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 2htl_1_B DATA FIRST_RESID 18 DATA SEQUENCE RRQLIRQLLE RDKTPLAILF MAAVVGTLVG LAAVAFDKGV AWLQNQRMGA DATA SEQUENCE LVHTADNYPL LLTVAFLCSA VLAMFGYFLV RKYAPEAGGS GIPEIEGALE DATA SEQUENCE DQRPVRWWRV LPVKFFGGLG TLGGGMVLGR EGPTVQIGGN IGRMVLDIFR DATA SEQUENCE LKGDEARHTL LATGAAAGLA AAFNAPLAGI LFIIEEMRPQ FRYTLISIKA DATA SEQUENCE VFIGVIMSTI MYRIFNHEVA LIDVGKLSDA PLNTLWLYLI LGIIFGIFGP DATA SEQUENCE IFNKWVLGMQ DLLHRVHGGN ITKWVLMGGA IGGLCGLLGF VAPATSGGGF DATA SEQUENCE NLIPIATAGN FSMGMLVFIF VARVITTLLC FSSGAPGGIF APMLALGTVL DATA SEQUENCE GTAFGMVAVE LFPQYHLEAG TFAIAGMGAL LAASIRAPLT GIILVLEMTD DATA SEQUENCE NYQLILPMII TGLGATLLAQ FTGGKPLFSA ILARTLAKQE A 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 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.294 176.300 -0.010 0.000 0.893 18 R CA 0.000 56.094 56.100 -0.011 0.000 0.921 18 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 19 R N 1.885 122.380 120.500 -0.008 0.000 2.148 19 R HA 0.058 4.396 4.340 -0.002 0.000 0.227 19 R C 1.887 178.183 176.300 -0.007 0.000 1.103 19 R CA 2.164 58.260 56.100 -0.006 0.000 0.983 19 R CB -0.308 29.989 30.300 -0.004 0.000 0.874 19 R HN 0.485 nan 8.270 nan 0.000 0.451 20 Q N -0.506 119.289 119.800 -0.009 0.000 2.119 20 Q HA -0.132 4.207 4.340 -0.002 0.000 0.201 20 Q C 1.705 177.696 176.000 -0.015 0.000 0.972 20 Q CA 1.379 57.176 55.803 -0.011 0.000 0.847 20 Q CB -0.072 28.658 28.738 -0.013 0.000 0.903 20 Q HN 0.337 nan 8.270 nan 0.000 0.433 21 L N 0.650 121.862 121.223 -0.018 0.000 2.017 21 L HA -0.197 4.141 4.340 -0.002 0.000 0.208 21 L C 2.030 178.890 176.870 -0.016 0.000 1.073 21 L CA 1.291 56.118 54.840 -0.022 0.000 0.745 21 L CB -0.494 41.551 42.059 -0.024 0.000 0.894 21 L HN 0.256 nan 8.230 nan 0.000 0.432 22 I N -0.512 120.051 120.570 -0.012 0.000 2.264 22 I HA -0.258 3.911 4.170 -0.002 0.000 0.248 22 I C 2.622 178.735 176.117 -0.007 0.000 1.111 22 I CA 1.226 62.520 61.300 -0.009 0.000 1.382 22 I CB -1.243 36.753 38.000 -0.007 0.000 1.060 22 I HN 0.280 nan 8.210 nan 0.000 0.418 23 R N 0.975 121.472 120.500 -0.006 0.000 2.075 23 R HA -0.128 4.211 4.340 -0.002 0.000 0.232 23 R C 2.142 178.440 176.300 -0.003 0.000 1.126 23 R CA 1.573 57.671 56.100 -0.004 0.000 0.963 23 R CB -0.461 29.837 30.300 -0.002 0.000 0.858 23 R HN 0.486 nan 8.270 nan 0.000 0.435 24 Q N -0.267 119.529 119.800 -0.008 0.000 2.049 24 Q HA -0.030 4.308 4.340 -0.002 0.000 0.198 24 Q C 2.196 178.192 176.000 -0.006 0.000 0.971 24 Q CA 1.598 57.396 55.803 -0.008 0.000 0.833 24 Q CB -0.147 28.578 28.738 -0.022 0.000 0.896 24 Q HN 0.288 nan 8.270 nan 0.000 0.434 25 L N 0.521 121.737 121.223 -0.010 0.000 1.990 25 L HA -0.252 4.087 4.340 -0.002 0.000 0.213 25 L C 2.259 179.127 176.870 -0.004 0.000 1.072 25 L CA 1.228 56.063 54.840 -0.008 0.000 0.755 25 L CB -0.606 41.447 42.059 -0.010 0.000 0.889 25 L HN 0.279 nan 8.230 nan 0.000 0.432 26 L N -0.629 120.592 121.223 -0.003 0.000 2.450 26 L HA -0.149 4.189 4.340 -0.002 0.000 0.224 26 L C 1.704 178.575 176.870 0.001 0.000 1.149 26 L CA 0.716 55.555 54.840 -0.001 0.000 0.816 26 L CB -0.255 41.804 42.059 -0.001 0.000 0.932 26 L HN 0.299 nan 8.230 nan 0.000 0.449 27 E N -0.517 119.685 120.200 0.004 0.000 2.660 27 E HA 0.126 4.475 4.350 -0.002 0.000 0.216 27 E C 0.218 176.826 176.600 0.013 0.000 0.986 27 E CA -0.121 56.284 56.400 0.008 0.000 1.037 27 E CB 0.529 30.235 29.700 0.010 0.000 1.041 27 E HN 0.313 nan 8.360 nan 0.000 0.480 28 R N 1.630 122.136 120.500 0.010 0.000 2.582 28 R HA 0.016 4.354 4.340 -0.002 0.000 0.271 28 R C -0.274 176.035 176.300 0.015 0.000 1.078 28 R CA 0.134 56.243 56.100 0.015 0.000 1.127 28 R CB 0.336 30.641 30.300 0.009 0.000 1.038 28 R HN -0.157 nan 8.270 nan 0.000 0.500 29 D N 1.788 122.202 120.400 0.022 0.000 2.746 29 D HA -0.158 4.481 4.640 -0.002 0.000 0.241 29 D C -1.391 174.917 176.300 0.013 0.000 1.140 29 D CA 1.224 55.234 54.000 0.017 0.000 0.707 29 D CB -0.476 40.327 40.800 0.004 0.000 1.034 29 D HN 0.516 nan 8.370 nan 0.000 0.423 30 K N 1.087 121.499 120.400 0.021 0.000 2.592 30 K HA 0.296 4.614 4.320 -0.002 0.000 0.212 30 K C -0.632 175.982 176.600 0.024 0.000 1.013 30 K CA -0.587 55.711 56.287 0.018 0.000 1.034 30 K CB 1.276 33.786 32.500 0.017 0.000 1.292 30 K HN 0.029 nan 8.250 nan 0.000 0.521 31 T N 3.128 117.695 114.554 0.022 0.000 2.817 31 T HA 0.233 4.582 4.350 -0.002 0.000 0.293 31 T C -2.302 172.413 174.700 0.026 0.000 0.964 31 T CA -1.527 60.588 62.100 0.026 0.000 1.085 31 T CB 0.774 69.658 68.868 0.026 0.000 0.921 31 T HN 0.165 nan 8.240 nan 0.000 0.502 32 P HA 0.084 nan 4.420 nan 0.000 0.263 32 P C 1.010 178.332 177.300 0.036 0.000 1.195 32 P CA -0.195 62.920 63.100 0.027 0.000 0.762 32 P CB 0.408 32.121 31.700 0.022 0.000 0.799 33 L N 3.979 125.228 121.223 0.042 0.000 2.137 33 L HA -0.312 4.026 4.340 -0.002 0.000 0.213 33 L C 2.027 178.956 176.870 0.099 0.000 1.085 33 L CA 2.235 57.117 54.840 0.069 0.000 0.760 33 L CB -0.508 41.595 42.059 0.072 0.000 0.893 33 L HN 0.445 nan 8.230 nan 0.000 0.434 34 A N -0.371 122.482 122.820 0.054 0.000 1.969 34 A HA -0.164 4.154 4.320 -0.002 0.000 0.218 34 A C 2.140 179.752 177.584 0.047 0.000 1.169 34 A CA 1.805 53.860 52.037 0.031 0.000 0.635 34 A CB -0.720 18.273 19.000 -0.013 0.000 0.810 34 A HN 0.527 nan 8.150 nan 0.000 0.445 35 I N -0.359 120.234 120.570 0.039 0.000 2.252 35 I HA -0.240 3.929 4.170 -0.002 0.000 0.245 35 I C 2.341 178.484 176.117 0.044 0.000 1.102 35 I CA 0.948 62.265 61.300 0.028 0.000 1.385 35 I CB -0.300 37.712 38.000 0.020 0.000 1.064 35 I HN 0.303 nan 8.210 nan 0.000 0.414 36 L N -0.297 120.962 121.223 0.061 0.000 1.970 36 L HA -0.261 4.078 4.340 -0.002 0.000 0.212 36 L C 2.586 179.500 176.870 0.073 0.000 1.071 36 L CA 1.700 56.572 54.840 0.055 0.000 0.751 36 L CB -0.820 41.268 42.059 0.049 0.000 0.889 36 L HN 0.162 nan 8.230 nan 0.000 0.432 37 F N -0.001 119.924 119.950 -0.041 0.000 2.120 37 F HA -0.319 4.207 4.527 -0.002 0.000 0.300 37 F C 2.590 178.331 175.800 -0.098 0.000 1.095 37 F CA 1.431 59.397 58.000 -0.056 0.000 1.249 37 F CB 0.065 39.036 39.000 -0.048 0.000 0.995 37 F HN 0.025 nan 8.300 nan 0.000 0.480 38 M N -0.171 119.553 119.600 0.207 0.000 2.254 38 M HA -0.044 4.435 4.480 -0.002 0.000 0.265 38 M C 2.489 178.770 176.300 -0.032 0.000 1.066 38 M CA 1.265 56.578 55.300 0.022 0.000 1.123 38 M CB -1.765 30.778 32.600 -0.094 0.000 1.388 38 M HN 0.297 nan 8.290 nan 0.000 0.425 39 A N 0.565 123.377 122.820 -0.012 0.000 1.902 39 A HA -0.012 4.307 4.320 -0.002 0.000 0.217 39 A C 2.458 180.016 177.584 -0.044 0.000 1.181 39 A CA 2.040 54.060 52.037 -0.028 0.000 0.623 39 A CB -0.822 18.175 19.000 -0.006 0.000 0.818 39 A HN 0.453 nan 8.150 nan 0.000 0.443 40 A N -0.554 122.230 122.820 -0.060 0.000 1.877 40 A HA -0.037 4.282 4.320 -0.002 0.000 0.216 40 A C 2.382 179.912 177.584 -0.091 0.000 1.186 40 A CA 1.928 53.907 52.037 -0.097 0.000 0.620 40 A CB -1.184 17.702 19.000 -0.191 0.000 0.822 40 A HN 1.018 nan 8.150 nan 0.000 0.443 41 V N -0.039 119.825 119.914 -0.085 0.000 2.343 41 V HA -0.193 3.925 4.120 -0.002 0.000 0.247 41 V C 2.316 178.366 176.094 -0.072 0.000 1.051 41 V CA 2.531 64.790 62.300 -0.070 0.000 1.036 41 V CB -0.623 31.158 31.823 -0.069 0.000 0.654 41 V HN 0.321 nan 8.190 nan 0.000 0.451 42 V N 1.512 121.375 119.914 -0.084 0.000 2.231 42 V HA -0.205 3.914 4.120 -0.002 0.000 0.248 42 V C 2.842 178.896 176.094 -0.065 0.000 1.054 42 V CA 2.448 64.697 62.300 -0.084 0.000 1.015 42 V CB -1.955 29.818 31.823 -0.084 0.000 0.638 42 V HN 0.645 nan 8.190 nan 0.000 0.444 43 G N -0.105 108.662 108.800 -0.056 0.000 2.553 43 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.218 43 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.218 43 G C 1.659 176.539 174.900 -0.034 0.000 1.195 43 G CA 1.951 47.025 45.100 -0.044 0.000 0.779 43 G HN 0.486 nan 8.290 nan 0.000 0.577 44 T N 1.480 116.016 114.554 -0.030 0.000 2.624 44 T HA -0.174 4.175 4.350 -0.002 0.000 0.268 44 T C 2.406 177.099 174.700 -0.012 0.000 1.041 44 T CA 1.456 63.548 62.100 -0.013 0.000 1.159 44 T CB -0.352 68.506 68.868 -0.016 0.000 0.863 44 T HN 0.176 nan 8.240 nan 0.000 0.434 45 L N 0.455 121.663 121.223 -0.024 0.000 1.994 45 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 45 L C 2.784 179.638 176.870 -0.027 0.000 1.071 45 L CA 0.973 55.801 54.840 -0.020 0.000 0.745 45 L CB -0.819 41.222 42.059 -0.029 0.000 0.892 45 L HN 0.143 nan 8.230 nan 0.000 0.431 46 V N 0.396 120.283 119.914 -0.045 0.000 2.252 46 V HA -0.294 3.825 4.120 -0.002 0.000 0.249 46 V C 2.615 178.673 176.094 -0.060 0.000 1.056 46 V CA 2.196 64.458 62.300 -0.063 0.000 1.022 46 V CB -1.498 30.278 31.823 -0.078 0.000 0.641 46 V HN 0.606 nan 8.190 nan 0.000 0.445 47 G N -0.164 108.614 108.800 -0.036 0.000 2.511 47 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.216 47 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.216 47 G C 1.568 176.454 174.900 -0.025 0.000 1.218 47 G CA 1.224 46.319 45.100 -0.009 0.000 0.788 47 G HN 0.471 nan 8.290 nan 0.000 0.560 48 L N 0.919 122.119 121.223 -0.038 0.000 2.081 48 L HA -0.144 4.195 4.340 -0.002 0.000 0.212 48 L C 3.370 180.187 176.870 -0.089 0.000 1.080 48 L CA 1.235 56.016 54.840 -0.099 0.000 0.754 48 L CB -0.369 41.655 42.059 -0.059 0.000 0.893 48 L HN 0.330 nan 8.230 nan 0.000 0.433 49 A N -0.287 122.511 122.820 -0.037 0.000 1.872 49 A HA -0.069 4.250 4.320 -0.002 0.000 0.214 49 A C 2.562 180.080 177.584 -0.111 0.000 1.187 49 A CA 1.434 53.465 52.037 -0.010 0.000 0.614 49 A CB -0.755 18.257 19.000 0.020 0.000 0.826 49 A HN 0.362 nan 8.150 nan 0.000 0.442 50 A N -0.337 122.416 122.820 -0.111 0.000 1.865 50 A HA -0.078 4.240 4.320 -0.002 0.000 0.217 50 A C 2.235 179.812 177.584 -0.011 0.000 1.191 50 A CA 1.993 53.969 52.037 -0.103 0.000 0.623 50 A CB -1.175 17.768 19.000 -0.095 0.000 0.826 50 A HN 0.427 nan 8.150 nan 0.000 0.444 51 V N -0.135 119.769 119.914 -0.017 0.000 2.282 51 V HA -0.321 3.798 4.120 -0.002 0.000 0.249 51 V C 3.066 179.100 176.094 -0.100 0.000 1.057 51 V CA 2.246 64.513 62.300 -0.054 0.000 1.032 51 V CB -1.324 30.355 31.823 -0.240 0.000 0.645 51 V HN 0.663 nan 8.190 nan 0.000 0.447 52 A N -0.638 122.113 122.820 -0.116 0.000 1.858 52 A HA -0.247 4.072 4.320 -0.002 0.000 0.216 52 A C 2.123 179.665 177.584 -0.069 0.000 1.190 52 A CA 2.107 54.107 52.037 -0.063 0.000 0.617 52 A CB -0.779 18.261 19.000 0.067 0.000 0.827 52 A HN 0.529 nan 8.150 nan 0.000 0.443 53 F N 1.159 120.895 119.950 -0.357 0.000 2.069 53 F HA -0.255 4.271 4.527 -0.002 0.000 0.298 53 F C 1.982 177.658 175.800 -0.207 0.000 1.113 53 F CA 2.369 60.086 58.000 -0.471 0.000 1.214 53 F CB -0.380 38.218 39.000 -0.670 0.000 0.978 53 F HN 0.352 nan 8.300 nan 0.000 0.474 54 D N 0.398 120.813 120.400 0.025 0.000 2.126 54 D HA -0.232 4.407 4.640 -0.002 0.000 0.190 54 D C 2.076 178.343 176.300 -0.055 0.000 1.001 54 D CA 1.755 55.769 54.000 0.022 0.000 0.841 54 D CB -0.167 40.710 40.800 0.129 0.000 0.949 54 D HN 0.210 nan 8.370 nan 0.000 0.446 55 K N -0.232 120.142 120.400 -0.043 0.000 2.097 55 K HA -0.026 4.293 4.320 -0.002 0.000 0.205 55 K C 2.227 178.821 176.600 -0.009 0.000 1.050 55 K CA 1.062 57.346 56.287 -0.005 0.000 0.938 55 K CB -0.714 31.783 32.500 -0.005 0.000 0.718 55 K HN 0.280 nan 8.250 nan 0.000 0.442 56 G N 1.415 110.143 108.800 -0.120 0.000 2.433 56 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.216 56 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.216 56 G C 1.715 176.560 174.900 -0.091 0.000 1.186 56 G CA 0.945 45.964 45.100 -0.135 0.000 0.779 56 G HN 0.106 nan 8.290 nan 0.000 0.543 57 V N 1.735 121.478 119.914 -0.284 0.000 2.332 57 V HA -0.162 3.957 4.120 -0.002 0.000 0.248 57 V C 3.342 179.419 176.094 -0.028 0.000 1.055 57 V CA 2.073 64.245 62.300 -0.213 0.000 1.038 57 V CB -1.072 30.557 31.823 -0.324 0.000 0.651 57 V HN 0.497 nan 8.190 nan 0.000 0.450 58 A N -0.752 122.072 122.820 0.007 0.000 1.865 58 A HA -0.312 4.006 4.320 -0.002 0.000 0.217 58 A C 1.978 179.627 177.584 0.107 0.000 1.191 58 A CA 2.178 54.252 52.037 0.062 0.000 0.623 58 A CB -1.119 17.924 19.000 0.072 0.000 0.826 58 A HN 0.710 nan 8.150 nan 0.000 0.444 59 W N 0.399 121.671 121.300 -0.045 0.000 2.321 59 W HA -0.220 4.439 4.660 -0.002 0.000 0.306 59 W C 1.834 178.334 176.519 -0.031 0.000 1.217 59 W CA 2.244 59.570 57.345 -0.032 0.000 1.257 59 W CB -0.232 29.207 29.460 -0.034 0.000 1.145 59 W HN 0.291 nan 8.180 nan 0.000 0.509 60 L N -0.329 121.057 121.223 0.271 0.000 2.095 60 L HA -0.170 4.169 4.340 -0.002 0.000 0.204 60 L C 2.567 179.443 176.870 0.011 0.000 1.080 60 L CA 1.351 56.282 54.840 0.151 0.000 0.759 60 L CB -1.085 41.090 42.059 0.193 0.000 0.914 60 L HN -0.053 nan 8.230 nan 0.000 0.439 61 Q N -0.180 119.632 119.800 0.021 0.000 2.197 61 Q HA -0.253 4.086 4.340 -0.002 0.000 0.207 61 Q C 1.962 177.945 176.000 -0.029 0.000 0.984 61 Q CA 1.932 57.741 55.803 0.009 0.000 0.869 61 Q CB -0.224 28.531 28.738 0.027 0.000 0.906 61 Q HN 0.502 nan 8.270 nan 0.000 0.426 62 N N -0.948 117.705 118.700 -0.079 0.000 2.135 62 N HA -0.167 4.572 4.740 -0.002 0.000 0.186 62 N C 1.674 177.057 175.510 -0.212 0.000 1.027 62 N CA 0.594 53.561 53.050 -0.137 0.000 0.849 62 N CB 0.251 38.631 38.487 -0.177 0.000 1.002 62 N HN 0.167 nan 8.380 nan 0.000 0.425 63 Q N 0.935 120.533 119.800 -0.337 0.000 2.096 63 Q HA -0.158 4.181 4.340 -0.002 0.000 0.204 63 Q C 1.955 177.841 176.000 -0.189 0.000 0.982 63 Q CA 1.322 56.910 55.803 -0.358 0.000 0.850 63 Q CB -0.465 27.992 28.738 -0.469 0.000 0.901 63 Q HN 0.433 nan 8.270 nan 0.000 0.422 64 R N -0.147 120.286 120.500 -0.111 0.000 2.096 64 R HA -0.030 4.309 4.340 -0.002 0.000 0.235 64 R C 2.352 178.646 176.300 -0.011 0.000 1.127 64 R CA 1.283 57.359 56.100 -0.040 0.000 0.968 64 R CB -0.292 30.009 30.300 0.001 0.000 0.861 64 R HN 0.183 nan 8.270 nan 0.000 0.440 65 M N -0.303 119.288 119.600 -0.015 0.000 2.159 65 M HA -0.075 4.404 4.480 -0.002 0.000 0.263 65 M C 2.176 178.473 176.300 -0.004 0.000 1.063 65 M CA 1.805 57.117 55.300 0.020 0.000 1.110 65 M CB -0.180 32.424 32.600 0.007 0.000 1.374 65 M HN 0.310 nan 8.290 nan 0.000 0.411 66 G N -1.095 107.656 108.800 -0.081 0.000 2.448 66 G HA2 -0.039 3.919 3.960 -0.002 0.000 0.218 66 G HA3 -0.039 3.919 3.960 -0.002 0.000 0.218 66 G C 1.515 176.311 174.900 -0.174 0.000 1.135 66 G CA 0.779 45.797 45.100 -0.136 0.000 0.784 66 G HN 0.555 nan 8.290 nan 0.000 0.543 67 A N 0.640 123.388 122.820 -0.120 0.000 1.897 67 A HA 0.208 4.527 4.320 -0.002 0.000 0.215 67 A C 2.305 179.899 177.584 0.017 0.000 1.181 67 A CA 0.802 52.792 52.037 -0.077 0.000 0.620 67 A CB -0.350 18.619 19.000 -0.051 0.000 0.821 67 A HN 0.311 nan 8.150 nan 0.000 0.443 68 L N -0.260 120.989 121.223 0.042 0.000 2.265 68 L HA -0.139 4.200 4.340 -0.002 0.000 0.215 68 L C 2.308 179.262 176.870 0.140 0.000 1.117 68 L CA 0.551 55.445 54.840 0.090 0.000 0.782 68 L CB -0.286 41.881 42.059 0.179 0.000 0.914 68 L HN 0.245 nan 8.230 nan 0.000 0.441 69 V N -1.245 118.749 119.914 0.133 0.000 2.379 69 V HA -0.265 3.854 4.120 -0.002 0.000 0.245 69 V C 2.176 178.405 176.094 0.225 0.000 1.044 69 V CA 1.520 63.921 62.300 0.167 0.000 1.036 69 V CB -0.653 31.263 31.823 0.155 0.000 0.664 69 V HN 0.503 nan 8.190 nan 0.000 0.453 70 H N 0.176 119.261 119.070 0.027 0.000 2.524 70 H HA -0.030 4.525 4.556 -0.002 0.000 0.282 70 H C 1.380 176.719 175.328 0.018 0.000 1.016 70 H CA 1.309 57.367 56.048 0.018 0.000 1.270 70 H CB 0.292 30.058 29.762 0.007 0.000 1.394 70 H HN 0.582 nan 8.280 nan 0.000 0.568 71 T N -2.870 111.761 114.554 0.130 0.000 3.448 71 T HA 0.480 4.828 4.350 -0.002 0.000 0.271 71 T C 1.225 175.968 174.700 0.072 0.000 1.002 71 T CA -0.048 62.095 62.100 0.071 0.000 