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 3irm_1_D DATA FIRST_RESID 3 DATA SEQUENCE LFKIRMPETV AEGTRLALRA FSLVVAVDEH GGIGDGRSIP WNVPEDMKFF DATA SEQUENCE RDLTTKLRGK NVKPSPAKRN AVVMGRKTWD SIPPKFRPLP GRLNVVLSST DATA SEQUENCE LTTQHLLDGL PDEEKRNLHA DSIVAVNGGL EQALRLLASP NYTPSIETVY DATA SEQUENCE CIGGGSVYAE ALRPPCVHLL QAIYRTTIRA SESSCSVFFR VPESGTEAAA DATA SEQUENCE GIEWQRETIS EELTSANGNE TKYYFEKLIP RNREEEQYLS LVDRIIREGN DATA SEQUENCE VKHDRTGVGT LSIFGAQMRF SLRNNRLPLL TTKRVFWRGV CEELLWFLRG DATA SEQUENCE ETYAKKLSDK GVHIWDDNGS RAFLDSRGLT EYEEMDLGPV YGFQWRHFGA DATA SEQUENCE AYTHHDANYD GQGVDQIKAI VETLKTNPDD RRMLFTAWNP SALPRMALPP DATA SEQUENCE CHLLAQFYVS NGELSCMLYQ RSCDMGLGVP FNIASYALLT ILIAKATGLR DATA SEQUENCE PGELVHTLGD AHVYSNHVEP CNEQLKRVPR AFPYLVFRRE REFLEDYEEG DATA SEQUENCE DMEVIDYAPY PPI 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.564 176.870 -0.511 0.000 1.165 3 L CA 0.000 54.595 54.840 -0.409 0.000 0.813 3 L CB 0.000 41.712 42.059 -0.578 0.000 0.961 4 F N 1.155 121.057 119.950 -0.079 0.000 2.664 4 F HA 0.405 4.931 4.527 -0.003 0.000 0.303 4 F C 0.925 176.689 175.800 -0.060 0.000 1.092 4 F CA -0.268 57.707 58.000 -0.042 0.000 1.305 4 F CB 0.139 39.134 39.000 -0.008 0.000 1.054 4 F HN -0.192 nan 8.300 nan 0.000 0.565 5 K N 0.656 121.048 120.400 -0.013 0.000 2.132 5 K HA 0.583 4.901 4.320 -0.003 0.000 0.241 5 K C -0.428 176.227 176.600 0.091 0.000 1.000 5 K CA -0.787 55.482 56.287 -0.030 0.000 0.911 5 K CB 1.823 34.130 32.500 -0.322 0.000 1.093 5 K HN -0.062 nan 8.250 nan 0.000 0.460 6 I N 2.115 122.798 120.570 0.189 0.000 2.307 6 I HA 0.220 4.388 4.170 -0.003 0.000 0.289 6 I C 0.270 176.593 176.117 0.343 0.000 1.021 6 I CA -0.527 60.895 61.300 0.203 0.000 1.224 6 I CB 1.078 39.145 38.000 0.112 0.000 1.376 6 I HN 0.385 nan 8.210 nan 0.000 0.470 7 R N 6.950 127.629 120.500 0.297 0.000 2.347 7 R HA 0.300 4.639 4.340 -0.003 0.000 0.304 7 R C -0.305 175.983 176.300 -0.020 0.000 1.072 7 R CA -0.650 55.504 56.100 0.091 0.000 0.980 7 R CB 0.632 30.957 30.300 0.042 0.000 0.986 7 R HN 0.464 nan 8.270 nan 0.000 0.448 8 M N 6.159 125.701 119.600 -0.097 0.000 2.233 8 M HA 0.228 4.706 4.480 -0.003 0.000 0.350 8 M C -1.798 174.454 176.300 -0.080 0.000 1.176 8 M CA -2.417 52.853 55.300 -0.050 0.000 1.150 8 M CB 0.376 32.972 32.600 -0.007 0.000 1.530 8 M HN 0.554 nan 8.290 nan 0.000 0.459 9 P HA 0.159 nan 4.420 nan 0.000 0.277 9 P C -0.065 177.199 177.300 -0.060 0.000 1.271 9 P CA -0.213 62.851 63.100 -0.059 0.000 0.795 9 P CB 0.374 32.043 31.700 -0.051 0.000 1.101 10 E N -1.022 119.146 120.200 -0.054 0.000 2.418 10 E HA -0.092 4.256 4.350 -0.003 0.000 0.197 10 E C 0.972 177.546 176.600 -0.042 0.000 1.026 10 E CA 1.100 57.471 56.400 -0.048 0.000 0.862 10 E CB -0.944 28.731 29.700 -0.041 0.000 0.799 10 E HN 0.458 nan 8.360 nan 0.000 0.518 11 T N -1.656 112.871 114.554 -0.044 0.000 3.144 11 T HA 0.123 4.471 4.350 -0.003 0.000 0.249 11 T C 1.672 176.339 174.700 -0.054 0.000 1.089 11 T CA 0.199 62.274 62.100 -0.043 0.000 0.989 11 T CB 0.464 69.308 68.868 -0.041 0.000 0.992 11 T HN 0.092 nan 8.240 nan 0.000 0.540 12 V N 1.552 121.431 119.914 -0.058 0.000 2.363 12 V HA -0.215 3.903 4.120 -0.003 0.000 0.254 12 V C 2.632 178.666 176.094 -0.100 0.000 1.074 12 V CA 2.395 64.649 62.300 -0.076 0.000 1.069 12 V CB -1.108 30.692 31.823 -0.039 0.000 0.659 12 V HN 0.703 nan 8.190 nan 0.000 0.455 13 A N -0.033 122.750 122.820 -0.062 0.000 1.956 13 A HA -0.029 4.289 4.320 -0.003 0.000 0.212 13 A C 1.983 179.545 177.584 -0.038 0.000 1.188 13 A CA 0.882 52.888 52.037 -0.052 0.000 0.675 13 A CB -0.408 18.587 19.000 -0.009 0.000 0.845 13 A HN 0.799 nan 8.150 nan 0.000 0.455 14 E N -0.198 119.983 120.200 -0.030 0.000 2.160 14 E HA -0.087 4.261 4.350 -0.003 0.000 0.195 14 E C 1.628 178.217 176.600 -0.018 0.000 0.991 14 E CA 1.144 57.533 56.400 -0.018 0.000 0.810 14 E CB -0.616 29.075 29.700 -0.016 0.000 0.742 14 E HN 0.389 nan 8.360 nan 0.000 0.466 15 G N 0.902 109.680 108.800 -0.037 0.000 2.650 15 G HA2 -0.139 3.820 3.960 -0.003 0.000 0.214 15 G HA3 -0.139 3.820 3.960 -0.003 0.000 0.214 15 G C 1.323 176.210 174.900 -0.020 0.000 1.136 15 G CA 0.978 46.060 45.100 -0.031 0.000 0.789 15 G HN 0.423 nan 8.290 nan 0.000 0.536 16 T N -2.935 111.604 114.554 -0.026 0.000 3.231 16 T HA 0.348 4.696 4.350 -0.003 0.000 0.292 16 T C 0.591 175.328 174.700 0.062 0.000 1.001 16 T CA -0.640 61.470 62.100 0.016 0.000 0.920 16 T CB 0.292 69.142 68.868 -0.029 0.000 1.140 16 T HN 0.157 nan 8.240 nan 0.000 0.525 17 R N 1.613 122.138 120.500 0.042 0.000 2.401 17 R HA 0.364 4.702 4.340 -0.003 0.000 0.299 17 R C -0.268 176.066 176.300 0.056 0.000 1.064 17 R CA -0.721 55.412 56.100 0.055 0.000 1.000 17 R CB 0.123 30.444 30.300 0.035 0.000 0.973 17 R HN 0.267 nan 8.270 nan 0.000 0.438 18 L N 5.244 126.505 121.223 0.062 0.000 2.534 18 L HA 0.058 4.396 4.340 -0.003 0.000 0.271 18 L C 0.763 177.647 176.870 0.023 0.000 1.178 18 L CA 0.841 55.706 54.840 0.041 0.000 0.907 18 L CB 0.935 43.008 42.059 0.024 0.000 1.164 18 L HN 0.891 nan 8.230 nan 0.000 0.482 19 A N 6.182 129.014 122.820 0.020 0.000 1.878 19 A HA 0.257 4.575 4.320 -0.003 0.000 0.213 19 A C 0.585 178.169 177.584 -0.000 0.000 1.192 19 A CA 0.772 52.819 52.037 0.016 0.000 0.619 19 A CB -0.102 18.915 19.000 0.027 0.000 0.837 19 A HN 0.590 nan 8.150 nan 0.000 0.446 20 L N -0.612 120.600 121.223 -0.017 0.000 2.431 20 L HA 0.507 4.845 4.340 -0.003 0.000 0.266 20 L C -0.386 176.432 176.870 -0.087 0.000 0.978 20 L CA -1.064 53.756 54.840 -0.034 0.000 0.822 20 L CB 2.045 44.103 42.059 -0.001 0.000 1.310 20 L HN 0.187 nan 8.230 nan 0.000 0.409 21 R N 2.197 122.650 120.500 -0.077 0.000 2.441 21 R HA 0.624 4.962 4.340 -0.003 0.000 0.284 21 R C -0.239 176.031 176.300 -0.049 0.000 1.070 21 R CA 0.022 56.060 56.100 -0.102 0.000 1.047 21 R CB 1.218 31.487 30.300 -0.050 0.000 1.016 21 R HN 0.699 nan 8.270 nan 0.000 0.477 22 A N 4.252 126.989 122.820 -0.138 0.000 2.366 22 A HA 0.501 4.820 4.320 -0.003 0.000 0.249 22 A C -0.555 177.167 177.584 0.229 0.000 1.084 22 A CA 0.009 52.067 52.037 0.034 0.000 0.794 22 A CB -0.175 18.794 19.000 -0.053 0.000 1.034 22 A HN 0.746 nan 8.150 nan 0.000 0.491 23 F N -1.299 118.654 119.950 0.005 0.000 2.711 23 F HA 0.769 5.294 4.527 -0.003 0.000 0.313 23 F C -0.361 175.468 175.800 0.049 0.000 1.141 23 F CA -0.786 57.206 58.000 -0.015 0.000 0.941 23 F CB 1.100 40.103 39.000 0.004 0.000 1.349 23 F HN 0.408 nan 8.300 nan 0.000 0.464 24 S N 1.485 117.139 115.700 -0.076 0.000 2.607 24 S HA 0.740 5.208 4.470 -0.003 0.000 0.303 24 S C -1.455 173.316 174.600 0.284 0.000 1.086 24 S CA -0.842 57.361 58.200 0.005 0.000 0.995 24 S CB 1.928 65.240 63.200 0.185 0.000 1.084 24 S HN 0.814 nan 8.310 nan 0.000 0.507 25 L N 2.221 123.643 121.223 0.332 0.000 2.365 25 L HA 0.811 5.150 4.340 -0.003 0.000 0.273 25 L C -1.738 175.417 176.870 0.475 0.000 1.000 25 L CA -0.626 54.480 54.840 0.443 0.000 0.819 25 L CB 1.341 43.612 42.059 0.352 0.000 1.284 25 L HN 0.448 nan 8.230 nan 0.000 0.418 26 V N 5.324 125.519 119.914 0.468 0.000 2.588 26 V HA 0.711 4.829 4.120 -0.003 0.000 0.304 26 V C -0.591 175.657 176.094 0.256 0.000 1.042 26 V CA -0.592 61.946 62.300 0.397 0.000 0.877 26 V CB 1.817 33.880 31.823 0.399 0.000 0.996 26 V HN 0.577 nan 8.190 nan 0.000 0.425 27 V N 3.247 123.185 119.914 0.040 0.000 3.120 27 V HA 0.963 5.081 4.120 -0.003 0.000 0.303 27 V C -1.026 174.995 176.094 -0.121 0.000 1.238 27 V CA -0.073 62.116 62.300 -0.185 0.000 1.008 27 V CB 2.462 33.688 31.823 -0.996 0.000 1.064 27 V HN 1.286 nan 8.190 nan 0.000 0.434 28 A N 4.363 127.156 122.820 -0.046 0.000 2.343 28 A HA 0.952 5.270 4.320 -0.003 0.000 0.316 28 A C -0.732 176.938 177.584 0.144 0.000 1.104 28 A CA 0.010 52.081 52.037 0.057 0.000 0.768 28 A CB 1.620 20.741 19.000 0.201 0.000 1.213 28 A HN 2.073 nan 8.150 nan 0.000 0.456 29 V N -0.132 119.769 119.914 -0.021 0.000 3.141 29 V HA 0.851 4.969 4.120 -0.003 0.000 0.312 29 V C -0.590 175.237 176.094 -0.446 0.000 1.157 29 V CA -0.771 61.514 62.300 -0.025 0.000 1.041 29 V CB 1.854 33.669 31.823 -0.014 0.000 1.071 29 V HN 0.948 nan 8.190 nan 0.000 0.441 30 D N -0.153 119.981 120.400 -0.443 0.000 2.506 30 D HA 0.252 4.890 4.640 -0.003 0.000 0.272 30 D C 0.600 176.735 176.300 -0.274 0.000 1.214 30 D CA -0.428 53.224 54.000 -0.581 0.000 1.067 30 D CB 0.519 41.050 40.800 -0.449 0.000 1.117 30 D HN 0.695 nan 8.370 nan 0.000 0.578 31 E N -1.493 118.548 120.200 -0.265 0.000 2.515 31 E HA -0.113 4.235 4.350 -0.003 0.000 0.201 31 E C 0.553 176.946 176.600 -0.346 0.000 1.071 31 E CA 0.480 56.715 56.400 -0.274 0.000 0.880 31 E CB -0.140 29.384 29.700 -0.294 0.000 0.828 31 E HN 0.423 nan 8.360 nan 0.000 0.540 32 H N -1.059 118.031 119.070 0.033 0.000 2.755 32 H HA 0.172 4.726 4.556 -0.003 0.000 0.273 32 H C 1.355 176.833 175.328 0.250 0.000 1.055 32 H CA 0.661 56.786 56.048 0.128 0.000 1.191 32 H CB 1.461 31.340 29.762 0.195 0.000 1.536 32 H HN 0.326 nan 8.280 nan 0.000 0.529 33 G N 0.903 109.856 108.800 0.254 0.000 2.176 33 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.253 33 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.253 33 G C 0.845 175.945 174.900 0.334 0.000 0.979 33 G CA 0.050 45.333 45.100 0.305 0.000 0.641 33 G HN 0.648 nan 8.290 nan 0.000 0.530 34 G N 0.286 109.251 108.800 0.276 0.000 2.378 34 G HA2 0.543 4.501 3.960 -0.003 0.000 0.255 34 G HA3 0.543 4.501 3.960 -0.003 0.000 0.255 34 G C 1.171 176.224 174.900 0.253 0.000 1.270 34 G CA -0.001 45.160 45.100 0.102 0.000 0.876 34 G HN 1.259 nan 8.290 nan 0.000 0.521 35 I N 0.620 121.302 120.570 0.186 0.000 3.793 35 I HA 0.396 4.564 4.170 -0.003 0.000 0.315 35 I C 1.416 177.595 176.117 0.104 0.000 1.275 35 I CA 0.296 61.741 61.300 0.242 0.000 1.214 35 I CB 0.149 38.262 38.000 0.188 0.000 1.018 35 I HN 0.738 nan 8.210 nan 0.000 0.439 36 G N 1.386 110.208 108.800 0.036 0.000 2.399 36 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.216 36 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.216 36 G C -0.196 174.569 174.900 -0.224 0.000 1.096 36 G CA -0.012 44.860 45.100 -0.379 0.000 0.650 36 G HN 0.540 nan 8.290 nan 0.000 0.512 37 D N -0.281 120.040 120.400 -0.131 0.000 5.896 37 D HA 0.353 4.991 4.640 -0.003 0.000 0.234 37 D C 1.637 177.871 176.300 -0.110 0.000 1.700 37 D CA 2.575 56.516 54.000 -0.098 0.000 1.455 37 D CB -1.113 39.631 40.800 -0.093 0.000 0.624 37 D HN 1.985 nan 8.370 nan 0.000 0.340 38 G N 3.556 112.306 108.800 -0.083 0.000 2.672 38 G HA2 -0.419 3.539 3.960 -0.003 0.000 0.332 38 G HA3 -0.419 3.539 3.960 -0.003 0.000 0.332 38 G C 0.458 175.292 174.900 -0.110 0.000 1.213 38 G CA 0.859 45.909 45.100 -0.084 0.000 0.980 38 G HN 0.728 nan 8.290 nan 0.000 0.548 39 R N 0.883 121.317 120.500 -0.111 0.000 3.311 39 R HA 0.563 4.901 4.340 -0.003 0.000 0.332 39 R C 0.820 177.028 176.300 -0.154 0.000 1.317 39 R CA 0.385 56.408 56.100 -0.129 0.000 1.192 39 R CB 0.589 30.825 30.300 -0.107 0.000 1.454 39 R HN 0.291 nan 8.270 nan 0.000 0.605 40 S N 0.840 116.426 115.700 -0.190 0.000 3.169 40 S HA 0.167 4.635 4.470 -0.003 0.000 0.174 40 S C 0.661 175.059 174.600 -0.337 0.000 0.696 40 S CA -0.012 58.052 58.200 -0.227 0.000 0.819 40 S CB 0.107 63.183 63.200 -0.208 0.000 0.867 40 S HN 0.604 nan 8.310 nan 0.000 0.680 41 I N 0.662 120.936 120.570 -0.493 0.000 6.347 41 I HA -0.173 3.995 4.170 -0.003 0.000 0.126 41 I C -2.295 173.352 176.117 -0.784 0.000 1.576 41 I CA -0.354 60.426 61.300 -0.866 0.000 2.463 41 I CB -1.773 35.813 38.000 -0.689 0.000 2.990 41 I HN 0.170 nan 8.210 nan 0.000 0.281 42 P HA -0.188 nan 4.420 nan 0.000 0.217 42 P C 0.641 177.812 177.300 -0.215 0.000 1.158 42 P CA 2.016 64.912 63.100 -0.341 0.000 0.887 42 P CB -0.091 31.499 31.700 -0.183 0.000 0.792 43 W N -0.001 121.268 121.300 -0.052 0.000 2.181 43 W HA 0.293 4.951 4.660 -0.002 0.000 0.335 43 W C -0.078 176.399 176.519 -0.070 0.000 1.310 43 W CA -0.337 56.975 57.345 -0.055 0.000 1.226 43 W CB -0.886 28.541 29.460 -0.055 0.000 1.155 43 W HN -0.040 nan 8.180 nan 0.000 0.565 44 N N 1.243 120.033 118.700 0.149 0.000 2.581 44 N HA 0.331 5.069 4.740 -0.003 0.000 0.279 44 N C -1.950 173.575 175.510 0.025 0.000 1.124 44 N CA -0.322 52.758 53.050 0.050 0.000 0.833 44 N CB 1.511 39.996 38.487 -0.005 0.000 1.338 44 N HN 0.198 nan 8.380 nan 0.000 0.533 45 V N 5.759 125.667 119.914 -0.010 0.000 2.328 45 V HA 0.379 4.497 4.120 -0.003 0.000 0.278 45 V C -1.226 174.806 176.094 -0.103 0.000 1.021 45 V CA -1.330 60.901 62.300 -0.114 0.000 0.838 45 V CB 1.558 33.206 31.823 -0.293 0.000 0.999 45 V HN 0.607 nan 8.190 nan 0.000 0.447 46 P HA -0.146 nan 4.420 nan 0.000 0.219 46 P C 0.952 178.252 177.300 -0.001 0.000 1.146 46 P CA 1.112 64.204 63.100 -0.013 0.000 0.808 46 P CB 0.688 32.392 31.700 0.006 0.000 0.779 47 E N 0.054 120.215 120.200 -0.066 0.000 2.150 47 E HA -0.156 4.192 4.350 -0.003 0.000 0.193 47 E C 1.807 178.491 176.600 0.139 0.000 0.985 47 E CA 1.270 57.685 56.400 0.025 0.000 0.814 47 E CB -0.831 28.868 29.700 -0.002 0.000 0.752 47 E HN 0.354 nan 8.360 nan 0.000 0.466 48 D N -0.720 119.681 120.400 0.003 0.000 2.162 48 D HA -0.118 4.520 4.640 -0.003 0.000 0.203 48 D C 1.787 178.250 176.300 0.272 0.000 0.967 48 D CA 0.676 54.800 54.000 0.207 0.000 0.840 48 D CB 0.081 40.889 40.800 0.014 0.000 0.972 48 D HN -0.001 nan 8.370 nan 0.000 0.482 49 M N 0.684 120.368 119.600 0.139 0.000 2.108 49 M HA -0.105 4.373 4.480 -0.003 0.000 0.261 49 M C 1.929 178.341 176.300 0.186 0.000 1.066 49 M CA 1.594 56.980 55.300 0.142 0.000 1.107 49 M CB -0.297 32.347 32.600 0.072 0.000 1.356 49 M HN -0.052 nan 8.290 nan 0.000 0.406 50 K N -1.270 119.223 120.400 0.154 0.000 2.057 50 K HA -0.197 4.121 4.320 -0.003 0.000 0.206 50 K C 1.994 178.663 176.600 0.114 0.000 1.050 50 K CA 1.558 57.913 56.287 0.114 0.000 0.935 50 K CB -0.486 32.076 32.500 0.103 0.000 0.715 50 K HN 0.334 nan 8.250 nan 0.000 0.439 51 F N 1.066 121.058 119.950 0.071 0.000 2.102 51 F HA -0.192 4.333 4.527 -0.003 0.000 0.298 51 F C 1.847 177.626 175.800 -0.035 0.000 1.105 51 F CA 1.447 59.442 58.000 -0.008 0.000 1.239 51 F CB -0.600 38.430 39.000 0.050 0.000 0.991 51 F HN 0.105 nan 8.300 nan 0.000 0.474 52 F N 1.293 121.165 119.950 -0.130 0.000 2.102 52 F HA -0.166 4.359 4.527 -0.003 0.000 0.298 52 F C 2.739 178.339 175.800 -0.333 0.000 1.105 52 F CA 2.275 60.113 58.000 -0.270 0.000 1.239 52 F CB -0.728 38.238 39.000 -0.057 0.000 0.991 52 F HN -0.051 nan 8.300 nan 0.000 0.474 53 R N 0.339 120.722 120.500 -0.195 0.000 2.083 53 R HA -0.178 4.160 4.340 -0.003 0.000 0.237 53 R C 1.971 178.043 176.300 -0.380 0.000 1.137 53 R CA 2.187 58.128 56.100 -0.265 0.000 0.951 53 R CB -0.582 29.683 30.300 -0.058 0.000 0.851 53 R HN 0.290 nan 8.270 nan 0.000 0.434 54 D N 0.624 120.820 120.400 -0.339 0.000 2.117 54 D HA -0.172 4.466 4.640 -0.003 0.000 0.198 54 D C 1.905 177.921 176.300 -0.474 0.000 0.982 54 D CA 0.918 54.721 54.000 -0.329 0.000 0.828 54 D CB -0.293 40.362 40.800 -0.242 0.000 0.967 54 D HN 0.195 nan 8.370 nan 0.000 0.464 55 L N 1.031 121.806 121.223 -0.747 0.000 2.017 55 L HA -0.152 4.187 4.340 -0.003 0.000 0.208 55 L C 2.312 178.612 176.870 -0.949 0.000 1.073 55 L CA 2.278 56.569 54.840 -0.915 0.000 0.745 55 L CB -1.041 40.193 42.059 -1.376 0.000 0.894 55 L HN 0.126 nan 8.230 nan 0.000 0.432 56 T N -6.023 107.886 114.554 -1.075 0.000 3.043 56 T HA -0.014 4.334 4.350 -0.003 0.000 0.263 56 T C 1.568 176.021 174.700 -0.413 0.000 1.094 56 T CA 1.100 62.619 62.100 -0.968 0.000 1.127 56 T CB -0.555 67.680 68.868 -1.054 0.000 0.905 56 T HN 0.343 nan 8.240 nan 0.000 0.490 57 T N 1.302 115.637 114.554 -0.365 0.000 2.901 57 T HA 0.172 4.520 4.350 -0.003 0.000 0.252 57 T C 0.778 175.402 174.700 -0.126 0.000 1.035 57 T CA 0.311 62.295 62.100 -0.193 0.000 1.142 57 T CB -0.019 68.744 68.868 -0.175 0.000 0.869 57 T HN 0.397 nan 8.240 nan 0.000 0.442 58 K N 1.619 121.927 120.400 -0.154 0.000 2.382 58 K HA 0.305 4.623 4.320 -0.003 0.000 0.275 58 K C -0.351 176.219 176.600 -0.050 0.000 1.009 58 K CA -0.023 56.205 56.287 -0.098 0.000 0.970 58 K CB 0.505 32.935 32.500 -0.117 0.000 0.934 58 K HN 0.208 nan 8.250 nan 0.000 0.479 59 L N 2.580 123.787 121.223 -0.026 0.000 2.431 59 L HA 0.355 4.693 4.340 -0.003 0.000 0.260 59 L C 1.377 178.242 176.870 -0.009 0.000 1.098 59 L CA -0.523 54.316 54.840 -0.002 0.000 0.800 59 L CB 0.916 42.977 42.059 0.004 0.000 1.210 59 L HN 0.679 nan 8.230 nan 0.000 0.465 60 R N -0.099 120.401 120.500 -0.000 0.000 2.468 60 R HA 0.277 4.615 4.340 -0.003 0.000 0.280 60 R C 0.509 176.804 176.300 -0.008 0.000 0.963 60 R CA -0.105 55.990 56.100 -0.009 0.000 1.083 60 R CB -0.055 30.239 30.300 -0.011 0.000 1.200 60 R HN 0.670 nan 8.270 nan 0.000 0.541 61 G N 2.130 110.930 108.800 0.000 0.000 2.489 61 G HA2 -0.017 3.941 3.960 -0.003 0.000 0.271 61 G HA3 -0.017 3.941 3.960 -0.003 0.000 0.271 61 G C 0.463 175.363 174.900 0.001 0.000 1.427 61 G CA -0.575 44.528 45.100 0.005 0.000 1.057 61 G HN 0.271 nan 8.290 nan 0.000 0.532 62 K N -1.334 119.069 120.400 0.006 0.000 2.439 62 K HA -0.023 4.296 4.320 -0.003 0.000 0.197 62 K C 0.578 177.179 176.600 0.001 0.000 1.041 62 K CA 0.845 57.133 56.287 0.003 0.000 0.970 62 K CB -0.011 32.493 32.500 0.006 0.000 0.773 62 K HN 0.338 nan 8.250 nan 0.000 0.479 63 N N 0.961 119.661 118.700 0.001 0.000 2.573 63 N HA 0.061 4.799 4.740 -0.003 0.000 0.262 63 N C 0.481 175.988 175.510 -0.005 0.000 1.029 63 N CA -0.483 52.566 53.050 -0.001 0.000 0.882 63 N CB 1.859 40.347 38.487 0.002 0.000 1.204 63 N HN 0.057 nan 8.380 nan 0.000 0.519 64 V N 0.477 120.384 119.914 -0.012 0.000 3.141 64 V HA 0.128 4.246 4.120 -0.003 0.000 0.265 64 V C 0.564 176.644 176.094 -0.023 0.000 1.126 64 V CA 0.742 63.030 62.300 -0.021 0.000 1.141 64 V CB -0.513 31.291 31.823 -0.031 0.000 0.743 64 V HN 0.449 nan 8.190 nan 0.000 0.492 65 K N 3.212 123.602 120.400 -0.017 0.000 2.349 65 K HA 0.381 4.699 4.320 -0.003 0.000 0.288 65 K C -2.300 174.295 176.600 -0.008 0.000 1.058 65 K CA -1.706 54.571 56.287 -0.016 0.000 0.953 65 K CB 0.935 