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 2vk1_1_B DATA FIRST_RESID 2 DATA SEQUENCE SEITLGKYLF ERLKQVNVNT VFGLPGAFNL SLLDKIYEVE GMRWAGNANE DATA SEQUENCE LNAAYAADGY ARIKGMSCII TTFGVGELSA LNGIAGSYAE HVGVLHVVGV DATA SEQUENCE PSISAQAKQL LLHHTLGNGD FTVFHRMSAN ISETTAMITD IATAPAEIDR DATA SEQUENCE CIRTTYVTQR PVYLGLPANL VDLNVPAKLL QTPIDMSLKP NDAESEKEVI DATA SEQUENCE DTILVLDKDA KNPVILADAC CSRHDVKAET KKLIDLTQFP AFVTPMGKGS DATA SEQUENCE IDEQHPRYGG VYVGTLSKPE VKEAVESADL ILSVGALLSD FNTGSFSYSY DATA SEQUENCE KTKNIVEFHS DHMKIRNATF PGVQMKFVLQ KLLTAIADAA KGYKPVAVPA DATA SEQUENCE RTPANAAVPA STPLKQEWMW NQLGNFLQEG DVVIAETGTS AFGINQTTFP DATA SEQUENCE NNTYGISQVL WGSIGFTTGA TLGAAFAAEE IDPKKRVILF IGDGSLQLTV DATA SEQUENCE QEISTMIRWG LKPYLFVLNN DGYTIEKLIH GPKAQYNEIQ GWDHLSLLPT DATA SEQUENCE FGAKDYETHR VATTGEWDKL TQDKSFNDNS KIRMIEVMLP VFDAPQNLVE DATA SEQUENCE QAKLTAATNA KQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.612 174.600 0.021 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 E N 0.638 120.850 120.200 0.020 0.000 2.244 3 E HA 0.746 5.098 4.350 0.002 0.000 0.266 3 E C -1.450 175.169 176.600 0.032 0.000 0.914 3 E CA -0.530 55.882 56.400 0.020 0.000 0.794 3 E CB 2.805 32.511 29.700 0.009 0.000 1.210 3 E HN 0.345 nan 8.360 nan 0.000 0.414 4 I N 1.066 121.661 120.570 0.041 0.000 2.769 4 I HA 0.251 4.422 4.170 0.002 0.000 0.298 4 I C -0.285 175.862 176.117 0.050 0.000 1.128 4 I CA -0.570 60.766 61.300 0.059 0.000 1.031 4 I CB 2.203 40.262 38.000 0.098 0.000 1.235 4 I HN 0.641 nan 8.210 nan 0.000 0.423 5 T N 3.382 117.967 114.554 0.052 0.000 2.900 5 T HA 0.062 4.414 4.350 0.002 0.000 0.307 5 T C 1.006 175.737 174.700 0.052 0.000 1.065 5 T CA -0.429 61.695 62.100 0.039 0.000 1.105 5 T CB 1.113 70.007 68.868 0.044 0.000 0.979 5 T HN 0.577 nan 8.240 nan 0.000 0.544 6 L N 2.989 124.216 121.223 0.007 0.000 2.042 6 L HA 0.114 4.455 4.340 0.002 0.000 0.210 6 L C 2.534 179.421 176.870 0.030 0.000 1.076 6 L CA 2.520 57.351 54.840 -0.014 0.000 0.749 6 L CB -1.350 40.670 42.059 -0.065 0.000 0.893 6 L HN 0.982 nan 8.230 nan 0.000 0.432 7 G N -1.037 107.777 108.800 0.023 0.000 2.418 7 G HA2 -0.327 3.634 3.960 0.002 0.000 0.217 7 G HA3 -0.327 3.634 3.960 0.002 0.000 0.217 7 G C 1.742 176.681 174.900 0.065 0.000 1.158 7 G CA 0.863 45.974 45.100 0.018 0.000 0.771 7 G HN 0.425 nan 8.290 nan 0.000 0.545 8 K N -0.733 119.749 120.400 0.137 0.000 2.097 8 K HA -0.103 4.218 4.320 0.002 0.000 0.205 8 K C 2.128 178.799 176.600 0.118 0.000 1.050 8 K CA 0.880 57.273 56.287 0.177 0.000 0.938 8 K CB -0.312 32.267 32.500 0.133 0.000 0.718 8 K HN 0.373 nan 8.250 nan 0.000 0.442 9 Y N 1.461 121.745 120.300 -0.027 0.000 2.114 9 Y HA -0.306 4.245 4.550 0.002 0.000 0.282 9 Y C 1.978 177.810 175.900 -0.114 0.000 1.165 9 Y CA 1.680 59.749 58.100 -0.052 0.000 1.148 9 Y CB -0.352 38.075 38.460 -0.055 0.000 0.972 9 Y HN 0.108 nan 8.280 nan 0.000 0.504 10 L N -0.412 120.771 121.223 -0.067 0.000 1.989 10 L HA -0.239 4.103 4.340 0.002 0.000 0.211 10 L C 1.997 178.607 176.870 -0.432 0.000 1.071 10 L CA 2.039 56.684 54.840 -0.326 0.000 0.749 10 L CB -1.139 40.574 42.059 -0.577 0.000 0.890 10 L HN 0.223 nan 8.230 nan 0.000 0.431 11 F N -0.081 119.835 119.950 -0.056 0.000 2.234 11 F HA -0.079 4.449 4.527 0.002 0.000 0.299 11 F C 2.507 178.244 175.800 -0.104 0.000 1.087 11 F CA 0.928 58.880 58.000 -0.081 0.000 1.340 11 F CB -0.755 38.196 39.000 -0.082 0.000 1.031 11 F HN 0.153 nan 8.300 nan 0.000 0.500 12 E N 0.243 120.439 120.200 -0.007 0.000 2.047 12 E HA -0.133 4.219 4.350 0.002 0.000 0.191 12 E C 2.420 178.928 176.600 -0.154 0.000 0.987 12 E CA 0.658 57.011 56.400 -0.078 0.000 0.799 12 E CB -0.242 29.389 29.700 -0.116 0.000 0.752 12 E HN 0.266 nan 8.360 nan 0.000 0.449 13 R N 0.737 121.068 120.500 -0.281 0.000 2.083 13 R HA -0.077 4.264 4.340 0.002 0.000 0.237 13 R C 2.627 178.847 176.300 -0.133 0.000 1.137 13 R CA 0.730 56.675 56.100 -0.258 0.000 0.951 13 R CB -1.101 28.995 30.300 -0.341 0.000 0.851 13 R HN 0.247 nan 8.270 nan 0.000 0.434 14 L N 0.778 121.946 121.223 -0.091 0.000 2.042 14 L HA -0.192 4.149 4.340 0.002 0.000 0.210 14 L C 2.708 179.571 176.870 -0.013 0.000 1.076 14 L CA 1.511 56.336 54.840 -0.025 0.000 0.749 14 L CB -0.460 41.619 42.059 0.034 0.000 0.893 14 L HN 0.205 nan 8.230 nan 0.000 0.432 15 K N 0.139 120.534 120.400 -0.009 0.000 2.032 15 K HA -0.257 4.065 4.320 0.002 0.000 0.209 15 K C 2.128 178.708 176.600 -0.032 0.000 1.048 15 K CA 1.679 57.958 56.287 -0.013 0.000 0.927 15 K CB -0.088 32.406 32.500 -0.010 0.000 0.712 15 K HN 0.317 nan 8.250 nan 0.000 0.441 16 Q N -0.032 119.736 119.800 -0.055 0.000 2.197 16 Q HA -0.141 4.201 4.340 0.002 0.000 0.207 16 Q C 1.680 177.637 176.000 -0.072 0.000 0.984 16 Q CA 1.728 57.493 55.803 -0.064 0.000 0.869 16 Q CB 0.000 28.688 28.738 -0.084 0.000 0.906 16 Q HN 0.403 nan 8.270 nan 0.000 0.426 17 V N -2.511 117.357 119.914 -0.076 0.000 3.342 17 V HA 0.253 4.374 4.120 0.002 0.000 0.322 17 V C 0.134 176.181 176.094 -0.079 0.000 1.370 17 V CA 0.203 62.439 62.300 -0.107 0.000 1.170 17 V CB -0.102 31.645 31.823 -0.126 0.000 1.101 17 V HN 0.377 nan 8.190 nan 0.000 0.442 18 N N -0.421 118.256 118.700 -0.037 0.000 2.818 18 N HA -0.158 4.583 4.740 0.002 0.000 0.250 18 N C -0.387 175.167 175.510 0.073 0.000 1.108 18 N CA 1.038 54.086 53.050 -0.004 0.000 0.745 18 N CB -1.562 36.905 38.487 -0.033 0.000 1.104 18 N HN 0.526 nan 8.380 nan 0.000 0.557 19 V N 1.349 121.313 119.914 0.084 0.000 2.318 19 V HA 0.299 4.420 4.120 0.002 0.000 0.271 19 V C 0.937 177.055 176.094 0.040 0.000 1.030 19 V CA -0.314 62.074 62.300 0.146 0.000 0.844 19 V CB 1.239 33.121 31.823 0.099 0.000 1.015 19 V HN 0.290 nan 8.190 nan 0.000 0.460 20 N N 2.033 120.762 118.700 0.048 0.000 2.197 20 N HA 0.107 4.849 4.740 0.002 0.000 0.201 20 N C 0.108 175.447 175.510 -0.285 0.000 1.148 20 N CA 0.028 53.035 53.050 -0.072 0.000 0.883 20 N CB 0.872 39.355 38.487 -0.006 0.000 1.012 20 N HN 0.573 nan 8.380 nan 0.000 0.507 21 T N 0.659 114.888 114.554 -0.542 0.000 2.841 21 T HA 0.519 4.871 4.350 0.002 0.000 0.283 21 T C -0.737 173.283 174.700 -1.133 0.000 1.000 21 T CA -0.519 60.963 62.100 -1.030 0.000 0.977 21 T CB 2.512 70.494 68.868 -1.476 0.000 0.979 21 T HN -0.328 nan 8.240 nan 0.000 0.446 22 V N 3.841 123.151 119.914 -1.008 0.000 2.540 22 V HA 0.602 4.724 4.120 0.002 0.000 0.302 22 V C -0.861 174.634 176.094 -0.999 0.000 1.035 22 V CA -0.887 61.013 62.300 -0.667 0.000 0.873 22 V CB 1.194 32.964 31.823 -0.089 0.000 0.992 22 V HN 0.759 nan 8.190 nan 0.000 0.428 23 F N 1.815 121.500 119.950 -0.442 0.000 2.457 23 F HA 0.954 5.482 4.527 0.002 0.000 0.330 23 F C 0.960 176.456 175.800 -0.507 0.000 1.069 23 F CA 0.478 58.145 58.000 -0.555 0.000 1.009 23 F CB 1.747 40.539 39.000 -0.348 0.000 1.276 23 F HN 0.846 nan 8.300 nan 0.000 0.492 24 G N 0.143 108.769 108.800 -0.291 0.000 2.343 24 G HA2 0.265 4.227 3.960 0.002 0.000 0.562 24 G HA3 0.265 4.227 3.960 0.002 0.000 0.562 24 G C -2.395 172.518 174.900 0.022 0.000 1.269 24 G CA -1.202 43.869 45.100 -0.049 0.000 1.011 24 G HN 0.554 nan 8.290 nan 0.000 0.498 25 L N 1.481 122.922 121.223 0.364 0.000 2.388 25 L HA 0.724 5.065 4.340 0.002 0.000 0.264 25 L C -1.941 175.210 176.870 0.469 0.000 0.998 25 L CA -1.609 53.500 54.840 0.448 0.000 0.817 25 L CB 2.627 44.816 42.059 0.216 0.000 1.338 25 L HN 0.561 nan 8.230 nan 0.000 0.414 26 P HA 0.445 nan 4.420 nan 0.000 0.274 26 P C -0.763 176.628 177.300 0.151 0.000 1.237 26 P CA -0.262 62.938 63.100 0.167 0.000 0.793 26 P CB 1.340 33.092 31.700 0.087 0.000 0.977 27 G N -1.111 107.764 108.800 0.125 0.000 2.698 27 G HA2 0.430 4.391 3.960 0.002 0.000 0.293 27 G HA3 0.430 4.391 3.960 0.002 0.000 0.293 27 G C 0.581 175.530 174.900 0.082 0.000 1.437 27 G CA -0.084 45.100 45.100 0.139 0.000 0.852 27 G HN 0.369 nan 8.290 nan 0.000 0.499 28 A N 0.080 122.906 122.820 0.010 0.000 1.997 28 A HA -0.033 4.288 4.320 0.002 0.000 0.221 28 A C 1.832 179.377 177.584 -0.065 0.000 1.172 28 A CA 2.045 54.028 52.037 -0.091 0.000 0.645 28 A CB -0.579 18.309 19.000 -0.187 0.000 0.813 28 A HN 0.658 nan 8.150 nan 0.000 0.454 29 F N 0.357 120.392 119.950 0.142 0.000 2.604 29 F HA -0.014 4.514 4.527 0.002 0.000 0.298 29 F C 1.753 177.595 175.800 0.070 0.000 1.131 29 F CA 1.107 59.167 58.000 0.099 0.000 1.457 29 F CB -0.353 38.722 39.000 0.125 0.000 1.095 29 F HN 0.579 nan 8.300 nan 0.000 0.574 30 N N -0.883 117.943 118.700 0.210 0.000 2.159 30 N HA 0.046 4.787 4.740 0.002 0.000 0.217 30 N C 1.052 176.582 175.510 0.033 0.000 1.223 30 N CA 0.194 53.316 53.050 0.120 0.000 0.896 30 N CB -0.856 37.706 38.487 0.124 0.000 1.064 30 N HN 0.218 nan 8.380 nan 0.000 0.518 31 L N -0.357 120.879 121.223 0.022 0.000 2.046 31 L HA -0.067 4.275 4.340 0.002 0.000 0.208 31 L C 2.372 179.228 176.870 -0.023 0.000 1.077 31 L CA 1.506 56.330 54.840 -0.028 0.000 0.747 31 L CB -0.625 41.423 42.059 -0.019 0.000 0.896 31 L HN 0.295 nan 8.230 nan 0.000 0.432 32 S N 0.152 115.859 115.700 0.011 0.000 2.383 32 S HA -0.171 4.300 4.470 0.002 0.000 0.227 32 S C 1.935 176.557 174.600 0.036 0.000 1.026 32 S CA 1.096 59.308 58.200 0.021 0.000 0.981 32 S CB -0.203 63.014 63.200 0.030 0.000 0.818 32 S HN 0.279 nan 8.310 nan 0.000 0.472 33 L N 1.923 123.176 121.223 0.050 0.000 2.012 33 L HA -0.004 4.337 4.340 0.002 0.000 0.210 33 L C 2.103 179.038 176.870 0.109 0.000 1.073 33 L CA 1.826 56.731 54.840 0.107 0.000 0.748 33 L CB -0.725 41.396 42.059 0.103 0.000 0.891 33 L HN 0.390 nan 8.230 nan 0.000 0.431 34 L N -0.756 120.423 121.223 -0.073 0.000 2.127 34 L HA -0.224 4.117 4.340 0.002 0.000 0.211 34 L C 2.230 178.946 176.870 -0.257 0.000 1.089 34 L CA 1.160 55.805 54.840 -0.324 0.000 0.757 34 L CB -1.004 40.720 42.059 -0.558 0.000 0.899 34 L HN 0.307 nan 8.230 nan 0.000 0.434 35 D N 0.421 120.787 120.400 -0.056 0.000 2.158 35 D HA -0.174 4.467 4.640 0.002 0.000 0.197 35 D C 2.113 178.432 176.300 0.031 0.000 0.995 35 D CA 1.102 55.141 54.000 0.065 0.000 0.846 35 D CB -0.049 40.780 40.800 0.048 0.000 0.941 35 D HN 0.224 nan 8.370 nan 0.000 0.456 36 K N 0.405 120.803 120.400 -0.004 0.000 2.283 36 K HA -0.015 4.306 4.320 0.002 0.000 0.202 36 K C 2.286 178.777 176.600 -0.182 0.000 1.048 36 K CA 0.109 56.427 56.287 0.052 0.000 0.948 36 K CB -0.197 32.467 32.500 0.275 0.000 0.742 36 K HN 0.328 nan 8.250 nan 0.000 0.458 37 I N 0.304 120.429 120.570 -0.743 0.000 2.194 37 I HA -0.301 3.870 4.170 0.002 0.000 0.246 37 I C 1.613 177.369 176.117 -0.602 0.000 1.093 37 I CA 1.529 62.182 61.300 -1.079 0.000 1.355 37 I CB -0.408 36.786 38.000 -1.342 0.000 1.046 37 I HN 0.061 nan 8.210 nan 0.000 0.413 38 Y N 0.483 120.663 120.300 -0.201 0.000 2.529 38 Y HA -0.018 4.533 4.550 0.002 0.000 0.290 38 Y C 2.020 177.883 175.900 -0.061 0.000 1.177 38 Y CA 0.326 58.364 58.100 -0.103 0.000 1.305 38 Y CB -0.485 37.925 38.460 -0.082 0.000 1.047 38 Y HN 0.221 nan 8.280 nan 0.000 0.522 39 E N -0.361 119.862 120.200 0.039 0.000 2.479 39 E HA 0.109 4.460 4.350 0.002 0.000 0.193 39 E C -0.431 176.186 176.600 0.029 0.000 1.049 39 E CA 0.110 56.537 56.400 0.045 0.000 0.870 39 E CB 0.545 30.277 29.700 0.054 0.000 0.944 39 E HN 0.021 nan 8.360 nan 0.000 0.492 40 V N 2.096 122.008 119.914 -0.004 0.000 2.350 40 V HA 0.109 4.230 4.120 0.002 0.000 0.285 40 V C -0.100 175.989 176.094 -0.009 0.000 1.014 40 V CA -0.820 61.481 62.300 0.003 0.000 0.831 40 V CB 1.474 33.312 31.823 0.023 0.000 1.000 40 V HN 0.096 nan 8.190 nan 0.000 0.433 41 E N 3.417 123.622 120.200 0.008 0.000 2.414 41 E HA 0.364 4.715 4.350 0.002 0.000 0.263 41 E C 1.205 177.805 176.600 0.000 0.000 1.000 41 E CA 1.028 57.435 56.400 0.011 0.000 0.914 41 E CB 0.607 30.317 29.700 0.017 0.000 0.948 41 E HN 1.070 nan 8.360 nan 0.000 0.444 42 G N 3.869 112.669 108.800 0.001 0.000 2.157 42 G HA2 -0.190 3.771 3.960 0.002 0.000 0.248 42 G HA3 -0.190 3.771 3.960 0.002 0.000 0.248 42 G C -0.110 174.764 174.900 -0.043 0.000 0.979 42 G CA 0.220 45.315 45.100 -0.008 0.000 0.650 42 G HN 0.381 nan 8.290 nan 0.000 0.529 43 M N 0.131 119.688 119.600 -0.071 0.000 2.456 43 M HA 0.635 5.116 4.480 0.002 0.000 0.324 43 M C 0.451 176.637 176.300 -0.190 0.000 1.124 43 M CA -0.737 54.473 55.300 -0.150 0.000 0.959 43 M CB 1.751 34.241 32.600 -0.183 0.000 1.692 43 M HN 0.549 nan 8.290 nan 0.000 0.444 44 R N 0.904 121.237 120.500 -0.279 0.000 2.808 44 R HA 0.622 4.964 4.340 0.002 0.000 0.272 44 R C -1.676 174.430 176.300 -0.324 0.000 0.995 44 R CA -0.909 55.044 56.100 -0.244 0.000 0.917 44 R CB 2.207 32.339 30.300 -0.281 0.000 1.217 44 R HN 0.808 nan 8.270 nan 0.000 0.471 45 W N 2.247 123.351 121.300 -0.328 0.000 2.376 45 W HA 0.427 5.089 4.660 0.002 0.000 0.312 45 W C -0.178 176.268 176.519 -0.121 0.000 1.060 45 W CA -0.376 56.787 57.345 -0.303 0.000 1.221 45 W CB 1.963 31.306 29.460 -0.195 0.000 1.281 45 W HN 0.944 nan 8.180 nan 0.000 0.456 46 A N 4.441 126.711 122.820 -0.916 0.000 1.933 46 A HA 0.095 4.417 4.320 0.002 0.000 0.218 46 A C 1.500 179.045 177.584 -0.065 0.000 1.175 46 A CA 1.637 53.312 52.037 -0.604 0.000 0.628 46 A CB -1.190 17.336 19.000 -0.791 0.000 0.814 46 A HN 1.591 nan 8.150 nan 0.000 0.444 47 G N -0.154 108.256 108.800 -0.650 0.000 2.417 47 G HA2 -0.227 3.735 3.960 0.002 0.000 0.291 47 G HA3 -0.227 3.735 3.960 0.002 0.000 0.291 47 G C -0.344 174.540 174.900 -0.026 0.000 1.094 47 G CA 0.213 45.233 45.100 -0.133 0.000 1.146 47 G HN 0.708 nan 8.290 nan 0.000 0.519 48 N N -0.404 118.219 118.700 -0.129 0.000 2.444 48 N HA 0.529 5.271 4.740 0.002 0.000 0.255 48 N C 1.539 177.061 175.510 0.020 0.000 1.255 48 N CA 0.345 53.389 53.050 -0.011 0.000 0.933 48 N CB 0.717 39.190 38.487 -0.023 0.000 1.143 48 N HN 0.530 nan 8.380 nan 0.000 0.453 49 A N 0.720 123.546 122.820 0.010 0.000 2.081 49 A HA 0.041 4.363 4.320 0.002 0.000 0.214 49 A C 0.230 177.816 177.584 0.004 0.000 1.158 49 A CA 0.922 52.953 52.037 -0.011 0.000 0.724 49 A CB -0.576 18.380 19.000 -0.074 0.000 0.826 49 A HN 0.861 nan 8.150 nan 0.000 0.463 50 N N -2.753 115.952 118.700 0.008 0.000 2.927 50 N HA 0.314 5.055 4.740 0.002 0.000 0.248 50 N C -0.419 175.086 175.510 -0.009 0.000 1.443 50 N CA -0.401 52.655 53.050 0.010 0.000 0.870 50 N CB 0.378 38.873 38.487 0.012 0.000 1.444 50 N HN -0.168 nan 8.380 nan 0.000 0.519 51 E N -0.292 119.897 120.200 -0.017 0.000 2.107 51 E HA 0.013 4.364 4.350 0.002 0.000 0.191 51 E C 1.391 177.920 176.600 -0.118 0.000 0.982 51 E CA 0.718 57.092 56.400 -0.043 0.000 0.809 51 E CB -0.157 29.528 29.700 -0.025 0.000 0.756 51 E HN 0.518 nan 8.360 nan 0.000 0.459 52 L N 1.202 122.341 121.223 -0.140 0.000 2.017 52 L HA -0.173 4.168 4.340 0.002 0.000 0.208 52 L C 1.345 177.966 176.870 -0.415 0.000 1.073 52 L CA 1.811 56.474 54.840 -0.295 0.000 0.745 52 L CB -0.589 41.335 42.059 -0.225 0.000 0.894 52 L HN 0.048 nan 8.230 nan 0.000 0.432 53 N N 0.248 118.856 118.700 -0.153 0.000 2.166 53 N HA -0.118 4.623 4.740 0.002 0.000 0.186 53 N C 1.851 177.337 175.510 -0.040 0.000 1.019 53 N CA 1.525 54.578 53.050 0.004 0.000 0.856 53 N CB -0.597 37.928 38.487 0.064 0.000 0.993 53 N HN 0.531 nan 8.380 nan 0.000 0.426 54 A N 0.810 123.583 122.820 -0.078 0.000 1.933 54 A HA 0.009 4.331 4.320 0.002 0.000 0.218 54 A C 2.330 179.809 177.584 -0.175 0.000 1.175 54 A CA 1.935 53.920 52.037 -0.087 0.000 0.628 54 A CB -0.801 18.174 19.000 -0.041 0.000 0.814 54 A HN 0.322 nan 8.150 nan 0.000 0.444 55 A N -1.353 121.353 122.820 -0.191 0.000 1.898 55 A HA 0.002 4.323 4.320 0.002 0.000 0.216 55 A C 2.065 179.625 177.584 -0.040 0.000 1.181 55 A CA 1.444 53.373 52.037 -0.181 0.000 0.620 55 A CB -0.759 18.098 19.000 -0.237 0.000 0.819 55 A HN 0.517 nan 8.150 nan 0.000 0.442 56 Y N 0.122 120.423 120.300 0.000 0.000 2.165 56 Y HA -0.154 4.397 4.550 0.003 0.000 0.286 56 Y C 2.975 178.789 175.900 -0.143 0.000 1.155 56 Y CA 0.386 58.530 58.100 0.074 0.000 1.164 56 Y CB -1.222 37.270 38.460 0.053 0.000 0.978 56 Y HN 0.334 nan 8.280 nan 0.000 0.513 57 A N 0.073 122.815 122.820 -0.131 0.000 1.883 57 A HA -0.139 4.183 4.320 0.002 0.000 0.217 57 A C 2.539 179.638 177.584 -0.808 0.000 1.186 57 A CA 2.175 53.925 52.037 -0.480 0.000 0.624 57 A CB -1.265 17.373 19.000 -0.602 0.000 0.822 57 A HN 0.389 nan 8.150 nan 0.000 0.444 58 A N -0.343 121.981 122.820 -0.826 0.000 1.933 58 A HA -0.216 4.105 4.320 0.002 0.000 0.218 58 A C 1.948 179.478 177.584 -0.091 0.000 1.175 58 A CA 1.968 53.700 52.037 -0.508 0.000 0.628 58 A CB -0.572 18.319 19.000 -0.182 0.000 0.814 58 A HN 0.600 nan 8.150 nan 0.000 0.444 59 D N -0.193 120.205 120.400 -0.003 0.000 2.084 59 D HA -0.105 4.536 4.640 0.002 0.000 0.194 59 D C 2.117 178.509 176.300 0.153 0.000 0.990 59 D CA 1.746 55.840 54.000 0.156 0.000 0.826 59 D CB -0.554 40.458 40.800 0.353 0.000 0.971 59 D HN 0.306 nan 8.370 nan 0.000 0.453 60 G N -0.679 108.168 108.800 0.079 0.000 2.440 60 G HA2 -0.325 3.636 3.960 0.002 0.000 0.218 60 G HA3 -0.325 3.636 3.960 0.002 0.000 0.218 60 G C 1.694 176.620 174.900 0.042 0.000 1.154 60 G CA 1.009 46.127 45.100 0.031 0.000 0.767 60 G HN 0.393 nan 8.290 nan 0.000 0.552 61 Y N 1.910 122.168 120.300 -0.070 0.000 2.128 61 Y HA -0.049 4.502 4.550 0.002 0.000 0.284 61 Y C 2.967 178.879 175.900 0.019 0.000 1.154 61 Y CA 1.673 59.788 58.100 0.025 0.000 1.149 61 Y CB -0.303 38.248 38.460 0.151 0.000 0.976 61 Y HN 0.253 nan 8.280 nan 0.000 0.505 62 A N 0.383 123.331 122.820 0.214 0.000 1.933 62 A HA -0.191 4.130 4.320 0.002 0.000 0.218 62 A C 2.253 179.847 177.584 0.017 0.000 1.175 62 A CA 1.749 53.872 52.037 0.144 0.000 0.628 62 A CB -0.594 18.500 19.000 0.158 0.000 0.814 62 A HN 0.543 nan 8.150 nan 0.000 0.444 63 R N -0.654 119.846 120.500 -0.001 0.000 2.096 63 R HA -0.072 4.269 4.340 0.002 0.000 0.235 63 R C 1.772 177.870 176.300 -0.337 0.000 1.127 63 R CA 1.469 57.541 56.100 -0.047 0.000 0.968 63 R CB -0.276 30.066 30.300 0.070 0.000 0.861 63 R HN 0.456 nan 8.270 nan 0.000 0.440 64 I N 0.235 120.562 120.570 -0.405 0.000 2.494 64 I HA -0.085 4.087 4.170 0.002 0.000 0.250 64 I C 2.006 177.902 176.117 -0.368 0.000 1.112 64 I CA 1.211 62.189 61.300 -0.537 0.000 1.438 64 I CB -0.530 37.209 38.000 -0.435 0.000 1.111 64 I HN -0.015 nan 8.210 nan 0.000 0.431 65 K N 0.211 120.388 120.400 -0.371 0.000 2.242 65 K HA 0.156 4.478 4.320 0.002 0.000 0.200 65 K C 1.366 177.899 176.600 -0.112 0.000 1.050 65 K CA 1.301 57.388 56.287 -0.334 0.000 0.981 65 K CB 0.344 32.426 32.500 -0.698 0.000 0.795 65 K HN 0.337 nan 8.250 nan 0.000 0.477 66 G N -0.568 108.223 108.800 -0.016 0.000 3.288 66 G HA2 -0.093 3.869 3.960 0.002 0.000 0.195 66 G HA3 -0.093 3.869 3.960 0.002 0.000 0.195 66 G C 0.015 175.072 174.900 0.262 0.000 1.093 66 G CA 0.091 45.292 45.100 0.169 0.000 0.852 66 G HN 0.334 nan 8.290 nan 0.000 0.453 67 M N -0.609 119.129 119.600 0.230 0.000 3.084 67 M HA 0.782 5.264 4.480 0.002 0.000 0.273 67 M C -0.729 175.757 176.300 0.309 0.000 1.242 67 M CA -0.108 55.346 55.300 0.257 0.000 0.819 67 M CB 1.787 34.569 32.600 0.303 0.000 1.625 67 M HN 1.088 nan 8.290 nan 0.000 0.493 68 S N -0.116 115.740 115.700 0.261 0.000 2.656 68 S HA 0.843 5.315 4.470 0.002 0.000 0.273 68 S C -1.611 173.083 174.600 0.157 0.000 1.168 68 S CA -0.743 57.616 58.200 0.265 0.000 0.817 68 S CB 1.790 65.174 63.200 0.308 0.000 1.146 68 S HN 1.294 nan 8.310 nan 0.000 0.475 69 C N 1.745 121.117 119.300 0.121 0.000 2.535 69 C HA 0.802 5.264 4.460 0.002 0.000 0.319 69 C C -0.770 174.314 174.990 0.158 0.000 1.171 69 C CA -0.579 58.510 59.018 0.118 0.000 1.394 69 C CB -0.167 27.628 27.740 0.090 0.000 1.990 69 C HN 0.973 nan 8.230 nan 0.000 0.466 70 I N 6.855 127.519 120.570 0.157 0.000 2.433 70 I HA 0.661 4.832 4.170 0.002 0.000 0.292 70 I C -1.131 175.131 176.117 0.241 0.000 1.001 70 