.237 372 R C 2.271 178.496 176.300 -0.125 0.000 1.137 372 R CA 2.123 58.174 56.100 -0.081 0.000 0.951 372 R CB -0.452 29.737 30.300 -0.185 0.000 0.851 372 R HN 0.479 nan 8.270 nan 0.000 0.434 373 H N -0.294 118.779 119.070 0.005 0.000 2.428 373 H HA 0.047 4.616 4.556 0.022 0.000 0.296 373 H C 1.845 177.148 175.328 -0.042 0.000 1.062 373 H CA 1.037 57.060 56.048 -0.042 0.000 1.350 373 H CB 0.033 29.760 29.762 -0.059 0.000 1.403 373 H HN 0.235 nan 8.280 nan 0.000 0.533 374 N N 0.369 119.191 118.700 0.204 0.000 2.120 374 N HA -0.134 4.619 4.740 0.022 0.000 0.188 374 N C 1.735 177.338 175.510 0.155 0.000 1.024 374 N CA 1.258 54.470 53.050 0.270 0.000 0.852 374 N CB 0.037 38.719 38.487 0.326 0.000 1.003 374 N HN 0.306 nan 8.380 nan 0.000 0.424 375 I N 1.073 121.695 120.570 0.087 0.000 2.179 375 I HA -0.246 3.937 4.170 0.022 0.000 0.242 375 I C 2.699 178.797 176.117 -0.033 0.000 1.088 375 I CA 0.970 62.291 61.300 0.036 0.000 1.357 375 I CB -0.233 37.775 38.000 0.013 0.000 1.051 375 I HN 0.090 nan 8.210 nan 0.000 0.409 376 R N 0.811 121.267 120.500 -0.074 0.000 2.120 376 R HA -0.149 4.204 4.340 0.022 0.000 0.234 376 R C 1.795 178.008 176.300 -0.145 0.000 1.123 376 R CA 1.536 57.572 56.100 -0.107 0.000 0.975 376 R CB -0.013 30.214 30.300 -0.122 0.000 0.866 376 R HN 0.437 nan 8.270 nan 0.000 0.446 377 N N -1.093 117.440 118.700 -0.278 0.000 2.499 377 N HA -0.000 4.753 4.740 0.022 0.000 0.182 377 N C 0.390 175.554 175.510 -0.576 0.000 1.034 377 N CA 0.842 53.538 53.050 -0.590 0.000 0.882 377 N CB 0.332 37.994 38.487 -1.375 0.000 1.125 377 N HN 0.129 nan 8.380 nan 0.000 0.436 378 F N 0.648 120.665 119.950 0.112 0.000 2.729 378 F HA 0.310 4.849 4.527 0.020 0.000 0.315 378 F C 1.148 177.069 175.800 0.202 0.000 1.102 378 F CA -0.851 57.262 58.000 0.189 0.000 1.204 378 F CB -0.237 38.892 39.000 0.215 0.000 1.052 378 F HN -0.195 nan 8.300 nan 0.000 0.551 379 S N 0.257 116.050 115.700 0.156 0.000 2.652 379 S HA 0.620 5.103 4.470 0.022 0.000 0.267 379 S C 1.683 175.998 174.600 -0.476 0.000 1.201 379 S CA -0.092 58.075 58.200 -0.056 0.000 0.996 379 S CB 1.157 64.329 63.200 -0.047 0.000 1.054 379 S HN 0.121 nan 8.310 nan 0.000 0.561 380 A N 0.283 122.474 122.820 -1.048 0.000 1.978 380 A HA 0.146 4.479 4.320 0.022 0.000 0.220 380 A C 1.983 179.258 177.584 -0.515 0.000 1.170 380 A CA 1.550 52.845 52.037 -1.236 0.000 0.636 380 A CB -1.605 16.637 19.000 -1.263 0.000 0.810 380 A HN 1.151 nan 8.150 nan 0.000 0.448 381 G N -0.628 107.977 108.800 -0.325 0.000 3.042 381 G HA2 0.381 4.354 3.960 0.022 0.000 0.212 381 G HA3 0.381 4.354 3.960 0.022 0.000 0.212 381 G C 0.779 175.596 174.900 -0.137 0.000 1.166 381 G CA 0.438 45.426 45.100 -0.188 0.000 0.767 381 G HN 0.745 nan 8.290 nan 0.000 0.546 382 G N 0.262 108.985 108.800 -0.128 0.000 2.414 382 G HA2 0.270 4.243 3.960 0.022 0.000 0.236 382 G HA3 0.270 4.243 3.960 0.022 0.000 0.236 382 G C 1.325 176.191 174.900 -0.057 0.000 1.293 382 G CA 0.286 45.340 45.100 -0.077 0.000 0.869 382 G HN 0.597 nan 8.290 nan 0.000 0.556 383 V N 0.356 120.223 