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 1t8w_1_C DATA FIRST_RESID 8 DATA SEQUENCE LTPAQALDKL DALYEQSVVA LRNAIGNYIT SGELPDENAR KQGLFVYPSL DATA SEQUENCE TVTWDGSTTN PPKTRAFGRF THAGSYTTTI TRPTLFRSYL NEQLTLLYQD DATA SEQUENCE YGAHISVQPS QHEIPYPYVI DGSELTLDRS XSAGLTRYFP TTELXXXXXX DATA SEQUENCE XXXXXXXXXX FSPLSHFDAR RVDFSLARLR HYTGTPVEHF QPFVLFTNYT DATA SEQUENCE RYVDEFVRWG CSQILDPDSP YIALSCAGGN WITAETEAPE EAISDLAWKK DATA SEQUENCE HQXPAWHLIT ADGQGITLVN IGVGPSNAKT ICDHLAVLRP DVWLXIGHCG DATA SEQUENCE GLRESQAIGD YVLAHAYLRD DHVLDAVLPP DIPIPSIAEV QRALYDATKL DATA SEQUENCE VSGRPGEEVK QRLRTGTVVT TDDRNWELRY SASALRFNLS RAVAIDXESA DATA SEQUENCE TIAAQGYRFR VPYGTLLCVS DKPLHGEIKL PGQANRFYEG AISEHLQIGI DATA SEQUENCE RAIDLLRAEG DRLHSRKLRT FNEPPFR 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.844 176.870 -0.044 0.000 1.165 8 L CA 0.000 54.857 54.840 0.029 0.000 0.813 8 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 9 T N 0.753 115.220 114.554 -0.144 0.000 2.923 9 T HA 0.708 5.057 4.350 -0.000 0.000 0.281 9 T C -2.305 172.161 174.700 -0.390 0.000 0.995 9 T CA -1.607 60.220 62.100 -0.455 0.000 0.985 9 T CB 1.892 70.578 68.868 -0.304 0.000 1.114 9 T HN 0.452 nan 8.240 nan 0.000 0.548 10 P HA -0.095 nan 4.420 nan 0.000 0.208 10 P C 1.778 178.988 177.300 -0.150 0.000 1.180 10 P CA 2.152 65.089 63.100 -0.270 0.000 0.935 10 P CB -0.518 31.037 31.700 -0.242 0.000 0.785 11 A N -0.781 121.969 122.820 -0.117 0.000 1.958 11 A HA -0.347 3.972 4.320 -0.000 0.000 0.221 11 A C 2.248 179.804 177.584 -0.047 0.000 1.178 11 A CA 2.220 54.220 52.037 -0.062 0.000 0.642 11 A CB -1.536 17.439 19.000 -0.041 0.000 0.816 11 A HN 0.291 nan 8.150 nan 0.000 0.453 12 Q N -1.032 118.732 119.800 -0.061 0.000 2.016 12 Q HA -0.034 4.305 4.340 -0.000 0.000 0.200 12 Q C 2.547 178.531 176.000 -0.027 0.000 0.978 12 Q CA 1.295 57.077 55.803 -0.035 0.000 0.833 12 Q CB -0.402 28.316 28.738 -0.035 0.000 0.895 12 Q HN 0.687 nan 8.270 nan 0.000 0.427 13 A N 1.138 123.928 122.820 -0.049 0.000 1.892 13 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 13 A C 2.108 179.690 177.584 -0.003 0.000 1.188 13 A CA 1.350 53.370 52.037 -0.027 0.000 0.631 13 A CB -0.916 18.056 19.000 -0.046 0.000 0.822 13 A HN 0.308 nan 8.150 nan 0.000 0.447 14 L N -0.514 120.700 121.223 -0.014 0.000 2.013 14 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 14 L C 2.207 179.092 176.870 0.026 0.000 1.073 14 L CA 1.759 56.603 54.840 0.006 0.000 0.753 14 L CB -0.795 41.260 42.059 -0.007 0.000 0.890 14 L HN 0.370 nan 8.230 nan 0.000 0.432 15 D N -0.154 120.257 120.400 0.019 0.000 2.144 15 D HA -0.192 4.447 4.640 -0.000 0.000 0.200 15 D C 2.119 178.446 176.300 0.045 0.000 0.978 15 D CA 1.146 55.165 54.000 0.032 0.000 0.833 15 D CB -0.025 40.788 40.800 0.022 0.000 0.961 15 D HN 0.270 nan 8.370 nan 0.000 0.470 16 K N 0.464 120.887 120.400 0.040 0.000 2.155 16 K HA -0.033 4.286 4.320 -0.000 0.000 0.203 16 K C 2.262 178.907 176.600 0.075 0.000 1.052 16 K CA 0.348 56.666 56.287 0.051 0.000 0.948 16 K CB 0.029 32.553 32.500 0.040 0.000 0.728 16 K HN 0.065 nan 8.250 nan 0.000 0.448 17 L N 0.859 122.127 121.223 0.076 0.000 2.027 17 L HA -0.207 4.132 4.340 -0.000 0.000 0.206 17 L C 2.148 179.106 176.870 0.147 0.000 1.074 17 L CA 1.231 56.133 54.840 0.103 0.000 0.745 17 L CB -0.464 41.640 42.059 0.075 0.000 0.898 17 L HN 0.244 nan 8.230 nan 0.000 0.433 18 D N 0.140 120.613 120.400 0.122 0.000 2.106 18 D HA -0.229 4.410 4.640 -0.000 0.000 0.191 18 D C 2.130 178.529 176.300 0.166 0.000 0.997 18 D CA 1.762 55.853 54.000 0.153 0.000 0.834 18 D CB 0.001 40.863 40.800 0.103 0.000 0.956 18 D HN 0.342 nan 8.370 nan 0.000 0.448 19 A N 1.163 124.051 122.820 0.114 0.000 1.849 19 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 19 A C 2.534 180.181 177.584 0.104 0.000 1.202 19 A CA 1.266 53.358 52.037 0.092 0.000 0.629 19 A CB -1.092 17.949 19.000 0.067 0.000 0.834 19 A HN 0.240 nan 8.150 nan 0.000 0.447 20 L N -2.145 119.150 121.223 0.119 0.000 2.043 20 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 20 L C 2.619 179.585 176.870 0.159 0.000 1.075 20 L CA 2.115 57.031 54.840 0.126 0.000 0.752 20 L CB -0.570 41.570 42.059 0.135 0.000 0.891 20 L HN 0.640 nan 8.230 nan 0.000 0.432 21 Y N 1.070 121.418 120.300 0.080 0.000 2.070 21 Y HA -0.269 4.281 4.550 -0.001 0.000 0.279 21 Y C 2.671 178.609 175.900 0.063 0.000 1.134 21 Y CA 1.728 59.879 58.100 0.085 0.000 1.113 21 Y CB -0.291 38.233 38.460 0.107 0.000 0.981 21 Y HN 0.161 nan 8.280 nan 0.000 0.487 22 E N 0.373 120.564 120.200 -0.016 0.000 2.114 22 E HA -0.340 4.010 4.350 -0.000 0.000 0.199 22 E C 2.151 178.694 176.600 -0.096 0.000 1.008 22 E CA 1.719 58.061 56.400 -0.097 0.000 0.810 22 E CB -0.674 29.038 29.700 0.019 0.000 0.739 22 E HN 0.682 nan 8.360 nan 0.000 0.456 23 Q N 0.605 120.390 119.800 -0.026 0.000 2.014 23 Q HA -0.151 4.188 4.340 -0.000 0.000 0.207 23 Q C 2.325 178.320 176.000 -0.008 0.000 0.993 23 Q CA 2.136 57.938 55.803 -0.001 0.000 0.850 23 Q CB 0.028 28.784 28.738 0.030 0.000 0.916 23 Q HN 0.145 nan 8.270 nan 0.000 0.417 24 S N -0.167 115.521 115.700 -0.021 0.000 2.382 24 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 24 S C 1.861 176.433 174.600 -0.048 0.000 1.027 24 S CA 1.152 59.361 58.200 0.016 0.000 0.991 24 S CB -0.390 62.817 63.200 0.011 0.000 0.823 24 S HN 0.453 nan 8.310 nan 0.000 0.469 25 V N 1.722 121.500 119.914 -0.228 0.000 2.307 25 V HA -0.105 4.015 4.120 -0.000 0.000 0.245 25 V C 2.035 178.050 176.094 -0.131 0.000 1.045 25 V CA 1.711 63.863 62.300 -0.248 0.000 1.024 25 V CB -0.540 31.030 31.823 -0.422 0.000 0.651 25 V HN 0.363 nan 8.190 nan 0.000 0.449 26 V N 0.959 120.816 119.914 -0.096 0.000 2.332 26 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 26 V C 2.971 179.068 176.094 0.007 0.000 1.055 26 V CA 2.253 64.528 62.300 -0.042 0.000 1.038 26 V CB -1.420 30.389 31.823 -0.024 0.000 0.651 26 V HN 0.691 nan 8.190 nan 0.000 0.450 27 A N -0.594 122.261 122.820 0.059 0.000 1.883 27 A HA -0.200 4.119 4.320 -0.000 0.000 0.217 27 A C 2.297 180.019 177.584 0.230 0.000 1.186 27 A CA 2.045 54.189 52.037 0.178 0.000 0.624 27 A CB -0.570 18.579 19.000 0.247 0.000 0.822 27 A HN 0.472 nan 8.150 nan 0.000 0.444 28 L N -1.120 120.131 121.223 0.047 0.000 2.093 28 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 28 L C 2.830 179.541 176.870 -0.264 0.000 1.085 28 L CA 1.368 55.965 54.840 -0.405 0.000 0.755 28 L CB -0.337 41.418 42.059 -0.507 0.000 0.904 28 L HN 0.410 nan 8.230 nan 0.000 0.435 29 R N -0.381 120.030 120.500 -0.148 0.000 2.081 29 R HA -0.208 4.132 4.340 -0.000 0.000 0.235 29 R C 1.984 178.234 176.300 -0.083 0.000 1.131 29 R CA 1.825 57.851 56.100 -0.124 0.000 0.960 29 R CB -0.327 29.924 30.300 -0.082 0.000 0.856 29 R HN 0.407 nan 8.270 nan 0.000 0.436 30 N N 0.409 119.098 118.700 -0.019 0.000 2.025 30 N HA -0.180 4.560 4.740 -0.000 0.000 0.194 30 N C 1.689 177.236 175.510 0.062 0.000 1.044 30 N CA 1.888 54.956 53.050 0.030 0.000 0.851 30 N CB -0.223 38.306 38.487 0.070 0.000 1.036 30 N HN 0.226 nan 8.380 nan 0.000 0.422 31 A N 0.567 123.469 122.820 0.137 0.000 1.927 31 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 31 A C 2.257 179.949 177.584 0.179 0.000 1.185 31 A CA 1.431 53.636 52.037 0.281 0.000 0.639 31 A CB -0.942 18.397 19.000 0.565 0.000 0.820 31 A HN 0.410 nan 8.150 nan 0.000 0.451 32 I N -0.702 119.763 120.570 -0.175 0.000 2.252 32 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 32 I C 2.737 178.782 176.117 -0.120 0.000 1.102 32 I CA 1.063 62.100 61.300 -0.438 0.000 1.385 32 I CB -0.759 36.907 38.000 -0.557 0.000 1.064 32 I HN 0.415 nan 8.210 nan 0.000 0.414 33 G N 1.232 109.994 108.800 -0.064 0.000 2.446 33 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 33 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 33 G C 1.410 176.324 174.900 0.024 0.000 1.168 33 G CA 0.828 45.915 45.100 -0.021 0.000 0.771 33 G HN 0.313 nan 8.290 nan 0.000 0.551 34 N N -0.106 118.633 118.700 0.066 0.000 2.104 34 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 34 N C 1.869 177.441 175.510 0.104 0.000 1.024 34 N CA 1.309 54.409 53.050 0.083 0.000 0.853 34 N CB -0.621 37.935 38.487 0.115 0.000 1.008 34 N HN 0.496 nan 8.380 nan 0.000 0.424 35 Y N 1.458 121.806 120.300 0.081 0.000 2.274 35 Y HA -0.010 4.540 4.550 -0.001 0.000 0.290 35 Y C 2.155 178.077 175.900 0.036 0.000 1.145 35 Y CA 1.147 59.312 58.100 0.108 0.000 1.203 35 Y CB -0.189 38.430 38.460 0.264 0.000 0.984 35 Y HN -0.016 nan 8.280 nan 0.000 0.533 36 I N -0.557 120.034 120.570 0.036 0.000 2.286 36 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 36 I C 2.422 178.484 176.117 -0.093 0.000 1.104 36 I CA 1.675 62.949 61.300 -0.044 0.000 1.397 36 I CB -0.615 37.382 38.000 -0.005 0.000 1.072 36 I HN 0.360 nan 8.210 nan 0.000 0.417 37 T N -1.886 112.631 114.554 -0.063 0.000 2.781 37 T HA -0.068 4.282 4.350 -0.000 0.000 0.252 37 T C 1.942 176.595 174.700 -0.078 0.000 1.039 37 T CA 1.225 63.290 62.100 -0.058 0.000 1.147 37 T CB -0.497 68.352 68.868 -0.031 0.000 0.865 37 T HN 0.370 nan 8.240 nan 0.000 0.423 38 S N 0.349 116.003 115.700 -0.078 0.000 2.468 38 S HA 0.503 4.973 4.470 -0.000 0.000 0.226 38 S C 1.930 176.447 174.600 -0.138 0.000 1.051 38 S CA 0.492 58.643 58.200 -0.082 0.000 0.943 38 S CB -0.214 62.960 63.200 -0.043 0.000 0.810 38 S HN 1.434 nan 8.310 nan 0.000 0.509 39 G N 1.222 109.895 108.800 -0.212 0.000 2.154 39 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.186 39 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.186 39 G C -0.271 174.548 174.900 -0.135 0.000 1.000 39 G CA 0.017 44.896 45.100 -0.369 0.000 0.664 39 G HN 0.686 nan 8.290 nan 0.000 0.513 40 E N 0.181 120.375 120.200 -0.011 0.000 2.373 40 E HA 0.510 4.860 4.350 -0.000 0.000 0.267 40 E C -0.143 176.568 176.600 0.185 0.000 1.032 40 E CA -0.483 55.955 56.400 0.063 0.000 0.889 40 E CB 0.412 30.145 29.700 0.054 0.000 0.984 40 E HN 0.145 nan 8.360 nan 0.000 0.425 41 L N 5.119 126.387 121.223 0.074 0.000 2.334 41 L HA 0.477 4.817 4.340 -0.000 0.000 0.270 41 L C -2.139 174.725 176.870 -0.010 0.000 1.018 41 L CA -1.919 52.917 54.840 -0.006 0.000 0.811 41 L CB 1.094 43.024 42.059 -0.214 0.000 1.271 41 L HN 0.581 nan 8.230 nan 0.000 0.443 42 P HA 0.208 nan 4.420 nan 0.000 0.277 42 P C -1.484 175.774 177.300 -0.069 0.000 1.240 42 P CA -0.605 62.504 63.100 0.014 0.000 0.798 42 P CB 0.404 32.182 31.700 0.130 0.000 0.979 43 D N 2.430 122.788 120.400 -0.070 0.000 2.343 43 D HA -0.027 4.613 4.640 -0.000 0.000 0.255 43 D C 0.542 176.780 176.300 -0.102 0.000 1.187 43 D CA -0.227 53.725 54.000 -0.079 0.000 0.875 43 D CB 0.878 41.641 40.800 -0.061 0.000 1.136 43 D HN 0.208 nan 8.370 nan 0.000 0.469 44 E N 2.609 122.756 120.200 -0.088 0.000 2.284 44 E HA -0.262 4.087 4.350 -0.000 0.000 0.200 44 E C 1.281 177.830 176.600 -0.084 0.000 1.008 44 E CA 0.919 57.270 56.400 -0.082 0.000 0.829 44 E CB -0.196 29.471 29.700 -0.055 0.000 0.744 44 E HN 0.672 nan 8.360 nan 0.000 0.491 45 N N 0.484 119.137 118.700 -0.078 0.000 2.135 45 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 45 N C 1.637 177.093 175.510 -0.089 0.000 1.027 45 N CA 1.621 54.630 53.050 -0.069 0.000 0.849 45 N CB -0.166 38.289 38.487 -0.053 0.000 1.002 45 N HN 0.105 nan 8.380 nan 0.000 0.425 46 A N 0.539 123.290 122.820 -0.115 0.000 1.969 46 A HA -0.044 4.275 4.320 -0.000 0.000 0.218 46 A C 2.186 179.645 177.584 -0.208 0.000 1.169 46 A CA 0.987 52.940 52.037 -0.141 0.000 0.635 46 A CB -0.415 18.497 19.000 -0.147 0.000 0.810 46 A HN 0.335 nan 8.150 nan 0.000 0.445 47 R N -0.329 120.012 120.500 -0.265 0.000 2.075 47 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 47 R C 1.508 177.713 176.300 -0.158 0.000 1.126 47 R CA 1.198 57.107 56.100 -0.319 0.000 0.963 47 R CB -0.167 29.948 30.300 -0.308 0.000 0.858 47 R HN 0.212 nan 8.270 nan 0.000 0.435 48 K N 0.540 120.876 120.400 -0.107 0.000 2.442 48 K HA -0.108 4.211 4.320 -0.000 0.000 0.198 48 K C 1.454 178.022 176.600 -0.054 0.000 1.042 48 K CA 0.903 57.153 56.287 -0.062 0.000 0.958 48 K CB 0.120 32.592 32.500 -0.048 0.000 0.766 48 K HN 0.075 nan 8.250 nan 0.000 0.474 49 Q N -0.219 119.538 119.800 -0.071 0.000 2.319 49 Q HA 0.155 4.495 4.340 -0.000 0.000 0.202 49 Q C 0.112 176.086 176.000 -0.043 0.000 0.896 49 Q CA 0.386 56.159 55.803 -0.050 0.000 0.942 49 Q CB 0.565 29.271 28.738 -0.053 0.000 1.083 49 Q HN 0.398 nan 8.270 nan 0.000 0.510 50 G N 0.282 109.050 108.800 -0.054 0.000 2.207 50 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 50 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 50 G C 0.343 175.218 174.900 -0.041 0.000 1.053 50 G CA 0.304 45.391 45.100 -0.021 0.000 0.764 50 G HN 0.381 nan 8.290 nan 0.000 0.495 51 L N -0.940 120.192 121.223 -0.152 0.000 2.005 51 L HA 0.268 4.608 4.340 -0.000 0.000 0.207 51 L C 1.822 178.679 176.870 -0.021 0.000 1.072 51 L CA 1.524 56.225 54.840 -0.231 0.000 0.744 51 L CB -0.039 41.643 42.059 -0.628 0.000 0.895 51 L HN 0.424 nan 8.230 nan 0.000 0.433 52 F N -0.504 119.457 119.950 0.017 0.000 2.983 52 F HA 0.245 4.772 4.527 -0.000 0.000 0.307 52 F C -0.006 175.783 175.800 -0.019 0.000 1.218 52 F CA -0.791 57.210 58.000 0.000 0.000 1.323 52 F CB 0.555 39.581 39.000 0.043 0.000 0.989 52 F HN -0.201 nan 8.300 nan 0.000 0.509 53 V N 0.131 120.133 119.914 0.147 0.000 2.630 53 V HA 0.265 4.385 4.120 -0.000 0.000 0.305 53 V C -0.167 176.017 176.094 0.150 0.000 1.046 53 V CA -1.030 61.354 62.300 0.139 0.000 0.934 53 V CB 1.703 33.607 31.823 0.134 0.000 1.003 53 V HN 0.124 nan 8.190 nan 0.000 0.451 54 Y N 4.294 124.731 120.300 0.228 0.000 2.397 54 Y HA 0.262 4.811 4.550 -0.001 0.000 0.335 54 Y C -1.865 174.153 175.900 0.195 0.000 1.213 54 Y CA -1.555 56.697 58.100 0.254 0.000 1.391 54 Y CB 0.272 38.866 38.460 0.224 0.000 1.293 54 Y HN 0.457 nan 8.280 nan 0.000 0.557 55 P HA 0.045 nan 4.420 nan 0.000 0.272 55 P C -0.885 176.529 177.300 0.191 0.000 1.230 55 P CA -0.192 63.047 63.100 0.231 0.000 0.788 55 P CB 0.852 32.675 31.700 0.205 0.000 0.949 56 S N 1.198 116.979 115.700 0.135 0.000 2.482 56 S HA 0.645 5.114 4.470 -0.000 0.000 0.303 56 S C -1.327 173.318 174.600 0.076 0.000 1.091 56 S CA -0.596 57.667 58.200 0.105 0.000 1.057 56 S CB 0.031 63.289 63.200 0.097 0.000 1.031 56 S HN 0.283 nan 8.310 nan 0.000 0.485 57 L N 4.674 125.932 121.223 0.058 0.000 2.325 57 L HA 0.699 5.039 4.340 -0.000 0.000 0.281 57 L C -0.733 176.160 176.870 0.039 0.000 1.004 57 L CA 0.285 55.156 54.840 0.052 0.000 0.823 57 L CB 1.801 43.902 42.059 0.070 0.000 1.236 57 L HN 0.682 nan 8.230 nan 0.000 0.415 58 T N 4.183 118.765 114.554 0.047 0.000 2.861 58 T HA 0.698 5.048 4.350 -0.000 0.000 0.287 58 T C -1.042 173.708 174.700 0.084 0.000 1.003 58 T CA -0.475 61.666 62.100 0.067 0.000 0.977 58 T CB 1.784 70.699 68.868 0.078 0.000 0.996 58 T HN 0.298 nan 8.240 nan 0.000 0.448 59 V N 3.439 123.445 119.914 0.154 0.000 2.483 59 V HA 0.535 4.654 4.120 -0.000 0.000 0.297 59 V C -0.064 176.218 176.094 0.312 0.000 1.027 59 V CA -0.758 61.673 62.300 0.218 0.000 0.855 59 V CB 2.000 33.974 31.823 0.252 0.000 0.995 59 V HN 1.036 nan 8.190 nan 0.000 0.424 60 T N 3.500 118.225 114.554 0.285 0.000 2.859 60 T HA 0.559 4.909 4.350 -0.000 0.000 0.281 60 T C -1.252 173.592 174.700 0.240 0.000 1.005 60 T CA -0.407 61.857 62.100 0.274 0.000 1.025 60 T CB 1.706 70.730 68.868 0.260 0.000 0.977 60 T HN 0.674 nan 8.240 nan 0.000 0.458 61 W N 4.033 125.255 121.300 -0.130 0.000 2.830 61 W HA 0.340 4.999 4.660 -0.000 0.000 0.335 61 W C 0.487 176.926 176.519 -0.134 0.000 1.043 61 W CA -1.387 55.789 57.345 -0.282 0.000 1.239 61 W CB 1.219 30.120 29.460 -0.931 0.000 1.378 61 W HN 0.803 nan 8.180 nan 0.000 0.456 62 D N 2.540 122.655 120.400 -0.475 0.000 2.264 62 D HA -0.015 4.624 4.640 -0.000 0.000 0.208 62 D C 1.559 177.395 