I CA -0.835 60.560 61.300 0.158 0.000 1.119 70 I CB 1.288 39.299 38.000 0.019 0.000 1.289 70 I HN 0.674 nan 8.210 nan 0.000 0.438 71 I N 6.989 127.742 120.570 0.305 0.000 2.406 71 I HA 0.426 4.597 4.170 0.002 0.000 0.290 71 I C 0.070 176.402 176.117 0.359 0.000 0.999 71 I CA -0.274 61.235 61.300 0.348 0.000 1.124 71 I CB 2.006 40.245 38.000 0.398 0.000 1.289 71 I HN 0.617 nan 8.210 nan 0.000 0.441 72 T N 0.501 115.239 114.554 0.307 0.000 2.831 72 T HA 0.494 4.845 4.350 0.002 0.000 0.287 72 T C -0.364 174.467 174.700 0.219 0.000 1.070 72 T CA -0.727 61.537 62.100 0.273 0.000 1.010 72 T CB 2.069 71.123 68.868 0.309 0.000 1.264 72 T HN 0.433 nan 8.240 nan 0.000 0.532 73 T N 0.214 114.888 114.554 0.200 0.000 2.925 73 T HA 0.534 4.886 4.350 0.002 0.000 0.285 73 T C -0.682 174.162 174.700 0.240 0.000 1.021 73 T CA -0.770 61.490 62.100 0.267 0.000 1.042 73 T CB 0.232 69.271 68.868 0.284 0.000 1.037 73 T HN 0.533 nan 8.240 nan 0.000 0.481 74 F N 3.652 123.719 119.950 0.195 0.000 2.604 74 F HA 0.301 4.830 4.527 0.002 0.000 0.390 74 F C 1.456 177.272 175.800 0.028 0.000 1.053 74 F CA 1.943 60.018 58.000 0.125 0.000 1.256 74 F CB -0.323 38.689 39.000 0.021 0.000 0.996 74 F HN 0.942 nan 8.300 nan 0.000 0.564 75 G N 3.854 112.124 108.800 -0.882 0.000 5.306 75 G HA2 -0.387 3.574 3.960 0.002 0.000 0.318 75 G HA3 -0.387 3.574 3.960 0.002 0.000 0.318 75 G C 1.035 175.502 174.900 -0.721 0.000 1.413 75 G CA 1.177 45.503 45.100 -1.290 0.000 0.981 75 G HN 1.593 nan 8.290 nan 0.000 0.788 76 V N -0.013 119.625 119.914 -0.460 0.000 2.515 76 V HA 0.339 4.460 4.120 0.002 0.000 0.250 76 V C 2.656 178.616 176.094 -0.223 0.000 1.058 76 V CA 2.615 64.703 62.300 -0.353 0.000 1.064 76 V CB -1.226 30.329 31.823 -0.447 0.000 0.675 76 V HN 1.529 nan 8.190 nan 0.000 0.461 77 G N 1.432 110.135 108.800 -0.161 0.000 2.417 77 G HA2 -0.155 3.806 3.960 0.002 0.000 0.212 77 G HA3 -0.155 3.806 3.960 0.002 0.000 0.212 77 G C 1.488 176.394 174.900 0.011 0.000 1.187 77 G CA 0.791 45.872 45.100 -0.030 0.000 0.804 77 G HN 0.749 nan 8.290 nan 0.000 0.534 78 E N 0.465 120.677 120.200 0.021 0.000 2.077 78 E HA -0.069 4.283 4.350 0.002 0.000 0.193 78 E C 2.380 179.021 176.600 0.068 0.000 0.989 78 E CA 0.753 57.247 56.400 0.158 0.000 0.800 78 E CB -0.490 29.283 29.700 0.121 0.000 0.746 78 E HN 0.410 nan 8.360 nan 0.000 0.452 79 L N 1.174 122.328 121.223 -0.115 0.000 2.141 79 L HA -0.094 4.248 4.340 0.002 0.000 0.209 79 L C 2.583 179.420 176.870 -0.055 0.000 1.094 79 L CA 0.999 55.777 54.840 -0.103 0.000 0.763 79 L CB -0.305 41.622 42.059 -0.219 0.000 0.908 79 L HN 0.170 nan 8.230 nan 0.000 0.437 80 S N 0.096 115.756 115.700 -0.066 0.000 2.399 80 S HA -0.147 4.325 4.470 0.002 0.000 0.231 80 S C 2.019 176.581 174.600 -0.063 0.000 1.022 80 S CA 1.250 59.418 58.200 -0.053 0.000 0.983 80 S CB -0.149 63.020 63.200 -0.051 0.000 0.803 80 S HN 0.509 nan 8.310 nan 0.000 0.480 81 A N 0.803 123.588 122.820 -0.058 0.000 2.169 81 A HA 0.248 4.570 4.320 0.002 0.000 0.212 81 A C 1.873 179.400 177.584 -0.095 0.000 1.153 81 A CA 0.307 52.268 52.037 -0.127 0.000 0.756 81 A CB -0.402 18.464 19.000 -0.224 0.000 0.813 81 A HN 0.427 nan 8.150 nan 0.000 0.471 82 L N -0.348 120.866 121.223 -0.016 0.000 2.083 82 L HA -0.205 4.136 4.340 0.002 0.000 0.209 82 L C 2.442 179.327 176.870 0.025 0.000 1.083 82 L CA 1.776 56.629 54.840 0.022 0.000 0.752 82 L CB -0.651 41.437 42.059 0.047 0.000 0.899 82 L HN 0.503 nan 8.230 nan 0.000 0.433 83 N N 0.555 119.292 118.700 0.062 0.000 2.166 83 N HA -0.138 4.603 4.740 0.002 0.000 0.186 83 N C 1.799 177.414 175.510 0.174 0.000 1.019 83 N CA 1.478 54.651 53.050 0.206 0.000 0.856 83 N CB -0.165 38.481 38.487 0.266 0.000 0.993 83 N HN 0.235 nan 8.380 nan 0.000 0.426 84 G N 0.797 109.579 108.800 -0.030 0.000 2.433 84 G HA2 -0.155 3.807 3.960 0.002 0.000 0.216 84 G HA3 -0.155 3.807 3.960 0.002 0.000 0.216 84 G C 1.407 176.288 174.900 -0.031 0.000 1.186 84 G CA 0.740 45.828 45.100 -0.020 0.000 0.779 84 G HN 0.254 nan 8.290 nan 0.000 0.543 85 I N 2.040 122.565 120.570 -0.075 0.000 2.208 85 I HA -0.162 4.009 4.170 0.002 0.000 0.245 85 I C 3.272 179.307 176.117 -0.135 0.000 1.097 85 I CA 1.291 62.557 61.300 -0.057 0.000 1.363 85 I CB -1.401 36.607 38.000 0.013 0.000 1.051 85 I HN 0.265 nan 8.210 nan 0.000 0.413 86 A N 1.019 123.692 122.820 -0.244 0.000 1.902 86 A HA -0.101 4.221 4.320 0.002 0.000 0.217 86 A C 2.519 179.490 177.584 -1.022 0.000 1.181 86 A CA 1.874 53.593 52.037 -0.530 0.000 0.623 86 A CB -1.320 17.364 19.000 -0.526 0.000 0.818 86 A HN 0.439 nan 8.150 nan 0.000 0.443 87 G N -0.890 107.195 108.800 -1.192 0.000 2.422 87 G HA2 -0.110 3.851 3.960 0.002 0.000 0.218 87 G HA3 -0.110 3.851 3.960 0.002 0.000 0.218 87 G C 1.778 176.414 174.900 -0.439 0.000 1.146 87 G CA 1.252 45.643 45.100 -1.182 0.000 0.769 87 G HN 0.491 nan 8.290 nan 0.000 0.547 88 S N -0.457 115.099 115.700 -0.239 0.000 2.383 88 S HA -0.114 4.357 4.470 0.002 0.000 0.227 88 S C 1.923 176.466 174.600 -0.095 0.000 1.026 88 S CA 1.030 59.174 58.200 -0.094 0.000 0.981 88 S CB -0.400 62.792 63.200 -0.013 0.000 0.818 88 S HN 0.531 nan 8.310 nan 0.000 0.472 89 Y N 2.261 122.424 120.300 -0.229 0.000 2.145 89 Y HA -0.121 4.430 4.550 0.002 0.000 0.286 89 Y C 2.446 178.237 175.900 -0.182 0.000 1.145 89 Y CA 1.158 59.137 58.100 -0.201 0.000 1.148 89 Y CB -0.645 37.692 38.460 -0.205 0.000 0.981 89 Y HN 0.224 nan 8.280 nan 0.000 0.507 90 A N 0.110 122.884 122.820 -0.076 0.000 1.933 90 A HA -0.161 4.160 4.320 0.002 0.000 0.218 90 A C 1.847 179.484 177.584 0.089 0.000 1.175 90 A CA 1.881 53.925 52.037 0.011 0.000 0.628 90 A CB -0.483 18.518 19.000 0.002 0.000 0.814 90 A HN 0.613 nan 8.150 nan 0.000 0.444 91 E N -0.905 119.315 120.200 0.033 0.000 2.444 91 E HA 0.076 4.427 4.350 0.002 0.000 0.191 91 E C -0.913 175.784 176.600 0.162 0.000 1.041 91 E CA -0.203 56.252 56.400 0.090 0.000 0.883 91 E CB -0.169 29.537 29.700 0.010 0.000 1.024 91 E HN 0.732 nan 8.360 nan 0.000 0.470 92 H N -0.465 118.525 119.070 -0.133 0.000 2.827 92 H HA -0.111 4.447 4.556 0.002 0.000 0.330 92 H C -0.825 174.409 175.328 -0.157 0.000 1.236 92 H CA -0.019 55.936 56.048 -0.155 0.000 1.165 92 H CB -1.721 27.979 29.762 -0.104 0.000 1.532 92 H HN -0.056 nan 8.280 nan 0.000 0.434 93 V N 0.354 120.250 119.914 -0.031 0.000 2.448 93 V HA 0.389 4.510 4.120 0.002 0.000 0.295 93 V C 1.043 177.135 176.094 -0.004 0.000 1.025 93 V CA -0.137 62.158 62.300 -0.007 0.000 0.859 93 V CB 2.017 33.865 31.823 0.042 0.000 0.988 93 V HN 0.564 nan 8.190 nan 0.000 0.431 94 G N 3.952 112.756 108.800 0.008 0.000 2.519 94 G HA2 0.460 4.421 3.960 0.002 0.000 0.306 94 G HA3 0.460 4.421 3.960 0.002 0.000 0.306 94 G C -0.507 174.452 174.900 0.098 0.000 0.965 94 G CA -0.059 45.068 45.100 0.045 0.000 1.291 94 G HN 0.533 nan 8.290 nan 0.000 0.450 95 V N 4.289 124.259 119.914 0.093 0.000 2.409 95 V HA 0.276 4.397 4.120 0.002 0.000 0.291 95 V C -0.132 176.035 176.094 0.122 0.000 1.020 95 V CA -0.949 61.415 62.300 0.106 0.000 0.848 95 V CB 1.575 33.444 31.823 0.076 0.000 0.990 95 V HN 0.615 nan 8.190 nan 0.000 0.430 96 L N 5.283 126.582 121.223 0.126 0.000 2.283 96 L HA 0.404 4.745 4.340 0.002 0.000 0.287 96 L C 0.017 176.981 176.870 0.157 0.000 1.073 96 L CA 0.335 55.248 54.840 0.123 0.000 0.822 96 L CB 0.220 42.333 42.059 0.090 0.000 1.186 96 L HN 0.740 nan 8.230 nan 0.000 0.436 97 H N 4.874 123.960 119.070 0.027 0.000 2.690 97 H HA 0.446 5.003 4.556 0.002 0.000 0.289 97 H C -1.165 174.081 175.328 -0.137 0.000 1.089 97 H CA -0.929 55.113 56.048 -0.011 0.000 1.299 97 H CB 0.893 30.677 29.762 0.038 0.000 1.405 97 H HN 0.491 nan 8.280 nan 0.000 0.463 98 V N 6.632 126.573 119.914 0.045 0.000 2.439 98 V HA 0.180 4.301 4.120 0.002 0.000 0.282 98 V C -0.174 175.818 176.094 -0.171 0.000 1.039 98 V CA -0.617 61.602 62.300 -0.135 0.000 0.913 98 V CB 1.492 33.296 31.823 -0.030 0.000 0.983 98 V HN 0.484 nan 8.190 nan 0.000 0.460 99 V N 3.477 123.188 119.914 -0.339 0.000 2.540 99 V HA 0.637 4.758 4.120 0.002 0.000 0.302 99 V C 0.644 176.708 176.094 -0.050 0.000 1.035 99 V CA -0.569 61.609 62.300 -0.202 0.000 0.873 99 V CB 1.870 33.490 31.823 -0.337 0.000 0.992 99 V HN 0.950 nan 8.190 nan 0.000 0.428 100 G N 3.219 112.068 108.800 0.081 0.000 2.355 100 G HA2 0.550 4.511 3.960 0.002 0.000 0.276 100 G HA3 0.550 4.511 3.960 0.002 0.000 0.276 100 G C -0.333 174.653 174.900 0.144 0.000 1.198 100 G CA -0.070 45.104 45.100 0.125 0.000 0.876 100 G HN 1.007 nan 8.290 nan 0.000 0.478 101 V N 0.764 120.670 119.914 -0.012 0.000 3.046 101 V HA 0.821 4.942 4.120 0.002 0.000 0.316 101 V C -2.671 173.076 176.094 -0.579 0.000 1.104 101 V CA -2.934 59.207 62.300 -0.264 0.000 1.006 101 V CB 2.199 33.973 31.823 -0.083 0.000 1.058 101 V HN 0.487 nan 8.190 nan 0.000 0.440 102 P HA 0.167 nan 4.420 nan 0.000 0.268 102 P C -0.001 177.063 177.300 -0.393 0.000 1.208 102 P CA 0.274 62.908 63.100 -0.776 0.000 0.777 102 P CB 0.284 31.474 31.700 -0.850 0.000 0.875 103 S N 2.155 117.738 115.700 -0.195 0.000 2.576 103 S HA 0.041 4.512 4.470 0.002 0.000 0.272 103 S C 1.503 175.972 174.600 -0.218 0.000 1.352 103 S CA -0.379 57.735 58.200 -0.143 0.000 1.021 103 S CB -0.134 63.030 63.200 -0.060 0.000 0.887 103 S HN 0.212 nan 8.310 nan 0.000 0.542 104 I N 2.229 122.701 120.570 -0.164 0.000 2.151 104 I HA -0.194 3.977 4.170 0.002 0.000 0.243 104 I C 2.865 178.879 176.117 -0.172 0.000 1.080 104 I CA 2.108 63.307 61.300 -0.168 0.000 1.339 104 I CB -2.289 35.645 38.000 -0.109 0.000 1.039 104 I HN 0.960 nan 8.210 nan 0.000 0.409 105 S N 1.379 117.003 115.700 -0.127 0.000 2.383 105 S HA -0.062 4.409 4.470 0.002 0.000 0.227 105 S C 2.260 176.782 174.600 -0.130 0.000 1.026 105 S CA 0.901 59.040 58.200 -0.103 0.000 0.981 105 S CB -0.625 62.538 63.200 -0.062 0.000 0.818 105 S HN 0.406 nan 8.310 nan 0.000 0.472 106 A N 1.957 124.677 122.820 -0.166 0.000 1.902 106 A HA -0.138 4.184 4.320 0.002 0.000 0.217 106 A C 2.364 179.710 177.584 -0.398 0.000 1.181 106 A CA 1.573 53.493 52.037 -0.194 0.000 0.623 106 A CB -0.791 18.118 19.000 -0.152 0.000 0.818 106 A HN 0.679 nan 8.150 nan 0.000 0.443 107 Q N -0.632 118.779 119.800 -0.648 0.000 2.079 107 Q HA -0.030 4.312 4.340 0.002 0.000 0.200 107 Q C 2.435 178.224 176.000 -0.351 0.000 0.974 107 Q CA 1.224 56.453 55.803 -0.957 0.000 0.840 107 Q CB -0.391 27.828 28.738 -0.864 0.000 0.898 107 Q HN 0.661 nan 8.270 nan 0.000 0.430 108 A N 2.631 125.322 122.820 -0.215 0.000 1.902 108 A HA -0.192 4.130 4.320 0.002 0.000 0.217 108 A C 1.974 179.534 177.584 -0.040 0.000 1.181 108 A CA 1.645 53.626 52.037 -0.094 0.000 0.623 108 A CB -0.407 18.546 19.000 -0.078 0.000 0.818 108 A HN 0.313 nan 8.150 nan 0.000 0.443 109 K N -0.261 120.115 120.400 -0.040 0.000 2.505 109 K HA 0.027 4.349 4.320 0.002 0.000 0.192 109 K C -0.371 176.266 176.600 0.062 0.000 1.025 109 K CA 0.619 56.911 56.287 0.008 0.000 1.086 109 K CB -0.152 32.350 32.500 0.004 0.000 0.840 109 K HN 0.573 nan 8.250 nan 0.000 0.514 110 Q N 1.175 121.040 119.800 0.108 0.000 2.453 110 Q HA -0.148 4.193 4.340 0.002 0.000 0.294 110 Q C -0.666 175.498 176.000 0.272 0.000 1.295 110 Q CA 0.420 56.399 55.803 0.294 0.000 0.853 110 Q CB -1.971 26.889 28.738 0.203 0.000 1.193 110 Q HN 0.469 nan 8.270 nan 0.000 0.461 111 L N 0.614 121.987 121.223 0.251 0.000 2.525 111 L HA 0.018 4.360 4.340 0.002 0.000 0.278 111 L C 1.171 178.194 176.870 0.254 0.000 1.218 111 L CA 0.099 55.064 54.840 0.208 0.000 0.878 111 L CB 0.125 42.281 42.059 0.162 0.000 1.127 111 L HN 0.338 nan 8.230 nan 0.000 0.492 112 L N 5.514 126.833 121.223 0.159 0.000 2.376 112 L HA 0.198 4.540 4.340 0.002 0.000 0.250 112 L C 0.070 177.040 176.870 0.167 0.000 1.335 112 L CA -0.113 54.805 54.840 0.130 0.000 1.214 112 L CB -0.333 41.777 42.059 0.086 0.000 1.395 112 L HN 0.510 nan 8.230 nan 0.000 0.424 113 L N 1.960 123.328 121.223 0.241 0.000 2.456 113 L HA 0.257 4.599 4.340 0.002 0.000 0.257 113 L C 0.540 177.610 176.870 0.333 0.000 1.162 113 L CA -0.999 54.038 54.840 0.328 0.000 0.808 113 L CB 0.514 42.852 42.059 0.464 0.000 1.136 113 L HN 0.451 nan 8.230 nan 0.000 0.466 114 H N 0.455 119.589 119.070 0.106 0.000 2.771 114 H HA 0.018 4.576 4.556 0.003 0.000 0.364 114 H C 0.010 175.431 175.328 0.154 0.000 1.133 114 H CA -0.169 55.883 56.048 0.006 0.000 1.423 114 H CB 0.133 29.749 29.762 -0.243 0.000 1.425 114 H HN 0.679 nan 8.280 nan 0.000 0.606 115 H N -1.580 117.619 119.070 0.216 0.000 3.109 115 H HA -0.175 4.383 4.556 0.003 0.000 0.245 115 H C 0.155 175.718 175.328 0.391 0.000 1.187 115 H CA 1.037 57.218 56.048 0.222 0.000 1.136 115 H CB -2.597 27.311 29.762 0.242 0.000 1.243 115 H HN 0.962 nan 8.280 nan 0.000 0.328 116 T N -2.665 112.157 114.554 0.447 0.000 2.949 116 T HA 0.657 5.008 4.350 0.002 0.000 0.287 116 T C 1.525 176.374 174.700 0.249 0.000 1.034 116 T CA -0.918 61.422 62.100 0.399 0.000 1.018 116 T CB 1.652 70.614 68.868 0.157 0.000 1.135 116 T HN 0.108 nan 8.240 nan 0.000 0.532 117 L N 0.810 122.127 121.223 0.158 0.000 2.599 117 L HA 0.285 4.627 4.340 0.002 0.000 0.230 117 L C 2.023 178.916 176.870 0.037 0.000 1.141 117 L CA 0.443 55.339 54.840 0.094 0.000 0.877 117 L CB -1.017 41.063 42.059 0.035 0.000 1.009 117 L HN 1.213 nan 8.230 nan 0.000 0.447 118 G N 1.514 110.327 108.800 0.022 0.000 2.148 118 G HA2 -0.325 3.636 3.960 0.002 0.000 0.254 118 G HA3 -0.325 3.636 3.960 0.002 0.000 0.254 118 G C 0.453 175.342 174.900 -0.018 0.000 0.981 118 G CA 0.614 45.723 45.100 0.015 0.000 0.670 118 G HN 0.633 nan 8.290 nan 0.000 0.528 119 N N -0.332 118.331 118.700 -0.063 0.000 2.177 119 N HA 0.402 5.143 4.740 0.002 0.000 0.218 119 N C 1.536 176.987 175.510 -0.098 0.000 1.182 119 N CA 0.605 53.616 53.050 -0.066 0.000 0.882 119 N CB -0.082 38.367 38.487 -0.064 0.000 1.052 119 N HN 1.475 nan 8.380 nan 0.000 0.519 120 G N 0.486 109.182 108.800 -0.172 0.000 2.187 120 G HA2 -0.314 3.647 3.960 0.002 0.000 0.261 120 G HA3 -0.314 3.647 3.960 0.002 0.000 0.261 120 G C -0.577 174.156 174.900 -0.278 0.000 1.000 120 G CA 0.543 45.506 45.100 -0.229 0.000 0.718 120 G HN 0.631 nan 8.290 nan 0.000 0.519 121 D N -0.539 119.671 120.400 -0.317 0.000 2.380 121 D HA 0.485 5.127 4.640 0.002 0.000 0.230 121 D C 0.864 176.983 176.300 -0.301 0.000 1.154 121 D CA -0.937 52.936 54.000 -0.211 0.000 0.859 121 D CB -0.169 40.526 40.800 -0.174 0.000 1.045 121 D HN 0.089 nan 8.370 nan 0.000 0.495 122 F N 1.197 121.152 119.950 0.008 0.000 2.765 122 F HA 0.055 4.583 4.527 0.001 0.000 0.302 122 F C 2.388 178.262 175.800 0.122 0.000 1.111 122 F CA 0.235 58.295 58.000 0.099 0.000 1.359 122 F CB 0.278 39.256 39.000 -0.037 0.000 1.097 122 F HN 0.380 nan 8.300 nan 0.000 0.577 123 T N -4.292 110.337 114.554 0.124 0.000 3.037 123 T HA -0.004 4.347 4.350 0.002 0.000 0.251 123 T C 1.983 176.640 174.700 -0.071 0.000 1.079 123 T CA 0.759 62.907 62.100 0.081 0.000 1.067 123 T CB -0.443 68.442 68.868 0.028 0.000 0.948 123 T HN 0.120 nan 8.240 nan 0.000 0.496 124 V N 0.788 120.538 119.914 -0.273 0.000 2.332 124 V HA -0.064 4.057 4.120 0.002 0.000 0.248 124 V C 1.989 177.891 176.094 -0.320 0.000 1.055 124 V CA 1.788 63.853 62.300 -0.391 0.000 1.038 124 V CB -0.849 30.630 31.823 -0.574 0.000 0.651 124 V HN 0.514 nan 8.190 nan 0.000 0.450 125 F N 0.010 119.920 119.950 -0.065 0.000 2.234 125 F HA 0.041 4.569 4.527 0.002 0.000 0.296 125 F C 2.365 178.100 175.800 -0.108 0.000 1.089 125 F CA 1.443 59.376 58.000 -0.111 0.000 1.343 125 F CB -1.441 37.425 39.000 -0.224 0.000 1.040 125 F HN 0.368 nan 8.300 nan 0.000 0.498 126 H N 0.398 119.427 119.070 -0.069 0.000 2.319 126 H HA -0.184 4.373 4.556 0.002 0.000 0.299 126 H C 2.548 177.663 175.328 -0.355 0.000 1.092 126 H CA 1.597 57.418 56.048 -0.378 0.000 1.302 126 H CB 0.077 29.773 29.762 -0.110 0.000 1.373 126 H HN 0.063 nan 8.280 nan 0.000 0.497 127 R N 0.007 120.349 120.500 -0.263 0.000 2.096 127 R HA -0.165 4.176 4.340 0.002 0.000 0.240 127 R C 2.751 178.935 176.300 -0.193 0.000 1.139 127 R CA 2.139 58.072 56.100 -0.279 0.000 0.952 127 R CB -0.117 30.061 30.300 -0.204 0.000 0.854 127 R HN 0.420 nan 8.270 nan 0.000 0.436 128 M N -0.982 118.546 119.600 -0.120 0.000 2.080 128 M HA -0.185 4.296 4.480 0.002 0.000 0.260 128 M C 2.274 178.514 176.300 -0.100 0.000 1.068 128 M CA 1.728 56.986 55.300 -0.070 0.000 1.109 128 M CB -0.192 32.421 32.600 0.020 0.000 1.342 128 M HN 0.081 nan 8.290 nan 0.000 0.405 129 S N 0.245 115.858 115.700 -0.145 0.000 2.447 129 S HA -0.028 4.443 4.470 0.002 0.000 0.233 129 S C 1.951 176.450 174.600 -0.167 0.000 1.006 129 S CA 0.999 59.108 58.200 -0.152 0.000 0.957 129 S CB -0.303 62.739 63.200 -0.263 0.000 0.773 129 S HN 0.534 nan 8.310 nan 0.000 0.507 130 A N 2.394 125.090 122.820 -0.208 0.000 2.019 130 A HA -0.126 4.195 4.320 0.002 0.000 0.219 130 A C 1.857 179.348 177.584 -0.155 0.000 1.164 130 A CA 1.234 53.175 52.037 -0.160 0.000 0.644 130 A CB -0.484 18.393 19.000 -0.206 0.000 0.805 130 A HN 0.485 nan 8.150 nan 0.000 0.449 131 N N 0.109 118.706 118.700 -0.171 0.000 2.309 131 N HA -0.074 4.667 4.740 0.002 0.000 0.182 131 N C 1.235 176.537 175.510 -0.347 0.000 1.018 131 N CA 1.679 54.608 53.050 -0.202 0.000 0.876 131 N CB -0.130 38.267 38.487 -0.151 0.000 0.972 131 N HN 0.815 nan 8.380 nan 0.000 0.434 132 I N -3.021 117.343 120.570 -0.344 0.000 3.833 132 I HA 0.348 4.519 4.170 0.002 0.000 0.328 132 I C -0.550 175.367 176.117 -0.334 0.000 1.554 132 I CA -0.362 60.617 61.300 -0.536 0.000 1.116 132 I CB 0.447 38.267 38.000 -0.301 0.000 1.182 132 I HN -0.284 nan 8.210 nan 0.000 0.459 133 S N 0.937 116.526 115.700 -0.186 0.000 2.513 133 S HA 0.282 4.753 4.470 0.002 0.000 0.299 133 S C 0.642 175.348 174.600 0.175 0.000 1.087 133 S CA -0.432 57.822 58.200 0.090 0.000 1.012 133 S CB 2.696 65.964 63.200 0.112 0.000 1.044 133 S HN 0.328 nan 8.310 nan 0.000 0.485 134 E N 1.832 122.191 120.200 0.264 0.000 2.077 134 E HA -0.061 4.291 4.350 0.002 0.000 0.193 134 E C 0.688 177.366 176.600 0.130 0.000 0.989 134 E CA 1.475 57.996 56.400 0.202 0.000 0.800 134 E CB 0.193 29.968 29.700 0.126 0.000 0.746 134 E HN 0.578 nan 8.360 nan 0.000 0.452 135 T N -1.816 112.814 114.554 0.128 0.000 2.792 135 T HA 0.541 4.893 4.350 0.002 0.000 0.303 135 T C -1.314 173.479 174.700 0.154 0.000 1.310 135 T CA -0.177 61.993 62.100 0.116 0.000 1.007 135 T CB 1.263 70.191 68.868 0.100 0.000 1.335 135 T HN 0.200 nan 8.240 nan 0.000 0.504 136 T N -0.436 114.221 114.554 0.172 0.000 2.901 136 T HA 0.887 5.238 4.350 0.002 0.000 0.293 136 T C -1.101 173.722 174.700 0.206 0.000 1.084 136 T CA -0.605 61.650 62.100 0.259 0.000 1.008 136 T CB 1.646 70.751 68.868 0.394 0.000 1.170 136 T HN 1.131 nan 8.240 nan 0.000 0.509 137 A N 1.807 124.724 122.820 0.162 0.000 2.459 137 A HA 0.745 5.066 4.320 0.002 0.000 0.296 137 A C -0.958 176.609 177.584 -0.029 0.000 1.039 137 A CA -0.823 51.257 52.037 0.072 0.000 0.698 137 A CB 1.740 20.765 19.000 0.042 0.000 1.261 137 A HN 1.001 nan 8.150 nan 0.000 0.405 138 M N 4.342 123.917 119.600 -0.043 0.000 2.078 138 M HA 0.506 4.988 4.480 0.002 0.000 0.320 138 M C -1.294 174.989 176.300 -0.029 0.000 0.969 138 M CA -0.776 54.473 55.300 -0.085 0.000 0.929 138 M CB 0.397 32.943 32.600 -0.091 0.000 1.504 138 M HN 0.523 nan 8.290 nan 0.000 0.419 139 I N 4.954 125.494 120.570 -0.049 0.000 2.471 139 I HA 0.198 4.369 4.170 0.002 0.000 0.286 139 I C 1.046 177.136 176.117 -0.045 0.000 1.079 139 I CA 0.383 61.656 61.300 -0.045 0.000 1.398 139 I CB 0.358 38.323 38.000 -0.059 0.000 1.403 139 I HN 0.932 nan 8.210 nan 0.000 0.530 140 T N -0.100 114.432 114.554 -0.037 0.000 2.969 140 T HA 0.137 4.488 4.350 0.002 0.000 0.258 140 T C 0.184 174.859 174.700 -0.042 0.000 0.962 140 T CA -0.209 61.866 62.100 -0.041 