119.914 -0.079 0.000 2.759 383 V HA -0.030 4.103 4.120 0.022 0.000 0.256 383 V C 1.960 177.941 176.094 -0.189 0.000 1.080 383 V CA 1.384 63.600 62.300 -0.141 0.000 1.101 383 V CB -0.876 30.831 31.823 -0.195 0.000 0.698 383 V HN 0.540 nan 8.190 nan 0.000 0.477 384 F N 0.728 120.622 119.950 -0.094 0.000 2.274 384 F HA 0.231 4.770 4.527 0.021 0.000 0.288 384 F C 2.473 178.423 175.800 0.250 0.000 1.069 384 F CA 1.364 59.399 58.000 0.057 0.000 1.343 384 F CB -0.356 38.521 39.000 -0.205 0.000 1.089 384 F HN 0.133 nan 8.300 nan 0.000 0.517 385 E N 0.530 120.953 120.200 0.372 0.000 2.110 385 E HA -0.224 4.139 4.350 0.022 0.000 0.193 385 E C 2.051 178.746 176.600 0.158 0.000 0.988 385 E CA 1.391 58.002 56.400 0.351 0.000 0.804 385 E CB -0.210 29.695 29.700 0.341 0.000 0.745 385 E HN 0.369 nan 8.360 nan 0.000 0.458 386 Q N -0.099 119.730 119.800 0.049 0.000 2.173 386 Q HA -0.215 4.138 4.340 0.022 0.000 0.208 386 Q C 1.465 177.433 176.000 -0.054 0.000 0.989 386 Q CA 1.674 57.459 55.803 -0.030 0.000 0.872 386 Q CB -0.074 28.626 28.738 -0.063 0.000 0.909 386 Q HN 0.385 nan 8.270 nan 0.000 0.420 387 D N -0.018 120.350 120.400 -0.053 0.000 2.194 387 D HA -0.092 4.561 4.640 0.022 0.000 0.204 387 D C 1.280 177.427 176.300 -0.254 0.000 0.964 387 D CA 0.671 54.582 54.000 -0.148 0.000 0.846 387 D CB -0.080 40.604 40.800 -0.193 0.000 0.962 387 D HN 0.213 nan 8.370 nan 0.000 0.490 388 D N 0.694 120.937 120.400 -0.262 0.000 2.097 388 D HA -0.109 4.544 4.640 0.022 0.000 0.195 388 D C 2.180 177.935 176.300 -0.908 0.000 0.989 388 D CA 1.222 54.807 54.000 -0.690 0.000 0.827 388 D CB -0.495 39.918 40.800 -0.646 0.000 0.966 388 D HN 0.231 nan 8.370 nan 0.000 0.456 389 G N 0.850 109.407 108.800 -0.406 0.000 2.469 389 G HA2 -0.324 3.649 3.960 0.022 0.000 0.219 389 G HA3 -0.324 3.649 3.960 0.022 0.000 0.219 389 G C 1.635 176.473 174.900 -0.103 0.000 1.150 389 G CA 1.088 46.119 45.100 -0.114 0.000 0.763 389 G HN 0.242 nan 8.290 nan 0.000 0.561 390 E N 0.857 120.971 120.200 -0.143 0.000 2.077 390 E HA -0.081 4.282 4.350 0.022 0.000 0.193 390 E C 2.260 178.775 176.600 -0.142 0.000 0.989 390 E CA 1.553 57.884 56.400 -0.114 0.000 0.800 390 E CB -0.435 29.197 29.700 -0.114 0.000 0.746 390 E HN 0.638 nan 8.360 nan 0.000 0.452 391 N N -0.910 117.647 118.700 -0.239 0.000 2.080 391 N HA -0.146 4.607 4.740 0.022 0.000 0.189 391 N C 1.408 176.831 175.510 -0.145 0.000 1.036 391 N CA 1.260 54.175 53.050 -0.226 0.000 0.846 391 N CB -0.251 38.055 38.487 -0.302 0.000 1.015 391 N HN 0.242 nan 8.380 nan 0.000 0.423 392 W N 1.148 122.313 121.300 -0.225 0.000 2.338 392 W HA -0.047 4.623 4.660 0.017 0.000 0.304 392 W C 2.107 178.448 176.519 -0.297 0.000 1.212 392 W CA 0.281 57.415 57.345 -0.352 0.000 1.264 392 W CB -1.284 28.045 29.460 -0.219 0.000 1.142 392 W HN -0.073 nan 8.180 nan 0.000 0.512 393 V N 0.613 120.564 119.914 0.061 0.000 2.343 393 V HA -0.249 3.884 4.120 0.022 0.000 0.247 393 V C 2.334 178.406 176.094 -0.037 0.000 1.051 393 V CA 1.955 64.270 62.300 0.024 0.000 1.036 393 V CB -0.646 31.201 