REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vk8_1_D DATA FIRST_RESID 2 DATA SEQUENCE SEITLGKYLF ERLKQVNVNT VFGLPGDFNL SLLDKIYEVE GMRWAGNANE DATA SEQUENCE LNAAYAADGY ARIKGMSCII TTFGVGELSA LNGIAGSYAE HVGVLHVVGV DATA SEQUENCE PSISAQAKQL LLHHTLGNGD FTVFHRMSAN ISETTAMITD IATAPAEIDR DATA SEQUENCE CIRTTYVTQR PVYLGLPANL VDLNVPAKLL QTPIDMSLKP NDAESEKEVI DATA SEQUENCE DTILVLDKDA KNPVILADAC CSRHDVKAET KKLIDLTQFP AFVTPMGKGS DATA SEQUENCE IDEQHPRYGG VYVGTLSKPE VKEAVESADL ILSVGALLSD FNTGSFSYSY DATA SEQUENCE KTKNIVEFHS DHMKIRNATF PGVQMKFVLQ KLLTTIADAA KGYKPVAVPA DATA SEQUENCE RTPANAAVPA STPLKQEWMW NQLGNFLQEG DVVIAETGTS AFGINQTTFP DATA SEQUENCE NNTYGISQVL WGSIGFTTGA TLGAAFAAEE IDPKKRVILF IGDGSLQLTV DATA SEQUENCE QEISTMIRWG LKPYLFVLNN DGYTIQKLIH GPKAQYNEIQ GWDHLSLLPT DATA SEQUENCE FGAKDYETHR VATTGEWDKL TQDKSFNDNS KIRMIEVMLP VFDAPQNLVE DATA SEQUENCE QAKLTAATNA KQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.614 174.600 0.023 0.000 1.055 2 S CA 0.000 58.212 58.200 0.020 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 E N 0.752 120.965 120.200 0.023 0.000 2.256 3 E HA 0.772 5.121 4.350 -0.002 0.000 0.267 3 E C -1.546 175.076 176.600 0.036 0.000 0.892 3 E CA -0.739 55.675 56.400 0.024 0.000 0.775 3 E CB 2.841 32.549 29.700 0.013 0.000 1.207 3 E HN 0.419 nan 8.360 nan 0.000 0.420 4 I N 0.922 121.519 120.570 0.046 0.000 2.802 4 I HA 0.254 4.423 4.170 -0.002 0.000 0.298 4 I C -0.331 175.822 176.117 0.059 0.000 1.176 4 I CA -0.527 60.812 61.300 0.066 0.000 1.025 4 I CB 2.158 40.221 38.000 0.106 0.000 1.243 4 I HN 0.638 nan 8.210 nan 0.000 0.424 5 T N 3.552 118.143 114.554 0.061 0.000 2.900 5 T HA 0.073 4.422 4.350 -0.002 0.000 0.307 5 T C 1.008 175.748 174.700 0.067 0.000 1.065 5 T CA -0.430 61.700 62.100 0.050 0.000 1.105 5 T CB 1.107 70.007 68.868 0.053 0.000 0.979 5 T HN 0.600 nan 8.240 nan 0.000 0.544 6 L N 2.858 124.094 121.223 0.022 0.000 2.042 6 L HA 0.118 4.457 4.340 -0.002 0.000 0.210 6 L C 2.542 179.446 176.870 0.057 0.000 1.076 6 L CA 2.514 57.358 54.840 0.007 0.000 0.749 6 L CB -1.393 40.637 42.059 -0.048 0.000 0.893 6 L HN 0.984 nan 8.230 nan 0.000 0.432 7 G N -0.960 107.869 108.800 0.049 0.000 2.446 7 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.217 7 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.217 7 G C 1.746 176.719 174.900 0.121 0.000 1.168 7 G CA 0.921 46.056 45.100 0.059 0.000 0.771 7 G HN 0.438 nan 8.290 nan 0.000 0.551 8 K N -0.776 119.726 120.400 0.169 0.000 2.097 8 K HA -0.109 4.210 4.320 -0.002 0.000 0.205 8 K C 2.138 178.826 176.600 0.148 0.000 1.050 8 K CA 0.909 57.318 56.287 0.203 0.000 0.938 8 K CB -0.339 32.247 32.500 0.144 0.000 0.718 8 K HN 0.357 nan 8.250 nan 0.000 0.442 9 Y N 1.511 121.812 120.300 0.002 0.000 2.114 9 Y HA -0.325 4.224 4.550 -0.001 0.000 0.282 9 Y C 1.964 177.814 175.900 -0.083 0.000 1.165 9 Y CA 1.819 59.901 58.100 -0.030 0.000 1.148 9 Y CB -0.415 38.023 38.460 -0.037 0.000 0.972 9 Y HN 0.136 nan 8.280 nan 0.000 0.504 10 L N -0.410 120.795 121.223 -0.030 0.000 1.990 10 L HA -0.250 4.089 4.340 -0.002 0.000 0.213 10 L C 2.007 178.644 176.870 -0.389 0.000 1.072 10 L CA 2.082 56.751 54.840 -0.285 0.000 0.755 10 L CB -1.142 40.608 42.059 -0.515 0.000 0.889 10 L HN 0.229 nan 8.230 nan 0.000 0.432 11 F N -0.070 119.848 119.950 -0.052 0.000 2.259 11 F HA -0.075 4.451 4.527 -0.001 0.000 0.298 11 F C 2.510 178.247 175.800 -0.105 0.000 1.088 11 F CA 0.978 58.932 58.000 -0.076 0.000 1.358 11 F CB -0.732 38.225 39.000 -0.071 0.000 1.040 11 F HN 0.137 nan 8.300 nan 0.000 0.505 12 E N 0.218 120.421 120.200 0.004 0.000 2.077 12 E HA -0.152 4.197 4.350 -0.002 0.000 0.193 12 E C 2.390 178.896 176.600 -0.157 0.000 0.989 12 E CA 0.722 57.075 56.400 -0.079 0.000 0.800 12 E CB -0.239 29.390 29.700 -0.118 0.000 0.746 12 E HN 0.268 nan 8.360 nan 0.000 0.452 13 R N 0.595 120.929 120.500 -0.276 0.000 2.075 13 R HA -0.018 4.321 4.340 -0.002 0.000 0.232 13 R C 2.604 178.827 176.300 -0.128 0.000 1.126 13 R CA 0.551 56.498 56.100 -0.255 0.000 0.963 13 R CB -0.929 29.169 30.300 -0.336 0.000 0.858 13 R HN 0.245 nan 8.270 nan 0.000 0.435 14 L N 0.701 121.871 121.223 -0.089 0.000 2.046 14 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 14 L C 2.662 179.525 176.870 -0.012 0.000 1.077 14 L CA 1.447 56.271 54.840 -0.026 0.000 0.747 14 L CB -0.433 41.640 42.059 0.024 0.000 0.896 14 L HN 0.177 nan 8.230 nan 0.000 0.432 15 K N 0.114 120.508 120.400 -0.010 0.000 2.063 15 K HA -0.235 4.083 4.320 -0.002 0.000 0.208 15 K C 2.093 178.674 176.600 -0.031 0.000 1.048 15 K CA 1.518 57.797 56.287 -0.013 0.000 0.928 15 K CB -0.021 32.472 32.500 -0.012 0.000 0.713 15 K HN 0.359 nan 8.250 nan 0.000 0.442 16 Q N 0.047 119.815 119.800 -0.054 0.000 2.226 16 Q HA -0.101 4.238 4.340 -0.002 0.000 0.204 16 Q C 1.639 177.598 176.000 -0.069 0.000 0.975 16 Q CA 1.467 57.232 55.803 -0.062 0.000 0.866 16 Q CB 0.162 28.852 28.738 -0.080 0.000 0.915 16 Q HN 0.359 nan 8.270 nan 0.000 0.440 17 V N -2.515 117.357 119.914 -0.071 0.000 3.342 17 V HA 0.267 4.386 4.120 -0.002 0.000 0.322 17 V C 0.125 176.180 176.094 -0.065 0.000 1.370 17 V CA 0.195 62.436 62.300 -0.099 0.000 1.170 17 V CB -0.159 31.595 31.823 -0.115 0.000 1.101 17 V HN 0.361 nan 8.190 nan 0.000 0.442 18 N N -0.570 118.114 118.700 -0.026 0.000 2.882 18 N HA -0.156 4.583 4.740 -0.002 0.000 0.249 18 N C -0.411 175.149 175.510 0.083 0.000 1.079 18 N CA 1.007 54.061 53.050 0.007 0.000 0.800 18 N CB -1.606 36.868 38.487 -0.021 0.000 1.124 18 N HN 0.514 nan 8.380 nan 0.000 0.557 19 V N 1.293 121.261 119.914 0.090 0.000 2.333 19 V HA 0.326 4.445 4.120 -0.002 0.000 0.274 19 V C 0.918 177.041 176.094 0.049 0.000 1.028 19 V CA -0.245 62.144 62.300 0.149 0.000 0.851 19 V CB 1.307 33.189 31.823 0.099 0.000 1.000 19 V HN 0.301 nan 8.190 nan 0.000 0.456 20 N N 1.964 120.696 118.700 0.054 0.000 2.181 20 N HA 0.124 4.863 4.740 -0.002 0.000 0.207 20 N C 0.031 175.380 175.510 -0.267 0.000 1.182 20 N CA 0.001 53.014 53.050 -0.061 0.000 0.893 20 N CB 1.008 39.498 38.487 0.006 0.000 1.032 20 N HN 0.589 nan 8.380 nan 0.000 0.513 21 T N 0.563 114.806 114.554 -0.518 0.000 2.841 21 T HA 0.524 4.873 4.350 -0.002 0.000 0.283 21 T C -0.770 173.290 174.700 -1.066 0.000 1.000 21 T CA -0.511 61.002 62.100 -0.978 0.000 0.977 21 T CB 2.570 70.579 68.868 -1.432 0.000 0.979 21 T HN -0.336 nan 8.240 nan 0.000 0.446 22 V N 3.755 123.107 119.914 -0.935 0.000 2.495 22 V HA 0.586 4.705 4.120 -0.002 0.000 0.298 22 V C -0.830 174.709 176.094 -0.925 0.000 1.031 22 V CA -0.870 61.073 62.300 -0.596 0.000 0.871 22 V CB 1.081 32.895 31.823 -0.015 0.000 0.988 22 V HN 0.756 nan 8.190 nan 0.000 0.432 23 F N 1.969 121.681 119.950 -0.395 0.000 2.411 23 F HA 0.940 5.466 4.527 -0.002 0.000 0.324 23 F C 0.989 176.526 175.800 -0.437 0.000 1.086 23 F CA 0.544 58.246 58.000 -0.497 0.000 1.028 23 F CB 1.665 40.477 39.000 -0.313 0.000 1.284 23 F HN 0.835 nan 8.300 nan 0.000 0.501 24 G N 0.141 108.796 108.800 -0.242 0.000 2.331 24 G HA2 0.264 4.223 3.960 -0.002 0.000 0.402 24 G HA3 0.264 4.223 3.960 -0.002 0.000 0.402 24 G C -2.383 172.540 174.900 0.038 0.000 1.275 24 G CA -1.202 43.892 45.100 -0.011 0.000 1.003 24 G HN 0.547 nan 8.290 nan 0.000 0.500 25 L N 1.460 122.902 121.223 0.365 0.000 2.388 25 L HA 0.726 5.065 4.340 -0.002 0.000 0.264 25 L C -1.979 175.180 176.870 0.481 0.000 0.998 25 L CA -1.613 53.491 54.840 0.440 0.000 0.817 25 L CB 2.623 44.816 42.059 0.223 0.000 1.338 25 L HN 0.550 nan 8.230 nan 0.000 0.414 26 P HA 0.451 nan 4.420 nan 0.000 0.276 26 P C -0.763 176.640 177.300 0.171 0.000 1.244 26 P CA -0.267 62.949 63.100 0.194 0.000 0.801 26 P CB 1.417 33.184 31.700 0.113 0.000 1.006 27 G N 0.568 109.455 108.800 0.146 0.000 2.677 27 G HA2 0.284 4.243 3.960 -0.002 0.000 0.291 27 G HA3 0.284 4.243 3.960 -0.002 0.000 0.291 27 G C 0.484 175.434 174.900 0.084 0.000 1.435 27 G CA -0.532 44.664 45.100 0.161 0.000 0.826 27 G HN 0.463 nan 8.290 nan 0.000 0.491 28 D N -0.085 120.302 120.400 -0.021 0.000 2.172 28 D HA -0.210 4.429 4.640 -0.002 0.000 0.196 28 D C 1.452 177.676 176.300 -0.128 0.000 0.999 28 D CA 1.382 55.291 54.000 -0.151 0.000 0.856 28 D CB -0.196 40.440 40.800 -0.274 0.000 0.934 28 D HN 0.237 nan 8.370 nan 0.000 0.453 29 F N 1.384 121.431 119.950 0.162 0.000 2.699 29 F HA 0.021 4.547 4.527 -0.001 0.000 0.298 29 F C 1.495 177.344 175.800 0.081 0.000 1.154 29 F CA 0.971 59.038 58.000 0.112 0.000 1.457 29 F CB -0.603 38.483 39.000 0.144 0.000 1.106 29 F HN 0.171 nan 8.300 nan 0.000 0.585 30 N N -0.984 117.841 118.700 0.208 0.000 2.143 30 N HA 0.051 4.790 4.740 -0.002 0.000 0.222 30 N C 1.019 176.550 175.510 0.035 0.000 1.264 30 N CA 0.155 53.279 53.050 0.123 0.000 0.897 30 N CB -0.858 37.706 38.487 0.130 0.000 1.092 30 N HN 0.220 nan 8.380 nan 0.000 0.516 31 L N -0.349 120.885 121.223 0.018 0.000 2.046 31 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 31 L C 2.340 179.195 176.870 -0.026 0.000 1.077 31 L CA 1.522 56.343 54.840 -0.032 0.000 0.747 31 L CB -0.627 41.414 42.059 -0.030 0.000 0.896 31 L HN 0.293 nan 8.230 nan 0.000 0.432 32 S N 0.090 115.795 115.700 0.007 0.000 2.382 32 S HA -0.171 4.298 4.470 -0.002 0.000 0.228 32 S C 1.913 176.536 174.600 0.039 0.000 1.027 32 S CA 1.103 59.314 58.200 0.017 0.000 0.991 32 S CB -0.194 63.022 63.200 0.026 0.000 0.823 32 S HN 0.277 nan 8.310 nan 0.000 0.469 33 L N 1.807 123.063 121.223 0.056 0.000 2.017 33 L HA 0.035 4.374 4.340 -0.002 0.000 0.208 33 L C 2.048 178.998 176.870 0.132 0.000 1.073 33 L CA 1.776 56.689 54.840 0.120 0.000 0.745 33 L CB -0.678 41.448 42.059 0.111 0.000 0.894 33 L HN 0.378 nan 8.230 nan 0.000 0.432 34 L N -0.801 120.398 121.223 -0.041 0.000 2.131 34 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 34 L C 2.175 178.966 176.870 -0.132 0.000 1.092 34 L CA 0.984 55.676 54.840 -0.248 0.000 0.759 34 L CB -0.983 40.767 42.059 -0.515 0.000 0.903 34 L HN 0.282 nan 8.230 nan 0.000 0.435 35 D N 0.508 120.899 120.400 -0.014 0.000 2.172 35 D HA -0.180 4.459 4.640 -0.002 0.000 0.196 35 D C 2.093 178.443 176.300 0.083 0.000 0.999 35 D CA 1.115 55.157 54.000 0.070 0.000 0.856 35 D CB -0.057 40.759 40.800 0.027 0.000 0.934 35 D HN 0.225 nan 8.370 nan 0.000 0.453 36 K N 0.355 120.772 120.400 0.029 0.000 2.283 36 K HA -0.003 4.316 4.320 -0.002 0.000 0.202 36 K C 2.282 178.758 176.600 -0.206 0.000 1.048 36 K CA 0.087 56.399 56.287 0.042 0.000 0.948 36 K CB -0.161 32.496 32.500 0.262 0.000 0.742 36 K HN 0.322 nan 8.250 nan 0.000 0.458 37 I N 0.282 120.467 120.570 -0.642 0.000 2.264 37 I HA -0.288 3.881 4.170 -0.002 0.000 0.248 37 I C 1.541 177.294 176.117 -0.607 0.000 1.111 37 I CA 1.411 62.133 61.300 -0.963 0.000 1.382 37 I CB -0.339 36.963 38.000 -1.164 0.000 1.060 37 I HN 0.070 nan 8.210 nan 0.000 0.418 38 Y N 0.527 120.703 120.300 -0.207 0.000 2.578 38 Y HA -0.051 4.498 4.550 -0.002 0.000 0.297 38 Y C 1.945 177.803 175.900 -0.071 0.000 1.176 38 Y CA 0.398 58.434 58.100 -0.108 0.000 1.315 38 Y CB -0.403 38.007 38.460 -0.085 0.000 1.031 38 Y HN 0.227 nan 8.280 nan 0.000 0.524 39 E N -0.485 119.727 120.200 0.019 0.000 2.474 39 E HA 0.130 4.479 4.350 -0.002 0.000 0.195 39 E C -0.479 176.125 176.600 0.006 0.000 1.039 39 E CA 0.073 56.490 56.400 0.028 0.000 0.881 39 E CB 0.657 30.383 29.700 0.043 0.000 0.970 39 E HN 0.014 nan 8.360 nan 0.000 0.486 40 V N 2.142 122.033 119.914 -0.037 0.000 2.407 40 V HA 0.102 4.221 4.120 -0.002 0.000 0.291 40 V C -0.094 175.972 176.094 -0.046 0.000 1.018 40 V CA -0.863 61.421 62.300 -0.028 0.000 0.842 40 V CB 1.538 33.356 31.823 -0.009 0.000 0.996 40 V HN 0.113 nan 8.190 nan 0.000 0.426 41 E N 3.514 123.703 120.200 -0.018 0.000 2.413 41 E HA 0.324 4.673 4.350 -0.002 0.000 0.263 41 E C 1.191 177.776 176.600 -0.024 0.000 1.015 41 E CA 0.952 57.344 56.400 -0.014 0.000 0.916 41 E CB 0.643 30.344 29.700 0.001 0.000 0.947 41 E HN 1.107 nan 8.360 nan 0.000 0.440 42 G N 3.448 112.233 108.800 -0.025 0.000 2.160 42 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.251 42 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.251 42 G C -0.234 174.625 174.900 -0.069 0.000 1.008 42 G CA 0.526 45.607 45.100 -0.031 0.000 0.724 42 G HN 0.446 nan 8.290 nan 0.000 0.514 43 M N 0.422 119.955 119.600 -0.113 0.000 2.259 43 M HA 0.704 5.183 4.480 -0.002 0.000 0.304 43 M C -0.065 176.079 176.300 -0.260 0.000 1.019 43 M CA -1.194 53.992 55.300 -0.190 0.000 0.922 43 M CB 1.300 33.772 32.600 -0.213 0.000 1.600 43 M HN 0.444 nan 8.290 nan 0.000 0.433 44 R N 3.067 123.377 120.500 -0.318 0.000 2.807 44 R HA 0.553 4.892 4.340 -0.002 0.000 0.276 44 R C -1.679 174.404 176.300 -0.363 0.000 0.979 44 R CA -0.821 55.097 56.100 -0.302 0.000 0.928 44 R CB 1.410 31.538 30.300 -0.287 0.000 1.191 44 R HN 0.834 nan 8.270 nan 0.000 0.471 45 W N 2.951 124.020 121.300 -0.385 0.000 2.314 45 W HA 0.388 5.047 4.660 -0.002 0.000 0.310 45 W C -0.135 176.298 176.519 -0.142 0.000 1.075 45 W CA -0.393 56.761 57.345 -0.318 0.000 1.253 45 W CB 1.836 31.179 29.460 -0.196 0.000 1.238 45 W HN 0.945 nan 8.180 nan 0.000 0.440 46 A N 4.558 126.823 122.820 -0.925 0.000 1.902 46 A HA 0.085 4.404 4.320 -0.002 0.000 0.217 46 A C 1.510 179.012 177.584 -0.135 0.000 1.181 46 A CA 1.620 53.274 52.037 -0.639 0.000 0.623 46 A CB -1.193 17.332 19.000 -0.791 0.000 0.818 46 A HN 1.558 nan 8.150 nan 0.000 0.443 47 G N -0.155 108.216 108.800 -0.715 0.000 2.417 47 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.291 47 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.291 47 G C -0.337 174.532 174.900 -0.050 0.000 1.094 47 G CA 0.211 45.191 45.100 -0.200 0.000 1.146 47 G HN 0.708 nan 8.290 nan 0.000 0.519 48 N N -0.406 118.210 118.700 -0.140 0.000 2.415 48 N HA 0.512 5.251 4.740 -0.002 0.000 0.248 48 N C 1.539 177.058 175.510 0.015 0.000 1.271 48 N CA 0.406 53.446 53.050 -0.017 0.000 0.913 48 N CB 0.669 39.144 38.487 -0.020 0.000 1.129 48 N HN 0.546 nan 8.380 nan 0.000 0.444 49 A N 0.646 123.470 122.820 0.007 0.000 2.081 49 A HA 0.054 4.373 4.320 -0.002 0.000 0.214 49 A C 0.195 177.782 177.584 0.005 0.000 1.158 49 A CA 0.864 52.895 52.037 -0.010 0.000 0.724 49 A CB -0.584 18.374 19.000 -0.071 0.000 0.826 49 A HN 0.862 nan 8.150 nan 0.000 0.463 50 N N -2.755 115.951 118.700 0.010 0.000 2.927 50 N HA 0.298 5.037 4.740 -0.002 0.000 0.248 50 N C -0.435 175.072 175.510 -0.006 0.000 1.443 50 N CA -0.400 52.657 53.050 0.013 0.000 0.870 50 N CB 0.332 38.828 38.487 0.015 0.000 1.444 50 N HN -0.164 nan 8.380 nan 0.000 0.519 51 E N -0.374 119.819 120.200 -0.012 0.000 2.152 51 E HA 0.045 4.393 4.350 -0.002 0.000 0.192 51 E C 1.371 177.904 176.600 -0.112 0.000 0.983 51 E CA 0.613 56.992 56.400 -0.035 0.000 0.818 51 E CB -0.115 29.577 29.700 -0.013 0.000 0.758 51 E HN 0.510 nan 8.360 nan 0.000 0.467 52 L N 1.174 122.314 121.223 -0.138 0.000 2.017 52 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 52 L C 1.356 177.974 176.870 -0.421 0.000 1.073 52 L CA 1.767 56.425 54.840 -0.304 0.000 0.745 52 L CB -0.526 41.380 42.059 -0.254 0.000 0.894 52 L HN 0.040 nan 8.230 nan 0.000 0.432 53 N N 0.320 118.921 118.700 -0.164 0.000 2.166 53 N HA -0.140 4.599 4.740 -0.002 0.000 0.186 53 N C 1.858 177.344 175.510 -0.040 0.000 1.019 53 N CA 1.552 54.597 53.050 -0.007 0.000 0.856 53 N CB -0.625 37.896 38.487 0.057 0.000 0.993 53 N HN 0.537 nan 8.380 nan 0.000 0.426 54 A N 0.814 123.591 122.820 -0.071 0.000 1.908 54 A HA -0.011 4.308 4.320 -0.002 0.000 0.218 54 A C 2.336 179.827 177.584 -0.154 0.000 1.181 54 A CA 2.005 53.999 52.037 -0.071 0.000 0.627 54 A CB -0.845 18.140 19.000 -0.026 0.000 0.818 54 A HN 0.328 nan 8.150 nan 0.000 0.445 55 A N -1.447 121.271 122.820 -0.170 0.000 1.898 55 A HA 0.005 4.324 4.320 -0.002 0.000 0.216 55 A C 2.066 179.638 177.584 -0.021 0.000 1.181 55 A CA 1.437 53.380 52.037 -0.157 0.000 0.620 55 A CB -0.737 18.134 19.000 -0.215 0.000 0.819 55 A HN 0.524 nan 8.150 nan 0.000 0.442 56 Y N 0.069 120.364 120.300 -0.008 0.000 2.165 56 Y HA -0.128 4.421 4.550 -0.002 0.000 0.286 56 Y C 2.955 178.757 175.900 -0.163 0.000 1.155 56 Y CA 0.354 58.484 58.100 0.050 0.000 1.164 56 Y CB -1.186 37.297 38.460 0.039 0.000 0.978 56 Y HN 0.333 nan 8.280 nan 0.000 0.513 57 A N -0.000 122.731 122.820 -0.148 0.000 1.902 57 A HA -0.095 4.224 4.320 -0.002 0.000 0.217 57 A C 2.523 179.613 177.584 -0.824 0.000 1.181 57 A CA 1.921 53.661 52.037 -0.495 0.000 0.623 57 A CB -1.189 17.447 19.000 -0.606 0.000 0.818 57 A HN 0.375 nan 8.150 nan 0.000 0.443 58 A N -0.257 122.082 122.820 -0.801 0.000 1.972 58 A HA -0.210 4.109 4.320 -0.002 0.000 0.219 58 A C 1.944 179.473 177.584 -0.091 0.000 1.169 58 A CA 1.936 53.683 52.037 -0.482 0.000 0.635 58 A CB -0.531 18.373 19.000 -0.160 0.000 0.810 58 A HN 0.586 nan 8.150 nan 0.000 0.446 59 D N -0.189 120.210 120.400 -0.002 0.000 2.084 59 D HA -0.093 4.545 4.640 -0.002 0.000 0.196 59 D C 2.112 178.494 176.300 0.136 0.000 0.985 59 D CA 1.681 55.768 54.000 0.146 0.000 0.826 59 D CB -0.541 40.463 40.800 0.340 0.000 0.978 59 D HN 0.304 nan 8.370 nan 0.000 0.456 60 G N -0.640 108.195 108.800 0.058 0.000 2.440 60 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.218 60 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.218 60 G C 1.688 176.598 174.900 0.018 0.000 1.154 60 G CA 1.017 46.120 45.100 0.005 0.000 0.767 60 G HN 0.392 nan 8.290 nan 0.000 0.552 61 Y N 1.888 122.135 120.300 -0.087 0.000 2.145 61 Y HA -0.016 4.533 4.550 -0.002 0.000 0.286 61 Y C 2.967 178.873 175.900 0.011 0.000 1.145 61 Y CA 1.637 59.743 58.100 0.010 0.000 1.148 61 Y CB -0.313 38.227 38.460 0.133 0.000 0.981 61 Y HN 0.251 nan 8.280 nan 0.000 0.507 62 A N 0.470 123.416 122.820 0.209 0.000 1.933 62 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 62 A C 2.259 179.849 177.584 0.010 0.000 1.175 62 A CA 1.769 53.888 