REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vk1_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEITLGKYLF ERLKQVNVNT VFGLPGAFNL SLLDKIYEVE GMRWAGNANE DATA SEQUENCE LNAAYAADGY ARIKGMSCII TTFGVGELSA LNGIAGSYAE HVGVLHVVGV DATA SEQUENCE PSISAQAKQL LLHHTLGNGD FTVFHRMSAN ISETTAMITD IATAPAEIDR DATA SEQUENCE CIRTTYVTQR PVYLGLPANL VDLNVPAKLL QTPIDMSLKP NDAESEKEVI DATA SEQUENCE DTILVLDKDA KNPVILADAC CSRHDVKAET KKLIDLTQFP AFVTPMGKGS DATA SEQUENCE IDEQHPRYGG VYVGTLSKPE VKEAVESADL ILSVGALLSD FNTGSFSYSY DATA SEQUENCE KTKNIVEFHS DHMKIRNATF PGVQMKFVLQ KLLTAIADAA KGYKPVAVPA DATA SEQUENCE RTPANAAVPA STPLKQEWMW NQLGNFLQEG DVVIAETGTS AFGINQTTFP DATA SEQUENCE NNTYGISQVL WGSIGFTTGA TLGAAFAAEE IDPKKRVILF IGDGSLQLTV DATA SEQUENCE QEISTMIRWG LKPYLFVLNN DGYTIEKLIH GPKAQYNEIQ GWDHLSLLPT DATA SEQUENCE FGAKDYETHR VATTGEWDKL TQDKSFNDNS KIRMIEVMLP VFDAPQNLVE DATA SEQUENCE QAKLTAATNA KQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.612 174.600 0.020 0.000 1.055 2 S CA 0.000 58.211 58.200 0.017 0.000 1.107 2 S CB 0.000 63.207 63.200 0.012 0.000 0.593 3 E N 0.825 121.038 120.200 0.020 0.000 2.288 3 E HA 0.675 5.016 4.350 -0.015 0.000 0.268 3 E C -1.557 175.062 176.600 0.031 0.000 0.885 3 E CA -0.626 55.786 56.400 0.020 0.000 0.767 3 E CB 2.644 32.350 29.700 0.010 0.000 1.220 3 E HN 0.443 nan 8.360 nan 0.000 0.427 4 I N 1.263 121.857 120.570 0.039 0.000 2.769 4 I HA 0.258 4.419 4.170 -0.015 0.000 0.298 4 I C -0.337 175.810 176.117 0.049 0.000 1.128 4 I CA -0.545 60.791 61.300 0.059 0.000 1.031 4 I CB 2.171 40.232 38.000 0.102 0.000 1.235 4 I HN 0.618 nan 8.210 nan 0.000 0.423 5 T N 3.625 118.211 114.554 0.053 0.000 2.926 5 T HA 0.081 4.422 4.350 -0.015 0.000 0.307 5 T C 0.988 175.719 174.700 0.052 0.000 1.059 5 T CA -0.481 61.642 62.100 0.039 0.000 1.122 5 T CB 1.195 70.089 68.868 0.044 0.000 0.972 5 T HN 0.572 nan 8.240 nan 0.000 0.545 6 L N 3.214 124.441 121.223 0.005 0.000 2.079 6 L HA 0.118 4.449 4.340 -0.015 0.000 0.210 6 L C 2.511 179.400 176.870 0.032 0.000 1.081 6 L CA 2.490 57.319 54.840 -0.017 0.000 0.752 6 L CB -1.393 40.626 42.059 -0.068 0.000 0.896 6 L HN 0.984 nan 8.230 nan 0.000 0.433 7 G N -0.853 107.962 108.800 0.024 0.000 2.446 7 G HA2 -0.366 3.585 3.960 -0.015 0.000 0.217 7 G HA3 -0.366 3.585 3.960 -0.015 0.000 0.217 7 G C 1.742 176.686 174.900 0.072 0.000 1.168 7 G CA 0.961 46.076 45.100 0.025 0.000 0.771 7 G HN 0.452 nan 8.290 nan 0.000 0.551 8 K N -0.750 119.735 120.400 0.142 0.000 2.097 8 K HA -0.107 4.204 4.320 -0.015 0.000 0.205 8 K C 2.166 178.846 176.600 0.133 0.000 1.050 8 K CA 0.932 57.328 56.287 0.182 0.000 0.938 8 K CB -0.330 32.250 32.500 0.133 0.000 0.718 8 K HN 0.367 nan 8.250 nan 0.000 0.442 9 Y N 1.486 121.775 120.300 -0.018 0.000 2.151 9 Y HA -0.295 4.246 4.550 -0.015 0.000 0.284 9 Y C 1.932 177.771 175.900 -0.101 0.000 1.166 9 Y CA 1.692 59.766 58.100 -0.044 0.000 1.163 9 Y CB -0.312 38.119 38.460 -0.048 0.000 0.974 9 Y HN 0.133 nan 8.280 nan 0.000 0.511 10 L N -0.547 120.653 121.223 -0.039 0.000 2.012 10 L HA -0.205 4.126 4.340 -0.015 0.000 0.210 10 L C 1.926 178.548 176.870 -0.414 0.000 1.073 10 L CA 1.951 56.610 54.840 -0.301 0.000 0.748 10 L CB -1.030 40.718 42.059 -0.518 0.000 0.891 10 L HN 0.202 nan 8.230 nan 0.000 0.431 11 F N -0.080 119.834 119.950 -0.060 0.000 2.259 11 F HA -0.068 4.450 4.527 -0.015 0.000 0.298 11 F C 2.497 178.231 175.800 -0.109 0.000 1.088 11 F CA 0.900 58.849 58.000 -0.086 0.000 1.358 11 F CB -0.735 38.212 39.000 -0.088 0.000 1.040 11 F HN 0.121 nan 8.300 nan 0.000 0.505 12 E N 0.272 120.472 120.200 -0.001 0.000 2.051 12 E HA -0.155 4.186 4.350 -0.015 0.000 0.192 12 E C 2.408 178.914 176.600 -0.158 0.000 0.991 12 E CA 0.760 57.111 56.400 -0.081 0.000 0.799 12 E CB -0.252 29.378 29.700 -0.116 0.000 0.748 12 E HN 0.234 nan 8.360 nan 0.000 0.449 13 R N 0.729 121.061 120.500 -0.280 0.000 2.073 13 R HA -0.054 4.277 4.340 -0.015 0.000 0.234 13 R C 2.643 178.862 176.300 -0.135 0.000 1.134 13 R CA 0.700 56.644 56.100 -0.259 0.000 0.952 13 R CB -1.180 28.919 30.300 -0.335 0.000 0.850 13 R HN 0.245 nan 8.270 nan 0.000 0.433 14 L N 0.788 121.955 121.223 -0.094 0.000 2.042 14 L HA -0.204 4.127 4.340 -0.015 0.000 0.210 14 L C 2.641 179.501 176.870 -0.016 0.000 1.076 14 L CA 1.642 56.465 54.840 -0.029 0.000 0.749 14 L CB -0.472 41.605 42.059 0.030 0.000 0.893 14 L HN 0.211 nan 8.230 nan 0.000 0.432 15 K N 0.083 120.475 120.400 -0.013 0.000 2.097 15 K HA -0.226 4.085 4.320 -0.015 0.000 0.206 15 K C 2.105 178.684 176.600 -0.035 0.000 1.049 15 K CA 1.433 57.710 56.287 -0.016 0.000 0.933 15 K CB -0.021 32.472 32.500 -0.012 0.000 0.717 15 K HN 0.352 nan 8.250 nan 0.000 0.442 16 Q N 0.113 119.877 119.800 -0.060 0.000 2.170 16 Q HA -0.100 4.231 4.340 -0.015 0.000 0.203 16 Q C 1.655 177.607 176.000 -0.079 0.000 0.976 16 Q CA 1.559 57.319 55.803 -0.071 0.000 0.858 16 Q CB 0.166 28.850 28.738 -0.091 0.000 0.907 16 Q HN 0.371 nan 8.270 nan 0.000 0.433 17 V N -2.261 117.602 119.914 -0.086 0.000 3.421 17 V HA 0.240 4.351 4.120 -0.015 0.000 0.316 17 V C 0.136 176.182 176.094 -0.079 0.000 1.347 17 V CA 0.160 62.386 62.300 -0.123 0.000 1.183 17 V CB -0.260 31.472 31.823 -0.152 0.000 1.092 17 V HN 0.372 nan 8.190 nan 0.000 0.433 18 N N -0.321 118.358 118.700 -0.035 0.000 2.776 18 N HA -0.160 4.571 4.740 -0.015 0.000 0.250 18 N C -0.404 175.155 175.510 0.082 0.000 1.112 18 N CA 1.029 54.082 53.050 0.005 0.000 0.733 18 N CB -1.568 36.908 38.487 -0.018 0.000 1.097 18 N HN 0.534 nan 8.380 nan 0.000 0.558 19 V N 1.220 121.188 119.914 0.089 0.000 2.333 19 V HA 0.319 4.430 4.120 -0.015 0.000 0.274 19 V C 0.941 177.064 176.094 0.049 0.000 1.028 19 V CA -0.309 62.084 62.300 0.155 0.000 0.851 19 V CB 1.447 33.326 31.823 0.094 0.000 1.000 19 V HN 0.308 nan 8.190 nan 0.000 0.456 20 N N 1.906 120.637 118.700 0.052 0.000 2.181 20 N HA 0.120 4.850 4.740 -0.015 0.000 0.207 20 N C 0.075 175.419 175.510 -0.278 0.000 1.182 20 N CA 0.010 53.020 53.050 -0.066 0.000 0.893 20 N CB 0.964 39.451 38.487 -0.001 0.000 1.032 20 N HN 0.596 nan 8.380 nan 0.000 0.513 21 T N 0.521 114.755 114.554 -0.533 0.000 2.863 21 T HA 0.556 4.897 4.350 -0.015 0.000 0.285 21 T C -0.806 173.231 174.700 -1.105 0.000 1.009 21 T CA -0.514 60.986 62.100 -1.000 0.000 0.989 21 T CB 2.559 70.555 68.868 -1.453 0.000 1.004 21 T HN -0.338 nan 8.240 nan 0.000 0.455 22 V N 3.648 122.956 119.914 -1.011 0.000 2.487 22 V HA 0.568 4.679 4.120 -0.015 0.000 0.298 22 V C -0.895 174.618 176.094 -0.968 0.000 1.028 22 V CA -0.894 61.019 62.300 -0.645 0.000 0.860 22 V CB 1.147 32.923 31.823 -0.078 0.000 0.991 22 V HN 0.755 nan 8.190 nan 0.000 0.427 23 F N 2.061 121.767 119.950 -0.406 0.000 2.411 23 F HA 0.937 5.455 4.527 -0.015 0.000 0.324 23 F C 1.020 176.543 175.800 -0.463 0.000 1.086 23 F CA 0.595 58.291 58.000 -0.507 0.000 1.028 23 F CB 1.602 40.411 39.000 -0.319 0.000 1.284 23 F HN 0.833 nan 8.300 nan 0.000 0.501 24 G N 0.123 108.767 108.800 -0.259 0.000 2.343 24 G HA2 0.254 4.205 3.960 -0.015 0.000 0.562 24 G HA3 0.254 4.205 3.960 -0.015 0.000 0.562 24 G C -2.363 172.541 174.900 0.006 0.000 1.269 24 G CA -1.197 43.885 45.100 -0.031 0.000 1.011 24 G HN 0.549 nan 8.290 nan 0.000 0.498 25 L N 1.483 122.909 121.223 0.339 0.000 2.371 25 L HA 0.736 5.067 4.340 -0.015 0.000 0.262 25 L C -1.941 175.215 176.870 0.477 0.000 1.006 25 L CA -1.619 53.476 54.840 0.424 0.000 0.818 25 L CB 2.588 44.773 42.059 0.210 0.000 1.354 25 L HN 0.562 nan 8.230 nan 0.000 0.415 26 P HA 0.461 nan 4.420 nan 0.000 0.274 26 P C -0.770 176.620 177.300 0.151 0.000 1.237 26 P CA -0.254 62.956 63.100 0.183 0.000 0.793 26 P CB 1.390 33.155 31.700 0.108 0.000 0.977 27 G N -1.051 107.821 108.800 0.119 0.000 2.646 27 G HA2 0.434 4.385 3.960 -0.015 0.000 0.291 27 G HA3 0.434 4.385 3.960 -0.015 0.000 0.291 27 G C 0.529 175.474 174.900 0.075 0.000 1.445 27 G CA -0.080 45.096 45.100 0.126 0.000 0.814 27 G HN 0.363 nan 8.290 nan 0.000 0.495 28 A N -0.106 122.717 122.820 0.005 0.000 1.948 28 A HA 0.025 4.335 4.320 -0.015 0.000 0.220 28 A C 1.825 179.368 177.584 -0.068 0.000 1.177 28 A CA 1.918 53.898 52.037 -0.095 0.000 0.636 28 A CB -0.572 18.316 19.000 -0.188 0.000 0.815 28 A HN 0.639 nan 8.150 nan 0.000 0.449 29 F N 0.460 120.491 119.950 0.135 0.000 2.699 29 F HA -0.014 4.504 4.527 -0.015 0.000 0.298 29 F C 1.689 177.527 175.800 0.063 0.000 1.154 29 F CA 1.093 59.149 58.000 0.092 0.000 1.457 29 F CB -0.345 38.723 39.000 0.112 0.000 1.106 29 F HN 0.576 nan 8.300 nan 0.000 0.585 30 N N -0.998 117.824 118.700 0.202 0.000 2.143 30 N HA 0.048 4.779 4.740 -0.015 0.000 0.222 30 N C 1.032 176.560 175.510 0.029 0.000 1.264 30 N CA 0.173 53.291 53.050 0.113 0.000 0.897 30 N CB -0.849 37.707 38.487 0.114 0.000 1.092 30 N HN 0.219 nan 8.380 nan 0.000 0.516 31 L N -0.304 120.930 121.223 0.019 0.000 2.046 31 L HA -0.069 4.262 4.340 -0.015 0.000 0.208 31 L C 2.318 179.173 176.870 -0.025 0.000 1.077 31 L CA 1.542 56.365 54.840 -0.029 0.000 0.747 31 L CB -0.560 41.489 42.059 -0.017 0.000 0.896 31 L HN 0.311 nan 8.230 nan 0.000 0.432 32 S N -0.027 115.678 115.700 0.009 0.000 2.423 32 S HA -0.149 4.312 4.470 -0.015 0.000 0.231 32 S C 1.871 176.489 174.600 0.030 0.000 1.014 32 S CA 0.900 59.110 58.200 0.017 0.000 0.965 32 S CB -0.120 63.096 63.200 0.027 0.000 0.785 32 S HN 0.287 nan 8.310 nan 0.000 0.495 33 L N 1.600 122.847 121.223 0.039 0.000 2.027 33 L HA 0.144 4.475 4.340 -0.015 0.000 0.206 33 L C 2.030 178.961 176.870 0.101 0.000 1.074 33 L CA 1.646 56.543 54.840 0.094 0.000 0.745 33 L CB -0.577 41.535 42.059 0.089 0.000 0.898 33 L HN 0.354 nan 8.230 nan 0.000 0.433 34 L N -0.663 120.509 121.223 -0.086 0.000 2.131 34 L HA -0.215 4.116 4.340 -0.015 0.000 0.210 34 L C 2.196 178.891 176.870 -0.292 0.000 1.092 34 L CA 1.089 55.718 54.840 -0.352 0.000 0.759 34 L CB -1.066 40.619 42.059 -0.622 0.000 0.903 34 L HN 0.278 nan 8.230 nan 0.000 0.435 35 D N 0.523 120.877 120.400 -0.077 0.000 2.149 35 D HA -0.183 4.448 4.640 -0.015 0.000 0.194 35 D C 2.134 178.439 176.300 0.008 0.000 1.001 35 D CA 1.141 55.172 54.000 0.051 0.000 0.849 35 D CB -0.080 40.745 40.800 0.042 0.000 0.939 35 D HN 0.220 nan 8.370 nan 0.000 0.449 36 K N 0.392 120.778 120.400 -0.024 0.000 2.209 36 K HA -0.043 4.268 4.320 -0.015 0.000 0.204 36 K C 2.318 178.777 176.600 -0.236 0.000 1.048 36 K CA 0.171 56.471 56.287 0.022 0.000 0.940 36 K CB -0.293 32.365 32.500 0.263 0.000 0.729 36 K HN 0.337 nan 8.250 nan 0.000 0.451 37 I N 0.330 120.432 120.570 -0.780 0.000 2.194 37 I HA -0.303 3.858 4.170 -0.015 0.000 0.246 37 I C 1.695 177.442 176.117 -0.617 0.000 1.093 37 I CA 1.497 62.145 61.300 -1.087 0.000 1.355 37 I CB -0.414 36.772 38.000 -1.357 0.000 1.046 37 I HN 0.063 nan 8.210 nan 0.000 0.413 38 Y N 0.623 120.795 120.300 -0.213 0.000 2.583 38 Y HA -0.068 4.473 4.550 -0.015 0.000 0.293 38 Y C 2.110 177.969 175.900 -0.068 0.000 1.157 38 Y CA 0.452 58.486 58.100 -0.111 0.000 1.315 38 Y CB -0.577 37.831 38.460 -0.088 0.000 1.021 38 Y HN 0.243 nan 8.280 nan 0.000 0.536 39 E N -0.481 119.738 120.200 0.032 0.000 2.474 39 E HA 0.086 4.427 4.350 -0.015 0.000 0.194 39 E C -0.360 176.253 176.600 0.021 0.000 1.041 39 E CA 0.128 56.551 56.400 0.038 0.000 0.874 39 E CB 0.473 30.200 29.700 0.045 0.000 0.914 39 E HN 0.022 nan 8.360 nan 0.000 0.498 40 V N 2.499 122.405 119.914 -0.014 0.000 2.334 40 V HA 0.088 4.199 4.120 -0.015 0.000 0.281 40 V C 0.188 176.272 176.094 -0.017 0.000 1.016 40 V CA -0.792 61.502 62.300 -0.009 0.000 0.832 40 V CB 1.411 33.235 31.823 0.002 0.000 0.999 40 V HN 0.078 nan 8.190 nan 0.000 0.439 41 E N 2.981 123.183 120.200 0.003 0.000 2.442 41 E HA 0.175 4.516 4.350 -0.015 0.000 0.262 41 E C 1.293 177.891 176.600 -0.004 0.000 1.004 41 E CA 1.401 57.806 56.400 0.008 0.000 0.928 41 E CB 1.072 30.781 29.700 0.014 0.000 0.937 41 E HN 1.077 nan 8.360 nan 0.000 0.446 42 G N 3.592 112.391 108.800 -0.001 0.000 2.159 42 G HA2 -0.210 3.741 3.960 -0.015 0.000 0.256 42 G HA3 -0.210 3.741 3.960 -0.015 0.000 0.256 42 G C 0.209 175.082 174.900 -0.045 0.000 0.977 42 G CA 0.430 45.524 45.100 -0.010 0.000 0.652 42 G HN 0.353 nan 8.290 nan 0.000 0.531 43 M N 0.273 119.828 119.600 -0.075 0.000 2.364 43 M HA 0.604 5.075 4.480 -0.015 0.000 0.334 43 M C 0.542 176.726 176.300 -0.193 0.000 1.107 43 M CA -0.635 54.573 55.300 -0.154 0.000 0.988 43 M CB 1.649 34.137 32.600 -0.187 0.000 1.673 43 M HN 0.544 nan 8.290 nan 0.000 0.441 44 R N 1.061 121.394 120.500 -0.279 0.000 2.836 44 R HA 0.613 4.943 4.340 -0.015 0.000 0.269 44 R C -1.661 174.443 176.300 -0.326 0.000 1.010 44 R CA -0.911 55.039 56.100 -0.251 0.000 0.930 44 R CB 2.203 32.323 30.300 -0.301 0.000 1.218 44 R HN 0.827 nan 8.270 nan 0.000 0.473 45 W N 2.184 123.282 121.300 -0.336 0.000 2.361 45 W HA 0.420 5.071 4.660 -0.015 0.000 0.314 45 W C -0.181 176.258 176.519 -0.135 0.000 1.041 45 W CA -0.431 56.734 57.345 -0.300 0.000 1.241 45 W CB 1.962 31.320 29.460 -0.170 0.000 1.279 45 W HN 0.945 nan 8.180 nan 0.000 0.436 46 A N 4.425 126.704 122.820 -0.901 0.000 1.902 46 A HA 0.095 4.406 4.320 -0.015 0.000 0.217 46 A C 1.492 179.015 177.584 -0.101 0.000 1.181 46 A CA 1.630 53.314 52.037 -0.588 0.000 0.623 46 A CB -1.190 17.382 19.000 -0.713 0.000 0.818 46 A HN 1.567 nan 8.150 nan 0.000 0.443 47 G N -0.117 108.268 108.800 -0.691 0.000 2.417 47 G HA2 -0.225 3.726 3.960 -0.015 0.000 0.291 47 G HA3 -0.225 3.726 3.960 -0.015 0.000 0.291 47 G C -0.365 174.504 174.900 -0.052 0.000 1.094 47 G CA 0.192 45.170 45.100 -0.202 0.000 1.146 47 G HN 0.717 nan 8.290 nan 0.000 0.519 48 N N -0.328 118.286 118.700 -0.143 0.000 2.415 48 N HA 0.498 5.229 4.740 -0.015 0.000 0.248 48 N C 1.554 177.072 175.510 0.013 0.000 1.271 48 N CA 0.374 53.414 53.050 -0.017 0.000 0.913 48 N CB 0.700 39.175 38.487 -0.021 0.000 1.129 48 N HN 0.551 nan 8.380 nan 0.000 0.444 49 A N 0.879 123.702 122.820 0.004 0.000 2.072 49 A HA 0.020 4.331 4.320 -0.015 0.000 0.216 49 A C 0.254 177.841 177.584 0.006 0.000 1.156 49 A CA 0.967 52.997 52.037 -0.012 0.000 0.701 49 A CB -0.633 18.322 19.000 -0.074 0.000 0.816 49 A HN 0.873 nan 8.150 nan 0.000 0.458 50 N N -2.919 115.786 118.700 0.008 0.000 3.046 50 N HA 0.278 5.009 4.740 -0.015 0.000 0.243 50 N C -0.436 175.067 175.510 -0.011 0.000 1.452 50 N CA -0.360 52.696 53.050 0.010 0.000 0.882 50 N CB 0.303 38.798 38.487 0.014 0.000 1.425 50 N HN -0.167 nan 8.380 nan 0.000 0.517 51 E N -0.283 119.905 120.200 -0.018 0.000 2.107 51 E HA 0.018 4.359 4.350 -0.015 0.000 0.191 51 E C 1.396 177.923 176.600 -0.122 0.000 0.982 51 E CA 0.785 57.158 56.400 -0.044 0.000 0.809 51 E CB -0.136 29.549 29.700 -0.024 0.000 0.756 51 E HN 0.517 nan 8.360 nan 0.000 0.459 52 L N 1.214 122.348 121.223 -0.149 0.000 2.017 52 L HA -0.173 4.158 4.340 -0.015 0.000 0.208 52 L C 1.343 177.946 176.870 -0.445 0.000 1.073 52 L CA 1.786 56.437 54.840 -0.315 0.000 0.745 52 L CB -0.576 41.329 42.059 -0.256 0.000 0.894 52 L HN 0.043 nan 8.230 nan 0.000 0.432 53 N N 0.437 119.029 118.700 -0.180 0.000 2.104 53 N HA -0.162 4.569 4.740 -0.015 0.000 0.190 53 N C 1.870 177.352 175.510 -0.046 0.000 1.024 53 N CA 1.642 54.683 53.050 -0.015 0.000 0.853 53 N CB -0.707 37.811 38.487 0.053 0.000 1.008 53 N HN 0.544 nan 8.380 nan 0.000 0.424 54 A N 0.884 123.657 122.820 -0.078 0.000 1.908 54 A HA -0.019 4.292 4.320 -0.015 0.000 0.218 54 A C 2.360 179.844 177.584 -0.168 0.000 1.181 54 A CA 2.081 54.069 52.037 -0.081 0.000 0.627 54 A CB -0.892 18.089 19.000 -0.031 0.000 0.818 54 A HN 0.338 nan 8.150 nan 0.000 0.445 55 A N -1.407 121.305 122.820 -0.181 0.000 1.898 55 A HA -0.014 4.297 4.320 -0.015 0.000 0.216 55 A C 2.081 179.650 177.584 -0.025 0.000 1.181 55 A CA 1.494 53.431 52.037 -0.167 0.000 0.620 55 A CB -0.772 18.091 19.000 -0.229 0.000 0.819 55 A HN 0.524 nan 8.150 nan 0.000 0.442 56 Y N 0.061 120.349 120.300 -0.019 0.000 2.128 56 Y HA -0.161 4.380 4.550 -0.015 0.000 0.284 56 Y C 2.989 178.774 175.900 -0.193 0.000 1.154 56 Y CA 0.406 58.519 58.100 0.021 0.000 1.149 56 Y CB -1.248 37.209 38.460 -0.006 0.000 0.976 56 Y HN 0.338 nan 8.280 nan 0.000 0.505 57 A N -0.024 122.702 122.820 -0.157 0.000 1.902 57 A HA -0.114 4.197 4.320 -0.015 0.000 0.217 57 A C 2.529 179.613 177.584 -0.834 0.000 1.181 57 A CA 2.028 53.761 52.037 -0.506 0.000 0.623 57 A CB -1.193 17.429 19.000 -0.630 0.000 0.818 57 A HN 0.384 nan 8.150 nan 0.000 0.443 58 A N -0.331 122.002 122.820 -0.812 0.000 1.933 58 A HA -0.201 4.110 4.320 -0.015 0.000 0.218 58 A C 1.948 179.481 177.584 -0.085 0.000 1.175 58 A CA 1.894 53.638 52.037 -0.487 0.000 0.628 58 A CB -0.539 18.358 19.000 -0.172 0.000 0.814 58 A HN 0.580 nan 8.150 nan 0.000 0.444 59 D N -0.144 120.255 120.400 -0.001 0.000 2.084 59 D HA -0.106 4.525 4.640 -0.015 0.000 0.194 59 D C 2.106 178.492 176.300 0.144 0.000 0.990 59 D CA 1.713 55.805 54.000 0.153 0.000 0.826 59 D CB -0.516 40.496 40.800 0.355 0.000 0.971 59 D HN 0.311 nan 8.370 nan 0.000 0.453 60 G N -0.687 108.144 108.800 0.053 0.000 2.440 60 G HA2 -0.323 3.628 3.960 -0.015 0.000 0.218 60 G HA3 -0.323 3.628 3.960 -0.015 0.000 0.218 60 G C 1.684 176.611 174.900 0.045 0.000 1.154 60 G CA 1.008 46.118 45.100 0.017 0.000 0.767 60 G HN 0.387 nan 8.290 nan 0.000 0.552 61 Y N 1.885 122.146 120.300 -0.065 0.000 2.145 61 Y HA 0.029 4.570 4.550 -0.015 0.000 0.286 61 Y C 2.957 178.874 175.900 0.027 0.000 1.145 61 Y CA 1.500 59.619 58.100 0.031 0.000 1.148 61 Y CB -0.318 38.238 38.460 0.161 0.000 0.981 61 Y HN 0.250 nan 8.280 nan 0.000 0.507 62 A N 0.491 123.453 122.820 0.237 0.000 1.902 62 A HA -0.197 4.114 4.320 -0.015 0.000 0.217 62 A C 2.260 179.859 177.584 0.025 0.000 1.181 62 A CA 1.778 53.910 52.037 0.159 0.000 0.623 62 A CB -0.620 18.476 19.000 0.161 0.000 0.818 62 A HN 0.535 nan 8.150 nan 0.000 0.443 63 R N -0.706 119.802 120.500 0.013 0.000 2.096 63 R HA -0.085 4.246 4.340 -0.015 0.000 0.235 63 R C 1.737 177.851 176.300 -0.311 0.000 1.127 63 R CA 1.458 57.538 56.100 -0.032 0.000 0.968 63 R CB -0.264 30.095 30.300 0.099 0.000 0.861 63 R HN 0.462 nan 8.270 nan 0.000 0.440 64 I N 0.018 120.370 120.570 -0.363 0.000 2.494 64 I HA -0.076 4.085 4.170 -0.015 0.000 0.250 64 I C 1.969 177.870 176.117 -0.360 0.000 1.112 64 I CA 1.156 62.155 61.300 -0.500 0.000 1.438 64 I CB -0.452 37.308 38.000 -0.399 0.000 1.111 64 I HN -0.020 nan 8.210 nan 0.000 0.431 65 K N 0.175 120.366 120.400 -0.348 0.000 2.242 65 K HA 0.169 4.480 4.320 -0.015 0.000 0.200 65 K C 1.342 177.891 176.600 -0.085 0.000 1.050 65 K CA 1.231 57.336 56.287 -0.303 0.000 0.981 65 K CB 0.426 32.551 32.500 -0.626 0.000 0.795 65 K HN 0.332 nan 8.250 nan 0.000 0.477 66 G N -0.425 108.374 108.800 -0.002 0.000 3.033 66 G HA2 -0.115 3.836 3.960 -0.015 0.000 0.196 66 G HA3 -0.115 3.836 3.960 -0.015 0.000 0.196 66 G C -0.001 175.045 174.900 0.242 0.000 1.078 66 G CA 0.078 45.275 45.100 0.163 0.000 0.805 66 G HN 0.324 nan 8.290 nan 0.000 0.472 67 M N -0.534 119.215 119.600 0.250 0.000 2.880 67 M HA 0.799 5.270 4.480 -0.015 0.000 0.269 67 M C -0.635 175.855 176.300 0.317 0.000 1.248 67 M CA -0.140 55.317 55.300 0.262 0.000 0.821 67 M CB 1.889 34.675 32.600 0.310 0.000 1.650 67 M HN 1.069 nan 8.290 nan 0.000 0.479 68 S N -0.114 115.744 115.700 0.263 0.000 2.671 68 S HA 0.849 5.310 4.470 -0.015 0.000 0.277 68 S C -1.591 173.102 174.600 0.155 0.000 1.165 68 S CA -0.765 57.591 58.200 0.260 0.000 0.822 68 S CB 1.845 65.223 63.200 0.296 0.000 1.150 68 S HN 1.228 nan 8.310 nan 0.000 0.479 69 C N 1.691 121.063 119.300 0.120 0.000 2.535 69 C HA 0.807 5.258 4.460 -0.015 0.000 0.319 69 C C -0.759 174.330 174.990 0.165 0.000 1.171 69 C CA -0.571 58.517 59.018 0.118 0.000 1.394 69 C CB -0.126 27.664 27.740 0.084 0.000 1.990 69 C HN 0.964 nan 8.230 nan 0.000 0.466 70 I N 6.604 127.273 120.570 0.166 0.000 2.509 70 I HA 0.668 4.829 4.170 -0.015 