0.995 71 T CB 0.594 69.486 68.868 0.039 0.000 1.153 71 T HN 0.206 nan 8.240 nan 0.000 0.510 72 A N 1.661 124.538 122.820 0.095 0.000 2.172 72 A HA 0.033 4.352 4.320 -0.002 0.000 0.216 72 A C 1.775 179.427 177.584 0.114 0.000 1.154 72 A CA 1.052 53.163 52.037 0.123 0.000 0.701 72 A CB -0.275 18.799 19.000 0.123 0.000 0.789 72 A HN 0.819 nan 8.150 nan 0.000 0.465 73 D N -0.133 120.317 120.400 0.082 0.000 2.230 73 D HA -0.105 4.534 4.640 -0.002 0.000 0.274 73 D C 0.429 176.786 176.300 0.095 0.000 1.222 73 D CA -0.423 53.623 54.000 0.075 0.000 0.943 73 D CB -1.194 39.634 40.800 0.048 0.000 0.920 73 D HN 0.306 nan 8.370 nan 0.000 0.300 74 N N 0.740 119.483 118.700 0.072 0.000 1.981 74 N HA -0.213 4.526 4.740 -0.002 0.000 0.289 74 N C 0.542 176.116 175.510 0.107 0.000 1.371 74 N CA -0.142 52.954 53.050 0.077 0.000 0.932 74 N CB -0.002 38.508 38.487 0.038 0.000 1.309 74 N HN 0.238 nan 8.380 nan 0.000 0.487 75 Y N 5.963 126.261 120.300 -0.003 0.000 2.030 75 Y HA -0.152 4.396 4.550 -0.002 0.000 0.274 75 Y C -0.999 174.875 175.900 -0.043 0.000 1.153 75 Y CA 1.497 59.590 58.100 -0.011 0.000 1.115 75 Y CB -1.179 37.291 38.460 0.017 0.000 0.969 75 Y HN 0.571 nan 8.280 nan 0.000 0.488 76 P HA -0.169 nan 4.420 nan 0.000 0.219 76 P C 1.845 179.047 177.300 -0.163 0.000 1.146 76 P CA 1.467 64.433 63.100 -0.224 0.000 0.808 76 P CB -0.214 31.418 31.700 -0.114 0.000 0.779 77 L N -0.166 121.002 121.223 -0.091 0.000 2.083 77 L HA -0.135 4.203 4.340 -0.002 0.000 0.209 77 L C 1.840 178.652 176.870 -0.097 0.000 1.083 77 L CA 1.742 56.540 54.840 -0.070 0.000 0.752 77 L CB -1.426 40.617 42.059 -0.027 0.000 0.899 77 L HN -0.113 nan 8.230 nan 0.000 0.433 78 L N -2.213 118.930 121.223 -0.134 0.000 2.044 78 L HA -0.069 4.270 4.340 -0.002 0.000 0.205 78 L C 2.263 178.939 176.870 -0.322 0.000 1.075 78 L CA 1.668 56.378 54.840 -0.217 0.000 0.747 78 L CB -1.687 40.220 42.059 -0.253 0.000 0.903 78 L HN 0.149 nan 8.230 nan 0.000 0.435 79 L N -0.085 120.913 121.223 -0.376 0.000 2.127 79 L HA -0.173 4.165 4.340 -0.002 0.000 0.211 79 L C 2.484 179.275 176.870 -0.132 0.000 1.089 79 L CA 1.687 56.338 54.840 -0.316 0.000 0.757 79 L CB -1.335 40.506 42.059 -0.364 0.000 0.899 79 L HN 0.427 nan 8.230 nan 0.000 0.434 80 T N -0.184 114.295 114.554 -0.125 0.000 2.732 80 T HA -0.132 4.216 4.350 -0.002 0.000 0.261 80 T C 1.962 176.668 174.700 0.010 0.000 1.040 80 T CA 1.539 63.601 62.100 -0.063 0.000 1.145 80 T CB -0.450 68.362 68.868 -0.093 0.000 0.866 80 T HN 0.343 nan 8.240 nan 0.000 0.427 81 V N 1.048 120.947 119.914 -0.026 0.000 2.594 81 V HA 0.004 4.122 4.120 -0.002 0.000 0.253 81 V C 2.607 178.714 176.094 0.021 0.000 1.069 81 V CA 1.381 63.682 62.300 0.003 0.000 1.082 81 V CB -1.582 30.234 31.823 -0.013 0.000 0.680 81 V HN 0.436 nan 8.190 nan 0.000 0.469 82 A N 0.087 122.900 122.820 -0.011 0.000 1.873 82 A HA -0.081 4.237 4.320 -0.002 0.000 0.215 82 A C 2.050 179.681 177.584 0.079 0.000 1.186 82 A CA 1.849 53.894 52.037 0.014 0.000 0.616 82 A CB -0.853 18.117 19.000 -0.051 0.000 0.823 82 A HN 0.604 nan 8.150 nan 0.000 0.442 83 F N 0.824 120.754 119.950 -0.033 0.000 2.051 83 F HA -0.150 4.376 4.527 -0.002 0.000 0.296 83 F C 2.034 177.839 175.800 0.008 0.000 1.122 83 F CA 1.856 59.852 58.000 -0.007 0.000 1.201 83 F CB -0.375 38.610 39.000 -0.024 0.000 0.978 83 F HN 0.133 nan 8.300 nan 0.000 0.472 84 L N -1.017 120.421 121.223 0.357 0.000 2.083 84 L HA -0.290 4.048 4.340 -0.002 0.000 0.209 84 L C 2.622 179.576 176.870 0.139 0.000 1.083 84 L CA 1.240 56.229 54.840 0.247 0.000 0.752 84 L CB -1.310 40.831 42.059 0.136 0.000 0.899 84 L HN 0.285 nan 8.230 nan 0.000 0.433 85 C N -0.738 118.618 119.300 0.093 0.000 2.432 85 C HA -0.143 4.316 4.460 -0.002 0.000 0.277 85 C C 3.153 178.180 174.990 0.062 0.000 1.249 85 C CA 1.205 60.260 59.018 0.063 0.000 1.725 85 C CB -0.670 27.094 27.740 0.041 0.000 2.028 85 C HN 0.486 nan 8.230 nan 0.000 0.477 86 S N 0.446 116.167 115.700 0.036 0.000 2.414 86 S HA 0.019 4.488 4.470 -0.002 0.000 0.227 86 S C 2.134 176.737 174.600 0.004 0.000 1.022 86 S CA 1.000 59.206 58.200 0.010 0.000 0.958 86 S CB -0.387 62.787 63.200 -0.043 0.000 0.797 86 S HN 0.670 nan 8.310 nan 0.000 0.493 87 A N 1.466 124.273 122.820 -0.023 0.000 1.841 87 A HA -0.091 4.228 4.320 -0.002 0.000 0.216 87 A C 2.319 179.971 177.584 0.113 0.000 1.199 87 A CA 1.801 53.859 52.037 0.035 0.000 0.621 87 A CB -1.216 17.897 19.000 0.188 0.000 0.835 87 A HN 0.309 nan 8.150 nan 0.000 0.445 88 V N 0.018 120.008 119.914 0.127 0.000 2.282 88 V HA -0.287 3.831 4.120 -0.002 0.000 0.249 88 V C 2.603 178.811 176.094 0.191 0.000 1.057 88 V CA 2.198 64.583 62.300 0.141 0.000 1.032 88 V CB -0.709 31.179 31.823 0.109 0.000 0.645 88 V HN 0.559 nan 8.190 nan 0.000 0.447 89 L N -0.591 120.730 121.223 0.165 0.000 2.141 89 L HA -0.099 4.240 4.340 -0.002 0.000 0.209 89 L C 2.619 179.669 176.870 0.301 0.000 1.094 89 L CA 1.158 56.121 54.840 0.205 0.000 0.763 89 L CB -0.662 41.475 42.059 0.130 0.000 0.908 89 L HN 0.374 nan 8.230 nan 0.000 0.437 90 A N 0.187 123.162 122.820 0.259 0.000 1.841 90 A HA -0.235 4.084 4.320 -0.002 0.000 0.214 90 A C 2.299 180.156 177.584 0.455 0.000 1.195 90 A CA 1.634 53.880 52.037 0.348 0.000 0.611 90 A CB -0.494 18.667 19.000 0.268 0.000 0.835 90 A HN 0.282 nan 8.150 nan 0.000 0.443 91 M N -1.841 117.941 119.600 0.304 0.000 2.089 91 M HA -0.190 4.288 4.480 -0.002 0.000 0.257 91 M C 2.192 178.703 176.300 0.352 0.000 1.071 91 M CA 2.224 57.683 55.300 0.265 0.000 1.096 91 M CB -0.668 32.029 32.600 0.161 0.000 1.330 91 M HN 0.528 nan 8.290 nan 0.000 0.403 92 F N 1.005 121.091 119.950 0.226 0.000 2.154 92 F HA -0.147 4.378 4.527 -0.002 0.000 0.301 92 F C 2.104 178.085 175.800 0.302 0.000 1.087 92 F CA 1.828 59.983 58.000 0.257 0.000 1.274 92 F CB -0.528 38.596 39.000 0.206 0.000 1.009 92 F HN 0.064 nan 8.300 nan 0.000 0.485 93 G N -1.345 107.684 108.800 0.381 0.000 2.395 93 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.214 93 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.214 93 G C 1.337 176.281 174.900 0.073 0.000 1.177 93 G CA 0.704 45.935 45.100 0.218 0.000 0.794 93 G HN 0.424 nan 8.290 nan 0.000 0.532 94 Y N -0.139 120.200 120.300 0.065 0.000 2.165 94 Y HA -0.071 4.478 4.550 -0.002 0.000 0.286 94 Y C 2.364 178.200 175.900 -0.106 0.000 1.155 94 Y CA 1.390 59.473 58.100 -0.029 0.000 1.164 94 Y CB -0.555 37.933 38.460 0.047 0.000 0.978 94 Y HN 0.250 nan 8.280 nan 0.000 0.513 95 F N -0.282 119.665 119.950 -0.005 0.000 2.031 95 F HA -0.257 4.269 4.527 -0.002 0.000 0.295 95 F C 2.184 177.867 175.800 -0.195 0.000 1.133 95 F CA 1.216 59.139 58.000 -0.127 0.000 1.188 95 F CB -0.498 38.435 39.000 -0.112 0.000 0.974 95 F HN -0.096 nan 8.300 nan 0.000 0.473 96 L N 0.287 121.291 121.223 -0.365 0.000 2.197 96 L HA -0.216 4.123 4.340 -0.002 0.000 0.215 96 L C 2.164 178.886 176.870 -0.247 0.000 1.095 96 L CA 1.268 55.900 54.840 -0.346 0.000 0.764 96 L CB -1.089 40.813 42.059 -0.263 0.000 0.897 96 L HN 0.199 nan 8.230 nan 0.000 0.436 97 V N -1.122 118.637 119.914 -0.257 0.000 2.341 97 V HA -0.103 4.015 4.120 -0.002 0.000 0.240 97 V C 2.562 178.443 176.094 -0.355 0.000 1.035 97 V CA 0.788 62.935 62.300 -0.254 0.000 1.033 97 V CB -0.396 31.275 31.823 -0.252 0.000 0.678 97 V HN 0.306 nan 8.190 nan 0.000 0.464 98 R N 0.535 120.767 120.500 -0.448 0.000 2.127 98 R HA -0.168 4.171 4.340 -0.002 0.000 0.238 98 R C 2.164 178.180 176.300 -0.473 0.000 1.134 98 R CA 1.477 57.271 56.100 -0.510 0.000 0.975 98 R CB -0.459 29.523 30.300 -0.529 0.000 0.865 98 R HN 0.401 nan 8.270 nan 0.000 0.447 99 K N -0.438 119.568 120.400 -0.657 0.000 2.044 99 K HA -0.038 4.280 4.320 -0.002 0.000 0.204 99 K C 1.306 177.420 176.600 -0.811 0.000 1.045 99 K CA 1.318 57.062 56.287 -0.906 0.000 0.951 99 K CB 0.018 31.533 32.500 -1.642 0.000 0.738 99 K HN 0.148 nan 8.250 nan 0.000 0.443 100 Y N -1.529 118.570 120.300 -0.334 0.000 2.430 100 Y HA 0.512 5.061 4.550 -0.002 0.000 0.248 100 Y C -0.271 175.531 175.900 -0.163 0.000 1.108 100 Y CA -0.208 57.762 58.100 -0.217 0.000 1.264 100 Y CB 1.313 39.653 38.460 -0.200 0.000 1.172 100 Y HN 0.048 nan 8.280 nan 0.000 0.520 101 A N 0.233 123.009 122.820 -0.073 0.000 2.686 101 A HA 0.412 4.730 4.320 -0.002 0.000 0.299 101 A C -2.615 174.888 177.584 -0.136 0.000 1.151 101 A CA -0.872 51.114 52.037 -0.085 0.000 0.851 101 A CB 0.430 19.392 19.000 -0.063 0.000 1.448 101 A HN -0.063 nan 8.150 nan 0.000 0.404 102 P HA -0.094 nan 4.420 nan 0.000 0.229 102 P C 1.152 178.378 177.300 -0.122 0.000 1.160 102 P CA 1.277 64.271 63.100 -0.177 0.000 0.777 102 P CB 0.204 31.808 31.700 -0.161 0.000 0.814 103 E N 0.180 120.323 120.200 -0.095 0.000 2.268 103 E HA -0.043 4.305 4.350 -0.002 0.000 0.195 103 E C 1.484 178.036 176.600 -0.081 0.000 0.995 103 E CA 0.916 57.270 56.400 -0.076 0.000 0.836 103 E CB -0.763 28.893 29.700 -0.073 0.000 0.763 103 E HN 0.103 nan 8.360 nan 0.000 0.491 104 A N 1.506 124.270 122.820 -0.094 0.000 2.415 104 A HA 0.365 4.683 4.320 -0.002 0.000 0.248 104 A C 1.009 178.535 177.584 -0.097 0.000 1.299 104 A CA 0.088 52.074 52.037 -0.086 0.000 0.899 104 A CB -0.190 18.766 19.000 -0.072 0.000 0.997 104 A HN 0.270 nan 8.150 nan 0.000 0.506 105 G N -1.739 106.991 108.800 -0.117 0.000 2.599 105 G HA2 0.527 4.486 3.960 -0.002 0.000 0.264 105 G HA3 0.527 4.486 3.960 -0.002 0.000 0.264 105 G C 0.888 175.722 174.900 -0.111 0.000 1.200 105 G CA 0.159 45.176 45.100 -0.138 0.000 0.896 105 G HN 1.379 nan 8.290 nan 0.000 0.536 106 G N -0.263 108.447 108.800 -0.150 0.000 2.596 106 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.295 106 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.295 106 G C 1.601 176.518 174.900 0.028 0.000 1.240 106 G CA 1.337 46.296 45.100 -0.234 0.000 0.985 106 G HN 1.701 nan 8.290 nan 0.000 0.555 107 S N -0.423 115.420 115.700 0.239 0.000 2.355 107 S HA 0.300 4.769 4.470 -0.002 0.000 0.210 107 S C 2.330 176.978 174.600 0.081 0.000 1.035 107 S CA 3.364 61.786 58.200 0.370 0.000 1.011 107 S CB -0.644 62.880 63.200 0.540 0.000 1.000 107 S HN 2.831 nan 8.310 nan 0.000 0.423 108 G N -0.010 108.791 108.800 0.002 0.000 2.380 108 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.197 108 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.197 108 G C 0.943 175.763 174.900 -0.134 0.000 1.001 108 G CA 0.249 45.307 45.100 -0.070 0.000 0.668 108 G HN 0.508 nan 8.290 nan 0.000 0.483 109 I N 1.839 122.270 120.570 -0.232 0.000 2.286 109 I HA -0.080 4.089 4.170 -0.002 0.000 0.248 109 I C 0.083 175.983 176.117 -0.362 0.000 1.115 109 I CA 1.734 62.799 61.300 -0.392 0.000 1.392 109 I CB -0.978 36.569 38.000 -0.756 0.000 1.065 109 I HN 0.187 nan 8.210 nan 0.000 0.418 110 P HA -0.172 nan 4.420 nan 0.000 0.215 110 P C 1.468 178.731 177.300 -0.061 0.000 1.157 110 P CA 1.366 64.408 63.100 -0.097 0.000 0.868 110 P CB 0.079 31.799 31.700 0.033 0.000 0.788 111 E N -0.383 119.780 120.200 -0.062 0.000 2.058 111 E HA -0.173 4.176 4.350 -0.002 0.000 0.194 111 E C 1.820 178.387 176.600 -0.055 0.000 0.997 111 E CA 1.250 57.621 56.400 -0.049 0.000 0.801 111 E CB -0.993 28.675 29.700 -0.055 0.000 0.746 111 E HN 0.170 nan 8.360 nan 0.000 0.450 112 I N 0.488 121.010 120.570 -0.080 0.000 2.394 112 I HA -0.192 3.976 4.170 -0.002 0.000 0.251 112 I C 2.146 178.222 176.117 -0.068 0.000 1.136 112 I CA 0.996 62.253 61.300 -0.073 0.000 1.425 112 I CB -0.236 37.711 38.000 -0.088 0.000 1.079 112 I HN 0.097 nan 8.210 nan 0.000 0.425 113 E N 0.998 121.147 120.200 -0.084 0.000 2.051 113 E HA -0.172 4.177 4.350 -0.002 0.000 0.192 113 E C 2.426 179.007 176.600 -0.032 0.000 0.991 113 E CA 1.232 57.590 56.400 -0.071 0.000 0.799 113 E CB -0.379 29.284 29.700 -0.061 0.000 0.748 113 E HN 0.606 nan 8.360 nan 0.000 0.449 114 G N 1.208 109.999 108.800 -0.015 0.000 2.446 114 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.217 114 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.217 114 G C 1.695 176.602 174.900 0.011 0.000 1.168 114 G CA 0.995 46.098 45.100 0.005 0.000 0.771 114 G HN 0.361 nan 8.290 nan 0.000 0.551 115 A N 0.334 123.155 122.820 0.002 0.000 1.986 115 A HA 0.041 4.359 4.320 -0.002 0.000 0.220 115 A C 2.392 180.016 177.584 0.067 0.000 1.171 115 A CA 1.421 53.471 52.037 0.021 0.000 0.640 115 A CB -0.343 18.657 19.000 0.000 0.000 0.811 115 A HN 0.379 nan 8.150 nan 0.000 0.451 116 L N -0.927 120.322 121.223 0.043 0.000 2.240 116 L HA -0.025 4.314 4.340 -0.002 0.000 0.211 116 L C 1.985 178.846 176.870 -0.014 0.000 1.106 116 L CA 0.685 55.556 54.840 0.053 0.000 0.793 116 L CB -0.162 41.856 42.059 -0.068 0.000 0.927 116 L HN 0.250 nan 8.230 nan 0.000 0.446 117 E N -0.249 119.955 120.200 0.007 0.000 2.502 117 E HA -0.111 4.238 4.350 -0.002 0.000 0.194 117 E C -0.038 176.606 176.600 0.074 0.000 1.062 117 E CA 0.196 56.608 56.400 0.020 0.000 0.867 117 E CB 0.024 29.739 29.700 0.026 0.000 0.888 117 E HN 0.327 nan 8.360 nan 0.000 0.510 118 D N 0.192 120.661 120.400 0.115 0.000 3.039 118 D HA -0.200 4.439 4.640 -0.002 0.000 0.222 118 D C 0.737 177.071 176.300 0.056 0.000 1.179 118 D CA 0.632 54.690 54.000 0.096 0.000 0.880 118 D CB -0.515 40.351 40.800 0.110 0.000 1.115 118 D HN 0.255 nan 8.370 nan 0.000 0.416 119 Q N -0.563 119.264 119.800 0.045 0.000 2.360 119 Q HA 0.117 4.456 4.340 -0.002 0.000 0.202 119 Q C 0.590 176.604 176.000 0.024 0.000 0.915 119 Q CA 0.577 56.399 55.803 0.032 0.000 0.943 119 Q CB 0.741 29.496 28.738 0.029 0.000 1.064 119 Q HN 0.327 nan 8.270 nan 0.000 0.511 120 R N 0.416 120.929 120.500 0.022 0.000 2.698 120 R HA 0.513 4.852 4.340 -0.002 0.000 0.275 120 R C -2.648 173.656 176.300 0.008 0.000 1.001 120 R CA -1.774 54.332 56.100 0.010 0.000 0.896 120 R CB 1.340 31.639 30.300 -0.001 0.000 1.218 120 R HN -0.093 nan 8.270 nan 0.000 0.462 121 P HA 0.325 nan 4.420 nan 0.000 0.287 121 P C -0.410 176.856 177.300 -0.057 0.000 1.270 121 P CA -0.662 62.433 63.100 -0.009 0.000 0.844 121 P CB 1.075 32.778 31.700 0.006 0.000 1.068 122 V N 2.157 122.028 119.914 -0.072 0.000 2.180 122 V HA 0.307 4.426 4.120 -0.002 0.000 0.265 122 V C 0.814 176.707 176.094 -0.334 0.000 1.214 122 V CA -0.514 61.719 62.300 -0.112 0.000 1.130 122 V CB -0.703 31.114 31.823 -0.011 0.000 1.266 122 V HN 0.398 nan 8.190 nan 0.000 0.473 123 R N 3.638 123.825 120.500 -0.522 0.000 3.688 123 R HA 0.078 4.417 4.340 -0.002 0.000 0.194 123 R C 1.307 176.858 176.300 -1.248 0.000 1.677 123 R CA -0.205 55.159 56.100 -1.226 0.000 1.351 123 R CB 0.083 29.961 30.300 -0.704 0.000 1.338 123 R HN 0.931 nan 8.270 nan 0.000 0.731 124 W N 1.630 122.289 121.300 -1.069 0.000 2.358 124 W HA -0.211 4.448 4.660 -0.002 0.000 0.303 124 W C 0.855 177.173 176.519 -0.334 0.000 1.208 124 W CA 0.544 57.587 57.345 -0.504 0.000 1.274 124 W CB -1.192 28.114 29.460 -0.257 0.000 1.138 124 W HN 0.496 nan 8.180 nan 0.000 0.515 125 W N 1.811 122.777 121.300 -0.556 0.000 2.321 125 W HA -0.104 4.554 4.660 -0.002 0.000 0.285 125 W C 2.122 178.537 176.519 -0.173 0.000 1.213 125 W CA 1.786 58.866 57.345 -0.442 0.000 1.205 125 W CB -1.465 27.547 29.460 -0.746 0.000 1.134 125 W HN -0.156 nan 8.180 nan 0.000 0.549 126 R N 0.221 120.556 120.500 -0.274 0.000 2.072 126 R HA 0.068 4.407 4.340 -0.002 0.000 0.214 126 R C 2.311 178.568 176.300 -0.072 0.000 1.168 126 R CA 1.009 57.053 56.100 -0.094 0.000 1.020 126 R CB -0.778 29.472 30.300 -0.083 0.000 0.914 126 R HN 0.096 nan 8.270 nan 0.000 0.449 127 V N 2.293 122.130 119.914 -0.128 0.000 2.261 127 V HA -0.245 3.874 4.120 -0.002 0.000 0.246 127 V C 2.401 178.519 176.094 0.040 0.000 1.047 127 V CA 1.681 63.949 62.300 -0.053 0.000 1.015 127 V CB -0.558 31.210 31.823 -0.092 0.000 0.642 127 V HN 0.256 nan 8.190 nan 0.000 0.446 128 L N 0.568 121.839 121.223 0.081 0.000 1.980 