176.300 -0.774 0.000 0.966 62 D CA 1.315 55.025 54.000 -0.483 0.000 0.864 62 D CB -0.123 40.470 40.800 -0.345 0.000 0.933 62 D HN 0.890 nan 8.370 nan 0.000 0.499 63 G N -0.118 107.631 108.800 -1.752 0.000 2.175 63 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.244 63 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.244 63 G C 0.146 174.380 174.900 -1.111 0.000 0.982 63 G CA 0.215 44.175 45.100 -1.900 0.000 0.641 63 G HN 0.404 nan 8.290 nan 0.000 0.527 64 S N 1.350 116.572 115.700 -0.798 0.000 2.474 64 S HA 0.668 5.138 4.470 -0.000 0.000 0.320 64 S C -0.130 174.395 174.600 -0.125 0.000 1.067 64 S CA -0.021 57.985 58.200 -0.323 0.000 1.127 64 S CB 1.622 64.682 63.200 -0.233 0.000 0.971 64 S HN 0.451 nan 8.310 nan 0.000 0.472 65 T N 1.603 116.177 114.554 0.032 0.000 2.971 65 T HA 0.256 4.606 4.350 -0.000 0.000 0.304 65 T C 1.535 176.259 174.700 0.040 0.000 1.038 65 T CA -0.818 61.340 62.100 0.096 0.000 1.007 65 T CB 1.710 70.709 68.868 0.218 0.000 1.055 65 T HN 0.565 nan 8.240 nan 0.000 0.451 66 T N 0.752 115.308 114.554 0.003 0.000 2.544 66 T HA -0.167 4.183 4.350 -0.000 0.000 0.264 66 T C 0.893 175.586 174.700 -0.011 0.000 1.096 66 T CA 1.401 63.496 62.100 -0.007 0.000 1.181 66 T CB -0.383 68.475 68.868 -0.016 0.000 0.864 66 T HN 0.706 nan 8.240 nan 0.000 0.415 67 N N 1.954 120.634 118.700 -0.034 0.000 2.904 67 N HA 0.358 5.098 4.740 -0.000 0.000 0.257 67 N C -3.515 171.938 175.510 -0.095 0.000 1.363 67 N CA -1.655 51.368 53.050 -0.045 0.000 0.856 67 N CB 0.875 39.337 38.487 -0.042 0.000 1.166 67 N HN 0.227 nan 8.380 nan 0.000 0.499 68 P HA 0.248 nan 4.420 nan 0.000 0.268 68 P C -2.478 174.728 177.300 -0.157 0.000 1.204 68 P CA -0.639 62.312 63.100 -0.248 0.000 0.768 68 P CB 0.078 31.719 31.700 -0.098 0.000 0.842 69 P HA 0.049 nan 4.420 nan 0.000 0.264 69 P C 0.347 177.635 177.300 -0.021 0.000 1.229 69 P CA 0.343 63.396 63.100 -0.078 0.000 0.780 69 P CB 0.314 31.977 31.700 -0.061 0.000 0.808 70 K N 1.445 121.829 120.400 -0.027 0.000 2.374 70 K HA 0.151 4.471 4.320 -0.000 0.000 0.202 70 K C 0.909 177.488 176.600 -0.036 0.000 1.040 70 K CA 0.388 56.667 56.287 -0.014 0.000 1.085 70 K CB 0.368 32.870 32.500 0.002 0.000 0.873 70 K HN 0.278 nan 8.250 nan 0.000 0.539 71 T N 0.065 114.587 114.554 -0.053 0.000 3.000 71 T HA 0.092 4.442 4.350 -0.000 0.000 0.248 71 T C 0.913 175.558 174.700 -0.092 0.000 1.034 71 T CA -0.147 61.917 62.100 -0.061 0.000 1.060 71 T CB 0.595 69.432 68.868 -0.053 0.000 0.983 71 T HN 0.115 nan 8.240 nan 0.000 0.482 72 R N 1.158 121.580 120.500 -0.130 0.000 2.623 72 R HA 0.315 4.655 4.340 -0.000 0.000 0.271 72 R C 1.378 177.543 176.300 -0.226 0.000 1.043 72 R CA 0.309 56.272 56.100 -0.228 0.000 1.083 72 R CB 0.316 30.436 30.300 -0.300 0.000 0.974 72 R HN 0.204 nan 8.270 nan 0.000 0.436 73 A N 5.240 127.898 122.820 -0.270 0.000 1.872 73 A HA 0.008 4.327 4.320 -0.000 0.000 0.214 73 A C 0.415 177.957 177.584 -0.071 0.000 1.187 73 A CA 0.952 52.921 52.037 -0.114 0.000 0.614 73 A CB -0.331 18.696 19.000 0.045 0.000 0.826 73 A HN 0.672 nan 8.150 nan 0.000 0.442 74 F N -3.923 115.986 119.950 -0.068 0.000 2.613 74 F HA 0.665 5.192 4.527 -0.001 0.000 0.342 74 F C 0.924 176.622 175.800 -0.169 0.000 1.066 74 F CA -1.332 56.603 58.000 -0.107 0.000 1.002 74 F CB 0.419 39.358 39.000 -0.102 0.000 1.319 74 F HN 0.536 nan 8.300 nan 0.000 0.495 75 G N 1.434 110.280 108.800 0.078 0.000 2.314 75 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.292 75 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.292 75 G C -0.324 174.311 174.900 -0.441 0.000 1.059 75 G CA -0.075 44.929 45.100 -0.159 0.000 0.982 75 G HN 0.793 nan 8.290 nan 0.000 0.505 76 R N -1.560 118.601 120.500 -0.566 0.000 2.888 76 R HA 0.725 5.064 4.340 -0.000 0.000 0.266 76 R C -1.135 174.571 176.300 -0.991 0.000 1.020 76 R CA -0.924 54.774 56.100 -0.670 0.000 0.963 76 R CB 1.250 31.395 30.300 -0.258 0.000 1.197 76 R HN 0.070 nan 8.270 nan 0.000 0.481 77 F N -0.228 119.213 119.950 -0.848 0.000 2.444 77 F HA 0.276 4.803 4.527 -0.000 0.000 0.342 77 F C 1.342 176.945 175.800 -0.329 0.000 1.121 77 F CA -0.410 57.128 58.000 -0.770 0.000 0.997 77 F CB 2.218 40.502 39.000 -1.194 0.000 1.130 77 F HN 0.474 nan 8.300 nan 0.000 0.454 78 T N 0.795 115.325 114.554 -0.039 0.000 2.942 78 T HA -0.038 4.312 4.350 -0.000 0.000 0.265 78 T C -0.164 174.696 174.700 0.267 0.000 1.062 78 T CA 1.336 63.490 62.100 0.090 0.000 1.139 78 T CB -0.363 68.575 68.868 0.117 0.000 0.883 78 T HN 0.726 nan 8.240 nan 0.000 0.468 79 H N -1.493 117.837 119.070 0.433 0.000 2.933 79 H HA 0.775 5.331 4.556 -0.000 0.000 0.310 79 H C -0.962 174.739 175.328 0.621 0.000 1.351 79 H CA -1.210 55.107 56.048 0.448 0.000 1.137 79 H CB 0.643 30.580 29.762 0.291 0.000 1.853 79 H HN -0.008 nan 8.280 nan 0.000 0.539 80 A N 0.005 123.207 122.820 0.637 0.000 2.293 80 A HA 0.836 5.155 4.320 -0.000 0.000 0.302 80 A C 0.662 178.504 177.584 0.430 0.000 1.119 80 A CA 0.194 52.495 52.037 0.440 0.000 0.823 80 A CB -0.030 18.952 19.000 -0.031 0.000 1.097 80 A HN 1.672 nan 8.150 nan 0.000 0.491 81 G N -0.661 108.321 108.800 0.304 0.000 2.350 81 G HA2 0.411 4.371 3.960 -0.000 0.000 0.282 81 G HA3 0.411 4.371 3.960 -0.000 0.000 0.282 81 G C -0.845 174.149 174.900 0.157 0.000 1.314 81 G CA -0.169 45.028 45.100 0.161 0.000 0.915 81 G HN 1.117 nan 8.290 nan 0.000 0.499 82 S N -0.185 115.539 115.700 0.040 0.000 2.449 82 S HA 0.714 5.183 4.470 -0.000 0.000 0.310 82 S C -1.424 173.174 174.600 -0.004 0.000 1.096 82 S CA -0.266 58.006 58.200 0.120 0.000 1.095 82 S CB 0.866 64.139 63.200 0.122 0.000 1.007 82 S HN 0.449 nan 8.310 nan 0.000 0.474 83 Y N 1.245 121.634 120.300 0.148 0.000 2.335 83 Y HA 0.624 5.174 4.550 -0.000 0.000 0.338 83 Y C 0.774 176.671 175.900 -0.006 0.000 0.977 83 Y CA -0.542 57.599 58.100 0.069 0.000 1.114 83 Y CB 1.900 40.386 38.460 0.043 0.000 1.182 83 Y HN 0.523 nan 8.280 nan 0.000 0.463 84 T N 0.949 115.547 114.554 0.074 0.000 2.864 84 T HA 0.792 5.141 4.350 -0.000 0.000 0.289 84 T C -1.212 173.458 174.700 -0.049 0.000 1.082 84 T CA -0.416 61.694 62.100 0.016 0.000 1.009 84 T CB 1.864 70.759 68.868 0.045 0.000 1.234 84 T HN 0.690 nan 8.240 nan 0.000 0.526 85 T N 0.936 115.467 114.554 -0.038 0.000 3.094 85 T HA 0.439 4.788 4.350 -0.000 0.000 0.373 85 T C -0.907 173.783 174.700 -0.017 0.000 1.806 85 T CA -0.226 61.841 62.100 -0.055 0.000 1.107 85 T CB 0.571 69.364 68.868 -0.125 0.000 1.632 85 T HN 0.998 nan 8.240 nan 0.000 0.488 86 T N 3.016 117.556 114.554 -0.023 0.000 2.899 86 T HA 0.684 5.034 4.350 -0.000 0.000 0.295 86 T C 0.172 174.821 174.700 -0.084 0.000 1.033 86 T CA -0.776 61.316 62.100 -0.013 0.000 1.084 86 T CB 0.368 69.201 68.868 -0.059 0.000 0.979 86 T HN 0.489 nan 8.240 nan 0.000 0.532 87 I N 1.046 121.599 120.570 -0.028 0.000 2.740 87 I HA 0.627 4.797 4.170 -0.000 0.000 0.303 87 I C 0.381 176.459 176.117 -0.065 0.000 1.044 87 I CA -0.530 60.728 61.300 -0.069 0.000 1.064 87 I CB 2.001 39.998 38.000 -0.006 0.000 1.249 87 I HN 0.883 nan 8.210 nan 0.000 0.433 88 T N 4.014 118.457 114.554 -0.186 0.000 2.868 88 T HA 0.391 4.741 4.350 -0.000 0.000 0.306 88 T C -0.598 173.890 174.700 -0.353 0.000 1.224 88 T CA -0.477 61.463 62.100 -0.267 0.000 1.012 88 T CB 0.938 69.796 68.868 -0.017 0.000 1.221 88 T HN 0.618 nan 8.240 nan 0.000 0.499 89 R N 1.371 121.417 120.500 -0.757 0.000 3.158 89 R HA -0.133 4.207 4.340 -0.000 0.000 0.244 89 R C -2.340 173.945 176.300 -0.025 0.000 0.900 89 R CA 0.486 56.430 56.100 -0.260 0.000 0.618 89 R CB -2.091 28.240 30.300 0.051 0.000 1.061 89 R HN 0.579 nan 8.270 nan 0.000 0.471 90 P HA -0.125 nan 4.420 nan 0.000 0.218 90 P C 1.265 178.611 177.300 0.077 0.000 1.148 90 P CA 1.294 64.413 63.100 0.031 0.000 0.822 90 P CB 0.167 31.876 31.700 0.015 0.000 0.784 91 T N -0.192 114.394 114.554 0.054 0.000 2.777 91 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 91 T C 1.641 176.335 174.700 -0.010 0.000 1.040 91 T CA 0.938 63.060 62.100 0.038 0.000 1.141 91 T CB -0.867 68.030 68.868 0.048 0.000 0.868 91 T HN 0.037 nan 8.240 nan 0.000 0.444 92 L N 0.212 121.397 121.223 -0.063 0.000 2.141 92 L HA 0.144 4.483 4.340 -0.000 0.000 0.209 92 L C 1.202 177.851 176.870 -0.370 0.000 1.094 92 L CA 1.711 56.401 54.840 -0.249 0.000 0.763 92 L CB -0.550 41.276 42.059 -0.389 0.000 0.908 92 L HN 0.177 nan 8.230 nan 0.000 0.437 93 F N -1.091 118.842 119.950 -0.028 0.000 2.664 93 F HA 0.233 4.760 4.527 -0.000 0.000 0.303 93 F C 2.107 177.928 175.800 0.034 0.000 1.092 93 F CA 0.032 58.041 58.000 0.016 0.000 1.305 93 F CB -0.299 38.723 39.000 0.037 0.000 1.054 93 F HN 0.030 nan 8.300 nan 0.000 0.565 94 R N 0.992 121.564 120.500 0.120 0.000 2.162 94 R HA -0.242 4.098 4.340 -0.000 0.000 0.245 94 R C 1.980 178.308 176.300 0.046 0.000 1.129 94 R CA 2.601 58.741 56.100 0.066 0.000 0.940 94 R CB -1.111 29.209 30.300 0.033 0.000 0.875 94 R HN 0.132 nan 8.270 nan 0.000 0.437 95 S N -0.615 115.113 115.700 0.047 0.000 2.351 95 S HA -0.201 4.268 4.470 -0.000 0.000 0.220 95 S C 1.670 176.282 174.600 0.021 0.000 1.035 95 S CA 1.406 59.624 58.200 0.029 0.000 1.031 95 S CB -0.832 62.390 63.200 0.037 0.000 0.928 95 S HN 0.536 nan 8.310 nan 0.000 0.433 96 Y N 2.291 122.567 120.300 -0.040 0.000 2.128 96 Y HA -0.148 4.401 4.550 -0.001 0.000 0.284 96 Y C 1.983 177.777 175.900 -0.177 0.000 1.154 96 Y CA 1.354 59.401 58.100 -0.089 0.000 1.149 96 Y CB -0.599 37.873 38.460 0.018 0.000 0.976 96 Y HN 0.137 nan 8.280 nan 0.000 0.505 97 L N 0.108 121.232 121.223 -0.165 0.000 2.046 97 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 97 L C 2.362 179.043 176.870 -0.316 0.000 1.077 97 L CA 1.790 56.445 54.840 -0.309 0.000 0.747 97 L CB -0.751 41.277 42.059 -0.052 0.000 0.896 97 L HN 0.325 nan 8.230 nan 0.000 0.432 98 N N 0.304 118.894 118.700 -0.183 0.000 2.028 98 N HA -0.277 4.463 4.740 -0.000 0.000 0.194 98 N C 1.850 177.243 175.510 -0.195 0.000 1.050 98 N CA 1.795 54.755 53.050 -0.150 0.000 0.848 98 N CB -0.200 38.239 38.487 -0.082 0.000 1.038 98 N HN 0.246 nan 8.380 nan 0.000 0.423 99 E N -0.527 119.554 120.200 -0.199 0.000 2.136 99 E HA -0.309 4.041 4.350 -0.000 0.000 0.202 99 E C 1.552 177.985 176.600 -0.279 0.000 1.019 99 E CA 1.389 57.673 56.400 -0.194 0.000 0.819 99 E CB -0.056 29.534 29.700 -0.183 0.000 0.739 99 E HN 0.495 nan 8.360 nan 0.000 0.458 100 Q N 0.176 119.661 119.800 -0.524 0.000 2.049 100 Q HA -0.049 4.291 4.340 -0.000 0.000 0.198 100 Q C 2.575 178.320 176.000 -0.426 0.000 0.971 100 Q CA 0.782 56.187 55.803 -0.664 0.000 0.833 100 Q CB -0.351 27.537 28.738 -1.416 0.000 0.896 100 Q HN 0.405 nan 8.270 nan 0.000 0.434 101 L N 0.442 121.448 121.223 -0.361 0.000 2.046 101 L HA -0.188 4.151 4.340 -0.000 0.000 0.208 101 L C 2.424 179.284 176.870 -0.018 0.000 1.077 101 L CA 1.347 56.116 54.840 -0.118 0.000 0.747 101 L CB -0.703 41.294 42.059 -0.102 0.000 0.896 101 L HN 0.231 nan 8.230 nan 0.000 0.432 102 T N 0.404 114.928 114.554 -0.049 0.000 2.665 102 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 102 T C 1.941 176.707 174.700 0.110 0.000 1.035 102 T CA 1.425 63.554 62.100 0.048 0.000 1.151 102 T CB -0.304 68.567 68.868 0.006 0.000 0.862 102 T HN 0.186 nan 8.240 nan 0.000 0.438 103 L N 0.425 121.671 121.223 0.038 0.000 1.970 103 L HA -0.104 4.235 4.340 -0.000 0.000 0.212 103 L C 2.525 179.471 176.870 0.127 0.000 1.071 103 L CA 1.448 56.326 54.840 0.063 0.000 0.751 103 L CB -0.682 41.387 42.059 0.017 0.000 0.889 103 L HN 0.273 nan 8.230 nan 0.000 0.432 104 L N -1.815 119.457 121.223 0.083 0.000 2.265 104 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 104 L C 2.507 179.572 176.870 0.325 0.000 1.117 104 L CA 0.923 55.854 54.840 0.150 0.000 0.782 104 L CB -0.625 41.478 42.059 0.072 0.000 0.914 104 L HN 0.260 nan 8.230 nan 0.000 0.441 105 Y N 0.730 121.114 120.300 0.139 0.000 2.243 105 Y HA -0.153 4.396 4.550 -0.001 0.000 0.293 105 Y C 2.490 178.478 175.900 0.147 0.000 1.124 105 Y CA 1.261 59.447 58.100 0.144 0.000 1.159 105 Y CB 0.017 38.531 38.460 0.090 0.000 1.008 105 Y HN 0.198 nan 8.280 nan 0.000 0.527 106 Q N -0.325 119.563 119.800 0.146 0.000 1.962 106 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 106 Q C 1.736 177.768 176.000 0.054 0.000 0.979 106 Q CA 0.881 56.702 55.803 0.030 0.000 0.847 106 Q CB -0.355 28.428 28.738 0.074 0.000 0.906 106 Q HN 0.310 nan 8.270 nan 0.000 0.458 107 D N -0.022 120.429 120.400 0.084 0.000 2.254 107 D HA -0.195 4.445 4.640 -0.000 0.000 0.201 107 D C 1.122 177.384 176.300 -0.064 0.000 0.998 107 D CA 1.636 55.646 54.000 0.017 0.000 0.885 107 D CB -0.019 40.812 40.800 0.050 0.000 0.915 107 D HN 0.342 nan 8.370 nan 0.000 0.460 108 Y N -0.924 119.424 120.300 0.079 0.000 2.471 108 Y HA 0.317 4.867 4.550 -0.001 0.000 0.249 108 Y C 1.281 177.351 175.900 0.284 0.000 1.116 108 Y CA -0.031 58.176 58.100 0.177 0.000 1.240 108 Y CB 0.807 39.258 38.460 -0.015 0.000 1.251 108 Y HN -0.068 nan 8.280 nan 0.000 0.527 109 G N 1.908 110.857 108.800 0.248 0.000 2.354 109 G HA2 -0.025 3.934 3.960 -0.000 0.000 0.278 109 G HA3 -0.025 3.934 3.960 -0.000 0.000 0.278 109 G C 0.018 175.075 174.900 0.261 0.000 0.953 109 G CA 0.263 45.427 45.100 0.107 0.000 1.346 109 G HN 0.592 nan 8.290 nan 0.000 0.467 110 A N 1.312 124.322 122.820 0.318 0.000 2.281 110 A HA 0.775 5.094 4.320 -0.000 0.000 0.329 110 A C 0.005 177.828 177.584 0.398 0.000 1.122 110 A CA -0.527 51.742 52.037 0.386 0.000 0.850 110 A CB 1.013 20.259 19.000 0.411 0.000 1.207 110 A HN 1.276 nan 8.150 nan 0.000 0.495 111 H N 1.144 120.360 119.070 0.243 0.000 2.690 111 H HA 0.532 5.088 4.556 -0.000 0.000 0.289 111 H C -0.611 174.837 175.328 0.200 0.000 1.089 111 H CA -0.450 55.723 56.048 0.208 0.000 1.299 111 H CB -0.266 29.581 29.762 0.142 0.000 1.405 111 H HN 0.435 nan 8.280 nan 0.000 0.463 112 I N 4.231 124.729 120.570 -0.121 0.000 2.396 112 I HA 0.250 4.420 4.170 -0.000 0.000 0.292 112 I C -0.102 175.826 176.117 -0.316 0.000 0.999 112 I CA -0.431 60.786 61.300 -0.138 0.000 1.310 112 I CB 1.211 39.186 38.000 -0.042 0.000 1.404 112 I HN 0.654 nan 8.210 nan 0.000 0.496 113 S N 4.769 120.362 115.700 -0.179 0.000 2.546 113 S HA 0.699 5.168 4.470 -0.000 0.000 0.272 113 S C -1.032 173.556 174.600 -0.020 0.000 1.140 113 S CA -0.789 57.340 58.200 -0.118 0.000 0.920 113 S CB 1.759 64.892 63.200 -0.113 0.000 1.083 113 S HN 0.262 nan 8.310 nan 0.000 0.476 114 V N 3.931 123.847 119.914 0.005 0.000 2.495 114 V HA 0.864 4.984 4.120 -0.000 0.000 0.298 114 V C -0.903 175.219 176.094 0.048 0.000 1.031 114 V CA -0.323 61.998 62.300 0.035 0.000 0.871 114 V CB 1.400 33.246 31.823 0.038 0.000 0.988 114 V HN 1.054 nan 8.190 nan 0.000 0.432 115 Q N 3.897 123.734 119.800 0.062 0.000 2.594 115 Q HA 0.427 4.767 4.340 -0.000 0.000 0.278 115 Q C -3.336 172.710 176.000 0.078 0.000 0.961 115 Q CA -2.094 53.747 55.803 0.064 0.000 0.844 115 Q CB 1.337 30.108 28.738 0.055 0.000 1.475 115 Q HN 0.373 nan 8.270 nan 0.000 0.389 116 P HA -0.024 nan 4.420 nan 0.000 0.261 116 P C -0.112 177.234 177.300 0.077 0.000 1.165 116 P CA 0.891 64.042 63.100 0.084 0.000 0.759 116 P CB 0.551 32.286 31.700 0.059 0.000 0.772 117 S N 2.913 118.677 115.700 0.107 0.000 2.666 117 S HA 0.251 4.721 4.470 -0.000 0.000 0.279 117 S C 0.637 175.240 174.600 0.005 0.000 1.149 117 S CA -0.380 57.865 58.200 0.076 0.000 1.020 117 S CB 0.673 63.974 63.200 0.167 0.000 1.127 117 S HN 0.315 nan 8.310 nan 0.000 0.537 118 Q N 0.282 119.991 119.800 -0.153 0.000 2.220 118 Q HA 0.256 4.595 4.340 -0.000 0.000 0.205 118 Q C -0.676 175.157 176.000 -0.278 0.000 0.865 118 Q CA 0.151 55.816 55.803 -0.230 0.000 0.960 118 Q CB -0.031 28.527 28.738 -0.300 0.000 1.097 118 Q HN 0.624 nan 8.270 nan 0.000 0.493 119 H N 0.530 119.701 119.070 0.169 0.000 2.481 119 H HA 0.357 4.913 4.556 -0.000 0.000 0.333 119 H C -0.175 175.333 175.328 0.300 0.000 