0.000 0.293 70 I C -1.173 175.094 176.117 0.250 0.000 1.020 70 I CA -0.867 60.539 61.300 0.177 0.000 1.088 70 I CB 1.390 39.420 38.000 0.050 0.000 1.267 70 I HN 0.666 nan 8.210 nan 0.000 0.430 71 I N 6.801 127.554 120.570 0.305 0.000 2.436 71 I HA 0.406 4.567 4.170 -0.015 0.000 0.289 71 I C -0.040 176.286 176.117 0.349 0.000 1.010 71 I CA -0.287 61.214 61.300 0.335 0.000 1.098 71 I CB 2.064 40.297 38.000 0.388 0.000 1.266 71 I HN 0.617 nan 8.210 nan 0.000 0.434 72 T N 0.516 115.244 114.554 0.290 0.000 2.858 72 T HA 0.490 4.831 4.350 -0.015 0.000 0.285 72 T C -0.348 174.468 174.700 0.194 0.000 1.052 72 T CA -0.718 61.533 62.100 0.252 0.000 1.009 72 T CB 2.103 71.143 68.868 0.286 0.000 1.241 72 T HN 0.411 nan 8.240 nan 0.000 0.542 73 T N 0.234 114.890 114.554 0.170 0.000 2.925 73 T HA 0.532 4.873 4.350 -0.015 0.000 0.285 73 T C -0.712 174.102 174.700 0.190 0.000 1.021 73 T CA -0.777 61.456 62.100 0.223 0.000 1.042 73 T CB 0.244 69.254 68.868 0.237 0.000 1.037 73 T HN 0.531 nan 8.240 nan 0.000 0.481 74 F N 3.534 123.570 119.950 0.144 0.000 2.623 74 F HA 0.305 4.823 4.527 -0.015 0.000 0.386 74 F C 1.448 177.224 175.800 -0.040 0.000 1.068 74 F CA 1.930 59.973 58.000 0.072 0.000 1.265 74 F CB -0.257 38.730 39.000 -0.022 0.000 1.026 74 F HN 0.920 nan 8.300 nan 0.000 0.568 75 G N 3.871 112.123 108.800 -0.913 0.000 5.306 75 G HA2 -0.400 3.551 3.960 -0.015 0.000 0.318 75 G HA3 -0.400 3.551 3.960 -0.015 0.000 0.318 75 G C 1.030 175.509 174.900 -0.702 0.000 1.413 75 G CA 1.174 45.504 45.100 -1.283 0.000 0.981 75 G HN 1.571 nan 8.290 nan 0.000 0.788 76 V N -0.088 119.561 119.914 -0.442 0.000 2.515 76 V HA 0.337 4.448 4.120 -0.015 0.000 0.250 76 V C 2.647 178.613 176.094 -0.214 0.000 1.058 76 V CA 2.627 64.731 62.300 -0.327 0.000 1.064 76 V CB -1.229 30.358 31.823 -0.393 0.000 0.675 76 V HN 1.507 nan 8.190 nan 0.000 0.461 77 G N 1.333 110.034 108.800 -0.165 0.000 2.417 77 G HA2 -0.130 3.821 3.960 -0.015 0.000 0.212 77 G HA3 -0.130 3.821 3.960 -0.015 0.000 0.212 77 G C 1.480 176.383 174.900 0.006 0.000 1.187 77 G CA 0.762 45.839 45.100 -0.038 0.000 0.804 77 G HN 0.738 nan 8.290 nan 0.000 0.534 78 E N 0.574 120.781 120.200 0.013 0.000 2.058 78 E HA -0.101 4.240 4.350 -0.015 0.000 0.194 78 E C 2.378 179.015 176.600 0.062 0.000 0.997 78 E CA 0.865 57.355 56.400 0.150 0.000 0.801 78 E CB -0.578 29.181 29.700 0.099 0.000 0.746 78 E HN 0.400 nan 8.360 nan 0.000 0.450 79 L N 1.267 122.419 121.223 -0.119 0.000 2.131 79 L HA -0.120 4.211 4.340 -0.015 0.000 0.210 79 L C 2.608 179.447 176.870 -0.051 0.000 1.092 79 L CA 1.056 55.837 54.840 -0.099 0.000 0.759 79 L CB -0.347 41.589 42.059 -0.205 0.000 0.903 79 L HN 0.178 nan 8.230 nan 0.000 0.435 80 S N 0.024 115.687 115.700 -0.062 0.000 2.399 80 S HA -0.135 4.326 4.470 -0.015 0.000 0.231 80 S C 2.005 176.566 174.600 -0.065 0.000 1.022 80 S CA 1.258 59.428 58.200 -0.051 0.000 0.983 80 S CB -0.139 63.032 63.200 -0.049 0.000 0.803 80 S HN 0.519 nan 8.310 nan 0.000 0.480 81 A N 0.758 123.539 122.820 -0.064 0.000 2.178 81 A HA 0.289 4.599 4.320 -0.015 0.000 0.211 81 A C 1.840 179.364 177.584 -0.100 0.000 1.157 81 A CA 0.169 52.124 52.037 -0.137 0.000 0.780 81 A CB -0.382 18.474 19.000 -0.240 0.000 0.828 81 A HN 0.413 nan 8.150 nan 0.000 0.476 82 L N -0.210 121.003 121.223 -0.017 0.000 2.079 82 L HA -0.221 4.110 4.340 -0.015 0.000 0.210 82 L C 2.456 179.346 176.870 0.034 0.000 1.081 82 L CA 1.892 56.746 54.840 0.024 0.000 0.752 82 L CB -0.657 41.431 42.059 0.050 0.000 0.896 82 L HN 0.517 nan 8.230 nan 0.000 0.433 83 N N 0.528 119.272 118.700 0.073 0.000 2.244 83 N HA -0.125 4.606 4.740 -0.015 0.000 0.183 83 N C 1.789 177.428 175.510 0.215 0.000 1.016 83 N CA 1.425 54.610 53.050 0.225 0.000 0.866 83 N CB -0.143 38.509 38.487 0.275 0.000 0.980 83 N HN 0.227 nan 8.380 nan 0.000 0.430 84 G N 0.752 109.565 108.800 0.021 0.000 2.404 84 G HA2 -0.138 3.813 3.960 -0.015 0.000 0.215 84 G HA3 -0.138 3.813 3.960 -0.015 0.000 0.215 84 G C 1.407 176.312 174.900 0.009 0.000 1.174 84 G CA 0.652 45.785 45.100 0.056 0.000 0.780 84 G HN 0.250 nan 8.290 nan 0.000 0.537 85 I N 2.075 122.612 120.570 -0.056 0.000 2.208 85 I HA -0.155 4.006 4.170 -0.015 0.000 0.245 85 I C 3.284 179.323 176.117 -0.130 0.000 1.097 85 I CA 1.220 62.490 61.300 -0.051 0.000 1.363 85 I CB -1.400 36.603 38.000 0.006 0.000 1.051 85 I HN 0.261 nan 8.210 nan 0.000 0.413 86 A N 1.036 123.716 122.820 -0.234 0.000 1.908 86 A HA -0.139 4.172 4.320 -0.015 0.000 0.218 86 A C 2.520 179.483 177.584 -1.035 0.000 1.181 86 A CA 2.022 53.730 52.037 -0.550 0.000 0.627 86 A CB -1.351 17.321 19.000 -0.548 0.000 0.818 86 A HN 0.444 nan 8.150 nan 0.000 0.445 87 G N -1.040 107.085 108.800 -1.124 0.000 2.408 87 G HA2 -0.092 3.859 3.960 -0.015 0.000 0.217 87 G HA3 -0.092 3.859 3.960 -0.015 0.000 0.217 87 G C 1.783 176.426 174.900 -0.430 0.000 1.150 87 G CA 1.233 45.632 45.100 -1.169 0.000 0.776 87 G HN 0.496 nan 8.290 nan 0.000 0.542 88 S N -0.428 115.141 115.700 -0.218 0.000 2.383 88 S HA -0.111 4.350 4.470 -0.015 0.000 0.227 88 S C 1.921 176.467 174.600 -0.090 0.000 1.026 88 S CA 1.008 59.161 58.200 -0.079 0.000 0.981 88 S CB -0.404 62.798 63.200 0.002 0.000 0.818 88 S HN 0.519 nan 8.310 nan 0.000 0.472 89 Y N 2.314 122.476 120.300 -0.231 0.000 2.145 89 Y HA -0.147 4.394 4.550 -0.015 0.000 0.286 89 Y C 2.485 178.257 175.900 -0.214 0.000 1.145 89 Y CA 1.205 59.174 58.100 -0.218 0.000 1.148 89 Y CB -0.697 37.632 38.460 -0.218 0.000 0.981 89 Y HN 0.224 nan 8.280 nan 0.000 0.507 90 A N 0.115 122.877 122.820 -0.098 0.000 1.940 90 A HA -0.187 4.124 4.320 -0.015 0.000 0.219 90 A C 1.830 179.460 177.584 0.076 0.000 1.176 90 A CA 2.009 54.038 52.037 -0.013 0.000 0.631 90 A CB -0.511 18.480 19.000 -0.015 0.000 0.814 90 A HN 0.635 nan 8.150 nan 0.000 0.446 91 E N -1.044 119.174 120.200 0.030 0.000 2.465 91 E HA 0.090 4.430 4.350 -0.015 0.000 0.195 91 E C -0.926 175.777 176.600 0.171 0.000 1.028 91 E CA -0.226 56.236 56.400 0.103 0.000 0.899 91 E CB -0.131 29.579 29.700 0.018 0.000 1.032 91 E HN 0.738 nan 8.360 nan 0.000 0.468 92 H N -0.416 118.577 119.070 -0.129 0.000 2.827 92 H HA -0.109 4.438 4.556 -0.014 0.000 0.330 92 H C -0.802 174.437 175.328 -0.149 0.000 1.236 92 H CA 0.006 55.965 56.048 -0.149 0.000 1.165 92 H CB -1.749 27.953 29.762 -0.100 0.000 1.532 92 H HN -0.051 nan 8.280 nan 0.000 0.434 93 V N 0.390 120.288 119.914 -0.027 0.000 2.409 93 V HA 0.366 4.477 4.120 -0.015 0.000 0.291 93 V C 1.096 177.192 176.094 0.005 0.000 1.020 93 V CA -0.107 62.193 62.300 -0.000 0.000 0.848 93 V CB 1.998 33.851 31.823 0.050 0.000 0.990 93 V HN 0.581 nan 8.190 nan 0.000 0.430 94 G N 4.147 112.955 108.800 0.013 0.000 2.605 94 G HA2 0.432 4.383 3.960 -0.015 0.000 0.301 94 G HA3 0.432 4.383 3.960 -0.015 0.000 0.301 94 G C -0.438 174.522 174.900 0.100 0.000 0.881 94 G CA -0.013 45.118 45.100 0.051 0.000 1.553 94 G HN 0.524 nan 8.290 nan 0.000 0.483 95 V N 4.147 124.118 119.914 0.096 0.000 2.409 95 V HA 0.296 4.407 4.120 -0.015 0.000 0.291 95 V C -0.143 176.026 176.094 0.124 0.000 1.020 95 V CA -0.959 61.406 62.300 0.109 0.000 0.848 95 V CB 1.624 33.496 31.823 0.082 0.000 0.990 95 V HN 0.591 nan 8.190 nan 0.000 0.430 96 L N 5.291 126.590 121.223 0.128 0.000 2.261 96 L HA 0.428 4.759 4.340 -0.015 0.000 0.289 96 L C -0.058 176.906 176.870 0.157 0.000 1.059 96 L CA 0.278 55.193 54.840 0.125 0.000 0.816 96 L CB 0.335 42.448 42.059 0.091 0.000 1.191 96 L HN 0.750 nan 8.230 nan 0.000 0.431 97 H N 4.887 123.974 119.070 0.028 0.000 2.597 97 H HA 0.478 5.025 4.556 -0.015 0.000 0.303 97 H C -1.215 174.032 175.328 -0.135 0.000 1.057 97 H CA -0.944 55.098 56.048 -0.010 0.000 1.261 97 H CB 0.993 30.776 29.762 0.036 0.000 1.397 97 H HN 0.495 nan 8.280 nan 0.000 0.461 98 V N 6.562 126.483 119.914 0.011 0.000 2.427 98 V HA 0.192 4.303 4.120 -0.015 0.000 0.286 98 V C -0.200 175.765 176.094 -0.214 0.000 1.034 98 V CA -0.659 61.542 62.300 -0.165 0.000 0.893 98 V CB 1.531 33.324 31.823 -0.050 0.000 0.982 98 V HN 0.496 nan 8.190 nan 0.000 0.452 99 V N 3.340 123.031 119.914 -0.371 0.000 2.487 99 V HA 0.606 4.717 4.120 -0.015 0.000 0.298 99 V C 0.671 176.723 176.094 -0.070 0.000 1.028 99 V CA -0.588 61.572 62.300 -0.233 0.000 0.860 99 V CB 1.785 33.380 31.823 -0.380 0.000 0.991 99 V HN 0.960 nan 8.190 nan 0.000 0.427 100 G N 3.564 112.400 108.800 0.059 0.000 2.358 100 G HA2 0.517 4.468 3.960 -0.015 0.000 0.273 100 G HA3 0.517 4.468 3.960 -0.015 0.000 0.273 100 G C -0.238 174.749 174.900 0.145 0.000 1.215 100 G CA -0.005 45.163 45.100 0.113 0.000 0.910 100 G HN 0.989 nan 8.290 nan 0.000 0.467 101 V N 0.905 120.826 119.914 0.011 0.000 3.046 101 V HA 0.810 4.921 4.120 -0.015 0.000 0.316 101 V C -2.611 173.177 176.094 -0.510 0.000 1.104 101 V CA -3.001 59.179 62.300 -0.199 0.000 1.006 101 V CB 2.197 34.010 31.823 -0.017 0.000 1.058 101 V HN 0.469 nan 8.190 nan 0.000 0.440 102 P HA 0.175 nan 4.420 nan 0.000 0.269 102 P C 0.027 177.104 177.300 -0.371 0.000 1.215 102 P CA 0.207 62.848 63.100 -0.765 0.000 0.780 102 P CB 0.303 31.485 31.700 -0.862 0.000 0.898 103 S N 2.319 117.914 115.700 -0.176 0.000 2.559 103 S HA -0.004 4.457 4.470 -0.015 0.000 0.282 103 S C 1.493 175.967 174.600 -0.211 0.000 1.336 103 S CA -0.321 57.798 58.200 -0.135 0.000 1.037 103 S CB -0.173 62.994 63.200 -0.056 0.000 0.853 103 S HN 0.218 nan 8.310 nan 0.000 0.523 104 I N 2.379 122.853 120.570 -0.159 0.000 2.194 104 I HA -0.193 3.968 4.170 -0.015 0.000 0.246 104 I C 2.837 178.854 176.117 -0.166 0.000 1.093 104 I CA 2.083 63.286 61.300 -0.162 0.000 1.355 104 I CB -2.230 35.708 38.000 -0.104 0.000 1.046 104 I HN 0.980 nan 8.210 nan 0.000 0.413 105 S N 1.220 116.844 115.700 -0.126 0.000 2.371 105 S HA -0.044 4.417 4.470 -0.015 0.000 0.224 105 S C 2.271 176.793 174.600 -0.131 0.000 1.029 105 S CA 0.862 59.001 58.200 -0.102 0.000 0.978 105 S CB -0.609 62.554 63.200 -0.062 0.000 0.833 105 S HN 0.381 nan 8.310 nan 0.000 0.466 106 A N 1.912 124.636 122.820 -0.160 0.000 1.933 106 A HA -0.128 4.183 4.320 -0.015 0.000 0.218 106 A C 2.361 179.720 177.584 -0.375 0.000 1.175 106 A CA 1.555 53.482 52.037 -0.183 0.000 0.628 106 A CB -0.800 18.121 19.000 -0.131 0.000 0.814 106 A HN 0.699 nan 8.150 nan 0.000 0.444 107 Q N -0.562 118.873 119.800 -0.609 0.000 2.079 107 Q HA -0.068 4.263 4.340 -0.015 0.000 0.200 107 Q C 2.450 178.233 176.000 -0.361 0.000 0.974 107 Q CA 1.272 56.529 55.803 -0.910 0.000 0.840 107 Q CB -0.428 27.796 28.738 -0.857 0.000 0.898 107 Q HN 0.661 nan 8.270 nan 0.000 0.430 108 A N 2.139 124.827 122.820 -0.221 0.000 1.908 108 A HA -0.207 4.104 4.320 -0.015 0.000 0.218 108 A C 1.806 179.359 177.584 -0.052 0.000 1.181 108 A CA 1.555 53.529 52.037 -0.104 0.000 0.627 108 A CB -0.298 18.653 19.000 -0.082 0.000 0.818 108 A HN 0.215 nan 8.150 nan 0.000 0.445 109 K N -0.353 120.016 120.400 -0.052 0.000 2.444 109 K HA 0.050 4.360 4.320 -0.015 0.000 0.193 109 K C -0.384 176.244 176.600 0.047 0.000 1.024 109 K CA 0.238 56.524 56.287 -0.003 0.000 1.077 109 K CB 0.195 32.693 32.500 -0.004 0.000 0.833 109 K HN 0.467 nan 8.250 nan 0.000 0.517 110 Q N 0.790 120.638 119.800 0.081 0.000 2.451 110 Q HA -0.189 4.142 4.340 -0.015 0.000 0.305 110 Q C -0.471 175.673 176.000 0.240 0.000 1.345 110 Q CA 0.731 56.689 55.803 0.259 0.000 0.854 110 Q CB -2.332 26.524 28.738 0.196 0.000 1.162 110 Q HN 0.474 nan 8.270 nan 0.000 0.440 111 L N 0.390 121.743 121.223 0.216 0.000 2.490 111 L HA 0.037 4.368 4.340 -0.015 0.000 0.274 111 L C 1.368 178.385 176.870 0.245 0.000 1.201 111 L CA -0.016 54.938 54.840 0.190 0.000 0.869 111 L CB 0.097 42.243 42.059 0.145 0.000 1.123 111 L HN 0.316 nan 8.230 nan 0.000 0.484 112 L N 5.437 126.755 121.223 0.158 0.000 2.382 112 L HA 0.203 4.534 4.340 -0.015 0.000 0.259 112 L C 0.058 177.027 176.870 0.166 0.000 1.291 112 L CA -0.090 54.829 54.840 0.132 0.000 1.176 112 L CB -0.294 41.818 42.059 0.089 0.000 1.373 112 L HN 0.493 nan 8.230 nan 0.000 0.426 113 L N 2.446 123.809 121.223 0.234 0.000 2.456 113 L HA 0.261 4.592 4.340 -0.015 0.000 0.257 113 L C 0.546 177.597 176.870 0.303 0.000 1.162 113 L CA -1.002 54.025 54.840 0.312 0.000 0.808 113 L CB 0.529 42.842 42.059 0.423 0.000 1.136 113 L HN 0.471 nan 8.230 nan 0.000 0.466 114 H N 0.749 119.876 119.070 0.094 0.000 2.852 114 H HA -0.003 4.544 4.556 -0.015 0.000 0.362 114 H C 0.031 175.438 175.328 0.131 0.000 1.122 114 H CA -0.075 55.958 56.048 -0.025 0.000 1.419 114 H CB 0.140 29.728 29.762 -0.290 0.000 1.401 114 H HN 0.689 nan 8.280 nan 0.000 0.609 115 H N -1.593 117.612 119.070 0.226 0.000 3.109 115 H HA -0.177 4.370 4.556 -0.015 0.000 0.245 115 H C 0.258 175.826 175.328 0.400 0.000 1.187 115 H CA 1.090 57.280 56.048 0.237 0.000 1.136 115 H CB -2.519 27.403 29.762 0.267 0.000 1.243 115 H HN 0.969 nan 8.280 nan 0.000 0.328 116 T N -2.762 112.055 114.554 0.439 0.000 2.938 116 T HA 0.664 5.004 4.350 -0.015 0.000 0.285 116 T C 1.484 176.336 174.700 0.253 0.000 1.028 116 T CA -0.911 61.428 62.100 0.399 0.000 1.005 116 T CB 1.625 70.581 68.868 0.146 0.000 1.157 116 T HN 0.099 nan 8.240 nan 0.000 0.550 117 L N 0.695 122.017 121.223 0.166 0.000 2.599 117 L HA 0.294 4.624 4.340 -0.015 0.000 0.230 117 L C 1.983 178.880 176.870 0.045 0.000 1.141 117 L CA 0.439 55.340 54.840 0.101 0.000 0.877 117 L CB -0.934 41.148 42.059 0.040 0.000 1.009 117 L HN 1.216 nan 8.230 nan 0.000 0.447 118 G N 1.672 110.490 108.800 0.030 0.000 2.143 118 G HA2 -0.320 3.631 3.960 -0.015 0.000 0.248 118 G HA3 -0.320 3.631 3.960 -0.015 0.000 0.248 118 G C 0.443 175.337 174.900 -0.010 0.000 0.991 118 G CA 0.611 45.724 45.100 0.022 0.000 0.689 118 G HN 0.625 nan 8.290 nan 0.000 0.522 119 N N -0.528 118.139 118.700 -0.055 0.000 2.170 119 N HA 0.408 5.139 4.740 -0.015 0.000 0.222 119 N C 1.530 176.989 175.510 -0.086 0.000 1.218 119 N CA 0.690 53.706 53.050 -0.057 0.000 0.889 119 N CB 0.037 38.490 38.487 -0.056 0.000 1.083 119 N HN 1.508 nan 8.380 nan 0.000 0.520 120 G N 0.340 109.045 108.800 -0.158 0.000 2.184 120 G HA2 -0.294 3.657 3.960 -0.015 0.000 0.264 120 G HA3 -0.294 3.657 3.960 -0.015 0.000 0.264 120 G C -0.554 174.216 174.900 -0.217 0.000 0.975 120 G CA 0.333 45.345 45.100 -0.147 0.000 0.642 120 G HN 0.604 nan 8.290 nan 0.000 0.536 121 D N -0.203 120.020 120.400 -0.295 0.000 2.393 121 D HA 0.517 5.148 4.640 -0.015 0.000 0.232 121 D C 0.840 176.953 176.300 -0.312 0.000 1.192 121 D CA -0.830 53.047 54.000 -0.205 0.000 0.882 121 D CB -0.249 40.446 40.800 -0.176 0.000 1.038 121 D HN 0.096 nan 8.370 nan 0.000 0.499 122 F N 1.138 121.103 119.950 0.024 0.000 2.765 122 F HA 0.055 4.573 4.527 -0.015 0.000 0.302 122 F C 2.403 178.290 175.800 0.146 0.000 1.111 122 F CA 0.241 58.314 58.000 0.123 0.000 1.359 122 F CB 0.287 39.280 39.000 -0.012 0.000 1.097 122 F HN 0.382 nan 8.300 nan 0.000 0.577 123 T N -4.256 110.374 114.554 0.126 0.000 3.037 123 T HA -0.003 4.338 4.350 -0.015 0.000 0.251 123 T C 1.978 176.627 174.700 -0.085 0.000 1.079 123 T CA 0.787 62.931 62.100 0.074 0.000 1.067 123 T CB -0.433 68.442 68.868 0.012 0.000 0.948 123 T HN 0.118 nan 8.240 nan 0.000 0.496 124 V N 0.697 120.429 119.914 -0.302 0.000 2.343 124 V HA -0.032 4.079 4.120 -0.015 0.000 0.247 124 V C 1.994 177.853 176.094 -0.391 0.000 1.051 124 V CA 1.707 63.741 62.300 -0.444 0.000 1.036 124 V CB -0.829 30.610 31.823 -0.640 0.000 0.654 124 V HN 0.508 nan 8.190 nan 0.000 0.451 125 F N 0.040 119.940 119.950 -0.084 0.000 2.234 125 F HA 0.031 4.549 4.527 -0.015 0.000 0.296 125 F C 2.370 178.098 175.800 -0.121 0.000 1.089 125 F CA 1.500 59.424 58.000 -0.127 0.000 1.343 125 F CB -1.457 37.391 39.000 -0.253 0.000 1.040 125 F HN 0.352 nan 8.300 nan 0.000 0.498 126 H N 0.890 119.910 119.070 -0.085 0.000 2.319 126 H HA -0.161 4.386 4.556 -0.015 0.000 0.297 126 H C 2.429 177.541 175.328 -0.360 0.000 1.097 126 H CA 1.665 57.478 56.048 -0.391 0.000 1.285 126 H CB 0.074 29.773 29.762 -0.104 0.000 1.368 126 H HN 0.130 nan 8.280 nan 0.000 0.495 127 R N -0.158 120.188 120.500 -0.257 0.000 2.083 127 R HA -0.172 4.159 4.340 -0.015 0.000 0.237 127 R C 2.651 178.835 176.300 -0.192 0.000 1.137 127 R CA 1.930 57.867 56.100 -0.272 0.000 0.951 127 R CB -0.213 29.960 30.300 -0.213 0.000 0.851 127 R HN 0.449 nan 8.270 nan 0.000 0.434 128 M N -0.279 119.246 119.600 -0.125 0.000 2.117 128 M HA -0.131 4.340 4.480 -0.015 0.000 0.262 128 M C 2.302 178.543 176.300 -0.099 0.000 1.065 128 M CA 1.481 56.737 55.300 -0.073 0.000 1.114 128 M CB -0.125 32.485 32.600 0.016 0.000 1.361 128 M HN 0.018 nan 8.290 nan 0.000 0.408 129 S N 0.266 115.878 115.700 -0.147 0.000 2.447 129 S HA 0.002 4.463 4.470 -0.015 0.000 0.233 129 S C 1.942 176.439 174.600 -0.173 0.000 1.006 129 S CA 0.979 59.086 58.200 -0.156 0.000 0.957 129 S CB -0.250 62.782 63.200 -0.280 0.000 0.773 129 S HN 0.526 nan 8.310 nan 0.000 0.507 130 A N 2.222 124.917 122.820 -0.209 0.000 2.070 130 A HA -0.086 4.225 4.320 -0.015 0.000 0.220 130 A C 1.815 179.304 177.584 -0.159 0.000 1.159 130 A CA 1.071 53.013 52.037 -0.159 0.000 0.656 130 A CB -0.430 18.454 19.000 -0.192 0.000 0.800 130 A HN 0.487 nan 8.150 nan 0.000 0.453 131 N N 0.091 118.687 118.700 -0.174 0.000 2.381 131 N HA -0.056 4.675 4.740 -0.015 0.000 0.182 131 N C 1.139 176.436 175.510 -0.355 0.000 1.025 131 N CA 1.618 54.544 53.050 -0.206 0.000 0.888 131 N CB -0.066 38.330 38.487 -0.151 0.000 0.965 131 N HN 0.809 nan 8.380 nan 0.000 0.438 132 I N -3.008 117.354 120.570 -0.346 0.000 3.658 132 I HA 0.355 4.516 4.170 -0.015 0.000 0.328 132 I C -0.533 175.386 176.117 -0.329 0.000 1.567 132 I CA -0.384 60.600 61.300 -0.528 0.000 1.078 132 I CB 0.493 38.317 38.000 -0.293 0.000 1.267 132 I HN -0.288 nan 8.210 nan 0.000 0.495 133 S N 0.804 116.385 115.700 -0.198 0.000 2.542 133 S HA 0.297 4.758 4.470 -0.015 0.000 0.293 133 S C 0.573 175.276 174.600 0.171 0.000 1.089 133 S CA -0.431 57.820 58.200 0.085 0.000 0.961 133 S CB 2.739 66.003 63.200 0.106 0.000 1.062 133 S HN 0.334 nan 8.310 nan 0.000 0.483 134 E N 1.669 122.023 120.200 0.257 0.000 2.072 134 E HA -0.007 4.334 4.350 -0.015 0.000 0.191 134 E C 0.629 177.308 176.600 0.131 0.000 0.985 134 E CA 1.357 57.880 56.400 0.204 0.000 0.801 134 E CB 0.228 30.007 29.700 0.132 0.000 0.750 134 E HN 0.560 nan 8.360 nan 0.000 0.452 135 T N -1.634 112.997 114.554 0.129 0.000 2.821 135 T HA 0.536 4.877 4.350 -0.015 0.000 0.306 135 T C -1.351 173.440 174.700 0.152 0.000 1.313 135 T CA -0.174 61.996 62.100 0.116 0.000 1.012 135 T CB 1.269 70.197 68.868 0.101 0.000 1.298 135 T HN 0.196 nan 8.240 nan 0.000 0.502 136 T N -0.367 114.288 114.554 0.168 0.000 2.883 136 T HA 0.894 5.235 4.350 -0.015 0.000 0.296 136 T C -1.091 173.733 174.700 0.206 0.000 1.117 136 T CA -0.592 61.658 62.100 0.250 0.000 1.006 136 T CB 1.659 70.746 68.868 0.365 0.000 1.191 136 T HN 1.096 nan 8.240 nan 0.000 0.508 137 A N 1.686 124.606 122.820 0.168 0.000 2.455 137 A HA 0.782 5.093 4.320 -0.015 0.000 0.300 137 A C -0.983 176.588 177.584 -0.021 0.000 1.040 137 A CA -0.876 51.210 52.037 0.082 0.000 0.697 137 A CB 1.841 20.869 19.000 0.046 0.000 1.265 137 A HN 1.033 nan 8.150 nan 0.000 0.407 138 M N 3.871 123.458 119.600 -0.022 0.000 2.085 138 M HA 0.531 5.002 4.480 -0.015 0.000 0.309 138 M C -1.464 174.825 176.300 -0.019 0.000 0.947 138 M CA -0.792 54.465 55.300 -0.072 0.000 0.918 138 M CB 0.578 33.141 32.600 -0.062 0.000 1.504 138 M HN 0.505 nan 8.290 nan 0.000 0.420 139 I N 4.933 125.478 120.570 -0.041 0.000 2.496 139 I HA 0.227 4.388 4.170 -0.015 0.000 0.285 139 I C 1.105 177.200 176.117 -0.036 0.000 1.080 139 I CA 0.366 61.643 61.300 -0.038 0.000 1.404 139 I CB 0.481 38.448 38.000 -0.054 0.000 1.403 139 I HN 0.940 nan 8.210 nan 0.000 0.539 140 T N 0.059 114.596 114.554 -0.029 0.000 2.969 140 T HA 0.159 4.500 4.350 -0.015 0.000 0.258 140 T C 0.076 174.753 