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 2xr8_1_A DATA FIRST_RESID 18 DATA SEQUENCE NWTPEAIRGL VDQEKGLLDP RIYADQSLYE LELERVFGRS WLLLGHESHV DATA SEQUENCE PETGDFLATY MGEDPVVMVR QKDKSIKVFL NQCRHRGMRI CRSDAGNAKA DATA SEQUENCE FTCSYHGWAY DIAGKLVNVP FEKEAFXXXX XXXXXFDKAE WGPLQARVAT DATA SEQUENCE YKGLVFANWD VQAPDLETYL GDARPYMDVM LDRTPAGTVA IGGMQKWVIP DATA SEQUENCE CNWKFAAEQF CSDMYHAGTT THLSGILAGI PPEMDLSQAQ IPTKGNQFRA DATA SEQUENCE AWGGHGSGWY VDEPGSLLAV MGPKVTQYWT EGPAAELAEQ RLGHTGMPVR DATA SEQUENCE RMVGQHMTIF PTCSFLPTFN NIRIWHPRGP NEIEVWAFTL VDADAPAEIK DATA SEQUENCE EEYRRHNIRN FSAGGVFEQD DGENWVEIQK GLRGYKAKSQ PLNAQMGLGR DATA SEQUENCE SQTGHPDFPG NVGYVYAEEA ARGMYHHWMR MMSEPSWATL KP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.456 175.510 -0.090 0.000 1.280 18 N CA 0.000 53.073 53.050 0.038 0.000 0.885 18 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 19 W N 2.101 123.393 121.300 -0.013 0.000 2.715 19 W HA 0.321 4.995 4.660 0.024 0.000 0.331 19 W C 0.462 176.959 176.519 -0.036 0.000 1.031 19 W CA -0.383 56.950 57.345 -0.020 0.000 1.237 19 W CB 1.562 31.008 29.460 -0.024 0.000 1.378 19 W HN 0.355 nan 8.180 nan 0.000 0.454 20 T N 0.722 115.362 114.554 0.144 0.000 2.913 20 T HA 0.213 4.579 4.350 0.025 0.000 0.297 20 T C -1.763 172.996 174.700 0.098 0.000 1.029 20 T CA -1.380 60.768 62.100 0.081 0.000 1.104 20 T CB 1.560 70.445 68.868 0.028 0.000 0.964 20 T HN 0.110 nan 8.240 nan 0.000 0.532 21 P HA -0.131 nan 4.420 nan 0.000 0.217 21 P C 1.263 178.572 177.300 0.014 0.000 1.151 21 P CA 1.108 64.208 63.100 -0.001 0.000 0.849 21 P CB 0.082 31.767 31.700 -0.026 0.000 0.787 22 E N -0.549 119.668 120.200 0.029 0.000 2.077 22 E HA -0.134 4.232 4.350 0.025 0.000 0.193 22 E C 2.145 178.786 176.600 0.068 0.000 0.989 22 E CA 1.596 58.016 56.400 0.033 0.000 0.800 22 E CB -1.122 28.593 29.700 0.025 0.000 0.746 22 E HN 0.172 nan 8.360 nan 0.000 0.452 23 A N 0.551 123.445 122.820 0.123 0.000 2.014 23 A HA -0.106 4.229 4.320 0.025 0.000 0.218 23 A C 2.001 179.757 177.584 0.285 0.000 1.163 23 A CA 0.823 52.997 52.037 0.229 0.000 0.652 23 A CB -0.338 18.829 19.000 0.278 0.000 0.808 23 A HN 0.124 nan 8.150 nan 0.000 0.449 24 I N -0.289 120.387 120.570 0.177 0.000 2.233 24 I HA -0.163 4.022 4.170 0.025 0.000 0.243 24 I C 2.466 178.569 176.117 -0.022 0.000 1.093 24 I CA 1.239 62.537 61.300 -0.003 0.000 1.380 24 I CB -1.263 36.658 38.000 -0.131 0.000 1.067 24 I HN 0.353 nan 8.210 nan 0.000 0.413 25 R N 0.619 121.109 120.500 -0.017 0.000 2.127 25 R HA -0.100 4.255 4.340 0.025 0.000 0.238 25 R C 1.928 178.238 176.300 0.016 0.000 1.134 25 R CA 1.257 57.344 56.100 -0.022 0.000 0.975 25 R CB -0.539 29.748 30.300 -0.021 0.000 0.865 25 R HN 0.416 nan 8.270 nan 0.000 0.447 26 G N -0.002 108.824 108.800 0.043 0.000 3.210 26 G HA2 0.053 4.028 3.960 0.025 0.000 0.220 26 G HA3 0.053 4.028 3.960 0.025 0.000 0.220 26 G C 1.031 175.961 174.900 0.050 0.000 1.200 26 G CA -0.147 44.983 45.100 0.049 0.000 0.834 26 G HN 0.140 nan 8.290 nan 0.000 0.524 27 L N -0.615 120.632 121.223 0.040 0.000 2.470 27 L HA 0.263 4.618 4.340 0.025 0.000 0.219 27 L C 0.059 176.912 176.870 -0.028 0.000 1.071 27 L CA 0.262 55.110 54.840 0.013 0.000 0.850 27 L CB 0.705 42.777 42.059 0.022 0.000 1.040 27 L HN -0.065 nan 8.230 nan 0.000 0.475 28 V N -0.055 119.864 119.914 0.009 0.000 2.483 28 V HA 0.317 4.453 4.120 0.025 0.000 0.297 28 V C -1.261 174.850 176.094 0.029 0.000 1.027 28 V CA -0.612 61.689 62.300 0.002 0.000 0.855 28 V CB 2.035 33.902 31.823 0.073 0.000 0.995 28 V HN -0.051 nan 8.190 nan 0.000 0.424 29 D N 3.448 123.852 120.400 0.007 0.000 2.464 29 D HA 0.262 4.917 4.640 0.025 0.000 0.243 29 D C 0.975 177.284 176.300 0.014 0.000 1.104 29 D CA -0.381 53.631 54.000 0.020 0.000 0.883 29 D CB 1.844 42.646 40.800 0.003 0.000 1.050 29 D HN 0.713 nan 8.370 nan 0.000 0.524 30 Q N 1.969 121.791 119.800 0.037 0.000 2.435 30 Q HA -0.018 4.337 4.340 0.025 0.000 0.207 30 Q C 0.648 176.628 176.000 -0.034 0.000 0.956 30 Q CA 0.809 56.609 55.803 -0.004 0.000 0.917 30 Q CB 0.350 29.063 28.738 -0.042 0.000 0.997 30 Q HN 0.289 nan 8.270 nan 0.000 0.497 31 E N 1.928 122.114 120.200 -0.023 0.000 2.033 31 E HA -0.079 4.286 4.350 0.025 0.000 0.189 31 E C 1.615 178.203 176.600 -0.019 0.000 0.979 31 E CA 1.062 57.447 56.400 -0.026 0.000 0.802 31 E CB 0.038 29.729 29.700 -0.016 0.000 0.763 31 E HN 0.456 nan 8.360 nan 0.000 0.449 32 K N -0.360 120.032 120.400 -0.014 0.000 2.365 32 K HA 0.077 4.412 4.320 0.025 0.000 0.197 32 K C 0.707 177.295 176.600 -0.019 0.000 1.042 32 K CA 0.538 56.816 56.287 -0.015 0.000 0.987 32 K CB 0.431 32.924 32.500 -0.012 0.000 0.779 32 K HN 0.226 nan 8.250 nan 0.000 0.484 33 G N 1.980 110.768 108.800 -0.021 0.000 2.341 33 G HA2 -0.230 3.745 3.960 0.025 0.000 0.278 33 G HA3 -0.230 3.745 3.960 0.025 0.000 0.278 33 G C -0.470 174.408 174.900 -0.036 0.000 1.111 33 G CA -0.210 44.874 45.100 -0.026 0.000 0.982 33 G HN 0.114 nan 8.290 nan 0.000 0.502 34 L N -0.546 120.650 121.223 -0.045 0.000 2.386 34 L HA 0.763 5.118 4.340 0.025 0.000 0.271 34 L C 0.276 177.085 176.870 -0.102 0.000 0.993 34 L CA -1.096 53.708 54.840 -0.060 0.000 0.819 34 L CB 2.092 44.127 42.059 -0.040 0.000 1.294 34 L HN 0.107 nan 8.230 nan 0.000 0.414 35 L N 2.065 123.206 121.223 -0.137 0.000 2.362 35 L HA 0.428 4.784 4.340 0.025 0.000 0.275 35 L C -0.575 176.199 176.870 -0.159 0.000 0.998 35 L CA -0.602 54.102 54.840 -0.227 0.000 0.820 35 L CB 2.151 43.989 42.059 -0.368 0.000 1.270 35 L HN 0.499 nan 8.230 nan 0.000 0.415 36 D N 5.307 125.606 120.400 -0.169 0.000 2.325 36 D HA 0.128 4.783 4.640 0.025 0.000 0.251 36 D C -1.566 174.647 176.300 -0.144 0.000 1.196 36 D CA -1.652 52.282 54.000 -0.110 0.000 0.866 36 D CB 1.741 42.502 40.800 -0.063 0.000 1.101 36 D HN 0.261 nan 8.370 nan 0.000 0.476 37 P HA -0.076 nan 4.420 nan 0.000 0.231 37 P C 1.039 178.376 177.300 0.061 0.000 1.158 37 P CA 0.439 63.592 63.100 0.089 0.000 0.763 37 P CB 0.332 32.093 31.700 0.102 0.000 0.805 38 R N 0.255 120.745 120.500 -0.016 0.000 2.237 38 R HA -0.028 4.327 4.340 0.025 0.000 0.219 38 R C 2.419 178.662 176.300 -0.094 0.000 1.080 38 R CA 0.889 56.996 56.100 0.012 0.000 0.995 38 R CB -0.822 29.532 30.300 0.090 0.000 0.875 38 R HN 0.350 nan 8.270 nan 0.000 0.462 39 I N -2.628 117.745 120.570 -0.328 0.000 2.567 39 I HA -0.226 3.959 4.170 0.025 0.000 0.257 39 I C 0.939 176.702 176.117 -0.590 0.000 1.184 39 I CA 1.472 62.441 61.300 -0.552 0.000 1.451 39 I CB -0.290 37.107 38.000 -1.005 0.000 1.089 39 I HN 0.026 nan 8.210 nan 0.000 0.441 40 Y N 0.934 121.050 120.300 -0.307 0.000 2.482 40 Y HA 0.451 5.016 4.550 0.024 0.000 0.270 40 Y C 2.288 178.134 175.900 -0.090 0.000 1.152 40 Y CA 0.292 58.202 58.100 -0.318 0.000 1.292 40 Y CB 0.208 38.422 38.460 -0.409 0.000 1.070 40 Y HN 0.257 nan 8.280 nan 0.000 0.528 41 A N -1.588 121.289 122.820 0.095 0.000 2.263 41 A HA 0.060 4.395 4.320 0.025 0.000 0.200 41 A C 0.204 177.856 177.584 0.113 0.000 1.428 41 A CA -0.239 51.867 52.037 0.115 0.000 1.050 41 A CB 0.250 19.326 19.000 0.128 0.000 1.226 41 A HN 0.123 nan 8.150 nan 0.000 0.501 42 D N 0.387 120.861 120.400 0.122 0.000 2.383 42 D HA 0.130 4.785 4.640 0.025 0.000 0.252 42 D C 0.856 177.274 176.300 0.196 0.000 1.166 42 D CA 0.149 54.255 54.000 0.177 0.000 0.879 42 D CB 1.468 42.403 40.800 0.224 0.000 1.164 42 D HN 0.251 nan 8.370 nan 0.000 0.462 43 Q N 2.213 122.129 119.800 0.192 0.000 2.079 43 Q HA -0.120 4.235 4.340 0.025 0.000 0.200 43 Q C 1.775 177.931 176.000 0.260 0.000 0.974 43 Q CA 1.518 57.440 55.803 0.199 0.000 0.840 43 Q CB -0.166 28.659 28.738 0.145 0.000 0.898 43 Q HN 0.390 nan 8.270 nan 0.000 0.430 44 S N -0.109 115.756 115.700 0.274 0.000 2.382 44 S HA -0.071 4.414 4.470 0.025 0.000 0.228 44 S C 1.714 176.465 174.600 0.251 0.000 1.027 44 S CA 1.060 59.443 58.200 0.305 0.000 0.991 44 S CB -0.271 63.184 63.200 0.425 0.000 0.823 44 S HN 0.383 nan 8.310 nan 0.000 0.469 45 L N -0.380 120.949 121.223 0.177 0.000 2.093 45 L HA -0.110 4.245 4.340 0.025 0.000 0.208 45 L C 2.273 179.238 176.870 0.158 0.000 1.085 45 L CA 1.344 56.175 54.840 -0.016 0.000 0.755 45 L CB -0.486 41.496 42.059 -0.128 0.000 0.904 45 L HN 0.372 nan 8.230 nan 0.000 0.435 46 Y N 1.261 121.647 120.300 0.144 0.000 2.145 46 Y HA -0.270 4.299 4.550 0.031 0.000 0.286 46 Y C 2.453 178.450 175.900 0.162 0.000 1.145 46 Y CA 1.749 59.970 58.100 0.202 0.000 1.148 46 Y CB -0.116 38.451 38.460 0.178 0.000 0.981 46 Y HN 0.175 nan 8.280 nan 0.000 0.507 47 E N -0.300 119.991 120.200 0.151 0.000 2.160 47 E HA -0.209 4.157 4.350 0.025 0.000 0.195 47 E C 2.074 178.658 176.600 -0.027 0.000 0.991 47 E CA 1.010 57.434 56.400 0.040 0.000 0.810 47 E CB -0.162 29.611 29.700 0.123 0.000 0.742 47 E HN 0.396 nan 8.360 nan 0.000 0.466 48 L N 1.004 122.225 121.223 -0.004 0.000 2.109 48 L HA -0.121 4.234 4.340 0.025 0.000 0.207 48 L C 2.100 178.925 176.870 -0.076 0.000 1.086 48 L CA 1.513 56.323 54.840 -0.050 0.000 0.760 48 L CB -0.725 41.285 42.059 -0.081 0.000 0.910 48 L HN 0.183 nan 8.230 nan 0.000 0.437 49 E N -0.124 120.059 120.200 -0.030 0.000 2.085 49 E HA -0.228 4.137 4.350 0.025 0.000 0.194 49 E C 2.333 178.997 176.600 0.105 0.000 0.994 49 E CA 0.909 57.347 56.400 0.064 0.000 0.801 49 E CB -0.061 29.838 29.700 0.331 0.000 0.743 49 E HN 0.429 nan 8.360 nan 0.000 0.453 50 L N 0.814 122.016 121.223 -0.035 0.000 2.079 50 L HA -0.217 4.138 4.340 0.025 0.000 0.210 50 L C 2.694 179.576 176.870 0.020 0.000 1.081 50 L CA 1.293 56.118 54.840 -0.025 0.000 0.752 50 L CB -0.402 41.531 42.059 -0.210 0.000 0.896 50 L HN 0.221 nan 8.230 nan 0.000 0.433 51 E N 0.241 120.425 120.200 -0.028 0.000 2.033 51 E HA -0.140 4.225 4.350 0.025 0.000 0.189 51 E C 2.281 178.858 176.600 -0.037 0.000 0.979 51 E CA 0.682 57.062 56.400 -0.034 0.000 0.802 51 E CB 0.217 29.887 29.700 -0.050 0.000 0.763 51 E HN 0.351 nan 8.360 nan 0.000 0.449 52 R N -0.251 120.199 120.500 -0.082 0.000 2.254 52 R HA 0.089 4.444 4.340 0.025 0.000 0.195 52 R C 1.968 178.177 176.300 -0.152 0.000 0.957 52 R CA 0.233 56.245 56.100 -0.146 0.000 1.024 52 R CB 0.755 30.922 30.300 -0.221 0.000 0.952 52 R HN 0.117 nan 8.270 nan 0.000 0.484 53 V N -0.770 119.065 119.914 -0.131 0.000 2.735 53 V HA 0.002 4.137 4.120 0.025 0.000 0.234 53 V C 1.451 177.409 176.094 -0.227 0.000 1.121 53 V CA 0.919 63.103 62.300 -0.193 0.000 1.160 53 V CB -0.301 31.338 31.823 -0.306 0.000 0.908 53 V HN 0.049 nan 8.190 nan 0.000 0.495 54 F N 1.753 121.652 119.950 -0.085 0.000 2.325 54 F HA 0.100 4.644 4.527 0.029 0.000 0.299 54 F C 2.299 178.131 175.800 0.054 0.000 1.090 54 F CA 1.305 59.259 58.000 -0.077 0.000 1.392 54 F CB -0.716 38.190 39.000 -0.157 0.000 1.053 54 F HN 0.260 nan 8.300 nan 0.000 0.521 55 G N 0.296 109.226 108.800 0.217 0.000 2.848 55 G HA2 -0.059 3.916 3.960 0.025 0.000 0.208 55 G HA3 -0.059 3.916 3.960 0.025 0.000 0.208 55 G C 1.217 176.262 174.900 0.242 0.000 1.152 55 G CA 0.302 45.541 45.100 0.233 0.000 0.789 55 G HN 0.488 nan 8.290 nan 0.000 0.531 56 R N -1.503 119.111 120.500 0.191 0.000 2.478 56 R HA 0.261 4.616 4.340 0.025 0.000 0.377 56 R C -0.305 176.132 176.300 0.228 0.000 0.853 56 R CA -0.290 55.951 56.100 0.235 0.000 1.113 56 R CB -0.072 30.466 30.300 0.397 0.000 1.725 56 R HN 0.058 nan 8.270 nan 0.000 0.524 57 S N 0.751 116.524 115.700 0.121 0.000 2.654 57 S HA 0.374 4.859 4.470 0.025 0.000 0.283 57 S C -0.987 173.505 174.600 -0.181 0.000 1.180 57 S CA -0.608 57.656 58.200 0.108 0.000 1.021 57 S CB 0.709 64.042 63.200 0.222 0.000 1.018 57 S HN 0.219 nan 8.310 nan 0.000 0.532 58 W N 2.225 123.342 121.300 -0.306 0.000 2.345 58 W HA 0.477 5.152 4.660 0.025 0.000 0.308 58 W C -0.636 175.989 176.519 0.176 0.000 1.273 58 W CA -0.323 56.903 57.345 -0.198 0.000 1.243 58 W CB 0.032 29.174 29.460 -0.530 0.000 1.260 58 W HN 0.275 nan 8.180 nan 0.000 0.509 59 L N 5.118 126.576 121.223 0.392 0.000 2.341 59 L HA 0.431 4.786 4.340 0.025 0.000 0.278 59 L C -0.258 176.704 176.870 0.153 0.000 1.005 59 L CA -1.379 53.630 54.840 0.282 0.000 0.818 59 L CB 1.132 43.264 42.059 0.120 0.000 1.259 59 L HN 0.213 nan 8.230 nan 0.000 0.418 60 L N 3.538 124.727 121.223 -0.057 0.000 2.410 60 L HA 0.200 4.555 4.340 0.025 0.000 0.273 60 L C 0.313 177.070 176.870 -0.188 0.000 1.152 60 L CA 0.629 55.200 54.840 -0.449 0.000 0.855 60 L CB 0.511 42.304 42.059 -0.443 0.000 1.129 60 L HN 0.613 nan 8.230 nan 0.000 0.463 61 L N 4.633 125.746 121.223 -0.183 0.000 2.642 61 L HA 0.537 4.892 4.340 0.025 0.000 0.233 61 L C 0.991 177.821 176.870 -0.065 0.000 1.077 61 L CA 0.391 55.177 54.840 -0.089 0.000 0.879 61 L CB -0.035 41.969 42.059 -0.092 0.000 1.151 61 L HN 0.894 nan 8.230 nan 0.000 0.495 62 G N -1.386 107.381 108.800 -0.054 0.000 2.403 62 G HA2 0.034 4.009 3.960 0.025 0.000 0.223 62 G HA3 0.034 4.009 3.960 0.025 0.000 0.223 62 G C -1.815 173.163 174.900 0.131 0.000 1.287 62 G CA -0.632 44.465 45.100 -0.005 0.000 0.982 62 G HN 0.006 nan 8.290 nan 0.000 0.471 63 H N 0.561 119.686 119.070 0.091 0.000 2.690 63 H HA 0.464 5.035 4.556 0.025 0.000 0.368 63 H C 0.935 176.221 175.328 -0.070 0.000 1.150 63 H CA -0.189 55.829 56.048 -0.050 0.000 1.174 63 H CB 2.327 31.975 29.762 -0.190 0.000 1.684 63 H HN 0.637 nan 8.280 nan 0.000 0.538 64 E N 1.309 121.323 120.200 -0.309 0.000 2.219 64 E HA -0.159 4.206 4.350 0.025 0.000 0.198 64 E C 1.372 177.999 176.600 0.044 0.000 0.998 64 E CA 1.689 58.021 56.400 -0.114 0.000 0.818 64 E CB 0.294 29.882 29.700 -0.186 0.000 0.741 64 E HN 0.557 nan 8.360 nan 0.000 0.477 65 S N -1.250 114.576 115.700 0.211 0.000 2.593 65 S HA -0.009 4.477 4.470 0.025 0.000 0.217 65 S C 1.239 175.820 174.600 -0.031 0.000 0.966 65 S CA 0.123 58.368 58.200 0.075 0.000 0.914 65 S CB -0.226 62.999 63.200 0.041 0.000 0.776 65 S HN 0.357 nan 8.310 nan 0.000 0.523 66 H N 1.212 120.303 119.070 0.034 0.000 2.462 66 H HA 0.145 4.717 4.556 0.027 0.000 0.292 66 H C 0.733 176.037 175.328 -0.041 0.000 1.049 66 H CA 1.086 57.106 56.048 -0.047 0.000 1.334 66 H CB 0.331 30.028 29.762 -0.107 0.000 1.404 66 H HN 0.470 nan 8.280 nan 0.000 0.544 67 V N -1.339 118.633 119.914 0.097 0.000 2.405 67 V HA 0.231 4.366 4.120 0.025 0.000 0.253 67 V C -2.337 173.784 176.094 0.045 0.000 0.963 67 V CA -1.357 60.978 62.300 0.060 0.000 1.003 67 V CB 1.367 33.236 31.823 0.076 0.000 1.251 67 V HN 0.060 nan 8.190 nan 0.000 0.520 68 P HA 0.143 nan 4.420 nan 0.000 0.221 68 P C 0.499 177.813 177.300 0.024 0.000 1.155 68 P CA 0.898 64.012 63.100 0.023 0.000 0.812 68 P CB 0.857 32.566 31.700 0.014 0.000 0.801 69 E N -0.580 119.635 120.200 0.024 0.000 2.227 69 E HA 0.314 4.679 4.350 0.025 0.000 0.268 69 E C -0.325 176.302 176.600 0.044 0.000 0.990 69 E CA -0.491 55.926 56.400 0.027 0.000 0.856 69 E CB 0.336 30.046 29.700 0.018 0.000 1.159 69 E HN -0.206 nan 8.360 nan 0.000 0.401 70 T N 1.646 116.227 114.554 0.045 0.000 2.829 70 T HA 0.358 4.723 4.350 0.025 0.000 0.293 70 T C 1.019 175.762 174.700 0.072 0.000 0.970 70 T CA 1.092 63.227 62.100 0.059 0.000 1.168 70 T CB 0.020 68.916 