1.066 119 H CA -0.249 55.937 56.048 0.231 0.000 1.209 119 H CB 1.178 31.091 29.762 0.251 0.000 1.445 119 H HN 0.041 nan 8.280 nan 0.000 0.488 120 E N 2.800 123.218 120.200 0.362 0.000 2.301 120 E HA 0.249 4.598 4.350 -0.000 0.000 0.275 120 E C 0.233 176.966 176.600 0.221 0.000 1.030 120 E CA -0.630 55.933 56.400 0.271 0.000 0.852 120 E CB 1.773 31.640 29.700 0.277 0.000 1.060 120 E HN 0.440 nan 8.360 nan 0.000 0.401 121 I N 4.546 125.084 120.570 -0.053 0.000 2.436 121 I HA 0.078 4.248 4.170 -0.000 0.000 0.289 121 I C -2.108 174.045 176.117 0.059 0.000 1.083 121 I CA -1.903 59.269 61.300 -0.215 0.000 1.372 121 I CB 0.159 37.883 38.000 -0.459 0.000 1.408 121 I HN 0.130 nan 8.210 nan 0.000 0.516 122 P HA -0.112 nan 4.420 nan 0.000 0.261 122 P C 0.343 177.549 177.300 -0.157 0.000 1.183 122 P CA 0.157 63.250 63.100 -0.012 0.000 0.761 122 P CB 0.208 31.831 31.700 -0.127 0.000 0.785 123 Y N 5.618 125.822 120.300 -0.160 0.000 2.228 123 Y HA -0.171 4.379 4.550 -0.001 0.000 0.285 123 Y C -1.122 174.637 175.900 -0.235 0.000 1.178 123 Y CA 1.384 59.347 58.100 -0.227 0.000 1.202 123 Y CB -2.877 35.413 38.460 -0.283 0.000 0.974 123 Y HN 0.356 nan 8.280 nan 0.000 0.527 124 P HA -0.142 nan 4.420 nan 0.000 0.222 124 P C 0.679 177.789 177.300 -0.317 0.000 1.147 124 P CA 1.628 64.353 63.100 -0.624 0.000 0.790 124 P CB -0.260 30.933 31.700 -0.844 0.000 0.780 125 Y N -1.389 118.846 120.300 -0.110 0.000 2.529 125 Y HA 0.019 4.568 4.550 -0.001 0.000 0.290 125 Y C 1.908 177.794 175.900 -0.023 0.000 1.177 125 Y CA -0.032 58.049 58.100 -0.032 0.000 1.305 125 Y CB -1.078 37.413 38.460 0.051 0.000 1.047 125 Y HN -0.081 nan 8.280 nan 0.000 0.522 126 V N -3.485 116.461 119.914 0.053 0.000 3.661 126 V HA 0.247 4.367 4.120 -0.000 0.000 0.271 126 V C 0.636 176.717 176.094 -0.022 0.000 1.315 126 V CA -0.088 62.209 62.300 -0.004 0.000 1.072 126 V CB -0.140 31.638 31.823 -0.075 0.000 0.830 126 V HN 0.062 nan 8.190 nan 0.000 0.443 127 I N 2.369 122.928 120.570 -0.019 0.000 2.311 127 I HA 0.186 4.356 4.170 -0.000 0.000 0.297 127 I C 1.033 177.141 176.117 -0.015 0.000 1.131 127 I CA 0.105 61.391 61.300 -0.023 0.000 1.289 127 I CB 0.679 38.670 38.000 -0.014 0.000 1.446 127 I HN 0.125 nan 8.210 nan 0.000 0.524 128 D N 4.363 124.754 120.400 -0.015 0.000 2.144 128 D HA -0.066 4.573 4.640 -0.000 0.000 0.199 128 D C 1.264 177.556 176.300 -0.013 0.000 0.984 128 D CA 0.995 54.989 54.000 -0.010 0.000 0.834 128 D CB 0.201 40.994 40.800 -0.013 0.000 0.955 128 D HN 0.616 nan 8.370 nan 0.000 0.465 129 G N -0.411 108.379 108.800 -0.017 0.000 2.372 129 G HA2 0.358 4.317 3.960 -0.000 0.000 0.283 129 G HA3 0.358 4.317 3.960 -0.000 0.000 0.283 129 G C 0.959 175.849 174.900 -0.017 0.000 1.177 129 G CA 0.101 45.191 45.100 -0.015 0.000 0.842 129 G HN 0.195 nan 8.290 nan 0.000 0.503 130 S N 2.026 117.717 115.700 -0.016 0.000 2.415 130 S HA -0.154 4.315 4.470 -0.000 0.000 0.236 130 S C 0.864 175.452 174.600 -0.020 0.000 1.295 130 S CA 1.396 59.583 58.200 -0.020 0.000 2.080 130 S CB -0.449 62.743 63.200 -0.014 0.000 0.831 130 S HN 0.776 nan 8.310 nan 0.000 0.368 131 E N -0.118 120.073 120.200 -0.016 0.000 2.248 131 E HA 0.631 4.981 4.350 -0.000 0.000 0.272 131 E C 0.056 176.651 176.600 -0.009 0.000 1.008 131 E CA -0.572 55.821 56.400 -0.011 0.000 0.856 131 E CB 0.976 30.670 29.700 -0.010 0.000 1.120 131 E HN 0.548 nan 8.360 nan 0.000 0.397 132 L N 1.257 122.476 121.223 -0.007 0.000 2.615 132 L HA 0.454 4.793 4.340 -0.000 0.000 0.206 132 L C 0.348 177.215 176.870 -0.005 0.000 1.581 132 L CA -0.674 54.161 54.840 -0.009 0.000 3.015 132 L CB 0.289 42.340 42.059 -0.013 0.000 2.814 132 L HN 0.560 nan 8.230 nan 0.000 0.914 133 T N 1.163 115.715 114.554 -0.004 0.000 3.823 133 T HA 0.442 4.792 4.350 -0.000 0.000 0.261 133 T C -0.552 174.150 174.700 0.004 0.000 0.983 133 T CA -0.299 61.801 62.100 -0.000 0.000 1.151 133 T CB 0.068 68.935 68.868 -0.003 0.000 1.062 133 T HN -0.094 nan 8.240 nan 0.000 0.542 134 L N 3.262 124.490 121.223 0.008 0.000 2.326 134 L HA 0.468 4.807 4.340 -0.000 0.000 0.278 134 L C 0.728 177.610 176.870 0.020 0.000 1.092 134 L CA -0.372 54.479 54.840 0.018 0.000 0.810 134 L CB 0.528 42.602 42.059 0.025 0.000 1.153 134 L HN 0.408 nan 8.230 nan 0.000 0.439 135 D N 1.530 121.944 120.400 0.024 0.000 2.478 135 D HA 0.241 4.880 4.640 -0.000 0.000 0.274 135 D C 1.058 177.376 176.300 0.030 0.000 1.234 135 D CA -0.550 53.464 54.000 0.022 0.000 1.069 135 D CB 0.624 41.435 40.800 0.019 0.000 1.113 135 D HN 0.150 nan 8.370 nan 0.000 0.571 136 R N 0.107 120.623 120.500 0.027 0.000 2.132 136 R HA -0.072 4.268 4.340 -0.000 0.000 0.233 136 R C 1.003 177.328 176.300 0.041 0.000 1.125 136 R CA 0.975 57.092 56.100 0.029 0.000 0.914 136 R CB -1.609 28.705 30.300 0.023 0.000 0.845 136 R HN 0.524 nan 8.270 nan 0.000 0.431 140 A N 1.769 124.602 122.820 0.022 0.000 1.927 140 A HA 0.006 4.326 4.320 -0.000 0.000 0.220 140 A C 2.138 179.682 177.584 -0.067 0.000 1.185 140 A CA 2.614 54.643 52.037 -0.013 0.000 0.639 140 A CB -1.557 17.443 19.000 0.001 0.000 0.820 140 A HN 0.712 nan 8.150 nan 0.000 0.451 141 G N -0.650 108.158 108.800 0.012 0.000 2.418 141 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 141 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 141 G C 1.584 176.357 174.900 -0.212 0.000 1.158 141 G CA 0.971 46.075 45.100 0.005 0.000 0.771 141 G HN 0.433 nan 8.290 nan 0.000 0.545 142 L N 0.926 122.033 121.223 -0.194 0.000 1.961 142 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 142 L C 3.408 180.196 176.870 -0.136 0.000 1.072 142 L CA 1.997 56.662 54.840 -0.291 0.000 0.749 142 L CB -0.879 40.881 42.059 -0.498 0.000 0.889 142 L HN 0.453 nan 8.230 nan 0.000 0.432 143 T N -2.854 111.678 114.554 -0.037 0.000 2.977 143 T HA -0.242 4.108 4.350 -0.000 0.000 0.271 143 T C 1.853 176.527 174.700 -0.044 0.000 1.105 143 T CA 1.088 63.237 62.100 0.083 0.000 1.116 143 T CB -0.273 68.643 68.868 0.080 0.000 0.878 143 T HN 0.292 nan 8.240 nan 0.000 0.509 144 R N -0.611 119.758 120.500 -0.218 0.000 2.090 144 R HA 0.083 4.422 4.340 -0.000 0.000 0.219 144 R C 1.231 177.241 176.300 -0.483 0.000 1.100 144 R CA 0.723 56.565 56.100 -0.429 0.000 0.991 144 R CB 0.043 29.895 30.300 -0.746 0.000 0.893 144 R HN 0.489 nan 8.270 nan 0.000 0.443 145 Y N -1.423 118.781 120.300 -0.159 0.000 2.458 145 Y HA 0.306 4.856 4.550 -0.001 0.000 0.256 145 Y C -0.231 175.350 175.900 -0.531 0.000 1.159 145 Y CA -0.362 57.531 58.100 -0.345 0.000 1.261 145 Y CB 0.418 38.577 38.460 -0.501 0.000 1.119 145 Y HN -0.124 nan 8.280 nan 0.000 0.524 146 F N 0.071 120.002 119.950 -0.032 0.000 2.594 146 F HA 0.580 5.107 4.527 -0.000 0.000 0.335 146 F C -2.304 173.553 175.800 0.095 0.000 1.058 146 F CA -3.057 54.937 58.000 -0.009 0.000 0.981 146 F CB 0.814 39.676 39.000 -0.230 0.000 1.289 146 F HN -0.315 nan 8.300 nan 0.000 0.490 147 P HA 0.253 nan 4.420 nan 0.000 0.276 147 P C -0.900 176.535 177.300 0.225 0.000 1.235 147 P CA -0.132 63.121 63.100 0.254 0.000 0.772 147 P CB 0.760 32.605 31.700 0.241 0.000 0.871 148 T N -1.517 113.116 114.554 0.131 0.000 2.883 148 T HA 0.550 4.900 4.350 -0.000 0.000 0.296 148 T C -0.387 174.322 174.700 0.016 0.000 1.117 148 T CA -0.910 61.193 62.100 0.005 0.000 1.006 148 T CB 0.655 69.533 68.868 0.016 0.000 1.191 148 T HN 0.283 nan 8.240 nan 0.000 0.508 149 T N 0.262 114.795 114.554 -0.036 0.000 2.888 149 T HA 0.369 4.719 4.350 -0.000 0.000 0.301 149 T C 0.319 175.031 174.700 0.020 0.000 1.001 149 T CA -0.355 61.763 62.100 0.030 0.000 1.147 149 T CB 0.822 69.721 68.868 0.052 0.000 0.931 149 T HN 0.724 nan 8.240 nan 0.000 0.541 150 E N 1.411 121.626 120.200 0.026 0.000 2.562 150 E HA 0.317 4.667 4.350 -0.000 0.000 0.214 150 E C 0.034 176.632 176.600 -0.004 0.000 0.979 150 E CA -0.298 56.111 56.400 0.015 0.000 1.002 150 E CB -0.068 29.650 29.700 0.031 0.000 1.048 150 E HN 0.621 nan 8.360 nan 0.000 0.488 169 S N 0.570 116.215 115.700 -0.091 0.000 2.588 169 S HA 0.549 5.019 4.470 -0.000 0.000 0.275 169 S C -2.814 171.757 174.600 -0.049 0.000 1.130 169 S CA -1.220 56.907 58.200 -0.121 0.000 0.855 169 S CB 2.365 65.460 63.200 -0.175 0.000 1.116 169 S HN -0.205 nan 8.310 nan 0.000 0.472 170 P HA 0.131 nan 4.420 nan 0.000 0.266 170 P C 0.286 177.561 177.300 -0.041 0.000 1.215 170 P CA -0.158 62.906 63.100 -0.059 0.000 0.763 170 P CB 0.387 32.035 31.700 -0.087 0.000 0.806 171 L N 3.860 124.988 121.223 -0.159 0.000 2.209 171 L HA 0.087 4.427 4.340 -0.000 0.000 0.207 171 L C 0.650 177.119 176.870 -0.667 0.000 1.094 171 L CA 1.525 56.122 54.840 -0.404 0.000 0.790 171 L CB -0.242 41.490 42.059 -0.545 0.000 0.932 171 L HN 0.390 nan 8.230 nan 0.000 0.447 172 S N -3.555 111.875 115.700 -0.449 0.000 2.697 172 S HA 0.344 4.814 4.470 -0.000 0.000 0.289 172 S C 0.788 175.179 174.600 -0.349 0.000 1.149 172 S CA -0.636 57.372 58.200 -0.320 0.000 0.850 172 S CB 0.464 63.650 63.200 -0.023 0.000 1.151 172 S HN 0.223 nan 8.310 nan 0.000 0.491 173 H N -0.177 118.749 119.070 -0.240 0.000 2.389 173 H HA 0.184 4.739 4.556 -0.000 0.000 0.299 173 H C -0.425 174.432 175.328 -0.784 0.000 1.081 173 H CA 1.296 56.994 56.048 -0.584 0.000 1.345 173 H CB -0.085 29.156 29.762 -0.868 0.000 1.393 173 H HN 0.491 nan 8.280 nan 0.000 0.520 174 F N 1.247 121.218 119.950 0.035 0.000 2.551 174 F HA 0.207 4.733 4.527 -0.000 0.000 0.316 174 F C 0.347 176.076 175.800 -0.119 0.000 1.089 174 F CA -1.457 56.513 58.000 -0.049 0.000 0.915 174 F CB 1.477 40.429 39.000 -0.080 0.000 1.186 174 F HN -0.052 nan 8.300 nan 0.000 0.456 175 D N 1.445 121.868 120.400 0.038 0.000 2.340 175 D HA 0.378 5.017 4.640 -0.000 0.000 0.251 175 D C 0.970 177.157 176.300 -0.189 0.000 1.080 175 D CA -0.226 53.712 54.000 -0.103 0.000 0.971 175 D CB 1.779 42.491 40.800 -0.146 0.000 1.137 175 D HN 0.613 nan 8.370 nan 0.000 0.475 176 A N 2.125 124.741 122.820 -0.340 0.000 1.896 176 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 176 A C 2.244 179.526 177.584 -0.503 0.000 1.206 176 A CA 1.877 53.566 52.037 -0.580 0.000 0.647 176 A CB -0.656 17.635 19.000 -1.182 0.000 0.828 176 A HN 0.722 nan 8.150 nan 0.000 0.455 177 R N -1.514 118.747 120.500 -0.398 0.000 2.081 177 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 177 R C 2.443 178.699 176.300 -0.073 0.000 1.131 177 R CA 1.540 57.563 56.100 -0.128 0.000 0.960 177 R CB -0.366 29.913 30.300 -0.034 0.000 0.856 177 R HN 0.513 nan 8.270 nan 0.000 0.436 178 R N 1.264 121.714 120.500 -0.084 0.000 2.081 178 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 178 R C 1.968 178.243 176.300 -0.041 0.000 1.131 178 R CA 1.468 57.554 56.100 -0.024 0.000 0.960 178 R CB -0.767 29.556 30.300 0.038 0.000 0.856 178 R HN 0.048 nan 8.270 nan 0.000 0.436 179 V N 1.073 120.911 119.914 -0.127 0.000 2.358 179 V HA -0.189 3.930 4.120 -0.000 0.000 0.246 179 V C 1.749 177.738 176.094 -0.175 0.000 1.047 179 V CA 2.172 64.371 62.300 -0.169 0.000 1.035 179 V CB -0.570 31.136 31.823 -0.194 0.000 0.658 179 V HN 0.308 nan 8.190 nan 0.000 0.452 180 D N -0.490 119.749 120.400 -0.268 0.000 2.144 180 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 180 D C 1.880 177.821 176.300 -0.599 0.000 0.984 180 D CA 1.170 54.839 54.000 -0.551 0.000 0.834 180 D CB -0.247 39.976 40.800 -0.961 0.000 0.955 180 D HN 0.432 nan 8.370 nan 0.000 0.465 181 F N 1.674 121.356 119.950 -0.445 0.000 2.069 181 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 181 F C 2.457 178.164 175.800 -0.155 0.000 1.113 181 F CA 1.517 59.444 58.000 -0.122 0.000 1.214 181 F CB -0.282 38.724 39.000 0.010 0.000 0.978 181 F HN -0.166 nan 8.300 nan 0.000 0.474 182 S N 0.771 116.440 115.700 -0.052 0.000 2.383 182 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 182 S C 2.113 176.521 174.600 -0.320 0.000 1.026 182 S CA 1.272 59.372 58.200 -0.168 0.000 0.981 182 S CB -0.505 62.724 63.200 0.049 0.000 0.818 182 S HN 0.368 nan 8.310 nan 0.000 0.472 183 L N 1.072 122.144 121.223 -0.251 0.000 2.083 183 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 183 L C 2.766 179.487 176.870 -0.249 0.000 1.083 183 L CA 1.188 55.883 54.840 -0.241 0.000 0.752 183 L CB -0.687 41.264 42.059 -0.179 0.000 0.899 183 L HN 0.324 nan 8.230 nan 0.000 0.433 184 A N 0.032 122.695 122.820 -0.262 0.000 1.877 184 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 184 A C 2.323 179.716 177.584 -0.319 0.000 1.186 184 A CA 1.536 53.443 52.037 -0.218 0.000 0.620 184 A CB -0.382 18.539 19.000 -0.132 0.000 0.822 184 A HN 0.220 nan 8.150 nan 0.000 0.443 185 R N -0.376 119.804 120.500 -0.534 0.000 2.073 185 R HA 0.030 4.370 4.340 -0.000 0.000 0.234 185 R C 2.084 178.176 176.300 -0.345 0.000 1.134 185 R CA 1.167 56.873 56.100 -0.658 0.000 0.952 185 R CB -0.846 28.729 30.300 -1.208 0.000 0.850 185 R HN 0.553 nan 8.270 nan 0.000 0.433 186 L N 0.167 121.228 121.223 -0.271 0.000 2.021 186 L HA -0.296 4.044 4.340 -0.000 0.000 0.215 186 L C 2.640 179.513 176.870 0.004 0.000 1.074 186 L CA 1.833 56.629 54.840 -0.074 0.000 0.760 186 L CB -0.316 41.591 42.059 -0.254 0.000 0.889 186 L HN 0.240 nan 8.230 nan 0.000 0.433 187 R N -1.066 119.393 120.500 -0.070 0.000 2.073 187 R HA -0.260 4.080 4.340 -0.000 0.000 0.234 187 R C 2.424 178.715 176.300 -0.015 0.000 1.134 187 R CA 1.971 58.056 56.100 -0.026 0.000 0.952 187 R CB -0.371 29.895 30.300 -0.057 0.000 0.850 187 R HN 0.412 nan 8.270 nan 0.000 0.433 188 H N -0.697 118.279 119.070 -0.157 0.000 2.319 188 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 188 H C 1.484 176.792 175.328 -0.033 0.000 1.092 188 H CA 2.399 58.355 56.048 -0.154 0.000 1.302 188 H CB -0.321 29.225 29.762 -0.361 0.000 1.373 188 H HN 0.279 nan 8.280 nan 0.000 0.497 189 Y N -0.445 119.826 120.300 -0.048 0.000 2.263 189 Y HA -0.079 4.471 4.550 -0.001 0.000 0.292 189 Y C 2.898 178.758 175.900 -0.067 0.000 1.130 189 Y CA 1.594 59.652 58.100 -0.071 0.000 1.179 189 Y CB -0.635 37.840 38.460 0.025 0.000 0.998 189 Y HN 0.268 nan 8.280 nan 0.000 0.532 190 T N -1.812 112.790 114.554 0.079 0.000 3.009 190 T HA 0.146 4.496 4.350 -0.000 0.000 0.258 190 T C 1.536 175.942 174.700 -0.490 0.000 1.063 190 T CA 1.100 63.154 62.100 -0.075 0.000 1.139 190 T CB -0.604 68.372 68.868 0.179 0.000 0.890 190 T HN 0.526 nan 8.240 nan 0.000 0.471 191 G N 1.710 110.110 108.800 -0.667 0.000 2.198 191 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.257 191 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.257 191 G C 0.180 174.779 174.900 -0.501 0.000 1.042 191 G CA 0.408 44.784 45.100 -1.207 0.000 0.791 191 G HN 0.561 nan 8.290 nan 0.000 0.502 192 T N 0.088 114.518 114.554 -0.207 0.000 2.900 192 T HA 0.605 4.955 4.350 -0.000 0.000 0.303 192 T C -2.991 171.741 174.700 0.053 0.000 1.142 192 T CA -0.983 61.106 62.100 -0.018 0.000 1.007 192 T CB 3.039 71.965 68.868 0.096 0.000 1.156 192 T HN -0.017 nan 8.240 nan 0.000 0.490 193 P HA 0.174 nan 4.420 nan 0.000 0.281 193 P C 1.223 178.463 177.300 -0.101 0.000 1.252 193 P CA -0.567 62.429 63.100 -0.173 0.000 0.778 193 P CB 0.623 32.049 31.700 -0.456 0.000 0.895 194 V N 1.061 120.918 119.914 -0.094 0.000 2.867 194 V HA -0.226 3.894 4.120 -0.000 0.000 0.260 194 V C 1.288 177.310 176.094 -0.120 0.000 1.099 194 V CA 1.636 63.857 62.300 -0.132 0.000 1.122 194 V CB -1.334 30.296 31.823 -0.321 0.000 0.708 194 V HN 0.328 nan 8.190 nan 0.000 0.490 195 E N 0.399 120.479 120.200 -0.200 0.000 2.204 195 E HA -0.103 4.246 4.350 -0.000 0.000 0.194 195 E C 1.956 178.563 176.600 0.012 0.000 0.989 195 E CA 1.684 57.993 56.400 -0.151 0.000 0.824 195 E CB -0.555 29.044 29.700 -0.168 0.000 0.756 195 E HN 0.886 nan 8.360 nan 0.000 0.477 196 H N -1.280 117.783 119.070 -0.012 0.000 2.535 196 H HA 0.096 4.652 4.556 -0.000 0.000 0.273 196 H C -0.059 175.075 175.328 -0.323 0.000 0.983 196 H CA -0.702 55.292 56.048 -0.089 0.000 1.238 196 H CB 0.043 29.769 29.762 -0.061 0.000 1.412 196 H HN 0.060 nan 8.280 nan 0.000 0.562 197 F N 2.632 122.301 119.950 -0.467 0.000 2.607 197 F HA -0.083 4.443 4.527 -0.000 0.000 0.374 197 F C 0.791 176.560 175.800 -0.052 0.000 1.104 197 F CA 0.091 57.879 58.000 -0.353 0.000 1.296 197 F CB 0.525 39.401 39.000 -0.207 0.000 1.085 197 F HN 0.167 nan 8.300 nan 0.000 0.584 198 Q N 5.059 124.993 119.800 0.223 0.000 2.215 198 Q HA 0.247 4.587 4.340 -0.000 0.000 0.256 198 Q C -1.672 174.423 176.000 0.159 0.000 0.972 198 Q CA -1.981 53.953 55.803 0.218 0.000 0.889 198 Q CB 0.847 29.763 28.738 0.297 0.000 1.281 198 Q HN 0.280 nan 8.270 nan 0.000 0.456 199 P HA -0.083 nan 4.420 nan 0.000 0.219 199 P C -0.494 176.491 177.300 -0.526 0.000 1.146 199 P CA 1.238 64.173 63.100 -0.275 0.000 0.808 199 P CB 0.185 31.625 31.700 -0.433 0.000 0.779 200 F N -0.916 119.104 119.950 0.117 0.000 2.361 200 F HA 0.290 4.817 4.527 -0.000 0.000 0.364 200 F C 0.243 176.081 175.800 0.063 0.000 1.117 200 F CA -1.103 56.952 58.000 0.091 0.000 1.071 200 F CB 0.794 39.855 39.000 0.102 0.000 1.188 200 F HN -0.411 nan 8.300 nan 0.000 0.464 201 V N 4.608 124.586 119.914 0.107 0.000 2.630 201 V HA 0.505 4.625 4.120 -0.000 0.000 0.305 201 V C -0.607 175.373 176.094 -0.190 0.000 1.046 201 V CA -0.785 61.480 62.300 -0.058 0.000 0.934 201 V CB 2.061 33.802 31.823 -0.136 0.000 1.003 201 V HN 0.430 nan 8.190 nan 0.000 0.451 202 L N 3.961 124.990 121.223 -0.323 0.000 2.381 202 L HA 0.633 4.973 4.340 -0.000 0.000 0.274 202 L C -0.993 175.652 176.870 -0.374 0.000 0.988 202 L CA -0.050 54.603 54.840 -0.312 0.000 0.824 202 L CB 1.526 43.414 42.059 -0.286 0.000 1.263 202 L HN 0.417 nan 8.230 nan 0.000 0.410 203 F N 1.446 121.325 119.950 -0.119 0.000 2.436 203 F HA 0.747 5.274 4.527 -0.001 0.000 0.340 203 F C 0.619 176.301 175.800 -0.195 0.000 1.113 203 F CA -0.687 57.223 58.000 -0.149 0.000 1.022 203 F CB 2.069 40.963 39.000 -0.176 0.000 1.128 203 F HN 0.461 nan 8.300 nan 0.000 0.466 204 T N -1.175 113.396 114.554 0.029 0.000 2.907 204 T HA 0.426 4.775 4.350 -0.000 0.000 0.292 204 T C -0.167 174.539 174.700 0.011 0.000 1.043 204 T CA -0.940 61.086 62.100 -0.123 0.000 1.003 204 T CB 1.783 70.531 68.868 -0.199 0.000 1.084 204 T HN 0.484 nan 8.240 nan 0.000 0.483 205 N N -0.192 118.516 118.700 0.013 0.000 2.282 205 N HA 0.196 4.935 4.740 -0.000 0.000 0.240 205 N C -1.045 174.697 175.510 0.385 0.000 1.182 205 N CA -0.567 52.549 53.050 0.110 0.000 0.874 205 N CB 0.092 38.532 38.487 -0.078 0.000 1.126 205 N HN 0.634 nan 8.380 nan 0.000 0.516 206 Y N -0.433 120.051 120.300 0.306 0.000 2.358 206 Y HA 0.355 4.905 4.550 -0.000 0.000 0.324 206 Y C 1.153 177.256 175.900 0.338 0.000 1.123 206 Y CA -1.341 57.007 58.100 0.414 0.000 1.067 206 Y CB 1.413 40.288 38.460 0.691 0.000 1.230 206 Y HN -0.057 nan 8.280 nan 0.000 0.429 207 T N 4.147 118.706 114.554 0.007 0.000 2.680 207 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 207 T C 1.864 176.319 174.700 -0.408 0.000 1.033 207 T CA 2.237 64.181 62.100 -0.259 0.000 1.152 207 T CB 0.014 68.588 68.868 -0.490 0.000 0.859 207 T HN 0.647 nan 8.240 nan 0.000 0.452 208 R N -0.635 119.352 120.500 -0.855 0.000 2.241 208 R HA -0.066 4.273 4.340 -0.000 0.000 0.224 208 R C 1.986 178.033 176.300 -0.422 0.000 1.101 208 R CA 0.967 56.658 56.100 -0.681 0.000 0.995 208 R CB -0.305 29.454 30.300 -0.901 0.000 0.870 208 R HN 0.553 nan 8.270 nan 0.000 0.463 209 Y N -0.340 119.815 120.300 -0.241 0.000 2.263 209 Y HA -0.190 4.359 4.550 -0.000 0.000 0.292 209 Y C 2.453 178.292 175.900 -0.102 0.000 1.130 209 Y CA 1.229 59.264 58.100 -0.108 0.000 1.179 209 Y CB -0.300 38.140 38.460 -0.033 0.000 0.998 209 Y HN -0.096 nan 8.280 nan 0.000 0.532 210 V N -1.222 118.700 119.914 0.012 0.000 2.453 210 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 210 V C 1.701 177.676 176.094 -0.199 0.000 1.048 210 V CA 2.197 64.397 62.300 -0.167 0.000 1.049 210 V CB -0.409 31.147 31.823 -0.445 0.000 0.672 210 V HN 0.190 nan 8.190 nan 0.000 0.457 211 D N 0.471 120.772 120.400 -0.166 0.000 2.092 211 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 211 D C 2.168 178.402 176.300 -0.110 0.000 0.994 211 D CA 2.080 55.989 54.000 -0.152 0.000 0.828 211 D CB -0.338 40.361 40.800 -0.169 0.000 0.963 211 D HN 0.571 nan 8.370 nan 0.000 0.450 212 E N -0.288 119.854 120.200 -0.097 0.000 2.118 212 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 212 E C 1.802 178.432 176.600 0.049 0.000 0.992 212 E CA 0.457 56.828 56.400 -0.048 0.000 0.804 212 E CB -0.394 29.252 29.700 -0.090 0.000 0.741 212 E HN 0.260 nan 8.360 nan 0.000 0.458 213 F N -0.326 119.568 119.950 -0.092 0.000 2.098 213 F HA -0.128 4.399 4.527 -0.000 0.000 0.294 213 F C 2.074 177.870 175.800 -0.007 0.000 1.107 213 F CA 1.039 59.020 58.000 -0.032 0.000 1.234 213 F CB -0.528 38.417 39.000 -0.091 0.000 1.002 213 F HN -0.120 nan 8.300 nan 0.000 0.472 214 V N 1.488 121.308 119.914 -0.156 0.000 2.332 214 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 214 V C 2.646 178.614 176.094 -0.211 0.000 1.055 214 V CA 2.284 64.422 62.300 -0.270 0.000 1.038 214 V CB -0.818 30.841 31.823 -0.273 0.000 0.651 214 V HN 0.346 nan 8.190 nan 0.000 0.450 215 R N -1.033 119.393 120.500 -0.124 0.000 2.088 215 R HA -0.270 4.070 4.340 -0.000 0.000 0.232 215 R C 2.229 178.479 176.300 -0.084 0.000 1.136 215 R CA 2.548 58.596 56.100 -0.087 0.000 0.926 215 R CB -0.641 29.632 30.300 -0.044 0.000 0.837 215 R HN 0.594 nan 8.270 nan 0.000 0.429 216 W N 1.194 122.357 121.300 -0.228 0.000 2.331 216 W HA -0.119 4.540 4.660 -0.001 0.000 0.291 216 W C 1.755 178.078 176.519 -0.326 0.000 1.214 216 W CA 2.087 59.291 57.345 -0.234 0.000 1.228 216 W CB -0.640 28.692 29.460 -0.213 0.000 1.135 216 W HN 0.309 nan 8.180 nan 0.000 0.537 217 G N -0.295 108.232 108.800 -0.454 0.000 2.434 217 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.214 217 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.214 217 G C 1.406 175.982 174.900 -0.541 0.000 1.202 217 G CA 1.424 46.085 45.100 -0.731 0.000 0.788 217 G HN 0.352 nan 8.290 nan 0.000 0.539 218 C N 0.609 119.693 119.300 -0.360 0.000 2.403 218 C HA -0.075 4.384 4.460 -0.000 0.000 0.277 218 C C 3.420 178.254 174.990 -0.260 0.000 1.248 218 C CA 1.499 60.361 59.018 -0.260 0.000 1.762 218 C CB -0.855 26.777 27.740 -0.181 0.000 2.014 218 C HN 0.528 nan 8.230 nan 0.000 0.486 219 S N -0.218 115.307 115.700 -0.290 0.000 2.356 219 S HA -0.212 4.258 4.470 -0.000 0.000 0.223 219 S C 1.970 176.378 174.600 -0.320 0.000 1.032 219 S CA 1.600 59.642 58.200 -0.263 0.000 1.005 219 S CB -0.314 62.741 63.200 -0.242 0.000 0.867 219 S HN 0.602 nan 8.310 nan 0.000 0.449 220 Q N 0.965 120.456 119.800 -0.514 0.000 2.096 220 Q HA -0.039 4.301 4.340 -0.000 0.000 0.204 220 Q C 2.278 178.129 176.000 -0.248 0.000 0.982 220 Q CA 1.612 57.138 55.803 -0.461 0.000 0.850 220 Q CB -0.775 27.522 28.738 -0.736 0.000 0.901 220 Q HN 0.666 nan 8.270 nan 0.000 0.422 221 I N 0.171 120.593 120.570 -0.247 0.000 2.151 221 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 221 I C 1.953 177.996 176.117 -0.124 0.000 1.080 221 I CA 0.834 62.037 61.300 -0.161 0.000 1.339 221 I CB -0.293 37.600 38.000 -0.178 0.000 1.039 221 I HN 0.168 nan 8.210 nan 0.000 0.409 222 L N 0.274 121.418 121.223 -0.131 0.000 2.017 222 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 222 L C 1.159 177.979 176.870 -0.085 0.000 1.073 222 L CA 1.409 56.191 54.840 -0.097 0.000 0.745 222 L CB -1.086 40.916 42.059 -0.095 0.000 0.894 222 L HN 0.230 nan 8.230 nan 0.000 0.432 223 D N 0.247 120.587 120.400 -0.100 0.000 2.412 223 D HA -0.024 4.616 4.640 -0.000 0.000 0.257 223 D C -1.799 174.459 176.300 -0.070 0.000 1.217 223 D CA -1.507 52.445 54.000 -0.080 0.000 0.897 223 D CB 1.197 41.944 40.800 -0.088 0.000 1.132 223 D HN 0.035 nan 8.370 nan 0.000 0.493 224 P HA -0.005 nan 4.420 nan 0.000 0.234 224 P C 0.244 177.515 177.300 -0.048 0.000 1.167 224 P CA 0.533 63.605 63.100 -0.047 0.000 0.763 224 P CB 0.380 32.059 31.700 -0.036 0.000 0.835 225 D N -1.818 118.552 120.400 -0.050 0.000 2.355 225 D HA 0.018 4.658 4.640 -0.000 0.000 0.206 225 D C 0.708 176.968 176.300 -0.067 0.000 1.010 225 D CA 0.548 54.519 54.000 -0.049 0.000 0.875 225 D CB -0.019 40.759 40.800 -0.037 0.000 0.966 225 D HN 0.075 nan 8.370 nan 0.000 0.512 226 S N 1.294 116.948 115.700 -0.077 0.000 2.549 226 S HA 0.126 4.596 4.470 -0.000 0.000 0.279 226 S C -1.688 172.814 174.600 -0.164 0.000 1.321 226 S CA -1.177 56.961 58.200 -0.103 0.000 1.054 226 S CB 1.626 64.785 63.200 -0.068 0.000 0.899 226 S HN -0.200 nan 8.310 nan 0.000 0.497 227 P HA 0.033 nan 4.420 nan 0.000 0.223 227 P C -0.712 176.386 177.300 -0.337 0.000 1.151 227 P CA 0.630 63.526 63.100 -0.340 0.000 0.787 227 P CB -0.029 31.401 31.700 -0.450 0.000 0.788 228 Y N 0.694 120.933 120.300 -0.102 0.000 2.605 228 Y HA 0.052 4.601 4.550 -0.001 0.000 0.336 228 Y C 1.832 177.648 175.900 -0.140 0.000 1.111 228 Y CA -0.093 57.928 58.100 -0.132 0.000 1.422 228 Y CB -0.500 37.824 38.460 -0.227 0.000 1.193 228 Y HN 0.010 nan 8.280 nan 0.000 0.526 229 I N -0.503 120.075 120.570 0.014 0.000 4.181 229 I HA 0.686 4.855 4.170 -0.000 0.000 0.331 229 I C 0.470 176.539 176.117 -0.080 0.000 1.312 229 I CA -0.068 61.217 61.300 -0.026 0.000 1.146 229 I CB 0.478 38.482 38.000 0.006 0.000 1.074 229 I HN 0.437 nan 8.210 nan 0.000 0.402 230 A N 1.465 124.192 122.820 -0.157 0.000 2.606 230 A HA 0.775 5.095 4.320 -0.000 0.000 0.293 230 A C -1.953 175.337 177.584 -0.490 0.000 1.082 230 A CA -0.485 51.292 52.037 -0.433 0.000 0.685 230 A CB 1.969 20.603 19.000 -0.609 0.000 1.284 230 A HN 0.236 nan 8.150 nan 0.000 0.408 231 L N 1.028 121.840 121.223 -0.685 0.000 2.457 231 L HA 0.639 4.979 4.340 -0.000 0.000 0.266 231 L C -0.165 176.414 176.870 -0.486 0.000 0.979 231 L CA 0.097 54.674 54.840 -0.439 0.000 0.857 231 L CB 1.620 43.509 42.059 -0.284 0.000 1.213 231 L HN 0.710 nan 8.230 nan 0.000 0.418 232 S N 4.122 119.610 115.700 -0.354 0.000 2.523 232 S HA 0.559 5.029 4.470 -0.000 0.000 0.275 232 S C -0.349 174.205 174.600 -0.076 0.000 1.281 232 S CA -0.339 57.770 58.200 -0.150 0.000 1.050 232 S CB 0.002 63.264 63.200 0.104 0.000 0.937 232 S HN 0.777 nan 8.310 nan 0.000 0.492 233 C N 4.161 123.408 119.300 -0.088 0.000 2.456 233 C HA 0.789 5.249 4.460 -0.000 0.000 0.325 233 C C 0.838 175.545 174.990 -0.471 0.000 1.217 233 C CA -1.177 57.673 59.018 -0.279 0.000 1.687 233 C CB 0.390 28.155 27.740 0.042 0.000 2.270 233 C HN 1.031 nan 8.230 nan 0.000 0.499 234 A N 1.972 124.170 122.820 -1.036 0.000 2.548 234 A HA 0.467 4.787 4.320 -0.000 0.000 0.247 234 A C 1.352 178.675 177.584 -0.434 0.000 1.067 234 A CA 1.069 52.579 52.037 -0.878 0.000 0.757 234 A CB -0.694 17.522 19.000 -1.307 0.000 0.996 234 A HN 2.229 nan 8.150 nan 0.000 0.504 235 G N 0.982 109.611 108.800 -0.286 0.000 2.307 235 G HA2 0.227 4.186 3.960 -0.000 0.000 0.210 235 G HA3 0.227 4.186 3.960 -0.000 0.000 0.210 235 G C 1.386 176.287 174.900 0.002 0.000 1.005 235 G CA 0.908 45.992 45.100 -0.026 0.000 0.634 235 G HN 2.640 nan 8.290 nan 0.000 0.496 236 G N -0.148 108.643 108.800 -0.016 0.000 2.905 236 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.196 236 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.196 236 G C 0.071 175.039 174.900 0.113 0.000 1.044 236 G CA 0.502 45.636 45.100 0.058 0.000 0.778 236 G HN 1.139 nan 8.290 nan 0.000 0.474 237 N N 1.003 119.756 118.700 0.088 0.000 2.217 237 N HA 0.237 4.977 4.740 -0.000 0.000 0.268 237 N C -0.432 175.178 175.510 0.167 0.000 1.290 237 N CA 0.633 53.755 53.050 0.118 0.000 0.831 237 N CB 0.199 38.737 38.487 0.085 0.000 1.057 237 N HN 0.423 nan 8.380 nan 0.000 0.481 238 W N 6.103 127.406 121.300 0.005 0.000 2.362 238 W HA 0.492 5.152 4.660 -0.000 0.000 0.316 238 W C -1.511 174.999 176.519 -0.015 0.000 1.024 238 W CA -0.598 56.736 57.345 -0.018 0.000 1.270 238 W CB 0.419 29.866 29.460 -0.022 0.000 1.273 238 W HN 0.340 nan 8.180 nan 0.000 0.424 239 I N 5.910 126.238 120.570 -0.403 0.000 2.354 239 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 239 I C 0.404 176.286 176.117 -0.391 0.000 0.989 239 I CA -0.076 61.064 61.300 -0.267 0.000 1.188 239 I CB 2.209 40.100 38.000 -0.181 0.000 1.342 239 I HN 0.238 nan 8.210 nan 0.000 0.457 240 T N 3.450 117.910 114.554 -0.155 0.000 2.907 240 T HA 0.538 4.888 4.350 -0.000 0.000 0.290 240 T C 1.091 175.761 174.700 -0.049 0.000 1.066 240 T CA 0.180 62.227 62.100 -0.088 0.000 1.012 240 T CB 1.753 70.684 68.868 0.105 0.000 1.184 240 T HN 0.622 nan 8.240 nan 0.000 0.522 241 A N 1.280 124.078 122.820 -0.038 0.000 1.940 241 A HA -0.092 4.228 4.320 -0.000 0.000 0.221 241 A C 1.095 178.667 177.584 -0.020 0.000 1.190 241 A CA 2.114 54.130 52.037 -0.036 0.000 0.647 241 A CB -0.640 18.345 19.000 -0.025 0.000 0.821 241 A HN 0.819 nan 8.150 nan 0.000 0.457 242 E N 0.475 120.678 120.200 0.005 0.000 2.373 242 E HA 0.327 4.677 4.350 -0.000 0.000 0.233 242 E C -1.228 175.386 176.600 0.023 0.000 1.035 242 E CA -0.259 56.148 56.400 0.011 0.000 0.930 242 E CB -0.190 29.521 29.700 0.019 0.000 1.278 242 E HN 0.137 nan 8.360 nan 0.000 0.452 243 T N 2.025 116.585 114.554 0.010 0.000 2.841 243 T HA 0.192 4.542 4.350 -0.000 0.000 0.285 243 T C -0.476 174.230 174.700 0.009 0.000 0.991 243 T CA -0.809 61.303 62.100 0.020 0.000 0.966 243 T CB 1.638 70.516 68.868 0.016 0.000 0.962 243 T HN 0.191 nan 8.240 nan 0.000 0.438 244 E N 2.250 122.460 120.200 0.016 0.000 2.265 244 E HA 0.414 4.763 4.350 -0.000 0.000 0.272 244 E C 0.480 177.086 176.600 0.009 0.000 1.067 244 E CA -0.096 56.310 56.400 0.010 0.000 0.900 244 E CB 0.616 30.324 29.700 0.014 0.000 1.017 244 E HN 1.012 nan 8.360 nan 0.000 0.431 245 A N 5.023 127.844 122.820 0.001 0.000 2.108 245 A HA -0.116 4.204 4.320 -0.000 0.000 0.270 245 A C -1.990 175.595 177.584 0.001 0.000 1.390 245 A CA -0.327 51.710 52.037 0.000 0.000 0.729 245 A CB -1.276 17.727 19.000 0.006 0.000 1.185 245 A HN 0.405 nan 8.150 nan 0.000 0.318 246 P HA 0.264 nan 4.420 nan 0.000 0.246 246 P C 0.581 177.875 177.300 -0.009 0.000 1.675 246 P CA 0.571 63.661 63.100 -0.016 0.000 0.908 246 P CB 0.351 32.026 31.700 -0.042 0.000 1.890 247 E N -0.036 120.168 120.200 0.008 0.000 2.307 247 E HA -0.032 4.317 4.350 -0.000 0.000 0.195 247 E C 0.953 177.577 176.600 0.041 0.000 0.975 247 E CA 0.614 57.024 56.400 0.017 0.000 0.878 247 E CB -0.149 29.561 29.700 0.017 0.000 0.845 247 E HN 0.198 nan 8.360 nan 0.000 0.488 248 E N 0.326 120.555 120.200 0.048 0.000 2.382 248 E HA 0.107 4.456 4.350 -0.000 0.000 0.190 248 E C 1.157 177.813 176.600 0.094 0.000 1.125 248 E CA 0.379 56.822 56.400 0.071 0.000 0.929 248 E CB -0.145 29.594 29.700 0.064 0.000 1.053 248 E HN 0.251 nan 8.360 nan 0.000 0.475 249 A N 0.410 123.281 122.820 0.085 0.000 1.898 249 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 249 A C 1.325 179.056 177.584 0.244 0.000 1.181 249 A CA 0.778 52.887 52.037 0.120 0.000 0.620 249 A CB 0.041 19.065 19.000 0.040 0.000 0.819 249 A HN 0.283 nan 8.150 nan 0.000 0.442 250 I N 0.646 121.331 120.570 0.192 0.000 3.010 250 I HA 0.099 4.269 4.170 -0.000 0.000 0.330 250 I C 0.385 176.669 176.117 0.279 0.000 1.334 250 I CA -0.344 61.124 61.300 0.280 0.000 0.945 250 I CB 0.561 38.680 38.000 0.198 0.000 2.027 250 I HN 0.187 nan 8.210 nan 0.000 0.564 251 S N 1.266 117.096 115.700 0.216 0.000 2.626 251 S HA -0.091 4.378 4.470 -0.000 0.000 0.303 251 S C 1.115 175.854 174.600 0.230 0.000 1.256 251 S CA 0.078 58.380 58.200 0.171 0.000 1.069 251 S CB 0.436 63.705 63.200 0.114 0.000 0.807 251 S HN 0.399 nan 8.310 nan 0.000 0.500 252 D N 3.348 123.893 120.400 0.240 0.000 2.219 252 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 252 D C 1.613 178.077 176.300 0.272 0.000 0.970 252 D CA 0.641 54.834 54.000 0.320 0.000 0.851 252 D CB -0.172 40.759 40.800 