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 2vk8_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEITLGKYLF ERLKQVNVNT VFGLPGDFNL 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 KLLTTIADAA KGYKPVAVPA DATA SEQUENCE RTPANAAVPA STPLKQEWMW NQLGNFLQEG DVVIAETGTS AFGINQTTFP DATA SEQUENCE NNTYGISQVL WGSIGFTTGA TLGAAFAAEE IDPKKRVILF IGDGSLQLTV DATA SEQUENCE QEISTMIRWG LKPYLFVLNN DGYTIQKLIH 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 0.000 174.613 174.600 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 0.911 121.124 120.200 0.021 0.000 2.244 3 E HA 0.670 5.018 4.350 -0.003 0.000 0.266 3 E C -1.376 175.245 176.600 0.034 0.000 0.914 3 E CA -0.593 55.820 56.400 0.022 0.000 0.794 3 E CB 2.648 32.354 29.700 0.011 0.000 1.210 3 E HN 0.419 nan 8.360 nan 0.000 0.414 4 I N 1.085 121.681 120.570 0.043 0.000 2.802 4 I HA 0.243 4.411 4.170 -0.003 0.000 0.298 4 I C -0.348 175.801 176.117 0.053 0.000 1.176 4 I CA -0.554 60.783 61.300 0.063 0.000 1.025 4 I CB 2.174 40.236 38.000 0.104 0.000 1.243 4 I HN 0.637 nan 8.210 nan 0.000 0.424 5 T N 3.494 118.082 114.554 0.056 0.000 2.900 5 T HA 0.077 4.425 4.350 -0.003 0.000 0.307 5 T C 0.991 175.723 174.700 0.055 0.000 1.065 5 T CA -0.467 61.658 62.100 0.042 0.000 1.105 5 T CB 1.170 70.066 68.868 0.047 0.000 0.979 5 T HN 0.574 nan 8.240 nan 0.000 0.544 6 L N 2.946 124.174 121.223 0.009 0.000 2.079 6 L HA 0.121 4.459 4.340 -0.003 0.000 0.210 6 L C 2.513 179.404 176.870 0.035 0.000 1.081 6 L CA 2.492 57.325 54.840 -0.012 0.000 0.752 6 L CB -1.362 40.658 42.059 -0.065 0.000 0.896 6 L HN 0.978 nan 8.230 nan 0.000 0.433 7 G N -0.957 107.860 108.800 0.029 0.000 2.421 7 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.216 7 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.216 7 G C 1.740 176.687 174.900 0.079 0.000 1.171 7 G CA 0.883 45.998 45.100 0.026 0.000 0.775 7 G HN 0.437 nan 8.290 nan 0.000 0.543 8 K N -0.759 119.731 120.400 0.149 0.000 2.097 8 K HA -0.115 4.203 4.320 -0.003 0.000 0.205 8 K C 2.134 178.816 176.600 0.136 0.000 1.050 8 K CA 0.945 57.346 56.287 0.191 0.000 0.938 8 K CB -0.331 32.252 32.500 0.138 0.000 0.718 8 K HN 0.370 nan 8.250 nan 0.000 0.442 9 Y N 1.400 121.692 120.300 -0.014 0.000 2.114 9 Y HA -0.305 4.243 4.550 -0.003 0.000 0.282 9 Y C 1.947 177.789 175.900 -0.096 0.000 1.165 9 Y CA 1.705 59.780 58.100 -0.041 0.000 1.148 9 Y CB -0.398 38.035 38.460 -0.046 0.000 0.972 9 Y HN 0.118 nan 8.280 nan 0.000 0.504 10 L N -0.370 120.830 121.223 -0.039 0.000 1.990 10 L HA -0.258 4.080 4.340 -0.003 0.000 0.213 10 L C 1.989 178.629 176.870 -0.383 0.000 1.072 10 L CA 2.093 56.756 54.840 -0.294 0.000 0.755 10 L CB -1.139 40.586 42.059 -0.556 0.000 0.889 10 L HN 0.233 nan 8.230 nan 0.000 0.432 11 F N -0.158 119.758 119.950 -0.056 0.000 2.259 11 F HA -0.061 4.465 4.527 -0.003 0.000 0.298 11 F C 2.497 178.233 175.800 -0.106 0.000 1.088 11 F CA 0.884 58.836 58.000 -0.081 0.000 1.358 11 F CB -0.739 38.212 39.000 -0.081 0.000 1.040 11 F HN 0.132 nan 8.300 nan 0.000 0.505 12 E N 0.259 120.462 120.200 0.005 0.000 2.077 12 E HA -0.151 4.197 4.350 -0.003 0.000 0.193 12 E C 2.387 178.893 176.600 -0.155 0.000 0.989 12 E CA 0.733 57.085 56.400 -0.080 0.000 0.800 12 E CB -0.240 29.389 29.700 -0.119 0.000 0.746 12 E HN 0.274 nan 8.360 nan 0.000 0.452 13 R N 0.581 120.920 120.500 -0.269 0.000 2.075 13 R HA -0.019 4.319 4.340 -0.003 0.000 0.232 13 R C 2.620 178.846 176.300 -0.123 0.000 1.126 13 R CA 0.567 56.520 56.100 -0.246 0.000 0.963 13 R CB -0.931 29.175 30.300 -0.323 0.000 0.858 13 R HN 0.243 nan 8.270 nan 0.000 0.435 14 L N 0.738 121.913 121.223 -0.080 0.000 2.046 14 L HA -0.169 4.169 4.340 -0.003 0.000 0.208 14 L C 2.674 179.539 176.870 -0.008 0.000 1.077 14 L CA 1.423 56.252 54.840 -0.017 0.000 0.747 14 L CB -0.464 41.620 42.059 0.041 0.000 0.896 14 L HN 0.175 nan 8.230 nan 0.000 0.432 15 K N 0.149 120.545 120.400 -0.006 0.000 2.074 15 K HA -0.261 4.057 4.320 -0.003 0.000 0.209 15 K C 2.114 178.694 176.600 -0.033 0.000 1.048 15 K CA 1.701 57.980 56.287 -0.014 0.000 0.926 15 K CB -0.045 32.447 32.500 -0.015 0.000 0.713 15 K HN 0.363 nan 8.250 nan 0.000 0.444 16 Q N -0.063 119.703 119.800 -0.056 0.000 2.226 16 Q HA -0.099 4.239 4.340 -0.003 0.000 0.204 16 Q C 1.648 177.604 176.000 -0.073 0.000 0.975 16 Q CA 1.464 57.228 55.803 -0.065 0.000 0.866 16 Q CB 0.182 28.870 28.738 -0.084 0.000 0.915 16 Q HN 0.365 nan 8.270 nan 0.000 0.440 17 V N -2.386 117.483 119.914 -0.075 0.000 3.421 17 V HA 0.245 4.363 4.120 -0.003 0.000 0.316 17 V C 0.139 176.189 176.094 -0.072 0.000 1.347 17 V CA 0.112 62.347 62.300 -0.108 0.000 1.183 17 V CB -0.202 31.548 31.823 -0.122 0.000 1.092 17 V HN 0.356 nan 8.190 nan 0.000 0.433 18 N N -0.349 118.331 118.700 -0.033 0.000 2.818 18 N HA -0.157 4.581 4.740 -0.003 0.000 0.250 18 N C -0.345 175.213 175.510 0.080 0.000 1.108 18 N CA 1.041 54.092 53.050 0.002 0.000 0.745 18 N CB -1.557 36.915 38.487 -0.026 0.000 1.104 18 N HN 0.533 nan 8.380 nan 0.000 0.557 19 V N 1.272 121.240 119.914 0.090 0.000 2.334 19 V HA 0.283 4.401 4.120 -0.003 0.000 0.267 19 V C 0.990 177.110 176.094 0.043 0.000 1.040 19 V CA -0.276 62.116 62.300 0.153 0.000 0.866 19 V CB 1.259 33.143 31.823 0.101 0.000 1.019 19 V HN 0.282 nan 8.190 nan 0.000 0.468 20 N N 1.950 120.678 118.700 0.046 0.000 2.227 20 N HA 0.097 4.835 4.740 -0.003 0.000 0.196 20 N C 0.165 175.501 175.510 -0.291 0.000 1.142 20 N CA 0.045 53.048 53.050 -0.078 0.000 0.887 20 N CB 0.843 39.321 38.487 -0.016 0.000 1.022 20 N HN 0.578 nan 8.380 nan 0.000 0.500 21 T N 0.696 114.932 114.554 -0.530 0.000 2.829 21 T HA 0.520 4.868 4.350 -0.003 0.000 0.280 21 T C -0.657 173.394 174.700 -1.083 0.000 0.999 21 T CA -0.511 60.984 62.100 -1.008 0.000 0.983 21 T CB 2.439 70.431 68.868 -1.461 0.000 0.968 21 T HN -0.322 nan 8.240 nan 0.000 0.446 22 V N 3.980 123.333 119.914 -0.935 0.000 2.495 22 V HA 0.579 4.697 4.120 -0.003 0.000 0.298 22 V C -0.779 174.777 176.094 -0.897 0.000 1.031 22 V CA -0.883 61.064 62.300 -0.588 0.000 0.871 22 V CB 1.049 32.853 31.823 -0.033 0.000 0.988 22 V HN 0.752 nan 8.190 nan 0.000 0.432 23 F N 1.932 121.652 119.950 -0.384 0.000 2.457 23 F HA 0.945 5.470 4.527 -0.003 0.000 0.330 23 F C 0.979 176.516 175.800 -0.438 0.000 1.069 23 F CA 0.523 58.227 58.000 -0.492 0.000 1.009 23 F CB 1.713 40.530 39.000 -0.306 0.000 1.276 23 F HN 0.839 nan 8.300 nan 0.000 0.492 24 G N 0.142 108.787 108.800 -0.258 0.000 2.331 24 G HA2 0.266 4.224 3.960 -0.003 0.000 0.402 24 G HA3 0.266 4.224 3.960 -0.003 0.000 0.402 24 G C -2.394 172.512 174.900 0.009 0.000 1.275 24 G CA -1.199 43.887 45.100 -0.023 0.000 1.003 24 G HN 0.554 nan 8.290 nan 0.000 0.500 25 L N 1.527 122.965 121.223 0.359 0.000 2.388 25 L HA 0.718 5.056 4.340 -0.003 0.000 0.264 25 L C -1.955 175.212 176.870 0.496 0.000 0.998 25 L CA -1.623 53.481 54.840 0.440 0.000 0.817 25 L CB 2.660 44.853 42.059 0.223 0.000 1.338 25 L HN 0.553 nan 8.230 nan 0.000 0.414 26 P HA 0.438 nan 4.420 nan 0.000 0.274 26 P C -0.759 176.651 177.300 0.183 0.000 1.237 26 P CA -0.249 62.977 63.100 0.210 0.000 0.793 26 P CB 1.357 33.136 31.700 0.133 0.000 0.977 27 G N 0.547 109.441 108.800 0.157 0.000 2.698 27 G HA2 0.269 4.227 3.960 -0.003 0.000 0.293 27 G HA3 0.269 4.227 3.960 -0.003 0.000 0.293 27 G C 0.457 175.419 174.900 0.103 0.000 1.437 27 G CA -0.531 44.675 45.100 0.177 0.000 0.852 27 G HN 0.464 nan 8.290 nan 0.000 0.499 28 D N -0.050 120.347 120.400 -0.005 0.000 2.203 28 D HA -0.193 4.445 4.640 -0.003 0.000 0.199 28 D C 1.361 177.594 176.300 -0.111 0.000 0.997 28 D CA 1.299 55.218 54.000 -0.134 0.000 0.863 28 D CB -0.148 40.493 40.800 -0.266 0.000 0.928 28 D HN 0.237 nan 8.370 nan 0.000 0.458 29 F N 1.219 121.265 119.950 0.160 0.000 2.699 29 F HA 0.052 4.577 4.527 -0.003 0.000 0.298 29 F C 1.439 177.289 175.800 0.083 0.000 1.154 29 F CA 0.801 58.867 58.000 0.111 0.000 1.457 29 F CB -0.485 38.602 39.000 0.145 0.000 1.106 29 F HN 0.147 nan 8.300 nan 0.000 0.585 30 N N -1.002 117.828 118.700 0.216 0.000 2.143 30 N HA 0.051 4.789 4.740 -0.003 0.000 0.222 30 N C 0.993 176.527 175.510 0.040 0.000 1.264 30 N CA 0.164 53.291 53.050 0.129 0.000 0.897 30 N CB -0.836 37.735 38.487 0.140 0.000 1.092 30 N HN 0.219 nan 8.380 nan 0.000 0.516 31 L N -0.397 120.841 121.223 0.025 0.000 2.046 31 L HA -0.050 4.288 4.340 -0.003 0.000 0.208 31 L C 2.343 179.202 176.870 -0.019 0.000 1.077 31 L CA 1.472 56.298 54.840 -0.023 0.000 0.747 31 L CB -0.611 41.435 42.059 -0.021 0.000 0.896 31 L HN 0.291 nan 8.230 nan 0.000 0.432 32 S N 0.155 115.862 115.700 0.012 0.000 2.382 32 S HA -0.176 4.292 4.470 -0.003 0.000 0.228 32 S C 1.923 176.548 174.600 0.041 0.000 1.027 32 S CA 1.150 59.363 58.200 0.022 0.000 0.991 32 S CB -0.196 63.021 63.200 0.028 0.000 0.823 32 S HN 0.273 nan 8.310 nan 0.000 0.469 33 L N 1.874 123.129 121.223 0.054 0.000 2.017 33 L HA 0.033 4.371 4.340 -0.003 0.000 0.208 33 L C 2.074 179.020 176.870 0.126 0.000 1.073 33 L CA 1.785 56.692 54.840 0.112 0.000 0.745 33 L CB -0.724 41.394 42.059 0.098 0.000 0.894 33 L HN 0.382 nan 8.230 nan 0.000 0.432 34 L N -0.742 120.451 121.223 -0.049 0.000 2.191 34 L HA -0.211 4.127 4.340 -0.003 0.000 0.212 34 L C 2.177 178.938 176.870 -0.181 0.000 1.103 34 L CA 1.039 55.712 54.840 -0.278 0.000 0.769 34 L CB -0.988 40.749 42.059 -0.538 0.000 0.908 34 L HN 0.295 nan 8.230 nan 0.000 0.438 35 D N 0.452 120.842 120.400 -0.016 0.000 2.158 35 D HA -0.173 4.465 4.640 -0.003 0.000 0.197 35 D C 2.107 178.456 176.300 0.082 0.000 0.995 35 D CA 1.095 55.151 54.000 0.093 0.000 0.846 35 D CB -0.050 40.780 40.800 0.049 0.000 0.941 35 D HN 0.221 nan 8.370 nan 0.000 0.456 36 K N 0.362 120.776 120.400 0.023 0.000 2.283 36 K HA -0.000 4.318 4.320 -0.003 0.000 0.202 36 K C 2.276 178.763 176.600 -0.189 0.000 1.048 36 K CA 0.099 56.420 56.287 0.056 0.000 0.948 36 K CB -0.139 32.527 32.500 0.277 0.000 0.742 36 K HN 0.322 nan 8.250 nan 0.000 0.458 37 I N 0.295 120.447 120.570 -0.697 0.000 2.208 37 I HA -0.295 3.873 4.170 -0.003 0.000 0.245 37 I C 1.645 177.394 176.117 -0.613 0.000 1.097 37 I CA 1.455 62.123 61.300 -1.055 0.000 1.363 37 I CB -0.408 36.801 38.000 -1.318 0.000 1.051 37 I HN 0.058 nan 8.210 nan 0.000 0.413 38 Y N 0.649 120.821 120.300 -0.212 0.000 2.616 38 Y HA -0.073 4.475 4.550 -0.003 0.000 0.296 38 Y C 2.108 177.966 175.900 -0.069 0.000 1.154 38 Y CA 0.479 58.512 58.100 -0.111 0.000 1.325 38 Y CB -0.545 37.863 38.460 -0.087 0.000 1.007 38 Y HN 0.235 nan 8.280 nan 0.000 0.542 39 E N -0.419 119.800 120.200 0.032 0.000 2.447 39 E HA 0.084 4.432 4.350 -0.003 0.000 0.195 39 E C -0.358 176.253 176.600 0.018 0.000 1.028 39 E CA 0.123 56.546 56.400 0.038 0.000 0.876 39 E CB 0.486 30.215 29.700 0.050 0.000 0.885 39 E HN 0.035 nan 8.360 nan 0.000 0.500 40 V N 2.403 122.305 119.914 -0.020 0.000 2.357 40 V HA 0.095 4.213 4.120 -0.003 0.000 0.284 40 V C 0.171 176.247 176.094 -0.029 0.000 1.018 40 V CA -0.855 61.436 62.300 -0.015 0.000 0.841 40 V CB 1.536 33.359 31.823 -0.001 0.000 0.991 40 V HN 0.073 nan 8.190 nan 0.000 0.437 41 E N 3.154 123.350 120.200 -0.007 0.000 2.414 41 E HA 0.216 4.564 4.350 -0.003 0.000 0.263 41 E C 1.209 177.800 176.600 -0.015 0.000 1.000 41 E CA 1.288 57.687 56.400 -0.003 0.000 0.914 41 E CB 1.068 30.772 29.700 0.007 0.000 0.948 41 E HN 1.100 nan 8.360 nan 0.000 0.444 42 G N 3.939 112.730 108.800 -0.015 0.000 2.141 42 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.242 42 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.242 42 G C 0.134 174.996 174.900 -0.062 0.000 0.982 42 G CA 0.372 45.458 45.100 -0.023 0.000 0.662 42 G HN 0.360 nan 8.290 nan 0.000 0.527 43 M N 0.068 119.610 119.600 -0.098 0.000 2.436 43 M HA 0.627 5.105 4.480 -0.003 0.000 0.331 43 M C 0.468 176.631 176.300 -0.229 0.000 1.135 43 M CA -0.710 54.481 55.300 -0.181 0.000 0.987 43 M CB 1.733 34.202 32.600 -0.219 0.000 1.687 43 M HN 0.552 nan 8.290 nan 0.000 0.445 44 R N 1.042 121.354 120.500 -0.313 0.000 2.808 44 R HA 0.595 4.933 4.340 -0.003 0.000 0.272 44 R C -1.755 174.330 176.300 -0.359 0.000 0.995 44 R CA -0.887 55.040 56.100 -0.289 0.000 0.917 44 R CB 2.188 32.288 30.300 -0.334 0.000 1.217 44 R HN 0.834 nan 8.270 nan 0.000 0.471 45 W N 2.798 123.869 121.300 -0.382 0.000 2.329 45 W HA 0.416 5.074 4.660 -0.003 0.000 0.312 45 W C -0.112 176.307 176.519 -0.166 0.000 1.054 45 W CA -0.353 56.793 57.345 -0.332 0.000 1.245 45 W CB 1.930 31.268 29.460 -0.204 0.000 1.255 45 W HN 0.954 nan 8.180 nan 0.000 0.436 46 A N 4.514 126.794 122.820 -0.899 0.000 1.908 46 A HA 0.069 4.387 4.320 -0.003 0.000 0.218 46 A C 1.512 179.032 177.584 -0.106 0.000 1.181 46 A CA 1.740 53.400 52.037 -0.627 0.000 0.627 46 A CB -1.231 17.319 19.000 -0.751 0.000 0.818 46 A HN 1.589 nan 8.150 nan 0.000 0.445 47 G N -0.224 108.176 108.800 -0.667 0.000 2.417 47 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.291 47 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.291 47 G C -0.348 174.517 174.900 -0.058 0.000 1.094 47 G CA 0.198 45.179 45.100 -0.198 0.000 1.146 47 G HN 0.725 nan 8.290 nan 0.000 0.519 48 N N -0.385 118.225 118.700 -0.149 0.000 2.415 48 N HA 0.514 5.252 4.740 -0.003 0.000 0.248 48 N C 1.518 177.034 175.510 0.009 0.000 1.271 48 N CA 0.366 53.404 53.050 -0.021 0.000 0.913 48 N CB 0.704 39.178 38.487 -0.022 0.000 1.129 48 N HN 0.543 nan 8.380 nan 0.000 0.444 49 A N 0.697 123.519 122.820 0.003 0.000 2.132 49 A HA 0.059 4.377 4.320 -0.003 0.000 0.213 49 A C 0.202 177.787 177.584 0.002 0.000 1.154 49 A CA 0.832 52.860 52.037 -0.015 0.000 0.753 49 A CB -0.580 18.373 19.000 -0.079 0.000 0.826 49 A HN 0.863 nan 8.150 nan 0.000 0.469 50 N N -2.766 115.939 118.700 0.008 0.000 2.927 50 N HA 0.290 5.028 4.740 -0.003 0.000 0.248 50 N C -0.425 175.081 175.510 -0.006 0.000 1.443 50 N CA -0.389 52.668 53.050 0.011 0.000 0.870 50 N CB 0.303 38.799 38.487 0.014 0.000 1.444 50 N HN -0.171 nan 8.380 nan 0.000 0.519 51 E N -0.383 119.809 120.200 -0.013 0.000 2.152 51 E HA 0.044 4.392 4.350 -0.003 0.000 0.192 51 E C 1.380 177.913 176.600 -0.112 0.000 0.983 51 E CA 0.655 57.034 56.400 -0.035 0.000 0.818 51 E CB -0.121 29.573 29.700 -0.012 0.000 0.758 51 E HN 0.512 nan 8.360 nan 0.000 0.467 52 L N 1.180 122.319 121.223 -0.140 0.000 2.017 52 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 52 L C 1.340 177.958 176.870 -0.420 0.000 1.073 52 L CA 1.772 56.428 54.840 -0.307 0.000 0.745 52 L CB -0.553 41.354 42.059 -0.254 0.000 0.894 52 L HN 0.036 nan 8.230 nan 0.000 0.432 53 N N 0.403 119.005 118.700 -0.163 0.000 2.149 53 N HA -0.150 4.588 4.740 -0.003 0.000 0.188 53 N C 1.854 177.341 175.510 -0.039 0.000 1.019 53 N CA 1.554 54.600 53.050 -0.006 0.000 0.857 53 N CB -0.633 37.889 38.487 0.058 0.000 0.997 53 N HN 0.549 nan 8.380 nan 0.000 0.426 54 A N 0.838 123.615 122.820 -0.072 0.000 1.902 54 A HA 0.007 4.325 4.320 -0.003 0.000 0.217 54 A C 2.350 179.840 177.584 -0.156 0.000 1.181 54 A CA 1.984 53.979 52.037 -0.071 0.000 0.623 54 A CB -0.841 18.143 19.000 -0.027 0.000 0.818 54 A HN 0.327 nan 8.150 nan 0.000 0.443 55 A N -1.391 121.326 122.820 -0.172 0.000 1.898 55 A HA 0.000 4.318 4.320 -0.003 0.000 0.216 55 A C 2.069 179.640 177.584 -0.021 0.000 1.181 55 A CA 1.457 53.398 52.037 -0.158 0.000 0.620 55 A CB -0.764 18.107 19.000 -0.216 0.000 0.819 55 A HN 0.523 nan 8.150 nan 0.000 0.442 56 Y N 0.083 120.379 120.300 -0.006 0.000 2.165 56 Y HA -0.143 4.405 4.550 -0.003 0.000 0.286 56 Y C 2.955 178.752 175.900 -0.171 0.000 1.155 56 Y CA 0.397 58.523 58.100 0.042 0.000 1.164 56 Y CB -1.184 37.294 38.460 0.029 0.000 0.978 56 Y HN 0.334 nan 8.280 nan 0.000 0.513 57 A N -0.044 122.684 122.820 -0.154 0.000 1.898 57 A HA -0.072 4.246 4.320 -0.003 0.000 0.216 57 A C 2.528 179.622 177.584 -0.816 0.000 1.181 57 A CA 1.833 53.578 52.037 -0.486 0.000 0.620 57 A CB -1.189 17.458 19.000 -0.589 0.000 0.819 57 A HN 0.374 nan 8.150 nan 0.000 0.442 58 A N -0.142 122.185 122.820 -0.822 0.000 1.940 58 A HA -0.234 4.084 4.320 -0.003 0.000 0.219 58 A C 1.957 179.493 177.584 -0.080 0.000 1.176 58 A CA 1.988 53.739 52.037 -0.477 0.000 0.631 58 A CB -0.584 18.320 19.000 -0.160 0.000 0.814 58 A HN 0.584 nan 8.150 nan 0.000 0.446 59 D N -0.271 120.132 120.400 0.006 0.000 2.084 59 D HA -0.109 4.529 4.640 -0.003 0.000 0.194 59 D C 2.112 178.498 176.300 0.143 0.000 0.990 59 D CA 1.745 55.839 54.000 0.156 0.000 0.826 59 D CB -0.529 40.487 40.800 0.359 0.000 0.971 59 D HN 0.318 nan 8.370 nan 0.000 0.453 60 G N -0.791 108.045 108.800 0.060 0.000 2.422 60 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.218 60 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.218 60 G C 1.671 176.588 174.900 0.029 0.000 1.146 60 G CA 0.938 46.047 45.100 0.015 0.000 0.769 60 G HN 0.387 nan 8.290 nan 0.000 0.547 61 Y N 1.880 122.137 120.300 -0.072 0.000 2.145 61 Y HA 0.006 4.554 4.550 -0.003 0.000 0.286 61 Y C 2.952 178.866 175.900 0.023 0.000 1.145 61 Y CA 1.568 59.684 58.100 0.027 0.000 1.148 61 Y CB -0.314 38.243 38.460 0.162 0.000 0.981 61 Y HN 0.246 nan 8.280 nan 0.000 0.507 62 A N 0.544 123.497 122.820 0.222 0.000 1.902 62 A HA -0.210 4.108 4.320 -0.003 0.000 0.217 62 A C 2.266 179.860 177.584 0.017 0.000 1.181 62 A CA 1.835 53.959 52.037 0.144 0.000 0.623 62 A CB -0.649 18.447 19.000 0.160 0.000 0.818 62 A HN 0.546 nan 8.150 nan 0.000 0.443 63 R N -0.719 119.779 120.500 -0.003 0.000 2.091 63 R HA -0.112 4.226 4.340 -0.003 0.000 0.238 63 R C 1.808 177.916 176.300 -0.320 0.000 1.136 63 R CA 1.561 57.628 56.100 -0.056 0.000 0.959 63 R CB -0.322 29.998 30.300 0.033 0.000 0.856 63 R HN 0.464 nan 8.270 nan 0.000 0.437 64 I N 0.194 120.528 120.570 -0.393 0.000 2.400 64 I HA -0.092 4.076 4.170 -0.003 0.000 0.248 64 I C 1.991 177.904 176.117 -0.341 0.000 1.109 64 I CA 1.255 62.253 61.300 -0.505 0.000 1.425 64 I CB -0.536 37.210 38.000 -0.423 0.000 1.094 64 I HN -0.014 nan 8.210 nan 0.000 0.425 65 K N 0.084 120.276 120.400 -0.346 0.000 2.242 65 K HA 0.182 4.500 4.320 -0.003 0.000 0.200 65 K C 1.345 177.893 176.600 -0.087 0.000 1.050 65 K CA 1.178 57.286 56.287 -0.299 0.000 0.981 65 K CB 0.432 32.564 32.500 -0.613 0.000 0.795 65 K HN 0.333 nan 8.250 nan 0.000 0.477 66 G N -0.404 108.395 108.800 -0.002 0.000 3.180 66 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.197 66 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.197 66 G C 0.005 175.055 174.900 0.250 0.000 1.149 66 G CA 0.076 45.279 45.100 0.173 0.000 0.847 66 G HN 0.329 nan 8.290 nan 0.000 0.469 67 M N -0.628 119.111 119.600 0.232 0.000 3.008 67 M HA 0.789 5.267 4.480 -0.003 0.000 0.271 67 M C -0.678 175.807 176.300 0.308 0.000 1.265 67 M CA -0.080 55.372 55.300 0.253 0.000 0.817 67 M CB 1.829 34.606 32.600 0.295 0.000 1.638 67 M HN 1.161 nan 8.290 nan 0.000 0.479 68 S N -0.130 115.729 115.700 0.265 0.000 2.656 68 S HA 0.847 5.315 4.470 -0.003 0.000 0.273 68 S C -1.609 173.091 174.600 0.167 0.000 1.168 68 S CA -0.734 57.629 58.200 0.272 0.000 0.817 68 S CB 1.769 65.157 63.200 0.314 0.000 1.146 68 S HN 1.307 nan 8.310 nan 0.000 0.475 69 C N 1.663 121.044 119.300 0.136 0.000 2.535 69 C HA 0.802 5.260 4.460 -0.003 0.000 0.319 69 C C -0.833 174.262 174.990 0.176 0.000 1.171 69 C CA -0.566 58.532 59.018 0.133 0.000 1.394 69 C CB -0.077 27.725 27.740 0.102 0.000 1.990 69 C HN 0.975 nan 8.230 nan 0.000 0.466 70 I N 6.761 127.437 120.570 0.176 0.000 2.509 70 I HA 0.646 4.814 4.170 -0.003 0.000 0.293 70 I C -1.110 175.166 176.117 0.264 0.000 1.020 70 I CA -0.869 60.543 61.300 0.186 0.000 1.088 70 I CB 1.357 39.393 38.000 0.059 0.000 1.267 70 I HN 0.668 nan 8.210 nan 0.000 0.430 71 I N 6.915 127.681 120.570 0.327 0.000 2.378 71 I HA 0.394 4.562 4.170 -0.003 0.000 0.291 71 I C 0.071 176.414 176.117 0.375 0.000 0.992 71 I CA -0.302 61.215 61.300 0.363 0.000 1.154 71 I CB 1.965 40.212 38.000 0.410 