68.868 0.046 0.000 0.911 70 T HN 0.732 nan 8.240 nan 0.000 0.535 71 G N 3.580 112.446 108.800 0.111 0.000 2.213 71 G HA2 -0.202 3.773 3.960 0.025 0.000 0.236 71 G HA3 -0.202 3.773 3.960 0.025 0.000 0.236 71 G C -0.102 174.929 174.900 0.218 0.000 0.991 71 G CA -0.392 44.793 45.100 0.141 0.000 0.629 71 G HN 0.663 nan 8.290 nan 0.000 0.517 72 D N 0.909 121.396 120.400 0.145 0.000 2.424 72 D HA 0.545 5.200 4.640 0.025 0.000 0.244 72 D C 0.532 176.954 176.300 0.204 0.000 1.134 72 D CA 0.644 54.695 54.000 0.084 0.000 0.881 72 D CB 0.361 41.172 40.800 0.018 0.000 1.191 72 D HN 0.517 nan 8.370 nan 0.000 0.445 73 F N 0.378 120.389 119.950 0.101 0.000 2.629 73 F HA 0.739 5.281 4.527 0.024 0.000 0.316 73 F C -1.647 174.185 175.800 0.054 0.000 1.081 73 F CA -1.444 56.623 58.000 0.112 0.000 0.954 73 F CB 1.156 40.307 39.000 0.252 0.000 1.337 73 F HN 0.135 nan 8.300 nan 0.000 0.474 74 L N 2.028 123.399 121.223 0.247 0.000 2.464 74 L HA 0.852 5.207 4.340 0.025 0.000 0.266 74 L C -1.235 175.724 176.870 0.149 0.000 0.965 74 L CA -0.673 54.240 54.840 0.122 0.000 0.833 74 L CB 2.006 44.058 42.059 -0.012 0.000 1.296 74 L HN 1.063 nan 8.230 nan 0.000 0.405 75 A N 3.307 126.233 122.820 0.175 0.000 2.252 75 A HA 0.717 5.052 4.320 0.025 0.000 0.309 75 A C -0.116 177.566 177.584 0.164 0.000 1.285 75 A CA 0.118 52.209 52.037 0.091 0.000 0.900 75 A CB 0.759 19.826 19.000 0.112 0.000 1.157 75 A HN 0.775 nan 8.150 nan 0.000 0.536 76 T N 1.096 115.640 114.554 -0.018 0.000 2.591 76 T HA 0.724 5.089 4.350 0.025 0.000 0.274 76 T C -1.555 172.873 174.700 -0.453 0.000 0.945 76 T CA -0.303 61.758 62.100 -0.065 0.000 1.087 76 T CB 0.607 69.476 68.868 0.003 0.000 1.416 76 T HN 0.460 nan 8.240 nan 0.000 0.514 77 Y N 0.122 120.079 120.300 -0.572 0.000 2.524 77 Y HA 0.664 5.230 4.550 0.028 0.000 0.347 77 Y C -0.187 175.541 175.900 -0.288 0.000 1.005 77 Y CA -0.897 56.871 58.100 -0.554 0.000 1.025 77 Y CB 2.249 40.071 38.460 -1.064 0.000 1.275 77 Y HN 0.414 nan 8.280 nan 0.000 0.460 78 M N 3.012 122.612 119.600 0.000 0.000 2.006 78 M HA 0.435 4.930 4.480 0.025 0.000 0.314 78 M C 0.544 176.894 176.300 0.083 0.000 0.926 78 M CA -0.086 55.259 55.300 0.075 0.000 0.906 78 M CB 1.081 33.742 32.600 0.102 0.000 1.422 78 M HN 1.000 nan 8.290 nan 0.000 0.397 79 G N 2.387 111.145 108.800 -0.071 0.000 2.557 79 G HA2 -0.252 3.723 3.960 0.025 0.000 0.292 79 G HA3 -0.252 3.723 3.960 0.025 0.000 0.292 79 G C 0.345 175.100 174.900 -0.242 0.000 1.162 79 G CA 0.245 45.099 45.100 -0.408 0.000 0.964 79 G HN 0.694 nan 8.290 nan 0.000 0.541 80 E N 1.452 121.571 120.200 -0.135 0.000 2.501 80 E HA 0.168 4.533 4.350 0.025 0.000 0.201 80 E C -0.595 176.090 176.600 0.140 0.000 1.016 80 E CA -0.179 56.220 56.400 -0.002 0.000 0.920 80 E CB 0.478 30.174 29.700 -0.006 0.000 1.023 80 E HN 0.420 nan 8.360 nan 0.000 0.474 81 D N 3.249 123.714 120.400 0.109 0.000 2.313 81 D HA 0.146 4.801 4.640 0.025 0.000 0.239 81 D C -2.301 173.948 176.300 -0.086 0.000 1.142 81 D CA -1.645 52.388 54.000 0.055 0.000 0.847 81 D CB 1.580 42.434 40.800 0.090 0.000 1.082 81 D HN -0.013 nan 8.370 nan 0.000 0.480 82 P HA 0.051 nan 4.420 nan 0.000 0.276 82 P C -0.299 176.775 177.300 -0.376 0.000 1.230 82 P CA -0.330 62.320 63.100 -0.750 0.000 0.776 82 P CB 1.240 32.571 31.700 -0.614 0.000 0.888 83 V N 0.995 120.665 119.914 -0.407 0.000 3.141 83 V HA 0.694 4.830 4.120 0.025 0.000 0.312 83 V C -0.657 175.201 176.094 -0.392 0.000 1.157 83 V CA -1.138 60.982 62.300 -0.300 0.000 1.041 83 V CB 2.168 33.860 31.823 -0.219 0.000 1.071 83 V HN 0.211 nan 8.190 nan 0.000 0.441 84 V N 2.257 121.826 119.914 -0.575 0.000 2.380 84 V HA 0.418 4.553 4.120 0.025 0.000 0.286 84 V C -0.015 175.751 176.094 -0.547 0.000 1.015 84 V CA -0.331 61.572 62.300 -0.661 0.000 0.834 84 V CB 1.409 32.527 31.823 -1.175 0.000 1.009 84 V HN 0.913 nan 8.190 nan 0.000 0.428 85 M N 4.689 124.147 119.600 -0.236 0.000 2.188 85 M HA 0.478 4.973 4.480 0.025 0.000 0.354 85 M C -0.787 175.523 176.300 0.017 0.000 1.342 85 M CA 0.092 55.329 55.300 -0.105 0.000 1.117 85 M CB 1.345 33.922 32.600 -0.039 0.000 1.670 85 M HN 0.528 nan 8.290 nan 0.000 0.466 86 V N 5.719 125.668 119.914 0.059 0.000 2.655 86 V HA 0.447 4.582 4.120 0.025 0.000 0.301 86 V C -0.943 175.255 176.094 0.173 0.000 1.082 86 V CA -0.820 61.600 62.300 0.200 0.000 0.899 86 V CB 2.093 34.124 31.823 0.346 0.000 1.014 86 V HN 0.932 nan 8.190 nan 0.000 0.429 87 R N 5.310 125.903 120.500 0.155 0.000 2.442 87 R HA 0.456 4.812 4.340 0.025 0.000 0.291 87 R C 0.102 176.477 176.300 0.125 0.000 1.069 87 R CA 0.210 56.378 56.100 0.115 0.000 1.022 87 R CB 0.690 31.042 30.300 0.086 0.000 0.976 87 R HN 0.790 nan 8.270 nan 0.000 0.443 88 Q N 3.039 122.900 119.800 0.103 0.000 2.166 88 Q HA 0.192 4.547 4.340 0.025 0.000 0.226 88 Q C 0.531 176.572 176.000 0.068 0.000 0.989 88 Q CA -0.540 55.321 55.803 0.097 0.000 0.966 88 Q CB 0.552 29.345 28.738 0.091 0.000 1.173 88 Q HN 0.586 nan 8.270 nan 0.000 0.509 89 K N 0.632 121.067 120.400 0.059 0.000 2.097 89 K HA -0.154 4.181 4.320 0.025 0.000 0.206 89 K C 0.853 177.473 176.600 0.033 0.000 1.049 89 K CA 1.625 57.937 56.287 0.042 0.000 0.933 89 K CB 0.057 32.579 32.500 0.036 0.000 0.717 89 K HN 0.565 nan 8.250 nan 0.000 0.442 90 D N 0.311 120.732 120.400 0.035 0.000 2.319 90 D HA -0.035 4.621 4.640 0.025 0.000 0.230 90 D C -0.083 176.232 176.300 0.025 0.000 1.094 90 D CA 0.154 54.169 54.000 0.026 0.000 0.856 90 D CB 0.042 40.857 40.800 0.025 0.000 0.915 90 D HN 0.041 nan 8.370 nan 0.000 0.517 91 K N -0.915 119.503 120.400 0.031 0.000 3.467 91 K HA -0.155 4.180 4.320 0.025 0.000 0.309 91 K C -0.116 176.500 176.600 0.028 0.000 1.350 91 K CA 0.892 57.195 56.287 0.027 0.000 0.934 91 K CB -2.128 30.381 32.500 0.016 0.000 1.312 91 K HN 0.497 nan 8.250 nan 0.000 0.461 92 S N 0.338 116.060 115.700 0.036 0.000 2.672 92 S HA 0.686 5.171 4.470 0.025 0.000 0.276 92 S C 0.251 174.883 174.600 0.054 0.000 1.207 92 S CA -0.953 57.270 58.200 0.039 0.000 1.002 92 S CB 1.627 64.852 63.200 0.041 0.000 0.998 92 S HN 0.242 nan 8.310 nan 0.000 0.542 93 I N 1.619 122.219 120.570 0.051 0.000 2.362 93 I HA 0.394 4.579 4.170 0.025 0.000 0.289 93 I C -0.005 176.153 176.117 0.068 0.000 0.994 93 I CA -0.669 60.666 61.300 0.059 0.000 1.158 93 I CB 1.416 39.438 38.000 0.037 0.000 1.315 93 I HN 0.457 nan 8.210 nan 0.000 0.451 94 K N 5.639 126.097 120.400 0.097 0.000 2.164 94 K HA 0.658 4.993 4.320 0.025 0.000 0.258 94 K C -0.969 175.670 176.600 0.065 0.000 0.951 94 K CA -0.749 55.611 56.287 0.121 0.000 0.844 94 K CB 2.881 35.507 32.500 0.209 0.000 1.099 94 K HN 0.259 nan 8.250 nan 0.000 0.435 95 V N 4.535 124.463 119.914 0.025 0.000 2.444 95 V HA 0.504 4.639 4.120 0.025 0.000 0.294 95 V C -0.780 175.303 176.094 -0.019 0.000 1.022 95 V CA -0.868 61.355 62.300 -0.128 0.000 0.850 95 V CB 0.636 32.344 31.823 -0.191 0.000 0.992 95 V HN 0.688 nan 8.190 nan 0.000 0.426 96 F N 3.265 123.176 119.950 -0.065 0.000 2.613 96 F HA 0.810 5.353 4.527 0.026 0.000 0.314 96 F C -0.905 174.914 175.800 0.032 0.000 1.075 96 F CA -1.763 56.242 58.000 0.007 0.000 0.945 96 F CB 1.277 40.257 39.000 -0.032 0.000 1.310 96 F HN 0.325 nan 8.300 nan 0.000 0.467 97 L N 2.844 124.300 121.223 0.389 0.000 2.559 97 L HA 0.168 4.523 4.340 0.025 0.000 0.274 97 L C 0.589 177.514 176.870 0.092 0.000 1.205 97 L CA 0.429 55.404 54.840 0.225 0.000 0.907 97 L CB -0.213 41.922 42.059 0.126 0.000 1.153 97 L HN 0.781 nan 8.230 nan 0.000 0.490 98 N N 4.698 123.360 118.700 -0.063 0.000 3.111 98 N HA 0.053 4.808 4.740 0.025 0.000 0.302 98 N C -0.912 174.553 175.510 -0.075 0.000 1.317 98 N CA 0.242 53.216 53.050 -0.127 0.000 1.151 98 N CB -0.266 38.084 38.487 -0.229 0.000 1.456 98 N HN 0.699 nan 8.380 nan 0.000 0.547 99 Q N 0.561 120.343 119.800 -0.031 0.000 2.268 99 Q HA 0.223 4.578 4.340 0.025 0.000 0.266 99 Q C -1.358 174.649 176.000 0.012 0.000 1.006 99 Q CA -0.698 55.099 55.803 -0.009 0.000 0.824 99 Q CB 1.504 30.237 28.738 -0.008 0.000 1.306 99 Q HN 0.329 nan 8.270 nan 0.000 0.424 100 C N 4.123 123.453 119.300 0.049 0.000 2.585 100 C HA 0.333 4.808 4.460 0.025 0.000 0.406 100 C C 1.539 176.614 174.990 0.143 0.000 1.312 100 C CA -0.312 58.788 59.018 0.136 0.000 1.924 100 C CB -0.053 27.798 27.740 0.184 0.000 2.578 100 C HN 0.920 nan 8.230 nan 0.000 0.580 101 R N 2.340 123.001 120.500 0.269 0.000 2.328 101 R HA -0.063 4.292 4.340 0.025 0.000 0.207 101 R C 1.887 178.296 176.300 0.181 0.000 1.056 101 R CA 0.832 57.126 56.100 0.322 0.000 1.016 101 R CB -0.727 29.944 30.300 0.619 0.000 0.872 101 R HN 0.875 nan 8.270 nan 0.000 0.471 102 H N -0.003 118.903 119.070 -0.273 0.000 2.268 102 H HA -0.008 4.564 4.556 0.026 0.000 0.304 102 H C 0.733 175.870 175.328 -0.318 0.000 1.064 102 H CA 1.280 56.944 56.048 -0.639 0.000 1.316 102 H CB 0.524 29.360 29.762 -1.544 0.000 1.386 102 H HN -0.089 nan 8.280 nan 0.000 0.496 103 R N -1.323 118.979 120.500 -0.331 0.000 2.504 103 R HA 0.165 4.520 4.340 0.025 0.000 0.396 103 R C 0.351 176.649 176.300 -0.003 0.000 0.896 103 R CA 0.643 56.604 56.100 -0.232 0.000 1.152 103 R CB 0.731 30.836 30.300 -0.326 0.000 1.681 103 R HN 0.619 nan 8.270 nan 0.000 0.537 104 G N 0.699 109.511 108.800 0.020 0.000 2.175 104 G HA2 -0.308 3.667 3.960 0.025 0.000 0.244 104 G HA3 -0.308 3.667 3.960 0.025 0.000 0.244 104 G C 0.077 175.013 174.900 0.060 0.000 0.982 104 G CA 0.296 45.422 45.100 0.042 0.000 0.641 104 G HN 0.219 nan 8.290 nan 0.000 0.527 105 M N 1.356 121.020 119.600 0.106 0.000 2.245 105 M HA 0.472 4.968 4.480 0.025 0.000 0.344 105 M C 0.909 177.244 176.300 0.058 0.000 1.170 105 M CA -0.697 54.658 55.300 0.092 0.000 1.135 105 M CB 0.343 33.038 32.600 0.159 0.000 1.574 105 M HN 0.305 nan 8.290 nan 0.000 0.452 106 R N 4.018 124.535 120.500 0.027 0.000 2.484 106 R HA 0.069 4.424 4.340 0.025 0.000 0.293 106 R C 0.535 176.848 176.300 0.022 0.000 1.023 106 R CA 0.183 56.285 56.100 0.002 0.000 1.037 106 R CB 0.032 30.329 30.300 -0.005 0.000 0.951 106 R HN 0.942 nan 8.270 nan 0.000 0.418 107 I N 2.865 123.425 120.570 -0.016 0.000 2.277 107 I HA -0.133 4.052 4.170 0.025 0.000 0.243 107 I C 0.968 177.098 176.117 0.021 0.000 1.094 107 I CA 0.587 61.891 61.300 0.006 0.000 1.393 107 I CB 0.158 38.076 38.000 -0.136 0.000 1.078 107 I HN 0.546 nan 8.210 nan 0.000 0.417 108 C N 2.039 121.280 119.300 -0.098 0.000 2.239 108 C HA 0.355 4.830 4.460 0.025 0.000 0.325 108 C C 1.510 176.496 174.990 -0.007 0.000 1.231 108 C CA -0.545 58.422 59.018 -0.086 0.000 1.652 108 C CB -0.292 27.232 27.740 -0.359 0.000 2.284 108 C HN 0.366 nan 8.230 nan 0.000 0.499 109 R N 2.690 123.229 120.500 0.065 0.000 2.362 109 R HA 0.148 4.503 4.340 0.025 0.000 0.227 109 R C 0.720 177.091 176.300 0.118 0.000 0.905 109 R CA 0.123 56.270 56.100 0.079 0.000 1.067 109 R CB 0.363 30.707 30.300 0.075 0.000 1.078 109 R HN 0.800 nan 8.270 nan 0.000 0.516 110 S N -0.730 115.082 115.700 0.188 0.000 2.621 110 S HA 0.248 4.733 4.470 0.025 0.000 0.302 110 S C 0.147 174.916 174.600 0.281 0.000 1.093 110 S CA -0.956 57.383 58.200 0.232 0.000 1.017 110 S CB 2.070 65.443 63.200 0.288 0.000 1.077 110 S HN -0.145 nan 8.310 nan 0.000 0.517 111 D N 1.232 121.736 120.400 0.173 0.000 2.144 111 D HA 0.231 4.886 4.640 0.025 0.000 0.199 111 D C 0.830 177.201 176.300 0.118 0.000 0.984 111 D CA 1.876 55.949 54.000 0.121 0.000 0.834 111 D CB -0.168 40.643 40.800 0.018 0.000 0.955 111 D HN 0.838 nan 8.370 nan 0.000 0.465 112 A N -1.970 120.870 122.820 0.032 0.000 2.564 112 A HA 0.687 5.022 4.320 0.025 0.000 0.291 112 A C -0.022 177.124 177.584 -0.730 0.000 1.102 112 A CA -0.012 51.833 52.037 -0.321 0.000 0.660 112 A CB 1.194 20.057 19.000 -0.229 0.000 1.283 112 A HN 0.374 nan 8.150 nan 0.000 0.430 113 G N -0.210 107.891 108.800 -1.165 0.000 2.291 113 G HA2 0.309 4.284 3.960 0.025 0.000 0.249 113 G HA3 0.309 4.284 3.960 0.025 0.000 0.249 113 G C -1.511 172.914 174.900 -0.791 0.000 1.340 113 G CA -0.061 44.548 45.100 -0.818 0.000 1.017 113 G HN 1.216 nan 8.290 nan 0.000 0.470 114 N N 0.437 119.010 118.700 -0.212 0.000 2.284 114 N HA 0.667 5.422 4.740 0.025 0.000 0.300 114 N C -0.606 175.070 175.510 0.277 0.000 1.047 114 N CA 0.236 53.325 53.050 0.065 0.000 0.821 114 N CB 1.980 40.477 38.487 0.016 0.000 1.337 114 N HN 1.229 nan 8.380 nan 0.000 0.482 115 A N 2.783 125.748 122.820 0.241 0.000 2.386 115 A HA 0.442 4.777 4.320 0.025 0.000 0.311 115 A C 0.350 177.864 177.584 -0.115 0.000 1.068 115 A CA -0.551 51.448 52.037 -0.063 0.000 0.743 115 A CB 1.382 19.996 19.000 -0.643 0.000 1.258 115 A HN 0.667 nan 8.150 nan 0.000 0.429 116 K N 0.273 120.597 120.400 -0.126 0.000 2.352 116 K HA 0.454 4.789 4.320 0.025 0.000 0.194 116 K C 0.488 177.020 176.600 -0.113 0.000 1.038 116 K CA 1.208 57.447 56.287 -0.080 0.000 1.023 116 K CB 0.651 33.127 32.500 -0.040 0.000 0.840 116 K HN 0.965 nan 8.250 nan 0.000 0.519 117 A N 0.124 122.806 122.820 -0.229 0.000 2.483 117 A HA 0.673 5.008 4.320 0.025 0.000 0.294 117 A C -1.781 175.561 177.584 -0.403 0.000 1.077 117 A CA -0.780 51.144 52.037 -0.188 0.000 0.633 117 A CB 0.494 19.473 19.000 -0.035 0.000 1.318 117 A HN 0.018 nan 8.150 nan 0.000 0.455 118 F N 0.445 120.462 119.950 0.112 0.000 2.529 118 F HA 0.639 5.181 4.527 0.025 0.000 0.320 118 F C 0.331 176.267 175.800 0.227 0.000 1.118 118 F CA -0.192 57.882 58.000 0.123 0.000 0.915 118 F CB 2.983 42.055 39.000 0.120 0.000 1.161 118 F HN 0.441 nan 8.300 nan 0.000 0.445 119 T N 1.970 116.737 114.554 0.354 0.000 2.841 119 T HA 0.222 4.587 4.350 0.025 0.000 0.283 119 T C -0.942 173.948 174.700 0.317 0.000 1.000 119 T CA -0.531 61.753 62.100 0.307 0.000 0.977 119 T CB 1.549 70.525 68.868 0.179 0.000 0.979 119 T HN 0.735 nan 8.240 nan 0.000 0.446 120 C N 3.363 122.885 119.300 0.369 0.000 2.585 120 C HA 0.336 4.812 4.460 0.025 0.000 0.406 120 C C 2.187 177.315 174.990 0.230 0.000 1.312 120 C CA 0.117 59.323 59.018 0.313 0.000 1.924 120 C CB -0.645 27.323 27.740 0.380 0.000 2.578 120 C HN 1.078 nan 8.230 nan 0.000 0.580 121 S N 4.207 120.013 115.700 0.176 0.000 2.461 121 S HA -0.105 4.381 4.470 0.025 0.000 0.228 121 S C 1.542 176.226 174.600 0.140 0.000 1.005 121 S CA 0.738 59.015 58.200 0.128 0.000 0.942 121 S CB -0.490 62.755 63.200 0.075 0.000 0.776 121 S HN 0.942 nan 8.310 nan 0.000 0.514 122 Y N 1.538 121.826 120.300 -0.020 0.000 2.109 122 Y HA -0.104 4.463 4.550 0.028 0.000 0.281 122 Y C 1.993 177.686 175.900 -0.344 0.000 1.113 122 Y CA 1.591 59.570 58.100 -0.202 0.000 1.098 122 Y CB 0.117 38.465 38.460 -0.188 0.000 0.996 122 Y HN 0.423 nan 8.280 nan 0.000 0.485 123 H N -1.762 117.412 119.070 0.173 0.000 3.058 123 H HA 0.285 4.857 4.556 0.025 0.000 0.266 123 H C 0.889 176.326 175.328 0.182 0.000 1.135 123 H CA 0.465 56.560 56.048 0.078 0.000 1.174 123 H CB 1.173 30.874 29.762 -0.101 0.000 1.581 123 H HN 0.481 nan 8.280 nan 0.000 0.553 124 G N 0.297 109.272 108.800 0.292 0.000 2.137 124 G HA2 -0.257 3.718 3.960 0.025 0.000 0.237 124 G HA3 -0.257 3.718 3.960 0.025 0.000 0.237 124 G C -0.605 174.482 174.900 0.312 0.000 