52.037 0.137 0.000 0.628 62 A CB -0.624 18.466 19.000 0.151 0.000 0.814 62 A HN 0.543 nan 8.150 nan 0.000 0.444 63 R N -0.646 119.849 120.500 -0.009 0.000 2.091 63 R HA -0.105 4.234 4.340 -0.002 0.000 0.238 63 R C 1.803 177.915 176.300 -0.315 0.000 1.136 63 R CA 1.575 57.640 56.100 -0.058 0.000 0.959 63 R CB -0.323 29.995 30.300 0.030 0.000 0.856 63 R HN 0.461 nan 8.270 nan 0.000 0.437 64 I N 0.216 120.544 120.570 -0.404 0.000 2.480 64 I HA -0.091 4.078 4.170 -0.002 0.000 0.251 64 I C 1.985 177.894 176.117 -0.347 0.000 1.124 64 I CA 1.236 62.222 61.300 -0.523 0.000 1.444 64 I CB -0.489 37.248 38.000 -0.438 0.000 1.098 64 I HN -0.000 nan 8.210 nan 0.000 0.428 65 K N 0.131 120.323 120.400 -0.346 0.000 2.276 65 K HA 0.196 4.515 4.320 -0.002 0.000 0.198 65 K C 1.349 177.899 176.600 -0.084 0.000 1.052 65 K CA 1.238 57.342 56.287 -0.304 0.000 0.984 65 K CB 0.463 32.575 32.500 -0.646 0.000 0.836 65 K HN 0.307 nan 8.250 nan 0.000 0.490 66 G N -0.431 108.372 108.800 0.005 0.000 3.465 66 G HA2 -0.086 3.872 3.960 -0.002 0.000 0.196 66 G HA3 -0.086 3.872 3.960 -0.002 0.000 0.196 66 G C -0.023 175.026 174.900 0.248 0.000 1.170 66 G CA 0.083 45.292 45.100 0.182 0.000 0.887 66 G HN 0.322 nan 8.290 nan 0.000 0.444 67 M N -0.497 119.246 119.600 0.238 0.000 2.880 67 M HA 0.789 5.267 4.480 -0.002 0.000 0.269 67 M C -0.685 175.801 176.300 0.310 0.000 1.248 67 M CA -0.113 55.339 55.300 0.252 0.000 0.821 67 M CB 1.849 34.626 32.600 0.295 0.000 1.650 67 M HN 1.057 nan 8.290 nan 0.000 0.479 68 S N -0.118 115.739 115.700 0.261 0.000 2.671 68 S HA 0.860 5.329 4.470 -0.002 0.000 0.277 68 S C -1.567 173.127 174.600 0.156 0.000 1.165 68 S CA -0.749 57.609 58.200 0.263 0.000 0.822 68 S CB 1.804 65.184 63.200 0.302 0.000 1.150 68 S HN 1.261 nan 8.310 nan 0.000 0.479 69 C N 1.453 120.826 119.300 0.122 0.000 2.535 69 C HA 0.806 5.265 4.460 -0.002 0.000 0.319 69 C C -0.850 174.238 174.990 0.163 0.000 1.171 69 C CA -0.573 58.517 59.018 0.120 0.000 1.394 69 C CB -0.030 27.763 27.740 0.088 0.000 1.990 69 C HN 0.971 nan 8.230 nan 0.000 0.466 70 I N 6.618 127.289 120.570 0.168 0.000 2.509 70 I HA 0.659 4.828 4.170 -0.002 0.000 0.293 70 I C -1.153 175.121 176.117 0.262 0.000 1.020 70 I CA -0.861 60.548 61.300 0.181 0.000 1.088 70 I CB 1.363 39.395 38.000 0.053 0.000 1.267 70 I HN 0.668 nan 8.210 nan 0.000 0.430 71 I N 6.848 127.616 120.570 0.329 0.000 2.406 71 I HA 0.400 4.569 4.170 -0.002 0.000 0.290 71 I C 0.009 176.351 176.117 0.375 0.000 0.999 71 I CA -0.315 61.201 61.300 0.360 0.000 1.124 71 I CB 2.013 40.258 38.000 0.408 0.000 1.289 71 I HN 0.611 nan 8.210 nan 0.000 0.441 72 T N 0.532 115.277 114.554 0.319 0.000 2.888 72 T HA 0.456 4.805 4.350 -0.002 0.000 0.288 72 T C -0.310 174.532 174.700 0.236 0.000 1.063 72 T CA -0.711 61.561 62.100 0.287 0.000 1.010 72 T CB 2.073 71.135 68.868 0.323 0.000 1.214 72 T HN 0.422 nan 8.240 nan 0.000 0.533 73 T N 0.494 115.186 114.554 0.230 0.000 2.928 73 T HA 0.504 4.853 4.350 -0.002 0.000 0.284 73 T C -0.547 174.320 174.700 0.277 0.000 1.008 73 T CA -0.741 61.542 62.100 0.306 0.000 1.057 73 T CB 0.060 69.141 68.868 0.355 0.000 1.018 73 T HN 0.518 nan 8.240 nan 0.000 0.493 74 F N 3.509 123.589 119.950 0.218 0.000 2.623 74 F HA 0.318 4.844 4.527 -0.002 0.000 0.386 74 F C 1.440 177.231 175.800 -0.015 0.000 1.068 74 F CA 1.800 59.859 58.000 0.098 0.000 1.265 74 F CB -0.287 38.687 39.000 -0.043 0.000 1.026 74 F HN 0.910 nan 8.300 nan 0.000 0.568 75 G N 3.888 112.115 108.800 -0.955 0.000 5.206 75 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.328 75 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.328 75 G C 1.042 175.488 174.900 -0.757 0.000 1.382 75 G CA 1.260 45.508 45.100 -1.420 0.000 0.994 75 G HN 1.592 nan 8.290 nan 0.000 0.800 76 V N -0.082 119.537 119.914 -0.491 0.000 2.427 76 V HA 0.335 4.454 4.120 -0.002 0.000 0.248 76 V C 2.688 178.653 176.094 -0.215 0.000 1.051 76 V CA 2.603 64.688 62.300 -0.358 0.000 1.048 76 V CB -1.260 30.302 31.823 -0.436 0.000 0.666 76 V HN 1.508 nan 8.190 nan 0.000 0.456 77 G N 1.433 110.145 108.800 -0.146 0.000 2.404 77 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.213 77 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.213 77 G C 1.490 176.405 174.900 0.025 0.000 1.189 77 G CA 0.805 45.898 45.100 -0.013 0.000 0.796 77 G HN 0.755 nan 8.290 nan 0.000 0.532 78 E N 0.507 120.726 120.200 0.033 0.000 2.077 78 E HA -0.074 4.275 4.350 -0.002 0.000 0.193 78 E C 2.373 179.026 176.600 0.089 0.000 0.989 78 E CA 0.767 57.273 56.400 0.177 0.000 0.800 78 E CB -0.515 29.267 29.700 0.137 0.000 0.746 78 E HN 0.413 nan 8.360 nan 0.000 0.452 79 L N 1.223 122.390 121.223 -0.092 0.000 2.141 79 L HA -0.091 4.248 4.340 -0.002 0.000 0.209 79 L C 2.532 179.380 176.870 -0.037 0.000 1.094 79 L CA 0.979 55.774 54.840 -0.075 0.000 0.763 79 L CB -0.304 41.652 42.059 -0.172 0.000 0.908 79 L HN 0.161 nan 8.230 nan 0.000 0.437 80 S N 0.079 115.749 115.700 -0.050 0.000 2.419 80 S HA -0.108 4.361 4.470 -0.002 0.000 0.233 80 S C 2.034 176.602 174.600 -0.054 0.000 1.016 80 S CA 1.138 59.314 58.200 -0.041 0.000 0.974 80 S CB -0.111 63.065 63.200 -0.040 0.000 0.786 80 S HN 0.502 nan 8.310 nan 0.000 0.492 81 A N 0.871 123.660 122.820 -0.051 0.000 2.169 81 A HA 0.254 4.573 4.320 -0.002 0.000 0.212 81 A C 1.858 179.388 177.584 -0.090 0.000 1.153 81 A CA 0.299 52.264 52.037 -0.120 0.000 0.756 81 A CB -0.408 18.464 19.000 -0.214 0.000 0.813 81 A HN 0.432 nan 8.150 nan 0.000 0.471 82 L N -0.304 120.914 121.223 -0.009 0.000 2.131 82 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 82 L C 2.415 179.306 176.870 0.034 0.000 1.092 82 L CA 1.689 56.545 54.840 0.028 0.000 0.759 82 L CB -0.602 41.491 42.059 0.057 0.000 0.903 82 L HN 0.499 nan 8.230 nan 0.000 0.435 83 N N 0.583 119.326 118.700 0.072 0.000 2.244 83 N HA -0.121 4.618 4.740 -0.002 0.000 0.183 83 N C 1.798 177.425 175.510 0.196 0.000 1.016 83 N CA 1.366 54.548 53.050 0.220 0.000 0.866 83 N CB -0.103 38.552 38.487 0.281 0.000 0.980 83 N HN 0.213 nan 8.380 nan 0.000 0.430 84 G N 0.823 109.623 108.800 0.001 0.000 2.404 84 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.215 84 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.215 84 G C 1.403 176.293 174.900 -0.016 0.000 1.174 84 G CA 0.685 45.798 45.100 0.021 0.000 0.780 84 G HN 0.255 nan 8.290 nan 0.000 0.537 85 I N 2.043 122.574 120.570 -0.066 0.000 2.208 85 I HA -0.169 4.000 4.170 -0.002 0.000 0.245 85 I C 3.256 179.294 176.117 -0.132 0.000 1.097 85 I CA 1.322 62.589 61.300 -0.055 0.000 1.363 85 I CB -1.387 36.618 38.000 0.008 0.000 1.051 85 I HN 0.263 nan 8.210 nan 0.000 0.413 86 A N 1.057 123.732 122.820 -0.242 0.000 1.902 86 A HA -0.088 4.231 4.320 -0.002 0.000 0.217 86 A C 2.523 179.509 177.584 -0.997 0.000 1.181 86 A CA 1.832 53.554 52.037 -0.525 0.000 0.623 86 A CB -1.318 17.361 19.000 -0.535 0.000 0.818 86 A HN 0.436 nan 8.150 nan 0.000 0.443 87 G N -0.862 107.221 108.800 -1.194 0.000 2.422 87 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.218 87 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.218 87 G C 1.770 176.405 174.900 -0.442 0.000 1.146 87 G CA 1.270 45.645 45.100 -1.208 0.000 0.769 87 G HN 0.491 nan 8.290 nan 0.000 0.547 88 S N -0.523 115.035 115.700 -0.237 0.000 2.383 88 S HA -0.092 4.377 4.470 -0.002 0.000 0.227 88 S C 1.904 176.446 174.600 -0.098 0.000 1.026 88 S CA 0.914 59.058 58.200 -0.093 0.000 0.981 88 S CB -0.385 62.806 63.200 -0.014 0.000 0.818 88 S HN 0.526 nan 8.310 nan 0.000 0.472 89 Y N 2.363 122.525 120.300 -0.230 0.000 2.145 89 Y HA -0.161 4.388 4.550 -0.002 0.000 0.286 89 Y C 2.479 178.256 175.900 -0.205 0.000 1.145 89 Y CA 1.235 59.208 58.100 -0.212 0.000 1.148 89 Y CB -0.684 37.650 38.460 -0.211 0.000 0.981 89 Y HN 0.227 nan 8.280 nan 0.000 0.507 90 A N 0.151 122.934 122.820 -0.061 0.000 1.908 90 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 90 A C 1.865 179.506 177.584 0.096 0.000 1.181 90 A CA 2.035 54.084 52.037 0.021 0.000 0.627 90 A CB -0.530 18.480 19.000 0.017 0.000 0.818 90 A HN 0.633 nan 8.150 nan 0.000 0.445 91 E N -1.118 119.107 120.200 0.041 0.000 2.476 91 E HA 0.081 4.430 4.350 -0.002 0.000 0.196 91 E C -0.897 175.807 176.600 0.174 0.000 1.029 91 E CA -0.160 56.306 56.400 0.110 0.000 0.896 91 E CB -0.126 29.587 29.700 0.023 0.000 1.012 91 E HN 0.746 nan 8.360 nan 0.000 0.475 92 H N -0.461 118.528 119.070 -0.135 0.000 2.827 92 H HA -0.106 4.449 4.556 -0.002 0.000 0.330 92 H C -0.803 174.423 175.328 -0.170 0.000 1.236 92 H CA -0.001 55.946 56.048 -0.169 0.000 1.165 92 H CB -1.802 27.883 29.762 -0.128 0.000 1.532 92 H HN -0.058 nan 8.280 nan 0.000 0.434 93 V N 0.293 120.183 119.914 -0.040 0.000 2.448 93 V HA 0.391 4.510 4.120 -0.002 0.000 0.295 93 V C 1.084 177.170 176.094 -0.013 0.000 1.025 93 V CA -0.115 62.176 62.300 -0.015 0.000 0.859 93 V CB 2.023 33.867 31.823 0.035 0.000 0.988 93 V HN 0.566 nan 8.190 nan 0.000 0.431 94 G N 3.951 112.750 108.800 -0.001 0.000 2.621 94 G HA2 0.447 4.406 3.960 -0.002 0.000 0.306 94 G HA3 0.447 4.406 3.960 -0.002 0.000 0.306 94 G C -0.484 174.471 174.900 0.091 0.000 0.893 94 G CA -0.036 45.086 45.100 0.037 0.000 1.486 94 G HN 0.522 nan 8.290 nan 0.000 0.477 95 V N 4.172 124.139 119.914 0.088 0.000 2.409 95 V HA 0.289 4.408 4.120 -0.002 0.000 0.291 95 V C -0.142 176.025 176.094 0.122 0.000 1.020 95 V CA -0.946 61.417 62.300 0.104 0.000 0.848 95 V CB 1.613 33.483 31.823 0.077 0.000 0.990 95 V HN 0.600 nan 8.190 nan 0.000 0.430 96 L N 5.286 126.586 121.223 0.127 0.000 2.260 96 L HA 0.417 4.756 4.340 -0.002 0.000 0.289 96 L C -0.013 176.954 176.870 0.162 0.000 1.057 96 L CA 0.298 55.214 54.840 0.127 0.000 0.811 96 L CB 0.314 42.429 42.059 0.093 0.000 1.184 96 L HN 0.743 nan 8.230 nan 0.000 0.429 97 H N 4.933 124.023 119.070 0.034 0.000 2.690 97 H HA 0.440 4.996 4.556 -0.002 0.000 0.289 97 H C -1.173 174.083 175.328 -0.119 0.000 1.089 97 H CA -0.937 55.111 56.048 0.001 0.000 1.299 97 H CB 0.908 30.700 29.762 0.051 0.000 1.405 97 H HN 0.491 nan 8.280 nan 0.000 0.463 98 V N 6.678 126.618 119.914 0.042 0.000 2.439 98 V HA 0.146 4.265 4.120 -0.002 0.000 0.282 98 V C -0.122 175.871 176.094 -0.169 0.000 1.039 98 V CA -0.616 61.603 62.300 -0.135 0.000 0.913 98 V CB 1.426 33.228 31.823 -0.034 0.000 0.983 98 V HN 0.485 nan 8.190 nan 0.000 0.460 99 V N 3.740 123.450 119.914 -0.341 0.000 2.448 99 V HA 0.591 4.710 4.120 -0.002 0.000 0.295 99 V C 0.740 176.810 176.094 -0.039 0.000 1.025 99 V CA -0.579 61.605 62.300 -0.194 0.000 0.859 99 V CB 1.701 33.336 31.823 -0.313 0.000 0.988 99 V HN 0.950 nan 8.190 nan 0.000 0.431 100 G N 3.674 112.528 108.800 0.089 0.000 2.358 100 G HA2 0.508 4.467 3.960 -0.002 0.000 0.273 100 G HA3 0.508 4.467 3.960 -0.002 0.000 0.273 100 G C -0.224 174.776 174.900 0.168 0.000 1.215 100 G CA 0.004 45.185 45.100 0.136 0.000 0.910 100 G HN 0.981 nan 8.290 nan 0.000 0.467 101 V N 0.901 120.832 119.914 0.029 0.000 3.019 101 V HA 0.795 4.914 4.120 -0.002 0.000 0.317 101 V C -2.589 173.239 176.094 -0.443 0.000 1.094 101 V CA -2.999 59.182 62.300 -0.197 0.000 1.000 101 V CB 2.141 33.923 31.823 -0.068 0.000 1.060 101 V HN 0.474 nan 8.190 nan 0.000 0.443 102 P HA 0.143 nan 4.420 nan 0.000 0.268 102 P C 0.061 177.162 177.300 -0.331 0.000 1.208 102 P CA 0.306 63.008 63.100 -0.663 0.000 0.777 102 P CB 0.257 31.492 31.700 -0.775 0.000 0.875 103 S N 2.464 118.068 115.700 -0.159 0.000 2.569 103 S HA 0.016 4.485 4.470 -0.002 0.000 0.274 103 S C 1.507 175.986 174.600 -0.202 0.000 1.353 103 S CA -0.370 57.756 58.200 -0.124 0.000 1.023 103 S CB -0.125 63.042 63.200 -0.055 0.000 0.876 103 S HN 0.216 nan 8.310 nan 0.000 0.540 104 I N 2.241 122.719 120.570 -0.154 0.000 2.194 104 I HA -0.201 3.968 4.170 -0.002 0.000 0.246 104 I C 2.885 178.898 176.117 -0.175 0.000 1.093 104 I CA 2.136 63.339 61.300 -0.162 0.000 1.355 104 I CB -2.295 35.642 38.000 -0.106 0.000 1.046 104 I HN 0.973 nan 8.210 nan 0.000 0.413 105 S N 1.336 116.957 115.700 -0.132 0.000 2.383 105 S HA -0.075 4.394 4.470 -0.002 0.000 0.227 105 S C 2.237 176.749 174.600 -0.147 0.000 1.026 105 S CA 0.953 59.086 58.200 -0.113 0.000 0.981 105 S CB -0.604 62.555 63.200 -0.069 0.000 0.818 105 S HN 0.406 nan 8.310 nan 0.000 0.472 106 A N 1.559 124.269 122.820 -0.183 0.000 1.930 106 A HA -0.068 4.251 4.320 -0.002 0.000 0.217 106 A C 2.361 179.672 177.584 -0.455 0.000 1.175 106 A CA 1.365 53.271 52.037 -0.218 0.000 0.627 106 A CB -0.719 18.182 19.000 -0.165 0.000 0.815 106 A HN 0.640 nan 8.150 nan 0.000 0.443 107 Q N -0.662 118.739 119.800 -0.666 0.000 2.046 107 Q HA -0.088 4.251 4.340 -0.002 0.000 0.200 107 Q C 2.493 178.209 176.000 -0.473 0.000 0.975 107 Q CA 1.263 56.465 55.803 -1.002 0.000 0.836 107 Q CB -0.385 27.888 28.738 -0.775 0.000 0.896 107 Q HN 0.672 nan 8.270 nan 0.000 0.428 108 A N 1.559 124.213 122.820 -0.276 0.000 1.883 108 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 108 A C 1.872 179.403 177.584 -0.089 0.000 1.186 108 A CA 1.744 53.697 52.037 -0.141 0.000 0.624 108 A CB -0.342 18.593 19.000 -0.108 0.000 0.822 108 A HN 0.150 nan 8.150 nan 0.000 0.444 109 K N -0.597 119.749 120.400 -0.091 0.000 2.525 109 K HA 0.045 4.364 4.320 -0.002 0.000 0.192 109 K C -0.073 176.536 176.600 0.016 0.000 1.029 109 K CA 0.315 56.582 56.287 -0.032 0.000 1.029 109 K CB -0.030 32.454 32.500 -0.027 0.000 0.814 109 K HN 0.568 nan 8.250 nan 0.000 0.503 110 Q N 0.834 120.647 119.800 0.022 0.000 2.423 110 Q HA -0.210 4.129 4.340 -0.002 0.000 0.332 110 Q C -0.927 175.218 176.000 0.242 0.000 1.355 110 Q CA 0.185 56.123 55.803 0.224 0.000 0.947 110 Q CB -1.791 27.065 28.738 0.197 0.000 1.189 110 Q HN 0.387 nan 8.270 nan 0.000 0.418 111 L N 0.425 121.772 121.223 0.206 0.000 2.490 111 L HA 0.019 4.358 4.340 -0.002 0.000 0.274 111 L C 1.018 178.031 176.870 0.238 0.000 1.201 111 L CA 0.059 55.009 54.840 0.185 0.000 0.869 111 L CB 0.174 42.310 42.059 0.128 0.000 1.123 111 L HN 0.357 nan 8.230 nan 0.000 0.484 112 L N 5.401 126.713 121.223 0.147 0.000 2.384 112 L HA 0.227 4.566 4.340 -0.002 0.000 0.258 112 L C -0.084 176.864 176.870 0.131 0.000 1.266 112 L CA -0.119 54.789 54.840 0.114 0.000 1.162 112 L CB -0.287 41.822 42.059 0.083 0.000 1.375 112 L HN 0.488 nan 8.230 nan 0.000 0.420 113 L N 2.797 124.112 121.223 0.155 0.000 2.399 113 L HA 0.282 4.621 4.340 -0.002 0.000 0.266 113 L C 0.627 177.577 176.870 0.133 0.000 1.114 113 L CA -0.988 53.946 54.840 0.157 0.000 0.804 113 L CB 0.679 42.840 42.059 0.170 0.000 1.146 113 L HN 0.477 nan 8.230 nan 0.000 0.451 114 H N 1.303 120.447 119.070 0.123 0.000 2.998 114 H HA -0.085 4.470 4.556 -0.001 0.000 0.353 114 H C -0.039 175.407 175.328 0.196 0.000 1.099 114 H CA 0.175 56.256 56.048 0.055 0.000 1.393 114 H CB 0.107 29.770 29.762 -0.165 0.000 1.343 114 H HN 0.729 nan 8.280 nan 0.000 0.609 115 H N -1.706 117.553 119.070 0.316 0.000 3.237 115 H HA -0.185 4.369 4.556 -0.002 0.000 0.231 115 H C 0.407 175.923 175.328 0.313 0.000 1.148 115 H CA 1.076 57.293 56.048 0.282 0.000 1.155 115 H CB -2.482 27.525 29.762 0.408 0.000 1.210 115 H HN 0.955 nan 8.280 nan 0.000 0.317 116 T N -2.608 112.173 114.554 0.378 0.000 2.948 116 T HA 0.635 4.984 4.350 -0.002 0.000 0.285 116 T C 1.599 176.419 174.700 0.200 0.000 1.019 116 T CA -0.830 61.451 62.100 0.302 0.000 1.013 116 T CB 1.542 70.432 68.868 0.036 0.000 1.117 116 T HN 0.121 nan 8.240 nan 0.000 0.533 117 L N 0.764 122.059 121.223 0.120 0.000 2.610 117 L HA 0.270 4.609 4.340 -0.002 0.000 0.232 117 L C 2.078 178.966 176.870 0.030 0.000 1.149 117 L CA 0.533 55.417 54.840 0.074 0.000 0.872 117 L CB -1.007 41.061 42.059 0.015 0.000 0.992 117 L HN 1.210 nan 8.230 nan 0.000 0.447 118 G N 1.369 110.177 108.800 0.014 0.000 2.159 118 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.256 118 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.256 118 G C 0.496 175.390 174.900 -0.010 0.000 0.977 118 G CA 0.601 45.709 45.100 0.013 0.000 0.652 118 G HN 0.613 nan 8.290 nan 0.000 0.531 119 N N -0.260 118.411 118.700 -0.047 0.000 2.171 119 N HA 0.408 5.147 4.740 -0.002 0.000 0.212 119 N C 1.553 177.029 175.510 -0.056 0.000 1.184 119 N CA 0.732 53.756 53.050 -0.043 0.000 0.888 119 N CB -0.003 38.456 38.487 -0.048 0.000 1.038 119 N HN 1.532 nan 8.380 nan 0.000 0.517 120 G N 0.311 109.048 108.800 -0.105 0.000 2.148 120 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.254 120 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.254 120 G C -0.628 174.219 174.900 -0.088 0.000 0.981 120 G CA 0.340 45.399 45.100 -0.068 0.000 0.670 120 G HN 0.607 nan 8.290 nan 0.000 0.528 121 D N -0.358 119.918 120.400 -0.206 0.000 2.380 121 D HA 0.517 5.156 4.640 -0.002 0.000 0.230 121 D C 0.855 177.019 176.300 -0.226 0.000 1.154 121 D CA -0.901 53.017 54.000 -0.136 0.000 0.859 121 D CB -0.201 40.511 40.800 -0.147 0.000 1.045 121 D HN 0.094 nan 8.370 nan 0.000 0.495 122 F N 1.213 121.174 119.950 0.017 0.000 2.765 122 F HA 0.049 4.575 4.527 -0.002 0.000 0.302 122 F C 2.367 178.247 175.800 0.133 0.000 1.111 122 F CA 0.277 58.349 58.000 0.120 0.000 1.359 122 F CB 0.359 39.354 39.000 -0.007 0.000 1.097 122 F HN 0.382 nan 8.300 nan 0.000 0.577 123 T N -4.442 110.186 114.554 0.123 0.000 3.044 123 T HA 0.011 4.360 4.350 -0.002 0.000 0.250 123 T C 1.945 176.595 174.700 -0.083 0.000 1.081 123 T CA 0.697 62.845 62.100 0.080 0.000 1.040 123 T CB -0.394 68.492 68.868 0.030 0.000 0.962 123 T HN 0.105 nan 8.240 nan 0.000 0.506 124 V N 0.914 120.643 119.914 -0.308 0.000 2.332 124 V HA -0.065 4.054 4.120 -0.002 0.000 0.248 124 V C 2.011 177.878 176.094 -0.377 0.000 1.055 124 V CA 1.835 63.868 62.300 -0.444 0.000 1.038 124 V CB -0.837 30.610 31.823 -0.627 0.000 0.651 124 V HN 0.526 nan 8.190 nan 0.000 0.450 125 F N 0.033 119.943 119.950 -0.067 0.000 2.206 125 F