33.428 32.500 -0.012 0.000 0.997 65 K HN 0.376 nan 8.250 nan 0.000 0.477 66 P HA 0.096 nan 4.420 nan 0.000 0.274 66 P C -0.462 176.843 177.300 0.008 0.000 1.246 66 P CA -0.286 62.815 63.100 0.002 0.000 0.795 66 P CB 0.947 32.647 31.700 0.001 0.000 1.006 67 S N -0.919 114.791 115.700 0.016 0.000 2.671 67 S HA 0.509 4.977 4.470 -0.003 0.000 0.277 67 S C -2.450 172.166 174.600 0.027 0.000 1.165 67 S CA -1.324 56.887 58.200 0.019 0.000 0.822 67 S CB 1.138 64.347 63.200 0.015 0.000 1.150 67 S HN 0.112 nan 8.310 nan 0.000 0.479 68 P HA 0.170 nan 4.420 nan 0.000 0.226 68 P C 1.081 178.398 177.300 0.029 0.000 1.153 68 P CA 1.276 64.395 63.100 0.032 0.000 0.777 68 P CB -0.078 31.638 31.700 0.026 0.000 0.794 69 A N -1.701 121.132 122.820 0.022 0.000 2.044 69 A HA 0.117 4.435 4.320 -0.003 0.000 0.213 69 A C 1.084 178.683 177.584 0.025 0.000 1.169 69 A CA 0.883 52.931 52.037 0.018 0.000 0.724 69 A CB -0.222 18.786 19.000 0.014 0.000 0.840 69 A HN 0.011 nan 8.150 nan 0.000 0.463 70 K N 0.230 120.647 120.400 0.028 0.000 2.652 70 K HA 0.449 4.768 4.320 -0.003 0.000 0.249 70 K C -0.591 176.029 176.600 0.034 0.000 0.986 70 K CA -0.403 55.903 56.287 0.032 0.000 0.867 70 K CB 0.740 33.256 32.500 0.026 0.000 1.201 70 K HN 0.579 nan 8.250 nan 0.000 0.450 71 R N 1.232 121.758 120.500 0.043 0.000 2.829 71 R HA 0.551 4.889 4.340 -0.003 0.000 0.267 71 R C -0.980 175.352 176.300 0.054 0.000 1.051 71 R CA -1.089 55.036 56.100 0.042 0.000 0.927 71 R CB 0.545 30.872 30.300 0.045 0.000 1.292 71 R HN 0.348 nan 8.270 nan 0.000 0.445 72 N N -0.784 117.952 118.700 0.060 0.000 2.483 72 N HA 0.648 5.386 4.740 -0.003 0.000 0.285 72 N C -1.168 174.393 175.510 0.086 0.000 1.210 72 N CA -0.436 52.666 53.050 0.087 0.000 0.931 72 N CB 1.933 40.517 38.487 0.160 0.000 1.220 72 N HN 0.688 nan 8.380 nan 0.000 0.542 73 A N 0.083 122.958 122.820 0.091 0.000 2.355 73 A HA 0.690 5.008 4.320 -0.003 0.000 0.324 73 A C -0.879 176.780 177.584 0.126 0.000 1.117 73 A CA -0.572 51.505 52.037 0.067 0.000 0.785 73 A CB 1.063 20.065 19.000 0.003 0.000 1.254 73 A HN 0.349 nan 8.150 nan 0.000 0.453 74 V N 2.466 122.443 119.914 0.106 0.000 2.483 74 V HA 0.422 4.540 4.120 -0.003 0.000 0.297 74 V C -0.701 175.453 176.094 0.099 0.000 1.027 74 V CA -0.393 61.999 62.300 0.153 0.000 0.855 74 V CB 1.716 33.635 31.823 0.161 0.000 0.995 74 V HN 0.694 nan 8.190 nan 0.000 0.424 75 V N 7.136 127.108 119.914 0.097 0.000 2.398 75 V HA 0.654 4.772 4.120 -0.003 0.000 0.286 75 V C -0.022 176.091 176.094 0.031 0.000 1.026 75 V CA -0.387 61.926 62.300 0.021 0.000 0.868 75 V CB 1.410 33.209 31.823 -0.039 0.000 0.982 75 V HN 0.936 nan 8.190 nan 0.000 0.443 76 M N 3.299 122.904 119.600 0.009 0.000 2.531 76 M HA 0.857 5.335 4.480 -0.003 0.000 0.286 76 M C 0.023 176.309 176.300 -0.023 0.000 1.232 76 M CA -0.548 54.752 55.300 0.001 0.000 0.877 76 M CB 2.153 34.799 32.600 0.076 0.000 1.726 76 M HN 0.582 nan 8.290 nan 0.000 0.463 77 G N 0.840 109.612 108.800 -0.046 0.000 2.599 77 G HA2 0.254 4.212 3.960 -0.003 0.000 0.264 77 G HA3 0.254 4.212 3.960 -0.003 0.000 0.264 77 G C 0.348 175.259 174.900 0.018 0.000 1.200 77 G CA -0.571 44.505 45.100 -0.040 0.000 0.896 77 G HN 0.976 nan 8.290 nan 0.000 0.536 78 R N 0.188 120.695 120.500 0.011 0.000 2.091 78 R HA -0.105 4.234 4.340 -0.003 0.000 0.238 78 R C 2.267 178.638 176.300 0.119 0.000 1.136 78 R CA 1.721 57.863 56.100 0.070 0.000 0.959 78 R CB -0.287 30.024 30.300 0.019 0.000 0.856 78 R HN 0.604 nan 8.270 nan 0.000 0.437 79 K N -0.802 119.624 120.400 0.043 0.000 2.147 79 K HA -0.073 4.246 4.320 -0.003 0.000 0.205 79 K C 1.994 178.597 176.600 0.005 0.000 1.049 79 K CA 1.832 58.129 56.287 0.016 0.000 0.936 79 K CB -0.049 32.440 32.500 -0.018 0.000 0.722 79 K HN 0.196 nan 8.250 nan 0.000 0.446 80 T N 0.560 115.122 114.554 0.014 0.000 2.857 80 T HA -0.153 4.195 4.350 -0.003 0.000 0.266 80 T C 1.162 175.887 174.700 0.042 0.000 1.048 80 T CA 0.730 62.825 62.100 -0.009 0.000 1.139 80 T CB -0.161 68.692 68.868 -0.025 0.000 0.874 80 T HN 0.468 nan 8.240 nan 0.000 0.455 81 W N 2.369 123.631 121.300 -0.062 0.000 2.358 81 W HA -0.147 4.511 4.660 -0.003 0.000 0.303 81 W C 0.986 177.477 176.519 -0.046 0.000 1.208 81 W CA 1.164 58.481 57.345 -0.045 0.000 1.274 81 W CB -0.182 29.255 29.460 -0.038 0.000 1.138 81 W HN 0.220 nan 8.180 nan 0.000 0.515 82 D N 0.175 120.553 120.400 -0.037 0.000 2.264 82 D HA -0.152 4.487 4.640 -0.003 0.000 0.208 82 D C 2.372 178.555 176.300 -0.194 0.000 0.966 82 D CA 1.751 55.662 54.000 -0.147 0.000 0.864 82 D CB -0.436 40.357 40.800 -0.012 0.000 0.933 82 D HN 0.215 nan 8.370 nan 0.000 0.499 83 S N -0.040 115.561 115.700 -0.165 0.000 2.515 83 S HA -0.037 4.431 4.470 -0.003 0.000 0.231 83 S C 1.022 175.489 174.600 -0.221 0.000 0.987 83 S CA -0.071 58.025 58.200 -0.173 0.000 0.936 83 S CB -0.354 62.756 63.200 -0.151 0.000 0.766 83 S HN 0.143 nan 8.310 nan 0.000 0.528 84 I N 4.294 124.690 120.570 -0.289 0.000 2.352 84 I HA 0.267 4.435 4.170 -0.003 0.000 0.290 84 I C -2.218 173.692 176.117 -0.345 0.000 1.036 84 I CA -2.601 58.513 61.300 -0.309 0.000 1.336 84 I CB 0.770 38.535 38.000 -0.393 0.000 1.407 84 I HN 0.039 nan 8.210 nan 0.000 0.497 85 P HA 0.055 nan 4.420 nan 0.000 0.263 85 P C -2.227 174.903 177.300 -0.282 0.000 1.195 85 P CA -1.080 61.816 63.100 -0.341 0.000 0.762 85 P CB 0.279 31.680 31.700 -0.498 0.000 0.799 86 P HA -0.225 nan 4.420 nan 0.000 0.219 86 P C 1.530 178.783 177.300 -0.079 0.000 1.149 86 P CA 2.012 65.016 63.100 -0.159 0.000 0.835 86 P CB -0.061 31.578 31.700 -0.101 0.000 0.778 87 K N -1.143 119.220 120.400 -0.063 0.000 2.155 87 K HA -0.036 4.283 4.320 -0.003 0.000 0.203 87 K C 1.401 178.183 176.600 0.304 0.000 1.052 87 K CA 0.933 57.269 56.287 0.082 0.000 0.948 87 K CB -0.289 32.242 32.500 0.052 0.000 0.728 87 K HN 0.172 nan 8.250 nan 0.000 0.448 88 F N 1.280 121.157 119.950 -0.123 0.000 2.692 88 F HA 0.184 4.709 4.527 -0.003 0.000 0.303 88 F C 0.205 175.895 175.800 -0.184 0.000 1.114 88 F CA -0.794 57.131 58.000 -0.126 0.000 1.361 88 F CB 0.490 39.418 39.000 -0.121 0.000 1.063 88 F HN -0.234 nan 8.300 nan 0.000 0.550 89 R N 2.104 122.568 120.500 -0.061 0.000 2.368 89 R HA 0.304 4.642 4.340 -0.003 0.000 0.302 89 R C -2.553 173.641 176.300 -0.176 0.000 1.002 89 R CA -1.646 54.328 56.100 -0.211 0.000 0.929 89 R CB 0.812 30.849 30.300 -0.438 0.000 1.073 89 R HN -0.100 nan 8.270 nan 0.000 0.464 90 P HA 0.180 nan 4.420 nan 0.000 0.285 90 P C -0.433 176.853 177.300 -0.025 0.000 1.269 90 P CA -0.659 62.472 63.100 0.053 0.000 0.844 90 P CB 0.979 32.782 31.700 0.171 0.000 1.094 91 L N 2.222 123.485 121.223 0.067 0.000 2.628 91 L HA 0.041 4.380 4.340 -0.003 0.000 0.274 91 L C -1.863 175.016 176.870 0.016 0.000 1.209 91 L CA -1.196 53.671 54.840 0.044 0.000 0.930 91 L CB -0.855 41.272 42.059 0.113 0.000 1.183 91 L HN 0.222 nan 8.230 nan 0.000 0.492 92 P HA 0.060 nan 4.420 nan 0.000 0.269 92 P C 0.839 178.138 177.300 -0.001 0.000 1.215 92 P CA 0.373 63.471 63.100 -0.003 0.000 0.780 92 P CB 0.831 32.517 31.700 -0.023 0.000 0.898 93 G N 0.953 109.765 108.800 0.021 0.000 2.189 93 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.267 93 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.267 93 G C 0.091 174.999 174.900 0.015 0.000 0.975 93 G CA 0.091 45.197 45.100 0.010 0.000 0.644 93 G HN 0.602 nan 8.290 nan 0.000 0.537 94 R N -0.855 119.662 120.500 0.029 0.000 2.771 94 R HA 0.647 4.985 4.340 -0.003 0.000 0.274 94 R C -0.216 176.120 176.300 0.061 0.000 0.987 94 R CA -1.039 55.085 56.100 0.040 0.000 0.908 94 R CB 1.654 31.970 30.300 0.027 0.000 1.213 94 R HN 0.114 nan 8.270 nan 0.000 0.468 95 L N 2.780 124.040 121.223 0.062 0.000 2.361 95 L HA 0.243 4.581 4.340 -0.003 0.000 0.278 95 L C -0.796 176.097 176.870 0.038 0.000 1.113 95 L CA 0.230 55.104 54.840 0.057 0.000 0.849 95 L CB 0.359 42.453 42.059 0.058 0.000 1.155 95 L HN 0.693 nan 8.230 nan 0.000 0.452 96 N N 4.931 123.653 118.700 0.036 0.000 2.439 96 N HA 0.233 4.971 4.740 -0.003 0.000 0.249 96 N C -0.898 174.568 175.510 -0.074 0.000 1.003 96 N CA -0.462 52.608 53.050 0.034 0.000 0.942 96 N CB 1.970 40.532 38.487 0.124 0.000 1.115 96 N HN 0.354 nan 8.380 nan 0.000 0.505 97 V N 3.258 123.126 119.914 -0.075 0.000 2.370 97 V HA 0.291 4.409 4.120 -0.003 0.000 0.283 97 V C 0.226 176.233 176.094 -0.145 0.000 1.023 97 V CA -0.705 61.511 62.300 -0.142 0.000 0.857 97 V CB 1.564 33.298 31.823 -0.148 0.000 0.985 97 V HN 0.282 nan 8.190 nan 0.000 0.443 98 V N 6.407 126.183 119.914 -0.230 0.000 2.417 98 V HA 0.439 4.557 4.120 -0.003 0.000 0.291 98 V C -0.066 175.919 176.094 -0.181 0.000 1.024 98 V CA -0.603 61.560 62.300 -0.229 0.000 0.861 98 V CB 1.764 33.308 31.823 -0.466 0.000 0.985 98 V HN 0.650 nan 8.190 nan 0.000 0.436 99 L N 4.390 125.538 121.223 -0.125 0.000 2.261 99 L HA 0.630 4.968 4.340 -0.003 0.000 0.289 99 L C 0.265 177.076 176.870 -0.099 0.000 1.059 99 L CA 0.412 55.187 54.840 -0.108 0.000 0.816 99 L CB 1.087 43.092 42.059 -0.090 0.000 1.191 99 L HN 0.739 nan 8.230 nan 0.000 0.431 100 S N 0.986 116.621 115.700 -0.108 0.000 2.537 100 S HA 0.413 4.881 4.470 -0.003 0.000 0.270 100 S C 0.144 174.684 174.600 -0.100 0.000 1.142 100 S CA -0.352 57.787 58.200 -0.101 0.000 0.870 100 S CB 1.967 65.092 63.200 -0.126 0.000 1.112 100 S HN 0.587 nan 8.310 nan 0.000 0.466 101 S N 1.322 116.970 115.700 -0.087 0.000 2.601 101 S HA 0.255 4.723 4.470 -0.003 0.000 0.244 101 S C 0.840 175.383 174.600 -0.095 0.000 1.001 101 S CA 0.540 58.692 58.200 -0.080 0.000 0.984 101 S CB -0.163 63.002 63.200 -0.057 0.000 0.842 101 S HN 0.998 nan 8.310 nan 0.000 0.474 102 T N -1.492 112.981 114.554 -0.134 0.000 3.236 102 T HA 0.394 4.742 4.350 -0.003 0.000 0.265 102 T C 0.146 174.638 174.700 -0.348 0.000 0.912 102 T CA -0.295 61.701 62.100 -0.173 0.000 0.946 102 T CB -0.391 68.407 68.868 -0.116 0.000 1.241 102 T HN 0.280 nan 8.240 nan 0.000 0.513 103 L N 3.620 124.645 121.223 -0.330 0.000 2.312 103 L HA 0.663 5.001 4.340 -0.003 0.000 0.281 103 L C 0.708 177.363 176.870 -0.359 0.000 1.070 103 L CA -0.759 53.794 54.840 -0.479 0.000 0.805 103 L CB 1.593 43.529 42.059 -0.205 0.000 1.174 103 L HN 0.416 nan 8.230 nan 0.000 0.434 104 T N -2.414 111.953 114.554 -0.312 0.000 2.919 104 T HA 0.248 4.597 4.350 -0.003 0.000 0.282 104 T C 1.052 175.768 174.700 0.027 0.000 1.020 104 T CA -0.505 61.574 62.100 -0.036 0.000 0.994 104 T CB 1.485 70.429 68.868 0.126 0.000 1.180 104 T HN 0.523 nan 8.240 nan 0.000 0.566 105 T N 0.857 115.411 114.554 -0.001 0.000 2.635 105 T HA -0.152 4.196 4.350 -0.003 0.000 0.267 105 T C 2.075 176.786 174.700 0.018 0.000 1.040 105 T CA 1.423 63.508 62.100 -0.026 0.000 1.156 105 T CB -0.417 68.441 68.868 -0.018 0.000 0.863 105 T HN 0.519 nan 8.240 nan 0.000 0.430 106 Q N 0.015 119.846 119.800 0.051 0.000 2.170 106 Q HA -0.117 4.221 4.340 -0.003 0.000 0.203 106 Q C 2.137 178.151 176.000 0.023 0.000 0.976 106 Q CA 1.458 57.277 55.803 0.026 0.000 0.858 106 Q CB -0.394 28.340 28.738 -0.006 0.000 0.907 106 Q HN 0.700 nan 8.270 nan 0.000 0.433 107 H N -0.221 118.841 119.070 -0.014 0.000 2.290 107 H HA -0.140 4.415 4.556 -0.003 0.000 0.298 107 H C 1.863 177.204 175.328 0.023 0.000 1.087 107 H CA 1.410 57.459 56.048 0.001 0.000 1.291 107 H CB -0.060 29.693 29.762 -0.015 0.000 1.369 107 H HN 0.073 nan 8.280 nan 0.000 0.492 108 L N -0.372 120.920 121.223 0.115 0.000 2.042 108 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 108 L C 2.106 179.074 176.870 0.164 0.000 1.076 108 L CA 1.130 56.015 54.840 0.075 0.000 0.749 108 L CB -0.968 40.941 42.059 -0.249 0.000 0.893 108 L HN 0.234 nan 8.230 nan 0.000 0.432 109 L N -0.306 120.975 121.223 0.097 0.000 1.970 109 L HA -0.237 4.102 4.340 -0.003 0.000 0.212 109 L C 2.253 179.189 176.870 0.110 0.000 1.071 109 L CA 1.757 56.664 54.840 0.112 0.000 0.751 109 L CB -1.394 40.707 42.059 0.070 0.000 0.889 109 L HN 0.347 nan 8.230 nan 0.000 0.432 110 D N -0.588 119.853 120.400 0.068 0.000 2.311 110 D HA -0.128 4.510 4.640 -0.003 0.000 0.212 110 D C 1.888 178.229 176.300 0.069 0.000 0.972 110 D CA 1.316 55.344 54.000 0.047 0.000 0.887 110 D CB -0.174 40.624 40.800 -0.004 0.000 0.915 110 D HN 0.474 nan 8.370 nan 0.000 0.497 111 G N 0.260 109.128 108.800 0.112 0.000 2.920 111 G HA2 0.069 4.027 3.960 -0.003 0.000 0.208 111 G HA3 0.069 4.027 3.960 -0.003 0.000 0.208 111 G C 0.438 175.405 174.900 0.112 0.000 1.159 111 G CA -0.248 44.924 45.100 0.120 0.000 0.784 111 G HN 0.120 nan 8.290 nan 0.000 0.535 112 L N 0.822 122.118 121.223 0.121 0.000 2.264 112 L HA 0.500 4.839 4.340 -0.003 0.000 0.289 112 L C -1.326 175.593 176.870 0.081 0.000 1.044 112 L CA -2.344 52.562 54.840 0.111 0.000 0.807 112 L CB 1.704 43.861 42.059 0.162 0.000 1.192 112 L HN -0.157 nan 8.230 nan 0.000 0.425 113 P HA -0.254 nan 4.420 nan 0.000 0.217 113 P C -0.477 176.852 177.300 0.048 0.000 0.848 113 P CA 1.131 64.257 63.100 0.043 0.000 1.049 113 P CB -0.043 31.678 31.700 0.035 0.000 0.690 114 D N -0.347 120.085 120.400 0.054 0.000 2.583 114 D HA -0.141 4.497 4.640 -0.003 0.000 0.232 114 D C 1.244 177.572 176.300 0.046 0.000 1.128 114 D CA 0.520 54.548 54.000 0.046 0.000 0.859 114 D CB 0.398 41.228 40.800 0.050 0.000 1.169 114 D HN 0.228 nan 8.370 nan 0.000 0.481 115 E N 2.676 122.895 120.200 0.030 0.000 2.072 115 E HA -0.207 4.141 4.350 -0.003 0.000 0.191 115 E C 1.408 178.021 176.600 0.021 0.000 0.985 115 E CA 1.018 57.433 56.400 0.026 0.000 0.801 115 E CB 0.160 29.870 29.700 0.016 0.000 0.750 115 E HN 0.736 nan 8.360 nan 0.000 0.452 116 E N -0.259 119.948 120.200 0.011 0.000 2.489 116 E HA -0.069 4.279 4.350 -0.003 0.000 0.193 116 E C 1.762 178.349 176.600 -0.021 0.000 1.057 116 E CA 0.242 56.639 56.400 -0.004 0.000 0.866 116 E CB 0.212 29.905 29.700 -0.011 0.000 0.916 116 E HN -0.076 nan 8.360 nan 0.000 0.500 117 K N 2.296 122.698 120.400 0.003 0.000 2.067 117 K HA -0.046 4.272 4.320 -0.003 0.000 0.203 117 K C 1.804 178.440 176.600 0.061 0.000 1.048 117 K CA 1.001 57.285 56.287 -0.006 0.000 0.954 117 K CB 0.062 32.613 32.500 0.086 0.000 0.737 117 K HN 0.154 nan 8.250 nan 0.000 0.444 118 R N 0.138 120.703 120.500 0.110 0.000 2.858 118 R HA 0.103 4.441 4.340 -0.003 0.000 0.228 118 R C 0.557 176.905 176.300 0.080 0.000 1.471 118 R CA 0.861 57.045 56.100 0.139 0.000 1.342 118 R CB -0.477 29.890 30.300 0.111 0.000 1.152 118 R HN 0.170 nan 8.270 nan 0.000 0.521 119 N N -0.904 117.817 118.700 0.034 0.000 2.072 119 N HA -0.060 4.678 4.740 -0.003 0.000 0.246 119 N C 0.884 176.372 175.510 -0.037 0.000 1.215 119 N CA -0.092 52.962 53.050 0.006 0.000 0.799 119 N CB 0.002 38.488 38.487 -0.002 0.000 1.407 119 N HN 0.200 nan 8.380 nan 0.000 0.489 120 L N 0.948 122.095 121.223 -0.126 0.000 2.156 120 L HA 0.146 4.484 4.340 -0.003 0.000 0.208 120 L C 0.278 177.000 176.870 -0.248 0.000 1.095 120 L CA 1.463 56.164 54.840 -0.232 0.000 0.770 120 L CB -0.452 41.377 42.059 -0.384 0.000 0.914 120 L HN 0.259 nan 8.230 nan 0.000 0.439 121 H N -0.016 119.081 119.070 0.045 0.000 2.672 121 H HA 0.347 4.902 4.556 -0.003 0.000 0.262 121 H C 1.524 176.882 175.328 0.050 0.000 1.577 121 H CA 0.337 56.418 56.048 0.055 0.000 1.183 121 H CB -0.343 29.467 29.762 0.081 0.000 1.546 121 H HN 0.417 nan 8.280 nan 0.000 0.502 122 A N 1.233 124.106 122.820 0.089 0.000 1.862 122 A HA -0.216 4.102 4.320 -0.003 0.000 0.214 122 A C 1.114 178.744 177.584 0.077 0.000 1.228 122 A CA 1.685 53.761 52.037 0.066 0.000 0.665 122 A CB -0.415 18.605 19.000 0.034 0.000 0.845 122 A HN 0.353 nan 8.150 nan 0.000 0.459 123 D N -0.735 119.708 120.400 0.072 0.000 2.881 123 D HA 0.385 5.023 4.640 -0.003 0.000 0.240 123 D C 0.660 177.018 176.300 0.097 0.000 1.249 123 D CA 0.213 54.260 54.000 0.077 0.000 0.839 123 D CB 0.470 41.307 40.800 0.062 0.000 1.042 123 D HN 0.203 nan 8.370 nan 0.000 0.475 124 S N -0.444 115.322 115.700 0.109 0.000 2.523 124 S HA 0.293 4.762 4.470 -0.003 0.000 0.217 124 S C 0.550 175.193 174.600 0.072 0.000 0.996 124 S CA -0.129 58.137 58.200 0.110 0.000 0.921 124 S CB 0.758 64.055 63.200 0.161 0.000 0.829 124 S HN 0.232 nan 8.310 nan 0.000 0.495 125 I N 0.947 121.544 120.570 0.044 0.000 2.582 125 I HA 0.580 4.748 4.170 -0.003 0.000 0.292 125 I C -1.153 174.924 176.117 -0.067 0.000 1.066 125 I CA -0.764 60.509 61.300 -0.046 0.000 1.053 125 I CB 2.295 40.250 38.000 -0.076 0.000 1.241 125 I HN -0.175 nan 8.210 nan 0.000 0.421 126 V N 4.789 124.623 119.914 -0.134 0.000 2.851 126 V HA 0.837 4.955 4.120 -0.003 0.000 0.307 126 V C -1.131 174.851 176.094 -0.187 0.000 1.129 126 V CA -0.217 62.014 62.300 -0.116 0.000 0.932 126 V CB 2.039 33.816 31.823 -0.077 0.000 1.024 126 V HN 0.842 nan 8.190 nan 0.000 0.426 127 A N 5.520 128.243 122.820 -0.161 0.000 2.304 127 A HA 0.855 5.173 4.320 -0.003 0.000 0.323 127 A C -1.013 176.491 177.584 -0.134 0.000 1.195 127 A CA -0.522 51.405 52.037 -0.183 0.000 0.826 127 A CB 1.640 20.533 19.000 -0.179 0.000 1.184 127 A HN 1.110 nan 8.150 nan 0.000 0.496 128 V N 3.452 123.283 119.914 -0.139 0.000 2.378 128 V HA 0.224 4.342 4.120 -0.003 0.000 0.288 128 V C 0.130 176.164 176.094 -0.100 0.000 1.016 128 V CA -0.833 61.400 62.300 -0.111 0.000 0.840 128 V CB 1.478 33.229 31.823 -0.120 0.000 0.994 128 V HN 0.891 nan 8.190 nan 0.000 0.431 129 N N 4.330 122.981 118.700 -0.082 0.000 2.895 129 N HA 0.451 5.189 4.740 -0.003 0.000 0.277 129 N C 0.121 175.593 175.510 -0.062 0.000 1.185 129 N CA 0.870 53.875 53.050 -0.075 0.000 1.106 129 N CB 0.501 38.949 38.487 -0.065 0.000 1.422 129 N HN 0.967 nan 8.380 nan 0.000 0.521 130 G N -0.655 108.105 108.800 -0.067 0.000 2.348 130 G HA2 0.420 4.378 3.960 -0.003 0.000 0.296 130 G HA3 0.420 4.378 3.960 -0.003 0.000 0.296 130 G C -0.403 174.460 174.900 -0.063 0.000 1.258 130 G CA -0.225 44.841 45.100 -0.057 0.000 0.868 130 G HN 0.456 nan 8.290 nan 0.000 0.488 131 G N -1.383 107.382 108.800 -0.058 0.000 2.606 131 G HA2 0.553 4.511 3.960 -0.003 0.000 0.262 131 G HA3 0.553 4.511 3.960 -0.003 0.000 0.262 131 G C 1.044 175.892 174.900 -0.087 0.000 1.394 131 G CA 0.272 45.335 45.100 -0.062 