1.002 124 G CA -0.427 44.830 45.100 0.262 0.000 0.702 124 G HN 0.183 nan 8.290 nan 0.000 0.515 125 W N 0.929 122.246 121.300 0.028 0.000 2.469 125 W HA 0.617 5.293 4.660 0.028 0.000 0.321 125 W C 0.661 177.046 176.519 -0.222 0.000 1.415 125 W CA -0.264 57.001 57.345 -0.134 0.000 1.308 125 W CB 0.208 29.600 29.460 -0.113 0.000 1.368 125 W HN 0.660 nan 8.180 nan 0.000 0.546 126 A N 5.128 127.842 122.820 -0.176 0.000 2.310 126 A HA 0.767 5.103 4.320 0.025 0.000 0.299 126 A C -1.626 175.720 177.584 -0.396 0.000 1.147 126 A CA -0.360 51.592 52.037 -0.141 0.000 0.818 126 A CB 0.492 19.448 19.000 -0.072 0.000 1.096 126 A HN 0.513 nan 8.150 nan 0.000 0.495 127 Y N 0.494 120.862 120.300 0.113 0.000 2.512 127 Y HA 0.424 4.989 4.550 0.026 0.000 0.348 127 Y C 0.123 176.084 175.900 0.102 0.000 0.990 127 Y CA -1.101 57.050 58.100 0.084 0.000 1.033 127 Y CB 1.687 40.197 38.460 0.083 0.000 1.259 127 Y HN 0.872 nan 8.280 nan 0.000 0.461 128 D N 0.895 121.415 120.400 0.199 0.000 2.433 128 D HA 0.112 4.767 4.640 0.025 0.000 0.255 128 D C 1.042 177.498 176.300 0.259 0.000 1.226 128 D CA -0.490 53.603 54.000 0.155 0.000 1.015 128 D CB 0.639 41.487 40.800 0.079 0.000 1.091 128 D HN 0.616 nan 8.370 nan 0.000 0.527 129 I N -4.035 116.668 120.570 0.221 0.000 3.334 129 I HA 0.130 4.315 4.170 0.025 0.000 0.282 129 I C 1.427 177.763 176.117 0.365 0.000 1.313 129 I CA 0.637 62.156 61.300 0.365 0.000 1.396 129 I CB -0.389 37.744 38.000 0.222 0.000 1.054 129 I HN 0.324 nan 8.210 nan 0.000 0.495 130 A N 1.207 124.145 122.820 0.198 0.000 2.308 130 A HA 0.515 4.850 4.320 0.025 0.000 0.217 130 A C 1.895 179.424 177.584 -0.092 0.000 1.216 130 A CA 0.459 52.573 52.037 0.128 0.000 0.864 130 A CB -0.434 18.612 19.000 0.077 0.000 0.902 130 A HN 0.785 nan 8.150 nan 0.000 0.499 131 G N -0.405 108.171 108.800 -0.374 0.000 2.141 131 G HA2 -0.269 3.706 3.960 0.025 0.000 0.242 131 G HA3 -0.269 3.706 3.960 0.025 0.000 0.242 131 G C 0.193 174.889 174.900 -0.340 0.000 0.982 131 G CA 0.501 44.967 45.100 -1.056 0.000 0.662 131 G HN 0.691 nan 8.290 nan 0.000 0.527 132 K N 0.320 120.676 120.400 -0.073 0.000 2.234 132 K HA 0.567 4.902 4.320 0.025 0.000 0.282 132 K C 0.390 177.061 176.600 0.119 0.000 1.039 132 K CA -0.954 55.348 56.287 0.025 0.000 0.928 132 K CB 0.543 33.042 32.500 -0.002 0.000 1.039 132 K HN 0.188 nan 8.250 nan 0.000 0.470 133 L N 6.497 127.784 121.223 0.105 0.000 2.418 133 L HA 0.042 4.398 4.340 0.025 0.000 0.274 133 L C 0.414 177.174 176.870 -0.184 0.000 1.135 133 L CA 0.424 55.188 54.840 -0.126 0.000 0.870 133 L CB 1.183 43.173 42.059 -0.116 0.000 1.154 133 L HN 0.639 nan 8.230 nan 0.000 0.462 134 V N 1.359 121.135 119.914 -0.229 0.000 3.484 134 V HA 0.405 4.540 4.120 0.025 0.000 0.252 134 V C 0.546 176.514 176.094 -0.210 0.000 1.282 134 V CA -0.054 62.144 62.300 -0.170 0.000 1.104 134 V CB -0.171 31.594 31.823 -0.097 0.000 0.868 134 V HN 0.824 nan 8.190 nan 0.000 0.457 135 N N 0.106 118.639 118.700 -0.278 0.000 2.310 135 N HA 0.536 5.292 4.740 0.025 0.000 0.292 135 N C -1.984 173.274 175.510 -0.419 0.000 1.049 135 N CA -0.105 52.777 53.050 -0.279 0.000 0.849 135 N CB 3.099 41.475 38.487 -0.185 0.000 1.532 135 N HN 0.098 nan 8.380 nan 0.000 0.479 136 V N 4.317 123.954 119.914 -0.461 0.000 2.409 136 V HA 0.378 4.513 4.120 0.025 0.000 0.290 136 V C -2.212 173.688 176.094 -0.324 0.000 1.017 136 V CA -1.627 60.282 62.300 -0.651 0.000 0.841 136 V CB 1.625 32.825 31.823 -1.038 0.000 1.003 136 V HN 0.600 nan 8.190 nan 0.000 0.426 137 P HA 0.177 nan 4.420 nan 0.000 0.264 137 P C 0.055 177.404 177.300 0.080 0.000 1.183 137 P CA 0.299 63.347 63.100 -0.086 0.000 0.763 137 P CB -0.064 31.689 31.700 0.088 0.000 0.807 138 F N -0.336 119.618 119.950 0.006 0.000 3.091 138 F HA -0.251 4.291 4.527 0.025 0.000 0.288 138 F C 1.628 177.479 175.800 0.085 0.000 0.907 138 F CA 0.963 58.984 58.000 0.034 0.000 1.028 138 F CB -1.861 37.163 39.000 0.040 0.000 1.022 138 F HN 0.425 nan 8.300 nan 0.000 0.665 139 E N 0.958 121.234 120.200 0.126 0.000 2.028 139 E HA -0.264 4.101 4.350 0.025 0.000 0.191 139 E C 2.217 178.922 176.600 0.175 0.000 0.988 139 E CA 1.594 58.079 56.400 0.142 0.000 0.799 139 E CB 0.016 29.674 29.700 -0.070 0.000 0.755 139 E HN 0.379 nan 8.360 nan 0.000 0.447 140 K N 0.772 121.226 120.400 0.089 0.000 2.160 140 K HA -0.205 4.130 4.320 0.025 0.000 0.206 140 K C 1.658 178.313 176.600 0.092 0.000 1.047 140 K CA 1.904 58.236 56.287 0.075 0.000 0.930 140 K CB 0.046 32.567 32.500 0.036 0.000 0.720 140 K HN 0.089 nan 8.250 nan 0.000 0.450 141 E N -1.634 118.645 120.200 0.130 0.000 2.318 141 E HA 0.148 4.513 4.350 0.025 0.000 0.193 141 E C 1.032 177.657 176.600 0.043 0.000 0.998 141 E CA 0.937 57.404 56.400 0.112 0.000 0.859 141 E CB 0.573 30.396 29.700 0.204 0.000 0.812 141 E HN 0.376 nan 8.360 nan 0.000 0.492 142 A N -1.037 121.807 122.820 0.041 0.000 2.474 142 A HA 0.356 4.691 4.320 0.025 0.000 0.221 142 A C 0.076 177.417 177.584 -0.405 0.000 1.298 142 A CA -0.245 51.684 52.037 -0.180 0.000 1.008 142 A CB 0.417 19.266 19.000 -0.251 0.000 1.217 142 A HN 0.085 nan 8.150 nan 0.000 0.553 154 D N 5.746 125.833 120.400 -0.522 0.000 2.505 154 D HA 0.334 4.989 4.640 0.025 0.000 0.250 154 D C 0.490 176.429 176.300 -0.601 0.000 1.164 154 D CA -0.374 53.350 54.000 -0.460 0.000 0.870 154 D CB 1.817 42.516 40.800 -0.168 0.000 1.160 154 D HN 0.670 nan 8.370 nan 0.000 0.549 155 K N 1.893 121.885 120.400 -0.680 0.000 2.160 155 K HA -0.166 4.169 4.320 0.025 0.000 0.206 155 K C 1.596 178.075 176.600 -0.202 0.000 1.047 155 K CA 1.294 57.302 56.287 -0.466 0.000 0.930 155 K CB 0.080 32.370 32.500 -0.350 0.000 0.720 155 K HN 0.446 nan 8.250 nan 0.000 0.450 156 A N 1.201 123.914 122.820 -0.179 0.000 2.121 156 A HA -0.152 4.183 4.320 0.025 0.000 0.218 156 A C 1.474 178.987 177.584 -0.118 0.000 1.154 156 A CA 1.240 53.207 52.037 -0.116 0.000 0.679 156 A CB -0.123 18.815 19.000 -0.104 0.000 0.795 156 A HN 0.309 nan 8.150 nan 0.000 0.458 157 E N -2.769 117.329 120.200 -0.169 0.000 2.481 157 E HA 0.018 4.383 4.350 0.025 0.000 0.198 157 E C 0.133 176.445 176.600 -0.479 0.000 1.027 157 E CA -0.117 56.094 56.400 -0.314 0.000 0.900 157 E CB 0.119 29.586 29.700 -0.388 0.000 0.993 157 E HN 0.866 nan 8.360 nan 0.000 0.482 158 W N 0.610 121.887 121.300 -0.038 0.000 2.684 158 W HA 0.296 4.971 4.660 0.024 0.000 0.381 158 W C 0.933 177.583 176.519 0.218 0.000 0.975 158 W CA -0.603 56.814 57.345 0.120 0.000 1.789 158 W CB 0.823 30.405 29.460 0.204 0.000 1.161 158 W HN -0.081 nan 8.180 nan 0.000 0.564 159 G N 2.329 111.288 108.800 0.264 0.000 2.606 159 G HA2 0.312 4.287 3.960 0.025 0.000 0.252 159 G HA3 0.312 4.287 3.960 0.025 0.000 0.252 159 G C -2.032 172.962 174.900 0.156 0.000 1.206 159 G CA -0.820 44.438 45.100 0.263 0.000 0.861 159 G HN -0.259 nan 8.290 nan 0.000 0.561 160 P HA 0.069 nan 4.420 nan 0.000 0.270 160 P C -0.055 177.283 177.300 0.063 0.000 1.223 160 P CA -0.614 62.505 63.100 0.032 0.000 0.785 160 P CB 0.838 32.510 31.700 -0.047 0.000 0.923 161 L N 2.273 123.546 121.223 0.084 0.000 2.499 161 L HA 0.012 4.368 4.340 0.025 0.000 0.273 161 L C 0.519 177.573 176.870 0.306 0.000 1.195 161 L CA 0.810 55.718 54.840 0.113 0.000 0.882 161 L CB -0.316 41.726 42.059 -0.029 0.000 1.133 161 L HN 0.263 nan 8.230 nan 0.000 0.483 162 Q N 3.670 123.630 119.800 0.266 0.000 2.227 162 Q HA 0.677 5.033 4.340 0.025 0.000 0.245 162 Q C -0.645 175.537 176.000 0.304 0.000 0.926 162 Q CA -0.330 55.637 55.803 0.273 0.000 0.895 162 Q CB 1.748 30.577 28.738 0.152 0.000 1.230 162 Q HN 0.827 nan 8.270 nan 0.000 0.450 163 A N 1.774 124.645 122.820 0.085 0.000 2.380 163 A HA 0.604 4.939 4.320 0.025 0.000 0.315 163 A C -0.565 176.957 177.584 -0.103 0.000 1.101 163 A CA -0.749 51.185 52.037 -0.171 0.000 0.771 163 A CB 1.019 19.558 19.000 -0.768 0.000 1.287 163 A HN 0.665 nan 8.150 nan 0.000 0.436 164 R N 0.399 120.817 120.500 -0.137 0.000 2.449 164 R HA 0.386 4.741 4.340 0.025 0.000 0.296 164 R C -0.892 175.460 176.300 0.087 0.000 1.047 164 R CA 0.013 56.102 56.100 -0.020 0.000 1.018 164 R CB 0.491 30.762 30.300 -0.048 0.000 0.962 164 R HN 0.423 nan 8.270 nan 0.000 0.428 165 V N 2.293 122.305 119.914 0.164 0.000 2.435 165 V HA 0.726 4.861 4.120 0.025 0.000 0.290 165 V C -0.028 176.200 176.094 0.223 0.000 1.030 165 V CA -0.734 61.685 62.300 0.198 0.000 0.881 165 V CB 1.578 33.456 31.823 0.091 0.000 0.983 165 V HN 0.919 nan 8.190 nan 0.000 0.445 166 A N 2.975 125.918 122.820 0.206 0.000 2.520 166 A HA 0.821 5.156 4.320 0.025 0.000 0.298 166 A C -0.476 177.133 177.584 0.043 0.000 1.051 166 A CA -0.524 51.509 52.037 -0.007 0.000 0.690 166 A CB 2.064 20.837 19.000 -0.379 0.000 1.281 166 A HN 0.637 nan 8.150 nan 0.000 0.402 167 T N 1.405 115.972 114.554 0.020 0.000 2.797 167 T HA 0.512 4.877 4.350 0.025 0.000 0.279 167 T C -1.519 173.233 174.700 0.087 0.000 0.991 167 T CA 0.125 62.262 62.100 0.062 0.000 0.979 167 T CB 0.574 69.436 68.868 -0.010 0.000 0.943 167 T HN 0.472 nan 8.240 nan 0.000 0.444 168 Y N 3.722 124.044 120.300 0.036 0.000 2.464 168 Y HA 0.302 4.867 4.550 0.025 0.000 0.326 168 Y C 0.382 176.278 175.900 -0.006 0.000 0.969 168 Y CA -0.802 57.295 58.100 -0.005 0.000 1.270 168 Y CB 0.292 38.742 38.460 -0.016 0.000 1.103 168 Y HN 0.704 nan 8.280 nan 0.000 0.491 169 K N 4.512 124.665 120.400 -0.411 0.000 3.278 169 K HA -0.280 4.055 4.320 0.025 0.000 0.270 169 K C 0.935 177.436 176.600 -0.164 0.000 0.955 169 K CA 0.932 57.019 56.287 -0.333 0.000 0.723 169 K CB -1.717 30.504 32.500 -0.466 0.000 1.382 169 K HN 1.201 nan 8.250 nan 0.000 0.461 170 G N -0.587 108.087 108.800 -0.210 0.000 2.349 170 G HA2 -0.289 3.687 3.960 0.025 0.000 0.213 170 G HA3 -0.289 3.687 3.960 0.025 0.000 0.213 170 G C 0.161 174.709 174.900 -0.587 0.000 1.044 170 G CA -0.035 44.777 45.100 -0.479 0.000 0.633 170 G HN 0.209 nan 8.290 nan 0.000 0.506 171 L N 1.830 122.958 121.223 -0.158 0.000 2.349 171 L HA 0.566 4.921 4.340 0.025 0.000 0.275 171 L C 0.363 177.224 176.870 -0.015 0.000 1.115 171 L CA -0.757 54.060 54.840 -0.038 0.000 0.820 171 L CB 1.617 43.749 42.059 0.120 0.000 1.135 171 L HN 0.030 nan 8.230 nan 0.000 0.445 172 V N 3.910 123.753 119.914 -0.118 0.000 2.370 172 V HA 0.377 4.512 4.120 0.025 0.000 0.283 172 V C -0.261 175.731 176.094 -0.171 0.000 1.023 172 V CA -0.323 61.940 62.300 -0.061 0.000 0.857 172 V CB 1.007 32.803 31.823 -0.045 0.000 0.985 172 V HN 0.372 nan 8.190 nan 0.000 0.443 173 F N 2.523 122.520 119.950 0.078 0.000 2.507 173 F HA 0.866 5.409 4.527 0.026 0.000 0.327 173 F C 0.422 176.378 175.800 0.260 0.000 1.068 173 F CA -0.498 57.604 58.000 0.170 0.000 0.965 173 F CB 2.079 41.183 39.000 0.172 0.000 1.192 173 F HN 0.558 nan 8.300 nan 0.000 0.476 174 A N 2.154 125.214 122.820 0.401 0.000 2.475 174 A HA 0.716 5.051 4.320 0.025 0.000 0.301 174 A C -1.594 175.793 177.584 -0.329 0.000 1.059 174 A CA -0.627 51.444 52.037 0.058 0.000 0.710 174 A CB 1.838 20.706 19.000 -0.221 0.000 1.288 174 A HN 0.652 nan 8.150 nan 0.000 0.408 175 N N 0.494 118.723 118.700 -0.784 0.000 2.324 175 N HA 0.275 5.031 4.740 0.025 0.000 0.285 175 N C -0.323 174.797 175.510 -0.650 0.000 1.076 175 N CA -0.534 51.927 53.050 -0.982 0.000 0.864 175 N CB 1.273 38.644 38.487 -1.861 0.000 1.632 175 N HN 0.709 nan 8.380 nan 0.000 0.478 176 W N 0.336 121.480 121.300 -0.261 0.000 2.453 176 W HA 0.093 4.768 4.660 0.024 0.000 0.289 176 W C 0.733 177.171 176.519 -0.136 0.000 1.215 176 W CA -0.100 57.157 57.345 -0.148 0.000 1.297 176 W CB 0.144 29.554 29.460 -0.084 0.000 1.113 176 W HN 0.425 nan 8.180 nan 0.000 0.551 177 D N 0.701 121.141 120.400 0.067 0.000 2.371 177 D HA 0.002 4.657 4.640 0.025 0.000 0.256 177 D C 1.385 177.664 176.300 -0.036 0.000 1.193 177 D CA 0.088 54.129 54.000 0.068 0.000 0.881 177 D CB 1.744 42.656 40.800 0.186 0.000 1.143 177 D HN 0.021 nan 8.370 nan 0.000 0.473 178 V N 2.352 122.272 119.914 0.011 0.000 2.626 178 V HA -0.172 3.963 4.120 0.025 0.000 0.252 178 V C 1.686 177.758 176.094 -0.037 0.000 1.067 178 V CA 1.029 63.323 62.300 -0.010 0.000 1.081 178 V CB -0.425 31.408 31.823 0.017 0.000 0.686 178 V HN 0.419 nan 8.190 nan 0.000 0.468 179 Q N 1.406 121.194 119.800 -0.022 0.000 2.269 179 Q HA 0.334 4.689 4.340 0.025 0.000 0.201 179 Q C 1.469 177.249 176.000 -0.367 0.000 0.946 179 Q CA 0.934 56.703 55.803 -0.057 0.000 0.877 179 Q CB -0.511 28.311 28.738 0.141 0.000 0.963 179 Q HN 0.762 nan 8.270 nan 0.000 0.472 180 A N 3.367 125.847 122.820 -0.567 0.000 2.555 180 A HA 0.204 4.539 4.320 0.025 0.000 0.233 180 A C -2.038 175.191 177.584 -0.591 0.000 1.060 180 A CA -0.769 50.615 52.037 -1.088 0.000 0.759 180 A CB -0.552 18.070 19.000 -0.630 0.000 0.995 180 A HN 0.002 nan 8.150 nan 0.000 0.506 181 P HA 0.096 nan 4.420 nan 0.000 0.269 181 P C -0.407 176.978 177.300 0.143 0.000 1.215 181 P CA -0.255 62.737 63.100 -0.180 0.000 0.780 181 P CB 0.412 32.008 31.700 -0.172 0.000 0.898 182 D N 2.112 122.556 120.400 0.074 0.000 2.378 182 D HA -0.053 4.603 4.640 0.025 0.000 0.238 182 D C 1.194 177.388 176.300 -0.176 0.000 1.180 182 D CA -0.440 53.588 54.000 0.046 0.000 0.895 182 D CB 0.725 41.505 40.800 -0.032 0.000 1.192 182 D HN 0.100 nan 8.370 nan 0.000 0.438 183 L N 0.825 121.642 121.223 -0.676 0.000 2.013 183 L HA -0.263 4.092 4.340 0.025 0.000 0.212 183 L C 2.245 178.861 176.870 -0.423 0.000 1.073 183 L CA 1.891 56.128 54.840 -1.005 0.000 0.753 183 L CB -0.679 40.690 42.059 -1.151 0.000 0.890 183 L HN 0.386 nan 8.230 nan 0.000 0.432 184 E N -0.722 119.322 120.200 -0.260 0.000 2.033 184 E HA -0.221 4.144 4.350 0.025 0.000 0.199 184 E C 2.064 178.618 176.600 -0.077 0.000 1.011 184 E CA 2.133 58.449 56.400 -0.140 0.000 0.815 184 E CB -0.943 28.717 29.700 -0.067 0.000 0.755 184 E HN 0.549 nan 8.360 nan 0.000 0.451 185 T N 0.917 115.440 114.554 -0.051 0.000 2.759 185 T HA -0.189 4.176 4.350 0.025 0.000 0.269 185 T C 1.761 176.488 174.700 0.044 0.000 1.042 185 T CA 1.402 63.483 62.100 -0.032 0.000 1.140 185 T CB -0.511 68.311 68.868 -0.077 0.000 0.864 185 T HN 0.236 nan 8.240 nan 0.000 0.455 186 Y N 1.621 121.915 120.300 -0.011 0.000 2.145 186 Y HA -0.068 4.497 4.550 0.025 0.000 0.286 186 Y C 1.987 178.097 175.900 0.350 0.000 1.145 186 Y CA 1.180 59.440 58.100 0.266 0.000 1.148 186 Y CB -0.382 38.224 38.460 0.243 0.000 0.981 186 Y HN 0.115 nan 8.280 nan 0.000 0.507 187 L N -0.692 120.607 121.223 0.128 0.000 2.072 187 L HA 0.032 4.387 4.340 0.025 0.000 0.205 187 L C 2.094 178.982 176.870 0.029 0.000 1.079 187 L CA 0.784 55.557 54.840 -0.112 0.000 0.752 187 L CB -1.311 40.536 42.059 -0.352 0.000 0.906 187 L HN 0.522 nan 8.230 nan 0.000 0.436 188 G N 1.366 110.197 108.800 0.053 0.000 2.611 188 G HA2 -0.433 3.542 3.960 0.025 0.000 0.301 188 G HA3 -0.433 3.542 3.960 0.025 0.000 0.301 188 G C 0.475 175.441 174.900 0.110 0.000 1.233 188 G CA 0.495 45.659 45.100 0.106 0.000 0.993 188 G HN 0.530 nan 8.290 nan 0.000 0.553 189 D N 1.494 122.017 120.400 0.205 0.000 2.352 189 D HA 0.369 5.024 4.640 0.025 0.000 0.232 189 D C 1.990 178.444 176.300 0.258 