128 L HA -0.223 4.115 4.340 -0.002 0.000 0.232 128 L C 0.241 177.264 176.870 0.254 0.000 1.092 128 L CA 2.557 57.501 54.840 0.173 0.000 0.808 128 L CB -2.308 39.883 42.059 0.221 0.000 0.908 128 L HN 0.365 nan 8.230 nan 0.000 0.442 129 P HA -0.071 nan 4.420 nan 0.000 0.223 129 P C 1.862 179.364 177.300 0.337 0.000 1.151 129 P CA 1.052 64.339 63.100 0.313 0.000 0.787 129 P CB 0.100 31.867 31.700 0.111 0.000 0.788 130 V N 0.561 120.580 119.914 0.174 0.000 2.283 130 V HA -0.187 3.932 4.120 -0.002 0.000 0.243 130 V C 2.743 178.939 176.094 0.169 0.000 1.039 130 V CA 2.010 64.386 62.300 0.127 0.000 1.016 130 V CB -0.955 30.888 31.823 0.034 0.000 0.650 130 V HN 0.056 nan 8.190 nan 0.000 0.449 131 K N -0.127 120.353 120.400 0.133 0.000 2.002 131 K HA -0.157 4.161 4.320 -0.002 0.000 0.209 131 K C 1.892 178.604 176.600 0.186 0.000 1.048 131 K CA 1.588 57.926 56.287 0.086 0.000 0.930 131 K CB -0.783 31.709 32.500 -0.014 0.000 0.714 131 K HN 0.246 nan 8.250 nan 0.000 0.438 132 F N 0.344 120.337 119.950 0.072 0.000 2.021 132 F HA -0.262 4.264 4.527 -0.002 0.000 0.297 132 F C 1.863 177.746 175.800 0.139 0.000 1.152 132 F CA 2.052 60.101 58.000 0.082 0.000 1.201 132 F CB -0.898 38.091 39.000 -0.018 0.000 0.951 132 F HN 0.062 nan 8.300 nan 0.000 0.504 133 F N -0.059 120.256 119.950 0.609 0.000 2.407 133 F HA 0.046 4.571 4.527 -0.002 0.000 0.299 133 F C 2.493 178.577 175.800 0.474 0.000 1.097 133 F CA 0.873 59.168 58.000 0.492 0.000 1.422 133 F CB -1.173 38.048 39.000 0.369 0.000 1.067 133 F HN 0.103 nan 8.300 nan 0.000 0.539 134 G N -0.061 109.021 108.800 0.471 0.000 2.394 134 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.214 134 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.214 134 G C 2.040 177.118 174.900 0.296 0.000 1.176 134 G CA 0.692 45.975 45.100 0.304 0.000 0.786 134 G HN 0.437 nan 8.290 nan 0.000 0.533 135 G N 1.042 110.033 108.800 0.320 0.000 2.446 135 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.217 135 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.217 135 G C 1.755 176.858 174.900 0.338 0.000 1.168 135 G CA 0.956 46.296 45.100 0.400 0.000 0.771 135 G HN 0.307 nan 8.290 nan 0.000 0.551 136 L N 1.455 122.837 121.223 0.265 0.000 2.103 136 L HA -0.092 4.247 4.340 -0.002 0.000 0.215 136 L C 2.958 179.888 176.870 0.099 0.000 1.080 136 L CA 2.092 56.921 54.840 -0.019 0.000 0.764 136 L CB -0.756 41.334 42.059 0.053 0.000 0.890 136 L HN 0.281 nan 8.230 nan 0.000 0.435 137 G N -2.327 106.625 108.800 0.252 0.000 2.395 137 G HA2 -0.182 3.776 3.960 -0.002 0.000 0.214 137 G HA3 -0.182 3.776 3.960 -0.002 0.000 0.214 137 G C 1.555 176.584 174.900 0.214 0.000 1.177 137 G CA 0.993 46.258 45.100 0.275 0.000 0.794 137 G HN 0.456 nan 8.290 nan 0.000 0.532 138 T N 0.097 114.775 114.554 0.206 0.000 2.812 138 T HA 0.075 4.423 4.350 -0.002 0.000 0.264 138 T C 2.310 177.094 174.700 0.140 0.000 1.042 138 T CA 0.618 62.820 62.100 0.170 0.000 1.140 138 T CB -0.234 68.706 68.868 0.120 0.000 0.870 138 T HN -0.004 nan 8.240 nan 0.000 0.445 139 L N 1.575 122.878 121.223 0.133 0.000 1.988 139 L HA 0.099 4.438 4.340 -0.002 0.000 0.207 139 L C 3.105 180.005 176.870 0.049 0.000 1.071 139 L CA 2.270 57.166 54.840 0.095 0.000 0.744 139 L CB -1.788 40.328 42.059 0.096 0.000 0.893 139 L HN 0.516 nan 8.230 nan 0.000 0.433 140 G N -0.947 107.865 108.800 0.019 0.000 2.535 140 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.218 140 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.218 140 G C 1.394 176.328 174.900 0.057 0.000 1.122 140 G CA 0.717 45.833 45.100 0.025 0.000 0.769 140 G HN 0.535 nan 8.290 nan 0.000 0.549 141 G N -0.650 108.195 108.800 0.076 0.000 2.880 141 G HA2 0.376 4.334 3.960 -0.002 0.000 0.209 141 G HA3 0.376 4.334 3.960 -0.002 0.000 0.209 141 G C 1.138 176.076 174.900 0.063 0.000 1.157 141 G CA 0.409 45.553 45.100 0.074 0.000 0.779 141 G HN 1.326 nan 8.290 nan 0.000 0.539 142 G N -0.009 108.831 108.800 0.067 0.000 2.171 142 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.238 142 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.238 142 G C 0.311 175.253 174.900 0.071 0.000 1.039 142 G CA 0.137 45.276 45.100 0.066 0.000 0.759 142 G HN 0.391 nan 8.290 nan 0.000 0.501 143 M N -0.150 119.501 119.600 0.085 0.000 2.241 143 M HA 0.306 4.784 4.480 -0.002 0.000 0.335 143 M C 1.261 177.620 176.300 0.098 0.000 1.122 143 M CA -0.356 55.004 55.300 0.099 0.000 1.164 143 M CB 1.301 33.980 32.600 0.131 0.000 1.459 143 M HN -0.073 nan 8.290 nan 0.000 0.461 144 V N 4.788 124.765 119.914 0.105 0.000 1.909 144 V HA 0.081 4.200 4.120 -0.002 0.000 0.253 144 V C -0.109 176.059 176.094 0.122 0.000 1.734 144 V CA 0.469 62.829 62.300 0.099 0.000 1.661 144 V CB -1.878 30.006 31.823 0.101 0.000 1.552 144 V HN 0.539 nan 8.190 nan 0.000 0.506 145 L N 0.848 122.138 121.223 0.112 0.000 2.388 145 L HA 0.803 5.142 4.340 -0.002 0.000 0.264 145 L C 0.865 177.783 176.870 0.081 0.000 0.998 145 L CA -0.423 54.497 54.840 0.133 0.000 0.817 145 L CB 1.927 44.089 42.059 0.172 0.000 1.338 145 L HN 0.406 nan 8.230 nan 0.000 0.414 146 G N 0.193 109.039 108.800 0.077 0.000 2.508 146 G HA2 0.375 4.334 3.960 -0.002 0.000 0.278 146 G HA3 0.375 4.334 3.960 -0.002 0.000 0.278 146 G C 0.361 175.281 174.900 0.033 0.000 1.389 146 G CA -0.325 44.791 45.100 0.026 0.000 1.050 146 G HN 0.693 nan 8.290 nan 0.000 0.522 147 R N -1.088 119.385 120.500 -0.045 0.000 2.307 147 R HA 0.118 4.457 4.340 -0.002 0.000 0.200 147 R C 2.238 178.370 176.300 -0.280 0.000 0.893 147 R CA 0.275 56.322 56.100 -0.088 0.000 1.042 147 R CB 0.323 30.601 30.300 -0.037 0.000 1.059 147 R HN 0.526 nan 8.270 nan 0.000 0.530 148 E N 0.569 120.592 120.200 -0.294 0.000 2.023 148 E HA -0.150 4.199 4.350 -0.002 0.000 0.196 148 E C 1.951 178.405 176.600 -0.243 0.000 1.003 148 E CA 1.589 57.778 56.400 -0.351 0.000 0.809 148 E CB -0.885 28.641 29.700 -0.290 0.000 0.755 148 E HN 0.338 nan 8.360 nan 0.000 0.449 149 G N 1.882 110.620 108.800 -0.103 0.000 2.721 149 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.218 149 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.218 149 G C -0.817 173.977 174.900 -0.176 0.000 1.265 149 G CA 1.552 46.615 45.100 -0.061 0.000 0.796 149 G HN 0.281 nan 8.290 nan 0.000 0.620 150 P HA -0.184 nan 4.420 nan 0.000 0.214 150 P C 2.433 179.445 177.300 -0.481 0.000 1.172 150 P CA 3.022 65.847 63.100 -0.459 0.000 0.925 150 P CB -0.592 30.581 31.700 -0.877 0.000 0.793 151 T N -3.185 111.056 114.554 -0.521 0.000 2.788 151 T HA -0.106 4.242 4.350 -0.002 0.000 0.268 151 T C 1.830 176.361 174.700 -0.283 0.000 1.044 151 T CA 1.340 63.191 62.100 -0.415 0.000 1.139 151 T CB -1.494 67.140 68.868 -0.389 0.000 0.867 151 T HN -0.125 nan 8.240 nan 0.000 0.454 152 V N 1.620 121.382 119.914 -0.253 0.000 2.270 152 V HA -0.173 3.946 4.120 -0.002 0.000 0.245 152 V C 2.939 178.943 176.094 -0.150 0.000 1.043 152 V CA 2.011 64.202 62.300 -0.182 0.000 1.014 152 V CB -0.856 30.873 31.823 -0.157 0.000 0.645 152 V HN 0.508 nan 8.190 nan 0.000 0.447 153 Q N -0.178 119.529 119.800 -0.155 0.000 1.967 153 Q HA -0.213 4.126 4.340 -0.002 0.000 0.202 153 Q C 2.270 178.200 176.000 -0.116 0.000 0.985 153 Q CA 2.331 58.058 55.803 -0.126 0.000 0.839 153 Q CB -0.268 28.399 28.738 -0.119 0.000 0.906 153 Q HN 0.599 nan 8.270 nan 0.000 0.423 154 I N 0.467 120.952 120.570 -0.143 0.000 2.236 154 I HA -0.308 3.861 4.170 -0.002 0.000 0.249 154 I C 2.244 178.302 176.117 -0.100 0.000 1.102 154 I CA 1.257 62.490 61.300 -0.111 0.000 1.365 154 I CB -0.640 37.260 38.000 -0.168 0.000 1.051 154 I HN 0.445 nan 8.210 nan 0.000 0.420 155 G N 0.278 109.000 108.800 -0.129 0.000 2.421 155 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.216 155 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.216 155 G C 1.698 176.542 174.900 -0.094 0.000 1.171 155 G CA 0.846 45.878 45.100 -0.112 0.000 0.775 155 G HN 0.499 nan 8.290 nan 0.000 0.543 156 G N 1.106 109.853 108.800 -0.088 0.000 2.433 156 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.216 156 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.216 156 G C 1.735 176.594 174.900 -0.069 0.000 1.186 156 G CA 1.232 46.288 45.100 -0.074 0.000 0.779 156 G HN 0.450 nan 8.290 nan 0.000 0.543 157 N N 0.680 119.347 118.700 -0.056 0.000 2.094 157 N HA -0.090 4.649 4.740 -0.002 0.000 0.191 157 N C 2.109 177.561 175.510 -0.097 0.000 1.023 157 N CA 0.975 54.011 53.050 -0.024 0.000 0.857 157 N CB -0.309 38.193 38.487 0.025 0.000 1.013 157 N HN 0.383 nan 8.380 nan 0.000 0.426 158 I N 0.130 120.641 120.570 -0.098 0.000 2.208 158 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 158 I C 2.284 178.287 176.117 -0.191 0.000 1.097 158 I CA 1.451 62.666 61.300 -0.142 0.000 1.363 158 I CB -0.563 37.383 38.000 -0.091 0.000 1.051 158 I HN 0.248 nan 8.210 nan 0.000 0.413 159 G N 0.056 108.770 108.800 -0.144 0.000 2.421 159 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.217 159 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.217 159 G C 1.711 176.520 174.900 -0.151 0.000 1.143 159 G CA 0.473 45.494 45.100 -0.133 0.000 0.784 159 G HN 0.191 nan 8.290 nan 0.000 0.541 160 R N 0.095 120.498 120.500 -0.162 0.000 2.066 160 R HA 0.134 4.472 4.340 -0.002 0.000 0.232 160 R C 2.460 178.526 176.300 -0.389 0.000 1.131 160 R CA 1.479 57.490 56.100 -0.149 0.000 0.955 160 R CB -0.618 29.677 30.300 -0.009 0.000 0.851 160 R HN 0.336 nan 8.270 nan 0.000 0.432 161 M N 0.330 119.430 119.600 -0.833 0.000 2.082 161 M HA -0.168 4.310 4.480 -0.002 0.000 0.258 161 M C 1.802 177.717 176.300 -0.642 0.000 1.069 161 M CA 2.454 56.876 55.300 -1.463 0.000 1.102 161 M CB -0.100 31.701 32.600 -1.332 0.000 1.336 161 M HN 0.185 nan 8.290 nan 0.000 0.404 162 V N -1.251 118.451 119.914 -0.354 0.000 2.871 162 V HA -0.141 3.978 4.120 -0.002 0.000 0.256 162 V C 2.136 178.188 176.094 -0.070 0.000 1.082 162 V CA 1.141 63.342 62.300 -0.165 0.000 1.105 162 V CB -1.216 30.468 31.823 -0.232 0.000 0.713 162 V HN 0.572 nan 8.190 nan 0.000 0.473 163 L N 1.324 122.492 121.223 -0.091 0.000 2.027 163 L HA -0.019 4.319 4.340 -0.002 0.000 0.206 163 L C 2.116 179.026 176.870 0.067 0.000 1.074 163 L CA 2.334 57.167 54.840 -0.011 0.000 0.745 163 L CB -0.701 41.345 42.059 -0.022 0.000 0.898 163 L HN 0.261 nan 8.230 nan 0.000 0.433 164 D N 0.011 120.457 120.400 0.076 0.000 2.084 164 D HA -0.138 4.501 4.640 -0.002 0.000 0.199 164 D C 2.292 178.695 176.300 0.170 0.000 0.981 164 D CA 1.972 56.085 54.000 0.189 0.000 0.841 164 D CB -0.380 40.672 40.800 0.419 0.000 0.997 164 D HN 0.393 nan 8.370 nan 0.000 0.454 165 I N -0.286 120.369 120.570 0.141 0.000 2.399 165 I HA -0.257 3.912 4.170 -0.002 0.000 0.254 165 I C 1.418 177.594 176.117 0.097 0.000 1.146 165 I CA 1.108 62.491 61.300 0.137 0.000 1.412 165 I CB -0.160 37.916 38.000 0.128 0.000 1.076 165 I HN -0.071 nan 8.210 nan 0.000 0.432 166 F N 0.038 119.973 119.950 -0.024 0.000 2.678 166 F HA 0.267 4.793 4.527 -0.002 0.000 0.305 166 F C 0.766 176.555 175.800 -0.018 0.000 1.090 166 F CA -0.400 57.583 58.000 -0.028 0.000 1.272 166 F CB 0.316 39.289 39.000 -0.046 0.000 1.060 166 F HN -0.140 nan 8.300 nan 0.000 0.576 167 R N 0.684 121.268 120.500 0.140 0.000 3.422 167 R HA -0.203 4.135 4.340 -0.002 0.000 0.267 167 R C -0.671 175.673 176.300 0.074 0.000 1.074 167 R CA 0.102 56.253 56.100 0.085 0.000 0.718 167 R CB -2.743 27.583 30.300 0.044 0.000 1.157 167 R HN 0.307 nan 8.270 nan 0.000 0.440 168 L N 1.176 122.447 121.223 0.081 0.000 2.410 168 L HA 0.179 4.518 4.340 -0.002 0.000 0.273 168 L C 0.891 177.777 176.870 0.025 0.000 1.144 168 L CA 0.388 55.257 54.840 0.047 0.000 0.863 168 L CB 0.615 42.693 42.059 0.031 0.000 1.140 168 L HN 0.113 nan 8.230 nan 0.000 0.463 169 K N 2.378 122.788 120.400 0.017 0.000 2.123 169 K HA 0.744 5.063 4.320 -0.002 0.000 0.259 169 K C -0.166 176.431 176.600 -0.004 0.000 0.960 169 K CA -0.077 56.215 56.287 0.008 0.000 0.872 169 K CB 1.684 34.190 32.500 0.011 0.000 1.079 169 K HN 0.734 nan 8.250 nan 0.000 0.440 170 G N 2.471 111.262 108.800 -0.015 0.000 2.576 170 G HA2 -0.139 3.819 3.960 -0.002 0.000 0.686 170 G HA3 -0.139 3.819 3.960 -0.002 0.000 0.686 170 G C -0.289 174.577 174.900 -0.058 0.000 1.242 170 G CA -0.603 44.484 45.100 -0.022 0.000 0.819 170 G HN 0.667 nan 8.290 nan 0.000 0.655 171 D N -0.102 120.261 120.400 -0.061 0.000 2.097 171 D HA -0.069 4.570 4.640 -0.002 0.000 0.195 171 D C 2.040 178.276 176.300 -0.107 0.000 0.989 171 D CA 1.583 55.506 54.000 -0.127 0.000 0.827 171 D CB -0.039 40.745 40.800 -0.027 0.000 0.966 171 D HN 0.680 nan 8.370 nan 0.000 0.456 172 E N 0.372 120.561 120.200 -0.018 0.000 2.033 172 E HA -0.234 4.115 4.350 -0.002 0.000 0.199 172 E C 2.010 178.603 176.600 -0.012 0.000 1.011 172 E CA 1.364 57.769 56.400 0.008 0.000 0.815 172 E CB -0.076 29.634 29.700 0.016 0.000 0.755 172 E HN 0.187 nan 8.360 nan 0.000 0.451 173 A N 0.825 123.629 122.820 -0.026 0.000 1.978 173 A HA -0.223 4.096 4.320 -0.002 0.000 0.220 173 A C 2.131 179.682 177.584 -0.054 0.000 1.170 173 A CA 1.709 53.728 52.037 -0.030 0.000 0.636 173 A CB -0.486 18.501 19.000 -0.021 0.000 0.810 173 A HN 0.184 nan 8.150 nan 0.000 0.448 174 R N -1.749 118.684 120.500 -0.112 0.000 2.075 174 R HA -0.050 4.289 4.340 -0.002 0.000 0.226 174 R C 2.010 178.222 176.300 -0.148 0.000 1.114 174 R CA 1.473 57.474 56.100 -0.164 0.000 0.972 174 R CB -0.245 29.895 30.300 -0.267 0.000 0.869 174 R HN 0.777 nan 8.270 nan 0.000 0.437 175 H N -1.457 117.593 119.070 -0.034 0.000 2.343 175 H HA 0.040 4.595 4.556 -0.002 0.000 0.303 175 H C 1.921 177.217 175.328 -0.053 0.000 1.068 175 H CA 1.502 57.520 56.048 -0.050 0.000 1.359 175 H CB 0.171 29.893 29.762 -0.068 0.000 1.402 175 H HN 0.125 nan 8.280 nan 0.000 0.515 176 T N 1.591 116.188 114.554 0.071 0.000 2.580 176 T HA -0.158 4.191 4.350 -0.002 0.000 0.265 176 T C 2.053 176.752 174.700 -0.001 0.000 1.063 176 T CA 1.243 63.356 62.100 0.022 0.000 1.170 176 T CB -0.400 68.476 68.868 0.014 0.000 0.863 176 T HN 0.198 nan 8.240 nan 0.000 0.418 177 L N 0.500 121.713 121.223 -0.016 0.000 2.353 177 L HA -0.036 4.303 4.340 -0.002 0.000 0.220 177 L C 2.417 179.261 176.870 -0.042 0.000 1.133 177 L CA 0.694 55.511 54.840 -0.038 0.000 0.798 177 L CB -0.665 41.361 42.059 -0.055 0.000 0.922 177 L HN 0.223 nan 8.230 nan 0.000 0.445 178 L N -0.030 121.180 121.223 -0.023 0.000 2.162 178 L HA 0.033 4.372 4.340 -0.002 0.000 0.205 178 L C 2.577 179.428 176.870 -0.031 0.000 1.086 178 L CA 1.624 56.451 54.840 -0.022 0.000 0.778 178 L CB -0.407 41.659 42.059 0.012 0.000 0.928 178 L HN 0.080 nan 8.230 nan 0.000 0.446 179 A N -0.986 121.820 122.820 -0.023 0.000 1.854 179 A HA -0.165 4.153 4.320 -0.002 0.000 0.214 179 A C 2.375 179.931 177.584 -0.047 0.000 1.192 179 A CA 2.011 54.022 52.037 -0.043 0.000 0.611 179 A CB -1.387 17.587 19.000 -0.042 0.000 0.832 179 A HN 0.544 nan 8.150 nan 0.000 0.442 180 T N -2.005 112.526 114.554 -0.039 0.000 2.803 180 T HA -0.028 4.321 4.350 -0.002 0.000 0.269 180 T C 1.866 176.532 174.700 -0.056 0.000 1.052 180 T CA 1.944 64.018 62.100 -0.042 0.000 1.136 180 T CB -0.913 67.938 68.868 -0.030 0.000 0.864 180 T HN 0.440 nan 8.240 nan 0.000 0.467 181 G N 1.106 109.869 108.800 -0.061 0.000 2.440 181 G HA2 0.031 3.990 3.960 -0.002 0.000 0.218 181 G HA3 0.031 3.990 3.960 -0.002 0.000 0.218 181 G C 1.948 176.800 174.900 -0.081 0.000 1.154 181 G CA 0.904 45.959 45.100 -0.074 0.000 0.767 181 G HN 0.792 nan 8.290 nan 0.000 0.552 182 A N 0.851 123.628 122.820 -0.072 0.000 1.968 182 A HA 0.399 4.718 4.320 -0.002 0.000 0.217 182 A C 2.754 180.306 177.584 -0.055 0.000 1.169 182 A CA 1.998 53.993 52.037 -0.069 0.000 0.638 182 A CB -0.574 18.390 19.000 -0.061 0.000 0.812 182 A HN 0.683 nan 8.150 nan 0.000 0.446 