174.700 -0.038 0.000 0.962 140 T CA -0.308 61.772 62.100 -0.033 0.000 0.903 140 T CB 0.362 69.218 68.868 -0.020 0.000 1.177 140 T HN 0.619 nan 8.240 nan 0.000 0.511 141 D N 0.362 120.739 120.400 -0.038 0.000 2.934 141 D HA 0.265 4.896 4.640 -0.015 0.000 0.230 141 D C 0.545 176.813 176.300 -0.053 0.000 1.204 141 D CA -0.848 53.127 54.000 -0.042 0.000 0.873 141 D CB 1.668 42.447 40.800 -0.034 0.000 1.645 141 D HN -0.070 nan 8.370 nan 0.000 0.502 142 I N 2.264 122.800 120.570 -0.058 0.000 2.567 142 I HA -0.106 4.054 4.170 -0.015 0.000 0.257 142 I C 2.133 178.199 176.117 -0.085 0.000 1.184 142 I CA 1.564 62.820 61.300 -0.074 0.000 1.451 142 I CB -0.363 37.597 38.000 -0.066 0.000 1.089 142 I HN 0.629 nan 8.210 nan 0.000 0.441 143 A N -0.717 122.064 122.820 -0.065 0.000 1.898 143 A HA -0.158 4.153 4.320 -0.015 0.000 0.216 143 A C 2.197 179.740 177.584 -0.067 0.000 1.181 143 A CA 2.063 54.064 52.037 -0.061 0.000 0.620 143 A CB -1.090 17.884 19.000 -0.042 0.000 0.819 143 A HN 0.510 nan 8.150 nan 0.000 0.442 144 T N -3.890 110.628 114.554 -0.060 0.000 3.092 144 T HA 0.557 4.898 4.350 -0.015 0.000 0.258 144 T C 1.514 176.173 174.700 -0.068 0.000 1.031 144 T CA 0.774 62.842 62.100 -0.053 0.000 0.925 144 T CB 0.378 69.228 68.868 -0.029 0.000 1.036 144 T HN 0.426 nan 8.240 nan 0.000 0.544 145 A N 3.021 125.784 122.820 -0.095 0.000 1.902 145 A HA 0.121 4.432 4.320 -0.015 0.000 0.217 145 A C 0.093 177.585 177.584 -0.153 0.000 1.181 145 A CA 1.115 53.086 52.037 -0.111 0.000 0.623 145 A CB -1.554 17.373 19.000 -0.121 0.000 0.818 145 A HN 0.460 nan 8.150 nan 0.000 0.443 146 P HA -0.145 nan 4.420 nan 0.000 0.215 146 P C 1.766 179.036 177.300 -0.051 0.000 1.157 146 P CA 2.027 64.883 63.100 -0.406 0.000 0.868 146 P CB -0.152 31.188 31.700 -0.600 0.000 0.788 147 A N -0.072 122.725 122.820 -0.038 0.000 1.940 147 A HA -0.225 4.086 4.320 -0.015 0.000 0.219 147 A C 2.229 179.832 177.584 0.031 0.000 1.176 147 A CA 1.592 53.640 52.037 0.019 0.000 0.631 147 A CB -1.100 17.902 19.000 0.005 0.000 0.814 147 A HN 0.089 nan 8.150 nan 0.000 0.446 148 E N -0.205 120.001 120.200 0.009 0.000 2.107 148 E HA -0.099 4.242 4.350 -0.015 0.000 0.191 148 E C 2.008 178.628 176.600 0.033 0.000 0.982 148 E CA 0.831 57.242 56.400 0.019 0.000 0.809 148 E CB -0.326 29.375 29.700 0.002 0.000 0.756 148 E HN 0.726 nan 8.360 nan 0.000 0.459 149 I N 1.624 122.219 120.570 0.042 0.000 2.163 149 I HA -0.293 3.868 4.170 -0.015 0.000 0.243 149 I C 1.918 178.085 176.117 0.084 0.000 1.085 149 I CA 1.263 62.605 61.300 0.070 0.000 1.347 149 I CB -0.254 37.835 38.000 0.148 0.000 1.044 149 I HN -0.029 nan 8.210 nan 0.000 0.408 150 D N 0.401 120.871 120.400 0.117 0.000 2.104 150 D HA -0.233 4.398 4.640 -0.015 0.000 0.194 150 D C 2.175 178.516 176.300 0.068 0.000 0.994 150 D CA 1.228 55.282 54.000 0.090 0.000 0.830 150 D CB -0.359 40.502 40.800 0.103 0.000 0.959 150 D HN 0.259 nan 8.370 nan 0.000 0.452 151 R N 0.226 120.765 120.500 0.065 0.000 2.081 151 R HA -0.109 4.221 4.340 -0.015 0.000 0.235 151 R C 2.126 178.468 176.300 0.070 0.000 1.131 151 R CA 1.426 57.565 56.100 0.064 0.000 0.960 151 R CB -0.496 29.838 30.300 0.057 0.000 0.856 151 R HN 0.183 nan 8.270 nan 0.000 0.436 152 C N 0.377 119.715 119.300 0.064 0.000 2.446 152 C HA -0.016 4.435 4.460 -0.015 0.000 0.277 152 C C 2.575 177.612 174.990 0.077 0.000 1.275 152 C CA 0.492 59.551 59.018 0.069 0.000 1.727 152 C CB -0.731 27.039 27.740 0.051 0.000 2.010 152 C HN 0.533 nan 8.230 nan 0.000 0.486 153 I N 0.536 121.145 120.570 0.065 0.000 2.252 153 I HA -0.200 3.961 4.170 -0.015 0.000 0.245 153 I C 2.853 179.031 176.117 0.103 0.000 1.102 153 I CA 1.448 62.789 61.300 0.068 0.000 1.385 153 I CB -0.641 37.375 38.000 0.027 0.000 1.064 153 I HN 0.365 nan 8.210 nan 0.000 0.414 154 R N 0.802 121.359 120.500 0.095 0.000 2.083 154 R HA -0.174 4.157 4.340 -0.015 0.000 0.237 154 R C 2.250 178.641 176.300 0.152 0.000 1.137 154 R CA 2.287 58.461 56.100 0.125 0.000 0.951 154 R CB -0.399 29.960 30.300 0.098 0.000 0.851 154 R HN 0.222 nan 8.270 nan 0.000 0.434 155 T N 0.309 114.934 114.554 0.120 0.000 2.708 155 T HA -0.113 4.228 4.350 -0.015 0.000 0.266 155 T C 1.739 176.509 174.700 0.117 0.000 1.037 155 T CA 1.897 64.064 62.100 0.111 0.000 1.146 155 T CB -0.430 68.496 68.868 0.096 0.000 0.865 155 T HN 0.417 nan 8.240 nan 0.000 0.435 156 T N 0.985 115.616 114.554 0.128 0.000 2.624 156 T HA -0.185 4.156 4.350 -0.015 0.000 0.268 156 T C 1.619 176.404 174.700 0.141 0.000 1.041 156 T CA 1.706 63.884 62.100 0.129 0.000 1.159 156 T CB -0.553 68.399 68.868 0.140 0.000 0.863 156 T HN 0.458 nan 8.240 nan 0.000 0.434 157 Y N 1.746 122.080 120.300 0.055 0.000 2.184 157 Y HA -0.079 4.462 4.550 -0.014 0.000 0.290 157 Y C 2.479 178.415 175.900 0.059 0.000 1.129 157 Y CA 1.162 59.292 58.100 0.051 0.000 1.144 157 Y CB -0.425 38.064 38.460 0.047 0.000 0.995 157 Y HN 0.103 nan 8.280 nan 0.000 0.513 158 V N -1.971 117.993 119.914 0.082 0.000 2.871 158 V HA -0.064 4.047 4.120 -0.015 0.000 0.256 158 V C 1.807 177.919 176.094 0.030 0.000 1.082 158 V CA 2.128 64.441 62.300 0.021 0.000 1.105 158 V CB -1.184 30.711 31.823 0.119 0.000 0.713 158 V HN 0.575 nan 8.190 nan 0.000 0.473 159 T N -4.359 110.225 114.554 0.051 0.000 3.037 159 T HA 0.081 4.422 4.350 -0.015 0.000 0.251 159 T C 0.983 175.738 174.700 0.092 0.000 1.079 159 T CA 0.390 62.541 62.100 0.085 0.000 1.067 159 T CB -0.211 68.688 68.868 0.052 0.000 0.948 159 T HN 0.434 nan 8.240 nan 0.000 0.496 160 Q N 0.843 120.635 119.800 -0.014 0.000 2.452 160 Q HA -0.137 4.194 4.340 -0.015 0.000 0.318 160 Q C -0.468 175.481 176.000 -0.085 0.000 1.386 160 Q CA 0.830 56.580 55.803 -0.088 0.000 0.872 160 Q CB -1.379 27.207 28.738 -0.254 0.000 1.151 160 Q HN 0.720 nan 8.270 nan 0.000 0.417 161 R N -0.626 119.839 120.500 -0.058 0.000 2.740 161 R HA 0.506 4.837 4.340 -0.015 0.000 0.273 161 R C -2.543 173.780 176.300 0.039 0.000 0.998 161 R CA -2.131 53.914 56.100 -0.092 0.000 0.900 161 R CB 1.763 31.921 30.300 -0.237 0.000 1.223 161 R HN -0.135 nan 8.270 nan 0.000 0.466 162 P HA 0.042 nan 4.420 nan 0.000 0.267 162 P C -1.004 176.399 177.300 0.172 0.000 1.200 162 P CA -0.086 63.100 63.100 0.143 0.000 0.772 162 P CB 0.628 32.425 31.700 0.162 0.000 0.855 163 V N 3.370 123.388 119.914 0.173 0.000 2.789 163 V HA 0.327 4.438 4.120 -0.015 0.000 0.311 163 V C -0.990 175.233 176.094 0.215 0.000 1.073 163 V CA -0.648 61.759 62.300 0.179 0.000 0.921 163 V CB 1.891 33.795 31.823 0.134 0.000 1.009 163 V HN 0.393 nan 8.190 nan 0.000 0.426 164 Y N 5.047 125.389 120.300 0.070 0.000 2.331 164 Y HA 0.747 5.288 4.550 -0.015 0.000 0.338 164 Y C -0.820 175.056 175.900 -0.040 0.000 0.992 164 Y CA -0.765 57.344 58.100 0.015 0.000 1.121 164 Y CB 1.639 40.114 38.460 0.025 0.000 1.184 164 Y HN 0.562 nan 8.280 nan 0.000 0.469 165 L N 6.798 127.794 121.223 -0.378 0.000 2.377 165 L HA 0.691 5.022 4.340 -0.015 0.000 0.270 165 L C -0.545 176.053 176.870 -0.454 0.000 0.991 165 L CA -0.300 54.376 54.840 -0.273 0.000 0.851 165 L CB 1.195 43.169 42.059 -0.141 0.000 1.218 165 L HN 0.746 nan 8.230 nan 0.000 0.420 166 G N 5.720 114.307 108.800 -0.354 0.000 2.322 166 G HA2 0.572 4.522 3.960 -0.015 0.000 0.309 166 G HA3 0.572 4.522 3.960 -0.015 0.000 0.309 166 G C -1.048 173.766 174.900 -0.143 0.000 1.121 166 G CA -0.479 44.459 45.100 -0.272 0.000 0.886 166 G HN 0.560 nan 8.290 nan 0.000 0.447 167 L N 4.169 125.324 121.223 -0.113 0.000 2.345 167 L HA 0.285 4.616 4.340 -0.015 0.000 0.274 167 L C -2.306 174.533 176.870 -0.053 0.000 0.999 167 L CA -1.928 52.866 54.840 -0.076 0.000 0.849 167 L CB 2.502 44.518 42.059 -0.072 0.000 1.220 167 L HN 0.300 nan 8.230 nan 0.000 0.422 168 P HA -0.044 nan 4.420 nan 0.000 0.264 168 P C 0.524 177.805 177.300 -0.031 0.000 1.183 168 P CA 0.211 63.267 63.100 -0.074 0.000 0.763 168 P CB 1.055 32.700 31.700 -0.091 0.000 0.807 169 A N 4.665 127.486 122.820 0.002 0.000 1.908 169 A HA -0.249 4.062 4.320 -0.015 0.000 0.218 169 A C 1.933 179.533 177.584 0.027 0.000 1.181 169 A CA 2.054 54.127 52.037 0.060 0.000 0.627 169 A CB -1.304 17.789 19.000 0.154 0.000 0.818 169 A HN 0.727 nan 8.150 nan 0.000 0.445 170 N N -0.019 118.683 118.700 0.004 0.000 2.166 170 N HA -0.133 4.598 4.740 -0.015 0.000 0.186 170 N C 1.336 176.837 175.510 -0.015 0.000 1.019 170 N CA 1.573 54.619 53.050 -0.007 0.000 0.856 170 N CB -0.537 37.938 38.487 -0.021 0.000 0.993 170 N HN 0.295 nan 8.380 nan 0.000 0.426 171 L N 1.648 122.856 121.223 -0.026 0.000 2.291 171 L HA -0.009 4.322 4.340 -0.015 0.000 0.214 171 L C 2.586 179.440 176.870 -0.028 0.000 1.120 171 L CA 0.676 55.496 54.840 -0.034 0.000 0.799 171 L CB -1.156 40.874 42.059 -0.047 0.000 0.925 171 L HN 0.259 nan 8.230 nan 0.000 0.446 172 V N -3.835 116.071 119.914 -0.014 0.000 2.913 172 V HA -0.106 4.005 4.120 -0.015 0.000 0.260 172 V C 1.450 177.548 176.094 0.008 0.000 1.098 172 V CA 1.600 63.897 62.300 -0.004 0.000 1.121 172 V CB -0.469 31.361 31.823 0.013 0.000 0.714 172 V HN 0.324 nan 8.190 nan 0.000 0.487 173 D N 0.047 120.449 120.400 0.005 0.000 2.369 173 D HA 0.306 4.937 4.640 -0.015 0.000 0.211 173 D C 0.761 177.060 176.300 -0.001 0.000 1.077 173 D CA 0.009 54.014 54.000 0.009 0.000 0.842 173 D CB 0.527 41.333 40.800 0.010 0.000 0.947 173 D HN 0.424 nan 8.370 nan 0.000 0.509 174 L N 1.451 122.667 121.223 -0.013 0.000 2.417 174 L HA 0.146 4.477 4.340 -0.015 0.000 0.268 174 L C 0.739 177.594 176.870 -0.025 0.000 1.158 174 L CA -0.259 54.569 54.840 -0.022 0.000 0.819 174 L CB 0.514 42.553 42.059 -0.033 0.000 1.112 174 L HN -0.214 nan 8.230 nan 0.000 0.458 175 N N 1.375 120.060 118.700 -0.024 0.000 2.524 175 N HA 0.459 5.190 4.740 -0.015 0.000 0.283 175 N C -0.576 174.906 175.510 -0.047 0.000 1.142 175 N CA -0.224 52.812 53.050 -0.024 0.000 0.984 175 N CB 2.169 40.649 38.487 -0.012 0.000 1.155 175 N HN 0.389 nan 8.380 nan 0.000 0.467 176 V N -0.799 119.083 119.914 -0.053 0.000 3.078 176 V HA 0.676 4.787 4.120 -0.015 0.000 0.311 176 V C -2.804 173.265 176.094 -0.042 0.000 1.138 176 V CA -2.534 59.713 62.300 -0.090 0.000 1.007 176 V CB 2.119 33.811 31.823 -0.217 0.000 1.045 176 V HN 0.374 nan 8.190 nan 0.000 0.432 177 P HA 0.299 nan 4.420 nan 0.000 0.266 177 P C 0.682 178.012 177.300 0.050 0.000 1.215 177 P CA 0.505 63.607 63.100 0.003 0.000 0.763 177 P CB 1.140 32.839 31.700 -0.002 0.000 0.806 178 A N 4.822 127.679 122.820 0.062 0.000 2.019 178 A HA -0.219 4.091 4.320 -0.015 0.000 0.219 178 A C 2.064 179.699 177.584 0.084 0.000 1.164 178 A CA 1.397 53.488 52.037 0.090 0.000 0.644 178 A CB -0.918 18.119 19.000 0.062 0.000 0.805 178 A HN 0.482 nan 8.150 nan 0.000 0.449 179 K N -0.212 120.223 120.400 0.059 0.000 2.218 179 K HA -0.121 4.190 4.320 -0.015 0.000 0.205 179 K C 1.670 178.309 176.600 0.065 0.000 1.046 179 K CA 1.229 57.545 56.287 0.048 0.000 0.933 179 K CB -0.372 32.148 32.500 0.033 0.000 0.728 179 K HN 0.558 nan 8.250 nan 0.000 0.454 180 L N 0.678 121.961 121.223 0.101 0.000 2.129 180 L HA -0.230 4.101 4.340 -0.015 0.000 0.212 180 L C 2.123 179.079 176.870 0.143 0.000 1.087 180 L CA 1.073 56.001 54.840 0.146 0.000 0.757 180 L CB -0.432 41.757 42.059 0.215 0.000 0.896 180 L HN 0.237 nan 8.230 nan 0.000 0.434 181 L N -0.734 120.559 121.223 0.116 0.000 2.362 181 L HA -0.164 4.166 4.340 -0.015 0.000 0.219 181 L C 2.545 179.411 176.870 -0.007 0.000 1.134 181 L CA 0.484 55.324 54.840 -0.000 0.000 0.807 181 L CB -0.431 41.606 42.059 -0.036 0.000 0.927 181 L HN 0.358 nan 8.230 nan 0.000 0.447 182 Q N -0.560 119.251 119.800 0.018 0.000 2.297 182 Q HA 0.019 4.350 4.340 -0.015 0.000 0.204 182 Q C 0.588 176.593 176.000 0.009 0.000 0.962 182 Q CA 0.651 56.460 55.803 0.010 0.000 0.879 182 Q CB -0.233 28.515 28.738 0.016 0.000 0.947 182 Q HN 0.346 nan 8.270 nan 0.000 0.462 183 T N 3.442 118.006 114.554 0.017 0.000 2.744 183 T HA 0.359 4.699 4.350 -0.015 0.000 0.291 183 T C -2.379 172.324 174.700 0.006 0.000 0.957 183 T CA -1.374 60.735 62.100 0.015 0.000 1.002 183 T CB 1.453 70.336 68.868 0.025 0.000 0.919 183 T HN -0.048 nan 8.240 nan 0.000 0.468 184 P HA 0.135 nan 4.420 nan 0.000 0.268 184 P C -0.048 177.248 177.300 -0.007 0.000 1.208 184 P CA -0.339 62.751 63.100 -0.017 0.000 0.777 184 P CB 0.383 32.074 31.700 -0.016 0.000 0.875 185 I N 1.693 122.251 120.570 -0.020 0.000 2.556 185 I HA -0.005 4.155 4.170 -0.015 0.000 0.284 185 I C 1.036 177.156 176.117 0.006 0.000 1.114 185 I CA 0.082 61.381 61.300 -0.002 0.000 1.418 185 I CB 0.100 38.091 38.000 -0.015 0.000 1.394 185 I HN 0.290 nan 8.210 nan 0.000 0.552 186 D N 7.912 128.329 120.400 0.029 0.000 2.342 186 D HA 0.040 4.671 4.640 -0.015 0.000 0.260 186 D C 0.358 176.697 176.300 0.064 0.000 1.278 186 D CA 0.102 54.129 54.000 0.045 0.000 0.910 186 D CB 0.829 41.661 40.800 0.054 0.000 1.079 186 D HN 0.343 nan 8.370 nan 0.000 0.496 187 M N 2.043 121.681 119.600 0.064 0.000 2.475 187 M HA 0.027 4.498 4.480 -0.015 0.000 0.261 187 M C 0.488 176.910 176.300 0.204 0.000 1.177 187 M CA -0.160 55.207 55.300 0.112 0.000 0.979 187 M CB -0.611 31.968 32.600 -0.037 0.000 1.482 187 M HN 0.252 nan 8.290 nan 0.000 0.484 188 S N 0.584 116.381 115.700 0.162 0.000 2.565 188 S HA 0.705 5.166 4.470 -0.015 0.000 0.290 188 S C -0.060 174.657 174.600 0.194 0.000 1.150 188 S CA -0.838 57.472 58.200 0.184 0.000 1.058 188 S CB 1.775 65.070 63.200 0.158 0.000 1.032 188 S HN 0.345 nan 8.310 nan 0.000 0.510 189 L N 2.435 123.799 121.223 0.235 0.000 2.461 189 L HA 0.256 4.587 4.340 -0.015 0.000 0.272 189 L C 0.873 177.928 176.870 0.309 0.000 1.197 189 L CA -0.352 54.642 54.840 0.257 0.000 0.836 189 L CB 0.240 42.433 42.059 0.222 0.000 1.105 189 L HN 0.666 nan 8.230 nan 0.000 0.477 190 K N 2.578 123.118 120.400 0.232 0.000 2.326 190 K HA 0.252 4.563 4.320 -0.015 0.000 0.275 190 K C -2.232 174.477 176.600 0.183 0.000 1.018 190 K CA -1.617 54.766 56.287 0.161 0.000 0.962 190 K CB 0.255 32.822 32.500 0.111 0.000 0.953 190 K HN 0.275 nan 8.250 nan 0.000 0.475 191 P HA 0.006 nan 4.420 nan 0.000 0.270 191 P C -0.502 176.794 177.300 -0.007 0.000 1.223 191 P CA -0.231 62.739 63.100 -0.215 0.000 0.785 191 P CB 0.435 31.973 31.700 -0.270 0.000 0.923 192 N N 0.773 119.491 118.700 0.030 0.000 2.399 192 N HA 0.011 4.741 4.740 -0.015 0.000 0.250 192 N C -0.109 175.423 175.510 0.036 0.000 1.272 192 N CA -0.012 53.093 53.050 0.092 0.000 0.928 192 N CB -0.177 38.389 38.487 0.132 0.000 1.158 192 N HN 0.501 nan 8.380 nan 0.000 0.463 193 D N -0.098 120.335 120.400 0.054 0.000 2.520 193 D HA 0.079 4.710 4.640 -0.015 0.000 0.243 193 D C 0.887 177.204 176.300 0.028 0.000 1.160 193 D CA -0.047 53.978 54.000 0.041 0.000 0.877 193 D CB 0.560 41.395 40.800 0.058 0.000 1.150 193 D HN 0.490 nan 8.370 nan 0.000 0.494 194 A N 4.209 127.035 122.820 0.011 0.000 1.883 194 A HA -0.218 4.093 4.320 -0.015 0.000 0.217 194 A C 1.928 179.518 177.584 0.010 0.000 1.186 194 A CA 1.478 53.516 52.037 0.001 0.000 0.624 194 A CB -0.476 18.520 19.000 -0.006 0.000 0.822 194 A HN 0.796 nan 8.150 nan 0.000 0.444 195 E N -0.864 119.348 120.200 0.021 0.000 2.072 195 E HA -0.121 4.220 4.350 -0.015 0.000 0.191 195 E C 2.313 178.937 176.600 0.040 0.000 0.985 195 E CA 1.146 57.562 56.400 0.028 0.000 0.801 195 E CB -0.157 29.564 29.700 0.034 0.000 0.750 195 E HN 0.567 nan 8.360 nan 0.000 0.452 196 S N 0.434 116.170 115.700 0.061 0.000 2.371 196 S HA -0.188 4.272 4.470 -0.015 0.000 0.224 196 S C 1.961 176.560 174.600 -0.002 0.000 1.029 196 S CA 1.135 59.393 58.200 0.097 0.000 0.978 196 S CB -0.075 63.221 63.200 0.159 0.000 0.833 196 S HN 0.247 nan 8.310 nan 0.000 0.466 197 E N 0.815 121.014 120.200 -0.002 0.000 2.058 197 E HA -0.239 4.102 4.350 -0.015 0.000 0.194 197 E C 2.143 178.705 176.600 -0.063 0.000 0.997 197 E CA 1.311 57.691 56.400 -0.034 0.000 0.801 197 E CB -0.204 29.504 29.700 0.012 0.000 0.746 197 E HN 0.498 nan 8.360 nan 0.000 0.450 198 K N 0.800 121.179 120.400 -0.035 0.000 2.032 198 K HA -0.255 4.056 4.320 -0.015 0.000 0.209 198 K C 2.165 178.729 176.600 -0.060 0.000 1.048 198 K CA 1.830 58.096 56.287 -0.035 0.000 0.927 198 K CB -0.158 32.333 32.500 -0.014 0.000 0.712 198 K HN 0.114 nan 8.250 nan 0.000 0.441 199 E N 0.141 120.305 120.200 -0.060 0.000 2.049 199 E HA -0.205 4.136 4.350 -0.015 0.000 0.198 199 E C 1.881 178.351 176.600 -0.216 0.000 1.007 199 E CA 1.817 58.172 56.400 -0.074 0.000 0.809 199 E CB -0.001 29.715 29.700 0.028 0.000 0.749 199 E HN 0.179 nan 8.360 nan 0.000 0.450 200 V N 1.119 120.785 119.914 -0.413 0.000 2.287 200 V HA -0.292 3.819 4.120 -0.015 0.000 0.248 200 V C 2.422 178.350 176.094 -0.276 0.000 1.053 200 V CA 1.976 63.940 62.300 -0.559 0.000 1.027 200 V CB -0.434 31.016 31.823 -0.623 0.000 0.646 200 V HN 0.352 nan 8.190 nan 0.000 0.447 201 I N 0.025 120.495 120.570 -0.166 0.000 2.179 201 I HA -0.241 3.920 4.170 -0.015 0.000 0.242 201 I C 2.314 178.394 176.117 -0.061 0.000 1.088 201 I CA 1.725 62.978 61.300 -0.080 0.000 1.357 201 I CB -0.533 37.445 38.000 -0.035 0.000 1.051 201 I HN 0.322 nan 8.210 nan 0.000 0.409 202 D N -0.024 120.341 120.400 -0.059 0.000 2.149 202 D HA -0.198 4.433 4.640 -0.015 0.000 0.198 202 D C 2.180 178.459 176.300 -0.035 0.000 0.990 202 D CA 1.813 55.792 54.000 -0.034 0.000 0.839 202 D CB -0.475 40.311 40.800 -0.023 0.000 0.948 202 D HN 0.262 nan 8.370 nan 0.000 0.460 203 T N -0.035 114.482 114.554 -0.061 0.000 2.777 203 T HA -0.063 4.278 4.350 -0.015 0.000 0.266 203 T C 2.188 176.861 174.700 -0.046 0.000 1.040 203 T CA 0.604 62.676 62.100 -0.047 0.000 1.141 203 T CB -0.248 68.585 68.868 -0.058 0.000 0.868 203 T HN 0.057 nan 8.240 nan 0.000 0.444 204 I N 0.711 121.238 120.570 -0.071 0.000 2.179 204 I HA -0.134 4.027 4.170 -0.015 0.000 0.242 204 I C 2.443 178.562 176.117 0.004 0.000 1.088 204 I CA 1.222 62.497 61.300 -0.042 0.000 1.357 204 I CB -0.360 37.610 38.000 -0.050 0.000 1.051 204 I HN 0.270 nan 8.210 nan 0.000 0.409 205 L N 0.336 121.562 121.223 0.005 0.000 2.042 205 L HA -0.206 4.125 4.340 -0.015 0.000 0.210 205 L C 2.716 179.600 176.870 0.023 0.000 1.076 205 L CA 1.491 56.344 54.840 0.022 0.000 0.749 205 L CB -0.768 41.299 42.059 0.013 0.000 0.893 205 L HN 0.300 nan 8.230 nan 0.000 0.432 206 V N -2.537 117.383 119.914 0.011 0.000 2.427 206 V HA -0.217 3.893 4.120 -0.015 0.000 0.248 206 V C 2.214 178.315 176.094 0.011 0.000 1.051 206 V CA 1.315 63.623 62.300 0.012 0.000 1.048 206 V CB -0.577 31.250 31.823 0.007 0.000 0.666 206 V HN 0.333 nan 8.190 nan 0.000 0.456 207 L N 0.326 121.551 121.223 0.004 0.000 2.046 207 L HA -0.157 4.174 4.340 -0.015 0.000 0.208 207 L C 2.519 179.388 176.870 -0.001 0.000 1.077 207 L CA 2.336 57.173 54.840 -0.005 0.000 0.747 207 L CB -0.765 41.285 42.059 -0.016 0.000 0.896 207 L HN 0.370 nan 8.230 nan 0.000 0.432 208 D N -0.034 120.383 120.400 0.027 0.000 2.104 208 D HA -0.216 4.415 4.640 -0.015 0.000 0.194 208 D C 2.210 178.551 176.300 0.069 0.000 0.994 208 D CA 1.254 55.294 54.000 0.066 0.000 0.830 208 D CB 0.132 41.002 40.800 0.118 0.000 0.959 208 D HN 0.068 nan 8.370 nan 0.000 0.452 209 K N -0.053 120.382 120.400 0.059 0.000 2.147 209 K HA -0.111 4.200 4.320 -0.015 0.000 0.205 209 K C 0.992 177.618 176.600 0.044 0.000 1.049 209 K CA 1.127 57.450 56.287 0.059 0.000 0.936 209 K CB 0.210 32.736 32.500 0.043 0.000 0.722 209 K HN 0.169 nan 8.250 nan 0.000 0.446 210 D N -0.063 120.350 120.400 0.022 0.000 2.348 210 D HA 0.029 4.660 4.640 -0.015 0.000 0.211 210 D C 0.007 176.305 176.300 -0.003 0.000 0.998 210 D CA 0.243 54.249 54.000 0.010 0.000 0.873 210 D CB 0.256 41.058 40.800 0.002 0.000 0.925 210 D HN 0.131 nan 8.370 nan 0.000 0.524 211 A N 1.050 123.855 122.820 -0.025 0.000 2.409 211 A HA 0.193 4.503 4.320 -0.015 0.000 0.262 211 A C 1.202 178.768 177.584 -0.030 0.000 1.113 211 A CA -0.156 51.836 52.037 -0.075 0.000 0.790 211 A CB 0.761 