HA 0.014 4.540 4.527 -0.001 0.000 0.298 125 F C 2.369 178.108 175.800 -0.103 0.000 1.090 125 F CA 1.549 59.488 58.000 -0.101 0.000 1.323 125 F CB -1.431 37.451 39.000 -0.196 0.000 1.028 125 F HN 0.369 nan 8.300 nan 0.000 0.492 126 H N 0.814 119.839 119.070 -0.075 0.000 2.319 126 H HA -0.139 4.416 4.556 -0.002 0.000 0.299 126 H C 2.394 177.514 175.328 -0.348 0.000 1.092 126 H CA 1.619 57.437 56.048 -0.384 0.000 1.302 126 H CB 0.066 29.764 29.762 -0.106 0.000 1.373 126 H HN 0.131 nan 8.280 nan 0.000 0.497 127 R N -0.205 120.145 120.500 -0.250 0.000 2.105 127 R HA -0.144 4.195 4.340 -0.002 0.000 0.239 127 R C 2.657 178.844 176.300 -0.188 0.000 1.135 127 R CA 1.828 57.763 56.100 -0.276 0.000 0.967 127 R CB -0.092 30.080 30.300 -0.213 0.000 0.861 127 R HN 0.441 nan 8.270 nan 0.000 0.442 128 M N -0.484 119.043 119.600 -0.122 0.000 2.099 128 M HA -0.124 4.355 4.480 -0.002 0.000 0.262 128 M C 2.253 178.499 176.300 -0.091 0.000 1.067 128 M CA 1.467 56.726 55.300 -0.070 0.000 1.124 128 M CB -0.080 32.529 32.600 0.015 0.000 1.353 128 M HN 0.023 nan 8.290 nan 0.000 0.410 129 S N 0.401 116.020 115.700 -0.135 0.000 2.423 129 S HA -0.030 4.439 4.470 -0.002 0.000 0.231 129 S C 1.963 176.476 174.600 -0.146 0.000 1.014 129 S CA 1.047 59.165 58.200 -0.136 0.000 0.965 129 S CB -0.286 62.766 63.200 -0.247 0.000 0.785 129 S HN 0.529 nan 8.310 nan 0.000 0.495 130 A N 2.302 125.010 122.820 -0.187 0.000 2.070 130 A HA -0.110 4.209 4.320 -0.002 0.000 0.220 130 A C 1.810 179.312 177.584 -0.137 0.000 1.159 130 A CA 1.148 53.103 52.037 -0.137 0.000 0.656 130 A CB -0.469 18.424 19.000 -0.177 0.000 0.800 130 A HN 0.488 nan 8.150 nan 0.000 0.453 131 N N 0.081 118.688 118.700 -0.155 0.000 2.381 131 N HA -0.066 4.673 4.740 -0.002 0.000 0.182 131 N C 1.131 176.449 175.510 -0.320 0.000 1.025 131 N CA 1.636 54.574 53.050 -0.188 0.000 0.888 131 N CB -0.091 38.312 38.487 -0.141 0.000 0.965 131 N HN 0.818 nan 8.380 nan 0.000 0.438 132 I N -3.158 117.228 120.570 -0.307 0.000 3.658 132 I HA 0.353 4.522 4.170 -0.002 0.000 0.328 132 I C -0.596 175.367 176.117 -0.258 0.000 1.567 132 I CA -0.394 60.623 61.300 -0.471 0.000 1.078 132 I CB 0.477 38.317 38.000 -0.267 0.000 1.267 132 I HN -0.287 nan 8.210 nan 0.000 0.495 133 S N 0.807 116.429 115.700 -0.129 0.000 2.542 133 S HA 0.291 4.760 4.470 -0.002 0.000 0.293 133 S C 0.586 175.302 174.600 0.192 0.000 1.089 133 S CA -0.439 57.835 58.200 0.123 0.000 0.961 133 S CB 2.747 66.027 63.200 0.134 0.000 1.062 133 S HN 0.328 nan 8.310 nan 0.000 0.483 134 E N 1.721 122.077 120.200 0.261 0.000 2.077 134 E HA -0.043 4.306 4.350 -0.002 0.000 0.193 134 E C 0.672 177.352 176.600 0.134 0.000 0.989 134 E CA 1.456 57.975 56.400 0.200 0.000 0.800 134 E CB 0.216 29.991 29.700 0.126 0.000 0.746 134 E HN 0.576 nan 8.360 nan 0.000 0.452 135 T N -1.863 112.770 114.554 0.133 0.000 2.792 135 T HA 0.534 4.883 4.350 -0.002 0.000 0.303 135 T C -1.462 173.333 174.700 0.158 0.000 1.310 135 T CA -0.174 61.998 62.100 0.121 0.000 1.007 135 T CB 1.254 70.184 68.868 0.105 0.000 1.335 135 T HN 0.183 nan 8.240 nan 0.000 0.504 136 T N -0.449 114.211 114.554 0.176 0.000 2.896 136 T HA 0.878 5.227 4.350 -0.002 0.000 0.297 136 T C -1.127 173.696 174.700 0.205 0.000 1.108 136 T CA -0.580 61.674 62.100 0.258 0.000 1.004 136 T CB 1.625 70.723 68.868 0.384 0.000 1.159 136 T HN 1.097 nan 8.240 nan 0.000 0.499 137 A N 1.975 124.892 122.820 0.161 0.000 2.455 137 A HA 0.795 5.114 4.320 -0.002 0.000 0.300 137 A C -0.936 176.636 177.584 -0.021 0.000 1.040 137 A CA -0.882 51.200 52.037 0.075 0.000 0.697 137 A CB 1.844 20.870 19.000 0.043 0.000 1.265 137 A HN 0.999 nan 8.150 nan 0.000 0.407 138 M N 4.126 123.707 119.600 -0.033 0.000 2.046 138 M HA 0.483 4.962 4.480 -0.002 0.000 0.309 138 M C -1.331 174.956 176.300 -0.023 0.000 0.935 138 M CA -0.910 54.345 55.300 -0.075 0.000 0.915 138 M CB 0.352 32.900 32.600 -0.086 0.000 1.474 138 M HN 0.512 nan 8.290 nan 0.000 0.415 139 I N 4.641 125.186 120.570 -0.042 0.000 2.618 139 I HA 0.178 4.347 4.170 -0.002 0.000 0.284 139 I C 1.137 177.231 176.117 -0.039 0.000 1.146 139 I CA 0.499 61.776 61.300 -0.038 0.000 1.425 139 I CB 0.129 38.098 38.000 -0.052 0.000 1.383 139 I HN 0.915 nan 8.210 nan 0.000 0.562 140 T N -0.143 114.391 114.554 -0.033 0.000 2.993 140 T HA 0.159 4.508 4.350 -0.002 0.000 0.260 140 T C 0.119 174.795 174.700 -0.041 0.000 0.939 140 T CA -0.251 61.827 62.100 -0.038 0.000 0.886 140 T CB 0.375 69.227 68.868 -0.026 0.000 1.209 140 T HN 0.450 nan 8.240 nan 0.000 0.518 141 D N 0.233 120.609 120.400 -0.039 0.000 2.788 141 D HA 0.407 5.046 4.640 -0.002 0.000 0.247 141 D C 0.662 176.931 176.300 -0.051 0.000 1.236 141 D CA -0.864 53.112 54.000 -0.041 0.000 0.898 141 D CB 1.577 42.357 40.800 -0.033 0.000 1.401 141 D HN -0.060 nan 8.370 nan 0.000 0.549 142 I N 3.983 124.521 120.570 -0.055 0.000 2.423 142 I HA -0.116 4.053 4.170 -0.002 0.000 0.254 142 I C 1.878 177.948 176.117 -0.079 0.000 1.151 142 I CA 1.822 63.081 61.300 -0.069 0.000 1.421 142 I CB -0.148 37.816 38.000 -0.060 0.000 1.079 142 I HN 0.567 nan 8.210 nan 0.000 0.431 143 A N -0.800 121.983 122.820 -0.062 0.000 1.930 143 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 143 A C 2.252 179.797 177.584 -0.065 0.000 1.175 143 A CA 2.218 54.219 52.037 -0.059 0.000 0.627 143 A CB -1.173 17.802 19.000 -0.041 0.000 0.815 143 A HN 0.543 nan 8.150 nan 0.000 0.443 144 T N -3.999 110.520 114.554 -0.059 0.000 3.054 144 T HA 0.534 4.883 4.350 -0.002 0.000 0.255 144 T C 1.641 176.300 174.700 -0.068 0.000 1.035 144 T CA 0.847 62.915 62.100 -0.053 0.000 0.941 144 T CB 0.236 69.086 68.868 -0.030 0.000 1.026 144 T HN 0.443 nan 8.240 nan 0.000 0.533 145 A N 3.170 125.934 122.820 -0.093 0.000 1.883 145 A HA 0.068 4.387 4.320 -0.002 0.000 0.217 145 A C 0.164 177.659 177.584 -0.148 0.000 1.186 145 A CA 1.354 53.327 52.037 -0.107 0.000 0.624 145 A CB -1.648 17.281 19.000 -0.118 0.000 0.822 145 A HN 0.463 nan 8.150 nan 0.000 0.444 146 P HA -0.140 nan 4.420 nan 0.000 0.215 146 P C 1.730 178.989 177.300 -0.069 0.000 1.153 146 P CA 2.012 64.873 63.100 -0.400 0.000 0.853 146 P CB -0.162 31.153 31.700 -0.643 0.000 0.788 147 A N -0.115 122.676 122.820 -0.049 0.000 1.933 147 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 147 A C 2.217 179.817 177.584 0.027 0.000 1.175 147 A CA 1.535 53.578 52.037 0.011 0.000 0.628 147 A CB -1.045 17.956 19.000 0.000 0.000 0.814 147 A HN 0.082 nan 8.150 nan 0.000 0.444 148 E N -0.091 120.114 120.200 0.007 0.000 2.072 148 E HA -0.109 4.240 4.350 -0.002 0.000 0.191 148 E C 2.006 178.626 176.600 0.034 0.000 0.985 148 E CA 0.892 57.303 56.400 0.018 0.000 0.801 148 E CB -0.352 29.349 29.700 0.002 0.000 0.750 148 E HN 0.729 nan 8.360 nan 0.000 0.452 149 I N 1.624 122.220 120.570 0.044 0.000 2.163 149 I HA -0.289 3.880 4.170 -0.002 0.000 0.243 149 I C 1.868 178.038 176.117 0.089 0.000 1.085 149 I CA 1.292 62.637 61.300 0.074 0.000 1.347 149 I CB -0.265 37.824 38.000 0.148 0.000 1.044 149 I HN -0.030 nan 8.210 nan 0.000 0.408 150 D N 0.346 120.817 120.400 0.119 0.000 2.117 150 D HA -0.202 4.437 4.640 -0.002 0.000 0.197 150 D C 2.176 178.519 176.300 0.072 0.000 0.987 150 D CA 1.052 55.109 54.000 0.096 0.000 0.829 150 D CB -0.336 40.529 40.800 0.109 0.000 0.961 150 D HN 0.239 nan 8.370 nan 0.000 0.460 151 R N 0.215 120.755 120.500 0.067 0.000 2.081 151 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 151 R C 2.114 178.456 176.300 0.071 0.000 1.131 151 R CA 1.434 57.573 56.100 0.066 0.000 0.960 151 R CB -0.466 29.869 30.300 0.058 0.000 0.856 151 R HN 0.178 nan 8.270 nan 0.000 0.436 152 C N 0.280 119.620 119.300 0.066 0.000 2.429 152 C HA -0.031 4.428 4.460 -0.002 0.000 0.277 152 C C 2.571 177.608 174.990 0.078 0.000 1.262 152 C CA 0.492 59.552 59.018 0.070 0.000 1.733 152 C CB -0.752 27.020 27.740 0.053 0.000 2.010 152 C HN 0.530 nan 8.230 nan 0.000 0.483 153 I N 0.565 121.175 120.570 0.067 0.000 2.179 153 I HA -0.214 3.955 4.170 -0.002 0.000 0.242 153 I C 2.854 179.033 176.117 0.104 0.000 1.088 153 I CA 1.569 62.911 61.300 0.071 0.000 1.357 153 I CB -0.583 37.438 38.000 0.035 0.000 1.051 153 I HN 0.349 nan 8.210 nan 0.000 0.409 154 R N 0.681 121.239 120.500 0.097 0.000 2.073 154 R HA -0.175 4.164 4.340 -0.002 0.000 0.234 154 R C 2.236 178.625 176.300 0.149 0.000 1.134 154 R CA 2.265 58.440 56.100 0.125 0.000 0.952 154 R CB -0.441 29.919 30.300 0.100 0.000 0.850 154 R HN 0.230 nan 8.270 nan 0.000 0.433 155 T N 0.370 114.995 114.554 0.117 0.000 2.684 155 T HA -0.130 4.219 4.350 -0.002 0.000 0.267 155 T C 1.745 176.511 174.700 0.111 0.000 1.036 155 T CA 1.985 64.150 62.100 0.108 0.000 1.148 155 T CB -0.471 68.454 68.868 0.095 0.000 0.863 155 T HN 0.427 nan 8.240 nan 0.000 0.436 156 T N 0.927 115.554 114.554 0.122 0.000 2.635 156 T HA -0.176 4.173 4.350 -0.002 0.000 0.267 156 T C 1.628 176.405 174.700 0.128 0.000 1.040 156 T CA 1.659 63.830 62.100 0.120 0.000 1.156 156 T CB -0.553 68.394 68.868 0.133 0.000 0.863 156 T HN 0.463 nan 8.240 nan 0.000 0.430 157 Y N 1.927 122.259 120.300 0.053 0.000 2.184 157 Y HA -0.090 4.459 4.550 -0.002 0.000 0.290 157 Y C 2.476 178.409 175.900 0.056 0.000 1.129 157 Y CA 1.119 59.248 58.100 0.048 0.000 1.144 157 Y CB -0.424 38.063 38.460 0.047 0.000 0.995 157 Y HN 0.107 nan 8.280 nan 0.000 0.513 158 V N -2.214 117.753 119.914 0.088 0.000 2.719 158 V HA -0.097 4.021 4.120 -0.002 0.000 0.252 158 V C 1.929 178.037 176.094 0.023 0.000 1.065 158 V CA 2.125 64.443 62.300 0.030 0.000 1.086 158 V CB -1.407 30.494 31.823 0.131 0.000 0.700 158 V HN 0.566 nan 8.190 nan 0.000 0.467 159 T N -4.280 110.299 114.554 0.042 0.000 3.057 159 T HA 0.044 4.393 4.350 -0.002 0.000 0.254 159 T C 1.029 175.768 174.700 0.066 0.000 1.094 159 T CA 0.457 62.602 62.100 0.075 0.000 1.088 159 T CB -0.266 68.629 68.868 0.045 0.000 0.934 159 T HN 0.454 nan 8.240 nan 0.000 0.497 160 Q N 1.269 121.037 119.800 -0.054 0.000 2.451 160 Q HA -0.125 4.214 4.340 -0.002 0.000 0.305 160 Q C -0.780 175.145 176.000 -0.126 0.000 1.345 160 Q CA 0.772 56.494 55.803 -0.134 0.000 0.854 160 Q CB -0.979 27.563 28.738 -0.328 0.000 1.162 160 Q HN 0.626 nan 8.270 nan 0.000 0.440 161 R N -0.996 119.450 120.500 -0.090 0.000 2.808 161 R HA 0.605 4.944 4.340 -0.002 0.000 0.272 161 R C -2.571 173.743 176.300 0.023 0.000 0.995 161 R CA -2.352 53.675 56.100 -0.122 0.000 0.917 161 R CB 0.568 30.736 30.300 -0.220 0.000 1.217 161 R HN -0.145 nan 8.270 nan 0.000 0.471 162 P HA 0.150 nan 4.420 nan 0.000 0.269 162 P C -0.582 176.820 177.300 0.170 0.000 1.209 162 P CA -0.203 62.978 63.100 0.137 0.000 0.776 162 P CB 0.613 32.406 31.700 0.155 0.000 0.876 163 V N 2.930 122.948 119.914 0.172 0.000 2.789 163 V HA 0.335 4.454 4.120 -0.002 0.000 0.311 163 V C -1.029 175.196 176.094 0.218 0.000 1.073 163 V CA -0.653 61.756 62.300 0.181 0.000 0.921 163 V CB 1.927 33.831 31.823 0.135 0.000 1.009 163 V HN 0.398 nan 8.190 nan 0.000 0.426 164 Y N 4.877 125.224 120.300 0.078 0.000 2.331 164 Y HA 0.753 5.302 4.550 -0.002 0.000 0.338 164 Y C -0.839 175.044 175.900 -0.029 0.000 0.992 164 Y CA -0.784 57.331 58.100 0.024 0.000 1.121 164 Y CB 1.645 40.126 38.460 0.036 0.000 1.184 164 Y HN 0.564 nan 8.280 nan 0.000 0.469 165 L N 6.780 127.764 121.223 -0.397 0.000 2.415 165 L HA 0.691 5.030 4.340 -0.002 0.000 0.268 165 L C -0.515 176.086 176.870 -0.449 0.000 0.984 165 L CA -0.271 54.398 54.840 -0.284 0.000 0.853 165 L CB 1.234 43.209 42.059 -0.140 0.000 1.215 165 L HN 0.753 nan 8.230 nan 0.000 0.419 166 G N 5.652 114.242 108.800 -0.351 0.000 2.325 166 G HA2 0.561 4.520 3.960 -0.002 0.000 0.298 166 G HA3 0.561 4.520 3.960 -0.002 0.000 0.298 166 G C -1.011 173.811 174.900 -0.130 0.000 1.134 166 G CA -0.446 44.508 45.100 -0.243 0.000 0.876 166 G HN 0.567 nan 8.290 nan 0.000 0.452 167 L N 4.272 125.436 121.223 -0.099 0.000 2.345 167 L HA 0.289 4.628 4.340 -0.002 0.000 0.274 167 L C -2.336 174.509 176.870 -0.042 0.000 0.999 167 L CA -1.961 52.840 54.840 -0.065 0.000 0.849 167 L CB 2.717 44.740 42.059 -0.060 0.000 1.220 167 L HN 0.315 nan 8.230 nan 0.000 0.422 168 P HA 0.015 nan 4.420 nan 0.000 0.265 168 P C 0.519 177.806 177.300 -0.021 0.000 1.193 168 P CA 0.082 63.143 63.100 -0.064 0.000 0.765 168 P CB 1.171 32.819 31.700 -0.087 0.000 0.823 169 A N 4.721 127.550 122.820 0.016 0.000 1.917 169 A HA -0.260 4.059 4.320 -0.002 0.000 0.219 169 A C 1.918 179.519 177.584 0.029 0.000 1.182 169 A CA 2.131 54.206 52.037 0.063 0.000 0.633 169 A CB -1.333 17.753 19.000 0.143 0.000 0.819 169 A HN 0.726 nan 8.150 nan 0.000 0.448 170 N N 0.546 119.249 118.700 0.005 0.000 2.244 170 N HA -0.109 4.630 4.740 -0.002 0.000 0.183 170 N C 1.597 177.100 175.510 -0.012 0.000 1.016 170 N CA 1.626 54.673 53.050 -0.005 0.000 0.866 170 N CB -0.606 37.870 38.487 -0.019 0.000 0.980 170 N HN 0.527 nan 8.380 nan 0.000 0.430 171 L N 1.342 122.552 121.223 -0.022 0.000 2.291 171 L HA -0.028 4.311 4.340 -0.002 0.000 0.214 171 L C 2.538 179.395 176.870 -0.021 0.000 1.120 171 L CA 0.600 55.422 54.840 -0.029 0.000 0.799 171 L CB -0.388 41.646 42.059 -0.042 0.000 0.925 171 L HN 0.093 nan 8.230 nan 0.000 0.446 172 V N -3.711 116.199 119.914 -0.007 0.000 2.759 172 V HA -0.167 3.952 4.120 -0.002 0.000 0.256 172 V C 1.390 177.494 176.094 0.015 0.000 1.080 172 V CA 1.695 63.998 62.300 0.005 0.000 1.101 172 V CB -0.464 31.373 31.823 0.023 0.000 0.698 172 V HN 0.355 nan 8.190 nan 0.000 0.477 173 D N 0.218 120.624 120.400 0.010 0.000 2.349 173 D HA 0.301 4.940 4.640 -0.002 0.000 0.214 173 D C 0.726 177.028 176.300 0.003 0.000 1.063 173 D CA 0.098 54.105 54.000 0.012 0.000 0.847 173 D CB 0.379 41.186 40.800 0.012 0.000 0.933 173 D HN 0.446 nan 8.370 nan 0.000 0.513 174 L N 1.192 122.410 121.223 -0.008 0.000 2.395 174 L HA 0.177 4.516 4.340 -0.002 0.000 0.269 174 L C 0.763 177.622 176.870 -0.018 0.000 1.133 174 L CA -0.503 54.327 54.840 -0.016 0.000 0.812 174 L CB 0.588 42.630 42.059 -0.028 0.000 1.125 174 L HN -0.239 nan 8.230 nan 0.000 0.452 175 N N 1.108 119.797 118.700 -0.018 0.000 2.530 175 N HA 0.432 5.171 4.740 -0.002 0.000 0.277 175 N C -0.582 174.905 175.510 -0.038 0.000 1.168 175 N CA -0.222 52.819 53.050 -0.016 0.000 0.979 175 N CB 1.991 40.474 38.487 -0.006 0.000 1.141 175 N HN 0.387 nan 8.380 nan 0.000 0.459 176 V N -0.678 119.211 119.914 -0.042 0.000 3.102 176 V HA 0.719 4.838 4.120 -0.002 0.000 0.312 176 V C -2.752 173.323 176.094 -0.032 0.000 1.135 176 V CA -2.569 59.684 62.300 -0.078 0.000 1.022 176 V CB 2.004 33.709 31.823 -0.197 0.000 1.056 176 V HN 0.389 nan 8.190 nan 0.000 0.436 177 P HA 0.359 nan 4.420 nan 0.000 0.271 177 P C 0.535 177.866 177.300 0.052 0.000 1.233 177 P CA 0.267 63.371 63.100 0.007 0.000 0.764 177 P CB 1.268 32.967 31.700 -0.001 0.000 0.825 178 A N 4.793 127.651 122.820 0.063 0.000 2.015 178 A HA -0.185 4.134 4.320 -0.002 0.000 0.219 178 A C 2.012 179.646 177.584 0.084 0.000 1.163 178 A CA 1.264 53.356 52.037 0.091 0.000 0.646 178 A CB -0.899 18.140 19.000 0.064 0.000 0.806 178 A HN 0.525 nan 8.150 nan 0.000 0.448 179 K N 0.114 120.550 120.400 0.060 0.000 2.211 179 K HA -0.102 4.217 4.320 -0.002 0.000 0.204 179 K C 1.601 178.240 176.600 0.066 0.000 1.047 179 K CA 1.138 57.455 56.287 0.050 0.000 0.935 179 K CB -0.367 32.153 32.500 0.034 0.000 0.728 179 K HN 0.520 nan 8.250 nan 0.000 0.452 180 L N 0.868 122.151 121.223 0.100 0.000 2.127 180 L HA -0.209 4.130 4.340 -0.002 0.000 0.211 180 L C 2.182 179.139 176.870 0.146 0.000 1.089 180 L CA 1.030 55.954 54.840 0.140 0.000 0.757 180 L CB -0.380 41.798 42.059 0.199 0.000 0.899 180 L HN 0.238 nan 8.230 nan 0.000 0.434 181 L N -0.750 120.549 121.223 0.126 0.000 2.456 181 L HA -0.148 4.191 4.340 -0.002 0.000 0.224 181 L C 2.409 179.282 176.870 0.005 0.000 1.148 181 L CA 0.417 55.267 54.840 0.017 0.000 0.825 181 L CB -0.369 41.674 42.059 -0.027 0.000 0.937 181 L HN 0.340 nan 8.230 nan 0.000 0.450 182 Q N -0.496 119.320 119.800 0.026 0.000 2.435 182 Q HA 0.047 4.386 4.340 -0.002 0.000 0.207 182 Q C 0.332 176.341 176.000 0.014 0.000 0.956 182 Q CA 0.536 56.349 55.803 0.015 0.000 0.917 182 Q CB 0.147 28.897 28.738 0.019 0.000 0.997 182 Q HN 0.324 nan 8.270 nan 0.000 0.497 183 T N 3.126 117.694 114.554 0.023 0.000 2.756 183 T HA 0.387 4.736 4.350 -0.002 0.000 0.290 183 T C -2.410 172.298 174.700 0.014 0.000 0.985 183 T CA -1.402 60.711 62.100 0.021 0.000 0.955 183 T CB 1.699 70.586 68.868 0.031 0.000 0.930 183 T HN -0.031 nan 8.240 nan 0.000 0.451 184 P HA 0.279 nan 4.420 nan 0.000 0.272 184 P C -0.106 177.195 177.300 0.003 0.000 1.230 184 P CA -0.621 62.474 63.100 -0.008 0.000 0.788 184 P CB 0.479 32.172 31.700 -0.011 0.000 0.949 185 I N 1.244 121.809 120.570 -0.007 0.000 2.556 185 I HA 0.007 4.176 4.170 -0.002 0.000 0.284 185 I C 0.955 177.080 176.117 0.013 0.000 1.114 185 I CA -0.004 61.302 61.300 0.009 0.000 1.418 185 I CB 0.043 38.044 38.000 0.000 0.000 1.394 185 I HN 0.291 nan 8.210 nan 0.000 0.552 186 D N 7.765 128.186 120.400 0.034 0.000 2.382 186 D HA 0.060 4.699 4.640 -0.002 0.000 0.259 186 D C 0.264 176.603 176.300 0.065 0.000 1.224 186 D CA 0.196 54.225 54.000 0.048 0.000 0.894 186 D CB 0.813 41.648 40.800 0.058 0.000 1.127 186 D HN 0.317 nan 8.370 nan 0.000 0.487 187 M N 2.004 121.641 119.600 0.061 0.000 2.496 187 M HA 0.055 4.534 4.480 -0.002 0.000 0.330 187 M C 0.250 176.666 176.300 0.193 0.000 1.133 187 M CA -0.250 55.107 55.300 0.095 0.000 0.964 187 M CB -0.516 32.038 32.600 -0.076 0.000 1.401 187 M HN 0.287 nan 8.290 nan 0.000 0.520 188 S N 0.562 116.360 115.700 0.163 0.000 2.608 188 S HA 0.721 5.190 4.470 -0.002 0.000 0.291 188 S C 0.036 174.759 174.600 0.205 0.000 1.146 188 S CA -0.897 57.420 58.200 0.196 0.000 1.043 188 S CB 1.893 65.200 63.200 0.178 0.000 1.037 188 S HN 0.153 nan 8.310 nan 0.000 0.520 189 L N 