183 A N 0.028 122.817 122.820 -0.050 0.000 1.854 183 A HA 0.242 4.560 4.320 -0.002 0.000 0.214 183 A C 2.471 180.008 177.584 -0.079 0.000 1.192 183 A CA 1.792 53.801 52.037 -0.047 0.000 0.611 183 A CB -1.116 17.849 19.000 -0.059 0.000 0.832 183 A HN 1.079 nan 8.150 nan 0.000 0.442 184 A N -0.508 122.262 122.820 -0.083 0.000 2.131 184 A HA 0.134 4.453 4.320 -0.002 0.000 0.220 184 A C 2.210 179.725 177.584 -0.114 0.000 1.158 184 A CA 1.827 53.811 52.037 -0.089 0.000 0.665 184 A CB -1.128 17.829 19.000 -0.072 0.000 0.795 184 A HN 0.679 nan 8.150 nan 0.000 0.460 185 G N -0.218 108.506 108.800 -0.127 0.000 2.404 185 G HA2 -0.071 3.887 3.960 -0.002 0.000 0.214 185 G HA3 -0.071 3.887 3.960 -0.002 0.000 0.214 185 G C 1.454 176.217 174.900 -0.230 0.000 1.189 185 G CA 0.992 45.988 45.100 -0.173 0.000 0.789 185 G HN 0.472 nan 8.290 nan 0.000 0.533 186 L N 1.235 122.333 121.223 -0.208 0.000 2.093 186 L HA 0.193 4.531 4.340 -0.002 0.000 0.208 186 L C 3.092 179.827 176.870 -0.225 0.000 1.085 186 L CA 1.964 56.643 54.840 -0.268 0.000 0.755 186 L CB -0.485 41.446 42.059 -0.215 0.000 0.904 186 L HN 0.245 nan 8.230 nan 0.000 0.435 187 A N -0.214 122.511 122.820 -0.159 0.000 1.851 187 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 187 A C 2.284 179.741 177.584 -0.211 0.000 1.195 187 A CA 1.819 53.772 52.037 -0.139 0.000 0.622 187 A CB -1.277 17.656 19.000 -0.111 0.000 0.831 187 A HN 0.521 nan 8.150 nan 0.000 0.444 188 A N -1.048 121.641 122.820 -0.217 0.000 2.235 188 A HA 0.459 4.777 4.320 -0.002 0.000 0.208 188 A C 1.965 179.297 177.584 -0.420 0.000 1.172 188 A CA 1.278 53.150 52.037 -0.274 0.000 0.786 188 A CB -0.621 18.330 19.000 -0.082 0.000 0.804 188 A HN 0.929 nan 8.150 nan 0.000 0.479 189 A N -1.625 120.925 122.820 -0.450 0.000 2.044 189 A HA 0.432 4.751 4.320 -0.002 0.000 0.213 189 A C 1.146 178.304 177.584 -0.710 0.000 1.169 189 A CA 0.646 52.314 52.037 -0.615 0.000 0.724 189 A CB -0.067 18.439 19.000 -0.823 0.000 0.840 189 A HN 0.496 nan 8.150 nan 0.000 0.463 190 F N -1.476 118.329 119.950 -0.242 0.000 2.825 190 F HA 0.238 4.763 4.527 -0.002 0.000 0.322 190 F C 0.737 176.375 175.800 -0.270 0.000 1.127 190 F CA -0.337 57.557 58.000 -0.177 0.000 1.164 190 F CB 0.508 39.457 39.000 -0.085 0.000 1.101 190 F HN 0.169 nan 8.300 nan 0.000 0.529 191 N N 2.213 120.702 118.700 -0.352 0.000 2.710 191 N HA -0.242 4.497 4.740 -0.002 0.000 0.249 191 N C -0.473 174.989 175.510 -0.080 0.000 1.059 191 N CA 0.754 53.630 53.050 -0.291 0.000 0.720 191 N CB -0.730 37.675 38.487 -0.136 0.000 0.983 191 N HN 0.359 nan 8.380 nan 0.000 0.544 192 A N -0.053 122.736 122.820 -0.052 0.000 2.802 192 A HA 0.492 4.810 4.320 -0.002 0.000 0.344 192 A C -1.068 176.488 177.584 -0.046 0.000 1.215 192 A CA -0.962 51.064 52.037 -0.018 0.000 0.821 192 A CB 0.996 20.015 19.000 0.031 0.000 1.099 192 A HN 0.157 nan 8.150 nan 0.000 0.479 193 P HA -0.236 nan 4.420 nan 0.000 0.213 193 P C 1.545 178.758 177.300 -0.146 0.000 1.170 193 P CA 1.236 64.275 63.100 -0.102 0.000 0.902 193 P CB 0.086 31.739 31.700 -0.078 0.000 0.789 194 L N -0.361 120.793 121.223 -0.116 0.000 2.012 194 L HA -0.180 4.158 4.340 -0.002 0.000 0.210 194 L C 2.877 179.701 176.870 -0.077 0.000 1.073 194 L CA 2.126 56.895 54.840 -0.118 0.000 0.748 194 L CB -1.647 40.376 42.059 -0.061 0.000 0.891 194 L HN -0.065 nan 8.230 nan 0.000 0.431 195 A N 0.268 123.065 122.820 -0.039 0.000 1.940 195 A HA -0.140 4.179 4.320 -0.002 0.000 0.219 195 A C 2.415 180.016 177.584 0.027 0.000 1.176 195 A CA 1.822 53.861 52.037 0.003 0.000 0.631 195 A CB -1.383 17.617 19.000 0.000 0.000 0.814 195 A HN 0.462 nan 8.150 nan 0.000 0.446 196 G N 0.358 109.146 108.800 -0.020 0.000 2.511 196 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.216 196 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.216 196 G C 1.508 176.401 174.900 -0.011 0.000 1.218 196 G CA 1.217 46.308 45.100 -0.016 0.000 0.788 196 G HN 0.486 nan 8.290 nan 0.000 0.560 197 I N 0.432 120.928 120.570 -0.124 0.000 2.208 197 I HA -0.146 4.023 4.170 -0.002 0.000 0.245 197 I C 2.601 178.689 176.117 -0.049 0.000 1.097 197 I CA 0.535 61.741 61.300 -0.156 0.000 1.363 197 I CB -0.250 37.520 38.000 -0.383 0.000 1.051 197 I HN 0.069 nan 8.210 nan 0.000 0.413 198 L N -0.359 120.859 121.223 -0.009 0.000 2.141 198 L HA -0.196 4.143 4.340 -0.002 0.000 0.209 198 L C 2.481 179.430 176.870 0.132 0.000 1.094 198 L CA 1.826 56.695 54.840 0.048 0.000 0.763 198 L CB -1.093 40.995 42.059 0.048 0.000 0.908 198 L HN 0.244 nan 8.230 nan 0.000 0.437 199 F N 0.614 120.557 119.950 -0.012 0.000 2.146 199 F HA -0.208 4.318 4.527 -0.002 0.000 0.298 199 F C 2.338 178.142 175.800 0.006 0.000 1.096 199 F CA 0.985 59.000 58.000 0.025 0.000 1.275 199 F CB -0.281 38.734 39.000 0.025 0.000 1.008 199 F HN -0.050 nan 8.300 nan 0.000 0.480 200 I N 0.845 121.374 120.570 -0.069 0.000 2.127 200 I HA -0.266 3.903 4.170 -0.002 0.000 0.241 200 I C 1.890 177.910 176.117 -0.161 0.000 1.075 200 I CA 1.648 62.844 61.300 -0.173 0.000 1.334 200 I CB -0.797 37.148 38.000 -0.092 0.000 1.040 200 I HN 0.220 nan 8.210 nan 0.000 0.405 201 I N -2.276 118.245 120.570 -0.081 0.000 3.764 201 I HA 0.134 4.302 4.170 -0.002 0.000 0.312 201 I C 1.289 177.372 176.117 -0.058 0.000 1.340 201 I CA 0.880 62.142 61.300 -0.064 0.000 1.195 201 I CB -0.622 37.365 38.000 -0.022 0.000 1.068 201 I HN 0.298 nan 8.210 nan 0.000 0.421 202 E N 0.084 120.236 120.200 -0.080 0.000 2.617 202 E HA 0.003 4.351 4.350 -0.002 0.000 0.208 202 E C 1.099 177.643 176.600 -0.095 0.000 0.888 202 E CA 0.421 56.791 56.400 -0.050 0.000 1.485 202 E CB 0.676 30.398 29.700 0.036 0.000 1.482 202 E HN 0.515 nan 8.360 nan 0.000 0.813 203 E N -0.664 119.402 120.200 -0.223 0.000 3.203 203 E HA 0.133 4.482 4.350 -0.002 0.000 0.200 203 E C 1.718 178.099 176.600 -0.365 0.000 1.089 203 E CA 0.209 56.437 56.400 -0.287 0.000 1.430 203 E CB 0.035 29.532 29.700 -0.338 0.000 1.328 203 E HN -0.031 nan 8.360 nan 0.000 0.580 204 M N 1.837 121.100 119.600 -0.562 0.000 2.159 204 M HA -0.016 4.463 4.480 -0.002 0.000 0.263 204 M C 0.791 176.946 176.300 -0.240 0.000 1.063 204 M CA 1.087 56.144 55.300 -0.404 0.000 1.110 204 M CB -1.244 31.110 32.600 -0.410 0.000 1.374 204 M HN 0.089 nan 8.290 nan 0.000 0.411 205 R N 1.333 121.700 120.500 -0.222 0.000 2.698 205 R HA 0.126 4.465 4.340 -0.002 0.000 0.266 205 R C -2.494 173.699 176.300 -0.178 0.000 1.026 205 R CA -1.190 54.796 56.100 -0.190 0.000 1.102 205 R CB -1.321 28.876 30.300 -0.172 0.000 0.978 205 R HN -0.026 nan 8.270 nan 0.000 0.436 206 P HA -0.083 nan 4.420 nan 0.000 0.255 206 P C -0.422 176.792 177.300 -0.144 0.000 1.173 206 P CA 0.423 63.446 63.100 -0.129 0.000 0.780 206 P CB 0.596 32.197 31.700 -0.164 0.000 0.758 207 Q N 2.185 121.862 119.800 -0.206 0.000 2.378 207 Q HA 0.045 4.384 4.340 -0.002 0.000 0.205 207 Q C 0.576 176.187 176.000 -0.648 0.000 0.954 207 Q CA 1.528 57.025 55.803 -0.510 0.000 0.901 207 Q CB -0.173 28.089 28.738 -0.793 0.000 0.981 207 Q HN 0.478 nan 8.270 nan 0.000 0.483 208 F N -1.157 118.783 119.950 -0.017 0.000 2.746 208 F HA 0.283 4.809 4.527 -0.002 0.000 0.313 208 F C 0.540 176.346 175.800 0.010 0.000 1.095 208 F CA -0.488 57.512 58.000 -0.001 0.000 1.224 208 F CB 0.532 39.531 39.000 -0.001 0.000 1.060 208 F HN -0.139 nan 8.300 nan 0.000 0.584 209 R N -1.347 119.235 120.500 0.137 0.000 2.888 209 R HA 0.422 4.760 4.340 -0.002 0.000 0.266 209 R C -1.231 175.122 176.300 0.088 0.000 1.020 209 R CA -0.911 55.256 56.100 0.112 0.000 0.963 209 R CB 0.711 31.069 30.300 0.097 0.000 1.197 209 R HN -0.046 nan 8.270 nan 0.000 0.481 210 Y N 1.203 121.503 120.300 -0.000 0.000 2.480 210 Y HA 0.245 4.794 4.550 -0.002 0.000 0.338 210 Y C -0.786 175.098 175.900 -0.027 0.000 1.220 210 Y CA 0.759 58.851 58.100 -0.014 0.000 1.430 210 Y CB 1.000 39.459 38.460 -0.000 0.000 1.311 210 Y HN 0.768 nan 8.280 nan 0.000 0.575 211 T N 5.531 119.532 114.554 -0.921 0.000 2.864 211 T HA 0.430 4.779 4.350 -0.002 0.000 0.289 211 T C -0.485 173.719 174.700 -0.827 0.000 1.082 211 T CA -0.850 60.831 62.100 -0.698 0.000 1.009 211 T CB 1.331 69.926 68.868 -0.456 0.000 1.234 211 T HN 0.438 nan 8.240 nan 0.000 0.526 212 L N 0.731 121.746 121.223 -0.346 0.000 3.034 212 L HA 0.435 4.774 4.340 -0.002 0.000 0.245 212 L C -0.319 176.513 176.870 -0.063 0.000 1.295 212 L CA 0.083 54.824 54.840 -0.165 0.000 1.068 212 L CB -0.763 41.289 42.059 -0.010 0.000 1.426 212 L HN 0.473 nan 8.230 nan 0.000 0.531 213 I N -0.494 120.011 120.570 -0.108 0.000 2.396 213 I HA 0.107 4.275 4.170 -0.002 0.000 0.289 213 I C 0.864 176.973 176.117 -0.013 0.000 1.056 213 I CA 0.078 61.351 61.300 -0.044 0.000 1.365 213 I CB 1.032 38.991 38.000 -0.068 0.000 1.407 213 I HN 0.128 nan 8.210 nan 0.000 0.509 214 S N 6.800 122.508 115.700 0.013 0.000 2.400 214 S HA 0.239 4.708 4.470 -0.002 0.000 0.295 214 S C 1.472 176.101 174.600 0.048 0.000 1.113 214 S CA -0.688 57.531 58.200 0.032 0.000 1.064 214 S CB 0.205 63.425 63.200 0.032 0.000 0.990 214 S HN 0.487 nan 8.310 nan 0.000 0.502 215 I N 5.333 125.942 120.570 0.064 0.000 2.151 215 I HA -0.177 3.991 4.170 -0.002 0.000 0.243 215 I C 2.463 178.686 176.117 0.177 0.000 1.080 215 I CA 1.584 62.952 61.300 0.113 0.000 1.339 215 I CB -0.974 37.100 38.000 0.124 0.000 1.039 215 I HN 0.754 nan 8.210 nan 0.000 0.409 216 K N 0.889 121.355 120.400 0.110 0.000 2.089 216 K HA -0.234 4.085 4.320 -0.002 0.000 0.210 216 K C 2.038 178.702 176.600 0.107 0.000 1.048 216 K CA 2.035 58.365 56.287 0.071 0.000 0.926 216 K CB -0.050 32.454 32.500 0.006 0.000 0.714 216 K HN 0.313 nan 8.250 nan 0.000 0.448 217 A N 0.263 123.131 122.820 0.081 0.000 1.970 217 A HA -0.019 4.300 4.320 -0.002 0.000 0.216 217 A C 2.152 179.779 177.584 0.071 0.000 1.170 217 A CA 1.133 53.208 52.037 0.063 0.000 0.645 217 A CB -0.279 18.742 19.000 0.036 0.000 0.816 217 A HN 0.165 nan 8.150 nan 0.000 0.447 218 V N -1.034 118.928 119.914 0.080 0.000 2.287 218 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 218 V C 2.197 178.317 176.094 0.043 0.000 1.053 218 V CA 2.074 64.396 62.300 0.038 0.000 1.027 218 V CB -1.167 30.663 31.823 0.012 0.000 0.646 218 V HN 0.518 nan 8.190 nan 0.000 0.447 219 F N 0.122 120.062 119.950 -0.017 0.000 2.008 219 F HA -0.259 4.266 4.527 -0.002 0.000 0.297 219 F C 2.412 178.198 175.800 -0.023 0.000 1.156 219 F CA 2.264 60.254 58.000 -0.017 0.000 1.191 219 F CB -0.470 38.521 39.000 -0.016 0.000 0.955 219 F HN 0.003 nan 8.300 nan 0.000 0.497 220 I N 0.229 120.930 120.570 0.217 0.000 2.229 220 I HA -0.350 3.818 4.170 -0.002 0.000 0.250 220 I C 2.623 178.762 176.117 0.036 0.000 1.096 220 I CA 1.882 63.238 61.300 0.093 0.000 1.358 220 I CB -2.179 35.844 38.000 0.038 0.000 1.047 220 I HN 0.324 nan 8.210 nan 0.000 0.422 221 G N 0.597 109.409 108.800 0.020 0.000 2.404 221 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.215 221 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.215 221 G C 1.812 176.694 174.900 -0.028 0.000 1.174 221 G CA 0.960 46.050 45.100 -0.017 0.000 0.780 221 G HN 0.288 nan 8.290 nan 0.000 0.537 222 V N 1.211 121.098 119.914 -0.045 0.000 2.295 222 V HA -0.168 3.951 4.120 -0.002 0.000 0.246 222 V C 2.787 178.858 176.094 -0.038 0.000 1.049 222 V CA 1.431 63.686 62.300 -0.075 0.000 1.024 222 V CB -0.512 31.216 31.823 -0.157 0.000 0.648 222 V HN 0.255 nan 8.190 nan 0.000 0.447 223 I N -0.524 120.046 120.570 0.000 0.000 2.087 223 I HA -0.305 3.864 4.170 -0.002 0.000 0.240 223 I C 2.468 178.598 176.117 0.022 0.000 1.054 223 I CA 1.926 63.247 61.300 0.035 0.000 1.311 223 I CB -0.802 37.243 38.000 0.075 0.000 1.024 223 I HN 0.201 nan 8.210 nan 0.000 0.402 224 M N -0.046 119.560 119.600 0.010 0.000 2.149 224 M HA -0.155 4.323 4.480 -0.002 0.000 0.261 224 M C 2.560 178.872 176.300 0.019 0.000 1.064 224 M CA 2.149 57.452 55.300 0.006 0.000 1.102 224 M CB -1.775 30.815 32.600 -0.017 0.000 1.369 224 M HN 0.536 nan 8.290 nan 0.000 0.408 225 S N -0.972 114.732 115.700 0.007 0.000 2.406 225 S HA -0.085 4.383 4.470 -0.002 0.000 0.228 225 S C 1.882 176.519 174.600 0.061 0.000 1.020 225 S CA 1.601 59.810 58.200 0.016 0.000 0.965 225 S CB -0.627 62.557 63.200 -0.026 0.000 0.798 225 S HN 0.463 nan 8.310 nan 0.000 0.488 226 T N 3.177 117.761 114.554 0.049 0.000 2.737 226 T HA 0.101 4.450 4.350 -0.002 0.000 0.265 226 T C 1.757 176.545 174.700 0.147 0.000 1.038 226 T CA 1.208 63.364 62.100 0.093 0.000 1.144 226 T CB -0.323 68.572 68.868 0.044 0.000 0.866 226 T HN 0.280 nan 8.240 nan 0.000 0.434 227 I N 1.418 122.045 120.570 0.095 0.000 2.208 227 I HA -0.134 4.035 4.170 -0.002 0.000 0.245 227 I C 2.329 178.520 176.117 0.123 0.000 1.097 227 I CA 1.416 62.768 61.300 0.087 0.000 1.363 227 I CB -0.988 37.041 38.000 0.048 0.000 1.051 227 I HN 0.254 nan 8.210 nan 0.000 0.413 228 M N -0.654 119.027 119.600 0.136 0.000 2.159 228 M HA -0.237 4.241 4.480 -0.002 0.000 0.263 228 M C 2.409 178.862 176.300 0.256 0.000 1.063 228 M CA 1.614 57.024 55.300 0.184 0.000 1.110 228 M CB -1.557 31.112 32.600 0.116 0.000 1.374 228 M HN 0.243 nan 8.290 nan 0.000 0.411 229 Y N 1.059 121.424 120.300 0.109 0.000 2.220 229 Y HA -0.099 4.449 4.550 -0.002 0.000 0.291 229 Y C 2.335 178.332 175.900 0.161 0.000 1.129 229 Y CA 1.551 59.720 58.100 0.115 0.000 1.161 229 Y CB -0.006 38.486 38.460 0.053 0.000 0.997 229 Y HN 0.076 nan 8.280 nan 0.000 0.522 230 R N -0.062 120.540 120.500 0.169 0.000 2.148 230 R HA -0.095 4.244 4.340 -0.002 0.000 0.227 230 R C 2.022 178.361 176.300 0.066 0.000 1.103 230 R CA 0.893 57.049 56.100 0.093 0.000 0.983 230 R CB -0.537 29.837 30.300 0.123 0.000 0.874 230 R HN 0.394 nan 8.270 nan 0.000 0.451 231 I N -0.034 120.583 120.570 0.079 0.000 2.493 231 I HA -0.188 3.980 4.170 -0.002 0.000 0.254 231 I C 1.350 177.398 176.117 -0.114 0.000 1.160 231 I CA 1.403 62.686 61.300 -0.029 0.000 1.445 231 I CB -0.423 37.567 38.000 -0.017 0.000 1.086 231 I HN -0.004 nan 8.210 nan 0.000 0.433 232 F N -0.172 119.762 119.950 -0.027 0.000 2.720 232 F HA 0.209 4.735 4.527 -0.002 0.000 0.301 232 F C 1.240 176.933 175.800 -0.178 0.000 1.103 232 F CA 0.087 58.049 58.000 -0.064 0.000 1.291 232 F CB 0.091 39.043 39.000 -0.080 0.000 1.086 232 F HN 0.042 nan 8.300 nan 0.000 0.592 233 N N -0.489 118.117 118.700 -0.157 0.000 2.387 233 N HA 0.045 4.783 4.740 -0.002 0.000 0.259 233 N C -0.432 174.961 175.510 -0.194 0.000 1.369 233 N CA -0.097 52.752 53.050 -0.336 0.000 0.867 233 N CB 0.000 37.955 38.487 -0.887 0.000 1.341 233 N HN 0.392 nan 8.380 nan 0.000 0.495 234 H N 0.424 119.417 119.070 -0.128 0.000 2.757 234 H HA 0.186 4.740 4.556 -0.002 0.000 0.370 234 H C 0.436 175.742 175.328 -0.037 0.000 1.172 234 H CA 0.134 56.145 56.048 -0.061 0.000 1.426 234 H CB 0.570 30.300 29.762 -0.054 0.000 1.438 234 H HN -0.069 nan 8.280 nan 0.000 0.612 235 E N -1.145 119.080 120.200 0.041 0.000 3.370 235 E HA -0.173 4.176 4.350 -0.002 0.000 0.291 235 E C -0.913 175.668 176.600 -0.033 0.000 0.916 235 E CA 0.931 57.329 56.400 -0.004 0.000 0.981 235 E CB -2.210 27.476 29.700 -0.023 0.000 1.498 235 E HN 0.388 nan 8.360 nan 0.000 0.452 236 V N -0.044 119.857 119.914 -0.023 0.000 2.532 236 V HA 0.602 4.721 4.120 -0.002 0.000 0.294 236 V C 0.390 176.504 176.094 0.033 0.000 1.036 236 V CA -0.365 61.932 62.300 -0.005 0.000 0.876 236 V CB 1.766 33.577 31.823 -0.020 0.000 1.012 236 V HN 0.354 nan 8.190 nan 0.000 0.432 237 A N 4.083 126.919 122.820 0.027 0.000 2.366 237 A HA 0.634 4.953 4.320 -0.002 0.000 0.249 237 A C 1.042 178.631 177.584 0.008 0.000 1.084 237 A CA -0.088 51.966 52.037 0.028 0.000 0.794 237 A CB 0.417 19.416 19.000 -0.001 0.000 1.034 237 A HN 0.882 nan 8.150 nan 0.000 0.491 238 L N 0.530 121.738 121.223 -0.024 0.000 2.095 238 L HA 0.086 4.424 4.340 -0.002 0.000 