0.000 1.315 71 I HN 0.602 nan 8.210 nan 0.000 0.448 72 T N 0.517 115.266 114.554 0.325 0.000 2.858 72 T HA 0.454 4.802 4.350 -0.003 0.000 0.285 72 T C -0.296 174.549 174.700 0.242 0.000 1.052 72 T CA -0.724 61.550 62.100 0.291 0.000 1.009 72 T CB 2.060 71.121 68.868 0.322 0.000 1.241 72 T HN 0.422 nan 8.240 nan 0.000 0.542 73 T N 0.418 115.113 114.554 0.236 0.000 2.929 73 T HA 0.505 4.853 4.350 -0.003 0.000 0.284 73 T C -0.570 174.297 174.700 0.279 0.000 1.014 73 T CA -0.747 61.540 62.100 0.312 0.000 1.051 73 T CB 0.054 69.147 68.868 0.375 0.000 1.028 73 T HN 0.518 nan 8.240 nan 0.000 0.485 74 F N 3.758 123.830 119.950 0.203 0.000 2.604 74 F HA 0.299 4.824 4.527 -0.004 0.000 0.390 74 F C 1.447 177.238 175.800 -0.015 0.000 1.053 74 F CA 1.903 59.956 58.000 0.089 0.000 1.256 74 F CB -0.289 38.674 39.000 -0.061 0.000 0.996 74 F HN 0.923 nan 8.300 nan 0.000 0.564 75 G N 3.860 112.097 108.800 -0.938 0.000 5.306 75 G HA2 -0.393 3.565 3.960 -0.003 0.000 0.318 75 G HA3 -0.393 3.565 3.960 -0.003 0.000 0.318 75 G C 1.032 175.493 174.900 -0.731 0.000 1.413 75 G CA 1.183 45.467 45.100 -1.360 0.000 0.981 75 G HN 1.585 nan 8.290 nan 0.000 0.788 76 V N -0.062 119.569 119.914 -0.472 0.000 2.427 76 V HA 0.324 4.442 4.120 -0.003 0.000 0.248 76 V C 2.684 178.653 176.094 -0.208 0.000 1.051 76 V CA 2.643 64.735 62.300 -0.347 0.000 1.048 76 V CB -1.278 30.285 31.823 -0.435 0.000 0.666 76 V HN 1.531 nan 8.190 nan 0.000 0.456 77 G N 1.375 110.093 108.800 -0.138 0.000 2.417 77 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.212 77 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.212 77 G C 1.496 176.414 174.900 0.029 0.000 1.187 77 G CA 0.785 45.880 45.100 -0.008 0.000 0.804 77 G HN 0.754 nan 8.290 nan 0.000 0.534 78 E N 0.487 120.707 120.200 0.034 0.000 2.077 78 E HA -0.073 4.275 4.350 -0.003 0.000 0.193 78 E C 2.368 179.020 176.600 0.086 0.000 0.989 78 E CA 0.758 57.265 56.400 0.178 0.000 0.800 78 E CB -0.498 29.281 29.700 0.132 0.000 0.746 78 E HN 0.415 nan 8.360 nan 0.000 0.452 79 L N 1.210 122.374 121.223 -0.098 0.000 2.141 79 L HA -0.087 4.251 4.340 -0.003 0.000 0.209 79 L C 2.575 179.421 176.870 -0.040 0.000 1.094 79 L CA 0.971 55.761 54.840 -0.082 0.000 0.763 79 L CB -0.304 41.645 42.059 -0.183 0.000 0.908 79 L HN 0.159 nan 8.230 nan 0.000 0.437 80 S N 0.162 115.831 115.700 -0.052 0.000 2.399 80 S HA -0.148 4.320 4.470 -0.003 0.000 0.231 80 S C 2.030 176.597 174.600 -0.055 0.000 1.022 80 S CA 1.238 59.413 58.200 -0.041 0.000 0.983 80 S CB -0.155 63.021 63.200 -0.039 0.000 0.803 80 S HN 0.511 nan 8.310 nan 0.000 0.480 81 A N 0.813 123.601 122.820 -0.052 0.000 2.169 81 A HA 0.255 4.573 4.320 -0.003 0.000 0.212 81 A C 1.869 179.399 177.584 -0.090 0.000 1.153 81 A CA 0.297 52.261 52.037 -0.122 0.000 0.756 81 A CB -0.406 18.464 19.000 -0.217 0.000 0.813 81 A HN 0.434 nan 8.150 nan 0.000 0.471 82 L N -0.309 120.908 121.223 -0.009 0.000 2.131 82 L HA -0.199 4.139 4.340 -0.003 0.000 0.210 82 L C 2.429 179.320 176.870 0.035 0.000 1.092 82 L CA 1.692 56.548 54.840 0.027 0.000 0.759 82 L CB -0.612 41.479 42.059 0.054 0.000 0.903 82 L HN 0.499 nan 8.230 nan 0.000 0.435 83 N N 0.602 119.347 118.700 0.074 0.000 2.223 83 N HA -0.129 4.609 4.740 -0.003 0.000 0.185 83 N C 1.801 177.432 175.510 0.202 0.000 1.016 83 N CA 1.424 54.606 53.050 0.220 0.000 0.863 83 N CB -0.135 38.519 38.487 0.278 0.000 0.983 83 N HN 0.220 nan 8.380 nan 0.000 0.429 84 G N 0.794 109.601 108.800 0.011 0.000 2.404 84 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.215 84 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.215 84 G C 1.407 176.307 174.900 0.000 0.000 1.174 84 G CA 0.694 45.814 45.100 0.033 0.000 0.780 84 G HN 0.255 nan 8.290 nan 0.000 0.537 85 I N 2.056 122.592 120.570 -0.055 0.000 2.208 85 I HA -0.163 4.005 4.170 -0.003 0.000 0.245 85 I C 3.274 179.318 176.117 -0.121 0.000 1.097 85 I CA 1.277 62.550 61.300 -0.046 0.000 1.363 85 I CB -1.397 36.610 38.000 0.012 0.000 1.051 85 I HN 0.263 nan 8.210 nan 0.000 0.413 86 A N 1.031 123.715 122.820 -0.227 0.000 1.908 86 A HA -0.113 4.205 4.320 -0.003 0.000 0.218 86 A C 2.514 179.508 177.584 -0.983 0.000 1.181 86 A CA 1.924 53.655 52.037 -0.511 0.000 0.627 86 A CB -1.319 17.382 19.000 -0.499 0.000 0.818 86 A HN 0.443 nan 8.150 nan 0.000 0.445 87 G N -1.010 107.111 108.800 -1.132 0.000 2.422 87 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.218 87 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.218 87 G C 1.760 176.406 174.900 -0.422 0.000 1.140 87 G CA 1.220 45.608 45.100 -1.186 0.000 0.775 87 G HN 0.495 nan 8.290 nan 0.000 0.545 88 S N -0.477 115.092 115.700 -0.217 0.000 2.383 88 S HA -0.092 4.376 4.470 -0.003 0.000 0.227 88 S C 1.909 176.460 174.600 -0.081 0.000 1.026 88 S CA 0.895 59.051 58.200 -0.074 0.000 0.981 88 S CB -0.384 62.820 63.200 0.006 0.000 0.818 88 S HN 0.522 nan 8.310 nan 0.000 0.472 89 Y N 2.358 122.527 120.300 -0.220 0.000 2.145 89 Y HA -0.128 4.419 4.550 -0.003 0.000 0.286 89 Y C 2.470 178.255 175.900 -0.193 0.000 1.145 89 Y CA 1.174 59.153 58.100 -0.202 0.000 1.148 89 Y CB -0.676 37.661 38.460 -0.205 0.000 0.981 89 Y HN 0.224 nan 8.280 nan 0.000 0.507 90 A N 0.137 122.912 122.820 -0.075 0.000 1.902 90 A HA -0.179 4.139 4.320 -0.003 0.000 0.217 90 A C 1.866 179.507 177.584 0.095 0.000 1.181 90 A CA 1.966 54.010 52.037 0.012 0.000 0.623 90 A CB -0.511 18.507 19.000 0.029 0.000 0.818 90 A HN 0.624 nan 8.150 nan 0.000 0.443 91 E N -0.999 119.227 120.200 0.043 0.000 2.463 91 E HA 0.072 4.420 4.350 -0.003 0.000 0.193 91 E C -0.894 175.812 176.600 0.175 0.000 1.041 91 E CA -0.147 56.319 56.400 0.110 0.000 0.879 91 E CB -0.157 29.559 29.700 0.027 0.000 0.997 91 E HN 0.750 nan 8.360 nan 0.000 0.478 92 H N -0.503 118.487 119.070 -0.134 0.000 2.827 92 H HA -0.107 4.447 4.556 -0.003 0.000 0.330 92 H C -0.799 174.435 175.328 -0.157 0.000 1.236 92 H CA -0.023 55.926 56.048 -0.164 0.000 1.165 92 H CB -1.824 27.857 29.762 -0.135 0.000 1.532 92 H HN -0.060 nan 8.280 nan 0.000 0.434 93 V N 0.359 120.260 119.914 -0.022 0.000 2.448 93 V HA 0.393 4.511 4.120 -0.003 0.000 0.295 93 V C 1.069 177.168 176.094 0.009 0.000 1.025 93 V CA -0.128 62.174 62.300 0.003 0.000 0.859 93 V CB 2.013 33.867 31.823 0.053 0.000 0.988 93 V HN 0.565 nan 8.190 nan 0.000 0.431 94 G N 3.964 112.776 108.800 0.020 0.000 2.519 94 G HA2 0.455 4.413 3.960 -0.003 0.000 0.306 94 G HA3 0.455 4.413 3.960 -0.003 0.000 0.306 94 G C -0.518 174.446 174.900 0.106 0.000 0.965 94 G CA -0.044 45.091 45.100 0.057 0.000 1.291 94 G HN 0.528 nan 8.290 nan 0.000 0.450 95 V N 4.296 124.271 119.914 0.102 0.000 2.409 95 V HA 0.278 4.396 4.120 -0.003 0.000 0.291 95 V C -0.162 176.010 176.094 0.131 0.000 1.020 95 V CA -0.943 61.426 62.300 0.116 0.000 0.848 95 V CB 1.619 33.495 31.823 0.088 0.000 0.990 95 V HN 0.616 nan 8.190 nan 0.000 0.430 96 L N 5.316 126.621 121.223 0.135 0.000 2.278 96 L HA 0.407 4.745 4.340 -0.003 0.000 0.287 96 L C 0.001 176.972 176.870 0.170 0.000 1.072 96 L CA 0.332 55.252 54.840 0.134 0.000 0.819 96 L CB 0.257 42.376 42.059 0.100 0.000 1.176 96 L HN 0.740 nan 8.230 nan 0.000 0.435 97 H N 4.853 123.949 119.070 0.043 0.000 2.690 97 H HA 0.457 5.011 4.556 -0.003 0.000 0.289 97 H C -1.189 174.075 175.328 -0.106 0.000 1.089 97 H CA -0.941 55.114 56.048 0.012 0.000 1.299 97 H CB 0.937 30.736 29.762 0.063 0.000 1.405 97 H HN 0.486 nan 8.280 nan 0.000 0.463 98 V N 6.693 126.643 119.914 0.060 0.000 2.439 98 V HA 0.164 4.282 4.120 -0.003 0.000 0.282 98 V C -0.167 175.831 176.094 -0.160 0.000 1.039 98 V CA -0.651 61.575 62.300 -0.125 0.000 0.913 98 V CB 1.472 33.280 31.823 -0.025 0.000 0.983 98 V HN 0.490 nan 8.190 nan 0.000 0.460 99 V N 3.617 123.329 119.914 -0.336 0.000 2.448 99 V HA 0.597 4.715 4.120 -0.003 0.000 0.295 99 V C 0.736 176.808 176.094 -0.037 0.000 1.025 99 V CA -0.571 61.617 62.300 -0.186 0.000 0.859 99 V CB 1.736 33.379 31.823 -0.300 0.000 0.988 99 V HN 0.953 nan 8.190 nan 0.000 0.431 100 G N 3.695 112.549 108.800 0.090 0.000 2.358 100 G HA2 0.510 4.468 3.960 -0.003 0.000 0.273 100 G HA3 0.510 4.468 3.960 -0.003 0.000 0.273 100 G C -0.227 174.773 174.900 0.166 0.000 1.215 100 G CA -0.017 45.164 45.100 0.134 0.000 0.910 100 G HN 0.963 nan 8.290 nan 0.000 0.467 101 V N 0.941 120.874 119.914 0.030 0.000 3.019 101 V HA 0.802 4.920 4.120 -0.003 0.000 0.317 101 V C -2.581 173.249 176.094 -0.441 0.000 1.094 101 V CA -3.009 59.175 62.300 -0.192 0.000 1.000 101 V CB 2.152 33.950 31.823 -0.042 0.000 1.060 101 V HN 0.462 nan 8.190 nan 0.000 0.443 102 P HA 0.152 nan 4.420 nan 0.000 0.268 102 P C 0.056 177.156 177.300 -0.332 0.000 1.208 102 P CA 0.275 62.985 63.100 -0.650 0.000 0.777 102 P CB 0.271 31.495 31.700 -0.793 0.000 0.875 103 S N 2.553 118.161 115.700 -0.154 0.000 2.566 103 S HA 0.004 4.472 4.470 -0.003 0.000 0.280 103 S C 1.508 175.983 174.600 -0.208 0.000 1.343 103 S CA -0.336 57.788 58.200 -0.127 0.000 1.036 103 S CB -0.143 63.023 63.200 -0.056 0.000 0.866 103 S HN 0.224 nan 8.310 nan 0.000 0.526 104 I N 2.264 122.739 120.570 -0.159 0.000 2.194 104 I HA -0.189 3.979 4.170 -0.003 0.000 0.246 104 I C 2.823 178.834 176.117 -0.178 0.000 1.093 104 I CA 2.078 63.278 61.300 -0.167 0.000 1.355 104 I CB -2.211 35.724 38.000 -0.109 0.000 1.046 104 I HN 0.963 nan 8.210 nan 0.000 0.413 105 S N 1.238 116.857 115.700 -0.136 0.000 2.406 105 S HA -0.027 4.441 4.470 -0.003 0.000 0.228 105 S C 2.254 176.766 174.600 -0.147 0.000 1.020 105 S CA 0.806 58.937 58.200 -0.115 0.000 0.965 105 S CB -0.526 62.631 63.200 -0.072 0.000 0.798 105 S HN 0.393 nan 8.310 nan 0.000 0.488 106 A N 1.915 124.625 122.820 -0.184 0.000 1.902 106 A HA -0.118 4.200 4.320 -0.003 0.000 0.217 106 A C 2.364 179.685 177.584 -0.438 0.000 1.181 106 A CA 1.512 53.417 52.037 -0.220 0.000 0.623 106 A CB -0.785 18.106 19.000 -0.181 0.000 0.818 106 A HN 0.654 nan 8.150 nan 0.000 0.443 107 Q N -0.635 118.758 119.800 -0.678 0.000 2.079 107 Q HA -0.062 4.276 4.340 -0.003 0.000 0.200 107 Q C 2.452 178.197 176.000 -0.426 0.000 0.974 107 Q CA 1.241 56.438 55.803 -1.010 0.000 0.840 107 Q CB -0.398 27.842 28.738 -0.831 0.000 0.898 107 Q HN 0.670 nan 8.270 nan 0.000 0.430 108 A N 1.855 124.522 122.820 -0.255 0.000 1.883 108 A HA -0.213 4.105 4.320 -0.003 0.000 0.217 108 A C 1.861 179.402 177.584 -0.073 0.000 1.186 108 A CA 1.575 53.536 52.037 -0.125 0.000 0.624 108 A CB -0.309 18.632 19.000 -0.099 0.000 0.822 108 A HN 0.182 nan 8.150 nan 0.000 0.444 109 K N -0.753 119.602 120.400 -0.075 0.000 2.486 109 K HA 0.022 4.340 4.320 -0.003 0.000 0.194 109 K C -0.140 176.478 176.600 0.029 0.000 1.033 109 K CA 0.468 56.743 56.287 -0.021 0.000 1.004 109 K CB 0.004 32.492 32.500 -0.019 0.000 0.798 109 K HN 0.569 nan 8.250 nan 0.000 0.495 110 Q N 0.839 120.668 119.800 0.048 0.000 2.451 110 Q HA -0.186 4.152 4.340 -0.003 0.000 0.305 110 Q C -0.903 175.247 176.000 0.250 0.000 1.345 110 Q CA 0.153 56.110 55.803 0.257 0.000 0.854 110 Q CB -1.824 27.039 28.738 0.208 0.000 1.162 110 Q HN 0.390 nan 8.270 nan 0.000 0.440 111 L N 0.424 121.773 121.223 0.210 0.000 2.490 111 L HA 0.024 4.362 4.340 -0.003 0.000 0.274 111 L C 1.027 178.033 176.870 0.227 0.000 1.201 111 L CA 0.077 55.022 54.840 0.176 0.000 0.869 111 L CB 0.180 42.314 42.059 0.124 0.000 1.123 111 L HN 0.340 nan 8.230 nan 0.000 0.484 112 L N 5.357 126.665 121.223 0.141 0.000 2.382 112 L HA 0.220 4.558 4.340 -0.003 0.000 0.259 112 L C -0.116 176.832 176.870 0.130 0.000 1.291 112 L CA -0.097 54.810 54.840 0.111 0.000 1.176 112 L CB -0.295 41.812 42.059 0.080 0.000 1.373 112 L HN 0.493 nan 8.230 nan 0.000 0.426 113 L N 2.874 124.190 121.223 0.155 0.000 2.421 113 L HA 0.289 4.627 4.340 -0.003 0.000 0.263 113 L C 0.632 177.583 176.870 0.135 0.000 1.122 113 L CA -0.964 53.968 54.840 0.153 0.000 0.804 113 L CB 0.724 42.884 42.059 0.170 0.000 1.150 113 L HN 0.478 nan 8.230 nan 0.000 0.457 114 H N 1.091 120.245 119.070 0.140 0.000 2.929 114 H HA -0.057 4.497 4.556 -0.003 0.000 0.358 114 H C -0.091 175.379 175.328 0.236 0.000 1.111 114 H CA 0.071 56.167 56.048 0.080 0.000 1.409 114 H CB 0.190 29.869 29.762 -0.138 0.000 1.373 114 H HN 0.720 nan 8.280 nan 0.000 0.610 115 H N -1.699 117.575 119.070 0.340 0.000 3.237 115 H HA -0.184 4.370 4.556 -0.003 0.000 0.231 115 H C 0.374 175.917 175.328 0.358 0.000 1.148 115 H CA 1.065 57.304 56.048 0.320 0.000 1.155 115 H CB -2.429 27.612 29.762 0.465 0.000 1.210 115 H HN 0.965 nan 8.280 nan 0.000 0.317 116 T N -2.709 112.088 114.554 0.405 0.000 2.948 116 T HA 0.645 4.993 4.350 -0.003 0.000 0.285 116 T C 1.535 176.364 174.700 0.215 0.000 1.019 116 T CA -0.858 61.438 62.100 0.327 0.000 1.013 116 T CB 1.588 70.487 68.868 0.052 0.000 1.117 116 T HN 0.114 nan 8.240 nan 0.000 0.533 117 L N 0.777 122.078 121.223 0.130 0.000 2.599 117 L HA 0.279 4.617 4.340 -0.003 0.000 0.230 117 L C 2.062 178.950 176.870 0.031 0.000 1.141 117 L CA 0.516 55.404 54.840 0.080 0.000 0.877 117 L CB -0.946 41.124 42.059 0.019 0.000 1.009 117 L HN 1.212 nan 8.230 nan 0.000 0.447 118 G N 1.406 110.213 108.800 0.011 0.000 2.143 118 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.249 118 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.249 118 G C 0.482 175.373 174.900 -0.015 0.000 0.981 118 G CA 0.593 45.699 45.100 0.011 0.000 0.665 118 G HN 0.608 nan 8.290 nan 0.000 0.528 119 N N -0.140 118.527 118.700 -0.054 0.000 2.187 119 N HA 0.407 5.145 4.740 -0.003 0.000 0.212 119 N C 1.571 177.042 175.510 -0.066 0.000 1.152 119 N CA 0.658 53.678 53.050 -0.050 0.000 0.872 119 N CB 0.008 38.463 38.487 -0.054 0.000 1.025 119 N HN 1.529 nan 8.380 nan 0.000 0.514 120 G N 0.271 109.002 108.800 -0.115 0.000 2.162 120 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.260 120 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.260 120 G C -0.591 174.235 174.900 -0.123 0.000 0.976 120 G CA 0.352 45.403 45.100 -0.082 0.000 0.655 120 G HN 0.615 nan 8.290 nan 0.000 0.533 121 D N -0.322 119.934 120.400 -0.240 0.000 2.380 121 D HA 0.529 5.167 4.640 -0.003 0.000 0.230 121 D C 0.822 176.958 176.300 -0.273 0.000 1.154 121 D CA -0.906 52.994 54.000 -0.166 0.000 0.859 121 D CB -0.173 40.532 40.800 -0.159 0.000 1.045 121 D HN 0.090 nan 8.370 nan 0.000 0.495 122 F N 1.257 121.216 119.950 0.015 0.000 2.765 122 F HA 0.061 4.586 4.527 -0.004 0.000 0.302 122 F C 2.352 178.234 175.800 0.137 0.000 1.111 122 F CA 0.214 58.287 58.000 0.120 0.000 1.359 122 F CB 0.364 39.358 39.000 -0.010 0.000 1.097 122 F HN 0.387 nan 8.300 nan 0.000 0.577 123 T N -4.394 110.235 114.554 0.125 0.000 3.044 123 T HA 0.008 4.356 4.350 -0.003 0.000 0.250 123 T C 1.937 176.594 174.700 -0.072 0.000 1.081 123 T CA 0.714 62.868 62.100 0.090 0.000 1.040 123 T CB -0.386 68.508 68.868 0.044 0.000 0.962 123 T HN 0.110 nan 8.240 nan 0.000 0.506 124 V N 0.832 120.565 119.914 -0.302 0.000 2.343 124 V HA -0.044 4.074 4.120 -0.003 0.000 0.247 124 V C 1.999 177.871 176.094 -0.370 0.000 1.051 124 V CA 1.759 63.799 62.300 -0.434 0.000 1.036 124 V CB -0.848 30.600 31.823 -0.625 0.000 0.654 124 V HN 0.518 nan 8.190 nan 0.000 0.451 125 F N 0.057 119.960 119.950 -0.078 0.000 2.206 125 F HA 0.011 4.536 4.527 -0.003 0.000 0.298 125 F C 2.379 178.101 175.800 -0.131 0.000 1.090 125 F CA 1.567 59.496 58.000 -0.120 0.000 1.323 125 F CB -1.426 37.440 39.000 -0.223 0.000 1.028 125 F HN 0.365 nan 8.300 nan 0.000 0.492 126 H N 0.833 119.847 119.070 -0.092 0.000 2.319 126 H HA -0.142 4.412 4.556 -0.003 0.000 0.299 126 H C 2.418 177.530 175.328 -0.360 0.000 1.092 126 H CA 1.641 57.444 56.048 -0.408 0.000 1.302 126 H CB 0.056 29.759 29.762 -0.099 0.000 1.373 126 H HN 0.135 nan 8.280 nan 0.000 0.497 127 R N -0.188 120.142 120.500 -0.283 0.000 2.091 127 R HA -0.157 4.181 4.340 -0.003 0.000 0.238 127 R C 2.685 178.861 176.300 -0.207 0.000 1.136 127 R CA 1.927 57.849 56.100 -0.296 0.000 0.959 127 R CB -0.119 30.049 30.300 -0.219 0.000 0.856 127 R HN 0.433 nan 8.270 nan 0.000 0.437 128 M N -0.436 119.082 119.600 -0.137 0.000 2.086 128 M HA -0.140 4.338 4.480 -0.003 0.000 0.261 128 M C 2.289 178.523 176.300 -0.110 0.000 1.067 128 M CA 1.506 56.757 55.300 -0.083 0.000 1.116 128 M CB -0.113 32.489 32.600 0.003 0.000 1.348 128 M HN 0.025 nan 8.290 nan 0.000 0.407 129 S N 0.400 116.003 115.700 -0.162 0.000 2.419 129 S HA -0.049 4.419 4.470 -0.003 0.000 0.233 129 S C 1.975 176.474 174.600 -0.168 0.000 1.016 129 S CA 1.094 59.196 58.200 -0.164 0.000 0.974 129 S CB -0.323 62.699 63.200 -0.297 0.000 0.786 129 S HN 0.540 nan 8.310 nan 0.000 0.492 130 A N 2.227 124.919 122.820 -0.214 0.000 2.070 130 A HA -0.104 4.214 4.320 -0.003 0.000 0.220 130 A C 1.809 179.299 177.584 -0.156 0.000 1.159 130 A CA 1.131 53.071 52.037 -0.163 0.000 0.656 130 A CB -0.449 18.426 19.000 -0.209 0.000 0.800 130 A HN 0.485 nan 8.150 nan 0.000 0.453 131 N N 0.001 118.598 118.700 -0.171 0.000 2.459 131 N HA -0.040 4.698 4.740 -0.003 0.000 0.181 131 N C 1.094 176.406 175.510 -0.330 0.000 1.046 131 N CA 1.580 54.512 53.050 -0.198 0.000 0.904 131 N CB -0.028 38.371 38.487 -0.147 0.000 0.964 131 N HN 0.814 nan 8.380 nan 0.000 0.444 132 I N -3.112 117.261 120.570 -0.328 0.000 3.621 132 I HA 0.360 4.528 4.170 -0.003 0.000 0.325 132 I C -0.610 175.313 176.117 -0.323 0.000 1.554 132 I CA -0.395 60.598 61.300 -0.511 0.000 1.053 132 I CB 0.485 38.310 38.000 -0.291 0.000 1.302 132 I HN -0.294 nan 8.210 nan 0.000 0.518 133 S N 0.786 116.373 115.700 -0.187 0.000 2.542 133 S HA 0.304 4.772 4.470 -0.003 0.000 0.293 133 S C 0.600 175.294 174.600 0.157 0.000 1.089 133 S CA -0.432 57.816 58.200 0.080 0.000 0.961 133 S CB 2.756 66.023 63.200 0.112 0.000 1.062 133 S HN 0.347 nan 8.310 nan 0.000 0.483 134 E N 1.691 122.041 120.200 0.251 0.000 2.072 134 E HA -0.034 4.314 4.350 -0.003 0.000 0.191 134 E C 0.679 177.358 176.600 0.132 0.000 0.985 134 E CA 1.447 57.969 56.400 0.204 0.000 0.801 134 E CB 0.197 29.982 29.700 0.142 0.000 0.750 134 E HN 0.567 nan 8.360 nan 0.000 0.452 135 T N -1.774 112.859 114.554 0.131 0.000 2.816 135 T HA 0.547 4.895 4.350 -0.003 0.000 0.299 135 T C -1.310 173.485 174.700 0.160 0.000 1.230 135 T CA -0.177 61.995 62.100 0.120 0.000 1.007 135 T CB 1.269 70.200 68.868 0.105 0.000 1.289 135 T HN 0.208 nan 8.240 nan 0.000 0.508 136 T N -0.514 114.147 114.554 0.180 0.000 2.883 136 T HA 0.883 5.231 4.350 -0.003 0.000 0.296 136 T C -1.138 173.688 174.700 0.210 0.000 1.117 136 T CA -0.637 61.625 62.100 0.270 0.000 1.006 136 T CB 1.646 70.767 68.868 0.421 0.000 1.191 136 T HN 1.113 nan 8.240 nan 0.000 0.508 137 A N 1.779 124.697 122.820 0.164 0.000 2.437 137 A HA 0.729 5.047 4.320 -0.003 0.000 0.293 137 A C -0.941 176.616 177.584 -0.045 0.000 1.038 137 A CA -0.796 51.279 52.037 0.065 0.000 0.708 137 A CB 1.698 20.720 19.000 0.037 0.000 1.251 137 A HN 0.939 nan 8.150 nan 0.000 0.409 138 M N 4.428 123.984 119.600 -0.073 0.000 2.036 138 M HA 0.476 4.954 4.480 -0.003 0.000 0.337 138 M C -1.150 175.123 176.300 -0.044 0.000 1.012 138 M CA -1.109 54.122 55.300 -0.115 0.000 0.962 138 M CB 0.103 32.620 32.600 -0.139 0.000 1.423 138 M HN 0.513 nan 8.290 nan 0.000 0.405 139 I N 4.881 125.416 120.570 -0.057 0.000 2.598 139 I HA 0.143 4.311 4.170 -0.003 0.000 0.284 139 I C 1.177 177.266 176.117 -0.047 0.000 1.140 139 I CA 0.502 61.773 61.300 -0.049 0.000 1.420 139 I CB -0.046 37.917 38.000 -0.061 0.000 1.387 139 I HN 0.886 nan 8.210 nan 0.000 0.553 140 T N 0.172 114.703 114.554 -0.039 0.000 2.969 140 T HA 0.149 4.497 4.350 -0.003 0.000 0.258 140 T C 0.103 174.777 174.700 -0.044 0.000 0.962 140 T CA -0.317 61.757 62.100 -0.042 0.000 0.903 140 T CB 0.375 69.226 68.868 -0.030 0.000 1.177 140 T HN 0.590 nan 8.240 nan 0.000 0.511 141 D N 0.571 120.946 120.400 -0.042 0.000 2.896 141 D HA 0.305 4.943 4.640 -0.003 0.000 0.241 141 D C 0.594 176.861 176.300 -0.055 0.000 1.188 141 D