0.219 0.000 0.943 252 D HN 0.553 nan 8.370 nan 0.000 0.488 253 L N 0.262 121.582 121.223 0.161 0.000 2.450 253 L HA -0.014 4.326 4.340 -0.000 0.000 0.224 253 L C 1.885 178.799 176.870 0.073 0.000 1.149 253 L CA 0.844 55.747 54.840 0.104 0.000 0.816 253 L CB -0.472 41.624 42.059 0.062 0.000 0.932 253 L HN -0.056 nan 8.230 nan 0.000 0.449 254 A N -0.958 121.906 122.820 0.073 0.000 1.858 254 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 254 A C 2.024 179.568 177.584 -0.067 0.000 1.190 254 A CA 1.603 53.619 52.037 -0.036 0.000 0.617 254 A CB -1.110 17.750 19.000 -0.233 0.000 0.827 254 A HN 0.644 nan 8.150 nan 0.000 0.443 255 W N 0.164 121.550 121.300 0.144 0.000 2.632 255 W HA -0.030 4.629 4.660 -0.000 0.000 0.248 255 W C 2.048 178.604 176.519 0.061 0.000 1.259 255 W CA 1.416 58.834 57.345 0.122 0.000 1.288 255 W CB -0.096 29.442 29.460 0.130 0.000 1.136 255 W HN 0.525 nan 8.180 nan 0.000 0.640 256 K N 0.659 121.163 120.400 0.175 0.000 2.244 256 K HA -0.027 4.293 4.320 -0.000 0.000 0.200 256 K C 1.831 178.406 176.600 -0.041 0.000 1.052 256 K CA 0.579 56.916 56.287 0.084 0.000 0.980 256 K CB 0.120 32.663 32.500 0.072 0.000 0.838 256 K HN -0.099 nan 8.250 nan 0.000 0.481 257 K N -0.403 119.893 120.400 -0.173 0.000 2.243 257 K HA 0.013 4.333 4.320 -0.000 0.000 0.201 257 K C -0.285 175.884 176.600 -0.719 0.000 1.051 257 K CA 0.646 56.657 56.287 -0.461 0.000 0.970 257 K CB 0.211 32.333 32.500 -0.629 0.000 0.755 257 K HN 0.232 nan 8.250 nan 0.000 0.465 258 H N 0.112 119.122 119.070 -0.101 0.000 2.609 258 H HA 0.202 4.758 4.556 -0.000 0.000 0.344 258 H C -0.606 174.699 175.328 -0.038 0.000 1.040 258 H CA -0.745 55.224 56.048 -0.131 0.000 1.216 258 H CB 1.477 31.120 29.762 -0.198 0.000 1.529 258 H HN -0.056 nan 8.280 nan 0.000 0.519 262 A N 1.293 123.700 122.820 -0.689 0.000 2.386 262 A HA 0.947 5.267 4.320 -0.000 0.000 0.308 262 A C -1.717 175.275 177.584 -0.987 0.000 1.128 262 A CA -0.539 51.152 52.037 -0.577 0.000 0.789 262 A CB 1.592 20.281 19.000 -0.518 0.000 1.325 262 A HN 0.453 nan 8.150 nan 0.000 0.437 263 W N 1.647 122.567 121.300 -0.633 0.000 3.036 263 W HA 0.320 4.980 4.660 -0.000 0.000 0.337 263 W C -1.155 175.061 176.519 -0.505 0.000 1.055 263 W CA -0.326 56.765 57.345 -0.423 0.000 1.248 263 W CB 1.407 30.864 29.460 -0.005 0.000 1.335 263 W HN 0.720 nan 8.180 nan 0.000 0.446 264 H N 4.072 123.194 119.070 0.088 0.000 2.476 264 H HA 0.373 4.929 4.556 -0.000 0.000 0.328 264 H C -0.327 175.040 175.328 0.065 0.000 1.073 264 H CA -0.610 55.473 56.048 0.058 0.000 1.229 264 H CB 2.751 32.479 29.762 -0.057 0.000 1.432 264 H HN 0.189 nan 8.280 nan 0.000 0.477 265 L N 5.397 126.755 121.223 0.224 0.000 2.321 265 L HA 0.239 4.578 4.340 -0.000 0.000 0.272 265 L C -0.358 176.632 176.870 0.200 0.000 1.050 265 L CA -0.715 54.162 54.840 0.061 0.000 0.893 265 L CB -0.045 41.932 42.059 -0.137 0.000 1.272 265 L HN 0.414 nan 8.230 nan 0.000 0.435 266 I N 2.488 123.121 120.570 0.105 0.000 2.779 266 I HA 0.178 4.347 4.170 -0.000 0.000 0.285 266 I C 0.960 177.177 176.117 0.167 0.000 1.134 266 I CA 0.426 61.812 61.300 0.144 0.000 1.398 266 I CB 1.405 39.447 38.000 0.071 0.000 1.404 266 I HN 0.496 nan 8.210 nan 0.000 0.587 267 T N 1.174 115.811 114.554 0.140 0.000 2.906 267 T HA 0.681 5.030 4.350 -0.000 0.000 0.295 267 T C 0.793 175.527 174.700 0.057 0.000 1.075 267 T CA -0.312 61.818 62.100 0.049 0.000 1.005 267 T CB 1.608 70.454 68.868 -0.037 0.000 1.136 267 T HN 0.606 nan 8.240 nan 0.000 0.498 268 A N 1.674 124.510 122.820 0.026 0.000 1.884 268 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 268 A C 1.761 179.374 177.584 0.048 0.000 1.197 268 A CA 2.257 54.317 52.037 0.039 0.000 0.637 268 A CB -1.162 17.847 19.000 0.016 0.000 0.827 268 A HN 0.995 nan 8.150 nan 0.000 0.450 269 D N -1.255 119.169 120.400 0.039 0.000 2.319 269 D HA 0.261 4.901 4.640 -0.000 0.000 0.230 269 D C 1.006 177.352 176.300 0.077 0.000 1.094 269 D CA 0.656 54.686 54.000 0.050 0.000 0.856 269 D CB -1.117 39.706 40.800 0.039 0.000 0.915 269 D HN 0.920 nan 8.370 nan 0.000 0.517 270 G N 1.219 110.077 108.800 0.095 0.000 2.338 270 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.296 270 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.296 270 G C 0.266 175.270 174.900 0.172 0.000 1.040 270 G CA -0.063 45.113 45.100 0.127 0.000 1.004 270 G HN 0.365 nan 8.290 nan 0.000 0.509 271 Q N -0.521 119.396 119.800 0.196 0.000 2.155 271 Q HA 0.332 4.672 4.340 -0.000 0.000 0.273 271 Q C 1.368 177.572 176.000 0.339 0.000 0.857 271 Q CA 0.337 56.324 55.803 0.307 0.000 1.116 271 Q CB 0.740 29.612 28.738 0.223 0.000 1.209 271 Q HN 0.603 nan 8.270 nan 0.000 0.460 272 G N 0.533 109.551 108.800 0.363 0.000 2.485 272 G HA2 0.547 4.506 3.960 -0.000 0.000 0.260 272 G HA3 0.547 4.506 3.960 -0.000 0.000 0.260 272 G C -0.108 175.096 174.900 0.507 0.000 1.459 272 G CA -0.384 45.015 45.100 0.498 0.000 1.060 272 G HN 0.220 nan 8.290 nan 0.000 0.546 273 I N -0.321 120.520 120.570 0.452 0.000 2.466 273 I HA 0.282 4.451 4.170 -0.000 0.000 0.289 273 I C -0.469 175.845 176.117 0.328 0.000 1.026 273 I CA -0.383 61.149 61.300 0.386 0.000 1.078 273 I CB 2.442 40.663 38.000 0.369 0.000 1.249 273 I HN 0.218 nan 8.210 nan 0.000 0.429 274 T N 6.932 121.612 114.554 0.209 0.000 2.829 274 T HA 0.563 4.913 4.350 -0.000 0.000 0.282 274 T C -0.633 173.975 174.700 -0.153 0.000 0.990 274 T CA -0.339 61.818 62.100 0.095 0.000 1.028 274 T CB 1.375 70.362 68.868 0.198 0.000 0.951 274 T HN 0.348 nan 8.240 nan 0.000 0.460 275 L N 4.537 125.563 121.223 -0.327 0.000 2.349 275 L HA 0.756 5.096 4.340 -0.000 0.000 0.278 275 L C -1.345 175.421 176.870 -0.172 0.000 0.996 275 L CA -0.646 53.938 54.840 -0.428 0.000 0.825 275 L CB 1.152 42.615 42.059 -0.994 0.000 1.243 275 L HN 0.385 nan 8.230 nan 0.000 0.412 276 V N 3.677 123.560 119.914 -0.051 0.000 2.495 276 V HA 0.369 4.488 4.120 -0.000 0.000 0.298 276 V C -0.334 175.876 176.094 0.194 0.000 1.031 276 V CA -0.700 61.670 62.300 0.117 0.000 0.871 276 V CB 1.742 33.724 31.823 0.266 0.000 0.988 276 V HN 0.771 nan 8.190 nan 0.000 0.432 277 N N 3.891 122.733 118.700 0.236 0.000 2.645 277 N HA 0.271 5.011 4.740 -0.000 0.000 0.233 277 N C 0.987 176.617 175.510 0.200 0.000 1.058 277 N CA -0.472 52.737 53.050 0.265 0.000 0.942 277 N CB 0.471 39.228 38.487 0.451 0.000 1.210 277 N HN 0.752 nan 8.380 nan 0.000 0.512 278 I N 0.147 120.783 120.570 0.110 0.000 3.176 278 I HA 0.255 4.425 4.170 -0.000 0.000 0.275 278 I C 1.072 177.200 176.117 0.017 0.000 1.298 278 I CA 0.169 61.467 61.300 -0.004 0.000 1.445 278 I CB -0.944 36.942 38.000 -0.191 0.000 1.075 278 I HN 0.489 nan 8.210 nan 0.000 0.482 279 G N 1.068 109.929 108.800 0.102 0.000 2.542 279 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.235 279 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.235 279 G C -0.537 174.402 174.900 0.066 0.000 1.286 279 G CA -0.131 45.041 45.100 0.120 0.000 0.904 279 G HN 0.351 nan 8.290 nan 0.000 0.577 280 V N 0.767 120.717 119.914 0.060 0.000 2.769 280 V HA 0.881 5.001 4.120 -0.000 0.000 0.312 280 V C 0.743 176.841 176.094 0.007 0.000 1.061 280 V CA 1.351 63.673 62.300 0.036 0.000 0.931 280 V CB 1.322 33.197 31.823 0.087 0.000 1.010 280 V HN 2.984 nan 8.190 nan 0.000 0.433 281 G N 5.592 114.382 108.800 -0.017 0.000 2.640 281 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.686 281 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.686 281 G C -2.812 172.045 174.900 -0.071 0.000 1.229 281 G CA -0.201 44.884 45.100 -0.026 0.000 0.796 281 G HN 0.559 nan 8.290 nan 0.000 0.654 282 P HA 0.054 nan 4.420 nan 0.000 0.220 282 P C 2.099 179.338 177.300 -0.102 0.000 1.152 282 P CA 1.534 64.573 63.100 -0.101 0.000 0.812 282 P CB 0.223 31.872 31.700 -0.085 0.000 0.792 283 S N -0.523 115.138 115.700 -0.066 0.000 2.359 283 S HA -0.207 4.263 4.470 -0.000 0.000 0.224 283 S C 1.803 176.338 174.600 -0.109 0.000 1.035 283 S CA 1.577 59.741 58.200 -0.060 0.000 1.018 283 S CB -1.174 62.011 63.200 -0.024 0.000 0.876 283 S HN 0.328 nan 8.310 nan 0.000 0.448 284 N N 0.945 119.569 118.700 -0.127 0.000 2.142 284 N HA -0.040 4.700 4.740 -0.000 0.000 0.186 284 N C 2.055 177.408 175.510 -0.262 0.000 1.023 284 N CA 0.868 53.805 53.050 -0.189 0.000 0.852 284 N CB -0.240 38.155 38.487 -0.153 0.000 0.998 284 N HN 0.383 nan 8.380 nan 0.000 0.424 285 A N 2.020 124.675 122.820 -0.275 0.000 1.892 285 A HA -0.244 4.075 4.320 -0.000 0.000 0.218 285 A C 2.097 179.462 177.584 -0.364 0.000 1.188 285 A CA 1.558 53.355 52.037 -0.401 0.000 0.631 285 A CB -0.545 18.245 19.000 -0.350 0.000 0.822 285 A HN 0.246 nan 8.150 nan 0.000 0.447 286 K N -1.112 119.147 120.400 -0.234 0.000 2.002 286 K HA -0.136 4.184 4.320 -0.000 0.000 0.209 286 K C 2.085 178.588 176.600 -0.162 0.000 1.048 286 K CA 1.903 58.093 56.287 -0.161 0.000 0.930 286 K CB -0.478 31.965 32.500 -0.096 0.000 0.714 286 K HN 0.424 nan 8.250 nan 0.000 0.438 287 T N 1.875 116.321 114.554 -0.179 0.000 2.635 287 T HA -0.197 4.152 4.350 -0.000 0.000 0.267 287 T C 1.801 176.352 174.700 -0.248 0.000 1.040 287 T CA 1.597 63.575 62.100 -0.203 0.000 1.156 287 T CB -0.281 68.461 68.868 -0.209 0.000 0.863 287 T HN 0.224 nan 8.240 nan 0.000 0.430 288 I N 0.753 121.164 120.570 -0.265 0.000 2.286 288 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 288 I C 2.335 178.354 176.117 -0.163 0.000 1.115 288 I CA 0.763 61.953 61.300 -0.184 0.000 1.392 288 I CB -0.541 37.310 38.000 -0.249 0.000 1.065 288 I HN 0.309 nan 8.210 nan 0.000 0.418 289 C N 0.295 119.430 119.300 -0.276 0.000 2.450 289 C HA -0.090 4.370 4.460 -0.000 0.000 0.279 289 C C 2.340 177.342 174.990 0.022 0.000 1.335 289 C CA 0.573 59.489 59.018 -0.170 0.000 1.749 289 C CB -1.200 26.419 27.740 -0.201 0.000 1.963 289 C HN 0.495 nan 8.230 nan 0.000 0.501 290 D N 0.079 120.428 120.400 -0.086 0.000 2.149 290 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 290 D C 1.962 178.003 176.300 -0.432 0.000 0.990 290 D CA 1.391 55.260 54.000 -0.218 0.000 0.839 290 D CB -0.349 40.263 40.800 -0.313 0.000 0.948 290 D HN 0.612 nan 8.370 nan 0.000 0.460 291 H N -0.699 118.308 119.070 -0.105 0.000 2.370 291 H HA 0.062 4.618 4.556 -0.001 0.000 0.304 291 H C 2.085 177.296 175.328 -0.196 0.000 1.055 291 H CA 0.141 56.092 56.048 -0.161 0.000 1.373 291 H CB -0.603 29.119 29.762 -0.066 0.000 1.423 291 H HN 0.066 nan 8.280 nan 0.000 0.533 292 L N 1.643 122.893 121.223 0.046 0.000 2.187 292 L HA -0.056 4.283 4.340 -0.000 0.000 0.213 292 L C 2.383 179.311 176.870 0.097 0.000 1.100 292 L CA 1.389 56.281 54.840 0.087 0.000 0.765 292 L CB -0.884 41.352 42.059 0.295 0.000 0.904 292 L HN 0.194 nan 8.230 nan 0.000 0.437 293 A N -0.895 121.933 122.820 0.014 0.000 1.978 293 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 293 A C 2.263 179.700 177.584 -0.245 0.000 1.170 293 A CA 1.957 53.920 52.037 -0.124 0.000 0.636 293 A CB -1.183 17.440 19.000 -0.628 0.000 0.810 293 A HN 0.480 nan 8.150 nan 0.000 0.448 294 V N -2.547 117.073 119.914 -0.490 0.000 2.970 294 V HA -0.019 4.100 4.120 -0.000 0.000 0.260 294 V C 1.849 177.883 176.094 -0.099 0.000 1.100 294 V CA 1.581 63.617 62.300 -0.439 0.000 1.122 294 V CB -0.739 30.770 31.823 -0.524 0.000 0.721 294 V HN 0.446 nan 8.190 nan 0.000 0.483 295 L N -0.303 120.861 121.223 -0.098 0.000 2.599 295 L HA 0.259 4.598 4.340 -0.000 0.000 0.230 295 L C 0.894 177.692 176.870 -0.120 0.000 1.141 295 L CA -0.032 54.766 54.840 -0.069 0.000 0.877 295 L CB -0.306 41.657 42.059 -0.160 0.000 1.009 295 L HN 0.333 nan 8.230 nan 0.000 0.447 296 R N -1.167 119.255 120.500 -0.130 0.000 3.146 296 R HA -0.139 4.201 4.340 -0.000 0.000 0.250 296 R C -2.257 173.949 176.300 -0.156 0.000 0.912 296 R CA 0.023 56.017 56.100 -0.177 0.000 0.633 296 R CB -2.151 27.913 30.300 -0.393 0.000 1.180 296 R HN 0.243 nan 8.270 nan 0.000 0.464 297 P HA 0.052 nan 4.420 nan 0.000 0.271 297 P C 0.698 177.882 177.300 -0.195 0.000 1.244 297 P CA -0.299 62.718 63.100 -0.138 0.000 0.793 297 P CB 0.551 32.227 31.700 -0.040 0.000 0.984 298 D N -0.948 119.279 120.400 -0.287 0.000 2.271 298 D HA 0.109 4.748 4.640 -0.000 0.000 0.206 298 D C 0.205 176.351 176.300 -0.258 0.000 0.967 298 D CA 0.933 54.795 54.000 -0.230 0.000 0.867 298 D CB 0.479 40.988 40.800 -0.484 0.000 0.960 298 D HN 0.069 nan 8.370 nan 0.000 0.509 299 V N 0.169 119.935 119.914 -0.246 0.000 3.088 299 V HA 0.420 4.539 4.120 -0.000 0.000 0.272 299 V C -2.185 173.924 176.094 0.024 0.000 1.611 299 V CA -0.953 61.256 62.300 -0.151 0.000 0.990 299 V CB 1.610 33.429 31.823 -0.006 0.000 1.234 299 V HN 0.136 nan 8.190 nan 0.000 0.453 300 W N 6.281 127.596 121.300 0.026 0.000 2.957 300 W HA 0.883 5.542 4.660 -0.001 0.000 0.336 300 W C -2.060 174.492 176.519 0.054 0.000 1.087 300 W CA -1.417 55.895 57.345 -0.055 0.000 1.235 300 W CB 0.668 30.064 29.460 -0.108 0.000 1.399 300 W HN 0.498 nan 8.180 nan 0.000 0.480 304 G N 3.743 112.483 108.800 -0.099 0.000 2.788 304 G HA2 0.682 4.642 3.960 -0.000 0.000 0.293 304 G HA3 0.682 4.642 3.960 -0.000 0.000 0.293 304 G C -1.043 174.001 174.900 0.240 0.000 1.392 304 G CA -0.603 44.450 45.100 -0.079 0.000 0.810 304 G HN 0.632 nan 8.290 nan 0.000 0.508 305 H N -2.447 116.784 119.070 0.269 0.000 2.508 305 H HA 0.771 5.327 4.556 -0.000 0.000 0.358 305 H C 0.479 175.807 175.328 -0.001 0.000 1.212 305 H CA -0.678 55.427 56.048 0.094 0.000 1.356 305 H CB 1.249 30.881 29.762 -0.216 0.000 1.525 305 H HN 0.947 nan 8.280 nan 0.000 0.578 306 C N -0.205 119.153 119.300 0.097 0.000 3.320 306 C HA 0.869 5.329 4.460 -0.000 0.000 0.335 306 C C 0.390 175.406 174.990 0.042 0.000 1.430 306 C CA -0.527 58.525 59.018 0.058 0.000 1.271 306 C CB 1.044 28.788 27.740 0.006 0.000 1.609 306 C HN 1.247 nan 8.230 nan 0.000 0.457 307 G N 0.067 108.896 108.800 0.050 0.000 2.348 307 G HA2 0.604 4.564 3.960 -0.000 0.000 0.312 307 G HA3 0.604 4.564 3.960 -0.000 0.000 0.312 307 G C 0.120 175.034 174.900 0.024 0.000 1.126 307 G CA 0.056 45.198 45.100 0.070 0.000 0.865 307 G HN 1.573 nan 8.290 nan 0.000 0.474 308 G N 0.647 109.458 108.800 0.018 0.000 2.325 308 G HA2 0.432 4.392 3.960 -0.000 0.000 0.298 308 G HA3 0.432 4.392 3.960 -0.000 0.000 0.298 308 G C 0.688 175.611 174.900 0.039 0.000 1.134 308 G CA -0.589 44.504 45.100 -0.011 0.000 0.876 308 G HN 0.548 nan 8.290 nan 0.000 0.452 309 L N 1.720 122.964 121.223 0.035 0.000 2.554 309 L HA 0.258 4.598 4.340 -0.000 0.000 0.225 309 L C 0.903 177.867 176.870 0.156 0.000 1.104 309 L CA 0.028 54.944 54.840 0.127 0.000 0.866 309 L CB -0.058 42.053 42.059 0.088 0.000 1.047 309 L HN 0.251 nan 8.230 nan 0.000 0.468 310 R N 0.587 121.100 120.500 0.022 0.000 2.407 310 R HA 0.104 4.444 4.340 -0.000 0.000 0.303 310 R C 1.041 177.209 176.300 -0.220 0.000 0.981 310 R CA -0.356 55.736 56.100 -0.014 0.000 0.905 310 R CB 1.307 31.591 30.300 -0.027 0.000 1.099 310 R HN -0.093 nan 8.270 nan 0.000 0.459 311 E N 1.950 122.035 120.200 -0.191 0.000 2.086 311 E HA -0.224 4.126 4.350 -0.000 0.000 0.205 311 E C 1.118 177.566 176.600 -0.254 0.000 1.027 311 E CA 2.587 58.782 56.400 -0.342 0.000 0.830 311 E CB 0.139 29.863 29.700 0.041 0.000 0.751 311 E HN 0.605 nan 8.360 nan 0.000 0.456 312 S N -0.017 115.605 115.700 -0.130 0.000 2.469 312 S HA -0.124 4.345 4.470 -0.000 0.000 0.238 312 S C 1.067 175.595 174.600 -0.121 0.000 0.998 312 S CA 0.297 58.435 58.200 -0.102 0.000 0.957 312 S CB -0.216 62.947 63.200 -0.061 0.000 0.764 312 S HN 0.223 nan 8.310 nan 0.000 0.514 313 Q N 1.029 120.740 119.800 -0.148 0.000 2.373 313 Q HA 0.600 4.940 4.340 -0.000 0.000 0.255 313 Q C -0.392 175.519 176.000 -0.148 0.000 0.980 313 Q CA 0.036 55.758 55.803 -0.135 0.000 0.882 313 Q CB 1.033 29.696 28.738 -0.125 0.000 1.249 313 Q HN 0.554 nan 8.270 nan 0.000 0.438 314 A N 2.820 125.559 122.820 -0.135 0.000 2.365 314 A HA 0.489 4.809 4.320 -0.000 0.000 