0.204 238 L C 0.087 176.818 176.870 -0.232 0.000 1.080 238 L CA 1.045 55.813 54.840 -0.119 0.000 0.759 238 L CB -0.260 41.675 42.059 -0.206 0.000 0.914 238 L HN 0.593 nan 8.230 nan 0.000 0.439 239 I N -0.831 119.602 120.570 -0.228 0.000 2.418 239 I HA 0.255 4.424 4.170 -0.002 0.000 0.287 239 I C -1.034 175.027 176.117 -0.094 0.000 1.008 239 I CA -0.520 60.674 61.300 -0.177 0.000 1.104 239 I CB 1.971 39.841 38.000 -0.217 0.000 1.264 239 I HN -0.143 nan 8.210 nan 0.000 0.438 240 D N 5.544 125.909 120.400 -0.058 0.000 2.381 240 D HA 0.399 5.038 4.640 -0.002 0.000 0.235 240 D C 0.088 176.367 176.300 -0.034 0.000 1.068 240 D CA -0.212 53.765 54.000 -0.038 0.000 0.832 240 D CB 2.492 43.277 40.800 -0.024 0.000 1.101 240 D HN 0.291 nan 8.370 nan 0.000 0.515 241 V N 2.189 122.083 119.914 -0.033 0.000 3.502 241 V HA 0.327 4.446 4.120 -0.002 0.000 0.288 241 V C 1.114 177.194 176.094 -0.023 0.000 1.461 241 V CA 0.279 62.562 62.300 -0.028 0.000 1.029 241 V CB -0.043 31.762 31.823 -0.030 0.000 0.843 241 V HN 0.850 nan 8.190 nan 0.000 0.438 242 G N 1.724 110.511 108.800 -0.021 0.000 2.877 242 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.279 242 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.279 242 G C -0.357 174.533 174.900 -0.017 0.000 1.431 242 G CA -0.010 45.080 45.100 -0.017 0.000 0.883 242 G HN 0.441 nan 8.290 nan 0.000 0.547 243 K N 0.587 120.979 120.400 -0.014 0.000 2.315 243 K HA 0.464 4.783 4.320 -0.002 0.000 0.291 243 K C 1.210 177.799 176.600 -0.017 0.000 1.074 243 K CA -0.438 55.840 56.287 -0.016 0.000 0.936 243 K CB 0.005 32.498 32.500 -0.011 0.000 1.049 243 K HN 0.444 nan 8.250 nan 0.000 0.471 244 L N 2.159 123.367 121.223 -0.025 0.000 2.456 244 L HA 0.144 4.483 4.340 -0.002 0.000 0.246 244 L C 1.032 177.886 176.870 -0.027 0.000 1.238 244 L CA 0.218 55.044 54.840 -0.024 0.000 0.826 244 L CB 0.530 42.568 42.059 -0.035 0.000 1.150 244 L HN 0.914 nan 8.230 nan 0.000 0.514 245 S N -0.689 114.998 115.700 -0.021 0.000 2.640 245 S HA 0.190 4.658 4.470 -0.002 0.000 0.262 245 S C -0.265 174.306 174.600 -0.048 0.000 1.232 245 S CA -0.754 57.434 58.200 -0.020 0.000 0.988 245 S CB 1.072 64.275 63.200 0.006 0.000 1.034 245 S HN 0.489 nan 8.310 nan 0.000 0.569 246 D N 0.171 120.542 120.400 -0.048 0.000 2.432 246 D HA 0.670 5.309 4.640 -0.002 0.000 0.258 246 D C -0.582 175.671 176.300 -0.079 0.000 1.146 246 D CA -0.152 53.803 54.000 -0.076 0.000 1.015 246 D CB 1.120 41.880 40.800 -0.067 0.000 1.107 246 D HN 0.826 nan 8.370 nan 0.000 0.529 247 A N 1.022 123.776 122.820 -0.111 0.000 2.310 247 A HA 0.594 4.912 4.320 -0.002 0.000 0.304 247 A C -2.455 175.080 177.584 -0.083 0.000 1.231 247 A CA -1.200 50.779 52.037 -0.098 0.000 0.799 247 A CB 0.478 19.370 19.000 -0.180 0.000 1.162 247 A HN 0.282 nan 8.150 nan 0.000 0.486 248 P HA 0.259 nan 4.420 nan 0.000 0.272 248 P C 0.941 178.205 177.300 -0.060 0.000 1.223 248 P CA -0.499 62.570 63.100 -0.051 0.000 0.784 248 P CB 0.600 32.281 31.700 -0.032 0.000 0.923 249 L N 0.902 122.101 121.223 -0.042 0.000 2.083 249 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 249 L C 1.814 178.682 176.870 -0.003 0.000 1.083 249 L CA 1.497 56.323 54.840 -0.023 0.000 0.752 249 L CB -0.981 41.071 42.059 -0.012 0.000 0.899 249 L HN 0.480 nan 8.230 nan 0.000 0.433 250 N N -1.231 117.454 118.700 -0.025 0.000 2.571 250 N HA -0.110 4.628 4.740 -0.002 0.000 0.189 250 N C 1.235 176.640 175.510 -0.174 0.000 1.154 250 N CA 0.994 54.040 53.050 -0.007 0.000 0.907 250 N CB -0.478 38.025 38.487 0.026 0.000 0.977 250 N HN 0.129 nan 8.380 nan 0.000 0.449 251 T N 0.597 114.988 114.554 -0.272 0.000 3.040 251 T HA 0.266 4.615 4.350 -0.002 0.000 0.252 251 T C 1.768 176.323 174.700 -0.241 0.000 1.064 251 T CA -0.214 61.620 62.100 -0.444 0.000 1.110 251 T CB 0.087 68.806 68.868 -0.249 0.000 0.921 251 T HN 0.097 nan 8.240 nan 0.000 0.480 252 L N 1.491 122.729 121.223 0.025 0.000 2.051 252 L HA -0.178 4.161 4.340 -0.002 0.000 0.214 252 L C 2.827 179.800 176.870 0.171 0.000 1.076 252 L CA 1.795 56.739 54.840 0.174 0.000 0.758 252 L CB -0.730 41.390 42.059 0.101 0.000 0.890 252 L HN 0.593 nan 8.230 nan 0.000 0.433 253 W N 0.409 121.739 121.300 0.050 0.000 2.331 253 W HA -0.214 4.445 4.660 -0.002 0.000 0.291 253 W C 1.823 178.389 176.519 0.077 0.000 1.214 253 W CA 0.733 58.106 57.345 0.048 0.000 1.228 253 W CB -1.326 28.138 29.460 0.008 0.000 1.135 253 W HN 0.180 nan 8.180 nan 0.000 0.537 254 L N -0.007 120.773 121.223 -0.739 0.000 2.079 254 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 254 L C 2.621 179.367 176.870 -0.207 0.000 1.081 254 L CA 1.830 56.327 54.840 -0.571 0.000 0.752 254 L CB -1.102 40.566 42.059 -0.651 0.000 0.896 254 L HN -0.078 nan 8.230 nan 0.000 0.433 255 Y N -1.069 119.226 120.300 -0.007 0.000 2.373 255 Y HA -0.196 4.352 4.550 -0.002 0.000 0.293 255 Y C 2.259 178.120 175.900 -0.064 0.000 1.129 255 Y CA 0.412 58.486 58.100 -0.044 0.000 1.226 255 Y CB -0.189 38.220 38.460 -0.086 0.000 1.000 255 Y HN 0.060 nan 8.280 nan 0.000 0.549 256 L N 0.032 121.337 121.223 0.136 0.000 1.994 256 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 256 L C 1.984 178.907 176.870 0.089 0.000 1.071 256 L CA 1.651 56.561 54.840 0.116 0.000 0.745 256 L CB -0.865 41.292 42.059 0.163 0.000 0.892 256 L HN 0.114 nan 8.230 nan 0.000 0.431 257 I N -0.788 119.851 120.570 0.115 0.000 2.151 257 I HA -0.294 3.875 4.170 -0.002 0.000 0.243 257 I C 2.362 178.456 176.117 -0.038 0.000 1.080 257 I CA 1.465 62.843 61.300 0.129 0.000 1.339 257 I CB -0.801 37.369 38.000 0.284 0.000 1.039 257 I HN 0.342 nan 8.210 nan 0.000 0.409 258 L N 0.654 121.637 121.223 -0.400 0.000 2.042 258 L HA -0.109 4.229 4.340 -0.002 0.000 0.210 258 L C 2.359 179.165 176.870 -0.106 0.000 1.076 258 L CA 2.295 56.708 54.840 -0.712 0.000 0.749 258 L CB -1.394 39.996 42.059 -1.115 0.000 0.893 258 L HN 0.257 nan 8.230 nan 0.000 0.432 259 G N -0.151 108.633 108.800 -0.027 0.000 2.421 259 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.216 259 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.216 259 G C 1.618 176.586 174.900 0.114 0.000 1.171 259 G CA 1.195 46.331 45.100 0.059 0.000 0.775 259 G HN 0.501 nan 8.290 nan 0.000 0.543 260 I N 0.543 121.167 120.570 0.089 0.000 2.151 260 I HA -0.202 3.967 4.170 -0.002 0.000 0.243 260 I C 2.662 178.843 176.117 0.106 0.000 1.080 260 I CA 0.961 62.324 61.300 0.105 0.000 1.339 260 I CB -0.226 37.839 38.000 0.107 0.000 1.039 260 I HN 0.142 nan 8.210 nan 0.000 0.409 261 I N -0.259 120.358 120.570 0.078 0.000 2.286 261 I HA -0.299 3.870 4.170 -0.002 0.000 0.248 261 I C 2.272 178.393 176.117 0.006 0.000 1.115 261 I CA 1.606 62.924 61.300 0.031 0.000 1.392 261 I CB -0.241 37.748 38.000 -0.017 0.000 1.065 261 I HN 0.085 nan 8.210 nan 0.000 0.418 262 F N 0.550 120.494 119.950 -0.010 0.000 2.259 262 F HA -0.073 4.453 4.527 -0.002 0.000 0.298 262 F C 2.460 178.296 175.800 0.059 0.000 1.088 262 F CA 1.334 59.348 58.000 0.024 0.000 1.358 262 F CB -0.718 38.257 39.000 -0.042 0.000 1.040 262 F HN 0.017 nan 8.300 nan 0.000 0.505 263 G N 0.778 109.706 108.800 0.213 0.000 2.418 263 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.217 263 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.217 263 G C 1.577 176.540 174.900 0.104 0.000 1.158 263 G CA 1.254 46.434 45.100 0.132 0.000 0.771 263 G HN 0.447 nan 8.290 nan 0.000 0.545 264 I N -2.555 118.082 120.570 0.112 0.000 2.439 264 I HA 0.199 4.367 4.170 -0.002 0.000 0.251 264 I C 2.283 178.447 176.117 0.079 0.000 1.139 264 I CA 0.869 62.222 61.300 0.088 0.000 1.438 264 I CB -0.492 37.564 38.000 0.094 0.000 1.085 264 I HN 0.064 nan 8.210 nan 0.000 0.427 265 F N 2.058 121.976 119.950 -0.053 0.000 2.335 265 F HA 0.317 4.843 4.527 -0.002 0.000 0.296 265 F C 2.340 178.088 175.800 -0.086 0.000 1.091 265 F CA 0.804 58.743 58.000 -0.103 0.000 1.399 265 F CB -0.620 38.299 39.000 -0.135 0.000 1.067 265 F HN 0.114 nan 8.300 nan 0.000 0.520 266 G N 1.453 110.268 108.800 0.026 0.000 2.599 266 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.219 266 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.219 266 G C -0.734 174.085 174.900 -0.134 0.000 1.193 266 G CA 1.242 46.326 45.100 -0.027 0.000 0.778 266 G HN 0.306 nan 8.290 nan 0.000 0.589 267 P HA 0.008 nan 4.420 nan 0.000 0.216 267 P C 2.014 179.128 177.300 -0.311 0.000 1.153 267 P CA 0.526 63.525 63.100 -0.169 0.000 0.844 267 P CB -0.021 31.613 31.700 -0.110 0.000 0.787 268 I N -1.300 119.003 120.570 -0.445 0.000 2.194 268 I HA -0.240 3.929 4.170 -0.002 0.000 0.246 268 I C 2.222 177.610 176.117 -1.215 0.000 1.093 268 I CA 1.623 62.467 61.300 -0.760 0.000 1.355 268 I CB -1.505 36.045 38.000 -0.749 0.000 1.046 268 I HN -0.067 nan 8.210 nan 0.000 0.413 269 F N 2.093 121.304 119.950 -1.232 0.000 2.146 269 F HA -0.176 4.350 4.527 -0.002 0.000 0.298 269 F C 2.281 177.811 175.800 -0.450 0.000 1.096 269 F CA 1.662 59.102 58.000 -0.934 0.000 1.275 269 F CB -0.583 37.953 39.000 -0.774 0.000 1.008 269 F HN 0.169 nan 8.300 nan 0.000 0.480 270 N N 0.030 118.532 118.700 -0.330 0.000 2.104 270 N HA -0.225 4.514 4.740 -0.002 0.000 0.190 270 N C 1.767 177.150 175.510 -0.212 0.000 1.024 270 N CA 1.345 54.255 53.050 -0.233 0.000 0.853 270 N CB -0.143 38.267 38.487 -0.128 0.000 1.008 270 N HN 0.268 nan 8.380 nan 0.000 0.424 271 K N 0.317 120.574 120.400 -0.239 0.000 2.020 271 K HA -0.173 4.146 4.320 -0.002 0.000 0.212 271 K C 1.797 178.416 176.600 0.031 0.000 1.050 271 K CA 1.527 57.749 56.287 -0.109 0.000 0.929 271 K CB -0.124 32.309 32.500 -0.112 0.000 0.714 271 K HN 0.308 nan 8.250 nan 0.000 0.443 272 W N -0.073 121.098 121.300 -0.214 0.000 2.388 272 W HA -0.072 4.586 4.660 -0.002 0.000 0.294 272 W C 2.098 178.468 176.519 -0.249 0.000 1.212 272 W CA 0.054 57.267 57.345 -0.220 0.000 1.271 272 W CB -1.270 28.049 29.460 -0.234 0.000 1.126 272 W HN -0.064 nan 8.180 nan 0.000 0.535 273 V N 0.589 120.401 119.914 -0.170 0.000 2.358 273 V HA -0.232 3.886 4.120 -0.002 0.000 0.246 273 V C 2.170 178.272 176.094 0.013 0.000 1.047 273 V CA 1.567 63.791 62.300 -0.126 0.000 1.035 273 V CB -0.436 31.241 31.823 -0.243 0.000 0.658 273 V HN 0.016 nan 8.190 nan 0.000 0.452 274 L N -0.208 121.015 121.223 0.000 0.000 2.007 274 L HA 0.015 4.354 4.340 -0.002 0.000 0.205 274 L C 2.688 179.573 176.870 0.024 0.000 1.073 274 L CA 1.728 56.584 54.840 0.026 0.000 0.744 274 L CB -1.338 40.731 42.059 0.016 0.000 0.898 274 L HN 0.443 nan 8.230 nan 0.000 0.435 275 G N -0.395 108.424 108.800 0.033 0.000 2.469 275 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.220 275 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.220 275 G C 1.508 176.415 174.900 0.012 0.000 1.136 275 G CA 0.873 45.992 45.100 0.031 0.000 0.759 275 G HN 0.163 nan 8.290 nan 0.000 0.562 276 M N 0.279 119.891 119.600 0.019 0.000 2.492 276 M HA 0.147 4.626 4.480 -0.002 0.000 0.262 276 M C 2.502 178.807 176.300 0.009 0.000 1.090 276 M CA 0.803 56.105 55.300 0.003 0.000 1.110 276 M CB -0.189 32.419 32.600 0.013 0.000 1.407 276 M HN 0.302 nan 8.290 nan 0.000 0.470 277 Q N -0.271 119.542 119.800 0.022 0.000 2.079 277 Q HA -0.180 4.158 4.340 -0.002 0.000 0.200 277 Q C 1.365 177.372 176.000 0.012 0.000 0.974 277 Q CA 1.558 57.378 55.803 0.028 0.000 0.840 277 Q CB -0.118 28.636 28.738 0.027 0.000 0.898 277 Q HN 0.487 nan 8.270 nan 0.000 0.430 278 D N 0.821 121.215 120.400 -0.010 0.000 2.084 278 D HA -0.143 4.496 4.640 -0.002 0.000 0.196 278 D C 1.849 178.126 176.300 -0.038 0.000 0.985 278 D CA 0.740 54.725 54.000 -0.024 0.000 0.826 278 D CB -0.315 40.469 40.800 -0.026 0.000 0.978 278 D HN 0.126 nan 8.370 nan 0.000 0.456 279 L N 0.276 121.469 121.223 -0.051 0.000 2.131 279 L HA -0.093 4.246 4.340 -0.002 0.000 0.210 279 L C 2.101 178.891 176.870 -0.133 0.000 1.092 279 L CA 0.804 55.596 54.840 -0.079 0.000 0.759 279 L CB 0.010 42.028 42.059 -0.069 0.000 0.903 279 L HN -0.003 nan 8.230 nan 0.000 0.435 280 L N -1.689 119.452 121.223 -0.137 0.000 2.341 280 L HA -0.149 4.190 4.340 -0.002 0.000 0.214 280 L C 2.141 178.660 176.870 -0.584 0.000 1.115 280 L CA 0.403 55.099 54.840 -0.241 0.000 0.820 280 L CB -0.367 41.630 42.059 -0.103 0.000 0.944 280 L HN 0.301 nan 8.230 nan 0.000 0.452 281 H N 0.009 118.765 119.070 -0.523 0.000 2.495 281 H HA -0.019 4.536 4.556 -0.002 0.000 0.287 281 H C 2.284 177.224 175.328 -0.647 0.000 1.033 281 H CA 1.151 56.791 56.048 -0.680 0.000 1.307 281 H CB 0.293 29.907 29.762 -0.247 0.000 1.401 281 H HN 0.103 nan 8.280 nan 0.000 0.555 282 R N -0.858 119.419 120.500 -0.373 0.000 2.093 282 R HA -0.034 4.304 4.340 -0.002 0.000 0.224 282 R C 2.164 178.262 176.300 -0.337 0.000 1.101 282 R CA 1.112 57.050 56.100 -0.270 0.000 0.979 282 R CB -0.018 30.193 30.300 -0.149 0.000 0.877 282 R HN 0.146 nan 8.270 nan 0.000 0.441 283 V N 1.333 120.998 119.914 -0.414 0.000 2.568 283 V HA -0.257 3.862 4.120 -0.002 0.000 0.253 283 V C 1.748 177.667 176.094 -0.293 0.000 1.072 283 V CA 2.285 64.397 62.300 -0.314 0.000 1.084 283 V CB -0.751 30.915 31.823 -0.263 0.000 0.676 283 V HN 0.559 nan 8.190 nan 0.000 0.469 284 H N -1.971 116.907 119.070 -0.319 0.000 2.788 284 H HA 0.463 5.018 4.556 -0.002 0.000 0.262 284 H C 1.686 176.858 175.328 -0.260 0.000 0.968 284 H CA 0.354 56.224 56.048 -0.297 0.000 1.218 284 H CB -0.311 29.212 29.762 -0.397 0.000 1.443 284 H HN 0.263 nan 8.280 nan 0.000 0.478 285 G N 0.389 109.008 108.800 -0.302 0.000 2.203 285 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.263 285 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.263 285 G C 1.274 176.147 174.900 -0.045 0.000 1.012 285 G CA 0.901 45.907 45.100 -0.156 0.000 0.749 285 G HN 1.553 nan 8.290 nan 0.000 0.512 286 G N -1.307 107.453 108.800 -0.067 0.000 2.141 286 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.242 286 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.242 286 G C 0.090 175.167 174.900 0.296 0.000 0.982 286 G CA 0.776 46.027 45.100 0.252 0.000 0.662 286 G HN 1.836 nan 8.290 nan 0.000 0.527 287 N N 0.704 119.546 118.700 0.235 0.000 2.414 287 N HA 0.401 5.140 4.740 -0.002 0.000 0.256 287 N C 1.562 177.208 175.510 0.227 0.000 1.029 287 N CA -0.581 52.579 53.050 0.182 0.000 0.948 287 N CB 0.410 38.966 38.487 0.115 0.000 1.102 287 N HN 0.021 nan 8.380 nan 0.000 0.496 288 I N 2.969 123.628 120.570 0.148 0.000 2.236 288 I HA -0.282 3.887 4.170 -0.002 0.000 0.249 288 I C 1.009 177.211 176.117 0.142 0.000 1.102 288 I CA 1.725 63.088 61.300 0.105 0.000 1.365 288 I CB -0.638 37.385 38.000 0.038 0.000 1.051 288 I HN 0.586 nan 8.210 nan 0.000 0.420 289 T N 0.479 115.102 114.554 0.115 0.000 2.851 289 T HA -0.094 4.254 4.350 -0.002 0.000 0.262 289 T C 1.886 176.643 174.700 0.095 0.000 1.043 289 T CA 0.939 63.091 62.100 0.087 0.000 1.140 289 T CB 0.044 68.944 68.868 0.052 0.000 0.872 289 T HN 0.316 nan 8.240 nan 0.000 0.446 290 K N -0.041 120.427 120.400 0.112 0.000 2.148 290 K HA -0.059 4.260 4.320 -0.002 0.000 0.204 290 K C 2.036 178.722 176.600 0.143 0.000 1.050 290 K CA 0.744 57.092 56.287 0.102 0.000 0.942 290 K CB -0.019 32.533 32.500 0.087 0.000 0.724 290 K HN 0.321 nan 8.250 nan 0.000 0.446 291 W N 1.109 122.386 121.300 -0.039 0.000 2.381 291 W HA -0.161 4.498 4.660 -0.002 0.000 0.321 291 W C 1.783 178.193 176.519 -0.181 0.000 1.196 291 W CA 1.051 58.285 57.345 -0.184 0.000 1.304 291 W CB -0.695 28.544 29.460 -0.368 0.000 1.166 291 W HN -0.226 nan 8.180 nan 0.000 0.473 292 V N 1.192 121.228 119.914 0.203 0.000 2.392 292 V HA -0.308 3.810 4.120 -0.002 0.000 0.249 292 V C 2.413 178.490 176.094 -0.027 0.000 1.059 292 V CA 1.721 64.070 62.300 0.081 0.000 1.051 292 V CB -1.016 30.896 31.823 0.147 0.000 0.658 292 V HN 0.118 nan 8.190 nan 0.000 0.455 293 L N -1.290 119.938 121.223 