0.000 0.903 140 T CB 0.418 69.270 68.868 -0.028 0.000 1.177 140 T HN 0.425 nan 8.240 nan 0.000 0.511 141 D N 0.515 120.891 120.400 -0.041 0.000 2.549 141 D HA 0.387 5.029 4.640 0.002 0.000 0.251 141 D C 0.726 176.994 176.300 -0.054 0.000 1.153 141 D CA -0.899 53.076 54.000 -0.042 0.000 0.861 141 D CB 1.545 42.325 40.800 -0.033 0.000 1.207 141 D HN -0.013 nan 8.370 nan 0.000 0.543 142 I N 4.072 124.607 120.570 -0.058 0.000 2.335 142 I HA -0.153 4.019 4.170 0.002 0.000 0.251 142 I C 1.914 177.981 176.117 -0.083 0.000 1.129 142 I CA 1.650 62.907 61.300 -0.073 0.000 1.402 142 I CB -0.066 37.895 38.000 -0.065 0.000 1.069 142 I HN 0.536 nan 8.210 nan 0.000 0.424 143 A N -1.018 121.764 122.820 -0.064 0.000 2.067 143 A HA -0.151 4.170 4.320 0.002 0.000 0.219 143 A C 2.145 179.689 177.584 -0.067 0.000 1.158 143 A CA 2.029 54.029 52.037 -0.061 0.000 0.661 143 A CB -1.036 17.938 19.000 -0.043 0.000 0.801 143 A HN 0.552 nan 8.150 nan 0.000 0.452 144 T N -4.748 109.768 114.554 -0.064 0.000 3.040 144 T HA 0.540 4.891 4.350 0.002 0.000 0.266 144 T C 1.622 176.278 174.700 -0.073 0.000 1.005 144 T CA 0.772 62.837 62.100 -0.057 0.000 0.906 144 T CB 0.252 69.100 68.868 -0.033 0.000 1.082 144 T HN 0.398 nan 8.240 nan 0.000 0.531 145 A N 3.085 125.845 122.820 -0.100 0.000 1.883 145 A HA 0.106 4.427 4.320 0.002 0.000 0.217 145 A C 0.094 177.580 177.584 -0.163 0.000 1.186 145 A CA 1.290 53.258 52.037 -0.116 0.000 0.624 145 A CB -1.628 17.296 19.000 -0.127 0.000 0.822 145 A HN 0.447 nan 8.150 nan 0.000 0.444 146 P HA -0.176 nan 4.420 nan 0.000 0.215 146 P C 1.787 179.048 177.300 -0.065 0.000 1.157 146 P CA 2.129 64.976 63.100 -0.422 0.000 0.874 146 P CB -0.171 31.173 31.700 -0.594 0.000 0.790 147 A N -0.119 122.674 122.820 -0.045 0.000 1.908 147 A HA -0.232 4.090 4.320 0.002 0.000 0.218 147 A C 2.232 179.832 177.584 0.026 0.000 1.181 147 A CA 1.623 53.668 52.037 0.013 0.000 0.627 147 A CB -1.136 17.864 19.000 0.001 0.000 0.818 147 A HN 0.094 nan 8.150 nan 0.000 0.445 148 E N -0.148 120.054 120.200 0.004 0.000 2.072 148 E HA -0.124 4.227 4.350 0.002 0.000 0.191 148 E C 2.017 178.635 176.600 0.031 0.000 0.985 148 E CA 0.946 57.355 56.400 0.015 0.000 0.801 148 E CB -0.358 29.340 29.700 -0.003 0.000 0.750 148 E HN 0.731 nan 8.360 nan 0.000 0.452 149 I N 1.625 122.219 120.570 0.040 0.000 2.127 149 I HA -0.292 3.879 4.170 0.002 0.000 0.241 149 I C 1.913 178.083 176.117 0.088 0.000 1.075 149 I CA 1.308 62.652 61.300 0.072 0.000 1.334 149 I CB -0.276 37.814 38.000 0.151 0.000 1.040 149 I HN -0.029 nan 8.210 nan 0.000 0.405 150 D N 0.352 120.825 120.400 0.122 0.000 2.123 150 D HA -0.211 4.430 4.640 0.002 0.000 0.196 150 D C 2.170 178.513 176.300 0.072 0.000 0.992 150 D CA 1.092 55.149 54.000 0.095 0.000 0.833 150 D CB -0.357 40.508 40.800 0.109 0.000 0.954 150 D HN 0.252 nan 8.370 nan 0.000 0.455 151 R N 0.242 120.783 120.500 0.067 0.000 2.081 151 R HA -0.118 4.223 4.340 0.002 0.000 0.235 151 R C 2.136 178.478 176.300 0.070 0.000 1.131 151 R CA 1.459 57.598 56.100 0.064 0.000 0.960 151 R CB -0.447 29.887 30.300 0.056 0.000 0.856 151 R HN 0.180 nan 8.270 nan 0.000 0.436 152 C N 0.300 119.639 119.300 0.064 0.000 2.453 152 C HA -0.023 4.438 4.460 0.002 0.000 0.277 152 C C 2.586 177.622 174.990 0.077 0.000 1.262 152 C CA 0.457 59.516 59.018 0.068 0.000 1.718 152 C CB -0.773 26.997 27.740 0.050 0.000 2.031 152 C HN 0.528 nan 8.230 nan 0.000 0.480 153 I N 0.589 121.199 120.570 0.067 0.000 2.127 153 I HA -0.244 3.927 4.170 0.002 0.000 0.241 153 I C 2.870 179.052 176.117 0.108 0.000 1.075 153 I CA 1.688 63.031 61.300 0.072 0.000 1.334 153 I CB -0.609 37.411 38.000 0.033 0.000 1.040 153 I HN 0.351 nan 8.210 nan 0.000 0.405 154 R N 0.608 121.168 120.500 0.100 0.000 2.094 154 R HA -0.199 4.142 4.340 0.002 0.000 0.239 154 R C 2.270 178.661 176.300 0.151 0.000 1.137 154 R CA 2.443 58.621 56.100 0.131 0.000 0.943 154 R CB -0.475 29.887 30.300 0.104 0.000 0.850 154 R HN 0.254 nan 8.270 nan 0.000 0.433 155 T N 0.182 114.806 114.554 0.116 0.000 2.746 155 T HA -0.119 4.233 4.350 0.002 0.000 0.267 155 T C 1.738 176.502 174.700 0.106 0.000 1.039 155 T CA 1.917 64.079 62.100 0.103 0.000 1.142 155 T CB -0.397 68.525 68.868 0.091 0.000 0.866 155 T HN 0.432 nan 8.240 nan 0.000 0.444 156 T N 0.788 115.415 114.554 0.121 0.000 2.720 156 T HA -0.142 4.209 4.350 0.002 0.000 0.268 156 T C 1.615 176.392 174.700 0.130 0.000 1.037 156 T CA 1.441 63.614 62.100 0.121 0.000 1.144 156 T CB -0.434 68.515 68.868 0.135 0.000 0.864 156 T HN 0.472 nan 8.240 nan 0.000 0.444 157 Y N 1.872 122.202 120.300 0.050 0.000 2.206 157 Y HA -0.026 4.525 4.550 0.002 0.000 0.292 157 Y C 2.434 178.365 175.900 0.052 0.000 1.123 157 Y CA 0.863 58.990 58.100 0.045 0.000 1.142 157 Y CB -0.431 38.055 38.460 0.044 0.000 1.006 157 Y HN 0.087 nan 8.280 nan 0.000 0.518 158 V N -1.956 117.974 119.914 0.028 0.000 2.548 158 V HA -0.110 4.011 4.120 0.002 0.000 0.249 158 V C 1.894 177.983 176.094 -0.008 0.000 1.055 158 V CA 2.247 64.533 62.300 -0.023 0.000 1.065 158 V CB -1.504 30.380 31.823 0.101 0.000 0.681 158 V HN 0.570 nan 8.190 nan 0.000 0.462 159 T N -4.400 110.166 114.554 0.021 0.000 3.044 159 T HA 0.076 4.427 4.350 0.002 0.000 0.250 159 T C 0.984 175.714 174.700 0.050 0.000 1.081 159 T CA 0.351 62.488 62.100 0.061 0.000 1.040 159 T CB -0.229 68.660 68.868 0.034 0.000 0.962 159 T HN 0.441 nan 8.240 nan 0.000 0.506 160 Q N 0.849 120.611 119.800 -0.064 0.000 2.439 160 Q HA -0.141 4.201 4.340 0.002 0.000 0.325 160 Q C -0.458 175.465 176.000 -0.127 0.000 1.372 160 Q CA 0.848 56.569 55.803 -0.137 0.000 0.909 160 Q CB -1.376 27.166 28.738 -0.328 0.000 1.167 160 Q HN 0.722 nan 8.270 nan 0.000 0.418 161 R N -0.590 119.858 120.500 -0.086 0.000 2.808 161 R HA 0.522 4.864 4.340 0.002 0.000 0.272 161 R C -2.527 173.790 176.300 0.029 0.000 0.995 161 R CA -2.120 53.912 56.100 -0.114 0.000 0.917 161 R CB 1.745 31.898 30.300 -0.245 0.000 1.217 161 R HN -0.126 nan 8.270 nan 0.000 0.471 162 P HA 0.073 nan 4.420 nan 0.000 0.269 162 P C -0.978 176.425 177.300 0.172 0.000 1.209 162 P CA -0.168 63.017 63.100 0.142 0.000 0.776 162 P CB 0.659 32.455 31.700 0.160 0.000 0.876 163 V N 2.926 122.944 119.914 0.172 0.000 2.789 163 V HA 0.339 4.460 4.120 0.002 0.000 0.311 163 V C -1.046 175.177 176.094 0.216 0.000 1.073 163 V CA -0.656 61.752 62.300 0.180 0.000 0.921 163 V CB 1.976 33.879 31.823 0.133 0.000 1.009 163 V HN 0.399 nan 8.190 nan 0.000 0.426 164 Y N 4.712 125.054 120.300 0.070 0.000 2.331 164 Y HA 0.750 5.301 4.550 0.002 0.000 0.338 164 Y C -0.863 175.015 175.900 -0.037 0.000 0.992 164 Y CA -0.768 57.341 58.100 0.016 0.000 1.121 164 Y CB 1.644 40.119 38.460 0.025 0.000 1.184 164 Y HN 0.558 nan 8.280 nan 0.000 0.469 165 L N 6.786 127.764 121.223 -0.408 0.000 2.377 165 L HA 0.679 5.020 4.340 0.002 0.000 0.270 165 L C -0.376 176.209 176.870 -0.475 0.000 0.991 165 L CA -0.267 54.395 54.840 -0.298 0.000 0.851 165 L CB 1.152 43.120 42.059 -0.151 0.000 1.218 165 L HN 0.771 nan 8.230 nan 0.000 0.420 166 G N 5.651 114.229 108.800 -0.371 0.000 2.353 166 G HA2 0.554 4.515 3.960 0.002 0.000 0.284 166 G HA3 0.554 4.515 3.960 0.002 0.000 0.284 166 G C -0.965 173.851 174.900 -0.140 0.000 1.172 166 G CA -0.433 44.517 45.100 -0.250 0.000 0.854 166 G HN 0.561 nan 8.290 nan 0.000 0.485 167 L N 4.196 125.354 121.223 -0.109 0.000 2.388 167 L HA 0.272 4.614 4.340 0.002 0.000 0.267 167 L C -2.345 174.490 176.870 -0.059 0.000 0.995 167 L CA -1.899 52.895 54.840 -0.077 0.000 0.864 167 L CB 2.583 44.600 42.059 -0.069 0.000 1.216 167 L HN 0.316 nan 8.230 nan 0.000 0.430 168 P HA -0.058 nan 4.420 nan 0.000 0.263 168 P C 0.585 177.861 177.300 -0.039 0.000 1.175 168 P CA 0.245 63.292 63.100 -0.088 0.000 0.761 168 P CB 1.045 32.681 31.700 -0.105 0.000 0.794 169 A N 4.689 127.507 122.820 -0.004 0.000 1.940 169 A HA -0.233 4.089 4.320 0.002 0.000 0.219 169 A C 1.897 179.496 177.584 0.025 0.000 1.176 169 A CA 1.903 53.974 52.037 0.057 0.000 0.631 169 A CB -1.144 17.947 19.000 0.152 0.000 0.814 169 A HN 0.720 nan 8.150 nan 0.000 0.446 170 N N 0.440 119.140 118.700 -0.000 0.000 2.270 170 N HA -0.090 4.651 4.740 0.002 0.000 0.181 170 N C 1.621 177.121 175.510 -0.017 0.000 1.016 170 N CA 1.438 54.483 53.050 -0.008 0.000 0.870 170 N CB -0.536 37.937 38.487 -0.023 0.000 0.979 170 N HN 0.509 nan 8.380 nan 0.000 0.431 171 L N 1.403 122.609 121.223 -0.028 0.000 2.217 171 L HA -0.043 4.298 4.340 0.002 0.000 0.211 171 L C 2.616 179.469 176.870 -0.029 0.000 1.107 171 L CA 0.716 55.535 54.840 -0.036 0.000 0.783 171 L CB -0.409 41.620 42.059 -0.050 0.000 0.919 171 L HN 0.098 nan 8.230 nan 0.000 0.442 172 V N -3.127 116.777 119.914 -0.016 0.000 2.720 172 V HA -0.216 3.905 4.120 0.002 0.000 0.256 172 V C 1.412 177.510 176.094 0.007 0.000 1.082 172 V CA 1.915 64.212 62.300 -0.004 0.000 1.101 172 V CB -0.476 31.355 31.823 0.014 0.000 0.693 172 V HN 0.393 nan 8.190 nan 0.000 0.479 173 D N -0.014 120.389 120.400 0.005 0.000 2.349 173 D HA 0.303 4.944 4.640 0.002 0.000 0.214 173 D C 0.789 177.089 176.300 -0.001 0.000 1.063 173 D CA 0.049 54.054 54.000 0.009 0.000 0.847 173 D CB 0.448 41.255 40.800 0.011 0.000 0.933 173 D HN 0.449 nan 8.370 nan 0.000 0.513 174 L N 1.105 122.321 121.223 -0.013 0.000 2.439 174 L HA 0.180 4.521 4.340 0.002 0.000 0.261 174 L C 0.772 177.628 176.870 -0.023 0.000 1.153 174 L CA -0.438 54.390 54.840 -0.021 0.000 0.808 174 L CB 0.560 42.600 42.059 -0.032 0.000 1.126 174 L HN -0.216 nan 8.230 nan 0.000 0.460 175 N N 0.627 119.313 118.700 -0.024 0.000 2.508 175 N HA 0.523 5.264 4.740 0.002 0.000 0.285 175 N C -0.711 174.771 175.510 -0.047 0.000 1.144 175 N CA -0.279 52.757 53.050 -0.023 0.000 0.978 175 N CB 2.248 40.728 38.487 -0.011 0.000 1.180 175 N HN 0.372 nan 8.380 nan 0.000 0.484 176 V N -1.294 118.588 119.914 -0.052 0.000 3.078 176 V HA 0.686 4.807 4.120 0.002 0.000 0.311 176 V C -2.798 173.270 176.094 -0.042 0.000 1.138 176 V CA -2.529 59.717 62.300 -0.090 0.000 1.007 176 V CB 2.007 33.703 31.823 -0.212 0.000 1.045 176 V HN 0.389 nan 8.190 nan 0.000 0.432 177 P HA 0.342 nan 4.420 nan 0.000 0.270 177 P C 0.609 177.937 177.300 0.048 0.000 1.242 177 P CA 0.301 63.402 63.100 0.001 0.000 0.768 177 P CB 1.163 32.861 31.700 -0.004 0.000 0.820 178 A N 5.232 128.090 122.820 0.062 0.000 2.070 178 A HA -0.200 4.121 4.320 0.002 0.000 0.220 178 A C 1.879 179.514 177.584 0.085 0.000 1.159 178 A CA 1.395 53.488 52.037 0.094 0.000 0.656 178 A CB -0.863 18.177 19.000 0.066 0.000 0.800 178 A HN 0.612 nan 8.150 nan 0.000 0.453 179 K N 0.122 120.559 120.400 0.061 0.000 2.283 179 K HA 0.019 4.341 4.320 0.002 0.000 0.202 179 K C 1.470 178.110 176.600 0.067 0.000 1.048 179 K CA 1.106 57.424 56.287 0.051 0.000 0.948 179 K CB -0.536 31.984 32.500 0.034 0.000 0.742 179 K HN 0.415 nan 8.250 nan 0.000 0.458 180 L N 1.269 122.552 121.223 0.101 0.000 2.129 180 L HA -0.186 4.155 4.340 0.002 0.000 0.212 180 L C 2.329 179.283 176.870 0.139 0.000 1.087 180 L CA 1.153 56.078 54.840 0.142 0.000 0.757 180 L CB -0.553 41.628 42.059 0.203 0.000 0.896 180 L HN 0.226 nan 8.230 nan 0.000 0.434 181 L N -0.804 120.488 121.223 0.116 0.000 2.362 181 L HA -0.195 4.146 4.340 0.002 0.000 0.219 181 L C 2.341 179.208 176.870 -0.005 0.000 1.134 181 L CA 0.861 55.701 54.840 0.001 0.000 0.807 181 L CB -0.409 41.627 42.059 -0.038 0.000 0.927 181 L HN 0.382 nan 8.230 nan 0.000 0.447 182 Q N -0.953 118.858 119.800 0.019 0.000 2.472 182 Q HA 0.015 4.356 4.340 0.002 0.000 0.208 182 Q C 0.089 176.096 176.000 0.011 0.000 0.958 182 Q CA 0.456 56.266 55.803 0.011 0.000 0.932 182 Q CB 0.176 28.924 28.738 0.016 0.000 1.007 182 Q HN 0.326 nan 8.270 nan 0.000 0.508 183 T N 3.004 117.570 114.554 0.019 0.000 2.756 183 T HA 0.323 4.675 4.350 0.002 0.000 0.290 183 T C -2.434 172.273 174.700 0.011 0.000 0.985 183 T CA -1.534 60.577 62.100 0.019 0.000 0.955 183 T CB 1.374 70.260 68.868 0.029 0.000 0.930 183 T HN -0.054 nan 8.240 nan 0.000 0.451 184 P HA 0.215 nan 4.420 nan 0.000 0.269 184 P C -0.015 177.286 177.300 0.002 0.000 1.215 184 P CA -0.506 62.588 63.100 -0.010 0.000 0.780 184 P CB 0.411 32.104 31.700 -0.010 0.000 0.898 185 I N 1.418 121.983 120.570 -0.008 0.000 2.648 185 I HA -0.036 4.136 4.170 0.002 0.000 0.284 185 I C 1.022 177.149 176.117 0.018 0.000 1.153 185 I CA 0.124 61.431 61.300 0.011 0.000 1.426 185 I CB -0.040 37.961 38.000 0.002 0.000 1.381 185 I HN 0.316 nan 8.210 nan 0.000 0.571 186 D N 7.809 128.232 120.400 0.038 0.000 2.363 186 D HA 0.047 4.688 4.640 0.002 0.000 0.263 186 D C 0.295 176.639 176.300 0.074 0.000 1.258 186 D CA 0.162 54.194 54.000 0.053 0.000 0.907 186 D CB 0.745 41.582 40.800 0.060 0.000 1.107 186 D HN 0.297 nan 8.370 nan 0.000 0.495 187 M N 1.825 121.470 119.600 0.076 0.000 2.484 187 M HA 0.122 4.604 4.480 0.002 0.000 0.307 187 M C -0.099 176.329 176.300 0.212 0.000 1.149 187 M CA -0.222 55.152 55.300 0.123 0.000 0.972 187 M CB -0.372 32.214 32.600 -0.023 0.000 1.400 187 M HN 0.091 nan 8.290 nan 0.000 0.508 188 S N 0.951 116.753 115.700 0.170 0.000 2.565 188 S HA 0.626 5.097 4.470 0.002 0.000 0.290 188 S C 0.268 174.989 174.600 0.201 0.000 1.150 188 S CA -0.747 57.570 58.200 0.195 0.000 1.058 188 S CB 1.914 65.217 63.200 0.173 0.000 1.032 188 S HN 0.311 nan 8.310 nan 0.000 0.510 189 L N 2.147 123.507 121.223 0.229 0.000 2.514 189 L HA 0.109 4.450 4.340 0.002 0.000 0.280 189 L C 0.619 177.679 176.870 0.317 0.000 1.223 189 L CA 0.096 55.085 54.840 0.249 0.000 0.864 189 L CB 0.067 42.241 42.059 0.192 0.000 1.118 189 L HN 0.574 nan 8.230 nan 0.000 0.494 190 K N 3.490 124.032 120.400 0.238 0.000 2.382 190 K HA 0.151 4.473 4.320 0.002 0.000 0.275 190 K C -2.196 174.533 176.600 0.214 0.000 1.009 190 K CA -1.331 55.063 56.287 0.179 0.000 0.970 190 K CB 0.150 32.724 32.500 0.124 0.000 0.934 190 K HN 0.298 nan 8.250 nan 0.000 0.479 191 P HA -0.052 nan 4.420 nan 0.000 0.267 191 P C -0.702 176.592 177.300 -0.009 0.000 1.200 191 P CA -0.063 62.915 63.100 -0.203 0.000 0.772 191 P CB 0.463 32.033 31.700 -0.217 0.000 0.855 192 N N 1.226 119.935 118.700 0.015 0.000 2.415 192 N HA -0.002 4.739 4.740 0.002 0.000 0.248 192 N C -0.072 175.458 175.510 0.034 0.000 1.271 192 N CA 0.037 53.144 53.050 0.095 0.000 0.913 192 N CB -0.155 38.416 38.487 0.140 0.000 1.129 192 N HN 0.492 nan 8.380 nan 0.000 0.444 193 D N 0.141 120.573 120.400 0.054 0.000 2.520 193 D HA 0.054 4.696 4.640 0.002 0.000 0.243 193 D C 0.917 177.232 176.300 0.026 0.000 1.160 193 D CA -0.019 54.005 54.000 0.040 0.000 0.877 193 D CB 0.555 41.389 40.800 0.058 0.000 1.150 193 D HN 0.493 nan 8.370 nan 0.000 0.494 194 A N 4.209 127.033 122.820 0.008 0.000 1.883 194 A HA -0.227 4.095 4.320 0.002 0.000 0.217 194 A C 1.933 179.520 177.584 0.006 0.000 1.186 194 A CA 1.560 53.595 52.037 -0.003 0.000 0.624 194 A CB -0.484 18.509 19.000 -0.010 0.000 0.822 194 A HN 0.799 nan 8.150 nan 0.000 0.444 195 E N -0.886 119.325 120.200 0.018 0.000 2.072 195 E HA -0.114 4.237 4.350 0.002 0.000 0.191 195 E C 2.325 178.944 176.600 0.032 0.000 0.985 195 E CA 1.070 57.484 56.400 0.023 0.000 0.801 195 E CB -0.166 29.553 29.700 0.032 0.000 0.750 195 E HN 0.571 nan 8.360 nan 0.000 0.452 196 S N 0.581 116.314 115.700 0.054 0.000 2.368 196 S HA -0.226 4.246 4.470 0.002 0.000 0.225 196 S C 1.990 176.582 174.600 -0.014 0.000 1.030 196 S CA 1.395 59.645 58.200 0.084 0.000 0.999 196 S CB -0.105 63.182 63.200 0.146 0.000 0.844 196 S HN 0.262 nan 8.310 nan 0.000 0.459 197 E N 0.537 120.732 120.200 -0.009 0.000 2.077 197 E HA -0.217 4.134 4.350 0.002 0.000 0.193 197 E C 2.156 178.717 176.600 -0.066 0.000 0.989 197 E CA 1.224 57.601 56.400 -0.039 0.000 0.800 197 E CB -0.188 29.518 29.700 0.010 0.000 0.746 197 E HN 0.489 nan 8.360 nan 0.000 0.452 198 K N 0.735 121.111 120.400 -0.039 0.000 2.063 198 K HA -0.244 4.078 4.320 0.002 0.000 0.208 198 K C 2.164 178.727 176.600 -0.062 0.000 1.048 198 K CA 1.809 58.074 56.287 -0.038 0.000 0.928 198 K CB -0.098 32.391 32.500 -0.017 0.000 0.713 198 K HN 0.119 nan 8.250 nan 0.000 0.442 199 E N -0.036 120.123 120.200 -0.068 0.000 2.058 199 E HA -0.189 4.162 4.350 0.002 0.000 0.194 199 E C 1.848 178.316 176.600 -0.220 0.000 0.997 199 E CA 1.555 57.905 56.400 -0.085 0.000 0.801 199 E CB 0.051 29.751 29.700 -0.000 0.000 0.746 199 E HN 0.140 nan 8.360 nan 0.000 0.450 200 V N 1.225 120.901 119.914 -0.398 0.000 2.255 200 V HA -0.294 3.827 4.120 0.002 0.000 0.247 200 V C 2.420 178.355 176.094 -0.265 0.000 1.051 200 V CA 1.954 63.934 62.300 -0.532 0.000 1.018 200 V CB -0.428 31.026 31.823 -0.616 0.000 0.641 200 V HN 0.353 nan 8.190 nan 0.000 0.445 201 I N 0.031 120.507 120.570 -0.157 0.000 2.163 201 I HA -0.256 3.916 4.170 0.002 0.000 0.243 201 I C 2.301 178.385 176.117 -0.056 0.000 1.085 201 I CA 1.789 63.045 61.300 -0.072 0.000 1.347 201 I CB -0.534 37.447 38.000 -0.031 0.000 1.044 201 I HN 0.322 nan 8.210 nan 0.000 0.408 202 D N -0.036 120.330 120.400 -0.057 0.000 2.144 202 D HA -0.188 4.453 4.640 0.002 0.000 0.199 202 D C 2.190 178.469 176.300 -0.035 0.000 0.984 202 D CA 1.733 55.713 54.000 -0.033 0.000 0.834 202 D CB -0.441 40.343 40.800 -0.025 0.000 0.955 202 D HN 0.247 nan 8.370 nan 0.000 0.465 203 T N -0.048 114.468 114.554 -0.062 0.000 2.737 203 T HA -0.077 4.275 4.350 0.002 0.000 0.265 203 T C 2.167 176.841 174.700 -0.043 0.000 1.038 203 T CA 0.721 62.792 62.100 -0.048 0.000 1.144 203 T CB -0.274 68.559 68.868 -0.059 0.000 0.866 203 T HN 0.064 nan 8.240 nan 0.000 0.434 204 I N 0.737 121.268 120.570 -0.066 0.000 2.163 204 I HA -0.142 4.030 4.170 0.002 0.000 0.243 204 I C 2.446 178.570 176.117 0.012 0.000 1.085 204 I CA 1.251 62.532 61.300 -0.032 0.000 1.347 204 I CB -0.395 37.585 38.000 -0.032 0.000 1.044 204 I HN 0.271 nan 8.210 nan 0.000 0.408 205 L N -0.107 121.123 121.223 0.010 0.000 2.079 205 L HA -0.210 4.131 4.340 0.002 0.000 0.210 205 L C 2.618 179.503 176.870 0.026 0.000 1.081 205 L CA 0.979 55.834 54.840 0.025 0.000 0.752 205 L CB -0.560 41.508 42.059 0.015 0.000 0.896 205 L HN 0.183 nan 8.230 nan 0.000 0.433 206 V N -0.027 119.894 119.914 0.012 0.000 2.453 206 V HA -0.201 3.921 4.120 0.002 0.000 0.247 206 V C 2.284 178.386 176.094 0.013 0.000 1.048 206 V CA 1.335 63.643 62.300 0.013 0.000 1.049 206 V CB 0.043 31.870 31.823 0.008 0.000 0.672 206 V HN 0.302 nan 8.190 nan 0.000 0.457 207 L N -0.142 121.085 121.223 0.006 0.000 2.046 207 L HA -0.206 4.135 4.340 0.002 0.000 0.208 207 L C 2.334 179.205 176.870 0.002 0.000 1.077 207 L CA 2.374 57.212 54.840 -0.004 0.000 0.747 207 L CB -0.764 41.285 42.059 -0.015 0.000 0.896 207 L HN 0.380 nan 8.230 nan 0.000 0.432 208 D N 0.005 120.427 120.400 0.035 0.000 2.104 208 D HA -0.254 4.388 4.640 0.002 0.000 0.194 208 D C 2.216 178.567 176.300 0.084 0.000 0.994 208 D CA 1.339 55.389 54.000 0.083 0.000 0.830 208 D CB 0.083 40.961 40.800 0.129 0.000 0.959 208 D HN 0.105 nan 8.370 nan 0.000 0.452 209 K N 0.122 120.562 120.400 0.067 0.000 2.147 209 K HA -0.172 4.150 4.320 0.002 0.000 0.205 209 K C 1.160 177.790 176.600 0.050 0.000 1.049 209 K CA 1.570 57.897 56.287 0.066 0.000 0.936 209 K CB 0.068 32.596 32.500 0.047 0.000 0.722 209 K HN 0.090 nan 8.250 nan 0.000 0.446 210 D N -0.139 120.276 120.400 0.025 0.000 2.289 210 D HA 0.083 4.724 4.640 0.002 0.000 0.207 210 D C -0.247 176.050 176.300 -0.005 0.000 0.966 210 D CA 0.403 54.409 54.000 0.011 0.000 0.868 210 D CB 0.278 41.078 40.800 -0.000 0.000 0.943 210 D HN 0.333 nan 8.370 nan 0.000 0.514 211 A N 0.204 123.004 122.820 -0.034 0.000 2.401 211 A HA 0.254 4.575 4.320 0.002 0.000 0.259 211 A C 0.913 178.471 177.584 -0.044 0.000 1.103 211 A CA -0.084 51.899 52.037 -0.090 0.000 0.789 211 A CB 0.769 19.639 19.000 -0.217 0.000 1.035 211 A HN -0.081 