CA -0.912 53.061 54.000 -0.044 0.000 0.879 141 D CB 1.771 42.549 40.800 -0.036 0.000 1.553 141 D HN -0.042 nan 8.370 nan 0.000 0.515 142 I N 2.336 122.871 120.570 -0.059 0.000 2.567 142 I HA -0.107 4.061 4.170 -0.003 0.000 0.257 142 I C 2.147 178.215 176.117 -0.082 0.000 1.184 142 I CA 1.436 62.692 61.300 -0.074 0.000 1.451 142 I CB -0.263 37.697 38.000 -0.066 0.000 1.089 142 I HN 0.633 nan 8.210 nan 0.000 0.441 143 A N -0.591 122.191 122.820 -0.063 0.000 1.902 143 A HA -0.205 4.113 4.320 -0.003 0.000 0.217 143 A C 2.266 179.811 177.584 -0.065 0.000 1.181 143 A CA 2.311 54.312 52.037 -0.059 0.000 0.623 143 A CB -1.196 17.779 19.000 -0.041 0.000 0.818 143 A HN 0.530 nan 8.150 nan 0.000 0.443 144 T N -3.966 110.552 114.554 -0.060 0.000 3.054 144 T HA 0.536 4.884 4.350 -0.003 0.000 0.255 144 T C 1.661 176.319 174.700 -0.070 0.000 1.035 144 T CA 0.857 62.925 62.100 -0.053 0.000 0.941 144 T CB 0.220 69.070 68.868 -0.030 0.000 1.026 144 T HN 0.463 nan 8.240 nan 0.000 0.533 145 A N 3.176 125.938 122.820 -0.097 0.000 1.892 145 A HA 0.055 4.373 4.320 -0.003 0.000 0.218 145 A C 0.165 177.655 177.584 -0.156 0.000 1.188 145 A CA 1.400 53.368 52.037 -0.114 0.000 0.631 145 A CB -1.683 17.241 19.000 -0.127 0.000 0.822 145 A HN 0.452 nan 8.150 nan 0.000 0.447 146 P HA -0.175 nan 4.420 nan 0.000 0.215 146 P C 1.748 179.010 177.300 -0.063 0.000 1.157 146 P CA 2.146 65.001 63.100 -0.409 0.000 0.874 146 P CB -0.164 31.199 31.700 -0.561 0.000 0.790 147 A N -0.297 122.496 122.820 -0.044 0.000 1.933 147 A HA -0.205 4.113 4.320 -0.003 0.000 0.218 147 A C 2.212 179.813 177.584 0.028 0.000 1.175 147 A CA 1.481 53.527 52.037 0.015 0.000 0.628 147 A CB -1.005 17.996 19.000 0.003 0.000 0.814 147 A HN 0.082 nan 8.150 nan 0.000 0.444 148 E N -0.064 120.140 120.200 0.007 0.000 2.072 148 E HA -0.104 4.244 4.350 -0.003 0.000 0.191 148 E C 2.003 178.623 176.600 0.033 0.000 0.985 148 E CA 0.864 57.274 56.400 0.017 0.000 0.801 148 E CB -0.340 29.359 29.700 -0.001 0.000 0.750 148 E HN 0.720 nan 8.360 nan 0.000 0.452 149 I N 1.625 122.220 120.570 0.042 0.000 2.163 149 I HA -0.288 3.880 4.170 -0.003 0.000 0.243 149 I C 1.871 178.042 176.117 0.091 0.000 1.085 149 I CA 1.254 62.598 61.300 0.073 0.000 1.347 149 I CB -0.267 37.819 38.000 0.144 0.000 1.044 149 I HN -0.026 nan 8.210 nan 0.000 0.408 150 D N 0.388 120.861 120.400 0.122 0.000 2.123 150 D HA -0.217 4.421 4.640 -0.003 0.000 0.196 150 D C 2.174 178.518 176.300 0.074 0.000 0.992 150 D CA 1.134 55.192 54.000 0.096 0.000 0.833 150 D CB -0.343 40.523 40.800 0.110 0.000 0.954 150 D HN 0.241 nan 8.370 nan 0.000 0.455 151 R N 0.212 120.753 120.500 0.069 0.000 2.073 151 R HA -0.120 4.218 4.340 -0.003 0.000 0.234 151 R C 2.186 178.530 176.300 0.074 0.000 1.134 151 R CA 1.502 57.642 56.100 0.067 0.000 0.952 151 R CB -0.511 29.824 30.300 0.059 0.000 0.850 151 R HN 0.184 nan 8.270 nan 0.000 0.433 152 C N 0.366 119.707 119.300 0.068 0.000 2.432 152 C HA -0.066 4.392 4.460 -0.003 0.000 0.277 152 C C 2.590 177.630 174.990 0.082 0.000 1.249 152 C CA 0.581 59.642 59.018 0.073 0.000 1.725 152 C CB -0.789 26.984 27.740 0.055 0.000 2.028 152 C HN 0.533 nan 8.230 nan 0.000 0.477 153 I N 0.388 121.001 120.570 0.072 0.000 2.202 153 I HA -0.204 3.964 4.170 -0.003 0.000 0.242 153 I C 2.855 179.039 176.117 0.111 0.000 1.091 153 I CA 1.496 62.842 61.300 0.077 0.000 1.368 153 I CB -0.639 37.385 38.000 0.040 0.000 1.058 153 I HN 0.344 nan 8.210 nan 0.000 0.410 154 R N 0.769 121.330 120.500 0.102 0.000 2.094 154 R HA -0.202 4.136 4.340 -0.003 0.000 0.239 154 R C 2.240 178.631 176.300 0.152 0.000 1.137 154 R CA 2.470 58.648 56.100 0.131 0.000 0.943 154 R CB -0.456 29.907 30.300 0.104 0.000 0.850 154 R HN 0.255 nan 8.270 nan 0.000 0.433 155 T N 0.122 114.748 114.554 0.120 0.000 2.746 155 T HA -0.107 4.241 4.350 -0.003 0.000 0.267 155 T C 1.743 176.510 174.700 0.113 0.000 1.039 155 T CA 1.840 64.006 62.100 0.109 0.000 1.142 155 T CB -0.376 68.550 68.868 0.097 0.000 0.866 155 T HN 0.424 nan 8.240 nan 0.000 0.444 156 T N 0.950 115.580 114.554 0.127 0.000 2.652 156 T HA -0.143 4.205 4.350 -0.003 0.000 0.267 156 T C 1.628 176.410 174.700 0.137 0.000 1.039 156 T CA 1.455 63.631 62.100 0.128 0.000 1.153 156 T CB -0.507 68.445 68.868 0.140 0.000 0.863 156 T HN 0.453 nan 8.240 nan 0.000 0.428 157 Y N 2.036 122.371 120.300 0.059 0.000 2.184 157 Y HA -0.100 4.448 4.550 -0.003 0.000 0.290 157 Y C 2.475 178.412 175.900 0.061 0.000 1.129 157 Y CA 1.140 59.273 58.100 0.054 0.000 1.144 157 Y CB -0.503 37.986 38.460 0.049 0.000 0.995 157 Y HN 0.096 nan 8.280 nan 0.000 0.513 158 V N -2.009 117.931 119.914 0.043 0.000 2.548 158 V HA -0.111 4.007 4.120 -0.003 0.000 0.249 158 V C 1.926 178.024 176.094 0.005 0.000 1.055 158 V CA 2.261 64.554 62.300 -0.011 0.000 1.065 158 V CB -1.439 30.447 31.823 0.105 0.000 0.681 158 V HN 0.571 nan 8.190 nan 0.000 0.462 159 T N -4.254 110.322 114.554 0.037 0.000 3.057 159 T HA 0.058 4.406 4.350 -0.003 0.000 0.254 159 T C 1.011 175.757 174.700 0.077 0.000 1.094 159 T CA 0.425 62.572 62.100 0.080 0.000 1.088 159 T CB -0.272 68.628 68.868 0.053 0.000 0.934 159 T HN 0.471 nan 8.240 nan 0.000 0.497 160 Q N 1.309 121.090 119.800 -0.033 0.000 2.452 160 Q HA -0.134 4.204 4.340 -0.003 0.000 0.318 160 Q C -0.703 175.240 176.000 -0.096 0.000 1.386 160 Q CA 0.793 56.536 55.803 -0.100 0.000 0.872 160 Q CB -1.025 27.555 28.738 -0.264 0.000 1.151 160 Q HN 0.659 nan 8.270 nan 0.000 0.417 161 R N -0.705 119.759 120.500 -0.060 0.000 2.808 161 R HA 0.581 4.919 4.340 -0.003 0.000 0.272 161 R C -2.564 173.765 176.300 0.048 0.000 0.995 161 R CA -2.121 53.928 56.100 -0.084 0.000 0.917 161 R CB 1.204 31.412 30.300 -0.153 0.000 1.217 161 R HN -0.122 nan 8.270 nan 0.000 0.471 162 P HA 0.159 nan 4.420 nan 0.000 0.269 162 P C -0.620 176.786 177.300 0.176 0.000 1.215 162 P CA -0.272 62.916 63.100 0.147 0.000 0.780 162 P CB 0.632 32.427 31.700 0.159 0.000 0.898 163 V N 2.453 122.475 119.914 0.179 0.000 2.789 163 V HA 0.315 4.433 4.120 -0.003 0.000 0.311 163 V C -1.062 175.166 176.094 0.223 0.000 1.073 163 V CA -0.666 61.746 62.300 0.186 0.000 0.921 163 V CB 1.966 33.874 31.823 0.140 0.000 1.009 163 V HN 0.407 nan 8.190 nan 0.000 0.426 164 Y N 4.957 125.309 120.300 0.087 0.000 2.328 164 Y HA 0.743 5.291 4.550 -0.003 0.000 0.337 164 Y C -0.806 175.085 175.900 -0.015 0.000 1.008 164 Y CA -0.701 57.422 58.100 0.038 0.000 1.129 164 Y CB 1.588 40.081 38.460 0.056 0.000 1.185 164 Y HN 0.563 nan 8.280 nan 0.000 0.476 165 L N 6.844 127.829 121.223 -0.397 0.000 2.377 165 L HA 0.695 5.033 4.340 -0.003 0.000 0.270 165 L C -0.469 176.118 176.870 -0.472 0.000 0.991 165 L CA -0.284 54.380 54.840 -0.294 0.000 0.851 165 L CB 1.260 43.233 42.059 -0.143 0.000 1.218 165 L HN 0.750 nan 8.230 nan 0.000 0.420 166 G N 5.691 114.263 108.800 -0.380 0.000 2.338 166 G HA2 0.569 4.527 3.960 -0.003 0.000 0.298 166 G HA3 0.569 4.527 3.960 -0.003 0.000 0.298 166 G C -1.038 173.777 174.900 -0.141 0.000 1.140 166 G CA -0.464 44.477 45.100 -0.265 0.000 0.860 166 G HN 0.571 nan 8.290 nan 0.000 0.470 167 L N 4.128 125.289 121.223 -0.105 0.000 2.388 167 L HA 0.284 4.622 4.340 -0.003 0.000 0.267 167 L C -2.360 174.483 176.870 -0.046 0.000 0.995 167 L CA -1.935 52.863 54.840 -0.071 0.000 0.864 167 L CB 2.643 44.663 42.059 -0.066 0.000 1.216 167 L HN 0.309 nan 8.230 nan 0.000 0.430 168 P HA -0.006 nan 4.420 nan 0.000 0.265 168 P C 0.557 177.842 177.300 -0.026 0.000 1.193 168 P CA 0.133 63.191 63.100 -0.070 0.000 0.765 168 P CB 1.151 32.796 31.700 -0.093 0.000 0.823 169 A N 4.718 127.544 122.820 0.011 0.000 1.940 169 A HA -0.247 4.071 4.320 -0.003 0.000 0.219 169 A C 1.915 179.513 177.584 0.024 0.000 1.176 169 A CA 2.009 54.081 52.037 0.057 0.000 0.631 169 A CB -1.225 17.858 19.000 0.138 0.000 0.814 169 A HN 0.718 nan 8.150 nan 0.000 0.446 170 N N 0.568 119.268 118.700 -0.000 0.000 2.188 170 N HA -0.109 4.629 4.740 -0.003 0.000 0.184 170 N C 1.614 177.113 175.510 -0.017 0.000 1.018 170 N CA 1.639 54.683 53.050 -0.010 0.000 0.858 170 N CB -0.615 37.857 38.487 -0.025 0.000 0.989 170 N HN 0.517 nan 8.380 nan 0.000 0.426 171 L N 1.400 122.607 121.223 -0.027 0.000 2.217 171 L HA -0.025 4.313 4.340 -0.003 0.000 0.211 171 L C 2.559 179.412 176.870 -0.028 0.000 1.107 171 L CA 0.619 55.438 54.840 -0.035 0.000 0.783 171 L CB -0.431 41.599 42.059 -0.048 0.000 0.919 171 L HN 0.086 nan 8.230 nan 0.000 0.442 172 V N -3.661 116.244 119.914 -0.015 0.000 2.867 172 V HA -0.180 3.938 4.120 -0.003 0.000 0.260 172 V C 1.354 177.452 176.094 0.007 0.000 1.099 172 V CA 1.736 64.033 62.300 -0.005 0.000 1.122 172 V CB -0.490 31.340 31.823 0.012 0.000 0.708 172 V HN 0.366 nan 8.190 nan 0.000 0.490 173 D N 0.137 120.539 120.400 0.004 0.000 2.369 173 D HA 0.312 4.950 4.640 -0.003 0.000 0.211 173 D C 0.682 176.982 176.300 -0.001 0.000 1.077 173 D CA 0.083 54.088 54.000 0.008 0.000 0.842 173 D CB 0.438 41.243 40.800 0.009 0.000 0.947 173 D HN 0.445 nan 8.370 nan 0.000 0.509 174 L N 1.197 122.412 121.223 -0.013 0.000 2.375 174 L HA 0.199 4.537 4.340 -0.003 0.000 0.271 174 L C 0.718 177.574 176.870 -0.024 0.000 1.107 174 L CA -0.563 54.265 54.840 -0.021 0.000 0.806 174 L CB 0.668 42.708 42.059 -0.032 0.000 1.146 174 L HN -0.249 nan 8.230 nan 0.000 0.447 175 N N 1.161 119.848 118.700 -0.022 0.000 2.530 175 N HA 0.428 5.166 4.740 -0.003 0.000 0.277 175 N C -0.586 174.898 175.510 -0.042 0.000 1.168 175 N CA -0.212 52.826 53.050 -0.020 0.000 0.979 175 N CB 1.930 40.411 38.487 -0.009 0.000 1.141 175 N HN 0.391 nan 8.380 nan 0.000 0.459 176 V N -0.724 119.161 119.914 -0.047 0.000 3.102 176 V HA 0.708 4.826 4.120 -0.003 0.000 0.312 176 V C -2.755 173.319 176.094 -0.033 0.000 1.135 176 V CA -2.578 59.673 62.300 -0.082 0.000 1.022 176 V CB 2.053 33.753 31.823 -0.204 0.000 1.056 176 V HN 0.388 nan 8.190 nan 0.000 0.436 177 P HA 0.319 nan 4.420 nan 0.000 0.270 177 P C 0.624 177.956 177.300 0.054 0.000 1.242 177 P CA 0.355 63.460 63.100 0.008 0.000 0.768 177 P CB 1.128 32.828 31.700 0.001 0.000 0.820 178 A N 4.662 127.521 122.820 0.064 0.000 2.070 178 A HA -0.208 4.110 4.320 -0.003 0.000 0.220 178 A C 2.037 179.671 177.584 0.084 0.000 1.159 178 A CA 1.401 53.493 52.037 0.091 0.000 0.656 178 A CB -0.861 18.177 19.000 0.062 0.000 0.800 178 A HN 0.482 nan 8.150 nan 0.000 0.453 179 K N -0.126 120.312 120.400 0.063 0.000 2.211 179 K HA 0.004 4.322 4.320 -0.003 0.000 0.203 179 K C 1.563 178.203 176.600 0.067 0.000 1.050 179 K CA 0.804 57.121 56.287 0.051 0.000 0.945 179 K CB -0.321 32.200 32.500 0.034 0.000 0.732 179 K HN 0.508 nan 8.250 nan 0.000 0.451 180 L N 0.821 122.105 121.223 0.102 0.000 2.187 180 L HA -0.200 4.138 4.340 -0.003 0.000 0.213 180 L C 2.008 178.962 176.870 0.140 0.000 1.100 180 L CA 0.935 55.858 54.840 0.139 0.000 0.765 180 L CB -0.345 41.833 42.059 0.199 0.000 0.904 180 L HN 0.230 nan 8.230 nan 0.000 0.437 181 L N -0.803 120.488 121.223 0.113 0.000 2.376 181 L HA -0.136 4.202 4.340 -0.003 0.000 0.219 181 L C 2.391 179.258 176.870 -0.004 0.000 1.133 181 L CA 0.375 55.215 54.840 0.001 0.000 0.816 181 L CB -0.331 41.702 42.059 -0.044 0.000 0.933 181 L HN 0.325 nan 8.230 nan 0.000 0.449 182 Q N -0.600 119.211 119.800 0.020 0.000 2.435 182 Q HA 0.048 4.386 4.340 -0.003 0.000 0.207 182 Q C 0.413 176.419 176.000 0.011 0.000 0.956 182 Q CA 0.557 56.367 55.803 0.011 0.000 0.917 182 Q CB 0.012 28.760 28.738 0.016 0.000 0.997 182 Q HN 0.304 nan 8.270 nan 0.000 0.497 183 T N 3.289 117.854 114.554 0.019 0.000 2.756 183 T HA 0.389 4.737 4.350 -0.003 0.000 0.290 183 T C -2.410 172.296 174.700 0.011 0.000 0.985 183 T CA -1.408 60.703 62.100 0.018 0.000 0.955 183 T CB 1.671 70.556 68.868 0.028 0.000 0.930 183 T HN -0.044 nan 8.240 nan 0.000 0.451 184 P HA 0.241 nan 4.420 nan 0.000 0.272 184 P C -0.076 177.224 177.300 0.001 0.000 1.230 184 P CA -0.579 62.514 63.100 -0.011 0.000 0.788 184 P CB 0.458 32.150 31.700 -0.013 0.000 0.949 185 I N 1.420 121.985 120.570 -0.009 0.000 2.618 185 I HA -0.010 4.158 4.170 -0.003 0.000 0.284 185 I C 1.010 177.137 176.117 0.018 0.000 1.146 185 I CA 0.169 61.475 61.300 0.010 0.000 1.425 185 I CB 0.026 38.028 38.000 0.002 0.000 1.383 185 I HN 0.285 nan 8.210 nan 0.000 0.562 186 D N 7.732 128.155 120.400 0.038 0.000 2.358 186 D HA 0.062 4.700 4.640 -0.003 0.000 0.258 186 D C 0.363 176.708 176.300 0.075 0.000 1.223 186 D CA -0.021 54.010 54.000 0.052 0.000 0.886 186 D CB 0.968 41.802 40.800 0.057 0.000 1.120 186 D HN 0.336 nan 8.370 nan 0.000 0.482 187 M N 1.766 121.415 119.600 0.082 0.000 2.356 187 M HA 0.019 4.497 4.480 -0.003 0.000 0.262 187 M C 0.530 176.937 176.300 0.179 0.000 1.097 187 M CA -0.137 55.249 55.300 0.143 0.000 0.991 187 M CB -0.750 31.906 32.600 0.092 0.000 1.450 187 M HN 0.267 nan 8.290 nan 0.000 0.495 188 S N 1.023 116.808 115.700 0.141 0.000 2.548 188 S HA 0.543 5.011 4.470 -0.003 0.000 0.277 188 S C 0.155 174.862 174.600 0.178 0.000 1.315 188 S CA -0.648 57.649 58.200 0.162 0.000 1.050 188 S CB 1.076 64.361 63.200 0.141 0.000 0.918 188 S HN 0.352 nan 8.310 nan 0.000 0.497 189 L N 2.505 123.861 121.223 0.221 0.000 2.439 189 L HA 0.266 4.604 4.340 -0.003 0.000 0.269 189 L C 0.799 177.850 176.870 0.302 0.000 1.179 189 L CA -0.633 54.355 54.840 0.248 0.000 0.828 189 L CB 0.290 42.480 42.059 0.217 0.000 1.106 189 L HN 0.587 nan 8.230 nan 0.000 0.467 190 K N 2.360 122.896 120.400 0.227 0.000 2.326 190 K HA 0.271 4.589 4.320 -0.003 0.000 0.275 190 K C -2.234 174.451 176.600 0.142 0.000 1.018 190 K CA -1.772 54.604 56.287 0.148 0.000 0.962 190 K CB 0.098 32.660 32.500 0.104 0.000 0.953 190 K HN 0.223 nan 8.250 nan 0.000 0.475 191 P HA 0.023 nan 4.420 nan 0.000 0.268 191 P C -0.211 177.035 177.300 -0.089 0.000 1.208 191 P CA -0.073 62.852 63.100 -0.291 0.000 0.777 191 P CB 0.421 31.968 31.700 -0.255 0.000 0.875 192 N N 1.183 119.831 118.700 -0.086 0.000 2.482 192 N HA 0.013 4.751 4.740 -0.003 0.000 0.260 192 N C -0.096 175.414 175.510 -0.001 0.000 1.236 192 N CA -0.000 53.071 53.050 0.035 0.000 0.938 192 N CB -0.146 38.393 38.487 0.085 0.000 1.128 192 N HN 0.491 nan 8.380 nan 0.000 0.448 193 D N 0.144 120.562 120.400 0.031 0.000 2.531 193 D HA 0.053 4.691 4.640 -0.003 0.000 0.239 193 D C 0.856 177.163 176.300 0.012 0.000 1.144 193 D CA -0.003 54.011 54.000 0.024 0.000 0.869 193 D CB 0.607 41.434 40.800 0.045 0.000 1.160 193 D HN 0.499 nan 8.370 nan 0.000 0.484 194 A N 4.063 126.881 122.820 -0.003 0.000 1.873 194 A HA -0.181 4.137 4.320 -0.003 0.000 0.215 194 A C 1.926 179.510 177.584 -0.000 0.000 1.186 194 A CA 1.403 53.434 52.037 -0.011 0.000 0.616 194 A CB -0.468 18.521 19.000 -0.017 0.000 0.823 194 A HN 0.794 nan 8.150 nan 0.000 0.442 195 E N -0.790 119.418 120.200 0.012 0.000 2.072 195 E HA -0.114 4.234 4.350 -0.003 0.000 0.191 195 E C 2.301 178.919 176.600 0.031 0.000 0.985 195 E CA 1.091 57.503 56.400 0.020 0.000 0.801 195 E CB -0.150 29.566 29.700 0.027 0.000 0.750 195 E HN 0.555 nan 8.360 nan 0.000 0.452 196 S N 0.497 116.228 115.700 0.051 0.000 2.355 196 S HA -0.218 4.250 4.470 -0.003 0.000 0.222 196 S C 1.979 176.570 174.600 -0.015 0.000 1.031 196 S CA 1.327 59.577 58.200 0.082 0.000 0.993 196 S CB -0.103 63.182 63.200 0.142 0.000 0.859 196 S HN 0.257 nan 8.310 nan 0.000 0.453 197 E N 0.637 120.829 120.200 -0.013 0.000 2.085 197 E HA -0.212 4.136 4.350 -0.003 0.000 0.194 197 E C 2.181 178.740 176.600 -0.067 0.000 0.994 197 E CA 1.172 57.547 56.400 -0.043 0.000 0.801 197 E CB -0.179 29.519 29.700 -0.003 0.000 0.743 197 E HN 0.456 nan 8.360 nan 0.000 0.453 198 K N 0.704 121.080 120.400 -0.041 0.000 2.057 198 K HA -0.237 4.081 4.320 -0.003 0.000 0.207 198 K C 2.160 178.725 176.600 -0.058 0.000 1.049 198 K CA 1.705 57.969 56.287 -0.037 0.000 0.931 198 K CB -0.110 32.380 32.500 -0.017 0.000 0.714 198 K HN 0.127 nan 8.250 nan 0.000 0.440 199 E N 0.150 120.312 120.200 -0.062 0.000 2.077 199 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 199 E C 1.886 178.367 176.600 -0.197 0.000 0.989 199 E CA 1.339 57.697 56.400 -0.071 0.000 0.800 199 E CB 0.092 29.804 29.700 0.020 0.000 0.746 199 E HN 0.129 nan 8.360 nan 0.000 0.452 200 V N 1.262 120.954 119.914 -0.370 0.000 2.255 200 V HA -0.296 3.822 4.120 -0.003 0.000 0.247 200 V C 2.426 178.367 176.094 -0.256 0.000 1.051 200 V CA 1.965 63.961 62.300 -0.507 0.000 1.018 200 V CB -0.430 31.043 31.823 -0.583 0.000 0.641 200 V HN 0.345 nan 8.190 nan 0.000 0.445 201 I N -0.010 120.469 120.570 -0.152 0.000 2.179 201 I HA -0.237 3.931 4.170 -0.003 0.000 0.242 201 I C 2.313 178.397 176.117 -0.055 0.000 1.088 201 I CA 1.680 62.937 61.300 -0.072 0.000 1.357 201 I CB -0.541 37.440 38.000 -0.031 0.000 1.051 201 I HN 0.315 nan 8.210 nan 0.000 0.409 202 D N 0.041 120.408 120.400 -0.055 0.000 2.123 202 D HA -0.206 4.432 4.640 -0.003 0.000 0.196 202 D C 2.201 178.482 176.300 -0.032 0.000 0.992 202 D CA 1.874 55.855 54.000 -0.032 0.000 0.833 202 D CB -0.476 40.310 40.800 -0.023 0.000 0.954 202 D HN 0.253 nan 8.370 nan 0.000 0.455 203 T N -0.086 114.435 114.554 -0.056 0.000 2.777 203 T HA -0.071 4.277 4.350 -0.003 0.000 0.266 203 T C 2.186 176.861 174.700 -0.040 0.000 1.040 203 T CA 0.654 62.729 62.100 -0.042 0.000 1.141 203 T CB -0.258 68.579 68.868 -0.051 0.000 0.868 203 T HN 0.065 nan 8.240 nan 0.000 0.444 204 I N 0.675 121.207 120.570 -0.063 0.000 2.179 204 I HA -0.129 4.039 4.170 -0.003 0.000 0.242 204 I C 2.436 178.558 176.117 0.009 0.000 1.088 204 I CA 1.185 62.465 61.300 -0.034 0.000 1.357 204 I CB -0.356 37.622 38.000 -0.038 0.000 1.051 204 I HN 0.270 nan 8.210 nan 0.000 0.409 205 L N 0.275 121.503 121.223 0.009 0.000 2.042 205 L HA -0.204 4.134 4.340 -0.003 0.000 0.210 205 L C 2.645 179.529 176.870 0.024 0.000 1.076 205 L CA 1.384 56.238 54.840 0.023 0.000 0.749 205 L CB -0.765 41.303 42.059 0.015 0.000 0.893 205 L HN 0.231 nan 8.230 nan 0.000 0.432 206 V N -2.692 117.229 119.914 0.011 0.000 2.515 206 V HA -0.231 3.887 4.120 -0.003 0.000 0.250 206 V C 2.273 178.374 176.094 0.011 0.000 1.058 206 V CA 1.284 63.591 62.300 0.012 0.000 1.064 206 V CB -0.781 31.046 31.823 0.007 0.000 0.675 206 V HN 0.329 nan 8.190 nan 0.000 0.461 207 L N 0.309 121.535 121.223 0.005 0.000 2.017 207 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 207 L C 2.490 179.360 176.870 -0.001 0.000 1.073 207 L CA 2.266 57.103 54.840 -0.005 0.000 0.745 207 L CB -0.781 41.268 42.059 -0.016 0.000 0.894 207 L HN 0.331 nan 8.230 nan 0.000 0.432 208 D N 0.160 120.578 120.400 0.030 0.000 2.126 208 D HA -0.232 4.406 4.640 -0.003 0.000 0.190 208 D C 2.179 178.519 176.300 0.067 0.000 1.001 208 D CA 1.503 55.546 54.000 0.072 0.000 0.841 208 D CB 0.096 40.965 40.800 0.114 0.000 0.949 208 D HN 0.145 nan 8.370 nan 0.000 0.446 209 K N -0.198 120.237 120.400 0.058 0.000 2.152 209 K HA -0.172 4.146 4.320 -0.003 0.000 0.206 209 K C 1.465 178.090 176.600 0.040 0.000 1.048 209 K CA 1.440 57.761 56.287 0.056 0.000 0.933 209 K CB -0.056 32.469 32.500 0.041 0.000 0.721 209 K HN 0.207 nan 8.250 nan 0.000 0.447 210 D N -0.124 120.287 120.400 0.018 0.000 2.289 210 D HA 0.047 4.685 4.640 -0.003 0.000 0.207 210 D C -0.121 176.173 176.300 -0.010 0.000 0.966 210 D CA 0.131 54.135 54.000 0.006 0.000 0.868 210 D CB 0.263 41.061 40.800 -0.003 0.000 0.943 210 D HN 0.195 nan 8.370 nan 0.000 0.514 211 A N 0.571 123.369 122.820 -0.038 0.000 2.450 211 A HA 0.144 4.462 4.320 -0.003 0.000 0.255 211 A C 1.101 178.653 177.584 -0.053 0.000 1.096 211 A CA -0.048 51.934 52.037 -0.092 0.000 0.778 211 A CB 0.545 19.421 19.000 -0.207 0.000 1.031 211 A HN -0.038 nan 8.150 nan 0.000 0.494 212 K N 0.978 121.359 120.400 -0.031 0.000 2.308 212 K HA 0.035 4.353 4.320 -0.003 0.000 0.197 212 K C 0.079 176.723 176.600 0.074 0.000 1.049 212 K CA 0.571 56.885 56.287 0.045 0.000 0.991 212 K CB 0.280 32.792 32.500 0.020 0.000 0.836 212 K HN 