0.000 1.044 131 G HN 1.089 nan 8.290 nan 0.000 0.553 132 L N -0.260 120.905 121.223 -0.097 0.000 2.046 132 L HA -0.013 4.326 4.340 -0.003 0.000 0.208 132 L C 2.591 179.358 176.870 -0.172 0.000 1.077 132 L CA 2.635 57.381 54.840 -0.157 0.000 0.747 132 L CB -0.698 41.255 42.059 -0.176 0.000 0.896 132 L HN 0.827 nan 8.230 nan 0.000 0.432 133 E N -0.980 119.151 120.200 -0.116 0.000 2.097 133 E HA -0.333 4.015 4.350 -0.003 0.000 0.196 133 E C 2.055 178.604 176.600 -0.085 0.000 1.000 133 E CA 1.746 58.093 56.400 -0.089 0.000 0.804 133 E CB -0.031 29.647 29.700 -0.038 0.000 0.740 133 E HN 0.623 nan 8.360 nan 0.000 0.454 134 Q N 0.101 119.855 119.800 -0.077 0.000 2.119 134 Q HA -0.060 4.278 4.340 -0.003 0.000 0.201 134 Q C 2.010 177.954 176.000 -0.092 0.000 0.972 134 Q CA 1.661 57.423 55.803 -0.069 0.000 0.847 134 Q CB -0.297 28.405 28.738 -0.060 0.000 0.903 134 Q HN 0.391 nan 8.270 nan 0.000 0.433 135 A N 0.323 123.069 122.820 -0.123 0.000 1.972 135 A HA -0.119 4.199 4.320 -0.003 0.000 0.219 135 A C 1.960 179.445 177.584 -0.165 0.000 1.169 135 A CA 1.048 52.992 52.037 -0.154 0.000 0.635 135 A CB -0.604 18.293 19.000 -0.171 0.000 0.810 135 A HN 0.347 nan 8.150 nan 0.000 0.446 136 L N -1.309 119.814 121.223 -0.166 0.000 2.217 136 L HA -0.114 4.224 4.340 -0.003 0.000 0.211 136 L C 2.799 179.616 176.870 -0.088 0.000 1.107 136 L CA 0.855 55.604 54.840 -0.152 0.000 0.783 136 L CB -0.428 41.521 42.059 -0.183 0.000 0.919 136 L HN 0.374 nan 8.230 nan 0.000 0.442 137 R N -0.152 120.307 120.500 -0.069 0.000 2.062 137 R HA -0.095 4.243 4.340 -0.003 0.000 0.229 137 R C 2.302 178.594 176.300 -0.014 0.000 1.128 137 R CA 0.936 57.017 56.100 -0.031 0.000 0.960 137 R CB -0.364 29.922 30.300 -0.022 0.000 0.855 137 R HN 0.284 nan 8.270 nan 0.000 0.432 138 L N 0.887 122.088 121.223 -0.035 0.000 1.971 138 L HA -0.228 4.110 4.340 -0.003 0.000 0.215 138 L C 2.002 178.889 176.870 0.028 0.000 1.072 138 L CA 1.487 56.324 54.840 -0.006 0.000 0.758 138 L CB -0.283 41.717 42.059 -0.097 0.000 0.889 138 L HN 0.207 nan 8.230 nan 0.000 0.433 139 L N 0.090 121.246 121.223 -0.112 0.000 2.261 139 L HA -0.157 4.181 4.340 -0.003 0.000 0.216 139 L C 2.608 179.518 176.870 0.066 0.000 1.114 139 L CA 1.777 56.568 54.840 -0.081 0.000 0.777 139 L CB -1.502 40.474 42.059 -0.138 0.000 0.910 139 L HN 0.290 nan 8.230 nan 0.000 0.440 140 A N -1.530 121.314 122.820 0.040 0.000 2.169 140 A HA 0.055 4.373 4.320 -0.003 0.000 0.212 140 A C 1.478 179.105 177.584 0.072 0.000 1.153 140 A CA 0.600 52.660 52.037 0.038 0.000 0.756 140 A CB -0.443 18.559 19.000 0.004 0.000 0.813 140 A HN 0.457 nan 8.150 nan 0.000 0.471 141 S N -0.467 115.302 115.700 0.115 0.000 2.600 141 S HA 0.292 4.761 4.470 -0.003 0.000 0.265 141 S C -1.608 173.033 174.600 0.067 0.000 1.325 141 S CA -0.688 57.568 58.200 0.093 0.000 1.002 141 S CB 0.543 63.808 63.200 0.108 0.000 0.921 141 S HN 0.040 nan 8.310 nan 0.000 0.554 142 P HA -0.113 nan 4.420 nan 0.000 0.217 142 P C 0.672 177.931 177.300 -0.069 0.000 1.148 142 P CA 1.560 64.655 63.100 -0.007 0.000 0.834 142 P CB -0.272 31.424 31.700 -0.007 0.000 0.783 143 N N -2.809 115.788 118.700 -0.171 0.000 2.459 143 N HA -0.101 4.638 4.740 -0.003 0.000 0.181 143 N C 0.831 176.038 175.510 -0.505 0.000 1.046 143 N CA 0.579 53.401 53.050 -0.378 0.000 0.904 143 N CB -0.146 38.004 38.487 -0.562 0.000 0.964 143 N HN 0.280 nan 8.380 nan 0.000 0.444 144 Y N -0.249 120.052 120.300 0.002 0.000 2.535 144 Y HA 0.246 4.795 4.550 -0.003 0.000 0.264 144 Y C 0.433 176.333 175.900 0.001 0.000 1.087 144 Y CA 0.093 58.193 58.100 -0.000 0.000 1.285 144 Y CB 0.518 38.974 38.460 -0.007 0.000 1.200 144 Y HN -0.221 nan 8.280 nan 0.000 0.514 145 T N 4.116 118.742 114.554 0.120 0.000 2.770 145 T HA 0.244 4.593 4.350 -0.003 0.000 0.283 145 T C -2.174 172.551 174.700 0.041 0.000 0.988 145 T CA -1.294 60.850 62.100 0.072 0.000 0.957 145 T CB 1.853 70.757 68.868 0.059 0.000 0.930 145 T HN -0.014 nan 8.240 nan 0.000 0.443 146 P HA 0.118 nan 4.420 nan 0.000 0.266 146 P C 1.283 178.609 177.300 0.043 0.000 1.381 146 P CA -0.111 63.012 63.100 0.038 0.000 0.940 146 P CB 0.119 31.835 31.700 0.027 0.000 1.435 147 S N -0.184 115.541 115.700 0.042 0.000 2.400 147 S HA -0.076 4.392 4.470 -0.003 0.000 0.232 147 S C 1.142 175.782 174.600 0.066 0.000 1.025 147 S CA 0.588 58.814 58.200 0.043 0.000 0.993 147 S CB -0.823 62.392 63.200 0.026 0.000 0.808 147 S HN 0.036 nan 8.310 nan 0.000 0.478 148 I N 2.569 123.193 120.570 0.089 0.000 2.301 148 I HA 0.304 4.473 4.170 -0.003 0.000 0.292 148 I C 1.410 177.559 176.117 0.052 0.000 1.046 148 I CA -0.311 61.039 61.300 0.084 0.000 1.282 148 I CB 0.874 38.935 38.000 0.103 0.000 1.409 148 I HN 0.404 nan 8.210 nan 0.000 0.484 149 E N 4.415 124.640 120.200 0.042 0.000 2.015 149 E HA -0.080 4.268 4.350 -0.003 0.000 0.191 149 E C -0.127 176.477 176.600 0.006 0.000 0.991 149 E CA 1.151 57.570 56.400 0.031 0.000 0.802 149 E CB 0.439 30.159 29.700 0.033 0.000 0.759 149 E HN 0.595 nan 8.360 nan 0.000 0.447 150 T N 0.478 115.019 114.554 -0.021 0.000 2.893 150 T HA 0.437 4.785 4.350 -0.003 0.000 0.293 150 T C -1.107 173.481 174.700 -0.188 0.000 1.027 150 T CA -0.729 61.285 62.100 -0.144 0.000 0.988 150 T CB 2.179 70.885 68.868 -0.270 0.000 1.043 150 T HN -0.113 nan 8.240 nan 0.000 0.461 151 V N 3.425 123.214 119.914 -0.208 0.000 2.427 151 V HA 0.465 4.583 4.120 -0.003 0.000 0.286 151 V C -1.225 174.763 176.094 -0.177 0.000 1.034 151 V CA -0.691 61.554 62.300 -0.091 0.000 0.893 151 V CB 0.650 32.491 31.823 0.030 0.000 0.982 151 V HN 0.792 nan 8.190 nan 0.000 0.452 152 Y N 2.714 123.102 120.300 0.147 0.000 2.331 152 Y HA 0.429 4.977 4.550 -0.003 0.000 0.334 152 Y C 0.291 176.329 175.900 0.231 0.000 0.960 152 Y CA -0.572 57.642 58.100 0.190 0.000 1.130 152 Y CB 1.709 40.211 38.460 0.070 0.000 1.164 152 Y HN 0.685 nan 8.280 nan 0.000 0.458 153 C N 7.006 126.606 119.300 0.500 0.000 2.373 153 C HA 0.432 4.890 4.460 -0.003 0.000 0.354 153 C C 1.424 176.657 174.990 0.405 0.000 1.249 153 C CA -0.552 58.699 59.018 0.388 0.000 1.784 153 C CB -1.893 26.154 27.740 0.512 0.000 2.408 153 C HN 0.940 nan 8.230 nan 0.000 0.542 154 I N 4.388 125.123 120.570 0.276 0.000 3.976 154 I HA 0.577 4.745 4.170 -0.003 0.000 0.337 154 I C 0.677 176.846 176.117 0.086 0.000 1.359 154 I CA 0.439 61.919 61.300 0.301 0.000 1.098 154 I CB -0.361 37.864 38.000 0.375 0.000 1.027 154 I HN 0.851 nan 8.210 nan 0.000 0.394 155 G N -0.055 108.591 108.800 -0.257 0.000 2.347 155 G HA2 0.427 4.385 3.960 -0.003 0.000 0.321 155 G HA3 0.427 4.385 3.960 -0.003 0.000 0.321 155 G C -0.445 174.102 174.900 -0.587 0.000 1.412 155 G CA -0.152 44.534 45.100 -0.690 0.000 0.990 155 G HN 1.097 nan 8.290 nan 0.000 0.637 156 G N -1.576 106.887 108.800 -0.561 0.000 3.226 156 G HA2 0.489 4.447 3.960 -0.003 0.000 0.685 156 G HA3 0.489 4.447 3.960 -0.003 0.000 0.685 156 G C 1.121 175.883 174.900 -0.229 0.000 1.207 156 G CA 0.841 45.782 45.100 -0.264 0.000 0.877 156 G HN 2.220 nan 8.290 nan 0.000 0.585 157 G N 1.008 109.821 108.800 0.022 0.000 2.442 157 G HA2 0.011 3.969 3.960 -0.003 0.000 0.219 157 G HA3 0.011 3.969 3.960 -0.003 0.000 0.219 157 G C 2.301 177.282 174.900 0.135 0.000 1.141 157 G CA 2.268 47.481 45.100 0.189 0.000 0.763 157 G HN 2.121 nan 8.290 nan 0.000 0.554 158 S N 0.014 115.738 115.700 0.040 0.000 2.428 158 S HA -0.029 4.439 4.470 -0.003 0.000 0.230 158 S C 2.236 176.849 174.600 0.022 0.000 1.014 158 S CA 1.310 59.530 58.200 0.034 0.000 0.957 158 S CB -0.194 63.009 63.200 0.005 0.000 0.784 158 S HN 0.126 nan 8.310 nan 0.000 0.499 159 V N 0.322 120.209 119.914 -0.045 0.000 2.488 159 V HA -0.045 4.074 4.120 -0.003 0.000 0.246 159 V C 2.255 178.386 176.094 0.061 0.000 1.046 159 V CA 1.304 63.566 62.300 -0.064 0.000 1.053 159 V CB -1.124 30.590 31.823 -0.181 0.000 0.679 159 V HN 0.422 nan 8.190 nan 0.000 0.458 160 Y N 1.063 121.451 120.300 0.147 0.000 2.242 160 Y HA -0.047 4.502 4.550 -0.003 0.000 0.291 160 Y C 2.589 178.582 175.900 0.155 0.000 1.137 160 Y CA 0.712 58.949 58.100 0.227 0.000 1.181 160 Y CB -1.225 37.445 38.460 0.350 0.000 0.989 160 Y HN 0.182 nan 8.280 nan 0.000 0.527 161 A N -0.092 122.887 122.820 0.264 0.000 1.940 161 A HA -0.249 4.069 4.320 -0.003 0.000 0.219 161 A C 2.231 179.885 177.584 0.116 0.000 1.176 161 A CA 1.949 54.073 52.037 0.145 0.000 0.631 161 A CB -0.666 18.398 19.000 0.107 0.000 0.814 161 A HN 0.521 nan 8.150 nan 0.000 0.446 162 E N -0.417 119.850 120.200 0.112 0.000 2.107 162 E HA -0.016 4.332 4.350 -0.003 0.000 0.191 162 E C 2.080 178.757 176.600 0.128 0.000 0.982 162 E CA 0.723 57.174 56.400 0.084 0.000 0.809 162 E CB -0.195 29.528 29.700 0.038 0.000 0.756 162 E HN 0.542 nan 8.360 nan 0.000 0.459 163 A N 0.672 123.615 122.820 0.204 0.000 2.015 163 A HA -0.080 4.239 4.320 -0.003 0.000 0.219 163 A C 1.880 179.652 177.584 0.314 0.000 1.163 163 A CA 0.800 53.059 52.037 0.369 0.000 0.646 163 A CB -0.262 19.075 19.000 0.561 0.000 0.806 163 A HN 0.281 nan 8.150 nan 0.000 0.448 164 L N -0.435 120.896 121.223 0.179 0.000 2.653 164 L HA 0.174 4.512 4.340 -0.003 0.000 0.231 164 L C 0.818 177.725 176.870 0.061 0.000 1.153 164 L CA -0.209 54.676 54.840 0.075 0.000 0.933 164 L CB -0.224 41.799 42.059 -0.060 0.000 1.175 164 L HN 0.499 nan 8.230 nan 0.000 0.473 165 R N -1.532 119.014 120.500 0.076 0.000 2.837 165 R HA 0.669 5.007 4.340 -0.003 0.000 0.271 165 R C -3.027 173.296 176.300 0.039 0.000 0.993 165 R CA -2.042 54.087 56.100 0.048 0.000 0.931 165 R CB 0.654 30.983 30.300 0.050 0.000 1.206 165 R HN -0.308 nan 8.270 nan 0.000 0.474 166 P HA 0.129 nan 4.420 nan 0.000 0.274 166 P C -1.856 175.503 177.300 0.098 0.000 1.231 166 P CA -1.213 61.922 63.100 0.058 0.000 0.790 166 P CB 0.577 32.364 31.700 0.145 0.000 0.951 167 P HA 0.007 nan 4.420 nan 0.000 0.235 167 P C 0.588 178.003 177.300 0.192 0.000 1.177 167 P CA 0.602 63.820 63.100 0.198 0.000 0.785 167 P CB -0.130 31.664 31.700 0.157 0.000 0.885 168 C N 0.021 119.410 119.300 0.149 0.000 2.413 168 C HA -0.093 4.365 4.460 -0.003 0.000 0.276 168 C C 2.848 178.050 174.990 0.354 0.000 1.248 168 C CA 0.696 59.847 59.018 0.222 0.000 1.742 168 C CB -1.782 26.043 27.740 0.141 0.000 2.017 168 C HN 0.132 nan 8.230 nan 0.000 0.481 169 V N 0.654 120.687 119.914 0.198 0.000 2.568 169 V HA -0.219 3.900 4.120 -0.003 0.000 0.253 169 V C 2.353 178.509 176.094 0.103 0.000 1.072 169 V CA 1.957 64.355 62.300 0.164 0.000 1.084 169 V CB -0.789 31.069 31.823 0.058 0.000 0.676 169 V HN 0.626 nan 8.190 nan 0.000 0.469 170 H N -0.878 118.328 119.070 0.225 0.000 2.561 170 H HA 0.069 4.623 4.556 -0.003 0.000 0.278 170 H C 1.682 177.132 175.328 0.203 0.000 1.014 170 H CA 1.145 57.297 56.048 0.172 0.000 1.211 170 H CB 0.159 30.006 29.762 0.142 0.000 1.365 170 H HN 0.408 nan 8.280 nan 0.000 0.594 171 L N 0.280 121.703 121.223 0.334 0.000 2.766 171 L HA 0.105 4.443 4.340 -0.003 0.000 0.242 171 L C 0.189 177.142 176.870 0.138 0.000 1.136 171 L CA -0.184 54.841 54.840 0.308 0.000 0.933 171 L CB 0.617 42.879 42.059 0.338 0.000 1.241 171 L HN -0.020 nan 8.230 nan 0.000 0.522 172 L N 0.748 121.966 121.223 -0.008 0.000 2.407 172 L HA 0.103 4.442 4.340 -0.003 0.000 0.282 172 L C 1.269 178.140 176.870 0.000 0.000 1.110 172 L CA 0.696 55.320 54.840 -0.360 0.000 0.863 172 L CB 0.404 42.380 42.059 -0.138 0.000 1.207 172 L HN 0.155 nan 8.230 nan 0.000 0.454 173 Q N 4.412 124.176 119.800 -0.060 0.000 2.269 173 Q HA 0.321 4.660 4.340 -0.003 0.000 0.201 173 Q C 0.208 176.262 176.000 0.090 0.000 0.946 173 Q CA 0.943 56.776 55.803 0.051 0.000 0.877 173 Q CB 0.225 29.000 28.738 0.062 0.000 0.963 173 Q HN 0.758 nan 8.270 nan 0.000 0.472 174 A N 0.098 122.960 122.820 0.070 0.000 2.599 174 A HA 0.639 4.957 4.320 -0.003 0.000 0.294 174 A C -1.519 176.021 177.584 -0.073 0.000 1.055 174 A CA -0.682 51.365 52.037 0.016 0.000 0.683 174 A CB 0.942 19.847 19.000 -0.159 0.000 1.278 174 A HN 0.110 nan 8.150 nan 0.000 0.412 175 I N 1.334 121.800 120.570 -0.172 0.000 2.418 175 I HA 0.356 4.524 4.170 -0.003 0.000 0.287 175 I C -1.517 174.499 176.117 -0.168 0.000 1.008 175 I CA -0.371 60.858 61.300 -0.120 0.000 1.104 175 I CB 1.567 39.460 38.000 -0.178 0.000 1.264 175 I HN 0.637 nan 8.210 nan 0.000 0.438 176 Y N 5.742 126.137 120.300 0.158 0.000 2.417 176 Y HA 0.463 5.012 4.550 -0.002 0.000 0.336 176 Y C 0.252 176.243 175.900 0.152 0.000 0.961 176 Y CA -0.551 57.685 58.100 0.228 0.000 1.215 176 Y CB 0.983 39.657 38.460 0.356 0.000 1.120 176 Y HN 0.451 nan 8.280 nan 0.000 0.499 177 R N 1.849 122.471 120.500 0.203 0.000 2.387 177 R HA 0.566 4.904 4.340 -0.003 0.000 0.314 177 R C -1.099 175.228 176.300 0.045 0.000 0.958 177 R CA -0.363 55.765 56.100 0.046 0.000 0.846 177 R CB 0.979 31.274 30.300 -0.008 0.000 1.147 177 R HN 0.541 nan 8.270 nan 0.000 0.447 178 T N 3.108 117.639 114.554 -0.038 0.000 2.779 178 T HA 0.294 4.642 4.350 -0.003 0.000 0.280 178 T C -0.681 173.811 174.700 -0.346 0.000 0.987 178 T CA -0.344 61.628 62.100 -0.212 0.000 0.966 178 T CB 1.654 70.446 68.868 -0.127 0.000 0.933 178 T HN 0.489 nan 8.240 nan 0.000 0.442 179 T N 4.735 118.916 114.554 -0.622 0.000 2.771 179 T HA 0.536 4.884 4.350 -0.003 0.000 0.281 179 T C -0.272 174.072 174.700 -0.593 0.000 0.982 179 T CA -0.656 61.034 62.100 -0.683 0.000 0.978 179 T CB 0.483 68.693 68.868 -1.097 0.000 0.930 179 T HN 0.330 nan 8.240 nan 0.000 0.447 180 I N 2.903 123.162 120.570 -0.517 0.000 2.406 180 I HA 0.390 4.558 4.170 -0.003 0.000 0.290 180 I C 0.401 176.257 176.117 -0.434 0.000 0.999 180 I CA -1.003 60.032 61.300 -0.443 0.000 1.124 180 I CB 1.682 39.359 38.000 -0.539 0.000 1.289 180 I HN 0.562 nan 8.210 nan 0.000 0.441 181 R N 5.149 125.498 120.500 -0.251 0.000 2.441 181 R HA 0.547 4.885 4.340 -0.003 0.000 0.300 181 R C -0.685 175.495 176.300 -0.199 0.000 1.284 181 R CA 0.034 56.021 56.100 -0.188 0.000 1.069 181 R CB -0.028 30.219 30.300 -0.088 0.000 1.087 181 R HN 0.767 nan 8.270 nan 0.000 0.519 182 A N 2.676 125.315 122.820 -0.301 0.000 2.423 182 A HA 0.476 4.794 4.320 -0.003 0.000 0.304 182 A C -0.575 176.948 177.584 -0.102 0.000 1.104 182 A CA -0.655 51.233 52.037 -0.248 0.000 0.757 182 A CB 1.344 20.005 19.000 -0.566 0.000 1.313 182 A HN 0.792 nan 8.150 nan 0.000 0.423 183 S N 1.103 116.813 115.700 0.017 0.000 2.626 183 S HA 0.035 4.503 4.470 -0.003 0.000 0.303 183 S C -0.111 174.548 174.600 0.097 0.000 1.256 183 S CA 0.215 58.454 58.200 0.065 0.000 1.069 183 S CB -0.361 62.889 63.200 0.084 0.000 0.807 183 S HN 0.583 nan 8.310 nan 0.000 0.500 184 E N 2.827 123.075 120.200 0.080 0.000 2.311 184 E HA 0.050 4.398 4.350 -0.003 0.000 0.247 184 E C 0.901 177.548 176.600 0.080 0.000 1.215 184 E CA 0.276 56.719 56.400 0.072 0.000 0.957 184 E CB -0.000 29.692 29.700 -0.014 0.000 1.020 184 E HN 0.878 nan 8.360 nan 0.000 0.461 185 S N 0.566 116.348 115.700 0.137 0.000 2.931 185 S HA 0.011 4.479 4.470 -0.003 0.000 0.251 185 S C 0.936 175.581 174.600 0.076 0.000 1.078 185 S CA -0.493 57.771 58.200 0.107 0.000 0.835 185 S CB 0.398 63.678 63.200 0.132 0.000 0.798 185 S HN 0.174 nan 8.310 nan 0.000 0.495 186 S N 1.916 117.690 115.700 0.123 0.000 3.455 186 S HA 0.234 4.703 4.470 -0.003 0.000 0.288 186 S C 0.191 174.734 174.600 -0.095 0.000 1.231 186 S CA -0.381 57.830 58.200 0.020 0.000 1.031 186 S CB -0.753 62.502 63.200 0.092 0.000 1.570 186 S HN 0.579 nan 8.310 nan 0.000 0.519 187 C N 1.877 121.132 119.300 -0.074 0.000 2.614 187 C HA 0.217 4.676 4.460 -0.003 0.000 0.299 187 C C 2.068 176.996 174.990 -0.103 0.000 1.293 187 C CA -0.304 58.698 59.018 -0.026 0.000 1.713 187 C CB -1.638 26.143 27.740 0.068 0.000 1.890 187 C HN 0.754 nan 8.230 nan 0.000 0.602 188 S N 0.494 116.036 115.700 -0.262 0.000 2.583 188 S HA 0.132 4.600 4.470 -0.003 0.000 0.203 188 S C 0.599 175.009 174.600 -0.316 0.000 0.952 188 S CA 0.410 58.503 58.200 -0.179 0.000 0.887 188 S CB -0.043 63.100 63.200 -0.096 0.000 0.857 188 S HN 0.316 nan 8.310 nan 0.000 0.611 189 V N 2.668 122.376 119.914 -0.344 0.000 2.383 189 V HA 0.496 4.614 4.120 -0.003 0.000 0.275 189 V C -1.153 174.713 176.094 -0.380 0.000 1.036 189 V CA -0.447 61.720 62.300 -0.221 0.000 0.889 189 V CB -0.078 31.729 31.823 -0.028 0.000 0.985 189 V HN 0.265 nan 8.190 nan 0.000 0.459 190 F N 4.205 124.227 119.950 0.121 0.000 2.427 190 F HA 0.517 5.042 4.527 -0.002 0.000 0.346 190 F C -0.169 175.713 175.800 0.136 0.000 1.120 190 F CA -0.798 57.280 58.000 0.130 0.000 1.033 190 F CB 1.481 40.533 39.000 0.087 0.000 1.126 190 F HN 0.480 nan 8.300 nan 0.000 0.462 191 F N 4.733 124.771 119.950 0.147 0.000 2.444 191 F HA 0.532 5.057 4.527 -0.003 0.000 0.360 191 F C -0.158 175.661 175.800 0.032 0.000 1.106 191 F CA -0.347 57.671 58.000 0.030 0.000 1.170 191 F CB 0.233 39.180 39.000 -0.088 0.000 1.113 191 F HN 0.404 nan 8.300 nan 0.000 0.521 192 R N 4.843 125.035 120.500 -0.513 0.000 2.502 192 R HA 0.473 4.811 4.340 -0.003 0.000 0.300 192 R C -1.468 174.506 176.300 -0.543 0.000 0.984 192 R CA -0.988 54.890 56.100 -0.371 0.000 0.882 192 R CB 2.117 32.334 30.300 -0.138 0.000 1.180 192 R HN 0.423 nan 8.270 nan 0.000 0.444 193 V N 4.950 124.597 119.914 -0.445 0.000 2.488 193 V HA 0.164 4.282 4.120 -0.003 0.000 0.277 193 V C -1.862 174.102 176.094 -0.216 0.000 1.046 193 V CA -1.585 60.453 62.300 -0.435 0.000 0.986 193 V CB 0.846 32.455 31.823 -0.357 0.000 0.989 193 V HN 0.636 nan 8.190 nan 0.000 0.475 194 P HA -0.001 nan 4.420 nan 0.000 0.258 194 P C -0.014 177.349 177.300 0.106 0.000 1.172 194 P CA 0.307 63.418 63.100 0.018 0.000 0.762 194 P CB 0.350 32.121 31.700 0.118 0.000 0.764 195 E N 2.588 122.825 120.200 0.062 0.000 2.373 195 E HA 0.113 4.461 4.350 -0.003 0.000 0.267 195 E C -0.106 176.547 176.600 0.087 0.000 1.032 195 E CA -0.457 55.985 56.400 0.070 0.000 0.889 195 E CB 0.500 30.220 29.700 0.034 0.000 0.984 195 E HN 0.316 nan 8.360 nan 0.000 0.425 196 S N 2.664 118.415 115.700 0.085 0.000 2.546 196 S HA 0.255 4.723 4.470 -0.003 0.000 0.290 196 S C 0.978 175.600 174.600 0.038 0.000 1.290 196 S CA 0.881 59.117 58.200 0.061 0.000 1.069 