nan 8.150 nan 0.000 0.491 212 K N 0.479 120.865 120.400 -0.023 0.000 2.334 212 K HA 0.095 4.416 4.320 0.002 0.000 0.195 212 K C 0.340 176.992 176.600 0.086 0.000 1.045 212 K CA 0.820 57.140 56.287 0.056 0.000 1.004 212 K CB 0.339 32.855 32.500 0.026 0.000 0.837 212 K HN 0.668 nan 8.250 nan 0.000 0.510 213 N N 0.565 119.242 118.700 -0.039 0.000 2.687 213 N HA 0.155 4.896 4.740 0.002 0.000 0.275 213 N C -3.002 172.368 175.510 -0.234 0.000 1.789 213 N CA -1.964 51.055 53.050 -0.051 0.000 0.806 213 N CB 0.818 39.287 38.487 -0.029 0.000 1.256 213 N HN -0.139 nan 8.380 nan 0.000 0.500 214 P HA 0.208 nan 4.420 nan 0.000 0.274 214 P C -0.443 176.556 177.300 -0.503 0.000 1.231 214 P CA -0.306 62.395 63.100 -0.665 0.000 0.790 214 P CB 1.592 32.485 31.700 -1.346 0.000 0.951 215 V N 0.100 119.844 119.914 -0.284 0.000 3.078 215 V HA 0.654 4.776 4.120 0.002 0.000 0.311 215 V C -0.670 175.414 176.094 -0.017 0.000 1.138 215 V CA -1.176 61.080 62.300 -0.074 0.000 1.007 215 V CB 2.039 33.861 31.823 -0.003 0.000 1.045 215 V HN 0.305 nan 8.190 nan 0.000 0.432 216 I N 2.847 123.467 120.570 0.084 0.000 2.433 216 I HA 0.584 4.755 4.170 0.002 0.000 0.292 216 I C -1.122 175.048 176.117 0.088 0.000 1.001 216 I CA -0.662 60.673 61.300 0.058 0.000 1.119 216 I CB 1.854 39.876 38.000 0.037 0.000 1.289 216 I HN 0.604 nan 8.210 nan 0.000 0.438 217 L N 7.085 128.337 121.223 0.048 0.000 2.343 217 L HA 0.768 5.109 4.340 0.002 0.000 0.278 217 L C -0.396 176.517 176.870 0.073 0.000 0.996 217 L CA -0.244 54.646 54.840 0.084 0.000 0.831 217 L CB 1.346 43.431 42.059 0.044 0.000 1.232 217 L HN 0.644 nan 8.230 nan 0.000 0.413 218 A N 3.640 126.506 122.820 0.077 0.000 2.290 218 A HA 0.679 5.000 4.320 0.002 0.000 0.310 218 A C -0.655 176.972 177.584 0.071 0.000 1.202 218 A CA -0.402 51.658 52.037 0.038 0.000 0.837 218 A CB 0.555 19.562 19.000 0.011 0.000 1.139 218 A HN 0.752 nan 8.150 nan 0.000 0.509 219 D N 1.176 121.609 120.400 0.055 0.000 2.758 219 D HA 0.644 5.286 4.640 0.002 0.000 0.262 219 D C 1.429 177.747 176.300 0.031 0.000 1.113 219 D CA 0.267 54.311 54.000 0.073 0.000 1.114 219 D CB 1.527 42.399 40.800 0.119 0.000 1.363 219 D HN 0.397 nan 8.370 nan 0.000 0.617 220 A N -0.284 122.553 122.820 0.027 0.000 1.892 220 A HA -0.182 4.139 4.320 0.002 0.000 0.218 220 A C 2.296 179.873 177.584 -0.012 0.000 1.188 220 A CA 2.073 54.109 52.037 -0.002 0.000 0.631 220 A CB -1.130 17.862 19.000 -0.014 0.000 0.822 220 A HN 0.628 nan 8.150 nan 0.000 0.447 221 C N -1.582 117.719 119.300 0.001 0.000 2.472 221 C HA -0.012 4.449 4.460 0.002 0.000 0.278 221 C C 2.762 177.784 174.990 0.052 0.000 1.447 221 C CA -0.099 58.951 59.018 0.054 0.000 1.773 221 C CB -2.296 25.508 27.740 0.107 0.000 1.793 221 C HN 0.793 nan 8.230 nan 0.000 0.544 222 C N 2.147 121.449 119.300 0.003 0.000 2.398 222 C HA -0.138 4.324 4.460 0.002 0.000 0.276 222 C C 3.155 178.134 174.990 -0.018 0.000 1.222 222 C CA 2.375 61.378 59.018 -0.025 0.000 1.746 222 C CB -1.169 26.544 27.740 -0.045 0.000 2.039 222 C HN 0.744 nan 8.230 nan 0.000 0.470 223 S N 0.020 115.706 115.700 -0.024 0.000 2.406 223 S HA 0.027 4.498 4.470 0.002 0.000 0.224 223 S C 2.009 176.611 174.600 0.003 0.000 1.030 223 S CA 0.392 58.584 58.200 -0.014 0.000 0.958 223 S CB -0.517 62.644 63.200 -0.067 0.000 0.811 223 S HN 0.608 nan 8.310 nan 0.000 0.489 224 R N 1.141 121.623 120.500 -0.031 0.000 2.092 224 R HA 0.064 4.406 4.340 0.002 0.000 0.231 224 R C 1.048 177.157 176.300 -0.319 0.000 1.119 224 R CA 1.185 57.205 56.100 -0.133 0.000 0.970 224 R CB -0.756 29.454 30.300 -0.150 0.000 0.864 224 R HN 0.623 nan 8.270 nan 0.000 0.440 225 H N 0.132 119.186 119.070 -0.027 0.000 2.507 225 H HA 0.054 4.611 4.556 0.002 0.000 0.294 225 H C -0.327 174.956 175.328 -0.075 0.000 1.064 225 H CA -0.204 55.811 56.048 -0.055 0.000 1.138 225 H CB 0.081 29.821 29.762 -0.037 0.000 1.515 225 H HN 0.106 nan 8.280 nan 0.000 0.547 226 D N 0.777 121.172 120.400 -0.008 0.000 2.746 226 D HA -0.160 4.482 4.640 0.002 0.000 0.236 226 D C 0.501 176.790 176.300 -0.018 0.000 1.129 226 D CA 0.802 54.796 54.000 -0.010 0.000 0.691 226 D CB -1.360 39.423 40.800 -0.028 0.000 1.077 226 D HN 0.333 nan 8.370 nan 0.000 0.432 227 V N -2.758 117.141 119.914 -0.026 0.000 3.085 227 V HA 0.343 4.464 4.120 0.002 0.000 0.345 227 V C 1.798 177.852 176.094 -0.067 0.000 1.397 227 V CA 0.014 62.279 62.300 -0.059 0.000 1.165 227 V CB 0.423 32.191 31.823 -0.090 0.000 1.153 227 V HN 0.094 nan 8.190 nan 0.000 0.495 228 K N 1.665 122.040 120.400 -0.041 0.000 2.057 228 K HA 0.061 4.383 4.320 0.002 0.000 0.207 228 K C 2.375 178.945 176.600 -0.050 0.000 1.049 228 K CA 1.758 58.017 56.287 -0.046 0.000 0.931 228 K CB -0.288 32.200 32.500 -0.021 0.000 0.714 228 K HN 0.592 nan 8.250 nan 0.000 0.440 229 A N 1.553 124.353 122.820 -0.033 0.000 1.902 229 A HA -0.217 4.105 4.320 0.002 0.000 0.217 229 A C 1.929 179.482 177.584 -0.051 0.000 1.181 229 A CA 1.745 53.764 52.037 -0.031 0.000 0.623 229 A CB -0.421 18.571 19.000 -0.012 0.000 0.818 229 A HN 0.219 nan 8.150 nan 0.000 0.443 230 E N -1.138 119.024 120.200 -0.063 0.000 2.072 230 E HA -0.108 4.243 4.350 0.002 0.000 0.191 230 E C 2.156 178.681 176.600 -0.125 0.000 0.985 230 E CA 1.535 57.885 56.400 -0.084 0.000 0.801 230 E CB -0.529 29.118 29.700 -0.088 0.000 0.750 230 E HN 0.579 nan 8.360 nan 0.000 0.452 231 T N 0.102 114.569 114.554 -0.144 0.000 2.708 231 T HA -0.172 4.180 4.350 0.002 0.000 0.266 231 T C 1.601 176.212 174.700 -0.149 0.000 1.037 231 T CA 1.550 63.544 62.100 -0.177 0.000 1.146 231 T CB -0.073 68.691 68.868 -0.173 0.000 0.865 231 T HN 0.020 nan 8.240 nan 0.000 0.435 232 K N 0.336 120.665 120.400 -0.117 0.000 2.020 232 K HA -0.143 4.178 4.320 0.002 0.000 0.212 232 K C 2.449 178.986 176.600 -0.105 0.000 1.050 232 K CA 1.643 57.863 56.287 -0.112 0.000 0.929 232 K CB -0.219 32.238 32.500 -0.072 0.000 0.714 232 K HN 0.138 nan 8.250 nan 0.000 0.443 233 K N 1.505 121.855 120.400 -0.083 0.000 2.103 233 K HA -0.121 4.200 4.320 0.002 0.000 0.207 233 K C 1.916 178.456 176.600 -0.101 0.000 1.048 233 K CA 0.981 57.226 56.287 -0.070 0.000 0.930 233 K CB -0.408 32.059 32.500 -0.055 0.000 0.716 233 K HN 0.055 nan 8.250 nan 0.000 0.444 234 L N 0.303 121.446 121.223 -0.133 0.000 2.046 234 L HA -0.086 4.255 4.340 0.002 0.000 0.208 234 L C 1.989 178.736 176.870 -0.206 0.000 1.077 234 L CA 1.469 56.207 54.840 -0.170 0.000 0.747 234 L CB -0.213 41.731 42.059 -0.192 0.000 0.896 234 L HN 0.217 nan 8.230 nan 0.000 0.432 235 I N -0.520 119.937 120.570 -0.188 0.000 2.179 235 I HA -0.301 3.870 4.170 0.002 0.000 0.242 235 I C 2.043 178.065 176.117 -0.157 0.000 1.088 235 I CA 1.409 62.587 61.300 -0.202 0.000 1.357 235 I CB -0.589 37.252 38.000 -0.264 0.000 1.051 235 I HN 0.296 nan 8.210 nan 0.000 0.409 236 D N 0.798 121.142 120.400 -0.092 0.000 2.117 236 D HA -0.135 4.506 4.640 0.002 0.000 0.197 236 D C 2.365 178.637 176.300 -0.047 0.000 0.987 236 D CA 1.330 55.337 54.000 0.012 0.000 0.829 236 D CB -0.188 40.637 40.800 0.042 0.000 0.961 236 D HN 0.326 nan 8.370 nan 0.000 0.460 237 L N 0.415 121.574 121.223 -0.106 0.000 2.093 237 L HA -0.104 4.238 4.340 0.002 0.000 0.208 237 L C 2.434 179.184 176.870 -0.201 0.000 1.085 237 L CA 1.025 55.790 54.840 -0.125 0.000 0.755 237 L CB -0.356 41.628 42.059 -0.125 0.000 0.904 237 L HN -0.014 nan 8.230 nan 0.000 0.435 238 T N -2.140 112.193 114.554 -0.368 0.000 3.009 238 T HA -0.038 4.313 4.350 0.002 0.000 0.258 238 T C 0.742 175.146 174.700 -0.494 0.000 1.063 238 T CA 0.159 61.819 62.100 -0.735 0.000 1.139 238 T CB 0.158 68.060 68.868 -1.611 0.000 0.890 238 T HN 0.241 nan 8.240 nan 0.000 0.471 239 Q N -0.225 119.446 119.800 -0.215 0.000 2.481 239 Q HA -0.140 4.202 4.340 0.002 0.000 0.258 239 Q C -0.734 175.404 176.000 0.230 0.000 0.961 239 Q CA 0.507 56.348 55.803 0.063 0.000 1.121 239 Q CB -2.154 26.688 28.738 0.173 0.000 1.503 239 Q HN 0.442 nan 8.270 nan 0.000 0.544 240 F N 0.908 120.824 119.950 -0.057 0.000 2.459 240 F HA 0.281 4.809 4.527 0.002 0.000 0.346 240 F C -1.295 174.467 175.800 -0.064 0.000 1.128 240 F CA -2.617 55.294 58.000 -0.149 0.000 1.268 240 F CB -0.551 38.299 39.000 -0.251 0.000 1.161 240 F HN -0.162 nan 8.300 nan 0.000 0.583 241 P HA 0.225 nan 4.420 nan 0.000 0.265 241 P C -1.137 176.095 177.300 -0.112 0.000 1.193 241 P CA 0.039 63.127 63.100 -0.019 0.000 0.765 241 P CB 0.514 32.254 31.700 0.067 0.000 0.823 242 A N 3.422 126.018 122.820 -0.373 0.000 2.330 242 A HA 0.754 5.075 4.320 0.002 0.000 0.313 242 A C -1.156 176.078 177.584 -0.583 0.000 1.124 242 A CA -0.376 51.499 52.037 -0.270 0.000 0.774 242 A CB 0.453 19.356 19.000 -0.162 0.000 1.198 242 A HN 0.347 nan 8.150 nan 0.000 0.465 243 F N 0.877 120.763 119.950 -0.107 0.000 2.598 243 F HA 0.749 5.278 4.527 0.002 0.000 0.327 243 F C 0.189 175.996 175.800 0.012 0.000 1.057 243 F CA -0.872 57.048 58.000 -0.133 0.000 0.957 243 F CB 2.245 41.156 39.000 -0.148 0.000 1.278 243 F HN 0.440 nan 8.300 nan 0.000 0.484 244 V N 0.522 120.593 119.914 0.262 0.000 2.962 244 V HA 0.676 4.797 4.120 0.002 0.000 0.313 244 V C -0.565 175.641 176.094 0.185 0.000 1.099 244 V CA -0.481 61.943 62.300 0.206 0.000 0.971 244 V CB 2.460 34.401 31.823 0.196 0.000 1.028 244 V HN 0.935 nan 8.190 nan 0.000 0.430 245 T N 2.693 117.335 114.554 0.147 0.000 2.902 245 T HA 0.485 4.837 4.350 0.002 0.000 0.280 245 T C -2.021 172.700 174.700 0.036 0.000 0.992 245 T CA -1.556 60.616 62.100 0.120 0.000 1.015 245 T CB 1.373 70.329 68.868 0.147 0.000 1.044 245 T HN 0.481 nan 8.240 nan 0.000 0.520 246 P HA -0.092 nan 4.420 nan 0.000 0.215 246 P C 1.694 178.962 177.300 -0.053 0.000 1.157 246 P CA 1.237 64.288 63.100 -0.081 0.000 0.874 246 P CB -0.011 31.601 31.700 -0.147 0.000 0.790 247 M N -1.494 118.092 119.600 -0.023 0.000 2.319 247 M HA 0.036 4.517 4.480 0.002 0.000 0.265 247 M C 1.686 177.985 176.300 -0.002 0.000 1.068 247 M CA 1.664 56.959 55.300 -0.009 0.000 1.118 247 M CB -0.419 32.182 32.600 0.002 0.000 1.395 247 M HN -0.086 nan 8.290 nan 0.000 0.435 248 G N -0.075 108.730 108.800 0.008 0.000 3.042 248 G HA2 -0.016 3.945 3.960 0.002 0.000 0.212 248 G HA3 -0.016 3.945 3.960 0.002 0.000 0.212 248 G C 0.412 175.304 174.900 -0.012 0.000 1.166 248 G CA -0.333 44.766 45.100 -0.002 0.000 0.767 248 G HN 0.297 nan 8.290 nan 0.000 0.546 249 K N 0.545 120.943 120.400 -0.004 0.000 2.484 249 K HA 0.339 4.660 4.320 0.002 0.000 0.280 249 K C 1.374 178.024 176.600 0.082 0.000 1.013 249 K CA 0.952 57.239 56.287 0.001 0.000 1.029 249 K CB 0.086 32.539 32.500 -0.078 0.000 0.902 249 K HN 0.218 nan 8.250 nan 0.000 0.481 250 G N 1.936 110.801 108.800 0.109 0.000 2.259 250 G HA2 -0.260 3.701 3.960 0.002 0.000 0.217 250 G HA3 -0.260 3.701 3.960 0.002 0.000 0.217 250 G C 1.051 175.909 174.900 -0.069 0.000 1.001 250 G CA 0.296 45.448 45.100 0.088 0.000 0.627 250 G HN 0.594 nan 8.290 nan 0.000 0.501 251 S N 0.278 115.929 115.700 -0.082 0.000 2.402 251 S HA 0.220 4.691 4.470 0.002 0.000 0.229 251 S C 1.245 175.807 174.600 -0.064 0.000 1.021 251 S CA 1.268 59.415 58.200 -0.088 0.000 0.974 251 S CB -0.261 62.900 63.200 -0.064 0.000 0.800 251 S HN 1.124 nan 8.310 nan 0.000 0.484 252 I N -1.460 119.079 120.570 -0.052 0.000 2.846 252 I HA 0.578 4.749 4.170 0.002 0.000 0.307 252 I C -1.626 174.427 176.117 -0.108 0.000 1.053 252 I CA -1.160 60.100 61.300 -0.066 0.000 1.050 252 I CB 1.570 39.547 38.000 -0.039 0.000 1.239 252 I HN -0.295 nan 8.210 nan 0.000 0.439 253 D N 3.739 124.071 120.400 -0.114 0.000 2.295 253 D HA 0.172 4.814 4.640 0.002 0.000 0.248 253 D C 0.464 176.606 176.300 -0.262 0.000 1.154 253 D CA 0.039 53.966 54.000 -0.122 0.000 0.857 253 D CB 1.823 42.611 40.800 -0.020 0.000 1.117 253 D HN 0.614 nan 8.370 nan 0.000 0.468 254 E N 0.883 120.822 120.200 -0.435 0.000 2.371 254 E HA -0.067 4.285 4.350 0.002 0.000 0.194 254 E C 0.251 176.668 176.600 -0.305 0.000 1.012 254 E CA 0.408 56.284 56.400 -0.873 0.000 0.860 254 E CB 0.336 29.523 29.700 -0.854 0.000 0.811 254 E HN 0.289 nan 8.360 nan 0.000 0.502 255 Q N 1.094 120.826 119.800 -0.115 0.000 3.041 255 Q HA 0.105 4.447 4.340 0.002 0.000 0.372 255 Q C -0.625 175.395 176.000 0.033 0.000 1.241 255 Q CA 0.239 56.030 55.803 -0.020 0.000 1.010 255 Q CB -0.160 28.564 28.738 -0.022 0.000 1.467 255 Q HN 0.230 nan 8.270 nan 0.000 0.462 256 H N 0.254 119.312 119.070 -0.019 0.000 2.679 256 H HA 0.252 4.809 4.556 0.002 0.000 0.360 256 H C -2.053 173.295 175.328 0.033 0.000 1.105 256 H CA -1.863 54.187 56.048 0.003 0.000 1.196 256 H CB 2.360 32.123 29.762 0.001 0.000 1.636 256 H HN -0.106 nan 8.280 nan 0.000 0.531 257 P HA -0.059 nan 4.420 nan 0.000 0.221 257 P C 0.980 178.370 177.300 0.149 0.000 1.145 257 P CA 0.811 63.917 63.100 0.009 0.000 0.795 257 P CB 0.424 32.068 31.700 -0.094 0.000 0.775 258 R N -2.393 118.362 120.500 0.425 0.000 2.334 258 R HA 0.125 4.467 4.340 0.002 0.000 0.216 258 R C 0.331 176.646 176.300 0.025 0.000 0.905 258 R CA -0.433 55.800 56.100 0.221 0.000 1.064 258 R CB -1.048 29.390 30.300 0.231 0.000 1.046 258 R HN 0.302 nan 8.270 nan 0.000 0.508 259 Y N 0.796 121.072 120.300 -0.041 0.000 2.544 259 Y HA 0.233 4.784 4.550 0.002 0.000 0.330 259 Y C 1.380 177.101 175.900 -0.298 0.000 1.136 259 Y CA 0.065 58.043 58.100 -0.203 0.000 1.417 259 Y CB 0.898 39.297 38.460 -0.101 0.000 1.229 259 Y HN 0.086 nan 8.280 nan 0.000 0.532 260 G N 2.874 110.894 108.800 -1.300 0.000 2.921 260 G HA2 0.451 4.412 3.960 0.002 0.000 0.213 260 G HA3 0.451 4.412 3.960 0.002 0.000 0.213 260 G C 0.394 174.796 174.900 -0.830 0.000 1.143 260 G CA 0.323 44.697 45.100 -1.208 0.000 0.764 260 G HN 1.339 nan 8.290 nan 0.000 0.542 261 G N -1.299 106.684 108.800 -1.361 0.000 2.343 261 G HA2 0.134 4.096 3.960 0.002 0.000 0.562 261 G HA3 0.134 4.096 3.960 0.002 0.000 0.562 261 G C -1.188 173.662 174.900 -0.083 0.000 1.269 261 G CA -0.386 44.415 45.100 -0.499 0.000 1.011 261 G HN 0.652 nan 8.290 nan 0.000 0.498 262 V N 1.094 121.061 119.914 0.089 0.000 2.364 262 V HA 0.503 4.624 4.120 0.002 0.000 0.272 262 V C -0.202 175.976 176.094 0.140 0.000 1.036 262 V CA -0.437 61.934 62.300 0.119 0.000 0.880 262 V CB 0.975 32.816 31.823 0.031 0.000 0.991 262 V HN 0.836 nan 8.190 nan 0.000 0.460 263 Y N 5.339 125.650 120.300 0.018 0.000 2.326 263 Y HA 0.564 5.115 4.550 0.002 0.000 0.337 263 Y C 0.203 176.085 175.900 -0.031 0.000 1.023 263 Y CA -0.664 57.391 58.100 -0.075 0.000 1.143 263 Y CB 1.603 39.948 38.460 -0.191 0.000 1.183 263 Y HN 0.343 nan 8.280 nan 0.000 0.485 264 V N 6.717 126.257 119.914 -0.623 0.000 2.864 264 V HA 0.334 4.455 4.120 0.002 0.000 0.378 264 V C 0.910 176.696 176.094 -0.512 0.000 1.346 264 V CA -0.104 61.952 62.300 -0.407 0.000 1.328 264 V CB -0.258 31.456 31.823 -0.181 0.000 1.361 264 V HN 1.268 nan 8.190 nan 0.000 0.641 265 G N 2.718 110.855 108.800 -1.106 0.000 2.651 265 G HA2 -0.435 3.526 3.960 0.002 0.000 0.315 265 G HA3 -0.435 3.526 3.960 0.002 0.000 0.315 265 G C 1.249 175.978 174.900 -0.284 0.000 1.258 265 G CA 1.568 46.332 45.100 -0.559 0.000 1.002 265 G HN 1.062 nan 8.290 nan 0.000 0.551 266 T N -0.255 114.228 114.554 -0.120 0.000 3.072 266 T HA 0.264 4.616 4.350 0.002 0.000 0.266 266 T C 2.327 176.983 174.700 -0.073 0.000 1.127 266 T CA 1.565 63.625 62.100 -0.067 0.000 1.107 266 T CB -0.073 68.776 68.868 -0.031 0.000 0.910 266 T HN 0.521 nan 8.240 nan 0.000 0.513 267 L N 1.450 122.614 121.223 -0.100 0.000 2.599 267 L HA 0.178 4.520 4.340 0.002 0.000 0.230 267 L C 0.973 177.796 176.870 -0.080 0.000 1.141 267 L CA -0.271 54.522 54.840 -0.077 0.000 0.877 267 L CB -0.498 41.523 42.059 -0.063 0.000 1.009 267 L HN 0.201 nan 8.230 nan 0.000 0.447 268 S N 0.104 115.739 115.700 -0.108 0.000 2.584 268 S HA 0.118 4.589 4.470 0.002 0.000 0.270 268 S C 0.348 174.934 174.600 -0.024 0.000 1.346 268 S CA -0.492 57.668 58.200 -0.067 0.000 1.018 268 S CB 0.623 63.794 63.200 -0.049 0.000 0.899 268 S HN 0.157 nan 8.310 nan 0.000 0.542 269 K N 2.161 122.560 120.400 -0.003 0.000 2.524 269 K HA -0.011 4.310 4.320 0.002 0.000 0.279 269 K C -1.682 174.924 176.600 0.011 0.000 0.993 269 K CA -0.920 55.371 56.287 0.007 0.000 1.030 269 K CB -0.057 32.453 32.500 0.017 0.000 0.891 269 K HN 0.310 nan 8.250 nan 0.000 0.488 270 P HA -0.214 nan 4.420 nan 0.000 0.216 270 P C 0.692 177.997 177.300 0.009 0.000 1.150 270 P CA 1.261 64.364 63.100 0.006 0.000 0.843 270 P CB 0.217 31.920 31.700 0.003 0.000 0.787 271 E N -0.648 119.562 120.200 0.016 0.000 2.110 271 E HA -0.117 4.234 4.350 0.002 0.000 0.193 271 E C 1.916 178.533 176.600 0.029 0.000 0.988 271 E CA 1.112 57.526 56.400 0.022 0.000 0.804 271 E CB -0.352 29.367 29.700 0.030 0.000 0.745 271 E HN 0.065 nan 8.360 nan 0.000 0.458 272 V N 1.491 121.430 119.914 0.042 0.000 2.323 272 V HA -0.230 3.891 4.120 0.002 0.000 0.244 272 V C 2.462 178.518 176.094 -0.063 0.000 1.041 272 V CA 1.669 63.998 62.300 0.047 0.000 1.025 272 V CB -0.442 31.443 31.823 0.103 0.000 0.656 272 V HN 0.211 nan 8.190 nan 0.000 0.451 273 K N 0.288 120.701 120.400 0.022 0.000 2.074 273 K HA -0.301 4.020 4.320 0.002 0.000 0.209 273 K C 2.168 178.745 176.600 -0.039 0.000 1.048 273 K CA 2.301 58.627 56.287 0.066 0.000 0.926 273 K CB -0.091 32.442 32.500 0.056 0.000 0.713 273 K HN 0.463 nan 8.250 nan 0.000 0.444 274 E N 0.343 120.516 120.200 -0.045 0.000 2.152 274 E HA -0.064 4.287 4.350 0.002 0.000 0.192 274 E C 1.576 178.113 176.600 -0.105 0.000 0.983 274 E CA 1.340 57.708 56.400 -0.055 0.000 0.818 274 E CB -0.149 29.536 29.700 -0.024 0.000 0.758 274 E HN 0.380 nan 8.360 nan 0.000 0.467 275 A N 0.092 122.832 122.820 -0.133 0.000 1.898 275 A HA -0.076 4.245 4.320 0.002 0.000 0.216 275 A C 2.438 179.821 177.584 -0.335 0.000 1.181 275 A CA 1.504 53.461 52.037 -0.134 0.000 0.620 275 A CB -0.646 18.379 19.000 0.042 0.000 0.819 275 A HN 0.190 nan 8.150 nan 0.000 0.442 276 V N 0.149 119.674 119.914 -0.648 0.000 2.270 276 V HA -0.230 3.891 4.120 0.002 0.000 0.245 276 V C 2.289 178.113 176.094 -0.449 0.000 1.043 276 V CA 2.225 64.040 62.300 -0.809 0.000 1.014 276 V CB -0.856 30.149 31.823 -1.364 0.000 0.645 276 V HN 0.639 nan 8.190 nan 0.000 0.447 277 E N 0.659 120.692 120.200 -0.279 0.000 2.358 277 E HA -0.104 4.248 4.350 0.002 0.000 0.195 277 E C 2.126 178.681 176.600 -0.076 0.000 1.010 277 E CA 1.113 57.459 56.400 -0.089 0.000 0.856 277 E CB -0.134 29.568 29.700 0.004 0.000 0.795 277 E HN 0.710 nan 8.360 nan 0.000 0.504 278 S N 0.580 116.217 115.700 -0.104 0.000 2.607 278 S HA 0.173 4.645 4.470 0.002 0.000 0.224 278 S C 1.002 175.543 174.600 -0.098 0.000 0.969 278 S CA -0.088 58.066 58.200 -0.077 0.000 0.927 278 S CB 0.001 63.165 63.200 -0.060 0.000 0.772 278 S HN 0.192 nan 8.310 nan 0.000 0.533 279 A N 2.532 125.261 122.820 -0.151 0.000 2.520 279 A HA 0.306 4.628 4.320 0.002 0.000 0.235 279 A C 1.027 178.521 177.584 -0.150 0.000 1.065 279 A CA 0.224 52.158 52.037 -0.172 0.000 0.764 279 A CB 0.122 18.970 19.000 -0.254 0.000 1.002 279 A HN 0.577 nan 8.150 nan 0.000 0.502 280 D N -0.015 120.299 120.400 -0.144 0.000 2.349 280 D HA 0.247 4.888 4.640 0.002 0.000 0.214 280 D C -0.148 176.067 176.300 -0.143 0.000 1.063 280 D CA 0.091 54.018 54.000 -0.121 0.000 0.847 280 D CB 0.049 40.797 40.800 -0.087 0.000 0.933 280 D HN 0.289 nan 8.370 nan 0.000 0.513 281 L N 0.066 121.173 121.223 -0.194 0.000 2.588 281 L HA 0.454 4.796 4.340 0.002 0.000 0.263 281 L C -2.086 174.645 176.870 -0.232 0.000 0.935 281 L CA -0.707 54.018 54.840 -0.192 0.000 0.891 281 L CB 1.938 43.880 42.059 -0.195 0.000 1.318 281 L HN -0.078 nan 8.230 nan 0.000 0.409 282 I N 5.905 126.337 120.570 -0.229 0.000 2.389 282 I HA 0.386 4.557 4.170 0.002 0.000 0.288 282 I C -0.673 175.377 176.117 -0.112 0.000 0.999 282 I CA -0.558 60.587 