1.849 123.213 121.223 0.236 0.000 2.483 189 L HA 0.289 4.628 4.340 -0.002 0.000 0.275 189 L C 0.828 177.890 176.870 0.319 0.000 1.220 189 L CA 0.502 55.492 54.840 0.249 0.000 0.833 189 L CB -0.467 41.695 42.059 0.172 0.000 1.102 189 L HN 0.818 nan 8.230 nan 0.000 0.490 190 K N 2.456 123.001 120.400 0.243 0.000 2.295 190 K HA 0.231 4.550 4.320 -0.002 0.000 0.270 190 K C -2.129 174.602 176.600 0.219 0.000 1.011 190 K CA -1.336 55.059 56.287 0.179 0.000 0.953 190 K CB 0.114 32.687 32.500 0.122 0.000 0.956 190 K HN 0.386 nan 8.250 nan 0.000 0.477 191 P HA -0.018 nan 4.420 nan 0.000 0.269 191 P C -0.740 176.563 177.300 0.005 0.000 1.215 191 P CA -0.182 62.808 63.100 -0.183 0.000 0.780 191 P CB 0.470 32.035 31.700 -0.225 0.000 0.898 192 N N 1.085 119.801 118.700 0.027 0.000 2.415 192 N HA 0.006 4.745 4.740 -0.002 0.000 0.248 192 N C -0.107 175.424 175.510 0.034 0.000 1.271 192 N CA 0.030 53.136 53.050 0.093 0.000 0.913 192 N CB -0.153 38.414 38.487 0.134 0.000 1.129 192 N HN 0.493 nan 8.380 nan 0.000 0.444 193 D N 0.082 120.514 120.400 0.053 0.000 2.472 193 D HA 0.092 4.731 4.640 -0.002 0.000 0.248 193 D C 0.897 177.211 176.300 0.025 0.000 1.174 193 D CA -0.097 53.926 54.000 0.039 0.000 0.883 193 D CB 0.582 41.415 40.800 0.055 0.000 1.149 193 D HN 0.492 nan 8.370 nan 0.000 0.488 194 A N 4.204 127.029 122.820 0.008 0.000 1.883 194 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 194 A C 1.933 179.519 177.584 0.004 0.000 1.186 194 A CA 1.508 53.543 52.037 -0.003 0.000 0.624 194 A CB -0.494 18.499 19.000 -0.011 0.000 0.822 194 A HN 0.799 nan 8.150 nan 0.000 0.444 195 E N -0.873 119.337 120.200 0.016 0.000 2.072 195 E HA -0.119 4.230 4.350 -0.002 0.000 0.191 195 E C 2.320 178.939 176.600 0.030 0.000 0.985 195 E CA 1.107 57.520 56.400 0.022 0.000 0.801 195 E CB -0.158 29.560 29.700 0.030 0.000 0.750 195 E HN 0.571 nan 8.360 nan 0.000 0.452 196 S N 0.522 116.252 115.700 0.051 0.000 2.368 196 S HA -0.207 4.262 4.470 -0.002 0.000 0.224 196 S C 1.979 176.562 174.600 -0.029 0.000 1.029 196 S CA 1.281 59.527 58.200 0.076 0.000 0.988 196 S CB -0.092 63.194 63.200 0.144 0.000 0.838 196 S HN 0.258 nan 8.310 nan 0.000 0.462 197 E N 0.642 120.831 120.200 -0.019 0.000 2.077 197 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 197 E C 2.169 178.725 176.600 -0.074 0.000 0.989 197 E CA 1.127 57.498 56.400 -0.049 0.000 0.800 197 E CB -0.176 29.526 29.700 0.004 0.000 0.746 197 E HN 0.464 nan 8.360 nan 0.000 0.452 198 K N 0.747 121.120 120.400 -0.045 0.000 2.057 198 K HA -0.235 4.084 4.320 -0.002 0.000 0.207 198 K C 2.173 178.735 176.600 -0.064 0.000 1.049 198 K CA 1.690 57.953 56.287 -0.041 0.000 0.931 198 K CB -0.122 32.367 32.500 -0.018 0.000 0.714 198 K HN 0.123 nan 8.250 nan 0.000 0.440 199 E N 0.179 120.338 120.200 -0.069 0.000 2.058 199 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 199 E C 1.878 178.356 176.600 -0.204 0.000 0.997 199 E CA 1.562 57.913 56.400 -0.081 0.000 0.801 199 E CB 0.055 29.757 29.700 0.002 0.000 0.746 199 E HN 0.137 nan 8.360 nan 0.000 0.450 200 V N 1.210 120.894 119.914 -0.384 0.000 2.255 200 V HA -0.294 3.825 4.120 -0.002 0.000 0.247 200 V C 2.439 178.378 176.094 -0.259 0.000 1.051 200 V CA 1.962 63.954 62.300 -0.514 0.000 1.018 200 V CB -0.451 31.002 31.823 -0.616 0.000 0.641 200 V HN 0.343 nan 8.190 nan 0.000 0.445 201 I N 0.116 120.591 120.570 -0.159 0.000 2.127 201 I HA -0.265 3.904 4.170 -0.002 0.000 0.241 201 I C 2.318 178.401 176.117 -0.056 0.000 1.075 201 I CA 1.825 63.080 61.300 -0.075 0.000 1.334 201 I CB -0.530 37.448 38.000 -0.036 0.000 1.040 201 I HN 0.323 nan 8.210 nan 0.000 0.405 202 D N -0.090 120.276 120.400 -0.056 0.000 2.117 202 D HA -0.196 4.443 4.640 -0.002 0.000 0.197 202 D C 2.194 178.476 176.300 -0.030 0.000 0.987 202 D CA 1.778 55.759 54.000 -0.032 0.000 0.829 202 D CB -0.519 40.267 40.800 -0.024 0.000 0.961 202 D HN 0.251 nan 8.370 nan 0.000 0.460 203 T N 0.008 114.530 114.554 -0.053 0.000 2.746 203 T HA -0.087 4.262 4.350 -0.002 0.000 0.267 203 T C 2.157 176.836 174.700 -0.035 0.000 1.039 203 T CA 0.740 62.817 62.100 -0.039 0.000 1.142 203 T CB -0.263 68.576 68.868 -0.049 0.000 0.866 203 T HN 0.069 nan 8.240 nan 0.000 0.444 204 I N 0.602 121.139 120.570 -0.056 0.000 2.179 204 I HA -0.121 4.048 4.170 -0.002 0.000 0.242 204 I C 2.437 178.563 176.117 0.015 0.000 1.088 204 I CA 1.165 62.451 61.300 -0.024 0.000 1.357 204 I CB -0.367 37.618 38.000 -0.025 0.000 1.051 204 I HN 0.261 nan 8.210 nan 0.000 0.409 205 L N -0.146 121.084 121.223 0.011 0.000 2.042 205 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 205 L C 2.620 179.506 176.870 0.027 0.000 1.076 205 L CA 1.037 55.892 54.840 0.024 0.000 0.749 205 L CB -0.575 41.492 42.059 0.014 0.000 0.893 205 L HN 0.149 nan 8.230 nan 0.000 0.432 206 V N 0.023 119.946 119.914 0.015 0.000 2.453 206 V HA -0.215 3.904 4.120 -0.002 0.000 0.247 206 V C 2.287 178.392 176.094 0.017 0.000 1.048 206 V CA 1.381 63.690 62.300 0.016 0.000 1.049 206 V CB 0.035 31.864 31.823 0.011 0.000 0.672 206 V HN 0.301 nan 8.190 nan 0.000 0.457 207 L N -0.412 120.818 121.223 0.012 0.000 2.056 207 L HA -0.189 4.150 4.340 -0.002 0.000 0.207 207 L C 2.279 179.156 176.870 0.011 0.000 1.078 207 L CA 2.182 57.025 54.840 0.005 0.000 0.749 207 L CB -0.717 41.339 42.059 -0.005 0.000 0.901 207 L HN 0.370 nan 8.230 nan 0.000 0.433 208 D N 0.144 120.569 120.400 0.043 0.000 2.116 208 D HA -0.249 4.390 4.640 -0.002 0.000 0.193 208 D C 2.237 178.591 176.300 0.089 0.000 0.998 208 D CA 1.378 55.434 54.000 0.094 0.000 0.836 208 D CB 0.082 40.960 40.800 0.130 0.000 0.951 208 D HN 0.065 nan 8.370 nan 0.000 0.449 209 K N -0.119 120.322 120.400 0.068 0.000 2.103 209 K HA -0.151 4.168 4.320 -0.002 0.000 0.207 209 K C 0.869 177.501 176.600 0.054 0.000 1.048 209 K CA 1.413 57.739 56.287 0.066 0.000 0.930 209 K CB 0.164 32.692 32.500 0.046 0.000 0.716 209 K HN 0.136 nan 8.250 nan 0.000 0.444 210 D N -0.173 120.245 120.400 0.030 0.000 2.354 210 D HA 0.060 4.699 4.640 -0.002 0.000 0.209 210 D C -0.166 176.135 176.300 0.002 0.000 1.015 210 D CA 0.206 54.217 54.000 0.017 0.000 0.867 210 D CB 0.280 41.084 40.800 0.007 0.000 0.933 210 D HN 0.189 nan 8.370 nan 0.000 0.520 211 A N 0.807 123.614 122.820 -0.022 0.000 2.450 211 A HA 0.132 4.451 4.320 -0.002 0.000 0.255 211 A C 1.140 178.701 177.584 -0.039 0.000 1.096 211 A CA -0.036 51.953 52.037 -0.080 0.000 0.778 211 A CB 0.532 19.413 19.000 -0.197 0.000 1.031 211 A HN -0.030 nan 8.150 nan 0.000 0.494 212 K N 0.971 121.358 120.400 -0.022 0.000 2.308 212 K HA 0.027 4.346 4.320 -0.002 0.000 0.197 212 K C 0.221 176.869 176.600 0.079 0.000 1.049 212 K CA 0.634 56.953 56.287 0.052 0.000 0.991 212 K CB 0.285 32.800 32.500 0.025 0.000 0.836 212 K HN 0.647 nan 8.250 nan 0.000 0.500 213 N N 1.175 119.849 118.700 -0.045 0.000 2.723 213 N HA 0.140 4.879 4.740 -0.002 0.000 0.290 213 N C -2.954 172.412 175.510 -0.241 0.000 1.882 213 N CA -2.109 50.903 53.050 -0.063 0.000 0.851 213 N CB 0.819 39.284 38.487 -0.037 0.000 1.234 213 N HN -0.114 nan 8.380 nan 0.000 0.491 214 P HA 0.207 nan 4.420 nan 0.000 0.278 214 P C -0.510 176.470 177.300 -0.534 0.000 1.238 214 P CA -0.347 62.346 63.100 -0.679 0.000 0.794 214 P CB 1.606 32.514 31.700 -1.320 0.000 0.955 215 V N 0.463 120.202 119.914 -0.293 0.000 3.007 215 V HA 0.629 4.748 4.120 -0.002 0.000 0.311 215 V C -0.611 175.473 176.094 -0.018 0.000 1.120 215 V CA -1.170 61.082 62.300 -0.080 0.000 0.980 215 V CB 1.975 33.804 31.823 0.011 0.000 1.033 215 V HN 0.301 nan 8.190 nan 0.000 0.429 216 I N 3.505 124.121 120.570 0.076 0.000 2.377 216 I HA 0.553 4.722 4.170 -0.002 0.000 0.293 216 I C -0.945 175.225 176.117 0.088 0.000 0.987 216 I CA -0.638 60.694 61.300 0.054 0.000 1.185 216 I CB 1.785 39.800 38.000 0.024 0.000 1.341 216 I HN 0.576 nan 8.210 nan 0.000 0.455 217 L N 7.110 128.366 121.223 0.055 0.000 2.342 217 L HA 0.705 5.044 4.340 -0.002 0.000 0.276 217 L C -0.291 176.627 176.870 0.080 0.000 0.997 217 L CA -0.270 54.628 54.840 0.096 0.000 0.838 217 L CB 1.243 43.345 42.059 0.071 0.000 1.224 217 L HN 0.646 nan 8.230 nan 0.000 0.416 218 A N 3.583 126.451 122.820 0.080 0.000 2.289 218 A HA 0.652 4.971 4.320 -0.002 0.000 0.298 218 A C -0.570 177.057 177.584 0.071 0.000 1.208 218 A CA -0.369 51.692 52.037 0.040 0.000 0.845 218 A CB 0.407 19.413 19.000 0.009 0.000 1.125 218 A HN 0.736 nan 8.150 nan 0.000 0.517 219 D N 1.258 121.691 120.400 0.055 0.000 2.758 219 D HA 0.641 5.280 4.640 -0.002 0.000 0.262 219 D C 1.438 177.755 176.300 0.028 0.000 1.113 219 D CA 0.244 54.287 54.000 0.070 0.000 1.114 219 D CB 1.615 42.484 40.800 0.116 0.000 1.363 219 D HN 0.397 nan 8.370 nan 0.000 0.617 220 A N -0.261 122.574 122.820 0.025 0.000 1.903 220 A HA -0.205 4.114 4.320 -0.002 0.000 0.219 220 A C 2.250 179.824 177.584 -0.018 0.000 1.191 220 A CA 2.121 54.155 52.037 -0.005 0.000 0.638 220 A CB -1.100 17.892 19.000 -0.013 0.000 0.823 220 A HN 0.629 nan 8.150 nan 0.000 0.451 221 C N -1.734 117.563 119.300 -0.004 0.000 2.522 221 C HA 0.013 4.472 4.460 -0.002 0.000 0.271 221 C C 2.740 177.754 174.990 0.040 0.000 1.425 221 C CA -0.159 58.883 59.018 0.041 0.000 1.751 221 C CB -2.254 25.539 27.740 0.089 0.000 1.775 221 C HN 0.798 nan 8.230 nan 0.000 0.557 222 C N 0.567 119.863 119.300 -0.006 0.000 2.413 222 C HA -0.129 4.330 4.460 -0.002 0.000 0.276 222 C C 3.170 178.141 174.990 -0.033 0.000 1.236 222 C CA 2.197 61.194 59.018 -0.035 0.000 1.735 222 C CB -1.263 26.445 27.740 -0.053 0.000 2.031 222 C HN 0.647 nan 8.230 nan 0.000 0.474 223 S N -0.422 115.255 115.700 -0.040 0.000 2.348 223 S HA -0.034 4.435 4.470 -0.002 0.000 0.219 223 S C 2.196 176.785 174.600 -0.018 0.000 1.033 223 S CA 0.781 58.955 58.200 -0.043 0.000 0.974 223 S CB -0.388 62.755 63.200 -0.095 0.000 0.868 223 S HN 0.633 nan 8.310 nan 0.000 0.459 224 R N 0.606 121.079 120.500 -0.045 0.000 2.120 224 R HA 0.040 4.379 4.340 -0.002 0.000 0.234 224 R C 0.919 177.027 176.300 -0.320 0.000 1.123 224 R CA 1.064 57.076 56.100 -0.147 0.000 0.975 224 R CB -0.842 29.355 30.300 -0.171 0.000 0.866 224 R HN 0.600 nan 8.270 nan 0.000 0.446 225 H N 0.131 119.175 119.070 -0.043 0.000 2.488 225 H HA 0.063 4.618 4.556 -0.002 0.000 0.294 225 H C -0.411 174.868 175.328 -0.082 0.000 1.088 225 H CA -0.390 55.618 56.048 -0.067 0.000 1.086 225 H CB 0.037 29.770 29.762 -0.049 0.000 1.569 225 H HN 0.093 nan 8.280 nan 0.000 0.548 226 D N 1.004 121.398 120.400 -0.009 0.000 2.705 226 D HA -0.162 4.477 4.640 -0.002 0.000 0.240 226 D C 0.512 176.799 176.300 -0.022 0.000 1.137 226 D CA 0.782 54.774 54.000 -0.013 0.000 0.677 226 D CB -1.259 39.525 40.800 -0.026 0.000 1.049 226 D HN 0.335 nan 8.370 nan 0.000 0.427 227 V N -2.461 117.434 119.914 -0.032 0.000 3.070 227 V HA 0.329 4.448 4.120 -0.002 0.000 0.345 227 V C 1.803 177.853 176.094 -0.073 0.000 1.403 227 V CA 0.023 62.285 62.300 -0.063 0.000 1.155 227 V CB 0.421 32.189 31.823 -0.091 0.000 1.140 227 V HN 0.119 nan 8.190 nan 0.000 0.505 228 K N 1.697 122.067 120.400 -0.051 0.000 2.057 228 K HA 0.034 4.353 4.320 -0.002 0.000 0.207 228 K C 2.348 178.913 176.600 -0.059 0.000 1.049 228 K CA 1.839 58.092 56.287 -0.057 0.000 0.931 228 K CB -0.275 32.203 32.500 -0.038 0.000 0.714 228 K HN 0.607 nan 8.250 nan 0.000 0.440 229 A N 1.479 124.274 122.820 -0.041 0.000 1.898 229 A HA -0.196 4.123 4.320 -0.002 0.000 0.216 229 A C 1.910 179.460 177.584 -0.056 0.000 1.181 229 A CA 1.620 53.634 52.037 -0.038 0.000 0.620 229 A CB -0.392 18.597 19.000 -0.017 0.000 0.819 229 A HN 0.205 nan 8.150 nan 0.000 0.442 230 E N -0.939 119.222 120.200 -0.066 0.000 2.085 230 E HA -0.136 4.213 4.350 -0.002 0.000 0.194 230 E C 2.122 178.645 176.600 -0.129 0.000 0.994 230 E CA 1.641 57.987 56.400 -0.089 0.000 0.801 230 E CB -0.623 29.021 29.700 -0.093 0.000 0.743 230 E HN 0.578 nan 8.360 nan 0.000 0.453 231 T N -0.015 114.452 114.554 -0.145 0.000 2.746 231 T HA -0.204 4.145 4.350 -0.002 0.000 0.267 231 T C 1.824 176.431 174.700 -0.156 0.000 1.039 231 T CA 1.690 63.686 62.100 -0.173 0.000 1.142 231 T CB -0.151 68.618 68.868 -0.164 0.000 0.866 231 T HN 0.082 nan 8.240 nan 0.000 0.444 232 K N 0.221 120.546 120.400 -0.125 0.000 2.044 232 K HA -0.148 4.171 4.320 -0.002 0.000 0.210 232 K C 2.336 178.864 176.600 -0.120 0.000 1.049 232 K CA 1.562 57.777 56.287 -0.121 0.000 0.927 232 K CB -0.074 32.379 32.500 -0.077 0.000 0.713 232 K HN 0.330 nan 8.250 nan 0.000 0.443 233 K N 0.354 120.694 120.400 -0.100 0.000 2.097 233 K HA -0.136 4.183 4.320 -0.002 0.000 0.205 233 K C 2.128 178.653 176.600 -0.124 0.000 1.050 233 K CA 1.002 57.234 56.287 -0.090 0.000 0.938 233 K CB -0.189 32.269 32.500 -0.069 0.000 0.718 233 K HN 0.086 nan 8.250 nan 0.000 0.442 234 L N 1.812 122.945 121.223 -0.151 0.000 2.013 234 L HA -0.194 4.145 4.340 -0.002 0.000 0.212 234 L C 1.963 178.696 176.870 -0.228 0.000 1.073 234 L CA 1.641 56.367 54.840 -0.191 0.000 0.753 234 L CB -0.277 41.655 42.059 -0.212 0.000 0.890 234 L HN 0.132 nan 8.230 nan 0.000 0.432 235 I N -0.470 119.969 120.570 -0.219 0.000 2.226 235 I HA -0.303 3.866 4.170 -0.002 0.000 0.245 235 I C 2.217 178.209 176.117 -0.209 0.000 1.100 235 I CA 1.795 62.945 61.300 -0.250 0.000 1.374 235 I CB -0.474 37.324 38.000 -0.337 0.000 1.057 235 I HN 0.411 nan 8.210 nan 0.000 0.413 236 D N 0.947 121.259 120.400 -0.147 0.000 2.117 236 D HA -0.153 4.486 4.640 -0.002 0.000 0.198 236 D C 2.221 178.481 176.300 -0.066 0.000 0.982 236 D CA 1.259 55.240 54.000 -0.031 0.000 0.828 236 D CB -0.002 40.799 40.800 0.001 0.000 0.967 236 D HN 0.230 nan 8.370 nan 0.000 0.464 237 L N -0.431 120.719 121.223 -0.122 0.000 2.156 237 L HA -0.041 4.298 4.340 -0.002 0.000 0.208 237 L C 2.216 178.956 176.870 -0.218 0.000 1.095 237 L CA 1.185 55.944 54.840 -0.136 0.000 0.770 237 L CB -0.345 41.638 42.059 -0.127 0.000 0.914 237 L HN 0.123 nan 8.230 nan 0.000 0.439 238 T N -2.381 111.943 114.554 -0.383 0.000 3.031 238 T HA -0.006 4.343 4.350 -0.002 0.000 0.254 238 T C 0.724 175.128 174.700 -0.493 0.000 1.060 238 T CA 0.016 61.665 62.100 -0.752 0.000 1.135 238 T CB 0.211 68.092 68.868 -1.646 0.000 0.896 238 T HN 0.198 nan 8.240 nan 0.000 0.472 239 Q N -0.167 119.503 119.800 -0.216 0.000 2.481 239 Q HA -0.134 4.205 4.340 -0.002 0.000 0.258 239 Q C -0.805 175.339 176.000 0.240 0.000 0.961 239 Q CA 0.505 56.349 55.803 0.069 0.000 1.121 239 Q CB -2.180 26.669 28.738 0.184 0.000 1.503 239 Q HN 0.447 nan 8.270 nan 0.000 0.544 240 F N 0.928 120.829 119.950 -0.082 0.000 2.418 240 F HA 0.307 4.833 4.527 -0.002 0.000 0.341 240 F C -1.311 174.439 175.800 -0.084 0.000 1.120 240 F CA -2.724 55.171 58.000 -0.175 0.000 1.232 240 F CB -0.507 38.331 39.000 -0.271 0.000 1.175 240 F HN -0.176 nan 8.300 nan 0.000 0.569 241 P HA 0.202 nan 4.420 nan 0.000 0.264 241 P C -1.101 176.113 177.300 -0.143 0.000 1.183 241 P CA 0.120 63.190 63.100 -0.050 0.000 0.763 241 P CB 0.468 32.191 31.700 0.039 0.000 0.807 242 A N 3.454 126.039 122.820 -0.392 0.000 2.356 242 A HA 0.761 5.080 4.320 -0.002 0.000 0.310 242 A C -1.178 176.066 177.584 -0.566 0.000 1.075 242 A CA -0.390 51.481 52.037 -0.276 0.000 0.746 242 A CB 0.558 19.474 19.000 -0.139 0.000 1.221 242 A HN 0.350 nan 8.150 nan 0.000 0.443 243 F N 0.866 120.772 119.950 -0.073 0.000 2.579 243 F HA 0.737 5.263 4.527 -0.002 0.000 0.324 243 F C 0.179 176.003 175.800 0.039 0.000 1.058 243 F CA -0.867 57.078 58.000 -0.092 0.000 0.944 243 F CB 2.274 41.200 39.000 -0.123 0.000 1.245 243 F HN 0.444 nan 8.300 nan 0.000 0.477 244 V N 0.641 120.725 119.914 0.283 0.000 2.914 244 V HA 0.689 4.808 4.120 -0.002 0.000 0.314 244 V C -0.548 175.658 176.094 0.186 0.000 1.084 244 V CA -0.453 61.975 62.300 0.213 0.000 0.963 244 V CB 2.456 34.401 31.823 0.202 0.000 1.025 244 V HN 0.931 nan 8.190 nan 0.000 0.432 245 T N 2.651 117.290 114.554 0.143 0.000 2.927 245 T HA 0.502 4.851 4.350 -0.002 0.000 0.281 245 T C -2.049 172.671 174.700 0.033 0.000 0.998 245 T CA -1.652 60.517 62.100 0.115 0.000 1.019 245 T CB 1.432 70.385 68.868 0.142 0.000 1.061 245 T HN 0.471 nan 8.240 nan 0.000 0.518 246 P HA -0.093 nan 4.420 nan 0.000 0.215 246 P C 1.695 178.962 177.300 -0.055 0.000 1.157 246 P CA 1.203 64.255 63.100 -0.080 0.000 0.874 246 P CB -0.024 31.590 31.700 -0.143 0.000 0.790 247 M N -1.371 118.214 119.600 -0.025 0.000 2.394 247 M HA 0.028 4.507 4.480 -0.002 0.000 0.264 247 M C 1.622 177.920 176.300 -0.004 0.000 1.073 247 M CA 1.731 57.025 55.300 -0.010 0.000 1.111 247 M CB -0.415 32.187 32.600 0.004 0.000 1.401 247 M HN -0.095 nan 8.290 nan 0.000 0.448 248 G N -0.076 108.726 108.800 0.004 0.000 3.042 248 G HA2 0.005 3.964 3.960 -0.002 0.000 0.212 248 G HA3 0.005 3.964 3.960 -0.002 0.000 0.212 248 G C 0.363 175.250 174.900 -0.021 0.000 1.166 248 G CA -0.369 44.726 45.100 -0.008 0.000 0.767 248 G HN 0.298 nan 8.290 nan 0.000 0.546 249 K N 0.591 120.984 120.400 -0.012 0.000 2.484 249 K HA 0.340 4.659 4.320 -0.002 0.000 0.280 249 K C 1.370 178.009 176.600 0.066 0.000 1.013 249 K CA 0.955 57.236 56.287 -0.011 0.000 1.029 249 K CB 0.118 32.567 32.500 -0.086 0.000 0.902 249 K HN 0.225 nan 8.250 nan 0.000 0.481 250 G N 1.685 110.538 108.800 0.088 0.000 2.254 250 G HA2 -0.328 3.630 3.960 -0.002 0.000 0.225 250 G HA3 -0.328 3.630 3.960 -0.002 0.000 0.225 250 G C 0.826 175.667 174.900 -0.100 0.000 1.003 250 G CA 0.500 45.645 45.100 0.075 0.000 0.622 250 G HN 0.719 nan 8.290 nan 0.000 0.507 251 S N 0.178 115.812 115.700 -0.111 0.000 2.428 251 S HA 0.373 4.842 4.470 -0.002 0.000 0.230 251 S C 1.194 175.743 174.600 -0.085 0.000 1.014 251 S CA 1.028 59.157 58.200 -0.119 0.000 0.957 251 S CB -0.313 62.830 63.200 -0.095 0.000 0.784 251 S HN 1.649 nan 8.310 nan 0.000 0.499 252 I N -1.446 119.081 120.570 -0.072 0.000 2.646 252 I HA 0.592 4.761 4.170 -0.002 0.000 0.299 