196 S CB 0.020 63.248 63.200 0.046 0.000 0.846 196 S HN 0.881 nan 8.310 nan 0.000 0.495 197 G N 3.110 111.928 108.800 0.031 0.000 2.199 197 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.254 197 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.254 197 G C 0.287 175.203 174.900 0.027 0.000 0.982 197 G CA 0.528 45.642 45.100 0.023 0.000 0.632 197 G HN 1.467 nan 8.290 nan 0.000 0.529 198 T N -1.857 112.718 114.554 0.035 0.000 2.913 198 T HA 0.640 4.989 4.350 -0.003 0.000 0.287 198 T C 1.121 175.844 174.700 0.039 0.000 1.008 198 T CA 0.454 62.574 62.100 0.033 0.000 1.067 198 T CB 1.959 70.846 68.868 0.032 0.000 0.996 198 T HN 0.251 nan 8.240 nan 0.000 0.513 199 E N 1.207 121.428 120.200 0.034 0.000 2.058 199 E HA -0.174 4.174 4.350 -0.003 0.000 0.194 199 E C 2.451 179.079 176.600 0.047 0.000 0.997 199 E CA 1.295 57.719 56.400 0.039 0.000 0.801 199 E CB -0.462 29.258 29.700 0.033 0.000 0.746 199 E HN 0.855 nan 8.360 nan 0.000 0.450 200 A N 1.326 124.171 122.820 0.042 0.000 2.024 200 A HA -0.156 4.162 4.320 -0.003 0.000 0.220 200 A C 2.320 179.941 177.584 0.062 0.000 1.164 200 A CA 1.663 53.726 52.037 0.043 0.000 0.643 200 A CB -0.526 18.491 19.000 0.028 0.000 0.806 200 A HN 0.301 nan 8.150 nan 0.000 0.451 201 A N -1.338 121.528 122.820 0.077 0.000 2.119 201 A HA 0.390 4.709 4.320 -0.003 0.000 0.217 201 A C 1.637 179.280 177.584 0.097 0.000 1.153 201 A CA 1.272 53.379 52.037 0.116 0.000 0.692 201 A CB -0.936 18.133 19.000 0.115 0.000 0.799 201 A HN 2.055 nan 8.150 nan 0.000 0.458 202 A N -2.333 120.538 122.820 0.085 0.000 2.704 202 A HA 0.146 4.464 4.320 -0.003 0.000 0.299 202 A C 1.945 179.613 177.584 0.140 0.000 1.507 202 A CA 1.465 53.571 52.037 0.114 0.000 0.776 202 A CB -1.961 17.110 19.000 0.118 0.000 1.027 202 A HN 2.531 nan 8.150 nan 0.000 0.475 203 G N -2.502 106.346 108.800 0.080 0.000 2.205 203 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.261 203 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.261 203 G C 0.210 175.111 174.900 0.002 0.000 0.980 203 G CA 0.455 45.586 45.100 0.051 0.000 0.632 203 G HN 1.464 nan 8.290 nan 0.000 0.533 204 I N 1.083 121.639 120.570 -0.024 0.000 2.396 204 I HA 0.385 4.553 4.170 -0.003 0.000 0.292 204 I C 0.161 176.140 176.117 -0.230 0.000 0.999 204 I CA -0.391 60.789 61.300 -0.199 0.000 1.310 204 I CB 1.297 39.093 38.000 -0.339 0.000 1.404 204 I HN 0.078 nan 8.210 nan 0.000 0.496 205 E N 5.596 125.615 120.200 -0.302 0.000 2.121 205 E HA 0.191 4.539 4.350 -0.003 0.000 0.255 205 E C -1.521 174.945 176.600 -0.223 0.000 0.906 205 E CA -0.508 55.789 56.400 -0.171 0.000 0.745 205 E CB 0.756 30.396 29.700 -0.100 0.000 1.155 205 E HN 0.376 nan 8.360 nan 0.000 0.424 206 W N 3.126 124.422 121.300 -0.007 0.000 2.216 206 W HA 0.092 4.750 4.660 -0.004 0.000 0.326 206 W C 0.726 177.243 176.519 -0.003 0.000 1.319 206 W CA -0.091 57.249 57.345 -0.008 0.000 1.213 206 W CB 0.593 30.047 29.460 -0.010 0.000 1.171 206 W HN 0.397 nan 8.180 nan 0.000 0.557 207 Q N 1.872 121.814 119.800 0.238 0.000 2.416 207 Q HA 0.574 4.912 4.340 -0.003 0.000 0.281 207 Q C -0.916 175.169 176.000 0.143 0.000 1.067 207 Q CA -1.370 54.518 55.803 0.143 0.000 0.809 207 Q CB 1.696 30.476 28.738 0.068 0.000 1.418 207 Q HN 0.455 nan 8.270 nan 0.000 0.411 208 R N 0.989 121.552 120.500 0.105 0.000 2.298 208 R HA 0.050 4.388 4.340 -0.003 0.000 0.310 208 R C 0.608 176.958 176.300 0.084 0.000 1.068 208 R CA 0.107 56.263 56.100 0.093 0.000 0.957 208 R CB 0.826 31.172 30.300 0.077 0.000 1.003 208 R HN 0.842 nan 8.270 nan 0.000 0.454 209 E N 1.684 121.936 120.200 0.087 0.000 2.140 209 E HA -0.048 4.300 4.350 -0.003 0.000 0.191 209 E C -0.179 176.480 176.600 0.098 0.000 0.973 209 E CA 0.909 57.369 56.400 0.100 0.000 0.829 209 E CB 0.545 30.306 29.700 0.101 0.000 0.781 209 E HN 0.680 nan 8.360 nan 0.000 0.466 210 T N -1.632 112.977 114.554 0.091 0.000 2.868 210 T HA 0.603 4.951 4.350 -0.003 0.000 0.306 210 T C -0.716 174.041 174.700 0.095 0.000 1.224 210 T CA -0.899 61.255 62.100 0.090 0.000 1.012 210 T CB 1.923 70.852 68.868 0.101 0.000 1.221 210 T HN 0.126 nan 8.240 nan 0.000 0.499 211 I N 1.748 122.368 120.570 0.083 0.000 2.685 211 I HA 0.509 4.677 4.170 -0.003 0.000 0.289 211 I C -0.181 175.980 176.117 0.073 0.000 1.292 211 I CA -0.471 60.884 61.300 0.092 0.000 1.050 211 I CB 2.048 40.067 38.000 0.031 0.000 1.301 211 I HN 1.112 nan 8.210 nan 0.000 0.425 212 S N 5.133 120.911 115.700 0.130 0.000 2.655 212 S HA 0.454 4.923 4.470 -0.003 0.000 0.265 212 S C 0.054 174.662 174.600 0.013 0.000 1.240 212 S CA -0.536 57.726 58.200 0.104 0.000 0.986 212 S CB 1.150 64.485 63.200 0.225 0.000 0.985 212 S HN 0.722 nan 8.310 nan 0.000 0.562 213 E N 0.215 120.409 120.200 -0.010 0.000 2.376 213 E HA 0.127 4.475 4.350 -0.003 0.000 0.254 213 E C -0.146 176.399 176.600 -0.092 0.000 1.213 213 E CA -0.366 55.996 56.400 -0.064 0.000 0.945 213 E CB 0.407 30.078 29.700 -0.049 0.000 1.057 213 E HN 0.745 nan 8.360 nan 0.000 0.479 214 E N 1.487 121.614 120.200 -0.122 0.000 2.299 214 E HA 0.095 4.443 4.350 -0.003 0.000 0.272 214 E C -1.013 175.473 176.600 -0.190 0.000 1.043 214 E CA -0.106 56.214 56.400 -0.133 0.000 0.895 214 E CB 0.332 29.967 29.700 -0.109 0.000 1.011 214 E HN 0.250 nan 8.360 nan 0.000 0.432 215 L N 3.355 124.349 121.223 -0.381 0.000 2.334 215 L HA 0.442 4.780 4.340 -0.003 0.000 0.272 215 L C -0.051 176.557 176.870 -0.435 0.000 1.020 215 L CA -0.887 53.661 54.840 -0.486 0.000 0.812 215 L CB 2.151 43.728 42.059 -0.804 0.000 1.264 215 L HN 0.484 nan 8.230 nan 0.000 0.439 216 T N 0.451 114.916 114.554 -0.149 0.000 2.779 216 T HA 0.218 4.567 4.350 -0.003 0.000 0.280 216 T C -0.082 174.747 174.700 0.215 0.000 0.987 216 T CA -0.357 61.763 62.100 0.034 0.000 0.966 216 T CB 1.590 70.471 68.868 0.022 0.000 0.933 216 T HN 0.576 nan 8.240 nan 0.000 0.442 217 S N 1.715 117.614 115.700 0.332 0.000 2.579 217 S HA 0.410 4.879 4.470 -0.003 0.000 0.275 217 S C 1.110 175.792 174.600 0.137 0.000 1.345 217 S CA -0.398 57.964 58.200 0.271 0.000 1.031 217 S CB 0.314 63.593 63.200 0.131 0.000 0.892 217 S HN 0.831 nan 8.310 nan 0.000 0.529 218 A N 3.122 126.004 122.820 0.104 0.000 2.462 218 A HA 0.216 4.535 4.320 -0.003 0.000 0.261 218 A C 1.171 178.784 177.584 0.048 0.000 1.323 218 A CA -0.008 52.072 52.037 0.070 0.000 0.913 218 A CB -1.063 17.978 19.000 0.068 0.000 1.028 218 A HN 0.977 nan 8.150 nan 0.000 0.511 219 N N -1.227 117.498 118.700 0.043 0.000 2.461 219 N HA 0.227 4.965 4.740 -0.003 0.000 0.188 219 N C 1.138 176.665 175.510 0.028 0.000 1.134 219 N CA 0.627 53.694 53.050 0.029 0.000 0.878 219 N CB 0.080 38.578 38.487 0.019 0.000 0.972 219 N HN 0.445 nan 8.380 nan 0.000 0.456 220 G N 1.048 109.868 108.800 0.032 0.000 2.225 220 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.254 220 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.254 220 G C 0.598 175.514 174.900 0.027 0.000 0.988 220 G CA 0.224 45.340 45.100 0.027 0.000 0.625 220 G HN 0.485 nan 8.290 nan 0.000 0.527 221 N N 1.134 119.852 118.700 0.031 0.000 2.205 221 N HA 0.157 4.895 4.740 -0.003 0.000 0.201 221 N C 0.505 176.035 175.510 0.034 0.000 1.128 221 N CA 0.648 53.716 53.050 0.030 0.000 0.867 221 N CB 0.177 38.683 38.487 0.031 0.000 0.996 221 N HN 0.687 nan 8.380 nan 0.000 0.503 222 E N 0.636 120.861 120.200 0.042 0.000 2.360 222 E HA -0.150 4.198 4.350 -0.003 0.000 0.238 222 E C -0.786 175.849 176.600 0.059 0.000 1.186 222 E CA 0.368 56.799 56.400 0.051 0.000 0.719 222 E CB -2.022 27.698 29.700 0.034 0.000 1.236 222 E HN 0.217 nan 8.360 nan 0.000 0.386 223 T N 1.736 116.334 114.554 0.072 0.000 2.908 223 T HA 0.046 4.395 4.350 -0.003 0.000 0.301 223 T C 0.538 175.321 174.700 0.139 0.000 1.019 223 T CA -0.034 62.111 62.100 0.076 0.000 1.152 223 T CB 0.672 69.574 68.868 0.057 0.000 0.966 223 T HN 0.005 nan 8.240 nan 0.000 0.540 224 K N 3.157 123.601 120.400 0.073 0.000 2.205 224 K HA 0.430 4.748 4.320 -0.003 0.000 0.279 224 K C -0.354 176.292 176.600 0.077 0.000 1.027 224 K CA -0.393 55.917 56.287 0.039 0.000 0.932 224 K CB 0.991 33.487 32.500 -0.006 0.000 1.032 224 K HN 0.833 nan 8.250 nan 0.000 0.466 225 Y N -0.144 120.090 120.300 -0.110 0.000 2.641 225 Y HA 0.592 5.140 4.550 -0.003 0.000 0.333 225 Y C -1.446 174.340 175.900 -0.190 0.000 1.174 225 Y CA -1.631 56.321 58.100 -0.248 0.000 1.057 225 Y CB 0.971 39.230 38.460 -0.333 0.000 1.322 225 Y HN 0.592 nan 8.280 nan 0.000 0.457 226 Y N -0.306 119.786 120.300 -0.347 0.000 2.638 226 Y HA 0.841 5.390 4.550 -0.003 0.000 0.335 226 Y C -2.248 173.414 175.900 -0.397 0.000 1.155 226 Y CA -2.551 55.321 58.100 -0.381 0.000 1.046 226 Y CB 1.207 39.538 38.460 -0.214 0.000 1.303 226 Y HN 0.595 nan 8.280 nan 0.000 0.460 227 F N 0.755 120.785 119.950 0.134 0.000 2.523 227 F HA 0.721 5.246 4.527 -0.003 0.000 0.329 227 F C -0.300 175.572 175.800 0.122 0.000 1.061 227 F CA -0.768 57.234 58.000 0.004 0.000 0.967 227 F CB 2.124 41.004 39.000 -0.200 0.000 1.218 227 F HN 0.514 nan 8.300 nan 0.000 0.480 228 E N 0.820 121.199 120.200 0.298 0.000 2.343 228 E HA 0.283 4.632 4.350 -0.003 0.000 0.278 228 E C -1.500 175.205 176.600 0.175 0.000 0.910 228 E CA -1.166 55.365 56.400 0.218 0.000 0.757 228 E CB 3.056 32.876 29.700 0.199 0.000 1.218 228 E HN 0.383 nan 8.360 nan 0.000 0.435 229 K N 3.855 124.321 120.400 0.109 0.000 2.502 229 K HA 0.440 4.758 4.320 -0.003 0.000 0.254 229 K C -1.399 175.195 176.600 -0.011 0.000 0.947 229 K CA -0.442 55.831 56.287 -0.024 0.000 0.834 229 K CB 0.788 33.278 32.500 -0.018 0.000 1.112 229 K HN 0.451 nan 8.250 nan 0.000 0.427 230 L N 6.226 127.430 121.223 -0.031 0.000 2.325 230 L HA 0.620 4.959 4.340 -0.003 0.000 0.278 230 L C -0.021 176.968 176.870 0.198 0.000 1.023 230 L CA -1.081 53.823 54.840 0.107 0.000 0.811 230 L CB 1.367 43.492 42.059 0.110 0.000 1.249 230 L HN 0.585 nan 8.230 nan 0.000 0.431 231 I N -0.013 120.725 120.570 0.281 0.000 2.769 231 I HA 0.578 4.746 4.170 -0.003 0.000 0.298 231 I C -2.736 173.403 176.117 0.037 0.000 1.128 231 I CA -2.485 58.939 61.300 0.206 0.000 1.031 231 I CB 2.525 40.561 38.000 0.061 0.000 1.235 231 I HN 0.287 nan 8.210 nan 0.000 0.423 232 P HA 0.141 nan 4.420 nan 0.000 0.282 232 P C -0.640 176.447 177.300 -0.356 0.000 1.274 232 P CA -0.218 62.439 63.100 -0.739 0.000 0.770 232 P CB 0.893 32.083 31.700 -0.850 0.000 0.867 233 R N 4.087 124.415 120.500 -0.287 0.000 2.504 233 R HA -0.068 4.270 4.340 -0.003 0.000 0.291 233 R C 0.210 176.399 176.300 -0.185 0.000 0.974 233 R CA 0.358 56.354 56.100 -0.173 0.000 1.077 233 R CB -0.442 29.782 30.300 -0.126 0.000 0.926 233 R HN 0.489 nan 8.270 nan 0.000 0.407 234 N N 3.683 122.279 118.700 -0.173 0.000 2.949 234 N HA 0.049 4.787 4.740 -0.003 0.000 0.243 234 N C 0.514 175.934 175.510 -0.149 0.000 1.113 234 N CA -0.674 52.238 53.050 -0.229 0.000 0.980 234 N CB 0.434 38.702 38.487 -0.365 0.000 1.256 234 N HN 0.489 nan 8.380 nan 0.000 0.508 235 R N 1.280 121.717 120.500 -0.105 0.000 2.159 235 R HA -0.159 4.179 4.340 -0.003 0.000 0.237 235 R C 0.998 177.278 176.300 -0.033 0.000 1.131 235 R CA 1.210 57.273 56.100 -0.062 0.000 0.982 235 R CB -0.120 30.144 30.300 -0.061 0.000 0.868 235 R HN 0.695 nan 8.270 nan 0.000 0.453 236 E N 0.324 120.519 120.200 -0.008 0.000 2.046 236 E HA -0.180 4.169 4.350 -0.003 0.000 0.190 236 E C 1.884 178.642 176.600 0.263 0.000 0.982 236 E CA 0.883 57.338 56.400 0.091 0.000 0.800 236 E CB -0.030 29.874 29.700 0.340 0.000 0.756 236 E HN 0.410 nan 8.360 nan 0.000 0.449 237 E N 1.092 121.425 120.200 0.223 0.000 2.204 237 E HA -0.192 4.156 4.350 -0.003 0.000 0.194 237 E C 1.648 178.395 176.600 0.245 0.000 0.989 237 E CA 0.746 57.335 56.400 0.316 0.000 0.824 237 E CB 0.152 29.926 29.700 0.124 0.000 0.756 237 E HN 0.216 nan 8.360 nan 0.000 0.477 238 E N 0.178 120.446 120.200 0.113 0.000 2.204 238 E HA -0.220 4.128 4.350 -0.003 0.000 0.195 238 E C 2.102 178.749 176.600 0.080 0.000 0.990 238 E CA 0.988 57.435 56.400 0.078 0.000 0.821 238 E CB 0.051 29.760 29.700 0.015 0.000 0.750 238 E HN 0.393 nan 8.360 nan 0.000 0.477 239 Q N -0.321 119.526 119.800 0.078 0.000 2.061 239 Q HA -0.232 4.106 4.340 -0.003 0.000 0.204 239 Q C 1.967 178.023 176.000 0.093 0.000 0.984 239 Q CA 1.782 57.605 55.803 0.034 0.000 0.846 239 Q CB -0.328 28.387 28.738 -0.040 0.000 0.902 239 Q HN 0.405 nan 8.270 nan 0.000 0.421 240 Y N 1.238 121.597 120.300 0.097 0.000 2.145 240 Y HA -0.214 4.334 4.550 -0.003 0.000 0.286 240 Y C 1.814 177.755 175.900 0.069 0.000 1.145 240 Y CA 1.413 59.585 58.100 0.121 0.000 1.148 240 Y CB -0.165 38.427 38.460 0.221 0.000 0.981 240 Y HN -0.001 nan 8.280 nan 0.000 0.507 241 L N -0.806 120.496 121.223 0.132 0.000 2.083 241 L HA -0.224 4.114 4.340 -0.003 0.000 0.209 241 L C 2.512 179.334 176.870 -0.080 0.000 1.083 241 L CA 1.481 56.322 54.840 0.002 0.000 0.752 241 L CB -0.730 41.389 42.059 0.099 0.000 0.899 241 L HN 0.173 nan 8.230 nan 0.000 0.433 242 S N 0.034 115.706 115.700 -0.047 0.000 2.383 242 S HA -0.146 4.322 4.470 -0.003 0.000 0.227 242 S C 1.817 176.362 174.600 -0.092 0.000 1.026 242 S CA 1.054 59.219 58.200 -0.058 0.000 0.981 242 S CB -0.211 62.965 63.200 -0.040 0.000 0.818 242 S HN 0.235 nan 8.310 nan 0.000 0.472 243 L N 1.752 122.898 121.223 -0.128 0.000 2.056 243 L HA 0.033 4.372 4.340 -0.003 0.000 0.207 243 L C 2.147 178.908 176.870 -0.182 0.000 1.078 243 L CA 1.501 56.252 54.840 -0.149 0.000 0.749 243 L CB -0.732 41.229 42.059 -0.163 0.000 0.901 243 L HN 0.110 nan 8.230 nan 0.000 0.433 244 V N -0.066 119.680 119.914 -0.279 0.000 2.343 244 V HA -0.307 3.812 4.120 -0.003 0.000 0.247 244 V C 2.320 178.336 176.094 -0.130 0.000 1.051 244 V CA 2.002 64.154 62.300 -0.247 0.000 1.036 244 V CB -0.781 30.838 31.823 -0.341 0.000 0.654 244 V HN 0.547 nan 8.190 nan 0.000 0.451 245 D N -0.129 120.205 120.400 -0.110 0.000 2.117 245 D HA -0.198 4.440 4.640 -0.003 0.000 0.198 245 D C 2.370 178.636 176.300 -0.056 0.000 0.982 245 D CA 1.339 55.300 54.000 -0.066 0.000 0.828 245 D CB -0.144 40.624 40.800 -0.053 0.000 0.967 245 D HN 0.250 nan 8.370 nan 0.000 0.464 246 R N -0.233 120.228 120.500 -0.064 0.000 2.092 246 R HA -0.024 4.314 4.340 -0.003 0.000 0.231 246 R C 2.394 178.665 176.300 -0.049 0.000 1.119 246 R CA 0.887 56.956 56.100 -0.052 0.000 0.970 246 R CB -0.213 30.054 30.300 -0.055 0.000 0.864 246 R HN 0.277 nan 8.270 nan 0.000 0.440 247 I N 0.432 120.966 120.570 -0.061 0.000 2.179 247 I HA -0.310 3.858 4.170 -0.003 0.000 0.242 247 I C 2.153 178.247 176.117 -0.039 0.000 1.088 247 I CA 1.372 62.641 61.300 -0.051 0.000 1.357 247 I CB -0.163 37.798 38.000 -0.065 0.000 1.051 247 I HN 0.222 nan 8.210 nan 0.000 0.409 248 I N 0.245 120.793 120.570 -0.037 0.000 2.252 248 I HA -0.268 3.901 4.170 -0.003 0.000 0.245 248 I C 2.645 178.750 176.117 -0.020 0.000 1.102 248 I CA 1.407 62.694 61.300 -0.023 0.000 1.385 248 I CB -0.355 37.636 38.000 -0.014 0.000 1.064 248 I HN 0.168 nan 8.210 nan 0.000 0.414 249 R N 0.427 120.913 120.500 -0.023 0.000 2.093 249 R HA -0.060 4.278 4.340 -0.003 0.000 0.224 249 R C 1.468 177.757 176.300 -0.018 0.000 1.101 249 R CA 1.095 57.184 56.100 -0.019 0.000 0.979 249 R CB 0.028 30.316 30.300 -0.020 0.000 0.877 249 R HN 0.404 nan 8.270 nan 0.000 0.441 250 E N -0.674 119.513 120.200 -0.022 0.000 2.572 250 E HA 0.131 4.480 4.350 -0.003 0.000 0.220 250 E C 0.313 176.901 176.600 -0.020 0.000 0.945 250 E CA -0.293 56.096 56.400 -0.019 0.000 1.070 250 E CB 1.165 30.854 29.700 -0.019 0.000 1.090 250 E HN 0.216 nan 8.360 nan 0.000 0.506 251 G N 1.721 110.506 108.800 -0.024 0.000 2.484 251 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.235 251 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.235 251 G C 0.028 174.911 174.900 -0.029 0.000 1.282 251 G CA -0.373 44.711 45.100 -0.025 0.000 0.857 251 G HN 0.053 nan 8.290 nan 0.000 0.571 252 N N 0.142 118.824 118.700 -0.030 0.000 2.497 252 N HA 0.118 4.856 4.740 -0.003 0.000 0.271 252 N C 0.115 175.587 175.510 -0.064 0.000 1.142 252 N CA -0.242 52.786 53.050 -0.038 0.000 0.965 252 N CB 1.902 40.368 38.487 -0.035 0.000 1.077 252 N HN 0.139 nan 8.380 nan 0.000 0.462 253 V N 2.928 122.802 119.914 -0.066 0.000 2.583 253 V HA 0.249 4.367 4.120 -0.003 0.000 0.287 253 V C 0.454 176.468 176.094 -0.133 0.000 1.051 253 V CA -0.039 62.194 62.300 -0.112 0.000 1.010 253 V CB 0.556 32.335 31.823 -0.074 0.000 0.988 253 V HN 0.560 nan 8.190 nan 0.000 0.478 254 K N 3.151 123.408 120.400 -0.239 0.000 2.527 254 K HA 0.577 4.895 4.320 -0.003 0.000 0.260 254 K C -1.448 174.936 176.600 -0.360 0.000 0.937 254 K CA -0.938 55.228 56.287 -0.202 0.000 0.826 254 K CB 2.379 34.786 32.500 -0.154 0.000 1.359 254 K HN 0.669 nan 8.250 nan 0.000 0.434 255 H N 0.939 119.982 119.070 -0.044 0.000 2.589 255 H HA 0.191 4.745 4.556 -0.003 0.000 0.351 255 H C -0.627 174.687 175.328 -0.024 0.000 1.074 255 H CA -0.625 55.405 56.048 -0.030 0.000 1.203 255 H CB 1.874 31.627 29.762 -0.016 0.000 1.558 255 H HN 0.608 nan 8.280 nan 0.000 0.522 256 D N 1.020 121.479 120.400 0.099 0.000 2.349 256 D HA -0.031 4.607 4.640 -0.003 0.000 0.239 256 D C 1.621 177.962 176.300 0.068 0.000 1.315 256 D CA -0.076 53.962 54.000 0.064 0.000 0.937 256 D CB 1.073 41.916 40.800 0.070 0.000 1.133 256 D HN 0.654 nan 8.370 nan 0.000 0.489 257 R N -0.942 119.589 120.500 0.051 0.000 2.200 257 R HA 0.006 4.344 4.340 -0.003 0.000 0.208 257 R C 1.433 177.758 176.300 0.042 0.000 1.033 257 R CA 0.777 56.902 56.100 0.041 0.000 1.000 257 R CB -0.421 29.901 30.300 0.037 0.000 0.906 257 R HN 0.165 nan 8.270 nan 0.000 0.462 258 T N -0.055 114.530 114.554 0.053 0.000 3.088 258 T HA 0.158 4.506 4.350 -0.003 0.000 0.259 258 T C 1.199 175.929 174.700 0.051 0.000 1.122 258 T CA 0.940 63.069 62.100 0.049 0.000 1.095 258 T CB 0.429 69.330 68.868 0.056 0.000 0.930 258 T HN 0.664 nan 8.240 nan 0.000 0.508 259 G N 1.064 109.905 108.800 0.069 0.000 2.159 259 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.227 259 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.227 259 G C 0.133 175.133 174.900 0.167 0.000 0.986 259 