0.318 314 A C -0.469 177.042 177.584 -0.122 0.000 1.091 314 A CA -0.794 51.159 52.037 -0.140 0.000 0.763 314 A CB 0.758 19.660 19.000 -0.162 0.000 1.248 314 A HN 0.776 nan 8.150 nan 0.000 0.442 315 I N 1.794 122.312 120.570 -0.086 0.000 2.821 315 I HA 0.184 4.353 4.170 -0.000 0.000 0.294 315 I C 1.485 177.590 176.117 -0.019 0.000 1.210 315 I CA 2.137 63.422 61.300 -0.025 0.000 1.430 315 I CB 0.320 38.353 38.000 0.055 0.000 1.356 315 I HN 1.132 nan 8.210 nan 0.000 0.563 316 G N 4.155 112.941 108.800 -0.024 0.000 2.238 316 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 316 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 316 G C 0.082 174.740 174.900 -0.403 0.000 0.996 316 G CA -0.458 44.585 45.100 -0.095 0.000 0.632 316 G HN 0.559 nan 8.290 nan 0.000 0.503 317 D N 0.105 120.304 120.400 -0.335 0.000 2.361 317 D HA 0.518 5.157 4.640 -0.000 0.000 0.239 317 D C 0.170 176.164 176.300 -0.510 0.000 1.200 317 D CA 0.388 54.144 54.000 -0.407 0.000 0.915 317 D CB 0.330 41.011 40.800 -0.198 0.000 1.170 317 D HN 0.214 nan 8.370 nan 0.000 0.444 318 Y N -0.826 119.443 120.300 -0.052 0.000 2.496 318 Y HA 0.493 5.043 4.550 -0.000 0.000 0.331 318 Y C 0.231 176.108 175.900 -0.039 0.000 1.140 318 Y CA -0.944 57.119 58.100 -0.061 0.000 1.166 318 Y CB 1.409 39.840 38.460 -0.049 0.000 1.249 318 Y HN -0.086 nan 8.280 nan 0.000 0.479 319 V N 3.725 123.733 119.914 0.156 0.000 2.482 319 V HA 0.290 4.410 4.120 -0.000 0.000 0.295 319 V C -1.209 174.928 176.094 0.072 0.000 1.026 319 V CA -0.741 61.597 62.300 0.063 0.000 0.856 319 V CB 1.773 33.603 31.823 0.012 0.000 1.001 319 V HN 0.522 nan 8.190 nan 0.000 0.424 320 L N 5.408 126.657 121.223 0.043 0.000 2.262 320 L HA 0.835 5.175 4.340 -0.000 0.000 0.288 320 L C 0.582 177.435 176.870 -0.030 0.000 1.035 320 L CA -0.014 54.855 54.840 0.049 0.000 0.820 320 L CB 0.971 43.083 42.059 0.087 0.000 1.204 320 L HN 0.758 nan 8.230 nan 0.000 0.424 321 A N 3.741 126.547 122.820 -0.024 0.000 2.450 321 A HA 0.381 4.701 4.320 -0.000 0.000 0.255 321 A C 0.383 177.911 177.584 -0.093 0.000 1.096 321 A CA 0.261 52.208 52.037 -0.151 0.000 0.778 321 A CB -0.141 18.717 19.000 -0.237 0.000 1.031 321 A HN 0.979 nan 8.150 nan 0.000 0.494 322 H N 0.141 119.067 119.070 -0.239 0.000 2.986 322 H HA 0.625 5.181 4.556 -0.000 0.000 0.267 322 H C -0.161 175.041 175.328 -0.210 0.000 1.072 322 H CA -0.016 55.936 56.048 -0.160 0.000 1.202 322 H CB -0.365 29.340 29.762 -0.095 0.000 1.535 322 H HN 1.001 nan 8.280 nan 0.000 0.522 323 A N -0.042 122.724 122.820 -0.089 0.000 2.586 323 A HA 0.597 4.917 4.320 -0.000 0.000 0.291 323 A C -2.211 175.083 177.584 -0.483 0.000 1.062 323 A CA -0.848 51.044 52.037 -0.242 0.000 0.666 323 A CB 0.815 19.712 19.000 -0.171 0.000 1.281 323 A HN 0.162 nan 8.150 nan 0.000 0.421 324 Y N -0.241 120.052 120.300 -0.011 0.000 2.406 324 Y HA 0.581 5.131 4.550 -0.000 0.000 0.340 324 Y C -0.327 175.526 175.900 -0.079 0.000 0.975 324 Y CA -0.708 57.362 58.100 -0.051 0.000 1.056 324 Y CB 2.124 40.542 38.460 -0.070 0.000 1.210 324 Y HN 0.615 nan 8.280 nan 0.000 0.448 325 L N 4.481 125.721 121.223 0.029 0.000 2.268 325 L HA 0.481 4.821 4.340 -0.000 0.000 0.289 325 L C -0.194 176.656 176.870 -0.033 0.000 1.064 325 L CA -0.557 54.269 54.840 -0.024 0.000 0.824 325 L CB 0.267 42.275 42.059 -0.086 0.000 1.202 325 L HN 0.538 nan 8.230 nan 0.000 0.433 326 R N 3.714 124.197 120.500 -0.029 0.000 2.853 326 R HA 0.105 4.445 4.340 -0.000 0.000 0.238 326 R C -0.401 175.841 176.300 -0.096 0.000 1.538 326 R CA 0.056 56.115 56.100 -0.067 0.000 1.166 326 R CB -0.126 30.134 30.300 -0.067 0.000 1.201 326 R HN 0.569 nan 8.270 nan 0.000 0.606 327 D N 0.848 121.162 120.400 -0.144 0.000 2.525 327 D HA -0.037 4.603 4.640 -0.000 0.000 0.229 327 D C 0.346 176.381 176.300 -0.442 0.000 1.202 327 D CA 0.245 54.103 54.000 -0.237 0.000 0.828 327 D CB 0.566 41.285 40.800 -0.135 0.000 1.008 327 D HN 0.460 nan 8.370 nan 0.000 0.493 328 D N -1.136 119.069 120.400 -0.325 0.000 2.348 328 D HA -0.110 4.530 4.640 -0.000 0.000 0.211 328 D C 0.917 177.087 176.300 -0.217 0.000 0.998 328 D CA 0.348 54.185 54.000 -0.273 0.000 0.873 328 D CB -0.029 40.674 40.800 -0.160 0.000 0.925 328 D HN 0.077 nan 8.370 nan 0.000 0.524 329 H N -0.533 118.526 119.070 -0.020 0.000 5.197 329 H HA -0.223 4.333 4.556 -0.000 0.000 0.082 329 H C 1.873 177.189 175.328 -0.021 0.000 0.552 329 H CA 1.375 57.415 56.048 -0.014 0.000 1.126 329 H CB -1.612 28.150 29.762 -0.001 0.000 0.581 329 H HN 0.249 nan 8.280 nan 0.000 0.658 330 V N 1.303 121.268 119.914 0.086 0.000 2.636 330 V HA -0.208 3.912 4.120 -0.000 0.000 0.258 330 V C 2.171 178.270 176.094 0.008 0.000 1.092 330 V CA 2.422 64.743 62.300 0.034 0.000 1.110 330 V CB -0.367 31.452 31.823 -0.007 0.000 0.685 330 V HN 0.366 nan 8.190 nan 0.000 0.481 331 L N -1.241 119.977 121.223 -0.007 0.000 2.906 331 L HA 0.222 4.562 4.340 -0.000 0.000 0.255 331 L C 1.512 178.375 176.870 -0.010 0.000 1.166 331 L CA -0.119 54.708 54.840 -0.022 0.000 0.977 331 L CB 0.198 42.221 42.059 -0.060 0.000 1.313 331 L HN 0.181 nan 8.230 nan 0.000 0.549 332 D N 1.345 121.754 120.400 0.014 0.000 2.158 332 D HA -0.201 4.438 4.640 -0.000 0.000 0.197 332 D C 2.180 178.487 176.300 0.011 0.000 0.995 332 D CA 1.568 55.579 54.000 0.020 0.000 0.846 332 D CB 0.198 41.029 40.800 0.051 0.000 0.941 332 D HN 0.357 nan 8.370 nan 0.000 0.456 333 A N 0.409 123.236 122.820 0.011 0.000 1.855 333 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 333 A C 2.383 179.970 177.584 0.005 0.000 1.191 333 A CA 2.041 54.083 52.037 0.008 0.000 0.613 333 A CB -0.769 18.237 19.000 0.010 0.000 0.829 333 A HN 0.238 nan 8.150 nan 0.000 0.442 334 V N -3.908 116.007 119.914 0.002 0.000 3.129 334 V HA 0.327 4.447 4.120 -0.000 0.000 0.259 334 V C 0.634 176.726 176.094 -0.004 0.000 1.116 334 V CA 0.950 63.249 62.300 -0.001 0.000 1.127 334 V CB -0.248 31.572 31.823 -0.006 0.000 0.742 334 V HN 0.327 nan 8.190 nan 0.000 0.474 335 L N 1.503 122.721 121.223 -0.008 0.000 2.534 335 L HA 0.654 4.994 4.340 -0.000 0.000 0.259 335 L C -2.861 174.001 176.870 -0.014 0.000 1.108 335 L CA -1.660 53.177 54.840 -0.006 0.000 0.905 335 L CB 1.459 43.506 42.059 -0.020 0.000 1.138 335 L HN -0.008 nan 8.230 nan 0.000 0.475 336 P HA 0.070 nan 4.420 nan 0.000 0.264 336 P C -2.073 175.218 177.300 -0.016 0.000 1.179 336 P CA -0.597 62.500 63.100 -0.004 0.000 0.763 336 P CB 0.223 31.924 31.700 0.001 0.000 0.806 337 P HA -0.178 nan 4.420 nan 0.000 0.221 337 P C 0.767 178.054 177.300 -0.022 0.000 1.145 337 P CA 1.386 64.475 63.100 -0.017 0.000 0.795 337 P CB -0.201 31.501 31.700 0.003 0.000 0.775 338 D N -1.629 118.763 120.400 -0.014 0.000 2.340 338 D HA -0.042 4.598 4.640 -0.000 0.000 0.220 338 D C 0.365 176.654 176.300 -0.017 0.000 1.039 338 D CA 0.229 54.221 54.000 -0.012 0.000 0.866 338 D CB -0.138 40.660 40.800 -0.003 0.000 0.913 338 D HN 0.090 nan 8.370 nan 0.000 0.523 339 I N 3.386 123.939 120.570 -0.029 0.000 2.352 339 I HA 0.187 4.357 4.170 -0.000 0.000 0.290 339 I C -2.013 174.048 176.117 -0.093 0.000 1.036 339 I CA -2.438 58.841 61.300 -0.035 0.000 1.336 339 I CB 0.589 38.577 38.000 -0.021 0.000 1.407 339 I HN -0.140 nan 8.210 nan 0.000 0.497 340 P HA 0.233 nan 4.420 nan 0.000 0.276 340 P C -0.700 176.459 177.300 -0.235 0.000 1.235 340 P CA -0.260 62.778 63.100 -0.103 0.000 0.772 340 P CB 1.257 32.933 31.700 -0.039 0.000 0.871 341 I N 5.881 126.321 120.570 -0.216 0.000 2.330 341 I HA 0.252 4.422 4.170 -0.000 0.000 0.286 341 I C -1.202 174.926 176.117 0.019 0.000 1.025 341 I CA -2.427 58.704 61.300 -0.282 0.000 1.197 341 I CB 0.618 38.481 38.000 -0.228 0.000 1.358 341 I HN 0.279 nan 8.210 nan 0.000 0.467 342 P HA 0.346 nan 4.420 nan 0.000 0.302 342 P C -0.415 177.036 177.300 0.252 0.000 1.307 342 P CA -0.364 62.823 63.100 0.146 0.000 0.754 342 P CB 1.110 32.890 31.700 0.133 0.000 1.298 343 S N -0.456 115.326 115.700 0.138 0.000 2.549 343 S HA 0.456 4.926 4.470 -0.000 0.000 0.297 343 S C 0.052 174.648 174.600 -0.007 0.000 1.115 343 S CA -0.565 57.699 58.200 0.106 0.000 1.059 343 S CB 0.465 63.710 63.200 0.074 0.000 1.046 343 S HN 0.212 nan 8.310 nan 0.000 0.506 344 I N 3.078 123.577 120.570 -0.118 0.000 2.287 344 I HA 0.238 4.407 4.170 -0.000 0.000 0.290 344 I C 1.445 177.519 176.117 -0.072 0.000 1.069 344 I CA -0.591 60.620 61.300 -0.148 0.000 1.237 344 I CB -0.326 37.495 38.000 -0.297 0.000 1.418 344 I HN 0.814 nan 8.210 nan 0.000 0.481 345 A N 5.955 128.751 122.820 -0.040 0.000 1.915 345 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 345 A C 1.979 179.554 177.584 -0.017 0.000 1.198 345 A CA 1.970 53.993 52.037 -0.023 0.000 0.647 345 A CB -0.328 18.660 19.000 -0.019 0.000 0.825 345 A HN 0.674 nan 8.150 nan 0.000 0.456 346 E N -0.421 119.766 120.200 -0.021 0.000 2.051 346 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 346 E C 1.963 178.566 176.600 0.005 0.000 0.991 346 E CA 1.314 57.712 56.400 -0.003 0.000 0.799 346 E CB -0.639 29.060 29.700 -0.003 0.000 0.748 346 E HN 0.382 nan 8.360 nan 0.000 0.449 347 V N 1.283 121.186 119.914 -0.018 0.000 2.407 347 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 347 V C 2.211 178.325 176.094 0.034 0.000 1.055 347 V CA 1.570 63.871 62.300 0.002 0.000 1.049 347 V CB -0.526 31.273 31.823 -0.040 0.000 0.662 347 V HN 0.250 nan 8.190 nan 0.000 0.455 348 Q N 0.123 119.939 119.800 0.027 0.000 2.084 348 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 348 Q C 2.436 178.483 176.000 0.078 0.000 0.978 348 Q CA 1.510 57.344 55.803 0.052 0.000 0.844 348 Q CB -0.368 28.386 28.738 0.026 0.000 0.898 348 Q HN 0.612 nan 8.270 nan 0.000 0.426 349 R N 0.438 120.971 120.500 0.055 0.000 2.083 349 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 349 R C 2.342 178.714 176.300 0.121 0.000 1.137 349 R CA 1.279 57.431 56.100 0.086 0.000 0.951 349 R CB -0.484 29.847 30.300 0.050 0.000 0.851 349 R HN 0.238 nan 8.270 nan 0.000 0.434 350 A N 1.212 124.079 122.820 0.079 0.000 1.883 350 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 350 A C 2.046 179.669 177.584 0.066 0.000 1.186 350 A CA 1.223 53.299 52.037 0.065 0.000 0.624 350 A CB -0.439 18.592 19.000 0.052 0.000 0.822 350 A HN 0.096 nan 8.150 nan 0.000 0.444 351 L N -1.967 119.305 121.223 0.081 0.000 2.046 351 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 351 L C 2.361 179.280 176.870 0.082 0.000 1.077 351 L CA 1.921 56.803 54.840 0.070 0.000 0.747 351 L CB -1.639 40.474 42.059 0.090 0.000 0.896 351 L HN 0.612 nan 8.230 nan 0.000 0.432 352 Y N 0.835 121.136 120.300 0.001 0.000 2.145 352 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 352 Y C 2.398 178.296 175.900 -0.004 0.000 1.145 352 Y CA 1.842 59.942 58.100 -0.000 0.000 1.148 352 Y CB -0.070 38.395 38.460 0.007 0.000 0.981 352 Y HN 0.268 nan 8.280 nan 0.000 0.507 353 D N -0.053 120.402 120.400 0.091 0.000 2.117 353 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 353 D C 2.265 178.526 176.300 -0.064 0.000 0.982 353 D CA 1.388 55.388 54.000 -0.000 0.000 0.828 353 D CB -0.605 40.233 40.800 0.063 0.000 0.967 353 D HN 0.466 nan 8.370 nan 0.000 0.464 354 A N 0.397 123.191 122.820 -0.043 0.000 1.972 354 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 354 A C 2.327 179.844 177.584 -0.111 0.000 1.169 354 A CA 1.905 53.905 52.037 -0.063 0.000 0.635 354 A CB -0.794 18.176 19.000 -0.050 0.000 0.810 354 A HN 0.208 nan 8.150 nan 0.000 0.446 355 T N -0.231 114.229 114.554 -0.156 0.000 2.821 355 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 355 T C 1.914 176.511 174.700 -0.172 0.000 1.046 355 T CA 1.569 63.549 62.100 -0.200 0.000 1.139 355 T CB -0.110 68.625 68.868 -0.222 0.000 0.871 355 T HN 0.529 nan 8.240 nan 0.000 0.454 356 K N 0.735 121.007 120.400 -0.213 0.000 1.984 356 K HA 0.054 4.374 4.320 -0.000 0.000 0.209 356 K C 2.279 178.827 176.600 -0.088 0.000 1.046 356 K CA 1.047 57.233 56.287 -0.167 0.000 0.934 356 K CB -0.387 32.003 32.500 -0.184 0.000 0.717 356 K HN 0.256 nan 8.250 nan 0.000 0.438 357 L N 0.697 121.877 121.223 -0.072 0.000 1.989 357 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 357 L C 2.377 179.228 176.870 -0.032 0.000 1.071 357 L CA 1.142 55.958 54.840 -0.040 0.000 0.749 357 L CB -0.583 41.458 42.059 -0.030 0.000 0.890 357 L HN 0.017 nan 8.230 nan 0.000 0.431 358 V N -1.623 118.264 119.914 -0.045 0.000 2.591 358 V HA -0.152 3.967 4.120 -0.000 0.000 0.249 358 V C 2.393 178.481 176.094 -0.010 0.000 1.053 358 V CA 1.773 64.054 62.300 -0.032 0.000 1.068 358 V CB 0.279 32.069 31.823 -0.056 0.000 0.689 358 V HN 0.426 nan 8.190 nan 0.000 0.462 359 S N -0.164 115.529 115.700 -0.012 0.000 2.511 359 S HA 0.219 4.689 4.470 -0.000 0.000 0.214 359 S C 1.348 175.959 174.600 0.019 0.000 0.997 359 S CA 0.389 58.612 58.200 0.038 0.000 0.908 359 S CB -0.351 62.903 63.200 0.089 0.000 0.803 359 S HN 0.617 nan 8.310 nan 0.000 0.504 360 G N 2.643 111.437 108.800 -0.010 0.000 2.134 360 G HA2 0.004 3.964 3.960 -0.000 0.000 0.253 360 G HA3 0.004 3.964 3.960 -0.000 0.000 0.253 360 G C -0.340 174.559 174.900 -0.001 0.000 0.960 360 G CA 0.165 45.257 45.100 -0.013 0.000 0.922 360 G HN 0.320 nan 8.290 nan 0.000 0.394 361 R N 3.318 123.817 120.500 -0.003 0.000 2.435 361 R HA 0.255 4.594 4.340 -0.000 0.000 0.308 361 R C -2.676 173.623 176.300 -0.001 0.000 0.975 361 R CA -1.879 54.221 56.100 0.001 0.000 0.867 361 R CB 2.066 32.367 30.300 0.002 0.000 1.171 361 R HN 0.312 nan 8.270 nan 0.000 0.470 362 P HA 0.157 nan 4.420 nan 0.000 0.264 362 P C 0.416 177.716 177.300 -0.000 0.000 1.236 362 P CA 0.548 63.648 63.100 0.000 0.000 0.811 362 P CB 0.556 32.257 31.700 0.002 0.000 0.840 363 G N 2.281 111.081 108.800 -0.000 0.000 2.157 363 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.114 363 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.114 363 G C -0.403 174.496 174.900 -0.002 0.000 1.041 363 G CA -0.085 45.015 45.100 -0.001 0.000 0.714 363 G HN 0.656 nan 8.290 nan 0.000 0.492 364 E N -0.802 119.397 120.200 -0.002 0.000 2.398 364 E HA 0.502 4.851 4.350 -0.000 0.000 0.280 364 E C -1.177 175.422 176.600 -0.001 0.000 1.122 364 E CA -1.092 55.306 56.400 -0.002 0.000 0.873 364 E CB 0.569 30.265 29.700 -0.006 0.000 1.294 364 E HN 0.152 nan 8.360 nan 0.000 0.435 365 E N 0.694 120.895 120.200 0.003 0.000 2.242 365 E HA 0.249 4.599 4.350 -0.000 0.000 0.275 365 E C 1.109 177.710 176.600 0.001 0.000 1.002 365 E CA -0.258 56.148 56.400 0.009 0.000 0.841 365 E CB 2.046 31.761 29.700 0.024 0.000 1.109 365 E HN 0.491 nan 8.360 nan 0.000 0.394 366 V N 0.467 120.372 119.914 -0.015 0.000 2.568 366 V HA -0.275 3.845 4.120 -0.000 0.000 0.253 366 V C 1.638 177.737 176.094 0.008 0.000 1.072 366 V CA 1.426 63.706 62.300 -0.034 0.000 1.084 366 V CB -0.606 31.130 31.823 -0.145 0.000 0.676 366 V HN 0.623 nan 8.190 nan 0.000 0.469 367 K N 0.075 120.496 120.400 0.036 0.000 2.520 367 K HA -0.170 4.150 4.320 -0.000 0.000 0.197 367 K C 2.109 178.719 176.600 0.018 0.000 1.044 367 K CA 1.628 57.943 56.287 0.047 0.000 0.938 367 K CB -0.134 32.398 32.500 0.052 0.000 0.767 367 K HN 0.706 nan 8.250 nan 0.000 0.481 368 Q N -1.231 118.572 119.800 0.004 0.000 2.396 368 Q HA 0.005 4.344 4.340 -0.000 0.000 0.209 368 Q C 1.637 177.621 176.000 -0.026 0.000 0.906 368 Q CA 0.369 56.163 55.803 -0.014 0.000 0.927 368 Q CB 0.490 29.216 28.738 -0.019 0.000 1.069 368 Q HN 0.024 nan 8.270 nan 0.000 0.523 369 R N -0.176 120.320 120.500 -0.008 0.000 2.257 369 R HA 0.194 4.534 4.340 -0.000 0.000 0.195 369 R C -0.326 175.990 176.300 0.028 0.000 0.921 369 R CA 0.152 56.244 56.100 -0.014 0.000 1.069 369 R CB 0.526 30.840 30.300 0.022 0.000 1.115 369 R HN 0.055 nan 8.270 nan 0.000 0.571 370 L N 1.016 122.278 121.223 0.064 0.000 2.329 370 L HA 0.615 4.955 4.340 -0.000 0.000 0.279 370 L C -1.245 175.663 176.870 0.064 0.000 1.014 370 L CA -0.731 