0.000 1.055 189 D CA 1.520 55.652 54.000 0.221 0.000 0.891 189 D CB -0.488 40.493 40.800 0.302 0.000 0.897 189 D HN 0.983 nan 8.370 nan 0.000 0.529 190 A N 0.497 123.497 122.820 0.301 0.000 2.123 190 A HA 0.025 4.360 4.320 0.025 0.000 0.214 190 A C 2.241 179.870 177.584 0.076 0.000 1.152 190 A CA 0.091 52.302 52.037 0.290 0.000 0.728 190 A CB -0.329 18.839 19.000 0.280 0.000 0.814 190 A HN 0.090 nan 8.150 nan 0.000 0.464 191 R N 0.007 120.485 120.500 -0.037 0.000 2.073 191 R HA -0.110 4.245 4.340 0.025 0.000 0.234 191 R C -0.775 175.501 176.300 -0.039 0.000 1.134 191 R CA 1.832 57.875 56.100 -0.095 0.000 0.952 191 R CB -1.409 28.829 30.300 -0.104 0.000 0.850 191 R HN 0.356 nan 8.270 nan 0.000 0.433 192 P HA -0.181 nan 4.420 nan 0.000 0.216 192 P C 0.581 177.649 177.300 -0.386 0.000 1.150 192 P CA 1.455 64.357 63.100 -0.331 0.000 0.843 192 P CB -0.073 31.288 31.700 -0.566 0.000 0.787 193 Y N -1.781 118.394 120.300 -0.208 0.000 2.373 193 Y HA -0.029 4.537 4.550 0.026 0.000 0.293 193 Y C 2.434 178.342 175.900 0.012 0.000 1.129 193 Y CA 0.732 58.717 58.100 -0.192 0.000 1.226 193 Y CB -0.836 37.453 38.460 -0.284 0.000 1.000 193 Y HN -0.101 nan 8.280 nan 0.000 0.549 194 M N -0.584 119.138 119.600 0.204 0.000 2.236 194 M HA -0.147 4.348 4.480 0.025 0.000 0.266 194 M C 1.046 177.442 176.300 0.160 0.000 1.070 194 M CA 1.284 56.733 55.300 0.248 0.000 1.137 194 M CB -0.185 32.547 32.600 0.219 0.000 1.378 194 M HN 0.065 nan 8.290 nan 0.000 0.426 195 D N 0.401 120.872 120.400 0.119 0.000 2.309 195 D HA -0.092 4.563 4.640 0.025 0.000 0.212 195 D C 2.030 178.333 176.300 0.004 0.000 0.968 195 D CA 0.894 54.931 54.000 0.062 0.000 0.882 195 D CB -0.222 40.595 40.800 0.029 0.000 0.918 195 D HN 0.134 nan 8.370 nan 0.000 0.503 196 V N 0.632 120.550 119.914 0.007 0.000 2.407 196 V HA -0.219 3.916 4.120 0.025 0.000 0.248 196 V C 2.260 178.428 176.094 0.124 0.000 1.055 196 V CA 1.449 63.761 62.300 0.021 0.000 1.049 196 V CB -0.340 31.521 31.823 0.064 0.000 0.662 196 V HN 0.279 nan 8.190 nan 0.000 0.455 197 M N -1.473 118.221 119.600 0.156 0.000 2.466 197 M HA 0.099 4.595 4.480 0.025 0.000 0.265 197 M C 1.771 178.110 176.300 0.065 0.000 1.122 197 M CA 1.452 56.852 55.300 0.167 0.000 1.157 197 M CB 0.290 32.943 32.600 0.088 0.000 1.352 197 M HN 0.247 nan 8.290 nan 0.000 0.464 198 L N -1.133 120.107 121.223 0.028 0.000 2.388 198 L HA 0.101 4.456 4.340 0.025 0.000 0.209 198 L C 0.839 177.699 176.870 -0.017 0.000 1.061 198 L CA 0.323 55.165 54.840 0.004 0.000 0.834 198 L CB 0.002 42.064 42.059 0.006 0.000 1.029 198 L HN 0.090 nan 8.230 nan 0.000 0.473 199 D N -0.015 120.371 120.400 -0.023 0.000 2.561 199 D HA 0.059 4.714 4.640 0.025 0.000 0.232 199 D C 1.630 177.900 176.300 -0.050 0.000 1.198 199 D CA 0.103 54.077 54.000 -0.042 0.000 0.826 199 D CB 0.277 41.059 40.800 -0.030 0.000 0.992 199 D HN 0.028 nan 8.370 nan 0.000 0.490 200 R N -1.047 119.422 120.500 -0.053 0.000 2.161 200 R HA 0.104 4.459 4.340 0.025 0.000 0.213 200 R C 0.348 176.610 176.300 -0.065 0.000 1.055 200 R CA 0.750 56.799 56.100 -0.084 0.000 0.996 200 R CB 0.298 30.541 30.300 -0.095 0.000 0.901 200 R HN 0.115 nan 8.270 nan 0.000 0.456 201 T N 0.114 114.647 114.554 -0.036 0.000 2.907 201 T HA 0.222 4.588 4.350 0.025 0.000 0.292 201 T C -2.175 172.506 174.700 -0.031 0.000 1.043 201 T CA -1.704 60.381 62.100 -0.026 0.000 1.003 201 T CB 2.333 71.201 68.868 0.001 0.000 1.084 201 T HN -0.141 nan 8.240 nan 0.000 0.483 202 P HA 0.022 nan 4.420 nan 0.000 0.223 202 P C 1.185 178.468 177.300 -0.027 0.000 1.151 202 P CA 0.488 63.567 63.100 -0.034 0.000 0.787 202 P CB -0.116 31.564 31.700 -0.032 0.000 0.788 203 A N -0.322 122.489 122.820 -0.015 0.000 2.206 203 A HA 0.399 4.734 4.320 0.025 0.000 0.211 203 A C 1.251 178.833 177.584 -0.004 0.000 1.158 203 A CA 0.837 52.870 52.037 -0.008 0.000 0.761 203 A CB -1.290 17.711 19.000 0.002 0.000 0.801 203 A HN 0.394 nan 8.150 nan 0.000 0.473 204 G N -1.136 107.659 108.800 -0.008 0.000 2.796 204 G HA2 0.002 3.977 3.960 0.025 0.000 0.226 204 G HA3 0.002 3.977 3.960 0.025 0.000 0.226 204 G C 0.046 174.958 174.900 0.020 0.000 1.381 204 G CA -0.118 44.983 45.100 0.002 0.000 0.867 204 G HN 1.451 nan 8.290 nan 0.000 0.552 205 T N -2.758 111.828 114.554 0.053 0.000 2.928 205 T HA 0.732 5.098 4.350 0.025 0.000 0.284 205 T C 0.058 174.752 174.700 -0.011 0.000 1.008 205 T CA -0.105 62.008 62.100 0.022 0.000 1.057 205 T CB 2.175 71.060 68.868 0.028 0.000 1.018 205 T HN 1.859 nan 8.240 nan 0.000 0.493 206 V N 0.399 120.218 119.914 -0.158 0.000 2.960 206 V HA 0.807 4.942 4.120 0.025 0.000 0.315 206 V C -0.379 175.452 176.094 -0.437 0.000 1.087 206 V CA -1.025 61.114 62.300 -0.268 0.000 0.982 206 V CB 1.805 33.558 31.823 -0.117 0.000 1.039 206 V HN 1.380 nan 8.190 nan 0.000 0.437 207 A N 5.256 127.766 122.820 -0.517 0.000 2.301 207 A HA 0.714 5.049 4.320 0.025 0.000 0.312 207 A C -0.296 177.208 177.584 -0.135 0.000 1.182 207 A CA -0.530 51.306 52.037 -0.334 0.000 0.826 207 A CB 0.275 18.968 19.000 -0.511 0.000 1.134 207 A HN 0.770 nan 8.150 nan 0.000 0.501 208 I N 2.238 122.797 120.570 -0.017 0.000 2.588 208 I HA 0.191 4.376 4.170 0.025 0.000 0.283 208 I C 1.505 177.667 176.117 0.076 0.000 1.119 208 I CA 0.241 61.559 61.300 0.031 0.000 1.419 208 I CB 0.741 38.778 38.000 0.063 0.000 1.394 208 I HN 0.785 nan 8.210 nan 0.000 0.562 209 G N 3.923 112.755 108.800 0.054 0.000 2.559 209 G HA2 0.404 4.379 3.960 0.025 0.000 0.235 209 G HA3 0.404 4.379 3.960 0.025 0.000 0.235 209 G C 0.279 175.233 174.900 0.090 0.000 1.266 209 G CA 0.330 45.471 45.100 0.067 0.000 0.847 209 G HN 1.184 nan 8.290 nan 0.000 0.583 210 G N -0.505 108.340 108.800 0.075 0.000 2.767 210 G HA2 0.214 4.190 3.960 0.025 0.000 0.686 210 G HA3 0.214 4.190 3.960 0.025 0.000 0.686 210 G C -0.484 174.471 174.900 0.092 0.000 1.213 210 G CA 0.164 45.297 45.100 0.056 0.000 0.803 210 G HN 1.452 nan 8.290 nan 0.000 0.603 211 M N 1.621 121.236 119.600 0.025 0.000 2.213 211 M HA 0.547 5.043 4.480 0.025 0.000 0.286 211 M C -0.231 176.066 176.300 -0.005 0.000 1.008 211 M CA -0.671 54.652 55.300 0.038 0.000 0.937 211 M CB 1.459 33.998 32.600 -0.102 0.000 1.600 211 M HN 0.638 nan 8.290 nan 0.000 0.450 212 Q N 4.191 124.064 119.800 0.121 0.000 2.279 212 Q HA 0.386 4.742 4.340 0.025 0.000 0.256 212 Q C -1.169 174.906 176.000 0.124 0.000 0.937 212 Q CA -0.041 55.876 55.803 0.191 0.000 0.933 212 Q CB 1.253 30.234 28.738 0.405 0.000 1.189 212 Q HN 0.492 nan 8.270 nan 0.000 0.417 213 K N 3.231 123.656 120.400 0.041 0.000 2.450 213 K HA 0.473 4.809 4.320 0.025 0.000 0.257 213 K C -1.343 175.409 176.600 0.253 0.000 0.953 213 K CA -0.531 55.694 56.287 -0.103 0.000 0.844 213 K CB 1.100 33.298 32.500 -0.503 0.000 1.103 213 K HN 0.572 nan 8.250 nan 0.000 0.429 214 W N 0.371 121.748 121.300 0.129 0.000 3.047 214 W HA 0.648 5.319 4.660 0.019 0.000 0.341 214 W C -1.723 174.928 176.519 0.221 0.000 1.225 214 W CA -1.117 56.321 57.345 0.154 0.000 1.150 214 W CB 0.574 30.120 29.460 0.143 0.000 1.470 214 W HN 0.035 nan 8.180 nan 0.000 0.578 215 V N 3.365 123.509 119.914 0.382 0.000 2.378 215 V HA 0.428 4.563 4.120 0.025 0.000 0.288 215 V C -0.161 176.131 176.094 0.330 0.000 1.016 215 V CA -0.837 61.618 62.300 0.260 0.000 0.840 215 V CB 0.867 32.812 31.823 0.204 0.000 0.994 215 V HN 0.514 nan 8.190 nan 0.000 0.431 216 I N 7.091 127.837 120.570 0.293 0.000 2.378 216 I HA 0.402 4.587 4.170 0.025 0.000 0.291 216 I C -2.223 174.035 176.117 0.234 0.000 0.992 216 I CA -2.085 59.412 61.300 0.328 0.000 1.154 216 I CB 2.739 41.013 38.000 0.456 0.000 1.315 216 I HN 0.411 nan 8.210 nan 0.000 0.448 217 P HA 0.128 nan 4.420 nan 0.000 0.220 217 P C -0.555 176.831 177.300 0.143 0.000 1.806 217 P CA -0.157 63.029 63.100 0.142 0.000 0.976 217 P CB -0.330 31.437 31.700 0.113 0.000 1.952 218 C N -0.641 118.757 119.300 0.164 0.000 3.213 218 C HA 0.575 5.050 4.460 0.025 0.000 0.319 218 C C -0.120 174.965 174.990 0.157 0.000 1.386 218 C CA -1.178 57.940 59.018 0.166 0.000 1.494 218 C CB 1.292 29.141 27.740 0.181 0.000 1.905 218 C HN 0.273 nan 8.230 nan 0.000 0.456 219 N N 1.206 120.034 118.700 0.213 0.000 2.529 219 N HA 0.122 4.877 4.740 0.025 0.000 0.278 219 N C 1.122 176.581 175.510 -0.085 0.000 1.146 219 N CA -0.123 52.974 53.050 0.079 0.000 0.980 219 N CB 0.847 39.311 38.487 -0.037 0.000 1.124 219 N HN 1.028 nan 8.380 nan 0.000 0.458 220 W N 4.671 125.917 121.300 -0.090 0.000 2.392 220 W HA -0.084 4.589 4.660 0.022 0.000 0.279 220 W C 0.709 177.009 176.519 -0.365 0.000 1.225 220 W CA 0.345 57.563 57.345 -0.211 0.000 1.233 220 W CB -0.449 29.029 29.460 0.031 0.000 1.122 220 W HN 0.511 nan 8.180 nan 0.000 0.561 221 K N 0.234 119.968 120.400 -1.111 0.000 2.148 221 K HA -0.083 4.252 4.320 0.025 0.000 0.204 221 K C 1.945 178.170 176.600 -0.625 0.000 1.050 221 K CA 1.537 57.171 56.287 -1.089 0.000 0.942 221 K CB -0.633 31.131 32.500 -1.227 0.000 0.724 221 K HN 0.091 nan 8.250 nan 0.000 0.446 222 F N 1.052 120.682 119.950 -0.533 0.000 2.075 222 F HA -0.242 4.299 4.527 0.023 0.000 0.297 222 F C 2.605 177.834 175.800 -0.951 0.000 1.113 222 F CA 1.017 58.601 58.000 -0.692 0.000 1.218 222 F CB -0.303 38.158 39.000 -0.898 0.000 0.984 222 F HN 0.048 nan 8.300 nan 0.000 0.472 223 A N -0.051 122.041 122.820 -1.214 0.000 1.898 223 A HA -0.053 4.283 4.320 0.025 0.000 0.216 223 A C 2.286 179.372 177.584 -0.830 0.000 1.181 223 A CA 1.590 52.654 52.037 -1.621 0.000 0.620 223 A CB -1.182 16.312 19.000 -2.510 0.000 0.819 223 A HN 0.325 nan 8.150 nan 0.000 0.442 224 A N -0.673 121.734 122.820 -0.688 0.000 1.968 224 A HA -0.106 4.229 4.320 0.025 0.000 0.217 224 A C 2.039 179.620 177.584 -0.005 0.000 1.169 224 A CA 1.542 53.495 52.037 -0.139 0.000 0.638 224 A CB -0.403 18.613 19.000 0.027 0.000 0.812 224 A HN 0.615 nan 8.150 nan 0.000 0.446 225 E N -0.348 119.765 120.200 -0.145 0.000 2.072 225 E HA -0.243 4.123 4.350 0.025 0.000 0.191 225 E C 2.172 178.796 176.600 0.040 0.000 0.985 225 E CA 1.242 57.592 56.400 -0.083 0.000 0.801 225 E CB -0.177 29.473 29.700 -0.084 0.000 0.750 225 E HN 0.767 nan 8.360 nan 0.000 0.452 226 Q N -0.528 119.312 119.800 0.066 0.000 2.096 226 Q HA -0.174 4.181 4.340 0.025 0.000 0.204 226 Q C 1.785 177.795 176.000 0.017 0.000 0.982 226 Q CA 1.533 57.367 55.803 0.051 0.000 0.850 226 Q CB -0.117 28.715 28.738 0.156 0.000 0.901 226 Q HN 0.265 nan 8.270 nan 0.000 0.422 227 F N -0.826 119.199 119.950 0.125 0.000 2.558 227 F HA -0.080 4.462 4.527 0.025 0.000 0.298 227 F C 2.370 178.349 175.800 0.297 0.000 1.119 227 F CA 0.459 58.587 58.000 0.214 0.000 1.451 227 F CB -0.313 38.872 39.000 0.309 0.000 1.091 227 F HN 0.310 nan 8.300 nan 0.000 0.563 228 C N -1.956 117.544 119.300 0.334 0.000 2.507 228 C HA 0.103 4.579 4.460 0.025 0.000 0.280 228 C C 2.541 177.693 174.990 0.269 0.000 1.345 228 C CA 1.345 60.507 59.018 0.240 0.000 1.736 228 C CB -0.605 27.200 27.740 0.109 0.000 2.060 228 C HN 0.383 nan 8.230 nan 0.000 0.498 229 S N -1.478 114.345 115.700 0.206 0.000 2.661 229 S HA 0.181 4.666 4.470 0.025 0.000 0.275 229 S C -0.442 174.194 174.600 0.061 0.000 1.075 229 S CA -0.087 58.209 58.200 0.160 0.000 1.251 229 S CB -0.218 63.016 63.200 0.057 0.000 1.167 229 S HN 0.613 nan 8.310 nan 0.000 0.648 230 D N 1.888 122.221 120.400 -0.112 0.000 2.499 230 D HA 0.305 4.961 4.640 0.025 0.000 0.225 230 D C 0.474 176.717 176.300 -0.094 0.000 1.124 230 D CA -0.198 53.778 54.000 -0.040 0.000 0.938 230 D CB 1.022 41.804 40.800 -0.030 0.000 1.014 230 D HN 0.265 nan 8.370 nan 0.000 0.517 231 M N 3.156 122.752 119.600 -0.006 0.000 2.501 231 M HA 0.075 4.570 4.480 0.025 0.000 0.261 231 M C 1.367 177.934 176.300 0.445 0.000 1.129 231 M CA 0.639 56.005 55.300 0.109 0.000 1.126 231 M CB -0.203 32.376 32.600 -0.035 0.000 1.359 231 M HN 0.423 nan 8.290 nan 0.000 0.471 232 Y N 0.532 121.044 120.300 0.353 0.000 2.173 232 Y HA -0.422 4.143 4.550 0.025 0.000 0.282 232 Y C 2.548 178.500 175.900 0.087 0.000 1.192 232 Y CA 2.149 60.362 58.100 0.188 0.000 1.176 232 Y CB -0.206 38.329 38.460 0.124 0.000 0.969 232 Y HN 0.568 nan 8.280 nan 0.000 0.519 233 H N -1.373 117.711 119.070 0.025 0.000 2.436 233 H HA 0.043 4.615 4.556 0.026 0.000 0.294 233 H C 1.968 177.276 175.328 -0.033 0.000 1.048 233 H CA 1.181 57.167 56.048 -0.102 0.000 1.353 233 H CB -0.641 29.080 29.762 -0.068 0.000 1.414 233 H HN 0.374 nan 8.280 nan 0.000 0.536 234 A N 0.911 123.422 122.820 -0.516 0.000 2.072 234 A HA 0.179 4.515 4.320 0.025 0.000 0.216 234 A C 2.494 180.122 177.584 0.072 0.000 1.156 234 A CA 0.705 52.638 52.037 -0.174 0.000 0.701 234 A CB -0.655 18.332 19.000 -0.021 0.000 0.816 234 A HN 0.565 nan 8.150 nan 0.000 0.458 235 G N -0.987 107.880 108.800 0.112 0.000 3.189 235 G HA2 0.309 4.284 3.960 0.025 0.000 0.225 235 G HA3 0.309 4.284 3.960 0.025 0.000 0.225 235 G C 0.886 175.712 174.900 -0.123 0.000 1.159 235 G CA 1.208 46.377 45.100 0.116 0.000 0.763 235 G HN 0.592 nan 8.290 nan 0.000 0.549 236 T N -3.098 111.340 114.554 -0.193 0.000 2.206 236 T HA 0.184 4.550 4.350 0.025 0.000 0.168 236 T C 1.977 176.563 174.700 -0.189 0.000 0.753 236 T CA 1.264 63.214 62.100 -0.250 0.000 1.041 236 T CB 0.252 68.859 68.868 -0.435 0.000 2.919 236 T HN 0.035 nan 8.240 nan 0.000 0.392 237 T N -1.115 113.310 114.554 -0.216 0.000 3.000 237 T HA 0.173 4.538 4.350 0.025 0.000 0.248 237 T C 2.006 176.579 174.700 -0.213 0.000 1.034 237 T CA 0.894 62.883 62.100 -0.185 0.000 1.060 237 T CB -0.892 67.873 68.868 -0.172 0.000 0.983 237 T HN 0.398 nan 8.240 nan 0.000 0.482 238 T N 1.736 116.127 114.554 -0.273 0.000 2.684 238 T HA -0.113 4.252 4.350 0.025 0.000 0.267 238 T C 0.969 175.368 174.700 -0.501 0.000 1.036 238 T CA 1.312 63.170 62.100 -0.402 0.000 1.148 238 T CB -0.372 68.217 68.868 -0.464 0.000 0.863 238 T HN 0.510 nan 8.240 nan 0.000 0.436 239 H N 0.603 119.538 119.070 -0.224 0.000 2.524 239 H HA 0.385 4.956 4.556 0.025 0.000 0.297 239 H C 1.434 176.552 175.328 -0.350 0.000 1.115 239 H CA -0.265 55.557 56.048 -0.377 0.000 1.027 239 H CB -0.323 29.147 29.762 -0.486 0.000 1.591 239 H HN 0.286 nan 8.280 nan 0.000 0.543 240 L N 0.425 121.547 121.223 -0.168 0.000 2.017 240 L HA -0.186 4.169 4.340 0.025 0.000 0.208 240 L C 2.487 179.265 176.870 -0.152 0.000 1.073 240 L CA 1.689 56.447 54.840 -0.137 0.000 0.745 240 L CB -0.269 41.720 42.059 -0.117 0.000 0.894 240 L HN 0.295 nan 8.230 nan 0.000 0.432 241 S N -0.419 115.180 115.700 -0.169 0.000 2.406 241 S HA -0.073 4.412 4.470 0.025 0.000 0.228 241 S C 2.082 176.552 174.600 -0.215 0.000 1.020 241 S CA 0.747 58.851 58.200 -0.159 0.000 0.965 241 S CB -0.948 62.172 63.200 -0.134 0.000 0.798 241 S HN 0.422 nan 8.310 nan 0.000 0.488 242 G N 2.165 110.737 108.800 -0.380 0.000 2.418 242 G HA2 -0.071 3.905 3.960 0.025 0.000 0.217 242 G HA3 -0.071 3.905 3.960 0.025 0.000 0.217 242 G C 1.387 176.041 174.900 -0.410 0.000 1.158 242 G CA 0.964 45.670 45.100 -0.657 0.000 0.771 242 G HN 0.558 nan 8.290 nan 0.000 0.545 243 I N 0.061 120.436 120.570 -0.325 0.000 2.226 243 I HA -0.111 4.074 