0.009 0.000 2.109 293 L HA -0.138 4.201 4.340 -0.002 0.000 0.207 293 L C 2.443 179.294 176.870 -0.033 0.000 1.086 293 L CA 1.543 56.383 54.840 0.001 0.000 0.760 293 L CB -0.385 41.688 42.059 0.023 0.000 0.910 293 L HN 0.327 nan 8.230 nan 0.000 0.437 294 M N -0.440 119.131 119.600 -0.048 0.000 2.175 294 M HA -0.128 4.350 4.480 -0.002 0.000 0.264 294 M C 2.103 178.284 176.300 -0.199 0.000 1.063 294 M CA 2.004 57.262 55.300 -0.070 0.000 1.119 294 M CB -0.434 32.150 32.600 -0.026 0.000 1.377 294 M HN 0.304 nan 8.290 nan 0.000 0.415 295 G N -0.618 107.872 108.800 -0.518 0.000 2.421 295 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.216 295 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.216 295 G C 1.384 176.027 174.900 -0.428 0.000 1.171 295 G CA 0.861 45.234 45.100 -1.211 0.000 0.775 295 G HN 0.604 nan 8.290 nan 0.000 0.543 296 G N 0.691 109.365 108.800 -0.209 0.000 2.471 296 G HA2 0.130 4.089 3.960 -0.002 0.000 0.219 296 G HA3 0.130 4.089 3.960 -0.002 0.000 0.219 296 G C 1.863 176.751 174.900 -0.020 0.000 1.125 296 G CA 1.396 46.483 45.100 -0.022 0.000 0.775 296 G HN 0.643 nan 8.290 nan 0.000 0.548 297 A N 0.774 123.588 122.820 -0.009 0.000 1.898 297 A HA 0.177 4.496 4.320 -0.002 0.000 0.214 297 A C 2.270 179.815 177.584 -0.064 0.000 1.183 297 A CA 0.946 53.023 52.037 0.067 0.000 0.622 297 A CB -0.148 18.911 19.000 0.099 0.000 0.824 297 A HN 0.237 nan 8.150 nan 0.000 0.444 298 I N 0.266 120.805 120.570 -0.050 0.000 2.163 298 I HA -0.130 4.039 4.170 -0.002 0.000 0.240 298 I C 2.734 178.816 176.117 -0.058 0.000 1.081 298 I CA 1.385 62.673 61.300 -0.019 0.000 1.353 298 I CB -2.075 35.964 38.000 0.066 0.000 1.054 298 I HN 0.315 nan 8.210 nan 0.000 0.407 299 G N 0.944 109.731 108.800 -0.022 0.000 2.491 299 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.218 299 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.218 299 G C 1.767 176.551 174.900 -0.194 0.000 1.180 299 G CA 1.060 46.152 45.100 -0.013 0.000 0.774 299 G HN 0.487 nan 8.290 nan 0.000 0.562 300 G N 0.622 109.142 108.800 -0.467 0.000 2.450 300 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.220 300 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.220 300 G C 1.755 176.048 174.900 -1.011 0.000 1.130 300 G CA 1.013 45.468 45.100 -1.074 0.000 0.760 300 G HN 0.491 nan 8.290 nan 0.000 0.557 301 L N 0.029 120.866 121.223 -0.643 0.000 2.275 301 L HA 0.067 4.405 4.340 -0.002 0.000 0.215 301 L C 2.608 179.420 176.870 -0.096 0.000 1.119 301 L CA 1.233 55.934 54.840 -0.231 0.000 0.790 301 L CB -0.408 41.608 42.059 -0.072 0.000 0.919 301 L HN 0.214 nan 8.230 nan 0.000 0.443 302 C N -0.294 118.948 119.300 -0.097 0.000 2.489 302 C HA 0.051 4.510 4.460 -0.002 0.000 0.279 302 C C 2.773 177.770 174.990 0.012 0.000 1.266 302 C CA 0.692 59.704 59.018 -0.010 0.000 1.707 302 C CB -1.618 26.132 27.740 0.017 0.000 2.059 302 C HN 0.717 nan 8.230 nan 0.000 0.481 303 G N 0.066 108.854 108.800 -0.019 0.000 2.448 303 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.219 303 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.219 303 G C 1.541 176.484 174.900 0.071 0.000 1.127 303 G CA 0.932 46.050 45.100 0.029 0.000 0.766 303 G HN 0.493 nan 8.290 nan 0.000 0.552 304 L N -0.068 121.178 121.223 0.039 0.000 2.023 304 L HA 0.218 4.557 4.340 -0.002 0.000 0.205 304 L C 2.624 179.591 176.870 0.161 0.000 1.073 304 L CA 1.238 56.139 54.840 0.102 0.000 0.745 304 L CB -0.249 41.882 42.059 0.120 0.000 0.900 304 L HN 0.160 nan 8.230 nan 0.000 0.435 305 L N -0.442 120.856 121.223 0.125 0.000 2.275 305 L HA -0.037 4.301 4.340 -0.002 0.000 0.215 305 L C 2.097 179.060 176.870 0.154 0.000 1.119 305 L CA 0.841 55.767 54.840 0.143 0.000 0.790 305 L CB -0.897 41.225 42.059 0.105 0.000 0.919 305 L HN 0.452 nan 8.230 nan 0.000 0.443 306 G N -1.736 107.151 108.800 0.145 0.000 3.094 306 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.208 306 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.208 306 G C 0.909 175.932 174.900 0.206 0.000 1.189 306 G CA 0.115 45.301 45.100 0.144 0.000 0.856 306 G HN 0.351 nan 8.290 nan 0.000 0.510 307 F N -0.560 119.438 119.950 0.079 0.000 2.570 307 F HA 0.107 4.633 4.527 -0.002 0.000 0.290 307 F C 2.068 177.933 175.800 0.109 0.000 0.910 307 F CA 0.503 58.557 58.000 0.089 0.000 1.119 307 F CB 0.452 39.502 39.000 0.084 0.000 0.922 307 F HN 0.007 nan 8.300 nan 0.000 0.703 308 V N -1.218 118.916 119.914 0.366 0.000 3.406 308 V HA 0.561 4.680 4.120 -0.002 0.000 0.263 308 V C 0.520 176.728 176.094 0.191 0.000 1.172 308 V CA 0.841 63.313 62.300 0.286 0.000 1.140 308 V CB -0.347 31.647 31.823 0.284 0.000 0.784 308 V HN 0.390 nan 8.190 nan 0.000 0.467 309 A N -0.151 122.776 122.820 0.178 0.000 3.208 309 A HA 0.595 4.914 4.320 -0.002 0.000 0.252 309 A C -1.812 175.856 177.584 0.140 0.000 1.225 309 A CA -0.263 51.884 52.037 0.182 0.000 0.980 309 A CB 0.113 19.297 19.000 0.308 0.000 1.414 309 A HN 0.246 nan 8.150 nan 0.000 0.721 310 P HA -0.228 nan 4.420 nan 0.000 0.219 310 P C 1.741 179.095 177.300 0.089 0.000 1.144 310 P CA 2.086 65.241 63.100 0.092 0.000 0.806 310 P CB 0.268 32.012 31.700 0.073 0.000 0.771 311 A N -0.616 122.258 122.820 0.089 0.000 2.015 311 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 311 A C 2.192 179.771 177.584 -0.008 0.000 1.163 311 A CA 2.181 54.251 52.037 0.054 0.000 0.646 311 A CB -1.716 17.286 19.000 0.004 0.000 0.806 311 A HN 0.361 nan 8.150 nan 0.000 0.448 312 T N -3.390 111.149 114.554 -0.024 0.000 2.942 312 T HA 0.093 4.441 4.350 -0.002 0.000 0.265 312 T C 1.296 175.993 174.700 -0.006 0.000 1.062 312 T CA 1.111 63.163 62.100 -0.080 0.000 1.139 312 T CB -0.286 68.505 68.868 -0.128 0.000 0.883 312 T HN 0.310 nan 8.240 nan 0.000 0.468 313 S N -0.453 115.269 115.700 0.036 0.000 2.690 313 S HA 0.624 5.092 4.470 -0.002 0.000 0.285 313 S C 0.740 175.376 174.600 0.060 0.000 1.135 313 S CA 0.265 58.497 58.200 0.054 0.000 1.020 313 S CB 0.460 63.701 63.200 0.068 0.000 1.159 313 S HN 1.457 nan 8.310 nan 0.000 0.534 314 G N -0.190 108.648 108.800 0.064 0.000 2.860 314 G HA2 -0.061 3.897 3.960 -0.002 0.000 0.553 314 G HA3 -0.061 3.897 3.960 -0.002 0.000 0.553 314 G C 0.795 175.721 174.900 0.044 0.000 1.439 314 G CA -0.000 45.137 45.100 0.062 0.000 0.879 314 G HN 1.488 nan 8.290 nan 0.000 0.545 315 G N -1.014 107.798 108.800 0.020 0.000 2.450 315 G HA2 0.347 4.306 3.960 -0.002 0.000 0.220 315 G HA3 0.347 4.306 3.960 -0.002 0.000 0.220 315 G C 2.046 176.882 174.900 -0.106 0.000 1.130 315 G CA 2.218 47.279 45.100 -0.066 0.000 0.760 315 G HN 2.767 nan 8.290 nan 0.000 0.557 316 G N -0.863 107.937 108.800 0.001 0.000 2.278 316 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.210 316 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.210 316 G C 1.193 176.221 174.900 0.213 0.000 1.000 316 G CA 0.349 45.493 45.100 0.074 0.000 0.635 316 G HN 0.406 nan 8.290 nan 0.000 0.495 317 F N 1.525 121.542 119.950 0.110 0.000 2.307 317 F HA -0.115 4.411 4.527 -0.002 0.000 0.301 317 F C 2.522 178.377 175.800 0.092 0.000 1.076 317 F CA 1.063 59.125 58.000 0.103 0.000 1.383 317 F CB -0.014 39.057 39.000 0.118 0.000 1.055 317 F HN 0.211 nan 8.300 nan 0.000 0.526 318 N N 0.850 119.721 118.700 0.285 0.000 2.300 318 N HA -0.092 4.647 4.740 -0.002 0.000 0.179 318 N C 1.822 177.443 175.510 0.185 0.000 1.016 318 N CA 1.121 54.287 53.050 0.194 0.000 0.876 318 N CB -0.188 38.396 38.487 0.161 0.000 0.979 318 N HN 0.336 nan 8.380 nan 0.000 0.432 319 L N -1.085 120.276 121.223 0.229 0.000 2.395 319 L HA 0.220 4.558 4.340 -0.002 0.000 0.218 319 L C 1.852 178.879 176.870 0.262 0.000 1.130 319 L CA 0.827 55.852 54.840 0.308 0.000 0.826 319 L CB -0.595 41.669 42.059 0.342 0.000 0.941 319 L HN -0.081 nan 8.230 nan 0.000 0.451 320 I N 0.565 121.254 120.570 0.198 0.000 2.090 320 I HA -0.131 4.038 4.170 -0.002 0.000 0.236 320 I C -0.043 176.116 176.117 0.069 0.000 1.064 320 I CA 1.402 62.788 61.300 0.142 0.000 1.324 320 I CB -1.593 36.489 38.000 0.136 0.000 1.044 320 I HN 0.222 nan 8.210 nan 0.000 0.399 321 P HA -0.193 nan 4.420 nan 0.000 0.216 321 P C 1.786 179.052 177.300 -0.057 0.000 1.153 321 P CA 1.532 64.625 63.100 -0.011 0.000 0.858 321 P CB -0.074 31.619 31.700 -0.012 0.000 0.789 322 I N -0.672 119.838 120.570 -0.099 0.000 2.226 322 I HA -0.188 3.981 4.170 -0.002 0.000 0.245 322 I C 2.225 178.091 176.117 -0.419 0.000 1.100 322 I CA 1.656 62.773 61.300 -0.306 0.000 1.374 322 I CB -1.907 35.830 38.000 -0.437 0.000 1.057 322 I HN -0.082 nan 8.210 nan 0.000 0.413 323 A N 0.878 123.591 122.820 -0.178 0.000 1.873 323 A HA -0.173 4.146 4.320 -0.002 0.000 0.215 323 A C 2.408 180.010 177.584 0.030 0.000 1.186 323 A CA 2.379 54.448 52.037 0.053 0.000 0.616 323 A CB -1.133 18.052 19.000 0.308 0.000 0.823 323 A HN 0.453 nan 8.150 nan 0.000 0.442 324 T N 0.540 115.106 114.554 0.021 0.000 2.788 324 T HA -0.019 4.330 4.350 -0.002 0.000 0.268 324 T C 1.974 176.678 174.700 0.006 0.000 1.044 324 T CA 1.408 63.523 62.100 0.026 0.000 1.139 324 T CB -0.435 68.441 68.868 0.014 0.000 0.867 324 T HN 0.574 nan 8.240 nan 0.000 0.454 325 A N 0.768 123.567 122.820 -0.035 0.000 2.209 325 A HA 0.462 4.781 4.320 -0.002 0.000 0.212 325 A C 1.983 179.546 177.584 -0.035 0.000 1.158 325 A CA 0.821 52.834 52.037 -0.039 0.000 0.742 325 A CB -1.059 17.903 19.000 -0.064 0.000 0.790 325 A HN 0.925 nan 8.150 nan 0.000 0.472 326 G N -0.464 108.316 108.800 -0.033 0.000 2.198 326 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.257 326 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.257 326 G C 0.384 175.262 174.900 -0.037 0.000 1.042 326 G CA 0.536 45.634 45.100 -0.003 0.000 0.791 326 G HN 0.664 nan 8.290 nan 0.000 0.502 327 N N -1.136 117.477 118.700 -0.144 0.000 2.446 327 N HA 0.178 4.916 4.740 -0.002 0.000 0.179 327 N C 0.267 175.701 175.510 -0.127 0.000 1.054 327 N CA 0.008 52.951 53.050 -0.179 0.000 0.905 327 N CB 0.087 38.400 38.487 -0.290 0.000 0.973 327 N HN 0.362 nan 8.380 nan 0.000 0.448 328 F N 1.229 121.200 119.950 0.035 0.000 2.375 328 F HA 0.228 4.754 4.527 -0.002 0.000 0.333 328 F C 1.165 176.984 175.800 0.032 0.000 1.104 328 F CA -1.725 56.300 58.000 0.041 0.000 1.149 328 F CB 0.732 39.763 39.000 0.051 0.000 1.190 328 F HN -0.144 nan 8.300 nan 0.000 0.533 329 S N 2.324 118.178 115.700 0.257 0.000 2.645 329 S HA 0.223 4.692 4.470 -0.002 0.000 0.266 329 S C 1.093 175.759 174.600 0.112 0.000 1.258 329 S CA -0.779 57.502 58.200 0.135 0.000 0.990 329 S CB 0.770 64.027 63.200 0.096 0.000 0.967 329 S HN 0.720 nan 8.310 nan 0.000 0.556 330 M N 2.049 121.686 119.600 0.062 0.000 2.086 330 M HA 0.068 4.547 4.480 -0.002 0.000 0.261 330 M C 1.952 178.280 176.300 0.046 0.000 1.067 330 M CA 2.217 57.541 55.300 0.039 0.000 1.116 330 M CB -1.496 31.110 32.600 0.009 0.000 1.348 330 M HN 0.906 nan 8.290 nan 0.000 0.407 331 G N 0.081 108.908 108.800 0.046 0.000 2.545 331 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.217 331 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.217 331 G C 1.465 176.417 174.900 0.088 0.000 1.218 331 G CA 1.409 46.542 45.100 0.054 0.000 0.787 331 G HN 0.506 nan 8.290 nan 0.000 0.571 332 M N 0.547 120.193 119.600 0.077 0.000 2.106 332 M HA -0.000 4.479 4.480 -0.002 0.000 0.259 332 M C 2.388 178.684 176.300 -0.007 0.000 1.068 332 M CA 1.250 56.594 55.300 0.072 0.000 1.100 332 M CB -0.633 31.998 32.600 0.050 0.000 1.351 332 M HN 0.237 nan 8.290 nan 0.000 0.404 333 L N -1.742 119.474 121.223 -0.012 0.000 1.976 333 L HA -0.233 4.105 4.340 -0.002 0.000 0.209 333 L C 2.323 179.210 176.870 0.027 0.000 1.071 333 L CA 1.233 56.051 54.840 -0.036 0.000 0.746 333 L CB -0.970 41.102 42.059 0.022 0.000 0.890 333 L HN 0.121 nan 8.230 nan 0.000 0.432 334 V N -0.270 119.691 119.914 0.078 0.000 2.324 334 V HA -0.352 3.766 4.120 -0.002 0.000 0.250 334 V C 2.209 178.406 176.094 0.171 0.000 1.060 334 V CA 2.261 64.642 62.300 0.136 0.000 1.042 334 V CB -0.535 31.354 31.823 0.110 0.000 0.650 334 V HN 0.422 nan 8.190 nan 0.000 0.450 335 F N 0.328 120.289 119.950 0.019 0.000 2.113 335 F HA -0.158 4.368 4.527 -0.002 0.000 0.297 335 F C 2.095 177.899 175.800 0.006 0.000 1.103 335 F CA 1.833 59.837 58.000 0.006 0.000 1.248 335 F CB -0.159 38.832 39.000 -0.015 0.000 0.999 335 F HN 0.077 nan 8.300 nan 0.000 0.475 336 I N -0.566 119.846 120.570 -0.263 0.000 2.361 336 I HA -0.263 3.906 4.170 -0.002 0.000 0.251 336 I C 2.184 178.218 176.117 -0.139 0.000 1.133 336 I CA 0.813 61.903 61.300 -0.350 0.000 1.413 336 I CB -0.601 37.227 38.000 -0.287 0.000 1.073 336 I HN 0.218 nan 8.210 nan 0.000 0.424 337 F N 1.280 121.112 119.950 -0.196 0.000 2.022 337 F HA -0.184 4.342 4.527 -0.002 0.000 0.293 337 F C 2.443 178.186 175.800 -0.095 0.000 1.142 337 F CA 1.463 59.386 58.000 -0.128 0.000 1.177 337 F CB -0.885 38.046 39.000 -0.115 0.000 0.982 337 F HN -0.240 nan 8.300 nan 0.000 0.473 338 V N 0.725 120.545 119.914 -0.156 0.000 2.231 338 V HA -0.397 3.722 4.120 -0.002 0.000 0.250 338 V C 2.709 178.687 176.094 -0.192 0.000 1.058 338 V CA 2.432 64.608 62.300 -0.206 0.000 1.022 338 V CB -1.497 30.285 31.823 -0.068 0.000 0.640 338 V HN 0.516 nan 8.190 nan 0.000 0.445 339 A N -1.041 121.614 122.820 -0.275 0.000 2.019 339 A HA -0.206 4.112 4.320 -0.002 0.000 0.219 339 A C 2.320 179.807 177.584 -0.161 0.000 1.164 339 A CA 1.689 53.559 52.037 -0.278 0.000 0.644 339 A CB -0.456 18.187 19.000 -0.595 0.000 0.805 339 A HN 0.550 nan 8.150 nan 0.000 0.449 340 R N -0.753 119.665 120.500 -0.136 0.000 2.093 340 R HA -0.012 4.327 4.340 -0.002 0.000 0.224 340 R C 2.040 178.362 176.300 0.037 0.000 1.101 340 R CA 1.167 57.250 56.100 -0.028 0.000 0.979 340 R CB -0.472 29.837 30.300 0.016 0.000 0.877 340 R HN 0.413 nan 8.270 nan 0.000 0.441 341 V N 1.878 121.787 119.914 -0.008 0.000 2.252 341 V HA -0.310 3.809 4.120 -0.002 0.000 0.249 341 V C 2.333 178.515 176.094 0.146 0.000 1.056 341 V CA 1.945 64.322 62.300 0.129 0.000 1.022 341 V CB -0.532 31.328 31.823 0.061 0.000 0.641 341 V HN 0.242 nan 8.190 nan 0.000 0.445 342 I N 1.046 121.639 120.570 0.038 0.000 2.076 342 I HA -0.280 3.888 4.170 -0.002 0.000 0.237 342 I C 2.817 178.969 176.117 0.058 0.000 1.059 342 I CA 2.354 63.667 61.300 0.022 0.000 1.317 342 I CB -0.918 37.070 38.000 -0.020 0.000 1.037 342 I HN 0.527 nan 8.210 nan 0.000 0.398 343 T N -2.673 111.911 114.554 0.050 0.000 2.867 343 T HA -0.129 4.219 4.350 -0.002 0.000 0.268 343 T C 1.771 176.543 174.700 0.119 0.000 1.057 343 T CA 1.715 63.858 62.100 0.071 0.000 1.136 343 T CB -0.825 68.072 68.868 0.048 0.000 0.874 343 T HN 0.249 nan 8.240 nan 0.000 0.466 344 T N 2.286 116.930 114.554 0.149 0.000 2.777 344 T HA 0.126 4.474 4.350 -0.002 0.000 0.266 344 T C 1.862 176.709 174.700 0.245 0.000 1.040 344 T CA 1.138 63.365 62.100 0.211 0.000 1.141 344 T CB -0.452 68.579 68.868 0.271 0.000 0.868 344 T HN 0.301 nan 8.240 nan 0.000 0.444 345 L N 0.183 121.531 121.223 0.208 0.000 1.973 345 L HA -0.048 4.291 4.340 -0.002 0.000 0.208 345 L C 2.437 179.405 176.870 0.163 0.000 1.073 345 L CA 0.979 55.917 54.840 0.164 0.000 0.746 345 L CB -0.705 41.412 42.059 0.096 0.000 0.891 345 L HN 0.159 nan 8.230 nan 0.000 0.433 346 L N -0.782 120.514 121.223 0.123 0.000 2.151 346 L HA -0.320 4.018 4.340 -0.002 0.000 0.215 346 L C 2.489 179.463 176.870 0.173 0.000 1.084 346 L CA 1.625 56.535 54.840 0.117 0.000 0.764 346 L CB -0.642 41.468 42.059 0.085 0.000 0.891 346 L HN 0.414 nan 8.230 nan 0.000 0.435 347 C N -2.671 116.751 119.300 0.204 0.000 2.507 347 C HA -0.008 4.451 4.460 -0.002 0.000 0.280 347 C C 2.522 177.677 174.990 0.275 0.000 1.345 347 C CA -0.162 59.000 59.018 0.240 0.000 1.736 347 C CB -0.568 27.300 27.740 0.214 0.000 2.060 347 C HN 0.573 nan 8.230 nan 0.000 0.498 348 F N 1.580 