54.169 54.840 0.101 0.000 0.814 370 L CB 1.589 43.709 42.059 0.102 0.000 1.257 370 L HN -0.020 nan 8.230 nan 0.000 0.424 371 R N 2.194 122.722 120.500 0.047 0.000 2.513 371 R HA 0.637 4.977 4.340 -0.000 0.000 0.301 371 R C -1.423 174.862 176.300 -0.025 0.000 0.968 371 R CA -0.267 55.834 56.100 0.001 0.000 0.872 371 R CB 1.687 31.968 30.300 -0.032 0.000 1.177 371 R HN 0.715 nan 8.270 nan 0.000 0.444 372 T N 2.808 117.326 114.554 -0.061 0.000 2.749 372 T HA 0.778 5.128 4.350 -0.000 0.000 0.287 372 T C -0.346 174.125 174.700 -0.382 0.000 0.970 372 T CA 0.018 62.025 62.100 -0.155 0.000 0.980 372 T CB 1.382 70.195 68.868 -0.092 0.000 0.924 372 T HN 0.758 nan 8.240 nan 0.000 0.456 373 G N 1.754 110.211 108.800 -0.571 0.000 2.561 373 G HA2 0.510 4.469 3.960 -0.000 0.000 0.310 373 G HA3 0.510 4.469 3.960 -0.000 0.000 0.310 373 G C -1.012 173.529 174.900 -0.597 0.000 1.292 373 G CA -0.662 43.952 45.100 -0.810 0.000 0.811 373 G HN 0.520 nan 8.290 nan 0.000 0.482 374 T N 0.309 114.723 114.554 -0.233 0.000 2.856 374 T HA 0.533 4.883 4.350 -0.000 0.000 0.292 374 T C -0.088 174.511 174.700 -0.168 0.000 0.980 374 T CA -0.040 62.014 62.100 -0.076 0.000 1.091 374 T CB 1.322 70.205 68.868 0.026 0.000 0.936 374 T HN 0.459 nan 8.240 nan 0.000 0.503 375 V N 4.017 123.812 119.914 -0.199 0.000 2.513 375 V HA 0.420 4.540 4.120 -0.000 0.000 0.299 375 V C -0.039 175.968 176.094 -0.145 0.000 1.035 375 V CA -0.820 61.381 62.300 -0.165 0.000 0.889 375 V CB 1.997 33.766 31.823 -0.090 0.000 0.988 375 V HN 0.659 nan 8.190 nan 0.000 0.440 376 V N 3.378 123.137 119.914 -0.259 0.000 2.407 376 V HA 0.406 4.526 4.120 -0.000 0.000 0.278 376 V C 0.353 176.314 176.094 -0.222 0.000 1.037 376 V CA -0.161 61.958 62.300 -0.301 0.000 0.900 376 V CB 1.610 33.060 31.823 -0.622 0.000 0.983 376 V HN 0.958 nan 8.190 nan 0.000 0.459 377 T N 3.742 118.212 114.554 -0.139 0.000 2.770 377 T HA 0.484 4.834 4.350 -0.000 0.000 0.283 377 T C -0.047 174.564 174.700 -0.149 0.000 0.988 377 T CA -0.159 61.865 62.100 -0.125 0.000 0.957 377 T CB 1.405 70.216 68.868 -0.095 0.000 0.930 377 T HN 0.813 nan 8.240 nan 0.000 0.443 378 T N 1.046 115.518 114.554 -0.137 0.000 2.924 378 T HA 0.408 4.758 4.350 -0.000 0.000 0.291 378 T C 0.027 174.691 174.700 -0.060 0.000 1.045 378 T CA -0.836 61.199 62.100 -0.109 0.000 1.015 378 T CB 1.253 70.083 68.868 -0.064 0.000 1.103 378 T HN 0.622 nan 8.240 nan 0.000 0.496 379 D N 1.086 121.453 120.400 -0.056 0.000 2.395 379 D HA 0.135 4.775 4.640 -0.000 0.000 0.213 379 D C -0.129 176.220 176.300 0.081 0.000 1.110 379 D CA -0.196 53.807 54.000 0.005 0.000 0.835 379 D CB 0.231 41.034 40.800 0.005 0.000 0.965 379 D HN 0.362 nan 8.370 nan 0.000 0.505 380 D N 0.886 121.361 120.400 0.126 0.000 2.472 380 D HA 0.161 4.801 4.640 -0.000 0.000 0.234 380 D C 1.229 177.685 176.300 0.260 0.000 1.088 380 D CA -0.576 53.534 54.000 0.185 0.000 0.882 380 D CB 1.186 42.118 40.800 0.219 0.000 1.037 380 D HN -0.114 nan 8.370 nan 0.000 0.520 381 R N 2.848 123.457 120.500 0.182 0.000 2.127 381 R HA -0.034 4.305 4.340 -0.000 0.000 0.238 381 R C 0.332 176.707 176.300 0.125 0.000 1.134 381 R CA 1.194 57.403 56.100 0.182 0.000 0.975 381 R CB 0.094 30.456 30.300 0.103 0.000 0.865 381 R HN 0.218 nan 8.270 nan 0.000 0.447 382 N N 0.948 119.686 118.700 0.063 0.000 2.451 382 N HA -0.019 4.721 4.740 -0.000 0.000 0.264 382 N C 0.359 175.816 175.510 -0.089 0.000 1.167 382 N CA 0.097 53.100 53.050 -0.079 0.000 0.898 382 N CB 0.013 38.469 38.487 -0.051 0.000 1.176 382 N HN 0.436 nan 8.380 nan 0.000 0.507 383 W N 0.871 122.207 121.300 0.060 0.000 2.364 383 W HA -0.140 4.520 4.660 -0.000 0.000 0.281 383 W C 0.531 177.091 176.519 0.068 0.000 1.219 383 W CA 0.437 57.830 57.345 0.079 0.000 1.220 383 W CB -0.674 28.866 29.460 0.133 0.000 1.127 383 W HN 0.068 nan 8.180 nan 0.000 0.556 384 E N 1.417 121.026 120.200 -0.985 0.000 2.171 384 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 384 E C 2.236 178.671 176.600 -0.275 0.000 0.997 384 E CA 1.896 57.784 56.400 -0.854 0.000 0.810 384 E CB -0.741 28.394 29.700 -0.942 0.000 0.738 384 E HN 0.302 nan 8.360 nan 0.000 0.467 385 L N 0.039 121.150 121.223 -0.186 0.000 2.549 385 L HA -0.043 4.297 4.340 -0.000 0.000 0.229 385 L C 1.144 178.008 176.870 -0.010 0.000 1.158 385 L CA 0.775 55.567 54.840 -0.080 0.000 0.842 385 L CB -0.045 41.978 42.059 -0.061 0.000 0.952 385 L HN 0.010 nan 8.230 nan 0.000 0.452 386 R N -2.080 118.444 120.500 0.039 0.000 2.698 386 R HA 0.046 4.386 4.340 -0.000 0.000 0.422 386 R C 0.786 177.143 176.300 0.096 0.000 1.073 386 R CA -0.251 55.887 56.100 0.064 0.000 1.054 386 R CB 0.298 30.645 30.300 0.077 0.000 1.373 386 R HN 0.020 nan 8.270 nan 0.000 0.593 387 Y N 2.153 122.437 120.300 -0.026 0.000 2.053 387 Y HA -0.340 4.209 4.550 -0.000 0.000 0.277 387 Y C 2.348 178.183 175.900 -0.108 0.000 1.159 387 Y CA 2.275 60.347 58.100 -0.045 0.000 1.125 387 Y CB -0.367 38.068 38.460 -0.042 0.000 0.969 387 Y HN 0.164 nan 8.280 nan 0.000 0.492 388 S N 0.493 116.010 115.700 -0.305 0.000 2.372 388 S HA -0.330 4.140 4.470 -0.000 0.000 0.227 388 S C 2.261 176.671 174.600 -0.317 0.000 1.044 388 S CA 1.695 59.668 58.200 -0.379 0.000 1.050 388 S CB -1.488 61.614 63.200 -0.165 0.000 0.901 388 S HN 0.577 nan 8.310 nan 0.000 0.447 389 A N 1.048 123.757 122.820 -0.185 0.000 2.015 389 A HA 0.075 4.395 4.320 -0.000 0.000 0.219 389 A C 2.356 179.852 177.584 -0.147 0.000 1.163 389 A CA 1.648 53.612 52.037 -0.122 0.000 0.646 389 A CB -0.717 18.255 19.000 -0.047 0.000 0.806 389 A HN 0.551 nan 8.150 nan 0.000 0.448 390 S N -0.925 114.628 115.700 -0.246 0.000 2.456 390 S HA 0.252 4.722 4.470 -0.000 0.000 0.224 390 S C 2.281 176.581 174.600 -0.500 0.000 1.035 390 S CA 0.553 58.568 58.200 -0.309 0.000 0.940 390 S CB -0.225 62.736 63.200 -0.398 0.000 0.799 390 S HN 0.773 nan 8.310 nan 0.000 0.508 391 A N 2.126 124.503 122.820 -0.738 0.000 1.929 391 A HA -0.229 4.090 4.320 -0.000 0.000 0.221 391 A C 2.074 179.542 177.584 -0.195 0.000 1.211 391 A CA 1.969 53.621 52.037 -0.641 0.000 0.657 391 A CB -1.019 17.430 19.000 -0.918 0.000 0.827 391 A HN 0.440 nan 8.150 nan 0.000 0.462 392 L N -0.441 120.691 121.223 -0.152 0.000 1.989 392 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 392 L C 2.552 179.450 176.870 0.046 0.000 1.071 392 L CA 2.492 57.308 54.840 -0.040 0.000 0.749 392 L CB -0.552 41.482 42.059 -0.042 0.000 0.890 392 L HN 0.410 nan 8.230 nan 0.000 0.431 393 R N -1.776 118.775 120.500 0.085 0.000 2.096 393 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 393 R C 2.185 178.636 176.300 0.251 0.000 1.127 393 R CA 1.419 57.609 56.100 0.150 0.000 0.968 393 R CB -0.484 29.913 30.300 0.162 0.000 0.861 393 R HN 0.266 nan 8.270 nan 0.000 0.440 394 F N 1.267 121.213 119.950 -0.007 0.000 2.095 394 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 394 F C 2.251 178.061 175.800 0.017 0.000 1.104 394 F CA 1.079 59.083 58.000 0.008 0.000 1.232 394 F CB -0.917 38.120 39.000 0.062 0.000 0.987 394 F HN 0.146 nan 8.300 nan 0.000 0.475 395 N N 0.166 119.009 118.700 0.237 0.000 2.106 395 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 395 N C 1.994 177.555 175.510 0.084 0.000 1.029 395 N CA 0.727 53.858 53.050 0.134 0.000 0.848 395 N CB -0.211 38.333 38.487 0.096 0.000 1.007 395 N HN 0.106 nan 8.380 nan 0.000 0.423 396 L N 1.425 122.693 121.223 0.075 0.000 2.081 396 L HA -0.140 4.199 4.340 -0.000 0.000 0.212 396 L C 2.296 179.189 176.870 0.037 0.000 1.080 396 L CA 1.716 56.584 54.840 0.048 0.000 0.754 396 L CB -0.742 41.343 42.059 0.043 0.000 0.893 396 L HN 0.293 nan 8.230 nan 0.000 0.433 397 S N -1.711 114.012 115.700 0.039 0.000 2.575 397 S HA 0.063 4.533 4.470 -0.000 0.000 0.215 397 S C 0.769 175.373 174.600 0.007 0.000 0.966 397 S CA -0.442 57.764 58.200 0.010 0.000 0.911 397 S CB -0.080 63.111 63.200 -0.016 0.000 0.780 397 S HN 0.427 nan 8.310 nan 0.000 0.514 398 R N 0.490 121.004 120.500 0.024 0.000 3.525 398 R HA -0.137 4.203 4.340 -0.000 0.000 0.276 398 R C 0.405 176.697 176.300 -0.012 0.000 1.116 398 R CA 0.759 56.872 56.100 0.022 0.000 0.745 398 R CB -3.069 27.249 30.300 0.030 0.000 1.185 398 R HN 0.750 nan 8.270 nan 0.000 0.454 399 A N 0.048 122.838 122.820 -0.050 0.000 2.561 399 A HA 0.198 4.518 4.320 -0.000 0.000 0.234 399 A C 1.420 178.939 177.584 -0.108 0.000 1.055 399 A CA 0.722 52.671 52.037 -0.147 0.000 0.756 399 A CB 0.662 19.460 19.000 -0.338 0.000 0.986 399 A HN 0.191 nan 8.150 nan 0.000 0.505 400 V N 1.013 120.844 119.914 -0.137 0.000 3.539 400 V HA 0.546 4.666 4.120 -0.000 0.000 0.262 400 V C 0.751 176.781 176.094 -0.106 0.000 1.381 400 V CA 1.476 63.714 62.300 -0.103 0.000 1.060 400 V CB 0.028 31.779 31.823 -0.119 0.000 0.842 400 V HN 1.505 nan 8.190 nan 0.000 0.445 401 A N -0.158 122.570 122.820 -0.154 0.000 2.610 401 A HA 0.764 5.084 4.320 -0.000 0.000 0.291 401 A C -1.741 175.707 177.584 -0.227 0.000 1.086 401 A CA -0.352 51.601 52.037 -0.140 0.000 0.677 401 A CB 1.706 20.652 19.000 -0.091 0.000 1.278 401 A HN 0.200 nan 8.150 nan 0.000 0.414 402 I N 1.324 121.768 120.570 -0.211 0.000 2.533 402 I HA 0.594 4.763 4.170 -0.000 0.000 0.290 402 I C -1.606 174.417 176.117 -0.157 0.000 1.056 402 I CA -0.345 60.773 61.300 -0.303 0.000 1.057 402 I CB 1.695 39.362 38.000 -0.555 0.000 1.240 402 I HN 0.949 nan 8.210 nan 0.000 0.423 406 S N 1.351 116.992 115.700 -0.099 0.000 2.435 406 S HA -0.375 4.095 4.470 -0.000 0.000 0.250 406 S C 2.097 176.504 174.600 -0.323 0.000 1.065 406 S CA 2.389 60.554 58.200 -0.058 0.000 1.243 406 S CB -0.765 62.532 63.200 0.161 0.000 1.158 406 S HN 0.483 nan 8.310 nan 0.000 0.430 407 A N 0.657 123.261 122.820 -0.360 0.000 1.917 407 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 407 A C 2.344 179.647 177.584 -0.468 0.000 1.182 407 A CA 2.461 54.132 52.037 -0.610 0.000 0.633 407 A CB -1.480 17.362 19.000 -0.263 0.000 0.819 407 A HN 0.603 nan 8.150 nan 0.000 0.448 408 T N 0.402 114.768 114.554 -0.313 0.000 2.674 408 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 408 T C 1.810 176.343 174.700 -0.278 0.000 1.039 408 T CA 1.388 63.331 62.100 -0.262 0.000 1.150 408 T CB -0.309 68.425 68.868 -0.223 0.000 0.864 408 T HN 0.294 nan 8.240 nan 0.000 0.427 409 I N 1.998 122.384 120.570 -0.306 0.000 2.163 409 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 409 I C 2.927 178.983 176.117 -0.103 0.000 1.085 409 I CA 1.346 62.485 61.300 -0.268 0.000 1.347 409 I CB -1.693 36.169 38.000 -0.230 0.000 1.044 409 I HN 0.211 nan 8.210 nan 0.000 0.408 410 A N 0.741 123.354 122.820 -0.345 0.000 1.858 410 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 410 A C 2.582 179.718 177.584 -0.747 0.000 1.190 410 A CA 2.223 53.824 52.037 -0.727 0.000 0.617 410 A CB -0.959 17.459 19.000 -0.971 0.000 0.827 410 A HN 0.422 nan 8.150 nan 0.000 0.443 411 A N -1.185 121.340 122.820 -0.492 0.000 1.908 411 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 411 A C 2.137 179.635 177.584 -0.144 0.000 1.181 411 A CA 1.758 53.611 52.037 -0.307 0.000 0.627 411 A CB -0.519 18.328 19.000 -0.255 0.000 0.818 411 A HN 0.527 nan 8.150 nan 0.000 0.445 412 Q N -0.655 119.098 119.800 -0.078 0.000 2.084 412 Q HA -0.128 4.211 4.340 -0.000 0.000 0.202 412 Q C 2.261 178.447 176.000 0.309 0.000 0.978 412 Q CA 1.550 57.403 55.803 0.084 0.000 0.844 412 Q CB -0.893 27.985 28.738 0.233 0.000 0.898 412 Q HN 0.669 nan 8.270 nan 0.000 0.426 413 G N -0.059 108.991 108.800 0.417 0.000 2.446 413 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 413 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 413 G C 1.386 176.417 174.900 0.219 0.000 1.168 413 G CA 0.904 46.222 45.100 0.363 0.000 0.771 413 G HN 0.411 nan 8.290 nan 0.000 0.551 414 Y N 1.609 121.861 120.300 -0.080 0.000 2.128 414 Y HA -0.133 4.417 4.550 -0.000 0.000 0.284 414 Y C 3.040 178.907 175.900 -0.054 0.000 1.154 414 Y CA 2.077 60.197 58.100 0.033 0.000 1.149 414 Y CB -0.146 38.257 38.460 -0.095 0.000 0.976 414 Y HN 0.038 nan 8.280 nan 0.000 0.505 415 R N -0.990 119.451 120.500 -0.098 0.000 2.096 415 R HA -0.156 4.183 4.340 -0.000 0.000 0.235 415 R C 1.276 177.333 176.300 -0.406 0.000 1.127 415 R CA 1.573 57.451 56.100 -0.370 0.000 0.968 415 R CB -0.531 29.393 30.300 -0.627 0.000 0.861 415 R HN 0.357 nan 8.270 nan 0.000 0.440 416 F N 0.162 120.106 119.950 -0.009 0.000 2.641 416 F HA 0.249 4.776 4.527 -0.001 0.000 0.302 416 F C 0.137 175.789 175.800 -0.246 0.000 1.098 416 F CA -0.656 57.290 58.000 -0.090 0.000 1.318 416 F CB 0.070 39.124 39.000 0.091 0.000 1.035 416 F HN -0.213 nan 8.300 nan 0.000 0.551 417 R N -0.206 120.251 120.500 -0.072 0.000 3.267 417 R HA -0.122 4.218 4.340 -0.000 0.000 0.254 417 R C -1.477 174.748 176.300 -0.126 0.000 0.993 417 R CA 0.091 56.132 56.100 -0.098 0.000 0.670 417 R CB -2.478 27.750 30.300 -0.119 0.000 1.125 417 R HN 0.047 nan 8.270 nan 0.000 0.434 418 V N 0.695 120.498 119.914 -0.184 0.000 2.407 418 V HA 0.380 4.500 4.120 -0.000 0.000 0.291 418 V C -1.962 173.919 176.094 -0.355 0.000 1.018 418 V CA -2.208 59.833 62.300 -0.432 0.000 0.842 418 V CB 2.316 33.534 31.823 -1.009 0.000 0.996 418 V HN 0.022 nan 8.190 nan 0.000 0.426 419 P HA 0.104 nan 4.420 nan 0.000 0.264 419 P C -1.325 175.836 177.300 -0.232 0.000 1.183 419 P CA 0.519 63.404 63.100 -0.358 0.000 0.763 419 P CB 0.073 31.535 31.700 -0.397 0.000 0.807 420 Y N 0.569 120.855 120.300 -0.023 0.000 2.609 420 Y HA 0.907 5.457 4.550 -0.001 0.000 0.342 420 Y C -0.173 175.841 175.900 0.190 0.000 1.058 420 Y CA -1.478 56.714 58.100 0.154 0.000 1.055 420 Y CB 1.115 39.747 38.460 0.287 0.000 1.292 420 Y HN 0.567 nan 8.280 nan 0.000 0.476 421 G N -0.138 108.922 108.800 0.434 0.000 2.673 421 G HA2 0.533 4.493 3.960 -0.000 0.000 0.292 421 G HA3 0.533 4.493 3.960 -0.000 0.000 0.292 421 G C -1.962 173.138 174.900 0.334 0.000 1.450 421 G CA -1.034 44.262 45.100 0.327 0.000 0.837 421 G HN 0.685 nan 8.290 nan 0.000 0.505 422 T N 0.612 115.346 114.554 0.300 0.000 2.879 422 T HA 0.547 4.896 4.350 -0.000 0.000 0.290 422 T C -1.186 173.624 174.700 0.183 0.000 0.993 422 T CA -0.299 61.954 62.100 0.255 0.000 0.975 422 T CB 1.489 70.558 68.868 0.335 0.000 0.981 422 T HN 0.581 nan 8.240 nan 0.000 0.439 423 L N 5.161 126.489 121.223 0.176 0.000 2.442 423 L HA 0.565 4.905 4.340 -0.000 0.000 0.261 423 L C -1.186 175.869 176.870 0.308 0.000 1.000 423 L CA -0.412 54.542 54.840 0.190 0.000 0.882 423 L CB 0.423 42.572 42.059 0.150 0.000 1.207 423 L HN 0.578 nan 8.230 nan 0.000 0.443 424 L N 2.716 124.080 121.223 0.234 0.000 2.416 424 L HA 0.561 4.901 4.340 -0.000 0.000 0.262 424 L C -0.310 176.657 176.870 0.163 0.000 1.093 424 L CA -0.747 54.236 54.840 0.238 0.000 0.801 424 L CB 1.685 43.816 42.059 0.121 0.000 1.191 424 L HN 0.577 nan 8.230 nan 0.000 0.459 425 C N 1.436 120.804 119.300 0.114 0.000 2.369 425 C HA 0.495 4.955 4.460 -0.000 0.000 0.322 425 C C 0.160 175.170 174.990 0.034 0.000 1.258 425 C CA -0.599 58.422 59.018 0.006 0.000 1.487 425 C CB 0.878 28.619 27.740 0.003 0.000 2.165 425 C HN 0.499 nan 8.230 nan 0.000 0.483 426 V N 7.104 126.989 119.914 -0.049 0.000 2.434 426 V HA 0.095 4.215 4.120 -0.000 0.000 0.281 426 V C 1.406 177.431 176.094 -0.115 0.000 1.005 426 V CA 1.154 63.413 62.300 -0.069 0.000 1.089 426 V CB 0.644 32.418 31.823 -0.081 0.000 0.978 426 V HN 1.061 nan 8.190 nan 0.000 0.474 427 S N 2.154 117.699 115.700 -0.259 0.000 2.535 427 S HA 0.139 4.609 4.470 -0.000 0.000 0.214 427 S C 0.334 174.798 174.600 -0.225 0.000 0.980 427 S CA 0.205 58.096 58.200 -0.515 0.000 0.907 427 S CB -0.013 62.541 63.200 -1.078 0.000 0.790 427 S HN 0.942 nan 8.310 nan 0.000 0.510 428 D N -0.279 120.052 120.400 -0.115 0.000 2.808 428 D HA 0.168 4.808 4.640 -0.000 0.000 0.294 428 D C -1.900 174.399 176.300 -0.002 0.000 1.278 428 D CA -0.643 53.328 54.000 -0.048 0.000 0.756 428 D CB 0.514 