0.699 nan 8.250 nan 0.000 0.500 213 N N 1.249 119.922 118.700 -0.044 0.000 2.703 213 N HA 0.138 4.876 4.740 -0.003 0.000 0.283 213 N C -2.934 172.436 175.510 -0.233 0.000 1.851 213 N CA -1.822 51.194 53.050 -0.056 0.000 0.826 213 N CB 0.917 39.386 38.487 -0.030 0.000 1.239 213 N HN -0.118 nan 8.380 nan 0.000 0.495 214 P HA 0.207 nan 4.420 nan 0.000 0.278 214 P C -0.512 176.480 177.300 -0.513 0.000 1.238 214 P CA -0.339 62.361 63.100 -0.667 0.000 0.794 214 P CB 1.575 32.480 31.700 -1.325 0.000 0.955 215 V N 0.420 120.167 119.914 -0.279 0.000 2.962 215 V HA 0.623 4.741 4.120 -0.003 0.000 0.313 215 V C -0.541 175.556 176.094 0.004 0.000 1.099 215 V CA -1.158 61.106 62.300 -0.060 0.000 0.971 215 V CB 1.972 33.801 31.823 0.010 0.000 1.028 215 V HN 0.302 nan 8.190 nan 0.000 0.430 216 I N 3.601 124.234 120.570 0.104 0.000 2.377 216 I HA 0.551 4.719 4.170 -0.003 0.000 0.293 216 I C -0.945 175.238 176.117 0.110 0.000 0.987 216 I CA -0.645 60.701 61.300 0.076 0.000 1.185 216 I CB 1.797 39.822 38.000 0.043 0.000 1.341 216 I HN 0.559 nan 8.210 nan 0.000 0.455 217 L N 6.992 128.256 121.223 0.068 0.000 2.372 217 L HA 0.693 5.031 4.340 -0.003 0.000 0.273 217 L C -0.300 176.621 176.870 0.085 0.000 0.989 217 L CA -0.278 54.625 54.840 0.104 0.000 0.841 217 L CB 1.248 43.350 42.059 0.071 0.000 1.225 217 L HN 0.649 nan 8.230 nan 0.000 0.414 218 A N 3.547 126.418 122.820 0.085 0.000 2.289 218 A HA 0.656 4.974 4.320 -0.003 0.000 0.298 218 A C -0.563 177.063 177.584 0.070 0.000 1.208 218 A CA -0.380 51.682 52.037 0.042 0.000 0.845 218 A CB 0.408 19.415 19.000 0.012 0.000 1.125 218 A HN 0.725 nan 8.150 nan 0.000 0.517 219 D N 1.236 121.668 120.400 0.053 0.000 2.689 219 D HA 0.634 5.272 4.640 -0.003 0.000 0.255 219 D C 1.437 177.751 176.300 0.024 0.000 1.113 219 D CA 0.226 54.267 54.000 0.067 0.000 1.115 219 D CB 1.743 42.609 40.800 0.110 0.000 1.334 219 D HN 0.402 nan 8.370 nan 0.000 0.621 220 A N -0.180 122.652 122.820 0.021 0.000 1.903 220 A HA -0.218 4.100 4.320 -0.003 0.000 0.219 220 A C 2.255 179.824 177.584 -0.025 0.000 1.191 220 A CA 2.108 54.139 52.037 -0.009 0.000 0.638 220 A CB -1.072 17.919 19.000 -0.015 0.000 0.823 220 A HN 0.633 nan 8.150 nan 0.000 0.451 221 C N -1.817 117.476 119.300 -0.011 0.000 2.500 221 C HA 0.005 4.463 4.460 -0.003 0.000 0.273 221 C C 2.763 177.774 174.990 0.034 0.000 1.428 221 C CA -0.107 58.930 59.018 0.032 0.000 1.766 221 C CB -2.199 25.595 27.740 0.089 0.000 1.817 221 C HN 0.804 nan 8.230 nan 0.000 0.543 222 C N 0.581 119.875 119.300 -0.010 0.000 2.413 222 C HA -0.128 4.330 4.460 -0.003 0.000 0.276 222 C C 3.169 178.139 174.990 -0.034 0.000 1.236 222 C CA 2.195 61.191 59.018 -0.037 0.000 1.735 222 C CB -1.270 26.437 27.740 -0.054 0.000 2.031 222 C HN 0.648 nan 8.230 nan 0.000 0.474 223 S N -0.404 115.272 115.700 -0.040 0.000 2.362 223 S HA -0.024 4.444 4.470 -0.003 0.000 0.221 223 S C 2.185 176.772 174.600 -0.021 0.000 1.032 223 S CA 0.747 58.923 58.200 -0.040 0.000 0.973 223 S CB -0.405 62.742 63.200 -0.088 0.000 0.849 223 S HN 0.645 nan 8.310 nan 0.000 0.465 224 R N 0.522 120.989 120.500 -0.056 0.000 2.115 224 R HA 0.061 4.399 4.340 -0.003 0.000 0.230 224 R C 0.840 176.937 176.300 -0.338 0.000 1.111 224 R CA 0.995 56.999 56.100 -0.161 0.000 0.976 224 R CB -0.768 29.416 30.300 -0.193 0.000 0.870 224 R HN 0.592 nan 8.270 nan 0.000 0.445 225 H N 0.092 119.141 119.070 -0.036 0.000 2.488 225 H HA 0.065 4.619 4.556 -0.003 0.000 0.294 225 H C -0.404 174.877 175.328 -0.077 0.000 1.088 225 H CA -0.421 55.592 56.048 -0.058 0.000 1.086 225 H CB 0.046 29.784 29.762 -0.039 0.000 1.569 225 H HN 0.092 nan 8.280 nan 0.000 0.548 226 D N 0.982 121.378 120.400 -0.007 0.000 2.699 226 D HA -0.163 4.475 4.640 -0.003 0.000 0.239 226 D C 0.466 176.748 176.300 -0.029 0.000 1.136 226 D CA 0.801 54.791 54.000 -0.017 0.000 0.668 226 D CB -1.283 39.499 40.800 -0.030 0.000 1.060 226 D HN 0.321 nan 8.370 nan 0.000 0.429 227 V N -2.447 117.444 119.914 -0.039 0.000 3.085 227 V HA 0.333 4.451 4.120 -0.003 0.000 0.345 227 V C 1.799 177.844 176.094 -0.081 0.000 1.397 227 V CA 0.011 62.267 62.300 -0.072 0.000 1.165 227 V CB 0.406 32.168 31.823 -0.102 0.000 1.153 227 V HN 0.128 nan 8.190 nan 0.000 0.495 228 K N 1.623 121.989 120.400 -0.057 0.000 2.057 228 K HA 0.027 4.345 4.320 -0.003 0.000 0.207 228 K C 2.338 178.900 176.600 -0.065 0.000 1.049 228 K CA 1.797 58.047 56.287 -0.061 0.000 0.931 228 K CB -0.248 32.228 32.500 -0.039 0.000 0.714 228 K HN 0.617 nan 8.250 nan 0.000 0.440 229 A N 1.467 124.257 122.820 -0.049 0.000 1.898 229 A HA -0.193 4.125 4.320 -0.003 0.000 0.216 229 A C 1.898 179.442 177.584 -0.067 0.000 1.181 229 A CA 1.603 53.612 52.037 -0.046 0.000 0.620 229 A CB -0.367 18.616 19.000 -0.028 0.000 0.819 229 A HN 0.197 nan 8.150 nan 0.000 0.442 230 E N -0.983 119.169 120.200 -0.080 0.000 2.077 230 E HA -0.119 4.229 4.350 -0.003 0.000 0.193 230 E C 2.114 178.630 176.600 -0.141 0.000 0.989 230 E CA 1.562 57.900 56.400 -0.104 0.000 0.800 230 E CB -0.578 29.052 29.700 -0.115 0.000 0.746 230 E HN 0.576 nan 8.360 nan 0.000 0.452 231 T N 0.010 114.471 114.554 -0.155 0.000 2.821 231 T HA -0.178 4.170 4.350 -0.003 0.000 0.267 231 T C 1.811 176.414 174.700 -0.162 0.000 1.046 231 T CA 1.552 63.544 62.100 -0.181 0.000 1.139 231 T CB -0.123 68.644 68.868 -0.169 0.000 0.871 231 T HN 0.071 nan 8.240 nan 0.000 0.454 232 K N 0.284 120.605 120.400 -0.131 0.000 2.032 232 K HA -0.132 4.186 4.320 -0.003 0.000 0.209 232 K C 2.335 178.860 176.600 -0.124 0.000 1.048 232 K CA 1.437 57.648 56.287 -0.127 0.000 0.927 232 K CB -0.107 32.344 32.500 -0.081 0.000 0.712 232 K HN 0.317 nan 8.250 nan 0.000 0.441 233 K N 0.512 120.849 120.400 -0.104 0.000 2.097 233 K HA -0.150 4.168 4.320 -0.003 0.000 0.206 233 K C 2.158 178.681 176.600 -0.129 0.000 1.049 233 K CA 1.087 57.318 56.287 -0.094 0.000 0.933 233 K CB -0.205 32.250 32.500 -0.075 0.000 0.717 233 K HN 0.093 nan 8.250 nan 0.000 0.442 234 L N 1.707 122.834 121.223 -0.159 0.000 2.012 234 L HA -0.188 4.150 4.340 -0.003 0.000 0.210 234 L C 1.939 178.664 176.870 -0.240 0.000 1.073 234 L CA 1.613 56.333 54.840 -0.200 0.000 0.748 234 L CB -0.255 41.673 42.059 -0.219 0.000 0.891 234 L HN 0.131 nan 8.230 nan 0.000 0.431 235 I N -0.556 119.879 120.570 -0.226 0.000 2.179 235 I HA -0.286 3.882 4.170 -0.003 0.000 0.242 235 I C 2.101 178.095 176.117 -0.204 0.000 1.088 235 I CA 1.407 62.555 61.300 -0.254 0.000 1.357 235 I CB -0.574 37.215 38.000 -0.351 0.000 1.051 235 I HN 0.291 nan 8.210 nan 0.000 0.409 236 D N 0.748 121.064 120.400 -0.139 0.000 2.117 236 D HA -0.124 4.514 4.640 -0.003 0.000 0.197 236 D C 2.328 178.589 176.300 -0.065 0.000 0.987 236 D CA 1.347 55.331 54.000 -0.028 0.000 0.829 236 D CB -0.166 40.636 40.800 0.004 0.000 0.961 236 D HN 0.298 nan 8.370 nan 0.000 0.460 237 L N 0.185 121.334 121.223 -0.124 0.000 2.156 237 L HA -0.065 4.273 4.340 -0.003 0.000 0.208 237 L C 2.256 178.997 176.870 -0.214 0.000 1.095 237 L CA 0.931 55.689 54.840 -0.136 0.000 0.770 237 L CB -0.218 41.763 42.059 -0.130 0.000 0.914 237 L HN -0.019 nan 8.230 nan 0.000 0.439 238 T N -2.272 112.054 114.554 -0.380 0.000 3.031 238 T HA -0.017 4.331 4.350 -0.003 0.000 0.254 238 T C 0.763 175.201 174.700 -0.437 0.000 1.060 238 T CA 0.032 61.688 62.100 -0.741 0.000 1.135 238 T CB 0.173 68.050 68.868 -1.651 0.000 0.896 238 T HN 0.207 nan 8.240 nan 0.000 0.472 239 Q N -0.083 119.609 119.800 -0.179 0.000 2.468 239 Q HA -0.147 4.191 4.340 -0.003 0.000 0.256 239 Q C -0.733 175.424 176.000 0.262 0.000 0.984 239 Q CA 0.557 56.411 55.803 0.086 0.000 1.110 239 Q CB -2.185 26.667 28.738 0.190 0.000 1.527 239 Q HN 0.452 nan 8.270 nan 0.000 0.535 240 F N 0.937 120.848 119.950 -0.065 0.000 2.459 240 F HA 0.278 4.803 4.527 -0.003 0.000 0.346 240 F C -1.309 174.451 175.800 -0.066 0.000 1.128 240 F CA -2.734 55.173 58.000 -0.155 0.000 1.268 240 F CB -0.609 38.239 39.000 -0.255 0.000 1.161 240 F HN -0.167 nan 8.300 nan 0.000 0.583 241 P HA 0.217 nan 4.420 nan 0.000 0.265 241 P C -1.093 176.141 177.300 -0.110 0.000 1.193 241 P CA 0.074 63.160 63.100 -0.024 0.000 0.765 241 P CB 0.491 32.230 31.700 0.063 0.000 0.823 242 A N 3.443 126.049 122.820 -0.356 0.000 2.343 242 A HA 0.758 5.076 4.320 -0.003 0.000 0.316 242 A C -1.142 176.134 177.584 -0.514 0.000 1.104 242 A CA -0.380 51.512 52.037 -0.242 0.000 0.768 242 A CB 0.489 19.413 19.000 -0.126 0.000 1.213 242 A HN 0.351 nan 8.150 nan 0.000 0.456 243 F N 0.825 120.741 119.950 -0.057 0.000 2.598 243 F HA 0.756 5.281 4.527 -0.003 0.000 0.327 243 F C 0.182 176.013 175.800 0.051 0.000 1.057 243 F CA -0.872 57.082 58.000 -0.078 0.000 0.957 243 F CB 2.239 41.173 39.000 -0.110 0.000 1.278 243 F HN 0.442 nan 8.300 nan 0.000 0.484 244 V N 0.449 120.542 119.914 0.298 0.000 2.962 244 V HA 0.674 4.792 4.120 -0.003 0.000 0.313 244 V C -0.592 175.615 176.094 0.188 0.000 1.099 244 V CA -0.469 61.962 62.300 0.218 0.000 0.971 244 V CB 2.469 34.413 31.823 0.202 0.000 1.028 244 V HN 0.932 nan 8.190 nan 0.000 0.430 245 T N 2.691 117.331 114.554 0.144 0.000 2.881 245 T HA 0.499 4.847 4.350 -0.003 0.000 0.278 245 T C -2.048 172.671 174.700 0.031 0.000 0.982 245 T CA -1.619 60.550 62.100 0.115 0.000 0.989 245 T CB 1.420 70.374 68.868 0.143 0.000 1.058 245 T HN 0.471 nan 8.240 nan 0.000 0.529 246 P HA -0.087 nan 4.420 nan 0.000 0.215 246 P C 1.698 178.963 177.300 -0.059 0.000 1.157 246 P CA 1.216 64.264 63.100 -0.086 0.000 0.874 246 P CB -0.021 31.587 31.700 -0.153 0.000 0.790 247 M N -1.435 118.149 119.600 -0.026 0.000 2.319 247 M HA 0.026 4.504 4.480 -0.003 0.000 0.265 247 M C 1.664 177.960 176.300 -0.005 0.000 1.068 247 M CA 1.692 56.985 55.300 -0.011 0.000 1.118 247 M CB -0.428 32.175 32.600 0.005 0.000 1.395 247 M HN -0.087 nan 8.290 nan 0.000 0.435 248 G N -0.163 108.639 108.800 0.003 0.000 3.042 248 G HA2 -0.006 3.952 3.960 -0.003 0.000 0.212 248 G HA3 -0.006 3.952 3.960 -0.003 0.000 0.212 248 G C 0.392 175.280 174.900 -0.021 0.000 1.166 248 G CA -0.349 44.746 45.100 -0.008 0.000 0.767 248 G HN 0.290 nan 8.290 nan 0.000 0.546 249 K N 0.551 120.942 120.400 -0.014 0.000 2.484 249 K HA 0.322 4.640 4.320 -0.003 0.000 0.280 249 K C 1.403 178.042 176.600 0.064 0.000 1.013 249 K CA 0.982 57.261 56.287 -0.013 0.000 1.029 249 K CB 0.086 32.534 32.500 -0.087 0.000 0.902 249 K HN 0.231 nan 8.250 nan 0.000 0.481 250 G N 1.630 110.485 108.800 0.091 0.000 2.232 250 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.226 250 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.226 250 G C 0.830 175.673 174.900 -0.095 0.000 0.996 250 G CA 0.544 45.690 45.100 0.076 0.000 0.626 250 G HN 0.726 nan 8.290 nan 0.000 0.509 251 S N 0.151 115.786 115.700 -0.107 0.000 2.453 251 S HA 0.364 4.832 4.470 -0.003 0.000 0.231 251 S C 1.183 175.733 174.600 -0.083 0.000 1.005 251 S CA 1.031 59.163 58.200 -0.114 0.000 0.949 251 S CB -0.327 62.819 63.200 -0.091 0.000 0.774 251 S HN 1.662 nan 8.310 nan 0.000 0.510 252 I N -1.508 119.017 120.570 -0.074 0.000 2.689 252 I HA 0.589 4.757 4.170 -0.003 0.000 0.299 252 I C -1.680 174.354 176.117 -0.138 0.000 1.059 252 I CA -1.105 60.142 61.300 -0.088 0.000 1.055 252 I CB 1.598 39.566 38.000 -0.054 0.000 1.243 252 I HN -0.289 nan 8.210 nan 0.000 0.425 253 D N 4.694 125.021 120.400 -0.123 0.000 2.371 253 D HA 0.098 4.736 4.640 -0.003 0.000 0.256 253 D C 0.574 176.716 176.300 -0.264 0.000 1.193 253 D CA 0.249 54.173 54.000 -0.126 0.000 0.881 253 D CB 1.488 42.268 40.800 -0.032 0.000 1.143 253 D HN 0.625 nan 8.370 nan 0.000 0.473 254 E N 1.084 121.034 120.200 -0.416 0.000 2.482 254 E HA -0.089 4.259 4.350 -0.003 0.000 0.196 254 E C 0.865 177.297 176.600 -0.281 0.000 1.047 254 E CA 0.369 56.280 56.400 -0.815 0.000 0.869 254 E CB 0.346 29.587 29.700 -0.764 0.000 0.836 254 E HN 0.306 nan 8.360 nan 0.000 0.520 255 Q N 0.039 119.775 119.800 -0.105 0.000 2.360 255 Q HA 0.018 4.356 4.340 -0.003 0.000 0.202 255 Q C 0.294 176.306 176.000 0.021 0.000 0.915 255 Q CA 0.212 56.005 55.803 -0.017 0.000 0.943 255 Q CB 0.000 28.726 28.738 -0.021 0.000 1.064 255 Q HN 0.344 nan 8.270 nan 0.000 0.511 256 H N 2.280 121.330 119.070 -0.033 0.000 2.848 256 H HA 0.019 4.573 4.556 -0.003 0.000 0.341 256 H C -1.568 173.779 175.328 0.031 0.000 1.060 256 H CA -1.249 54.798 56.048 -0.002 0.000 1.444 256 H CB 1.390 31.149 29.762 -0.005 0.000 1.446 256 H HN -0.135 nan 8.280 nan 0.000 0.583 257 P HA -0.095 nan 4.420 nan 0.000 0.221 257 P C 0.951 178.314 177.300 0.106 0.000 1.145 257 P CA 1.002 64.073 63.100 -0.047 0.000 0.795 257 P CB 0.362 31.979 31.700 -0.139 0.000 0.775 258 R N -2.311 118.405 120.500 0.359 0.000 2.334 258 R HA 0.125 4.463 4.340 -0.003 0.000 0.216 258 R C 0.324 176.652 176.300 0.048 0.000 0.905 258 R CA -0.452 55.773 56.100 0.209 0.000 1.064 258 R CB -1.071 29.365 30.300 0.227 0.000 1.046 258 R HN 0.305 nan 8.270 nan 0.000 0.508 259 Y N 0.582 120.872 120.300 -0.017 0.000 2.465 259 Y HA 0.253 4.801 4.550 -0.003 0.000 0.331 259 Y C 1.339 177.073 175.900 -0.278 0.000 1.102 259 Y CA 0.122 58.115 58.100 -0.178 0.000 1.358 259 Y CB 0.933 39.344 38.460 -0.082 0.000 1.213 259 Y HN 0.082 nan 8.280 nan 0.000 0.525 260 G N 2.653 110.694 108.800 -1.266 0.000 2.939 260 G HA2 0.466 4.424 3.960 -0.003 0.000 0.216 260 G HA3 0.466 4.424 3.960 -0.003 0.000 0.216 260 G C 0.326 174.755 174.900 -0.784 0.000 1.125 260 G CA 0.284 44.730 45.100 -1.090 0.000 0.766 260 G HN 1.342 nan 8.290 nan 0.000 0.541 261 G N -1.203 106.822 108.800 -1.292 0.000 2.331 261 G HA2 0.182 4.140 3.960 -0.003 0.000 0.402 261 G HA3 0.182 4.140 3.960 -0.003 0.000 0.402 261 G C -1.296 173.570 174.900 -0.057 0.000 1.275 261 G CA -0.350 44.455 45.100 -0.491 0.000 1.003 261 G HN 0.643 nan 8.290 nan 0.000 0.500 262 V N 1.047 121.011 119.914 0.084 0.000 2.364 262 V HA 0.488 4.606 4.120 -0.003 0.000 0.272 262 V C -0.236 175.933 176.094 0.125 0.000 1.036 262 V CA -0.421 61.948 62.300 0.114 0.000 0.880 262 V CB 0.936 32.774 31.823 0.024 0.000 0.991 262 V HN 0.801 nan 8.190 nan 0.000 0.460 263 Y N 5.332 125.640 120.300 0.012 0.000 2.326 263 Y HA 0.545 5.093 4.550 -0.003 0.000 0.337 263 Y C 0.232 176.107 175.900 -0.041 0.000 1.023 263 Y CA -0.600 57.448 58.100 -0.087 0.000 1.143 263 Y CB 1.527 39.861 38.460 -0.211 0.000 1.183 263 Y HN 0.358 nan 8.280 nan 0.000 0.485 264 V N 6.773 126.333 119.914 -0.590 0.000 2.724 264 V HA 0.363 4.481 4.120 -0.003 0.000 0.341 264 V C 0.901 176.691 176.094 -0.506 0.000 1.254 264 V CA -0.089 61.971 62.300 -0.401 0.000 1.261 264 V CB -0.313 31.404 31.823 -0.177 0.000 1.445 264 V HN 1.258 nan 8.190 nan 0.000 0.652 265 G N 2.618 110.765 108.800 -1.088 0.000 2.611 265 G HA2 -0.424 3.534 3.960 -0.003 0.000 0.301 265 G HA3 -0.424 3.534 3.960 -0.003 0.000 0.301 265 G C 1.261 175.986 174.900 -0.292 0.000 1.233 265 G CA 1.388 46.158 45.100 -0.549 0.000 0.993 265 G HN 1.104 nan 8.290 nan 0.000 0.553 266 T N -0.280 114.198 114.554 -0.125 0.000 3.007 266 T HA 0.209 4.557 4.350 -0.003 0.000 0.270 266 T C 2.325 176.979 174.700 -0.076 0.000 1.107 266 T CA 1.800 63.857 62.100 -0.071 0.000 1.118 266 T CB -0.137 68.710 68.868 -0.034 0.000 0.889 266 T HN 0.580 nan 8.240 nan 0.000 0.506 267 L N 1.346 122.509 121.223 -0.101 0.000 2.591 267 L HA 0.212 4.550 4.340 -0.003 0.000 0.228 267 L C 0.989 177.808 176.870 -0.084 0.000 1.133 267 L CA -0.332 54.463 54.840 -0.076 0.000 0.880 267 L CB -0.392 41.633 42.059 -0.056 0.000 1.033 267 L HN 0.194 nan 8.230 nan 0.000 0.450 268 S N 0.297 115.923 115.700 -0.123 0.000 2.584 268 S HA 0.109 4.577 4.470 -0.003 0.000 0.270 268 S C 0.320 174.898 174.600 -0.036 0.000 1.346 268 S CA -0.424 57.725 58.200 -0.084 0.000 1.018 268 S CB 0.581 63.734 63.200 -0.078 0.000 0.899 268 S HN 0.160 nan 8.310 nan 0.000 0.542 269 K N 2.286 122.677 120.400 -0.015 0.000 2.524 269 K HA 0.007 4.325 4.320 -0.003 0.000 0.279 269 K C -1.687 174.915 176.600 0.003 0.000 0.993 269 K CA -0.977 55.308 56.287 -0.003 0.000 1.030 269 K CB -0.093 32.411 32.500 0.007 0.000 0.891 269 K HN 0.304 nan 8.250 nan 0.000 0.488 270 P HA -0.223 nan 4.420 nan 0.000 0.216 270 P C 0.565 177.869 177.300 0.006 0.000 1.150 270 P CA 1.336 64.437 63.100 0.002 0.000 0.843 270 P CB 0.223 31.924 31.700 0.002 0.000 0.787 271 E N -0.802 119.405 120.200 0.013 0.000 2.106 271 E HA -0.093 4.255 4.350 -0.003 0.000 0.192 271 E C 1.942 178.558 176.600 0.027 0.000 0.984 271 E CA 0.945 57.357 56.400 0.020 0.000 0.806 271 E CB -0.355 29.361 29.700 0.027 0.000 0.750 271 E HN 0.084 nan 8.360 nan 0.000 0.458 272 V N 1.659 121.595 119.914 0.037 0.000 2.323 272 V HA -0.242 3.876 4.120 -0.003 0.000 0.244 272 V C 2.450 178.509 176.094 -0.059 0.000 1.041 272 V CA 1.669 63.991 62.300 0.035 0.000 1.025 272 V CB -0.442 31.435 31.823 0.089 0.000 0.656 272 V HN 0.206 nan 8.190 nan 0.000 0.451 273 K N 0.283 120.695 120.400 0.021 0.000 2.034 273 K HA -0.326 3.992 4.320 -0.003 0.000 0.214 273 K C 2.197 178.778 176.600 -0.032 0.000 1.051 273 K CA 2.476 58.802 56.287 0.064 0.000 0.931 273 K CB -0.172 32.354 32.500 0.042 0.000 0.715 273 K HN 0.456 nan 8.250 nan 0.000 0.446 274 E N 0.278 120.455 120.200 -0.038 0.000 2.106 274 E HA -0.108 4.240 4.350 -0.003 0.000 0.192 274 E C 1.624 178.169 176.600 -0.091 0.000 0.984 274 E CA 1.508 57.880 56.400 -0.047 0.000 0.806 274 E CB -0.246 29.442 29.700 -0.020 0.000 0.750 274 E HN 0.405 nan 8.360 nan 0.000 0.458 275 A N 0.021 122.774 122.820 -0.111 0.000 1.933 275 A HA -0.111 4.207 4.320 -0.003 0.000 0.218 275 A C 2.453 179.849 177.584 -0.312 0.000 1.175 275 A CA 1.629 53.597 52.037 -0.115 0.000 0.628 275 A CB -0.609 18.422 19.000 0.053 0.000 0.814 275 A HN 0.208 nan 8.150 nan 0.000 0.444 276 V N -0.077 119.479 119.914 -0.597 0.000 2.346 276 V HA -0.183 3.935 4.120 -0.003 0.000 0.244 276 V C 2.218 178.058 176.094 -0.423 0.000 1.037 276 V CA 2.036 63.872 62.300 -0.774 0.000 1.029 276 V CB -0.736 30.293 31.823 -1.322 0.000 0.663 276 V HN 0.626 nan 8.190 nan 0.000 0.454 277 E N 0.646 120.688 120.200 -0.262 0.000 2.427 277 E HA -0.086 4.262 4.350 -0.003 0.000 0.196 277 E C 2.059 178.622 176.600 -0.062 0.000 1.028 277 E CA 1.066 57.421 56.400 -0.076 0.000 0.864 277 E CB -0.066 29.633 29.700 -0.003 0.000 0.813 277 E HN 0.708 nan 8.360 nan 0.000 0.514 278 S N 0.374 116.017 115.700 -0.094 0.000 2.593 278 S HA 0.235 4.703 4.470 -0.003 0.000 0.217 278 S C 0.973 175.520 174.600 -0.088 0.000 0.966 278 S CA -0.197 57.962 58.200 -0.068 0.000 0.914 278 S CB 0.141 63.311 63.200 -0.051 0.000 0.776 278 S HN 0.181 nan 8.310 nan 0.000 0.523 279 A N 2.614 125.351 122.820 -0.138 0.000 2.520 279 A HA 0.322 4.640 4.320 -0.003 0.000 0.235 279 A C 0.961 178.458 177.584 -0.144 0.000 1.065 279 A CA 0.255 52.195 52.037 -0.163 0.000 0.764 279 A CB 0.113 18.969 19.000 -0.240 0.000 1.002 279 A HN 0.563 nan 8.150 nan 0.000 0.502 280 D N -0.179 120.136 120.400 -0.142 0.000 2.363 280 D HA 0.300 4.938 4.640 -0.003 0.000 0.214 280 D C -0.267 175.947 176.300 -0.144 0.000 1.093 280 D CA -0.003 53.925 54.000 -0.119 0.000 0.837 280 D CB 0.102 40.851 40.800 -0.085 0.000 0.948 280 D HN 0.286 nan 8.370 nan 0.000 0.507 281 L N 0.127 121.232 121.223 -0.196 0.000 2.611 281 L HA 0.461 4.799 4.340 -0.003 0.000 0.260 281 L C -2.122 174.605 176.870 -0.238 0.000 0.924 281 L CA -0.729 53.993 54.840 -0.196 0.000 0.901 281 L CB 1.972 43.916 42.059 -0.192 0.000 1.369 281 L HN -0.054 nan 8.230 nan 0.000 0.415 282 I N 5.905 126.330 120.570 -0.241 0.000 2.389 282 I HA 0.383 4.551 4.170 -0.003 0.000 0.288 282 I C -0.704 175.346 176.117 -0.112 0.000 0.999 282 I CA -0.603 60.538 61.300 -0.264 0.000 1.129 282 I CB 1.742 39.424 38.000 -0.531 0.000 1.288 282 I HN 0.470 nan 8.210 nan 0.000 0.444 283 L N 5.703 126.918 121.223 -0.014 0.000 2.288 283 L HA 0.280 4.618 4.340 -0.003 0.000 0.283 283 L C 0.448 177.394 176.870 0.127 0.000 1.072 283 L CA -0.113 54.817 