252 I C -1.660 174.376 176.117 -0.136 0.000 1.036 252 I CA -1.105 60.145 61.300 -0.084 0.000 1.074 252 I CB 1.558 39.529 38.000 -0.049 0.000 1.258 252 I HN -0.289 nan 8.210 nan 0.000 0.430 253 D N 4.534 124.858 120.400 -0.126 0.000 2.371 253 D HA 0.100 4.739 4.640 -0.002 0.000 0.256 253 D C 0.579 176.711 176.300 -0.280 0.000 1.193 253 D CA 0.258 54.178 54.000 -0.133 0.000 0.881 253 D CB 1.510 42.286 40.800 -0.039 0.000 1.143 253 D HN 0.625 nan 8.370 nan 0.000 0.473 254 E N 1.078 121.020 120.200 -0.430 0.000 2.427 254 E HA -0.090 4.259 4.350 -0.002 0.000 0.196 254 E C 0.949 177.356 176.600 -0.321 0.000 1.028 254 E CA 0.393 56.283 56.400 -0.851 0.000 0.864 254 E CB 0.356 29.605 29.700 -0.752 0.000 0.813 254 E HN 0.333 nan 8.360 nan 0.000 0.514 255 Q N 0.002 119.729 119.800 -0.122 0.000 2.360 255 Q HA 0.009 4.348 4.340 -0.002 0.000 0.202 255 Q C 0.378 176.391 176.000 0.022 0.000 0.915 255 Q CA 0.223 56.011 55.803 -0.024 0.000 0.943 255 Q CB 0.083 28.806 28.738 -0.024 0.000 1.064 255 Q HN 0.351 nan 8.270 nan 0.000 0.511 256 H N 2.387 121.436 119.070 -0.036 0.000 2.848 256 H HA 0.016 4.571 4.556 -0.002 0.000 0.341 256 H C -1.571 173.778 175.328 0.035 0.000 1.060 256 H CA -1.242 54.806 56.048 -0.000 0.000 1.444 256 H CB 1.404 31.165 29.762 -0.002 0.000 1.446 256 H HN -0.138 nan 8.280 nan 0.000 0.583 257 P HA -0.099 nan 4.420 nan 0.000 0.221 257 P C 0.934 178.290 177.300 0.095 0.000 1.145 257 P CA 1.025 64.090 63.100 -0.059 0.000 0.795 257 P CB 0.356 31.964 31.700 -0.153 0.000 0.775 258 R N -2.314 118.393 120.500 0.344 0.000 2.334 258 R HA 0.126 4.465 4.340 -0.002 0.000 0.216 258 R C 0.291 176.619 176.300 0.046 0.000 0.905 258 R CA -0.432 55.795 56.100 0.213 0.000 1.064 258 R CB -1.010 29.436 30.300 0.244 0.000 1.046 258 R HN 0.304 nan 8.270 nan 0.000 0.508 259 Y N 0.681 120.970 120.300 -0.019 0.000 2.465 259 Y HA 0.266 4.815 4.550 -0.002 0.000 0.331 259 Y C 1.326 177.062 175.900 -0.275 0.000 1.102 259 Y CA -0.051 57.944 58.100 -0.176 0.000 1.358 259 Y CB 0.937 39.351 38.460 -0.077 0.000 1.213 259 Y HN 0.079 nan 8.280 nan 0.000 0.525 260 G N 2.860 110.908 108.800 -1.254 0.000 2.921 260 G HA2 0.455 4.414 3.960 -0.002 0.000 0.213 260 G HA3 0.455 4.414 3.960 -0.002 0.000 0.213 260 G C 0.388 174.844 174.900 -0.740 0.000 1.143 260 G CA 0.304 44.756 45.100 -1.080 0.000 0.764 260 G HN 1.345 nan 8.290 nan 0.000 0.542 261 G N -1.240 106.797 108.800 -1.270 0.000 2.343 261 G HA2 0.139 4.098 3.960 -0.002 0.000 0.562 261 G HA3 0.139 4.098 3.960 -0.002 0.000 0.562 261 G C -1.195 173.669 174.900 -0.060 0.000 1.269 261 G CA -0.370 44.435 45.100 -0.493 0.000 1.011 261 G HN 0.657 nan 8.290 nan 0.000 0.498 262 V N 0.990 120.955 119.914 0.085 0.000 2.364 262 V HA 0.505 4.624 4.120 -0.002 0.000 0.272 262 V C -0.265 175.908 176.094 0.133 0.000 1.036 262 V CA -0.444 61.925 62.300 0.116 0.000 0.880 262 V CB 1.031 32.872 31.823 0.029 0.000 0.991 262 V HN 0.826 nan 8.190 nan 0.000 0.460 263 Y N 5.316 125.624 120.300 0.015 0.000 2.341 263 Y HA 0.559 5.108 4.550 -0.002 0.000 0.340 263 Y C 0.180 176.063 175.900 -0.028 0.000 0.997 263 Y CA -0.702 57.351 58.100 -0.079 0.000 1.149 263 Y CB 1.556 39.896 38.460 -0.199 0.000 1.171 263 Y HN 0.356 nan 8.280 nan 0.000 0.494 264 V N 6.818 126.401 119.914 -0.551 0.000 2.724 264 V HA 0.372 4.491 4.120 -0.002 0.000 0.341 264 V C 0.895 176.694 176.094 -0.491 0.000 1.254 264 V CA -0.117 61.955 62.300 -0.381 0.000 1.261 264 V CB -0.293 31.432 31.823 -0.164 0.000 1.445 264 V HN 1.250 nan 8.190 nan 0.000 0.652 265 G N 2.654 110.809 108.800 -1.075 0.000 2.611 265 G HA2 -0.420 3.539 3.960 -0.002 0.000 0.301 265 G HA3 -0.420 3.539 3.960 -0.002 0.000 0.301 265 G C 1.257 175.989 174.900 -0.279 0.000 1.233 265 G CA 1.365 46.125 45.100 -0.566 0.000 0.993 265 G HN 1.088 nan 8.290 nan 0.000 0.553 266 T N -0.317 114.170 114.554 -0.112 0.000 2.977 266 T HA 0.151 4.500 4.350 -0.002 0.000 0.271 266 T C 2.300 176.961 174.700 -0.065 0.000 1.105 266 T CA 1.822 63.887 62.100 -0.059 0.000 1.116 266 T CB -0.136 68.717 68.868 -0.025 0.000 0.878 266 T HN 0.574 nan 8.240 nan 0.000 0.509 267 L N 1.347 122.515 121.223 -0.092 0.000 2.591 267 L HA 0.204 4.543 4.340 -0.002 0.000 0.228 267 L C 0.897 177.723 176.870 -0.074 0.000 1.133 267 L CA -0.310 54.489 54.840 -0.069 0.000 0.880 267 L CB -0.412 41.615 42.059 -0.053 0.000 1.033 267 L HN 0.207 nan 8.230 nan 0.000 0.450 268 S N 0.245 115.883 115.700 -0.104 0.000 2.584 268 S HA 0.131 4.600 4.470 -0.002 0.000 0.270 268 S C 0.350 174.936 174.600 -0.023 0.000 1.346 268 S CA -0.509 57.653 58.200 -0.064 0.000 1.018 268 S CB 0.690 63.863 63.200 -0.045 0.000 0.899 268 S HN 0.154 nan 8.310 nan 0.000 0.542 269 K N 2.016 122.413 120.400 -0.005 0.000 2.527 269 K HA -0.003 4.316 4.320 -0.002 0.000 0.278 269 K C -1.704 174.901 176.600 0.008 0.000 0.981 269 K CA -1.023 55.266 56.287 0.004 0.000 1.009 269 K CB -0.204 32.303 32.500 0.012 0.000 0.895 269 K HN 0.310 nan 8.250 nan 0.000 0.493 270 P HA -0.216 nan 4.420 nan 0.000 0.215 270 P C 0.849 178.153 177.300 0.007 0.000 1.157 270 P CA 1.335 64.438 63.100 0.005 0.000 0.874 270 P CB 0.202 31.905 31.700 0.004 0.000 0.790 271 E N -0.692 119.516 120.200 0.012 0.000 2.077 271 E HA -0.128 4.221 4.350 -0.002 0.000 0.193 271 E C 1.926 178.538 176.600 0.020 0.000 0.989 271 E CA 1.128 57.539 56.400 0.018 0.000 0.800 271 E CB -0.385 29.331 29.700 0.027 0.000 0.746 271 E HN 0.045 nan 8.360 nan 0.000 0.452 272 V N 1.345 121.277 119.914 0.030 0.000 2.307 272 V HA -0.247 3.872 4.120 -0.002 0.000 0.245 272 V C 2.427 178.465 176.094 -0.094 0.000 1.045 272 V CA 1.759 64.069 62.300 0.017 0.000 1.024 272 V CB -0.438 31.433 31.823 0.080 0.000 0.651 272 V HN 0.211 nan 8.190 nan 0.000 0.449 273 K N 0.103 120.510 120.400 0.011 0.000 2.020 273 K HA -0.299 4.020 4.320 -0.002 0.000 0.212 273 K C 2.258 178.829 176.600 -0.048 0.000 1.050 273 K CA 2.344 58.667 56.287 0.059 0.000 0.929 273 K CB -0.194 32.340 32.500 0.057 0.000 0.714 273 K HN 0.561 nan 8.250 nan 0.000 0.443 274 E N -0.498 119.673 120.200 -0.048 0.000 2.077 274 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 274 E C 1.763 178.300 176.600 -0.104 0.000 0.989 274 E CA 1.000 57.367 56.400 -0.055 0.000 0.800 274 E CB -0.099 29.586 29.700 -0.025 0.000 0.746 274 E HN 0.449 nan 8.360 nan 0.000 0.452 275 A N 0.245 122.989 122.820 -0.127 0.000 1.969 275 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 275 A C 2.299 179.693 177.584 -0.317 0.000 1.169 275 A CA 1.165 53.129 52.037 -0.123 0.000 0.635 275 A CB -0.315 18.713 19.000 0.047 0.000 0.810 275 A HN 0.212 nan 8.150 nan 0.000 0.445 276 V N -0.115 119.430 119.914 -0.615 0.000 2.302 276 V HA -0.177 3.942 4.120 -0.002 0.000 0.243 276 V C 2.203 178.020 176.094 -0.461 0.000 1.036 276 V CA 2.008 63.826 62.300 -0.803 0.000 1.020 276 V CB -0.734 30.257 31.823 -1.386 0.000 0.657 276 V HN 0.618 nan 8.190 nan 0.000 0.453 277 E N 0.697 120.722 120.200 -0.292 0.000 2.427 277 E HA -0.102 4.247 4.350 -0.002 0.000 0.196 277 E C 2.098 178.649 176.600 -0.082 0.000 1.028 277 E CA 1.088 57.430 56.400 -0.096 0.000 0.864 277 E CB -0.085 29.614 29.700 -0.002 0.000 0.813 277 E HN 0.710 nan 8.360 nan 0.000 0.514 278 S N 0.420 116.052 115.700 -0.112 0.000 2.562 278 S HA 0.194 4.663 4.470 -0.002 0.000 0.221 278 S C 1.037 175.577 174.600 -0.100 0.000 0.975 278 S CA -0.112 58.039 58.200 -0.081 0.000 0.918 278 S CB 0.097 63.260 63.200 -0.062 0.000 0.772 278 S HN 0.184 nan 8.310 nan 0.000 0.531 279 A N 2.680 125.407 122.820 -0.155 0.000 2.520 279 A HA 0.288 4.607 4.320 -0.002 0.000 0.235 279 A C 0.971 178.463 177.584 -0.154 0.000 1.065 279 A CA 0.304 52.234 52.037 -0.178 0.000 0.764 279 A CB 0.095 18.939 19.000 -0.260 0.000 1.002 279 A HN 0.584 nan 8.150 nan 0.000 0.502 280 D N 0.103 120.416 120.400 -0.145 0.000 2.369 280 D HA 0.290 4.929 4.640 -0.002 0.000 0.211 280 D C -0.237 175.981 176.300 -0.137 0.000 1.077 280 D CA 0.009 53.939 54.000 -0.117 0.000 0.842 280 D CB 0.097 40.846 40.800 -0.084 0.000 0.947 280 D HN 0.292 nan 8.370 nan 0.000 0.509 281 L N 0.068 121.178 121.223 -0.188 0.000 2.641 281 L HA 0.459 4.798 4.340 -0.002 0.000 0.261 281 L C -2.128 174.607 176.870 -0.226 0.000 0.926 281 L CA -0.697 54.033 54.840 -0.183 0.000 0.917 281 L CB 1.947 43.899 42.059 -0.178 0.000 1.361 281 L HN -0.073 nan 8.230 nan 0.000 0.417 282 I N 5.771 126.208 120.570 -0.221 0.000 2.389 282 I HA 0.404 4.573 4.170 -0.002 0.000 0.288 282 I C -0.700 175.360 176.117 -0.094 0.000 0.999 282 I CA -0.528 60.626 61.300 -0.244 0.000 1.129 282 I CB 1.674 39.385 38.000 -0.481 0.000 1.288 282 I HN 0.462 nan 8.210 nan 0.000 0.444 283 L N 5.823 127.038 121.223 -0.013 0.000 2.288 283 L HA 0.328 4.667 4.340 -0.002 0.000 0.283 283 L C 0.341 177.280 176.870 0.115 0.000 1.072 283 L CA -0.148 54.778 54.840 0.143 0.000 0.862 283 L CB 0.882 43.049 42.059 0.179 0.000 1.245 283 L HN 0.550 nan 8.230 nan 0.000 0.432 284 S N 3.417 119.218 115.700 0.168 0.000 2.410 284 S HA 0.463 4.932 4.470 -0.002 0.000 0.304 284 S C -0.306 174.377 174.600 0.138 0.000 1.095 284 S CA -0.573 57.701 58.200 0.123 0.000 1.089 284 S CB 0.841 64.117 63.200 0.126 0.000 0.968 284 S HN 0.292 nan 8.310 nan 0.000 0.480 285 V N 5.166 125.096 119.914 0.026 0.000 2.304 285 V HA 0.607 4.726 4.120 -0.002 0.000 0.269 285 V C 1.129 177.192 176.094 -0.051 0.000 1.036 285 V CA 0.055 62.317 62.300 -0.064 0.000 0.840 285 V CB 0.068 31.768 31.823 -0.204 0.000 1.036 285 V HN 1.265 nan 8.190 nan 0.000 0.466 286 G N 4.175 112.908 108.800 -0.111 0.000 2.289 286 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.280 286 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.280 286 G C 0.336 175.262 174.900 0.044 0.000 1.089 286 G CA -0.045 45.022 45.100 -0.055 0.000 0.939 286 G HN 1.462 nan 8.290 nan 0.000 0.499 287 A N -0.410 122.455 122.820 0.075 0.000 2.540 287 A HA 0.584 4.903 4.320 -0.002 0.000 0.239 287 A C 0.500 178.212 177.584 0.214 0.000 1.061 287 A CA 0.854 53.010 52.037 0.198 0.000 0.758 287 A CB 0.617 19.772 19.000 0.258 0.000 0.991 287 A HN 1.619 nan 8.150 nan 0.000 0.502 288 L N 3.482 124.784 121.223 0.131 0.000 2.529 288 L HA 0.338 4.677 4.340 -0.002 0.000 0.258 288 L C -0.876 176.030 176.870 0.061 0.000 1.032 288 L CA -0.397 54.495 54.840 0.086 0.000 0.899 288 L CB 0.811 42.894 42.059 0.040 0.000 1.174 288 L HN 0.713 nan 8.230 nan 0.000 0.458 289 L N 3.675 124.931 121.223 0.054 0.000 2.583 289 L HA 0.221 4.560 4.340 -0.002 0.000 0.239 289 L C 0.942 177.864 176.870 0.087 0.000 1.347 289 L CA -0.149 54.688 54.840 -0.004 0.000 1.246 289 L CB -0.170 41.852 42.059 -0.062 0.000 1.496 289 L HN 0.636 nan 8.230 nan 0.000 0.413 290 S N -1.803 113.916 115.700 0.031 0.000 2.614 290 S HA 0.052 4.521 4.470 -0.002 0.000 0.265 290 S C 1.183 175.641 174.600 -0.236 0.000 1.303 290 S CA -0.379 57.830 58.200 0.015 0.000 1.000 290 S CB 1.267 64.456 63.200 -0.018 0.000 0.935 290 S HN 0.547 nan 8.310 nan 0.000 0.551 291 D N 1.631 121.784 120.400 -0.412 0.000 2.106 291 D HA -0.220 4.419 4.640 -0.002 0.000 0.191 291 D C 1.435 177.565 176.300 -0.283 0.000 0.997 291 D CA 1.483 55.016 54.000 -0.778 0.000 0.834 291 D CB -0.697 39.763 40.800 -0.567 0.000 0.956 291 D HN 0.513 nan 8.370 nan 0.000 0.448 292 F N 0.608 120.438 119.950 -0.199 0.000 2.325 292 F HA 0.044 4.571 4.527 -0.001 0.000 0.299 292 F C 2.130 177.825 175.800 -0.175 0.000 1.090 292 F CA 0.352 58.283 58.000 -0.115 0.000 1.392 292 F CB -1.364 37.582 39.000 -0.090 0.000 1.053 292 F HN 0.018 nan 8.300 nan 0.000 0.521 293 N N -0.575 118.126 118.700 0.001 0.000 2.494 293 N HA -0.085 4.654 4.740 -0.002 0.000 0.182 293 N C 0.841 176.319 175.510 -0.054 0.000 1.076 293 N CA 1.138 54.164 53.050 -0.039 0.000 0.908 293 N CB -0.017 38.456 38.487 -0.024 0.000 0.967 293 N HN 0.047 nan 8.380 nan 0.000 0.449 294 T N -1.675 112.801 114.554 -0.129 0.000 3.209 294 T HA 0.279 4.628 4.350 -0.002 0.000 0.295 294 T C 0.399 175.008 174.700 -0.152 0.000 0.977 294 T CA 0.078 62.083 62.100 -0.158 0.000 0.922 294 T CB 0.484 69.127 68.868 -0.375 0.000 1.152 294 T HN 0.190 nan 8.240 nan 0.000 0.527 295 G N 2.345 111.075 108.800 -0.116 0.000 2.338 295 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.296 295 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.296 295 G C 0.384 175.194 174.900 -0.150 0.000 1.040 295 G CA 0.298 45.346 45.100 -0.086 0.000 1.004 295 G HN 0.680 nan 8.290 nan 0.000 0.509 296 S N -1.658 113.850 115.700 -0.320 0.000 3.711 296 S HA -0.228 4.241 4.470 -0.002 0.000 0.374 296 S C 1.010 175.389 174.600 -0.368 0.000 0.969 296 S CA 1.157 59.043 58.200 -0.524 0.000 1.198 296 S CB -1.900 61.212 63.200 -0.148 0.000 0.903 296 S HN 2.040 nan 8.310 nan 0.000 0.493 297 F N -1.690 118.212 119.950 -0.079 0.000 3.056 297 F HA -0.257 4.269 4.527 -0.002 0.000 0.301 297 F C 1.171 176.919 175.800 -0.087 0.000 0.907 297 F CA 0.567 58.488 58.000 -0.132 0.000 1.113 297 F CB -2.458 36.480 39.000 -0.105 0.000 1.123 297 F HN 0.577 nan 8.300 nan 0.000 0.661 298 S N -2.633 113.081 115.700 0.023 0.000 2.572 298 S HA 0.201 4.670 4.470 -0.002 0.000 0.228 298 S C 0.319 174.990 174.600 0.118 0.000 0.963 298 S CA -0.452 57.781 58.200 0.054 0.000 0.939 298 S CB -0.051 63.153 63.200 0.007 0.000 0.804 298 S HN 0.266 nan 8.310 nan 0.000 0.480 299 Y N 2.461 122.691 120.300 -0.116 0.000 2.712 299 Y HA 0.337 4.886 4.550 -0.002 0.000 0.333 299 Y C 1.083 176.886 175.900 -0.161 0.000 1.225 299 Y CA -0.903 57.091 58.100 -0.177 0.000 1.499 299 Y CB 0.452 38.689 38.460 -0.371 0.000 1.288 299 Y HN 0.300 nan 8.280 nan 0.000 0.575 300 S N 4.676 120.387 115.700 0.017 0.000 2.300 300 S HA 0.328 4.797 4.470 -0.002 0.000 0.172 300 S C -0.985 173.668 174.600 0.088 0.000 1.484 300 S CA -0.515 57.706 58.200 0.035 0.000 1.265 300 S CB -0.744 62.487 63.200 0.052 0.000 1.313 300 S HN 0.507 nan 8.310 nan 0.000 0.387 301 Y N 2.086 122.425 120.300 0.064 0.000 2.717 301 Y HA 0.013 4.562 4.550 -0.002 0.000 0.330 301 Y C 1.673 177.572 175.900 -0.003 0.000 1.217 301 Y CA -0.141 57.955 58.100 -0.007 0.000 1.506 301 Y CB 0.602 39.068 38.460 0.009 0.000 1.268 301 Y HN 0.373 nan 8.280 nan 0.000 0.561 302 K N 0.959 121.438 120.400 0.132 0.000 2.243 302 K HA -0.033 4.286 4.320 -0.002 0.000 0.201 302 K C 0.826 177.455 176.600 0.048 0.000 1.051 302 K CA 0.809 57.135 56.287 0.065 0.000 0.970 302 K CB 0.086 32.600 32.500 0.023 0.000 0.755 302 K HN 0.657 nan 8.250 nan 0.000 0.465 303 T N -1.163 113.409 114.554 0.031 0.000 2.909 303 T HA 0.238 4.587 4.350 -0.002 0.000 0.286 303 T C 0.620 175.340 174.700 0.033 0.000 1.002 303 T CA -0.802 61.297 62.100 -0.002 0.000 1.074 303 T CB 1.658 70.485 68.868 -0.069 0.000 0.984 303 T HN -0.166 nan 8.240 nan 0.000 0.495 304 K N 1.074 121.488 120.400 0.024 0.000 2.374 304 K HA 0.107 4.426 4.320 -0.002 0.000 0.196 304 K C 0.438 177.046 176.600 0.014 0.000 1.023 304 K CA -0.128 56.183 56.287 0.040 0.000 1.103 304 K CB -0.015 32.508 32.500 0.037 0.000 0.848 304 K HN 0.510 nan 8.250 nan 0.000 0.528 305 N N 1.895 120.582 118.700 -0.021 0.000 3.050 305 N HA 0.124 4.863 4.740 -0.002 0.000 0.289 305 N C -1.142 174.329 175.510 -0.066 0.000 1.209 305 N CA 0.093 53.120 53.050 -0.038 0.000 1.154 305 N CB -0.414 38.042 38.487 -0.053 0.000 1.444 305 N HN 0.059 nan 8.380 nan 0.000 0.529 306 I N 1.295 121.845 120.570 -0.034 0.000 2.406 306 I HA 0.278 4.447 4.170 -0.002 0.000 0.290 306 I C -0.421 175.686 176.117 -0.018 0.000 0.999 306 I CA -1.081 60.194 61.300 -0.042 0.000 1.124 306 I CB 2.003 40.011 38.000 0.014 0.000 1.289 306 I HN -0.130 nan 8.210 nan 0.000 0.441 307 V N 5.960 125.852 119.914 -0.036 0.000 2.350 307 V HA 0.268 4.387 4.120 -0.002 0.000 0.276 307 V C -0.025 176.014 176.094 -0.091 0.000 1.028 307 V CA -0.612 61.628 62.300 -0.100 0.000 0.860 307 V CB 1.088 32.824 31.823 -0.145 0.000 0.990 307 V HN 0.673 nan 8.190 nan 0.000 0.453 308 E N 4.801 124.927 120.200 -0.123 0.000 2.081 308 E HA 0.404 4.752 4.350 -0.002 0.000 0.276 308 E C -1.181 175.216 176.600 -0.338 0.000 0.950 308 E CA -0.315 56.009 56.400 -0.127 0.000 0.776 308 E CB 1.243 30.969 29.700 0.045 0.000 1.094 308 E HN 0.533 nan 8.360 nan 0.000 0.402 309 F N 3.183 122.935 119.950 -0.329 0.000 2.420 309 F HA 0.238 4.764 4.527 -0.002 0.000 0.352 309 F C 0.933 176.370 175.800 -0.606 0.000 1.108 309 F CA -0.184 57.617 58.000 -0.332 0.000 1.162 309 F CB 0.646 39.518 39.000 -0.213 0.000 1.118 309 F HN 0.378 nan 8.300 nan 0.000 0.510 310 H N 0.130 119.128 119.070 -0.121 0.000 2.894 310 H HA 0.166 4.721 4.556 -0.002 0.000 0.368 310 H C 0.806 176.034 175.328 -0.167 0.000 1.181 310 H CA -0.229 55.700 56.048 -0.200 0.000 1.146 310 H CB 2.010 31.499 29.762 -0.454 0.000 1.839 310 H HN 0.557 nan 8.280 nan 0.000 0.557 311 S N 0.311 115.960 115.700 -0.085 0.000 2.387 311 S HA -0.204 4.265 4.470 -0.002 0.000 0.230 311 S C 0.938 175.472 174.600 -0.109 0.000 1.035 311 S CA 1.969 60.019 58.200 -0.250 0.000 1.014 311 S CB -0.095 62.596 63.200 -0.847 0.000 0.836 311 S HN 0.765 nan 8.310 nan 0.000 0.466 312 D N 0.313 120.714 120.400 0.001 0.000 2.500 312 D HA 0.103 4.742 4.640 -0.002 0.000 0.217 312 D C 0.490 176.916 176.300 0.210 0.000 1.159 312 D CA -0.111 53.942 54.000 0.089 0.000 0.828 312 D CB -0.259 40.594 40.800 0.089 0.000 1.039 312 D HN 0.760 nan 8.370 nan 0.000 0.512 313 H N -2.117 117.003 119.070 0.083 0.000 2.967 313 H HA 0.472 5.027 4.556 -0.002 0.000 0.318 313 H C -1.580 173.837 175.328 0.148 0.000 1.375 313 H CA -0.907 55.208 56.048 0.111 0.000 1.132 313 H CB 0.641 30.453 29.762 0.084 0.000 1.848 313 H HN -0.236 nan 8.280 nan 0.000 0.524 314 M N 1.400 121.076 119.600 0.126 0.000 2.598 314 M HA 0.460 4.939 4.480 -0.002 0.000 0.317 314 M C -0.454 176.011 176.300 0.275 0.000 1.179 314 M CA -0.617 54.698 55.300 0.024 0.000 0.936 314 M CB 2.418 34.968 32.600 -0.085 0.000 1.713 