19.650 19.000 -0.185 0.000 1.046 211 A HN -0.183 nan 8.150 nan 0.000 0.496 212 K N 0.951 121.342 120.400 -0.015 0.000 2.335 212 K HA 0.055 4.366 4.320 -0.015 0.000 0.195 212 K C 0.085 176.743 176.600 0.098 0.000 1.058 212 K CA 0.590 56.913 56.287 0.060 0.000 0.988 212 K CB 0.250 32.766 32.500 0.026 0.000 0.880 212 K HN 0.701 nan 8.250 nan 0.000 0.513 213 N N 1.335 120.022 118.700 -0.021 0.000 2.703 213 N HA 0.147 4.878 4.740 -0.015 0.000 0.283 213 N C -2.949 172.430 175.510 -0.218 0.000 1.851 213 N CA -1.775 51.259 53.050 -0.027 0.000 0.826 213 N CB 0.949 39.426 38.487 -0.016 0.000 1.239 213 N HN -0.136 nan 8.380 nan 0.000 0.495 214 P HA 0.218 nan 4.420 nan 0.000 0.277 214 P C -0.539 176.454 177.300 -0.511 0.000 1.240 214 P CA -0.355 62.362 63.100 -0.639 0.000 0.798 214 P CB 1.535 32.507 31.700 -1.213 0.000 0.979 215 V N 0.112 119.848 119.914 -0.297 0.000 3.007 215 V HA 0.629 4.739 4.120 -0.015 0.000 0.311 215 V C -0.724 175.349 176.094 -0.035 0.000 1.120 215 V CA -1.114 61.129 62.300 -0.094 0.000 0.980 215 V CB 1.963 33.773 31.823 -0.023 0.000 1.033 215 V HN 0.299 nan 8.190 nan 0.000 0.429 216 I N 3.850 124.462 120.570 0.071 0.000 2.377 216 I HA 0.578 4.739 4.170 -0.015 0.000 0.293 216 I C -0.988 175.184 176.117 0.091 0.000 0.987 216 I CA -0.666 60.667 61.300 0.054 0.000 1.185 216 I CB 1.818 39.837 38.000 0.033 0.000 1.341 216 I HN 0.593 nan 8.210 nan 0.000 0.455 217 L N 7.117 128.373 121.223 0.055 0.000 2.377 217 L HA 0.701 5.032 4.340 -0.015 0.000 0.270 217 L C -0.353 176.567 176.870 0.083 0.000 0.991 217 L CA -0.284 54.613 54.840 0.096 0.000 0.851 217 L CB 1.274 43.369 42.059 0.061 0.000 1.218 217 L HN 0.639 nan 8.230 nan 0.000 0.420 218 A N 3.494 126.365 122.820 0.084 0.000 2.289 218 A HA 0.652 4.963 4.320 -0.015 0.000 0.298 218 A C -0.553 177.074 177.584 0.072 0.000 1.208 218 A CA -0.348 51.714 52.037 0.042 0.000 0.845 218 A CB 0.376 19.386 19.000 0.016 0.000 1.125 218 A HN 0.734 nan 8.150 nan 0.000 0.517 219 D N 1.300 121.733 120.400 0.056 0.000 2.727 219 D HA 0.638 5.269 4.640 -0.015 0.000 0.264 219 D C 1.450 177.767 176.300 0.028 0.000 1.101 219 D CA 0.235 54.277 54.000 0.071 0.000 1.122 219 D CB 1.648 42.519 40.800 0.117 0.000 1.390 219 D HN 0.408 nan 8.370 nan 0.000 0.606 220 A N -0.191 122.644 122.820 0.024 0.000 1.915 220 A HA -0.234 4.077 4.320 -0.015 0.000 0.220 220 A C 2.267 179.840 177.584 -0.018 0.000 1.198 220 A CA 2.273 54.306 52.037 -0.007 0.000 0.647 220 A CB -1.176 17.814 19.000 -0.015 0.000 0.825 220 A HN 0.642 nan 8.150 nan 0.000 0.456 221 C N -1.767 117.532 119.300 -0.002 0.000 2.522 221 C HA 0.008 4.459 4.460 -0.015 0.000 0.271 221 C C 2.745 177.761 174.990 0.042 0.000 1.425 221 C CA -0.126 58.919 59.018 0.046 0.000 1.751 221 C CB -2.283 25.518 27.740 0.103 0.000 1.775 221 C HN 0.797 nan 8.230 nan 0.000 0.557 222 C N 0.539 119.837 119.300 -0.004 0.000 2.413 222 C HA -0.128 4.322 4.460 -0.015 0.000 0.276 222 C C 3.175 178.150 174.990 -0.025 0.000 1.236 222 C CA 2.202 61.201 59.018 -0.031 0.000 1.735 222 C CB -1.242 26.469 27.740 -0.048 0.000 2.031 222 C HN 0.655 nan 8.230 nan 0.000 0.474 223 S N -0.482 115.200 115.700 -0.030 0.000 2.371 223 S HA -0.014 4.447 4.470 -0.015 0.000 0.221 223 S C 2.168 176.759 174.600 -0.014 0.000 1.036 223 S CA 0.675 58.860 58.200 -0.025 0.000 0.965 223 S CB -0.360 62.795 63.200 -0.075 0.000 0.845 223 S HN 0.621 nan 8.310 nan 0.000 0.475 224 R N 0.784 121.251 120.500 -0.055 0.000 2.092 224 R HA 0.057 4.388 4.340 -0.015 0.000 0.231 224 R C 0.975 177.048 176.300 -0.379 0.000 1.119 224 R CA 1.094 57.089 56.100 -0.175 0.000 0.970 224 R CB -1.005 29.175 30.300 -0.200 0.000 0.864 224 R HN 0.595 nan 8.270 nan 0.000 0.440 225 H N 0.254 119.302 119.070 -0.037 0.000 2.524 225 H HA 0.072 4.619 4.556 -0.016 0.000 0.299 225 H C -0.400 174.880 175.328 -0.080 0.000 1.074 225 H CA -0.402 55.609 56.048 -0.061 0.000 1.115 225 H CB 0.011 29.745 29.762 -0.047 0.000 1.522 225 H HN 0.095 nan 8.280 nan 0.000 0.543 226 D N 0.999 121.390 120.400 -0.014 0.000 2.705 226 D HA -0.161 4.470 4.640 -0.015 0.000 0.240 226 D C 0.430 176.712 176.300 -0.030 0.000 1.137 226 D CA 0.741 54.728 54.000 -0.022 0.000 0.677 226 D CB -1.273 39.502 40.800 -0.043 0.000 1.049 226 D HN 0.325 nan 8.370 nan 0.000 0.427 227 V N -2.199 117.692 119.914 -0.037 0.000 2.988 227 V HA 0.325 4.436 4.120 -0.015 0.000 0.356 227 V C 1.727 177.775 176.094 -0.077 0.000 1.380 227 V CA -0.047 62.211 62.300 -0.070 0.000 1.184 227 V CB 0.446 32.209 31.823 -0.100 0.000 1.204 227 V HN 0.134 nan 8.190 nan 0.000 0.530 228 K N 1.672 122.042 120.400 -0.051 0.000 2.097 228 K HA 0.093 4.404 4.320 -0.015 0.000 0.205 228 K C 2.319 178.884 176.600 -0.059 0.000 1.050 228 K CA 1.671 57.927 56.287 -0.053 0.000 0.938 228 K CB -0.216 32.269 32.500 -0.025 0.000 0.718 228 K HN 0.596 nan 8.250 nan 0.000 0.442 229 A N 1.517 124.310 122.820 -0.045 0.000 1.898 229 A HA -0.179 4.132 4.320 -0.015 0.000 0.216 229 A C 1.881 179.428 177.584 -0.062 0.000 1.181 229 A CA 1.506 53.518 52.037 -0.042 0.000 0.620 229 A CB -0.322 18.663 19.000 -0.024 0.000 0.819 229 A HN 0.186 nan 8.150 nan 0.000 0.442 230 E N -1.039 119.117 120.200 -0.073 0.000 2.072 230 E HA -0.110 4.231 4.350 -0.015 0.000 0.191 230 E C 2.126 178.646 176.600 -0.133 0.000 0.985 230 E CA 1.531 57.875 56.400 -0.094 0.000 0.801 230 E CB -0.509 29.131 29.700 -0.100 0.000 0.750 230 E HN 0.565 nan 8.360 nan 0.000 0.452 231 T N 0.040 114.504 114.554 -0.150 0.000 2.777 231 T HA -0.194 4.147 4.350 -0.015 0.000 0.266 231 T C 1.835 176.440 174.700 -0.159 0.000 1.040 231 T CA 1.697 63.690 62.100 -0.177 0.000 1.141 231 T CB -0.137 68.629 68.868 -0.169 0.000 0.868 231 T HN 0.085 nan 8.240 nan 0.000 0.444 232 K N 0.359 120.680 120.400 -0.131 0.000 2.032 232 K HA -0.139 4.172 4.320 -0.015 0.000 0.209 232 K C 2.333 178.853 176.600 -0.134 0.000 1.048 232 K CA 1.487 57.694 56.287 -0.135 0.000 0.927 232 K CB -0.102 32.344 32.500 -0.089 0.000 0.712 232 K HN 0.313 nan 8.250 nan 0.000 0.441 233 K N 0.490 120.827 120.400 -0.105 0.000 2.063 233 K HA -0.187 4.124 4.320 -0.015 0.000 0.208 233 K C 2.202 178.727 176.600 -0.126 0.000 1.048 233 K CA 1.375 57.606 56.287 -0.095 0.000 0.928 233 K CB -0.300 32.156 32.500 -0.073 0.000 0.713 233 K HN 0.146 nan 8.250 nan 0.000 0.442 234 L N 1.788 122.919 121.223 -0.152 0.000 2.017 234 L HA -0.162 4.168 4.340 -0.015 0.000 0.208 234 L C 2.047 178.782 176.870 -0.225 0.000 1.073 234 L CA 1.497 56.226 54.840 -0.186 0.000 0.745 234 L CB -0.324 41.617 42.059 -0.197 0.000 0.894 234 L HN 0.112 nan 8.230 nan 0.000 0.432 235 I N -0.244 120.196 120.570 -0.216 0.000 2.118 235 I HA -0.345 3.816 4.170 -0.015 0.000 0.241 235 I C 2.155 178.147 176.117 -0.208 0.000 1.070 235 I CA 1.692 62.846 61.300 -0.243 0.000 1.327 235 I CB -0.629 37.167 38.000 -0.339 0.000 1.034 235 I HN 0.316 nan 8.210 nan 0.000 0.405 236 D N 0.616 120.922 120.400 -0.157 0.000 2.117 236 D HA -0.123 4.508 4.640 -0.015 0.000 0.197 236 D C 2.327 178.584 176.300 -0.070 0.000 0.987 236 D CA 1.281 55.257 54.000 -0.040 0.000 0.829 236 D CB -0.171 40.622 40.800 -0.012 0.000 0.961 236 D HN 0.297 nan 8.370 nan 0.000 0.460 237 L N 0.093 121.239 121.223 -0.129 0.000 2.109 237 L HA -0.081 4.250 4.340 -0.015 0.000 0.207 237 L C 2.344 179.087 176.870 -0.212 0.000 1.086 237 L CA 0.950 55.707 54.840 -0.137 0.000 0.760 237 L CB -0.233 41.745 42.059 -0.135 0.000 0.910 237 L HN -0.005 nan 8.230 nan 0.000 0.437 238 T N -2.068 112.257 114.554 -0.382 0.000 2.894 238 T HA -0.051 4.290 4.350 -0.015 0.000 0.258 238 T C 0.750 175.173 174.700 -0.461 0.000 1.043 238 T CA 0.316 61.957 62.100 -0.765 0.000 1.141 238 T CB 0.142 68.012 68.868 -1.662 0.000 0.873 238 T HN 0.222 nan 8.240 nan 0.000 0.449 239 Q N -0.526 119.153 119.800 -0.202 0.000 2.493 239 Q HA -0.124 4.207 4.340 -0.015 0.000 0.260 239 Q C -0.779 175.379 176.000 0.263 0.000 0.905 239 Q CA 0.439 56.297 55.803 0.091 0.000 1.140 239 Q CB -2.183 26.672 28.738 0.196 0.000 1.435 239 Q HN 0.441 nan 8.270 nan 0.000 0.581 240 F N 0.942 120.850 119.950 -0.071 0.000 2.410 240 F HA 0.329 4.856 4.527 -0.000 0.000 0.334 240 F C -1.265 174.498 175.800 -0.061 0.000 1.134 240 F CA -2.552 55.344 58.000 -0.174 0.000 1.227 240 F CB -0.595 38.232 39.000 -0.289 0.000 1.194 240 F HN -0.175 nan 8.300 nan 0.000 0.571 241 P HA 0.267 nan 4.420 nan 0.000 0.267 241 P C -1.214 176.034 177.300 -0.087 0.000 1.200 241 P CA -0.020 63.071 63.100 -0.016 0.000 0.772 241 P CB 0.560 32.305 31.700 0.075 0.000 0.855 242 A N 2.836 125.459 122.820 -0.328 0.000 2.374 242 A HA 0.755 5.066 4.320 -0.015 0.000 0.305 242 A C -1.266 176.024 177.584 -0.490 0.000 1.053 242 A CA -0.360 51.549 52.037 -0.213 0.000 0.726 242 A CB 0.556 19.496 19.000 -0.101 0.000 1.229 242 A HN 0.338 nan 8.150 nan 0.000 0.431 243 F N 0.782 120.698 119.950 -0.058 0.000 2.598 243 F HA 0.771 5.293 4.527 -0.007 0.000 0.327 243 F C 0.186 176.021 175.800 0.057 0.000 1.057 243 F CA -0.880 57.073 58.000 -0.078 0.000 0.957 243 F CB 2.254 41.185 39.000 -0.115 0.000 1.278 243 F HN 0.456 nan 8.300 nan 0.000 0.484 244 V N 0.441 120.541 119.914 0.310 0.000 2.962 244 V HA 0.681 4.792 4.120 -0.015 0.000 0.313 244 V C -0.588 175.624 176.094 0.197 0.000 1.099 244 V CA -0.472 61.964 62.300 0.226 0.000 0.971 244 V CB 2.465 34.412 31.823 0.207 0.000 1.028 244 V HN 0.935 nan 8.190 nan 0.000 0.430 245 T N 2.713 117.357 114.554 0.151 0.000 2.881 245 T HA 0.499 4.840 4.350 -0.015 0.000 0.278 245 T C -2.044 172.677 174.700 0.035 0.000 0.982 245 T CA -1.583 60.590 62.100 0.123 0.000 0.989 245 T CB 1.366 70.325 68.868 0.151 0.000 1.058 245 T HN 0.475 nan 8.240 nan 0.000 0.529 246 P HA -0.097 nan 4.420 nan 0.000 0.215 246 P C 1.697 178.960 177.300 -0.061 0.000 1.157 246 P CA 1.220 64.269 63.100 -0.084 0.000 0.874 246 P CB -0.041 31.573 31.700 -0.144 0.000 0.790 247 M N -1.374 118.209 119.600 -0.029 0.000 2.394 247 M HA 0.038 4.509 4.480 -0.015 0.000 0.264 247 M C 1.528 177.819 176.300 -0.014 0.000 1.073 247 M CA 1.695 56.984 55.300 -0.018 0.000 1.111 247 M CB -0.370 32.230 32.600 -0.001 0.000 1.401 247 M HN -0.105 nan 8.290 nan 0.000 0.448 248 G N -0.090 108.708 108.800 -0.002 0.000 3.088 248 G HA2 0.036 3.987 3.960 -0.015 0.000 0.217 248 G HA3 0.036 3.987 3.960 -0.015 0.000 0.217 248 G C 0.242 175.126 174.900 -0.026 0.000 1.159 248 G CA -0.412 44.680 45.100 -0.013 0.000 0.760 248 G HN 0.290 nan 8.290 nan 0.000 0.550 249 K N 0.654 121.041 120.400 -0.022 0.000 2.472 249 K HA 0.326 4.637 4.320 -0.015 0.000 0.280 249 K C 1.416 178.046 176.600 0.050 0.000 1.028 249 K CA 1.070 57.343 56.287 -0.023 0.000 1.045 249 K CB 0.067 32.510 32.500 -0.096 0.000 0.902 249 K HN 0.242 nan 8.250 nan 0.000 0.478 250 G N 1.682 110.531 108.800 0.081 0.000 2.259 250 G HA2 -0.329 3.622 3.960 -0.015 0.000 0.217 250 G HA3 -0.329 3.622 3.960 -0.015 0.000 0.217 250 G C 0.842 175.696 174.900 -0.077 0.000 1.001 250 G CA 0.463 45.602 45.100 0.065 0.000 0.627 250 G HN 0.712 nan 8.290 nan 0.000 0.501 251 S N 0.228 115.874 115.700 -0.090 0.000 2.453 251 S HA 0.383 4.844 4.470 -0.015 0.000 0.231 251 S C 1.194 175.755 174.600 -0.064 0.000 1.005 251 S CA 0.968 59.115 58.200 -0.088 0.000 0.949 251 S CB -0.281 62.875 63.200 -0.073 0.000 0.774 251 S HN 1.645 nan 8.310 nan 0.000 0.510 252 I N -1.160 119.374 120.570 -0.060 0.000 2.646 252 I HA 0.579 4.740 4.170 -0.015 0.000 0.299 252 I C -1.640 174.398 176.117 -0.132 0.000 1.036 252 I CA -1.054 60.201 61.300 -0.076 0.000 1.074 252 I CB 1.495 39.473 38.000 -0.037 0.000 1.258 252 I HN -0.291 nan 8.210 nan 0.000 0.430 253 D N 5.038 125.368 120.400 -0.116 0.000 2.358 253 D HA 0.076 4.707 4.640 -0.015 0.000 0.258 253 D C 0.601 176.743 176.300 -0.263 0.000 1.223 253 D CA 0.324 54.251 54.000 -0.122 0.000 0.886 253 D CB 1.292 42.075 40.800 -0.029 0.000 1.120 253 D HN 0.622 nan 8.370 nan 0.000 0.482 254 E N 1.196 121.139 120.200 -0.428 0.000 2.482 254 E HA -0.087 4.254 4.350 -0.015 0.000 0.196 254 E C 0.935 177.359 176.600 -0.294 0.000 1.047 254 E CA 0.332 56.221 56.400 -0.852 0.000 0.869 254 E CB 0.348 29.573 29.700 -0.793 0.000 0.836 254 E HN 0.328 nan 8.360 nan 0.000 0.520 255 Q N -0.030 119.701 119.800 -0.114 0.000 2.360 255 Q HA 0.012 4.343 4.340 -0.015 0.000 0.202 255 Q C 0.434 176.444 176.000 0.017 0.000 0.915 255 Q CA 0.234 56.023 55.803 -0.023 0.000 0.943 255 Q CB 0.045 28.769 28.738 -0.023 0.000 1.064 255 Q HN 0.368 nan 8.270 nan 0.000 0.511 256 H N 3.090 122.143 119.070 -0.029 0.000 2.848 256 H HA 0.011 4.557 4.556 -0.016 0.000 0.341 256 H C -1.501 173.848 175.328 0.035 0.000 1.060 256 H CA -1.168 54.882 56.048 0.002 0.000 1.444 256 H CB 1.392 31.154 29.762 0.001 0.000 1.446 256 H HN -0.109 nan 8.280 nan 0.000 0.583 257 P HA -0.070 nan 4.420 nan 0.000 0.228 257 P C 0.811 178.132 177.300 0.036 0.000 1.151 257 P CA 0.854 63.880 63.100 -0.123 0.000 0.770 257 P CB 0.335 31.919 31.700 -0.193 0.000 0.786 258 R N -1.776 118.889 120.500 0.274 0.000 2.393 258 R HA 0.136 4.467 4.340 -0.015 0.000 0.244 258 R C 0.265 176.606 176.300 0.067 0.000 0.920 258 R CA -0.586 55.640 56.100 0.210 0.000 1.076 258 R CB -0.972 29.489 30.300 0.269 0.000 1.119 258 R HN 0.283 nan 8.270 nan 0.000 0.524 259 Y N 0.355 120.651 120.300 -0.007 0.000 2.377 259 Y HA 0.307 4.851 4.550 -0.009 0.000 0.330 259 Y C 1.299 177.025 175.900 -0.291 0.000 1.108 259 Y CA -0.010 57.989 58.100 -0.168 0.000 1.308 259 Y CB 1.044 39.461 38.460 -0.073 0.000 1.216 259 Y HN 0.081 nan 8.280 nan 0.000 0.518 260 G N 2.593 110.557 108.800 -1.395 0.000 2.850 260 G HA2 0.463 4.414 3.960 -0.015 0.000 0.211 260 G HA3 0.463 4.414 3.960 -0.015 0.000 0.211 260 G C 0.366 174.771 174.900 -0.825 0.000 1.124 260 G CA 0.294 44.653 45.100 -1.236 0.000 0.769 260 G HN 1.359 nan 8.290 nan 0.000 0.535 261 G N -1.169 106.856 108.800 -1.292 0.000 2.316 261 G HA2 0.146 4.097 3.960 -0.015 0.000 0.349 261 G HA3 0.146 4.097 3.960 -0.015 0.000 0.349 261 G C -1.296 173.594 174.900 -0.017 0.000 1.274 261 G CA -0.303 44.511 45.100 -0.477 0.000 1.018 261 G HN 0.649 nan 8.290 nan 0.000 0.486 262 V N 1.162 121.139 119.914 0.105 0.000 2.333 262 V HA 0.475 4.586 4.120 -0.015 0.000 0.274 262 V C -0.314 175.856 176.094 0.128 0.000 1.028 262 V CA -0.430 61.943 62.300 0.122 0.000 0.851 262 V CB 0.905 32.744 31.823 0.026 0.000 1.000 262 V HN 0.785 nan 8.190 nan 0.000 0.456 263 Y N 5.521 125.833 120.300 0.020 0.000 2.350 263 Y HA 0.498 5.041 4.550 -0.012 0.000 0.340 263 Y C 0.327 176.205 175.900 -0.037 0.000 1.006 263 Y CA -0.501 57.553 58.100 -0.078 0.000 1.166 263 Y CB 1.368 39.712 38.460 -0.193 0.000 1.168 263 Y HN 0.376 nan 8.280 nan 0.000 0.502 264 V N 6.776 126.341 119.914 -0.582 0.000 2.711 264 V HA 0.374 4.485 4.120 -0.015 0.000 0.335 264 V C 0.954 176.734 176.094 -0.522 0.000 1.235 264 V CA -0.070 61.983 62.300 -0.412 0.000 1.250 264 V CB -0.370 31.344 31.823 -0.181 0.000 1.469 264 V HN 1.238 nan 8.190 nan 0.000 0.646 265 G N 2.682 110.795 108.800 -1.145 0.000 2.622 265 G HA2 -0.413 3.538 3.960 -0.015 0.000 0.307 265 G HA3 -0.413 3.538 3.960 -0.015 0.000 0.307 265 G C 1.167 175.886 174.900 -0.302 0.000 1.226 265 G CA 1.301 46.051 45.100 -0.583 0.000 0.997 265 G HN 0.982 nan 8.290 nan 0.000 0.551 266 T N -0.127 114.351 114.554 -0.127 0.000 3.035 266 T HA 0.261 4.602 4.350 -0.015 0.000 0.268 266 T C 2.303 176.955 174.700 -0.079 0.000 1.109 266 T CA 1.595 63.652 62.100 -0.072 0.000 1.119 266 T CB -0.042 68.806 68.868 -0.034 0.000 0.900 266 T HN 0.516 nan 8.240 nan 0.000 0.503 267 L N 1.345 122.504 121.223 -0.107 0.000 2.591 267 L HA 0.203 4.534 4.340 -0.015 0.000 0.228 267 L C 0.890 177.707 176.870 -0.089 0.000 1.133 267 L CA -0.281 54.509 54.840 -0.083 0.000 0.880 267 L CB -0.406 41.613 42.059 -0.067 0.000 1.033 267 L HN 0.194 nan 8.230 nan 0.000 0.450 268 S N 0.184 115.809 115.700 -0.125 0.000 2.584 268 S HA 0.122 4.583 4.470 -0.015 0.000 0.270 268 S C 0.303 174.880 174.600 -0.038 0.000 1.346 268 S CA -0.497 57.651 58.200 -0.086 0.000 1.018 268 S CB 0.585 63.737 63.200 -0.080 0.000 0.899 268 S HN 0.154 nan 8.310 nan 0.000 0.542 269 K N 2.175 122.565 120.400 -0.015 0.000 2.524 269 K HA -0.008 4.303 4.320 -0.015 0.000 0.279 269 K C -1.689 174.912 176.600 0.002 0.000 0.993 269 K CA -0.908 55.377 56.287 -0.003 0.000 1.030 269 K CB -0.148 32.357 32.500 0.008 0.000 0.891 269 K HN 0.302 nan 8.250 nan 0.000 0.488 270 P HA -0.251 nan 4.420 nan 0.000 0.218 270 P C 0.662 177.965 177.300 0.005 0.000 1.154 270 P CA 1.436 64.537 63.100 0.001 0.000 0.872 270 P CB 0.207 31.907 31.700 0.000 0.000 0.790 271 E N -0.812 119.395 120.200 0.011 0.000 2.072 271 E HA -0.109 4.231 4.350 -0.015 0.000 0.191 271 E C 1.961 178.575 176.600 0.022 0.000 0.985 271 E CA 1.073 57.483 56.400 0.017 0.000 0.801 271 E CB -0.415 29.301 29.700 0.025 0.000 0.750 271 E HN 0.061 nan 8.360 nan 0.000 0.452 272 V N 1.678 121.614 119.914 0.035 0.000 2.295 272 V HA -0.272 3.839 4.120 -0.015 0.000 0.246 272 V C 2.449 178.503 176.094 -0.067 0.000 1.049 272 V CA 1.900 64.217 62.300 0.028 0.000 1.024 272 V CB -0.501 31.377 31.823 0.092 0.000 0.648 272 V HN 0.223 nan 8.190 nan 0.000 0.447 273 K N -0.129 120.284 120.400 0.022 0.000 2.044 273 K HA -0.255 4.056 4.320 -0.015 0.000 0.210 273 K C 2.145 178.727 176.600 -0.030 0.000 1.049 273 K CA 1.873 58.205 56.287 0.074 0.000 0.927 273 K CB -0.102 32.428 32.500 0.049 0.000 0.713 273 K HN 0.388 nan 8.250 nan 0.000 0.443 274 E N 0.036 120.210 120.200 -0.043 0.000 2.152 274 E HA -0.095 4.246 4.350 -0.015 0.000 0.192 274 E C 1.883 178.421 176.600 -0.104 0.000 0.983 274 E CA 1.012 57.380 56.400 -0.053 0.000 0.818 274 E CB -0.145 29.541 29.700 -0.024 0.000 0.758 274 E HN 0.445 nan 8.360 nan 0.000 0.467 275 A N 0.900 123.639 122.820 -0.135 0.000 1.898 275 A HA -0.108 4.203 4.320 -0.015 0.000 0.216 275 A C 2.579 179.960 177.584 -0.339 0.000 1.181 275 A CA 1.318 53.271 52.037 -0.140 0.000 0.620 275 A CB -0.578 18.437 19.000 0.026 0.000 0.819 275 A HN 0.125 nan 8.150 nan 0.000 0.442 276 V N 0.186 119.707 119.914 -0.655 0.000 2.270 276 V HA -0.238 3.873 4.120 -0.015 0.000 0.245 276 V C 2.310 178.125 176.094 -0.465 0.000 1.043 276 V CA 2.220 64.032 62.300 -0.813 0.000 1.014 276 V CB -0.899 30.103 31.823 -1.369 0.000 0.645 276 V HN 0.631 nan 8.190 nan 0.000 0.447 277 E N 0.722 120.751 120.200 -0.286 0.000 2.274 277 E HA -0.122 4.219 4.350 -0.015 0.000 0.194 277 E C 2.146 178.694 176.600 -0.086 0.000 0.996 277 E CA 1.223 57.565 56.400 -0.097 0.000 0.840 277 E CB -0.150 29.553 29.700 0.004 0.000 0.772 277 E HN 0.731 nan 8.360 nan 0.000 0.491 278 S N 0.490 116.123 115.700 -0.112 0.000 2.603 278 S HA 0.188 4.649 4.470 -0.015 0.000 0.220 278 S C 0.988 175.527 174.600 -0.101 0.000 0.967 278 S CA -0.086 58.066 58.200 -0.080 0.000 0.920 278 S CB 0.057 63.220 63.200 -0.061 0.000 0.773 278 S HN 0.194 nan 8.310 nan 0.000 0.529 279 A N 2.653 125.378 122.820 -0.159 0.000 2.520 279 A HA 0.302 4.613 4.320 -0.015 0.000 0.235 279 A C 0.919 178.410 177.584 -0.156 0.000 1.065 279 A CA 0.240 52.170 52.037 -0.180 0.000 0.764 279 A CB 0.098 18.937 19.000 -0.269 0.000 1.002 279 A HN 0.568 nan 8.150 nan 0.000 0.502 280 D N 0.038 120.352 120.400 -0.143 0.000 2.363 280 D HA 0.318 4.949 4.640 -0.015 0.000 0.214 280 D C -0.290 175.926 176.300 -0.140 0.000 1.093 280 D CA -0.021 53.908 54.000 -0.118 0.000 0.837 280 D CB 0.075 40.826 40.800 -0.081 0.000 0.948 280 D HN 0.286 nan 8.370 nan 0.000 0.507 281 L N -0.014 121.094 121.223 -0.193 0.000 2.641 281 L HA 0.438 4.768 4.340 -0.015 0.000 0.261 281 L C -2.148 174.579 176.870 -0.238 0.000 0.926 281 L CA -0.662 54.063 54.840 -0.191 0.000 0.917 281 L CB 1.846 43.791 42.059 -0.189 0.000 1.361 281 L HN -0.051 nan 8.230 nan 0.000 0.417 282 I N 5.843 126.271 120.570 -0.238 0.000 2.389 282 I HA 0.396 4.557 4.170 -0.015 0.000 0.288 282 I C -0.697 175.353 