54.840 0.150 0.000 0.862 283 L CB 0.881 43.059 42.059 0.199 0.000 1.245 283 L HN 0.566 nan 8.230 nan 0.000 0.432 284 S N 3.238 119.033 115.700 0.158 0.000 2.411 284 S HA 0.418 4.886 4.470 -0.003 0.000 0.294 284 S C -0.244 174.445 174.600 0.148 0.000 1.115 284 S CA -0.574 57.699 58.200 0.122 0.000 1.071 284 S CB 0.704 63.974 63.200 0.116 0.000 0.967 284 S HN 0.287 nan 8.310 nan 0.000 0.488 285 V N 5.236 125.173 119.914 0.038 0.000 2.304 285 V HA 0.614 4.732 4.120 -0.003 0.000 0.269 285 V C 1.118 177.178 176.094 -0.056 0.000 1.036 285 V CA 0.074 62.341 62.300 -0.054 0.000 0.840 285 V CB 0.078 31.783 31.823 -0.197 0.000 1.036 285 V HN 1.252 nan 8.190 nan 0.000 0.466 286 G N 4.135 112.860 108.800 -0.124 0.000 2.248 286 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.263 286 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.263 286 G C 0.316 175.224 174.900 0.013 0.000 1.082 286 G CA -0.073 44.979 45.100 -0.079 0.000 0.863 286 G HN 1.448 nan 8.290 nan 0.000 0.495 287 A N -0.381 122.452 122.820 0.021 0.000 2.540 287 A HA 0.596 4.914 4.320 -0.003 0.000 0.239 287 A C 0.488 178.206 177.584 0.223 0.000 1.061 287 A CA 0.832 52.979 52.037 0.184 0.000 0.758 287 A CB 0.621 19.769 19.000 0.246 0.000 0.991 287 A HN 1.591 nan 8.150 nan 0.000 0.502 288 L N 3.561 124.868 121.223 0.140 0.000 2.529 288 L HA 0.335 4.673 4.340 -0.003 0.000 0.258 288 L C -0.919 175.995 176.870 0.073 0.000 1.032 288 L CA -0.395 54.504 54.840 0.098 0.000 0.899 288 L CB 0.799 42.886 42.059 0.048 0.000 1.174 288 L HN 0.715 nan 8.230 nan 0.000 0.458 289 L N 3.664 124.927 121.223 0.067 0.000 2.648 289 L HA 0.231 4.569 4.340 -0.003 0.000 0.238 289 L C 0.931 177.866 176.870 0.108 0.000 1.316 289 L CA -0.147 54.699 54.840 0.011 0.000 1.241 289 L CB -0.060 41.968 42.059 -0.051 0.000 1.499 289 L HN 0.628 nan 8.230 nan 0.000 0.411 290 S N -1.799 113.933 115.700 0.054 0.000 2.614 290 S HA 0.064 4.532 4.470 -0.003 0.000 0.265 290 S C 1.168 175.652 174.600 -0.193 0.000 1.303 290 S CA -0.373 57.855 58.200 0.047 0.000 1.000 290 S CB 1.306 64.504 63.200 -0.003 0.000 0.935 290 S HN 0.546 nan 8.310 nan 0.000 0.551 291 D N 1.577 121.749 120.400 -0.380 0.000 2.106 291 D HA -0.220 4.418 4.640 -0.003 0.000 0.191 291 D C 1.445 177.578 176.300 -0.279 0.000 0.997 291 D CA 1.487 55.023 54.000 -0.774 0.000 0.834 291 D CB -0.725 39.720 40.800 -0.592 0.000 0.956 291 D HN 0.511 nan 8.370 nan 0.000 0.448 292 F N 0.596 120.432 119.950 -0.190 0.000 2.365 292 F HA 0.041 4.566 4.527 -0.003 0.000 0.300 292 F C 2.135 177.826 175.800 -0.181 0.000 1.090 292 F CA 0.357 58.289 58.000 -0.113 0.000 1.408 292 F CB -1.362 37.587 39.000 -0.084 0.000 1.060 292 F HN 0.022 nan 8.300 nan 0.000 0.534 293 N N -0.555 118.147 118.700 0.004 0.000 2.457 293 N HA -0.083 4.655 4.740 -0.003 0.000 0.180 293 N C 0.849 176.331 175.510 -0.046 0.000 1.050 293 N CA 1.170 54.199 53.050 -0.035 0.000 0.906 293 N CB -0.004 38.474 38.487 -0.015 0.000 0.968 293 N HN 0.055 nan 8.380 nan 0.000 0.445 294 T N -1.755 112.727 114.554 -0.120 0.000 3.144 294 T HA 0.293 4.641 4.350 -0.003 0.000 0.290 294 T C 0.409 175.022 174.700 -0.145 0.000 0.966 294 T CA 0.075 62.091 62.100 -0.141 0.000 0.907 294 T CB 0.554 69.201 68.868 -0.369 0.000 1.152 294 T HN 0.187 nan 8.240 nan 0.000 0.532 295 G N 2.296 111.025 108.800 -0.118 0.000 2.314 295 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.292 295 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.292 295 G C 0.363 175.169 174.900 -0.156 0.000 1.059 295 G CA 0.206 45.252 45.100 -0.089 0.000 0.982 295 G HN 0.680 nan 8.290 nan 0.000 0.505 296 S N -1.678 113.822 115.700 -0.334 0.000 3.697 296 S HA -0.229 4.239 4.470 -0.003 0.000 0.388 296 S C 1.016 175.380 174.600 -0.394 0.000 0.941 296 S CA 1.183 59.044 58.200 -0.565 0.000 1.247 296 S CB -1.896 61.198 63.200 -0.177 0.000 0.904 296 S HN 2.037 nan 8.310 nan 0.000 0.518 297 F N -1.723 118.179 119.950 -0.081 0.000 3.056 297 F HA -0.258 4.267 4.527 -0.003 0.000 0.301 297 F C 1.163 176.909 175.800 -0.089 0.000 0.907 297 F CA 0.546 58.465 58.000 -0.134 0.000 1.113 297 F CB -2.432 36.506 39.000 -0.103 0.000 1.123 297 F HN 0.579 nan 8.300 nan 0.000 0.661 298 S N -2.595 113.115 115.700 0.017 0.000 2.572 298 S HA 0.204 4.672 4.470 -0.003 0.000 0.228 298 S C 0.324 174.994 174.600 0.117 0.000 0.963 298 S CA -0.458 57.772 58.200 0.050 0.000 0.939 298 S CB -0.035 63.167 63.200 0.002 0.000 0.804 298 S HN 0.266 nan 8.310 nan 0.000 0.480 299 Y N 2.457 122.688 120.300 -0.116 0.000 2.712 299 Y HA 0.354 4.902 4.550 -0.003 0.000 0.333 299 Y C 1.086 176.887 175.900 -0.164 0.000 1.225 299 Y CA -0.948 57.044 58.100 -0.181 0.000 1.499 299 Y CB 0.440 38.681 38.460 -0.366 0.000 1.288 299 Y HN 0.308 nan 8.280 nan 0.000 0.575 300 S N 4.470 120.169 115.700 -0.001 0.000 2.300 300 S HA 0.327 4.795 4.470 -0.003 0.000 0.172 300 S C -1.030 173.604 174.600 0.057 0.000 1.484 300 S CA -0.522 57.690 58.200 0.020 0.000 1.265 300 S CB -0.777 62.447 63.200 0.040 0.000 1.313 300 S HN 0.495 nan 8.310 nan 0.000 0.387 301 Y N 1.919 122.258 120.300 0.064 0.000 2.717 301 Y HA 0.066 4.614 4.550 -0.003 0.000 0.330 301 Y C 1.481 177.376 175.900 -0.008 0.000 1.217 301 Y CA -0.404 57.687 58.100 -0.015 0.000 1.506 301 Y CB 0.600 39.057 38.460 -0.005 0.000 1.268 301 Y HN 0.229 nan 8.280 nan 0.000 0.561 302 K N 2.129 122.606 120.400 0.128 0.000 2.446 302 K HA 0.086 4.404 4.320 -0.003 0.000 0.203 302 K C 0.158 176.777 176.600 0.033 0.000 1.027 302 K CA 0.083 56.407 56.287 0.061 0.000 1.166 302 K CB -0.159 32.357 32.500 0.026 0.000 0.869 302 K HN 0.688 nan 8.250 nan 0.000 0.504 303 T N -2.659 111.916 114.554 0.035 0.000 2.893 303 T HA 0.421 4.769 4.350 -0.003 0.000 0.291 303 T C 0.630 175.340 174.700 0.016 0.000 1.028 303 T CA -0.859 61.237 62.100 -0.008 0.000 0.995 303 T CB 2.114 70.937 68.868 -0.074 0.000 1.051 303 T HN -0.239 nan 8.240 nan 0.000 0.470 304 K N 1.008 121.412 120.400 0.007 0.000 2.379 304 K HA 0.139 4.457 4.320 -0.003 0.000 0.194 304 K C 0.142 176.739 176.600 -0.004 0.000 1.031 304 K CA 0.010 56.309 56.287 0.020 0.000 1.037 304 K CB -0.076 32.436 32.500 0.021 0.000 0.824 304 K HN 0.506 nan 8.250 nan 0.000 0.516 305 N N 2.306 120.983 118.700 -0.039 0.000 2.819 305 N HA 0.055 4.793 4.740 -0.003 0.000 0.284 305 N C -0.582 174.873 175.510 -0.091 0.000 1.196 305 N CA 0.330 53.347 53.050 -0.055 0.000 1.114 305 N CB 0.172 38.618 38.487 -0.067 0.000 1.437 305 N HN 0.017 nan 8.380 nan 0.000 0.518 306 I N 1.556 122.089 120.570 -0.062 0.000 2.362 306 I HA 0.274 4.442 4.170 -0.003 0.000 0.289 306 I C 0.176 176.268 176.117 -0.041 0.000 0.994 306 I CA -0.900 60.353 61.300 -0.077 0.000 1.158 306 I CB 1.423 39.412 38.000 -0.018 0.000 1.315 306 I HN -0.163 nan 8.210 nan 0.000 0.451 307 V N 6.601 126.477 119.914 -0.064 0.000 2.328 307 V HA 0.283 4.401 4.120 -0.003 0.000 0.278 307 V C 0.347 176.369 176.094 -0.120 0.000 1.021 307 V CA -0.703 61.520 62.300 -0.128 0.000 0.838 307 V CB 1.157 32.868 31.823 -0.188 0.000 0.999 307 V HN 0.625 nan 8.190 nan 0.000 0.447 308 E N 4.753 124.878 120.200 -0.125 0.000 2.115 308 E HA 0.391 4.739 4.350 -0.003 0.000 0.282 308 E C -1.168 175.246 176.600 -0.310 0.000 0.987 308 E CA -0.298 56.031 56.400 -0.118 0.000 0.797 308 E CB 1.229 30.973 29.700 0.072 0.000 1.086 308 E HN 0.529 nan 8.360 nan 0.000 0.397 309 F N 3.186 122.952 119.950 -0.307 0.000 2.420 309 F HA 0.240 4.765 4.527 -0.003 0.000 0.352 309 F C 0.936 176.404 175.800 -0.554 0.000 1.108 309 F CA -0.225 57.593 58.000 -0.304 0.000 1.162 309 F CB 0.671 39.551 39.000 -0.200 0.000 1.118 309 F HN 0.367 nan 8.300 nan 0.000 0.510 310 H N 0.181 119.186 119.070 -0.108 0.000 2.865 310 H HA 0.167 4.721 4.556 -0.003 0.000 0.372 310 H C 0.788 176.024 175.328 -0.154 0.000 1.173 310 H CA -0.210 55.722 56.048 -0.193 0.000 1.147 310 H CB 2.062 31.538 29.762 -0.477 0.000 1.805 310 H HN 0.565 nan 8.280 nan 0.000 0.553 311 S N 0.336 115.999 115.700 -0.061 0.000 2.387 311 S HA -0.203 4.265 4.470 -0.003 0.000 0.230 311 S C 0.950 175.493 174.600 -0.093 0.000 1.035 311 S CA 1.939 60.005 58.200 -0.223 0.000 1.014 311 S CB -0.096 62.626 63.200 -0.798 0.000 0.836 311 S HN 0.769 nan 8.310 nan 0.000 0.466 312 D N 0.419 120.826 120.400 0.012 0.000 2.500 312 D HA 0.102 4.740 4.640 -0.003 0.000 0.217 312 D C 0.499 176.930 176.300 0.219 0.000 1.159 312 D CA -0.126 53.932 54.000 0.098 0.000 0.828 312 D CB -0.251 40.607 40.800 0.097 0.000 1.039 312 D HN 0.761 nan 8.370 nan 0.000 0.512 313 H N -2.227 116.896 119.070 0.088 0.000 2.950 313 H HA 0.468 5.023 4.556 -0.003 0.000 0.307 313 H C -1.601 173.819 175.328 0.154 0.000 1.403 313 H CA -0.898 55.217 56.048 0.112 0.000 1.145 313 H CB 0.610 30.419 29.762 0.078 0.000 1.844 313 H HN -0.233 nan 8.280 nan 0.000 0.515 314 M N 1.310 120.993 119.600 0.138 0.000 2.602 314 M HA 0.457 4.935 4.480 -0.003 0.000 0.312 314 M C -0.521 175.944 176.300 0.276 0.000 1.181 314 M CA -0.632 54.690 55.300 0.037 0.000 0.910 314 M CB 2.526 35.080 32.600 -0.076 0.000 1.723 314 M HN 0.705 nan 8.290 nan 0.000 0.459 315 K N 1.965 122.462 120.400 0.162 0.000 2.443 315 K HA 0.758 5.076 4.320 -0.003 0.000 0.252 315 K C -1.832 174.840 176.600 0.121 0.000 0.933 315 K CA -0.422 56.001 56.287 0.227 0.000 0.792 315 K CB 1.951 34.588 32.500 0.229 0.000 1.185 315 K HN 0.713 nan 8.250 nan 0.000 0.425 316 I N 5.432 126.116 120.570 0.191 0.000 2.439 316 I HA 0.350 4.518 4.170 -0.003 0.000 0.285 316 I C 0.365 176.537 176.117 0.092 0.000 1.021 316 I CA -0.727 60.634 61.300 0.101 0.000 1.091 316 I CB 1.646 39.719 38.000 0.122 0.000 1.242 316 I HN 0.878 nan 8.210 nan 0.000 0.439 317 R N 3.344 123.874 120.500 0.050 0.000 3.869 317 R HA -0.269 4.069 4.340 -0.003 0.000 0.424 317 R C 0.597 176.929 176.300 0.052 0.000 0.241 317 R CA 1.819 57.946 56.100 0.045 0.000 1.351 317 R CB -0.840 29.480 30.300 0.033 0.000 0.979 317 R HN 0.662 nan 8.270 nan 0.000 0.572 318 N N 1.213 119.934 118.700 0.034 0.000 2.336 318 N HA 0.162 4.900 4.740 -0.003 0.000 0.189 318 N C -0.233 175.269 175.510 -0.013 0.000 1.113 318 N CA 0.729 53.789 53.050 0.017 0.000 0.858 318 N CB 0.626 39.115 38.487 0.004 0.000 0.970 318 N HN 0.440 nan 8.380 nan 0.000 0.471 319 A N 1.143 123.954 122.820 -0.015 0.000 2.409 319 A HA 0.388 4.706 4.320 -0.003 0.000 0.267 319 A C 0.271 177.757 177.584 -0.163 0.000 1.127 319 A CA 0.105 52.061 52.037 -0.135 0.000 0.795 319 A CB 0.267 19.189 19.000 -0.129 0.000 1.061 319 A HN -0.014 nan 8.150 nan 0.000 0.502 320 T N 2.207 116.586 114.554 -0.290 0.000 2.859 320 T HA 0.576 4.924 4.350 -0.003 0.000 0.281 320 T C -0.845 173.608 174.700 -0.413 0.000 1.005 320 T CA 0.168 62.169 62.100 -0.165 0.000 1.025 320 T CB 0.428 69.258 68.868 -0.064 0.000 0.977 320 T HN 0.343 nan 8.240 nan 0.000 0.458 321 F N 2.950 122.947 119.950 0.078 0.000 2.564 321 F HA 0.350 4.875 4.527 -0.003 0.000 0.361 321 F C -2.368 173.488 175.800 0.094 0.000 1.161 321 F CA -2.547 55.489 58.000 0.061 0.000 1.198 321 F CB 0.765 39.788 39.000 0.037 0.000 1.424 321 F HN 0.262 nan 8.300 nan 0.000 0.517 322 P HA 0.175 nan 4.420 nan 0.000 0.265 322 P C 0.978 178.364 177.300 0.143 0.000 1.193 322 P CA 0.966 64.135 63.100 0.115 0.000 0.765 322 P CB 0.922 32.638 31.700 0.027 0.000 0.823 323 G N 1.381 110.272 108.800 0.151 0.000 2.234 323 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.260 323 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.260 323 G C 0.078 175.063 174.900 0.142 0.000 0.987 323 G CA -0.046 45.131 45.100 0.128 0.000 0.625 323 G HN 0.527 nan 8.290 nan 0.000 0.532 324 V N 2.398 122.411 119.914 0.164 0.000 2.387 324 V HA 0.326 4.444 4.120 -0.003 0.000 0.260 324 V C 0.727 176.891 176.094 0.118 0.000 1.054 324 V CA 0.112 62.492 62.300 0.134 0.000 0.967 324 V CB 0.987 32.871 31.823 0.102 0.000 1.036 324 V HN 0.478 nan 8.190 nan 0.000 0.481 325 Q N 4.681 124.563 119.800 0.137 0.000 2.286 325 Q HA 0.266 4.604 4.340 -0.003 0.000 0.257 325 Q C 1.358 177.402 176.000 0.072 0.000 0.941 325 Q CA -0.250 55.608 55.803 0.092 0.000 0.912 325 Q CB 1.414 30.212 28.738 0.100 0.000 1.192 325 Q HN 0.869 nan 8.270 nan 0.000 0.410 326 M N 1.157 120.782 119.600 0.042 0.000 2.279 326 M HA -0.155 4.323 4.480 -0.003 0.000 0.264 326 M C 1.613 177.928 176.300 0.024 0.000 1.062 326 M CA 1.565 56.930 55.300 0.108 0.000 1.099 326 M CB -0.230 32.461 32.600 0.152 0.000 1.394 326 M HN 0.377 nan 8.290 nan 0.000 0.426 327 K N 1.219 121.542 120.400 -0.128 0.000 2.020 327 K HA -0.136 4.182 4.320 -0.003 0.000 0.212 327 K C 1.349 177.821 176.600 -0.214 0.000 1.050 327 K CA 2.252 58.376 56.287 -0.271 0.000 0.929 327 K CB -0.552 31.626 32.500 -0.536 0.000 0.714 327 K HN 0.441 nan 8.250 nan 0.000 0.443 328 F N -0.135 119.836 119.950 0.036 0.000 2.259 328 F HA -0.032 4.493 4.527 -0.004 0.000 0.298 328 F C 2.185 178.005 175.800 0.033 0.000 1.088 328 F CA 0.527 58.545 58.000 0.029 0.000 1.358 328 F CB -0.729 38.286 39.000 0.026 0.000 1.040 328 F HN -0.155 nan 8.300 nan 0.000 0.505 329 V N 0.281 120.320 119.914 0.209 0.000 2.295 329 V HA -0.287 3.831 4.120 -0.003 0.000 0.246 329 V C 2.455 178.646 176.094 0.162 0.000 1.049 329 V CA 1.662 64.061 62.300 0.166 0.000 1.024 329 V CB -0.791 31.130 31.823 0.163 0.000 0.648 329 V HN 0.279 nan 8.190 nan 0.000 0.447 330 L N -0.629 120.672 121.223 0.129 0.000 2.017 330 L HA -0.260 4.078 4.340 -0.003 0.000 0.208 330 L C 2.736 179.610 176.870 0.007 0.000 1.073 330 L CA 1.784 56.630 54.840 0.011 0.000 0.745 330 L CB -0.619 41.362 42.059 -0.129 0.000 0.894 330 L HN 0.364 nan 8.230 nan 0.000 0.432 331 Q N -0.125 119.695 119.800 0.033 0.000 2.061 331 Q HA -0.248 4.090 4.340 -0.003 0.000 0.204 331 Q C 2.240 178.271 176.000 0.053 0.000 0.984 331 Q CA 1.657 57.487 55.803 0.045 0.000 0.846 331 Q CB -0.061 28.734 28.738 0.094 0.000 0.902 331 Q HN 0.460 nan 8.270 nan 0.000 0.421 332 K N 0.330 120.776 120.400 0.078 0.000 2.155 332 K HA -0.050 4.268 4.320 -0.003 0.000 0.203 332 K C 2.072 178.694 176.600 0.036 0.000 1.052 332 K CA 0.617 56.938 56.287 0.056 0.000 0.948 332 K CB -0.019 32.518 32.500 0.062 0.000 0.728 332 K HN 0.158 nan 8.250 nan 0.000 0.448 333 L N 1.083 122.332 121.223 0.043 0.000 2.079 333 L HA -0.197 4.141 4.340 -0.003 0.000 0.210 333 L C 2.145 179.016 176.870 0.001 0.000 1.081 333 L CA 1.070 55.929 54.840 0.032 0.000 0.752 333 L CB -0.348 41.747 42.059 0.061 0.000 0.896 333 L HN 0.206 nan 8.230 nan 0.000 0.433 334 L N -0.969 120.247 121.223 -0.011 0.000 2.265 334 L HA -0.197 4.141 4.340 -0.003 0.000 0.215 334 L C 2.452 179.309 176.870 -0.022 0.000 1.117 334 L CA 1.125 55.947 54.840 -0.031 0.000 0.782 334 L CB -0.849 41.189 42.059 -0.035 0.000 0.914 334 L HN 0.303 nan 8.230 nan 0.000 0.441 335 T N -1.247 113.303 114.554 -0.007 0.000 2.777 335 T HA -0.141 4.207 4.350 -0.003 0.000 0.266 335 T C 1.726 176.422 174.700 -0.007 0.000 1.040 335 T CA 1.991 64.089 62.100 -0.004 0.000 1.141 335 T CB -0.287 68.583 68.868 0.004 0.000 0.868 335 T HN 0.595 nan 8.240 nan 0.000 0.444 336 T N -0.499 114.052 114.554 -0.006 0.000 3.043 336 T HA 0.485 4.833 4.350 -0.003 0.000 0.272 336 T C 1.582 176.276 174.700 -0.009 0.000 0.990 336 T CA -0.307 61.790 62.100 -0.004 0.000 0.897 336 T CB -0.276 68.593 68.868 0.002 0.000 1.111 336 T HN 0.257 nan 8.240 nan 0.000 0.529 337 I N 0.916 121.472 120.570 -0.023 0.000 2.394 337 I HA 0.019 4.187 4.170 -0.003 0.000 0.251 337 I C 2.805 178.887 176.117 -0.058 0.000 1.136 337 I CA 1.209 62.486 61.300 -0.039 0.000 1.425 337 I CB 0.120 38.080 38.000 -0.067 0.000 1.079 337 I HN 0.290 nan 8.210 nan 0.000 0.425 338 A N 0.143 122.927 122.820 -0.060 0.000 1.883 338 A HA -0.329 3.990 4.320 -0.003 0.000 0.217 338 A C 1.992 179.569 177.584 -0.013 0.000 1.186 338 A CA 2.360 54.365 52.037 -0.053 0.000 0.624 338 A CB -0.942 18.032 19.000 -0.043 0.000 0.822 338 A HN 0.569 nan 8.150 nan 0.000 0.444 339 D N -0.380 120.018 120.400 -0.003 0.000 2.117 339 D HA -0.028 4.610 4.640 -0.003 0.000 0.197 339 D C 1.962 178.278 176.300 0.028 0.000 0.987 339 D CA 1.619 55.627 54.000 0.013 0.000 0.829 339 D CB -0.200 40.606 40.800 0.010 0.000 0.961 339 D HN 0.340 nan 8.370 nan 0.000 0.460 340 A N 0.062 122.898 122.820 0.027 0.000 1.972 340 A HA 0.142 4.460 4.320 -0.003 0.000 0.219 340 A C 2.154 179.790 177.584 0.086 0.000 1.169 340 A CA 1.684 53.751 52.037 0.049 0.000 0.635 340 A CB -0.596 18.431 19.000 0.045 0.000 0.810 340 A HN 0.325 nan 8.150 nan 0.000 0.446 341 A N 0.086 122.955 122.820 0.083 0.000 2.345 341 A HA 0.201 4.519 4.320 -0.003 0.000 0.225 341 A C 1.716 179.405 177.584 0.175 0.000 1.243 341 A CA 0.669 52.803 52.037 0.162 0.000 0.875 341 A CB -0.416 18.610 19.000 0.043 0.000 0.929 341 A HN 0.669 nan 8.150 nan 0.000 0.502 342 K N -0.677 119.788 120.400 0.108 0.000 2.209 342 K HA -0.051 4.267 4.320 -0.003 0.000 0.204 342 K C 1.412 178.076 176.600 0.107 0.000 1.048 342 K CA 1.550 57.891 56.287 0.090 0.000 0.940 342 K CB -0.443 32.088 32.500 0.052 0.000 0.729 342 K HN 0.209 nan 8.250 nan 0.000 0.451 343 G N 0.547 109.421 108.800 0.123 0.000 2.985 343 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.209 343 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.209 343 G C -0.337 174.651 174.900 0.148 0.000 1.165 343 G CA -0.395 44.769 45.100 0.107 0.000 0.776 343 G HN 0.388 nan 8.290 nan 0.000 0.541 344 Y N 2.384 122.737 120.300 0.089 0.000 2.402 344 Y HA 0.389 4.937 4.550 -0.003 0.000 0.333 344 Y C -0.142 175.806 175.900 0.080 0.000 1.076 344 Y CA -1.068 57.096 58.100 0.107 0.000 1.299 344 Y CB 0.734 39.342 38.460 0.247 0.000 1.197 344 Y HN -0.204 nan 8.280 nan 0.000 0.517 345 K N 8.775 128.857 120.400 -0.529 0.000 2.264 345 K HA 0.305 4.623 4.320 -0.003 0.000 0.277 345 K C -2.673 173.365 176.600 -0.937 0.000 1.067 345 K CA -2.233 53.740 56.287 -0.523 0.000 0.900 345 K CB 0.701 33.052 32.500 -0.249 0.000 1.124 345 K HN 0.538 nan 8.250 nan 0.000 0.469 346 P HA -0.016 nan 4.420 nan 0.000 0.262 346 P C -0.250 176.924 177.300 -0.210 0.000 1.199 346 P CA -0.101 62.709 63.100 -0.483 0.000 0.763 346 P CB 0.418 32.051 31.700 -0.111 0.000 0.790 347 V N 3.572 123.470 119.914 -0.028 0.000 2.649 347 V HA 0.350 4.468 4.120 -0.003 0.000 0.292 347 V C 0.888 177.019 176.094 0.062 0.000 1.055 347 V CA -0.647 61.678 62.300 0.042 0.000 1.023 347 V CB 0.823 32.717 31.823 0.119 0.000 0.992 347 V HN 0.668 nan 8.190 nan 0.000 0.480 348 A N 4.676 127.515 122.820 0.032 0.000 2.520 348 A HA 0.451 4.769 4.320 -0.003 0.000 0.235 348 A C 0.137 177.748 177.584 0.045 0.000 1.065 348 A CA 0.055 52.110 52.037 0.030 0.000 0.764 348 A CB 0.184 19.194 19.000 0.016 0.000 1.002 348 A HN 1.350 nan 8.150 nan 0.000 0.502 349 V N 0.217 120.145 119.914 0.023 0.000 2.716 349 V HA 0.659 4.777 4.120 -0.003 0.000 0.304 349 V C -2.505 173.594 176.094 0.009 0.000 1.053 349 V CA -2.253 60.048 62.300 0.001 0.000 0.984 349 V CB 0.546 32.307 31.823 -0.102 0.000 1.021 349 V HN 0.746 nan 8.190 nan 0.000 0.467 350 P HA 0.355 nan 4.420 nan 0.000 0.268 350 P C -0.076 177.224 177.300 0.000 0.000 1.205 350 P CA 0.241 63.360 63.100 0.033 0.000 0.771 350 P CB 0.361 32.106 31.700 0.076 0.000 0.858 351 A N 3.267 126.092 122.820 0.008 0.000 2.425 351 A HA 0.130 4.448 4.320 -0.003 0.000 0.242 351 A C 0.663 178.252 177.584 0.008 0.000 1.077 351 A CA -0.240 51.801 52.037 0.007 0.000 0.781 351 A CB -0.039 18.967 19.000 0.009 0.000 1.020 351 A HN 0.591 nan 8.150 nan 0.000 0.494 352 R N 0.700 121.210 120.500 0.016 0.000 2.734 352 R HA 0.125 4.463 4.340 -0.003 0.000 0.266 352 R C -0.219 176.089 176.300 0.013 0.000 1.044 352 R CA 0.207 56.320 56.100 0.023 0.000 1.128 352 R CB 0.149 30.469 30.300 0.033 0.000 1.010 352 R HN 0.758 nan 8.270 nan 0.000 0.461 353 T N 6.197 120.757 114.554 0.009 0.000 2.933 353 T HA 0.057 4.405 4.350 -0.003 0.000 0.306 353 T C -2.059 172.639 174.700 -0.003 0.000 1.045 353 T CA -0.658 61.443 62.100 0.001 0.000 