314 M HN 0.710 nan 8.290 nan 0.000 0.460 315 K N 1.937 122.431 120.400 0.156 0.000 2.427 315 K HA 0.771 5.090 4.320 -0.002 0.000 0.252 315 K C -1.833 174.841 176.600 0.122 0.000 0.931 315 K CA -0.445 55.977 56.287 0.226 0.000 0.793 315 K CB 2.016 34.652 32.500 0.227 0.000 1.211 315 K HN 0.712 nan 8.250 nan 0.000 0.426 316 I N 4.881 125.565 120.570 0.190 0.000 2.468 316 I HA 0.316 4.485 4.170 -0.002 0.000 0.284 316 I C 0.535 176.710 176.117 0.097 0.000 1.038 316 I CA -0.711 60.655 61.300 0.110 0.000 1.083 316 I CB 1.727 39.809 38.000 0.137 0.000 1.223 316 I HN 0.917 nan 8.210 nan 0.000 0.443 317 R N 3.824 124.359 120.500 0.058 0.000 3.869 317 R HA -0.283 4.056 4.340 -0.002 0.000 0.424 317 R C 0.543 176.875 176.300 0.053 0.000 0.241 317 R CA 2.413 58.543 56.100 0.050 0.000 1.351 317 R CB -0.639 29.683 30.300 0.038 0.000 0.979 317 R HN 0.739 nan 8.270 nan 0.000 0.572 318 N N 0.680 119.399 118.700 0.032 0.000 2.353 318 N HA 0.151 4.890 4.740 -0.002 0.000 0.185 318 N C -0.420 175.077 175.510 -0.021 0.000 1.098 318 N CA 0.747 53.804 53.050 0.013 0.000 0.872 318 N CB 0.721 39.209 38.487 0.001 0.000 0.970 318 N HN 0.453 nan 8.380 nan 0.000 0.467 319 A N 1.110 123.914 122.820 -0.026 0.000 2.362 319 A HA 0.410 4.729 4.320 -0.002 0.000 0.276 319 A C 0.254 177.718 177.584 -0.200 0.000 1.153 319 A CA 0.072 52.014 52.037 -0.159 0.000 0.813 319 A CB 0.297 19.213 19.000 -0.141 0.000 1.081 319 A HN -0.020 nan 8.150 nan 0.000 0.507 320 T N 2.167 116.525 114.554 -0.326 0.000 2.859 320 T HA 0.578 4.927 4.350 -0.002 0.000 0.281 320 T C -0.860 173.556 174.700 -0.473 0.000 1.005 320 T CA 0.182 62.166 62.100 -0.194 0.000 1.025 320 T CB 0.411 69.229 68.868 -0.084 0.000 0.977 320 T HN 0.343 nan 8.240 nan 0.000 0.458 321 F N 3.865 123.862 119.950 0.078 0.000 2.564 321 F HA 0.312 4.838 4.527 -0.002 0.000 0.361 321 F C -2.119 173.736 175.800 0.092 0.000 1.161 321 F CA -2.515 55.521 58.000 0.060 0.000 1.198 321 F CB 1.021 40.042 39.000 0.036 0.000 1.424 321 F HN 0.250 nan 8.300 nan 0.000 0.517 322 P HA 0.149 nan 4.420 nan 0.000 0.268 322 P C 0.919 178.307 177.300 0.147 0.000 1.204 322 P CA 0.903 64.075 63.100 0.120 0.000 0.768 322 P CB 1.263 32.980 31.700 0.030 0.000 0.842 323 G N 1.690 110.584 108.800 0.155 0.000 2.199 323 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.254 323 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.254 323 G C -0.016 174.968 174.900 0.141 0.000 0.982 323 G CA -0.053 45.124 45.100 0.129 0.000 0.632 323 G HN 0.531 nan 8.290 nan 0.000 0.529 324 V N 2.314 122.325 119.914 0.163 0.000 2.387 324 V HA 0.352 4.471 4.120 -0.002 0.000 0.260 324 V C 0.670 176.826 176.094 0.102 0.000 1.054 324 V CA 0.063 62.441 62.300 0.129 0.000 0.967 324 V CB 1.070 32.953 31.823 0.101 0.000 1.036 324 V HN 0.465 nan 8.190 nan 0.000 0.481 325 Q N 4.594 124.461 119.800 0.111 0.000 2.267 325 Q HA 0.294 4.633 4.340 -0.002 0.000 0.255 325 Q C 1.342 177.358 176.000 0.027 0.000 0.923 325 Q CA -0.306 55.527 55.803 0.050 0.000 0.925 325 Q CB 1.552 30.309 28.738 0.031 0.000 1.195 325 Q HN 0.870 nan 8.270 nan 0.000 0.417 326 M N 1.133 120.739 119.600 0.010 0.000 2.279 326 M HA -0.156 4.323 4.480 -0.002 0.000 0.264 326 M C 1.613 177.922 176.300 0.015 0.000 1.062 326 M CA 1.573 56.926 55.300 0.089 0.000 1.099 326 M CB -0.238 32.450 32.600 0.146 0.000 1.394 326 M HN 0.367 nan 8.290 nan 0.000 0.426 327 K N 1.281 121.592 120.400 -0.148 0.000 2.020 327 K HA -0.127 4.192 4.320 -0.002 0.000 0.212 327 K C 1.304 177.793 176.600 -0.186 0.000 1.050 327 K CA 2.179 58.304 56.287 -0.270 0.000 0.929 327 K CB -0.544 31.634 32.500 -0.537 0.000 0.714 327 K HN 0.456 nan 8.250 nan 0.000 0.443 328 F N -0.212 119.762 119.950 0.040 0.000 2.293 328 F HA 0.030 4.556 4.527 -0.002 0.000 0.297 328 F C 2.154 177.974 175.800 0.033 0.000 1.089 328 F CA 0.348 58.367 58.000 0.031 0.000 1.377 328 F CB -0.705 38.312 39.000 0.028 0.000 1.051 328 F HN -0.171 nan 8.300 nan 0.000 0.511 329 V N 0.335 120.371 119.914 0.203 0.000 2.295 329 V HA -0.287 3.832 4.120 -0.002 0.000 0.246 329 V C 2.451 178.641 176.094 0.159 0.000 1.049 329 V CA 1.668 64.061 62.300 0.156 0.000 1.024 329 V CB -0.766 31.140 31.823 0.138 0.000 0.648 329 V HN 0.285 nan 8.190 nan 0.000 0.447 330 L N -0.696 120.609 121.223 0.136 0.000 2.017 330 L HA -0.242 4.097 4.340 -0.002 0.000 0.208 330 L C 2.721 179.606 176.870 0.024 0.000 1.073 330 L CA 1.703 56.564 54.840 0.035 0.000 0.745 330 L CB -0.592 41.409 42.059 -0.095 0.000 0.894 330 L HN 0.357 nan 8.230 nan 0.000 0.432 331 Q N -0.090 119.743 119.800 0.054 0.000 2.061 331 Q HA -0.246 4.093 4.340 -0.002 0.000 0.204 331 Q C 2.209 178.245 176.000 0.059 0.000 0.984 331 Q CA 1.652 57.493 55.803 0.063 0.000 0.846 331 Q CB -0.040 28.772 28.738 0.124 0.000 0.902 331 Q HN 0.450 nan 8.270 nan 0.000 0.421 332 K N 0.250 120.696 120.400 0.078 0.000 2.167 332 K HA -0.025 4.294 4.320 -0.002 0.000 0.203 332 K C 2.054 178.674 176.600 0.034 0.000 1.052 332 K CA 0.492 56.811 56.287 0.052 0.000 0.956 332 K CB 0.034 32.567 32.500 0.054 0.000 0.735 332 K HN 0.155 nan 8.250 nan 0.000 0.451 333 L N 1.110 122.358 121.223 0.042 0.000 2.079 333 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 333 L C 2.154 179.024 176.870 0.001 0.000 1.081 333 L CA 1.140 55.998 54.840 0.030 0.000 0.752 333 L CB -0.400 41.694 42.059 0.058 0.000 0.896 333 L HN 0.203 nan 8.230 nan 0.000 0.433 334 L N -0.953 120.265 121.223 -0.009 0.000 2.187 334 L HA -0.219 4.120 4.340 -0.002 0.000 0.213 334 L C 2.499 179.357 176.870 -0.021 0.000 1.100 334 L CA 1.288 56.111 54.840 -0.028 0.000 0.765 334 L CB -1.017 41.025 42.059 -0.029 0.000 0.904 334 L HN 0.311 nan 8.230 nan 0.000 0.437 335 T N -1.117 113.433 114.554 -0.007 0.000 2.720 335 T HA -0.181 4.168 4.350 -0.002 0.000 0.268 335 T C 1.691 176.386 174.700 -0.009 0.000 1.037 335 T CA 2.089 64.186 62.100 -0.005 0.000 1.144 335 T CB -0.344 68.525 68.868 0.001 0.000 0.864 335 T HN 0.632 nan 8.240 nan 0.000 0.444 336 T N -0.727 113.821 114.554 -0.009 0.000 3.058 336 T HA 0.496 4.845 4.350 -0.002 0.000 0.278 336 T C 1.528 176.220 174.700 -0.014 0.000 0.974 336 T CA -0.320 61.775 62.100 -0.008 0.000 0.893 336 T CB -0.252 68.616 68.868 -0.001 0.000 1.138 336 T HN 0.268 nan 8.240 nan 0.000 0.529 337 I N 0.847 121.401 120.570 -0.028 0.000 2.439 337 I HA 0.076 4.245 4.170 -0.002 0.000 0.251 337 I C 2.759 178.835 176.117 -0.068 0.000 1.139 337 I CA 1.206 62.479 61.300 -0.045 0.000 1.438 337 I CB 0.142 38.101 38.000 -0.068 0.000 1.085 337 I HN 0.277 nan 8.210 nan 0.000 0.427 338 A N 0.210 122.990 122.820 -0.067 0.000 1.883 338 A HA -0.329 3.990 4.320 -0.002 0.000 0.217 338 A C 1.994 179.562 177.584 -0.025 0.000 1.186 338 A CA 2.357 54.357 52.037 -0.062 0.000 0.624 338 A CB -0.985 17.986 19.000 -0.047 0.000 0.822 338 A HN 0.576 nan 8.150 nan 0.000 0.444 339 D N -0.370 120.023 120.400 -0.012 0.000 2.097 339 D HA -0.054 4.585 4.640 -0.002 0.000 0.195 339 D C 1.992 178.303 176.300 0.018 0.000 0.989 339 D CA 1.741 55.744 54.000 0.005 0.000 0.827 339 D CB -0.211 40.592 40.800 0.004 0.000 0.966 339 D HN 0.346 nan 8.370 nan 0.000 0.456 340 A N 0.112 122.942 122.820 0.016 0.000 1.972 340 A HA 0.071 4.390 4.320 -0.002 0.000 0.219 340 A C 2.190 179.817 177.584 0.071 0.000 1.169 340 A CA 1.883 53.943 52.037 0.038 0.000 0.635 340 A CB -0.709 18.312 19.000 0.035 0.000 0.810 340 A HN 0.349 nan 8.150 nan 0.000 0.446 341 A N 0.027 122.879 122.820 0.053 0.000 2.345 341 A HA 0.190 4.509 4.320 -0.002 0.000 0.225 341 A C 1.734 179.404 177.584 0.144 0.000 1.243 341 A CA 0.716 52.820 52.037 0.112 0.000 0.875 341 A CB -0.396 18.554 19.000 -0.084 0.000 0.929 341 A HN 0.682 nan 8.150 nan 0.000 0.502 342 K N -0.652 119.802 120.400 0.090 0.000 2.209 342 K HA -0.064 4.255 4.320 -0.002 0.000 0.204 342 K C 1.464 178.125 176.600 0.102 0.000 1.048 342 K CA 1.567 57.902 56.287 0.080 0.000 0.940 342 K CB -0.496 32.032 32.500 0.045 0.000 0.729 342 K HN 0.209 nan 8.250 nan 0.000 0.451 343 G N 0.528 109.401 108.800 0.121 0.000 2.920 343 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.208 343 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.208 343 G C -0.275 174.717 174.900 0.153 0.000 1.159 343 G CA -0.368 44.797 45.100 0.109 0.000 0.784 343 G HN 0.391 nan 8.290 nan 0.000 0.535 344 Y N 1.787 122.144 120.300 0.095 0.000 2.496 344 Y HA 0.438 4.987 4.550 -0.002 0.000 0.334 344 Y C 0.005 175.957 175.900 0.085 0.000 1.080 344 Y CA -1.013 57.160 58.100 0.121 0.000 1.355 344 Y CB 0.496 39.124 38.460 0.280 0.000 1.193 344 Y HN -0.168 nan 8.280 nan 0.000 0.523 345 K N 9.126 129.243 120.400 -0.472 0.000 2.284 345 K HA 0.308 4.627 4.320 -0.002 0.000 0.287 345 K C -2.582 173.457 176.600 -0.934 0.000 1.081 345 K CA -1.840 54.147 56.287 -0.499 0.000 0.910 345 K CB 0.515 32.867 32.500 -0.245 0.000 1.088 345 K HN 0.457 nan 8.250 nan 0.000 0.478 346 P HA -0.051 nan 4.420 nan 0.000 0.264 346 P C -0.698 176.456 177.300 -0.243 0.000 1.193 346 P CA -0.192 62.598 63.100 -0.517 0.000 0.763 346 P CB 0.566 32.189 31.700 -0.127 0.000 0.810 347 V N 3.353 123.244 119.914 -0.039 0.000 2.509 347 V HA 0.423 4.542 4.120 -0.002 0.000 0.284 347 V C 0.762 176.891 176.094 0.059 0.000 1.047 347 V CA -0.816 61.505 62.300 0.035 0.000 0.952 347 V CB 1.013 32.904 31.823 0.112 0.000 0.988 347 V HN 0.683 nan 8.190 nan 0.000 0.469 348 A N 4.677 127.514 122.820 0.028 0.000 2.531 348 A HA 0.434 4.753 4.320 -0.002 0.000 0.236 348 A C 0.178 177.787 177.584 0.042 0.000 1.062 348 A CA 0.081 52.135 52.037 0.027 0.000 0.760 348 A CB 0.136 19.145 19.000 0.014 0.000 0.995 348 A HN 1.346 nan 8.150 nan 0.000 0.501 349 V N 0.519 120.446 119.914 0.022 0.000 2.743 349 V HA 0.627 4.746 4.120 -0.002 0.000 0.301 349 V C -2.457 173.644 176.094 0.011 0.000 1.057 349 V CA -2.277 60.023 62.300 0.001 0.000 1.006 349 V CB 0.442 32.205 31.823 -0.100 0.000 1.024 349 V HN 0.745 nan 8.190 nan 0.000 0.473 350 P HA 0.301 nan 4.420 nan 0.000 0.266 350 P C -0.059 177.243 177.300 0.003 0.000 1.195 350 P CA 0.360 63.481 63.100 0.035 0.000 0.768 350 P CB 0.266 32.013 31.700 0.078 0.000 0.838 351 A N 3.299 126.125 122.820 0.010 0.000 2.425 351 A HA 0.153 4.472 4.320 -0.002 0.000 0.242 351 A C 0.629 178.220 177.584 0.011 0.000 1.077 351 A CA -0.265 51.778 52.037 0.009 0.000 0.781 351 A CB -0.046 18.960 19.000 0.011 0.000 1.020 351 A HN 0.606 nan 8.150 nan 0.000 0.494 352 R N 0.730 121.242 120.500 0.020 0.000 2.679 352 R HA 0.148 4.487 4.340 -0.002 0.000 0.268 352 R C -0.271 176.040 176.300 0.018 0.000 1.044 352 R CA 0.196 56.314 56.100 0.029 0.000 1.105 352 R CB 0.126 30.451 30.300 0.041 0.000 0.989 352 R HN 0.732 nan 8.270 nan 0.000 0.447 353 T N 6.697 121.260 114.554 0.015 0.000 2.908 353 T HA 0.068 4.417 4.350 -0.002 0.000 0.301 353 T C -2.116 172.585 174.700 0.001 0.000 1.019 353 T CA -0.598 61.506 62.100 0.006 0.000 1.152 353 T CB 0.468 69.336 68.868 0.000 0.000 0.966 353 T HN 0.507 nan 8.240 nan 0.000 0.540 354 P HA 0.261 nan 4.420 nan 0.000 0.267 354 P C -0.406 176.886 177.300 -0.013 0.000 1.200 354 P CA -0.371 62.729 63.100 -0.000 0.000 0.772 354 P CB 0.314 32.017 31.700 0.005 0.000 0.855 355 A N 3.164 125.975 122.820 -0.015 0.000 2.507 355 A HA 0.040 4.359 4.320 -0.002 0.000 0.235 355 A C 0.506 178.070 177.584 -0.034 0.000 1.070 355 A CA -0.137 51.878 52.037 -0.036 0.000 0.768 355 A CB -0.361 18.627 19.000 -0.020 0.000 1.011 355 A HN 0.559 nan 8.150 nan 0.000 0.502 356 N N 0.575 119.226 118.700 -0.081 0.000 2.412 356 N HA 0.257 4.996 4.740 -0.002 0.000 0.254 356 N C 0.399 175.945 175.510 0.059 0.000 1.232 356 N CA 0.949 53.981 53.050 -0.029 0.000 0.880 356 N CB 0.520 38.911 38.487 -0.161 0.000 1.076 356 N HN 0.809 nan 8.380 nan 0.000 0.458 357 A N 1.625 124.501 122.820 0.093 0.000 2.483 357 A HA 0.414 4.733 4.320 -0.002 0.000 0.238 357 A C 0.573 178.239 177.584 0.136 0.000 1.070 357 A CA -0.376 51.717 52.037 0.093 0.000 0.770 357 A CB -0.019 19.028 19.000 0.077 0.000 1.008 357 A HN 0.754 nan 8.150 nan 0.000 0.497 358 A N 1.333 124.216 122.820 0.106 0.000 2.540 358 A HA 0.470 4.789 4.320 -0.002 0.000 0.239 358 A C 0.415 178.053 177.584 0.090 0.000 1.061 358 A CA 0.596 52.699 52.037 0.111 0.000 0.758 358 A CB -0.606 18.440 19.000 0.077 0.000 0.991 358 A HN 2.202 nan 8.150 nan 0.000 0.502 359 V N 0.076 120.040 119.914 0.083 0.000 3.078 359 V HA 0.752 4.871 4.120 -0.002 0.000 0.311 359 V C -2.882 173.208 176.094 -0.007 0.000 1.138 359 V CA -2.355 59.957 62.300 0.020 0.000 1.007 359 V CB 0.988 32.794 31.823 -0.028 0.000 1.045 359 V HN 0.726 nan 8.190 nan 0.000 0.432 360 P HA 0.336 nan 4.420 nan 0.000 0.267 360 P C 0.903 178.170 177.300 -0.056 0.000 1.200 360 P CA 0.448 63.529 63.100 -0.031 0.000 0.772 360 P CB 0.875 32.554 31.700 -0.034 0.000 0.855 361 A N 2.159 124.958 122.820 -0.036 0.000 2.024 361 A HA -0.183 4.136 4.320 -0.002 0.000 0.220 361 A C 1.982 179.524 177.584 -0.070 0.000 1.164 361 A CA 2.029 54.041 52.037 -0.041 0.000 0.643 361 A CB -1.375 17.617 19.000 -0.014 0.000 0.806 361 A HN 0.621 nan 8.150 nan 0.000 0.451 362 S N -1.229 114.432 115.700 -0.065 0.000 2.561 362 S HA 0.018 4.487 4.470 -0.002 0.000 0.225 362 S C 0.971 175.510 174.600 -0.101 0.000 0.977 362 S CA 0.766 58.925 58.200 -0.068 0.000 0.926 362 S CB -1.059 62.113 63.200 -0.047 0.000 0.769 362 S HN 0.469 nan 8.310 nan 0.000 0.533 363 T N 5.548 120.015 114.554 -0.145 0.000 2.871 363 T HA 0.173 4.522 4.350 -0.002 0.000 0.296 363 T C -2.489 172.068 174.700 -0.237 0.000 0.998 363 T CA -1.610 60.371 62.100 -0.199 0.000 1.162 363 T CB 0.221 68.922 68.868 -0.279 0.000 0.947 363 T HN 0.231 nan 8.240 nan 0.000 0.536 364 P HA 0.109 nan 4.420 nan 0.000 0.268 364 P C -0.076 177.078 177.300 -0.243 0.000 1.205 364 P CA -0.293 62.709 63.100 -0.163 0.000 0.771 364 P CB 0.495 32.133 31.700 -0.104 0.000 0.858 365 L N 3.206 124.303 121.223 -0.209 0.000 2.499 365 L HA 0.108 4.447 4.340 -0.002 0.000 0.273 365 L C 1.186 177.973 176.870 -0.139 0.000 1.195 365 L CA 0.596 55.301 54.840 -0.224 0.000 0.882 365 L CB -0.149 41.840 42.059 -0.116 0.000 1.133 365 L HN 0.275 nan 8.230 nan 0.000 0.483 366 K N 2.800 123.130 120.400 -0.116 0.000 2.385 366 K HA 0.265 4.584 4.320 -0.002 0.000 0.248 366 K C 0.324 176.908 176.600 -0.027 0.000 0.955 366 K CA -0.845 55.421 56.287 -0.036 0.000 0.816 366 K CB 2.011 34.509 32.500 -0.004 0.000 1.250 366 K HN 0.466 nan 8.250 nan 0.000 0.434 367 Q N 1.052 120.845 119.800 -0.010 0.000 2.030 367 Q HA -0.229 4.110 4.340 -0.002 0.000 0.204 367 Q C 1.631 177.646 176.000 0.024 0.000 0.986 367 Q CA 1.850 57.637 55.803 -0.026 0.000 0.843 367 Q CB 0.145 28.996 28.738 0.188 0.000 0.904 367 Q HN 0.677 nan 8.270 nan 0.000 0.420 368 E N -0.075 120.200 120.200 0.124 0.000 2.058 368 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 368 E C 1.756 178.397 176.600 0.068 0.000 0.997 368 E CA 1.259 57.742 56.400 0.139 0.000 0.801 368 E CB -0.271 29.494 29.700 0.109 0.000 0.746 368 E HN 0.387 nan 8.360 nan 0.000 0.450 369 W N 1.102 122.327 121.300 -0.125 0.000 2.318 369 W HA -0.266 4.393 4.660 -0.002 0.000 0.313 369 W C 2.375 178.696 176.519 -0.329 0.000 1.221 369 W CA 2.448 59.681 57.345 -0.186 0.000 1.266 369 W CB -0.309 29.036 29.460 -0.192 0.000 1.150 369 W HN 0.119 nan 8.180 nan 0.000 0.496 370 M N -0.768 118.681 119.600 -0.252 0.000 2.086 370 M HA -0.208 4.271 4.480 -0.002 0.000 0.261 370 M C 1.911 177.724 176.300 -0.811 0.000 1.067 370 M CA 2.487 57.312 55.300 -0.791 0.000 1.116 370 M CB -0.753 31.279 32.600 -0.947 0.000 1.348 370 M HN 0.176 nan 8.290 nan 0.000 0.407 371 W N 0.128 121.229 121.300 -0.331 0.000 2.402 371 W HA -0.152 4.507 4.660 -0.002 0.000 0.286 371 W C 1.984 178.340 176.519 -0.271 0.000 1.221 371 W CA 0.728 57.900 57.345 -0.287 0.000 1.257 371 W CB -0.608 28.732 29.460 -0.202 0.000 1.120 371 W HN 0.355 nan 8.180 nan 0.000 0.551 372 N N 0.133 118.749 118.700 -0.140 0.000 2.446 372 N HA -0.127 4.611 4.740 -0.002 0.000 0.179 372 N C 1.583 176.896 175.510 -0.328 0.000 1.054 372 N CA 0.938 53.873 53.050 -0.192 0.000 0.905 372 N CB -0.049 38.324 38.487 -0.190 0.000 0.973 372 N HN 0.059 nan 8.380 nan 0.000 0.448 373 Q N -0.471 118.989 119.800 -0.567 0.000 2.339 373 Q HA 0.178 4.517 4.340 -0.002 0.000 0.205 373 Q C 1.622 177.529 176.000 -0.155 0.000 0.925 373 Q CA 0.315 55.771 55.803 -0.579 0.000 0.898 373 Q CB -0.181 27.777 28.738 -1.299 0.000 1.013 373 Q HN 0.322 nan 8.270 nan 0.000 0.504 374 L N -0.040 121.126 121.223 -0.096 0.000 2.127 374 L HA -0.031 4.308 4.340 -0.002 0.000 0.211 374 L C 1.860 178.859 176.870 0.216 0.000 1.089 374 L CA 2.328 57.275 54.840 0.179 0.000 0.757 374 L CB -1.019 41.093 42.059 0.089 0.000 0.899 374 L HN 0.307 nan 8.230 nan 0.000 0.434 375 G N -0.698 108.173 108.800 0.118 0.000 2.485 375 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.221 375 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.221 375 G C 1.387 176.352 174.900 0.107 0.000 1.115 375 G CA 0.929 46.099 45.100 0.116 0.000 0.751 375 G HN 0.505 nan 8.290 nan 0.000 0.567 376 N N -0.025 118.747 118.700 0.121 0.000 2.244 376 N HA -0.077 4.662 4.740 -0.002 0.000 0.183 376 N C 1.637 177.259 175.510 0.185 0.000 1.016 376 N CA 0.717 53.845 53.050 0.130 0.000 0.866 376 N CB -0.407 38.160 38.487 0.134 0.000 0.980 376 N HN 0.414 nan 8.380 nan 0.000 0.430 377 F N 1.619 121.625 119.950 0.093 0.000 2.270 377 F HA 0.207 4.733 4.527 -0.002 0.000 0.295 377 F C 0.667 176.486 175.800 0.032 0.000 1.087 377 F CA 0.003 58.049 58.000 0.077 0.000 1.365 377 F CB -0.197 38.867 39.000 0.107 0.000 1.056 377 F HN -0.174 nan 8.300 nan 0.000 0.506 378 L N 2.097 123.231 121.223 -0.148 0.000 2.467 378 L HA 0.145 4.484 4.340 -0.002 0.000 0.270 378 L C 0.003 176.728 176.870 -0.242 0.000 1.205 378 L CA 0.011 54.682 54.840 -0.281 0.000 0.828 378 L CB 0.438 42.453 42.059 -0.074 