4.170 0.025 0.000 0.245 243 I C 2.540 178.634 176.117 -0.039 0.000 1.100 243 I CA 0.474 61.741 61.300 -0.055 0.000 1.374 243 I CB -0.212 37.776 38.000 -0.020 0.000 1.057 243 I HN 0.140 nan 8.210 nan 0.000 0.413 244 L N 1.172 122.349 121.223 -0.076 0.000 2.127 244 L HA -0.189 4.167 4.340 0.025 0.000 0.211 244 L C 2.451 179.295 176.870 -0.044 0.000 1.089 244 L CA 2.063 56.870 54.840 -0.056 0.000 0.757 244 L CB -0.663 41.355 42.059 -0.068 0.000 0.899 244 L HN 0.214 nan 8.230 nan 0.000 0.434 245 A N -1.184 121.603 122.820 -0.054 0.000 2.066 245 A HA 0.083 4.418 4.320 0.025 0.000 0.218 245 A C 2.181 179.761 177.584 -0.007 0.000 1.157 245 A CA 1.121 53.136 52.037 -0.037 0.000 0.670 245 A CB -1.025 17.946 19.000 -0.049 0.000 0.804 245 A HN 0.504 nan 8.150 nan 0.000 0.453 246 G N -0.285 108.526 108.800 0.018 0.000 2.838 246 G HA2 0.348 4.323 3.960 0.025 0.000 0.210 246 G HA3 0.348 4.323 3.960 0.025 0.000 0.210 246 G C 0.672 175.586 174.900 0.023 0.000 1.153 246 G CA 0.452 45.575 45.100 0.038 0.000 0.778 246 G HN 0.631 nan 8.290 nan 0.000 0.539 247 I N -1.341 119.235 120.570 0.011 0.000 2.566 247 I HA 0.558 4.743 4.170 0.025 0.000 0.303 247 I C -2.464 173.653 176.117 0.001 0.000 0.983 247 I CA -2.687 58.617 61.300 0.007 0.000 1.235 247 I CB 1.075 39.077 38.000 0.004 0.000 1.386 247 I HN -0.271 nan 8.210 nan 0.000 0.494 248 P HA 0.109 nan 4.420 nan 0.000 0.267 248 P C -2.132 175.164 177.300 -0.006 0.000 1.201 248 P CA -0.705 62.394 63.100 -0.001 0.000 0.775 248 P CB -0.193 31.508 31.700 0.001 0.000 0.854 249 P HA -0.147 nan 4.420 nan 0.000 0.218 249 P C 0.741 178.034 177.300 -0.011 0.000 1.148 249 P CA 1.398 64.491 63.100 -0.011 0.000 0.822 249 P CB 0.081 31.775 31.700 -0.011 0.000 0.784 250 E N -1.132 119.063 120.200 -0.008 0.000 2.481 250 E HA 0.055 4.421 4.350 0.025 0.000 0.195 250 E C 1.014 177.610 176.600 -0.007 0.000 1.047 250 E CA 0.336 56.731 56.400 -0.007 0.000 0.867 250 E CB -0.392 29.305 29.700 -0.005 0.000 0.858 250 E HN 0.400 nan 8.360 nan 0.000 0.513 251 M N -0.224 119.371 119.600 -0.007 0.000 2.591 251 M HA 0.536 5.032 4.480 0.025 0.000 0.306 251 M C -1.224 175.070 176.300 -0.011 0.000 1.190 251 M CA -1.084 54.211 55.300 -0.008 0.000 0.889 251 M CB 2.323 34.920 32.600 -0.004 0.000 1.728 251 M HN -0.241 nan 8.290 nan 0.000 0.458 252 D N 1.993 122.385 120.400 -0.013 0.000 2.689 252 D HA 0.373 5.029 4.640 0.025 0.000 0.255 252 D C 0.656 176.946 176.300 -0.017 0.000 1.113 252 D CA -0.807 53.182 54.000 -0.018 0.000 1.115 252 D CB 0.591 41.379 40.800 -0.020 0.000 1.334 252 D HN 0.784 nan 8.370 nan 0.000 0.621 253 L N 0.034 121.243 121.223 -0.023 0.000 2.349 253 L HA -0.135 4.220 4.340 0.025 0.000 0.220 253 L C 2.111 178.970 176.870 -0.017 0.000 1.130 253 L CA 1.471 56.298 54.840 -0.023 0.000 0.791 253 L CB -0.659 41.380 42.059 -0.033 0.000 0.918 253 L HN 0.448 nan 8.230 nan 0.000 0.444 254 S N -1.444 114.247 115.700 -0.015 0.000 2.555 254 S HA -0.136 4.349 4.470 0.025 0.000 0.230 254 S C 1.668 176.264 174.600 -0.007 0.000 0.978 254 S CA 0.480 58.673 58.200 -0.011 0.000 0.934 254 S CB 0.034 63.227 63.200 -0.012 0.000 0.766 254 S HN 0.394 nan 8.310 nan 0.000 0.533 255 Q N 0.873 120.670 119.800 -0.006 0.000 2.352 255 Q HA 0.508 4.863 4.340 0.025 0.000 0.212 255 Q C 0.504 176.504 176.000 0.001 0.000 0.888 255 Q CA 0.522 56.324 55.803 -0.002 0.000 0.934 255 Q CB 0.513 29.251 28.738 -0.001 0.000 1.093 255 Q HN 0.654 nan 8.270 nan 0.000 0.523 256 A N 1.115 123.934 122.820 -0.002 0.000 2.310 256 A HA 0.265 4.600 4.320 0.025 0.000 0.300 256 A C -0.430 177.154 177.584 0.001 0.000 1.269 256 A CA -0.324 51.714 52.037 0.001 0.000 0.909 256 A CB 0.133 19.133 19.000 0.000 0.000 1.144 256 A HN 0.201 nan 8.150 nan 0.000 0.540 257 Q N 2.335 122.136 119.800 0.002 0.000 2.293 257 Q HA 0.438 4.793 4.340 0.025 0.000 0.251 257 Q C -0.765 175.232 176.000 -0.006 0.000 0.930 257 Q CA -0.303 55.501 55.803 0.000 0.000 0.893 257 Q CB 0.611 29.350 28.738 0.002 0.000 1.215 257 Q HN 0.717 nan 8.270 nan 0.000 0.425 258 I N 5.948 126.518 120.570 0.001 0.000 2.416 258 I HA 0.195 4.380 4.170 0.025 0.000 0.288 258 I C -1.970 174.135 176.117 -0.019 0.000 1.051 258 I CA -2.106 59.197 61.300 0.005 0.000 1.375 258 I CB 0.853 38.870 38.000 0.029 0.000 1.407 258 I HN 0.493 nan 8.210 nan 0.000 0.516 259 P HA 0.138 nan 4.420 nan 0.000 0.276 259 P C 0.310 177.582 177.300 -0.048 0.000 1.235 259 P CA -0.201 62.716 63.100 -0.304 0.000 0.772 259 P CB 0.717 31.770 31.700 -1.078 0.000 0.871 260 T N -1.099 113.491 114.554 0.059 0.000 3.058 260 T HA 0.199 4.565 4.350 0.025 0.000 0.278 260 T C 0.306 175.163 174.700 0.262 0.000 0.974 260 T CA -0.269 62.002 62.100 0.285 0.000 0.893 260 T CB 0.097 69.143 68.868 0.297 0.000 1.138 260 T HN 0.213 nan 8.240 nan 0.000 0.529 261 K N 0.758 121.242 120.400 0.139 0.000 2.235 261 K HA 0.650 4.985 4.320 0.025 0.000 0.266 261 K C -0.199 176.488 176.600 0.145 0.000 0.980 261 K CA -0.296 56.096 56.287 0.175 0.000 0.849 261 K CB 1.162 33.757 32.500 0.158 0.000 1.098 261 K HN 0.429 nan 8.250 nan 0.000 0.445 262 G N 2.145 110.964 108.800 0.031 0.000 2.327 262 G HA2 0.123 4.098 3.960 0.025 0.000 0.291 262 G HA3 0.123 4.098 3.960 0.025 0.000 0.291 262 G C -1.851 172.753 174.900 -0.494 0.000 1.290 262 G CA -0.783 44.200 45.100 -0.196 0.000 0.857 262 G HN 0.568 nan 8.290 nan 0.000 0.520 263 N N -0.453 117.604 118.700 -1.072 0.000 2.610 263 N HA 0.532 5.287 4.740 0.025 0.000 0.264 263 N C -1.355 173.176 175.510 -1.632 0.000 1.348 263 N CA -0.549 51.772 53.050 -1.216 0.000 0.819 263 N CB 2.572 40.381 38.487 -1.130 0.000 1.521 263 N HN 0.711 nan 8.380 nan 0.000 0.497 264 Q N 0.812 119.996 119.800 -1.026 0.000 2.375 264 Q HA 0.505 4.860 4.340 0.025 0.000 0.271 264 Q C -1.777 173.986 176.000 -0.395 0.000 1.074 264 Q CA -0.670 54.680 55.803 -0.755 0.000 0.808 264 Q CB 2.062 30.546 28.738 -0.424 0.000 1.327 264 Q HN 0.538 nan 8.270 nan 0.000 0.441 265 F N 3.050 122.769 119.950 -0.384 0.000 2.507 265 F HA 0.563 5.105 4.527 0.025 0.000 0.325 265 F C -1.343 174.366 175.800 -0.152 0.000 1.116 265 F CA -0.782 57.091 58.000 -0.211 0.000 0.930 265 F CB 1.387 40.180 39.000 -0.344 0.000 1.146 265 F HN 0.508 nan 8.300 nan 0.000 0.447 266 R N 5.184 125.174 120.500 -0.849 0.000 2.343 266 R HA 0.739 5.094 4.340 0.025 0.000 0.320 266 R C -0.814 174.818 176.300 -1.113 0.000 0.956 266 R CA -0.741 54.850 56.100 -0.848 0.000 0.836 266 R CB 1.245 31.312 30.300 -0.389 0.000 1.151 266 R HN 0.936 nan 8.270 nan 0.000 0.450 267 A N 3.454 125.669 122.820 -1.008 0.000 2.511 267 A HA 0.267 4.602 4.320 0.025 0.000 0.242 267 A C 1.324 178.818 177.584 -0.149 0.000 1.069 267 A CA 0.566 52.347 52.037 -0.426 0.000 0.763 267 A CB 0.490 19.444 19.000 -0.078 0.000 1.001 267 A HN 1.037 nan 8.150 nan 0.000 0.498 268 A N 2.146 125.012 122.820 0.077 0.000 1.917 268 A HA -0.012 4.324 4.320 0.025 0.000 0.219 268 A C 0.677 178.358 177.584 0.161 0.000 1.182 268 A CA 1.802 53.911 52.037 0.120 0.000 0.633 268 A CB -0.296 18.815 19.000 0.185 0.000 0.819 268 A HN 1.305 nan 8.150 nan 0.000 0.448 269 W N -3.365 117.902 121.300 -0.056 0.000 3.256 269 W HA 0.456 5.132 4.660 0.026 0.000 0.324 269 W C 0.471 176.783 176.519 -0.345 0.000 1.196 269 W CA 0.180 57.451 57.345 -0.124 0.000 1.206 269 W CB 1.186 30.626 29.460 -0.032 0.000 1.385 269 W HN 0.811 nan 8.180 nan 0.000 0.522 270 G N 1.697 109.524 108.800 -1.621 0.000 2.284 270 G HA2 0.163 4.138 3.960 0.025 0.000 0.201 270 G HA3 0.163 4.138 3.960 0.025 0.000 0.201 270 G C 0.976 174.565 174.900 -2.184 0.000 0.998 270 G CA 0.504 44.152 45.100 -2.419 0.000 0.651 270 G HN 2.177 nan 8.290 nan 0.000 0.489 271 G N 0.084 108.101 108.800 -1.306 0.000 2.147 271 G HA2 -0.234 3.741 3.960 0.025 0.000 0.244 271 G HA3 -0.234 3.741 3.960 0.025 0.000 0.244 271 G C 0.254 174.834 174.900 -0.534 0.000 1.005 271 G CA 0.883 45.486 45.100 -0.828 0.000 0.713 271 G HN 1.338 nan 8.290 nan 0.000 0.515 272 H N 0.121 119.032 119.070 -0.264 0.000 2.607 272 H HA 0.629 5.200 4.556 0.025 0.000 0.367 272 H C 0.796 176.027 175.328 -0.161 0.000 1.181 272 H CA 0.524 56.519 56.048 -0.089 0.000 1.402 272 H CB 1.457 31.226 29.762 0.012 0.000 1.474 272 H HN 0.838 nan 8.280 nan 0.000 0.596 273 G N -0.614 108.228 108.800 0.070 0.000 2.703 273 G HA2 0.404 4.380 3.960 0.025 0.000 0.294 273 G HA3 0.404 4.380 3.960 0.025 0.000 0.294 273 G C -1.319 173.613 174.900 0.053 0.000 1.451 273 G CA -0.416 44.656 45.100 -0.047 0.000 0.869 273 G HN 0.595 nan 8.290 nan 0.000 0.516 274 S N -1.363 114.367 115.700 0.050 0.000 2.588 274 S HA 0.918 5.403 4.470 0.025 0.000 0.275 274 S C -0.111 174.329 174.600 -0.267 0.000 1.130 274 S CA 0.068 58.212 58.200 -0.092 0.000 0.855 274 S CB 1.914 65.105 63.200 -0.016 0.000 1.116 274 S HN 1.724 nan 8.310 nan 0.000 0.472 275 G N 1.242 109.599 108.800 -0.738 0.000 2.659 275 G HA2 0.772 4.747 3.960 0.025 0.000 0.296 275 G HA3 0.772 4.747 3.960 0.025 0.000 0.296 275 G C -1.844 172.826 174.900 -0.384 0.000 1.369 275 G CA -0.661 43.979 45.100 -0.767 0.000 0.937 275 G HN 0.903 nan 8.290 nan 0.000 0.485 276 W N 0.013 121.019 121.300 -0.491 0.000 3.153 276 W HA 0.669 5.344 4.660 0.025 0.000 0.316 276 W C -2.073 174.226 176.519 -0.367 0.000 1.255 276 W CA -1.924 55.184 57.345 -0.396 0.000 1.192 276 W CB 0.772 30.079 29.460 -0.255 0.000 1.400 276 W HN 0.548 nan 8.180 nan 0.000 0.568 277 Y N 1.392 121.752 120.300 0.100 0.000 2.310 277 Y HA 0.595 5.160 4.550 0.025 0.000 0.326 277 Y C 0.294 176.328 175.900 0.224 0.000 1.151 277 Y CA -1.296 56.834 58.100 0.050 0.000 1.195 277 Y CB 1.706 40.207 38.460 0.068 0.000 1.210 277 Y HN 0.204 nan 8.280 nan 0.000 0.483 278 V N 2.642 122.779 119.914 0.373 0.000 2.513 278 V HA 0.153 4.288 4.120 0.025 0.000 0.299 278 V C -0.457 175.798 176.094 0.268 0.000 1.035 278 V CA -0.997 61.527 62.300 0.373 0.000 0.889 278 V CB 1.492 33.564 31.823 0.416 0.000 0.988 278 V HN 0.894 nan 8.190 nan 0.000 0.440 279 D N 2.913 123.458 120.400 0.242 0.000 2.708 279 D HA -0.174 4.482 4.640 0.025 0.000 0.236 279 D C 0.275 176.657 176.300 0.137 0.000 1.146 279 D CA 1.065 55.169 54.000 0.174 0.000 0.662 279 D CB -0.460 40.430 40.800 0.150 0.000 1.059 279 D HN 0.797 nan 8.370 nan 0.000 0.428 280 E N -0.559 119.732 120.200 0.153 0.000 3.786 280 E HA 0.184 4.550 4.350 0.025 0.000 0.215 280 E C -1.607 175.060 176.600 0.111 0.000 1.188 280 E CA -1.164 55.289 56.400 0.088 0.000 1.248 280 E CB 0.847 30.551 29.700 0.007 0.000 1.260 280 E HN 0.035 nan 8.360 nan 0.000 0.426 281 P HA -0.096 nan 4.420 nan 0.000 0.220 281 P C 1.369 178.721 177.300 0.088 0.000 1.148 281 P CA 0.854 64.026 63.100 0.119 0.000 0.803 281 P CB 0.356 32.121 31.700 0.109 0.000 0.782 282 G N 1.051 109.888 108.800 0.061 0.000 2.450 282 G HA2 -0.264 3.711 3.960 0.025 0.000 0.220 282 G HA3 -0.264 3.711 3.960 0.025 0.000 0.220 282 G C 1.775 176.705 174.900 0.050 0.000 1.130 282 G CA 1.325 46.451 45.100 0.043 0.000 0.760 282 G HN 0.464 nan 8.290 nan 0.000 0.557 283 S N 0.094 115.835 115.700 0.067 0.000 2.406 283 S HA 0.043 4.528 4.470 0.025 0.000 0.228 283 S C 2.198 176.879 174.600 0.134 0.000 1.020 283 S CA 1.009 59.276 58.200 0.111 0.000 0.965 283 S CB -0.214 63.072 63.200 0.143 0.000 0.798 283 S HN 0.182 nan 8.310 nan 0.000 0.488 284 L N 1.128 122.432 121.223 0.134 0.000 2.072 284 L HA 0.216 4.571 4.340 0.025 0.000 0.205 284 L C 2.203 179.067 176.870 -0.011 0.000 1.079 284 L CA 1.294 56.196 54.840 0.103 0.000 0.752 284 L CB -0.954 41.165 42.059 0.100 0.000 0.906 284 L HN 0.386 nan 8.230 nan 0.000 0.436 285 L N 0.147 121.373 121.223 0.004 0.000 2.012 285 L HA -0.128 4.228 4.340 0.025 0.000 0.210 285 L C 2.483 179.321 176.870 -0.054 0.000 1.073 285 L CA 2.218 57.041 54.840 -0.029 0.000 0.748 285 L CB -1.170 40.892 42.059 0.006 0.000 0.891 285 L HN 0.269 nan 8.230 nan 0.000 0.431 286 A N -1.426 121.383 122.820 -0.017 0.000 1.972 286 A HA -0.104 4.232 4.320 0.025 0.000 0.219 286 A C 2.161 179.719 177.584 -0.043 0.000 1.169 286 A CA 2.012 54.050 52.037 0.001 0.000 0.635 286 A CB -0.841 18.191 19.000 0.053 0.000 0.810 286 A HN 0.357 nan 8.150 nan 0.000 0.446 287 V N -1.271 118.547 119.914 -0.160 0.000 2.426 287 V HA -0.031 4.104 4.120 0.025 0.000 0.242 287 V C 2.127 177.960 176.094 -0.435 0.000 1.036 287 V CA 1.437 63.495 62.300 -0.403 0.000 1.044 287 V CB -0.342 31.002 31.823 -0.798 0.000 0.688 287 V HN 0.465 nan 8.190 nan 0.000 0.462 288 M N -0.456 118.869 119.600 -0.458 0.000 2.333 288 M HA 0.389 4.884 4.480 0.025 0.000 0.257 288 M C 0.957 176.710 176.300 -0.912 0.000 1.078 288 M CA 0.784 55.681 55.300 -0.672 0.000 1.005 288 M CB -0.021 32.318 32.600 -0.435 0.000 1.444 288 M HN 0.507 nan 8.290 nan 0.000 0.496 289 G N 1.978 110.461 108.800 -0.528 0.000 2.795 289 G HA2 -0.165 3.810 3.960 0.025 0.000 0.664 289 G HA3 -0.165 3.810 3.960 0.025 0.000 0.664 289 G C -2.279 172.516 174.900 -0.175 0.000 1.381 289 G CA -0.509 44.406 45.100 -0.308 0.000 0.853 289 G HN 0.130 nan 8.290 nan 0.000 0.545 290 P HA -0.005 nan 4.420 nan 0.000 0.220 290 P C 1.517 178.814 177.300 -0.005 0.000 1.152 290 P CA 1.456 64.544 63.100 -0.021 0.000 0.812 290 P CB 0.064 31.767 31.700 0.004 0.000 0.792 291 K N -0.288 120.100 120.400 -0.020 0.000 2.097 291 K HA -0.017 4.318 4.320 0.025 0.000 0.205 291 K C 2.071 178.684 176.600 0.022 0.000 1.050 291 K CA 0.954 57.247 56.287 0.011 0.000 0.938 291 K CB -0.487 32.016 32.500 0.005 0.000 0.718 291 K HN -0.007 nan 8.250 nan 0.000 0.442 292 V N 1.108 120.969 119.914 -0.088 0.000 2.379 292 V HA -0.203 3.932 4.120 0.025 0.000 0.245 292 V C 2.091 178.256 176.094 0.118 0.000 1.044 292 V CA 1.933 64.173 62.300 -0.099 0.000 1.036 292 V CB -0.569 30.979 31.823 -0.458 0.000 0.664 292 V HN 0.354 nan 8.190 nan 0.000 0.453 293 T N -0.564 114.022 114.554 0.054 0.000 2.665 293 T HA -0.330 4.035 4.350 0.025 0.000 0.268 293 T C 1.957 176.777 174.700 0.201 0.000 1.035 293 T CA 2.105 64.284 62.100 0.132 0.000 1.151 293 T CB -0.250 68.658 68.868 0.066 0.000 0.862 293 T HN 0.369 nan 8.240 nan 0.000 0.438 294 Q N -0.415 119.479 119.800 0.158 0.000 2.119 294 Q HA -0.028 4.327 4.340 0.025 0.000 0.201 294 Q C 1.873 177.987 176.000 0.190 0.000 0.972 294 Q CA 1.180 57.072 55.803 0.148 0.000 0.847 294 Q CB -0.421 28.384 28.738 0.112 0.000 0.903 294 Q HN 0.715 nan 8.270 nan 0.000 0.433 295 Y N -1.114 119.265 120.300 0.131 0.000 2.181 295 Y HA -0.238 4.328 4.550 0.026 0.000 0.288 295 Y C 1.850 177.876 175.900 0.211 0.000 1.146 295 Y CA 1.781 59.977 58.100 0.161 0.000 1.164 295 Y CB -0.312 38.267 38.460 0.197 0.000 0.982 295 Y HN 0.342 nan 8.280 nan 0.000 0.515 296 W N 0.820 122.209 121.300 0.148 0.000 2.467 296 W HA -0.133 4.542 4.660 0.026 0.000 0.275 296 W C 1.531 178.054 176.519 0.007 0.000 1.239 296 W CA 2.303 59.699 57.345 0.085 0.000 1.266 296 W CB -0.072 29.496 29.460 0.180 0.000 1.112 296 W HN 0.339 nan 8.180 nan 0.000 0.576 297 T N -3.248 111.394 114.554 0.145 0.000 2.955 297 T HA 0.160 4.525 4.350 0.025 0.000 0.251 297 T C 0.287 174.988 174.700 0.001 0.000 1.002 297 T CA 0.054 62.198 62.100 0.073 0.000 0.970 297 T