1.143 353 T CB 0.355 69.220 68.868 -0.005 0.000 1.003 353 T HN 0.502 nan 8.240 nan 0.000 0.540 354 P HA 0.267 nan 4.420 nan 0.000 0.267 354 P C -0.391 176.898 177.300 -0.019 0.000 1.200 354 P CA -0.517 62.580 63.100 -0.004 0.000 0.772 354 P CB 0.292 31.993 31.700 0.002 0.000 0.855 355 A N 3.116 125.923 122.820 -0.021 0.000 2.448 355 A HA 0.058 4.376 4.320 -0.003 0.000 0.239 355 A C 0.583 178.141 177.584 -0.043 0.000 1.080 355 A CA -0.210 51.801 52.037 -0.044 0.000 0.779 355 A CB -0.458 18.526 19.000 -0.026 0.000 1.026 355 A HN 0.568 nan 8.150 nan 0.000 0.499 356 N N 0.605 119.247 118.700 -0.096 0.000 2.412 356 N HA 0.266 5.004 4.740 -0.003 0.000 0.254 356 N C 0.409 175.953 175.510 0.056 0.000 1.232 356 N CA 0.888 53.913 53.050 -0.041 0.000 0.880 356 N CB 0.603 38.981 38.487 -0.183 0.000 1.076 356 N HN 0.804 nan 8.380 nan 0.000 0.458 357 A N 1.614 124.488 122.820 0.091 0.000 2.483 357 A HA 0.407 4.725 4.320 -0.003 0.000 0.238 357 A C 0.568 178.231 177.584 0.133 0.000 1.070 357 A CA -0.360 51.732 52.037 0.091 0.000 0.770 357 A CB -0.001 19.044 19.000 0.076 0.000 1.008 357 A HN 0.753 nan 8.150 nan 0.000 0.497 358 A N 1.041 123.921 122.820 0.101 0.000 2.511 358 A HA 0.476 4.794 4.320 -0.003 0.000 0.242 358 A C 0.392 178.028 177.584 0.087 0.000 1.069 358 A CA 0.562 52.662 52.037 0.105 0.000 0.763 358 A CB -0.587 18.456 19.000 0.072 0.000 1.001 358 A HN 2.206 nan 8.150 nan 0.000 0.498 359 V N 0.033 119.996 119.914 0.081 0.000 3.078 359 V HA 0.752 4.870 4.120 -0.003 0.000 0.311 359 V C -2.881 173.208 176.094 -0.008 0.000 1.138 359 V CA -2.358 59.952 62.300 0.017 0.000 1.007 359 V CB 1.017 32.820 31.823 -0.033 0.000 1.045 359 V HN 0.730 nan 8.190 nan 0.000 0.432 360 P HA 0.319 nan 4.420 nan 0.000 0.267 360 P C 0.952 178.219 177.300 -0.054 0.000 1.200 360 P CA 0.481 63.562 63.100 -0.031 0.000 0.772 360 P CB 0.855 32.533 31.700 -0.036 0.000 0.855 361 A N 2.316 125.116 122.820 -0.033 0.000 1.986 361 A HA -0.198 4.120 4.320 -0.003 0.000 0.220 361 A C 1.923 179.467 177.584 -0.067 0.000 1.171 361 A CA 2.150 54.164 52.037 -0.038 0.000 0.640 361 A CB -1.354 17.638 19.000 -0.013 0.000 0.811 361 A HN 0.624 nan 8.150 nan 0.000 0.451 362 S N -1.065 114.596 115.700 -0.065 0.000 2.603 362 S HA 0.075 4.543 4.470 -0.003 0.000 0.220 362 S C 0.556 175.095 174.600 -0.102 0.000 0.967 362 S CA 0.417 58.575 58.200 -0.069 0.000 0.920 362 S CB -0.837 62.334 63.200 -0.048 0.000 0.773 362 S HN 0.342 nan 8.310 nan 0.000 0.529 363 T N 5.398 119.864 114.554 -0.146 0.000 2.829 363 T HA 0.216 4.564 4.350 -0.003 0.000 0.293 363 T C -2.533 172.024 174.700 -0.237 0.000 0.970 363 T CA -0.603 61.379 62.100 -0.197 0.000 1.168 363 T CB 0.392 69.096 68.868 -0.273 0.000 0.911 363 T HN 0.249 nan 8.240 nan 0.000 0.535 364 P HA 0.122 nan 4.420 nan 0.000 0.269 364 P C -0.026 177.127 177.300 -0.246 0.000 1.209 364 P CA -0.358 62.642 63.100 -0.167 0.000 0.776 364 P CB 0.422 32.059 31.700 -0.106 0.000 0.876 365 L N 3.397 124.491 121.223 -0.215 0.000 2.453 365 L HA 0.148 4.486 4.340 -0.003 0.000 0.272 365 L C 0.992 177.774 176.870 -0.147 0.000 1.182 365 L CA 0.476 55.172 54.840 -0.239 0.000 0.858 365 L CB 0.049 42.027 42.059 -0.134 0.000 1.120 365 L HN 0.268 nan 8.230 nan 0.000 0.474 366 K N 2.603 122.928 120.400 -0.125 0.000 2.443 366 K HA 0.272 4.590 4.320 -0.003 0.000 0.251 366 K C 0.288 176.870 176.600 -0.029 0.000 0.972 366 K CA -0.849 55.413 56.287 -0.042 0.000 0.833 366 K CB 1.921 34.415 32.500 -0.010 0.000 1.317 366 K HN 0.456 nan 8.250 nan 0.000 0.441 367 Q N 0.872 120.672 119.800 0.000 0.000 2.030 367 Q HA -0.225 4.113 4.340 -0.003 0.000 0.204 367 Q C 1.502 177.541 176.000 0.064 0.000 0.986 367 Q CA 1.911 57.717 55.803 0.005 0.000 0.843 367 Q CB 0.105 28.972 28.738 0.215 0.000 0.904 367 Q HN 0.585 nan 8.270 nan 0.000 0.420 368 E N 0.264 120.548 120.200 0.140 0.000 2.058 368 E HA -0.202 4.146 4.350 -0.003 0.000 0.194 368 E C 1.564 178.213 176.600 0.081 0.000 0.997 368 E CA 1.432 57.923 56.400 0.152 0.000 0.801 368 E CB -0.429 29.339 29.700 0.113 0.000 0.746 368 E HN 0.410 nan 8.360 nan 0.000 0.450 369 W N 0.535 121.763 121.300 -0.120 0.000 2.335 369 W HA -0.238 4.420 4.660 -0.003 0.000 0.311 369 W C 2.354 178.675 176.519 -0.329 0.000 1.213 369 W CA 2.460 59.695 57.345 -0.184 0.000 1.274 369 W CB -0.365 28.982 29.460 -0.189 0.000 1.148 369 W HN 0.156 nan 8.180 nan 0.000 0.498 370 M N -0.682 118.794 119.600 -0.208 0.000 2.086 370 M HA -0.210 4.268 4.480 -0.003 0.000 0.261 370 M C 1.904 177.743 176.300 -0.768 0.000 1.067 370 M CA 2.536 57.395 55.300 -0.734 0.000 1.116 370 M CB -0.760 31.286 32.600 -0.924 0.000 1.348 370 M HN 0.167 nan 8.290 nan 0.000 0.407 371 W N 0.172 121.291 121.300 -0.302 0.000 2.374 371 W HA -0.157 4.501 4.660 -0.003 0.000 0.288 371 W C 2.012 178.377 176.519 -0.258 0.000 1.218 371 W CA 0.764 57.949 57.345 -0.267 0.000 1.245 371 W CB -0.687 28.660 29.460 -0.188 0.000 1.126 371 W HN 0.358 nan 8.180 nan 0.000 0.545 372 N N 0.224 118.849 118.700 -0.125 0.000 2.409 372 N HA -0.150 4.588 4.740 -0.003 0.000 0.179 372 N C 1.618 176.933 175.510 -0.325 0.000 1.032 372 N CA 1.076 54.010 53.050 -0.193 0.000 0.898 372 N CB -0.097 38.268 38.487 -0.204 0.000 0.971 372 N HN 0.072 nan 8.380 nan 0.000 0.441 373 Q N -0.510 118.953 119.800 -0.562 0.000 2.339 373 Q HA 0.170 4.508 4.340 -0.003 0.000 0.205 373 Q C 1.628 177.546 176.000 -0.137 0.000 0.925 373 Q CA 0.288 55.759 55.803 -0.554 0.000 0.898 373 Q CB -0.173 27.837 28.738 -1.214 0.000 1.013 373 Q HN 0.322 nan 8.270 nan 0.000 0.504 374 L N -0.104 121.073 121.223 -0.075 0.000 2.127 374 L HA -0.031 4.307 4.340 -0.003 0.000 0.211 374 L C 1.862 178.864 176.870 0.219 0.000 1.089 374 L CA 2.316 57.270 54.840 0.189 0.000 0.757 374 L CB -1.018 41.099 42.059 0.096 0.000 0.899 374 L HN 0.305 nan 8.230 nan 0.000 0.434 375 G N -0.768 108.105 108.800 0.122 0.000 2.485 375 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.221 375 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.221 375 G C 1.388 176.353 174.900 0.109 0.000 1.115 375 G CA 0.908 46.079 45.100 0.118 0.000 0.751 375 G HN 0.493 nan 8.290 nan 0.000 0.567 376 N N -0.097 118.677 118.700 0.125 0.000 2.244 376 N HA -0.070 4.668 4.740 -0.003 0.000 0.183 376 N C 1.612 177.234 175.510 0.186 0.000 1.016 376 N CA 0.666 53.795 53.050 0.132 0.000 0.866 376 N CB -0.381 38.188 38.487 0.137 0.000 0.980 376 N HN 0.415 nan 8.380 nan 0.000 0.430 377 F N 1.601 121.605 119.950 0.089 0.000 2.270 377 F HA 0.210 4.735 4.527 -0.003 0.000 0.295 377 F C 0.617 176.433 175.800 0.027 0.000 1.087 377 F CA -0.001 58.041 58.000 0.071 0.000 1.365 377 F CB -0.233 38.825 39.000 0.097 0.000 1.056 377 F HN -0.180 nan 8.300 nan 0.000 0.506 378 L N 2.308 123.434 121.223 -0.161 0.000 2.483 378 L HA 0.111 4.449 4.340 -0.003 0.000 0.275 378 L C 0.066 176.786 176.870 -0.249 0.000 1.220 378 L CA 0.090 54.753 54.840 -0.294 0.000 0.833 378 L CB 0.283 42.292 42.059 -0.083 0.000 1.102 378 L HN 0.288 nan 8.230 nan 0.000 0.490 379 Q N 1.042 120.680 119.800 -0.271 0.000 2.451 379 Q HA 0.422 4.760 4.340 -0.003 0.000 0.281 379 Q C -1.178 174.738 176.000 -0.141 0.000 1.099 379 Q CA -1.036 54.660 55.803 -0.178 0.000 0.806 379 Q CB 1.846 30.473 28.738 -0.186 0.000 1.419 379 Q HN 0.472 nan 8.270 nan 0.000 0.427 380 E N -0.031 120.112 120.200 -0.095 0.000 2.502 380 E HA 0.147 4.495 4.350 -0.003 0.000 0.261 380 E C 0.479 177.032 176.600 -0.079 0.000 0.974 380 E CA 1.487 57.841 56.400 -0.077 0.000 0.936 380 E CB 0.202 29.871 29.700 -0.051 0.000 0.926 380 E HN 0.956 nan 8.360 nan 0.000 0.459 381 G N 3.184 111.940 108.800 -0.073 0.000 2.217 381 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.246 381 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.246 381 G C -0.060 174.799 174.900 -0.068 0.000 0.990 381 G CA -0.017 45.049 45.100 -0.056 0.000 0.627 381 G HN 0.575 nan 8.290 nan 0.000 0.522 382 D N 0.429 120.762 120.400 -0.112 0.000 2.443 382 D HA 0.402 5.040 4.640 -0.003 0.000 0.239 382 D C 0.686 176.931 176.300 -0.091 0.000 1.136 382 D CA 0.222 54.150 54.000 -0.121 0.000 0.879 382 D CB 1.559 42.243 40.800 -0.193 0.000 1.195 382 D HN 0.199 nan 8.370 nan 0.000 0.443 383 V N 2.693 122.584 119.914 -0.037 0.000 2.383 383 V HA 0.258 4.376 4.120 -0.003 0.000 0.275 383 V C 0.233 176.337 176.094 0.016 0.000 1.036 383 V CA -0.641 61.666 62.300 0.012 0.000 0.889 383 V CB 1.599 33.434 31.823 0.020 0.000 0.985 383 V HN 0.207 nan 8.190 nan 0.000 0.459 384 V N 6.949 126.857 119.914 -0.011 0.000 2.407 384 V HA 0.519 4.637 4.120 -0.003 0.000 0.291 384 V C -0.228 175.955 176.094 0.147 0.000 1.018 384 V CA -0.333 61.992 62.300 0.041 0.000 0.842 384 V CB 1.578 33.307 31.823 -0.156 0.000 0.996 384 V HN 0.680 nan 8.190 nan 0.000 0.426 385 I N 4.016 124.720 120.570 0.223 0.000 2.433 385 I HA 0.826 4.994 4.170 -0.003 0.000 0.292 385 I C 0.116 176.406 176.117 0.288 0.000 1.001 385 I CA -0.623 60.810 61.300 0.222 0.000 1.119 385 I CB 1.990 40.083 38.000 0.156 0.000 1.289 385 I HN 0.653 nan 8.210 nan 0.000 0.438 386 A N 4.669 127.638 122.820 0.247 0.000 2.359 386 A HA 0.623 4.941 4.320 -0.003 0.000 0.303 386 A C -0.731 176.973 177.584 0.200 0.000 1.066 386 A CA -0.547 51.636 52.037 0.245 0.000 0.730 386 A CB 1.514 20.591 19.000 0.129 0.000 1.211 386 A HN 0.659 nan 8.150 nan 0.000 0.439 387 E N 1.392 121.724 120.200 0.220 0.000 2.343 387 E HA 0.420 4.768 4.350 -0.003 0.000 0.269 387 E C 0.129 176.817 176.600 0.147 0.000 1.047 387 E CA 0.182 56.695 56.400 0.188 0.000 0.874 387 E CB 0.601 30.410 29.700 0.181 0.000 1.033 387 E HN 0.569 nan 8.360 nan 0.000 0.409 388 T N 2.962 117.594 114.554 0.129 0.000 2.891 388 T HA 0.435 4.784 4.350 -0.003 0.000 0.296 388 T C 0.307 175.080 174.700 0.122 0.000 1.025 388 T CA 1.045 63.213 62.100 0.113 0.000 1.149 388 T CB -0.176 68.755 68.868 0.105 0.000 1.007 388 T HN 0.757 nan 8.240 nan 0.000 0.528 389 G N 2.538 111.427 108.800 0.149 0.000 2.316 389 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.349 389 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.349 389 G C 0.894 175.899 174.900 0.176 0.000 1.274 389 G CA 0.313 45.491 45.100 0.131 0.000 1.018 389 G HN 0.861 nan 8.290 nan 0.000 0.486 390 T N -1.678 112.965 114.554 0.149 0.000 2.803 390 T HA -0.083 4.265 4.350 -0.003 0.000 0.269 390 T C 2.396 177.196 174.700 0.166 0.000 1.052 390 T CA 2.806 65.005 62.100 0.166 0.000 1.136 390 T CB -0.467 68.533 68.868 0.220 0.000 0.864 390 T HN 0.866 nan 8.240 nan 0.000 0.467 391 S N 1.964 117.802 115.700 0.229 0.000 2.359 391 S HA 0.039 4.507 4.470 -0.003 0.000 0.224 391 S C 2.648 177.119 174.600 -0.215 0.000 1.035 391 S CA 1.147 59.433 58.200 0.144 0.000 1.018 391 S CB -0.916 62.512 63.200 0.380 0.000 0.876 391 S HN 0.806 nan 8.310 nan 0.000 0.448 392 A N 0.371 123.151 122.820 -0.066 0.000 1.969 392 A HA 0.010 4.328 4.320 -0.003 0.000 0.218 392 A C 1.842 179.189 177.584 -0.395 0.000 1.169 392 A CA 1.199 53.118 52.037 -0.196 0.000 0.635 392 A CB -0.751 18.154 19.000 -0.158 0.000 0.810 392 A HN 0.490 nan 8.150 nan 0.000 0.445 393 F N -0.034 119.717 119.950 -0.330 0.000 2.234 393 F HA 0.067 4.592 4.527 -0.003 0.000 0.296 393 F C 2.634 178.115 175.800 -0.532 0.000 1.089 393 F CA 1.012 58.797 58.000 -0.358 0.000 1.343 393 F CB -0.595 38.232 39.000 -0.289 0.000 1.040 393 F HN 0.292 nan 8.300 nan 0.000 0.498 394 G N -0.075 108.294 108.800 -0.719 0.000 2.408 394 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.217 394 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.217 394 G C 1.605 175.617 174.900 -1.480 0.000 1.150 394 G CA 0.688 44.812 45.100 -1.628 0.000 0.776 394 G HN 0.288 nan 8.290 nan 0.000 0.542 395 I N 1.507 121.330 120.570 -1.244 0.000 2.567 395 I HA -0.118 4.050 4.170 -0.003 0.000 0.257 395 I C 1.949 177.822 176.117 -0.406 0.000 1.184 395 I CA 0.701 61.628 61.300 -0.621 0.000 1.451 395 I CB -0.164 37.647 38.000 -0.315 0.000 1.089 395 I HN 0.017 nan 8.210 nan 0.000 0.441 396 N N 0.405 118.864 118.700 -0.402 0.000 2.364 396 N HA -0.191 4.547 4.740 -0.003 0.000 0.183 396 N C 1.450 176.817 175.510 -0.237 0.000 1.022 396 N CA 1.036 53.909 53.050 -0.296 0.000 0.883 396 N CB -0.213 38.129 38.487 -0.242 0.000 0.965 396 N HN 0.595 nan 8.380 nan 0.000 0.438 397 Q N -0.578 119.087 119.800 -0.225 0.000 2.360 397 Q HA 0.127 4.465 4.340 -0.003 0.000 0.202 397 Q C -0.254 175.703 176.000 -0.071 0.000 0.915 397 Q CA 0.241 55.977 55.803 -0.113 0.000 0.943 397 Q CB 0.524 29.228 28.738 -0.056 0.000 1.064 397 Q HN 0.094 nan 8.270 nan 0.000 0.511 398 T N 1.256 115.742 114.554 -0.113 0.000 2.806 398 T HA 0.191 4.539 4.350 -0.003 0.000 0.290 398 T C -0.031 174.580 174.700 -0.149 0.000 0.966 398 T CA -0.188 61.886 62.100 -0.043 0.000 1.060 398 T CB 1.435 70.353 68.868 0.083 0.000 0.927 398 T HN -0.082 nan 8.240 nan 0.000 0.485 399 T N 4.927 119.458 114.554 -0.038 0.000 2.761 399 T HA 0.358 4.706 4.350 -0.003 0.000 0.296 399 T C -0.156 174.613 174.700 0.115 0.000 0.934 399 T CA -0.292 61.788 62.100 -0.033 0.000 1.091 399 T CB -0.154 68.721 68.868 0.013 0.000 0.896 399 T HN 0.237 nan 8.240 nan 0.000 0.515 400 F N 4.481 124.386 119.950 -0.075 0.000 2.375 400 F HA 0.408 4.933 4.527 -0.003 0.000 0.333 400 F C -1.762 173.978 175.800 -0.100 0.000 1.104 400 F CA -3.252 54.696 58.000 -0.086 0.000 1.149 400 F CB 0.112 39.044 39.000 -0.113 0.000 1.190 400 F HN 0.328 nan 8.300 nan 0.000 0.533 401 P HA 0.044 nan 4.420 nan 0.000 0.272 401 P C -0.385 176.912 177.300 -0.007 0.000 1.240 401 P CA -0.334 62.772 63.100 0.009 0.000 0.791 401 P CB 0.469 32.147 31.700 -0.036 0.000 0.978 402 N N 1.609 120.293 118.700 -0.026 0.000 2.374 402 N HA -0.055 4.683 4.740 -0.003 0.000 0.241 402 N C 0.601 176.088 175.510 -0.037 0.000 1.262 402 N CA 0.542 53.573 53.050 -0.031 0.000 0.880 402 N CB -0.865 37.608 38.487 -0.023 0.000 1.105 402 N HN 0.504 nan 8.380 nan 0.000 0.438 403 N N -0.859 117.821 118.700 -0.034 0.000 2.738 403 N HA -0.188 4.550 4.740 -0.003 0.000 0.249 403 N C -1.426 174.054 175.510 -0.050 0.000 1.047 403 N CA 0.721 53.754 53.050 -0.029 0.000 0.707 403 N CB -1.137 37.336 38.487 -0.022 0.000 0.937 403 N HN 0.482 nan 8.380 nan 0.000 0.545 404 T N 1.500 116.003 114.554 -0.084 0.000 2.794 404 T HA 0.242 4.590 4.350 -0.003 0.000 0.280 404 T C -0.527 174.086 174.700 -0.144 0.000 0.987 404 T CA -0.303 61.684 62.100 -0.188 0.000 0.993 404 T CB 0.782 69.389 68.868 -0.435 0.000 0.939 404 T HN 0.220 nan 8.240 nan 0.000 0.449 405 Y N 2.456 122.648 120.300 -0.180 0.000 2.404 405 Y HA 0.512 5.060 4.550 -0.003 0.000 0.344 405 Y C 0.715 176.545 175.900 -0.116 0.000 0.970 405 Y CA -0.504 57.535 58.100 -0.102 0.000 1.180 405 Y CB 0.485 38.906 38.460 -0.064 0.000 1.138 405 Y HN 0.790 nan 8.280 nan 0.000 0.510 406 G N 6.535 115.234 108.800 -0.167 0.000 2.377 406 G HA2 0.519 4.477 3.960 -0.003 0.000 0.299 406 G HA3 0.519 4.477 3.960 -0.003 0.000 0.299 406 G C -1.043 173.943 174.900 0.142 0.000 1.150 406 G CA -0.612 44.514 45.100 0.044 0.000 0.847 406 G HN 0.695 nan 8.290 nan 0.000 0.501 407 I N 1.405 122.112 120.570 0.228 0.000 2.439 407 I HA 0.382 4.550 4.170 -0.003 0.000 0.285 407 I C -0.211 176.044 176.117 0.229 0.000 1.021 407 I CA -0.470 60.992 61.300 0.269 0.000 1.091 407 I CB 2.097 40.282 38.000 0.307 0.000 1.242 407 I HN 0.446 nan 8.210 nan 0.000 0.439 408 S N 5.491 121.300 115.700 0.180 0.000 2.720 408 S HA 0.216 4.684 4.470 -0.003 0.000 0.278 408 S C -0.629 174.022 174.600 0.085 0.000 1.172 408 S CA -0.528 57.749 58.200 0.128 0.000 1.019 408 S CB 1.518 64.739 63.200 0.035 0.000 1.049 408 S HN 0.674 nan 8.310 nan 0.000 0.483 409 Q N 4.840 124.684 119.800 0.073 0.000 3.181 409 Q HA 0.235 4.573 4.340 -0.003 0.000 0.293 409 Q C 0.753 176.761 176.000 0.013 0.000 1.406 409 Q CA -0.237 55.541 55.803 -0.041 0.000 1.026 409 Q CB -0.099 28.455 28.738 -0.306 0.000 1.630 409 Q HN 0.750 nan 8.270 nan 0.000 0.553 410 V N 1.973 121.900 119.914 0.022 0.000 2.407 410 V HA -0.257 3.861 4.120 -0.003 0.000 0.248 410 V C 1.801 177.941 176.094 0.076 0.000 1.055 410 V CA 1.398 63.723 62.300 0.041 0.000 1.049 410 V CB -0.390 31.427 31.823 -0.010 0.000 0.662 410 V HN 0.583 nan 8.190 nan 0.000 0.455 411 L N -0.715 120.546 121.223 0.064 0.000 2.071 411 L HA -0.020 4.318 4.340 -0.003 0.000 0.201 411 L C 2.141 179.086 176.870 0.125 0.000 1.076 411 L CA 1.929 56.814 54.840 0.074 0.000 0.755 411 L CB -0.803 41.325 42.059 0.115 0.000 0.915 411 L HN 0.454 nan 8.230 nan 0.000 0.445 412 W N 0.879 122.145 121.300 -0.058 0.000 2.379 412 W HA -0.002 4.656 4.660 -0.004 0.000 0.307 412 W C 1.250 177.744 176.519 -0.042 0.000 1.200 412 W CA 1.300 58.611 57.345 -0.055 0.000 1.297 412 W CB -0.082 29.326 29.460 -0.085 0.000 1.140 412 W HN 0.454 nan 8.180 nan 0.000 0.507 413 G N 1.568 110.346 108.800 -0.036 0.000 2.273 413 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.280 413 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.280 413 G C -0.068 174.742 174.900 -0.151 0.000 1.047 413 G CA 0.544 45.610 45.100 -0.057 0.000 0.869 413 G HN 0.300 nan 8.290 nan 0.000 0.502 414 S N 0.170 115.779 115.700 -0.151 0.000 2.411 414 S HA 0.546 5.014 4.470 -0.003 0.000 0.304 414 S C 1.136 175.750 174.600 0.022 0.000 1.098 414 S CA -0.395 57.760 58.200 -0.074 0.000 1.068 414 S CB -0.331 62.951 63.200 0.137 0.000 1.032 414 S HN 1.121 nan 8.310 nan 0.000 0.511 415 I N 2.727 123.306 120.570 0.015 0.000 2.752 415 I HA 0.532 4.700 4.170 -0.003 0.000 0.287 415 I C 1.325 177.484 176.117 0.069 0.000 1.188 415 I CA 0.605 61.929 61.300 0.040 0.000 1.427 415 I CB 0.030 38.031 38.000 0.001 0.000 1.365 415 I HN 0.766 nan 8.210 nan 0.000 0.585 416 G N 4.512 113.349 108.800 0.061 0.000 2.279 416 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.223 416 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.223 416 G C 0.540 175.355 174.900 -0.142 0.000 1.015 416 G CA 0.485 45.625 45.100 0.067 0.000 0.621 416 G HN 0.907 nan 8.290 nan 0.000 0.506 417 F N 3.196 122.766 119.950 -0.634 0.000 2.085 417 F HA -0.195 4.331 4.527 -0.003 0.000 0.299 417 F C 2.798 178.338 175.800 -0.435 0.000 1.096 417 F CA 3.524 60.842 58.000 -1.136 0.000 1.227 417 F CB -0.680 37.946 39.000 -0.623 0.000 0.983 417 F HN 0.474 nan 8.300 nan 0.000 0.482 418 T N -3.363 110.994 114.554 -0.328 0.000 2.995 418 T HA -0.117 4.231 4.350 -0.003 0.000 0.269 418 T C 1.798 176.367 174.700 -0.218 0.000 1.091 418 T CA 1.496 63.392 62.100 -0.341 0.000 1.128 418 T CB -1.116 67.733 68.868 -0.031 0.000 0.891 418 T HN 0.359 nan 8.240 nan 0.000 0.492 419 T N 1.488 115.980 114.554 -0.104 0.000 2.777 419 T HA 0.071 4.419 4.350 -0.003 0.000 0.266 419 T C 2.294 176.967 174.700 -0.046 0.000 1.040 419 T CA 1.258 63.347 62.100 -0.018 0.000 1.141 419 T CB -1.008 67.900 68.868 0.067 0.000 0.868 419 T HN 0.593 nan 8.240 nan 0.000 0.444 420 G N 1.195 109.965 108.800 -0.051 0.000 2.404 420 G HA2 0.006 3.964 3.960 -0.003 0.000 0.215 420 G HA3 0.006 3.964 3.960 -0.003 0.000 0.215 420 G C 1.874 176.666 174.900 -0.179 0.000 1.174 420 G CA 0.782 45.866 45.100 -0.028 0.000 0.780 420 G HN 0.573 nan 8.290 nan 0.000 0.537 421 A N 0.292 122.850 122.820 -0.436 0.000 1.940 421 A HA -0.033 4.285 4.320 -0.003 0.000 0.219 421 A C 2.508 179.961 177.584 -0.219 0.000 1.176 421 A CA 2.464 54.216 52.037 -0.476 0.000 0.631 421 A CB -0.926 17.474 19.000 -0.999 0.000 0.814 421 A HN 0.304 nan 8.150 nan 0.000 0.446 422 T N 0.032 114.487 114.554 -0.164 0.000 2.746 422 T HA -0.143 4.205 4.350 -0.003 0.000 0.267 422 T C 1.838 176.510 174.700 -0.047 0.000 1.039 422 T CA 1.508 63.571 62.100 -0.062 0.000 1.142 422 T CB -0.389 68.466 68.868 -0.022 0.000 0.866 422 T HN 0.368 nan 8.240 nan 0.000 0.444 423 L N 1.344 122.539 121.223 -0.046 0.000 2.012 423 L HA 0.028 4.366 4.340 -0.003 0.000 0.210 423 L C 2.560 179.483 176.870 0.088 0.000 1.073 423 L CA 2.220 57.041 54.840 -0.031 0.000 0.748 