G CA -0.225 44.922 45.100 0.078 0.000 0.651 259 G HN 0.487 nan 8.290 nan 0.000 0.523 260 V N 1.631 121.636 119.914 0.152 0.000 2.427 260 V HA 0.581 4.700 4.120 -0.003 0.000 0.268 260 V C 1.331 177.508 176.094 0.138 0.000 1.046 260 V CA 0.321 62.719 62.300 0.163 0.000 0.970 260 V CB 0.948 32.862 31.823 0.151 0.000 1.001 260 V HN 0.677 nan 8.190 nan 0.000 0.476 261 G N 3.843 112.707 108.800 0.107 0.000 2.476 261 G HA2 0.682 4.640 3.960 -0.003 0.000 0.286 261 G HA3 0.682 4.640 3.960 -0.003 0.000 0.286 261 G C -0.115 174.637 174.900 -0.247 0.000 1.177 261 G CA 0.043 44.974 45.100 -0.282 0.000 0.870 261 G HN 0.836 nan 8.290 nan 0.000 0.528 262 T N -1.778 112.558 114.554 -0.363 0.000 2.868 262 T HA 0.653 5.002 4.350 -0.003 0.000 0.306 262 T C -0.805 173.751 174.700 -0.240 0.000 1.224 262 T CA -0.862 61.032 62.100 -0.342 0.000 1.012 262 T CB 1.548 70.114 68.868 -0.503 0.000 1.221 262 T HN 0.370 nan 8.240 nan 0.000 0.499 263 L N 2.283 123.413 121.223 -0.155 0.000 2.341 263 L HA 0.791 5.129 4.340 -0.003 0.000 0.278 263 L C -0.037 176.802 176.870 -0.051 0.000 1.005 263 L CA -0.720 54.064 54.840 -0.093 0.000 0.818 263 L CB 1.980 44.002 42.059 -0.061 0.000 1.259 263 L HN 1.107 nan 8.230 nan 0.000 0.418 264 S N 2.535 118.213 115.700 -0.036 0.000 2.607 264 S HA 0.881 5.349 4.470 -0.003 0.000 0.273 264 S C -0.924 173.686 174.600 0.016 0.000 1.148 264 S CA -0.796 57.410 58.200 0.009 0.000 0.833 264 S CB 2.399 65.621 63.200 0.037 0.000 1.130 264 S HN 0.465 nan 8.310 nan 0.000 0.470 265 I N -1.840 118.755 120.570 0.040 0.000 3.074 265 I HA 0.896 5.064 4.170 -0.003 0.000 0.310 265 I C -1.434 174.767 176.117 0.139 0.000 1.153 265 I CA -1.181 60.154 61.300 0.057 0.000 0.993 265 I CB 1.517 39.520 38.000 0.005 0.000 1.237 265 I HN 0.687 nan 8.210 nan 0.000 0.443 266 F N 2.847 122.772 119.950 -0.041 0.000 2.493 266 F HA 0.799 5.324 4.527 -0.003 0.000 0.329 266 F C 0.393 176.164 175.800 -0.049 0.000 1.126 266 F CA -0.180 57.796 58.000 -0.040 0.000 0.937 266 F CB 1.395 40.379 39.000 -0.026 0.000 1.146 266 F HN 1.100 nan 8.300 nan 0.000 0.442 267 G N 4.177 112.568 108.800 -0.681 0.000 3.421 267 G HA2 0.483 4.441 3.960 -0.003 0.000 0.656 267 G HA3 0.483 4.441 3.960 -0.003 0.000 0.656 267 G C -1.183 173.533 174.900 -0.306 0.000 1.007 267 G CA -0.268 44.482 45.100 -0.584 0.000 0.811 267 G HN 1.644 nan 8.290 nan 0.000 0.433 268 A N 2.325 124.971 122.820 -0.290 0.000 2.602 268 A HA 1.000 5.319 4.320 -0.003 0.000 0.290 268 A C -0.440 177.015 177.584 -0.216 0.000 1.114 268 A CA 0.121 52.029 52.037 -0.214 0.000 0.683 268 A CB 2.058 20.942 19.000 -0.192 0.000 1.281 268 A HN 1.595 nan 8.150 nan 0.000 0.416 269 Q N 0.078 119.776 119.800 -0.170 0.000 2.353 269 Q HA 0.735 5.073 4.340 -0.003 0.000 0.275 269 Q C -1.803 174.118 176.000 -0.131 0.000 1.029 269 Q CA -0.391 55.323 55.803 -0.148 0.000 0.848 269 Q CB 1.889 30.553 28.738 -0.124 0.000 1.390 269 Q HN 0.818 nan 8.270 nan 0.000 0.401 270 M N 1.899 121.432 119.600 -0.111 0.000 2.593 270 M HA 0.614 5.093 4.480 -0.003 0.000 0.290 270 M C -1.070 175.086 176.300 -0.241 0.000 1.244 270 M CA -0.790 54.397 55.300 -0.189 0.000 0.857 270 M CB 2.981 35.501 32.600 -0.133 0.000 1.738 270 M HN 0.522 nan 8.290 nan 0.000 0.461 271 R N 1.057 121.269 120.500 -0.479 0.000 2.686 271 R HA 0.788 5.127 4.340 -0.003 0.000 0.283 271 R C -2.229 173.696 176.300 -0.624 0.000 0.978 271 R CA -0.359 55.529 56.100 -0.354 0.000 0.897 271 R CB 1.721 31.909 30.300 -0.187 0.000 1.192 271 R HN 0.604 nan 8.270 nan 0.000 0.457 272 F N 0.819 120.793 119.950 0.039 0.000 2.569 272 F HA 0.339 4.865 4.527 -0.002 0.000 0.312 272 F C 0.200 176.014 175.800 0.022 0.000 1.109 272 F CA -0.699 57.328 58.000 0.045 0.000 0.919 272 F CB 2.393 41.392 39.000 -0.001 0.000 1.211 272 F HN 0.340 nan 8.300 nan 0.000 0.446 273 S N 1.936 117.760 115.700 0.208 0.000 2.565 273 S HA 0.477 4.946 4.470 -0.003 0.000 0.274 273 S C 0.113 174.768 174.600 0.090 0.000 1.309 273 S CA -0.332 57.942 58.200 0.122 0.000 1.043 273 S CB 0.580 63.838 63.200 0.097 0.000 0.939 273 S HN 0.574 nan 8.310 nan 0.000 0.504 274 L N 4.077 125.340 121.223 0.067 0.000 2.906 274 L HA 0.388 4.727 4.340 -0.003 0.000 0.255 274 L C 0.984 177.885 176.870 0.050 0.000 1.166 274 L CA 0.327 55.190 54.840 0.038 0.000 0.977 274 L CB -0.364 41.726 42.059 0.051 0.000 1.313 274 L HN 0.608 nan 8.230 nan 0.000 0.549 275 R N 0.686 121.221 120.500 0.059 0.000 2.679 275 R HA 0.061 4.400 4.340 -0.003 0.000 0.268 275 R C 0.207 176.559 176.300 0.088 0.000 1.044 275 R CA 0.017 56.155 56.100 0.064 0.000 1.105 275 R CB -0.200 30.131 30.300 0.052 0.000 0.989 275 R HN 0.261 nan 8.270 nan 0.000 0.447 276 N N 2.551 121.307 118.700 0.093 0.000 2.705 276 N HA -0.284 4.454 4.740 -0.003 0.000 0.255 276 N C -0.689 174.943 175.510 0.203 0.000 1.008 276 N CA 0.489 53.616 53.050 0.128 0.000 0.742 276 N CB -0.821 37.745 38.487 0.132 0.000 0.906 276 N HN 0.830 nan 8.380 nan 0.000 0.541 277 N N -2.301 116.499 118.700 0.166 0.000 2.936 277 N HA -0.197 4.541 4.740 -0.003 0.000 0.236 277 N C -0.561 175.049 175.510 0.166 0.000 0.930 277 N CA 0.965 54.137 53.050 0.203 0.000 0.966 277 N CB -0.378 38.267 38.487 0.262 0.000 1.090 277 N HN 0.427 nan 8.380 nan 0.000 0.592 278 R N 1.168 121.709 120.500 0.069 0.000 2.522 278 R HA 0.171 4.510 4.340 -0.003 0.000 0.284 278 R C 0.078 176.247 176.300 -0.219 0.000 1.032 278 R CA -0.038 55.943 56.100 -0.198 0.000 1.049 278 R CB 0.284 30.526 30.300 -0.097 0.000 0.956 278 R HN 0.206 nan 8.270 nan 0.000 0.422 279 L N 6.559 127.559 121.223 -0.371 0.000 2.343 279 L HA 0.391 4.729 4.340 -0.003 0.000 0.278 279 L C -2.084 174.361 176.870 -0.709 0.000 0.996 279 L CA -2.025 52.544 54.840 -0.451 0.000 0.831 279 L CB 2.015 43.766 42.059 -0.513 0.000 1.232 279 L HN 0.402 nan 8.230 nan 0.000 0.413 280 P HA 0.054 nan 4.420 nan 0.000 0.231 280 P C -0.562 175.996 177.300 -1.237 0.000 1.756 280 P CA 0.110 62.193 63.100 -1.696 0.000 0.990 280 P CB -0.237 30.727 31.700 -1.226 0.000 1.973 281 L N 2.467 123.152 121.223 -0.897 0.000 2.278 281 L HA 0.241 4.579 4.340 -0.003 0.000 0.287 281 L C 1.118 177.924 176.870 -0.107 0.000 1.072 281 L CA -0.853 53.676 54.840 -0.518 0.000 0.819 281 L CB 0.711 42.290 42.059 -0.799 0.000 1.176 281 L HN 0.067 nan 8.230 nan 0.000 0.435 282 L N 3.312 124.540 121.223 0.009 0.000 2.559 282 L HA -0.049 4.289 4.340 -0.003 0.000 0.282 282 L C 1.544 178.637 176.870 0.372 0.000 1.232 282 L CA 0.264 55.247 54.840 0.238 0.000 0.885 282 L CB 0.515 42.560 42.059 -0.022 0.000 1.131 282 L HN 0.722 nan 8.230 nan 0.000 0.498 283 T N -4.270 110.505 114.554 0.369 0.000 3.014 283 T HA -0.057 4.291 4.350 -0.003 0.000 0.250 283 T C 1.508 176.413 174.700 0.342 0.000 1.060 283 T CA 0.451 62.753 62.100 0.337 0.000 1.040 283 T CB -0.095 68.941 68.868 0.279 0.000 0.971 283 T HN 0.753 nan 8.240 nan 0.000 0.497 284 T N -0.844 113.863 114.554 0.255 0.000 3.085 284 T HA 0.182 4.530 4.350 -0.003 0.000 0.263 284 T C 0.527 175.307 174.700 0.133 0.000 1.127 284 T CA 0.246 62.435 62.100 0.149 0.000 1.103 284 T CB -0.166 68.718 68.868 0.026 0.000 0.921 284 T HN 0.490 nan 8.240 nan 0.000 0.510 285 K N 0.664 121.155 120.400 0.152 0.000 2.588 285 K HA 0.375 4.693 4.320 -0.003 0.000 0.250 285 K C -1.029 175.659 176.600 0.148 0.000 0.972 285 K CA -0.760 55.601 56.287 0.124 0.000 0.821 285 K CB 1.955 34.516 32.500 0.103 0.000 1.249 285 K HN 0.063 nan 8.250 nan 0.000 0.442 286 R N 2.681 123.254 120.500 0.122 0.000 2.538 286 R HA 0.096 4.434 4.340 -0.003 0.000 0.282 286 R C -0.769 175.677 176.300 0.243 0.000 1.009 286 R CA 0.021 56.220 56.100 0.166 0.000 1.063 286 R CB 0.472 30.816 30.300 0.073 0.000 0.945 286 R HN 0.287 nan 8.270 nan 0.000 0.414 287 V N 6.407 126.537 119.914 0.360 0.000 2.532 287 V HA 0.153 4.271 4.120 -0.003 0.000 0.295 287 V C 0.141 176.480 176.094 0.408 0.000 1.041 287 V CA -0.520 61.969 62.300 0.316 0.000 0.926 287 V CB 1.470 33.413 31.823 0.200 0.000 0.992 287 V HN 0.725 nan 8.190 nan 0.000 0.457 288 F N 4.832 124.913 119.950 0.218 0.000 2.679 288 F HA 0.037 4.562 4.527 -0.003 0.000 0.351 288 F C 1.212 177.068 175.800 0.093 0.000 1.279 288 F CA -0.245 57.870 58.000 0.192 0.000 1.227 288 F CB -0.103 39.044 39.000 0.245 0.000 1.623 288 F HN 0.832 nan 8.300 nan 0.000 0.666 289 W N 5.034 126.361 121.300 0.046 0.000 2.335 289 W HA -0.238 4.420 4.660 -0.003 0.000 0.311 289 W C 1.968 178.293 176.519 -0.324 0.000 1.213 289 W CA 1.463 58.687 57.345 -0.202 0.000 1.274 289 W CB -0.283 29.090 29.460 -0.146 0.000 1.148 289 W HN 0.488 nan 8.180 nan 0.000 0.498 290 R N 0.419 120.713 120.500 -0.343 0.000 2.105 290 R HA -0.143 4.195 4.340 -0.003 0.000 0.239 290 R C 2.518 178.299 176.300 -0.864 0.000 1.135 290 R CA 2.135 57.932 56.100 -0.505 0.000 0.967 290 R CB -0.977 29.253 30.300 -0.117 0.000 0.861 290 R HN 0.252 nan 8.270 nan 0.000 0.442 291 G N -0.316 107.590 108.800 -1.489 0.000 2.402 291 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.216 291 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.216 291 G C 1.398 175.878 174.900 -0.700 0.000 1.162 291 G CA 0.695 45.034 45.100 -1.268 0.000 0.777 291 G HN 0.205 nan 8.290 nan 0.000 0.539 292 V N 0.301 119.632 119.914 -0.972 0.000 2.287 292 V HA -0.254 3.864 4.120 -0.003 0.000 0.248 292 V C 2.962 178.511 176.094 -0.908 0.000 1.053 292 V CA 1.903 63.483 62.300 -1.201 0.000 1.027 292 V CB -0.779 30.284 31.823 -1.267 0.000 0.646 292 V HN 0.559 nan 8.190 nan 0.000 0.447 293 C N -0.021 118.586 119.300 -1.155 0.000 2.429 293 C HA -0.123 4.335 4.460 -0.003 0.000 0.277 293 C C 2.826 177.515 174.990 -0.503 0.000 1.262 293 C CA 1.117 59.580 59.018 -0.924 0.000 1.733 293 C CB -1.025 26.047 27.740 -1.113 0.000 2.010 293 C HN 0.599 nan 8.230 nan 0.000 0.483 294 E N 0.317 120.237 120.200 -0.467 0.000 2.106 294 E HA -0.194 4.154 4.350 -0.003 0.000 0.192 294 E C 2.088 178.531 176.600 -0.260 0.000 0.984 294 E CA 1.145 57.365 56.400 -0.299 0.000 0.806 294 E CB -0.608 28.909 29.700 -0.305 0.000 0.750 294 E HN 0.777 nan 8.360 nan 0.000 0.458 295 E N 0.530 120.523 120.200 -0.345 0.000 2.106 295 E HA -0.162 4.187 4.350 -0.003 0.000 0.192 295 E C 2.205 178.514 176.600 -0.484 0.000 0.984 295 E CA 0.415 56.570 56.400 -0.409 0.000 0.806 295 E CB 0.036 29.545 29.700 -0.318 0.000 0.750 295 E HN 0.068 nan 8.360 nan 0.000 0.458 296 L N 0.526 121.582 121.223 -0.278 0.000 2.027 296 L HA -0.150 4.188 4.340 -0.003 0.000 0.206 296 L C 2.116 179.024 176.870 0.064 0.000 1.074 296 L CA 1.179 56.006 54.840 -0.022 0.000 0.745 296 L CB -0.362 41.664 42.059 -0.056 0.000 0.898 296 L HN 0.178 nan 8.230 nan 0.000 0.433 297 L N -1.306 119.916 121.223 -0.002 0.000 2.131 297 L HA -0.213 4.125 4.340 -0.003 0.000 0.210 297 L C 2.195 179.126 176.870 0.102 0.000 1.092 297 L CA 1.655 56.536 54.840 0.068 0.000 0.759 297 L CB -1.585 40.502 42.059 0.048 0.000 0.903 297 L HN 0.578 nan 8.230 nan 0.000 0.435 298 W N -0.537 120.662 121.300 -0.169 0.000 2.358 298 W HA -0.249 4.409 4.660 -0.003 0.000 0.303 298 W C 2.292 178.747 176.519 -0.106 0.000 1.208 298 W CA 1.289 58.521 57.345 -0.189 0.000 1.274 298 W CB -0.282 28.971 29.460 -0.344 0.000 1.138 298 W HN 0.071 nan 8.180 nan 0.000 0.515 299 F N 0.001 119.959 119.950 0.012 0.000 2.084 299 F HA -0.188 4.337 4.527 -0.003 0.000 0.296 299 F C 2.278 177.967 175.800 -0.186 0.000 1.111 299 F CA 1.022 58.852 58.000 -0.283 0.000 1.224 299 F CB -1.524 37.307 39.000 -0.281 0.000 0.991 299 F HN -0.244 nan 8.300 nan 0.000 0.471 300 L N -0.119 121.253 121.223 0.248 0.000 2.187 300 L HA -0.168 4.170 4.340 -0.003 0.000 0.213 300 L C 2.197 179.117 176.870 0.083 0.000 1.100 300 L CA 1.537 56.500 54.840 0.204 0.000 0.765 300 L CB -1.221 40.945 42.059 0.179 0.000 0.904 300 L HN 0.184 nan 8.230 nan 0.000 0.437 301 R N -0.640 119.875 120.500 0.025 0.000 2.299 301 R HA 0.062 4.400 4.340 -0.003 0.000 0.197 301 R C 1.169 177.436 176.300 -0.054 0.000 0.971 301 R CA 0.590 56.688 56.100 -0.003 0.000 1.030 301 R CB -0.020 30.279 30.300 -0.000 0.000 0.932 301 R HN 0.472 nan 8.270 nan 0.000 0.477 302 G N 1.779 110.504 108.800 -0.125 0.000 2.176 302 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.252 302 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.252 302 G C -0.276 174.516 174.900 -0.179 0.000 1.024 302 G CA -0.038 44.978 45.100 -0.140 0.000 0.755 302 G HN 0.256 nan 8.290 nan 0.000 0.507 303 E N -0.157 119.759 120.200 -0.473 0.000 2.392 303 E HA 0.438 4.787 4.350 -0.003 0.000 0.259 303 E C 1.348 177.481 176.600 -0.777 0.000 1.108 303 E CA 0.707 56.737 56.400 -0.617 0.000 0.916 303 E CB 0.929 30.007 29.700 -1.037 0.000 0.989 303 E HN 0.670 nan 8.360 nan 0.000 0.432 304 T N -2.544 111.828 114.554 -0.303 0.000 3.186 304 T HA 0.030 4.378 4.350 -0.003 0.000 0.292 304 T C -0.204 174.591 174.700 0.159 0.000 0.915 304 T CA -0.372 61.621 62.100 -0.178 0.000 0.902 304 T CB -0.187 68.564 68.868 -0.195 0.000 1.192 304 T HN 0.328 nan 8.240 nan 0.000 0.563 305 Y N 2.787 123.158 120.300 0.119 0.000 2.504 305 Y HA 0.749 5.297 4.550 -0.003 0.000 0.339 305 Y C 1.293 177.300 175.900 0.178 0.000 0.974 305 Y CA -2.110 55.999 58.100 0.015 0.000 1.232 305 Y CB 0.678 39.017 38.460 -0.201 0.000 1.108 305 Y HN 0.217 nan 8.280 nan 0.000 0.509 306 A N 5.048 127.866 122.820 -0.003 0.000 2.076 306 A HA -0.186 4.132 4.320 -0.003 0.000 0.220 306 A C 2.283 179.606 177.584 -0.436 0.000 1.160 306 A CA 1.645 53.490 52.037 -0.320 0.000 0.653 306 A CB -0.403 18.457 19.000 -0.234 0.000 0.801 306 A HN 0.781 nan 8.150 nan 0.000 0.455 307 K N 0.245 120.234 120.400 -0.686 0.000 2.209 307 K HA -0.144 4.174 4.320 -0.003 0.000 0.204 307 K C 1.593 177.931 176.600 -0.437 0.000 1.048 307 K CA 1.444 57.354 56.287 -0.627 0.000 0.940 307 K CB -0.151 31.788 32.500 -0.935 0.000 0.729 307 K HN 0.470 nan 8.250 nan 0.000 0.451 308 K N 0.070 120.244 120.400 -0.376 0.000 2.362 308 K HA -0.107 4.211 4.320 -0.003 0.000 0.200 308 K C 1.581 178.057 176.600 -0.206 0.000 1.046 308 K CA 0.530 56.733 56.287 -0.140 0.000 0.952 308 K CB 0.113 32.676 32.500 0.107 0.000 0.753 308 K HN 0.097 nan 8.250 nan 0.000 0.466 309 L N 0.133 121.133 121.223 -0.372 0.000 2.221 309 L HA -0.036 4.302 4.340 -0.003 0.000 0.202 309 L C 2.381 179.057 176.870 -0.324 0.000 1.074 309 L CA 1.451 56.036 54.840 -0.426 0.000 0.795 309 L CB -0.703 40.959 42.059 -0.662 0.000 0.960 309 L HN 0.089 nan 8.230 nan 0.000 0.458 310 S N -1.339 114.195 115.700 -0.277 0.000 2.423 310 S HA -0.155 4.313 4.470 -0.003 0.000 0.231 310 S C 1.503 176.016 174.600 -0.145 0.000 1.014 310 S CA 1.147 59.221 58.200 -0.210 0.000 0.965 310 S CB -0.444 62.752 63.200 -0.005 0.000 0.785 310 S HN 0.349 nan 8.310 nan 0.000 0.495 311 D N 1.700 122.021 120.400 -0.131 0.000 2.310 311 D HA 0.070 4.708 4.640 -0.003 0.000 0.212 311 D C 1.415 177.670 176.300 -0.075 0.000 0.965 311 D CA 0.852 54.808 54.000 -0.073 0.000 0.879 311 D CB -0.070 40.691 40.800 -0.066 0.000 0.921 311 D HN 0.567 nan 8.370 nan 0.000 0.510 312 K N -0.971 119.351 120.400 -0.129 0.000 2.373 312 K HA 0.281 4.599 4.320 -0.003 0.000 0.202 312 K C 0.893 177.423 176.600 -0.117 0.000 1.025 312 K CA 0.290 56.511 56.287 -0.109 0.000 1.115 312 K CB 1.341 33.767 32.500 -0.124 0.000 0.858 312 K HN 0.047 nan 8.250 nan 0.000 0.525 313 G N 1.127 109.808 108.800 -0.197 0.000 2.141 313 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.231 313 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.231 313 G C -0.069 174.643 174.900 -0.314 0.000 0.984 313 G CA -0.177 44.802 45.100 -0.201 0.000 0.660 313 G HN 0.102 nan 8.290 nan 0.000 0.525 314 V N 2.339 122.002 119.914 -0.418 0.000 2.294 314 V HA 0.423 4.541 4.120 -0.003 0.000 0.272 314 V C 0.602 176.455 176.094 -0.401 0.000 1.027 314 V CA -0.828 61.318 62.300 -0.258 0.000 0.823 314 V CB 0.963 32.640 31.823 -0.243 0.000 1.030 314 V HN 0.356 nan 8.190 nan 0.000 0.457 315 H N 4.994 124.086 119.070 0.036 0.000 2.507 315 H HA 0.215 4.769 4.556 -0.003 0.000 0.294 315 H C 1.791 177.096 175.328 -0.038 0.000 1.064 315 H CA 0.090 56.130 56.048 -0.013 0.000 1.138 315 H CB 0.436 30.187 29.762 -0.019 0.000 1.515 315 H HN 0.791 nan 8.280 nan 0.000 0.547 316 I N -3.386 117.180 120.570 -0.007 0.000 2.700 316 I HA -0.126 4.042 4.170 -0.003 0.000 0.261 316 I C 1.147 177.107 176.117 -0.261 0.000 1.219 316 I CA 1.226 62.432 61.300 -0.156 0.000 1.463 316 I CB -0.188 37.649 38.000 -0.271 0.000 1.092 316 I HN 0.020 nan 8.210 nan 0.000 0.452 317 W N 1.402 122.610 121.300 -0.153 0.000 3.127 317 W HA 0.193 4.851 4.660 -0.003 0.000 0.344 317 W C 1.533 178.002 176.519 -0.084 0.000 1.151 317 W CA -0.362 56.906 57.345 -0.129 0.000 1.765 317 W CB 0.168 29.512 29.460 -0.194 0.000 1.085 317 W HN 0.037 nan 8.180 nan 0.000 0.596 318 D N 0.536 121.004 120.400 0.112 0.000 2.123 318 D HA -0.210 4.429 4.640 -0.003 0.000 0.196 318 D C 1.515 177.837 176.300 0.036 0.000 0.992 318 D CA 1.643 55.692 54.000 0.081 0.000 0.833 318 D CB -0.304 40.534 40.800 0.063 0.000 0.954 318 D HN 0.097 nan 8.370 nan 0.000 0.455 319 D N -0.101 120.273 120.400 -0.043 0.000 2.264 319 D HA -0.059 4.579 4.640 -0.003 0.000 0.208 319 D C 1.278 177.442 176.300 -0.227 0.000 0.966 319 D CA 0.577 54.508 54.000 -0.115 0.000 0.864 319 D CB -0.091 40.604 40.800 -0.175 0.000 0.933 319 D HN 0.195 nan 8.370 nan 0.000 0.499 320 N N -0.358 118.238 118.700 -0.173 0.000 2.299 320 N HA 0.042 4.781 4.740 -0.003 0.000 0.187 320 N C 1.483 177.197 175.510 0.340 0.000 1.099 320 N CA 0.207 53.128 53.050 -0.216 0.000 0.867 320 N CB 1.083 39.532 38.487 -0.063 0.000 0.974 320 N HN 0.132 nan 8.380 nan 0.000 0.477 321 G N 0.147 109.122 108.800 0.292 0.000 3.192 321 G HA2 -0.007 3.951 3.960 -0.003 0.000 0.239 321 G HA3 -0.007 3.951 3.960 -0.003 0.000 0.239 321 G C 0.455 175.510 174.900 0.257 0.000 1.084 321 G CA -0.114 45.168 45.100 0.303 0.000 0.784 321 G HN 0.238 nan 8.290 nan 0.000 0.540 322 S N 0.022 115.866 115.700 0.239 0.000 2.573 322 S HA 0.176 4.644 4.470 -0.003 0.000 0.277 322 S C 1.534 176.260 174.600 0.210 0.000 1.346 322 S CA -0.154 58.163 58.200 0.194 0.000 1.034 322 S CB 1.818 65.115 