CB 0.655 69.626 68.868 0.172 0.000 1.091 297 T HN -0.223 nan 8.240 nan 0.000 0.495 298 E N 0.494 120.692 120.200 -0.003 0.000 2.392 298 E HA 0.617 4.982 4.350 0.025 0.000 0.269 298 E C 0.361 176.935 176.600 -0.044 0.000 0.924 298 E CA -0.137 56.254 56.400 -0.014 0.000 0.784 298 E CB 1.772 31.486 29.700 0.023 0.000 1.292 298 E HN 0.495 nan 8.360 nan 0.000 0.447 299 G N 1.292 110.069 108.800 -0.037 0.000 2.725 299 G HA2 -0.193 3.782 3.960 0.025 0.000 0.220 299 G HA3 -0.193 3.782 3.960 0.025 0.000 0.220 299 G C -2.147 172.711 174.900 -0.070 0.000 1.357 299 G CA -0.329 44.749 45.100 -0.036 0.000 0.866 299 G HN 0.419 nan 8.290 nan 0.000 0.548 300 P HA 0.000 nan 4.420 nan 0.000 0.215 300 P C 2.270 179.506 177.300 -0.107 0.000 1.157 300 P CA 3.131 66.195 63.100 -0.061 0.000 0.868 300 P CB -0.141 31.543 31.700 -0.027 0.000 0.788 301 A N -0.253 122.474 122.820 -0.155 0.000 1.930 301 A HA -0.036 4.299 4.320 0.025 0.000 0.217 301 A C 2.296 179.682 177.584 -0.330 0.000 1.175 301 A CA 1.920 53.808 52.037 -0.249 0.000 0.627 301 A CB -1.511 17.251 19.000 -0.396 0.000 0.815 301 A HN 0.198 nan 8.150 nan 0.000 0.443 302 A N -0.358 122.256 122.820 -0.344 0.000 1.968 302 A HA -0.067 4.268 4.320 0.025 0.000 0.217 302 A C 1.885 179.330 177.584 -0.233 0.000 1.169 302 A CA 1.430 53.267 52.037 -0.333 0.000 0.638 302 A CB -0.371 18.461 19.000 -0.280 0.000 0.812 302 A HN 0.599 nan 8.150 nan 0.000 0.446 303 E N -0.778 119.322 120.200 -0.166 0.000 2.107 303 E HA -0.128 4.237 4.350 0.025 0.000 0.191 303 E C 1.866 178.395 176.600 -0.117 0.000 0.982 303 E CA 0.947 57.274 56.400 -0.121 0.000 0.809 303 E CB -0.147 29.502 29.700 -0.085 0.000 0.756 303 E HN 0.489 nan 8.360 nan 0.000 0.459 304 L N 0.816 121.964 121.223 -0.124 0.000 2.056 304 L HA -0.065 4.290 4.340 0.025 0.000 0.207 304 L C 2.166 178.962 176.870 -0.123 0.000 1.078 304 L CA 1.822 56.598 54.840 -0.106 0.000 0.749 304 L CB -0.565 41.439 42.059 -0.092 0.000 0.901 304 L HN 0.023 nan 8.230 nan 0.000 0.433 305 A N -0.857 121.858 122.820 -0.175 0.000 1.908 305 A HA -0.281 4.054 4.320 0.025 0.000 0.218 305 A C 2.334 179.810 177.584 -0.180 0.000 1.181 305 A CA 1.881 53.797 52.037 -0.201 0.000 0.627 305 A CB -0.749 18.062 19.000 -0.315 0.000 0.818 305 A HN 0.608 nan 8.150 nan 0.000 0.445 306 E N -0.447 119.647 120.200 -0.177 0.000 2.110 306 E HA -0.256 4.109 4.350 0.025 0.000 0.193 306 E C 2.182 178.718 176.600 -0.107 0.000 0.988 306 E CA 1.398 57.710 56.400 -0.146 0.000 0.804 306 E CB -0.131 29.490 29.700 -0.131 0.000 0.745 306 E HN 0.785 nan 8.360 nan 0.000 0.458 307 Q N -0.127 119.620 119.800 -0.088 0.000 2.046 307 Q HA -0.134 4.221 4.340 0.025 0.000 0.200 307 Q C 2.323 178.302 176.000 -0.035 0.000 0.975 307 Q CA 1.411 57.179 55.803 -0.058 0.000 0.836 307 Q CB -0.048 28.658 28.738 -0.054 0.000 0.896 307 Q HN 0.179 nan 8.270 nan 0.000 0.428 308 R N 0.151 120.626 120.500 -0.041 0.000 2.092 308 R HA -0.053 4.302 4.340 0.025 0.000 0.231 308 R C 1.766 178.104 176.300 0.063 0.000 1.119 308 R CA 0.899 56.999 56.100 -0.001 0.000 0.970 308 R CB -0.086 30.195 30.300 -0.031 0.000 0.864 308 R HN 0.196 nan 8.270 nan 0.000 0.440 309 L N -0.064 121.128 121.223 -0.052 0.000 2.611 309 L HA 0.151 4.506 4.340 0.025 0.000 0.229 309 L C 1.999 178.720 176.870 -0.248 0.000 1.137 309 L CA -0.175 54.561 54.840 -0.173 0.000 0.901 309 L CB 0.355 42.292 42.059 -0.203 0.000 1.098 309 L HN 0.277 nan 8.230 nan 0.000 0.456 310 G N -0.185 108.547 108.800 -0.114 0.000 2.432 310 G HA2 -0.277 3.698 3.960 0.025 0.000 0.219 310 G HA3 -0.277 3.698 3.960 0.025 0.000 0.219 310 G C 1.449 176.283 174.900 -0.111 0.000 1.135 310 G CA 0.771 45.807 45.100 -0.106 0.000 0.767 310 G HN 0.634 nan 8.290 nan 0.000 0.550 311 H N 0.680 119.698 119.070 -0.088 0.000 2.545 311 H HA -0.057 4.514 4.556 0.025 0.000 0.282 311 H C 2.013 177.288 175.328 -0.088 0.000 1.020 311 H CA 1.644 57.645 56.048 -0.077 0.000 1.243 311 H CB -0.775 28.947 29.762 -0.067 0.000 1.377 311 H HN 0.432 nan 8.280 nan 0.000 0.581 312 T N -3.914 110.314 114.554 -0.543 0.000 3.057 312 T HA 0.295 4.660 4.350 0.025 0.000 0.254 312 T C 1.848 176.392 174.700 -0.259 0.000 1.094 312 T CA 0.779 62.633 62.100 -0.410 0.000 1.088 312 T CB -0.165 68.390 68.868 -0.523 0.000 0.934 312 T HN 0.577 nan 8.240 nan 0.000 0.497 313 G N 1.551 110.218 108.800 -0.222 0.000 2.199 313 G HA2 -0.252 3.723 3.960 0.025 0.000 0.254 313 G HA3 -0.252 3.723 3.960 0.025 0.000 0.254 313 G C 0.108 174.872 174.900 -0.226 0.000 0.982 313 G CA 0.215 45.208 45.100 -0.178 0.000 0.632 313 G HN 0.585 nan 8.290 nan 0.000 0.529 314 M N 2.072 121.514 119.600 -0.263 0.000 2.217 314 M HA 0.305 4.801 4.480 0.025 0.000 0.354 314 M C -1.878 174.301 176.300 -0.202 0.000 1.225 314 M CA -1.267 53.865 55.300 -0.281 0.000 1.137 314 M CB 0.603 33.069 32.600 -0.223 0.000 1.576 314 M HN -0.026 nan 8.290 nan 0.000 0.461 315 P HA 0.075 nan 4.420 nan 0.000 0.238 315 P C 0.833 178.133 177.300 -0.000 0.000 1.794 315 P CA -0.217 62.843 63.100 -0.067 0.000 1.088 315 P CB -0.379 31.306 31.700 -0.025 0.000 1.923 316 V N 1.582 121.452 119.914 -0.073 0.000 2.490 316 V HA -0.232 3.903 4.120 0.025 0.000 0.250 316 V C 2.132 178.177 176.094 -0.081 0.000 1.061 316 V CA 1.175 63.420 62.300 -0.092 0.000 1.064 316 V CB -1.279 30.421 31.823 -0.205 0.000 0.670 316 V HN 0.232 nan 8.190 nan 0.000 0.461 317 R N 0.445 120.887 120.500 -0.097 0.000 2.189 317 R HA 0.038 4.393 4.340 0.025 0.000 0.223 317 R C 2.218 178.580 176.300 0.105 0.000 1.092 317 R CA 1.234 57.289 56.100 -0.075 0.000 0.989 317 R CB -0.226 30.027 30.300 -0.078 0.000 0.876 317 R HN 0.533 nan 8.270 nan 0.000 0.457 318 R N -0.494 120.094 120.500 0.147 0.000 2.362 318 R HA 0.237 4.592 4.340 0.025 0.000 0.227 318 R C 0.195 176.684 176.300 0.314 0.000 0.905 318 R CA -0.018 56.215 56.100 0.221 0.000 1.067 318 R CB 0.450 30.867 30.300 0.195 0.000 1.078 318 R HN 0.011 nan 8.270 nan 0.000 0.516 319 M N 1.863 121.665 119.600 0.336 0.000 2.063 319 M HA 0.217 4.712 4.480 0.025 0.000 0.348 319 M C -0.617 175.932 176.300 0.415 0.000 1.180 319 M CA -0.575 54.940 55.300 0.357 0.000 1.059 319 M CB 1.559 34.248 32.600 0.149 0.000 1.544 319 M HN -0.153 nan 8.290 nan 0.000 0.447 320 V N -0.130 119.985 119.914 0.335 0.000 3.040 320 V HA 0.985 5.120 4.120 0.025 0.000 0.312 320 V C 0.552 176.729 176.094 0.140 0.000 1.115 320 V CA -0.300 62.114 62.300 0.191 0.000 0.998 320 V CB 1.395 33.352 31.823 0.222 0.000 1.042 320 V HN 1.009 nan 8.190 nan 0.000 0.433 321 G N 0.652 109.429 108.800 -0.037 0.000 2.198 321 G HA2 -0.284 3.691 3.960 0.025 0.000 0.260 321 G HA3 -0.284 3.691 3.960 0.025 0.000 0.260 321 G C 0.207 174.962 174.900 -0.242 0.000 1.025 321 G CA 0.820 45.871 45.100 -0.081 0.000 0.769 321 G HN 1.306 nan 8.290 nan 0.000 0.507 322 Q N 0.256 119.887 119.800 -0.281 0.000 2.330 322 Q HA 0.419 4.774 4.340 0.025 0.000 0.279 322 Q C 0.615 176.526 176.000 -0.148 0.000 1.024 322 Q CA 0.137 55.857 55.803 -0.138 0.000 0.900 322 Q CB 0.232 28.938 28.738 -0.053 0.000 1.221 322 Q HN 0.862 nan 8.270 nan 0.000 0.396 323 H N 2.181 121.203 119.070 -0.079 0.000 2.622 323 H HA 0.738 5.309 4.556 0.026 0.000 0.363 323 H C -1.136 174.180 175.328 -0.021 0.000 1.151 323 H CA -1.130 54.889 56.048 -0.049 0.000 1.184 323 H CB 1.493 31.207 29.762 -0.081 0.000 1.643 323 H HN 0.612 nan 8.280 nan 0.000 0.531 324 M N 1.947 121.533 119.600 -0.023 0.000 2.413 324 M HA 0.425 4.920 4.480 0.025 0.000 0.287 324 M C -1.819 174.321 176.300 -0.267 0.000 1.186 324 M CA -0.216 54.938 55.300 -0.244 0.000 0.927 324 M CB 2.533 34.820 32.600 -0.522 0.000 1.715 324 M HN 0.861 nan 8.290 nan 0.000 0.478 325 T N 4.882 119.404 114.554 -0.054 0.000 2.809 325 T HA 0.540 4.905 4.350 0.025 0.000 0.284 325 T C -0.694 174.103 174.700 0.162 0.000 0.992 325 T CA -0.502 61.640 62.100 0.070 0.000 0.957 325 T CB 1.007 70.010 68.868 0.224 0.000 0.942 325 T HN 0.426 nan 8.240 nan 0.000 0.439 326 I N 4.113 124.820 120.570 0.229 0.000 2.291 326 I HA 0.250 4.435 4.170 0.025 0.000 0.292 326 I C 0.307 176.752 176.117 0.548 0.000 1.064 326 I CA -1.065 60.480 61.300 0.409 0.000 1.269 326 I CB -0.367 37.849 38.000 0.360 0.000 1.418 326 I HN 0.643 nan 8.210 nan 0.000 0.485 327 F N 10.353 130.597 119.950 0.490 0.000 2.607 327 F HA 0.107 4.650 4.527 0.027 0.000 0.374 327 F C -1.296 174.746 175.800 0.404 0.000 1.104 327 F CA -0.551 57.615 58.000 0.276 0.000 1.296 327 F CB 0.686 39.660 39.000 -0.042 0.000 1.085 327 F HN 0.382 nan 8.300 nan 0.000 0.584 328 P HA 0.015 nan 4.420 nan 0.000 0.218 328 P C 0.366 177.591 177.300 -0.126 0.000 1.151 328 P CA 1.273 63.767 63.100 -1.009 0.000 0.850 328 P CB 0.197 31.060 31.700 -1.395 0.000 0.801 329 T N -4.388 110.199 114.554 0.054 0.000 3.339 329 T HA 0.264 4.629 4.350 0.025 0.000 0.292 329 T C -0.056 174.782 174.700 0.231 0.000 1.012 329 T CA -0.464 61.817 62.100 0.301 0.000 0.937 329 T CB -1.473 67.541 68.868 0.244 0.000 1.164 329 T HN 0.028 nan 8.240 nan 0.000 0.509 330 C N 2.220 121.671 119.300 0.252 0.000 2.251 330 C HA 0.809 5.284 4.460 0.025 0.000 0.323 330 C C -0.233 174.883 174.990 0.210 0.000 1.241 330 C CA -0.050 59.102 59.018 0.222 0.000 1.601 330 C CB -0.717 27.280 27.740 0.428 0.000 2.251 330 C HN 0.594 nan 8.230 nan 0.000 0.488 331 S N 4.613 120.335 115.700 0.037 0.000 2.548 331 S HA 0.946 5.431 4.470 0.025 0.000 0.286 331 S C -0.984 173.604 174.600 -0.020 0.000 1.098 331 S CA -0.380 57.789 58.200 -0.051 0.000 0.930 331 S CB 1.359 64.537 63.200 -0.036 0.000 1.070 331 S HN 0.830 nan 8.310 nan 0.000 0.480 332 F N -0.413 119.599 119.950 0.102 0.000 2.713 332 F HA 0.699 5.241 4.527 0.025 0.000 0.311 332 F C -1.961 173.957 175.800 0.197 0.000 1.141 332 F CA -1.428 56.615 58.000 0.072 0.000 0.939 332 F CB 0.895 39.890 39.000 -0.007 0.000 1.325 332 F HN 0.284 nan 8.300 nan 0.000 0.453 333 L N 1.980 123.384 121.223 0.302 0.000 2.408 333 L HA 0.416 4.771 4.340 0.025 0.000 0.257 333 L C -2.134 174.717 176.870 -0.033 0.000 1.053 333 L CA -1.565 53.303 54.840 0.046 0.000 0.922 333 L CB 1.271 43.268 42.059 -0.103 0.000 1.261 333 L HN 0.387 nan 8.230 nan 0.000 0.458 334 P HA -0.183 nan 4.420 nan 0.000 0.216 334 P C 1.394 178.610 177.300 -0.139 0.000 1.154 334 P CA 1.520 64.684 63.100 0.106 0.000 0.865 334 P CB 0.144 31.975 31.700 0.218 0.000 0.789 335 T N -1.856 112.388 114.554 -0.517 0.000 2.867 335 T HA -0.081 4.284 4.350 0.025 0.000 0.268 335 T C 1.335 175.732 174.700 -0.505 0.000 1.057 335 T CA 1.171 62.641 62.100 -1.050 0.000 1.136 335 T CB -0.950 67.317 68.868 -1.002 0.000 0.874 335 T HN 0.206 nan 8.240 nan 0.000 0.466 336 F N 0.831 120.702 119.950 -0.132 0.000 2.749 336 F HA 0.296 4.837 4.527 0.025 0.000 0.300 336 F C 0.824 176.755 175.800 0.218 0.000 1.103 336 F CA -0.739 57.308 58.000 0.078 0.000 1.342 336 F CB -0.277 38.773 39.000 0.083 0.000 1.098 336 F HN -0.013 nan 8.300 nan 0.000 0.586 337 N N 1.317 120.130 118.700 0.190 0.000 2.741 337 N HA -0.243 4.512 4.740 0.025 0.000 0.250 337 N C -0.581 174.948 175.510 0.031 0.000 1.115 337 N CA 0.486 53.556 53.050 0.035 0.000 0.724 337 N CB -1.724 36.644 38.487 -0.200 0.000 1.090 337 N HN 0.385 nan 8.380 nan 0.000 0.558 338 N N 0.829 119.574 118.700 0.075 0.000 2.456 338 N HA 0.551 5.307 4.740 0.025 0.000 0.288 338 N C -0.652 174.822 175.510 -0.061 0.000 1.059 338 N CA -0.230 52.826 53.050 0.010 0.000 0.946 338 N CB 1.233 39.712 38.487 -0.014 0.000 1.150 338 N HN 0.351 nan 8.380 nan 0.000 0.479 339 I N 2.320 122.744 120.570 -0.242 0.000 2.722 339 I HA 0.497 4.683 4.170 0.025 0.000 0.295 339 I C -1.414 174.471 176.117 -0.387 0.000 1.161 339 I CA -0.731 60.378 61.300 -0.318 0.000 1.032 339 I CB 1.514 39.192 38.000 -0.536 0.000 1.244 339 I HN 0.642 nan 8.210 nan 0.000 0.421 340 R N 6.460 126.761 120.500 -0.333 0.000 2.668 340 R HA 0.697 5.052 4.340 0.025 0.000 0.272 340 R C -2.001 173.945 176.300 -0.590 0.000 1.019 340 R CA -0.947 54.869 56.100 -0.472 0.000 0.894 340 R CB 1.629 31.454 30.300 -0.791 0.000 1.228 340 R HN 0.506 nan 8.270 nan 0.000 0.460 341 I N 0.953 121.193 120.570 -0.549 0.000 2.441 341 I HA 0.408 4.594 4.170 0.025 0.000 0.295 341 I C -0.922 174.723 176.117 -0.786 0.000 0.994 341 I CA -0.765 60.181 61.300 -0.590 0.000 1.144 341 I CB 1.455 39.184 38.000 -0.451 0.000 1.314 341 I HN 0.493 nan 8.210 nan 0.000 0.445 342 W N 4.455 125.577 121.300 -0.296 0.000 2.314 342 W HA 0.406 5.080 4.660 0.022 0.000 0.310 342 W C -0.100 176.225 176.519 -0.323 0.000 1.075 342 W CA -0.572 56.624 57.345 -0.249 0.000 1.253 342 W CB 0.343 29.775 29.460 -0.048 0.000 1.238 342 W HN 0.319 nan 8.180 nan 0.000 0.440 343 H N 4.385 123.430 119.070 -0.041 0.000 2.594 343 H HA 0.216 4.786 4.556 0.024 0.000 0.304 343 H C -2.048 173.193 175.328 -0.146 0.000 1.068 343 H CA -2.485 53.425 56.048 -0.230 0.000 1.308 343 H CB 0.691 30.169 29.762 -0.473 0.000 1.409 343 H HN 0.082 nan 8.280 nan 0.000 0.460 344 P HA 0.115 nan 4.420 nan 0.000 0.271 344 P C 0.177 177.475 177.300 -0.004 0.000 1.216 344 P CA -0.395 62.677 63.100 -0.047 0.000 0.771 344 P CB 1.141 32.627 31.700 -0.358 0.000 0.864 345 R N 2.196 122.716 120.500 0.032 0.000 2.718 345 R HA 0.487 4.842 4.340 0.025 0.000 0.307 345 R C 0.556 176.763 176.300 -0.155 0.000 1.244 345 R CA -0.230 55.850 56.100 -0.032 0.000 1.348 345 R CB 0.382 30.665 30.300 -0.027 0.000 1.304 345 R HN 0.917 nan 8.270 nan 0.000 0.663 346 G N 1.729 110.235 108.800 -0.490 0.000 2.603 346 G HA2 -0.178 3.798 3.960 0.025 0.000 0.686 346 G HA3 -0.178 3.798 3.960 0.025 0.000 0.686 346 G C -2.198 172.194 174.900 -0.847 0.000 1.286 346 G CA -0.739 43.786 45.100 -0.958 0.000 0.871 346 G HN 0.019 nan 8.290 nan 0.000 0.568 347 P HA 0.027 nan 4.420 nan 0.000 0.229 347 P C 0.687 177.988 177.300 0.001 0.000 1.160 347 P CA 1.039 64.068 63.100 -0.118 0.000 0.777 347 P CB 0.108 31.801 31.700 -0.011 0.000 0.814 348 N N -0.242 118.439 118.700 -0.033 0.000 2.235 348 N HA 0.129 4.884 4.740 0.025 0.000 0.231 348 N C -0.055 175.485 175.510 0.051 0.000 1.177 348 N CA 0.133 53.206 53.050 0.038 0.000 0.874 348 N CB 1.478 39.984 38.487 0.032 0.000 1.097 348 N HN 0.319 nan 8.380 nan 0.000 0.518 349 E N 1.066 121.292 120.200 0.043 0.000 2.363 349 E HA 0.400 4.766 4.350 0.025 0.000 0.281 349 E C -1.454 175.204 176.600 0.096 0.000 0.953 349 E CA -0.559 55.883 56.400 0.071 0.000 0.778 349 E CB 2.151 31.875 29.700 0.040 0.000 1.220 349 E HN 0.125 nan 8.360 nan 0.000 0.431 350 I N -1.014 119.635 120.570 0.132 0.000 3.074 350 I HA 0.604 4.789 4.170 0.025 0.000 0.310 350 I C -0.836 175.367 176.117 0.142 0.000 1.153 350 I CA -0.927 60.462 61.300 0.149 0.000 0.993 350 I CB 2.283 40.404 38.000 0.203 0.000 1.237 350 I HN 0.314 nan 8.210 nan 0.000 0.443 351 E N 2.081 122.362 120.200 0.134 0.000 2.183 351 E HA 0.579 4.944 4.350 0.025 0.000 0.271 351 E C -1.376 175.283 176.600 0.097 0.000 0.919 351 E CA -1.030 55.460 56.400 0.149 0.000 0.781 351 E CB 3.015 32.867 29.700 0.253 0.000 1.140 351 E HN 0.410 nan 8.360 nan 0.000 0.402 352 V N 2.743 122.593 119.914 -0.106 0.000 2.370 352 V HA 0.240 4.375 4.120 0.025 0.000 0.283 