176.117 -0.113 0.000 0.999 282 I CA -0.593 60.546 61.300 -0.268 0.000 1.129 282 I CB 1.699 39.388 38.000 -0.519 0.000 1.288 282 I HN 0.472 nan 8.210 nan 0.000 0.444 283 L N 5.821 127.027 121.223 -0.027 0.000 2.288 283 L HA 0.297 4.628 4.340 -0.015 0.000 0.283 283 L C 0.371 177.320 176.870 0.131 0.000 1.072 283 L CA -0.120 54.807 54.840 0.144 0.000 0.862 283 L CB 0.934 43.102 42.059 0.183 0.000 1.245 283 L HN 0.550 nan 8.230 nan 0.000 0.432 284 S N 3.325 119.134 115.700 0.182 0.000 2.410 284 S HA 0.452 4.913 4.470 -0.015 0.000 0.304 284 S C -0.303 174.391 174.600 0.156 0.000 1.095 284 S CA -0.557 57.723 58.200 0.134 0.000 1.089 284 S CB 0.790 64.067 63.200 0.129 0.000 0.968 284 S HN 0.286 nan 8.310 nan 0.000 0.480 285 V N 5.218 125.154 119.914 0.038 0.000 2.294 285 V HA 0.614 4.725 4.120 -0.015 0.000 0.272 285 V C 1.075 177.137 176.094 -0.053 0.000 1.027 285 V CA 0.081 62.344 62.300 -0.061 0.000 0.823 285 V CB 0.112 31.817 31.823 -0.198 0.000 1.030 285 V HN 1.254 nan 8.190 nan 0.000 0.457 286 G N 4.180 112.911 108.800 -0.116 0.000 2.248 286 G HA2 -0.025 3.926 3.960 -0.015 0.000 0.263 286 G HA3 -0.025 3.926 3.960 -0.015 0.000 0.263 286 G C 0.316 175.237 174.900 0.034 0.000 1.082 286 G CA -0.068 44.997 45.100 -0.059 0.000 0.863 286 G HN 1.440 nan 8.290 nan 0.000 0.495 287 A N -0.354 122.497 122.820 0.052 0.000 2.540 287 A HA 0.588 4.899 4.320 -0.015 0.000 0.239 287 A C 0.492 178.202 177.584 0.211 0.000 1.061 287 A CA 0.800 52.949 52.037 0.188 0.000 0.758 287 A CB 0.608 19.755 19.000 0.245 0.000 0.991 287 A HN 1.575 nan 8.150 nan 0.000 0.502 288 L N 3.653 124.954 121.223 0.129 0.000 2.529 288 L HA 0.330 4.661 4.340 -0.015 0.000 0.258 288 L C -0.761 176.147 176.870 0.064 0.000 1.032 288 L CA -0.411 54.481 54.840 0.086 0.000 0.899 288 L CB 0.813 42.896 42.059 0.039 0.000 1.174 288 L HN 0.725 nan 8.230 nan 0.000 0.458 289 L N 3.564 124.820 121.223 0.054 0.000 2.727 289 L HA 0.193 4.524 4.340 -0.015 0.000 0.237 289 L C 0.985 177.922 176.870 0.112 0.000 1.370 289 L CA -0.119 54.722 54.840 0.002 0.000 1.248 289 L CB -0.280 41.736 42.059 -0.071 0.000 1.556 289 L HN 0.639 nan 8.230 nan 0.000 0.420 290 S N -1.857 113.887 115.700 0.074 0.000 2.614 290 S HA 0.050 4.511 4.470 -0.015 0.000 0.265 290 S C 1.154 175.701 174.600 -0.089 0.000 1.303 290 S CA -0.329 57.925 58.200 0.090 0.000 1.000 290 S CB 1.284 64.494 63.200 0.017 0.000 0.935 290 S HN 0.527 nan 8.310 nan 0.000 0.551 291 D N 1.481 121.741 120.400 -0.233 0.000 2.106 291 D HA -0.210 4.421 4.640 -0.015 0.000 0.191 291 D C 1.393 177.590 176.300 -0.170 0.000 0.997 291 D CA 1.454 55.076 54.000 -0.630 0.000 0.834 291 D CB -0.659 39.874 40.800 -0.444 0.000 0.956 291 D HN 0.496 nan 8.370 nan 0.000 0.448 292 F N 0.422 120.265 119.950 -0.177 0.000 2.325 292 F HA 0.065 4.582 4.527 -0.017 0.000 0.299 292 F C 2.075 177.774 175.800 -0.168 0.000 1.090 292 F CA 0.317 58.250 58.000 -0.112 0.000 1.392 292 F CB -1.309 37.629 39.000 -0.103 0.000 1.053 292 F HN 0.013 nan 8.300 nan 0.000 0.521 293 N N -0.492 118.228 118.700 0.033 0.000 2.512 293 N HA -0.088 4.643 4.740 -0.015 0.000 0.183 293 N C 0.848 176.347 175.510 -0.018 0.000 1.073 293 N CA 1.144 54.187 53.050 -0.013 0.000 0.911 293 N CB -0.002 38.486 38.487 0.002 0.000 0.964 293 N HN 0.047 nan 8.380 nan 0.000 0.447 294 T N -1.799 112.709 114.554 -0.077 0.000 3.192 294 T HA 0.273 4.614 4.350 -0.015 0.000 0.295 294 T C 0.417 175.048 174.700 -0.115 0.000 0.947 294 T CA 0.079 62.122 62.100 -0.095 0.000 0.916 294 T CB 0.500 69.191 68.868 -0.295 0.000 1.169 294 T HN 0.182 nan 8.240 nan 0.000 0.540 295 G N 2.307 111.044 108.800 -0.105 0.000 2.338 295 G HA2 -0.254 3.697 3.960 -0.015 0.000 0.296 295 G HA3 -0.254 3.697 3.960 -0.015 0.000 0.296 295 G C 0.378 175.179 174.900 -0.165 0.000 1.040 295 G CA 0.342 45.385 45.100 -0.094 0.000 1.004 295 G HN 0.670 nan 8.290 nan 0.000 0.509 296 S N -1.688 113.806 115.700 -0.344 0.000 3.697 296 S HA -0.221 4.240 4.470 -0.015 0.000 0.388 296 S C 1.027 175.329 174.600 -0.497 0.000 0.941 296 S CA 1.164 58.989 58.200 -0.625 0.000 1.247 296 S CB -1.855 61.211 63.200 -0.223 0.000 0.904 296 S HN 2.045 nan 8.310 nan 0.000 0.518 297 F N -1.752 118.163 119.950 -0.059 0.000 3.056 297 F HA -0.258 4.259 4.527 -0.018 0.000 0.301 297 F C 1.134 176.891 175.800 -0.071 0.000 0.907 297 F CA 0.544 58.475 58.000 -0.114 0.000 1.113 297 F CB -2.474 36.471 39.000 -0.093 0.000 1.123 297 F HN 0.564 nan 8.300 nan 0.000 0.661 298 S N -2.653 113.068 115.700 0.035 0.000 2.572 298 S HA 0.206 4.667 4.470 -0.015 0.000 0.228 298 S C 0.301 174.982 174.600 0.135 0.000 0.963 298 S CA -0.462 57.777 58.200 0.064 0.000 0.939 298 S CB -0.065 63.141 63.200 0.010 0.000 0.804 298 S HN 0.266 nan 8.310 nan 0.000 0.480 299 Y N 2.469 122.710 120.300 -0.100 0.000 2.811 299 Y HA 0.305 4.849 4.550 -0.009 0.000 0.334 299 Y C 1.095 176.909 175.900 -0.144 0.000 1.247 299 Y CA -0.851 57.157 58.100 -0.154 0.000 1.526 299 Y CB 0.372 38.617 38.460 -0.358 0.000 1.284 299 Y HN 0.298 nan 8.280 nan 0.000 0.586 300 S N 4.763 120.486 115.700 0.038 0.000 2.327 300 S HA 0.334 4.795 4.470 -0.015 0.000 0.203 300 S C -0.898 173.763 174.600 0.102 0.000 1.326 300 S CA -0.512 57.716 58.200 0.047 0.000 1.248 300 S CB -0.724 62.511 63.200 0.057 0.000 1.199 300 S HN 0.508 nan 8.310 nan 0.000 0.422 301 Y N 1.744 122.083 120.300 0.065 0.000 2.712 301 Y HA 0.057 4.592 4.550 -0.027 0.000 0.333 301 Y C 1.528 177.425 175.900 -0.005 0.000 1.225 301 Y CA -0.636 57.458 58.100 -0.011 0.000 1.499 301 Y CB 0.641 39.103 38.460 0.004 0.000 1.288 301 Y HN 0.248 nan 8.280 nan 0.000 0.575 302 K N 0.940 121.421 120.400 0.134 0.000 2.400 302 K HA 0.040 4.351 4.320 -0.015 0.000 0.194 302 K C 0.615 177.239 176.600 0.040 0.000 1.033 302 K CA 0.300 56.627 56.287 0.065 0.000 1.021 302 K CB -0.169 32.347 32.500 0.026 0.000 0.808 302 K HN 0.671 nan 8.250 nan 0.000 0.505 303 T N -2.133 112.437 114.554 0.026 0.000 2.925 303 T HA 0.397 4.738 4.350 -0.015 0.000 0.285 303 T C 0.805 175.519 174.700 0.024 0.000 1.021 303 T CA -0.784 61.312 62.100 -0.007 0.000 1.042 303 T CB 2.070 70.895 68.868 -0.072 0.000 1.037 303 T HN -0.120 nan 8.240 nan 0.000 0.481 304 K N 0.407 120.816 120.400 0.014 0.000 2.361 304 K HA 0.120 4.431 4.320 -0.015 0.000 0.196 304 K C 0.278 176.884 176.600 0.009 0.000 1.039 304 K CA -0.015 56.288 56.287 0.028 0.000 1.001 304 K CB 0.108 32.621 32.500 0.022 0.000 0.795 304 K HN 0.454 nan 8.250 nan 0.000 0.495 305 N N 2.305 120.991 118.700 -0.024 0.000 2.671 305 N HA 0.040 4.771 4.740 -0.015 0.000 0.274 305 N C -0.872 174.596 175.510 -0.070 0.000 1.188 305 N CA 0.600 53.625 53.050 -0.042 0.000 1.065 305 N CB 0.231 38.682 38.487 -0.058 0.000 1.415 305 N HN 0.067 nan 8.380 nan 0.000 0.511 306 I N 1.670 122.219 120.570 -0.035 0.000 2.389 306 I HA 0.286 4.446 4.170 -0.015 0.000 0.288 306 I C 0.073 176.176 176.117 -0.023 0.000 0.999 306 I CA -0.928 60.346 61.300 -0.042 0.000 1.129 306 I CB 1.472 39.493 38.000 0.035 0.000 1.288 306 I HN -0.151 nan 8.210 nan 0.000 0.444 307 V N 6.335 126.218 119.914 -0.052 0.000 2.350 307 V HA 0.307 4.418 4.120 -0.015 0.000 0.276 307 V C 0.333 176.357 176.094 -0.116 0.000 1.028 307 V CA -0.686 61.539 62.300 -0.125 0.000 0.860 307 V CB 1.249 32.949 31.823 -0.204 0.000 0.990 307 V HN 0.621 nan 8.190 nan 0.000 0.453 308 E N 4.771 124.889 120.200 -0.136 0.000 2.081 308 E HA 0.406 4.747 4.350 -0.015 0.000 0.276 308 E C -1.233 175.169 176.600 -0.330 0.000 0.950 308 E CA -0.312 56.008 56.400 -0.133 0.000 0.776 308 E CB 1.351 31.076 29.700 0.042 0.000 1.094 308 E HN 0.532 nan 8.360 nan 0.000 0.402 309 F N 3.116 122.866 119.950 -0.333 0.000 2.411 309 F HA 0.254 4.770 4.527 -0.018 0.000 0.350 309 F C 0.936 176.394 175.800 -0.570 0.000 1.114 309 F CA -0.234 57.575 58.000 -0.317 0.000 1.135 309 F CB 0.705 39.581 39.000 -0.208 0.000 1.120 309 F HN 0.367 nan 8.300 nan 0.000 0.495 310 H N 0.102 119.104 119.070 -0.112 0.000 2.894 310 H HA 0.169 4.716 4.556 -0.015 0.000 0.368 310 H C 0.751 175.980 175.328 -0.164 0.000 1.181 310 H CA -0.243 55.687 56.048 -0.196 0.000 1.146 310 H CB 2.033 31.519 29.762 -0.460 0.000 1.839 310 H HN 0.554 nan 8.280 nan 0.000 0.557 311 S N 0.223 115.878 115.700 -0.074 0.000 2.383 311 S HA -0.197 4.264 4.470 -0.015 0.000 0.229 311 S C 0.940 175.476 174.600 -0.106 0.000 1.030 311 S CA 1.903 59.960 58.200 -0.239 0.000 1.002 311 S CB -0.100 62.605 63.200 -0.825 0.000 0.829 311 S HN 0.756 nan 8.310 nan 0.000 0.467 312 D N 0.409 120.811 120.400 0.004 0.000 2.500 312 D HA 0.104 4.734 4.640 -0.015 0.000 0.217 312 D C 0.505 176.933 176.300 0.213 0.000 1.159 312 D CA -0.112 53.942 54.000 0.090 0.000 0.828 312 D CB -0.255 40.598 40.800 0.088 0.000 1.039 312 D HN 0.755 nan 8.370 nan 0.000 0.512 313 H N -2.279 116.838 119.070 0.078 0.000 2.950 313 H HA 0.473 5.020 4.556 -0.015 0.000 0.307 313 H C -1.637 173.781 175.328 0.149 0.000 1.403 313 H CA -0.908 55.204 56.048 0.106 0.000 1.145 313 H CB 0.573 30.382 29.762 0.078 0.000 1.844 313 H HN -0.224 nan 8.280 nan 0.000 0.515 314 M N 1.338 121.029 119.600 0.151 0.000 2.591 314 M HA 0.450 4.921 4.480 -0.015 0.000 0.306 314 M C -0.588 175.873 176.300 0.269 0.000 1.190 314 M CA -0.622 54.698 55.300 0.033 0.000 0.889 314 M CB 2.701 35.254 32.600 -0.079 0.000 1.728 314 M HN 0.691 nan 8.290 nan 0.000 0.458 315 K N 2.089 122.584 120.400 0.158 0.000 2.443 315 K HA 0.757 5.068 4.320 -0.015 0.000 0.252 315 K C -1.814 174.858 176.600 0.120 0.000 0.933 315 K CA -0.440 55.982 56.287 0.225 0.000 0.792 315 K CB 1.992 34.625 32.500 0.222 0.000 1.185 315 K HN 0.711 nan 8.250 nan 0.000 0.425 316 I N 5.532 126.217 120.570 0.192 0.000 2.439 316 I HA 0.339 4.500 4.170 -0.015 0.000 0.285 316 I C 0.462 176.638 176.117 0.099 0.000 1.021 316 I CA -0.706 60.657 61.300 0.105 0.000 1.091 316 I CB 1.579 39.656 38.000 0.129 0.000 1.242 316 I HN 0.862 nan 8.210 nan 0.000 0.439 317 R N 3.334 123.868 120.500 0.056 0.000 3.869 317 R HA -0.267 4.064 4.340 -0.015 0.000 0.424 317 R C 0.519 176.853 176.300 0.056 0.000 0.241 317 R CA 1.688 57.818 56.100 0.050 0.000 1.351 317 R CB -0.882 29.442 30.300 0.039 0.000 0.979 317 R HN 0.647 nan 8.270 nan 0.000 0.572 318 N N 1.443 120.165 118.700 0.037 0.000 2.398 318 N HA 0.146 4.877 4.740 -0.015 0.000 0.188 318 N C -0.119 175.385 175.510 -0.009 0.000 1.122 318 N CA 0.749 53.811 53.050 0.019 0.000 0.866 318 N CB 0.517 39.008 38.487 0.006 0.000 0.970 318 N HN 0.420 nan 8.380 nan 0.000 0.462 319 A N 0.871 123.685 122.820 -0.009 0.000 2.328 319 A HA 0.449 4.760 4.320 -0.015 0.000 0.284 319 A C 0.213 177.708 177.584 -0.147 0.000 1.160 319 A CA -0.003 51.958 52.037 -0.126 0.000 0.818 319 A CB 0.500 19.428 19.000 -0.121 0.000 1.087 319 A HN -0.037 nan 8.150 nan 0.000 0.504 320 T N 2.104 116.492 114.554 -0.276 0.000 2.859 320 T HA 0.572 4.913 4.350 -0.015 0.000 0.281 320 T C -0.952 173.517 174.700 -0.384 0.000 1.005 320 T CA 0.189 62.204 62.100 -0.141 0.000 1.025 320 T CB 0.341 69.172 68.868 -0.061 0.000 0.977 320 T HN 0.342 nan 8.240 nan 0.000 0.458 321 F N 3.667 123.661 119.950 0.075 0.000 2.451 321 F HA 0.347 4.864 4.527 -0.017 0.000 0.367 321 F C -2.260 173.593 175.800 0.088 0.000 1.100 321 F CA -2.494 55.541 58.000 0.058 0.000 1.171 321 F CB 0.881 39.902 39.000 0.035 0.000 1.405 321 F HN 0.263 nan 8.300 nan 0.000 0.482 322 P HA 0.210 nan 4.420 nan 0.000 0.268 322 P C 0.964 178.351 177.300 0.146 0.000 1.205 322 P CA 0.737 63.906 63.100 0.115 0.000 0.771 322 P CB 1.053 32.767 31.700 0.024 0.000 0.858 323 G N 1.071 109.961 108.800 0.150 0.000 2.234 323 G HA2 -0.232 3.719 3.960 -0.015 0.000 0.260 323 G HA3 -0.232 3.719 3.960 -0.015 0.000 0.260 323 G C 0.036 175.020 174.900 0.140 0.000 0.987 323 G CA -0.030 45.146 45.100 0.127 0.000 0.625 323 G HN 0.534 nan 8.290 nan 0.000 0.532 324 V N 2.485 122.497 119.914 0.165 0.000 2.387 324 V HA 0.328 4.439 4.120 -0.015 0.000 0.260 324 V C 0.724 176.883 176.094 0.108 0.000 1.054 324 V CA 0.098 62.477 62.300 0.132 0.000 0.967 324 V CB 1.022 32.908 31.823 0.105 0.000 1.036 324 V HN 0.482 nan 8.190 nan 0.000 0.481 325 Q N 4.721 124.590 119.800 0.115 0.000 2.286 325 Q HA 0.273 4.604 4.340 -0.015 0.000 0.257 325 Q C 1.338 177.358 176.000 0.033 0.000 0.941 325 Q CA -0.270 55.567 55.803 0.056 0.000 0.912 325 Q CB 1.422 30.182 28.738 0.037 0.000 1.192 325 Q HN 0.867 nan 8.270 nan 0.000 0.410 326 M N 1.043 120.650 119.600 0.012 0.000 2.279 326 M HA -0.144 4.327 4.480 -0.015 0.000 0.264 326 M C 1.620 177.924 176.300 0.006 0.000 1.062 326 M CA 1.571 56.922 55.300 0.086 0.000 1.099 326 M CB -0.234 32.452 32.600 0.142 0.000 1.394 326 M HN 0.378 nan 8.290 nan 0.000 0.426 327 K N 1.182 121.486 120.400 -0.160 0.000 2.044 327 K HA -0.122 4.189 4.320 -0.015 0.000 0.210 327 K C 1.305 177.781 176.600 -0.207 0.000 1.049 327 K CA 2.140 58.255 56.287 -0.287 0.000 0.927 327 K CB -0.487 31.672 32.500 -0.569 0.000 0.713 327 K HN 0.454 nan 8.250 nan 0.000 0.443 328 F N -0.347 119.625 119.950 0.038 0.000 2.293 328 F HA 0.029 4.547 4.527 -0.015 0.000 0.297 328 F C 2.137 177.957 175.800 0.033 0.000 1.089 328 F CA 0.316 58.334 58.000 0.030 0.000 1.377 328 F CB -0.696 38.319 39.000 0.026 0.000 1.051 328 F HN -0.177 nan 8.300 nan 0.000 0.511 329 V N 0.336 120.370 119.914 0.199 0.000 2.295 329 V HA -0.286 3.825 4.120 -0.015 0.000 0.246 329 V C 2.450 178.639 176.094 0.158 0.000 1.049 329 V CA 1.692 64.086 62.300 0.157 0.000 1.024 329 V CB -0.765 31.145 31.823 0.144 0.000 0.648 329 V HN 0.275 nan 8.190 nan 0.000 0.447 330 L N -0.679 120.620 121.223 0.128 0.000 2.017 330 L HA -0.248 4.083 4.340 -0.015 0.000 0.208 330 L C 2.715 179.596 176.870 0.018 0.000 1.073 330 L CA 1.718 56.572 54.840 0.022 0.000 0.745 330 L CB -0.607 41.382 42.059 -0.117 0.000 0.894 330 L HN 0.359 nan 8.230 nan 0.000 0.432 331 Q N -0.095 119.734 119.800 0.048 0.000 2.061 331 Q HA -0.256 4.075 4.340 -0.015 0.000 0.204 331 Q C 2.241 178.276 176.000 0.058 0.000 0.984 331 Q CA 1.724 57.563 55.803 0.060 0.000 0.846 331 Q CB -0.071 28.739 28.738 0.119 0.000 0.902 331 Q HN 0.443 nan 8.270 nan 0.000 0.421 332 K N 0.316 120.764 120.400 0.079 0.000 2.103 332 K HA -0.044 4.267 4.320 -0.015 0.000 0.204 332 K C 2.068 178.689 176.600 0.036 0.000 1.052 332 K CA 0.589 56.909 56.287 0.054 0.000 0.945 332 K CB -0.027 32.508 32.500 0.057 0.000 0.722 332 K HN 0.149 nan 8.250 nan 0.000 0.443 333 L N 1.130 122.380 121.223 0.045 0.000 2.079 333 L HA -0.215 4.116 4.340 -0.015 0.000 0.210 333 L C 2.119 178.992 176.870 0.005 0.000 1.081 333 L CA 1.099 55.960 54.840 0.034 0.000 0.752 333 L CB -0.361 41.737 42.059 0.064 0.000 0.896 333 L HN 0.219 nan 8.230 nan 0.000 0.433 334 L N -1.008 120.212 121.223 -0.006 0.000 2.261 334 L HA -0.217 4.114 4.340 -0.015 0.000 0.216 334 L C 2.448 179.307 176.870 -0.020 0.000 1.114 334 L CA 1.158 55.982 54.840 -0.026 0.000 0.777 334 L CB -0.848 41.195 42.059 -0.028 0.000 0.910 334 L HN 0.295 nan 8.230 nan 0.000 0.440 335 T N -0.399 114.152 114.554 -0.006 0.000 2.746 335 T HA -0.112 4.229 4.350 -0.015 0.000 0.267 335 T C 1.609 176.305 174.700 -0.008 0.000 1.039 335 T CA 1.563 63.660 62.100 -0.005 0.000 1.142 335 T CB -0.030 68.840 68.868 0.002 0.000 0.866 335 T HN 0.490 nan 8.240 nan 0.000 0.444 336 A N -0.640 122.176 122.820 -0.007 0.000 2.508 336 A HA 0.432 4.743 4.320 -0.015 0.000 0.250 336 A C 1.750 179.328 177.584 -0.010 0.000 1.208 336 A CA -0.324 51.710 52.037 -0.005 0.000 0.960 336 A CB -0.182 18.819 19.000 0.001 0.000 1.099 336 A HN 0.358 nan 8.150 nan 0.000 0.542 337 I N 0.329 120.886 120.570 -0.023 0.000 2.286 337 I HA -0.160 4.001 4.170 -0.015 0.000 0.248 337 I C 2.467 178.546 176.117 -0.064 0.000 1.115 337 I CA 1.578 62.854 61.300 -0.040 0.000 1.392 337 I CB -0.130 37.829 38.000 -0.068 0.000 1.065 337 I HN 0.304 nan 8.210 nan 0.000 0.418 338 A N -0.280 122.501 122.820 -0.065 0.000 1.883 338 A HA -0.307 4.004 4.320 -0.015 0.000 0.217 338 A C 2.266 179.837 177.584 -0.022 0.000 1.186 338 A CA 2.160 54.160 52.037 -0.062 0.000 0.624 338 A CB -1.110 17.861 19.000 -0.048 0.000 0.822 338 A HN 0.608 nan 8.150 nan 0.000 0.444 339 D N 0.066 120.461 120.400 -0.008 0.000 2.117 339 D HA -0.124 4.507 4.640 -0.015 0.000 0.197 339 D C 2.080 178.395 176.300 0.025 0.000 0.987 339 D CA 1.484 55.489 54.000 0.009 0.000 0.829 339 D CB -0.119 40.686 40.800 0.007 0.000 0.961 339 D HN 0.336 nan 8.370 nan 0.000 0.460 340 A N 0.775 123.610 122.820 0.024 0.000 1.972 340 A HA 0.023 4.334 4.320 -0.015 0.000 0.219 340 A C 2.191 179.827 177.584 0.088 0.000 1.169 340 A CA 1.864 53.930 52.037 0.048 0.000 0.635 340 A CB -0.458 18.570 19.000 0.047 0.000 0.810 340 A HN 0.344 nan 8.150 nan 0.000 0.446 341 A N 0.070 122.936 122.820 0.077 0.000 2.307 341 A HA 0.178 4.489 4.320 -0.015 0.000 0.218 341 A C 1.747 179.430 177.584 0.164 0.000 1.228 341 A CA 0.750 52.877 52.037 0.149 0.000 0.857 341 A CB -0.437 18.541 19.000 -0.037 0.000 0.897 341 A HN 0.690 nan 8.150 nan 0.000 0.495 342 K N -0.646 119.816 120.400 0.103 0.000 2.209 342 K HA -0.049 4.262 4.320 -0.015 0.000 0.204 342 K C 1.408 178.073 176.600 0.109 0.000 1.048 342 K CA 1.526 57.866 56.287 0.088 0.000 0.940 342 K CB -0.460 32.071 32.500 0.051 0.000 0.729 342 K HN 0.206 nan 8.250 nan 0.000 0.451 343 G N 0.531 109.408 108.800 0.128 0.000 2.920 343 G HA2 -0.130 3.821 3.960 -0.015 0.000 0.208 343 G HA3 -0.130 3.821 3.960 -0.015 0.000 0.208 343 G C -0.347 174.648 174.900 0.159 0.000 1.159 343 G CA -0.403 44.765 45.100 0.113 0.000 0.784 343 G HN 0.375 nan 8.290 nan 0.000 0.535 344 Y N 2.942 123.301 120.300 0.099 0.000 2.442 344 Y HA 0.325 4.860 4.550 -0.025 0.000 0.330 344 Y C 0.338 176.290 175.900 0.086 0.000 1.129 344 Y CA -1.290 56.884 58.100 0.124 0.000 1.365 344 Y CB 0.700 39.334 38.460 0.291 0.000 1.233 344 Y HN -0.012 nan 8.280 nan 0.000 0.529 345 K N 7.598 127.669 120.400 -0.548 0.000 2.293 345 K HA 0.390 4.701 4.320 -0.015 0.000 0.267 345 K C -2.999 173.062 176.600 -0.899 0.000 1.010 345 K CA -1.924 54.040 56.287 -0.539 0.000 0.875 345 K CB 1.154 33.498 32.500 -0.259 0.000 1.106 345 K HN 0.446 nan 8.250 nan 0.000 0.450 346 P HA -0.034 nan 4.420 nan 0.000 0.260 346 P C -0.358 176.811 177.300 -0.219 0.000 1.185 346 P CA -0.133 62.694 63.100 -0.454 0.000 0.763 346 P CB 0.431 32.075 31.700 -0.094 0.000 0.776 347 V N 3.622 123.514 119.914 -0.036 0.000 2.583 347 V HA 0.357 4.468 4.120 -0.015 0.000 0.287 347 V C 0.879 177.014 176.094 0.068 0.000 1.051 347 V CA -0.707 61.619 62.300 0.043 0.000 1.010 347 V CB 0.794 32.688 31.823 0.119 0.000 0.988 347 V HN 0.664 nan 8.190 nan 0.000 0.478 348 A N 4.798 127.638 122.820 0.034 0.000 2.520 348 A HA 0.462 4.773 4.320 -0.015 0.000 0.235 348 A C 0.150 177.762 177.584 0.046 0.000 1.065 348 A CA 0.060 52.115 52.037 0.030 0.000 0.764 348 A CB 0.210 19.219 19.000 0.015 0.000 1.002 348 A HN 1.370 nan 8.150 nan 0.000 0.502 349 V N 0.060 119.986 119.914 0.020 0.000 2.713 349 V HA 0.674 4.785 4.120 -0.015 0.000 0.307 349 V C -2.550 173.548 176.094 0.006 0.000 1.052 349 V CA -2.333 59.966 62.300 -0.002 0.000 0.967 349 V CB 0.628 32.372 31.823 -0.132 0.000 1.019 349 V HN 0.743 nan 8.190 nan 0.000 0.459 350 P HA 0.364 nan 4.420 nan 0.000 0.266 350 P C -0.138 177.156 177.300 -0.009 0.000 1.195 350 P CA 0.300 63.416 63.100 0.027 0.000 0.768 350 P CB 0.383 32.123 31.700 0.067 0.000 0.838 351 A N 3.207 126.028 122.820 0.001 0.000 2.332 351 A HA 0.265 4.576 4.320 -0.015 0.000 0.258 351 A C 0.557 178.144 177.584 0.006 0.000 1.087 351 A CA -0.474 51.564 52.037 0.001 0.000 0.802 351 A CB 0.084 19.087 19.000 0.005 0.000 1.042 351 A HN 0.612 nan 8.150 nan 0.000 0.489 352 R N 0.539 121.049 120.500 0.016 0.000 2.698 352 R HA 0.099 4.429 4.340 -0.015 0.000 0.266 352 R C -0.358 175.951 176.300 0.014 0.000 1.026 352 R CA 0.365 56.482 56.100 0.028 0.000 1.102 352 R CB 0.049 30.372 30.300 