63.200 0.162 0.000 0.879 322 S HN 0.188 nan 8.310 nan 0.000 0.528 323 R N 2.169 122.762 120.500 0.155 0.000 2.096 323 R HA -0.122 4.216 4.340 -0.003 0.000 0.240 323 R C 2.327 178.701 176.300 0.124 0.000 1.139 323 R CA 2.314 58.494 56.100 0.133 0.000 0.952 323 R CB -1.533 28.827 30.300 0.100 0.000 0.854 323 R HN 0.865 nan 8.270 nan 0.000 0.436 324 A N -0.067 122.829 122.820 0.127 0.000 1.841 324 A HA -0.180 4.138 4.320 -0.003 0.000 0.216 324 A C 2.214 179.880 177.584 0.137 0.000 1.199 324 A CA 1.625 53.732 52.037 0.116 0.000 0.621 324 A CB -1.226 17.844 19.000 0.118 0.000 0.835 324 A HN 0.489 nan 8.150 nan 0.000 0.445 325 F N 0.105 120.095 119.950 0.067 0.000 2.115 325 F HA -0.217 4.308 4.527 -0.003 0.000 0.300 325 F C 1.859 177.710 175.800 0.085 0.000 1.092 325 F CA 1.802 59.847 58.000 0.075 0.000 1.245 325 F CB -0.382 38.672 39.000 0.091 0.000 0.995 325 F HN 0.143 nan 8.300 nan 0.000 0.481 326 L N 0.551 121.810 121.223 0.061 0.000 1.994 326 L HA -0.239 4.099 4.340 -0.003 0.000 0.208 326 L C 2.260 179.069 176.870 -0.101 0.000 1.071 326 L CA 1.948 56.781 54.840 -0.012 0.000 0.745 326 L CB -1.284 40.876 42.059 0.168 0.000 0.892 326 L HN 0.119 nan 8.230 nan 0.000 0.431 327 D N -1.414 118.962 120.400 -0.041 0.000 2.149 327 D HA -0.194 4.444 4.640 -0.003 0.000 0.198 327 D C 2.325 178.563 176.300 -0.104 0.000 0.990 327 D CA 1.482 55.449 54.000 -0.056 0.000 0.839 327 D CB -0.123 40.669 40.800 -0.013 0.000 0.948 327 D HN 0.329 nan 8.370 nan 0.000 0.460 328 S N -0.014 115.601 115.700 -0.142 0.000 2.465 328 S HA -0.135 4.333 4.470 -0.003 0.000 0.241 328 S C 1.615 176.076 174.600 -0.232 0.000 1.000 328 S CA 0.778 58.875 58.200 -0.171 0.000 0.964 328 S CB 0.054 63.140 63.200 -0.189 0.000 0.763 328 S HN 0.073 nan 8.310 nan 0.000 0.512 329 R N -0.394 119.931 120.500 -0.292 0.000 2.362 329 R HA 0.239 4.578 4.340 -0.003 0.000 0.227 329 R C 1.581 177.779 176.300 -0.172 0.000 0.905 329 R CA 0.677 56.626 56.100 -0.251 0.000 1.067 329 R CB -0.012 30.100 30.300 -0.314 0.000 1.078 329 R HN 0.550 nan 8.270 nan 0.000 0.516 330 G N 1.126 109.834 108.800 -0.153 0.000 2.176 330 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.253 330 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.253 330 G C 0.333 175.121 174.900 -0.186 0.000 0.979 330 G CA -0.059 44.958 45.100 -0.138 0.000 0.641 330 G HN 0.286 nan 8.290 nan 0.000 0.530 331 L N 2.528 123.617 121.223 -0.223 0.000 2.873 331 L HA 0.233 4.572 4.340 -0.003 0.000 0.236 331 L C 2.238 178.964 176.870 -0.240 0.000 1.375 331 L CA 0.441 55.048 54.840 -0.388 0.000 1.239 331 L CB -0.387 41.430 42.059 -0.404 0.000 1.603 331 L HN 0.374 nan 8.230 nan 0.000 0.430 332 T N -4.456 110.004 114.554 -0.157 0.000 3.007 332 T HA -0.087 4.261 4.350 -0.003 0.000 0.270 332 T C 1.394 176.082 174.700 -0.019 0.000 1.107 332 T CA 0.648 62.711 62.100 -0.060 0.000 1.118 332 T CB 0.039 68.878 68.868 -0.048 0.000 0.889 332 T HN 0.320 nan 8.240 nan 0.000 0.506 333 E N 0.203 120.362 120.200 -0.069 0.000 2.435 333 E HA 0.080 4.428 4.350 -0.003 0.000 0.195 333 E C -0.383 176.379 176.600 0.269 0.000 1.029 333 E CA 0.118 56.552 56.400 0.057 0.000 0.865 333 E CB -0.038 29.669 29.700 0.011 0.000 0.833 333 E HN 0.569 nan 8.360 nan 0.000 0.510 334 Y N 1.848 122.233 120.300 0.141 0.000 2.377 334 Y HA 0.131 4.679 4.550 -0.003 0.000 0.330 334 Y C 1.113 177.125 175.900 0.187 0.000 1.108 334 Y CA -1.203 57.016 58.100 0.199 0.000 1.308 334 Y CB 0.104 38.667 38.460 0.171 0.000 1.216 334 Y HN -0.098 nan 8.280 nan 0.000 0.518 335 E N 2.629 123.054 120.200 0.375 0.000 2.422 335 E HA -0.015 4.333 4.350 -0.003 0.000 0.260 335 E C -0.082 176.679 176.600 0.269 0.000 1.108 335 E CA -0.595 55.956 56.400 0.252 0.000 0.943 335 E CB 0.562 30.394 29.700 0.219 0.000 0.961 335 E HN 0.529 nan 8.360 nan 0.000 0.443 336 E N 4.983 125.318 120.200 0.226 0.000 2.480 336 E HA -0.162 4.186 4.350 -0.003 0.000 0.258 336 E C 0.189 176.941 176.600 0.253 0.000 0.984 336 E CA 0.167 56.695 56.400 0.215 0.000 0.930 336 E CB 0.626 30.423 29.700 0.162 0.000 0.936 336 E HN 0.596 nan 8.360 nan 0.000 0.466 337 M N -0.073 119.661 119.600 0.223 0.000 2.976 337 M HA -0.171 4.308 4.480 -0.003 0.000 0.206 337 M C -0.511 175.929 176.300 0.234 0.000 0.591 337 M CA 0.715 56.122 55.300 0.178 0.000 0.777 337 M CB -1.913 30.704 32.600 0.028 0.000 2.782 337 M HN 0.680 nan 8.290 nan 0.000 0.331 338 D N 1.470 122.017 120.400 0.245 0.000 2.428 338 D HA 0.481 5.119 4.640 -0.003 0.000 0.221 338 D C 0.987 177.283 176.300 -0.007 0.000 1.123 338 D CA -0.200 53.878 54.000 0.130 0.000 0.869 338 D CB 0.424 41.291 40.800 0.112 0.000 1.032 338 D HN 0.430 nan 8.370 nan 0.000 0.506 339 L N 2.869 124.075 121.223 -0.029 0.000 2.465 339 L HA 0.202 4.540 4.340 -0.003 0.000 0.224 339 L C 1.584 178.326 176.870 -0.213 0.000 1.145 339 L CA 0.425 55.243 54.840 -0.036 0.000 0.834 339 L CB -0.793 41.206 42.059 -0.100 0.000 0.944 339 L HN 0.631 nan 8.230 nan 0.000 0.451 340 G N 0.493 108.932 108.800 -0.602 0.000 2.627 340 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.214 340 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.214 340 G C -2.511 171.536 174.900 -1.422 0.000 1.331 340 G CA -0.344 44.146 45.100 -1.017 0.000 0.891 340 G HN 0.012 nan 8.290 nan 0.000 0.539 341 P HA 0.312 nan 4.420 nan 0.000 0.228 341 P C 0.874 177.852 177.300 -0.536 0.000 1.748 341 P CA 0.646 62.903 63.100 -1.406 0.000 0.909 341 P CB -0.476 30.504 31.700 -1.200 0.000 1.882 342 V N -2.852 116.804 119.914 -0.430 0.000 3.336 342 V HA 0.145 4.263 4.120 -0.003 0.000 0.304 342 V C 1.361 177.360 176.094 -0.159 0.000 1.073 342 V CA -0.456 61.697 62.300 -0.246 0.000 1.074 342 V CB -0.624 31.114 31.823 -0.142 0.000 1.161 342 V HN 0.123 nan 8.190 nan 0.000 0.460 343 Y N 2.120 122.316 120.300 -0.172 0.000 1.384 343 Y HA -0.411 4.137 4.550 -0.003 0.000 0.095 343 Y C 2.510 177.845 175.900 -0.941 0.000 0.643 343 Y CA 3.133 60.944 58.100 -0.482 0.000 0.404 343 Y CB -2.033 36.086 38.460 -0.569 0.000 0.530 343 Y HN 0.842 nan 8.280 nan 0.000 0.792 344 G N -1.535 106.761 108.800 -0.840 0.000 2.485 344 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.221 344 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.221 344 G C 1.461 176.182 174.900 -0.298 0.000 1.115 344 G CA 0.991 45.624 45.100 -0.779 0.000 0.751 344 G HN 0.495 nan 8.290 nan 0.000 0.567 345 F N 1.015 120.768 119.950 -0.329 0.000 2.134 345 F HA -0.092 4.433 4.527 -0.003 0.000 0.299 345 F C 2.834 178.596 175.800 -0.063 0.000 1.097 345 F CA 1.775 59.668 58.000 -0.177 0.000 1.264 345 F CB 0.123 38.938 39.000 -0.308 0.000 1.001 345 F HN 0.088 nan 8.300 nan 0.000 0.479 346 Q N -0.561 119.300 119.800 0.101 0.000 2.172 346 Q HA -0.169 4.169 4.340 -0.003 0.000 0.200 346 Q C 2.069 178.303 176.000 0.390 0.000 0.964 346 Q CA 1.295 57.226 55.803 0.214 0.000 0.855 346 Q CB -0.848 28.068 28.738 0.297 0.000 0.918 346 Q HN 0.532 nan 8.270 nan 0.000 0.444 347 W N 1.311 122.663 121.300 0.086 0.000 2.358 347 W HA -0.096 4.562 4.660 -0.003 0.000 0.303 347 W C 1.889 178.323 176.519 -0.141 0.000 1.208 347 W CA 0.708 58.056 57.345 0.005 0.000 1.274 347 W CB -0.394 28.987 29.460 -0.131 0.000 1.138 347 W HN 0.151 nan 8.180 nan 0.000 0.515 348 R N -1.336 119.122 120.500 -0.071 0.000 2.308 348 R HA 0.075 4.413 4.340 -0.003 0.000 0.202 348 R C 0.200 176.026 176.300 -0.790 0.000 0.898 348 R CA 0.659 56.498 56.100 -0.435 0.000 1.046 348 R CB -0.546 29.393 30.300 -0.601 0.000 1.026 348 R HN 0.294 nan 8.270 nan 0.000 0.512 349 H N -0.937 117.978 119.070 -0.259 0.000 2.924 349 H HA 0.133 4.687 4.556 -0.003 0.000 0.229 349 H C -0.743 174.447 175.328 -0.231 0.000 1.345 349 H CA -1.035 54.782 56.048 -0.384 0.000 1.044 349 H CB -0.506 28.684 29.762 -0.954 0.000 2.221 349 H HN -0.060 nan 8.280 nan 0.000 0.574 350 F N 2.294 122.217 119.950 -0.044 0.000 2.580 350 F HA 0.198 4.723 4.527 -0.003 0.000 0.398 350 F C 1.500 177.342 175.800 0.070 0.000 1.023 350 F CA 2.150 60.181 58.000 0.052 0.000 1.188 350 F CB 0.317 39.373 39.000 0.093 0.000 1.005 350 F HN 0.616 nan 8.300 nan 0.000 0.546 351 G N 3.440 112.017 108.800 -0.371 0.000 2.199 351 G HA2 -0.171 3.788 3.960 -0.003 0.000 0.254 351 G HA3 -0.171 3.788 3.960 -0.003 0.000 0.254 351 G C 0.309 175.225 174.900 0.026 0.000 0.982 351 G CA -0.062 44.945 45.100 -0.154 0.000 0.632 351 G HN 1.375 nan 8.290 nan 0.000 0.529 352 A N 0.445 123.319 122.820 0.090 0.000 2.511 352 A HA 0.716 5.035 4.320 -0.003 0.000 0.242 352 A C 1.041 178.775 177.584 0.251 0.000 1.069 352 A CA 1.082 53.222 52.037 0.172 0.000 0.763 352 A CB 0.332 19.406 19.000 0.123 0.000 1.001 352 A HN 2.122 nan 8.150 nan 0.000 0.498 353 A N 2.040 124.983 122.820 0.204 0.000 2.454 353 A HA 0.453 4.771 4.320 -0.003 0.000 0.260 353 A C -0.298 177.446 177.584 0.267 0.000 1.106 353 A CA 0.017 52.157 52.037 0.171 0.000 0.780 353 A CB -0.247 18.819 19.000 0.109 0.000 1.044 353 A HN 0.907 nan 8.150 nan 0.000 0.498 354 Y N 2.085 122.381 120.300 -0.005 0.000 2.352 354 Y HA 0.466 5.014 4.550 -0.003 0.000 0.326 354 Y C 1.136 177.020 175.900 -0.027 0.000 1.166 354 Y CA 0.634 58.667 58.100 -0.111 0.000 1.182 354 Y CB 1.899 40.087 38.460 -0.453 0.000 1.216 354 Y HN 0.725 nan 8.280 nan 0.000 0.474 355 T N 2.297 116.485 114.554 -0.611 0.000 3.400 355 T HA 0.265 4.614 4.350 -0.003 0.000 0.228 355 T C -0.954 173.090 174.700 -1.094 0.000 0.992 355 T CA 0.065 61.817 62.100 -0.580 0.000 1.222 355 T CB 0.062 68.758 68.868 -0.287 0.000 1.236 355 T HN 0.535 nan 8.240 nan 0.000 0.357 356 H N -0.095 118.535 119.070 -0.733 0.000 3.008 356 H HA 0.286 4.840 4.556 -0.003 0.000 0.354 356 H C 0.573 175.585 175.328 -0.526 0.000 1.252 356 H CA -0.137 55.554 56.048 -0.595 0.000 1.117 356 H CB 1.393 30.927 29.762 -0.381 0.000 1.857 356 H HN 0.527 nan 8.280 nan 0.000 0.547 357 H N 0.135 119.143 119.070 -0.102 0.000 2.387 357 H HA -0.139 4.415 4.556 -0.003 0.000 0.299 357 H C 0.640 175.973 175.328 0.008 0.000 1.099 357 H CA 2.077 58.143 56.048 0.030 0.000 1.315 357 H CB -0.005 29.713 29.762 -0.072 0.000 1.380 357 H HN 0.498 nan 8.280 nan 0.000 0.513 358 D N 1.031 120.988 120.400 -0.737 0.000 2.355 358 D HA 0.135 4.773 4.640 -0.003 0.000 0.218 358 D C 1.027 177.157 176.300 -0.284 0.000 1.004 358 D CA 0.484 54.228 54.000 -0.426 0.000 0.880 358 D CB -0.420 40.055 40.800 -0.542 0.000 0.911 358 D HN 0.674 nan 8.370 nan 0.000 0.528 359 A N 0.397 123.021 122.820 -0.328 0.000 2.386 359 A HA 0.191 4.510 4.320 -0.003 0.000 0.246 359 A C 0.146 177.368 177.584 -0.605 0.000 1.089 359 A CA -0.395 51.352 52.037 -0.485 0.000 0.790 359 A CB -0.175 18.431 19.000 -0.655 0.000 1.042 359 A HN 0.304 nan 8.150 nan 0.000 0.497 360 N N -0.584 117.756 118.700 -0.600 0.000 2.422 360 N HA 0.424 5.162 4.740 -0.003 0.000 0.266 360 N C -0.966 174.149 175.510 -0.657 0.000 1.007 360 N CA -0.316 52.447 53.050 -0.479 0.000 0.941 360 N CB 0.323 38.630 38.487 -0.299 0.000 1.115 360 N HN 0.560 nan 8.380 nan 0.000 0.492 361 Y N 0.802 120.937 120.300 -0.274 0.000 2.636 361 Y HA 0.245 4.793 4.550 -0.003 0.000 0.260 361 Y C -0.202 175.382 175.900 -0.527 0.000 1.177 361 Y CA -0.690 57.144 58.100 -0.443 0.000 1.209 361 Y CB 0.131 38.179 38.460 -0.687 0.000 1.166 361 Y HN 0.469 nan 8.280 nan 0.000 0.531 362 D N 0.537 120.700 120.400 -0.396 0.000 2.493 362 D HA 0.178 4.816 4.640 -0.003 0.000 0.240 362 D C 1.483 177.444 176.300 -0.566 0.000 1.142 362 D CA 1.800 55.346 54.000 -0.757 0.000 0.872 362 D CB 1.055 41.010 40.800 -1.409 0.000 1.173 362 D HN 0.554 nan 8.370 nan 0.000 0.467 363 G N 2.273 110.883 108.800 -0.318 0.000 2.245 363 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.264 363 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.264 363 G C 0.309 175.267 174.900 0.097 0.000 0.985 363 G CA -0.037 45.115 45.100 0.087 0.000 0.625 363 G HN 0.519 nan 8.290 nan 0.000 0.536 364 Q N 0.952 120.787 119.800 0.059 0.000 2.296 364 Q HA 0.488 4.826 4.340 -0.003 0.000 0.262 364 Q C 0.996 177.086 176.000 0.150 0.000 0.981 364 Q CA 0.892 56.745 55.803 0.084 0.000 0.905 364 Q CB 0.992 29.759 28.738 0.048 0.000 1.186 364 Q HN 1.696 nan 8.270 nan 0.000 0.399 365 G N 1.177 110.053 108.800 0.126 0.000 2.693 365 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.226 365 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.226 365 G C -0.704 174.283 174.900 0.144 0.000 1.354 365 G CA -0.547 44.636 45.100 0.138 0.000 0.873 365 G HN 0.481 nan 8.290 nan 0.000 0.562 366 V N 1.143 121.161 119.914 0.174 0.000 2.383 366 V HA 0.427 4.545 4.120 -0.003 0.000 0.275 366 V C 0.125 176.269 176.094 0.084 0.000 1.036 366 V CA -0.022 62.358 62.300 0.133 0.000 0.889 366 V CB 1.601 33.506 31.823 0.136 0.000 0.985 366 V HN 0.750 nan 8.190 nan 0.000 0.459 367 D N 4.110 124.531 120.400 0.036 0.000 2.453 367 D HA 0.171 4.809 4.640 -0.003 0.000 0.223 367 D C 1.100 177.403 176.300 0.005 0.000 1.183 367 D CA 0.079 54.066 54.000 -0.021 0.000 0.933 367 D CB 1.146 41.934 40.800 -0.020 0.000 1.038 367 D HN 0.604 nan 8.370 nan 0.000 0.513 368 Q N 2.674 122.489 119.800 0.024 0.000 2.119 368 Q HA -0.101 4.237 4.340 -0.003 0.000 0.201 368 Q C 1.720 177.712 176.000 -0.014 0.000 0.972 368 Q CA 0.732 56.556 55.803 0.036 0.000 0.847 368 Q CB 0.422 29.227 28.738 0.110 0.000 0.903 368 Q HN 0.576 nan 8.270 nan 0.000 0.433 369 I N 1.196 121.707 120.570 -0.098 0.000 2.315 369 I HA -0.234 3.934 4.170 -0.003 0.000 0.248 369 I C 2.262 178.329 176.117 -0.083 0.000 1.117 369 I CA 1.442 62.649 61.300 -0.155 0.000 1.404 369 I CB -0.888 36.997 38.000 -0.191 0.000 1.071 369 I HN 0.220 nan 8.210 nan 0.000 0.419 370 K N 1.141 121.513 120.400 -0.045 0.000 2.025 370 K HA -0.109 4.209 4.320 -0.003 0.000 0.207 370 K C 2.264 178.852 176.600 -0.019 0.000 1.049 370 K CA 1.399 57.673 56.287 -0.021 0.000 0.933 370 K CB 0.019 32.520 32.500 0.003 0.000 0.714 370 K HN 0.207 nan 8.250 nan 0.000 0.438 371 A N 1.460 124.275 122.820 -0.008 0.000 1.883 371 A HA -0.176 4.143 4.320 -0.003 0.000 0.217 371 A C 2.094 179.674 177.584 -0.007 0.000 1.186 371 A CA 1.633 53.670 52.037 0.000 0.000 0.624 371 A CB -0.640 18.368 19.000 0.014 0.000 0.822 371 A HN 0.348 nan 8.150 nan 0.000 0.444 372 I N -0.680 119.886 120.570 -0.007 0.000 2.179 372 I HA -0.207 3.961 4.170 -0.003 0.000 0.242 372 I C 2.360 178.426 176.117 -0.084 0.000 1.088 372 I CA 1.094 62.384 61.300 -0.018 0.000 1.357 372 I CB -0.383 37.629 38.000 0.020 0.000 1.051 372 I HN 0.150 nan 8.210 nan 0.000 0.409 373 V N 0.823 120.673 119.914 -0.107 0.000 2.380 373 V HA -0.277 3.841 4.120 -0.003 0.000 0.251 373 V C 2.496 178.544 176.094 -0.078 0.000 1.063 373 V CA 1.812 64.042 62.300 -0.118 0.000 1.055 373 V CB -0.599 31.170 31.823 -0.091 0.000 0.657 373 V HN 0.428 nan 8.190 nan 0.000 0.455 374 E N -0.363 119.808 120.200 -0.049 0.000 2.107 374 E HA -0.120 4.228 4.350 -0.003 0.000 0.191 374 E C 2.316 178.895 176.600 -0.034 0.000 0.982 374 E CA 1.579 57.959 56.400 -0.035 0.000 0.809 374 E CB -0.525 29.163 29.700 -0.020 0.000 0.756 374 E HN 0.601 nan 8.360 nan 0.000 0.459 375 T N 2.118 116.652 114.554 -0.032 0.000 2.777 375 T HA -0.094 4.255 4.350 -0.003 0.000 0.266 375 T C 1.820 176.496 174.700 -0.039 0.000 1.040 375 T CA 0.420 62.505 62.100 -0.026 0.000 1.141 375 T CB -0.148 68.714 68.868 -0.010 0.000 0.868 375 T HN -0.010 nan 8.240 nan 0.000 0.444 376 L N 1.414 122.601 121.223 -0.060 0.000 2.081 376 L HA -0.063 4.276 4.340 -0.003 0.000 0.212 376 L C 2.159 178.990 176.870 -0.066 0.000 1.080 376 L CA 1.767 56.561 54.840 -0.077 0.000 0.754 376 L CB -0.709 41.272 42.059 -0.129 0.000 0.893 376 L HN 0.273 nan 8.230 nan 0.000 0.433 377 K N -1.785 118.579 120.400 -0.059 0.000 2.243 377 K HA -0.018 4.301 4.320 -0.003 0.000 0.201 377 K C 1.802 178.378 176.600 -0.039 0.000 1.051 377 K CA 1.415 57.672 56.287 -0.049 0.000 0.970 377 K CB 0.026 32.499 32.500 -0.046 0.000 0.755 377 K HN 0.505 nan 8.250 nan 0.000 0.465 378 T N -2.086 112.447 114.554 -0.035 0.000 3.046 378 T HA 0.023 4.372 4.350 -0.003 0.000 0.242 378 T C 0.784 175.467 174.700 -0.028 0.000 1.018 378 T CA 0.240 62.323 62.100 -0.028 0.000 1.131 378 T CB 0.030 68.884 68.868 -0.022 0.000 0.904 378 T HN -0.064 nan 8.240 nan 0.000 0.459 379 N N 2.313 120.995 118.700 -0.030 0.000 2.752 379 N HA 0.354 5.092 4.740 -0.003 0.000 0.260 379 N C -2.210 173.277 175.510 -0.039 0.000 1.562 379 N CA -2.098 50.933 53.050 -0.031 0.000 0.788 379 N CB 1.603 40.077 38.487 -0.022 0.000 1.192 379 N HN 0.017 nan 8.380 nan 0.000 0.503 380 P HA -0.048 nan 4.420 nan 0.000 0.223 380 P C -0.191 177.050 177.300 -0.098 0.000 1.144 380 P CA 0.991 64.049 63.100 -0.070 0.000 0.783 380 P CB 0.482 32.136 31.700 -0.075 0.000 0.771 381 D N -0.185 120.161 120.400 -0.091 0.000 2.328 381 D HA 0.020 4.658 4.640 -0.003 0.000 0.221 381 D C 0.307 176.569 176.300 -0.064 0.000 1.072 381 D CA 0.173 54.105 54.000 -0.114 0.000 0.850 381 D CB -0.676 40.068 40.800 -0.094 0.000 0.922 381 D HN 0.268 nan 8.370 nan 0.000 0.516 382 D N 0.237 120.615 120.400 -0.036 0.000 2.455 382 D HA -0.012 4.626 4.640 -0.003 0.000 0.241 382 D C 0.785 177.096 176.300 0.017 0.000 1.138 382 D CA 0.150 54.147 54.000 -0.005 0.000 0.877 382 D CB 0.692 41.493 40.800 0.002 0.000 1.187 382 D HN -0.117 nan 8.370 nan 0.000 0.451 383 R N 2.734 123.251 120.500 0.028 0.000 2.466 383 R HA 0.213 4.551 4.340 -0.003 0.000 0.279 383 R C 0.487 176.814 176.300 0.045 0.000 0.976 383 R CA 0.000 56.131 56.100 0.051 0.000 1.081 383 R CB 0.444 30.773 30.300 0.048 0.000 1.215 383 R HN 0.321 nan 8.270 nan 0.000 0.546 384 R N 0.214 120.738 120.500 0.041 0.000 2.629 384 R HA 0.290 4.629 4.340 -0.003 0.000 0.386 384 R C -0.154 176.178 176.300 0.053 0.000 1.071 384 R CA -0.144 55.976 56.100 0.033 0.000 1.104 384 R CB 0.679 30.991 30.300 0.019 0.000 1.370 384 R HN 0.012 nan 8.270 nan 0.000 0.574 385 M N 2.923 122.576 119.600 0.089 0.000 2.974 385 M HA 0.290 4.768 4.480 -0.003 0.000 0.301 385 M C -0.816 175.608 176.300 0.206 0.000 1.409 385 M CA 0.179 55.571 55.300 0.153 0.000 1.515 385 M CB 0.046 32.758 32.600 0.185 0.000 1.163 385 M HN 0.086 nan 8.290 nan 