423 L CB -1.152 40.932 42.059 0.041 0.000 0.891 423 L HN 0.284 nan 8.230 nan 0.000 0.431 424 G N -1.261 107.595 108.800 0.094 0.000 2.421 424 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.216 424 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.216 424 G C 1.598 176.662 174.900 0.274 0.000 1.171 424 G CA 0.797 46.037 45.100 0.232 0.000 0.775 424 G HN 0.655 nan 8.290 nan 0.000 0.543 425 A N 1.088 123.948 122.820 0.067 0.000 1.933 425 A HA 0.269 4.587 4.320 -0.003 0.000 0.218 425 A C 2.782 180.376 177.584 0.017 0.000 1.175 425 A CA 2.230 54.266 52.037 -0.001 0.000 0.628 425 A CB -0.685 18.292 19.000 -0.038 0.000 0.814 425 A HN 0.763 nan 8.150 nan 0.000 0.444 426 A N -1.196 121.631 122.820 0.013 0.000 1.898 426 A HA 0.067 4.385 4.320 -0.003 0.000 0.216 426 A C 1.906 179.488 177.584 -0.003 0.000 1.181 426 A CA 1.388 53.403 52.037 -0.037 0.000 0.620 426 A CB -0.684 18.246 19.000 -0.117 0.000 0.819 426 A HN 0.419 nan 8.150 nan 0.000 0.442 427 F N 0.329 120.335 119.950 0.094 0.000 2.095 427 F HA -0.133 4.392 4.527 -0.003 0.000 0.298 427 F C 2.827 178.686 175.800 0.098 0.000 1.104 427 F CA 1.054 59.116 58.000 0.103 0.000 1.232 427 F CB -0.774 38.348 39.000 0.204 0.000 0.987 427 F HN 0.258 nan 8.300 nan 0.000 0.475 428 A N -0.257 122.706 122.820 0.239 0.000 1.898 428 A HA -0.032 4.286 4.320 -0.003 0.000 0.216 428 A C 2.405 179.935 177.584 -0.090 0.000 1.181 428 A CA 1.727 53.666 52.037 -0.164 0.000 0.620 428 A CB -1.328 17.338 19.000 -0.556 0.000 0.819 428 A HN 0.309 nan 8.150 nan 0.000 0.442 429 A N -0.352 122.439 122.820 -0.049 0.000 1.902 429 A HA -0.195 4.123 4.320 -0.003 0.000 0.217 429 A C 2.033 179.612 177.584 -0.009 0.000 1.181 429 A CA 1.791 53.802 52.037 -0.043 0.000 0.623 429 A CB -0.584 18.396 19.000 -0.033 0.000 0.818 429 A HN 0.667 nan 8.150 nan 0.000 0.443 430 E N -0.051 120.163 120.200 0.024 0.000 2.085 430 E HA -0.260 4.088 4.350 -0.003 0.000 0.194 430 E C 1.849 178.473 176.600 0.040 0.000 0.994 430 E CA 1.629 58.053 56.400 0.041 0.000 0.801 430 E CB -0.144 29.598 29.700 0.070 0.000 0.743 430 E HN 0.771 nan 8.360 nan 0.000 0.453 431 E N -0.068 120.159 120.200 0.044 0.000 2.150 431 E HA -0.132 4.216 4.350 -0.003 0.000 0.193 431 E C 2.104 178.704 176.600 -0.000 0.000 0.985 431 E CA 0.927 57.344 56.400 0.029 0.000 0.814 431 E CB 0.056 29.780 29.700 0.039 0.000 0.752 431 E HN 0.380 nan 8.360 nan 0.000 0.466 432 I N 0.274 120.831 120.570 -0.021 0.000 2.339 432 I HA -0.071 4.097 4.170 -0.003 0.000 0.245 432 I C 0.514 176.622 176.117 -0.015 0.000 1.096 432 I CA 0.608 61.890 61.300 -0.029 0.000 1.408 432 I CB 0.505 38.473 38.000 -0.053 0.000 1.092 432 I HN -0.024 nan 8.210 nan 0.000 0.423 433 D N -0.839 119.554 120.400 -0.011 0.000 2.369 433 D HA 0.141 4.779 4.640 -0.003 0.000 0.212 433 D C -2.269 174.032 176.300 0.001 0.000 1.326 433 D CA -1.427 52.570 54.000 -0.005 0.000 0.933 433 D CB 1.459 42.252 40.800 -0.011 0.000 1.516 433 D HN -0.224 nan 8.370 nan 0.000 0.557 434 P HA -0.104 nan 4.420 nan 0.000 0.223 434 P C 0.877 178.184 177.300 0.011 0.000 1.144 434 P CA 0.785 63.894 63.100 0.015 0.000 0.783 434 P CB 0.369 32.081 31.700 0.021 0.000 0.771 435 K N -0.744 119.660 120.400 0.006 0.000 2.426 435 K HA 0.084 4.402 4.320 -0.003 0.000 0.193 435 K C 0.569 177.169 176.600 0.001 0.000 1.028 435 K CA 0.199 56.489 56.287 0.005 0.000 1.047 435 K CB -0.101 32.399 32.500 0.000 0.000 0.821 435 K HN 0.274 nan 8.250 nan 0.000 0.513 436 K N 1.896 122.294 120.400 -0.003 0.000 2.416 436 K HA 0.095 4.413 4.320 -0.003 0.000 0.283 436 K C 0.108 176.714 176.600 0.010 0.000 1.037 436 K CA 0.171 56.452 56.287 -0.011 0.000 0.995 436 K CB 0.617 33.105 32.500 -0.019 0.000 0.938 436 K HN -0.011 nan 8.250 nan 0.000 0.475 437 R N 1.459 121.963 120.500 0.008 0.000 2.457 437 R HA 0.372 4.710 4.340 -0.003 0.000 0.284 437 R C -0.594 175.745 176.300 0.066 0.000 1.024 437 R CA -0.820 55.322 56.100 0.070 0.000 1.025 437 R CB 1.142 31.467 30.300 0.042 0.000 1.063 437 R HN 0.221 nan 8.270 nan 0.000 0.493 438 V N 4.417 124.416 119.914 0.142 0.000 2.444 438 V HA 0.417 4.535 4.120 -0.003 0.000 0.294 438 V C -0.269 175.970 176.094 0.242 0.000 1.022 438 V CA -0.599 61.779 62.300 0.130 0.000 0.850 438 V CB 1.540 33.409 31.823 0.076 0.000 0.992 438 V HN 0.601 nan 8.190 nan 0.000 0.426 439 I N 5.906 126.612 120.570 0.227 0.000 2.418 439 I HA 0.458 4.626 4.170 -0.003 0.000 0.287 439 I C -0.902 175.420 176.117 0.341 0.000 1.008 439 I CA -0.615 60.893 61.300 0.346 0.000 1.104 439 I CB 1.895 40.098 38.000 0.338 0.000 1.264 439 I HN 0.420 nan 8.210 nan 0.000 0.438 440 L N 7.294 128.714 121.223 0.329 0.000 2.322 440 L HA 0.598 4.936 4.340 -0.003 0.000 0.281 440 L C -1.559 175.435 176.870 0.207 0.000 1.014 440 L CA 0.051 55.055 54.840 0.274 0.000 0.815 440 L CB 1.033 43.195 42.059 0.172 0.000 1.247 440 L HN 0.267 nan 8.230 nan 0.000 0.421 441 F N 6.485 126.627 119.950 0.320 0.000 2.375 441 F HA 0.556 5.081 4.527 -0.003 0.000 0.361 441 F C -0.035 175.933 175.800 0.280 0.000 1.117 441 F CA -0.267 57.945 58.000 0.352 0.000 1.037 441 F CB 1.371 40.635 39.000 0.441 0.000 1.192 441 F HN 0.363 nan 8.300 nan 0.000 0.452 442 I N 2.225 122.980 120.570 0.308 0.000 2.608 442 I HA 0.698 4.866 4.170 -0.003 0.000 0.295 442 I C 0.177 176.410 176.117 0.194 0.000 1.049 442 I CA -0.549 60.885 61.300 0.224 0.000 1.063 442 I CB 1.585 39.672 38.000 0.145 0.000 1.248 442 I HN 0.588 nan 8.210 nan 0.000 0.424 443 G N 3.797 112.704 108.800 0.179 0.000 2.569 443 G HA2 0.087 4.045 3.960 -0.003 0.000 0.249 443 G HA3 0.087 4.045 3.960 -0.003 0.000 0.249 443 G C 0.637 175.584 174.900 0.078 0.000 1.216 443 G CA 0.103 45.291 45.100 0.146 0.000 0.845 443 G HN 0.816 nan 8.290 nan 0.000 0.568 444 D N 0.744 121.169 120.400 0.041 0.000 2.149 444 D HA -0.123 4.515 4.640 -0.003 0.000 0.198 444 D C 2.144 178.453 176.300 0.014 0.000 0.990 444 D CA 1.532 55.532 54.000 -0.000 0.000 0.839 444 D CB -0.877 39.956 40.800 0.054 0.000 0.948 444 D HN 0.466 nan 8.370 nan 0.000 0.460 445 G N 0.147 109.013 108.800 0.109 0.000 2.404 445 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.215 445 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.215 445 G C 1.866 176.878 174.900 0.187 0.000 1.174 445 G CA 1.050 46.304 45.100 0.256 0.000 0.780 445 G HN 0.363 nan 8.290 nan 0.000 0.537 446 S N 0.424 116.206 115.700 0.137 0.000 2.382 446 S HA -0.116 4.352 4.470 -0.003 0.000 0.228 446 S C 2.165 176.827 174.600 0.103 0.000 1.027 446 S CA 1.086 59.346 58.200 0.101 0.000 0.991 446 S CB -0.301 62.957 63.200 0.097 0.000 0.823 446 S HN 0.249 nan 8.310 nan 0.000 0.469 447 L N 2.143 123.420 121.223 0.090 0.000 2.129 447 L HA -0.173 4.165 4.340 -0.003 0.000 0.212 447 L C 2.160 179.129 176.870 0.165 0.000 1.087 447 L CA 1.743 56.659 54.840 0.126 0.000 0.757 447 L CB -0.690 41.440 42.059 0.117 0.000 0.896 447 L HN 0.312 nan 8.230 nan 0.000 0.434 448 Q N -1.188 118.622 119.800 0.016 0.000 2.170 448 Q HA -0.188 4.151 4.340 -0.003 0.000 0.203 448 Q C 2.098 178.244 176.000 0.242 0.000 0.976 448 Q CA 1.341 57.142 55.803 -0.005 0.000 0.858 448 Q CB -0.202 28.320 28.738 -0.360 0.000 0.907 448 Q HN 0.433 nan 8.270 nan 0.000 0.433 449 L N -0.122 121.214 121.223 0.190 0.000 2.217 449 L HA -0.082 4.256 4.340 -0.003 0.000 0.211 449 L C 1.861 178.872 176.870 0.235 0.000 1.107 449 L CA 1.661 56.626 54.840 0.209 0.000 0.783 449 L CB -0.085 42.087 42.059 0.188 0.000 0.919 449 L HN 0.285 nan 8.230 nan 0.000 0.442 450 T N -6.628 108.070 114.554 0.240 0.000 3.399 450 T HA 0.125 4.473 4.350 -0.003 0.000 0.305 450 T C 1.222 176.046 174.700 0.207 0.000 0.983 450 T CA 0.211 62.447 62.100 0.226 0.000 0.967 450 T CB -0.283 68.737 68.868 0.253 0.000 1.186 450 T HN -0.119 nan 8.240 nan 0.000 0.504 451 V N 2.564 122.648 119.914 0.283 0.000 2.469 451 V HA -0.220 3.898 4.120 -0.003 0.000 0.251 451 V C 2.753 178.978 176.094 0.219 0.000 1.064 451 V CA 2.552 65.060 62.300 0.347 0.000 1.066 451 V CB -0.355 31.815 31.823 0.579 0.000 0.667 451 V HN 0.743 nan 8.190 nan 0.000 0.461 452 Q N -0.576 119.258 119.800 0.056 0.000 2.364 452 Q HA -0.240 4.098 4.340 -0.003 0.000 0.207 452 Q C 1.738 177.553 176.000 -0.309 0.000 0.970 452 Q CA 1.788 57.396 55.803 -0.326 0.000 0.888 452 Q CB -0.506 28.098 28.738 -0.224 0.000 0.951 452 Q HN 0.614 nan 8.270 nan 0.000 0.469 453 E N 1.145 121.298 120.200 -0.079 0.000 2.418 453 E HA 0.044 4.392 4.350 -0.003 0.000 0.197 453 E C 1.720 178.297 176.600 -0.039 0.000 1.026 453 E CA 0.280 56.655 56.400 -0.041 0.000 0.862 453 E CB -0.327 29.392 29.700 0.032 0.000 0.799 453 E HN 0.495 nan 8.360 nan 0.000 0.518 454 I N -0.376 120.178 120.570 -0.027 0.000 2.361 454 I HA -0.297 3.871 4.170 -0.003 0.000 0.251 454 I C 2.349 178.459 176.117 -0.012 0.000 1.133 454 I CA 1.097 62.424 61.300 0.045 0.000 1.413 454 I CB -0.371 37.763 38.000 0.223 0.000 1.073 454 I HN 0.124 nan 8.210 nan 0.000 0.424 455 S N 0.520 116.081 115.700 -0.231 0.000 2.365 455 S HA -0.237 4.231 4.470 -0.003 0.000 0.225 455 S C 2.050 176.622 174.600 -0.047 0.000 1.039 455 S CA 2.487 60.563 58.200 -0.206 0.000 1.033 455 S CB -0.386 62.547 63.200 -0.445 0.000 0.887 455 S HN 0.478 nan 8.310 nan 0.000 0.447 456 T N 2.140 116.687 114.554 -0.012 0.000 2.904 456 T HA 0.053 4.401 4.350 -0.003 0.000 0.267 456 T C 1.826 176.614 174.700 0.147 0.000 1.059 456 T CA 1.424 63.597 62.100 0.121 0.000 1.137 456 T CB -0.278 68.686 68.868 0.160 0.000 0.879 456 T HN 0.428 nan 8.240 nan 0.000 0.467 457 M N 0.470 120.094 119.600 0.041 0.000 2.086 457 M HA 0.008 4.486 4.480 -0.003 0.000 0.261 457 M C 2.178 178.493 176.300 0.025 0.000 1.067 457 M CA 1.694 56.986 55.300 -0.015 0.000 1.116 457 M CB -0.648 31.934 32.600 -0.031 0.000 1.348 457 M HN 0.188 nan 8.290 nan 0.000 0.407 458 I N 0.319 120.906 120.570 0.029 0.000 2.226 458 I HA -0.305 3.863 4.170 -0.003 0.000 0.245 458 I C 2.682 178.808 176.117 0.014 0.000 1.100 458 I CA 1.438 62.751 61.300 0.023 0.000 1.374 458 I CB -0.539 37.475 38.000 0.024 0.000 1.057 458 I HN 0.335 nan 8.210 nan 0.000 0.413 459 R N 0.275 120.780 120.500 0.007 0.000 2.152 459 R HA -0.174 4.164 4.340 -0.003 0.000 0.232 459 R C 1.377 177.547 176.300 -0.217 0.000 1.117 459 R CA 1.444 57.481 56.100 -0.105 0.000 0.981 459 R CB -0.611 29.614 30.300 -0.126 0.000 0.870 459 R HN 0.386 nan 8.270 nan 0.000 0.451 460 W N 0.612 121.921 121.300 0.014 0.000 3.239 460 W HA 0.376 5.035 4.660 -0.003 0.000 0.348 460 W C 0.708 177.219 176.519 -0.012 0.000 1.183 460 W CA 0.290 57.656 57.345 0.034 0.000 1.819 460 W CB 0.769 30.274 29.460 0.075 0.000 1.091 460 W HN 0.386 nan 8.180 nan 0.000 0.629 461 G N 1.613 110.485 108.800 0.119 0.000 2.249 461 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.273 461 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.273 461 G C 0.078 175.005 174.900 0.045 0.000 1.036 461 G CA -0.085 45.055 45.100 0.067 0.000 0.824 461 G HN 0.194 nan 8.290 nan 0.000 0.504 462 L N -1.143 120.087 121.223 0.011 0.000 2.417 462 L HA 0.427 4.765 4.340 -0.003 0.000 0.268 462 L C 1.111 177.945 176.870 -0.061 0.000 1.158 462 L CA -0.005 54.797 54.840 -0.063 0.000 0.819 462 L CB 0.872 42.815 42.059 -0.195 0.000 1.112 462 L HN 0.106 nan 8.230 nan 0.000 0.458 463 K N 2.227 122.585 120.400 -0.069 0.000 3.202 463 K HA 0.270 4.588 4.320 -0.003 0.000 0.206 463 K C -2.432 174.083 176.600 -0.141 0.000 1.142 463 K CA -1.290 54.934 56.287 -0.106 0.000 0.979 463 K CB 0.404 32.842 32.500 -0.103 0.000 0.863 463 K HN 0.336 nan 8.250 nan 0.000 0.479 464 P HA -0.017 nan 4.420 nan 0.000 0.274 464 P C -0.831 176.412 177.300 -0.095 0.000 1.246 464 P CA -0.146 62.951 63.100 -0.005 0.000 0.795 464 P CB 0.533 32.247 31.700 0.024 0.000 1.006 465 Y N 0.513 120.817 120.300 0.007 0.000 2.383 465 Y HA 0.307 4.855 4.550 -0.003 0.000 0.344 465 Y C 0.585 176.465 175.900 -0.033 0.000 0.986 465 Y CA -0.238 57.834 58.100 -0.046 0.000 1.175 465 Y CB 0.434 38.962 38.460 0.114 0.000 1.152 465 Y HN 0.033 nan 8.280 nan 0.000 0.511 466 L N 5.642 126.839 121.223 -0.044 0.000 2.297 466 L HA 0.386 4.724 4.340 -0.003 0.000 0.277 466 L C -1.002 175.776 176.870 -0.154 0.000 1.040 466 L CA -0.341 54.483 54.840 -0.027 0.000 0.867 466 L CB -0.020 42.032 42.059 -0.011 0.000 1.244 466 L HN 0.498 nan 8.230 nan 0.000 0.433 467 F N 2.349 122.174 119.950 -0.209 0.000 2.421 467 F HA 0.312 4.837 4.527 -0.003 0.000 0.358 467 F C 0.375 176.071 175.800 -0.173 0.000 1.115 467 F CA -0.526 57.283 58.000 -0.319 0.000 1.160 467 F CB 1.297 39.726 39.000 -0.952 0.000 1.123 467 F HN 0.058 nan 8.300 nan 0.000 0.508 468 V N 5.710 125.653 119.914 0.047 0.000 2.370 468 V HA 0.251 4.369 4.120 -0.003 0.000 0.283 468 V C 0.060 176.184 176.094 0.050 0.000 1.023 468 V CA -0.822 61.475 62.300 -0.005 0.000 0.857 468 V CB 1.500 33.207 31.823 -0.194 0.000 0.985 468 V HN 0.517 nan 8.190 nan 0.000 0.443 469 L N 4.837 126.128 121.223 0.114 0.000 2.334 469 L HA 0.355 4.693 4.340 -0.003 0.000 0.286 469 L C 0.510 177.428 176.870 0.080 0.000 1.108 469 L CA -0.159 54.770 54.840 0.148 0.000 0.875 469 L CB 0.190 42.390 42.059 0.234 0.000 1.246 469 L HN 0.579 nan 8.230 nan 0.000 0.439 470 N N 3.714 122.454 118.700 0.068 0.000 2.482 470 N HA 0.022 4.760 4.740 -0.003 0.000 0.242 470 N C 0.143 175.689 175.510 0.060 0.000 1.100 470 N CA -0.217 52.880 53.050 0.079 0.000 0.946 470 N CB 0.423 38.991 38.487 0.135 0.000 1.227 470 N HN 0.532 nan 8.380 nan 0.000 0.508 471 N N 1.647 120.370 118.700 0.038 0.000 2.338 471 N HA 0.096 4.834 4.740 -0.003 0.000 0.251 471 N C -0.593 174.883 175.510 -0.057 0.000 1.199 471 N CA -0.460 52.585 53.050 -0.008 0.000 0.879 471 N CB 0.076 38.563 38.487 0.001 0.000 1.159 471 N HN 0.262 nan 8.380 nan 0.000 0.514 472 D N -0.415 119.962 120.400 -0.038 0.000 2.737 472 D HA -0.059 4.579 4.640 -0.003 0.000 0.238 472 D C 0.479 176.699 176.300 -0.134 0.000 1.157 472 D CA 1.888 55.840 54.000 -0.080 0.000 0.694 472 D CB -1.239 39.506 40.800 -0.092 0.000 1.021 472 D HN 0.881 nan 8.370 nan 0.000 0.420 473 G N -0.257 108.467 108.800 -0.126 0.000 2.298 473 G HA2 0.018 3.976 3.960 -0.003 0.000 0.309 473 G HA3 0.018 3.976 3.960 -0.003 0.000 0.309 473 G C -1.202 173.674 174.900 -0.039 0.000 1.279 473 G CA -0.457 44.515 45.100 -0.214 0.000 1.042 473 G HN 0.167 nan 8.290 nan 0.000 0.480 474 Y N 1.665 121.953 120.300 -0.020 0.000 2.714 474 Y HA 0.495 5.043 4.550 -0.003 0.000 0.333 474 Y C 1.989 177.895 175.900 0.011 0.000 1.220 474 Y CA -0.038 58.069 58.100 0.012 0.000 1.513 474 Y CB 0.414 38.901 38.460 0.046 0.000 1.435 474 Y HN 0.691 nan 8.280 nan 0.000 0.489 475 T N 1.351 115.986 114.554 0.135 0.000 2.777 475 T HA -0.196 4.152 4.350 -0.003 0.000 0.266 475 T C 2.125 176.874 174.700 0.082 0.000 1.040 475 T CA 1.566 63.712 62.100 0.076 0.000 1.141 475 T CB -0.182 68.711 68.868 0.042 0.000 0.868 475 T HN 0.700 nan 8.240 nan 0.000 0.444 476 I N 0.319 120.922 120.570 0.055 0.000 2.151 476 I HA -0.263 3.905 4.170 -0.003 0.000 0.243 476 I C 2.573 178.701 176.117 0.019 0.000 1.080 476 I CA 1.867 63.153 61.300 -0.022 0.000 1.339 476 I CB -0.212 37.751 38.000 -0.063 0.000 1.039 476 I HN 0.422 nan 8.210 nan 0.000 0.409 477 Q N 0.240 120.095 119.800 0.091 0.000 2.123 477 Q HA -0.206 4.132 4.340 -0.003 0.000 0.199 477 Q C 2.174 178.273 176.000 0.166 0.000 0.966 477 Q CA 1.294 57.180 55.803 0.139 0.000 0.845 477 Q CB -0.057 28.799 28.738 0.197 0.000 0.907 477 Q HN 0.529 nan 8.270 nan 0.000 0.439 478 K N 0.541 121.042 120.400 0.168 0.000 2.152 478 K HA -0.130 4.188 4.320 -0.003 0.000 0.206 478 K C 1.902 178.594 176.600 0.153 0.000 1.048 478 K CA 0.953 57.350 56.287 0.183 0.000 0.933 478 K CB -0.041 32.605 32.500 0.244 0.000 0.721 478 K HN 0.201 nan 8.250 nan 0.000 0.447 479 L N 0.233 121.524 121.223 0.112 0.000 2.341 479 L HA -0.035 4.303 4.340 -0.003 0.000 0.214 479 L C 2.068 178.955 176.870 0.028 0.000 1.115 479 L CA 0.493 55.361 54.840 0.048 0.000 0.820 479 L CB -0.180 41.880 42.059 0.001 0.000 0.944 479 L HN 0.135 nan 8.230 nan 0.000 0.452 480 I N -1.580 119.026 120.570 0.060 0.000 2.235 480 I HA -0.107 4.061 4.170 -0.003 0.000 0.241 480 I C 0.657 176.882 176.117 0.180 0.000 1.085 480 I CA 0.803 62.157 61.300 0.091 0.000 1.378 480 I CB 0.195 38.254 38.000 0.099 0.000 1.076 480 I HN 0.213 nan 8.210 nan 0.000 0.415 481 H N -0.673 118.448 119.070 0.085 0.000 3.129 481 H HA 0.434 4.989 4.556 -0.003 0.000 0.342 481 H C -0.297 175.123 175.328 0.153 0.000 1.092 481 H CA -0.172 55.940 56.048 0.106 0.000 1.310 481 H CB 1.292 31.124 29.762 0.118 0.000 1.932 481 H HN 0.247 nan 8.280 nan 0.000 0.507 482 G N 5.590 114.215 108.800 -0.291 0.000 2.545 482 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.279 482 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.279 482 G C -1.833 173.022 174.900 -0.074 0.000 1.131 482 G CA -0.138 44.846 45.100 -0.193 0.000 1.100 482 G HN 0.570 nan 8.290 nan 0.000 0.525 483 P HA -0.061 nan 4.420 nan 0.000 0.219 483 P C 1.118 178.534 177.300 0.194 0.000 1.146 483 P CA 1.182 64.371 63.100 0.148 0.000 0.808 483 P CB 0.234 31.911 31.700 -0.038 0.000 0.779 484 K N -1.201 119.215 120.400 0.027 0.000 2.438 484 K HA 0.334 4.652 4.320 -0.003 0.000 0.205 484 K C 0.603 177.128 176.600 -0.124 0.000 1.033 484 K CA -0.384 55.901 56.287 -0.004 0.000 1.089 484 K CB 0.961 33.468 32.500 0.011 0.000 0.857 484 K HN 0.005 nan 8.250 nan 0.000 0.522 485 A N 1.341 124.013 122.820 -0.248 0.000 2.440 485 A HA 0.070 4.388 4.320 -0.003 0.000 0.251 485 A C 1.111 178.409 177.584 -0.475 0.000 1.089 485 A CA -0.011 51.733 52.037 -0.488 0.000 0.779 485 A CB 0.362 18.747 19.000 -1.025 0.000 1.022 485 A HN 0.269 nan 8.150 nan 0.000 0.492 486 Q N 0.940 120.542 119.800 -0.330 0.000 2.291 486 Q HA -0.188 4.150 4.340 -0.003 0.000 0.205 486 Q C 1.086 177.018 176.000 -0.114 0.000 0.970 486 Q CA 1.900 57.602 55.803 -0.169 0.000 0.876 486 Q CB -0.341 28.358 28.738 -0.065 0.000 0.935 486 Q HN 1.073 nan 8.270 nan 0.000 0.455 487 Y N -0.853 119.474 120.300 0.046 0.000 2.574 487 Y HA 0.054 4.602 4.550 -0.003 0.000 0.294 487 Y C 1.176 177.144 175.900 0.113 0.000 1.142 487 Y CA 0.357 58.504 58.100 0.080 0.000 1.314 487 Y CB -0.314 38.210 38.460 0.107 0.000 0.991 487 Y HN 0.003 nan 8.280 nan 0.000 0.555 488 N N 0.283 118.978 118.700 -0.008 0.000 2.280 488 N HA 0.006 4.744 4.740 -0.003 0.000 0.192 488 N C -0.244 175.132 175.510 -0.223 0.000 1.109 488 N CA 0.288 53.388 53.050 0.084 0.000 0.855 488 N CB 0.136 38.664 38.487 0.069 0.000 0.974 488 N HN 0.466 nan 8.380 nan 0.000 0.482 489 E N 0.589 120.640 120.200 -0.248 0.000 2.227 489 E HA 0.431 4.779 4.350 -0.003 0.000 0.268 489 E C 0.393 176.777 176.600 -0.360 0.000 0.990 489 E CA -0.630 55.599 56.400 -0.285 0.000 0.856 489 E CB 2.205 31.802 29.700 -0.172 0.000 1.159 489 E HN 0.152 nan 8.360 nan 0.000 0.401 490 I N -2.016 118.357 120.570 -0.328 0.000 2.934 490 I HA 0.393 4.561 4.170 -0.003 0.000 0.306 490 I C -0.368 175.642 176.117 -0.179 0.000 1.110 490 I CA -1.434 59.685 61.300 -0.301 0.000 1.019 490 I CB 2.004 39.756 38.000 -0.413 0.000 1.227 490 I HN 0.129 nan 8.210 nan 0.000 0.434 491 Q N 2.586 122.314 119.800 -0.120 0.000 2.300 491 Q HA 0.381 4.719 4.340 -0.003 0.000 0.280 491 Q C -0.054 175.910 176.000 -0.061 0.000 1.033 491 Q CA 0.466 56.261 55.803 -0.014 0.000 0.903 491 Q CB 1.108 29.932 28.738 0.144 0.000 1.195 491 Q HN 0.898 nan 8.270 nan 0.000 0.386 492 G N 4.114 112.926 108.800 0.019 0.000 2.351 492 G HA2 0.304 4.262 3.960 -0.003 0.000 0.287 492 G HA3 0.304 4.262 3.960 -0.003 0.000 0.287 492 G C -1.190 173.816 174.900 0.176 0.000 1.159 492 G CA -0.547 44.560 45.100 0.012 0.000 0.929 492 G HN 0.493 nan 8.290 nan 0.000 0.435 493 W N 0.809 121.961 121.300 -0.248 0.000 2.436 493 W HA 0.356 5.014 4.660 -0.003 0.000 0.347 493 W C -0.063 176.197 176.519 -0.431 0.000 1.136 493 W CA -1.481 55.672 57.345 -0.320 0.000 1.286 493 W CB 1.289 30.548 