41.281 40.800 -0.056 0.000 1.271 428 D HN 0.103 nan 8.370 nan 0.000 0.425 429 K N 0.683 121.099 120.400 0.027 0.000 2.592 429 K HA 0.357 4.677 4.320 -0.000 0.000 0.212 429 K C -2.162 174.514 176.600 0.127 0.000 1.013 429 K CA -1.607 54.728 56.287 0.080 0.000 1.034 429 K CB 2.328 34.847 32.500 0.031 0.000 1.292 429 K HN 0.047 nan 8.250 nan 0.000 0.521 430 P HA -0.183 nan 4.420 nan 0.000 0.216 430 P C 0.718 178.021 177.300 0.004 0.000 1.150 430 P CA 0.890 64.043 63.100 0.087 0.000 0.843 430 P CB 0.282 32.150 31.700 0.280 0.000 0.787 431 L N -2.678 118.586 121.223 0.068 0.000 2.591 431 L HA 0.039 4.379 4.340 -0.000 0.000 0.228 431 L C 0.374 177.001 176.870 -0.405 0.000 1.133 431 L CA 1.190 55.916 54.840 -0.190 0.000 0.880 431 L CB -1.415 40.529 42.059 -0.191 0.000 1.033 431 L HN 0.086 nan 8.230 nan 0.000 0.450 432 H N -1.671 117.375 119.070 -0.039 0.000 2.674 432 H HA 0.527 5.083 4.556 -0.000 0.000 0.235 432 H C 1.366 176.676 175.328 -0.030 0.000 1.330 432 H CA -0.164 55.866 56.048 -0.030 0.000 1.052 432 H CB 0.194 29.946 29.762 -0.018 0.000 1.954 432 H HN 0.072 nan 8.280 nan 0.000 0.566 433 G N 0.616 109.427 108.800 0.019 0.000 2.189 433 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.267 433 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.267 433 G C 0.427 175.331 174.900 0.007 0.000 0.975 433 G CA 0.313 45.415 45.100 0.004 0.000 0.644 433 G HN 0.523 nan 8.290 nan 0.000 0.537 434 E N 0.341 120.554 120.200 0.022 0.000 2.969 434 E HA 0.358 4.707 4.350 -0.000 0.000 0.213 434 E C 0.497 177.093 176.600 -0.006 0.000 1.107 434 E CA -0.501 55.905 56.400 0.010 0.000 1.007 434 E CB 0.132 29.844 29.700 0.020 0.000 1.326 434 E HN 0.504 nan 8.360 nan 0.000 0.432 435 I N 2.344 122.897 120.570 -0.029 0.000 2.204 435 I HA 0.087 4.257 4.170 -0.000 0.000 0.291 435 I C 0.305 176.389 176.117 -0.056 0.000 1.153 435 I CA 0.011 61.282 61.300 -0.049 0.000 1.546 435 I CB -0.576 37.372 38.000 -0.086 0.000 1.490 435 I HN -0.046 nan 8.210 nan 0.000 0.697 436 K N 3.428 123.796 120.400 -0.054 0.000 2.185 436 K HA 0.506 4.826 4.320 -0.000 0.000 0.271 436 K C -0.663 175.869 176.600 -0.113 0.000 1.013 436 K CA -0.714 55.531 56.287 -0.070 0.000 0.943 436 K CB 1.324 33.790 32.500 -0.057 0.000 0.998 436 K HN 0.177 nan 8.250 nan 0.000 0.468 437 L N 3.228 124.381 121.223 -0.116 0.000 2.331 437 L HA 0.367 4.707 4.340 -0.000 0.000 0.275 437 L C -2.341 174.397 176.870 -0.220 0.000 1.022 437 L CA -2.340 52.407 54.840 -0.155 0.000 0.812 437 L CB 1.003 43.002 42.059 -0.101 0.000 1.257 437 L HN 0.407 nan 8.230 nan 0.000 0.435 438 P HA 0.301 nan 4.420 nan 0.000 0.264 438 P C 0.545 177.718 177.300 -0.211 0.000 1.229 438 P CA 0.641 63.427 63.100 -0.523 0.000 0.780 438 P CB 0.621 31.844 31.700 -0.795 0.000 0.808 439 G N 2.445 111.206 108.800 -0.066 0.000 2.796 439 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.198 439 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.198 439 G C 0.222 175.135 174.900 0.022 0.000 1.062 439 G CA -0.509 44.629 45.100 0.063 0.000 0.752 439 G HN 0.485 nan 8.290 nan 0.000 0.487 440 Q N 0.970 120.757 119.800 -0.021 0.000 2.614 440 Q HA 0.493 4.833 4.340 -0.000 0.000 0.244 440 Q C 0.824 176.820 176.000 -0.007 0.000 1.097 440 Q CA 0.228 56.018 55.803 -0.021 0.000 0.986 440 Q CB 0.512 29.227 28.738 -0.038 0.000 1.308 440 Q HN 0.864 nan 8.270 nan 0.000 0.546 441 A N 2.101 124.913 122.820 -0.013 0.000 2.477 441 A HA 0.138 4.458 4.320 -0.000 0.000 0.246 441 A C 0.094 177.672 177.584 -0.010 0.000 1.078 441 A CA -0.041 51.986 52.037 -0.017 0.000 0.770 441 A CB 0.147 19.129 19.000 -0.030 0.000 1.011 441 A HN 0.674 nan 8.150 nan 0.000 0.494 442 N N 1.060 119.757 118.700 -0.006 0.000 2.732 442 N HA 0.068 4.807 4.740 -0.000 0.000 0.235 442 N C 0.739 176.226 175.510 -0.039 0.000 1.466 442 N CA -0.317 52.748 53.050 0.024 0.000 0.751 442 N CB 0.613 39.167 38.487 0.112 0.000 1.317 442 N HN 0.770 nan 8.380 nan 0.000 0.525 443 R N 0.928 121.329 120.500 -0.165 0.000 2.189 443 R HA -0.166 4.174 4.340 -0.000 0.000 0.252 443 R C 0.815 176.818 176.300 -0.495 0.000 1.134 443 R CA 2.298 58.148 56.100 -0.417 0.000 0.954 443 R CB -0.415 29.474 30.300 -0.686 0.000 0.890 443 R HN 0.392 nan 8.270 nan 0.000 0.443 444 F N -1.658 118.301 119.950 0.014 0.000 2.615 444 F HA 0.040 4.566 4.527 -0.000 0.000 0.297 444 F C 1.840 177.666 175.800 0.044 0.000 1.124 444 F CA 0.438 58.445 58.000 0.011 0.000 1.451 444 F CB -0.183 38.816 39.000 -0.002 0.000 1.103 444 F HN 0.114 nan 8.300 nan 0.000 0.569 445 Y N 1.357 121.701 120.300 0.075 0.000 2.163 445 Y HA -0.044 4.506 4.550 -0.000 0.000 0.288 445 Y C 2.279 178.201 175.900 0.037 0.000 1.112 445 Y CA 1.146 59.274 58.100 0.047 0.000 1.104 445 Y CB -0.678 37.794 38.460 0.020 0.000 1.016 445 Y HN -0.145 nan 8.280 nan 0.000 0.497 446 E N 0.121 120.195 120.200 -0.210 0.000 2.208 446 E HA -0.215 4.135 4.350 -0.000 0.000 0.202 446 E C 2.165 178.622 176.600 -0.239 0.000 1.014 446 E CA 1.377 57.614 56.400 -0.273 0.000 0.819 446 E CB -0.789 28.842 29.700 -0.115 0.000 0.735 446 E HN 0.638 nan 8.360 nan 0.000 0.469 447 G N -0.029 108.676 108.800 -0.158 0.000 2.813 447 G HA2 0.088 4.048 3.960 -0.000 0.000 0.209 447 G HA3 0.088 4.048 3.960 -0.000 0.000 0.209 447 G C 1.427 176.289 174.900 -0.065 0.000 1.150 447 G CA 0.578 45.615 45.100 -0.106 0.000 0.785 447 G HN 0.332 nan 8.290 nan 0.000 0.535 448 A N 0.243 123.009 122.820 -0.089 0.000 2.197 448 A HA 0.382 4.702 4.320 -0.000 0.000 0.210 448 A C 2.121 179.705 177.584 0.001 0.000 1.180 448 A CA -0.088 51.944 52.037 -0.008 0.000 0.846 448 A CB -0.003 19.007 19.000 0.017 0.000 0.884 448 A HN 0.273 nan 8.150 nan 0.000 0.487 449 I N -0.218 120.224 120.570 -0.213 0.000 2.145 449 I HA -0.290 3.879 4.170 -0.000 0.000 0.244 449 I C 2.779 178.822 176.117 -0.124 0.000 1.075 449 I CA 1.800 62.928 61.300 -0.286 0.000 1.332 449 I CB -0.337 37.288 38.000 -0.625 0.000 1.033 449 I HN 0.415 nan 8.210 nan 0.000 0.410 450 S N 0.117 115.751 115.700 -0.109 0.000 2.368 450 S HA -0.258 4.212 4.470 -0.000 0.000 0.225 450 S C 2.043 176.643 174.600 0.001 0.000 1.030 450 S CA 1.805 59.968 58.200 -0.062 0.000 0.999 450 S CB -0.255 62.908 63.200 -0.060 0.000 0.844 450 S HN 0.479 nan 8.310 nan 0.000 0.459 451 E N -0.332 119.903 120.200 0.057 0.000 2.106 451 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 451 E C 1.976 178.660 176.600 0.140 0.000 0.984 451 E CA 1.145 57.599 56.400 0.090 0.000 0.806 451 E CB -0.415 29.373 29.700 0.147 0.000 0.750 451 E HN 0.816 nan 8.360 nan 0.000 0.458 452 H N -0.127 119.022 119.070 0.131 0.000 2.290 452 H HA -0.168 4.388 4.556 -0.000 0.000 0.298 452 H C 2.393 177.771 175.328 0.084 0.000 1.087 452 H CA 1.308 57.453 56.048 0.161 0.000 1.291 452 H CB 0.085 30.107 29.762 0.432 0.000 1.369 452 H HN 0.225 nan 8.280 nan 0.000 0.492 453 L N 1.162 122.451 121.223 0.110 0.000 2.083 453 L HA -0.188 4.151 4.340 -0.000 0.000 0.209 453 L C 2.228 179.003 176.870 -0.159 0.000 1.083 453 L CA 1.442 56.260 54.840 -0.036 0.000 0.752 453 L CB -0.579 41.499 42.059 0.032 0.000 0.899 453 L HN 0.318 nan 8.230 nan 0.000 0.433 454 Q N -0.349 119.358 119.800 -0.154 0.000 2.167 454 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 454 Q C 2.345 178.248 176.000 -0.161 0.000 0.970 454 Q CA 1.776 57.445 55.803 -0.223 0.000 0.855 454 Q CB -0.245 28.397 28.738 -0.160 0.000 0.911 454 Q HN 0.621 nan 8.270 nan 0.000 0.438 455 I N -0.159 120.341 120.570 -0.117 0.000 2.226 455 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 455 I C 2.245 178.298 176.117 -0.107 0.000 1.100 455 I CA 1.214 62.440 61.300 -0.123 0.000 1.374 455 I CB -0.630 37.258 38.000 -0.186 0.000 1.057 455 I HN 0.199 nan 8.210 nan 0.000 0.413 456 G N 1.326 110.055 108.800 -0.119 0.000 2.421 456 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 456 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 456 G C 1.702 176.540 174.900 -0.104 0.000 1.171 456 G CA 0.557 45.592 45.100 -0.108 0.000 0.775 456 G HN 0.297 nan 8.290 nan 0.000 0.543 457 I N 0.313 120.782 120.570 -0.168 0.000 2.226 457 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 457 I C 2.824 178.881 176.117 -0.101 0.000 1.100 457 I CA 1.276 62.466 61.300 -0.184 0.000 1.374 457 I CB -0.165 37.568 38.000 -0.445 0.000 1.057 457 I HN 0.099 nan 8.210 nan 0.000 0.413 458 R N 1.806 122.247 120.500 -0.098 0.000 2.081 458 R HA -0.096 4.243 4.340 -0.000 0.000 0.235 458 R C 2.191 178.472 176.300 -0.032 0.000 1.131 458 R CA 1.861 57.931 56.100 -0.049 0.000 0.960 458 R CB -0.797 29.472 30.300 -0.051 0.000 0.856 458 R HN 0.324 nan 8.270 nan 0.000 0.436 459 A N 0.583 123.384 122.820 -0.032 0.000 1.940 459 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 459 A C 2.345 179.932 177.584 0.006 0.000 1.176 459 A CA 1.670 53.705 52.037 -0.003 0.000 0.631 459 A CB -0.618 18.386 19.000 0.007 0.000 0.814 459 A HN 0.392 nan 8.150 nan 0.000 0.446 460 I N -0.278 120.290 120.570 -0.004 0.000 2.179 460 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 460 I C 1.934 177.974 176.117 -0.129 0.000 1.088 460 I CA 1.539 62.827 61.300 -0.019 0.000 1.357 460 I CB -0.508 37.490 38.000 -0.003 0.000 1.051 460 I HN 0.268 nan 8.210 nan 0.000 0.409 461 D N 0.939 121.289 120.400 -0.084 0.000 2.104 461 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 461 D C 2.335 178.597 176.300 -0.065 0.000 0.994 461 D CA 1.292 55.244 54.000 -0.081 0.000 0.830 461 D CB -0.365 40.430 40.800 -0.008 0.000 0.959 461 D HN 0.279 nan 8.370 nan 0.000 0.452 462 L N 0.118 121.326 121.223 -0.026 0.000 2.012 462 L HA -0.165 4.174 4.340 -0.000 0.000 0.210 462 L C 2.609 179.486 176.870 0.011 0.000 1.073 462 L CA 0.792 55.631 54.840 -0.001 0.000 0.748 462 L CB -0.443 41.624 42.059 0.014 0.000 0.891 462 L HN 0.066 nan 8.230 nan 0.000 0.431 463 L N -0.756 120.480 121.223 0.022 0.000 2.093 463 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 463 L C 2.855 179.783 176.870 0.098 0.000 1.085 463 L CA 1.015 55.904 54.840 0.082 0.000 0.755 463 L CB -0.495 41.650 42.059 0.143 0.000 0.904 463 L HN 0.238 nan 8.230 nan 0.000 0.435 464 R N 0.274 120.735 120.500 -0.065 0.000 2.081 464 R HA -0.176 4.163 4.340 -0.000 0.000 0.235 464 R C 2.308 178.610 176.300 0.003 0.000 1.131 464 R CA 1.444 57.461 56.100 -0.138 0.000 0.960 464 R CB -0.194 29.785 30.300 -0.536 0.000 0.856 464 R HN 0.356 nan 8.270 nan 0.000 0.436 465 A N 1.019 123.831 122.820 -0.014 0.000 1.898 465 A HA -0.115 4.204 4.320 -0.000 0.000 0.216 465 A C 1.674 179.283 177.584 0.043 0.000 1.181 465 A CA 1.117 53.161 52.037 0.012 0.000 0.620 465 A CB -0.316 18.685 19.000 0.003 0.000 0.819 465 A HN 0.286 nan 8.150 nan 0.000 0.442 466 E N 0.069 120.303 120.200 0.057 0.000 2.526 466 E HA 0.029 4.379 4.350 -0.000 0.000 0.205 466 E C 1.548 178.205 176.600 0.095 0.000 1.104 466 E CA 0.571 57.013 56.400 0.071 0.000 0.899 466 E CB -0.954 28.792 29.700 0.076 0.000 0.838 466 E HN 0.637 nan 8.360 nan 0.000 0.564 467 G N 1.968 110.832 108.800 0.106 0.000 2.672 467 G HA2 -0.456 3.503 3.960 -0.000 0.000 0.324 467 G HA3 -0.456 3.503 3.960 -0.000 0.000 0.324 467 G C 0.827 175.825 174.900 0.163 0.000 1.286 467 G CA 0.830 46.005 45.100 0.125 0.000 1.004 467 G HN 0.414 nan 8.290 nan 0.000 0.548 468 D N -0.528 119.958 120.400 0.143 0.000 2.317 468 D HA 0.080 4.720 4.640 -0.000 0.000 0.211 468 D C 2.372 178.775 176.300 0.172 0.000 0.966 468 D CA 0.855 54.962 54.000 0.178 0.000 0.876 468 D CB -0.016 40.871 40.800 0.145 0.000 0.927 468 D HN 0.317 nan 8.370 nan 0.000 0.519 469 R N 0.046 120.617 120.500 0.118 0.000 2.200 469 R HA -0.093 4.246 4.340 -0.000 0.000 0.234 469 R C 1.943 178.314 176.300 0.119 0.000 1.127 469 R CA 0.490 56.644 56.100 0.090 0.000 0.989 469 R CB -0.743 29.594 30.300 0.062 0.000 0.869 469 R HN 0.272 nan 8.270 nan 0.000 0.459 470 L N -0.096 121.231 121.223 0.173 0.000 1.990 470 L HA -0.162 4.177 4.340 -0.000 0.000 0.213 470 L C 0.012 176.958 176.870 0.127 0.000 1.072 470 L CA 1.818 56.755 54.840 0.161 0.000 0.755 470 L CB -0.751 41.443 42.059 0.225 0.000 0.889 470 L HN 0.220 nan 8.230 nan 0.000 0.432 471 H N -0.308 118.821 119.070 0.098 0.000 2.722 471 H HA 0.430 4.986 4.556 -0.000 0.000 0.328 471 H C 0.703 176.060 175.328 0.049 0.000 1.067 471 H CA 0.223 56.329 56.048 0.097 0.000 1.447 471 H CB 0.578 30.484 29.762 0.241 0.000 1.469 471 H HN 0.473 nan 8.280 nan 0.000 0.544 472 S N 2.292 118.049 115.700 0.094 0.000 2.786 472 S HA 0.492 4.961 4.470 -0.000 0.000 0.302 472 S C 0.711 175.333 174.600 0.037 0.000 1.080 472 S CA -1.031 57.193 58.200 0.041 0.000 0.925 472 S CB 1.577 64.779 63.200 0.002 0.000 1.325 472 S HN 0.647 nan 8.310 nan 0.000 0.576 473 R N 0.131 120.635 120.500 0.007 0.000 2.472 473 R HA 0.300 4.640 4.340 -0.000 0.000 0.279 473 R C 1.036 177.333 176.300 -0.005 0.000 0.953 473 R CA -0.163 55.935 56.100 -0.004 0.000 1.088 473 R CB 0.084 30.368 30.300 -0.027 0.000 1.197 473 R HN 0.554 nan 8.270 nan 0.000 0.536 474 K N 0.555 120.959 120.400 0.007 0.000 2.439 474 K HA -0.005 4.315 4.320 -0.000 0.000 0.197 474 K C 1.157 177.783 176.600 0.044 0.000 1.041 474 K CA 0.852 57.158 56.287 0.033 0.000 0.970 474 K CB 0.245 32.769 32.500 0.040 0.000 0.773 474 K HN 0.200 nan 8.250 nan 0.000 0.479 475 L N 0.071 121.293 121.223 -0.002 0.000 2.731 475 L HA 0.163 4.502 4.340 -0.000 0.000 0.240 475 L C 0.532 177.346 176.870 -0.094 0.000 1.120 475 L CA -0.318 54.476 54.840 -0.076 0.000 0.913 475 L CB 0.214 42.244 42.059 -0.049 0.000 1.213 475 L HN -0.013 nan 8.230 nan 0.000 0.515 476 R N 1.086 121.565 120.500 -0.035 0.000 2.543 476 R HA 0.196 4.535 4.340 -0.000 0.000 0.277 476 R C 0.381 176.667 176.300 -0.024 0.000 1.074 476 R CA 0.198 56.287 56.100 -0.019 0.000 1.076 476 R CB 0.836 31.120 30.300 -0.026 0.000 0.993 476 R HN 0.103 nan 8.270 nan 0.000 0.459 477 T N -1.398 113.170 114.554 0.024 0.000 2.910 477 T HA 0.281 4.631 4.350 -0.000 0.000 0.279 477 T C 0.954 175.738 174.700 0.140 0.000 0.989 477 T CA -0.741 61.434 62.100 0.125 0.000 0.968 477 T CB 0.417 69.368 68.868 0.139 0.000 1.135 477 T HN 0.316 nan 8.240 nan 0.000 0.562 478 F N 1.656 121.621 119.950 0.025 0.000 2.186 478 F HA 0.080 4.607 4.527 -0.000 0.000 0.299 478 F C 1.872 177.706 175.800 0.056 0.000 1.090 478 F CA 0.859 58.885 58.000 0.043 0.000 1.307 478 F CB -0.814 38.215 39.000 0.048 0.000 1.019 478 F HN 0.611 nan 8.300 nan 0.000 0.489 479 N N -0.000 118.851 118.700 0.252 0.000 2.378 479 N HA 0.051 4.791 4.740 -0.000 0.000 0.243 479 N C -0.344 175.221 175.510 0.091 0.000 1.137 479 N CA -0.148 53.003 53.050 0.168 0.000 0.862 479 N CB -0.568 38.001 38.487 0.136 0.000 1.116 479 N HN 0.028 nan 8.380 nan 0.000 0.499 480 E N 1.727 121.965 120.200 0.064 0.000 2.480 480 E HA 0.138 4.487 4.350 -0.000 0.000 0.258 480 E C -2.200 174.351 176.600 -0.082 0.000 0.984 480 E CA -1.579 54.825 56.400 0.007 0.000 0.930 480 E CB 0.293 29.999 29.700 0.009 0.000 0.936 480 E HN 0.257 nan 8.360 nan 0.000 0.466 481 P HA 0.025 nan 4.420 nan 0.000 0.269 481 P C -2.191 174.914 177.300 -0.326 0.000 1.209 481 P CA -0.912 62.005 63.100 -0.304 0.000 0.776 481 P CB 0.471 31.833 31.700 -0.563 0.000 0.876 482 P HA -0.127 nan 4.420 nan 0.000 0.215 482 P C 0.185 177.383 177.300 -0.170 0.000 1.153 482 P CA 1.286 64.037 63.100 -0.581 0.000 0.853 482 P CB -0.089 31.031 31.700 -0.968 0.000 0.788 483 F N -0.118 119.629 119.950 -0.337 0.000 2.459 483 F HA 0.180 4.707 4.527 -0.000 0.000 0.346 483 F C 1.669 177.441 175.800 -0.047 0.000 1.128 483 F CA -1.327 56.553 58.000 -0.200 0.000 1.268 483 F CB -0.590 38.337 39.000 -0.122 0.000 1.161 483 F HN -0.194 nan 8.300 nan 0.000 0.583 484 R N 0.000 120.580 120.500 0.133 0.000 2.786 484 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 484 R CA 0.000 56.154 56.100 0.090 0.000 0.921 484 R CB 0.000 30.023 30.300 -0.462 0.000 0.687 484 R HN 0.000 nan 8.270 nan 0.000 0.535