61.300 -0.258 0.000 1.129 282 I CB 1.688 39.388 38.000 -0.500 0.000 1.288 282 I HN 0.471 nan 8.210 nan 0.000 0.444 283 L N 5.773 126.983 121.223 -0.021 0.000 2.288 283 L HA 0.302 4.643 4.340 0.002 0.000 0.283 283 L C 0.403 177.351 176.870 0.130 0.000 1.072 283 L CA -0.105 54.827 54.840 0.152 0.000 0.862 283 L CB 0.793 42.977 42.059 0.207 0.000 1.245 283 L HN 0.551 nan 8.230 nan 0.000 0.432 284 S N 3.243 119.042 115.700 0.165 0.000 2.410 284 S HA 0.448 4.920 4.470 0.002 0.000 0.304 284 S C -0.275 174.413 174.600 0.147 0.000 1.095 284 S CA -0.559 57.712 58.200 0.120 0.000 1.089 284 S CB 0.721 63.987 63.200 0.110 0.000 0.968 284 S HN 0.290 nan 8.310 nan 0.000 0.480 285 V N 5.127 125.063 119.914 0.037 0.000 2.311 285 V HA 0.631 4.752 4.120 0.002 0.000 0.275 285 V C 1.109 177.171 176.094 -0.053 0.000 1.022 285 V CA 0.048 62.316 62.300 -0.054 0.000 0.830 285 V CB 0.172 31.873 31.823 -0.204 0.000 1.012 285 V HN 1.241 nan 8.190 nan 0.000 0.452 286 G N 4.075 112.801 108.800 -0.123 0.000 2.212 286 G HA2 -0.026 3.936 3.960 0.002 0.000 0.255 286 G HA3 -0.026 3.936 3.960 0.002 0.000 0.255 286 G C 0.338 175.264 174.900 0.043 0.000 1.062 286 G CA -0.052 45.017 45.100 -0.053 0.000 0.815 286 G HN 1.469 nan 8.290 nan 0.000 0.497 287 A N -0.436 122.423 122.820 0.064 0.000 2.540 287 A HA 0.581 4.903 4.320 0.002 0.000 0.239 287 A C 0.476 178.191 177.584 0.218 0.000 1.061 287 A CA 0.946 53.103 52.037 0.200 0.000 0.758 287 A CB 0.588 19.747 19.000 0.264 0.000 0.991 287 A HN 1.618 nan 8.150 nan 0.000 0.502 288 L N 3.549 124.852 121.223 0.133 0.000 2.573 288 L HA 0.339 4.680 4.340 0.002 0.000 0.260 288 L C -0.989 175.918 176.870 0.062 0.000 0.997 288 L CA -0.412 54.478 54.840 0.084 0.000 0.890 288 L CB 0.803 42.881 42.059 0.032 0.000 1.179 288 L HN 0.706 nan 8.230 nan 0.000 0.439 289 L N 3.769 125.026 121.223 0.057 0.000 2.536 289 L HA 0.256 4.597 4.340 0.002 0.000 0.242 289 L C 0.892 177.833 176.870 0.118 0.000 1.280 289 L CA -0.170 54.676 54.840 0.010 0.000 1.221 289 L CB -0.028 42.000 42.059 -0.052 0.000 1.449 289 L HN 0.624 nan 8.230 nan 0.000 0.405 290 S N -1.864 113.870 115.700 0.057 0.000 2.614 290 S HA 0.093 4.564 4.470 0.002 0.000 0.265 290 S C 1.090 175.581 174.600 -0.181 0.000 1.303 290 S CA -0.374 57.862 58.200 0.059 0.000 1.000 290 S CB 1.388 64.584 63.200 -0.006 0.000 0.935 290 S HN 0.547 nan 8.310 nan 0.000 0.551 291 D N 1.495 121.680 120.400 -0.358 0.000 2.106 291 D HA -0.217 4.425 4.640 0.002 0.000 0.191 291 D C 1.384 177.555 176.300 -0.215 0.000 0.997 291 D CA 1.488 55.054 54.000 -0.724 0.000 0.834 291 D CB -0.668 39.847 40.800 -0.475 0.000 0.956 291 D HN 0.494 nan 8.370 nan 0.000 0.448 292 F N 0.394 120.213 119.950 -0.219 0.000 2.325 292 F HA 0.072 4.600 4.527 0.002 0.000 0.299 292 F C 2.103 177.776 175.800 -0.211 0.000 1.090 292 F CA 0.326 58.234 58.000 -0.154 0.000 1.392 292 F CB -1.364 37.556 39.000 -0.134 0.000 1.053 292 F HN 0.016 nan 8.300 nan 0.000 0.521 293 N N -0.453 118.237 118.700 -0.016 0.000 2.459 293 N HA -0.094 4.648 4.740 0.002 0.000 0.181 293 N C 0.866 176.340 175.510 -0.061 0.000 1.046 293 N CA 1.183 54.203 53.050 -0.050 0.000 0.904 293 N CB -0.014 38.456 38.487 -0.027 0.000 0.964 293 N HN 0.033 nan 8.380 nan 0.000 0.444 294 T N -1.575 112.898 114.554 -0.136 0.000 3.209 294 T HA 0.287 4.639 4.350 0.002 0.000 0.295 294 T C 0.350 174.952 174.700 -0.163 0.000 0.977 294 T CA 0.080 62.080 62.100 -0.167 0.000 0.922 294 T CB 0.450 69.085 68.868 -0.389 0.000 1.152 294 T HN 0.205 nan 8.240 nan 0.000 0.527 295 G N 2.306 111.023 108.800 -0.138 0.000 2.350 295 G HA2 -0.255 3.706 3.960 0.002 0.000 0.298 295 G HA3 -0.255 3.706 3.960 0.002 0.000 0.298 295 G C 0.386 175.187 174.900 -0.165 0.000 1.037 295 G CA 0.279 45.314 45.100 -0.109 0.000 1.074 295 G HN 0.635 nan 8.290 nan 0.000 0.511 296 S N -1.517 113.985 115.700 -0.329 0.000 3.628 296 S HA -0.235 4.236 4.470 0.002 0.000 0.373 296 S C 1.035 175.412 174.600 -0.372 0.000 0.968 296 S CA 1.250 59.122 58.200 -0.546 0.000 1.215 296 S CB -1.854 61.245 63.200 -0.169 0.000 0.912 296 S HN 2.037 nan 8.310 nan 0.000 0.495 297 F N -1.795 118.109 119.950 -0.077 0.000 3.056 297 F HA -0.256 4.272 4.527 0.002 0.000 0.301 297 F C 1.121 176.868 175.800 -0.089 0.000 0.907 297 F CA 0.529 58.450 58.000 -0.132 0.000 1.113 297 F CB -2.460 36.480 39.000 -0.100 0.000 1.123 297 F HN 0.563 nan 8.300 nan 0.000 0.661 298 S N -2.613 113.099 115.700 0.020 0.000 2.572 298 S HA 0.218 4.689 4.470 0.002 0.000 0.228 298 S C 0.280 174.951 174.600 0.118 0.000 0.963 298 S CA -0.477 57.755 58.200 0.053 0.000 0.939 298 S CB -0.052 63.152 63.200 0.006 0.000 0.804 298 S HN 0.264 nan 8.310 nan 0.000 0.480 299 Y N 2.382 122.612 120.300 -0.116 0.000 2.712 299 Y HA 0.310 4.861 4.550 0.002 0.000 0.333 299 Y C 1.087 176.894 175.900 -0.155 0.000 1.225 299 Y CA -0.880 57.116 58.100 -0.173 0.000 1.499 299 Y CB 0.418 38.660 38.460 -0.364 0.000 1.288 299 Y HN 0.291 nan 8.280 nan 0.000 0.575 300 S N 4.606 120.321 115.700 0.025 0.000 2.204 300 S HA 0.328 4.799 4.470 0.002 0.000 0.178 300 S C -0.904 173.742 174.600 0.075 0.000 1.493 300 S CA -0.508 57.711 58.200 0.031 0.000 1.266 300 S CB -0.732 62.497 63.200 0.048 0.000 1.232 300 S HN 0.503 nan 8.310 nan 0.000 0.406 301 Y N 1.749 122.088 120.300 0.066 0.000 2.712 301 Y HA 0.050 4.601 4.550 0.002 0.000 0.333 301 Y C 1.525 177.421 175.900 -0.008 0.000 1.225 301 Y CA -0.392 57.701 58.100 -0.012 0.000 1.499 301 Y CB 0.604 39.065 38.460 0.002 0.000 1.288 301 Y HN 0.212 nan 8.280 nan 0.000 0.575 302 K N 1.858 122.338 120.400 0.133 0.000 2.410 302 K HA 0.094 4.416 4.320 0.002 0.000 0.200 302 K C 0.171 176.791 176.600 0.034 0.000 1.023 302 K CA 0.144 56.469 56.287 0.064 0.000 1.149 302 K CB 0.056 32.572 32.500 0.028 0.000 0.859 302 K HN 0.690 nan 8.250 nan 0.000 0.514 303 T N -2.312 112.260 114.554 0.030 0.000 2.916 303 T HA 0.444 4.795 4.350 0.002 0.000 0.292 303 T C 0.538 175.250 174.700 0.019 0.000 1.055 303 T CA -0.857 61.238 62.100 -0.008 0.000 1.009 303 T CB 2.101 70.927 68.868 -0.071 0.000 1.118 303 T HN -0.240 nan 8.240 nan 0.000 0.497 304 K N 0.659 121.065 120.400 0.011 0.000 2.358 304 K HA 0.166 4.487 4.320 0.002 0.000 0.197 304 K C 0.407 177.006 176.600 -0.002 0.000 1.025 304 K CA -0.196 56.105 56.287 0.025 0.000 1.104 304 K CB -0.177 32.341 32.500 0.030 0.000 0.855 304 K HN 0.501 nan 8.250 nan 0.000 0.531 305 N N 1.982 120.661 118.700 -0.036 0.000 3.050 305 N HA 0.120 4.861 4.740 0.002 0.000 0.289 305 N C -1.079 174.381 175.510 -0.083 0.000 1.209 305 N CA 0.060 53.079 53.050 -0.052 0.000 1.154 305 N CB -0.535 37.913 38.487 -0.065 0.000 1.444 305 N HN 0.100 nan 8.380 nan 0.000 0.529 306 I N 1.100 121.637 120.570 -0.056 0.000 2.406 306 I HA 0.267 4.438 4.170 0.002 0.000 0.290 306 I C -0.360 175.730 176.117 -0.045 0.000 0.999 306 I CA -1.087 60.169 61.300 -0.072 0.000 1.124 306 I CB 2.035 40.015 38.000 -0.034 0.000 1.289 306 I HN -0.160 nan 8.210 nan 0.000 0.441 307 V N 6.051 125.924 119.914 -0.068 0.000 2.350 307 V HA 0.245 4.366 4.120 0.002 0.000 0.276 307 V C 0.021 176.034 176.094 -0.134 0.000 1.028 307 V CA -0.613 61.602 62.300 -0.142 0.000 0.860 307 V CB 1.058 32.751 31.823 -0.217 0.000 0.990 307 V HN 0.672 nan 8.190 nan 0.000 0.453 308 E N 4.906 125.020 120.200 -0.143 0.000 2.115 308 E HA 0.389 4.740 4.350 0.002 0.000 0.282 308 E C -1.175 175.228 176.600 -0.329 0.000 0.987 308 E CA -0.297 56.024 56.400 -0.132 0.000 0.797 308 E CB 1.190 30.916 29.700 0.042 0.000 1.086 308 E HN 0.516 nan 8.360 nan 0.000 0.397 309 F N 3.127 122.888 119.950 -0.316 0.000 2.420 309 F HA 0.236 4.765 4.527 0.002 0.000 0.352 309 F C 0.923 176.381 175.800 -0.570 0.000 1.108 309 F CA -0.162 57.651 58.000 -0.313 0.000 1.162 309 F CB 0.663 39.538 39.000 -0.209 0.000 1.118 309 F HN 0.383 nan 8.300 nan 0.000 0.510 310 H N 0.127 119.130 119.070 -0.111 0.000 2.894 310 H HA 0.167 4.724 4.556 0.002 0.000 0.368 310 H C 0.822 176.054 175.328 -0.160 0.000 1.181 310 H CA -0.178 55.755 56.048 -0.190 0.000 1.146 310 H CB 2.041 31.540 29.762 -0.439 0.000 1.839 310 H HN 0.555 nan 8.280 nan 0.000 0.557 311 S N 0.344 115.998 115.700 -0.077 0.000 2.387 311 S HA -0.206 4.265 4.470 0.002 0.000 0.230 311 S C 0.952 175.491 174.600 -0.102 0.000 1.035 311 S CA 1.989 60.041 58.200 -0.246 0.000 1.014 311 S CB -0.100 62.577 63.200 -0.872 0.000 0.836 311 S HN 0.765 nan 8.310 nan 0.000 0.466 312 D N 0.420 120.826 120.400 0.011 0.000 2.469 312 D HA 0.104 4.745 4.640 0.002 0.000 0.213 312 D C 0.531 176.966 176.300 0.225 0.000 1.135 312 D CA -0.095 53.964 54.000 0.099 0.000 0.834 312 D CB -0.252 40.606 40.800 0.097 0.000 1.009 312 D HN 0.763 nan 8.370 nan 0.000 0.507 313 H N -2.250 116.869 119.070 0.082 0.000 2.967 313 H HA 0.498 5.055 4.556 0.002 0.000 0.318 313 H C -1.536 173.879 175.328 0.146 0.000 1.375 313 H CA -0.931 55.183 56.048 0.110 0.000 1.132 313 H CB 0.659 30.472 29.762 0.084 0.000 1.848 313 H HN -0.236 nan 8.280 nan 0.000 0.524 314 M N 1.267 120.942 119.600 0.127 0.000 2.602 314 M HA 0.446 4.928 4.480 0.002 0.000 0.312 314 M C -0.491 175.959 176.300 0.249 0.000 1.181 314 M CA -0.606 54.706 55.300 0.019 0.000 0.910 314 M CB 2.499 35.061 32.600 -0.063 0.000 1.723 314 M HN 0.719 nan 8.290 nan 0.000 0.459 315 K N 2.103 122.581 120.400 0.131 0.000 2.427 315 K HA 0.769 5.090 4.320 0.002 0.000 0.252 315 K C -1.791 174.870 176.600 0.102 0.000 0.931 315 K CA -0.431 55.979 56.287 0.205 0.000 0.793 315 K CB 1.892 34.514 32.500 0.204 0.000 1.211 315 K HN 0.709 nan 8.250 nan 0.000 0.426 316 I N 4.996 125.677 120.570 0.184 0.000 2.468 316 I HA 0.320 4.491 4.170 0.002 0.000 0.285 316 I C 0.603 176.773 176.117 0.089 0.000 1.039 316 I CA -0.764 60.593 61.300 0.094 0.000 1.074 316 I CB 1.722 39.790 38.000 0.112 0.000 1.228 316 I HN 0.920 nan 8.210 nan 0.000 0.436 317 R N 3.836 124.363 120.500 0.045 0.000 3.869 317 R HA -0.288 4.053 4.340 0.002 0.000 0.424 317 R C 0.652 176.980 176.300 0.046 0.000 0.241 317 R CA 2.457 58.580 56.100 0.040 0.000 1.351 317 R CB -0.628 29.690 30.300 0.030 0.000 0.979 317 R HN 0.748 nan 8.270 nan 0.000 0.572 318 N N 0.715 119.433 118.700 0.029 0.000 2.412 318 N HA 0.126 4.868 4.740 0.002 0.000 0.184 318 N C -0.364 175.135 175.510 -0.019 0.000 1.101 318 N CA 0.798 53.855 53.050 0.011 0.000 0.881 318 N CB 0.573 39.060 38.487 0.000 0.000 0.969 318 N HN 0.447 nan 8.380 nan 0.000 0.459 319 A N 1.139 123.947 122.820 -0.021 0.000 2.354 319 A HA 0.400 4.721 4.320 0.002 0.000 0.281 319 A C 0.258 177.732 177.584 -0.184 0.000 1.174 319 A CA -0.038 51.910 52.037 -0.148 0.000 0.828 319 A CB 0.290 19.224 19.000 -0.111 0.000 1.099 319 A HN -0.035 nan 8.150 nan 0.000 0.516 320 T N 2.215 116.593 114.554 -0.292 0.000 2.867 320 T HA 0.563 4.914 4.350 0.002 0.000 0.282 320 T C -0.811 173.620 174.700 -0.448 0.000 1.000 320 T CA 0.256 62.257 62.100 -0.166 0.000 1.042 320 T CB 0.316 69.144 68.868 -0.068 0.000 0.973 320 T HN 0.346 nan 8.240 nan 0.000 0.465 321 F N 2.987 122.982 119.950 0.075 0.000 2.564 321 F HA 0.341 4.869 4.527 0.002 0.000 0.361 321 F C -2.312 173.544 175.800 0.093 0.000 1.161 321 F CA -2.520 55.515 58.000 0.058 0.000 1.198 321 F CB 0.794 39.815 39.000 0.034 0.000 1.424 321 F HN 0.261 nan 8.300 nan 0.000 0.517 322 P HA 0.123 nan 4.420 nan 0.000 0.262 322 P C 0.984 178.373 177.300 0.148 0.000 1.182 322 P CA 1.172 64.341 63.100 0.115 0.000 0.761 322 P CB 0.781 32.501 31.700 0.033 0.000 0.795 323 G N 1.424 110.318 108.800 0.155 0.000 2.205 323 G HA2 -0.232 3.729 3.960 0.002 0.000 0.261 323 G HA3 -0.232 3.729 3.960 0.002 0.000 0.261 323 G C 0.065 175.053 174.900 0.146 0.000 0.980 323 G CA -0.067 45.112 45.100 0.132 0.000 0.632 323 G HN 0.529 nan 8.290 nan 0.000 0.533 324 V N 2.238 122.255 119.914 0.170 0.000 2.405 324 V HA 0.353 4.474 4.120 0.002 0.000 0.264 324 V C 0.681 176.843 176.094 0.114 0.000 1.048 324 V CA 0.054 62.437 62.300 0.138 0.000 0.966 324 V CB 1.085 32.972 31.823 0.107 0.000 1.015 324 V HN 0.473 nan 8.190 nan 0.000 0.477 325 Q N 4.689 124.563 119.800 0.123 0.000 2.267 325 Q HA 0.301 4.642 4.340 0.002 0.000 0.255 325 Q C 1.319 177.340 176.000 0.035 0.000 0.923 325 Q CA -0.309 55.529 55.803 0.057 0.000 0.925 325 Q CB 1.513 30.268 28.738 0.028 0.000 1.195 325 Q HN 0.867 nan 8.270 nan 0.000 0.417 326 M N 0.995 120.604 119.600 0.016 0.000 2.279 326 M HA -0.142 4.339 4.480 0.002 0.000 0.264 326 M C 1.608 177.910 176.300 0.003 0.000 1.062 326 M CA 1.548 56.902 55.300 0.090 0.000 1.099 326 M CB -0.255 32.436 32.600 0.152 0.000 1.394 326 M HN 0.392 nan 8.290 nan 0.000 0.426 327 K N 1.341 121.641 120.400 -0.167 0.000 2.020 327 K HA -0.144 4.177 4.320 0.002 0.000 0.212 327 K C 1.304 177.775 176.600 -0.214 0.000 1.050 327 K CA 2.239 58.344 56.287 -0.302 0.000 0.929 327 K CB -0.569 31.568 32.500 -0.605 0.000 0.714 327 K HN 0.448 nan 8.250 nan 0.000 0.443 328 F N -0.185 119.790 119.950 0.043 0.000 2.293 328 F HA 0.026 4.554 4.527 0.002 0.000 0.297 328 F C 2.204 178.026 175.800 0.037 0.000 1.089 328 F CA 0.415 58.435 58.000 0.034 0.000 1.377 328 F CB -0.766 38.253 39.000 0.030 0.000 1.051 328 F HN -0.168 nan 8.300 nan 0.000 0.511 329 V N 0.401 120.443 119.914 0.212 0.000 2.287 329 V HA -0.295 3.826 4.120 0.002 0.000 0.248 329 V C 2.451 178.644 176.094 0.165 0.000 1.053 329 V CA 1.723 64.124 62.300 0.169 0.000 1.027 329 V CB -0.817 31.104 31.823 0.163 0.000 0.646 329 V HN 0.280 nan 8.190 nan 0.000 0.447 330 L N -0.729 120.570 121.223 0.126 0.000 2.017 330 L HA -0.217 4.125 4.340 0.002 0.000 0.208 330 L C 2.747 179.625 176.870 0.013 0.000 1.073 330 L CA 1.646 56.491 54.840 0.008 0.000 0.745 330 L CB -0.648 41.328 42.059 -0.138 0.000 0.894 330 L HN 0.348 nan 8.230 nan 0.000 0.432 331 Q N 0.138 119.966 119.800 0.046 0.000 2.061 331 Q HA -0.257 4.084 4.340 0.002 0.000 0.204 331 Q C 2.198 178.234 176.000 0.061 0.000 0.984 331 Q CA 1.693 57.532 55.803 0.060 0.000 0.846 331 Q CB -0.095 28.718 28.738 0.126 0.000 0.902 331 Q HN 0.485 nan 8.270 nan 0.000 0.421 332 K N 0.338 120.788 120.400 0.084 0.000 2.288 332 K HA -0.022 4.299 4.320 0.002 0.000 0.201 332 K C 1.984 178.606 176.600 0.037 0.000 1.048 332 K CA 0.438 56.760 56.287 0.057 0.000 0.956 332 K CB 0.045 32.581 32.500 0.059 0.000 0.746 332 K HN 0.153 nan 8.250 nan 0.000 0.461 333 L N 1.056 122.305 121.223 0.043 0.000 2.265 333 L HA -0.146 4.195 4.340 0.002 0.000 0.215 333 L C 1.919 178.789 176.870 -0.001 0.000 1.117 333 L CA 0.776 55.633 54.840 0.029 0.000 0.782 333 L CB -0.338 41.753 42.059 0.054 0.000 0.914 333 L HN 0.206 nan 8.230 nan 0.000 0.441 334 L N -1.058 120.161 121.223 -0.007 0.000 2.265 334 L HA -0.175 4.166 4.340 0.002 0.000 0.215 334 L C 2.425 179.284 176.870 -0.017 0.000 1.117 334 L CA 1.032 55.859 54.840 -0.023 0.000 0.782 334 L CB -0.954 41.093 42.059 -0.020 0.000 0.914 334 L HN 0.273 nan 8.230 nan 0.000 0.441 335 T N -0.192 114.359 114.554 -0.005 0.000 2.770 335 T HA -0.048 4.304 4.350 0.002 0.000 0.263 335 T C 1.632 176.327 174.700 -0.008 0.000 1.039 335 T CA 1.500 63.598 62.100 -0.004 0.000 1.142 335 T CB 0.001 68.870 68.868 0.003 0.000 0.868 335 T HN 0.458 nan 8.240 nan 0.000 0.435 336 A N -0.566 122.250 122.820 -0.007 0.000 2.508 336 A HA 0.491 4.812 4.320 0.002 0.000 0.250 336 A C 1.787 179.364 177.584 -0.012 0.000 1.208 336 A CA -0.364 51.670 52.037 -0.006 0.000 0.960 336 A CB -0.267 18.733 19.000 0.001 0.000 1.099 336 A HN 0.458 nan 8.150 nan 0.000 0.542 337 I N -0.329 120.226 120.570 -0.025 0.000 2.394 337 I HA -0.182 3.989 4.170 0.002 0.000 0.251 337 I C 2.500 178.576 176.117 -0.068 0.000 1.136 337 I CA 1.222 62.497 61.300 -0.042 0.000 1.425 337 I CB 0.090 38.052 38.000 -0.062 0.000 1.079 337 I HN 0.360 nan 8.210 nan 0.000 0.425 338 A N 0.160 122.939 122.820 -0.067 0.000 1.902 338 A HA -0.315 4.007 4.320 0.002 0.000 0.217 338 A C 1.959 179.529 177.584 -0.024 0.000 1.181 338 A CA 2.255 54.253 52.037 -0.065 0.000 0.623 338 A CB -0.818 18.151 19.000 -0.052 0.000 0.818 338 A HN 0.562 nan 8.150 nan 0.000 0.443 339 D N -0.322 120.073 120.400 -0.010 0.000 2.117 339 D HA -0.028 4.613 4.640 0.002 0.000 0.197 339 D C 1.970 178.283 176.300 0.023 0.000 0.987 339 D CA 1.574 55.579 54.000 0.008 0.000 0.829 339 D CB -0.183 40.621 40.800 0.007 0.000 0.961 339 D HN 0.335 nan 8.370 nan 0.000 0.460 340 A N 0.183 123.016 122.820 0.021 0.000 1.972 340 A HA 0.102 4.423 4.320 0.002 0.000 0.219 340 A C 2.197 179.830 177.584 0.081 0.000 1.169 340 A CA 1.724 53.788 52.037 0.044 0.000 0.635 340 A CB -0.711 18.314 19.000 0.042 0.000 0.810 340 A HN 0.332 nan 8.150 nan 0.000 0.446 341 A N 0.172 123.034 122.820 0.070 0.000 2.307 341 A HA 0.154 4.475 4.320 0.002 0.000 0.218 341 A C 1.746 179.429 177.584 0.165 0.000 1.228 341 A CA 0.796 52.918 52.037 0.142 0.000 0.857 341 A CB -0.476 18.491 19.000 -0.054 0.000 0.897 341 A HN 0.694 nan 8.150 nan 0.000 0.495 342 K N -0.779 119.682 120.400 0.103 0.000 2.283 342 K HA -0.021 4.301 4.320 0.002 0.000 0.202 342 K C 1.388 178.052 176.600 0.107 0.000 1.048 342 K CA 1.408 57.747 56.287 0.088 0.000 0.948 342 K CB -0.391 32.138 32.500 0.049 0.000 0.742 342 K HN 0.199 nan 8.250 nan 0.000 0.458 343 G N 0.495 109.372 108.800 0.128 0.000 2.985 343 G HA2 -0.134 3.827 3.960 0.002 0.000 0.209 343 G HA3 -0.134 3.827 3.960 0.002 0.000 0.209 343 G C -0.392 174.603 174.900 0.158 0.000 1.165 343 G CA -0.396 44.772 45.100 0.113 0.000 0.776 343 G HN 0.378 nan 8.290 nan 0.000 0.541 344 Y N 1.735 122.091 120.300 0.094 0.000 2.496 344 Y HA 0.465 5.016 4.550 0.002 0.000 0.334 344 Y C 0.079 176.030 175.900 0.085 0.000 1.080 344 Y CA -1.047 57.124 58.100 0.119 0.000 1.355 344 Y CB 0.516 39.139 38.460 0.271 0.000 1.193 344 Y HN -0.162 nan 8.280 nan 0.000 0.523 345 K N 9.064 129.188 120.400 -0.461 0.000 2.267 345 K HA 0.317 4.638 4.320 0.002 0.000 0.282 345 K C -2.572 173.476 176.600 -0.921 0.000 1.078 345 K CA -1.850 54.140 56.287 -0.496 0.000 0.903 345 K CB 0.629 32.986 32.500 -0.240 0.000 1.111 345 K HN 0.463 nan 8.250 nan 0.000 0.475 346 P HA -0.075 nan 4.420 nan 0.000 0.261 346 P C -0.733 176.427 177.300 -0.234 0.000 1.183 346 P CA -0.134 62.661 63.100 -0.508 0.000 0.761 346 P CB 0.487 32.111 31.700 -0.126 0.000 0.785 347 V N 3.482 123.365 119.914 -0.052 0.000 2.546 347 V HA 0.365 4.486 4.120 0.002 0.000 0.284 347 V C 0.891 177.020 176.094 0.058 0.000 1.050 347 V CA -0.700 61.620 62.300 0.034 0.000 0.981 347 V CB 0.795 32.686 31.823 0.113 0.000 0.990 347 V HN 0.675 nan 8.190 nan 0.000 0.474 348 A N 4.682 127.519 122.820 0.029 0.000 2.520 348 A HA 0.465 4.786 4.320 0.002 0.000 0.235 348 A C 0.153 177.764 177.584 0.044 0.000 1.065 348 A CA 0.058 52.112 52.037 0.028 0.000 0.764 348 A CB 0.234 19.243 19.000 0.015 0.000 1.002 348 A HN 1.380 nan 8.150 nan 0.000 0.502 349 V N 0.044 119.973 119.914 0.024 0.000 2.716 349 V HA 0.664 4.785 4.120 0.002 0.000 0.304 349 V C -2.552 173.547 176.094 0.009 0.000 1.053 349 V CA -2.319 59.981 62.300 0.001 0.000 0.984 349 V CB 0.618 32.385 31.823 -0.093 0.000 1.021 349 V HN 0.741 nan 8.190 nan 0.000 0.467 350 P HA 0.328 nan 4.420 nan 0.000 0.266 350 P C -0.101 177.202 177.300 0.004 0.000 1.195 350 P CA 0.295 63.414 63.100 0.032 0.000 0.768 350 P CB 0.320 32.064 31.700 0.074 0.000 0.838 351 A N 3.253 126.081 122.820 0.013 0.000 2.445 351 A HA 0.279 4.600 4.320 0.002 0.000 0.242 351 A C 0.631 178.226 177.584 0.018 0.000 1.075 351 A CA -0.282 51.764 52.037 0.013 0.000 0.777 351 A CB -0.055 18.953 19.000 0.014 0.000 1.013 351 A HN 0.680 nan 8.150 nan 0.000 0.493 352 R N 1.279 121.796 120.500 0.028 0.000 2.643 352 R HA 0.287 4.628 4.340 0.002 0.000 0.270 352 R C -0.257 176.056 176.300 0.022 0.000 1.061 352 R CA 0.337 56.460 56.100 0.038 0.000 1.107 352 R CB -0.137 30.198 30.300 0.059 0.000 0.999 352 R HN 0.529 nan 