31.823 0.041 0.000 0.654 393 V HN 0.070 nan 8.190 nan 0.000 0.451 394 E N -0.303 119.856 120.200 -0.068 0.000 2.208 394 E HA -0.061 4.302 4.350 0.022 0.000 0.193 394 E C 2.122 178.653 176.600 -0.114 0.000 0.988 394 E CA 0.922 57.275 56.400 -0.079 0.000 0.828 394 E CB -0.045 29.607 29.700 -0.079 0.000 0.763 394 E HN 0.609 nan 8.360 nan 0.000 0.478 395 I N 0.598 121.050 120.570 -0.198 0.000 2.233 395 I HA -0.257 3.926 4.170 0.022 0.000 0.243 395 I C 2.615 178.606 176.117 -0.209 0.000 1.093 395 I CA 0.871 61.999 61.300 -0.286 0.000 1.380 395 I CB -0.172 37.451 38.000 -0.629 0.000 1.067 395 I HN 0.012 nan 8.210 nan 0.000 0.413 396 Q N 1.502 121.186 119.800 -0.193 0.000 2.084 396 Q HA -0.250 4.103 4.340 0.022 0.000 0.202 396 Q C 2.049 178.044 176.000 -0.008 0.000 0.978 396 Q CA 1.824 57.597 55.803 -0.049 0.000 0.844 396 Q CB -0.159 28.573 28.738 -0.010 0.000 0.898 396 Q HN 0.250 nan 8.270 nan 0.000 0.426 397 K N -0.729 119.658 120.400 -0.022 0.000 2.057 397 K HA -0.066 4.267 4.320 0.022 0.000 0.207 397 K C 1.866 178.465 176.600 -0.001 0.000 1.049 397 K CA 1.875 58.160 56.287 -0.005 0.000 0.931 397 K CB -1.014 31.479 32.500 -0.010 0.000 0.714 397 K HN 0.270 nan 8.250 nan 0.000 0.440 398 G N 0.655 109.444 108.800 -0.018 0.000 2.432 398 G HA2 -0.173 3.800 3.960 0.022 0.000 0.219 398 G HA3 -0.173 3.800 3.960 0.022 0.000 0.219 398 G C 1.296 176.204 174.900 0.012 0.000 1.135 398 G CA 0.846 45.940 45.100 -0.010 0.000 0.767 398 G HN 0.323 nan 8.290 nan 0.000 0.550 399 L N -0.049 121.189 121.223 0.025 0.000 2.622 399 L HA 0.134 4.487 4.340 0.022 0.000 0.233 399 L C 2.726 179.636 176.870 0.067 0.000 1.156 399 L CA -0.009 54.866 54.840 0.058 0.000 0.866 399 L CB -0.085 42.034 42.059 0.101 0.000 0.980 399 L HN 0.184 nan 8.230 nan 0.000 0.448 400 R N 0.082 120.615 120.500 0.055 0.000 2.193 400 R HA 0.045 4.398 4.340 0.022 0.000 0.213 400 R C 1.253 177.598 176.300 0.075 0.000 1.055 400 R CA 0.404 56.542 56.100 0.062 0.000 0.995 400 R CB -0.142 30.187 30.300 0.048 0.000 0.893 400 R HN 0.294 nan 8.270 nan 0.000 0.459 401 G N -0.473 108.367 108.800 0.067 0.000 2.483 401 G HA2 -0.085 3.888 3.960 0.022 0.000 0.248 401 G HA3 -0.085 3.888 3.960 0.022 0.000 0.248 401 G C -0.015 174.955 174.900 0.116 0.000 1.248 401 G CA -0.407 44.743 45.100 0.084 0.000 0.838 401 G HN 0.152 nan 8.290 nan 0.000 0.566 402 Y N 1.583 121.899 120.300 0.027 0.000 2.109 402 Y HA -0.091 4.472 4.550 0.020 0.000 0.285 402 Y C 2.469 178.386 175.900 0.029 0.000 1.131 402 Y CA 1.929 60.047 58.100 0.029 0.000 1.121 402 Y CB 0.135 38.609 38.460 0.023 0.000 0.987 402 Y HN 0.373 nan 8.280 nan 0.000 0.495 403 K N 0.553 120.832 120.400 -0.203 0.000 2.283 403 K HA -0.011 4.322 4.320 0.022 0.000 0.202 403 K C 2.168 178.665 176.600 -0.172 0.000 1.048 403 K CA 0.942 57.057 56.287 -0.286 0.000 0.948 403 K CB -0.705 31.739 32.500 -0.092 0.000 0.742 403 K HN 0.471 nan 8.250 nan 0.000 0.458 404 A N 1.319 124.088 122.820 -0.086 0.000 2.121 404 A HA -0.099 4.234 4.320 0.022 0.000 0.218 404 A C 1.720 179.279 177.584 -0.041 0.000 