0.000 1.101 378 L HN 0.268 nan 8.230 nan 0.000 0.479 379 Q N 0.770 120.412 119.800 -0.262 0.000 2.456 379 Q HA 0.413 4.752 4.340 -0.002 0.000 0.283 379 Q C -1.241 174.675 176.000 -0.139 0.000 1.084 379 Q CA -1.028 54.669 55.803 -0.175 0.000 0.801 379 Q CB 1.815 30.441 28.738 -0.188 0.000 1.434 379 Q HN 0.459 nan 8.270 nan 0.000 0.419 380 E N 0.002 120.146 120.200 -0.094 0.000 2.502 380 E HA 0.153 4.502 4.350 -0.002 0.000 0.261 380 E C 0.479 177.034 176.600 -0.076 0.000 0.974 380 E CA 1.516 57.871 56.400 -0.074 0.000 0.936 380 E CB 0.227 29.898 29.700 -0.049 0.000 0.926 380 E HN 0.953 nan 8.360 nan 0.000 0.459 381 G N 3.224 111.983 108.800 -0.068 0.000 2.195 381 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.246 381 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.246 381 G C -0.052 174.810 174.900 -0.064 0.000 0.984 381 G CA -0.030 45.038 45.100 -0.053 0.000 0.633 381 G HN 0.564 nan 8.290 nan 0.000 0.525 382 D N 0.266 120.602 120.400 -0.105 0.000 2.399 382 D HA 0.438 5.077 4.640 -0.002 0.000 0.241 382 D C 0.567 176.815 176.300 -0.088 0.000 1.133 382 D CA 0.179 54.110 54.000 -0.115 0.000 0.890 382 D CB 1.641 42.330 40.800 -0.186 0.000 1.201 382 D HN 0.173 nan 8.370 nan 0.000 0.432 383 V N 2.590 122.480 119.914 -0.039 0.000 2.370 383 V HA 0.279 4.398 4.120 -0.002 0.000 0.279 383 V C 0.098 176.200 176.094 0.013 0.000 1.029 383 V CA -0.676 61.628 62.300 0.007 0.000 0.870 383 V CB 1.692 33.522 31.823 0.012 0.000 0.984 383 V HN 0.214 nan 8.190 nan 0.000 0.451 384 V N 6.962 126.867 119.914 -0.015 0.000 2.378 384 V HA 0.522 4.641 4.120 -0.002 0.000 0.288 384 V C -0.234 175.945 176.094 0.141 0.000 1.016 384 V CA -0.335 61.988 62.300 0.037 0.000 0.840 384 V CB 1.570 33.294 31.823 -0.166 0.000 0.994 384 V HN 0.678 nan 8.190 nan 0.000 0.431 385 I N 4.025 124.724 120.570 0.215 0.000 2.433 385 I HA 0.818 4.987 4.170 -0.002 0.000 0.292 385 I C 0.126 176.408 176.117 0.275 0.000 1.001 385 I CA -0.625 60.801 61.300 0.210 0.000 1.119 385 I CB 1.986 40.071 38.000 0.141 0.000 1.289 385 I HN 0.648 nan 8.210 nan 0.000 0.438 386 A N 4.702 127.663 122.820 0.234 0.000 2.353 386 A HA 0.612 4.931 4.320 -0.002 0.000 0.299 386 A C -0.682 177.013 177.584 0.185 0.000 1.089 386 A CA -0.547 51.627 52.037 0.229 0.000 0.736 386 A CB 1.431 20.493 19.000 0.105 0.000 1.195 386 A HN 0.670 nan 8.150 nan 0.000 0.447 387 E N 1.470 121.794 120.200 0.207 0.000 2.366 387 E HA 0.398 4.747 4.350 -0.002 0.000 0.266 387 E C 0.121 176.802 176.600 0.135 0.000 1.051 387 E CA 0.200 56.706 56.400 0.176 0.000 0.884 387 E CB 0.563 30.364 29.700 0.170 0.000 1.006 387 E HN 0.570 nan 8.360 nan 0.000 0.417 388 T N 3.036 117.661 114.554 0.119 0.000 2.891 388 T HA 0.430 4.779 4.350 -0.002 0.000 0.296 388 T C 0.304 175.076 174.700 0.120 0.000 1.025 388 T CA 1.010 63.173 62.100 0.105 0.000 1.149 388 T CB -0.196 68.733 68.868 0.103 0.000 1.007 388 T HN 0.751 nan 8.240 nan 0.000 0.528 389 G N 2.573 111.466 108.800 0.155 0.000 2.315 389 G HA2 0.007 3.966 3.960 -0.002 0.000 0.296 389 G HA3 0.007 3.966 3.960 -0.002 0.000 0.296 389 G C 0.889 175.905 174.900 0.193 0.000 1.289 389 G CA 0.295 45.480 45.100 0.142 0.000 0.996 389 G HN 0.836 nan 8.290 nan 0.000 0.487 390 T N -1.630 113.019 114.554 0.157 0.000 2.803 390 T HA -0.078 4.271 4.350 -0.002 0.000 0.269 390 T C 2.375 177.177 174.700 0.169 0.000 1.052 390 T CA 2.825 65.029 62.100 0.174 0.000 1.136 390 T CB -0.441 68.556 68.868 0.214 0.000 0.864 390 T HN 0.822 nan 8.240 nan 0.000 0.467 391 S N 1.942 117.771 115.700 0.215 0.000 2.356 391 S HA 0.074 4.543 4.470 -0.002 0.000 0.223 391 S C 2.668 177.117 174.600 -0.252 0.000 1.032 391 S CA 1.076 59.340 58.200 0.106 0.000 1.005 391 S CB -0.929 62.486 63.200 0.357 0.000 0.867 391 S HN 0.804 nan 8.310 nan 0.000 0.449 392 A N 0.569 123.332 122.820 -0.096 0.000 1.933 392 A HA -0.033 4.286 4.320 -0.002 0.000 0.218 392 A C 1.854 179.179 177.584 -0.431 0.000 1.175 392 A CA 1.338 53.236 52.037 -0.232 0.000 0.628 392 A CB -0.812 18.064 19.000 -0.207 0.000 0.814 392 A HN 0.490 nan 8.150 nan 0.000 0.444 393 F N -0.063 119.691 119.950 -0.327 0.000 2.234 393 F HA 0.070 4.596 4.527 -0.002 0.000 0.296 393 F C 2.609 178.101 175.800 -0.513 0.000 1.089 393 F CA 0.983 58.773 58.000 -0.350 0.000 1.343 393 F CB -0.550 38.280 39.000 -0.284 0.000 1.040 393 F HN 0.292 nan 8.300 nan 0.000 0.498 394 G N -0.174 108.207 108.800 -0.699 0.000 2.403 394 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.216 394 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.216 394 G C 1.602 175.616 174.900 -1.477 0.000 1.154 394 G CA 0.567 44.722 45.100 -1.575 0.000 0.784 394 G HN 0.267 nan 8.290 nan 0.000 0.538 395 I N 1.644 121.464 120.570 -1.251 0.000 2.530 395 I HA -0.121 4.048 4.170 -0.002 0.000 0.257 395 I C 1.958 177.833 176.117 -0.404 0.000 1.179 395 I CA 0.661 61.577 61.300 -0.641 0.000 1.440 395 I CB -0.202 37.597 38.000 -0.334 0.000 1.087 395 I HN 0.018 nan 8.210 nan 0.000 0.440 396 N N 0.307 118.771 118.700 -0.394 0.000 2.348 396 N HA -0.209 4.530 4.740 -0.002 0.000 0.185 396 N C 1.539 176.912 175.510 -0.228 0.000 1.019 396 N CA 0.979 53.857 53.050 -0.286 0.000 0.880 396 N CB -0.187 38.162 38.487 -0.230 0.000 0.965 396 N HN 0.485 nan 8.380 nan 0.000 0.437 397 Q N -0.659 119.012 119.800 -0.216 0.000 2.360 397 Q HA 0.186 4.525 4.340 -0.002 0.000 0.202 397 Q C -0.200 175.759 176.000 -0.069 0.000 0.915 397 Q CA 0.250 55.990 55.803 -0.105 0.000 0.943 397 Q CB 0.523 29.236 28.738 -0.042 0.000 1.064 397 Q HN 0.082 nan 8.270 nan 0.000 0.511 398 T N 0.876 115.365 114.554 -0.109 0.000 2.806 398 T HA 0.287 4.636 4.350 -0.002 0.000 0.290 398 T C -0.089 174.524 174.700 -0.146 0.000 0.966 398 T CA -0.296 61.782 62.100 -0.038 0.000 1.060 398 T CB 1.256 70.181 68.868 0.095 0.000 0.927 398 T HN -0.040 nan 8.240 nan 0.000 0.485 399 T N 4.721 119.253 114.554 -0.036 0.000 2.780 399 T HA 0.396 4.745 4.350 -0.002 0.000 0.294 399 T C -0.255 174.515 174.700 0.117 0.000 0.949 399 T CA -0.337 61.740 62.100 -0.037 0.000 1.074 399 T CB -0.068 68.805 68.868 0.008 0.000 0.910 399 T HN 0.237 nan 8.240 nan 0.000 0.501 400 F N 4.086 123.990 119.950 -0.077 0.000 2.379 400 F HA 0.431 4.957 4.527 -0.002 0.000 0.332 400 F C -1.829 173.911 175.800 -0.099 0.000 1.096 400 F CA -3.254 54.695 58.000 -0.084 0.000 1.105 400 F CB 0.258 39.193 39.000 -0.108 0.000 1.189 400 F HN 0.321 nan 8.300 nan 0.000 0.515 401 P HA 0.046 nan 4.420 nan 0.000 0.272 401 P C -0.382 176.917 177.300 -0.002 0.000 1.240 401 P CA -0.330 62.777 63.100 0.012 0.000 0.791 401 P CB 0.472 32.153 31.700 -0.032 0.000 0.978 402 N N 1.671 120.357 118.700 -0.023 0.000 2.374 402 N HA -0.062 4.677 4.740 -0.002 0.000 0.241 402 N C 0.605 176.095 175.510 -0.033 0.000 1.262 402 N CA 0.572 53.605 53.050 -0.028 0.000 0.880 402 N CB -0.853 37.621 38.487 -0.021 0.000 1.105 402 N HN 0.512 nan 8.380 nan 0.000 0.438 403 N N -0.824 117.858 118.700 -0.030 0.000 2.738 403 N HA -0.191 4.548 4.740 -0.002 0.000 0.249 403 N C -1.434 174.050 175.510 -0.043 0.000 1.047 403 N CA 0.733 53.768 53.050 -0.025 0.000 0.707 403 N CB -1.145 37.330 38.487 -0.019 0.000 0.937 403 N HN 0.479 nan 8.380 nan 0.000 0.545 404 T N 1.541 116.052 114.554 -0.072 0.000 2.794 404 T HA 0.260 4.609 4.350 -0.002 0.000 0.280 404 T C -0.597 174.026 174.700 -0.129 0.000 0.987 404 T CA -0.309 61.688 62.100 -0.172 0.000 0.993 404 T CB 0.812 69.442 68.868 -0.397 0.000 0.939 404 T HN 0.221 nan 8.240 nan 0.000 0.449 405 Y N 2.308 122.501 120.300 -0.179 0.000 2.385 405 Y HA 0.521 5.069 4.550 -0.002 0.000 0.341 405 Y C 0.676 176.507 175.900 -0.115 0.000 0.965 405 Y CA -0.531 57.508 58.100 -0.101 0.000 1.180 405 Y CB 0.563 38.985 38.460 -0.064 0.000 1.139 405 Y HN 0.791 nan 8.280 nan 0.000 0.502 406 G N 6.553 115.285 108.800 -0.114 0.000 2.356 406 G HA2 0.523 4.482 3.960 -0.002 0.000 0.298 406 G HA3 0.523 4.482 3.960 -0.002 0.000 0.298 406 G C -1.050 173.950 174.900 0.168 0.000 1.145 406 G CA -0.609 44.534 45.100 0.072 0.000 0.850 406 G HN 0.690 nan 8.290 nan 0.000 0.487 407 I N 1.413 122.122 120.570 0.232 0.000 2.410 407 I HA 0.397 4.566 4.170 -0.002 0.000 0.286 407 I C -0.181 176.070 176.117 0.224 0.000 1.009 407 I CA -0.473 60.986 61.300 0.265 0.000 1.111 407 I CB 2.115 40.292 38.000 0.294 0.000 1.262 407 I HN 0.445 nan 8.210 nan 0.000 0.443 408 S N 5.540 121.347 115.700 0.179 0.000 2.720 408 S HA 0.203 4.672 4.470 -0.002 0.000 0.278 408 S C -0.628 174.023 174.600 0.085 0.000 1.172 408 S CA -0.542 57.732 58.200 0.124 0.000 1.019 408 S CB 1.441 64.658 63.200 0.028 0.000 1.049 408 S HN 0.673 nan 8.310 nan 0.000 0.483 409 Q N 4.849 124.694 119.800 0.075 0.000 3.181 409 Q HA 0.226 4.565 4.340 -0.002 0.000 0.293 409 Q C 0.766 176.770 176.000 0.006 0.000 1.406 409 Q CA -0.225 55.551 55.803 -0.044 0.000 1.026 409 Q CB -0.093 28.460 28.738 -0.309 0.000 1.630 409 Q HN 0.746 nan 8.270 nan 0.000 0.553 410 V N 2.181 122.105 119.914 0.016 0.000 2.358 410 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 410 V C 1.812 177.945 176.094 0.065 0.000 1.047 410 V CA 1.421 63.740 62.300 0.032 0.000 1.035 410 V CB -0.388 31.426 31.823 -0.015 0.000 0.658 410 V HN 0.592 nan 8.190 nan 0.000 0.452 411 L N -0.652 120.603 121.223 0.054 0.000 2.022 411 L HA -0.048 4.291 4.340 -0.002 0.000 0.204 411 L C 2.164 179.102 176.870 0.114 0.000 1.076 411 L CA 2.005 56.882 54.840 0.063 0.000 0.749 411 L CB -0.832 41.290 42.059 0.105 0.000 0.903 411 L HN 0.458 nan 8.230 nan 0.000 0.439 412 W N 0.834 122.093 121.300 -0.068 0.000 2.381 412 W HA -0.010 4.649 4.660 -0.002 0.000 0.301 412 W C 1.255 177.742 176.519 -0.053 0.000 1.205 412 W CA 1.330 58.636 57.345 -0.065 0.000 1.285 412 W CB -0.101 29.304 29.460 -0.092 0.000 1.133 412 W HN 0.467 nan 8.180 nan 0.000 0.521 413 G N 1.582 110.366 108.800 -0.026 0.000 2.246 413 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.273 413 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.273 413 G C -0.073 174.743 174.900 -0.140 0.000 1.055 413 G CA 0.538 45.606 45.100 -0.053 0.000 0.851 413 G HN 0.295 nan 8.290 nan 0.000 0.500 414 S N 0.125 115.747 115.700 -0.130 0.000 2.400 414 S HA 0.552 5.021 4.470 -0.002 0.000 0.295 414 S C 1.134 175.750 174.600 0.028 0.000 1.113 414 S CA -0.394 57.770 58.200 -0.059 0.000 1.064 414 S CB -0.259 63.037 63.200 0.160 0.000 0.990 414 S HN 1.104 nan 8.310 nan 0.000 0.502 415 I N 2.764 123.344 120.570 0.017 0.000 2.752 415 I HA 0.553 4.722 4.170 -0.002 0.000 0.287 415 I C 1.337 177.495 176.117 0.069 0.000 1.188 415 I CA 0.540 61.863 61.300 0.039 0.000 1.427 415 I CB 0.067 38.065 38.000 -0.003 0.000 1.365 415 I HN 0.774 nan 8.210 nan 0.000 0.585 416 G N 4.433 113.269 108.800 0.059 0.000 2.258 416 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.233 416 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.233 416 G C 0.551 175.370 174.900 -0.135 0.000 1.006 416 G CA 0.507 45.648 45.100 0.067 0.000 0.620 416 G HN 0.918 nan 8.290 nan 0.000 0.511 417 F N 3.184 122.764 119.950 -0.617 0.000 2.111 417 F HA -0.192 4.334 4.527 -0.002 0.000 0.300 417 F C 2.792 178.327 175.800 -0.443 0.000 1.088 417 F CA 3.502 60.816 58.000 -1.143 0.000 1.243 417 F CB -0.701 37.915 39.000 -0.640 0.000 0.996 417 F HN 0.474 nan 8.300 nan 0.000 0.483 418 T N -3.223 111.115 114.554 -0.360 0.000 2.915 418 T HA -0.131 4.218 4.350 -0.002 0.000 0.269 418 T C 1.819 176.378 174.700 -0.236 0.000 1.071 418 T CA 1.551 63.428 62.100 -0.372 0.000 1.132 418 T CB -1.172 67.665 68.868 -0.052 0.000 0.878 418 T HN 0.368 nan 8.240 nan 0.000 0.479 419 T N 1.552 116.038 114.554 -0.113 0.000 2.708 419 T HA 0.046 4.395 4.350 -0.002 0.000 0.266 419 T C 2.294 176.963 174.700 -0.052 0.000 1.037 419 T CA 1.356 63.441 62.100 -0.025 0.000 1.146 419 T CB -1.077 67.828 68.868 0.062 0.000 0.865 419 T HN 0.597 nan 8.240 nan 0.000 0.435 420 G N 1.126 109.895 108.800 -0.053 0.000 2.404 420 G HA2 0.011 3.970 3.960 -0.002 0.000 0.215 420 G HA3 0.011 3.970 3.960 -0.002 0.000 0.215 420 G C 1.874 176.667 174.900 -0.178 0.000 1.174 420 G CA 0.799 45.883 45.100 -0.027 0.000 0.780 420 G HN 0.581 nan 8.290 nan 0.000 0.537 421 A N 0.307 122.871 122.820 -0.427 0.000 1.940 421 A HA -0.032 4.287 4.320 -0.002 0.000 0.219 421 A C 2.508 179.957 177.584 -0.226 0.000 1.176 421 A CA 2.454 54.206 52.037 -0.475 0.000 0.631 421 A CB -0.929 17.463 19.000 -1.012 0.000 0.814 421 A HN 0.300 nan 8.150 nan 0.000 0.446 422 T N 0.042 114.493 114.554 -0.172 0.000 2.746 422 T HA -0.145 4.204 4.350 -0.002 0.000 0.267 422 T C 1.839 176.509 174.700 -0.049 0.000 1.039 422 T CA 1.520 63.579 62.100 -0.069 0.000 1.142 422 T CB -0.386 68.464 68.868 -0.029 0.000 0.866 422 T HN 0.379 nan 8.240 nan 0.000 0.444 423 L N 1.314 122.510 121.223 -0.045 0.000 1.989 423 L HA 0.043 4.382 4.340 -0.002 0.000 0.211 423 L C 2.576 179.509 176.870 0.106 0.000 1.071 423 L CA 2.217 57.047 54.840 -0.018 0.000 0.749 423 L CB -1.137 40.950 42.059 0.047 0.000 0.890 423 L HN 0.279 nan 8.230 nan 0.000 0.431 424 G N -1.231 107.621 108.800 0.086 0.000 2.418 424 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.217 424 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.217 424 G C 1.597 176.657 174.900 0.266 0.000 1.158 424 G CA 0.782 46.013 45.100 0.218 0.000 0.771 424 G HN 0.657 nan 8.290 nan 0.000 0.545 425 A N 1.095 123.951 122.820 0.060 0.000 1.933 425 A HA 0.275 4.594 4.320 -0.002 0.000 0.218 425 A C 2.784 180.374 177.584 0.011 0.000 1.175 425 A CA 2.207 54.238 52.037 -0.009 0.000 0.628 425 A CB -0.680 18.292 19.000 -0.048 0.000 0.814 425 A HN 0.752 nan 8.150 nan 0.000 0.444 426 A N -1.212 121.614 122.820 0.010 0.000 1.898 426 A HA 0.063 4.382 4.320 -0.002 0.000 0.216 426 A C 1.912 179.490 177.584 -0.010 0.000 1.181 426 A CA 1.391 53.403 52.037 -0.042 0.000 0.620 426 A CB -0.685 18.243 19.000 -0.121 0.000 0.819 426 A HN 0.422 nan 8.150 nan 0.000 0.442 427 F N 0.317 120.314 119.950 0.079 0.000 2.102 427 F HA -0.121 4.405 4.527 -0.002 0.000 0.298 427 F C 2.821 178.673 175.800 0.087 0.000 1.105 427 F CA 1.046 59.099 58.000 0.088 0.000 1.239 427 F CB -0.717 38.393 39.000 0.183 0.000 0.991 427 F HN 0.257 nan 8.300 nan 0.000 0.474 428 A N -0.213 122.744 122.820 0.228 0.000 1.902 428 A HA -0.058 4.261 4.320 -0.002 0.000 0.217 428 A C 2.402 179.931 177.584 -0.092 0.000 1.181 428 A CA 1.776 53.717 52.037 -0.160 0.000 0.623 428 A CB -1.333 17.347 19.000 -0.533 0.000 0.818 428 A HN 0.310 nan 8.150 nan 0.000 0.443 429 A N -0.443 122.344 122.820 -0.054 0.000 1.933 429 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 429 A C 2.038 179.614 177.584 -0.013 0.000 1.175 429 A CA 1.749 53.758 52.037 -0.048 0.000 0.628 429 A CB -0.523 18.454 19.000 -0.039 0.000 0.814 429 A HN 0.672 nan 8.150 nan 0.000 0.444 430 E N -0.048 120.163 120.200 0.018 0.000 2.110 430 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 430 E C 1.810 178.433 176.600 0.038 0.000 0.988 430 E CA 1.406 57.826 56.400 0.034 0.000 0.804 430 E CB -0.126 29.608 29.700 0.056 0.000 0.745 430 E HN 0.761 nan 8.360 nan 0.000 0.458 431 E N 0.007 120.234 120.200 0.045 0.000 2.204 431 E HA -0.133 4.216 4.350 -0.002 0.000 0.194 431 E C 2.058 178.659 176.600 0.002 0.000 0.989 431 E CA 0.865 57.285 56.400 0.032 0.000 0.824 431 E CB 0.085 29.812 29.700 0.045 0.000 0.756 431 E HN 0.381 nan 8.360 nan 0.000 0.477 432 I N 0.166 120.724 120.570 -0.019 0.000 2.296 432 I HA -0.056 4.113 4.170 -0.002 0.000 0.242 432 I C 0.603 176.711 176.117 -0.014 0.000 1.087 432 I CA 0.607 61.891 61.300 -0.027 0.000 1.393 432 I CB 0.517 38.487 38.000 -0.051 0.000 1.093 432 I HN -0.041 nan 8.210 nan 0.000 0.421 433 D N -0.914 119.480 120.400 -0.011 0.000 2.548 433 D HA 0.149 4.788 4.640 -0.002 0.000 0.214 433 D C -2.248 174.051 176.300 -0.001 0.000 1.345 433 D CA -1.402 52.595 54.000 -0.005 0.000 0.945 433 D CB 1.695 42.489 40.800 -0.010 0.000 1.499 433 D HN -0.228 nan 8.370 nan 0.000 0.579 434 P HA -0.092 nan 4.420 nan 0.000 0.222 434 P C 0.844 178.148 177.300 0.008 0.000 1.142 434 P CA 1.012 64.118 63.100 0.011 0.000 0.788 434 P CB 0.326 32.036 31.700 0.016 0.000 0.767 435 K N -0.616 119.786 120.400 0.003 0.000 2.366 435 K HA -0.009 4.309 4.320 -0.002 0.000 0.198 435 K C 0.549 177.147 176.600 -0.003 0.000 1.044 435 K CA 0.477 56.765 56.287 0.001 0.000 0.973 435 K CB -0.081 32.416 32.500 -0.004 0.000 0.767 435 K HN 0.263 nan 8.250 nan 0.000 0.475 436 K N 1.914 122.310 120.400 -0.007 0.000 2.368 436 K HA 0.092 4.411 4.320 -0.002 0.000 0.282 436 K C -0.124 176.480 176.600 0.007 0.000 1.035 436 K CA 0.157 56.436 56.287 -0.013 0.000 0.973 436 K CB 0.713 33.200 32.500 -0.021 0.000 0.957 436 K HN 0.033 nan 8.250 nan 0.000 0.474 437 R N 1.414 121.917 120.500 0.005 0.000 2.486 437 R HA 0.385 4.724 4.340 -0.002 0.000 0.286 437 R C -0.643 175.697 176.300 0.066 0.000 0.999 437 R CA -0.838 55.304 56.100 0.069 0.000 0.993 437 R CB 1.220 31.545 30.300 0.042 0.000 1.084 437 R HN 0.227 nan 8.270 nan 0.000 0.487 438 V N 4.406 124.405 119.914 0.142 0.000 2.409 438 V HA 0.412 4.531 4.120 -0.002 0.000 0.291 438 V C -0.273 175.965 176.094 0.240 0.000 1.020 438 V CA -0.581 61.796 62.300 0.127 0.000 0.848 438 V CB 1.495 33.361 31.823 0.072 0.000 0.990 438 V HN 0.596 nan 8.190 nan 0.000 0.430 439 I N 5.973 126.678 120.570 0.226 0.000 2.418 439 I HA 0.461 4.630 4.170 -0.002 0.000 0.287 439 I C -0.882 175.434 176.117 0.331 0.000 1.008 439 I CA -0.608 60.899 61.300 0.344 0.000 1.104 439 I CB 1.880 40.085 38.000 0.342 0.000 1.264 439 I HN 0.424 nan 8.210 nan 0.000 0.438 440 L N 7.315 128.726 121.223 0.313 0.000 2.322 440 L HA 0.604 4.943 4.340 -0.002 0.000 0.281 440 L C -1.584 175.399 176.870 0.188 0.000 1.014 440 L CA 0.045 55.041 54.840 0.259 0.000 0.815 440 L CB 1.062 43.217 42.059 0.161 0.000 1.247 440 L HN 0.267 nan 8.230 nan 0.000 0.421 441 F N 6.498 