0.038 0.000 0.978 352 R HN 0.713 nan 8.270 nan 0.000 0.436 353 T N 6.905 121.466 114.554 0.011 0.000 2.871 353 T HA 0.066 4.406 4.350 -0.015 0.000 0.296 353 T C -2.119 172.578 174.700 -0.004 0.000 0.998 353 T CA -0.561 61.539 62.100 0.001 0.000 1.162 353 T CB 0.480 69.345 68.868 -0.006 0.000 0.947 353 T HN 0.510 nan 8.240 nan 0.000 0.536 354 P HA 0.231 nan 4.420 nan 0.000 0.266 354 P C -0.359 176.930 177.300 -0.019 0.000 1.195 354 P CA -0.309 62.787 63.100 -0.005 0.000 0.768 354 P CB 0.319 32.020 31.700 0.001 0.000 0.838 355 A N 3.324 126.131 122.820 -0.021 0.000 2.547 355 A HA 0.015 4.326 4.320 -0.015 0.000 0.233 355 A C 0.546 178.106 177.584 -0.040 0.000 1.067 355 A CA -0.021 51.992 52.037 -0.041 0.000 0.763 355 A CB -0.335 18.651 19.000 -0.023 0.000 1.007 355 A HN 0.550 nan 8.150 nan 0.000 0.506 356 N N 0.466 119.112 118.700 -0.089 0.000 2.458 356 N HA 0.307 5.038 4.740 -0.015 0.000 0.258 356 N C 0.345 175.891 175.510 0.059 0.000 1.219 356 N CA 0.865 53.891 53.050 -0.039 0.000 0.902 356 N CB 0.763 39.136 38.487 -0.189 0.000 1.076 356 N HN 0.804 nan 8.380 nan 0.000 0.455 357 A N 1.496 124.374 122.820 0.096 0.000 2.407 357 A HA 0.482 4.793 4.320 -0.015 0.000 0.248 357 A C 0.492 178.158 177.584 0.136 0.000 1.082 357 A CA -0.516 51.577 52.037 0.093 0.000 0.785 357 A CB 0.042 19.085 19.000 0.073 0.000 1.020 357 A HN 0.747 nan 8.150 nan 0.000 0.489 358 A N 0.927 123.810 122.820 0.104 0.000 2.565 358 A HA 0.454 4.765 4.320 -0.015 0.000 0.237 358 A C 0.438 178.074 177.584 0.086 0.000 1.053 358 A CA 0.674 52.775 52.037 0.106 0.000 0.755 358 A CB -0.695 18.348 19.000 0.073 0.000 0.980 358 A HN 2.235 nan 8.150 nan 0.000 0.506 359 V N 0.064 120.025 119.914 0.077 0.000 3.078 359 V HA 0.777 4.887 4.120 -0.015 0.000 0.311 359 V C -2.888 173.197 176.094 -0.016 0.000 1.138 359 V CA -2.397 59.910 62.300 0.012 0.000 1.007 359 V CB 1.067 32.866 31.823 -0.040 0.000 1.045 359 V HN 0.726 nan 8.190 nan 0.000 0.432 360 P HA 0.298 nan 4.420 nan 0.000 0.266 360 P C 0.926 178.187 177.300 -0.064 0.000 1.195 360 P CA 0.534 63.611 63.100 -0.039 0.000 0.768 360 P CB 0.848 32.523 31.700 -0.041 0.000 0.838 361 A N 2.499 125.294 122.820 -0.041 0.000 2.032 361 A HA -0.197 4.114 4.320 -0.015 0.000 0.221 361 A C 1.960 179.499 177.584 -0.075 0.000 1.165 361 A CA 2.108 54.118 52.037 -0.046 0.000 0.645 361 A CB -1.262 17.728 19.000 -0.017 0.000 0.807 361 A HN 0.620 nan 8.150 nan 0.000 0.453 362 S N -1.173 114.484 115.700 -0.072 0.000 2.593 362 S HA 0.062 4.523 4.470 -0.015 0.000 0.217 362 S C 0.596 175.132 174.600 -0.108 0.000 0.966 362 S CA 0.460 58.615 58.200 -0.074 0.000 0.914 362 S CB -0.837 62.332 63.200 -0.051 0.000 0.776 362 S HN 0.336 nan 8.310 nan 0.000 0.523 363 T N 5.387 119.848 114.554 -0.154 0.000 2.831 363 T HA 0.192 4.533 4.350 -0.015 0.000 0.291 363 T C -2.558 171.998 174.700 -0.241 0.000 0.981 363 T CA -0.494 61.482 62.100 -0.206 0.000 1.174 363 T CB 0.313 69.005 68.868 -0.293 0.000 0.929 363 T HN 0.266 nan 8.240 nan 0.000 0.532 364 P HA 0.106 nan 4.420 nan 0.000 0.266 364 P C 0.077 177.242 177.300 -0.226 0.000 1.195 364 P CA -0.323 62.684 63.100 -0.155 0.000 0.768 364 P CB 0.405 32.047 31.700 -0.098 0.000 0.838 365 L N 3.740 124.844 121.223 -0.198 0.000 2.490 365 L HA 0.084 4.415 4.340 -0.015 0.000 0.274 365 L C 1.018 177.809 176.870 -0.132 0.000 1.201 365 L CA 0.606 55.316 54.840 -0.216 0.000 0.869 365 L CB 0.023 42.014 42.059 -0.115 0.000 1.123 365 L HN 0.266 nan 8.230 nan 0.000 0.484 366 K N 2.981 123.315 120.400 -0.110 0.000 2.385 366 K HA 0.260 4.570 4.320 -0.015 0.000 0.248 366 K C 0.329 176.905 176.600 -0.040 0.000 0.955 366 K CA -0.844 55.421 56.287 -0.037 0.000 0.816 366 K CB 2.020 34.519 32.500 -0.003 0.000 1.250 366 K HN 0.472 nan 8.250 nan 0.000 0.434 367 Q N 1.093 120.879 119.800 -0.023 0.000 2.030 367 Q HA -0.238 4.093 4.340 -0.015 0.000 0.204 367 Q C 1.640 177.629 176.000 -0.018 0.000 0.986 367 Q CA 1.873 57.641 55.803 -0.058 0.000 0.843 367 Q CB 0.118 28.977 28.738 0.202 0.000 0.904 367 Q HN 0.683 nan 8.270 nan 0.000 0.420 368 E N -0.046 120.226 120.200 0.120 0.000 2.058 368 E HA -0.226 4.115 4.350 -0.015 0.000 0.194 368 E C 1.759 178.393 176.600 0.057 0.000 0.997 368 E CA 1.305 57.789 56.400 0.140 0.000 0.801 368 E CB -0.274 29.492 29.700 0.109 0.000 0.746 368 E HN 0.398 nan 8.360 nan 0.000 0.450 369 W N 1.052 122.273 121.300 -0.132 0.000 2.333 369 W HA -0.261 4.390 4.660 -0.014 0.000 0.316 369 W C 2.394 178.706 176.519 -0.346 0.000 1.215 369 W CA 2.385 59.614 57.345 -0.194 0.000 1.278 369 W CB -0.306 29.040 29.460 -0.191 0.000 1.154 369 W HN 0.115 nan 8.180 nan 0.000 0.486 370 M N -0.638 118.805 119.600 -0.262 0.000 2.080 370 M HA -0.234 4.237 4.480 -0.015 0.000 0.260 370 M C 1.936 177.742 176.300 -0.823 0.000 1.068 370 M CA 2.644 57.459 55.300 -0.808 0.000 1.109 370 M CB -0.758 31.241 32.600 -1.002 0.000 1.342 370 M HN 0.196 nan 8.290 nan 0.000 0.405 371 W N 0.099 121.199 121.300 -0.333 0.000 2.363 371 W HA -0.185 4.467 4.660 -0.014 0.000 0.296 371 W C 2.131 178.484 176.519 -0.277 0.000 1.212 371 W CA 0.831 58.003 57.345 -0.289 0.000 1.260 371 W CB -0.725 28.613 29.460 -0.203 0.000 1.131 371 W HN 0.353 nan 8.180 nan 0.000 0.530 372 N N 0.357 118.974 118.700 -0.138 0.000 2.270 372 N HA -0.175 4.556 4.740 -0.015 0.000 0.181 372 N C 1.661 176.973 175.510 -0.329 0.000 1.016 372 N CA 1.305 54.234 53.050 -0.201 0.000 0.870 372 N CB -0.238 38.118 38.487 -0.217 0.000 0.979 372 N HN 0.067 nan 8.380 nan 0.000 0.431 373 Q N -0.310 119.127 119.800 -0.606 0.000 2.245 373 Q HA 0.092 4.423 4.340 -0.015 0.000 0.201 373 Q C 1.728 177.631 176.000 -0.162 0.000 0.955 373 Q CA 0.502 55.942 55.803 -0.605 0.000 0.870 373 Q CB -0.286 27.664 28.738 -1.312 0.000 0.945 373 Q HN 0.355 nan 8.270 nan 0.000 0.461 374 L N -0.200 120.964 121.223 -0.099 0.000 2.127 374 L HA -0.048 4.283 4.340 -0.015 0.000 0.211 374 L C 1.869 178.875 176.870 0.227 0.000 1.089 374 L CA 2.282 57.234 54.840 0.186 0.000 0.757 374 L CB -0.990 41.128 42.059 0.098 0.000 0.899 374 L HN 0.304 nan 8.230 nan 0.000 0.434 375 G N -0.906 107.967 108.800 0.122 0.000 2.448 375 G HA2 -0.299 3.652 3.960 -0.015 0.000 0.219 375 G HA3 -0.299 3.652 3.960 -0.015 0.000 0.219 375 G C 1.387 176.355 174.900 0.114 0.000 1.127 375 G CA 0.773 45.945 45.100 0.121 0.000 0.766 375 G HN 0.480 nan 8.290 nan 0.000 0.552 376 N N 0.087 118.864 118.700 0.129 0.000 2.223 376 N HA -0.097 4.634 4.740 -0.015 0.000 0.185 376 N C 1.624 177.252 175.510 0.196 0.000 1.016 376 N CA 0.806 53.940 53.050 0.140 0.000 0.863 376 N CB -0.390 38.186 38.487 0.148 0.000 0.983 376 N HN 0.430 nan 8.380 nan 0.000 0.429 377 F N 1.553 121.565 119.950 0.103 0.000 2.335 377 F HA 0.227 4.745 4.527 -0.016 0.000 0.296 377 F C 0.653 176.475 175.800 0.037 0.000 1.091 377 F CA -0.089 57.963 58.000 0.086 0.000 1.399 377 F CB -0.188 38.885 39.000 0.122 0.000 1.067 377 F HN -0.181 nan 8.300 nan 0.000 0.520 378 L N 2.300 123.433 121.223 -0.150 0.000 2.483 378 L HA 0.096 4.427 4.340 -0.015 0.000 0.275 378 L C 0.031 176.752 176.870 -0.250 0.000 1.220 378 L CA 0.152 54.818 54.840 -0.290 0.000 0.833 378 L CB 0.220 42.234 42.059 -0.075 0.000 1.102 378 L HN 0.291 nan 8.230 nan 0.000 0.490 379 Q N 0.749 120.390 119.800 -0.266 0.000 2.456 379 Q HA 0.410 4.741 4.340 -0.015 0.000 0.283 379 Q C -1.206 174.711 176.000 -0.139 0.000 1.084 379 Q CA -1.031 54.668 55.803 -0.174 0.000 0.801 379 Q CB 1.840 30.470 28.738 -0.180 0.000 1.434 379 Q HN 0.473 nan 8.270 nan 0.000 0.419 380 E N 0.035 120.179 120.200 -0.093 0.000 2.568 380 E HA 0.096 4.437 4.350 -0.015 0.000 0.262 380 E C 0.548 177.101 176.600 -0.078 0.000 0.961 380 E CA 1.670 58.025 56.400 -0.076 0.000 0.945 380 E CB 0.128 29.798 29.700 -0.050 0.000 0.924 380 E HN 0.961 nan 8.360 nan 0.000 0.467 381 G N 3.118 111.876 108.800 -0.070 0.000 2.241 381 G HA2 -0.226 3.725 3.960 -0.015 0.000 0.244 381 G HA3 -0.226 3.725 3.960 -0.015 0.000 0.244 381 G C -0.041 174.817 174.900 -0.069 0.000 0.998 381 G CA 0.034 45.100 45.100 -0.057 0.000 0.621 381 G HN 0.576 nan 8.290 nan 0.000 0.519 382 D N 0.479 120.813 120.400 -0.110 0.000 2.423 382 D HA 0.427 5.058 4.640 -0.015 0.000 0.238 382 D C 0.582 176.828 176.300 -0.090 0.000 1.142 382 D CA 0.187 54.116 54.000 -0.119 0.000 0.884 382 D CB 1.630 42.315 40.800 -0.191 0.000 1.199 382 D HN 0.191 nan 8.370 nan 0.000 0.438 383 V N 2.676 122.568 119.914 -0.035 0.000 2.394 383 V HA 0.290 4.400 4.120 -0.015 0.000 0.282 383 V C 0.142 176.247 176.094 0.018 0.000 1.031 383 V CA -0.620 61.690 62.300 0.018 0.000 0.881 383 V CB 1.699 33.542 31.823 0.034 0.000 0.982 383 V HN 0.217 nan 8.190 nan 0.000 0.451 384 V N 6.948 126.857 119.914 -0.009 0.000 2.407 384 V HA 0.529 4.640 4.120 -0.015 0.000 0.291 384 V C -0.304 175.872 176.094 0.137 0.000 1.018 384 V CA -0.358 61.965 62.300 0.039 0.000 0.842 384 V CB 1.652 33.384 31.823 -0.152 0.000 0.996 384 V HN 0.681 nan 8.190 nan 0.000 0.426 385 I N 3.868 124.569 120.570 0.218 0.000 2.433 385 I HA 0.840 5.001 4.170 -0.015 0.000 0.292 385 I C 0.122 176.409 176.117 0.283 0.000 1.001 385 I CA -0.641 60.789 61.300 0.218 0.000 1.119 385 I CB 2.022 40.116 38.000 0.156 0.000 1.289 385 I HN 0.659 nan 8.210 nan 0.000 0.438 386 A N 4.546 127.510 122.820 0.239 0.000 2.385 386 A HA 0.590 4.901 4.320 -0.015 0.000 0.290 386 A C -0.687 177.014 177.584 0.194 0.000 1.094 386 A CA -0.551 51.627 52.037 0.235 0.000 0.729 386 A CB 1.329 20.395 19.000 0.110 0.000 1.194 386 A HN 0.664 nan 8.150 nan 0.000 0.442 387 E N 1.577 121.909 120.200 0.220 0.000 2.373 387 E HA 0.353 4.694 4.350 -0.015 0.000 0.267 387 E C 0.227 176.919 176.600 0.152 0.000 1.032 387 E CA 0.352 56.867 56.400 0.191 0.000 0.889 387 E CB 0.475 30.286 29.700 0.185 0.000 0.984 387 E HN 0.576 nan 8.360 nan 0.000 0.425 388 T N 3.162 117.799 114.554 0.138 0.000 2.891 388 T HA 0.406 4.747 4.350 -0.015 0.000 0.296 388 T C 0.349 175.142 174.700 0.155 0.000 1.025 388 T CA 1.080 63.264 62.100 0.139 0.000 1.149 388 T CB -0.256 68.686 68.868 0.125 0.000 1.007 388 T HN 0.765 nan 8.240 nan 0.000 0.528 389 G N 2.727 111.648 108.800 0.201 0.000 2.280 389 G HA2 -0.057 3.894 3.960 -0.015 0.000 0.277 389 G HA3 -0.057 3.894 3.960 -0.015 0.000 0.277 389 G C 0.929 175.960 174.900 0.219 0.000 1.288 389 G CA 0.385 45.588 45.100 0.173 0.000 1.075 389 G HN 0.878 nan 8.290 nan 0.000 0.480 390 T N -1.589 113.073 114.554 0.180 0.000 2.833 390 T HA -0.039 4.302 4.350 -0.015 0.000 0.269 390 T C 2.383 177.190 174.700 0.178 0.000 1.054 390 T CA 2.779 64.995 62.100 0.193 0.000 1.135 390 T CB -0.436 68.574 68.868 0.237 0.000 0.869 390 T HN 0.806 nan 8.240 nan 0.000 0.466 391 S N 1.911 117.744 115.700 0.223 0.000 2.356 391 S HA 0.082 4.543 4.470 -0.015 0.000 0.223 391 S C 2.669 177.127 174.600 -0.237 0.000 1.032 391 S CA 1.073 59.348 58.200 0.124 0.000 1.005 391 S CB -0.930 62.489 63.200 0.364 0.000 0.867 391 S HN 0.792 nan 8.310 nan 0.000 0.449 392 A N 0.626 123.400 122.820 -0.077 0.000 1.933 392 A HA -0.046 4.265 4.320 -0.015 0.000 0.218 392 A C 1.868 179.205 177.584 -0.411 0.000 1.175 392 A CA 1.385 53.298 52.037 -0.206 0.000 0.628 392 A CB -0.853 18.052 19.000 -0.159 0.000 0.814 392 A HN 0.483 nan 8.150 nan 0.000 0.444 393 F N -0.001 119.761 119.950 -0.314 0.000 2.206 393 F HA 0.047 4.564 4.527 -0.017 0.000 0.298 393 F C 2.599 178.085 175.800 -0.523 0.000 1.090 393 F CA 1.110 58.901 58.000 -0.349 0.000 1.323 393 F CB -0.522 38.306 39.000 -0.285 0.000 1.028 393 F HN 0.296 nan 8.300 nan 0.000 0.492 394 G N -0.434 107.928 108.800 -0.730 0.000 2.430 394 G HA2 -0.201 3.750 3.960 -0.015 0.000 0.216 394 G HA3 -0.201 3.750 3.960 -0.015 0.000 0.216 394 G C 1.576 175.576 174.900 -1.499 0.000 1.146 394 G CA 0.424 44.575 45.100 -1.582 0.000 0.793 394 G HN 0.283 nan 8.290 nan 0.000 0.537 395 I N 1.537 121.347 120.570 -1.267 0.000 2.567 395 I HA -0.103 4.058 4.170 -0.015 0.000 0.257 395 I C 1.951 177.810 176.117 -0.429 0.000 1.184 395 I CA 0.618 61.520 61.300 -0.664 0.000 1.451 395 I CB -0.142 37.650 38.000 -0.347 0.000 1.089 395 I HN 0.010 nan 8.210 nan 0.000 0.441 396 N N 0.337 118.786 118.700 -0.418 0.000 2.272 396 N HA -0.209 4.522 4.740 -0.015 0.000 0.185 396 N C 1.563 176.928 175.510 -0.241 0.000 1.014 396 N CA 1.017 53.886 53.050 -0.302 0.000 0.870 396 N CB -0.179 38.162 38.487 -0.244 0.000 0.975 396 N HN 0.472 nan 8.380 nan 0.000 0.433 397 Q N -0.534 119.131 119.800 -0.226 0.000 2.425 397 Q HA 0.173 4.504 4.340 -0.015 0.000 0.204 397 Q C -0.121 175.831 176.000 -0.079 0.000 0.933 397 Q CA 0.289 56.025 55.803 -0.112 0.000 0.939 397 Q CB 0.397 29.109 28.738 -0.043 0.000 1.044 397 Q HN 0.082 nan 8.270 nan 0.000 0.513 398 T N 0.998 115.477 114.554 -0.125 0.000 2.817 398 T HA 0.257 4.597 4.350 -0.015 0.000 0.293 398 T C -0.103 174.497 174.700 -0.167 0.000 0.964 398 T CA -0.231 61.835 62.100 -0.057 0.000 1.085 398 T CB 1.137 70.044 68.868 0.066 0.000 0.921 398 T HN -0.028 nan 8.240 nan 0.000 0.502 399 T N 4.978 119.501 114.554 -0.052 0.000 2.794 399 T HA 0.374 4.714 4.350 -0.015 0.000 0.296 399 T C -0.241 174.516 174.700 0.096 0.000 0.949 399 T CA -0.287 61.783 62.100 -0.050 0.000 1.101 399 T CB -0.100 68.769 68.868 0.002 0.000 0.905 399 T HN 0.235 nan 8.240 nan 0.000 0.516 400 F N 4.287 124.185 119.950 -0.086 0.000 2.385 400 F HA 0.426 4.946 4.527 -0.013 0.000 0.336 400 F C -1.806 173.934 175.800 -0.102 0.000 1.100 400 F CA -3.249 54.697 58.000 -0.090 0.000 1.116 400 F CB 0.337 39.267 39.000 -0.117 0.000 1.166 400 F HN 0.325 nan 8.300 nan 0.000 0.511 401 P HA 0.026 nan 4.420 nan 0.000 0.271 401 P C -0.348 176.950 177.300 -0.004 0.000 1.233 401 P CA -0.266 62.840 63.100 0.010 0.000 0.789 401 P CB 0.464 32.142 31.700 -0.036 0.000 0.951 402 N N 1.053 119.739 118.700 -0.022 0.000 2.344 402 N HA -0.044 4.687 4.740 -0.015 0.000 0.236 402 N C 0.113 175.604 175.510 -0.032 0.000 1.279 402 N CA 0.490 53.524 53.050 -0.027 0.000 0.882 402 N CB -0.978 37.498 38.487 -0.019 0.000 1.110 402 N HN 0.420 nan 8.380 nan 0.000 0.436 403 N N -1.652 117.032 118.700 -0.027 0.000 2.725 403 N HA -0.176 4.555 4.740 -0.015 0.000 0.251 403 N C -1.152 174.332 175.510 -0.043 0.000 1.031 403 N CA 0.585 53.622 53.050 -0.022 0.000 0.720 403 N CB -0.950 37.527 38.487 -0.018 0.000 0.930 403 N HN 0.427 nan 8.380 nan 0.000 0.543 404 T N 0.544 115.053 114.554 -0.076 0.000 2.795 404 T HA 0.247 4.588 4.350 -0.015 0.000 0.282 404 T C -0.547 174.073 174.700 -0.133 0.000 0.980 404 T CA -0.291 61.697 62.100 -0.187 0.000 1.012 404 T CB 1.031 69.632 68.868 -0.445 0.000 0.936 404 T HN 0.187 nan 8.240 nan 0.000 0.457 405 Y N 2.252 122.439 120.300 -0.190 0.000 2.385 405 Y HA 0.526 5.067 4.550 -0.014 0.000 0.341 405 Y C 0.614 176.441 175.900 -0.121 0.000 0.965 405 Y CA -0.548 57.487 58.100 -0.108 0.000 1.180 405 Y CB 0.515 38.933 38.460 -0.069 0.000 1.139 405 Y HN 0.798 nan 8.280 nan 0.000 0.502 406 G N 6.384 115.021 108.800 -0.271 0.000 2.377 406 G HA2 0.527 4.478 3.960 -0.015 0.000 0.299 406 G HA3 0.527 4.478 3.960 -0.015 0.000 0.299 406 G C -1.055 173.853 174.900 0.012 0.000 1.150 406 G CA -0.611 44.465 45.100 -0.041 0.000 0.847 406 G HN 0.687 nan 8.290 nan 0.000 0.501 407 I N 1.388 122.052 120.570 0.156 0.000 2.439 407 I HA 0.360 4.521 4.170 -0.015 0.000 0.283 407 I C -0.262 175.976 176.117 0.201 0.000 1.023 407 I CA -0.470 60.962 61.300 0.221 0.000 1.100 407 I CB 2.086 40.264 38.000 0.296 0.000 1.238 407 I HN 0.450 nan 8.210 nan 0.000 0.445 408 S N 5.533 121.322 115.700 0.149 0.000 2.677 408 S HA 0.214 4.675 4.470 -0.015 0.000 0.283 408 S C -0.542 174.095 174.600 0.061 0.000 1.159 408 S CA -0.523 57.741 58.200 0.106 0.000 1.001 408 S CB 1.548 64.759 63.200 0.018 0.000 1.032 408 S HN 0.680 nan 8.310 nan 0.000 0.487 409 Q N 4.955 124.780 119.800 0.041 0.000 3.247 409 Q HA 0.220 4.551 4.340 -0.015 0.000 0.326 409 Q C 0.756 176.743 176.000 -0.022 0.000 1.402 409 Q CA -0.237 55.514 55.803 -0.086 0.000 0.994 409 Q CB -0.183 28.313 28.738 -0.404 0.000 1.647 409 Q HN 0.757 nan 8.270 nan 0.000 0.523 410 V N 1.748 121.659 119.914 -0.004 0.000 2.407 410 V HA -0.272 3.839 4.120 -0.015 0.000 0.248 410 V C 1.855 177.960 176.094 0.019 0.000 1.055 410 V CA 1.504 63.814 62.300 0.016 0.000 1.049 410 V CB -0.459 31.353 31.823 -0.019 0.000 0.662 410 V HN 0.584 nan 8.190 nan 0.000 0.455 411 L N -0.699 120.538 121.223 0.024 0.000 2.034 411 L HA -0.033 4.297 4.340 -0.015 0.000 0.203 411 L C 2.135 179.053 176.870 0.080 0.000 1.074 411 L CA 1.952 56.813 54.840 0.035 0.000 0.748 411 L CB -0.815 41.299 42.059 0.092 0.000 0.905 411 L HN 0.470 nan 8.230 nan 0.000 0.439 412 W N 0.826 122.066 121.300 -0.100 0.000 2.409 412 W HA 0.027 4.677 4.660 -0.016 0.000 0.299 412 W C 1.218 177.682 176.519 -0.091 0.000 1.203 412 W CA 1.193 58.483 57.345 -0.092 0.000 1.298 412 W CB -0.046 29.349 29.460 -0.109 0.000 1.127 412 W HN 0.444 nan 8.180 nan 0.000 0.528 413 G N 1.703 110.458 108.800 -0.075 0.000 2.295 413 G HA2 -0.291 3.660 3.960 -0.015 0.000 0.287 413 G HA3 -0.291 3.660 3.960 -0.015 0.000 0.287 413 G C -0.101 174.694 174.900 -0.174 0.000 1.055 413 G CA 0.543 45.583 45.100 -0.100 0.000 0.922 413 G HN 0.298 nan 8.290 nan 0.000 0.503 414 S N 0.125 115.729 115.700 -0.160 0.000 2.400 414 S HA 0.551 5.012 4.470 -0.015 0.000 0.295 414 S C 1.115 175.726 174.600 0.019 0.000 1.113 414 S CA -0.419 57.733 58.200 -0.081 0.000 1.064 414 S CB -0.266 63.008 63.200 0.124 0.000 0.990 414 S HN 1.148 nan 8.310 nan 0.000 0.502 415 I N 2.799 123.376 120.570 0.012 0.000 2.710 415 I HA 0.553 4.714 4.170 -0.015 0.000 0.286 415 I C 1.276 177.438 176.117 0.075 0.000 1.181 415 I CA 0.594 61.919 61.300 0.043 0.000 1.430 415 I CB 0.065 38.069 38.000 0.008 0.000 1.367 415 I HN 0.782 nan 8.210 nan 0.000 0.577 416 G N 4.576 113.415 108.800 0.065 0.000 2.259 416 G HA2 -0.353 3.598 3.960 -0.015 0.000 0.217 416 G HA3 -0.353 3.598 3.960 -0.015 0.000 0.217 416 G C 0.485 175.302 174.900 -0.138 0.000 1.001 416 G CA 0.419 45.565 45.100 0.077 0.000 0.627 416 G HN 0.876 nan 8.290 nan 0.000 0.501 417 F N 3.225 122.805 119.950 -0.617 0.000 2.085 417 F HA -0.186 4.332 4.527 -0.015 0.000 0.299 417 F C 2.841 178.358 175.800 -0.471 0.000 1.096 417 F CA 3.618 60.922 58.000 -1.160 0.000 1.227 417 F CB -0.752 37.884 39.000 -0.606 0.000 0.983 417 F HN 0.462 nan 8.300 nan 0.000 0.482 418 T N -2.906 111.446 114.554 -0.337 0.000 2.833 418 T HA -0.171 4.170 4.350 -0.015 0.000 0.269 418 T C 1.851 176.419 174.700 -0.220 0.000 1.054 418 T CA 1.747 63.645 62.100 -0.337 0.000 1.135 418 T CB -1.312 67.548 68.868 -0.015 0.000 0.869 418 T HN 0.392 nan 8.240 nan 0.000 0.466 419 T N 1.517 116.010 114.554 -0.103 0.000 2.684 419 T HA 0.010 4.351 4.350 -0.015 0.000 0.267 419 T C 2.267 176.938 174.700 -0.049 0.000 1.036 419 T CA 1.459 63.547 62.100 -0.020 0.000 1.148 419 T CB -1.134 67.773 68.868 0.065 0.000 0.863 419 T HN 0.615 nan 8.240 nan 0.000 0.436 420 G N 1.087 109.852 108.800 -0.058 0.000 2.404 420 G HA2 0.032 3.983 3.960 -0.015 0.000 0.215 420 G HA3 0.032 3.983 3.960 -0.015 0.000 0.215 420 G C 1.896 176.684 174.900 -0.186 0.000 1.174 420 G CA 0.819 45.900 45.100 -0.033 0.000 0.780 420 G HN 0.584 nan 8.290 nan 0.000 0.537 421 A N 0.454 123.004 122.820 -0.449 0.000 1.917 421 A HA -0.082 4.229 4.320 -0.015 0.000 0.219 421 A C 2.520 179.975 177.584 -0.214 0.000 1.182 421 A CA 2.605 54.353 52.037 -0.482 0.000 0.633 421 A CB -1.139 17.283 19.000 -0.964 0.000 0.819 421 A HN 0.309 nan 8.150 nan 0.000 0.448 422 T N 0.109 114.564 114.554 -0.165 0.000 2.665 422 T HA -0.206 4.134 4.350 -0.015 0.000 0.268 422 T C 1.841 176.517 174.700 -0.040 0.000 1.035 422 T CA 1.671 63.736 62.100 -0.057 0.000 1.151 422 T CB -0.492 68.365 68.868 -0.018 0.000 0.862 422 T HN 0.384 nan 8.240 nan 0.000 0.438 423 L N 1.213 122.412 121.223 -0.040 0.000 1.990 423 L HA -0.016 4.315 4.340 -0.015 0.000 0.213 423 L C 2.594 179.529 176.870 0.110 0.000 1.072 423 L CA 2.300 57.131 54.840 -0.014 0.000 0.755 423 L CB -1.121 40.972 42.059 0.056 0.000 0.889 423 L HN 0.305 nan 8.230 nan 0.000 0.432 424 G N -1.424 107.440 108.800 0.106 0.000 2.402 424 G HA2 -0.212 3.739 3.960 -0.015 0.000 0.216 424 G HA3 -0.212 3.739 3.960 -0.015 0.000 0.216 424 G C 1.593 176.666 174.900 0.287 0.000 1.162 424 G CA 0.736 45.987 45.100 0.252 0.000 0.777 424 G HN 0.658 nan 8.290 nan 0.000 0.539 425 A N 1.122 123.990 122.820 0.080 0.000 1.933 425 A HA 0.275 4.586 4.320 -0.015 0.000 0.218 425 A C 2.781 180.378 177.584 0.022 0.000 1.175 425 A CA 2.212 54.258 52.037 0.014 0.000 0.628 425 A CB -0.680 18.312 19.000 -0.014 0.000 0.814 425 A HN 0.730 nan 8.150 nan 0.000 0.444 426 A N -1.145 121.684 122.820 0.015 0.000 1.898 426 A HA 0.084 4.395 4.320 -0.015 0.000 0.216 426 A C 1.906 179.480 177.584 -0.016 0.000 1.181 426 A CA 1.359 53.372 52.037 -0.041 0.000 0.620 426 A CB -0.700 18.228 19.000 -0.120 0.000 0.819 426 A HN 0.410 nan 8.150 nan 0.000 0.442 427 F N 0.400 120.406 119.950 0.093 0.000 2.046 427 F HA -0.187 4.331 4.527 -0.015 0.000 0.297 427 F C 2.871 178.719 175.800 0.081 0.000 1.123 427 F CA 1.284 59.348 58.000 0.108 0.000 1.199 427 F CB -0.873 38.271 39.000 0.239 0.000 0.972 427 F HN 0.256 nan 8.300 nan 0.000 0.474 428 A N -0.256 122.692 122.820 0.213 0.000 1.902 428 A HA -0.072 4.239 4.320 -0.015 0.000 0.217 428 A C 2.388 179.904 177.584 -0.112 0.000 1.181 428 A CA 1.881 53.794 52.037 -0.207 0.000 0.623 428 A CB -1.373 17.270 19.000 -0.594 0.000 0.818 428 A HN 0.336 nan 8.150 nan 0.000 0.443 429 A N -0.453 122.330 122.820 -0.062 0.000 1.933 429 A HA -0.180 4.131 4.320 -0.015 0.000 0.218 429 A C 2.042 179.616 177.584 -0.016 0.000 1.175 429 A CA 1.748 53.755 52.037 -0.051 0.000 0.628 429 A CB -0.533 18.445 19.000 -0.038 0.000 0.814 429 A HN 0.674 nan 8.150 nan 0.000 0.444 430 E N -0.074 120.136 120.200 0.017 0.000 2.077 430 E HA -0.241 4.100 4.350 -0.015 0.000 0.193 430 E C 1.833 178.454 176.600 0.035 0.000 0.989 430 E CA 1.493 57.913 56.400 0.033 0.000 0.800 430 E CB -0.127 29.607 29.700 0.058 0.000 0.746 430 E HN 0.761 nan 8.360 nan 0.000 0.452 431 E N 0.025 120.249 120.200 0.040 0.000 2.152 431 E HA -0.120 4.221 4.350 -0.015 0.000 0.192 431 E C 2.106 178.704 176.600 -0.003 0.000 0.983 431 E CA 0.847 57.264 56.400 0.028 0.000 0.818 431 E CB 0.076 29.800 29.700 0.040 0.000 0.758 431 E HN 0.369 nan 8.360 nan 0.000 0.467 432 I N 0.334 120.888 120.570 -0.026 0.000 2.277 432 I HA -0.095 4.066 4.170 -0.015 0.000 0.243 432 I C 0.477 176.582 176.117 -0.020 0.000 1.094 432 I CA 0.661 61.940 61.300 -0.036 0.000 1.393 432 I CB 0.449 38.411 38.000 -0.064 0.000 1.078 432 I HN -0.005 nan 8.210 nan 0.000 0.417 433 D N -0.955 119.436 120.400 -0.015 0.000 2.369 433 D HA 0.124 4.755 4.640 -0.015 0.000 0.212 433 D C -2.230 174.068 176.300 -0.003 0.000 1.326 433 D CA -1.326 52.668 54.000 -0.009 0.000 0.933 433 D CB 1.255 42.046 40.800 -0.015 0.000 1.516 433 D HN -0.240 nan 8.370 nan 0.000 0.557 434 P HA -0.157 nan 4.420 nan 0.000 0.219 434 P C 0.837 178.142 177.300 0.009 0.000 1.144 434 P CA 0.979 64.087 63.100 0.012 0.000 0.806 434 P CB 0.354 32.064 31.700 0.017 0.000 0.771 435 K N -1.114 119.288 120.400 0.004 0.000 2.367 435 K HA 0.106 4.417 4.320 -0.015 0.000 0.194 435 K C 0.517 177.117 176.600 -0.001 0.000 1.027 435 K CA 0.067 56.355 56.287 0.003 0.000 1.075 435 K CB -0.034 32.465 32.500 -0.000 0.000 0.845 435 K HN 0.251 nan 8.250 nan 0.000 0.529 436 K N 2.039 122.436 120.400 -0.006 0.000 2.447 436 K HA 0.048 4.359 4.320 -0.015 0.000 0.281 436 K C 0.111 176.717 176.600 0.009 0.000 1.031 436 K CA 0.346 56.625 56.287 -0.012 0.000 1.019 436 K CB 0.477 32.964 32.500 -0.022 0.000 0.918 436 K HN -0.008 nan 8.250 nan 0.000 0.476 437 R N 1.625 122.132 120.500 0.011 0.000 2.457 437 R HA 0.348 4.679 4.340 -0.015 0.000 0.284 437 R C -0.539 175.803 176.300 0.071 0.000 1.024 437 R CA -0.761 55.384 56.100 0.075 0.000 1.025 437 R CB 1.135 31.457 30.300 0.038 0.000 1.063 437 R HN 0.225 nan 8.270 nan 0.000 0.493 438 V N 4.611 124.615 119.914 0.149 0.000 2.444 438 V HA 0.424 4.535 4.120 -0.015 0.000 0.294 438 V C -0.278 175.961 176.094 0.243 0.000 1.022 438 V CA -0.609 61.770 62.300 0.133 0.000 0.850 438 V CB 1.672 33.542 31.823 0.079 0.000 0.992 438 V HN 0.607 nan 8.190 nan 0.000 0.426 439 I N 5.828 126.532 120.570 0.223 0.000 2.439 439 I HA 0.449 4.610 4.170 -0.015 0.000 0.285 439 I C -0.930 175.380 176.117 0.322 0.000 1.021 439 I CA -0.573 60.924 61.300 0.328 0.000 1.091 439 I CB 1.884 40.070 38.000 0.310 0.000 1.242 439 I HN 0.426 nan 8.210 nan 0.000 0.439 440 L N 7.304 128.708 121.223 0.301 0.000 2.307 440 L HA 0.600 4.931 4.340 -0.015 0.000 0.284 440 L C -1.536 175.435 176.870 0.169 0.000 1.023 440 L CA 0.076 55.069 54.840 0.254 0.000 0.810 440 L CB 1.005 43.164 42.059 0.166 0.000 1.231 440 L HN 0.260 nan 8.230 nan 0.000 0.423 441 F N 6.501 126.635 119.950 0.306 0.000 2.375 441 F HA 0.555 5.074 4.527 -0.014 0.000 0.361 441 F C -0.030 175.935 175.800 0.274 0.000 1.117 441 F CA -0.277 57.928 58.000 0.342 0.000 1.037 441 F CB 1.361 40.616 39.000 0.424 0.000 1.192 441 F HN 0.362 nan 8.300 nan 0.000 0.452 442 I N 2.270 123.028 120.570 0.312 0.000 2.545 442 I HA 0.700 4.861 4.170 -0.015 0.000 0.292 442 I C 0.212 176.447 176.117 0.196 0.000 1.040 442 I CA -0.537 60.898 61.300 0.226 0.000 1.068 442 I CB 1.549 39.638 38.000 0.148 0.000 1.251 442 I HN 0.586 nan 8.210 nan 0.000 0.424 443 G N 3.939 112.849 108.800 0.183 0.000 2.594 443 G HA2 0.063 4.014 3.960 -0.015 0.000 0.243 443 G HA3 0.063 4.014 3.960 -0.015 0.000 0.243 443 G C 0.628 175.572 174.900 0.074 0.000 1.229 443 G CA 0.163 45.352 45.100 0.148 0.000 0.843 443 G HN 0.827 nan 8.290 nan 0.000 0.578 444 D N 0.741 121.160 120.400 0.032 0.000 2.149 444 D HA -0.114 4.517 4.640 -0.015 0.000 0.198 444 D C 2.146 178.447 176.300 0.001 0.000 0.990 444 D CA 1.451 55.437 54.000 -0.024 0.000 0.839 444 D CB -0.861 39.959 40.800 0.034 0.000 0.948 444 D HN 0.464 nan 8.370 nan 0.000 0.460 445 G N 0.253 109.113 108.800 0.100 0.000 2.414 445 G HA2 -0.230 3.721 3.960 -0.015 0.000 0.215 445 G HA3 -0.230 3.721 3.960 -0.015 0.000 0.215 445 G C 1.864 176.880 174.900 0.195 0.000 1.188 445 G CA 1.106 46.361 45.100 0.260 0.000 0.783 445 G HN 0.359 nan 8.290 nan 0.000 0.537 446 S N 0.447 116.234 115.700 0.145 0.000 2.382 446 S HA -0.121 4.339 4.470 -0.015 0.000 0.228 446 S C 2.182 176.844 174.600 0.103 0.000 1.027 446 S CA 1.116 59.381 58.200 0.107 0.000 0.991 446 S CB -0.334 62.929 63.200 0.105 0.000 0.823 446 S HN 0.244 nan 8.310 nan 0.000 0.469 447 L N 2.160 123.435 121.223 0.086 0.000 2.081 447 L HA -0.202 4.129 4.340 -0.015 0.000 0.212 447 L C 2.183 179.140 176.870 0.146 0.000 1.080 447 L CA 1.792 56.703 54.840 0.117 0.000 0.754 447 L CB -0.747 41.376 42.059 0.106 0.000 0.893 447 L HN 0.322 nan 8.230 nan 0.000 0.433 448 Q N -1.215 118.579 119.800 -0.010 0.000 2.226 448 Q HA -0.197 4.134 4.340 -0.015 0.000 0.204 448 Q C 2.082 178.221 176.000 0.231 0.000 0.975 448 Q CA 1.405 57.182 55.803 -0.043 0.000 0.866 448 Q CB -0.210 28.296 28.738 -0.388 0.000 0.915 448 Q HN 0.440 nan 8.270 nan 0.000 0.440 449 L N -0.275 121.059 121.223 0.186 0.000 2.217 449 L HA -0.070 4.261 4.340 -0.015 0.000 0.211 449 L C 1.815 178.826 176.870 0.235 0.000 1.107 449 L CA 1.586 56.552 54.840 0.210 0.000 0.783 449 L CB -0.015 42.158 42.059 0.190 0.000 0.919 449 L HN 0.270 nan 8.230 nan 0.000 0.442 450 T N -6.629 108.069 114.554 0.240 0.000 3.399 450 T HA 0.119 4.460 4.350 -0.015 0.000 0.305 450 T C 1.216 176.040 174.700 0.207 0.000 0.983 450 T CA 0.230 62.466 62.100 0.226 0.000 0.967 450 T CB -0.305 68.717 68.868 0.257 0.000 1.186 450 T HN -0.122 nan 8.240 nan 0.000 0.504 451 V N 2.583 122.668 119.914 0.285 0.000 2.469 451 V HA -0.237 3.874 4.120 -0.015 0.000 0.251 451 V C 2.764 178.983 176.094 0.209 0.000 1.064 451 V CA 2.607 65.115 62.300 0.347 0.000 1.066 451 V CB -0.386 31.794 31.823 0.596 0.000 0.667 451 V HN 0.751 nan 8.190 nan 0.000 0.461 452 Q N -0.563 119.275 119.800 0.062 0.000 2.291 452 Q HA -0.257 4.074 4.340 -0.015 0.000 0.206 452 Q C 1.755 177.565 176.000 -0.316 0.000 0.976 452 Q CA 1.913 57.536 55.803 -0.300 0.000 0.875 452 Q CB -0.546 28.081 28.738 -0.185 0.000 0.927 452 Q HN 0.621 nan 8.270 nan 0.000 0.450 453 E N 1.125 121.272 120.200 -0.088 0.000 2.409 453 E HA 0.023 4.364 4.350 -0.015 0.000 0.198 453 E C 1.757 178.325 176.600 -0.053 0.000 1.024 453 E CA 0.363 56.734 56.400 -0.048 0.000 0.861 453 E CB -0.349 29.368 29.700 0.029 0.000 0.788 453 E HN 0.508 nan 8.360 nan 0.000 0.521 454 I N -0.362 120.174 120.570 -0.056 0.000 2.335 454 I HA -0.308 3.853 4.170 -0.015 0.000 0.251 454 I C 2.357 178.440 176.117 -0.057 0.000 1.129 454 I CA 1.163 62.470 61.300 0.012 0.000 1.402 454 I CB -0.368 37.749 38.000 0.196 0.000 1.069 454 I HN 0.119 nan 8.210 nan 0.000 0.424 455 S N 0.382 115.900 115.700 -0.303 0.000 2.374 455 S HA -0.225 4.236 4.470 -0.015 0.000 0.227 455 S C 2.043 176.606 174.600 -0.062 0.000 1.037 455 S CA 2.419 60.472 58.200 -0.245 0.000 1.024 455 S CB -0.365 62.560 63.200 -0.459 0.000 0.861 455 S HN 0.471 nan 8.310 nan 0.000 0.456 456 T N 2.119 116.662 114.554 -0.019 0.000 2.904 456 T HA 0.062 4.403 4.350 -0.015 0.000 0.267 456 T C 1.813 176.607 174.700 0.157 0.000 1.059 456 T CA 1.398 63.570 62.100 0.121 0.000 1.137 456 T CB -0.263 68.702 68.868 0.163 0.000 0.879 456 T HN 0.425 nan 8.240 nan 0.000 0.467 457 M N 0.469 120.098 119.600 0.048 0.000 2.086 457 M HA 0.005 4.476 4.480 -0.015 0.000 0.261 457 M C 2.182 178.499 176.300 0.029 0.000 1.067 457 M CA 1.704 57.000 55.300 -0.008 0.000 1.116 457 M CB -0.645 31.939 32.600 -0.028 0.000 1.348 457 M HN 0.183 nan 8.290 nan 0.000 0.407 458 I N 0.324 120.911 120.570 0.029 0.000 2.163 458 I HA -0.324 3.836 4.170 -0.015 0.000 0.243 458 I C 2.705 178.831 176.117 0.014 0.000 1.085 458 I CA 1.563 62.877 61.300 0.023 0.000 1.347 458 I CB -0.582 37.432 38.000 0.023 0.000 1.044 458 I HN 0.340 nan 8.210 nan 0.000 0.408 459 R N 0.367 120.868 120.500 0.002 0.000 2.152 459 R HA -0.193 4.138 4.340 -0.015 0.000 0.232 459 R C 1.421 177.588 176.300 -0.222 0.000 1.117 459 R CA 1.616 57.649 56.100 -0.111 0.000 0.981 459 R CB -0.622 29.593 30.300 -0.141 0.000 0.870 459 R HN 0.402 nan 8.270 nan 0.000 0.451 460 W N 0.592 121.899 121.300 0.013 0.000 3.220 460 W HA 0.374 5.026 4.660 -0.015 0.000 0.328 460 W C 0.702 177.210 176.519 -0.017 0.000 1.205 460 W CA 0.288 57.650 57.345 0.028 0.000 1.773 460 W CB 0.696 30.189 29.460 0.055 0.000 1.086 460 W HN 0.381 nan 8.180 nan 0.000 0.622 461 G N 1.760 110.632 108.800 0.121 0.000 2.305 461 G HA2 -0.324 3.627 3.960 -0.015 0.000 0.287 461 G HA3 -0.324 3.627 3.960 -0.015 0.000 0.287 461 G C 0.032 174.959 174.900 0.045 0.000 1.036 461 G CA -0.083 45.058 45.100 0.068 0.000 0.887 461 G HN 0.200 nan 8.290 nan 0.000 0.505 462 L N -1.281 119.946 121.223 0.007 0.000 2.436 462 L HA 0.460 4.791 4.340 -0.015 0.000 0.265 462 L C 1.125 177.958 176.870 -0.061 0.000 1.168 462 L CA -0.132 54.668 54.840 -0.066 0.000 0.815 462 L CB 0.927 42.869 42.059 -0.195 0.000 1.109 462 L HN 0.111 nan 8.230 nan 0.000 0.462 463 K N 1.939 122.297 120.400 -0.071 0.000 3.202 463 K HA 0.268 4.579 4.320 -0.015 0.000 0.206 463 K C -2.439 174.076 176.600 -0.141 0.000 1.142 463 K CA -1.256 54.967 56.287 -0.107 0.000 0.979 463 K CB 0.429 32.867 32.500 -0.103 0.000 0.863 463 K HN 0.340 nan 8.250 nan 0.000 0.479 464 P HA -0.015 nan 4.420 nan 0.000 0.274 464 P C -0.822 176.426 177.300 -0.087 0.000 1.246 464 P CA -0.154 62.946 63.100 -0.001 0.000 0.795 464 P CB 0.553 32.270 31.700 0.028 0.000 1.006 465 Y N 0.449 120.759 120.300 0.017 0.000 2.367 465 Y HA 0.305 4.846 4.550 -0.015 0.000 0.342 465 Y C 0.559 176.454 175.900 -0.008 0.000 0.979 465 Y CA -0.231 57.855 58.100 -0.023 0.000 1.161 465 Y CB 0.446 38.981 38.460 0.125 0.000 1.155 465 Y HN 0.028 nan 8.280 nan 0.000 0.503 466 L N 5.563 126.780 121.223 -0.010 0.000 2.287 466 L HA 0.390 4.721 4.340 -0.015 0.000 0.280 466 L C -1.001 175.794 176.870 -0.125 0.000 1.055 466 L CA -0.346 54.492 54.840 -0.003 0.000 0.863 466 L CB 0.072 42.133 42.059 0.004 0.000 1.245 466 L HN 0.501 nan 8.230 nan 0.000 0.432 467 F N 2.645 122.471 119.950 -0.206 0.000 2.390 467 F HA 0.319 4.837 4.527 -0.014 0.000 0.361 467 F C 0.331 176.044 175.800 -0.145 0.000 1.124 467 F CA -0.614 57.209 58.000 -0.295 0.000 1.149 467 F CB 1.301 39.761 39.000 -0.899 0.000 1.160 467 F HN 0.082 nan 8.300 nan 0.000 0.501 468 V N 5.699 125.651 119.914 0.065 0.000 2.347 468 V HA 0.246 4.356 4.120 -0.015 0.000 0.280 468 V C 0.101 176.229 176.094 0.057 0.000 1.021 468 V CA -0.798 61.503 62.300 0.002 0.000 0.847 468 V CB 1.407 33.111 31.823 -0.199 0.000 0.990 468 V HN 0.519 nan 8.190 nan 0.000 0.444 469 L N 4.875 126.172 121.223 0.124 0.000 2.312 469 L HA 0.367 4.698 4.340 -0.015 0.000 0.287 469 L C 0.458 177.378 176.870 0.082 0.000 1.091 469 L CA -0.154 54.781 54.840 0.158 0.000 0.846 469 L CB 0.328 42.534 42.059 0.245 0.000 1.219 469 L HN 0.591 nan 8.230 nan 0.000 0.439 470 N N 3.823 122.565 118.700 0.070 0.000 2.439 470 N HA 0.040 4.771 4.740 -0.015 0.000 0.243 470 N C 0.076 175.621 175.510 0.058 0.000 1.088 470 N CA -0.250 52.846 53.050 0.075 0.000 0.940 470 N CB 0.494 39.059 38.487 0.130 0.000 1.180 470 N HN 0.548 nan 8.380 nan 0.000 0.505 471 N N 1.769 120.489 118.700 0.034 0.000 2.291 471 N HA 0.095 4.826 4.740 -0.015 0.000 0.244 471 N C -0.586 174.885 175.510 -0.065 0.000 1.216 471 N CA -0.442 52.601 53.050 -0.012 0.000 0.879 471 N CB 0.041 38.525 38.487 -0.004 0.000 1.167 471 N HN 0.298 nan 8.380 nan 0.000 0.515 472 D N -0.314 120.061 120.400 -0.043 0.000 2.737 472 D HA -0.055 4.576 4.640 -0.015 0.000 0.238 472 D C 0.486 176.703 176.300 -0.139 0.000 1.157 472 D CA 1.916 55.866 54.000 -0.083 0.000 0.694 472 D CB -1.241 39.505 40.800 -0.091 0.000 1.021 472 D HN 0.889 nan 8.370 nan 0.000 0.420 473 G N -0.302 108.417 108.800 -0.134 0.000 2.298 473 G HA2 0.016 3.967 3.960 -0.015 0.000 0.309 473 G HA3 0.016 3.967 3.960 -0.015 0.000 0.309 473 G C -1.191 173.672 174.900 -0.063 0.000 1.279 473 G CA -0.453 44.513 45.100 -0.224 0.000 1.042 473 G HN 0.172 nan 8.290 nan 0.000 0.480 474 Y N 1.663 121.950 120.300 -0.021 0.000 2.714 474 Y HA 0.490 5.031 4.550 -0.015 0.000 0.333 474 Y C 2.012 177.915 175.900 0.006 0.000 1.220 474 Y CA -0.000 58.107 58.100 0.012 0.000 1.513 474 Y CB 0.440 38.930 38.460 0.049 0.000 1.435 474 Y HN 0.691 nan 8.280 nan 0.000 0.489 475 T N 1.648 116.279 114.554 0.128 0.000 2.746 475 T HA -0.215 4.126 4.350 -0.015 0.000 0.267 475 T C 2.120 176.868 174.700 0.081 0.000 1.039 475 T CA 1.731 63.868 62.100 0.062 0.000 1.142 475 T CB -0.195 68.686 68.868 0.021 0.000 0.866 475 T HN 0.719 nan 8.240 nan 0.000 0.444 476 I N 0.449 121.059 120.570 0.067 0.000 2.151 476 I HA -0.182 3.979 4.170 -0.015 0.000 0.243 476 I C 2.387 178.526 176.117 0.037 0.000 1.080 476 I CA 1.887 63.187 61.300 -0.001 0.000 1.339 476 I CB -0.183 37.805 38.000 -0.020 0.000 1.039 476 I HN 0.268 nan 8.210 nan 0.000 0.409 477 E N 1.130 121.394 120.200 0.107 0.000 2.077 477 E HA -0.246 4.095 4.350 -0.015 0.000 0.193 477 E C 2.132 178.841 176.600 0.181 0.000 0.989 477 E CA 1.320 57.812 56.400 0.154 0.000 0.800 477 E CB -0.310 29.528 29.700 0.230 0.000 0.746 477 E HN 0.597 nan 8.360 nan 0.000 0.452 478 K N 0.563 121.071 120.400 0.181 0.000 2.152 478 K HA -0.083 4.228 4.320 -0.015 0.000 0.206 478 K C 2.213 178.910 176.600 0.163 0.000 1.048 478 K CA 0.847 57.249 56.287 0.192 0.000 0.933 478 K CB -0.146 32.499 32.500 0.241 0.000 0.721 478 K HN 0.105 nan 8.250 nan 0.000 0.447 479 L N 0.298 121.592 121.223 0.120 0.000 2.418 479 L HA -0.017 4.314 4.340 -0.015 0.000 0.218 479 L C 2.007 178.897 176.870 0.033 0.000 1.125 479 L CA 0.428 55.303 54.840 0.058 0.000 0.835 479 L CB -0.142 41.922 42.059 0.008 0.000 0.953 479 L HN 0.146 nan 8.230 nan 0.000 0.454 480 I N -1.680 118.931 120.570 0.069 0.000 2.270 480 I HA -0.075 4.086 4.170 -0.015 0.000 0.239 480 I C 0.693 176.917 176.117 0.178 0.000 1.080 480 I CA 0.651 62.007 61.300 0.094 0.000 1.383 480 I CB 0.260 38.322 38.000 0.103 0.000 1.097 480 I HN 0.203 nan 8.210 nan 0.000 0.420 481 H N -0.737 118.389 119.070 0.093 0.000 3.151 481 H HA 0.434 4.981 4.556 -0.016 0.000 0.333 481 H C -0.263 175.168 175.328 0.171 0.000 1.093 481 H CA -0.103 56.013 56.048 0.114 0.000 1.342 481 H CB 1.332 31.163 29.762 0.116 0.000 1.983 481 H HN 0.239 nan 8.280 nan 0.000 0.503 482 G N 5.369 114.049 108.800 -0.199 0.000 2.470 482 G HA2 -0.181 3.770 3.960 -0.015 0.000 0.286 482 G HA3 -0.181 3.770 3.960 -0.015 0.000 0.286 482 G C -1.906 172.978 174.900 -0.027 0.000 1.115 482 G CA -0.105 44.949 45.100 -0.078 0.000 1.122 482 G HN 0.570 nan 8.290 nan 0.000 0.522 483 P HA -0.038 nan 4.420 nan 0.000 0.222 483 P C 1.057 178.474 177.300 0.194 0.000 1.147 483 P CA 1.206 64.398 63.100 0.154 0.000 0.790 483 P CB 0.187 31.903 31.700 0.027 0.000 0.780 484 K N -1.058 119.365 120.400 0.038 0.000 2.438 484 K HA 0.365 4.676 4.320 -0.015 0.000 0.205 484 K C 0.517 177.057 176.600 -0.100 0.000 1.033 484 K CA -0.343 55.954 56.287 0.017 0.000 1.089 484 K CB 1.012 33.527 32.500 0.026 0.000 0.857 484 K HN -0.018 nan 8.250 nan 0.000 0.522 485 A N 1.526 124.215 122.820 -0.217 0.000 2.477 485 A HA 0.024 4.335 4.320 -0.015 0.000 0.246 485 A C 1.135 178.451 177.584 -0.446 0.000 1.078 485 A CA -0.044 51.713 52.037 -0.467 0.000 0.770 485 A CB 0.394 18.781 19.000 -1.021 0.000 1.011 485 A HN 0.264 nan 8.150 nan 0.000 0.494 486 Q N 0.965 120.580 119.800 -0.308 0.000 2.226 486 Q HA -0.205 4.126 4.340 -0.015 0.000 0.204 486 Q C 1.271 177.214 176.000 -0.096 0.000 0.975 486 Q CA 2.014 57.726 55.803 -0.151 0.000 0.866 486 Q CB -0.300 28.407 28.738 -0.052 0.000 0.915 486 Q HN 1.087 nan 8.270 nan 0.000 0.440 487 Y N -0.682 119.655 120.300 0.062 0.000 2.497 487 Y HA -0.007 4.534 4.550 -0.015 0.000 0.292 487 Y C 1.236 177.217 175.900 0.135 0.000 1.137 487 Y CA 0.505 58.662 58.100 0.095 0.000 1.285 487 Y CB -0.442 38.088 38.460 0.117 0.000 0.991 487 Y HN 0.005 nan 8.280 nan 0.000 0.556 488 N N 0.189 118.913 118.700 0.039 0.000 2.336 488 N HA -0.004 4.727 4.740 -0.015 0.000 0.189 488 N C -0.219 175.177 175.510 -0.190 0.000 1.113 488 N CA 0.320 53.447 53.050 0.128 0.000 0.858 488 N CB 0.087 38.639 38.487 0.108 0.000 0.970 488 N HN 0.469 nan 8.380 nan 0.000 0.471 489 E N 0.566 120.632 120.200 -0.223 0.000 2.227 489 E HA 0.399 4.740 4.350 -0.015 0.000 0.268 489 E C 0.381 176.766 176.600 -0.358 0.000 0.990 489 E CA -0.631 55.606 56.400 -0.272 0.000 0.856 489 E CB 2.169 31.774 29.700 -0.158 0.000 1.159 489 E HN 0.166 nan 8.360 nan 0.000 0.401 490 I N -1.865 118.504 120.570 -0.335 0.000 2.785 490 I HA 0.390 4.551 4.170 -0.015 0.000 0.302 490 I C -0.258 175.755 176.117 -0.172 0.000 1.069 490 I CA -1.434 59.681 61.300 -0.309 0.000 1.045 490 I CB 1.972 39.716 38.000 -0.427 0.000 1.236 490 I HN 0.136 nan 8.210 nan 0.000 0.429 491 Q N 2.920 122.659 119.800 -0.101 0.000 2.315 491 Q HA 0.336 4.667 4.340 -0.015 0.000 0.289 491 Q C 0.004 175.986 176.000 -0.031 0.000 1.044 491 Q CA 0.531 56.339 55.803 0.008 0.000 0.920 491 Q CB 1.048 29.889 28.738 0.172 0.000 1.214 491 Q HN 0.910 nan 8.270 nan 0.000 0.392 492 G N 4.233 113.057 108.800 0.040 0.000 2.360 492 G HA2 0.291 4.242 3.960 -0.015 0.000 0.279 492 G HA3 0.291 4.242 3.960 -0.015 0.000 0.279 492 G C -1.164 173.847 174.900 0.186 0.000 1.189 492 G CA -0.563 44.556 45.100 0.031 0.000 0.941 492 G HN 0.488 nan 8.290 nan 0.000 0.445 493 W N 0.792 121.951 121.300 -0.235 0.000 2.436 493 W HA 0.363 5.015 4.660 -0.015 0.000 0.347 493 W C -0.050 176.205 176.519 -0.440 0.000 1.136 493 W CA -1.491 55.665 57.345 -0.314 0.000 1.286 493 W CB 1.237 30.505 29.460 -0.319 0.000 1.253 493 W HN 0.402 nan 8.180 nan 0.000 0.617 494 D N 0.592 120.951 120.400 -0.067 0.000 2.522 494 D HA 0.078 4.708 4.640 -0.015 0.000 0.218 494 D C 1.086 177.349 176.300 -0.061 0.000 1.149 494 D CA 0.083 54.028 54.000 -0.091 0.000 0.981 494 D CB -0.183 40.573 40.800 -0.074 0.000 1.041 494 D HN 0.383 nan 8.370 nan 0.000 0.518 495 H N 1.857 121.001 119.070 0.122 0.000 2.319 495 H HA -0.114 4.433 4.556 -0.015 0.000 0.297 495 H C 1.770 177.119 175.328 0.034 0.000 1.097 495 H CA 1.325 57.441 56.048 0.114 0.000 1.285 495 H CB 0.307 30.141 29.762 0.118 0.000 1.368 495 H HN 0.360 nan 8.280 nan 0.000 0.495 496 L N 0.652 121.952 121.223 0.128 0.000 2.456 496 L HA -0.091 4.240 4.340 -0.015 0.000 0.224 496 L C 2.114 178.975 176.870 -0.015 0.000 1.148 496 L CA 0.927 55.799 54.840 0.054 0.000 0.825 496 L CB -0.331 41.757 42.059 0.048 0.000 0.937 496 L HN 0.378 nan 8.230 nan 0.000 0.450 497 S N -0.814 114.855 115.700 -0.051 0.000 2.562 497 S HA 0.025 4.486 4.470 -0.015 0.000 0.221 497 S C 1.758 176.218 174.600 -0.235 0.000 0.975 497 S CA 0.051 58.176 58.200 -0.124 0.000 0.918 497 S CB -0.229 62.897 63.200 -0.125 0.000 0.772 497 S HN 0.361 nan 8.310 nan 0.000 0.531 498 L N 0.682 121.773 121.223 -0.220 0.000 2.017 498 L HA -0.068 4.263 4.340 -0.015 0.000 0.208 498 L C 2.582 179.183 176.870 -0.449 0.000 1.073 498 L CA 1.334 55.938 54.840 -0.395 0.000 0.745 498 L CB -0.668 41.305 42.059 -0.143 0.000 0.894 498 L HN 0.322 nan 8.230 nan 0.000 0.432 499 L N -0.211 120.833 121.223 -0.299 0.000 1.970 499 L HA -0.167 4.164 4.340 -0.015 0.000 0.212 499 L C -0.118 176.474 176.870 -0.463 0.000 1.071 499 L CA 1.616 56.231 54.840 -0.375 0.000 0.751 499 L CB -1.923 39.772 42.059 -0.608 0.000 0.889 499 L HN 0.242 nan 8.230 nan 0.000 0.432 500 P HA -0.138 nan 4.420 nan 0.000 0.217 500 P C 1.538 178.712 177.300 -0.209 0.000 1.150 500 P CA 1.524 64.439 63.100 -0.308 0.000 0.832 500 P CB -0.190 31.417 31.700 -0.154 0.000 0.787 501 T N -0.221 114.154 114.554 -0.298 0.000 2.759 501 T HA -0.114 4.227 4.350 -0.015 0.000 0.269 501 T C 1.047 175.621 174.700 -0.209 0.000 1.042 501 T CA 1.235 63.139 62.100 -0.328 0.000 1.140 501 T CB -0.715 67.845 68.868 -0.512 0.000 0.864 501 T HN 0.003 nan 8.240 nan 0.000 0.455 502 F N 0.757 120.644 119.950 -0.105 0.000 2.769 502 F HA 0.392 4.910 4.527 -0.015 0.000 0.304 502 F C 1.894 177.648 175.800 -0.077 0.000 1.158 502 F CA -0.539 57.413 58.000 -0.079 0.000 1.398 502 F CB -0.884 38.075 39.000 -0.068 0.000 1.094 502 F HN 0.288 nan 8.300 nan 0.000 0.553 503 G N -0.067 108.763 108.800 0.050 0.000 2.141 503 G HA2 -0.108 3.843 3.960 -0.015 0.000 0.242 503 G HA3 -0.108 3.843 3.960 -0.015 0.000 0.242 503 G C 0.487 175.388 174.900 0.002 0.000 0.982 503 G CA -0.151 44.961 45.100 0.020 0.000 0.662 503 G HN 0.657 nan 8.290 nan 0.000 0.527 504 A N -0.668 122.117 122.820 -0.059 0.000 2.498 504 A HA 0.673 4.984 4.320 -0.015 0.000 0.239 504 A C 1.112 178.763 177.584 0.112 0.000 1.068 504 A CA 1.465 53.470 52.037 -0.054 0.000 0.766 504 A CB 0.381 19.192 19.000 -0.316 0.000 1.003 504 A HN 0.479 nan 8.150 nan 0.000 0.497 505 K N 0.129 120.656 120.400 0.212 0.000 2.443 505 K HA 0.131 4.441 4.320 -0.015 0.000 0.200 505 K C -0.400 176.327 176.600 0.211 0.000 1.278 505 K CA 0.383 56.806 56.287 0.225 0.000 0.925 505 K CB 0.516 33.072 32.500 0.093 0.000 1.225 505 K HN 0.644 nan 8.250 nan 0.000 0.514 506 D N 0.843 121.355 120.400 0.188 0.000 2.473 506 D HA 0.210 4.841 4.640 -0.015 0.000 0.226 506 D C -1.326 175.060 176.300 0.143 0.000 1.089 506 D CA -0.458 53.587 54.000 0.076 0.000 0.883 506 D CB 0.249 41.068 40.800 0.032 0.000 1.029 506 D HN 0.102 nan 8.370 nan 0.000 0.517 507 Y N -0.276 119.996 120.300 -0.046 0.000 2.741 507 Y HA 0.589 5.130 4.550 -0.015 0.000 0.339 507 Y C -1.489 174.370 175.900 -0.068 0.000 1.226 507 Y CA -1.159 56.904 58.100 -0.060 0.000 1.072 507 Y CB 0.814 39.242 38.460 -0.053 0.000 1.331 507 Y HN 0.059 nan 8.280 nan 0.000 0.453 508 E N 0.590 120.798 120.200 0.013 0.000 2.343 508 E HA 0.620 4.961 4.350 -0.015 0.000 0.270 508 E C -1.477 175.114 176.600 -0.015 0.000 0.895 508 E CA -1.289 55.039 56.400 -0.119 0.000 0.767 508 E CB 2.763 32.430 29.700 -0.055 0.000 1.248 508 E HN 0.736 nan 8.360 nan 0.000 0.440 509 T N -0.896 113.532 114.554 -0.210 0.000 2.876 509 T HA 0.534 4.875 4.350 -0.015 0.000 0.289 509 T C -0.708 173.712 174.700 -0.467 0.000 1.014 509 T CA -0.900 61.101 62.100 -0.165 0.000 0.986 509 T CB 1.271 70.147 68.868 0.013 0.000 1.021 509 T HN 0.403 nan 8.240 nan 0.000 0.458 510 H N 1.177 120.241 119.070 -0.011 0.000 2.930 510 H HA 0.577 5.124 4.556 -0.015 0.000 0.371 510 H C -0.755 174.550 175.328 -0.038 0.000 1.169 510 H CA -0.772 55.247 56.048 -0.048 0.000 1.157 510 H CB 2.655 32.349 29.762 -0.113 0.000 1.789 510 H HN 0.656 nan 8.280 nan 0.000 0.547 511 R N 1.692 122.246 120.500 0.091 0.000 2.599 511 R HA 0.520 4.851 4.340 -0.015 0.000 0.295 511 R C -1.235 175.102 176.300 0.062 0.000 0.963 511 R CA -0.846 55.297 56.100 0.071 0.000 0.883 511 R CB 1.429 31.764 30.300 0.058 0.000 1.171 511 R HN 0.432 nan 8.270 nan 0.000 0.450 512 V N 0.912 120.877 119.914 0.085 0.000 2.588 512 V HA 0.860 4.971 4.120 -0.015 0.000 0.304 512 V C -0.259 175.904 176.094 0.115 0.000 1.042 512 V CA -0.148 62.215 62.300 0.104 0.000 0.877 512 V CB 1.577 33.498 31.823 0.163 0.000 0.996 512 V HN 0.915 nan 8.190 nan 0.000 0.425 513 A N 3.149 126.011 122.820 0.071 0.000 2.548 513 A HA 0.637 4.948 4.320 -0.015 0.000 0.236 513 A C 0.864 178.439 177.584 -0.016 0.000 1.246 513 A CA 0.683 52.741 52.037 0.035 0.000 0.993 513 A CB 0.186 19.198 19.000 0.019 0.000 1.209 513 A HN 1.440 nan 8.150 nan 0.000 0.570 514 T N -4.752 109.789 114.554 -0.020 0.000 2.906 514 T HA 0.445 4.786 4.350 -0.015 0.000 0.295 514 T C 0.881 175.499 174.700 -0.137 0.000 1.075 514 T CA 0.473 62.509 62.100 -0.107 0.000 1.005 514 T CB 1.172 69.987 68.868 -0.089 0.000 1.136 514 T HN -0.097 nan 8.240 nan 0.000 0.498 515 T N 1.489 115.818 114.554 -0.375 0.000 2.665 515 T HA -0.049 4.291 4.350 -0.015 0.000 0.268 515 T C 2.255 176.907 174.700 -0.080 0.000 1.035 515 T CA 2.151 63.929 62.100 -0.535 0.000 1.151 515 T CB -1.051 67.264 68.868 -0.920 0.000 0.862 515 T HN 0.899 nan 8.240 nan 0.000 0.438 516 G N 1.048 109.810 108.800 -0.062 0.000 2.440 516 G HA2 -0.216 3.734 3.960 -0.015 0.000 0.218 516 G HA3 -0.216 3.734 3.960 -0.015 0.000 0.218 516 G C 1.465 176.395 174.900 0.049 0.000 1.154 516 G CA 0.850 45.961 45.100 0.018 0.000 0.767 516 G HN 0.534 nan 8.290 nan 0.000 0.552 517 E N -0.795 119.428 120.200 0.037 0.000 2.106 517 E HA -0.110 4.231 4.350 -0.015 0.000 0.192 517 E C 2.019 178.650 176.600 0.052 0.000 0.984 517 E CA 0.618 57.035 56.400 0.028 0.000 0.806 517 E CB -0.227 29.488 29.700 0.025 0.000 0.750 517 E HN 0.612 nan 8.360 nan 0.000 0.458 518 W N 2.397 123.684 121.300 -0.022 0.000 2.354 518 W HA -0.208 4.443 4.660 -0.015 0.000 0.315 518 W C 1.206 177.747 176.519 0.037 0.000 1.206 518 W CA 1.636 59.005 57.345 0.039 0.000 1.290 518 W CB -0.308 29.271 29.460 0.198 0.000 1.152 518 W HN 0.047 nan 8.180 nan 0.000 0.489 519 D N 0.248 120.883 120.400 0.392 0.000 2.117 519 D HA -0.217 4.414 4.640 -0.015 0.000 0.197 519 D C 2.049 178.371 176.300 0.035 0.000 0.987 519 D CA 1.947 56.103 54.000 0.260 0.000 0.829 519 D CB -0.493 40.487 40.800 0.300 0.000 0.961 519 D HN 0.212 nan 8.370 nan 0.000 0.460 520 K N 0.125 120.523 120.400 -0.003 0.000 2.063 520 K HA -0.163 4.148 4.320 -0.015 0.000 0.208 520 K C 2.104 178.595 176.600 -0.182 0.000 1.048 520 K CA 0.821 57.071 56.287 -0.061 0.000 0.928 520 K CB -0.162 32.310 32.500 -0.046 0.000 0.713 520 K HN 0.034 nan 8.250 nan 0.000 0.442 521 L N 0.910 121.927 121.223 -0.342 0.000 2.023 521 L HA -0.102 4.229 4.340 -0.015 0.000 0.205 521 L C 2.320 178.686 176.870 -0.840 0.000 1.073 521 L CA 2.417 56.846 54.840 -0.686 0.000 0.745 521 L CB -0.805 40.716 42.059 -0.897 0.000 0.900 521 L HN 0.410 nan 8.230 nan 0.000 0.435 522 T N -3.834 110.295 114.554 -0.709 0.000 3.055 522 T HA -0.111 4.230 4.350 -0.015 0.000 0.265 522 T C 1.651 176.371 174.700 0.033 0.000 1.111 522 T CA 1.015 62.829 62.100 -0.477 0.000 1.118 522 T CB -0.330 68.114 68.868 -0.706 0.000 0.909 522 T HN 0.509 nan 8.240 nan 0.000 0.501 523 Q N 0.951 120.751 119.800 0.000 0.000 2.424 523 Q HA 0.142 4.472 4.340 -0.015 0.000 0.204 523 Q C 0.255 176.318 176.000 0.106 0.000 0.933 523 Q CA 0.053 55.916 55.803 0.101 0.000 0.929 523 Q CB 0.022 28.808 28.738 0.081 0.000 1.037 523 Q HN 0.638 nan 8.270 nan 0.000 0.511 524 D N 0.896 121.339 120.400 0.072 0.000 2.425 524 D HA -0.049 4.582 4.640 -0.015 0.000 0.247 524 D C 0.956 177.358 176.300 0.171 0.000 1.147 524 D CA 0.200 54.252 54.000 0.088 0.000 0.879 524 D CB 0.915 41.732 40.800 0.028 0.000 1.179 524 D HN -0.098 nan 8.370 nan 0.000 0.456 525 K N 2.075 122.549 120.400 0.123 0.000 2.032 525 K HA -0.216 4.095 4.320 -0.015 0.000 0.209 525 K C 1.867 178.552 176.600 0.142 0.000 1.048 525 K CA 1.775 58.135 56.287 0.121 0.000 0.927 525 K CB -0.119 32.428 32.500 0.079 0.000 0.712 525 K HN 0.552 nan 8.250 nan 0.000 0.441 526 S N 0.031 115.813 115.700 0.137 0.000 2.382 526 S HA -0.180 4.281 4.470 -0.015 0.000 0.228 526 S C 1.932 176.644 174.600 0.187 0.000 1.027 526 S CA 0.940 59.218 58.200 0.130 0.000 0.991 526 S CB -0.737 62.526 63.200 0.106 0.000 0.823 526 S HN 0.428 nan 8.310 nan 0.000 0.469 527 F N 3.455 123.456 119.950 0.084 0.000 2.161 527 F HA -0.020 4.498 4.527 -0.016 0.000 0.300 527 F C 2.079 178.063 175.800 0.307 0.000 1.089 527 F CA 1.497 59.576 58.000 0.131 0.000 1.282 527 F CB -0.574 38.438 39.000 0.021 0.000 1.010 527 F HN 0.216 nan 8.300 nan 0.000 0.485 528 N N 0.113 118.996 118.700 0.304 0.000 2.512 528 N HA -0.126 4.605 4.740 -0.015 0.000 0.183 528 N C -0.140 175.447 175.510 0.127 0.000 1.073 528 N CA 0.610 53.790 53.050 0.216 0.000 0.911 528 N CB -0.371 38.226 38.487 0.183 0.000 0.964 528 N HN 0.310 nan 8.380 nan 0.000 0.447 529 D N 1.286 121.755 120.400 0.114 0.000 2.264 529 D HA 0.008 4.639 4.640 -0.015 0.000 0.250 529 D C 0.068 176.410 176.300 0.070 0.000 1.113 529 D CA -0.548 53.497 54.000 0.075 0.000 0.871 529 D CB 0.455 41.285 40.800 0.050 0.000 1.167 529 D HN 0.084 nan 8.370 nan 0.000 0.447 530 N N 2.174 120.914 118.700 0.066 0.000 3.254 530 N HA -0.055 4.676 4.740 -0.015 0.000 0.308 530 N C 0.219 175.699 175.510 -0.050 0.000 1.281 530 N CA -0.200 52.856 53.050 0.009 0.000 1.212 530 N CB -0.028 38.503 38.487 0.074 0.000 1.478 530 N HN 0.239 nan 8.380 nan 0.000 0.548 531 S N -0.608 115.052 115.700 -0.067 0.000 2.503 531 S HA 0.034 4.495 4.470 -0.015 0.000 0.217 531 S C 0.511 175.075 174.600 -0.059 0.000 0.999 531 S CA -0.015 58.159 58.200 -0.043 0.000 0.914 531 S CB -0.031 63.156 63.200 -0.023 0.000 0.782 531 S HN 0.686 nan 8.310 nan 0.000 0.520 532 K N -0.295 120.039 120.400 -0.110 0.000 2.607 532 K HA 0.501 4.812 4.320 -0.015 0.000 0.287 532 K C -1.330 175.174 176.600 -0.159 0.000 0.996 532 K CA -1.004 55.229 56.287 -0.091 0.000 0.876 532 K CB 0.797 33.267 32.500 -0.051 0.000 1.496 532 K HN 0.100 nan 8.250 nan 0.000 0.415 533 I N 1.477 121.992 120.570 -0.091 0.000 2.692 533 I HA 0.101 4.262 4.170 -0.015 0.000 0.284 533 I C -0.588 175.471 176.117 -0.096 0.000 1.159 533 I CA 0.089 61.321 61.300 -0.112 0.000 1.423 533 I CB 0.342 38.321 38.000 -0.036 0.000 1.380 533 I HN 0.537 nan 8.210 nan 0.000 0.580 534 R N 7.525 127.917 120.500 -0.179 0.000 2.686 534 R HA 0.544 4.875 4.340 -0.015 0.000 0.283 534 R C -1.170 175.085 176.300 -0.075 0.000 0.978 534 R CA -0.921 55.120 56.100 -0.097 0.000 0.897 534 R CB 2.240 32.439 30.300 -0.168 0.000 1.192 534 R HN 0.607 nan 8.270 nan 0.000 0.457 535 M N 3.062 122.656 119.600 -0.010 0.000 2.311 535 M HA 0.488 4.959 4.480 -0.015 0.000 0.325 535 M C -1.622 174.648 176.300 -0.049 0.000 1.061 535 M CA -0.792 54.481 55.300 -0.045 0.000 0.957 535 M CB 1.371 33.970 32.600 -0.001 0.000 1.646 535 M HN 0.552 nan 8.290 nan 0.000 0.434 536 I N 3.804 124.264 120.570 -0.183 0.000 2.411 536 I HA 0.296 4.457 4.170 -0.015 0.000 0.284 536 I C -0.425 175.654 176.117 -0.062 0.000 1.012 536 I CA -0.239 60.955 61.300 -0.177 0.000 1.119 536 I CB 1.759 39.419 38.000 -0.567 0.000 1.261 536 I HN 0.644 nan 8.210 nan 0.000 0.448 537 E N 5.891 126.108 120.200 0.028 0.000 2.129 537 E HA 0.344 4.685 4.350 -0.015 0.000 0.283 537 E C -1.116 175.556 176.600 0.120 0.000 1.080 537 E CA -0.386 56.059 56.400 0.074 0.000 0.867 537 E CB 0.843 30.610 29.700 0.112 0.000 1.056 537 E HN 0.406 nan 8.360 nan 0.000 0.404 538 V N 6.522 126.534 119.914 0.164 0.000 2.333 538 V HA 0.192 4.303 4.120 -0.015 0.000 0.274 538 V C 0.161 176.341 176.094 0.144 0.000 1.028 538 V CA -0.638 61.792 62.300 0.217 0.000 0.851 538 V CB 1.099 33.121 31.823 0.331 0.000 1.000 538 V HN 0.745 nan 8.190 nan 0.000 0.456 539 M N 6.920 126.588 119.600 0.113 0.000 2.105 539 M HA 0.523 4.994 4.480 -0.015 0.000 0.350 539 M C -0.685 175.644 176.300 0.048 0.000 1.308 539 M CA 0.118 55.462 55.300 0.073 0.000 1.108 539 M CB 0.445 33.079 32.600 0.055 0.000 1.622 539 M HN 0.422 nan 8.290 nan 0.000 0.468 540 L N 4.777 126.024 121.223 0.039 0.000 2.333 540 L HA 0.650 4.981 4.340 -0.015 0.000 0.263 540 L C -2.198 174.673 176.870 0.001 0.000 1.014 540 L CA -1.974 52.877 54.840 0.019 0.000 0.820 540 L CB 2.446 44.526 42.059 0.035 0.000 1.352 540 L HN 0.407 nan 8.230 nan 0.000 0.421 541 P HA 0.116 nan 4.420 nan 0.000 0.274 541 P C 0.704 177.965 177.300 -0.065 0.000 1.237 541 P CA -0.501 62.588 63.100 -0.020 0.000 0.793 541 P CB 0.893 32.599 31.700 0.010 0.000 0.977 542 V N 0.587 120.406 119.914 -0.158 0.000 2.343 542 V HA -0.212 3.899 4.120 -0.015 0.000 0.247 542 V C 1.305 177.100 176.094 -0.499 0.000 1.051 542 V CA 2.008 64.068 62.300 -0.400 0.000 1.036 542 V CB -1.065 30.367 31.823 -0.652 0.000 0.654 542 V HN 0.498 nan 8.190 nan 0.000 0.451 543 F N -0.702 119.252 119.950 0.006 0.000 2.664 543 F HA 0.336 4.854 4.527 -0.016 0.000 0.303 543 F C 0.667 176.470 175.800 0.005 0.000 1.092 543 F CA -1.041 56.959 58.000 0.001 0.000 1.305 543 F CB -0.141 38.853 39.000 -0.010 0.000 1.054 543 F HN 0.077 nan 8.300 nan 0.000 0.565 544 D N 1.562 122.031 120.400 0.116 0.000 2.390 544 D HA 0.520 5.151 4.640 -0.015 0.000 0.249 544 D C -0.345 176.011 176.300 0.093 0.000 1.144 544 D CA 0.330 54.386 54.000 0.094 0.000 0.880 544 D CB 0.954 41.793 40.800 0.064 0.000 1.182 544 D HN 0.213 nan 8.370 nan 0.000 0.451 545 A N 3.651 126.525 122.820 0.089 0.000 2.604 545 A HA 0.612 4.923 4.320 -0.015 0.000 0.295 545 A C -2.767 174.866 177.584 0.082 0.000 1.067 545 A CA -1.302 50.785 52.037 0.083 0.000 0.683 545 A CB 1.171 20.180 19.000 0.015 0.000 1.281 545 A HN 0.474 nan 8.150 nan 0.000 0.407 546 P HA 0.161 nan 4.420 nan 0.000 0.267 546 P C 0.403 177.700 177.300 -0.005 0.000 1.200 546 P CA 0.128 63.269 63.100 0.070 0.000 0.772 546 P CB 0.741 32.460 31.700 0.033 0.000 0.855 547 Q N 3.203 123.004 119.800 0.001 0.000 2.135 547 Q HA -0.224 4.107 4.340 -0.015 0.000 0.204 547 Q C 1.671 177.639 176.000 -0.054 0.000 0.981 547 Q CA 2.162 57.950 55.803 -0.024 0.000 0.856 547 Q CB -0.765 27.967 28.738 -0.010 0.000 0.902 547 Q HN 0.507 nan 8.270 nan 0.000 0.425 548 N N -0.025 118.652 118.700 -0.038 0.000 2.149 548 N HA -0.193 4.538 4.740 -0.015 0.000 0.188 548 N C 1.639 177.071 175.510 -0.129 0.000 1.019 548 N CA 1.445 54.478 53.050 -0.030 0.000 0.857 548 N CB -0.718 37.791 38.487 0.036 0.000 0.997 548 N HN 0.344 nan 8.380 nan 0.000 0.426 549 L N 1.080 122.137 121.223 -0.277 0.000 2.072 549 L HA 0.047 4.378 4.340 -0.015 0.000 0.205 549 L C 2.270 178.878 176.870 -0.437 0.000 1.079 549 L CA 0.931 55.325 54.840 -0.744 0.000 0.752 549 L CB -0.715 40.861 42.059 -0.805 0.000 0.906 549 L HN -0.037 nan 8.230 nan 0.000 0.436 550 V N 0.238 120.013 119.914 -0.232 0.000 2.282 550 V HA -0.294 3.817 4.120 -0.015 0.000 0.249 550 V C 2.687 178.699 176.094 -0.137 0.000 1.057 550 V CA 2.047 64.260 62.300 -0.146 0.000 1.032 550 V CB -0.691 31.085 31.823 -0.079 0.000 0.645 550 V HN 0.485 nan 8.190 nan 0.000 0.447 551 E N -0.314 119.810 120.200 -0.127 0.000 2.046 551 E HA -0.229 4.112 4.350 -0.015 0.000 0.190 551 E C 2.198 178.734 176.600 -0.107 0.000 0.982 551 E CA 1.317 57.660 56.400 -0.094 0.000 0.800 551 E CB -0.376 29.283 29.700 -0.069 0.000 0.756 551 E HN 0.624 nan 8.360 nan 0.000 0.449 552 Q N 1.182 120.884 119.800 -0.163 0.000 2.124 552 Q HA -0.067 4.264 4.340 -0.015 0.000 0.202 552 Q C 1.957 177.872 176.000 -0.142 0.000 0.977 552 Q CA 1.860 57.575 55.803 -0.146 0.000 0.850 552 Q CB -0.425 28.187 28.738 -0.210 0.000 0.901 552 Q HN 0.217 nan 8.270 nan 0.000 0.429 553 A N 0.532 123.220 122.820 -0.220 0.000 1.908 553 A HA -0.240 4.071 4.320 -0.015 0.000 0.218 553 A C 1.978 179.537 177.584 -0.042 0.000 1.181 553 A CA 1.884 53.839 52.037 -0.137 0.000 0.627 553 A CB -0.476 18.431 19.000 -0.154 0.000 0.818 553 A HN 0.442 nan 8.150 nan 0.000 0.445 554 K N -0.393 119.980 120.400 -0.046 0.000 2.097 554 K HA 0.015 4.326 4.320 -0.015 0.000 0.205 554 K C 1.821 178.424 176.600 0.005 0.000 1.050 554 K CA 1.246 57.525 56.287 -0.013 0.000 0.938 554 K CB -0.350 32.137 32.500 -0.022 0.000 0.718 554 K HN 0.459 nan 8.250 nan 0.000 0.442 555 L N 0.480 121.702 121.223 -0.002 0.000 2.056 555 L HA -0.171 4.160 4.340 -0.015 0.000 0.207 555 L C 2.383 179.278 176.870 0.041 0.000 1.078 555 L CA 1.238 56.086 54.840 0.015 0.000 0.749 555 L CB -0.628 41.431 42.059 -0.000 0.000 0.901 555 L HN 0.199 nan 8.230 nan 0.000 0.433 556 T N -0.221 114.370 114.554 0.062 0.000 2.777 556 T HA -0.123 4.218 4.350 -0.015 0.000 0.266 556 T C 2.027 176.768 174.700 0.067 0.000 1.040 556 T CA 1.225 63.382 62.100 0.096 0.000 1.141 556 T CB -0.181 68.799 68.868 0.186 0.000 0.868 556 T HN 0.428 nan 8.240 nan 0.000 0.444 557 A N 1.563 124.419 122.820 0.060 0.000 1.892 557 A HA 0.021 4.332 4.320 -0.015 0.000 0.218 557 A C 2.623 180.236 177.584 0.049 0.000 1.188 557 A CA 2.080 54.154 52.037 0.062 0.000 0.631 557 A CB -1.162 17.888 19.000 0.084 0.000 0.822 557 A HN 0.518 nan 8.150 nan 0.000 0.447 558 A N -1.358 121.489 122.820 0.044 0.000 1.930 558 A HA -0.059 4.252 4.320 -0.015 0.000 0.217 558 A C 2.296 179.902 177.584 0.036 0.000 1.175 558 A CA 2.240 54.299 52.037 0.037 0.000 0.627 558 A CB -1.242 17.777 19.000 0.032 0.000 0.815 558 A HN 0.439 nan 8.150 nan 0.000 0.443 559 T N 0.937 115.518 114.554 0.045 0.000 2.746 559 T HA -0.135 4.206 4.350 -0.015 0.000 0.267 559 T C 1.768 176.487 174.700 0.031 0.000 1.039 559 T CA 1.623 63.754 62.100 0.050 0.000 1.142 559 T CB -0.385 68.528 68.868 0.075 0.000 0.866 559 T HN 0.526 nan 8.240 nan 0.000 0.444 560 N N 1.337 120.050 118.700 0.022 0.000 2.270 560 N HA 0.086 4.817 4.740 -0.015 0.000 0.181 560 N C 1.898 177.404 175.510 -0.007 0.000 1.016 560 N CA 1.017 54.067 53.050 -0.000 0.000 0.870 560 N CB -0.390 38.088 38.487 -0.015 0.000 0.979 560 N HN 0.419 nan 8.380 nan 0.000 0.431 561 A N 0.704 123.525 122.820 0.003 0.000 2.123 561 A HA -0.018 4.293 4.320 -0.015 0.000 0.214 561 A C 1.151 178.739 177.584 0.007 0.000 1.152 561 A CA 0.056 52.094 52.037 0.003 0.000 0.728 561 A CB -0.181 18.831 19.000 0.020 0.000 0.814 561 A HN 0.137 nan 8.150 nan 0.000 0.464 562 K N 1.393 121.800 120.400 0.011 0.000 2.484 562 K HA 0.040 4.351 4.320 -0.015 0.000 0.280 562 K C -0.090 176.513 176.600 0.005 0.000 1.013 562 K CA 0.061 56.355 56.287 0.011 0.000 1.029 562 K CB 0.277 32.786 32.500 0.016 0.000 0.902 562 K HN 0.333 nan 8.250 nan 0.000 0.481 563 Q N 0.000 119.803 119.800 0.005 0.000 2.315 563 Q HA 0.000 4.331 4.340 -0.015 0.000 0.214 563 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 563 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 563 Q HN 0.000 nan 8.270 nan 0.000 0.481