1.154 404 A CA 1.155 53.166 52.037 -0.044 0.000 0.679 404 A CB -0.067 18.929 19.000 -0.007 0.000 0.795 404 A HN 0.210 nan 8.150 nan 0.000 0.458 405 K N -0.179 120.176 120.400 -0.075 0.000 2.358 405 K HA 0.041 4.374 4.320 0.022 0.000 0.197 405 K C 1.674 178.213 176.600 -0.101 0.000 1.025 405 K CA 0.713 56.972 56.287 -0.046 0.000 1.104 405 K CB 0.319 32.823 32.500 0.008 0.000 0.855 405 K HN 0.553 nan 8.250 nan 0.000 0.531 406 S N 0.089 115.669 115.700 -0.199 0.000 2.496 406 S HA 0.026 4.509 4.470 0.022 0.000 0.224 406 S C 0.696 175.228 174.600 -0.113 0.000 0.996 406 S CA 0.071 58.137 58.200 -0.223 0.000 0.927 406 S CB 0.142 63.111 63.200 -0.385 0.000 0.774 406 S HN 0.142 nan 8.310 nan 0.000 0.524 407 Q N 1.191 120.941 119.800 -0.083 0.000 2.394 407 Q HA 0.533 4.886 4.340 0.022 0.000 0.273 407 Q C -2.993 172.984 176.000 -0.039 0.000 1.089 407 Q CA -2.573 53.198 55.803 -0.053 0.000 0.812 407 Q CB 2.022 30.732 28.738 -0.048 0.000 1.353 407 Q HN 0.173 nan 8.270 nan 0.000 0.438 408 P HA 0.110 nan 4.420 nan 0.000 0.272 408 P C -0.923 176.358 177.300 -0.033 0.000 1.223 408 P CA -0.057 63.019 63.100 -0.040 0.000 0.784 408 P CB 0.564 32.240 31.700 -0.039 0.000 0.923 409 L N 1.783 122.982 121.223 -0.039 0.000 2.343 409 L HA 0.352 4.705 4.340 0.022 0.000 0.275 409 L C 0.814 177.663 176.870 -0.035 0.000 1.056 409 L CA -0.698 54.129 54.840 -0.022 0.000 0.804 409 L CB 0.688 42.749 42.059 0.003 0.000 1.203 409 L HN 0.352 nan 8.230 nan 0.000 0.440 410 N N 1.244 119.935 118.700 -0.015 0.000 2.442 410 N HA 0.363 5.116 4.740 0.022 0.000 0.265 410 N C -0.286 175.214 175.510 -0.016 0.000 1.138 410 N CA 0.037 53.078 53.050 -0.015 0.000 0.956 410 N CB 0.873 39.360 38.487 -0.000 0.000 1.067 410 N HN 0.711 nan 8.380 nan 0.000 0.474 411 A N 3.514 126.316 122.820 -0.031 0.000 2.959 411 A HA 0.176 4.509 4.320 0.022 0.000 0.280 411 A C 0.221 177.789 177.584 -0.027 0.000 0.953 411 A CA -0.426 51.595 52.037 -0.026 0.000 1.047 411 A CB 0.168 19.142 19.000 -0.043 0.000 1.147 411 A HN 0.805 nan 8.150 nan 0.000 0.489 412 Q N -0.111 119.671 119.800 -0.030 0.000 2.247 412 Q HA 0.294 4.647 4.340 0.022 0.000 0.204 412 Q C 0.094 176.071 176.000 -0.038 0.000 0.872 412 Q CA -0.002 55.783 55.803 -0.030 0.000 0.951 412 Q CB 0.258 28.981 28.738 -0.025 0.000 1.099 412 Q HN 0.699 nan 8.270 nan 0.000 0.501 413 M N 0.583 120.150 119.600 -0.056 0.000 2.246 413 M HA 0.063 4.556 4.480 0.022 0.000 0.350 413 M C 0.839 177.115 176.300 -0.040 0.000 1.406 413 M CA 0.859 56.114 55.300 -0.075 0.000 1.089 413 M CB 0.321 32.830 32.600 -0.151 0.000 1.782 413 M HN 0.488 nan 8.290 nan 0.000 0.457 414 G N 3.375 112.167 108.800 -0.014 0.000 2.198 414 G HA2 -0.250 3.723 3.960 0.022 0.000 0.260 414 G HA3 -0.250 3.723 3.960 0.022 0.000 0.260 414 G C -0.293 174.603 174.900 -0.007 0.000 1.025 414 G CA -0.386 44.718 45.100 0.007 0.000 0.769 414 G HN 0.618 nan 8.290 nan 0.000 0.507 415 L N 0.756 121.971 121.223 -0.014 0.000 2.600 415 L HA 0.501 4.854 4.340 0.022 0.000 0.278 415 L C 1.517 178.380 176.870 -0.012 0.000 1.139 415 L