352 V C -1.065 174.917 176.094 -0.186 0.000 1.023 352 V CA -0.798 61.282 62.300 -0.366 0.000 0.857 352 V CB 0.324 31.559 31.823 -0.980 0.000 0.985 352 V HN 0.617 nan 8.190 nan 0.000 0.443 353 W N 3.731 124.768 121.300 -0.437 0.000 2.296 353 W HA 0.772 5.444 4.660 0.019 0.000 0.316 353 W C 0.177 176.604 176.519 -0.154 0.000 1.022 353 W CA -0.923 56.297 57.345 -0.208 0.000 1.324 353 W CB 1.456 30.858 29.460 -0.096 0.000 1.227 353 W HN 0.642 nan 8.180 nan 0.000 0.409 354 A N 5.008 127.914 122.820 0.143 0.000 2.337 354 A HA 0.971 5.306 4.320 0.025 0.000 0.329 354 A C -1.169 176.635 177.584 0.366 0.000 1.146 354 A CA -0.473 51.676 52.037 0.187 0.000 0.800 354 A CB 1.037 20.183 19.000 0.243 0.000 1.220 354 A HN 0.607 nan 8.150 nan 0.000 0.472 355 F N -0.566 119.452 119.950 0.113 0.000 2.754 355 F HA 0.876 5.418 4.527 0.024 0.000 0.320 355 F C -0.506 175.364 175.800 0.117 0.000 1.156 355 F CA -0.521 57.559 58.000 0.133 0.000 0.950 355 F CB 1.518 40.623 39.000 0.176 0.000 1.388 355 F HN 0.628 nan 8.300 nan 0.000 0.485 356 T N 1.322 115.948 114.554 0.120 0.000 2.909 356 T HA 0.722 5.087 4.350 0.025 0.000 0.299 356 T C -1.364 173.327 174.700 -0.015 0.000 1.073 356 T CA -0.606 61.484 62.100 -0.017 0.000 0.999 356 T CB 1.327 70.256 68.868 0.101 0.000 1.098 356 T HN 0.764 nan 8.240 nan 0.000 0.477 357 L N 3.242 124.392 121.223 -0.121 0.000 2.332 357 L HA 0.948 5.304 4.340 0.025 0.000 0.269 357 L C -0.382 176.354 176.870 -0.223 0.000 1.016 357 L CA -1.258 53.484 54.840 -0.163 0.000 0.809 357 L CB 1.938 43.891 42.059 -0.177 0.000 1.280 357 L HN 0.609 nan 8.230 nan 0.000 0.447 358 V N -3.212 116.573 119.914 -0.215 0.000 3.188 358 V HA 0.452 4.587 4.120 0.025 0.000 0.305 358 V C -1.218 174.793 176.094 -0.138 0.000 1.232 358 V CA -1.089 61.062 62.300 -0.249 0.000 1.043 358 V CB 1.965 33.685 31.823 -0.173 0.000 1.068 358 V HN 0.538 nan 8.190 nan 0.000 0.439 359 D N 1.547 121.901 120.400 -0.077 0.000 2.417 359 D HA 0.381 5.037 4.640 0.025 0.000 0.250 359 D C 1.281 177.579 176.300 -0.003 0.000 1.166 359 D CA 0.819 54.825 54.000 0.010 0.000 0.881 359 D CB 1.890 42.767 40.800 0.127 0.000 1.164 359 D HN 0.927 nan 8.370 nan 0.000 0.467 360 A N 3.705 126.523 122.820 -0.004 0.000 1.927 360 A HA -0.242 4.093 4.320 0.025 0.000 0.220 360 A C 1.499 179.088 177.584 0.008 0.000 1.185 360 A CA 1.922 53.955 52.037 -0.006 0.000 0.639 360 A CB -0.155 18.846 19.000 0.000 0.000 0.820 360 A HN 0.651 nan 8.150 nan 0.000 0.451 361 D N -0.645 119.771 120.400 0.027 0.000 2.349 361 D HA 0.380 5.035 4.640 0.025 0.000 0.214 361 D C 0.628 176.964 176.300 0.061 0.000 1.063 361 D CA 0.408 54.430 54.000 0.037 0.000 0.847 361 D CB -0.660 40.162 40.800 0.036 0.000 0.933 361 D HN 0.404 nan 8.370 nan 0.000 0.513 362 A N 1.536 124.397 122.820 0.069 0.000 2.531 362 A HA 0.353 4.688 4.320 0.025 0.000 0.236 362 A C -2.146 175.451 177.584 0.022 0.000 1.062 362 A CA -0.775 51.304 52.037 0.070 0.000 0.760 362 A CB -0.344 18.635 19.000 -0.035 0.000 0.995 362 A HN 0.072 nan 8.150 nan 0.000 0.501 363 P HA 0.098 nan 4.420 nan 0.000 0.267 363 P C 0.942 178.242 177.300 0.000 0.000 1.201 363 P CA 0.760 63.875 63.100 0.025 0.000 0.775 363 P CB 0.568 32.294 31.700 0.045 0.000 0.854 364 A N 2.777 125.603 122.820 0.010 0.000 1.940 364 A HA -0.250 4.086 4.320 0.025 0.000 0.219 364 A C 1.850 179.440 177.584 0.009 0.000 1.176 364 A CA 1.872 53.914 52.037 0.009 0.000 0.631 364 A CB -1.085 17.922 19.000 0.011 0.000 0.814 364 A HN 0.578 nan 8.150 nan 0.000 0.446 365 E N -0.268 119.938 120.200 0.009 0.000 2.150 365 E HA -0.104 4.261 4.350 0.025 0.000 0.193 365 E C 1.790 178.390 176.600 0.001 0.000 0.985 365 E CA 0.931 57.337 56.400 0.011 0.000 0.814 365 E CB -0.147 29.563 29.700 0.017 0.000 0.752 365 E HN 0.565 nan 8.360 nan 0.000 0.466 366 I N 0.935 121.487 120.570 -0.031 0.000 2.286 366 I HA -0.176 4.010 4.170 0.025 0.000 0.245 366 I C 1.862 178.006 176.117 0.044 0.000 1.104 366 I CA 1.238 62.488 61.300 -0.083 0.000 1.397 366 I CB -0.836 36.963 38.000 -0.335 0.000 1.072 366 I HN 0.077 nan 8.210 nan 0.000 0.417 367 K N 0.565 120.984 120.400 0.032 0.000 2.044 367 K HA -0.265 4.071 4.320 0.025 0.000 0.210 367 K C 2.062 178.727 176.600 0.109 0.000 1.049 367 K CA 1.853 58.186 56.287 0.077 0.000 0.927 367 K CB -0.158 32.355 32.500 0.022 0.000 0.713 367 K HN 0.107 nan 8.250 nan 0.000 0.443 368 E N 1.185 121.424 120.200 0.065 0.000 2.085 368 E HA -0.195 4.170 4.350 0.025 0.000 0.194 368 E C 1.792 178.439 176.600 0.078 0.000 0.994 368 E CA 1.464 57.899 56.400 0.058 0.000 0.801 368 E CB 0.039 29.758 29.700 0.032 0.000 0.743 368 E HN 0.179 nan 8.360 nan 0.000 0.453 369 E N -0.612 119.634 120.200 0.076 0.000 2.072 369 E HA -0.175 4.190 4.350 0.025 0.000 0.191 369 E C 2.115 178.796 176.600 0.135 0.000 0.985 369 E CA 0.945 57.408 56.400 0.105 0.000 0.801 369 E CB -0.440 29.261 29.700 0.001 0.000 0.750 369 E HN 0.490 nan 8.360 nan 0.000 0.452 370 Y N 0.977 121.324 120.300 0.079 0.000 2.181 370 Y HA -0.178 4.387 4.550 0.025 0.000 0.288 370 Y C 2.772 178.733 175.900 0.102 0.000 1.146 370 Y CA 1.551 59.703 58.100 0.085 0.000 1.164 370 Y CB -0.032 38.455 38.460 0.045 0.000 0.982 370 Y HN -0.026 nan 8.280 nan 0.000 0.515 371 R N 0.546 121.183 120.500 0.228 0.000 2.070 371 R HA -0.167 4.188 4.340 0.025 0.000 0.232 371 R C 2.332 178.691 176.300 0.097 0.000 1.138 371 R CA 1.589 57.776 56.100 0.145 0.000 0.936 371 R CB -0.206 30.152 30.300 0.097 0.000 0.839 371 R HN 0.247 nan 8.270 nan 0.000 0.429 372 R N -0.790 119.740 120.500 0.049 0.000 2.112 372 R HA -0.200 4.155 4.340 0.025 0.000 0.242 372 R C 2.262 178.486 176.300 -0.127 0.000 1.137 372 R CA 2.272 58.333 56.100 -0.064 0.000 0.944 372 R CB -0.613 29.603 30.300 -0.139 0.000 0.857 372 R HN 0.493 nan 8.270 nan 0.000 0.435 373 H N -0.347 118.697 119.070 -0.044 0.000 2.428 373 H HA 0.055 4.627 4.556 0.025 0.000 0.296 373 H C 1.843 177.109 175.328 -0.103 0.000 1.062 373 H CA 0.960 56.944 56.048 -0.108 0.000 1.350 373 H CB -0.048 29.620 29.762 -0.156 0.000 1.403 373 H HN 0.265 nan 8.280 nan 0.000 0.533 374 N N 0.305 119.097 118.700 0.154 0.000 2.120 374 N HA -0.137 4.618 4.740 0.025 0.000 0.188 374 N C 1.680 177.263 175.510 0.123 0.000 1.024 374 N CA 1.291 54.481 53.050 0.235 0.000 0.852 374 N CB 0.022 38.690 38.487 0.302 0.000 1.003 374 N HN 0.291 nan 8.380 nan 0.000 0.424 375 I N 1.104 121.709 120.570 0.058 0.000 2.142 375 I HA -0.261 3.924 4.170 0.025 0.000 0.240 375 I C 2.706 178.785 176.117 -0.063 0.000 1.078 375 I CA 1.026 62.332 61.300 0.010 0.000 1.343 375 I CB -0.238 37.758 38.000 -0.006 0.000 1.046 375 I HN 0.091 nan 8.210 nan 0.000 0.405 376 R N 0.775 121.205 120.500 -0.116 0.000 2.105 376 R HA -0.171 4.184 4.340 0.025 0.000 0.239 376 R C 1.933 178.118 176.300 -0.193 0.000 1.135 376 R CA 1.714 57.723 56.100 -0.153 0.000 0.967 376 R CB -0.024 30.162 30.300 -0.191 0.000 0.861 376 R HN 0.418 nan 8.270 nan 0.000 0.442 377 N N -1.065 117.427 118.700 -0.347 0.000 2.428 377 N HA -0.009 4.747 4.740 0.025 0.000 0.181 377 N C 0.574 175.708 175.510 -0.627 0.000 1.028 377 N CA 0.961 53.597 53.050 -0.691 0.000 0.877 377 N CB 0.224 37.789 38.487 -1.537 0.000 1.064 377 N HN 0.139 nan 8.380 nan 0.000 0.434 378 F N 0.388 120.385 119.950 0.079 0.000 2.688 378 F HA 0.357 4.898 4.527 0.024 0.000 0.310 378 F C 1.210 177.097 175.800 0.144 0.000 1.098 378 F CA -0.810 57.292 58.000 0.170 0.000 1.228 378 F CB -0.335 38.803 39.000 0.230 0.000 1.042 378 F HN -0.227 nan 8.300 nan 0.000 0.557 379 S N 0.826 116.589 115.700 0.104 0.000 2.598 379 S HA 0.360 4.846 4.470 0.025 0.000 0.256 379 S C 1.854 176.178 174.600 -0.459 0.000 1.350 379 S CA 0.188 58.341 58.200 -0.079 0.000 0.984 379 S CB 0.997 64.148 63.200 -0.082 0.000 0.930 379 S HN 0.282 nan 8.310 nan 0.000 0.577 380 A N 1.815 124.103 122.820 -0.888 0.000 1.940 380 A HA 0.096 4.431 4.320 0.025 0.000 0.219 380 A C 1.831 179.076 177.584 -0.565 0.000 1.176 380 A CA 1.727 52.999 52.037 -1.275 0.000 0.631 380 A CB -1.381 17.011 19.000 -1.013 0.000 0.814 380 A HN 1.198 nan 8.150 nan 0.000 0.446 381 G N -0.554 108.050 108.800 -0.326 0.000 3.523 381 G HA2 0.440 4.415 3.960 0.025 0.000 0.270 381 G HA3 0.440 4.415 3.960 0.025 0.000 0.270 381 G C 0.578 175.397 174.900 -0.134 0.000 1.134 381 G CA 0.368 45.356 45.100 -0.188 0.000 0.825 381 G HN 0.692 nan 8.290 nan 0.000 0.534 382 G N -0.161 108.561 108.800 -0.129 0.000 2.483 382 G HA2 0.333 4.309 3.960 0.025 0.000 0.248 382 G HA3 0.333 4.309 3.960 0.025 0.000 0.248 382 G C 1.351 176.224 174.900 -0.046 0.000 1.248 382 G CA 0.243 45.291 45.100 -0.085 0.000 0.838 382 G HN 0.553 nan 8.290 nan 0.000 0.566 383 V N 0.032 119.919 119.914 -0.045 0.000 2.490 383 V HA -0.082 4.053 4.120 0.025 0.000 0.250 383 V C 2.049 178.121 176.094 -0.037 0.000 1.061 383 V CA 1.473 63.748 62.300 -0.042 0.000 1.064 383 V CB -0.956 30.834 31.823 -0.055 0.000 0.670 383 V HN 0.510 nan 8.190 nan 0.000 0.461 384 F N 1.136 120.994 119.950 -0.154 0.000 2.123 384 F HA 0.145 4.686 4.527 0.024 0.000 0.289 384 F C 2.569 178.467 175.800 0.163 0.000 1.099 384 F CA 1.815 59.760 58.000 -0.091 0.000 1.234 384 F CB -0.707 38.088 39.000 -0.342 0.000 1.034 384 F HN 0.180 nan 8.300 nan 0.000 0.479 385 E N 0.517 120.933 120.200 0.360 0.000 2.097 385 E HA -0.258 4.107 4.350 0.025 0.000 0.196 385 E C 2.066 178.774 176.600 0.181 0.000 1.000 385 E CA 1.722 58.342 56.400 0.366 0.000 0.804 385 E CB -0.331 29.581 29.700 0.353 0.000 0.740 385 E HN 0.413 nan 8.360 nan 0.000 0.454 386 Q N -0.203 119.638 119.800 0.069 0.000 2.118 386 Q HA -0.232 4.123 4.340 0.025 0.000 0.211 386 Q C 1.721 177.706 176.000 -0.026 0.000 0.998 386 Q CA 1.855 57.655 55.803 -0.005 0.000 0.872 386 Q CB -0.192 28.523 28.738 -0.038 0.000 0.925 386 Q HN 0.400 nan 8.270 nan 0.000 0.414 387 D N -0.032 120.360 120.400 -0.014 0.000 2.194 387 D HA -0.096 4.559 4.640 0.025 0.000 0.204 387 D C 1.379 177.550 176.300 -0.215 0.000 0.964 387 D CA 0.682 54.617 54.000 -0.109 0.000 0.846 387 D CB -0.213 40.504 40.800 -0.138 0.000 0.962 387 D HN 0.190 nan 8.370 nan 0.000 0.490 388 D N 0.550 120.858 120.400 -0.154 0.000 2.087 388 D HA -0.125 4.530 4.640 0.025 0.000 0.192 388 D C 2.158 177.837 176.300 -1.035 0.000 0.993 388 D CA 1.508 55.205 54.000 -0.506 0.000 0.828 388 D CB -0.525 40.123 40.800 -0.252 0.000 0.968 388 D HN 0.262 nan 8.370 nan 0.000 0.448 389 G N 0.598 109.046 108.800 -0.588 0.000 2.432 389 G HA2 -0.284 3.691 3.960 0.025 0.000 0.219 389 G HA3 -0.284 3.691 3.960 0.025 0.000 0.219 389 G C 1.564 176.371 174.900 -0.154 0.000 1.135 389 G CA 1.003 45.933 45.100 -0.284 0.000 0.767 389 G HN 0.247 nan 8.290 nan 0.000 0.550 390 E N 1.386 121.481 120.200 -0.175 0.000 2.077 390 E HA -0.119 4.246 4.350 0.025 0.000 0.193 390 E C 2.157 178.673 176.600 -0.141 0.000 0.989 390 E CA 1.734 58.064 56.400 -0.116 0.000 0.800 390 E CB -0.598 29.034 29.700 -0.113 0.000 0.746 390 E HN 0.604 nan 8.360 nan 0.000 0.452 391 N N -0.798 117.756 118.700 -0.245 0.000 2.120 391 N HA -0.140 4.615 4.740 0.025 0.000 0.188 391 N C 1.345 176.785 175.510 -0.118 0.000 1.024 391 N CA 1.260 54.185 53.050 -0.208 0.000 0.852 391 N CB -0.241 38.091 38.487 -0.258 0.000 1.003 391 N HN 0.271 nan 8.380 nan 0.000 0.424 392 W N 1.001 122.187 121.300 -0.191 0.000 2.363 392 W HA 0.007 4.680 4.660 0.021 0.000 0.296 392 W C 2.055 178.439 176.519 -0.226 0.000 1.212 392 W CA 0.150 57.319 57.345 -0.294 0.000 1.260 392 W CB -1.245 28.123 29.460 -0.153 0.000 1.131 392 W HN -0.090 nan 8.180 nan 0.000 0.530 393 V N 0.646 120.626 119.914 0.110 0.000 2.287 393 V HA -0.285 3.851 4.120 0.025 0.000 0.248 393 V C 2.035 178.128 176.094 -0.003 0.000 1.053 393 V CA 2.316 64.656 62.300 0.066 0.000 1.027 393 V CB -0.900 30.962 31.823 0.065 0.000 0.646 393 V HN 0.023 nan 8.190 nan 0.000 0.447 394 E N -0.394 119.781 120.200 -0.041 0.000 2.208 394 E HA -0.071 4.294 4.350 0.025 0.000 0.193 394 E C 2.009 178.551 176.600 -0.096 0.000 0.988 394 E CA 0.789 57.154 56.400 -0.059 0.000 0.828 394 E CB -0.147 29.514 29.700 -0.065 0.000 0.763 394 E HN 0.593 nan 8.360 nan 0.000 0.478 395 I N 0.238 120.703 120.570 -0.175 0.000 2.202 395 I HA -0.267 3.918 4.170 0.025 0.000 0.242 395 I C 2.378 178.384 176.117 -0.185 0.000 1.091 395 I CA 0.947 62.080 61.300 -0.278 0.000 1.368 395 I CB -0.081 37.535 38.000 -0.640 0.000 1.058 395 I HN 0.093 nan 8.210 nan 0.000 0.410 396 Q N 1.383 121.101 119.800 -0.137 0.000 2.124 396 Q HA -0.250 4.105 4.340 0.025 0.000 0.202 396 Q C 2.021 178.036 176.000 0.025 0.000 0.977 396 Q CA 1.787 57.596 55.803 0.011 0.000 0.850 396 Q CB -0.138 28.637 28.738 0.062 0.000 0.901 396 Q HN 0.233 nan 8.270 nan 0.000 0.429 397 K N -0.666 119.736 120.400 0.004 0.000 2.032 397 K HA -0.075 4.261 4.320 0.025 0.000 0.209 397 K C 1.883 178.490 176.600 0.012 0.000 1.048 397 K CA 1.922 58.217 56.287 0.013 0.000 0.927 397 K CB -1.063 31.440 32.500 0.005 0.000 0.712 397 K HN 0.268 nan 8.250 nan 0.000 0.441 398 G N 0.855 109.651 108.800 -0.007 0.000 2.442 398 G HA2 -0.207 3.768 3.960 0.025 0.000 0.219 398 G HA3 -0.207 3.768 3.960 0.025 0.000 0.219 398 G C 1.369 176.281 174.900 0.019 0.000 1.141 398 G CA 1.043 46.141 45.100 -0.003 0.000 0.763 398 G HN 0.332 nan 8.290 nan 0.000 0.554 399 L N 0.092 121.334 121.223 0.033 0.000 2.633 399 L HA 0.074 4.429 4.340 0.025 0.000 0.235 399 L C 2.784 179.698 176.870 0.073 0.000 1.163 399 L CA 0.068 54.947 54.840 0.065 0.000 0.859 399 L CB -0.156 41.969 42.059 0.110 0.000 0.973 399 L HN 0.166 nan 8.230 nan 0.000 0.451 400 R N 0.270 120.807 120.500 0.062 0.000 2.237 400 R HA 0.005 4.360 4.340 0.025 0.000 0.219 400 R C 1.122 177.468 176.300 0.077 0.000 1.080 400 R CA 0.573 56.713 56.100 0.066 0.000 0.995 400 R CB -0.203 30.129 30.300 0.053 0.000 0.875 400 R HN 0.321 nan 8.270 nan 0.000 0.462 401 G N -0.935 107.908 108.800 0.072 0.000 2.400 401 G HA2 0.038 4.013 3.960 0.025 0.000 0.301 401 G HA3 0.038 4.013 3.960 0.025 0.000 0.301 401 G C -0.067 174.905 174.900 0.121 0.000 1.154 401 G CA -0.552 44.603 45.100 0.092 0.000 0.852 401 G HN 0.090 nan 8.290 nan 0.000 0.511 402 Y N 1.272 121.589 120.300 0.029 0.000 2.114 402 Y HA -0.107 4.458 4.550 0.024 0.000 0.284 402 Y C 2.491 178.408 175.900 0.029 0.000 1.143 402 Y CA 1.952 60.070 58.100 0.030 0.000 1.135 402 Y CB 0.209 38.684 38.460 0.024 0.000 0.980 402 Y HN 0.364 nan 8.280 nan 0.000 0.499 403 K N 0.342 120.694 120.400 -0.080 0.000 2.148 403 K HA 0.008 4.343 4.320 0.025 0.000 0.204 403 K C 2.229 178.755 176.600 -0.124 0.000 1.050 403 K CA 0.987 57.170 56.287 -0.174 0.000 0.942 403 K CB -0.785 31.701 32.500 -0.023 0.000 0.724 403 K HN 0.430 nan 8.250 nan 0.000 0.446 404 A N 1.410 124.199 122.820 -0.053 0.000 2.125 404 A HA -0.123 4.212 4.320 0.025 0.000 0.219 404 A C 1.642 179.206 177.584 -0.033 0.000 1.156 404 A CA 1.308 53.327 52.037 -0.030 0.000 0.671 404 A CB -0.109 18.892 19.000 0.001 0.000 0.794 404 A HN 0.231 nan 8.150 nan 0.000 0.459 405 K N -0.431 119.928 120.400 -0.068 0.000 2.374 405 K HA 0.056 4.391 4.320 0.025 0.000 0.202 405 K C 1.663 178.194 176.600 -0.115 0.000 1.040 405 K CA 0.681 56.937 56.287 -0.052 0.000 1.085 405 K CB 0.426 32.923 32.500 -0.004 0.000 0.873 405 K HN 0.551 nan 8.250 nan 0.000 0.539 406 S N 0.261 115.837 115.700 -0.207 0.000 2.436 406 S HA -0.016 4.469 4.470 0.025 0.000 0.228 406 S C 0.827 175.354 174.600 -0.123 0.000 1.014 406 S CA 0.262 58.316 58.200 -0.244 0.000 0.950 406 S CB 0.068 63.041 63.200 -0.378 0.000 0.784 406 S HN 0.168 nan 8.310 nan 0.000 0.504 407 Q N 1.818 121.566 119.800 -0.086 0.000 2.345 407 Q HA 0.521 4.876 4.340 0.025 0.000 0.268 407 Q C -2.788 173.189 176.000 -0.038 0.000 1.054 407 Q CA -2.746 53.025 55.803 -0.053 0.000 0.835 407 Q CB 1.904 30.615 28.738 -0.045 0.000 1.339 407 Q HN 0.249 nan 8.270 nan 0.000 0.447 408 P HA 0.087 nan 4.420 nan 0.000 0.272 408 P C -0.776 176.506 177.300 -0.030 0.000 1.223 408 P CA -0.024 63.055 63.100 -0.035 0.000 0.784 408 P CB 0.807 32.485 31.700 -0.036 0.000 0.923 409 L N 1.736 122.939 121.223 -0.033 0.000 2.399 409 L HA 0.287 4.642 4.340 0.025 0.000 0.266 409 L C 1.065 177.914 176.870 -0.034 0.000 1.114 409 L CA -0.591 54.235 54.840 -0.024 0.000 0.804 409 L CB 0.195 42.251 42.059 -0.006 0.000 1.146 409 L HN 0.404 nan 8.230 nan 0.000 0.451 410 N N 1.091 119.780 118.700 -0.017 0.000 2.415 410 N HA 0.349 5.104 4.740 0.025 0.000 0.246 410 N C -0.225 175.277 175.510 -0.013 0.000 1.078 410 N CA -0.106 52.935 53.050 -0.015 0.000 0.942 410 N CB 1.005 39.491 38.487 -0.003 0.000 1.140 410 N HN 0.684 nan 8.380 nan 0.000 0.501 411 A N 3.515 126.318 122.820 -0.027 0.000 2.911 411 A HA 0.168 4.503 4.320 0.025 0.000 0.304 411 A C 0.640 178.213 177.584 -0.018 0.000 1.144 411 A CA -0.372 51.654 52.037 -0.018 0.000 0.988 411 A CB 0.061 19.042 19.000 -0.032 0.000 1.141 411 A HN 0.809 nan 8.150 nan 0.000 0.552 412 Q N -0.504 119.283 119.800 -0.022 0.000 2.360 412 Q HA 0.211 4.566 4.340 0.025 0.000 0.202 412 Q C 0.507 176.488 176.000 -0.032 0.000 0.915 412 Q CA -0.047 55.742 55.803 -0.024 0.000 0.943 412 Q CB 0.148 28.874 28.738 -0.020 0.000 1.064 412 Q HN 0.779 nan 8.270 nan 0.000 0.511 413 M N 0.391 119.964 119.600 -0.045 0.000 2.227 413 M HA 0.140 4.635 4.480 0.025 0.000 0.349 413 M C 0.477 176.751 176.300 -0.043 0.000 1.443 413 M CA 0.968 56.226 55.300 -0.070 0.000 1.110 413 M CB 0.273 32.789 32.600 -0.139 0.000 1.773 413 M HN 0.395 nan 8.290 nan 0.000 0.463 414 G N 4.351 113.135 108.800 -0.026 0.000 2.176 414 G HA2 -0.255 3.721 3.960 0.025 0.000 0.252 414 G HA3 -0.255 3.721 3.960 0.025 0.000 0.252 414 G C -0.416 174.476 174.900 -0.013 0.000 1.024 414 G CA -0.070 45.027 45.100 -0.004 0.000 0.755 414 G HN 0.686 nan 8.290 nan 0.000 0.507 415 L N 0.637 121.849 121.223 -0.018 0.000 2.530 415 L HA 0.509 4.864 4.340 0.025 0.000 0.273 415 L C 1.555 178.416 176.870 -0.016 0.000 1.141 415 L CA 1.746 56.574 54.840 -0.020 0.000 0.905 415 L CB 0.235 42.282 42.059 -0.020 0.000 1.202 415 L HN 1.506 nan 8.230 nan 0.000 0.473 416 G N 3.960 112.749 108.800 -0.017 0.000 2.143 416 G HA2 -0.325 3.650 3.960 0.025 0.000 0.248 416 G HA3 -0.325 3.650 3.960 0.025 0.000 0.248 416 G C 1.114 176.013 174.900 -0.001 0.000 0.991 416 G CA 0.609 45.702 45.100 -0.011 0.000 0.689 416 G HN 0.651 nan 8.290 nan 0.000 0.522 417 R N -0.198 120.302 120.500 0.001 0.000 2.308 417 R HA 0.284 4.639 4.340 0.025 0.000 0.202 417 R C 0.997 177.313 176.300 0.028 0.000 0.898 417 R CA 0.499 56.607 56.100 0.014 0.000 1.046 417 R CB 0.392 30.701 30.300 0.014 0.000 1.026 417 R HN 0.318 nan 8.270 nan 0.000 0.512 418 S N 1.376 117.087 115.700 0.018 0.000 2.601 418 S HA 0.205 4.691 4.470 0.025 0.000 0.271 418 S C -0.254 174.373 174.600 0.046 0.000 1.305 418 S CA -0.498 57.719 58.200 0.028 0.000 1.022 418 S CB 1.153 64.351 63.200 -0.003 0.000 0.940 418 S HN 0.177 nan 8.310 nan 0.000 0.525 419 Q N -0.617 119.231 119.800 0.079 0.000 2.511 419 Q HA 0.468 4.823 4.340 0.025 0.000 0.289 419 Q C -0.326 175.753 176.000 0.132 0.000 1.021 419 Q CA -0.945 54.913 55.803 0.092 0.000 0.785 419 Q CB 0.806 29.598 28.738 0.091 0.000 1.472 419 Q HN 0.565 nan 8.270 nan 0.000 0.411 420 T N -3.361 111.268 114.554 0.124 0.000 3.107 420 T HA 0.253 4.618 4.350 0.025 0.000 0.249 420 T C 0.736 175.533 174.700 0.162 0.000 1.096 420 T CA 0.330 62.521 62.100 0.151 0.000 1.012 420 T CB -0.153 68.789 68.868 0.123 0.000 0.977 420 T HN 0.669 nan 8.240 nan 0.000 0.527 421 G N 0.877 109.769 108.800 0.153 0.000 2.741 421 G HA2 0.500 4.476 3.960 0.025 0.000 0.336 421 G HA3 0.500 4.476 3.960 0.025 0.000 0.336 421 G C -1.250 173.766 174.900 0.193 0.000 1.022 421 G CA -0.524 44.659 45.100 0.139 0.000 1.193 421 G HN 0.610 nan 8.290 nan 0.000 0.455 422 H N 2.358 121.499 119.070 0.118 0.000 2.759 422 H HA 0.438 5.009 4.556 0.026 0.000 0.354 422 H C -1.681 173.696 175.328 0.081 0.000 1.074 422 H CA -1.307 54.822 56.048 0.135 0.000 1.226 422 H CB 2.887 32.790 29.762 0.236 0.000 1.648 422 H HN 0.219 nan 8.280 nan 0.000 0.529 423 P HA -0.092 nan 4.420 nan 0.000 0.216 423 P C 0.344 177.612 177.300 -0.054 0.000 1.153 423 P CA 1.094 64.134 63.100 -0.101 0.000 0.848 423 P CB 0.510 32.105 31.700 -0.175 0.000 0.787 424 D N -1.802 118.594 120.400 -0.006 0.000 2.262 424 D HA 0.072 4.727 4.640 0.025 0.000 0.212 424 D C 0.274 176.280 176.300 -0.489 0.000 0.964 424 D CA 0.669 54.458 54.000 -0.352 0.000 0.875 424 D CB -0.130 40.246 40.800 -0.708 0.000 0.996 424 D HN 0.225 nan 8.370 nan 0.000 0.497 425 F N 1.006 121.179 119.950 0.372 0.000 2.493 425 F HA 0.405 4.948 4.527 0.026 0.000 0.329 425 F C -2.262 173.659 175.800 0.201 0.000 1.126 425 F CA -2.550 55.575 58.000 0.208 0.000 0.937 425 F CB 1.998 41.187 39.000 0.316 0.000 1.146 425 F HN -0.349 nan 8.300 nan 0.000 0.442 426 P HA 0.429 nan 4.420 nan 0.000 0.278 426 P C 0.333 177.832 177.300 0.332 0.000 1.238 426 P CA 0.159 63.368 63.100 0.182 0.000 0.794 426 P CB 1.122 32.815 31.700 -0.010 0.000 0.955 427 G N 2.055 111.046 108.800 0.319 0.000 2.615 427 G HA2 -0.212 3.763 3.960 0.025 0.000 0.218 427 G HA3 -0.212 3.763 3.960 0.025 0.000 0.218 427 G C -0.482 174.639 174.900 0.368 0.000 1.339 427 G CA -0.672 44.676 45.100 0.414 0.000 0.884 427 G HN 0.668 nan 8.290 nan 0.000 0.559 428 N N 0.243 119.131 118.700 0.314 0.000 2.421 428 N HA 0.421 5.176 4.740 0.025 0.000 0.260 428 N C -0.117 175.486 175.510 0.154 0.000 1.173 428 N CA 0.223 53.368 53.050 0.158 0.000 0.960 428 N CB 0.355 38.858 38.487 0.026 0.000 1.273 428 N HN 0.743 nan 8.380 nan 0.000 0.497 429 V N 1.842 121.856 119.914 0.167 0.000 2.495 429 V HA 0.828 4.963 4.120 0.025 0.000 0.298 429 V C 0.944 177.056 176.094 0.030 0.000 1.031 429 V CA -0.664 61.700 62.300 0.106 0.000 0.871 429 V CB 1.351 33.255 31.823 0.134 0.000 0.988 429 V HN 0.645 nan 8.190 nan 0.000 0.432 430 G N 1.845 110.610 108.800 -0.058 0.000 3.222 430 G HA2 0.507 4.482 3.960 0.025 0.000 0.263 430 G HA3 0.507 4.482 3.960 0.025 0.000 0.263 430 G C -1.622 173.236 174.900 -0.069 0.000 1.312 430 G CA -0.675 44.410 45.100 -0.024 0.000 0.934 430 G HN 0.448 nan 8.290 nan 0.000 0.577 431 Y N -0.356 119.859 120.300 -0.141 0.000 2.314 431 Y HA 0.327 4.892 4.550 0.026 0.000 0.334 431 Y C 1.605 177.341 175.900 -0.273 0.000 1.266 431 Y CA 0.155 58.153 58.100 -0.169 0.000 1.391 431 Y CB 1.679 40.096 38.460 -0.073 0.000 1.306 431 Y HN 0.261 nan 8.280 nan 0.000 0.558 432 V N 5.169 124.403 119.914 -1.133 0.000 2.407 432 V HA -0.216 3.920 4.120 0.025 0.000 0.248 432 V C -0.237 175.363 176.094 -0.822 0.000 1.055 432 V CA 1.483 63.150 62.300 -1.055 0.000 1.049 432 V CB -0.682 30.456 31.823 -1.141 0.000 0.662 432 V HN 0.647 nan 8.190 nan 0.000 0.455 433 Y N 1.116 121.045 120.300 -0.617 0.000 2.676 433 Y HA 0.729 5.294 4.550 0.025 0.000 0.338 433 Y C 0.252 176.080 175.900 -0.120 0.000 1.057 433 Y CA -0.301 57.676 58.100 -0.205 0.000 1.314 433 Y CB 0.132 38.585 38.460 -0.011 0.000 1.164 433 Y HN 0.273 nan 8.280 nan 0.000 0.509 434 A N 1.767 124.575 122.820 -0.020 0.000 2.601 434 A HA 0.679 5.014 4.320 0.025 0.000 0.291 434 A C -0.443 177.117 177.584 -0.041 0.000 1.075 434 A CA -0.935 51.080 52.037 -0.037 0.000 0.671 434 A CB 1.144 20.130 19.000 -0.024 0.000 1.277 434 A HN 0.541 nan 8.150 nan 0.000 0.417 435 E N -0.206 119.972 120.200 -0.036 0.000 2.609 435 E HA 0.148 4.514 4.350 0.025 0.000 0.208 435 E C 0.608 177.195 176.600 -0.021 0.000 1.013 435 E CA -0.110 56.283 56.400 -0.011 0.000 1.093 435 E CB 0.740 30.443 29.700 0.005 0.000 1.129 435 E HN 0.642 nan 8.360 nan 0.000 0.450 436 E N 0.811 120.980 120.200 -0.051 0.000 2.072 436 E HA -0.090 4.275 4.350 0.025 0.000 0.190 436 E C 1.839 178.375 176.600 -0.105 0.000 0.982 436 E CA 1.451 57.806 56.400 -0.076 0.000 0.803 436 E CB -0.016 29.631 29.700 -0.089 0.000 0.755 436 E HN 0.296 nan 8.360 nan 0.000 0.453 437 A N 0.703 123.451 122.820 -0.121 0.000 1.933 437 A HA -0.018 4.317 4.320 0.025 0.000 0.218 437 A C 2.394 179.916 177.584 -0.103 0.000 1.175 437 A CA 1.895 53.843 52.037 -0.149 0.000 0.628 437 A CB -0.903 18.018 19.000 -0.131 0.000 0.814 437 A HN 0.361 nan 8.150 nan 0.000 0.444 438 A N -0.086 122.712 122.820 -0.036 0.000 1.877 438 A HA -0.168 4.168 4.320 0.025 0.000 0.216 438 A C 2.247 179.886 177.584 0.092 0.000 1.186 438 A CA 1.539 53.588 52.037 0.020 0.000 0.620 438 A CB -0.494 18.582 19.000 0.126 0.000 0.822 438 A HN 0.529 nan 8.150 nan 0.000 0.443 439 R N -0.976 119.566 120.500 0.069 0.000 2.105 439 R HA -0.121 4.234 4.340 0.025 0.000 0.239 439 R C 2.355 178.671 176.300 0.026 0.000 1.135 439 R CA 1.167 57.310 56.100 0.071 0.000 0.967 439 R CB -0.606 29.695 30.300 0.002 0.000 0.861 439 R HN 0.553 nan 8.270 nan 0.000 0.442 440 G N 0.628 109.386 108.800 -0.071 0.000 2.408 440 G HA2 -0.270 3.705 3.960 0.025 0.000 0.217 440 G HA3 -0.270 3.705 3.960 0.025 0.000 0.217 440 G C 1.382 176.177 174.900 -0.175 0.000 1.150 440 G CA 0.367 45.388 45.100 -0.132 0.000 0.776 440 G HN 0.173 nan 8.290 nan 0.000 0.542 441 M N -0.764 118.704 119.600 -0.219 0.000 2.099 441 M HA -0.017 4.478 4.480 0.025 0.000 0.262 441 M C 2.407 178.515 176.300 -0.320 0.000 1.067 441 M CA 1.391 56.487 55.300 -0.338 0.000 1.124 441 M CB -0.128 32.257 32.600 -0.357 0.000 1.353 441 M HN 0.379 nan 8.290 nan 0.000 0.410 442 Y N -1.473 118.775 120.300 -0.087 0.000 2.263 442 Y HA -0.264 4.300 4.550 0.024 0.000 0.292 442 Y C 2.448 178.365 175.900 0.028 0.000 1.130 442 Y CA 1.766 59.827 58.100 -0.064 0.000 1.179 442 Y CB -0.699 37.673 38.460 -0.146 0.000 0.998 442 Y HN 0.445 nan 8.280 nan 0.000 0.532 443 H N -1.038 118.060 119.070 0.047 0.000 2.352 443 H HA -0.226 4.346 4.556 0.025 0.000 0.299 443 H C 2.179 177.440 175.328 -0.112 0.000 1.097 443 H CA 2.330 58.364 56.048 -0.023 0.000 1.311 443 H CB -0.220 29.508 29.762 -0.056 0.000 1.377 443 H HN 0.389 nan 8.280 nan 0.000 0.504 444 H N -1.331 117.547 119.070 -0.321 0.000 2.357 444 H HA -0.125 4.446 4.556 0.025 0.000 0.301 444 H C 2.092 177.102 175.328 -0.530 0.000 1.082 444 H CA 1.801 57.502 56.048 -0.579 0.000 1.342 444 H CB -0.604 28.616 29.762 -0.902 0.000 1.389 444 H HN 0.560 nan 8.280 nan 0.000 0.511 445 W N 0.712 121.660 121.300 -0.587 0.000 2.318 445 W HA -0.307 4.368 4.660 0.024 0.000 0.313 445 W C 2.401 178.751 176.519 -0.282 0.000 1.221 445 W CA 2.264 59.444 57.345 -0.275 0.000 1.266 445 W CB -0.357 29.087 29.460 -0.027 0.000 1.150 445 W HN 0.257 nan 8.180 nan 0.000 0.496 446 M N 1.022 120.553 119.600 -0.116 0.000 2.117 446 M HA -0.211 4.285 4.480 0.025 0.000 0.262 446 M C 2.009 178.016 176.300 -0.488 0.000 1.065 446 M CA 1.973 57.079 55.300 -0.323 0.000 1.114 446 M CB -0.846 31.696 32.600 -0.097 0.000 1.361 446 M HN 0.127 nan 8.290 nan 0.000 0.408 447 R N -0.323 119.855 120.500 -0.537 0.000 2.083 447 R HA -0.126 4.229 4.340 0.025 0.000 0.237 447 R C 2.275 178.268 176.300 -0.512 0.000 1.137 447 R CA 1.902 57.698 56.100 -0.507 0.000 0.951 447 R CB -0.390 29.599 30.300 -0.520 0.000 0.851 447 R HN 0.478 nan 8.270 nan 0.000 0.434 448 M N -0.316 118.898 119.600 -0.644 0.000 2.279 448 M HA -0.124 4.372 4.480 0.025 0.000 0.264 448 M C 2.089 178.079 176.300 -0.517 0.000 1.062 448 M CA 1.262 56.216 55.300 -0.576 0.000 1.099 448 M CB -0.054 32.234 32.600 -0.519 0.000 1.394 448 M HN 0.161 nan 8.290 nan 0.000 0.426 449 M N -0.689 118.537 119.600 -0.623 0.000 2.388 449 M HA -0.035 4.460 4.480 0.025 0.000 0.265 449 M C 2.105 178.153 176.300 -0.419 0.000 1.088 449 M CA 1.294 56.229 55.300 -0.608 0.000 1.134 449 M CB -0.513 31.495 32.600 -0.987 0.000 1.384 449 M HN 0.284 nan 8.290 nan 0.000 0.447 450 S N -1.422 114.053 115.700 -0.374 0.000 2.497 450 S HA 0.163 4.648 4.470 0.025 0.000 0.218 450 S C 0.466 174.945 174.600 -0.202 0.000 1.023 450 S CA -0.338 57.714 58.200 -0.247 0.000 0.913 450 S CB 0.160 63.232 63.200 -0.213 0.000 0.800 450 S HN 0.382 nan 8.310 nan 0.000 0.505 451 E N 2.854 122.907 120.200 -0.244 0.000 2.109 451 E HA 0.285 4.650 4.350 0.025 0.000 0.278 451 E C -1.959 174.498 176.600 -0.239 0.000 0.954 451 E CA -2.356 53.920 56.400 -0.206 0.000 0.779 451 E CB 1.622 31.204 29.700 -0.197 0.000 1.093 451 E HN 0.184 nan 8.360 nan 0.000 0.401 452 P HA -0.070 nan 4.420 nan 0.000 0.221 452 P C 0.393 177.578 177.300 -0.191 0.000 1.155 452 P CA 0.530 63.526 63.100 -0.173 0.000 0.812 452 P CB 0.515 32.153 31.700 -0.105 0.000 0.801 453 S N -1.387 114.223 115.700 -0.150 0.000 2.509 453 S HA 0.278 4.763 4.470 0.025 0.000 0.297 453 S C 0.239 174.793 174.600 -0.077 0.000 1.118 453 S CA -0.744 57.408 58.200 -0.081 0.000 1.074 453 S CB 0.345 63.541 63.200 -0.006 0.000 1.038 453 S HN 0.012 nan 8.310 nan 0.000 0.498 454 W N 3.145 124.464 121.300 0.032 0.000 2.611 454 W HA 0.045 4.720 4.660 0.025 0.000 0.251 454 W C 2.314 178.854 176.519 0.035 0.000 1.265 454 W CA 0.464 57.840 57.345 0.053 0.000 1.295 454 W CB -0.101 29.394 29.460 0.058 0.000 1.129 454 W HN 0.916 nan 8.180 nan 0.000 0.630 455 A N -0.038 122.910 122.820 0.213 0.000 1.972 455 A HA -0.227 4.109 4.320 0.025 0.000 0.219 455 A C 1.980 179.626 177.584 0.104 0.000 1.169 455 A CA 2.359 54.475 52.037 0.131 0.000 0.635 455 A CB -1.100 17.950 19.000 0.083 0.000 0.810 455 A HN 0.312 nan 8.150 nan 0.000 0.446 456 T N -3.380 111.226 114.554 0.086 0.000 3.040 456 T HA 0.248 4.613 4.350 0.025 0.000 0.252 456 T C 1.722 176.491 174.700 0.115 0.000 1.064 456 T CA 0.671 62.812 62.100 0.069 0.000 1.110 456 T CB -0.204 68.677 68.868 0.020 0.000 0.921 456 T HN 0.219 nan 8.240 nan 0.000 0.480 457 L N 0.993 122.309 121.223 0.154 0.000 2.209 457 L HA 0.208 4.563 4.340 0.025 0.000 0.207 457 L C 1.220 178.403 176.870 0.521 0.000 1.094 457 L CA 0.180 55.188 54.840 0.281 0.000 0.790 457 L CB -0.286 41.778 42.059 0.009 0.000 0.932 457 L HN 0.367 nan 8.230 nan 0.000 0.447 458 K N 1.219 121.857 120.400 0.397 0.000 2.524 458 K HA 0.052 4.388 4.320 0.025 0.000 0.279 458 K C -2.176 174.237 176.600 -0.312 0.000 0.993 458 K CA -1.171 55.151 56.287 0.058 0.000 1.030 458 K CB -0.607 31.910 32.500 0.030 0.000 0.891 458 K HN -0.154 nan 8.250 nan 0.000 0.488 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.461 63.100 -1.065 0.000 0.800 459 P CB 0.000 31.183 31.700 -0.862 0.000 0.726