8.270 nan 0.000 0.460 353 T N 5.833 120.397 114.554 0.017 0.000 2.866 353 T HA 0.061 4.412 4.350 0.002 0.000 0.293 353 T C -2.048 172.651 174.700 -0.002 0.000 1.005 353 T CA -0.266 61.837 62.100 0.005 0.000 1.162 353 T CB 0.213 69.080 68.868 -0.002 0.000 0.968 353 T HN 0.576 nan 8.240 nan 0.000 0.530 354 P HA 0.294 nan 4.420 nan 0.000 0.269 354 P C -0.430 176.857 177.300 -0.021 0.000 1.209 354 P CA -0.462 62.635 63.100 -0.005 0.000 0.776 354 P CB 0.356 32.057 31.700 0.001 0.000 0.876 355 A N 3.077 125.883 122.820 -0.023 0.000 2.547 355 A HA -0.006 4.316 4.320 0.002 0.000 0.233 355 A C 0.535 178.090 177.584 -0.047 0.000 1.067 355 A CA 0.061 52.071 52.037 -0.045 0.000 0.763 355 A CB -0.433 18.551 19.000 -0.026 0.000 1.007 355 A HN 0.557 nan 8.150 nan 0.000 0.506 356 N N 0.556 119.196 118.700 -0.099 0.000 2.458 356 N HA 0.301 5.042 4.740 0.002 0.000 0.258 356 N C 0.436 175.970 175.510 0.041 0.000 1.219 356 N CA 0.887 53.905 53.050 -0.054 0.000 0.902 356 N CB 0.714 39.085 38.487 -0.193 0.000 1.076 356 N HN 0.828 nan 8.380 nan 0.000 0.455 357 A N 1.605 124.471 122.820 0.077 0.000 2.531 357 A HA 0.341 4.663 4.320 0.002 0.000 0.236 357 A C 0.624 178.288 177.584 0.132 0.000 1.062 357 A CA -0.252 51.837 52.037 0.087 0.000 0.760 357 A CB -0.105 18.940 19.000 0.075 0.000 0.995 357 A HN 0.758 nan 8.150 nan 0.000 0.501 358 A N 1.416 124.297 122.820 0.102 0.000 2.540 358 A HA 0.463 4.784 4.320 0.002 0.000 0.239 358 A C 0.428 178.067 177.584 0.091 0.000 1.061 358 A CA 0.631 52.732 52.037 0.107 0.000 0.758 358 A CB -0.596 18.447 19.000 0.072 0.000 0.991 358 A HN 2.218 nan 8.150 nan 0.000 0.502 359 V N -0.059 119.906 119.914 0.085 0.000 3.114 359 V HA 0.738 4.859 4.120 0.002 0.000 0.308 359 V C -2.890 173.197 176.094 -0.011 0.000 1.168 359 V CA -2.356 59.955 62.300 0.019 0.000 1.015 359 V CB 1.072 32.877 31.823 -0.030 0.000 1.050 359 V HN 0.730 nan 8.190 nan 0.000 0.433 360 P HA 0.325 nan 4.420 nan 0.000 0.267 360 P C 0.905 178.169 177.300 -0.059 0.000 1.200 360 P CA 0.430 63.508 63.100 -0.035 0.000 0.772 360 P CB 0.878 32.555 31.700 -0.040 0.000 0.855 361 A N 2.198 124.996 122.820 -0.038 0.000 2.024 361 A HA -0.172 4.149 4.320 0.002 0.000 0.220 361 A C 1.883 179.425 177.584 -0.071 0.000 1.164 361 A CA 2.028 54.040 52.037 -0.042 0.000 0.643 361 A CB -1.205 17.786 19.000 -0.015 0.000 0.806 361 A HN 0.610 nan 8.150 nan 0.000 0.451 362 S N -1.518 114.141 115.700 -0.069 0.000 2.575 362 S HA 0.097 4.568 4.470 0.002 0.000 0.215 362 S C 0.818 175.355 174.600 -0.105 0.000 0.966 362 S CA 0.568 58.724 58.200 -0.072 0.000 0.911 362 S CB -0.926 62.245 63.200 -0.049 0.000 0.780 362 S HN 0.433 nan 8.310 nan 0.000 0.514 363 T N 4.739 119.204 114.554 -0.149 0.000 2.831 363 T HA 0.216 4.567 4.350 0.002 0.000 0.291 363 T C -2.752 171.809 174.700 -0.231 0.000 0.981 363 T CA -1.309 60.673 62.100 -0.196 0.000 1.174 363 T CB -0.027 68.677 68.868 -0.273 0.000 0.929 363 T HN 0.166 nan 8.240 nan 0.000 0.532 364 P HA 0.173 nan 4.420 nan 0.000 0.271 364 P C -0.146 177.021 177.300 -0.222 0.000 1.216 364 P CA -0.359 62.648 63.100 -0.155 0.000 0.776 364 P CB 0.371 32.013 31.700 -0.096 0.000 0.881 365 L N 3.477 124.581 121.223 -0.199 0.000 2.490 365 L HA 0.097 4.438 4.340 0.002 0.000 0.274 365 L C 1.021 177.809 176.870 -0.138 0.000 1.201 365 L CA 0.596 55.302 54.840 -0.223 0.000 0.869 365 L CB 0.014 42.001 42.059 -0.120 0.000 1.123 365 L HN 0.275 nan 8.230 nan 0.000 0.484 366 K N 2.755 123.084 120.400 -0.120 0.000 2.385 366 K HA 0.263 4.584 4.320 0.002 0.000 0.248 366 K C 0.298 176.875 176.600 -0.037 0.000 0.955 366 K CA -0.862 55.400 56.287 -0.041 0.000 0.816 366 K CB 1.942 34.437 32.500 -0.007 0.000 1.250 366 K HN 0.467 nan 8.250 nan 0.000 0.434 367 Q N 1.049 120.842 119.800 -0.012 0.000 2.030 367 Q HA -0.226 4.116 4.340 0.002 0.000 0.204 367 Q C 1.651 177.662 176.000 0.018 0.000 0.986 367 Q CA 1.852 57.642 55.803 -0.020 0.000 0.843 367 Q CB 0.160 29.016 28.738 0.197 0.000 0.904 367 Q HN 0.678 nan 8.270 nan 0.000 0.420 368 E N -0.106 120.163 120.200 0.114 0.000 2.051 368 E HA -0.216 4.135 4.350 0.002 0.000 0.192 368 E C 1.761 178.398 176.600 0.061 0.000 0.991 368 E CA 1.162 57.641 56.400 0.131 0.000 0.799 368 E CB -0.257 29.505 29.700 0.104 0.000 0.748 368 E HN 0.402 nan 8.360 nan 0.000 0.449 369 W N 1.013 122.228 121.300 -0.141 0.000 2.335 369 W HA -0.232 4.429 4.660 0.002 0.000 0.311 369 W C 2.335 178.636 176.519 -0.363 0.000 1.213 369 W CA 2.170 59.393 57.345 -0.203 0.000 1.274 369 W CB -0.216 29.127 29.460 -0.196 0.000 1.148 369 W HN 0.100 nan 8.180 nan 0.000 0.498 370 M N -0.676 118.776 119.600 -0.246 0.000 2.086 370 M HA -0.214 4.267 4.480 0.002 0.000 0.261 370 M C 1.847 177.632 176.300 -0.859 0.000 1.067 370 M CA 2.467 57.276 55.300 -0.818 0.000 1.116 370 M CB -0.677 31.325 32.600 -0.997 0.000 1.348 370 M HN 0.181 nan 8.290 nan 0.000 0.407 371 W N 0.041 121.138 121.300 -0.337 0.000 2.402 371 W HA -0.132 4.530 4.660 0.002 0.000 0.286 371 W C 2.053 178.405 176.519 -0.279 0.000 1.221 371 W CA 0.782 57.953 57.345 -0.290 0.000 1.257 371 W CB -0.600 28.739 29.460 -0.202 0.000 1.120 371 W HN 0.338 nan 8.180 nan 0.000 0.551 372 N N 0.201 118.810 118.700 -0.151 0.000 2.409 372 N HA -0.148 4.593 4.740 0.002 0.000 0.179 372 N C 1.610 176.903 175.510 -0.362 0.000 1.032 372 N CA 1.038 53.961 53.050 -0.213 0.000 0.898 372 N CB -0.103 38.259 38.487 -0.208 0.000 0.971 372 N HN 0.049 nan 8.380 nan 0.000 0.441 373 Q N -0.452 118.966 119.800 -0.638 0.000 2.269 373 Q HA 0.143 4.484 4.340 0.002 0.000 0.201 373 Q C 1.624 177.516 176.000 -0.181 0.000 0.946 373 Q CA 0.364 55.790 55.803 -0.628 0.000 0.877 373 Q CB -0.153 27.787 28.738 -1.331 0.000 0.963 373 Q HN 0.342 nan 8.270 nan 0.000 0.472 374 L N -0.310 120.843 121.223 -0.117 0.000 2.131 374 L HA 0.012 4.354 4.340 0.002 0.000 0.210 374 L C 1.842 178.843 176.870 0.217 0.000 1.092 374 L CA 2.229 57.169 54.840 0.167 0.000 0.759 374 L CB -0.962 41.144 42.059 0.077 0.000 0.903 374 L HN 0.277 nan 8.230 nan 0.000 0.435 375 G N -0.694 108.176 108.800 0.115 0.000 2.462 375 G HA2 -0.316 3.645 3.960 0.002 0.000 0.220 375 G HA3 -0.316 3.645 3.960 0.002 0.000 0.220 375 G C 1.380 176.345 174.900 0.108 0.000 1.121 375 G CA 0.819 45.990 45.100 0.118 0.000 0.758 375 G HN 0.487 nan 8.290 nan 0.000 0.559 376 N N 0.096 118.865 118.700 0.115 0.000 2.149 376 N HA -0.116 4.625 4.740 0.002 0.000 0.188 376 N C 1.639 177.258 175.510 0.181 0.000 1.019 376 N CA 0.979 54.106 53.050 0.128 0.000 0.857 376 N CB -0.415 38.152 38.487 0.133 0.000 0.997 376 N HN 0.454 nan 8.380 nan 0.000 0.426 377 F N 1.431 121.437 119.950 0.094 0.000 2.270 377 F HA 0.224 4.753 4.527 0.002 0.000 0.295 377 F C 0.631 176.455 175.800 0.040 0.000 1.087 377 F CA -0.067 57.983 58.000 0.084 0.000 1.365 377 F CB -0.205 38.866 39.000 0.118 0.000 1.056 377 F HN -0.180 nan 8.300 nan 0.000 0.506 378 L N 2.490 123.631 121.223 -0.137 0.000 2.506 378 L HA 0.071 4.412 4.340 0.002 0.000 0.281 378 L C 0.069 176.793 176.870 -0.243 0.000 1.228 378 L CA 0.185 54.862 54.840 -0.272 0.000 0.850 378 L CB 0.208 42.234 42.059 -0.055 0.000 1.110 378 L HN 0.318 nan 8.230 nan 0.000 0.496 379 Q N 1.230 120.871 119.800 -0.264 0.000 2.451 379 Q HA 0.430 4.771 4.340 0.002 0.000 0.281 379 Q C -1.108 174.812 176.000 -0.132 0.000 1.099 379 Q CA -1.054 54.647 55.803 -0.171 0.000 0.806 379 Q CB 1.828 30.460 28.738 -0.178 0.000 1.419 379 Q HN 0.456 nan 8.270 nan 0.000 0.427 380 E N -0.051 120.095 120.200 -0.089 0.000 2.534 380 E HA 0.081 4.432 4.350 0.002 0.000 0.264 380 E C 0.521 177.079 176.600 -0.071 0.000 0.981 380 E CA 1.572 57.931 56.400 -0.070 0.000 0.948 380 E CB 0.146 29.819 29.700 -0.046 0.000 0.934 380 E HN 0.966 nan 8.360 nan 0.000 0.459 381 G N 3.120 111.883 108.800 -0.061 0.000 2.225 381 G HA2 -0.238 3.723 3.960 0.002 0.000 0.254 381 G HA3 -0.238 3.723 3.960 0.002 0.000 0.254 381 G C -0.014 174.854 174.900 -0.054 0.000 0.988 381 G CA 0.119 45.193 45.100 -0.045 0.000 0.625 381 G HN 0.582 nan 8.290 nan 0.000 0.527 382 D N 0.416 120.760 120.400 -0.094 0.000 2.443 382 D HA 0.397 5.039 4.640 0.002 0.000 0.239 382 D C 0.709 176.967 176.300 -0.071 0.000 1.136 382 D CA 0.234 54.173 54.000 -0.102 0.000 0.879 382 D CB 1.488 42.187 40.800 -0.168 0.000 1.195 382 D HN 0.210 nan 8.370 nan 0.000 0.443 383 V N 2.766 122.670 119.914 -0.018 0.000 2.407 383 V HA 0.289 4.410 4.120 0.002 0.000 0.278 383 V C 0.238 176.351 176.094 0.032 0.000 1.037 383 V CA -0.632 61.688 62.300 0.034 0.000 0.900 383 V CB 1.647 33.498 31.823 0.046 0.000 0.983 383 V HN 0.209 nan 8.190 nan 0.000 0.459 384 V N 6.890 126.806 119.914 0.003 0.000 2.407 384 V HA 0.531 4.652 4.120 0.002 0.000 0.291 384 V C -0.319 175.858 176.094 0.139 0.000 1.018 384 V CA -0.317 62.006 62.300 0.039 0.000 0.842 384 V CB 1.614 33.325 31.823 -0.186 0.000 0.996 384 V HN 0.693 nan 8.190 nan 0.000 0.426 385 I N 3.959 124.664 120.570 0.224 0.000 2.436 385 I HA 0.826 4.998 4.170 0.002 0.000 0.289 385 I C 0.051 176.339 176.117 0.284 0.000 1.010 385 I CA -0.662 60.769 61.300 0.217 0.000 1.098 385 I CB 2.066 40.156 38.000 0.151 0.000 1.266 385 I HN 0.652 nan 8.210 nan 0.000 0.434 386 A N 4.685 127.652 122.820 0.244 0.000 2.353 386 A HA 0.616 4.937 4.320 0.002 0.000 0.299 386 A C -0.683 177.022 177.584 0.201 0.000 1.089 386 A CA -0.542 51.641 52.037 0.243 0.000 0.736 386 A CB 1.374 20.448 19.000 0.123 0.000 1.195 386 A HN 0.680 nan 8.150 nan 0.000 0.447 387 E N 1.611 121.945 120.200 0.222 0.000 2.354 387 E HA 0.389 4.740 4.350 0.002 0.000 0.269 387 E C 0.152 176.850 176.600 0.162 0.000 1.036 387 E CA 0.195 56.710 56.400 0.191 0.000 0.876 387 E CB 0.563 30.369 29.700 0.176 0.000 1.009 387 E HN 0.557 nan 8.360 nan 0.000 0.416 388 T N 3.139 117.784 114.554 0.151 0.000 2.891 388 T HA 0.427 4.778 4.350 0.002 0.000 0.296 388 T C 0.296 175.092 174.700 0.160 0.000 1.025 388 T CA 1.080 63.272 62.100 0.155 0.000 1.149 388 T CB -0.202 68.748 68.868 0.136 0.000 1.007 388 T HN 0.770 nan 8.240 nan 0.000 0.528 389 G N 2.684 111.607 108.800 0.205 0.000 2.298 389 G HA2 -0.045 3.917 3.960 0.002 0.000 0.309 389 G HA3 -0.045 3.917 3.960 0.002 0.000 0.309 389 G C 0.923 175.943 174.900 0.201 0.000 1.279 389 G CA 0.352 45.551 45.100 0.165 0.000 1.042 389 G HN 0.844 nan 8.290 nan 0.000 0.480 390 T N -1.613 113.037 114.554 0.160 0.000 2.803 390 T HA -0.057 4.294 4.350 0.002 0.000 0.269 390 T C 2.400 177.194 174.700 0.156 0.000 1.052 390 T CA 2.774 64.974 62.100 0.166 0.000 1.136 390 T CB -0.486 68.511 68.868 0.215 0.000 0.864 390 T HN 0.855 nan 8.240 nan 0.000 0.467 391 S N 1.976 117.809 115.700 0.222 0.000 2.359 391 S HA 0.013 4.484 4.470 0.002 0.000 0.224 391 S C 2.638 177.102 174.600 -0.227 0.000 1.035 391 S CA 1.190 59.459 58.200 0.115 0.000 1.018 391 S CB -0.925 62.500 63.200 0.375 0.000 0.876 391 S HN 0.807 nan 8.310 nan 0.000 0.448 392 A N 0.352 123.142 122.820 -0.050 0.000 1.930 392 A HA 0.009 4.330 4.320 0.002 0.000 0.217 392 A C 1.854 179.230 177.584 -0.347 0.000 1.175 392 A CA 1.227 53.167 52.037 -0.161 0.000 0.627 392 A CB -0.747 18.188 19.000 -0.107 0.000 0.815 392 A HN 0.495 nan 8.150 nan 0.000 0.443 393 F N -0.105 119.662 119.950 -0.306 0.000 2.234 393 F HA 0.082 4.610 4.527 0.002 0.000 0.296 393 F C 2.598 178.090 175.800 -0.513 0.000 1.089 393 F CA 0.972 58.770 58.000 -0.337 0.000 1.343 393 F CB -0.443 38.389 39.000 -0.281 0.000 1.040 393 F HN 0.298 nan 8.300 nan 0.000 0.498 394 G N -0.258 108.137 108.800 -0.676 0.000 2.421 394 G HA2 -0.223 3.738 3.960 0.002 0.000 0.217 394 G HA3 -0.223 3.738 3.960 0.002 0.000 0.217 394 G C 1.578 175.574 174.900 -1.507 0.000 1.143 394 G CA 0.515 44.693 45.100 -1.536 0.000 0.784 394 G HN 0.279 nan 8.290 nan 0.000 0.541 395 I N 1.513 121.339 120.570 -1.241 0.000 2.567 395 I HA -0.092 4.080 4.170 0.002 0.000 0.257 395 I C 1.965 177.841 176.117 -0.403 0.000 1.184 395 I CA 0.590 61.503 61.300 -0.646 0.000 1.451 395 I CB -0.186 37.611 38.000 -0.339 0.000 1.089 395 I HN 0.010 nan 8.210 nan 0.000 0.441 396 N N 0.362 118.827 118.700 -0.393 0.000 2.272 396 N HA -0.222 4.519 4.740 0.002 0.000 0.185 396 N C 1.617 176.987 175.510 -0.234 0.000 1.014 396 N CA 1.064 53.939 53.050 -0.291 0.000 0.870 396 N CB -0.198 38.147 38.487 -0.236 0.000 0.975 396 N HN 0.487 nan 8.380 nan 0.000 0.433 397 Q N -0.503 119.168 119.800 -0.215 0.000 2.425 397 Q HA 0.160 4.501 4.340 0.002 0.000 0.204 397 Q C -0.073 175.886 176.000 -0.068 0.000 0.933 397 Q CA 0.314 56.054 55.803 -0.103 0.000 0.939 397 Q CB 0.371 29.089 28.738 -0.034 0.000 1.044 397 Q HN 0.113 nan 8.270 nan 0.000 0.513 398 T N 0.992 115.484 114.554 -0.103 0.000 2.869 398 T HA 0.224 4.576 4.350 0.002 0.000 0.295 398 T C -0.053 174.558 174.700 -0.149 0.000 0.987 398 T CA -0.205 61.873 62.100 -0.038 0.000 1.109 398 T CB 1.157 70.085 68.868 0.100 0.000 0.932 398 T HN -0.015 nan 8.240 nan 0.000 0.518 399 T N 4.821 119.350 114.554 -0.042 0.000 2.794 399 T HA 0.359 4.711 4.350 0.002 0.000 0.296 399 T C -0.206 174.563 174.700 0.115 0.000 0.949 399 T CA -0.306 61.767 62.100 -0.044 0.000 1.101 399 T CB -0.106 68.758 68.868 -0.007 0.000 0.905 399 T HN 0.237 nan 8.240 nan 0.000 0.516 400 F N 4.322 124.216 119.950 -0.093 0.000 2.385 400 F HA 0.413 4.941 4.527 0.002 0.000 0.336 400 F C -1.794 173.943 175.800 -0.105 0.000 1.100 400 F CA -3.322 54.622 58.000 -0.092 0.000 1.116 400 F CB 0.231 39.162 39.000 -0.116 0.000 1.166 400 F HN 0.324 nan 8.300 nan 0.000 0.511 401 P HA 0.027 nan 4.420 nan 0.000 0.271 401 P C -0.377 176.921 177.300 -0.003 0.000 1.233 401 P CA -0.293 62.813 63.100 0.010 0.000 0.789 401 P CB 0.464 32.144 31.700 -0.033 0.000 0.951 402 N N 1.789 120.477 118.700 -0.021 0.000 2.374 402 N HA -0.054 4.687 4.740 0.002 0.000 0.241 402 N C 0.614 176.107 175.510 -0.028 0.000 1.262 402 N CA 0.553 53.589 53.050 -0.023 0.000 0.880 402 N CB -0.836 37.642 38.487 -0.014 0.000 1.105 402 N HN 0.508 nan 8.380 nan 0.000 0.438 403 N N -0.725 117.960 118.700 -0.024 0.000 2.756 403 N HA -0.184 4.557 4.740 0.002 0.000 0.248 403 N C -1.416 174.071 175.510 -0.039 0.000 1.062 403 N CA 0.666 53.704 53.050 -0.019 0.000 0.696 403 N CB -1.233 37.246 38.487 -0.013 0.000 0.946 403 N HN 0.489 nan 8.380 nan 0.000 0.548 404 T N 1.652 116.162 114.554 -0.073 0.000 2.767 404 T HA 0.207 4.558 4.350 0.002 0.000 0.284 404 T C -0.419 174.196 174.700 -0.143 0.000 0.973 404 T CA -0.275 61.718 62.100 -0.180 0.000 0.996 404 T CB 0.628 69.243 68.868 -0.420 0.000 0.927 404 T HN 0.218 nan 8.240 nan 0.000 0.456 405 Y N 2.825 123.027 120.300 -0.163 0.000 2.477 405 Y HA 0.488 5.039 4.550 0.002 0.000 0.349 405 Y C 0.796 176.630 175.900 -0.110 0.000 0.977 405 Y CA -0.486 57.557 58.100 -0.095 0.000 1.214 405 Y CB 0.333 38.757 38.460 -0.059 0.000 1.124 405 Y HN 0.776 nan 8.280 nan 0.000 0.521 406 G N 6.636 115.279 108.800 -0.262 0.000 2.372 406 G HA2 0.499 4.461 3.960 0.002 0.000 0.283 406 G HA3 0.499 4.461 3.960 0.002 0.000 0.283 406 G C -0.970 173.969 174.900 0.065 0.000 1.177 406 G CA -0.587 44.493 45.100 -0.033 0.000 0.842 406 G HN 0.695 nan 8.290 nan 0.000 0.503 407 I N 1.496 122.182 120.570 0.193 0.000 2.410 407 I HA 0.385 4.557 4.170 0.002 0.000 0.286 407 I C -0.153 176.097 176.117 0.221 0.000 1.009 407 I CA -0.456 60.994 61.300 0.250 0.000 1.111 407 I CB 2.113 40.296 38.000 0.305 0.000 1.262 407 I HN 0.442 nan 8.210 nan 0.000 0.443 408 S N 5.565 121.374 115.700 0.181 0.000 2.720 408 S HA 0.194 4.665 4.470 0.002 0.000 0.278 408 S C -0.591 174.068 174.600 0.099 0.000 1.172 408 S CA -0.544 57.739 58.200 0.139 0.000 1.019 408 S CB 1.419 64.648 63.200 0.049 0.000 1.049 408 S HN 0.675 nan 8.310 nan 0.000 0.483 409 Q N 5.065 124.925 119.800 0.100 0.000 3.181 409 Q HA 0.217 4.558 4.340 0.002 0.000 0.293 409 Q C 0.745 176.746 176.000 0.003 0.000 1.406 409 Q CA -0.230 55.556 55.803 -0.028 0.000 1.026 409 Q CB -0.139 28.416 28.738 -0.305 0.000 1.630 409 Q HN 0.754 nan 8.270 nan 0.000 0.553 410 V N 2.075 121.995 119.914 0.010 0.000 2.343 410 V HA -0.271 3.850 4.120 0.002 0.000 0.247 410 V C 1.894 177.987 176.094 -0.002 0.000 1.051 410 V CA 1.496 63.802 62.300 0.009 0.000 1.036 410 V CB -0.480 31.328 31.823 -0.024 0.000 0.654 410 V HN 0.588 nan 8.190 nan 0.000 0.451 411 L N -0.546 120.685 121.223 0.013 0.000 1.993 411 L HA -0.083 4.259 4.340 0.002 0.000 0.206 411 L C 2.179 179.091 176.870 0.070 0.000 1.074 411 L CA 2.074 56.928 54.840 0.024 0.000 0.746 411 L CB -0.886 41.224 42.059 0.084 0.000 0.896 411 L HN 0.475 nan 8.230 nan 0.000 0.435 412 W N 0.836 122.075 121.300 -0.101 0.000 2.379 412 W HA -0.023 4.639 4.660 0.002 0.000 0.307 412 W C 1.231 177.693 176.519 -0.095 0.000 1.200 412 W CA 1.286 58.574 57.345 -0.095 0.000 1.297 412 W CB -0.143 29.249 29.460 -0.113 0.000 1.140 412 W HN 0.466 nan 8.180 nan 0.000 0.507 413 G N 1.665 110.427 108.800 -0.063 0.000 2.314 413 G HA2 -0.292 3.669 3.960 0.002 0.000 0.292 413 G HA3 -0.292 3.669 3.960 0.002 0.000 0.292 413 G C -0.110 174.687 174.900 -0.171 0.000 1.059 413 G CA 0.554 45.594 45.100 -0.101 0.000 0.982 413 G HN 0.303 nan 8.290 nan 0.000 0.505 414 S N 0.002 115.619 115.700 -0.138 0.000 2.400 414 S HA 0.554 5.026 4.470 0.002 0.000 0.295 414 S C 1.106 175.719 174.600 0.022 0.000 1.113 414 S CA -0.420 57.739 58.200 -0.067 0.000 1.064 414 S CB -0.215 63.072 63.200 0.146 0.000 0.990 414 S HN 1.163 nan 8.310 nan 0.000 0.502 415 I N 2.909 123.482 120.570 0.006 0.000 2.710 415 I HA 0.563 4.734 4.170 0.002 0.000 0.286 415 I C 1.319 177.469 176.117 0.055 0.000 1.181 415 I CA 0.584 61.901 61.300 0.028 0.000 1.430 415 I CB 0.065 38.054 38.000 -0.018 0.000 1.367 415 I HN 0.786 nan 8.210 nan 0.000 0.577 416 G N 4.470 113.295 108.800 0.042 0.000 2.254 416 G HA2 -0.360 3.601 3.960 0.002 0.000 0.225 416 G HA3 -0.360 3.601 3.960 0.002 0.000 0.225 416 G C 0.528 175.316 174.900 -0.187 0.000 1.003 416 G CA 0.453 45.579 45.100 0.044 0.000 0.622 416 G HN 0.889 nan 8.290 nan 0.000 0.507 417 F N 3.241 122.799 119.950 -0.652 0.000 2.087 417 F HA -0.174 4.354 4.527 0.002 0.000 0.299 417 F C 2.793 178.317 175.800 -0.460 0.000 1.100 417 F CA 3.443 60.741 58.000 -1.170 0.000 1.226 417 F CB -0.717 37.917 39.000 -0.610 0.000 0.983 417 F HN 0.449 nan 8.300 nan 0.000 0.479 418 T N -3.251 111.063 114.554 -0.400 0.000 2.962 418 T HA -0.127 4.225 4.350 0.002 0.000 0.270 418 T C 1.798 176.356 174.700 -0.238 0.000 1.088 418 T CA 1.537 63.406 62.100 -0.386 0.000 1.127 418 T CB -1.156 67.673 68.868 -0.065 0.000 0.883 418 T HN 0.360 nan 8.240 nan 0.000 0.493 419 T N 1.444 115.924 114.554 -0.123 0.000 2.777 419 T HA 0.075 4.427 4.350 0.002 0.000 0.266 419 T C 2.290 176.961 174.700 -0.048 0.000 1.040 419 T CA 1.256 63.340 62.100 -0.026 0.000 1.141 419 T CB -0.967 67.938 68.868 0.062 0.000 0.868 419 T HN 0.597 nan 8.240 nan 0.000 0.444 420 G N 1.087 109.854 108.800 -0.056 0.000 2.394 420 G HA2 0.057 4.018 3.960 0.002 0.000 0.215 420 G HA3 0.057 4.018 3.960 0.002 0.000 0.215 420 G C 1.876 176.677 174.900 -0.164 0.000 1.165 420 G CA 0.737 45.826 45.100 -0.020 0.000 0.784 420 G HN 0.563 nan 8.290 nan 0.000 0.535 421 A N 0.504 123.073 122.820 -0.417 0.000 1.940 421 A HA -0.063 4.259 4.320 0.002 0.000 0.219 421 A C 2.515 179.976 177.584 -0.205 0.000 1.176 421 A CA 2.533 54.295 52.037 -0.458 0.000 0.631 421 A CB -1.038 17.377 19.000 -0.975 0.000 0.814 421 A HN 0.301 nan 8.150 nan 0.000 0.446 422 T N 0.080 114.538 114.554 -0.160 0.000 2.684 422 T HA -0.175 4.177 4.350 0.002 0.000 0.267 422 T C 1.841 176.522 174.700 -0.032 0.000 1.036 422 T CA 1.575 63.642 62.100 -0.055 0.000 1.148 422 T CB -0.441 68.415 68.868 -0.019 0.000 0.863 422 T HN 0.373 nan 8.240 nan 0.000 0.436 423 L N 1.299 122.505 121.223 -0.027 0.000 2.012 423 L HA 0.001 4.343 4.340 0.002 0.000 0.210 423 L C 2.583 