29.460 -0.336 0.000 1.253 493 W HN 0.412 nan 8.180 nan 0.000 0.617 494 D N 0.750 121.106 120.400 -0.074 0.000 2.483 494 D HA 0.066 4.704 4.640 -0.003 0.000 0.220 494 D C 1.051 177.315 176.300 -0.060 0.000 1.173 494 D CA 0.165 54.111 54.000 -0.090 0.000 0.964 494 D CB -0.103 40.650 40.800 -0.077 0.000 1.046 494 D HN 0.388 nan 8.370 nan 0.000 0.517 495 H N 2.042 121.177 119.070 0.107 0.000 2.353 495 H HA -0.059 4.495 4.556 -0.003 0.000 0.300 495 H C 1.777 177.117 175.328 0.020 0.000 1.090 495 H CA 1.101 57.211 56.048 0.103 0.000 1.327 495 H CB 0.373 30.204 29.762 0.115 0.000 1.383 495 H HN 0.366 nan 8.280 nan 0.000 0.508 496 L N -0.119 121.178 121.223 0.123 0.000 2.362 496 L HA -0.099 4.239 4.340 -0.003 0.000 0.219 496 L C 1.770 178.629 176.870 -0.020 0.000 1.134 496 L CA 0.533 55.403 54.840 0.051 0.000 0.807 496 L CB -0.102 41.986 42.059 0.049 0.000 0.927 496 L HN 0.197 nan 8.230 nan 0.000 0.447 497 S N -0.253 115.412 115.700 -0.059 0.000 2.562 497 S HA 0.078 4.546 4.470 -0.003 0.000 0.221 497 S C 1.900 176.349 174.600 -0.253 0.000 0.975 497 S CA 0.239 58.359 58.200 -0.134 0.000 0.918 497 S CB 0.051 63.171 63.200 -0.132 0.000 0.772 497 S HN 0.301 nan 8.310 nan 0.000 0.531 498 L N 0.814 121.890 121.223 -0.245 0.000 2.017 498 L HA -0.126 4.212 4.340 -0.003 0.000 0.208 498 L C 2.148 178.719 176.870 -0.498 0.000 1.073 498 L CA 1.226 55.805 54.840 -0.435 0.000 0.745 498 L CB -0.567 41.375 42.059 -0.196 0.000 0.894 498 L HN 0.318 nan 8.230 nan 0.000 0.432 499 L N -0.188 120.832 121.223 -0.339 0.000 1.970 499 L HA -0.176 4.162 4.340 -0.003 0.000 0.212 499 L C -0.168 176.406 176.870 -0.493 0.000 1.071 499 L CA 1.660 56.252 54.840 -0.413 0.000 0.751 499 L CB -1.933 39.758 42.059 -0.613 0.000 0.889 499 L HN 0.246 nan 8.230 nan 0.000 0.432 500 P HA -0.123 nan 4.420 nan 0.000 0.218 500 P C 1.513 178.681 177.300 -0.220 0.000 1.149 500 P CA 1.453 64.358 63.100 -0.325 0.000 0.817 500 P CB -0.182 31.418 31.700 -0.167 0.000 0.785 501 T N -0.229 114.138 114.554 -0.311 0.000 2.759 501 T HA -0.104 4.244 4.350 -0.003 0.000 0.269 501 T C 0.988 175.570 174.700 -0.196 0.000 1.042 501 T CA 1.202 63.109 62.100 -0.320 0.000 1.140 501 T CB -0.682 67.881 68.868 -0.509 0.000 0.864 501 T HN 0.009 nan 8.240 nan 0.000 0.455 502 F N 0.709 120.592 119.950 -0.111 0.000 2.731 502 F HA 0.416 4.942 4.527 -0.003 0.000 0.304 502 F C 1.864 177.615 175.800 -0.083 0.000 1.133 502 F CA -0.688 57.261 58.000 -0.084 0.000 1.380 502 F CB -0.819 38.137 39.000 -0.072 0.000 1.079 502 F HN 0.277 nan 8.300 nan 0.000 0.550 503 G N -0.025 108.801 108.800 0.043 0.000 2.131 503 G HA2 -0.088 3.870 3.960 -0.003 0.000 0.223 503 G HA3 -0.088 3.870 3.960 -0.003 0.000 0.223 503 G C 0.437 175.333 174.900 -0.006 0.000 0.990 503 G CA -0.190 44.919 45.100 0.014 0.000 0.671 503 G HN 0.646 nan 8.290 nan 0.000 0.521 504 A N -0.312 122.467 122.820 -0.069 0.000 2.511 504 A HA 0.634 4.952 4.320 -0.003 0.000 0.242 504 A C 1.199 178.839 177.584 0.094 0.000 1.069 504 A CA 1.282 53.281 52.037 -0.064 0.000 0.763 504 A CB 0.323 19.128 19.000 -0.324 0.000 1.001 504 A HN 0.469 nan 8.150 nan 0.000 0.498 505 K N 0.496 120.999 120.400 0.171 0.000 2.367 505 K HA 0.073 4.391 4.320 -0.003 0.000 0.198 505 K C -0.481 176.234 176.600 0.192 0.000 1.132 505 K CA 0.246 56.643 56.287 0.183 0.000 0.941 505 K CB 0.460 33.006 32.500 0.076 0.000 1.052 505 K HN 0.705 nan 8.250 nan 0.000 0.507 506 D N 0.765 121.270 120.400 0.176 0.000 2.460 506 D HA 0.186 4.824 4.640 -0.003 0.000 0.232 506 D C -1.361 175.030 176.300 0.152 0.000 1.079 506 D CA -0.455 53.593 54.000 0.080 0.000 0.864 506 D CB 0.281 41.100 40.800 0.032 0.000 1.048 506 D HN 0.071 nan 8.370 nan 0.000 0.523 507 Y N -0.278 119.990 120.300 -0.053 0.000 2.713 507 Y HA 0.607 5.155 4.550 -0.003 0.000 0.335 507 Y C -1.462 174.391 175.900 -0.080 0.000 1.222 507 Y CA -1.132 56.927 58.100 -0.069 0.000 1.061 507 Y CB 0.878 39.301 38.460 -0.063 0.000 1.314 507 Y HN 0.053 nan 8.280 nan 0.000 0.453 508 E N 0.747 120.938 120.200 -0.016 0.000 2.317 508 E HA 0.613 4.961 4.350 -0.003 0.000 0.270 508 E C -1.436 175.136 176.600 -0.046 0.000 0.885 508 E CA -1.250 55.056 56.400 -0.157 0.000 0.760 508 E CB 2.694 32.354 29.700 -0.066 0.000 1.227 508 E HN 0.739 nan 8.360 nan 0.000 0.434 509 T N -0.682 113.732 114.554 -0.234 0.000 2.876 509 T HA 0.542 4.890 4.350 -0.003 0.000 0.289 509 T C -0.646 173.773 174.700 -0.469 0.000 1.014 509 T CA -0.915 61.080 62.100 -0.174 0.000 0.986 509 T CB 1.293 70.170 68.868 0.014 0.000 1.021 509 T HN 0.382 nan 8.240 nan 0.000 0.458 510 H N 1.096 120.159 119.070 -0.012 0.000 2.930 510 H HA 0.582 5.136 4.556 -0.003 0.000 0.371 510 H C -0.759 174.548 175.328 -0.036 0.000 1.169 510 H CA -0.810 55.211 56.048 -0.045 0.000 1.157 510 H CB 2.664 32.362 29.762 -0.106 0.000 1.789 510 H HN 0.643 nan 8.280 nan 0.000 0.547 511 R N 1.610 122.169 120.500 0.098 0.000 2.534 511 R HA 0.511 4.849 4.340 -0.003 0.000 0.301 511 R C -1.257 175.081 176.300 0.064 0.000 0.961 511 R CA -0.833 55.311 56.100 0.074 0.000 0.871 511 R CB 1.399 31.735 30.300 0.059 0.000 1.170 511 R HN 0.438 nan 8.270 nan 0.000 0.446 512 V N 0.982 120.948 119.914 0.087 0.000 2.588 512 V HA 0.859 4.977 4.120 -0.003 0.000 0.304 512 V C -0.256 175.906 176.094 0.114 0.000 1.042 512 V CA -0.129 62.234 62.300 0.105 0.000 0.877 512 V CB 1.551 33.473 31.823 0.164 0.000 0.996 512 V HN 0.917 nan 8.190 nan 0.000 0.425 513 A N 3.191 126.053 122.820 0.069 0.000 2.474 513 A HA 0.617 4.935 4.320 -0.003 0.000 0.221 513 A C 0.910 178.481 177.584 -0.022 0.000 1.298 513 A CA 0.714 52.770 52.037 0.031 0.000 1.008 513 A CB 0.216 19.226 19.000 0.016 0.000 1.217 513 A HN 1.400 nan 8.150 nan 0.000 0.553 514 T N -4.633 109.906 114.554 -0.025 0.000 2.916 514 T HA 0.457 4.805 4.350 -0.003 0.000 0.292 514 T C 0.817 175.436 174.700 -0.136 0.000 1.064 514 T CA 0.469 62.504 62.100 -0.108 0.000 1.011 514 T CB 1.257 70.073 68.868 -0.085 0.000 1.152 514 T HN -0.117 nan 8.240 nan 0.000 0.510 515 T N 1.159 115.502 114.554 -0.350 0.000 2.788 515 T HA 0.035 4.383 4.350 -0.003 0.000 0.268 515 T C 2.242 176.925 174.700 -0.029 0.000 1.044 515 T CA 1.818 63.628 62.100 -0.482 0.000 1.139 515 T CB -0.953 67.368 68.868 -0.912 0.000 0.867 515 T HN 0.872 nan 8.240 nan 0.000 0.454 516 G N 1.178 109.957 108.800 -0.035 0.000 2.418 516 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.217 516 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.217 516 G C 1.453 176.385 174.900 0.053 0.000 1.158 516 G CA 0.715 45.834 45.100 0.032 0.000 0.771 516 G HN 0.507 nan 8.290 nan 0.000 0.545 517 E N -0.771 119.453 120.200 0.040 0.000 2.077 517 E HA -0.121 4.227 4.350 -0.003 0.000 0.193 517 E C 2.018 178.643 176.600 0.043 0.000 0.989 517 E CA 0.669 57.084 56.400 0.026 0.000 0.800 517 E CB -0.233 29.482 29.700 0.024 0.000 0.746 517 E HN 0.602 nan 8.360 nan 0.000 0.452 518 W N 2.319 123.602 121.300 -0.028 0.000 2.333 518 W HA -0.215 4.443 4.660 -0.003 0.000 0.316 518 W C 1.227 177.758 176.519 0.021 0.000 1.215 518 W CA 1.669 59.029 57.345 0.025 0.000 1.278 518 W CB -0.301 29.270 29.460 0.184 0.000 1.154 518 W HN 0.057 nan 8.180 nan 0.000 0.486 519 D N 0.156 120.777 120.400 0.369 0.000 2.117 519 D HA -0.200 4.438 4.640 -0.003 0.000 0.197 519 D C 2.047 178.363 176.300 0.027 0.000 0.987 519 D CA 1.870 56.013 54.000 0.239 0.000 0.829 519 D CB -0.458 40.512 40.800 0.284 0.000 0.961 519 D HN 0.199 nan 8.370 nan 0.000 0.460 520 K N 0.096 120.491 120.400 -0.008 0.000 2.026 520 K HA -0.156 4.162 4.320 -0.003 0.000 0.208 520 K C 2.087 178.579 176.600 -0.180 0.000 1.048 520 K CA 0.778 57.028 56.287 -0.063 0.000 0.929 520 K CB -0.174 32.297 32.500 -0.049 0.000 0.713 520 K HN 0.014 nan 8.250 nan 0.000 0.439 521 L N 0.975 121.993 121.223 -0.341 0.000 2.005 521 L HA -0.125 4.213 4.340 -0.003 0.000 0.207 521 L C 2.343 178.725 176.870 -0.813 0.000 1.072 521 L CA 2.493 56.924 54.840 -0.682 0.000 0.744 521 L CB -0.900 40.613 42.059 -0.910 0.000 0.895 521 L HN 0.438 nan 8.230 nan 0.000 0.433 522 T N -3.911 110.223 114.554 -0.700 0.000 3.055 522 T HA -0.115 4.233 4.350 -0.003 0.000 0.265 522 T C 1.667 176.395 174.700 0.047 0.000 1.111 522 T CA 1.049 62.874 62.100 -0.457 0.000 1.118 522 T CB -0.301 68.157 68.868 -0.683 0.000 0.909 522 T HN 0.503 nan 8.240 nan 0.000 0.501 523 Q N 0.806 120.608 119.800 0.003 0.000 2.424 523 Q HA 0.146 4.484 4.340 -0.003 0.000 0.204 523 Q C 0.258 176.319 176.000 0.102 0.000 0.933 523 Q CA 0.016 55.876 55.803 0.095 0.000 0.929 523 Q CB 0.042 28.825 28.738 0.075 0.000 1.037 523 Q HN 0.593 nan 8.270 nan 0.000 0.511 524 D N 0.634 121.076 120.400 0.070 0.000 2.458 524 D HA -0.068 4.570 4.640 -0.003 0.000 0.243 524 D C 0.959 177.363 176.300 0.172 0.000 1.146 524 D CA 0.171 54.227 54.000 0.093 0.000 0.877 524 D CB 0.939 41.767 40.800 0.047 0.000 1.176 524 D HN -0.153 nan 8.370 nan 0.000 0.461 525 K N 2.236 122.710 120.400 0.123 0.000 2.032 525 K HA -0.207 4.111 4.320 -0.003 0.000 0.209 525 K C 1.870 178.551 176.600 0.136 0.000 1.048 525 K CA 2.103 58.460 56.287 0.117 0.000 0.927 525 K CB -0.387 32.160 32.500 0.077 0.000 0.712 525 K HN 0.455 nan 8.250 nan 0.000 0.441 526 S N -0.346 115.433 115.700 0.132 0.000 2.368 526 S HA -0.173 4.295 4.470 -0.003 0.000 0.225 526 S C 2.040 176.747 174.600 0.179 0.000 1.030 526 S CA 1.008 59.284 58.200 0.126 0.000 0.999 526 S CB -0.901 62.361 63.200 0.103 0.000 0.844 526 S HN 0.391 nan 8.310 nan 0.000 0.459 527 F N 3.398 123.398 119.950 0.083 0.000 2.202 527 F HA -0.034 4.491 4.527 -0.003 0.000 0.301 527 F C 2.050 178.034 175.800 0.306 0.000 1.082 527 F CA 1.548 59.628 58.000 0.133 0.000 1.313 527 F CB -0.547 38.468 39.000 0.025 0.000 1.024 527 F HN 0.236 nan 8.300 nan 0.000 0.495 528 N N 0.096 118.971 118.700 0.292 0.000 2.515 528 N HA -0.105 4.633 4.740 -0.003 0.000 0.185 528 N C -0.255 175.330 175.510 0.126 0.000 1.109 528 N CA 0.461 53.641 53.050 0.216 0.000 0.903 528 N CB -0.309 38.290 38.487 0.188 0.000 0.969 528 N HN 0.289 nan 8.380 nan 0.000 0.450 529 D N 1.214 121.681 120.400 0.112 0.000 2.225 529 D HA 0.018 4.656 4.640 -0.003 0.000 0.248 529 D C 0.061 176.399 176.300 0.063 0.000 1.096 529 D CA -0.563 53.480 54.000 0.073 0.000 0.863 529 D CB 0.469 41.298 40.800 0.047 0.000 1.156 529 D HN 0.083 nan 8.370 nan 0.000 0.450 530 N N 2.248 120.987 118.700 0.066 0.000 3.193 530 N HA -0.065 4.673 4.740 -0.003 0.000 0.312 530 N C 0.301 175.778 175.510 -0.056 0.000 1.261 530 N CA -0.175 52.872 53.050 -0.005 0.000 1.208 530 N CB -0.058 38.470 38.487 0.067 0.000 1.471 530 N HN 0.231 nan 8.380 nan 0.000 0.548 531 S N -0.562 115.095 115.700 -0.072 0.000 2.501 531 S HA 0.009 4.477 4.470 -0.003 0.000 0.220 531 S C 0.548 175.110 174.600 -0.063 0.000 0.997 531 S CA 0.051 58.222 58.200 -0.048 0.000 0.919 531 S CB -0.071 63.113 63.200 -0.027 0.000 0.778 531 S HN 0.697 nan 8.310 nan 0.000 0.523 532 K N -0.343 119.989 120.400 -0.114 0.000 2.607 532 K HA 0.480 4.798 4.320 -0.003 0.000 0.287 532 K C -1.325 175.178 176.600 -0.162 0.000 0.996 532 K CA -0.994 55.237 56.287 -0.094 0.000 0.876 532 K CB 0.782 33.249 32.500 -0.055 0.000 1.496 532 K HN 0.112 nan 8.250 nan 0.000 0.415 533 I N 1.287 121.800 120.570 -0.095 0.000 2.692 533 I HA 0.116 4.284 4.170 -0.003 0.000 0.284 533 I C -0.595 175.461 176.117 -0.102 0.000 1.159 533 I CA 0.028 61.259 61.300 -0.115 0.000 1.423 533 I CB 0.363 38.338 38.000 -0.041 0.000 1.380 533 I HN 0.541 nan 8.210 nan 0.000 0.580 534 R N 7.445 127.838 120.500 -0.178 0.000 2.673 534 R HA 0.521 4.859 4.340 -0.003 0.000 0.281 534 R C -1.232 175.014 176.300 -0.090 0.000 0.991 534 R CA -0.886 55.148 56.100 -0.111 0.000 0.896 534 R CB 2.261 32.438 30.300 -0.205 0.000 1.201 534 R HN 0.610 nan 8.270 nan 0.000 0.457 535 M N 3.256 122.842 119.600 -0.025 0.000 2.311 535 M HA 0.493 4.971 4.480 -0.003 0.000 0.325 535 M C -1.599 174.665 176.300 -0.060 0.000 1.061 535 M CA -0.808 54.456 55.300 -0.060 0.000 0.957 535 M CB 1.384 33.976 32.600 -0.014 0.000 1.646 535 M HN 0.540 nan 8.290 nan 0.000 0.434 536 I N 3.814 124.268 120.570 -0.192 0.000 2.411 536 I HA 0.302 4.470 4.170 -0.003 0.000 0.284 536 I C -0.423 175.661 176.117 -0.056 0.000 1.012 536 I CA -0.232 60.965 61.300 -0.173 0.000 1.119 536 I CB 1.724 39.400 38.000 -0.540 0.000 1.261 536 I HN 0.634 nan 8.210 nan 0.000 0.448 537 E N 5.880 126.098 120.200 0.030 0.000 2.180 537 E HA 0.407 4.755 4.350 -0.003 0.000 0.283 537 E C -1.180 175.491 176.600 0.118 0.000 1.061 537 E CA -0.437 56.005 56.400 0.070 0.000 0.861 537 E CB 0.946 30.710 29.700 0.108 0.000 1.056 537 E HN 0.402 nan 8.360 nan 0.000 0.407 538 V N 6.289 126.296 119.914 0.155 0.000 2.370 538 V HA 0.226 4.344 4.120 -0.003 0.000 0.279 538 V C 0.091 176.265 176.094 0.135 0.000 1.029 538 V CA -0.716 61.707 62.300 0.204 0.000 0.870 538 V CB 1.260 33.271 31.823 0.313 0.000 0.984 538 V HN 0.759 nan 8.190 nan 0.000 0.451 539 M N 6.865 126.529 119.600 0.106 0.000 2.084 539 M HA 0.549 5.027 4.480 -0.003 0.000 0.351 539 M C -0.730 175.593 176.300 0.040 0.000 1.240 539 M CA 0.055 55.395 55.300 0.067 0.000 1.083 539 M CB 0.494 33.124 32.600 0.051 0.000 1.593 539 M HN 0.431 nan 8.290 nan 0.000 0.463 540 L N 4.603 125.845 121.223 0.032 0.000 2.371 540 L HA 0.639 4.977 4.340 -0.003 0.000 0.262 540 L C -2.219 174.649 176.870 -0.004 0.000 1.006 540 L CA -1.960 52.888 54.840 0.013 0.000 0.818 540 L CB 2.531 44.608 42.059 0.030 0.000 1.354 540 L HN 0.404 nan 8.230 nan 0.000 0.415 541 P HA 0.097 nan 4.420 nan 0.000 0.272 541 P C 0.778 178.036 177.300 -0.070 0.000 1.223 541 P CA -0.469 62.614 63.100 -0.028 0.000 0.784 541 P CB 0.835 32.537 31.700 0.002 0.000 0.923 542 V N 0.883 120.692 119.914 -0.174 0.000 2.287 542 V HA -0.238 3.881 4.120 -0.003 0.000 0.248 542 V C 1.405 177.259 176.094 -0.401 0.000 1.053 542 V CA 2.031 64.099 62.300 -0.386 0.000 1.027 542 V CB -1.058 30.347 31.823 -0.698 0.000 0.646 542 V HN 0.497 nan 8.190 nan 0.000 0.447 543 F N -0.435 119.516 119.950 0.002 0.000 2.660 543 F HA 0.320 4.845 4.527 -0.003 0.000 0.302 543 F C 0.635 176.437 175.800 0.003 0.000 1.103 543 F CA -1.026 56.972 58.000 -0.002 0.000 1.340 543 F CB -0.268 38.724 39.000 -0.012 0.000 1.048 543 F HN 0.118 nan 8.300 nan 0.000 0.551 544 D N 1.195 121.668 120.400 0.123 0.000 2.256 544 D HA 0.599 5.237 4.640 -0.003 0.000 0.250 544 D C -0.417 175.942 176.300 0.098 0.000 1.093 544 D CA 0.116 54.175 54.000 0.098 0.000 0.882 544 D CB 1.136 41.976 40.800 0.065 0.000 1.185 544 D HN 0.180 nan 8.370 nan 0.000 0.437 545 A N 3.403 126.281 122.820 0.095 0.000 2.610 545 A HA 0.626 4.944 4.320 -0.003 0.000 0.291 545 A C -2.800 174.841 177.584 0.095 0.000 1.086 545 A CA -1.286 50.808 52.037 0.095 0.000 0.677 545 A CB 0.987 20.004 19.000 0.029 0.000 1.278 545 A HN 0.472 nan 8.150 nan 0.000 0.414 546 P HA 0.219 nan 4.420 nan 0.000 0.268 546 P C 0.352 177.653 177.300 0.002 0.000 1.205 546 P CA 0.099 63.240 63.100 0.068 0.000 0.771 546 P CB 0.786 32.492 31.700 0.009 0.000 0.858 547 Q N 3.492 123.297 119.800 0.008 0.000 2.124 547 Q HA -0.217 4.121 4.340 -0.003 0.000 0.202 547 Q C 1.636 177.613 176.000 -0.039 0.000 0.977 547 Q CA 2.045 57.839 55.803 -0.014 0.000 0.850 547 Q CB -0.744 27.992 28.738 -0.002 0.000 0.901 547 Q HN 0.483 nan 8.270 nan 0.000 0.429 548 N N -0.021 118.662 118.700 -0.027 0.000 2.205 548 N HA -0.193 4.545 4.740 -0.003 0.000 0.186 548 N C 1.641 177.098 175.510 -0.088 0.000 1.015 548 N CA 1.426 54.467 53.050 -0.015 0.000 0.862 548 N CB -0.646 37.865 38.487 0.040 0.000 0.986 548 N HN 0.353 nan 8.380 nan 0.000 0.429 549 L N 1.053 122.148 121.223 -0.213 0.000 2.109 549 L HA 0.055 4.393 4.340 -0.003 0.000 0.207 549 L C 2.268 178.913 176.870 -0.376 0.000 1.086 549 L CA 0.883 55.362 54.840 -0.602 0.000 0.760 549 L CB -0.609 41.016 42.059 -0.724 0.000 0.910 549 L HN -0.053 nan 8.230 nan 0.000 0.437 550 V N 0.064 119.859 119.914 -0.198 0.000 2.324 550 V HA -0.276 3.842 4.120 -0.003 0.000 0.250 550 V C 2.675 178.701 176.094 -0.114 0.000 1.060 550 V CA 1.952 64.177 62.300 -0.125 0.000 1.042 550 V CB -0.667 31.115 31.823 -0.068 0.000 0.650 550 V HN 0.468 nan 8.190 nan 0.000 0.450 551 E N -0.374 119.763 120.200 -0.104 0.000 2.046 551 E HA -0.205 4.143 4.350 -0.003 0.000 0.190 551 E C 2.190 178.742 176.600 -0.080 0.000 0.982 551 E CA 1.199 57.555 56.400 -0.074 0.000 0.800 551 E CB -0.371 29.298 29.700 -0.051 0.000 0.756 551 E HN 0.616 nan 8.360 nan 0.000 0.449 552 Q N 1.149 120.875 119.800 -0.123 0.000 2.096 552 Q HA -0.084 4.254 4.340 -0.003 0.000 0.204 552 Q C 1.974 177.913 176.000 -0.102 0.000 0.982 552 Q CA 2.004 57.746 55.803 -0.101 0.000 0.850 552 Q CB -0.493 28.157 28.738 -0.146 0.000 0.901 552 Q HN 0.211 nan 8.270 nan 0.000 0.422 553 A N 0.504 123.213 122.820 -0.185 0.000 1.908 553 A HA -0.261 4.057 4.320 -0.003 0.000 0.218 553 A C 1.992 179.558 177.584 -0.030 0.000 1.181 553 A CA 1.963 53.931 52.037 -0.115 0.000 0.627 553 A CB -0.515 18.402 19.000 -0.138 0.000 0.818 553 A HN 0.451 nan 8.150 nan 0.000 0.445 554 K N -0.428 119.951 120.400 -0.034 0.000 2.057 554 K HA -0.015 4.303 4.320 -0.003 0.000 0.207 554 K C 1.854 178.460 176.600 0.009 0.000 1.049 554 K CA 1.354 57.637 56.287 -0.006 0.000 0.931 554 K CB -0.387 32.104 32.500 -0.016 0.000 0.714 554 K HN 0.472 nan 8.250 nan 0.000 0.440 555 L N 0.567 121.794 121.223 0.007 0.000 2.046 555 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 555 L C 2.439 179.334 176.870 0.043 0.000 1.077 555 L CA 1.304 56.157 54.840 0.022 0.000 0.747 555 L CB -0.767 41.301 42.059 0.014 0.000 0.896 555 L HN 0.208 nan 8.230 nan 0.000 0.432 556 T N -0.118 114.474 114.554 0.064 0.000 2.708 556 T HA -0.172 4.176 4.350 -0.003 0.000 0.266 556 T C 2.032 176.767 174.700 0.058 0.000 1.037 556 T CA 1.351 63.505 62.100 0.090 0.000 1.146 556 T CB -0.246 68.728 68.868 0.177 0.000 0.865 556 T HN 0.445 nan 8.240 nan 0.000 0.435 557 A N 1.518 124.369 122.820 0.051 0.000 1.883 557 A HA 0.058 4.376 4.320 -0.003 0.000 0.217 557 A C 2.646 180.247 177.584 0.028 0.000 1.186 557 A CA 2.039 54.103 52.037 0.044 0.000 0.624 557 A CB -1.186 17.857 19.000 0.070 0.000 0.822 557 A HN 0.517 nan 8.150 nan 0.000 0.444 558 A N -1.169 121.670 122.820 0.031 0.000 1.902 558 A HA -0.097 4.221 4.320 -0.003 0.000 0.217 558 A C 2.307 179.905 177.584 0.023 0.000 1.181 558 A CA 2.341 54.394 52.037 0.025 0.000 0.623 558 A CB -1.360 17.655 19.000 0.025 0.000 0.818 558 A HN 0.439 nan 8.150 nan 0.000 0.443 559 T N 0.913 115.487 114.554 0.033 0.000 2.720 559 T HA -0.149 4.199 4.350 -0.003 0.000 0.268 559 T C 1.762 176.472 174.700 0.017 0.000 1.037 559 T CA 1.666 63.788 62.100 0.037 0.000 1.144 559 T CB -0.408 68.496 68.868 0.060 0.000 0.864 559 T HN 0.537 nan 8.240 nan 0.000 0.444 560 N N 1.256 119.959 118.700 0.006 0.000 2.300 560 N HA 0.095 4.833 4.740 -0.003 0.000 0.179 560 N C 1.856 177.350 175.510 -0.026 0.000 1.016 560 N CA 0.997 54.037 53.050 -0.016 0.000 0.876 560 N CB -0.358 38.111 38.487 -0.030 0.000 0.979 560 N HN 0.424 nan 8.380 nan 0.000 0.432 561 A N 0.630 123.437 122.820 -0.021 0.000 2.178 561 A HA -0.003 4.315 4.320 -0.003 0.000 0.211 561 A C 1.106 178.684 177.584 -0.010 0.000 1.157 561 A CA -0.034 51.990 52.037 -0.023 0.000 0.780 561 A CB -0.134 18.857 19.000 -0.017 0.000 0.828 561 A HN 0.119 nan 8.150 nan 0.000 0.476 562 K N 1.249 121.647 120.400 -0.003 0.000 2.451 562 K HA 0.072 4.390 4.320 -0.003 0.000 0.280 562 K C -0.195 176.402 176.600 -0.005 0.000 1.020 562 K CA 0.116 56.403 56.287 0.000 0.000 1.008 562 K CB 0.271 32.775 32.500 0.006 0.000 0.917 562 K HN 0.311 nan 8.250 nan 0.000 0.478 563 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 563 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 563 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 563 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 563 Q HN 0.000 nan 8.270 nan 0.000 0.481