0.000 0.520 386 L N -0.090 121.217 121.223 0.140 0.000 2.465 386 L HA 0.875 5.213 4.340 -0.003 0.000 0.257 386 L C -1.095 175.836 176.870 0.102 0.000 0.988 386 L CA -1.232 53.644 54.840 0.061 0.000 0.827 386 L CB 1.742 43.753 42.059 -0.081 0.000 1.397 386 L HN 0.393 nan 8.230 nan 0.000 0.410 387 F N -1.370 118.559 119.950 -0.035 0.000 2.593 387 F HA 0.961 5.486 4.527 -0.003 0.000 0.320 387 F C -0.320 175.460 175.800 -0.035 0.000 1.060 387 F CA -0.715 57.245 58.000 -0.067 0.000 0.940 387 F CB 2.056 40.971 39.000 -0.142 0.000 1.268 387 F HN 0.661 nan 8.300 nan 0.000 0.475 388 T N -0.219 114.480 114.554 0.241 0.000 2.883 388 T HA 0.669 5.017 4.350 -0.003 0.000 0.301 388 T C -0.349 174.724 174.700 0.622 0.000 1.158 388 T CA -0.014 62.264 62.100 0.298 0.000 1.007 388 T CB 1.644 70.639 68.868 0.211 0.000 1.186 388 T HN 1.135 nan 8.240 nan 0.000 0.499 389 A N 2.097 125.298 122.820 0.634 0.000 2.469 389 A HA 0.293 4.611 4.320 -0.003 0.000 0.245 389 A C 0.361 178.165 177.584 0.367 0.000 1.221 389 A CA -0.487 51.885 52.037 0.559 0.000 0.946 389 A CB 0.159 19.469 19.000 0.517 0.000 1.049 389 A HN 0.767 nan 8.150 nan 0.000 0.529 390 W N 2.389 123.847 121.300 0.264 0.000 2.430 390 W HA 0.336 4.994 4.660 -0.002 0.000 0.380 390 W C -0.852 175.810 176.519 0.238 0.000 1.045 390 W CA -0.346 57.106 57.345 0.179 0.000 1.547 390 W CB 0.279 29.817 29.460 0.131 0.000 1.554 390 W HN 0.273 nan 8.180 nan 0.000 0.378 391 N N 7.057 125.656 118.700 -0.169 0.000 2.626 391 N HA 0.244 4.983 4.740 -0.003 0.000 0.249 391 N C -1.928 173.395 175.510 -0.312 0.000 1.021 391 N CA -2.175 50.801 53.050 -0.124 0.000 0.886 391 N CB 1.671 39.929 38.487 -0.383 0.000 1.149 391 N HN 0.034 nan 8.380 nan 0.000 0.517 392 P HA -0.108 nan 4.420 nan 0.000 0.217 392 P C 0.919 178.132 177.300 -0.145 0.000 1.148 392 P CA 1.220 64.207 63.100 -0.188 0.000 0.834 392 P CB 0.446 32.152 31.700 0.010 0.000 0.783 393 S N -0.684 114.950 115.700 -0.110 0.000 2.383 393 S HA -0.071 4.397 4.470 -0.003 0.000 0.227 393 S C 1.939 176.460 174.600 -0.130 0.000 1.026 393 S CA 1.366 59.510 58.200 -0.093 0.000 0.981 393 S CB -0.754 62.407 63.200 -0.066 0.000 0.818 393 S HN 0.184 nan 8.310 nan 0.000 0.472 394 A N 0.622 123.327 122.820 -0.191 0.000 2.308 394 A HA 0.392 4.710 4.320 -0.003 0.000 0.217 394 A C 1.789 179.243 177.584 -0.217 0.000 1.216 394 A CA -0.077 51.842 52.037 -0.196 0.000 0.864 394 A CB -0.389 18.474 19.000 -0.229 0.000 0.902 394 A HN 0.391 nan 8.150 nan 0.000 0.499 395 L N -0.100 120.967 121.223 -0.260 0.000 2.013 395 L HA -0.148 4.190 4.340 -0.003 0.000 0.212 395 L C -0.495 176.274 176.870 -0.170 0.000 1.073 395 L CA 1.655 56.328 54.840 -0.277 0.000 0.753 395 L CB -1.730 40.105 42.059 -0.373 0.000 0.890 395 L HN 0.207 nan 8.230 nan 0.000 0.432 396 P HA -0.160 nan 4.420 nan 0.000 0.220 396 P C 1.124 178.372 177.300 -0.088 0.000 1.144 396 P CA 1.351 64.393 63.100 -0.096 0.000 0.800 396 P CB -0.060 31.590 31.700 -0.084 0.000 0.772 397 R N -1.976 118.471 120.500 -0.089 0.000 2.317 397 R HA 0.236 4.574 4.340 -0.003 0.000 0.208 397 R C 0.790 177.099 176.300 0.014 0.000 0.914 397 R CA 0.123 56.200 56.100 -0.039 0.000 1.060 397 R CB -0.202 30.080 30.300 -0.030 0.000 1.015 397 R HN 0.305 nan 8.270 nan 0.000 0.498 398 M N -0.516 119.052 119.600 -0.054 0.000 2.342 398 M HA 0.277 4.755 4.480 -0.003 0.000 0.332 398 M C 1.282 177.633 176.300 0.084 0.000 1.166 398 M CA -0.335 54.942 55.300 -0.039 0.000 1.086 398 M CB 1.508 34.042 32.600 -0.110 0.000 1.541 398 M HN -0.017 nan 8.290 nan 0.000 0.462 399 A N 2.888 125.817 122.820 0.183 0.000 1.978 399 A HA 0.055 4.373 4.320 -0.003 0.000 0.220 399 A C 0.637 178.448 177.584 0.379 0.000 1.170 399 A CA 1.526 53.770 52.037 0.346 0.000 0.636 399 A CB -0.487 18.820 19.000 0.512 0.000 0.810 399 A HN 0.808 nan 8.150 nan 0.000 0.448 400 L N -6.328 115.065 121.223 0.283 0.000 2.789 400 L HA 0.583 4.921 4.340 -0.003 0.000 0.258 400 L C -3.429 173.503 176.870 0.105 0.000 0.966 400 L CA -2.042 52.937 54.840 0.232 0.000 0.916 400 L CB 1.145 43.409 42.059 0.341 0.000 1.475 400 L HN -0.241 nan 8.230 nan 0.000 0.418 401 P HA 0.264 nan 4.420 nan 0.000 0.269 401 P C -2.558 174.765 177.300 0.037 0.000 1.209 401 P CA -0.644 62.440 63.100 -0.027 0.000 0.776 401 P CB -0.075 31.656 31.700 0.051 0.000 0.876 402 P HA 0.021 nan 4.420 nan 0.000 0.271 402 P C -0.091 177.330 177.300 0.201 0.000 1.218 402 P CA -0.013 62.923 63.100 -0.273 0.000 0.780 402 P CB 0.787 32.209 31.700 -0.463 0.000 0.901 403 C N 0.689 120.165 119.300 0.292 0.000 2.611 403 C HA 0.030 4.488 4.460 -0.003 0.000 0.283 403 C C 1.244 176.461 174.990 0.379 0.000 1.340 403 C CA 0.559 59.785 59.018 0.346 0.000 1.716 403 C CB -1.789 26.174 27.740 0.372 0.000 2.134 403 C HN 0.705 nan 8.230 nan 0.000 0.526 404 H N 1.822 121.211 119.070 0.533 0.000 3.004 404 H HA 0.447 5.001 4.556 -0.003 0.000 0.267 404 H C 0.465 176.121 175.328 0.545 0.000 1.165 404 H CA -0.392 55.901 56.048 0.409 0.000 1.450 404 H CB -0.091 29.904 29.762 0.388 0.000 1.488 404 H HN 0.430 nan 8.280 nan 0.000 0.478 405 L N 1.680 123.160 121.223 0.429 0.000 2.590 405 L HA 0.343 4.681 4.340 -0.003 0.000 0.227 405 L C -0.266 176.781 176.870 0.295 0.000 1.099 405 L CA -0.230 54.862 54.840 0.420 0.000 0.872 405 L CB 0.114 42.426 42.059 0.421 0.000 1.088 405 L HN 0.532 nan 8.230 nan 0.000 0.479 406 L N -2.025 119.271 121.223 0.121 0.000 2.612 406 L HA 1.018 5.356 4.340 -0.003 0.000 0.256 406 L C -1.312 175.342 176.870 -0.359 0.000 0.949 406 L CA -0.614 54.132 54.840 -0.155 0.000 0.867 406 L CB 1.411 43.402 42.059 -0.112 0.000 1.417 406 L HN -0.030 nan 8.230 nan 0.000 0.414 407 A N 2.049 124.431 122.820 -0.730 0.000 2.486 407 A HA 0.841 5.159 4.320 -0.003 0.000 0.300 407 A C -1.458 175.736 177.584 -0.650 0.000 1.048 407 A CA -0.435 51.169 52.037 -0.721 0.000 0.696 407 A CB 1.953 20.457 19.000 -0.826 0.000 1.278 407 A HN 0.978 nan 8.150 nan 0.000 0.405 408 Q N 1.008 120.501 119.800 -0.512 0.000 2.375 408 Q HA 0.744 5.082 4.340 -0.003 0.000 0.271 408 Q C -1.902 173.857 176.000 -0.402 0.000 1.074 408 Q CA -0.493 55.120 55.803 -0.316 0.000 0.808 408 Q CB 1.485 30.133 28.738 -0.150 0.000 1.327 408 Q HN 0.624 nan 8.270 nan 0.000 0.441 409 F N 1.798 121.783 119.950 0.058 0.000 2.523 409 F HA 0.599 5.124 4.527 -0.003 0.000 0.329 409 F C -0.766 175.132 175.800 0.163 0.000 1.061 409 F CA -0.659 57.402 58.000 0.102 0.000 0.967 409 F CB 1.553 40.605 39.000 0.088 0.000 1.218 409 F HN 0.537 nan 8.300 nan 0.000 0.480 410 Y N 0.619 121.047 120.300 0.214 0.000 2.519 410 Y HA 0.692 5.241 4.550 -0.003 0.000 0.336 410 Y C -2.051 173.911 175.900 0.103 0.000 1.089 410 Y CA -1.135 57.033 58.100 0.113 0.000 1.025 410 Y CB 1.486 39.982 38.460 0.060 0.000 1.318 410 Y HN 0.359 nan 8.280 nan 0.000 0.452 411 V N 4.527 124.223 119.914 -0.363 0.000 2.604 411 V HA 0.798 4.916 4.120 -0.003 0.000 0.305 411 V C -1.089 174.781 176.094 -0.373 0.000 1.043 411 V CA -0.411 61.755 62.300 -0.223 0.000 0.888 411 V CB 1.783 33.520 31.823 -0.143 0.000 0.995 411 V HN 0.848 nan 8.190 nan 0.000 0.429 412 S N 2.530 118.183 115.700 -0.078 0.000 2.603 412 S HA 0.469 4.937 4.470 -0.003 0.000 0.274 412 S C -0.335 174.278 174.600 0.022 0.000 1.168 412 S CA -0.854 57.339 58.200 -0.013 0.000 0.963 412 S CB 1.376 64.676 63.200 0.167 0.000 1.078 412 S HN 0.799 nan 8.310 nan 0.000 0.477 413 N N 1.530 120.232 118.700 0.003 0.000 2.721 413 N HA -0.221 4.517 4.740 -0.003 0.000 0.249 413 N C 1.049 176.563 175.510 0.007 0.000 1.072 413 N CA 1.476 54.531 53.050 0.009 0.000 0.710 413 N CB -1.632 36.870 38.487 0.024 0.000 0.993 413 N HN 2.045 nan 8.380 nan 0.000 0.547 414 G N -0.939 107.858 108.800 -0.006 0.000 2.184 414 G HA2 -0.326 3.633 3.960 -0.003 0.000 0.264 414 G HA3 -0.326 3.633 3.960 -0.003 0.000 0.264 414 G C -0.216 174.689 174.900 0.007 0.000 0.975 414 G CA 0.726 45.822 45.100 -0.006 0.000 0.642 414 G HN 0.600 nan 8.290 nan 0.000 0.536 415 E N -0.427 119.789 120.200 0.026 0.000 2.191 415 E HA 0.591 4.939 4.350 -0.003 0.000 0.278 415 E C -0.576 176.070 176.600 0.076 0.000 0.972 415 E CA -1.006 55.424 56.400 0.051 0.000 0.804 415 E CB 2.155 31.896 29.700 0.068 0.000 1.110 415 E HN 0.144 nan 8.360 nan 0.000 0.394 416 L N 2.213 123.488 121.223 0.086 0.000 2.264 416 L HA 0.324 4.662 4.340 -0.003 0.000 0.289 416 L C -0.776 176.214 176.870 0.199 0.000 1.044 416 L CA 0.141 55.063 54.840 0.136 0.000 0.807 416 L CB 1.297 43.413 42.059 0.094 0.000 1.192 416 L HN 0.339 nan 8.230 nan 0.000 0.425 417 S N 3.663 119.523 115.700 0.266 0.000 2.568 417 S HA 0.675 5.143 4.470 -0.003 0.000 0.302 417 S C -1.224 173.516 174.600 0.234 0.000 1.082 417 S CA -0.565 57.770 58.200 0.225 0.000 1.009 417 S CB 1.508 64.825 63.200 0.195 0.000 1.069 417 S HN 0.825 nan 8.310 nan 0.000 0.500 418 C N 3.932 123.295 119.300 0.105 0.000 2.547 418 C HA 0.816 5.274 4.460 -0.003 0.000 0.313 418 C C -0.759 174.153 174.990 -0.130 0.000 1.191 418 C CA -0.708 58.252 59.018 -0.097 0.000 1.474 418 C CB 0.705 28.389 27.740 -0.093 0.000 2.081 418 C HN 0.946 nan 8.230 nan 0.000 0.476 419 M N 6.214 125.675 119.600 -0.231 0.000 2.243 419 M HA 0.738 5.216 4.480 -0.003 0.000 0.324 419 M C -1.410 174.735 176.300 -0.258 0.000 1.031 419 M CA -0.383 54.810 55.300 -0.179 0.000 0.949 419 M CB 1.389 33.905 32.600 -0.140 0.000 1.615 419 M HN 0.729 nan 8.290 nan 0.000 0.430 420 L N 5.778 126.856 121.223 -0.242 0.000 2.334 420 L HA 0.614 4.952 4.340 -0.003 0.000 0.276 420 L C -2.218 174.576 176.870 -0.127 0.000 1.014 420 L CA -0.343 54.276 54.840 -0.369 0.000 0.815 420 L CB 1.638 43.248 42.059 -0.749 0.000 1.268 420 L HN 0.767 nan 8.230 nan 0.000 0.428 421 Y N 3.889 124.072 120.300 -0.195 0.000 2.328 421 Y HA 0.519 5.067 4.550 -0.003 0.000 0.336 421 Y C -0.750 175.145 175.900 -0.009 0.000 0.960 421 Y CA -0.283 57.765 58.100 -0.086 0.000 1.134 421 Y CB 1.195 39.587 38.460 -0.112 0.000 1.166 421 Y HN 0.750 nan 8.280 nan 0.000 0.464 422 Q N 6.790 126.397 119.800 -0.322 0.000 2.325 422 Q HA 0.296 4.634 4.340 -0.003 0.000 0.270 422 Q C 0.570 176.433 176.000 -0.229 0.000 1.020 422 Q CA -0.768 55.004 55.803 -0.050 0.000 0.785 422 Q CB 1.205 30.031 28.738 0.148 0.000 1.259 422 Q HN 0.992 nan 8.270 nan 0.000 0.452 423 R N 1.464 121.985 120.500 0.035 0.000 2.092 423 R HA 0.055 4.393 4.340 -0.003 0.000 0.231 423 R C 0.425 176.792 176.300 0.112 0.000 1.119 423 R CA 0.900 57.057 56.100 0.095 0.000 0.970 423 R CB 0.115 30.507 30.300 0.153 0.000 0.864 423 R HN 0.304 nan 8.270 nan 0.000 0.440 424 S N -0.155 115.638 115.700 0.156 0.000 2.561 424 S HA 0.492 4.960 4.470 -0.003 0.000 0.303 424 S C -1.314 173.381 174.600 0.158 0.000 1.110 424 S CA -0.894 57.438 58.200 0.221 0.000 1.034 424 S CB 1.535 64.907 63.200 0.287 0.000 1.010 424 S HN 0.375 nan 8.310 nan 0.000 0.482 425 C N 3.948 123.249 119.300 0.002 0.000 2.383 425 C HA 0.479 4.937 4.460 -0.003 0.000 0.330 425 C C -0.396 174.305 174.990 -0.482 0.000 1.168 425 C CA -1.159 57.786 59.018 -0.123 0.000 1.374 425 C CB 0.157 27.836 27.740 -0.102 0.000 2.014 425 C HN 0.927 nan 8.230 nan 0.000 0.439 426 D N 3.644 123.912 120.400 -0.219 0.000 2.374 426 D HA 0.199 4.837 4.640 -0.003 0.000 0.240 426 D C 1.251 177.566 176.300 0.025 0.000 1.229 426 D CA -0.275 53.651 54.000 -0.124 0.000 0.895 426 D CB 0.637 41.584 40.800 0.244 0.000 1.046 426 D HN 0.362 nan 8.370 nan 0.000 0.498 427 M N 2.927 122.512 119.600 -0.025 0.000 2.149 427 M HA 0.004 4.482 4.480 -0.003 0.000 0.261 427 M C 2.022 178.475 176.300 0.256 0.000 1.064 427 M CA 1.160 56.515 55.300 0.093 0.000 1.102 427 M CB -1.393 31.174 32.600 -0.056 0.000 1.369 427 M HN 0.548 nan 8.290 nan 0.000 0.408 428 G N 0.637 109.587 108.800 0.249 0.000 2.511 428 G HA2 -0.151 3.808 3.960 -0.003 0.000 0.216 428 G HA3 -0.151 3.808 3.960 -0.003 0.000 0.216 428 G C 1.552 176.573 174.900 0.201 0.000 1.218 428 G CA 0.896 46.147 45.100 0.252 0.000 0.788 428 G HN 0.473 nan 8.290 nan 0.000 0.560 429 L N -0.384 120.945 121.223 0.177 0.000 2.577 429 L HA 0.314 4.652 4.340 -0.003 0.000 0.225 429 L C 2.954 179.915 176.870 0.152 0.000 1.053 429 L CA 0.598 55.515 54.840 0.127 0.000 0.866 429 L CB -0.289 41.799 42.059 0.049 0.000 1.132 429 L HN 0.299 nan 8.230 nan 0.000 0.486 430 G N 0.622 109.519 108.800 0.161 0.000 2.404 430 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.214 430 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.214 430 G C 1.539 176.591 174.900 0.254 0.000 1.189 430 G CA 0.821 46.023 45.100 0.170 0.000 0.789 430 G HN 0.048 nan 8.290 nan 0.000 0.533 431 V N 2.186 122.254 119.914 0.256 0.000 2.324 431 V HA -0.135 3.983 4.120 -0.003 0.000 0.250 431 V C 0.297 176.531 176.094 0.234 0.000 1.060 431 V CA 2.379 64.863 62.300 0.306 0.000 1.042 431 V CB -0.997 31.036 31.823 0.350 0.000 0.650 431 V HN 0.301 nan 8.190 nan 0.000 0.450 432 P HA -0.149 nan 4.420 nan 0.000 0.217 432 P C 1.681 179.020 177.300 0.065 0.000 1.150 432 P CA 1.344 64.437 63.100 -0.012 0.000 0.832 432 P CB -0.094 31.580 31.700 -0.043 0.000 0.787 433 F N 0.701 120.666 119.950 0.025 0.000 2.102 433 F HA -0.175 4.350 4.527 -0.003 0.000 0.298 433 F C 1.927 177.733 175.800 0.009 0.000 1.105 433 F CA 1.513 59.529 58.000 0.027 0.000 1.239 433 F CB -0.552 38.480 39.000 0.054 0.000 0.991 433 F HN -0.148 nan 8.300 nan 0.000 0.474 434 N N 0.816 119.691 118.700 0.291 0.000 2.166 434 N HA -0.188 4.550 4.740 -0.003 0.000 0.186 434 N C 2.068 177.579 175.510 0.002 0.000 1.019 434 N CA 1.803 54.954 53.050 0.168 0.000 0.856 434 N CB -0.450 38.152 38.487 0.192 0.000 0.993 434 N HN 0.382 nan 8.380 nan 0.000 0.426 435 I N 1.213 121.739 120.570 -0.074 0.000 2.252 435 I HA -0.203 3.965 4.170 -0.003 0.000 0.245 435 I C 2.393 178.378 176.117 -0.219 0.000 1.102 435 I CA 0.822 61.984 61.300 -0.230 0.000 1.385 435 I CB -0.293 37.467 38.000 -0.400 0.000 1.064 435 I HN 0.055 nan 8.210 nan 0.000 0.414 436 A N 0.226 122.929 122.820 -0.195 0.000 1.898 436 A HA -0.174 4.144 4.320 -0.003 0.000 0.216 436 A C 2.493 180.021 177.584 -0.092 0.000 1.181 436 A CA 2.033 53.993 52.037 -0.129 0.000 0.620 436 A CB -0.670 18.268 19.000 -0.103 0.000 0.819 436 A HN 0.376 nan 8.150 nan 0.000 0.442 437 S N -1.140 114.455 115.700 -0.175 0.000 2.351 437 S HA -0.195 4.273 4.470 -0.003 0.000 0.220 437 S C 1.791 176.293 174.600 -0.165 0.000 1.035 437 S CA 1.810 59.898 58.200 -0.187 0.000 1.031 437 S CB -0.626 62.494 63.200 -0.133 0.000 0.928 437 S HN 0.677 nan 8.310 nan 0.000 0.433 438 Y N 1.344 121.598 120.300 -0.077 0.000 2.516 438 Y HA 0.129 4.677 4.550 -0.003 0.000 0.291 438 Y C 2.415 178.309 175.900 -0.009 0.000 1.131 438 Y CA 0.369 58.450 58.100 -0.033 0.000 1.281 438 Y CB -0.403 37.990 38.460 -0.113 0.000 1.013 438 Y HN 0.277 nan 8.280 nan 0.000 0.554 439 A N -0.268 122.585 122.820 0.055 0.000 1.872 439 A HA -0.145 4.173 4.320 -0.003 0.000 0.214 439 A C 2.066 179.690 177.584 0.067 0.000 1.187 439 A CA 1.382 53.434 52.037 0.026 0.000 0.614 439 A CB -0.885 18.066 19.000 -0.082 0.000 0.826 439 A HN 0.400 nan 8.150 nan 0.000 0.442 440 L N -0.633 120.639 121.223 0.081 0.000 2.093 440 L HA -0.074 4.264 4.340 -0.003 0.000 0.208 440 L C 2.196 179.117 176.870 0.084 0.000 1.085 440 L CA 1.917 56.834 54.840 0.127 0.000 0.755 440 L CB -0.620 41.511 42.059 0.118 0.000 0.904 440 L HN 0.360 nan 8.230 nan 0.000 0.435 441 L N -1.004 120.244 121.223 0.041 0.000 2.017 441 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 441 L C 2.269 179.225 176.870 0.142 0.000 1.073 441 L CA 2.422 57.300 54.840 0.062 0.000 0.745 441 L CB -1.068 40.988 42.059 -0.005 0.000 0.894 441 L HN 0.305 nan 8.230 nan 0.000 0.432 442 T N -0.103 114.570 114.554 0.199 0.000 2.788 442 T HA -0.129 4.219 4.350 -0.003 0.000 0.268 442 T C 1.961 176.737 174.700 0.126 0.000 1.044 442 T CA 1.942 64.197 62.100 0.258 0.000 1.139 442 T CB -0.333 68.688 68.868 0.256 0.000 0.867 442 T HN 0.314 nan 8.240 nan 0.000 0.454 443 I N 0.506 121.133 120.570 0.094 0.000 2.202 443 I HA -0.103 4.066 4.170 -0.003 0.000 0.242 443 I C 2.244 178.345 176.117 -0.027 0.000 1.091 443 I CA 1.126 62.459 61.300 0.055 0.000 1.368 443 I CB -0.300 37.774 38.000 0.124 0.000 1.058 443 I HN 0.181 nan 8.210 nan 0.000 0.410 444 L N 0.151 121.361 121.223 -0.022 0.000 2.046 444 L HA -0.230 4.108 4.340 -0.003 0.000 0.208 444 L C 2.472 179.257 176.870 -0.142 0.000 1.077 444 L CA 1.049 55.806 54.840 -0.138 0.000 0.747 444 L CB -0.446 41.552 42.059 -0.102 0.000 0.896 444 L HN 0.247 nan 8.230 nan 0.000 0.432 445 I N 0.057 120.570 120.570 -0.094 0.000 2.315 445 I HA -0.215 3.953 4.170 -0.003 0.000 0.248 445 I C 2.811 178.831 176.117 -0.161 0.000 1.117 445 I CA 1.436 62.638 61.300 -0.163 0.000 1.404 445 I CB -1.480 36.351 38.000 -0.282 0.000 1.071 445 I HN 0.174 nan 8.210 nan 0.000 0.419 446 A N 1.096 123.852 122.820 -0.107 0.000 1.902 446 A HA -0.216 4.102 4.320 -0.003 0.000 0.217 446 A C 2.351 179.869 177.584 -0.111 0.000 1.181 446 A CA 1.571 53.555 52.037 -0.088 0.000 0.623 446 A CB -0.481 18.496 19.000 -0.039 0.000 0.818 446 A HN 0.353 nan 8.150 nan 0.000 0.443 447 K N -0.329 119.980 120.400 -0.151 0.000 2.148 447 K HA 0.025 4.343 4.320 -0.003 0.000 0.204 447 K C 1.985 178.504 176.600 -0.136 0.000 1.050 447 K CA 0.998 57.176 56.287 -0.181 0.000 0.942 447 K CB -0.240 32.069 32.500 -0.320 0.000 0.724 447 K HN 0.429 nan 8.250 nan 0.000 0.446 448 A N 0.989 123.732 122.820 -0.128 0.000 2.206 448 A HA -0.051 4.267 4.320 -0.003 0.000 0.211 448 A C 1.656 179.189 177.584 -0.085 0.000 1.158 448 A CA 1.346 53.330 52.037 -0.088 0.000 0.761 448 A CB -0.299 18.653 19.000 -0.079 0.000 0.801 448 A HN 0.382 nan 8.150 nan 0.000 0.473 449 T N -5.702 108.794 114.554 -0.098 0.000 3.145 449 T HA 0.443 4.791 4.350 -0.003 0.000 0.281 449 T C 1.076 175.733 174.700 -0.072 0.000 1.003 449 T CA 0.837 62.884 62.100 -0.088 0.000 0.901 449 T CB 0.107 68.907 68.868 -0.113 0.000 1.112 449 T HN 1.549 nan 8.240 nan 0.000 0.535 450 G N 1.495 110.254 108.800 -0.068 0.000 2.176 450 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.252 450 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.252 