CA 1.527 56.356 54.840 -0.018 0.000 0.933 415 L CB -0.153 41.893 42.059 -0.020 0.000 1.266 415 L HN 1.467 nan 8.230 nan 0.000 0.471 416 G N 3.918 112.711 108.800 -0.012 0.000 2.149 416 G HA2 -0.309 3.664 3.960 0.022 0.000 0.235 416 G HA3 -0.309 3.664 3.960 0.022 0.000 0.235 416 G C 1.033 175.936 174.900 0.005 0.000 1.018 416 G CA 0.481 45.577 45.100 -0.006 0.000 0.728 416 G HN 0.633 nan 8.290 nan 0.000 0.508 417 R N -0.151 120.355 120.500 0.010 0.000 2.397 417 R HA 0.259 4.612 4.340 0.022 0.000 0.241 417 R C 1.018 177.341 176.300 0.039 0.000 0.914 417 R CA 0.735 56.848 56.100 0.022 0.000 1.071 417 R CB 0.511 30.824 30.300 0.021 0.000 1.116 417 R HN 0.520 nan 8.270 nan 0.000 0.524 418 S N 0.936 116.657 115.700 0.034 0.000 2.509 418 S HA 0.474 4.957 4.470 0.022 0.000 0.297 418 S C -0.521 174.118 174.600 0.065 0.000 1.118 418 S CA -0.944 57.288 58.200 0.053 0.000 1.074 418 S CB 1.854 65.071 63.200 0.029 0.000 1.038 418 S HN 0.134 nan 8.310 nan 0.000 0.498 419 Q N -0.558 119.302 119.800 0.101 0.000 2.421 419 Q HA 0.593 4.946 4.340 0.022 0.000 0.280 419 Q C -0.008 176.079 176.000 0.146 0.000 1.085 419 Q CA -0.904 54.962 55.803 0.106 0.000 0.807 419 Q CB 0.881 29.675 28.738 0.095 0.000 1.405 419 Q HN 0.614 nan 8.270 nan 0.000 0.419 420 T N -2.606 112.026 114.554 0.130 0.000 3.194 420 T HA 0.259 4.622 4.350 0.022 0.000 0.251 420 T C 0.680 175.475 174.700 0.159 0.000 1.132 420 T CA 0.212 62.405 62.100 0.154 0.000 1.028 420 T CB -0.262 68.681 68.868 0.126 0.000 0.976 420 T HN 0.762 nan 8.240 nan 0.000 0.535 421 G N 0.624 109.515 108.800 0.152 0.000 4.975 421 G HA2 0.337 4.310 3.960 0.022 0.000 0.312 421 G HA3 0.337 4.310 3.960 0.022 0.000 0.312 421 G C -0.739 174.249 174.900 0.146 0.000 1.425 421 G CA -0.636 44.540 45.100 0.127 0.000 1.076 421 G HN 0.589 nan 8.290 nan 0.000 0.586 422 H N 1.762 120.908 119.070 0.126 0.000 2.548 422 H HA 0.338 4.907 4.556 0.022 0.000 0.331 422 H C -0.784 174.589 175.328 0.075 0.000 1.093 422 H CA -1.214 54.916 56.048 0.138 0.000 1.367 422 H CB 2.119 32.030 29.762 0.249 0.000 1.455 422 H HN 0.109 nan 8.280 nan 0.000 0.519 423 P HA -0.102 nan 4.420 nan 0.000 0.220 423 P C 0.003 177.251 177.300 -0.087 0.000 1.148 423 P CA 1.061 64.078 63.100 -0.138 0.000 0.803 423 P CB 0.700 32.278 31.700 -0.204 0.000 0.782 424 D N -1.204 119.201 120.400 0.008 0.000 2.525 424 D HA 0.117 4.770 4.640 0.022 0.000 0.248 424 D C 0.286 176.329 176.300 -0.429 0.000 1.000 424 D CA 0.542 54.364 54.000 -0.298 0.000 0.923 424 D CB -0.154 40.282 40.800 -0.607 0.000 1.101 424 D HN 0.207 nan 8.370 nan 0.000 0.493 425 F N 2.269 122.441 119.950 0.370 0.000 2.449 425 F HA 0.379 4.919 4.527 0.022 0.000 0.342 425 F C -2.096 173.829 175.800 0.208 0.000 1.127 425 F CA -2.381 55.739 58.000 0.200 0.000 0.975 425 F CB 1.989 41.189 39.000 0.334 0.000 1.146 425 F HN -0.286 nan 8.300 nan 0.000 0.444 426 P HA 0.386 nan 4.420 nan 0.000 0.274 426 P C 0.308 177.787 177.300 0.298 0.000 1.237 426 P CA 0.221 63.424 63.100 0.172 0.000 0.793 426 P CB 1.294 32.989 31.700 -0.008 0.000 0.977 