179.533 176.870 0.133 0.000 1.073 423 L CA 2.240 57.083 54.840 0.005 0.000 0.748 423 L CB -1.131 40.973 42.059 0.076 0.000 0.891 423 L HN 0.295 nan 8.230 nan 0.000 0.431 424 G N -1.292 107.574 108.800 0.111 0.000 2.421 424 G HA2 -0.249 3.712 3.960 0.002 0.000 0.216 424 G HA3 -0.249 3.712 3.960 0.002 0.000 0.216 424 G C 1.596 176.666 174.900 0.283 0.000 1.171 424 G CA 0.807 46.043 45.100 0.226 0.000 0.775 424 G HN 0.656 nan 8.290 nan 0.000 0.543 425 A N 1.075 123.944 122.820 0.082 0.000 1.933 425 A HA 0.285 4.607 4.320 0.002 0.000 0.218 425 A C 2.785 180.385 177.584 0.027 0.000 1.175 425 A CA 2.223 54.266 52.037 0.011 0.000 0.628 425 A CB -0.690 18.297 19.000 -0.021 0.000 0.814 425 A HN 0.762 nan 8.150 nan 0.000 0.444 426 A N -1.281 121.554 122.820 0.026 0.000 1.930 426 A HA 0.083 4.404 4.320 0.002 0.000 0.217 426 A C 1.910 179.492 177.584 -0.002 0.000 1.175 426 A CA 1.339 53.358 52.037 -0.029 0.000 0.627 426 A CB -0.669 18.265 19.000 -0.111 0.000 0.815 426 A HN 0.415 nan 8.150 nan 0.000 0.443 427 F N 0.364 120.371 119.950 0.095 0.000 2.075 427 F HA -0.130 4.398 4.527 0.002 0.000 0.297 427 F C 2.837 178.697 175.800 0.099 0.000 1.113 427 F CA 1.048 59.110 58.000 0.104 0.000 1.218 427 F CB -0.802 38.322 39.000 0.206 0.000 0.984 427 F HN 0.259 nan 8.300 nan 0.000 0.472 428 A N -0.053 122.914 122.820 0.245 0.000 1.883 428 A HA -0.128 4.194 4.320 0.002 0.000 0.217 428 A C 2.430 179.964 177.584 -0.082 0.000 1.186 428 A CA 2.097 54.041 52.037 -0.155 0.000 0.624 428 A CB -1.452 17.258 19.000 -0.482 0.000 0.822 428 A HN 0.330 nan 8.150 nan 0.000 0.444 429 A N -0.539 122.252 122.820 -0.049 0.000 1.908 429 A HA -0.228 4.093 4.320 0.002 0.000 0.218 429 A C 2.062 179.641 177.584 -0.009 0.000 1.181 429 A CA 1.929 53.941 52.037 -0.041 0.000 0.627 429 A CB -0.590 18.394 19.000 -0.026 0.000 0.818 429 A HN 0.696 nan 8.150 nan 0.000 0.445 430 E N -0.199 120.014 120.200 0.021 0.000 2.077 430 E HA -0.232 4.119 4.350 0.002 0.000 0.193 430 E C 1.869 178.491 176.600 0.038 0.000 0.989 430 E CA 1.434 57.855 56.400 0.036 0.000 0.800 430 E CB -0.131 29.603 29.700 0.057 0.000 0.746 430 E HN 0.767 nan 8.360 nan 0.000 0.452 431 E N 0.021 120.247 120.200 0.044 0.000 2.150 431 E HA -0.137 4.214 4.350 0.002 0.000 0.193 431 E C 2.084 178.684 176.600 0.000 0.000 0.985 431 E CA 0.918 57.336 56.400 0.030 0.000 0.814 431 E CB 0.061 29.787 29.700 0.043 0.000 0.752 431 E HN 0.381 nan 8.360 nan 0.000 0.466 432 I N 0.276 120.834 120.570 -0.021 0.000 2.339 432 I HA -0.072 4.100 4.170 0.002 0.000 0.245 432 I C 0.475 176.584 176.117 -0.015 0.000 1.096 432 I CA 0.568 61.850 61.300 -0.030 0.000 1.408 432 I CB 0.453 38.420 38.000 -0.055 0.000 1.092 432 I HN -0.015 nan 8.210 nan 0.000 0.423 433 D N -0.807 119.587 120.400 -0.009 0.000 2.369 433 D HA 0.128 4.769 4.640 0.002 0.000 0.212 433 D C -2.244 174.057 176.300 0.002 0.000 1.326 433 D CA -1.340 52.658 54.000 -0.004 0.000 0.933 433 D CB 1.312 42.106 40.800 -0.009 0.000 1.516 433 D HN -0.244 nan 8.370 nan 0.000 0.557 434 P HA -0.154 nan 4.420 nan 0.000 0.219 434 P C 0.889 178.196 177.300 0.012 0.000 1.144 434 P CA 0.950 64.059 63.100 0.015 0.000 0.806 434 P CB 0.378 32.089 31.700 0.019 0.000 0.771 435 K N -0.932 119.473 120.400 0.008 0.000 2.379 435 K HA 0.051 4.373 4.320 0.002 0.000 0.194 435 K C 0.716 177.319 176.600 0.005 0.000 1.031 435 K CA 0.015 56.306 56.287 0.007 0.000 1.037 435 K CB -0.346 32.155 32.500 0.002 0.000 0.824 435 K HN 0.183 nan 8.250 nan 0.000 0.516 436 K N 1.956 122.357 120.400 0.001 0.000 2.436 436 K HA 0.017 4.338 4.320 0.002 0.000 0.282 436 K C -0.379 176.232 176.600 0.018 0.000 1.044 436 K CA 0.144 56.429 56.287 -0.004 0.000 1.028 436 K CB 0.419 32.912 32.500 -0.013 0.000 0.919 436 K HN -0.038 nan 8.250 nan 0.000 0.474 437 R N 2.299 122.811 120.500 0.020 0.000 2.457 437 R HA 0.347 4.688 4.340 0.002 0.000 0.284 437 R C -0.778 175.571 176.300 0.082 0.000 1.024 437 R CA -0.873 55.277 56.100 0.084 0.000 1.025 437 R CB 1.441 31.770 30.300 0.048 0.000 1.063 437 R HN 0.258 nan 8.270 nan 0.000 0.493 438 V N 4.464 124.476 119.914 0.162 0.000 2.444 438 V HA 0.413 4.534 4.120 0.002 0.000 0.294 438 V C -0.308 175.942 176.094 0.261 0.000 1.022 438 V CA -0.598 61.791 62.300 0.148 0.000 0.850 438 V CB 1.601 33.477 31.823 0.089 0.000 0.992 438 V HN 0.605 nan 8.190 nan 0.000 0.426 439 I N 5.863 126.579 120.570 0.242 0.000 2.410 439 I HA 0.440 4.611 4.170 0.002 0.000 0.286 439 I C -0.902 175.415 176.117 0.333 0.000 1.009 439 I CA -0.609 60.903 61.300 0.353 0.000 1.111 439 I CB 1.874 40.086 38.000 0.354 0.000 1.262 439 I HN 0.411 nan 8.210 nan 0.000 0.443 440 L N 7.413 128.820 121.223 0.306 0.000 2.307 440 L HA 0.587 4.928 4.340 0.002 0.000 0.284 440 L C -1.486 175.479 176.870 0.157 0.000 1.023 440 L CA 0.066 55.055 54.840 0.249 0.000 0.810 440 L CB 0.940 43.094 42.059 0.158 0.000 1.231 440 L HN 0.257 nan 8.230 nan 0.000 0.423 441 F N 6.480 126.620 119.950 0.316 0.000 2.375 441 F HA 0.551 5.079 4.527 0.002 0.000 0.361 441 F C -0.033 175.932 175.800 0.276 0.000 1.117 441 F CA -0.288 57.923 58.000 0.352 0.000 1.037 441 F CB 1.362 40.634 39.000 0.453 0.000 1.192 441 F HN 0.348 nan 8.300 nan 0.000 0.452 442 I N 2.318 123.074 120.570 0.309 0.000 2.545 442 I HA 0.682 4.853 4.170 0.002 0.000 0.292 442 I C 0.232 176.465 176.117 0.193 0.000 1.040 442 I CA -0.519 60.912 61.300 0.220 0.000 1.068 442 I CB 1.506 39.590 38.000 0.140 0.000 1.251 442 I HN 0.594 nan 8.210 nan 0.000 0.424 443 G N 3.968 112.876 108.800 0.180 0.000 2.594 443 G HA2 0.056 4.018 3.960 0.002 0.000 0.243 443 G HA3 0.056 4.018 3.960 0.002 0.000 0.243 443 G C 0.642 175.589 174.900 0.077 0.000 1.229 443 G CA 0.153 45.341 45.100 0.147 0.000 0.843 443 G HN 0.822 nan 8.290 nan 0.000 0.578 444 D N 0.599 121.024 120.400 0.041 0.000 2.144 444 D HA -0.108 4.534 4.640 0.002 0.000 0.199 444 D C 2.153 178.464 176.300 0.019 0.000 0.984 444 D CA 1.443 55.437 54.000 -0.010 0.000 0.834 444 D CB -0.862 39.959 40.800 0.034 0.000 0.955 444 D HN 0.465 nan 8.370 nan 0.000 0.465 445 G N 0.179 109.052 108.800 0.121 0.000 2.404 445 G HA2 -0.218 3.743 3.960 0.002 0.000 0.215 445 G HA3 -0.218 3.743 3.960 0.002 0.000 0.215 445 G C 1.855 176.867 174.900 0.186 0.000 1.174 445 G CA 0.987 46.257 45.100 0.285 0.000 0.780 445 G HN 0.354 nan 8.290 nan 0.000 0.537 446 S N 0.378 116.151 115.700 0.122 0.000 2.382 446 S HA -0.113 4.359 4.470 0.002 0.000 0.228 446 S C 2.157 176.814 174.600 0.094 0.000 1.027 446 S CA 1.089 59.341 58.200 0.086 0.000 0.991 446 S CB -0.272 62.979 63.200 0.085 0.000 0.823 446 S HN 0.261 nan 8.310 nan 0.000 0.469 447 L N 2.117 123.390 121.223 0.083 0.000 2.127 447 L HA -0.137 4.205 4.340 0.002 0.000 0.211 447 L C 2.117 179.084 176.870 0.161 0.000 1.089 447 L CA 1.722 56.635 54.840 0.121 0.000 0.757 447 L CB -0.707 41.421 42.059 0.115 0.000 0.899 447 L HN 0.293 nan 8.230 nan 0.000 0.434 448 Q N -1.071 118.741 119.800 0.019 0.000 2.226 448 Q HA -0.182 4.159 4.340 0.002 0.000 0.204 448 Q C 2.061 178.214 176.000 0.255 0.000 0.975 448 Q CA 1.359 57.164 55.803 0.002 0.000 0.866 448 Q CB -0.193 28.340 28.738 -0.343 0.000 0.915 448 Q HN 0.439 nan 8.270 nan 0.000 0.440 449 L N -0.242 121.097 121.223 0.194 0.000 2.291 449 L HA -0.066 4.275 4.340 0.002 0.000 0.214 449 L C 1.798 178.808 176.870 0.234 0.000 1.120 449 L CA 1.578 56.544 54.840 0.211 0.000 0.799 449 L CB 0.009 42.178 42.059 0.183 0.000 0.925 449 L HN 0.275 nan 8.230 nan 0.000 0.446 450 T N -6.833 107.863 114.554 0.238 0.000 3.332 450 T HA 0.106 4.458 4.350 0.002 0.000 0.304 450 T C 1.240 176.065 174.700 0.208 0.000 0.971 450 T CA 0.261 62.495 62.100 0.224 0.000 0.954 450 T CB -0.370 68.647 68.868 0.248 0.000 1.175 450 T HN -0.135 nan 8.240 nan 0.000 0.519 451 V N 2.655 122.740 119.914 0.286 0.000 2.453 451 V HA -0.254 3.867 4.120 0.002 0.000 0.252 451 V C 2.720 178.952 176.094 0.231 0.000 1.068 451 V CA 2.675 65.186 62.300 0.352 0.000 1.070 451 V CB -0.403 31.775 31.823 0.591 0.000 0.664 451 V HN 0.763 nan 8.190 nan 0.000 0.461 452 Q N -0.689 119.143 119.800 0.053 0.000 2.364 452 Q HA -0.230 4.111 4.340 0.002 0.000 0.207 452 Q C 1.745 177.578 176.000 -0.279 0.000 0.970 452 Q CA 1.741 57.353 55.803 -0.318 0.000 0.888 452 Q CB -0.466 28.126 28.738 -0.243 0.000 0.951 452 Q HN 0.628 nan 8.270 nan 0.000 0.469 453 E N 1.179 121.344 120.200 -0.058 0.000 2.418 453 E HA 0.046 4.398 4.350 0.002 0.000 0.197 453 E C 1.742 178.336 176.600 -0.010 0.000 1.026 453 E CA 0.293 56.682 56.400 -0.018 0.000 0.862 453 E CB -0.304 29.424 29.700 0.046 0.000 0.799 453 E HN 0.484 nan 8.360 nan 0.000 0.518 454 I N -0.323 120.253 120.570 0.010 0.000 2.264 454 I HA -0.309 3.862 4.170 0.002 0.000 0.248 454 I C 2.358 178.491 176.117 0.026 0.000 1.111 454 I CA 1.161 62.507 61.300 0.077 0.000 1.382 454 I CB -0.389 37.761 38.000 0.249 0.000 1.060 454 I HN 0.123 nan 8.210 nan 0.000 0.418 455 S N 0.422 116.025 115.700 -0.163 0.000 2.374 455 S HA -0.230 4.242 4.470 0.002 0.000 0.227 455 S C 2.055 176.642 174.600 -0.021 0.000 1.037 455 S CA 2.454 60.562 58.200 -0.153 0.000 1.024 455 S CB -0.369 62.594 63.200 -0.394 0.000 0.861 455 S HN 0.475 nan 8.310 nan 0.000 0.456 456 T N 2.223 116.784 114.554 0.013 0.000 2.857 456 T HA 0.033 4.384 4.350 0.002 0.000 0.266 456 T C 1.845 176.643 174.700 0.165 0.000 1.048 456 T CA 1.508 63.691 62.100 0.137 0.000 1.139 456 T CB -0.300 68.673 68.868 0.176 0.000 0.874 456 T HN 0.424 nan 8.240 nan 0.000 0.455 457 M N 0.555 120.191 119.600 0.059 0.000 2.080 457 M HA -0.034 4.448 4.480 0.002 0.000 0.260 457 M C 2.213 178.532 176.300 0.032 0.000 1.068 457 M CA 1.771 57.067 55.300 -0.006 0.000 1.109 457 M CB -0.709 31.877 32.600 -0.024 0.000 1.342 457 M HN 0.189 nan 8.290 nan 0.000 0.405 458 I N 0.267 120.859 120.570 0.036 0.000 2.163 458 I HA -0.318 3.853 4.170 0.002 0.000 0.243 458 I C 2.688 178.817 176.117 0.020 0.000 1.085 458 I CA 1.569 62.886 61.300 0.028 0.000 1.347 458 I CB -0.608 37.410 38.000 0.029 0.000 1.044 458 I HN 0.354 nan 8.210 nan 0.000 0.408 459 R N 0.299 120.808 120.500 0.014 0.000 2.152 459 R HA -0.182 4.159 4.340 0.002 0.000 0.232 459 R C 1.413 177.596 176.300 -0.195 0.000 1.117 459 R CA 1.501 57.547 56.100 -0.091 0.000 0.981 459 R CB -0.616 29.615 30.300 -0.115 0.000 0.870 459 R HN 0.396 nan 8.270 nan 0.000 0.451 460 W N 0.512 121.817 121.300 0.008 0.000 3.220 460 W HA 0.371 5.032 4.660 0.002 0.000 0.328 460 W C 0.762 177.266 176.519 -0.027 0.000 1.205 460 W CA 0.364 57.719 57.345 0.018 0.000 1.773 460 W CB 0.765 30.241 29.460 0.027 0.000 1.086 460 W HN 0.389 nan 8.180 nan 0.000 0.622 461 G N 1.495 110.363 108.800 0.113 0.000 2.225 461 G HA2 -0.327 3.635 3.960 0.002 0.000 0.267 461 G HA3 -0.327 3.635 3.960 0.002 0.000 0.267 461 G C 0.094 175.016 174.900 0.037 0.000 1.024 461 G CA -0.114 45.022 45.100 0.061 0.000 0.784 461 G HN 0.180 nan 8.290 nan 0.000 0.507 462 L N -1.097 120.128 121.223 0.003 0.000 2.439 462 L HA 0.426 4.767 4.340 0.002 0.000 0.269 462 L C 1.092 177.923 176.870 -0.065 0.000 1.179 462 L CA 0.049 54.847 54.840 -0.071 0.000 0.828 462 L CB 0.824 42.763 42.059 -0.199 0.000 1.106 462 L HN 0.107 nan 8.230 nan 0.000 0.467 463 K N 2.248 122.603 120.400 -0.074 0.000 3.202 463 K HA 0.271 4.593 4.320 0.002 0.000 0.206 463 K C -2.425 174.088 176.600 -0.145 0.000 1.142 463 K CA -1.270 54.950 56.287 -0.112 0.000 0.979 463 K CB 0.389 32.823 32.500 -0.109 0.000 0.863 463 K HN 0.337 nan 8.250 nan 0.000 0.479 464 P HA -0.012 nan 4.420 nan 0.000 0.274 464 P C -0.830 176.408 177.300 -0.104 0.000 1.246 464 P CA -0.203 62.894 63.100 -0.004 0.000 0.795 464 P CB 0.545 32.262 31.700 0.029 0.000 1.006 465 Y N 0.406 120.707 120.300 0.002 0.000 2.425 465 Y HA 0.286 4.838 4.550 0.002 0.000 0.347 465 Y C 0.630 176.500 175.900 -0.049 0.000 0.976 465 Y CA -0.254 57.813 58.100 -0.055 0.000 1.190 465 Y CB 0.216 38.736 38.460 0.100 0.000 1.136 465 Y HN 0.025 nan 8.280 nan 0.000 0.517 466 L N 5.613 126.801 121.223 -0.057 0.000 2.314 466 L HA 0.356 4.697 4.340 0.002 0.000 0.275 466 L C -0.918 175.847 176.870 -0.176 0.000 1.068 466 L CA -0.319 54.494 54.840 -0.046 0.000 0.894 466 L CB -0.227 41.818 42.059 -0.024 0.000 1.275 466 L HN 0.494 nan 8.230 nan 0.000 0.432 467 F N 2.271 122.090 119.950 -0.218 0.000 2.438 467 F HA 0.252 4.780 4.527 0.002 0.000 0.360 467 F C 0.428 176.130 175.800 -0.163 0.000 1.118 467 F CA -0.453 57.361 58.000 -0.312 0.000 1.164 467 F CB 1.040 39.484 39.000 -0.927 0.000 1.131 467 F HN 0.065 nan 8.300 nan 0.000 0.527 468 V N 5.725 125.668 119.914 0.049 0.000 2.347 468 V HA 0.230 4.351 4.120 0.002 0.000 0.280 468 V C 0.137 176.260 176.094 0.048 0.000 1.021 468 V CA -0.817 61.480 62.300 -0.005 0.000 0.847 468 V CB 1.444 33.152 31.823 -0.191 0.000 0.990 468 V HN 0.514 nan 8.190 nan 0.000 0.444 469 L N 4.894 126.187 121.223 0.117 0.000 2.312 469 L HA 0.337 4.678 4.340 0.002 0.000 0.287 469 L C 0.494 177.409 176.870 0.076 0.000 1.091 469 L CA -0.109 54.824 54.840 0.155 0.000 0.846 469 L CB 0.208 42.415 42.059 0.247 0.000 1.219 469 L HN 0.594 nan 8.230 nan 0.000 0.439 470 N N 3.821 122.558 118.700 0.062 0.000 2.482 470 N HA 0.035 4.776 4.740 0.002 0.000 0.242 470 N C 0.098 175.642 175.510 0.056 0.000 1.100 470 N CA -0.247 52.844 53.050 0.068 0.000 0.946 470 N CB 0.470 39.028 38.487 0.117 0.000 1.227 470 N HN 0.530 nan 8.380 nan 0.000 0.508 471 N N 1.755 120.476 118.700 0.035 0.000 2.351 471 N HA 0.100 4.841 4.740 0.002 0.000 0.254 471 N C -0.595 174.877 175.510 -0.063 0.000 1.241 471 N CA -0.464 52.579 53.050 -0.012 0.000 0.883 471 N CB 0.075 38.558 38.487 -0.006 0.000 1.202 471 N HN 0.290 nan 8.380 nan 0.000 0.512 472 D N -0.423 119.953 120.400 -0.039 0.000 2.705 472 D HA -0.051 4.590 4.640 0.002 0.000 0.240 472 D C 0.458 176.678 176.300 -0.132 0.000 1.137 472 D CA 1.878 55.831 54.000 -0.079 0.000 0.677 472 D CB -1.245 39.499 40.800 -0.094 0.000 1.049 472 D HN 0.904 nan 8.370 nan 0.000 0.427 473 G N -0.269 108.461 108.800 -0.117 0.000 2.331 473 G HA2 -0.002 3.959 3.960 0.002 0.000 0.479 473 G HA3 -0.002 3.959 3.960 0.002 0.000 0.479 473 G C -1.047 173.845 174.900 -0.014 0.000 1.262 473 G CA -0.446 44.537 45.100 -0.196 0.000 1.029 473 G HN 0.196 nan 8.290 nan 0.000 0.487 474 Y N 1.734 122.019 120.300 -0.024 0.000 2.636 474 Y HA 0.438 4.989 4.550 0.002 0.000 0.334 474 Y C 2.110 178.012 175.900 0.004 0.000 1.286 474 Y CA 0.014 58.120 58.100 0.010 0.000 1.688 474 Y CB 0.079 38.568 38.460 0.047 0.000 1.662 474 Y HN 0.722 nan 8.280 nan 0.000 0.465 475 T N 1.114 115.746 114.554 0.130 0.000 2.684 475 T HA -0.235 4.117 4.350 0.002 0.000 0.267 475 T C 2.126 176.874 174.700 0.079 0.000 1.036 475 T CA 1.756 63.893 62.100 0.062 0.000 1.148 475 T CB -0.208 68.673 68.868 0.023 0.000 0.863 475 T HN 0.687 nan 8.240 nan 0.000 0.436 476 I N 0.522 121.130 120.570 0.062 0.000 2.194 476 I HA -0.188 3.983 4.170 0.002 0.000 0.246 476 I C 2.409 178.548 176.117 0.037 0.000 1.093 476 I CA 1.942 63.238 61.300 -0.006 0.000 1.355 476 I CB -0.180 37.803 38.000 -0.029 0.000 1.046 476 I HN 0.290 nan 8.210 nan 0.000 0.413 477 E N 0.977 121.243 120.200 0.110 0.000 2.072 477 E HA -0.240 4.112 4.350 0.002 0.000 0.191 477 E C 2.151 178.860 176.600 0.182 0.000 0.985 477 E CA 1.249 57.747 56.400 0.163 0.000 0.801 477 E CB -0.296 29.552 29.700 0.247 0.000 0.750 477 E HN 0.594 nan 8.360 nan 0.000 0.452 478 K N 0.638 121.144 120.400 0.176 0.000 2.103 478 K HA -0.081 4.240 4.320 0.002 0.000 0.207 478 K C 2.272 178.963 176.600 0.152 0.000 1.048 478 K CA 0.923 57.319 56.287 0.181 0.000 0.930 478 K CB -0.180 32.458 32.500 0.230 0.000 0.716 478 K HN 0.100 nan 8.250 nan 0.000 0.444 479 L N 0.538 121.831 121.223 0.117 0.000 2.376 479 L HA -0.071 4.271 4.340 0.002 0.000 0.219 479 L C 2.108 178.995 176.870 0.028 0.000 1.133 479 L CA 0.606 55.477 54.840 0.052 0.000 0.816 479 L CB -0.240 41.821 42.059 0.002 0.000 0.933 479 L HN 0.188 nan 8.230 nan 0.000 0.449 480 I N -1.683 118.925 120.570 0.063 0.000 2.296 480 I HA -0.091 4.080 4.170 0.002 0.000 0.242 480 I C 0.705 176.931 176.117 0.180 0.000 1.087 480 I CA 0.630 61.984 61.300 0.090 0.000 1.393 480 I CB 0.242 38.305 38.000 0.104 0.000 1.093 480 I HN 0.226 nan 8.210 nan 0.000 0.421 481 H N -0.515 118.609 119.070 0.090 0.000 3.137 481 H HA 0.433 4.991 4.556 0.002 0.000 0.336 481 H C -0.297 175.124 175.328 0.155 0.000 1.055 481 H CA 0.001 56.116 56.048 0.111 0.000 1.349 481 H CB 1.250 31.084 29.762 0.120 0.000 1.939 481 H HN 0.256 nan 8.280 nan 0.000 0.487 482 G N 5.719 114.348 108.800 -0.284 0.000 2.643 482 G HA2 -0.180 3.782 3.960 0.002 0.000 0.280 482 G HA3 -0.180 3.782 3.960 0.002 0.000 0.280 482 G C -1.922 172.932 174.900 -0.077 0.000 1.120 482 G CA -0.155 44.822 45.100 -0.205 0.000 1.165 482 G HN 0.574 nan 8.290 nan 0.000 0.540 483 P HA -0.044 nan 4.420 nan 0.000 0.222 483 P C 1.028 178.444 177.300 0.193 0.000 1.147 483 P CA 1.273 64.464 63.100 0.151 0.000 0.790 483 P CB 0.149 31.846 31.700 -0.005 0.000 0.780 484 K N -1.175 119.238 120.400 0.023 0.000 2.469 484 K HA 0.355 4.676 4.320 0.002 0.000 0.204 484 K C 0.414 176.939 176.600 -0.125 0.000 1.047 484 K CA -0.351 55.935 56.287 -0.001 0.000 1.072 484 K CB 0.827 33.336 32.500 0.015 0.000 0.863 484 K HN -0.025 nan 8.250 nan 0.000 0.530 485 A N 1.172 123.838 122.820 -0.256 0.000 2.477 485 A HA -0.012 4.310 4.320 0.002 0.000 0.246 485 A C 1.110 178.418 177.584 -0.459 0.000 1.078 485 A CA -0.043 51.691 52.037 -0.505 0.000 0.770 485 A CB 0.601 18.933 19.000 -1.113 0.000 1.011 485 A HN 0.224 nan 8.150 nan 0.000 0.494 486 Q N 1.782 121.398 119.800 -0.305 0.000 2.291 486 Q HA -0.172 4.170 4.340 0.002 0.000 0.205 486 Q C 1.232 177.177 176.000 -0.091 0.000 0.970 486 Q CA 2.586 58.299 55.803 -0.150 0.000 0.876 486 Q CB -0.568 28.139 28.738 -0.051 0.000 0.935 486 Q HN 0.976 nan 8.270 nan 0.000 0.455 487 Y N -2.188 118.136 120.300 0.040 0.000 2.509 487 Y HA 0.157 4.708 4.550 0.002 0.000 0.293 487 Y C 1.104 177.054 175.900 0.083 0.000 1.133 487 Y CA 0.776 58.918 58.100 0.069 0.000 1.283 487 Y CB -0.586 37.937 38.460 0.104 0.000 1.001 487 Y HN 0.060 nan 8.280 nan 0.000 0.555 488 N N 0.370 119.054 118.700 -0.026 0.000 2.398 488 N HA -0.013 4.729 4.740 0.002 0.000 0.188 488 N C -0.206 175.142 175.510 -0.269 0.000 1.122 488 N CA 0.365 53.438 53.050 0.040 0.000 0.866 488 N CB 0.064 38.587 38.487 0.058 0.000 0.970 488 N HN 0.503 nan 8.380 nan 0.000 0.462 489 E N 0.601 120.637 120.200 -0.273 0.000 2.227 489 E HA 0.405 4.756 4.350 0.002 0.000 0.268 489 E C 0.429 176.802 176.600 -0.377 0.000 0.990 489 E CA -0.628 55.592 56.400 -0.300 0.000 0.856 489 E CB 2.156 31.750 29.700 -0.176 0.000 1.159 489 E HN 0.153 nan 8.360 nan 0.000 0.401 490 I N -1.971 118.396 120.570 -0.339 0.000 2.934 490 I HA 0.388 4.559 4.170 0.002 0.000 0.306 490 I C -0.329 175.683 176.117 -0.176 0.000 1.110 490 I CA -1.435 59.682 61.300 -0.305 0.000 1.019 490 I CB 1.999 39.756 38.000 -0.405 0.000 1.227 490 I HN 0.157 nan 8.210 nan 0.000 0.434 491 Q N 2.802 122.537 119.800 -0.108 0.000 2.300 491 Q HA 0.368 4.709 4.340 0.002 0.000 0.280 491 Q C -0.013 175.954 176.000 -0.055 0.000 1.033 491 Q CA 0.415 56.217 55.803 -0.001 0.000 0.903 491 Q CB 1.117 29.953 28.738 0.164 0.000 1.195 491 Q HN 0.906 nan 8.270 nan 0.000 0.386 492 G N 4.302 113.117 108.800 0.024 0.000 2.360 492 G HA2 0.291 4.252 3.960 0.002 0.000 0.279 492 G HA3 0.291 4.252 3.960 0.002 0.000 0.279 492 G C -1.140 173.874 174.900 0.189 0.000 1.189 492 G CA -0.561 44.550 45.100 0.019 0.000 0.941 492 G HN 0.494 nan 8.290 nan 0.000 0.445 493 W N 0.696 121.851 121.300 -0.242 0.000 2.509 493 W HA 0.370 5.031 4.660 0.002 0.000 0.351 493 W C -0.132 176.125 176.519 -0.436 0.000 1.107 493 W CA -1.551 55.600 57.345 -0.323 0.000 1.264 493 W CB 1.183 