450 G C -0.181 174.690 174.900 -0.048 0.000 1.024 450 G CA 0.449 45.516 45.100 -0.055 0.000 0.755 450 G HN 0.651 nan 8.290 nan 0.000 0.507 451 L N -1.524 119.667 121.223 -0.053 0.000 2.286 451 L HA 0.761 5.099 4.340 -0.003 0.000 0.265 451 L C 0.855 177.708 176.870 -0.029 0.000 1.012 451 L CA -1.346 53.472 54.840 -0.037 0.000 0.818 451 L CB 1.558 43.595 42.059 -0.037 0.000 1.337 451 L HN 0.065 nan 8.230 nan 0.000 0.438 452 R N 0.609 121.104 120.500 -0.008 0.000 2.532 452 R HA 0.411 4.749 4.340 -0.003 0.000 0.295 452 R C -2.486 173.829 176.300 0.025 0.000 0.968 452 R CA -1.730 54.373 56.100 0.005 0.000 0.916 452 R CB 1.500 31.809 30.300 0.014 0.000 1.124 452 R HN 0.242 nan 8.270 nan 0.000 0.463 453 P HA -0.023 nan 4.420 nan 0.000 0.265 453 P C -0.290 177.051 177.300 0.068 0.000 1.193 453 P CA 0.294 63.428 63.100 0.057 0.000 0.765 453 P CB 1.027 32.761 31.700 0.057 0.000 0.823 454 G N 2.566 111.419 108.800 0.089 0.000 2.583 454 G HA2 0.211 4.169 3.960 -0.003 0.000 0.214 454 G HA3 0.211 4.169 3.960 -0.003 0.000 0.214 454 G C -0.559 174.395 174.900 0.089 0.000 2.072 454 G CA -0.022 45.131 45.100 0.089 0.000 0.745 454 G HN 0.484 nan 8.290 nan 0.000 0.762 455 E N -0.350 119.909 120.200 0.099 0.000 2.317 455 E HA 0.479 4.827 4.350 -0.003 0.000 0.270 455 E C -1.592 175.067 176.600 0.099 0.000 0.885 455 E CA -0.735 55.719 56.400 0.090 0.000 0.760 455 E CB 2.922 32.656 29.700 0.057 0.000 1.227 455 E HN 0.164 nan 8.360 nan 0.000 0.434 456 L N 3.265 124.563 121.223 0.125 0.000 2.305 456 L HA 0.492 4.830 4.340 -0.003 0.000 0.284 456 L C -1.385 175.567 176.870 0.137 0.000 1.013 456 L CA -0.644 54.274 54.840 0.131 0.000 0.819 456 L CB 1.342 43.496 42.059 0.158 0.000 1.227 456 L HN 0.352 nan 8.230 nan 0.000 0.417 457 V N 5.492 125.441 119.914 0.058 0.000 2.398 457 V HA 0.376 4.494 4.120 -0.003 0.000 0.286 457 V C -0.297 175.844 176.094 0.077 0.000 1.026 457 V CA -0.632 61.691 62.300 0.038 0.000 0.868 457 V CB 1.416 33.219 31.823 -0.034 0.000 0.982 457 V HN 0.755 nan 8.190 nan 0.000 0.443 458 H N 2.768 121.839 119.070 0.002 0.000 2.551 458 H HA 0.485 5.039 4.556 -0.003 0.000 0.321 458 H C -0.664 174.613 175.328 -0.086 0.000 1.028 458 H CA -0.484 55.550 56.048 -0.023 0.000 1.215 458 H CB 1.184 31.014 29.762 0.113 0.000 1.414 458 H HN 0.672 nan 8.280 nan 0.000 0.480 459 T N 6.804 121.376 114.554 0.030 0.000 2.771 459 T HA 0.255 4.603 4.350 -0.003 0.000 0.281 459 T C -0.434 174.029 174.700 -0.395 0.000 0.982 459 T CA -0.806 61.179 62.100 -0.191 0.000 0.978 459 T CB 0.591 69.380 68.868 -0.132 0.000 0.930 459 T HN 0.319 nan 8.240 nan 0.000 0.447 460 L N 2.911 123.862 121.223 -0.453 0.000 2.317 460 L HA 0.567 4.905 4.340 -0.003 0.000 0.281 460 L C 1.162 177.744 176.870 -0.481 0.000 1.024 460 L CA -0.259 54.302 54.840 -0.464 0.000 0.810 460 L CB 1.056 42.881 42.059 -0.388 0.000 1.240 460 L HN 0.821 nan 8.230 nan 0.000 0.427 461 G N 1.680 110.219 108.800 -0.436 0.000 2.568 461 G HA2 -0.053 3.906 3.960 -0.003 0.000 0.212 461 G HA3 -0.053 3.906 3.960 -0.003 0.000 0.212 461 G C -0.094 174.774 174.900 -0.054 0.000 1.821 461 G CA 0.077 44.970 45.100 -0.346 0.000 0.904 461 G HN 0.594 nan 8.290 nan 0.000 0.566 462 D N 1.819 122.345 120.400 0.211 0.000 2.402 462 D HA 0.476 5.114 4.640 -0.003 0.000 0.235 462 D C -0.159 176.248 176.300 0.177 0.000 1.226 462 D CA -0.219 53.959 54.000 0.297 0.000 0.918 462 D CB 0.592 41.558 40.800 0.276 0.000 1.043 462 D HN 0.269 nan 8.370 nan 0.000 0.506 463 A N 5.537 128.399 122.820 0.071 0.000 2.260 463 A HA 0.508 4.826 4.320 -0.003 0.000 0.314 463 A C -0.266 177.298 177.584 -0.033 0.000 1.257 463 A CA -0.617 51.376 52.037 -0.074 0.000 0.871 463 A CB 0.485 19.414 19.000 -0.118 0.000 1.166 463 A HN 0.729 nan 8.150 nan 0.000 0.522 464 H N -0.173 118.857 119.070 -0.067 0.000 2.946 464 H HA 0.767 5.321 4.556 -0.003 0.000 0.365 464 H C -1.804 173.455 175.328 -0.114 0.000 1.197 464 H CA -1.196 54.776 56.048 -0.127 0.000 1.131 464 H CB 1.343 30.971 29.762 -0.223 0.000 1.849 464 H HN 0.294 nan 8.280 nan 0.000 0.555 465 V N 2.103 122.010 119.914 -0.011 0.000 2.487 465 V HA 0.145 4.264 4.120 -0.003 0.000 0.298 465 V C -0.864 175.196 176.094 -0.057 0.000 1.028 465 V CA -0.757 61.560 62.300 0.027 0.000 0.860 465 V CB 1.255 33.097 31.823 0.032 0.000 0.991 465 V HN 0.619 nan 8.190 nan 0.000 0.427 466 Y N 2.460 122.730 120.300 -0.049 0.000 2.442 466 Y HA 0.025 4.573 4.550 -0.003 0.000 0.330 466 Y C 1.961 177.752 175.900 -0.182 0.000 1.129 466 Y CA 0.700 58.648 58.100 -0.253 0.000 1.365 466 Y CB 1.141 39.159 38.460 -0.736 0.000 1.233 466 Y HN 0.728 nan 8.280 nan 0.000 0.529 467 S N 1.750 117.439 115.700 -0.018 0.000 2.407 467 S HA -0.249 4.219 4.470 -0.003 0.000 0.235 467 S C 1.615 176.249 174.600 0.057 0.000 1.036 467 S CA 1.725 59.931 58.200 0.010 0.000 1.013 467 S CB -0.312 62.891 63.200 0.005 0.000 0.820 467 S HN 0.829 nan 8.310 nan 0.000 0.476 468 N N 0.304 119.038 118.700 0.055 0.000 2.383 468 N HA -0.037 4.701 4.740 -0.003 0.000 0.192 468 N C 0.467 176.131 175.510 0.256 0.000 1.141 468 N CA 0.436 53.552 53.050 0.110 0.000 0.851 468 N CB -0.509 38.031 38.487 0.088 0.000 0.976 468 N HN 0.601 nan 8.380 nan 0.000 0.465 469 H N -1.103 118.035 119.070 0.113 0.000 2.755 469 H HA 0.237 4.791 4.556 -0.003 0.000 0.273 469 H C 1.407 176.778 175.328 0.071 0.000 1.055 469 H CA -0.306 55.801 56.048 0.098 0.000 1.191 469 H CB 1.043 30.892 29.762 0.145 0.000 1.536 469 H HN -0.024 nan 8.280 nan 0.000 0.529 470 V N 1.335 121.352 119.914 0.172 0.000 2.287 470 V HA -0.302 3.816 4.120 -0.003 0.000 0.248 470 V C 2.391 178.530 176.094 0.075 0.000 1.053 470 V CA 2.332 64.690 62.300 0.098 0.000 1.027 470 V CB -0.313 31.549 31.823 0.064 0.000 0.646 470 V HN 0.506 nan 8.190 nan 0.000 0.447 471 E N 0.626 120.871 120.200 0.074 0.000 2.031 471 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 471 E C 0.034 176.661 176.600 0.046 0.000 0.994 471 E CA 1.769 58.200 56.400 0.052 0.000 0.800 471 E CB -0.847 28.882 29.700 0.049 0.000 0.752 471 E HN 0.532 nan 8.360 nan 0.000 0.447 472 P HA -0.114 nan 4.420 nan 0.000 0.217 472 P C 1.320 178.641 177.300 0.035 0.000 1.150 472 P CA 1.087 64.206 63.100 0.033 0.000 0.832 472 P CB -0.129 31.580 31.700 0.015 0.000 0.787 473 C N -0.266 119.067 119.300 0.056 0.000 2.440 473 C HA -0.016 4.442 4.460 -0.003 0.000 0.278 473 C C 2.689 177.699 174.990 0.032 0.000 1.295 473 C CA 0.734 59.786 59.018 0.056 0.000 1.738 473 C CB -1.958 25.827 27.740 0.075 0.000 1.987 473 C HN 0.293 nan 8.230 nan 0.000 0.492 474 N N 0.591 119.308 118.700 0.027 0.000 2.223 474 N HA -0.137 4.601 4.740 -0.003 0.000 0.185 474 N C 1.759 177.271 175.510 0.002 0.000 1.016 474 N CA 1.138 54.195 53.050 0.012 0.000 0.863 474 N CB -0.433 38.062 38.487 0.014 0.000 0.983 474 N HN 0.703 nan 8.380 nan 0.000 0.429 475 E N 1.000 121.203 120.200 0.005 0.000 2.046 475 E HA -0.174 4.175 4.350 -0.003 0.000 0.190 475 E C 1.925 178.509 176.600 -0.027 0.000 0.982 475 E CA 0.746 57.141 56.400 -0.008 0.000 0.800 475 E CB -0.007 29.693 29.700 -0.001 0.000 0.756 475 E HN 0.300 nan 8.360 nan 0.000 0.449 476 Q N 0.390 120.182 119.800 -0.014 0.000 2.135 476 Q HA -0.175 4.164 4.340 -0.003 0.000 0.204 476 Q C 2.184 178.160 176.000 -0.040 0.000 0.981 476 Q CA 1.346 57.133 55.803 -0.026 0.000 0.856 476 Q CB -0.098 28.660 28.738 0.034 0.000 0.902 476 Q HN 0.399 nan 8.270 nan 0.000 0.425 477 L N 0.300 121.514 121.223 -0.015 0.000 2.353 477 L HA -0.160 4.179 4.340 -0.003 0.000 0.220 477 L C 2.072 178.918 176.870 -0.040 0.000 1.133 477 L CA 0.958 55.787 54.840 -0.018 0.000 0.798 477 L CB -0.175 41.876 42.059 -0.014 0.000 0.922 477 L HN 0.169 nan 8.230 nan 0.000 0.445 478 K N -0.008 120.358 120.400 -0.056 0.000 2.228 478 K HA 0.002 4.321 4.320 -0.003 0.000 0.202 478 K C 0.547 177.086 176.600 -0.101 0.000 1.051 478 K CA 0.311 56.562 56.287 -0.060 0.000 0.960 478 K CB 0.067 32.538 32.500 -0.048 0.000 0.743 478 K HN 0.289 nan 8.250 nan 0.000 0.458 479 R N 1.418 121.805 120.500 -0.189 0.000 2.491 479 R HA 0.142 4.481 4.340 -0.003 0.000 0.283 479 R C -0.470 175.697 176.300 -0.220 0.000 1.072 479 R CA -0.314 55.569 56.100 -0.362 0.000 1.048 479 R CB 0.970 30.788 30.300 -0.803 0.000 0.983 479 R HN -0.149 nan 8.270 nan 0.000 0.450 480 V N 6.018 125.864 119.914 -0.113 0.000 2.408 480 V HA 0.154 4.272 4.120 -0.003 0.000 0.267 480 V C -1.927 174.234 176.094 0.112 0.000 1.047 480 V CA -2.020 60.291 62.300 0.018 0.000 0.937 480 V CB 1.046 32.909 31.823 0.068 0.000 0.999 480 V HN 0.639 nan 8.190 nan 0.000 0.472 481 P HA 0.142 nan 4.420 nan 0.000 0.264 481 P C -0.076 177.271 177.300 0.078 0.000 1.183 481 P CA 0.229 63.391 63.100 0.103 0.000 0.763 481 P CB 0.561 32.268 31.700 0.011 0.000 0.807 482 R N 1.756 122.318 120.500 0.103 0.000 2.541 482 R HA 0.683 5.021 4.340 -0.003 0.000 0.254 482 R C 0.153 176.387 176.300 -0.110 0.000 1.130 482 R CA -0.949 55.158 56.100 0.011 0.000 1.152 482 R CB 0.535 30.843 30.300 0.013 0.000 1.222 482 R HN 0.451 nan 8.270 nan 0.000 0.579 483 A N 1.032 123.798 122.820 -0.090 0.000 2.462 483 A HA 0.247 4.565 4.320 -0.003 0.000 0.243 483 A C -0.568 176.990 177.584 -0.044 0.000 1.076 483 A CA -0.136 51.823 52.037 -0.130 0.000 0.773 483 A CB -0.040 18.934 19.000 -0.042 0.000 1.010 483 A HN 0.389 nan 8.150 nan 0.000 0.493 484 F N 2.697 122.605 119.950 -0.070 0.000 2.490 484 F HA 0.313 4.838 4.527 -0.003 0.000 0.336 484 F C -1.099 174.541 175.800 -0.267 0.000 1.178 484 F CA -1.577 56.337 58.000 -0.143 0.000 1.301 484 F CB 0.098 38.975 39.000 -0.205 0.000 1.175 484 F HN 0.424 nan 8.300 nan 0.000 0.593 485 P HA 0.243 nan 4.420 nan 0.000 0.302 485 P C -1.557 175.468 177.300 -0.458 0.000 1.307 485 P CA -0.084 62.939 63.100 -0.128 0.000 0.754 485 P CB 1.030 32.663 31.700 -0.112 0.000 1.298 486 Y N -2.012 118.226 120.300 -0.103 0.000 2.602 486 Y HA 0.580 5.128 4.550 -0.003 0.000 0.342 486 Y C -0.054 175.728 175.900 -0.197 0.000 1.029 486 Y CA -1.018 57.017 58.100 -0.108 0.000 1.080 486 Y CB 1.407 39.851 38.460 -0.027 0.000 1.284 486 Y HN 0.085 nan 8.280 nan 0.000 0.485 487 L N 3.043 124.255 121.223 -0.019 0.000 2.356 487 L HA 0.868 5.206 4.340 -0.003 0.000 0.277 487 L C -1.096 175.783 176.870 0.014 0.000 0.996 487 L CA -0.749 54.014 54.840 -0.129 0.000 0.822 487 L CB 1.479 43.412 42.059 -0.209 0.000 1.256 487 L HN 0.494 nan 8.230 nan 0.000 0.413 488 V N 1.006 120.897 119.914 -0.039 0.000 2.914 488 V HA 0.631 4.749 4.120 -0.003 0.000 0.314 488 V C -0.918 175.164 176.094 -0.020 0.000 1.084 488 V CA -0.766 61.580 62.300 0.077 0.000 0.963 488 V CB 1.870 33.733 31.823 0.067 0.000 1.025 488 V HN 0.595 nan 8.190 nan 0.000 0.432 489 F N 2.293 122.278 119.950 0.057 0.000 2.388 489 F HA 0.604 5.129 4.527 -0.003 0.000 0.358 489 F C 1.581 177.425 175.800 0.074 0.000 1.122 489 F CA -0.637 57.415 58.000 0.087 0.000 1.056 489 F CB 1.960 41.026 39.000 0.111 0.000 1.155 489 F HN 0.527 nan 8.300 nan 0.000 0.461 490 R N 1.953 122.544 120.500 0.151 0.000 2.096 490 R HA -0.036 4.302 4.340 -0.003 0.000 0.235 490 R C 0.221 176.598 176.300 0.129 0.000 1.127 490 R CA 1.054 57.219 56.100 0.107 0.000 0.968 490 R CB -0.054 30.285 30.300 0.063 0.000 0.861 490 R HN 0.627 nan 8.270 nan 0.000 0.440 491 R N -0.434 120.176 120.500 0.182 0.000 2.752 491 R HA 0.352 4.690 4.340 -0.003 0.000 0.271 491 R C -0.989 175.441 176.300 0.216 0.000 1.026 491 R CA -0.971 55.215 56.100 0.143 0.000 0.901 491 R CB 1.236 31.576 30.300 0.068 0.000 1.243 491 R HN -0.284 nan 8.270 nan 0.000 0.463 492 E N 0.661 120.925 120.200 0.107 0.000 2.664 492 E HA 0.567 4.915 4.350 -0.003 0.000 0.245 492 E C -0.762 175.714 176.600 -0.207 0.000 1.016 492 E CA -1.048 55.403 56.400 0.086 0.000 0.963 492 E CB 1.060 30.801 29.700 0.068 0.000 1.360 492 E HN 0.446 nan 8.360 nan 0.000 0.472 493 R N -0.405 119.886 120.500 -0.349 0.000 2.764 493 R HA 0.168 4.507 4.340 -0.003 0.000 0.270 493 R C 0.557 176.699 176.300 -0.263 0.000 1.014 493 R CA -0.398 55.430 56.100 -0.453 0.000 0.904 493 R CB 1.225 30.942 30.300 -0.972 0.000 1.236 493 R HN 0.537 nan 8.270 nan 0.000 0.466 494 E N 0.390 120.425 120.200 -0.275 0.000 2.072 494 E HA 0.053 4.401 4.350 -0.003 0.000 0.190 494 E C -0.582 175.585 176.600 -0.723 0.000 0.982 494 E CA 1.025 57.132 56.400 -0.489 0.000 0.803 494 E CB 0.239 29.623 29.700 -0.525 0.000 0.755 494 E HN 0.317 nan 8.360 nan 0.000 0.453 495 F N -0.421 119.528 119.950 -0.002 0.000 2.563 495 F HA 0.195 4.720 4.527 -0.003 0.000 0.316 495 F C 0.600 176.488 175.800 0.146 0.000 1.076 495 F CA -1.040 56.994 58.000 0.057 0.000 0.921 495 F CB 1.360 40.385 39.000 0.043 0.000 1.209 495 F HN -0.131 nan 8.300 nan 0.000 0.462 496 L N 1.651 123.100 121.223 0.376 0.000 2.042 496 L HA -0.160 4.178 4.340 -0.003 0.000 0.210 496 L C 1.845 178.939 176.870 0.375 0.000 1.076 496 L CA 2.106 57.176 54.840 0.382 0.000 0.749 496 L CB -0.632 41.543 42.059 0.193 0.000 0.893 496 L HN 0.647 nan 8.230 nan 0.000 0.432 497 E N -0.202 120.161 120.200 0.271 0.000 2.401 497 E HA -0.160 4.188 4.350 -0.003 0.000 0.199 497 E C 1.422 178.137 176.600 0.191 0.000 1.023 497 E CA 1.051 57.568 56.400 0.195 0.000 0.859 497 E CB -0.250 29.525 29.700 0.126 0.000 0.780 497 E HN 0.578 nan 8.360 nan 0.000 0.523 498 D N -1.004 119.522 120.400 0.211 0.000 2.350 498 D HA -0.035 4.603 4.640 -0.003 0.000 0.213 498 D C -0.233 176.096 176.300 0.048 0.000 1.031 498 D CA 0.119 54.185 54.000 0.110 0.000 0.861 498 D CB -0.031 40.822 40.800 0.087 0.000 0.926 498 D HN 0.206 nan 8.370 nan 0.000 0.520 499 Y N 1.824 122.192 120.300 0.113 0.000 2.597 499 Y HA 0.075 4.623 4.550 -0.003 0.000 0.336 499 Y C 1.179 177.129 175.900 0.082 0.000 1.216 499 Y CA 0.516 58.686 58.100 0.117 0.000 1.463 499 Y CB 0.562 39.115 38.460 0.156 0.000 1.303 499 Y HN -0.213 nan 8.280 nan 0.000 0.576 500 E N 0.965 121.283 120.200 0.197 0.000 2.320 500 E HA 0.092 4.441 4.350 -0.003 0.000 0.264 500 E C 0.523 177.174 176.600 0.086 0.000 0.923 500 E CA -0.826 55.638 56.400 0.106 0.000 0.796 500 E CB 1.367 31.102 29.700 0.058 0.000 1.262 500 E HN 0.598 nan 8.360 nan 0.000 0.428 501 E N 1.388 121.596 120.200 0.013 0.000 2.265 501 E HA -0.128 4.220 4.350 -0.003 0.000 0.196 501 E C 1.348 177.955 176.600 0.013 0.000 0.996 501 E CA 1.230 57.610 56.400 -0.034 0.000 0.832 501 E CB -0.108 29.527 29.700 -0.108 0.000 0.756 501 E HN 0.769 nan 8.360 nan 0.000 0.491 502 G N 0.285 109.101 108.800 0.027 0.000 2.813 502 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.209 502 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.209 502 G C 0.885 175.810 174.900 0.042 0.000 1.150 502 G CA 0.198 45.318 45.100 0.034 0.000 0.785 502 G HN 0.153 nan 8.290 nan 0.000 0.535 503 D N 0.387 120.828 120.400 0.069 0.000 2.349 503 D HA 0.101 4.739 4.640 -0.003 0.000 0.224 503 D C 1.366 177.674 176.300 0.013 0.000 1.029 503 D CA 0.369 54.435 54.000 0.110 0.000 0.879 503 D CB 0.154 41.106 40.800 0.253 0.000 0.906 503 D HN 0.515 nan 8.370 nan 0.000 0.528 504 M N -1.543 117.995 119.600 -0.104 0.000 2.593 504 M HA 0.626 5.104 4.480 -0.003 0.000 0.290 504 M C -1.280 174.948 176.300 -0.121 0.000 1.244 504 M CA -0.817 54.294 55.300 -0.316 0.000 0.857 504 M CB 3.426 35.593 32.600 -0.722 0.000 1.738 504 M HN -0.346 nan 8.290 nan 0.000 0.461 505 E N 1.004 121.111 120.200 -0.156 0.000 2.343 505 E HA 0.573 4.921 4.350 -0.003 0.000 0.278 505 E C -1.934 174.550 176.600 -0.194 0.000 0.910 505 E CA -0.820 55.521 56.400 -0.097 0.000 0.757 505 E CB 3.194 32.871 29.700 -0.037 0.000 1.218 505 E HN 0.654 nan 8.360 nan 0.000 0.435 506 V N 5.524 125.271 119.914 -0.278 0.000 2.432 506 V HA 0.342 4.460 4.120 -0.003 0.000 0.275 506 V C 0.335 176.348 176.094 -0.135 0.000 1.043 506 V CA -0.271 61.803 62.300 -0.377 0.000 0.925 506 V CB 0.451 31.873 31.823 -0.668 0.000 0.985 506 V HN 0.488 nan 8.190 nan 0.000 0.466 507 I N 0.686 121.226 120.570 -0.050 0.000 2.693 507 I HA 0.648 4.816 4.170 -0.003 0.000 0.303 507 I C -0.207 175.989 176.117 0.131 0.000 1.025 507 I CA -0.783 60.545 61.300 0.047 0.000 1.086 507 I CB 2.041 40.071 38.000 0.050 0.000 1.268 507 I HN 0.566 nan 8.210 nan 0.000 0.440 508 D N 2.335 122.815 120.400 0.133 0.000 2.746 508 D HA -0.281 4.357 4.640 -0.003 0.000 0.236 508 D C -0.871 175.560 176.300 0.218 0.000 1.129 508 D CA 1.065 55.165 54.000 0.166 0.000 0.691 508 D CB -1.268 39.668 40.800 0.227 0.000 1.077 508 D HN 0.781 nan 8.370 nan 0.000 0.432 509 Y N -0.017 120.295 120.300 0.020 0.000 2.404 509 Y HA 0.417 4.965 4.550 -0.003 0.000 0.344 509 Y C 0.031 175.939 175.900 0.013 0.000 0.970 509 Y CA -0.714 57.388 58.100 0.003 0.000 1.180 509 Y CB 0.845 39.284 38.460 -0.035 0.000 1.138 509 Y HN 0.108 nan 8.280 nan 0.000 0.510 510 A N 9.339 132.150 122.820 -0.014 0.000 3.064 510 A HA 0.390 4.708 4.320 -0.003 0.000 0.339 510 A C -2.782 174.637 177.584 -0.275 0.000 1.078 510 A CA -1.560 50.382 52.037 -0.158 0.000 0.869 510 A CB -0.291 18.676 19.000 -0.055 0.000 1.067 510 A HN 0.574 nan 8.150 nan 0.000 0.480 511 P HA 0.174 nan 4.420 nan 0.000 0.274 511 P C -0.584 176.611 177.300 -0.176 0.000 1.246 511 P CA 0.024 62.929 63.100 -0.326 0.000 0.795 511 P CB 0.686 32.072 31.700 -0.523 0.000 1.006 512 Y N 0.720 120.980 120.300 -0.067 0.000 2.299 512 Y HA 0.189 4.738 4.550 -0.003 0.000 0.335 512 Y C -0.993 174.889 175.900 -0.031 0.000 1.287 512 Y CA -1.340 56.744 58.100 -0.026 0.000 1.424 512 Y CB -0.603 37.860 38.460 0.005 0.000 1.326 512 Y HN 0.346 nan 8.280 nan 0.000 0.567 513 P HA 0.107 nan 4.420 nan 0.000 0.272 513 P C -2.558 174.787 177.300 0.076 0.000 1.230 513 P CA -0.996 62.153 63.100 0.082 0.000 0.788 513 P CB 0.174 31.919 31.700 0.075 0.000 0.949 514 P HA 0.202 nan 4.420 nan 0.000 0.274 514 P C -1.348 175.970 177.300 0.029 0.000 1.264 514 P CA -0.035 63.083 63.100 0.030 0.000 0.795 514 P CB 0.369 32.076 31.700 0.012 0.000 1.064 515 I N 0.000 120.580 120.570 0.017 0.000 2.984 515 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 515 I CA 0.000 61.308 61.300 0.013 0.000 1.566 515 I CB 0.000 38.008 38.000 0.014 0.000 1.214 515 I HN 0.000 nan 8.210 nan 0.000 0.494