121.615 119.950 0.141 0.000 2.220 348 F HA 0.015 4.541 4.527 -0.002 0.000 0.290 348 F C 2.445 178.331 175.800 0.142 0.000 1.080 348 F CA 1.633 59.715 58.000 0.138 0.000 1.318 348 F CB -0.490 38.596 39.000 0.143 0.000 1.063 348 F HN -0.005 nan 8.300 nan 0.000 0.498 349 S N -0.183 115.620 115.700 0.173 0.000 2.440 349 S HA -0.177 4.292 4.470 -0.002 0.000 0.238 349 S C 1.908 176.552 174.600 0.074 0.000 1.010 349 S CA 1.250 59.493 58.200 0.071 0.000 0.972 349 S CB -0.794 62.468 63.200 0.103 0.000 0.774 349 S HN 0.539 nan 8.310 nan 0.000 0.501 350 S N 0.692 116.480 115.700 0.147 0.000 2.650 350 S HA 0.317 4.785 4.470 -0.002 0.000 0.219 350 S C 1.413 176.237 174.600 0.373 0.000 0.960 350 S CA 0.456 58.822 58.200 0.278 0.000 0.925 350 S CB -0.505 62.912 63.200 0.361 0.000 0.775 350 S HN 0.693 nan 8.310 nan 0.000 0.525 351 G N 0.828 109.697 108.800 0.114 0.000 2.203 351 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.263 351 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.263 351 G C 0.316 175.167 174.900 -0.083 0.000 1.012 351 G CA 0.081 45.196 45.100 0.025 0.000 0.749 351 G HN 1.358 nan 8.290 nan 0.000 0.512 352 A N 0.753 123.480 122.820 -0.154 0.000 2.462 352 A HA 0.609 4.927 4.320 -0.002 0.000 0.243 352 A C -1.062 176.411 177.584 -0.185 0.000 1.076 352 A CA -0.531 51.250 52.037 -0.428 0.000 0.773 352 A CB 0.391 19.185 19.000 -0.345 0.000 1.010 352 A HN 0.290 nan 8.150 nan 0.000 0.493 353 P HA 0.415 nan 4.420 nan 0.000 0.271 353 P C 0.145 177.474 177.300 0.048 0.000 1.220 353 P CA 0.803 63.874 63.100 -0.048 0.000 0.768 353 P CB 0.855 32.531 31.700 -0.040 0.000 0.848 354 G N 1.474 110.330 108.800 0.092 0.000 2.312 354 G HA2 0.367 4.325 3.960 -0.002 0.000 0.322 354 G HA3 0.367 4.325 3.960 -0.002 0.000 0.322 354 G C -0.268 174.779 174.900 0.245 0.000 1.645 354 G CA -0.430 44.755 45.100 0.141 0.000 0.919 354 G HN 0.594 nan 8.290 nan 0.000 0.699 355 G N -0.569 108.333 108.800 0.170 0.000 2.664 355 G HA2 0.496 4.455 3.960 -0.002 0.000 0.242 355 G HA3 0.496 4.455 3.960 -0.002 0.000 0.242 355 G C 1.017 176.016 174.900 0.166 0.000 1.225 355 G CA 0.141 45.372 45.100 0.218 0.000 0.849 355 G HN 1.355 nan 8.290 nan 0.000 0.581 356 I N -0.178 120.418 120.570 0.043 0.000 4.057 356 I HA 0.226 4.394 4.170 -0.002 0.000 0.334 356 I C 1.695 177.819 176.117 0.011 0.000 1.308 356 I CA -0.381 60.822 61.300 -0.162 0.000 1.125 356 I CB 0.056 37.642 38.000 -0.691 0.000 1.034 356 I HN 0.531 nan 8.210 nan 0.000 0.401 357 F N 1.669 121.625 119.950 0.010 0.000 2.043 357 F HA -0.325 4.201 4.527 -0.002 0.000 0.297 357 F C 2.558 178.378 175.800 0.032 0.000 1.121 357 F CA 2.470 60.494 58.000 0.041 0.000 1.199 357 F CB -0.540 38.559 39.000 0.164 0.000 0.968 357 F HN 0.169 nan 8.300 nan 0.000 0.478 358 A N 0.085 123.079 122.820 0.290 0.000 1.835 358 A HA -0.141 4.177 4.320 -0.002 0.000 0.215 358 A C -0.271 177.294 177.584 -0.032 0.000 1.199 358 A CA 1.909 53.991 52.037 0.075 0.000 0.615 358 A CB -2.158 16.753 19.000 -0.148 0.000 0.838 358 A HN 0.270 nan 8.150 nan 0.000 0.444 359 P HA -0.107 nan 4.420 nan 0.000 0.223 359 P C 1.463 178.765 177.300 0.003 0.000 1.144 359 P CA 1.056 64.158 63.100 0.004 0.000 0.783 359 P CB -0.144 31.582 31.700 0.044 0.000 0.771 360 M N -1.791 117.785 119.600 -0.040 0.000 2.200 360 M HA -0.078 4.401 4.480 -0.002 0.000 0.265 360 M C 1.821 178.075 176.300 -0.076 0.000 1.066 360 M CA 1.522 56.759 55.300 -0.105 0.000 1.127 360 M CB -0.619 31.857 32.600 -0.206 0.000 1.379 360 M HN -0.034 nan 8.290 nan 0.000 0.420 361 L N -0.297 120.895 121.223 -0.052 0.000 2.017 361 L HA -0.153 4.185 4.340 -0.002 0.000 0.208 361 L C 2.819 179.716 176.870 0.044 0.000 1.073 361 L CA 1.375 56.205 54.840 -0.017 0.000 0.745 361 L CB -1.020 41.062 42.059 0.038 0.000 0.894 361 L HN 0.257 nan 8.230 nan 0.000 0.432 362 A N 0.268 123.134 122.820 0.076 0.000 1.873 362 A HA -0.237 4.081 4.320 -0.002 0.000 0.218 362 A C 2.293 179.930 177.584 0.090 0.000 1.193 362 A CA 1.961 54.059 52.037 0.102 0.000 0.629 362 A CB -0.993 18.062 19.000 0.092 0.000 0.826 362 A HN 0.365 nan 8.150 nan 0.000 0.447 363 L N -0.796 120.479 121.223 0.087 0.000 2.079 363 L HA -0.152 4.187 4.340 -0.002 0.000 0.210 363 L C 2.825 179.739 176.870 0.073 0.000 1.081 363 L CA 1.173 56.095 54.840 0.136 0.000 0.752 363 L CB -0.695 41.450 42.059 0.143 0.000 0.896 363 L HN 0.517 nan 8.230 nan 0.000 0.433 364 G N -1.116 107.747 108.800 0.104 0.000 2.402 364 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.216 364 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.216 364 G C 1.550 176.526 174.900 0.127 0.000 1.162 364 G CA 1.160 46.377 45.100 0.195 0.000 0.777 364 G HN 0.296 nan 8.290 nan 0.000 0.539 365 T N 1.201 115.790 114.554 0.058 0.000 2.622 365 T HA -0.155 4.194 4.350 -0.002 0.000 0.266 365 T C 2.522 177.253 174.700 0.051 0.000 1.047 365 T CA 1.498 63.635 62.100 0.061 0.000 1.159 365 T CB -0.530 68.385 68.868 0.078 0.000 0.863 365 T HN 0.038 nan 8.240 nan 0.000 0.422 366 V N 1.523 121.449 119.914 0.019 0.000 2.392 366 V HA -0.131 3.988 4.120 -0.002 0.000 0.249 366 V C 2.396 178.362 176.094 -0.213 0.000 1.059 366 V CA 1.372 63.646 62.300 -0.044 0.000 1.051 366 V CB -0.734 31.063 31.823 -0.042 0.000 0.658 366 V HN 0.294 nan 8.190 nan 0.000 0.455 367 L N 1.195 122.197 121.223 -0.368 0.000 2.044 367 L HA 0.096 4.435 4.340 -0.002 0.000 0.205 367 L C 2.389 179.186 176.870 -0.121 0.000 1.075 367 L CA 2.330 56.862 54.840 -0.514 0.000 0.747 367 L CB -1.377 40.182 42.059 -0.834 0.000 0.903 367 L HN 0.244 nan 8.230 nan 0.000 0.435 368 G N -1.536 107.308 108.800 0.075 0.000 2.446 368 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.217 368 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.217 368 G C 1.440 176.457 174.900 0.195 0.000 1.168 368 G CA 1.346 46.558 45.100 0.187 0.000 0.771 368 G HN 0.425 nan 8.290 nan 0.000 0.551 369 T N 1.726 116.356 114.554 0.127 0.000 2.665 369 T HA -0.080 4.268 4.350 -0.002 0.000 0.268 369 T C 2.809 177.556 174.700 0.078 0.000 1.035 369 T CA 1.843 64.017 62.100 0.125 0.000 1.151 369 T CB -0.496 68.443 68.868 0.120 0.000 0.862 369 T HN 0.413 nan 8.240 nan 0.000 0.438 370 A N 1.055 123.887 122.820 0.020 0.000 1.865 370 A HA -0.088 4.231 4.320 -0.002 0.000 0.217 370 A C 2.051 179.613 177.584 -0.037 0.000 1.191 370 A CA 1.717 53.737 52.037 -0.028 0.000 0.623 370 A CB -1.144 17.798 19.000 -0.096 0.000 0.826 370 A HN 0.508 nan 8.150 nan 0.000 0.444 371 F N 1.096 120.952 119.950 -0.156 0.000 2.161 371 F HA -0.089 4.437 4.527 -0.002 0.000 0.300 371 F C 2.299 177.881 175.800 -0.363 0.000 1.089 371 F CA 1.642 59.510 58.000 -0.220 0.000 1.282 371 F CB -0.507 38.386 39.000 -0.177 0.000 1.010 371 F HN 0.219 nan 8.300 nan 0.000 0.485 372 G N 0.363 109.104 108.800 -0.097 0.000 2.418 372 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.217 372 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.217 372 G C 1.614 176.380 174.900 -0.224 0.000 1.158 372 G CA 0.988 45.923 45.100 -0.275 0.000 0.771 372 G HN 0.368 nan 8.290 nan 0.000 0.545 373 M N 0.298 119.823 119.600 -0.125 0.000 2.065 373 M HA -0.094 4.385 4.480 -0.002 0.000 0.259 373 M C 2.719 178.903 176.300 -0.193 0.000 1.069 373 M CA 1.226 56.461 55.300 -0.108 0.000 1.110 373 M CB -0.727 31.837 32.600 -0.060 0.000 1.328 373 M HN 0.122 nan 8.290 nan 0.000 0.405 374 V N 0.775 120.523 119.914 -0.276 0.000 2.287 374 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 374 V C 2.769 178.618 176.094 -0.408 0.000 1.053 374 V CA 2.024 64.122 62.300 -0.336 0.000 1.027 374 V CB -1.698 29.887 31.823 -0.397 0.000 0.646 374 V HN 0.524 nan 8.190 nan 0.000 0.447 375 A N 0.071 122.568 122.820 -0.538 0.000 1.873 375 A HA -0.197 4.121 4.320 -0.002 0.000 0.218 375 A C 2.446 179.923 177.584 -0.179 0.000 1.193 375 A CA 2.367 54.143 52.037 -0.435 0.000 0.629 375 A CB -0.925 17.586 19.000 -0.816 0.000 0.826 375 A HN 0.326 nan 8.150 nan 0.000 0.447 376 V N 1.113 120.938 119.914 -0.149 0.000 2.282 376 V HA -0.352 3.767 4.120 -0.002 0.000 0.249 376 V C 2.636 178.674 176.094 -0.093 0.000 1.057 376 V CA 2.692 64.967 62.300 -0.041 0.000 1.032 376 V CB -1.023 30.791 31.823 -0.015 0.000 0.645 376 V HN 0.947 nan 8.190 nan 0.000 0.447 377 E N -0.081 120.023 120.200 -0.159 0.000 2.158 377 E HA -0.139 4.209 4.350 -0.002 0.000 0.191 377 E C 2.108 178.544 176.600 -0.273 0.000 0.982 377 E CA 1.125 57.418 56.400 -0.178 0.000 0.823 377 E CB -0.415 29.187 29.700 -0.162 0.000 0.766 377 E HN 0.523 nan 8.360 nan 0.000 0.468 378 L N -0.341 120.623 121.223 -0.433 0.000 2.093 378 L HA 0.013 4.352 4.340 -0.002 0.000 0.208 378 L C 0.486 176.786 176.870 -0.949 0.000 1.085 378 L CA 0.813 55.174 54.840 -0.797 0.000 0.755 378 L CB 0.048 41.376 42.059 -1.218 0.000 0.904 378 L HN 0.119 nan 8.230 nan 0.000 0.435 379 F N -0.753 119.109 119.950 -0.146 0.000 2.660 379 F HA 0.297 4.823 4.527 -0.002 0.000 0.352 379 F C -1.684 174.000 175.800 -0.193 0.000 1.257 379 F CA -1.595 56.265 58.000 -0.234 0.000 1.200 379 F CB 0.529 39.344 39.000 -0.308 0.000 1.473 379 F HN -0.175 nan 8.300 nan 0.000 0.561 380 P HA -0.182 nan 4.420 nan 0.000 0.229 380 P C 1.175 178.356 177.300 -0.199 0.000 1.160 380 P CA 1.082 64.111 63.100 -0.120 0.000 0.777 380 P CB 0.265 31.886 31.700 -0.131 0.000 0.814 381 Q N -0.773 118.946 119.800 -0.135 0.000 2.435 381 Q HA -0.114 4.225 4.340 -0.002 0.000 0.207 381 Q C 1.408 177.548 176.000 0.234 0.000 0.956 381 Q CA 1.004 56.778 55.803 -0.049 0.000 0.917 381 Q CB -0.966 27.750 28.738 -0.037 0.000 0.997 381 Q HN 0.395 nan 8.270 nan 0.000 0.497 382 Y N 0.083 120.505 120.300 0.203 0.000 2.517 382 Y HA 0.017 4.565 4.550 -0.002 0.000 0.281 382 Y C -0.062 176.042 175.900 0.341 0.000 1.125 382 Y CA -0.046 58.208 58.100 0.257 0.000 1.283 382 Y CB 0.156 38.724 38.460 0.179 0.000 1.042 382 Y HN 0.298 nan 8.280 nan 0.000 0.547 383 H N -0.789 118.420 119.070 0.231 0.000 2.839 383 H HA -0.157 4.398 4.556 -0.002 0.000 0.298 383 H C -0.241 175.181 175.328 0.157 0.000 1.224 383 H CA 0.016 56.154 56.048 0.151 0.000 1.144 383 H CB -2.279 27.551 29.762 0.114 0.000 1.372 383 H HN 0.228 nan 8.280 nan 0.000 0.408 384 L N 0.200 121.591 121.223 0.281 0.000 2.479 384 L HA 0.161 4.500 4.340 -0.002 0.000 0.270 384 L C 1.052 178.058 176.870 0.226 0.000 1.236 384 L CA 0.619 55.636 54.840 0.296 0.000 0.823 384 L CB 0.469 42.773 42.059 0.409 0.000 1.098 384 L HN 0.407 nan 8.230 nan 0.000 0.500 385 E N 0.218 120.559 120.200 0.235 0.000 2.279 385 E HA 0.313 4.662 4.350 -0.002 0.000 0.252 385 E C 0.330 177.081 176.600 0.252 0.000 0.894 385 E CA -0.315 56.190 56.400 0.175 0.000 0.785 385 E CB 1.679 31.441 29.700 0.103 0.000 1.237 385 E HN 0.688 nan 8.360 nan 0.000 0.418 386 A N 3.645 126.614 122.820 0.249 0.000 1.985 386 A HA -0.254 4.065 4.320 -0.002 0.000 0.223 386 A C 1.913 179.678 177.584 0.302 0.000 1.189 386 A CA 2.252 54.475 52.037 0.311 0.000 0.658 386 A CB -0.952 18.140 19.000 0.153 0.000 0.820 386 A HN 0.767 nan 8.150 nan 0.000 0.464 387 G N -0.976 107.924 108.800 0.166 0.000 2.479 387 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.220 387 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.220 387 G C 1.611 176.549 174.900 0.063 0.000 1.115 387 G CA 2.009 47.169 45.100 0.100 0.000 0.757 387 G HN 0.768 nan 8.290 nan 0.000 0.560 388 T N -1.372 113.200 114.554 0.031 0.000 2.812 388 T HA -0.006 4.343 4.350 -0.002 0.000 0.264 388 T C 2.060 176.709 174.700 -0.085 0.000 1.042 388 T CA 0.826 62.862 62.100 -0.107 0.000 1.140 388 T CB -0.452 68.275 68.868 -0.235 0.000 0.870 388 T HN 0.193 nan 8.240 nan 0.000 0.445 389 F N 2.187 122.249 119.950 0.186 0.000 2.325 389 F HA 0.320 4.846 4.527 -0.002 0.000 0.299 389 F C 2.935 178.794 175.800 0.100 0.000 1.090 389 F CA 0.421 58.528 58.000 0.178 0.000 1.392 389 F CB -0.722 38.375 39.000 0.162 0.000 1.053 389 F HN 0.245 nan 8.300 nan 0.000 0.521 390 A N 0.495 123.458 122.820 0.238 0.000 1.902 390 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 390 A C 2.150 179.765 177.584 0.051 0.000 1.181 390 A CA 1.611 53.727 52.037 0.131 0.000 0.623 390 A CB -0.982 18.083 19.000 0.109 0.000 0.818 390 A HN 0.426 nan 8.150 nan 0.000 0.443 391 I N -0.771 119.807 120.570 0.014 0.000 2.876 391 I HA -0.079 4.090 4.170 -0.002 0.000 0.264 391 I C 2.671 178.732 176.117 -0.093 0.000 1.204 391 I CA 0.643 61.913 61.300 -0.049 0.000 1.485 391 I CB -0.059 37.900 38.000 -0.068 0.000 1.103 391 I HN 0.332 nan 8.210 nan 0.000 0.446 392 A N 0.721 123.501 122.820 -0.067 0.000 1.930 392 A HA 0.021 4.340 4.320 -0.002 0.000 0.215 392 A C 2.353 179.830 177.584 -0.179 0.000 1.176 392 A CA 1.469 53.441 52.037 -0.107 0.000 0.632 392 A CB -1.019 18.002 19.000 0.035 0.000 0.819 392 A HN 0.409 nan 8.150 nan 0.000 0.445 393 G N -0.988 107.736 108.800 -0.127 0.000 2.572 393 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.216 393 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.216 393 G C 1.474 176.169 174.900 -0.340 0.000 1.133 393 G CA 0.847 45.774 45.100 -0.290 0.000 0.791 393 G HN 0.464 nan 8.290 nan 0.000 0.538 394 M N 0.952 120.442 119.600 -0.184 0.000 2.065 394 M HA 0.036 4.514 4.480 -0.002 0.000 0.259 394 M C 2.320 178.495 176.300 -0.208 0.000 1.069 394 M CA 1.999 57.216 55.300 -0.138 0.000 1.110 394 M CB -0.122 32.421 32.600 -0.094 0.000 1.328 394 M HN 0.156 nan 8.290 nan 0.000 0.405 395 G N -1.359 107.290 108.800 -0.252 0.000 2.985 395 G HA2 0.265 4.224 3.960 -0.002 0.000 0.209 395 G HA3 0.265 4.224 3.960 -0.002 0.000 0.209 395 G C 1.236 175.930 174.900 -0.344 0.000 1.165 395 G CA 0.527 45.469 45.100 -0.263 0.000 0.776 395 G HN 0.602 nan 8.290 nan 0.000 0.541 396 A N 0.489 122.981 122.820 -0.546 0.000 1.929 396 A HA 0.177 4.496 4.320 -0.002 0.000 0.216 396 A C 2.165 179.439 177.584 -0.516 0.000 1.176 396 A CA 0.620 52.196 52.037 -0.768 0.000 0.628 396 A CB -0.305 17.710 19.000 -1.642 0.000 0.816 396 A HN 0.326 nan 8.150 nan 0.000 0.444 397 L N -0.252 120.770 121.223 -0.335 0.000 2.093 397 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 397 L C 2.279 179.060 176.870 -0.149 0.000 1.085 397 L CA 1.395 56.246 54.840 0.019 0.000 0.755 397 L CB -0.606 41.510 42.059 0.095 0.000 0.904 397 L HN 0.421 nan 8.230 nan 0.000 0.435 398 L N -0.484 120.583 121.223 -0.261 0.000 2.265 398 L HA -0.150 4.189 4.340 -0.002 0.000 0.215 398 L C 2.401 179.124 176.870 -0.244 0.000 1.117 398 L CA 0.947 55.578 54.840 -0.349 0.000 0.782 398 L CB -0.419 41.378 42.059 -0.437 0.000 0.914 398 L HN 0.258 nan 8.230 nan 0.000 0.441 399 A N -1.218 121.487 122.820 -0.193 0.000 2.195 399 A HA 0.347 4.665 4.320 -0.002 0.000 0.210 399 A C 2.104 179.634 177.584 -0.090 0.000 1.165 399 A CA 0.896 52.852 52.037 -0.134 0.000 0.806 399 A CB -0.057 18.858 19.000 -0.142 0.000 0.847 399 A HN 0.323 nan 8.150 nan 0.000 0.482 400 A N -1.638 121.142 122.820 -0.067 0.000 2.055 400 A HA 0.329 4.648 4.320 -0.002 0.000 0.205 400 A C 2.130 179.696 177.584 -0.030 0.000 1.235 400 A CA 1.302 53.334 52.037 -0.008 0.000 0.822 400 A CB -0.142 18.919 19.000 0.103 0.000 0.903 400 A HN 0.302 nan 8.150 nan 0.000 0.473 401 S N -0.249 115.416 115.700 -0.059 0.000 2.384 401 S HA 0.060 4.529 4.470 -0.002 0.000 0.217 401 S C 1.751 176.268 174.600 -0.138 0.000 1.041 401 S CA 1.059 59.220 58.200 -0.065 0.000 0.948 401 S CB -0.241 62.954 63.200 -0.009 0.000 0.872 401 S HN 0.672 nan 8.310 nan 0.000 0.512 402 I N -0.624 119.809 120.570 -0.228 0.000 3.793 402 I HA 0.278 4.446 4.170 -0.002 0.000 0.315 402 I C -0.159 175.891 176.117 -0.112 0.000 1.275 402 I CA 0.179 61.315 61.300 -0.274 0.000 1.214 402 I CB 0.058 37.725 38.000 -0.554 0.000 1.018 402 I HN 0.016 nan 8.210 nan 0.000 0.439 403 R N 0.804 121.247 120.500 -0.094 0.000 3.516 403 R HA -0.172 4.166 4.340 -0.002 0.000 0.271 403 