30.445 29.460 -0.330 0.000 1.312 493 W HN 0.378 nan 8.180 nan 0.000 0.608 494 D N 0.507 120.869 120.400 -0.064 0.000 2.522 494 D HA 0.084 4.725 4.640 0.002 0.000 0.218 494 D C 1.094 177.363 176.300 -0.051 0.000 1.149 494 D CA 0.074 54.025 54.000 -0.082 0.000 0.981 494 D CB -0.205 40.554 40.800 -0.069 0.000 1.041 494 D HN 0.370 nan 8.370 nan 0.000 0.518 495 H N 1.726 120.865 119.070 0.114 0.000 2.353 495 H HA -0.098 4.459 4.556 0.002 0.000 0.298 495 H C 1.802 177.142 175.328 0.020 0.000 1.103 495 H CA 1.198 57.308 56.048 0.104 0.000 1.293 495 H CB 0.362 30.190 29.762 0.109 0.000 1.372 495 H HN 0.354 nan 8.280 nan 0.000 0.501 496 L N 0.597 121.893 121.223 0.121 0.000 2.456 496 L HA -0.093 4.249 4.340 0.002 0.000 0.224 496 L C 2.114 178.969 176.870 -0.025 0.000 1.148 496 L CA 0.956 55.824 54.840 0.045 0.000 0.825 496 L CB -0.323 41.763 42.059 0.044 0.000 0.937 496 L HN 0.383 nan 8.230 nan 0.000 0.450 497 S N -0.867 114.798 115.700 -0.059 0.000 2.562 497 S HA 0.025 4.497 4.470 0.002 0.000 0.221 497 S C 1.745 176.195 174.600 -0.251 0.000 0.975 497 S CA 0.008 58.128 58.200 -0.132 0.000 0.918 497 S CB -0.186 62.938 63.200 -0.126 0.000 0.772 497 S HN 0.356 nan 8.310 nan 0.000 0.531 498 L N 0.667 121.743 121.223 -0.246 0.000 2.017 498 L HA -0.066 4.275 4.340 0.002 0.000 0.208 498 L C 2.571 179.132 176.870 -0.516 0.000 1.073 498 L CA 1.337 55.910 54.840 -0.445 0.000 0.745 498 L CB -0.702 41.230 42.059 -0.212 0.000 0.894 498 L HN 0.316 nan 8.230 nan 0.000 0.432 499 L N -0.195 120.814 121.223 -0.357 0.000 1.971 499 L HA -0.182 4.159 4.340 0.002 0.000 0.215 499 L C -0.136 176.432 176.870 -0.503 0.000 1.072 499 L CA 1.718 56.297 54.840 -0.434 0.000 0.758 499 L CB -1.905 39.756 42.059 -0.663 0.000 0.889 499 L HN 0.255 nan 8.230 nan 0.000 0.433 500 P HA -0.119 nan 4.420 nan 0.000 0.217 500 P C 1.537 178.710 177.300 -0.213 0.000 1.151 500 P CA 1.462 64.373 63.100 -0.316 0.000 0.828 500 P CB -0.173 31.435 31.700 -0.154 0.000 0.788 501 T N -0.134 114.240 114.554 -0.300 0.000 2.759 501 T HA -0.112 4.239 4.350 0.002 0.000 0.269 501 T C 0.954 175.541 174.700 -0.187 0.000 1.042 501 T CA 1.224 63.136 62.100 -0.313 0.000 1.140 501 T CB -0.707 67.875 68.868 -0.477 0.000 0.864 501 T HN 0.010 nan 8.240 nan 0.000 0.455 502 F N 0.699 120.587 119.950 -0.104 0.000 2.731 502 F HA 0.419 4.947 4.527 0.002 0.000 0.304 502 F C 1.869 177.623 175.800 -0.077 0.000 1.133 502 F CA -0.718 57.235 58.000 -0.079 0.000 1.380 502 F CB -0.915 38.045 39.000 -0.066 0.000 1.079 502 F HN 0.269 nan 8.300 nan 0.000 0.550 503 G N -0.053 108.776 108.800 0.049 0.000 2.141 503 G HA2 -0.123 3.838 3.960 0.002 0.000 0.242 503 G HA3 -0.123 3.838 3.960 0.002 0.000 0.242 503 G C 0.512 175.412 174.900 0.001 0.000 0.982 503 G CA -0.141 44.970 45.100 0.019 0.000 0.662 503 G HN 0.672 nan 8.290 nan 0.000 0.527 504 A N -0.384 122.400 122.820 -0.060 0.000 2.511 504 A HA 0.618 4.940 4.320 0.002 0.000 0.242 504 A C 1.175 178.826 177.584 0.111 0.000 1.069 504 A CA 1.387 53.395 52.037 -0.050 0.000 0.763 504 A CB 0.290 19.121 19.000 -0.282 0.000 1.001 504 A HN 0.496 nan 8.150 nan 0.000 0.498 505 K N 0.178 120.688 120.400 0.184 0.000 2.436 505 K HA 0.084 4.406 4.320 0.002 0.000 0.198 505 K C -0.512 176.192 176.600 0.174 0.000 1.174 505 K CA 0.233 56.636 56.287 0.193 0.000 0.951 505 K CB 0.566 33.113 32.500 0.079 0.000 1.040 505 K HN 0.699 nan 8.250 nan 0.000 0.536 506 D N 0.847 121.349 120.400 0.170 0.000 2.464 506 D HA 0.175 4.816 4.640 0.002 0.000 0.243 506 D C -1.383 174.996 176.300 0.131 0.000 1.104 506 D CA -0.478 53.559 54.000 0.063 0.000 0.883 506 D CB 0.291 41.107 40.800 0.026 0.000 1.050 506 D HN 0.078 nan 8.370 nan 0.000 0.524 507 Y N -0.311 119.953 120.300 -0.060 0.000 2.713 507 Y HA 0.604 5.155 4.550 0.002 0.000 0.335 507 Y C -1.486 174.360 175.900 -0.092 0.000 1.222 507 Y CA -1.132 56.921 58.100 -0.079 0.000 1.061 507 Y CB 0.824 39.240 38.460 -0.072 0.000 1.314 507 Y HN 0.047 nan 8.280 nan 0.000 0.453 508 E N 0.706 120.898 120.200 -0.013 0.000 2.343 508 E HA 0.637 4.988 4.350 0.002 0.000 0.270 508 E C -1.427 175.136 176.600 -0.061 0.000 0.895 508 E CA -1.309 55.000 56.400 -0.150 0.000 0.767 508 E CB 2.725 32.362 29.700 -0.104 0.000 1.248 508 E HN 0.733 nan 8.360 nan 0.000 0.440 509 T N -0.877 113.526 114.554 -0.253 0.000 2.876 509 T HA 0.537 4.888 4.350 0.002 0.000 0.289 509 T C -0.701 173.689 174.700 -0.516 0.000 1.014 509 T CA -0.930 61.045 62.100 -0.209 0.000 0.986 509 T CB 1.296 70.160 68.868 -0.007 0.000 1.021 509 T HN 0.396 nan 8.240 nan 0.000 0.458 510 H N 1.019 120.085 119.070 -0.005 0.000 2.930 510 H HA 0.590 5.147 4.556 0.002 0.000 0.371 510 H C -0.752 174.558 175.328 -0.030 0.000 1.169 510 H CA -0.780 55.248 56.048 -0.034 0.000 1.157 510 H CB 2.635 32.349 29.762 -0.080 0.000 1.789 510 H HN 0.665 nan 8.280 nan 0.000 0.547 511 R N 1.541 122.104 120.500 0.106 0.000 2.562 511 R HA 0.537 4.878 4.340 0.002 0.000 0.298 511 R C -1.221 175.119 176.300 0.066 0.000 0.961 511 R CA -0.839 55.307 56.100 0.078 0.000 0.881 511 R CB 1.365 31.703 30.300 0.063 0.000 1.159 511 R HN 0.431 nan 8.270 nan 0.000 0.450 512 V N 0.739 120.705 119.914 0.086 0.000 2.656 512 V HA 0.880 5.001 4.120 0.002 0.000 0.307 512 V C -0.269 175.896 176.094 0.118 0.000 1.051 512 V CA -0.129 62.232 62.300 0.102 0.000 0.893 512 V CB 1.586 33.501 31.823 0.153 0.000 0.999 512 V HN 0.926 nan 8.190 nan 0.000 0.426 513 A N 2.943 125.807 122.820 0.074 0.000 2.591 513 A HA 0.615 4.936 4.320 0.002 0.000 0.204 513 A C 0.830 178.404 177.584 -0.016 0.000 1.410 513 A CA 0.698 52.757 52.037 0.036 0.000 1.065 513 A CB 0.184 19.197 19.000 0.022 0.000 1.362 513 A HN 1.451 nan 8.150 nan 0.000 0.566 514 T N -4.413 110.128 114.554 -0.022 0.000 2.916 514 T HA 0.469 4.820 4.350 0.002 0.000 0.292 514 T C 0.862 175.477 174.700 -0.142 0.000 1.064 514 T CA 0.489 62.524 62.100 -0.109 0.000 1.011 514 T CB 1.243 70.058 68.868 -0.088 0.000 1.152 514 T HN -0.096 nan 8.240 nan 0.000 0.510 515 T N 1.091 115.428 114.554 -0.360 0.000 2.746 515 T HA 0.033 4.384 4.350 0.002 0.000 0.267 515 T C 2.273 176.933 174.700 -0.067 0.000 1.039 515 T CA 1.754 63.542 62.100 -0.520 0.000 1.142 515 T CB -0.987 67.302 68.868 -0.964 0.000 0.866 515 T HN 0.876 nan 8.240 nan 0.000 0.444 516 G N 1.360 110.124 108.800 -0.060 0.000 2.446 516 G HA2 -0.238 3.724 3.960 0.002 0.000 0.217 516 G HA3 -0.238 3.724 3.960 0.002 0.000 0.217 516 G C 1.461 176.386 174.900 0.042 0.000 1.168 516 G CA 0.866 45.975 45.100 0.014 0.000 0.771 516 G HN 0.519 nan 8.290 nan 0.000 0.551 517 E N -0.824 119.394 120.200 0.030 0.000 2.072 517 E HA -0.111 4.240 4.350 0.002 0.000 0.191 517 E C 2.032 178.649 176.600 0.029 0.000 0.985 517 E CA 0.595 57.004 56.400 0.015 0.000 0.801 517 E CB -0.248 29.462 29.700 0.017 0.000 0.750 517 E HN 0.593 nan 8.360 nan 0.000 0.452 518 W N 2.463 123.742 121.300 -0.035 0.000 2.317 518 W HA -0.240 4.421 4.660 0.002 0.000 0.318 518 W C 1.243 177.777 176.519 0.025 0.000 1.227 518 W CA 1.795 59.158 57.345 0.029 0.000 1.269 518 W CB -0.313 29.261 29.460 0.190 0.000 1.155 518 W HN 0.073 nan 8.180 nan 0.000 0.484 519 D N 0.250 120.863 120.400 0.356 0.000 2.097 519 D HA -0.175 4.466 4.640 0.002 0.000 0.195 519 D C 2.115 178.427 176.300 0.021 0.000 0.989 519 D CA 1.484 55.626 54.000 0.237 0.000 0.827 519 D CB -0.359 40.612 40.800 0.284 0.000 0.966 519 D HN 0.060 nan 8.370 nan 0.000 0.456 520 K N 0.445 120.834 120.400 -0.017 0.000 2.057 520 K HA -0.112 4.209 4.320 0.002 0.000 0.207 520 K C 2.162 178.649 176.600 -0.189 0.000 1.049 520 K CA 0.301 56.546 56.287 -0.070 0.000 0.931 520 K CB -0.666 31.802 32.500 -0.052 0.000 0.714 520 K HN 0.175 nan 8.250 nan 0.000 0.440 521 L N 1.325 122.334 121.223 -0.356 0.000 2.005 521 L HA -0.145 4.196 4.340 0.002 0.000 0.207 521 L C 2.353 178.697 176.870 -0.877 0.000 1.072 521 L CA 2.341 56.758 54.840 -0.705 0.000 0.744 521 L CB -1.021 40.477 42.059 -0.935 0.000 0.895 521 L HN 0.363 nan 8.230 nan 0.000 0.433 522 T N -3.917 110.195 114.554 -0.736 0.000 3.023 522 T HA -0.131 4.220 4.350 0.002 0.000 0.266 522 T C 1.698 176.440 174.700 0.071 0.000 1.093 522 T CA 1.096 62.921 62.100 -0.459 0.000 1.129 522 T CB -0.349 68.138 68.868 -0.634 0.000 0.899 522 T HN 0.495 nan 8.240 nan 0.000 0.491 523 Q N 0.995 120.802 119.800 0.012 0.000 2.432 523 Q HA 0.126 4.467 4.340 0.002 0.000 0.205 523 Q C 0.376 176.439 176.000 0.104 0.000 0.945 523 Q CA 0.167 56.031 55.803 0.101 0.000 0.924 523 Q CB -0.089 28.697 28.738 0.080 0.000 1.016 523 Q HN 0.638 nan 8.270 nan 0.000 0.503 524 D N 0.961 121.403 120.400 0.069 0.000 2.487 524 D HA -0.082 4.560 4.640 0.002 0.000 0.243 524 D C 1.003 177.407 176.300 0.174 0.000 1.154 524 D CA 0.257 54.313 54.000 0.094 0.000 0.876 524 D CB 0.828 41.657 40.800 0.048 0.000 1.161 524 D HN -0.038 nan 8.370 nan 0.000 0.478 525 K N 2.013 122.487 120.400 0.124 0.000 2.032 525 K HA -0.203 4.118 4.320 0.002 0.000 0.209 525 K C 1.746 178.429 176.600 0.139 0.000 1.048 525 K CA 1.653 58.011 56.287 0.119 0.000 0.927 525 K CB -0.077 32.469 32.500 0.077 0.000 0.712 525 K HN 0.391 nan 8.250 nan 0.000 0.441 526 S N 0.375 116.154 115.700 0.132 0.000 2.365 526 S HA -0.176 4.295 4.470 0.002 0.000 0.225 526 S C 1.562 176.273 174.600 0.185 0.000 1.039 526 S CA 1.504 59.781 58.200 0.129 0.000 1.033 526 S CB -0.556 62.708 63.200 0.108 0.000 0.887 526 S HN 0.442 nan 8.310 nan 0.000 0.447 527 F N 2.981 122.987 119.950 0.093 0.000 2.154 527 F HA -0.132 4.397 4.527 0.002 0.000 0.301 527 F C 1.926 177.921 175.800 0.326 0.000 1.087 527 F CA 1.280 59.373 58.000 0.155 0.000 1.274 527 F CB -0.356 38.681 39.000 0.062 0.000 1.009 527 F HN 0.203 nan 8.300 nan 0.000 0.485 528 N N -0.029 118.873 118.700 0.337 0.000 2.494 528 N HA -0.109 4.633 4.740 0.002 0.000 0.182 528 N C -0.190 175.403 175.510 0.138 0.000 1.076 528 N CA 0.463 53.656 53.050 0.237 0.000 0.908 528 N CB -0.273 38.324 38.487 0.182 0.000 0.967 528 N HN 0.274 nan 8.380 nan 0.000 0.449 529 D N 1.195 121.668 120.400 0.122 0.000 2.256 529 D HA 0.023 4.664 4.640 0.002 0.000 0.250 529 D C 0.122 176.467 176.300 0.075 0.000 1.093 529 D CA -0.495 53.553 54.000 0.081 0.000 0.882 529 D CB 0.501 41.330 40.800 0.048 0.000 1.185 529 D HN 0.113 nan 8.370 nan 0.000 0.437 530 N N 1.943 120.688 118.700 0.075 0.000 3.254 530 N HA -0.063 4.679 4.740 0.002 0.000 0.308 530 N C 0.297 175.777 175.510 -0.050 0.000 1.281 530 N CA -0.174 52.880 53.050 0.007 0.000 1.212 530 N CB -0.018 38.521 38.487 0.086 0.000 1.478 530 N HN 0.214 nan 8.380 nan 0.000 0.548 531 S N -0.516 115.142 115.700 -0.070 0.000 2.478 531 S HA 0.005 4.476 4.470 0.002 0.000 0.222 531 S C 0.554 175.113 174.600 -0.069 0.000 1.008 531 S CA 0.105 58.275 58.200 -0.050 0.000 0.928 531 S CB -0.077 63.105 63.200 -0.031 0.000 0.781 531 S HN 0.704 nan 8.310 nan 0.000 0.518 532 K N -0.421 119.905 120.400 -0.124 0.000 2.607 532 K HA 0.495 4.816 4.320 0.002 0.000 0.287 532 K C -1.311 175.181 176.600 -0.180 0.000 0.996 532 K CA -1.013 55.210 56.287 -0.107 0.000 0.876 532 K CB 0.738 33.197 32.500 -0.067 0.000 1.496 532 K HN 0.099 nan 8.250 nan 0.000 0.415 533 I N 1.425 121.928 120.570 -0.111 0.000 2.692 533 I HA 0.101 4.272 4.170 0.002 0.000 0.284 533 I C -0.598 175.443 176.117 -0.125 0.000 1.159 533 I CA 0.105 61.325 61.300 -0.133 0.000 1.423 533 I CB 0.328 38.296 38.000 -0.054 0.000 1.380 533 I HN 0.532 nan 8.210 nan 0.000 0.580 534 R N 7.667 128.040 120.500 -0.211 0.000 2.673 534 R HA 0.541 4.883 4.340 0.002 0.000 0.281 534 R C -1.185 175.041 176.300 -0.123 0.000 0.991 534 R CA -0.909 55.101 56.100 -0.150 0.000 0.896 534 R CB 2.250 32.397 30.300 -0.255 0.000 1.201 534 R HN 0.609 nan 8.270 nan 0.000 0.457 535 M N 3.234 122.800 119.600 -0.057 0.000 2.321 535 M HA 0.488 4.969 4.480 0.002 0.000 0.315 535 M C -1.652 174.600 176.300 -0.079 0.000 1.052 535 M CA -0.819 54.430 55.300 -0.084 0.000 0.936 535 M CB 1.447 34.026 32.600 -0.035 0.000 1.639 535 M HN 0.567 nan 8.290 nan 0.000 0.433 536 I N 3.874 124.324 120.570 -0.201 0.000 2.420 536 I HA 0.297 4.469 4.170 0.002 0.000 0.282 536 I C -0.361 175.717 176.117 -0.065 0.000 1.019 536 I CA -0.239 60.954 61.300 -0.178 0.000 1.130 536 I CB 1.711 39.385 38.000 -0.543 0.000 1.262 536 I HN 0.644 nan 8.210 nan 0.000 0.454 537 E N 5.975 126.189 120.200 0.022 0.000 2.223 537 E HA 0.380 4.731 4.350 0.002 0.000 0.282 537 E C -1.190 175.479 176.600 0.115 0.000 1.046 537 E CA -0.403 56.035 56.400 0.064 0.000 0.857 537 E CB 0.926 30.686 29.700 0.099 0.000 1.055 537 E HN 0.403 nan 8.360 nan 0.000 0.409 538 V N 6.405 126.410 119.914 0.152 0.000 2.328 538 V HA 0.217 4.338 4.120 0.002 0.000 0.278 538 V C 0.027 176.206 176.094 0.142 0.000 1.021 538 V CA -0.800 61.627 62.300 0.211 0.000 0.838 538 V CB 1.187 33.212 31.823 0.338 0.000 0.999 538 V HN 0.765 nan 8.190 nan 0.000 0.447 539 M N 6.732 126.400 119.600 0.113 0.000 2.105 539 M HA 0.530 5.011 4.480 0.002 0.000 0.350 539 M C -0.659 175.671 176.300 0.049 0.000 1.308 539 M CA 0.154 55.498 55.300 0.073 0.000 1.108 539 M CB 0.316 32.950 32.600 0.056 0.000 1.622 539 M HN 0.433 nan 8.290 nan 0.000 0.468 540 L N 4.627 125.873 121.223 0.038 0.000 2.350 540 L HA 0.635 4.976 4.340 0.002 0.000 0.260 540 L C -2.215 174.655 176.870 0.001 0.000 1.015 540 L CA -1.985 52.867 54.840 0.019 0.000 0.821 540 L CB 2.549 44.630 42.059 0.037 0.000 1.370 540 L HN 0.415 nan 8.230 nan 0.000 0.416 541 P HA 0.101 nan 4.420 nan 0.000 0.272 541 P C 0.767 178.027 177.300 -0.066 0.000 1.223 541 P CA -0.480 62.608 63.100 -0.019 0.000 0.784 541 P CB 0.846 32.553 31.700 0.012 0.000 0.923 542 V N 1.048 120.865 119.914 -0.161 0.000 2.282 542 V HA -0.242 3.880 4.120 0.002 0.000 0.249 542 V C 1.369 177.185 176.094 -0.463 0.000 1.057 542 V CA 2.046 64.104 62.300 -0.404 0.000 1.032 542 V CB -1.087 30.326 31.823 -0.684 0.000 0.645 542 V HN 0.517 nan 8.190 nan 0.000 0.447 543 F N -0.733 119.219 119.950 0.003 0.000 2.664 543 F HA 0.325 4.854 4.527 0.002 0.000 0.303 543 F C 0.706 176.507 175.800 0.002 0.000 1.092 543 F CA -0.964 57.035 58.000 -0.002 0.000 1.305 543 F CB -0.150 38.842 39.000 -0.013 0.000 1.054 543 F HN 0.081 nan 8.300 nan 0.000 0.565 544 D N 1.579 122.048 120.400 0.115 0.000 2.390 544 D HA 0.506 5.147 4.640 0.002 0.000 0.249 544 D C -0.320 176.034 176.300 0.089 0.000 1.144 544 D CA 0.355 54.410 54.000 0.090 0.000 0.880 544 D CB 0.902 41.738 40.800 0.061 0.000 1.182 544 D HN 0.216 nan 8.370 nan 0.000 0.451 545 A N 3.744 126.615 122.820 0.084 0.000 2.612 545 A HA 0.631 4.952 4.320 0.002 0.000 0.293 545 A C -2.767 174.863 177.584 0.076 0.000 1.075 545 A CA -1.254 50.830 52.037 0.077 0.000 0.680 545 A CB 1.243 20.249 19.000 0.010 0.000 1.279 545 A HN 0.485 nan 8.150 nan 0.000 0.411 546 P HA 0.188 nan 4.420 nan 0.000 0.269 546 P C 0.279 177.571 177.300 -0.014 0.000 1.209 546 P CA 0.087 63.222 63.100 0.058 0.000 0.776 546 P CB 0.850 32.561 31.700 0.019 0.000 0.876 547 Q N 3.074 122.871 119.800 -0.005 0.000 2.135 547 Q HA -0.216 4.125 4.340 0.002 0.000 0.204 547 Q C 1.668 177.633 176.000 -0.057 0.000 0.981 547 Q CA 2.139 57.925 55.803 -0.028 0.000 0.856 547 Q CB -0.754 27.976 28.738 -0.012 0.000 0.902 547 Q HN 0.501 nan 8.270 nan 0.000 0.425 548 N N 0.042 118.718 118.700 -0.040 0.000 2.223 548 N HA -0.190 4.551 4.740 0.002 0.000 0.185 548 N C 1.633 177.064 175.510 -0.132 0.000 1.016 548 N CA 1.391 54.426 53.050 -0.025 0.000 0.863 548 N CB -0.727 37.791 38.487 0.051 0.000 0.983 548 N HN 0.339 nan 8.380 nan 0.000 0.429 549 L N 1.187 122.225 121.223 -0.309 0.000 2.056 549 L HA 0.005 4.347 4.340 0.002 0.000 0.207 549 L C 2.292 178.885 176.870 -0.461 0.000 1.078 549 L CA 1.014 55.377 54.840 -0.794 0.000 0.749 549 L CB -0.790 40.777 42.059 -0.820 0.000 0.901 549 L HN -0.017 nan 8.230 nan 0.000 0.433 550 V N 0.198 119.962 119.914 -0.249 0.000 2.324 550 V HA -0.291 3.831 4.120 0.002 0.000 0.250 550 V C 2.670 178.677 176.094 -0.144 0.000 1.060 550 V CA 2.039 64.245 62.300 -0.157 0.000 1.042 550 V CB -0.687 31.083 31.823 -0.089 0.000 0.650 550 V HN 0.493 nan 8.190 nan 0.000 0.450 551 E N -0.352 119.768 120.200 -0.134 0.000 2.046 551 E HA -0.230 4.121 4.350 0.002 0.000 0.190 551 E C 2.205 178.740 176.600 -0.109 0.000 0.982 551 E CA 1.250 57.592 56.400 -0.096 0.000 0.800 551 E CB -0.349 29.309 29.700 -0.069 0.000 0.756 551 E HN 0.587 nan 8.360 nan 0.000 0.449 552 Q N 1.223 120.924 119.800 -0.165 0.000 2.096 552 Q HA -0.092 4.250 4.340 0.002 0.000 0.204 552 Q C 2.003 177.903 176.000 -0.166 0.000 0.982 552 Q CA 1.998 57.705 55.803 -0.161 0.000 0.850 552 Q CB -0.508 28.100 28.738 -0.217 0.000 0.901 552 Q HN 0.232 nan 8.270 nan 0.000 0.422 553 A N 0.467 123.138 122.820 -0.248 0.000 1.908 553 A HA -0.252 4.069 4.320 0.002 0.000 0.218 553 A C 2.011 179.566 177.584 -0.047 0.000 1.181 553 A CA 1.901 53.847 52.037 -0.153 0.000 0.627 553 A CB -0.504 18.394 19.000 -0.171 0.000 0.818 553 A HN 0.418 nan 8.150 nan 0.000 0.445 554 K N -0.538 119.832 120.400 -0.050 0.000 2.057 554 K HA -0.020 4.301 4.320 0.002 0.000 0.206 554 K C 1.875 178.479 176.600 0.005 0.000 1.050 554 K CA 1.371 57.649 56.287 -0.014 0.000 0.935 554 K CB -0.374 32.111 32.500 -0.024 0.000 0.715 554 K HN 0.487 nan 8.250 nan 0.000 0.439 555 L N 0.463 121.686 121.223 -0.000 0.000 2.046 555 L HA -0.179 4.162 4.340 0.002 0.000 0.208 555 L C 2.441 179.341 176.870 0.051 0.000 1.077 555 L CA 1.229 56.081 54.840 0.021 0.000 0.747 555 L CB -0.734 41.330 42.059 0.008 0.000 0.896 555 L HN 0.198 nan 8.230 nan 0.000 0.432 556 T N -0.066 114.532 114.554 0.073 0.000 2.708 556 T HA -0.164 4.188 4.350 0.002 0.000 0.266 556 T C 2.065 176.810 174.700 0.075 0.000 1.037 556 T CA 1.358 63.527 62.100 0.115 0.000 1.146 556 T CB -0.254 68.744 68.868 0.217 0.000 0.865 556 T HN 0.439 nan 8.240 nan 0.000 0.435 557 A N 1.589 124.446 122.820 0.062 0.000 1.892 557 A HA -0.010 4.312 4.320 0.002 0.000 0.218 557 A C 2.638 180.246 177.584 0.041 0.000 1.188 557 A CA 2.179 54.248 52.037 0.054 0.000 0.631 557 A CB -1.222 17.824 19.000 0.076 0.000 0.822 557 A HN 0.528 nan 8.150 nan 0.000 0.447 558 A N -1.312 121.532 122.820 0.040 0.000 1.933 558 A HA -0.079 4.242 4.320 0.002 0.000 0.218 558 A C 2.300 179.905 177.584 0.035 0.000 1.175 558 A CA 2.303 54.360 52.037 0.034 0.000 0.628 558 A CB -1.274 17.744 19.000 0.032 0.000 0.814 558 A HN 0.455 nan 8.150 nan 0.000 0.444 559 T N 0.859 115.441 114.554 0.046 0.000 2.746 559 T HA -0.135 4.217 4.350 0.002 0.000 0.267 559 T C 1.788 176.506 174.700 0.031 0.000 1.039 559 T CA 1.592 63.723 62.100 0.052 0.000 1.142 559 T CB -0.389 68.528 68.868 0.080 0.000 0.866 559 T HN 0.525 nan 8.240 nan 0.000 0.444 560 N N 1.490 120.203 118.700 0.021 0.000 2.216 560 N HA 0.074 4.816 4.740 0.002 0.000 0.183 560 N C 1.948 177.451 175.510 -0.013 0.000 1.017 560 N CA 1.103 54.151 53.050 -0.003 0.000 0.861 560 N CB -0.490 37.986 38.487 -0.018 0.000 0.986 560 N HN 0.418 nan 8.380 nan 0.000 0.428 561 A N 0.678 123.495 122.820 -0.006 0.000 2.167 561 A HA -0.033 4.288 4.320 0.002 0.000 0.214 561 A C 1.138 178.723 177.584 0.002 0.000 1.151 561 A CA 0.140 52.174 52.037 -0.006 0.000 0.735 561 A CB -0.253 18.750 19.000 0.006 0.000 0.802 561 A HN 0.163 nan 8.150 nan 0.000 0.467 562 K N 1.302 121.706 120.400 0.007 0.000 2.451 562 K HA 0.080 4.402 4.320 0.002 0.000 0.280 562 K C -0.005 176.596 176.600 0.002 0.000 1.020 562 K CA -0.009 56.283 56.287 0.008 0.000 1.008 562 K CB 0.286 32.793 32.500 0.013 0.000 0.917 562 K HN 0.322 nan 8.250 nan 0.000 0.478 563 Q N 0.000 119.801 119.800 0.002 0.000 2.315 563 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 563 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 563 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 563 Q HN 0.000 nan 8.270 nan 0.000 0.481