427 G N 1.491 110.470 108.800 0.299 0.000 2.698 427 G HA2 -0.217 3.756 3.960 0.022 0.000 0.225 427 G HA3 -0.217 3.756 3.960 0.022 0.000 0.225 427 G C -0.401 174.737 174.900 0.397 0.000 1.345 427 G CA -0.633 44.718 45.100 0.418 0.000 0.871 427 G HN 0.734 nan 8.290 nan 0.000 0.540 428 N N 0.173 119.089 118.700 0.360 0.000 2.400 428 N HA 0.349 5.102 4.740 0.022 0.000 0.278 428 N C -0.053 175.587 175.510 0.217 0.000 1.247 428 N CA 0.297 53.470 53.050 0.205 0.000 0.970 428 N CB 0.225 38.755 38.487 0.070 0.000 1.312 428 N HN 0.686 nan 8.380 nan 0.000 0.488 429 V N 1.931 121.977 119.914 0.220 0.000 2.495 429 V HA 0.787 4.920 4.120 0.022 0.000 0.298 429 V C 0.937 177.076 176.094 0.076 0.000 1.031 429 V CA -0.579 61.819 62.300 0.165 0.000 0.871 429 V CB 1.428 33.388 31.823 0.227 0.000 0.988 429 V HN 0.656 nan 8.190 nan 0.000 0.432 430 G N 2.096 110.882 108.800 -0.022 0.000 3.247 430 G HA2 0.455 4.428 3.960 0.022 0.000 0.226 430 G HA3 0.455 4.428 3.960 0.022 0.000 0.226 430 G C -1.593 173.287 174.900 -0.033 0.000 1.220 430 G CA -0.581 44.522 45.100 0.005 0.000 0.875 430 G HN 0.401 nan 8.290 nan 0.000 0.606 431 Y N 0.094 120.315 120.300 -0.130 0.000 2.336 431 Y HA 0.339 4.902 4.550 0.022 0.000 0.331 431 Y C 1.583 177.321 175.900 -0.269 0.000 1.211 431 Y CA -0.218 57.785 58.100 -0.161 0.000 1.346 431 Y CB 1.687 40.109 38.460 -0.063 0.000 1.271 431 Y HN 0.237 nan 8.280 nan 0.000 0.538 432 V N 6.319 125.679 119.914 -0.923 0.000 2.392 432 V HA -0.259 3.874 4.120 0.022 0.000 0.249 432 V C -0.044 175.572 176.094 -0.795 0.000 1.059 432 V CA 1.656 63.369 62.300 -0.978 0.000 1.051 432 V CB -0.678 30.488 31.823 -1.095 0.000 0.658 432 V HN 0.657 nan 8.190 nan 0.000 0.455 433 Y N 1.058 120.873 120.300 -0.808 0.000 2.650 433 Y HA 0.695 5.258 4.550 0.021 0.000 0.343 433 Y C 0.320 176.106 175.900 -0.189 0.000 1.078 433 Y CA -0.277 57.613 58.100 -0.349 0.000 1.356 433 Y CB -0.128 38.235 38.460 -0.162 0.000 1.204 433 Y HN 0.303 nan 8.280 nan 0.000 0.508 434 A N 1.664 124.455 122.820 -0.048 0.000 2.581 434 A HA 0.763 5.096 4.320 0.022 0.000 0.290 434 A C -0.365 177.185 177.584 -0.056 0.000 1.119 434 A CA -0.908 51.099 52.037 -0.049 0.000 0.670 434 A CB 1.266 20.246 19.000 -0.034 0.000 1.280 434 A HN 0.518 nan 8.150 nan 0.000 0.425 435 E N -0.581 119.591 120.200 -0.047 0.000 3.105 435 E HA 0.126 4.489 4.350 0.022 0.000 0.198 435 E C 0.284 176.867 176.600 -0.028 0.000 0.976 435 E CA -0.080 56.306 56.400 -0.023 0.000 1.219 435 E CB 0.952 30.646 29.700 -0.010 0.000 1.081 435 E HN 0.634 nan 8.360 nan 0.000 0.464 436 E N 1.097 121.266 120.200 -0.052 0.000 2.072 436 E HA -0.078 4.285 4.350 0.022 0.000 0.190 436 E C 1.876 178.415 176.600 -0.101 0.000 0.982 436 E CA 1.498 57.855 56.400 -0.072 0.000 0.803 436 E CB 0.023 29.677 29.700 -0.077 0.000 0.755 436 E HN 0.295 nan 8.360 nan 0.000 0.453 437 A N 0.717 123.468 122.820 -0.115 0.000 1.933 437 A HA -0.033 4.300 4.320 0.022 0.000 0.218 437 A C 2.391 179.915 177.584 -0.099 0.000 1.175 437 A CA 1.935 53.885 52.037 -0.146 0.000 0.628 437 A CB -0.914 18.011 19.000 -0.126 0.000 0.814 437 A HN 0.366 nan 8.150 nan 0.000 0.444 438 A N -0.121 122.678 122.820 -0.036 0.000 1.858 438 A HA -0.153 4.180 4.320 0.022 0.000 0.216 438 A C 2.230 179.866 177.584 0.086 0.000 1.190 438 A CA 1.502 53.552 52.037 0.022 0.000 0.617 438 A CB -0.515 18.550 19.000 0.108 0.000 0.827 438 A HN 0.516 nan 8.150 nan 0.000 0.443 439 R N -0.928 119.612 120.500 0.066 0.000 2.105 439 R HA -0.135 4.218 4.340 0.022 0.000 0.239 439 R C 2.269 178.590 176.300 0.034 0.000 1.135 439 R CA 1.168 57.310 56.100 0.070 0.000 0.967 439 R CB -0.552 29.746 30.300 -0.002 0.000 0.861 439 R HN 0.560 nan 8.270 nan 0.000 0.442 440 G N 0.385 109.150 108.800 -0.059 0.000 2.421 440 G HA2 -0.239 3.734 3.960 0.022 0.000 0.217 440 G HA3 -0.239 3.734 3.960 0.022 0.000 0.217 440 G C 1.361 176.164 174.900 -0.163 0.000 1.143 440 G CA 0.181 45.212 45.100 -0.114 0.000 0.784 440 G HN 0.173 nan 8.290 nan 0.000 0.541 441 M N -0.740 118.742 119.600 -0.197 0.000 2.099 441 M HA -0.001 4.492 4.480 0.022 0.000 0.262 441 M C 2.320 178.450 176.300 -0.283 0.000 1.067 441 M CA 1.359 56.477 55.300 -0.302 0.000 1.124 441 M CB -0.086 32.333 32.600 -0.302 0.000 1.353 441 M HN 0.369 nan 8.290 nan 0.000 0.410 442 Y N -1.572 118.693 120.300 -0.059 0.000 2.314 442 Y HA -0.242 4.320 4.550 0.020 0.000 0.293 442 Y C 2.433 178.367 175.900 0.057 0.000 1.129 442 Y CA 1.677 59.758 58.100 -0.030 0.000 1.201 442 Y CB -0.599 37.782 38.460 -0.132 0.000 0.999 442 Y HN 0.445 nan 8.280 nan 0.000 0.541 443 H N -1.097 118.005 119.070 0.054 0.000 2.353 443 H HA -0.206 4.363 4.556 0.022 0.000 0.300 443 H C 2.159 177.417 175.328 -0.116 0.000 1.090 443 H CA 2.285 58.320 56.048 -0.021 0.000 1.327 443 H CB -0.214 29.514 29.762 -0.057 0.000 1.383 443 H HN 0.365 nan 8.280 nan 0.000 0.508 444 H N -1.314 117.549 119.070 -0.344 0.000 2.395 444 H HA -0.107 4.462 4.556 0.021 0.000 0.299 444 H C 2.041 177.041 175.328 -0.545 0.000 1.070 444 H CA 1.701 57.382 56.048 -0.611 0.000 1.356 444 H CB -0.533 28.673 29.762 -0.925 0.000 1.401 444 H HN 0.560 nan 8.280 nan 0.000 0.524 445 W N 0.628 121.601 121.300 -0.545 0.000 2.335 445 W HA -0.295 4.377 4.660 0.021 0.000 0.311 445 W C 2.387 178.752 176.519 -0.256 0.000 1.213 445 W CA 2.162 59.377 57.345 -0.217 0.000 1.274 445 W CB -0.374 29.109 29.460 0.039 0.000 1.148 445 W HN 0.235 nan 8.180 nan 0.000 0.498 446 M N 1.212 120.754 119.600 -0.097 0.000 2.073 446 M HA -0.252 4.241 4.480 0.022 0.000 0.258 446 M C 2.027 178.026 176.300 -0.502 0.000 1.070 446 M CA 2.134 57.241 55.300 -0.321 0.000 1.103 446 M CB -1.089 31.443 32.600 -0.113 0.000 1.321 446 M HN 0.134 nan 8.290 nan 0.000 0.405 447 R N -0.425 119.744 120.500 -0.552 0.000 2.083 447 R HA -0.159 4.194 4.340 0.022 0.000 0.237 447 R C 2.289 178.262 176.300 -0.545 0.000 1.137 447 R CA 2.037 57.815 56.100 -0.536 0.000 0.951 447 R CB -0.432 29.523 30.300 -0.575 0.000 0.851 447 R HN 0.510 nan 8.270 nan 0.000 0.434 448 M N -0.368 118.823 119.600 -0.681 0.000 2.213 448 M HA -0.124 4.369 4.480 0.022 0.000 0.263 448 M C 2.056 