R C 0.039 176.332 176.300 -0.012 0.000 1.098 403 R CA 0.833 56.902 56.100 -0.051 0.000 0.732 403 R CB -2.660 27.616 30.300 -0.041 0.000 1.152 403 R HN 0.645 nan 8.270 nan 0.000 0.455 404 A N 0.384 123.206 122.820 0.003 0.000 2.938 404 A HA 0.502 4.821 4.320 -0.002 0.000 0.344 404 A C -1.188 176.409 177.584 0.022 0.000 1.142 404 A CA -1.144 50.939 52.037 0.077 0.000 0.841 404 A CB 0.891 20.052 19.000 0.268 0.000 1.083 404 A HN -0.046 nan 8.150 nan 0.000 0.479 405 P HA -0.113 nan 4.420 nan 0.000 0.217 405 P C 1.571 178.856 177.300 -0.025 0.000 1.154 405 P CA 0.438 63.510 63.100 -0.046 0.000 0.841 405 P CB 0.200 31.867 31.700 -0.055 0.000 0.788 406 L N 0.125 121.350 121.223 0.002 0.000 2.127 406 L HA -0.100 4.239 4.340 -0.002 0.000 0.211 406 L C 1.994 178.885 176.870 0.034 0.000 1.089 406 L CA 2.206 57.054 54.840 0.013 0.000 0.757 406 L CB -1.756 40.315 42.059 0.020 0.000 0.899 406 L HN -0.070 nan 8.230 nan 0.000 0.434 407 T N -1.056 113.546 114.554 0.081 0.000 2.896 407 T HA 0.000 4.349 4.350 -0.002 0.000 0.263 407 T C 1.684 176.409 174.700 0.042 0.000 1.050 407 T CA 0.961 63.132 62.100 0.117 0.000 1.140 407 T CB -0.653 68.394 68.868 0.297 0.000 0.877 407 T HN 0.540 nan 8.240 nan 0.000 0.457 408 G N 1.776 110.572 108.800 -0.007 0.000 2.402 408 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.216 408 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.216 408 G C 1.442 176.283 174.900 -0.099 0.000 1.162 408 G CA 0.313 45.361 45.100 -0.087 0.000 0.777 408 G HN 0.329 nan 8.290 nan 0.000 0.539 409 I N 0.988 121.510 120.570 -0.081 0.000 2.163 409 I HA -0.042 4.126 4.170 -0.002 0.000 0.240 409 I C 2.764 178.846 176.117 -0.057 0.000 1.081 409 I CA 0.855 62.106 61.300 -0.082 0.000 1.353 409 I CB -0.926 37.032 38.000 -0.070 0.000 1.054 409 I HN 0.143 nan 8.210 nan 0.000 0.407 410 I N 0.052 120.603 120.570 -0.032 0.000 2.493 410 I HA -0.272 3.896 4.170 -0.002 0.000 0.254 410 I C 2.436 178.529 176.117 -0.041 0.000 1.160 410 I CA 0.654 61.941 61.300 -0.022 0.000 1.445 410 I CB -0.108 37.889 38.000 -0.006 0.000 1.086 410 I HN 0.179 nan 8.210 nan 0.000 0.433 411 L N 0.173 121.362 121.223 -0.055 0.000 2.027 411 L HA -0.143 4.195 4.340 -0.002 0.000 0.206 411 L C 2.396 179.189 176.870 -0.130 0.000 1.074 411 L CA 1.782 56.564 54.840 -0.096 0.000 0.745 411 L CB -0.391 41.598 42.059 -0.116 0.000 0.898 411 L HN -0.049 nan 8.230 nan 0.000 0.433 412 V N -0.346 119.492 119.914 -0.127 0.000 2.237 412 V HA -0.295 3.824 4.120 -0.002 0.000 0.245 412 V C 2.518 178.557 176.094 -0.091 0.000 1.046 412 V CA 1.819 64.044 62.300 -0.125 0.000 1.007 412 V CB -0.914 30.833 31.823 -0.128 0.000 0.638 412 V HN 0.543 nan 8.190 nan 0.000 0.445 413 L N 0.472 121.656 121.223 -0.064 0.000 2.064 413 L HA -0.268 4.071 4.340 -0.002 0.000 0.216 413 L C 2.347 179.198 176.870 -0.031 0.000 1.077 413 L CA 2.161 56.985 54.840 -0.027 0.000 0.766 413 L CB -0.810 41.257 42.059 0.014 0.000 0.890 413 L HN 0.416 nan 8.230 nan 0.000 0.435 414 E N -1.437 118.736 120.200 -0.045 0.000 2.204 414 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 414 E C 2.064 178.633 176.600 -0.051 0.000 0.989 414 E CA 1.357 57.732 56.400 -0.042 0.000 0.824 414 E CB -0.073 29.602 29.700 -0.042 0.000 0.756 414 E HN 0.603 nan 8.360 nan 0.000 0.477 415 M N -0.622 118.931 119.600 -0.078 0.000 2.545 415 M HA -0.022 4.456 4.480 -0.002 0.000 0.264 415 M C 2.348 178.596 176.300 -0.087 0.000 1.155 415 M CA 1.123 56.363 55.300 -0.099 0.000 1.162 415 M CB 0.254 32.756 32.600 -0.164 0.000 1.330 415 M HN 0.097 nan 8.290 nan 0.000 0.479 416 T N -3.862 110.646 114.554 -0.076 0.000 3.044 416 T HA 0.001 4.350 4.350 -0.002 0.000 0.255 416 T C 0.708 175.384 174.700 -0.040 0.000 1.073 416 T CA 0.231 62.293 62.100 -0.062 0.000 1.125 416 T CB -0.029 68.800 68.868 -0.066 0.000 0.908 416 T HN 0.308 nan 8.240 nan 0.000 0.480 417 D N 1.988 122.371 120.400 -0.028 0.000 2.705 417 D HA -0.150 4.489 4.640 -0.002 0.000 0.240 417 D C -0.830 175.472 176.300 0.004 0.000 1.137 417 D CA 0.315 54.312 54.000 -0.005 0.000 0.677 417 D CB -1.814 38.981 40.800 -0.008 0.000 1.049 417 D HN 0.595 nan 8.370 nan 0.000 0.427 418 N N 0.950 119.650 118.700 -0.000 0.000 2.818 418 N HA 0.004 4.742 4.740 -0.002 0.000 0.301 418 N C 0.666 176.165 175.510 -0.017 0.000 1.821 418 N CA -0.398 52.641 53.050 -0.018 0.000 0.930 418 N CB 0.244 38.696 38.487 -0.059 0.000 1.263 418 N HN 0.261 nan 8.380 nan 0.000 0.487 419 Y N 2.247 122.503 120.300 -0.074 0.000 2.403 419 Y HA -0.223 4.326 4.550 -0.002 0.000 0.291 419 Y C 2.023 177.869 175.900 -0.089 0.000 1.143 419 Y CA 1.768 59.822 58.100 -0.077 0.000 1.257 419 Y CB 0.318 38.742 38.460 -0.059 0.000 0.984 419 Y HN 0.306 nan 8.280 nan 0.000 0.550 420 Q N -0.073 119.584 119.800 -0.239 0.000 2.437 420 Q HA -0.040 4.299 4.340 -0.002 0.000 0.210 420 Q C 1.214 177.016 176.000 -0.330 0.000 0.972 420 Q CA 1.442 57.067 55.803 -0.296 0.000 0.903 420 Q CB -0.766 27.884 28.738 -0.146 0.000 0.967 420 Q HN 0.547 nan 8.270 nan 0.000 0.486 421 L N -0.103 120.932 121.223 -0.314 0.000 2.685 421 L HA 0.201 4.539 4.340 -0.002 0.000 0.233 421 L C 1.212 177.852 176.870 -0.384 0.000 1.173 421 L CA -0.277 54.357 54.840 -0.344 0.000 0.961 421 L CB 0.006 41.893 42.059 -0.287 0.000 1.217 421 L HN 0.180 nan 8.230 nan 0.000 0.478 422 I N -0.119 120.183 120.570 -0.446 0.000 2.226 422 I HA -0.290 3.879 4.170 -0.002 0.000 0.245 422 I C 2.084 178.016 176.117 -0.309 0.000 1.100 422 I CA 1.656 62.729 61.300 -0.379 0.000 1.374 422 I CB 0.098 37.781 38.000 -0.529 0.000 1.057 422 I HN 0.168 nan 8.210 nan 0.000 0.413 423 L N 0.947 121.973 121.223 -0.329 0.000 1.976 423 L HA -0.115 4.224 4.340 -0.002 0.000 0.209 423 L C -0.392 176.272 176.870 -0.343 0.000 1.071 423 L CA 2.415 57.091 54.840 -0.273 0.000 0.746 423 L CB -2.038 39.883 42.059 -0.230 0.000 0.890 423 L HN 0.157 nan 8.230 nan 0.000 0.432 424 P HA -0.216 nan 4.420 nan 0.000 0.216 424 P C 2.038 179.012 177.300 -0.543 0.000 1.154 424 P CA 1.748 64.274 63.100 -0.957 0.000 0.865 424 P CB -0.108 30.581 31.700 -1.685 0.000 0.789 425 M N -1.925 117.428 119.600 -0.412 0.000 2.117 425 M HA -0.134 4.344 4.480 -0.002 0.000 0.262 425 M C 1.928 178.110 176.300 -0.197 0.000 1.065 425 M CA 1.633 56.773 55.300 -0.267 0.000 1.114 425 M CB -0.783 31.683 32.600 -0.223 0.000 1.361 425 M HN -0.096 nan 8.290 nan 0.000 0.408 426 I N 0.463 120.928 120.570 -0.176 0.000 2.202 426 I HA -0.226 3.942 4.170 -0.002 0.000 0.242 426 I C 2.394 178.451 176.117 -0.100 0.000 1.091 426 I CA 1.629 62.858 61.300 -0.119 0.000 1.368 426 I CB -1.005 36.938 38.000 -0.096 0.000 1.058 426 I HN 0.293 nan 8.210 nan 0.000 0.410 427 I N 0.613 121.119 120.570 -0.105 0.000 2.163 427 I HA -0.326 3.842 4.170 -0.002 0.000 0.243 427 I C 2.514 178.614 176.117 -0.028 0.000 1.085 427 I CA 1.639 62.911 61.300 -0.048 0.000 1.347 427 I CB -0.551 37.436 38.000 -0.023 0.000 1.044 427 I HN 0.226 nan 8.210 nan 0.000 0.408 428 T N 0.302 114.825 114.554 -0.052 0.000 2.674 428 T HA -0.129 4.219 4.350 -0.002 0.000 0.265 428 T C 1.920 176.556 174.700 -0.106 0.000 1.039 428 T CA 1.550 63.615 62.100 -0.059 0.000 1.150 428 T CB -0.832 67.982 68.868 -0.090 0.000 0.864 428 T HN 0.585 nan 8.240 nan 0.000 0.427 429 G N 1.275 109.990 108.800 -0.141 0.000 2.446 429 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.217 429 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.217 429 G C 1.494 176.343 174.900 -0.085 0.000 1.168 429 G CA 0.667 45.681 45.100 -0.144 0.000 0.771 429 G HN 0.356 nan 8.290 nan 0.000 0.551 430 L N 1.410 122.599 121.223 -0.057 0.000 2.141 430 L HA 0.153 4.491 4.340 -0.002 0.000 0.209 430 L C 2.963 179.833 176.870 -0.001 0.000 1.094 430 L CA 1.777 56.601 54.840 -0.027 0.000 0.763 430 L CB -0.793 41.257 42.059 -0.016 0.000 0.908 430 L HN 0.227 nan 8.230 nan 0.000 0.437 431 G N -1.515 107.291 108.800 0.009 0.000 2.432 431 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.219 431 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.219 431 G C 1.619 176.548 174.900 0.049 0.000 1.135 431 G CA 0.721 45.848 45.100 0.044 0.000 0.767 431 G HN 0.526 nan 8.290 nan 0.000 0.550 432 A N 0.341 123.173 122.820 0.020 0.000 1.929 432 A HA 0.069 4.388 4.320 -0.002 0.000 0.216 432 A C 2.528 180.120 177.584 0.013 0.000 1.176 432 A CA 2.249 54.310 52.037 0.041 0.000 0.628 432 A CB -0.616 18.384 19.000 0.001 0.000 0.816 432 A HN 0.287 nan 8.150 nan 0.000 0.444 433 T N 0.247 114.789 114.554 -0.021 0.000 2.896 433 T HA 0.023 4.372 4.350 -0.002 0.000 0.263 433 T C 1.813 176.472 174.700 -0.068 0.000 1.050 433 T CA 1.128 63.200 62.100 -0.047 0.000 1.140 433 T CB -0.299 68.536 68.868 -0.054 0.000 0.877 433 T HN 0.301 nan 8.240 nan 0.000 0.457 434 L N 0.404 121.609 121.223 -0.030 0.000 2.093 434 L HA 0.029 4.368 4.340 -0.002 0.000 0.208 434 L C 2.346 179.232 176.870 0.027 0.000 1.085 434 L CA 0.893 55.721 54.840 -0.020 0.000 0.755 434 L CB -0.303 41.820 42.059 0.107 0.000 0.904 434 L HN 0.242 nan 8.230 nan 0.000 0.435 435 L N -1.015 120.257 121.223 0.082 0.000 2.375 435 L HA 0.030 4.369 4.340 -0.002 0.000 0.215 435 L C 2.530 179.438 176.870 0.064 0.000 1.108 435 L CA 0.887 55.806 54.840 0.132 0.000 0.830 435 L CB -0.655 41.487 42.059 0.138 0.000 0.959 435 L HN 0.192 nan 8.230 nan 0.000 0.457 436 A N -0.858 121.966 122.820 0.006 0.000 2.119 436 A HA -0.182 4.137 4.320 -0.002 0.000 0.216 436 A C 2.167 179.705 177.584 -0.076 0.000 1.152 436 A CA 0.849 52.872 52.037 -0.022 0.000 0.708 436 A CB -0.184 18.801 19.000 -0.024 0.000 0.805 436 A HN 0.443 nan 8.150 nan 0.000 0.460 437 Q N -1.362 118.334 119.800 -0.174 0.000 2.123 437 Q HA -0.046 4.293 4.340 -0.002 0.000 0.196 437 Q C 0.749 176.578 176.000 -0.285 0.000 0.958 437 Q CA 1.134 56.748 55.803 -0.316 0.000 0.841 437 Q CB -0.053 28.342 28.738 -0.571 0.000 0.915 437 Q HN 0.607 nan 8.270 nan 0.000 0.455 438 F N 0.204 120.165 119.950 0.018 0.000 2.797 438 F HA 0.078 4.604 4.527 -0.002 0.000 0.302 438 F C 1.315 177.124 175.800 0.016 0.000 1.130 438 F CA 0.759 58.770 58.000 0.019 0.000 1.387 438 F CB 0.390 39.404 39.000 0.022 0.000 1.107 438 F HN 0.069 nan 8.300 nan 0.000 0.577 439 T N -3.693 110.938 114.554 0.128 0.000 3.215 439 T HA 0.456 4.804 4.350 -0.002 0.000 0.271 439 T C 1.474 176.194 174.700 0.033 0.000 1.012 439 T CA 0.124 62.270 62.100 0.078 0.000 0.899 439 T CB 0.075 68.978 68.868 0.058 0.000 1.089 439 T HN 0.328 nan 8.240 nan 0.000 0.552 440 G N 0.646 109.463 108.800 0.028 0.000 2.179 440 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.257 440 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.257 440 G C 0.459 175.351 174.900 -0.013 0.000 1.010 440 G CA -0.238 44.868 45.100 0.010 0.000 0.736 440 G HN 1.051 nan 8.290 nan 0.000 0.513 441 G N -0.857 107.925 108.800 -0.029 0.000 2.537 441 G HA2 0.605 4.564 3.960 -0.002 0.000 0.273 441 G HA3 0.605 4.564 3.960 -0.002 0.000 0.273 441 G C -0.135 174.745 174.900 -0.034 0.000 1.189 441 G CA -0.373 44.703 45.100 -0.041 0.000 0.881 441 G HN 0.445 nan 8.290 nan 0.000 0.535 442 K N 0.695 121.079 120.400 -0.027 0.000 2.385 442 K HA 0.402 4.720 4.320 -0.002 0.000 0.248 442 K C -2.634 173.962 176.600 -0.006 0.000 0.955 442 K CA -1.770 54.514 56.287 -0.006 0.000 0.816 442 K CB 2.593 35.101 32.500 0.013 0.000 1.250 442 K HN 0.148 nan 8.250 nan 0.000 0.434 443 P HA -0.097 nan 4.420 nan 0.000 0.256 443 P C 0.570 177.888 177.300 0.030 0.000 1.189 443 P CA 0.160 63.268 63.100 0.013 0.000 0.808 443 P CB 0.271 32.003 31.700 0.053 0.000 0.793 444 L N 3.291 124.489 121.223 -0.041 0.000 2.263 444 L HA -0.158 4.181 4.340 -0.002 0.000 0.216 444 L C 1.331 178.283 176.870 0.137 0.000 1.111 444 L CA 1.863 56.692 54.840 -0.019 0.000 0.773 444 L CB -0.611 41.376 42.059 -0.120 0.000 0.906 444 L HN 0.370 nan 8.230 nan 0.000 0.439 445 F N -1.223 118.799 119.950 0.121 0.000 2.416 445 F HA -0.113 4.412 4.527 -0.002 0.000 0.296 445 F C 2.492 178.357 175.800 0.108 0.000 1.099 445 F CA 0.363 58.450 58.000 0.144 0.000 1.427 445 F CB 0.157 39.269 39.000 0.187 0.000 1.079 445 F HN 0.063 nan 8.300 nan 0.000 0.536 446 S N 0.411 116.272 115.700 0.268 0.000 2.357 446 S HA -0.122 4.346 4.470 -0.002 0.000 0.221 446 S C 2.326 177.015 174.600 0.149 0.000 1.031 446 S CA 0.910 59.221 58.200 0.184 0.000 0.982 446 S CB -0.533 62.766 63.200 0.165 0.000 0.853 446 S HN 0.346 nan 8.310 nan 0.000 0.458 447 A N 1.518 124.417 122.820 0.131 0.000 1.927 447 A HA -0.152 4.167 4.320 -0.002 0.000 0.220 447 A C 1.946 179.596 177.584 0.109 0.000 1.185 447 A CA 1.621 53.716 52.037 0.098 0.000 0.639 447 A CB -0.728 18.316 19.000 0.073 0.000 0.820 447 A HN 0.407 nan 8.150 nan 0.000 0.451 448 I N -1.080 119.586 120.570 0.160 0.000 2.353 448 I HA -0.134 4.035 4.170 -0.002 0.000 0.248 448 I C 2.223 178.408 176.117 0.114 0.000 1.119 448 I CA 0.735 62.128 61.300 0.155 0.000 1.417 448 I CB -0.795 37.348 38.000 0.239 0.000 1.078 448 I HN 0.334 nan 8.210 nan 0.000 0.421 449 L N 0.842 122.138 121.223 0.122 0.000 2.046 449 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 449 L C 2.519 179.427 176.870 0.063 0.000 1.077 449 L CA 2.095 56.985 54.840 0.083 0.000 0.747 449 L CB -0.971 41.140 42.059 0.086 0.000 0.896 449 L HN 0.217 nan 8.230 nan 0.000 0.432 450 A N -0.630 122.230 122.820 0.067 0.000 1.883 450 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 450 A C 2.396 180.000 177.584 0.033 0.000 1.186 450 A CA 1.586 53.649 52.037 0.044 0.000 0.624 450 A CB -0.533 18.493 19.000 0.044 0.000 0.822 450 A HN 0.413 nan 8.150 nan 0.000 0.444 451 R N -0.774 119.750 120.500 0.039 0.000 2.073 451 R HA -0.098 4.241 4.340 -0.002 0.000 0.234 451 R C 2.269 178.581 176.300 0.019 0.000 1.134 451 R CA 1.985 58.101 56.100 0.026 0.000 0.952 451 R CB -1.318 29.000 30.300 0.031 0.000 0.850 451 R HN 0.574 nan 8.270 nan 0.000 0.433 452 T N 1.665 116.236 114.554 0.028 0.000 2.777 452 T HA -0.090 4.259 4.350 -0.002 0.000 0.266 452 T C 1.812 176.522 174.700 0.017 0.000 1.040 452 T CA 0.760 62.873 62.100 0.022 0.000 1.141 452 T CB -0.132 68.752 68.868 0.027 0.000 0.868 452 T HN 0.004 nan 8.240 nan 0.000 0.444 453 L N 0.787 122.023 121.223 0.020 0.000 2.179 453 L HA 0.255 4.594 4.340 -0.002 0.000 0.208 453 L C 2.544 179.420 176.870 0.010 0.000 1.096 453 L CA 1.041 55.891 54.840 0.016 0.000 0.779 453 L CB -0.741 41.329 42.059 0.019 0.000 0.922 453 L HN 0.214 nan 8.230 nan 0.000 0.443 454 A N -1.324 121.502 122.820 0.009 0.000 1.930 454 A HA -0.172 4.147 4.320 -0.002 0.000 0.215 454 A C 2.342 179.928 177.584 0.003 0.000 1.176 454 A CA 1.234 53.274 52.037 0.004 0.000 0.632 454 A CB -0.368 18.633 19.000 0.003 0.000 0.819 454 A HN 0.306 nan 8.150 nan 0.000 0.445 455 K N -0.544 119.858 120.400 0.003 0.000 2.365 455 K HA -0.096 4.223 4.320 -0.002 0.000 0.199 455 K C 2.111 178.714 176.600 0.005 0.000 1.045 455 K CA 1.014 57.301 56.287 -0.000 0.000 0.962 455 K CB -0.048 32.448 32.500 -0.007 0.000 0.759 455 K HN 0.662 nan 8.250 nan 0.000 0.469 456 Q N 0.572 120.376 119.800 0.008 0.000 2.137 456 Q HA -0.160 4.179 4.340 -0.002 0.000 0.198 456 Q C 1.624 177.629 176.000 0.008 0.000 0.960 456 Q CA 1.462 57.271 55.803 0.009 0.000 0.847 456 Q CB 0.229 28.974 28.738 0.010 0.000 0.915 456 Q HN 0.455 nan 8.270 nan 0.000 0.448 457 E N -0.548 119.656 120.200 0.006 0.000 2.318 457 E HA 0.141 4.490 4.350 -0.002 0.000 0.193 457 E C 0.441 177.043 176.600 0.005 0.000 0.998 457 E CA 0.405 56.809 56.400 0.005 0.000 0.859 457 E CB 0.128 29.830 29.700 0.004 0.000 0.812 457 E HN 0.238 nan 8.360 nan 0.000 0.492 458 A N 0.000 122.822 122.820 0.004 0.000 2.254 458 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 458 A CA 0.000 52.039 52.037 0.004 0.000 0.836 458 A CB 0.000 19.001 19.000 0.001 0.000 0.831 458 A HN 0.000 nan 8.150 nan 0.000 0.486