178.040 176.300 -0.527 0.000 1.062 448 M CA 1.287 56.227 55.300 -0.600 0.000 1.105 448 M CB -0.036 32.245 32.600 -0.531 0.000 1.385 448 M HN 0.149 nan 8.290 nan 0.000 0.417 449 M N -0.840 118.381 119.600 -0.632 0.000 2.447 449 M HA -0.014 4.479 4.480 0.022 0.000 0.264 449 M C 2.039 178.096 176.300 -0.405 0.000 1.095 449 M CA 1.203 56.145 55.300 -0.597 0.000 1.125 449 M CB -0.545 31.488 32.600 -0.946 0.000 1.389 449 M HN 0.292 nan 8.290 nan 0.000 0.459 450 S N -1.227 114.253 115.700 -0.367 0.000 2.523 450 S HA 0.184 4.667 4.470 0.022 0.000 0.217 450 S C 0.296 174.774 174.600 -0.204 0.000 0.996 450 S CA -0.421 57.633 58.200 -0.243 0.000 0.921 450 S CB 0.228 63.301 63.200 -0.211 0.000 0.829 450 S HN 0.389 nan 8.310 nan 0.000 0.495 451 E N 2.627 122.677 120.200 -0.250 0.000 2.141 451 E HA 0.302 4.665 4.350 0.022 0.000 0.259 451 E C -2.129 174.325 176.600 -0.243 0.000 0.883 451 E CA -2.267 54.005 56.400 -0.213 0.000 0.744 451 E CB 1.887 31.463 29.700 -0.206 0.000 1.150 451 E HN 0.166 nan 8.360 nan 0.000 0.420 452 P HA -0.067 nan 4.420 nan 0.000 0.227 452 P C 0.344 177.537 177.300 -0.179 0.000 1.161 452 P CA 0.487 63.484 63.100 -0.172 0.000 0.788 452 P CB 0.555 32.193 31.700 -0.105 0.000 0.822 453 S N -1.313 114.300 115.700 -0.144 0.000 2.475 453 S HA 0.287 4.770 4.470 0.022 0.000 0.298 453 S C 0.253 174.809 174.600 -0.074 0.000 1.119 453 S CA -0.739 57.418 58.200 -0.073 0.000 1.085 453 S CB 0.345 63.545 63.200 0.000 0.000 1.028 453 S HN -0.001 nan 8.310 nan 0.000 0.489 454 W N 3.258 124.580 121.300 0.037 0.000 2.525 454 W HA -0.009 4.664 4.660 0.021 0.000 0.259 454 W C 2.347 178.891 176.519 0.041 0.000 1.253 454 W CA 0.582 57.962 57.345 0.060 0.000 1.262 454 W CB -0.185 29.314 29.460 0.064 0.000 1.122 454 W HN 0.926 nan 8.180 nan 0.000 0.607 455 A N 0.329 123.280 122.820 0.219 0.000 1.927 455 A HA -0.315 4.018 4.320 0.022 0.000 0.220 455 A C 1.995 179.645 177.584 0.111 0.000 1.185 455 A CA 2.973 55.090 52.037 0.134 0.000 0.639 455 A CB -1.301 17.748 19.000 0.083 0.000 0.820 455 A HN 0.345 nan 8.150 nan 0.000 0.451 456 T N -3.066 111.542 114.554 0.090 0.000 3.010 456 T HA 0.186 4.549 4.350 0.022 0.000 0.252 456 T C 1.873 176.652 174.700 0.132 0.000 1.047 456 T CA 0.839 62.985 62.100 0.077 0.000 1.140 456 T CB -0.392 68.492 68.868 0.027 0.000 0.885 456 T HN 0.214 nan 8.240 nan 0.000 0.464 457 L N 1.407 122.718 121.223 0.146 0.000 2.093 457 L HA 0.065 4.418 4.340 0.022 0.000 0.208 457 L C 1.500 178.723 176.870 0.589 0.000 1.085 457 L CA 0.739 55.734 54.840 0.259 0.000 0.755 457 L CB -0.431 41.590 42.059 -0.064 0.000 0.904 457 L HN 0.455 nan 8.230 nan 0.000 0.435 458 K N 0.813 121.498 120.400 0.475 0.000 2.440 458 K HA 0.104 4.437 4.320 0.022 0.000 0.270 458 K C -2.290 174.121 176.600 -0.316 0.000 0.980 458 K CA -1.290 55.062 56.287 0.109 0.000 0.953 458 K CB -0.512 32.027 32.500 0.065 0.000 0.925 458 K HN -0.142 nan 8.250 nan 0.000 0.497 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.577 63.100 -0.871 0.000 0.800 459 P CB 0.000 31.203 31.700 -0.829 0.000 0.726