126.639 119.950 0.317 0.000 2.375 441 F HA 0.560 5.086 4.527 -0.002 0.000 0.361 441 F C -0.031 175.933 175.800 0.273 0.000 1.117 441 F CA -0.263 57.947 58.000 0.351 0.000 1.037 441 F CB 1.368 40.638 39.000 0.449 0.000 1.192 441 F HN 0.369 nan 8.300 nan 0.000 0.452 442 I N 2.154 122.911 120.570 0.311 0.000 2.608 442 I HA 0.695 4.864 4.170 -0.002 0.000 0.295 442 I C 0.175 176.407 176.117 0.192 0.000 1.049 442 I CA -0.564 60.868 61.300 0.221 0.000 1.063 442 I CB 1.605 39.688 38.000 0.139 0.000 1.248 442 I HN 0.588 nan 8.210 nan 0.000 0.424 443 G N 3.785 112.690 108.800 0.175 0.000 2.527 443 G HA2 0.082 4.041 3.960 -0.002 0.000 0.248 443 G HA3 0.082 4.041 3.960 -0.002 0.000 0.248 443 G C 0.652 175.593 174.900 0.068 0.000 1.231 443 G CA 0.107 45.291 45.100 0.140 0.000 0.838 443 G HN 0.820 nan 8.290 nan 0.000 0.570 444 D N 0.849 121.267 120.400 0.030 0.000 2.149 444 D HA -0.127 4.512 4.640 -0.002 0.000 0.198 444 D C 2.139 178.434 176.300 -0.009 0.000 0.990 444 D CA 1.537 55.523 54.000 -0.024 0.000 0.839 444 D CB -0.875 39.948 40.800 0.038 0.000 0.948 444 D HN 0.464 nan 8.370 nan 0.000 0.460 445 G N 0.158 109.013 108.800 0.092 0.000 2.414 445 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.215 445 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.215 445 G C 1.874 176.876 174.900 0.170 0.000 1.188 445 G CA 1.099 46.343 45.100 0.241 0.000 0.783 445 G HN 0.368 nan 8.290 nan 0.000 0.537 446 S N 0.376 116.151 115.700 0.125 0.000 2.382 446 S HA -0.104 4.365 4.470 -0.002 0.000 0.228 446 S C 2.169 176.824 174.600 0.091 0.000 1.027 446 S CA 1.050 59.305 58.200 0.091 0.000 0.991 446 S CB -0.292 62.961 63.200 0.089 0.000 0.823 446 S HN 0.252 nan 8.310 nan 0.000 0.469 447 L N 2.168 123.435 121.223 0.074 0.000 2.081 447 L HA -0.182 4.157 4.340 -0.002 0.000 0.212 447 L C 2.155 179.113 176.870 0.146 0.000 1.080 447 L CA 1.758 56.662 54.840 0.106 0.000 0.754 447 L CB -0.675 41.436 42.059 0.086 0.000 0.893 447 L HN 0.312 nan 8.230 nan 0.000 0.433 448 Q N -1.176 118.622 119.800 -0.003 0.000 2.226 448 Q HA -0.189 4.150 4.340 -0.002 0.000 0.204 448 Q C 2.092 178.234 176.000 0.236 0.000 0.975 448 Q CA 1.354 57.144 55.803 -0.022 0.000 0.866 448 Q CB -0.201 28.317 28.738 -0.366 0.000 0.915 448 Q HN 0.438 nan 8.270 nan 0.000 0.440 449 L N -0.187 121.147 121.223 0.185 0.000 2.217 449 L HA -0.077 4.262 4.340 -0.002 0.000 0.211 449 L C 1.829 178.839 176.870 0.233 0.000 1.107 449 L CA 1.639 56.603 54.840 0.207 0.000 0.783 449 L CB -0.042 42.128 42.059 0.185 0.000 0.919 449 L HN 0.283 nan 8.230 nan 0.000 0.442 450 T N -6.803 107.894 114.554 0.238 0.000 3.332 450 T HA 0.114 4.463 4.350 -0.002 0.000 0.304 450 T C 1.250 176.076 174.700 0.209 0.000 0.971 450 T CA 0.237 62.472 62.100 0.225 0.000 0.954 450 T CB -0.346 68.671 68.868 0.248 0.000 1.175 450 T HN -0.130 nan 8.240 nan 0.000 0.519 451 V N 2.670 122.755 119.914 0.286 0.000 2.453 451 V HA -0.255 3.864 4.120 -0.002 0.000 0.252 451 V C 2.758 178.995 176.094 0.238 0.000 1.068 451 V CA 2.675 65.186 62.300 0.351 0.000 1.070 451 V CB -0.391 31.781 31.823 0.582 0.000 0.664 451 V HN 0.758 nan 8.190 nan 0.000 0.461 452 Q N -0.690 119.161 119.800 0.085 0.000 2.364 452 Q HA -0.239 4.100 4.340 -0.002 0.000 0.207 452 Q C 1.762 177.596 176.000 -0.275 0.000 0.970 452 Q CA 1.782 57.424 55.803 -0.269 0.000 0.888 452 Q CB -0.493 28.128 28.738 -0.195 0.000 0.951 452 Q HN 0.624 nan 8.270 nan 0.000 0.469 453 E N 1.210 121.373 120.200 -0.060 0.000 2.338 453 E HA 0.024 4.373 4.350 -0.002 0.000 0.197 453 E C 1.763 178.344 176.600 -0.032 0.000 1.007 453 E CA 0.358 56.740 56.400 -0.031 0.000 0.849 453 E CB -0.340 29.381 29.700 0.035 0.000 0.774 453 E HN 0.493 nan 8.360 nan 0.000 0.506 454 I N -0.294 120.271 120.570 -0.009 0.000 2.335 454 I HA -0.321 3.848 4.170 -0.002 0.000 0.251 454 I C 2.364 178.476 176.117 -0.008 0.000 1.129 454 I CA 1.192 62.526 61.300 0.056 0.000 1.402 454 I CB -0.385 37.758 38.000 0.237 0.000 1.069 454 I HN 0.120 nan 8.210 nan 0.000 0.424 455 S N 0.353 115.913 115.700 -0.234 0.000 2.374 455 S HA -0.231 4.238 4.470 -0.002 0.000 0.227 455 S C 2.046 176.616 174.600 -0.049 0.000 1.037 455 S CA 2.440 60.507 58.200 -0.221 0.000 1.024 455 S CB -0.358 62.561 63.200 -0.469 0.000 0.861 455 S HN 0.481 nan 8.310 nan 0.000 0.456 456 T N 2.223 116.773 114.554 -0.007 0.000 2.904 456 T HA 0.053 4.402 4.350 -0.002 0.000 0.267 456 T C 1.830 176.629 174.700 0.166 0.000 1.059 456 T CA 1.443 63.622 62.100 0.132 0.000 1.137 456 T CB -0.281 68.684 68.868 0.161 0.000 0.879 456 T HN 0.437 nan 8.240 nan 0.000 0.467 457 M N 0.535 120.166 119.600 0.052 0.000 2.080 457 M HA -0.009 4.469 4.480 -0.002 0.000 0.260 457 M C 2.190 178.509 176.300 0.032 0.000 1.068 457 M CA 1.727 57.024 55.300 -0.004 0.000 1.109 457 M CB -0.706 31.877 32.600 -0.027 0.000 1.342 457 M HN 0.182 nan 8.290 nan 0.000 0.405 458 I N -0.355 120.235 120.570 0.033 0.000 2.179 458 I HA -0.291 3.878 4.170 -0.002 0.000 0.242 458 I C 2.750 178.878 176.117 0.018 0.000 1.088 458 I CA 1.312 62.626 61.300 0.024 0.000 1.357 458 I CB -0.501 37.512 38.000 0.023 0.000 1.051 458 I HN 0.297 nan 8.210 nan 0.000 0.409 459 R N 0.220 120.729 120.500 0.015 0.000 2.127 459 R HA -0.203 4.136 4.340 -0.002 0.000 0.238 459 R C 1.588 177.772 176.300 -0.194 0.000 1.134 459 R CA 1.726 57.772 56.100 -0.091 0.000 0.975 459 R CB -0.159 30.083 30.300 -0.096 0.000 0.865 459 R HN 0.387 nan 8.270 nan 0.000 0.447 460 W N -0.425 120.872 121.300 -0.005 0.000 3.278 460 W HA 0.309 4.968 4.660 -0.002 0.000 0.308 460 W C 0.945 177.443 176.519 -0.035 0.000 1.253 460 W CA 0.411 57.758 57.345 0.004 0.000 1.759 460 W CB 0.642 30.104 29.460 0.003 0.000 1.093 460 W HN 0.325 nan 8.180 nan 0.000 0.648 461 G N 1.460 110.328 108.800 0.112 0.000 2.225 461 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.267 461 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.267 461 G C 0.069 174.989 174.900 0.034 0.000 1.024 461 G CA -0.139 44.996 45.100 0.058 0.000 0.784 461 G HN 0.185 nan 8.290 nan 0.000 0.507 462 L N -1.245 119.978 121.223 -0.000 0.000 2.436 462 L HA 0.472 4.811 4.340 -0.002 0.000 0.265 462 L C 1.039 177.870 176.870 -0.065 0.000 1.168 462 L CA -0.069 54.728 54.840 -0.071 0.000 0.815 462 L CB 0.904 42.845 42.059 -0.195 0.000 1.109 462 L HN 0.091 nan 8.230 nan 0.000 0.462 463 K N 1.880 122.235 120.400 -0.075 0.000 3.167 463 K HA 0.256 4.575 4.320 -0.002 0.000 0.208 463 K C -2.406 174.105 176.600 -0.148 0.000 1.159 463 K CA -1.172 55.047 56.287 -0.113 0.000 1.018 463 K CB 0.220 32.655 32.500 -0.107 0.000 0.927 463 K HN 0.317 nan 8.250 nan 0.000 0.476 464 P HA -0.033 nan 4.420 nan 0.000 0.272 464 P C -0.804 176.433 177.300 -0.106 0.000 1.240 464 P CA -0.151 62.941 63.100 -0.013 0.000 0.791 464 P CB 0.558 32.268 31.700 0.016 0.000 0.978 465 Y N 0.515 120.816 120.300 0.002 0.000 2.404 465 Y HA 0.307 4.856 4.550 -0.002 0.000 0.344 465 Y C 0.557 176.428 175.900 -0.047 0.000 0.970 465 Y CA -0.265 57.802 58.100 -0.054 0.000 1.180 465 Y CB 0.451 38.974 38.460 0.107 0.000 1.138 465 Y HN 0.031 nan 8.280 nan 0.000 0.510 466 L N 5.545 126.736 121.223 -0.054 0.000 2.287 466 L HA 0.378 4.717 4.340 -0.002 0.000 0.280 466 L C -0.975 175.800 176.870 -0.158 0.000 1.055 466 L CA -0.322 54.496 54.840 -0.035 0.000 0.863 466 L CB -0.012 42.037 42.059 -0.017 0.000 1.245 466 L HN 0.492 nan 8.230 nan 0.000 0.432 467 F N 2.506 122.332 119.950 -0.207 0.000 2.404 467 F HA 0.315 4.841 4.527 -0.002 0.000 0.358 467 F C 0.345 176.049 175.800 -0.160 0.000 1.120 467 F CA -0.529 57.288 58.000 -0.306 0.000 1.144 467 F CB 1.335 39.770 39.000 -0.942 0.000 1.133 467 F HN 0.065 nan 8.300 nan 0.000 0.495 468 V N 5.755 125.706 119.914 0.061 0.000 2.347 468 V HA 0.244 4.363 4.120 -0.002 0.000 0.280 468 V C 0.088 176.224 176.094 0.069 0.000 1.021 468 V CA -0.796 61.509 62.300 0.007 0.000 0.847 468 V CB 1.419 33.134 31.823 -0.180 0.000 0.990 468 V HN 0.512 nan 8.190 nan 0.000 0.444 469 L N 4.874 126.172 121.223 0.126 0.000 2.334 469 L HA 0.357 4.696 4.340 -0.002 0.000 0.286 469 L C 0.498 177.422 176.870 0.090 0.000 1.108 469 L CA -0.161 54.774 54.840 0.159 0.000 0.875 469 L CB 0.214 42.417 42.059 0.239 0.000 1.246 469 L HN 0.576 nan 8.230 nan 0.000 0.439 470 N N 3.654 122.403 118.700 0.083 0.000 2.482 470 N HA 0.027 4.765 4.740 -0.002 0.000 0.242 470 N C 0.145 175.693 175.510 0.064 0.000 1.100 470 N CA -0.224 52.881 53.050 0.091 0.000 0.946 470 N CB 0.434 39.010 38.487 0.149 0.000 1.227 470 N HN 0.529 nan 8.380 nan 0.000 0.508 471 N N 1.582 120.305 118.700 0.038 0.000 2.338 471 N HA 0.096 4.835 4.740 -0.002 0.000 0.251 471 N C -0.605 174.867 175.510 -0.064 0.000 1.199 471 N CA -0.463 52.580 53.050 -0.011 0.000 0.879 471 N CB 0.098 38.580 38.487 -0.008 0.000 1.159 471 N HN 0.246 nan 8.380 nan 0.000 0.514 472 D N -0.289 120.087 120.400 -0.040 0.000 2.737 472 D HA -0.065 4.574 4.640 -0.002 0.000 0.238 472 D C 0.487 176.705 176.300 -0.136 0.000 1.157 472 D CA 1.904 55.857 54.000 -0.079 0.000 0.694 472 D CB -1.250 39.499 40.800 -0.085 0.000 1.021 472 D HN 0.878 nan 8.370 nan 0.000 0.420 473 G N -0.170 108.552 108.800 -0.130 0.000 2.298 473 G HA2 0.003 3.962 3.960 -0.002 0.000 0.309 473 G HA3 0.003 3.962 3.960 -0.002 0.000 0.309 473 G C -1.175 173.696 174.900 -0.048 0.000 1.279 473 G CA -0.462 44.514 45.100 -0.207 0.000 1.042 473 G HN 0.161 nan 8.290 nan 0.000 0.480 474 Y N 1.611 121.891 120.300 -0.033 0.000 2.714 474 Y HA 0.493 5.042 4.550 -0.002 0.000 0.333 474 Y C 1.984 177.879 175.900 -0.009 0.000 1.220 474 Y CA -0.033 58.067 58.100 -0.001 0.000 1.513 474 Y CB 0.435 38.918 38.460 0.039 0.000 1.435 474 Y HN 0.700 nan 8.280 nan 0.000 0.489 475 T N 1.330 115.949 114.554 0.109 0.000 2.777 475 T HA -0.182 4.167 4.350 -0.002 0.000 0.266 475 T C 2.102 176.836 174.700 0.056 0.000 1.040 475 T CA 1.473 63.592 62.100 0.032 0.000 1.141 475 T CB -0.181 68.685 68.868 -0.003 0.000 0.868 475 T HN 0.703 nan 8.240 nan 0.000 0.444 476 I N 0.260 120.856 120.570 0.045 0.000 2.194 476 I HA -0.247 3.922 4.170 -0.002 0.000 0.246 476 I C 2.517 178.645 176.117 0.017 0.000 1.093 476 I CA 1.812 63.100 61.300 -0.020 0.000 1.355 476 I CB -0.212 37.757 38.000 -0.052 0.000 1.046 476 I HN 0.409 nan 8.210 nan 0.000 0.413 477 Q N 0.342 120.194 119.800 0.087 0.000 2.123 477 Q HA -0.195 4.144 4.340 -0.002 0.000 0.199 477 Q C 2.172 178.273 176.000 0.169 0.000 0.966 477 Q CA 1.256 57.141 55.803 0.138 0.000 0.845 477 Q CB -0.062 28.793 28.738 0.195 0.000 0.907 477 Q HN 0.529 nan 8.270 nan 0.000 0.439 478 K N 0.587 121.084 120.400 0.161 0.000 2.160 478 K HA -0.134 4.185 4.320 -0.002 0.000 0.206 478 K C 1.882 178.582 176.600 0.167 0.000 1.047 478 K CA 0.978 57.370 56.287 0.176 0.000 0.930 478 K CB -0.050 32.562 32.500 0.186 0.000 0.720 478 K HN 0.200 nan 8.250 nan 0.000 0.450 479 L N 0.205 121.501 121.223 0.121 0.000 2.418 479 L HA -0.017 4.322 4.340 -0.002 0.000 0.218 479 L C 2.022 178.918 176.870 0.043 0.000 1.125 479 L CA 0.396 55.277 54.840 0.068 0.000 0.835 479 L CB -0.143 41.927 42.059 0.018 0.000 0.953 479 L HN 0.135 nan 8.230 nan 0.000 0.454 480 I N -1.562 119.051 120.570 0.072 0.000 2.296 480 I HA -0.095 4.074 4.170 -0.002 0.000 0.242 480 I C 0.656 176.885 176.117 0.186 0.000 1.087 480 I CA 0.758 62.117 61.300 0.099 0.000 1.393 480 I CB 0.231 38.292 38.000 0.102 0.000 1.093 480 I HN 0.211 nan 8.210 nan 0.000 0.421 481 H N -0.704 118.423 119.070 0.095 0.000 3.155 481 H HA 0.428 4.983 4.556 -0.002 0.000 0.328 481 H C -0.279 175.150 175.328 0.168 0.000 1.059 481 H CA -0.103 56.015 56.048 0.117 0.000 1.378 481 H CB 1.250 31.084 29.762 0.120 0.000 1.998 481 H HN 0.247 nan 8.280 nan 0.000 0.480 482 G N 5.602 114.272 108.800 -0.217 0.000 2.470 482 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.286 482 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.286 482 G C -1.823 173.056 174.900 -0.036 0.000 1.115 482 G CA -0.126 44.900 45.100 -0.124 0.000 1.122 482 G HN 0.572 nan 8.290 nan 0.000 0.522 483 P HA -0.038 nan 4.420 nan 0.000 0.221 483 P C 1.063 178.485 177.300 0.203 0.000 1.145 483 P CA 1.259 64.474 63.100 0.191 0.000 0.795 483 P CB 0.182 31.937 31.700 0.092 0.000 0.775 484 K N -1.285 119.138 120.400 0.037 0.000 2.447 484 K HA 0.348 4.667 4.320 -0.002 0.000 0.205 484 K C 0.403 176.931 176.600 -0.120 0.000 1.059 484 K CA -0.206 56.083 56.287 0.003 0.000 1.065 484 K CB 0.431 32.943 32.500 0.020 0.000 0.885 484 K HN -0.014 nan 8.250 nan 0.000 0.545 485 A N 1.156 123.831 122.820 -0.243 0.000 2.511 485 A HA -0.000 4.319 4.320 -0.002 0.000 0.242 485 A C 0.824 178.117 177.584 -0.486 0.000 1.069 485 A CA 0.080 51.822 52.037 -0.491 0.000 0.763 485 A CB 0.288 18.676 19.000 -1.021 0.000 1.001 485 A HN 0.372 nan 8.150 nan 0.000 0.498 486 Q N 0.873 120.475 119.800 -0.329 0.000 2.226 486 Q HA -0.220 4.119 4.340 -0.002 0.000 0.204 486 Q C 1.234 177.168 176.000 -0.110 0.000 0.975 486 Q CA 2.125 57.828 55.803 -0.166 0.000 0.866 486 Q CB -0.362 28.340 28.738 -0.060 0.000 0.915 486 Q HN 1.086 nan 8.270 nan 0.000 0.440 487 Y N -0.874 119.454 120.300 0.047 0.000 2.574 487 Y HA 0.015 4.564 4.550 -0.002 0.000 0.294 487 Y C 1.172 177.134 175.900 0.103 0.000 1.142 487 Y CA 0.446 58.592 58.100 0.077 0.000 1.314 487 Y CB -0.353 38.170 38.460 0.105 0.000 0.991 487 Y HN 0.013 nan 8.280 nan 0.000 0.555 488 N N 0.275 118.985 118.700 0.018 0.000 2.336 488 N HA -0.001 4.738 4.740 -0.002 0.000 0.189 488 N C -0.281 175.098 175.510 -0.218 0.000 1.113 488 N CA 0.296 53.401 53.050 0.092 0.000 0.858 488 N CB 0.119 38.659 38.487 0.088 0.000 0.970 488 N HN 0.463 nan 8.380 nan 0.000 0.471 489 E N 0.658 120.716 120.200 -0.237 0.000 2.227 489 E HA 0.397 4.746 4.350 -0.002 0.000 0.268 489 E C 0.417 176.812 176.600 -0.343 0.000 0.990 489 E CA -0.604 55.633 56.400 -0.270 0.000 0.856 489 E CB 2.170 31.773 29.700 -0.161 0.000 1.159 489 E HN 0.172 nan 8.360 nan 0.000 0.401 490 I N -1.867 118.510 120.570 -0.321 0.000 2.892 490 I HA 0.398 4.567 4.170 -0.002 0.000 0.306 490 I C -0.248 175.768 176.117 -0.168 0.000 1.078 490 I CA -1.463 59.662 61.300 -0.292 0.000 1.032 490 I CB 1.932 39.692 38.000 -0.400 0.000 1.229 490 I HN 0.132 nan 8.210 nan 0.000 0.435 491 Q N 2.748 122.486 119.800 -0.104 0.000 2.300 491 Q HA 0.364 4.703 4.340 -0.002 0.000 0.280 491 Q C -0.055 175.920 176.000 -0.042 0.000 1.033 491 Q CA 0.466 56.270 55.803 0.002 0.000 0.903 491 Q CB 1.081 29.918 28.738 0.164 0.000 1.195 491 Q HN 0.907 nan 8.270 nan 0.000 0.386 492 G N 4.200 113.019 108.800 0.033 0.000 2.351 492 G HA2 0.319 4.278 3.960 -0.002 0.000 0.287 492 G HA3 0.319 4.278 3.960 -0.002 0.000 0.287 492 G C -1.189 173.820 174.900 0.182 0.000 1.159 492 G CA -0.569 44.543 45.100 0.020 0.000 0.929 492 G HN 0.494 nan 8.290 nan 0.000 0.435 493 W N 0.780 121.941 121.300 -0.232 0.000 2.436 493 W HA 0.356 5.015 4.660 -0.002 0.000 0.347 493 W C -0.047 176.211 176.519 -0.435 0.000 1.136 493 W CA -1.483 55.680 57.345 -0.304 0.000 1.286 493 W CB 1.201 30.486 29.460 -0.293 0.000 1.253 493 W HN 0.410 nan 8.180 nan 0.000 0.617 494 D N 0.605 120.959 120.400 -0.076 0.000 2.483 494 D HA 0.068 4.707 4.640 -0.002 0.000 0.220 494 D C 1.096 177.356 176.300 -0.066 0.000 1.173 494 D CA 0.158 54.098 54.000 -0.099 0.000 0.964 494 D CB -0.161 40.592 40.800 -0.078 0.000 1.046 494 D HN 0.384 nan 8.370 nan 0.000 0.517 495 H N 1.931 121.068 119.070 0.112 0.000 2.352 495 H HA -0.092 4.463 4.556 -0.002 0.000 0.299 495 H C 1.760 177.101 175.328 0.023 0.000 1.097 495 H CA 1.162 57.272 56.048 0.103 0.000 1.311 495 H CB 0.362 30.192 29.762 0.112 0.000 1.377 495 H HN 0.366 nan 8.280 nan 0.000 0.504 496 L N 0.597 121.893 121.223 0.121 0.000 2.465 496 L HA -0.090 4.249 4.340 -0.002 0.000 0.224 496 L C 2.125 178.985 176.870 -0.017 0.000 1.145 496 L CA 0.915 55.786 54.840 0.052 0.000 0.834 496 L CB -0.289 41.800 42.059 0.048 0.000 0.944 496 L HN 0.376 nan 8.230 nan 0.000 0.451 497 S N -0.884 114.783 115.700 -0.055 0.000 2.562 497 S HA 0.029 4.498 4.470 -0.002 0.000 0.221 497 S C 1.758 176.211 174.600 -0.246 0.000 0.975 497 S CA 0.008 58.131 58.200 -0.128 0.000 0.918 497 S CB -0.199 62.924 63.200 -0.128 0.000 0.772 497 S HN 0.349 nan 8.310 nan 0.000 0.531 498 L N 0.722 121.800 121.223 -0.241 0.000 2.017 498 L HA -0.077 4.262 4.340 -0.002 0.000 0.208 498 L C 2.582 179.154 176.870 -0.496 0.000 1.073 498 L CA 1.379 55.955 54.840 -0.441 0.000 0.745 498 L CB -0.694 41.241 42.059 -0.207 0.000 0.894 498 L HN 0.320 nan 8.230 nan 0.000 0.432 499 L N -0.202 120.822 121.223 -0.331 0.000 1.970 499 L HA -0.180 4.159 4.340 -0.002 0.000 0.212 499 L C -0.135 176.436 176.870 -0.499 0.000 1.071 499 L CA 1.685 56.279 54.840 -0.410 0.000 0.751 499 L CB -1.941 39.758 42.059 -0.600 0.000 0.889 499 L HN 0.249 nan 8.230 nan 0.000 0.432 500 P HA -0.132 nan 4.420 nan 0.000 0.218 500 P C 1.522 178.694 177.300 -0.213 0.000 1.149 500 P CA 1.501 64.406 63.100 -0.325 0.000 0.817 500 P CB -0.183 31.425 31.700 -0.154 0.000 0.785 501 T N -0.319 114.056 114.554 -0.299 0.000 2.759 501 T HA -0.096 4.253 4.350 -0.002 0.000 0.269 501 T C 0.999 175.602 174.700 -0.161 0.000 1.042 501 T CA 1.160 63.079 62.100 -0.302 0.000 1.140 501 T CB -0.664 67.915 68.868 -0.481 0.000 0.864 501 T HN -0.003 nan 8.240 nan 0.000 0.455 502 F N 0.754 120.638 119.950 -0.109 0.000 2.731 502 F HA 0.408 4.934 4.527 -0.002 0.000 0.304 502 F C 1.872 177.623 175.800 -0.082 0.000 1.133 502 F CA -0.699 57.251 58.000 -0.083 0.000 1.380 502 F CB -0.854 38.102 39.000 -0.072 0.000 1.079 502 F HN 0.281 nan 8.300 nan 0.000 0.550 503 G N -0.040 108.789 108.800 0.049 0.000 2.141 503 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.242 503 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.242 503 G C 0.467 175.363 174.900 -0.007 0.000 0.982 503 G CA -0.155 44.955 45.100 0.016 0.000 0.662 503 G HN 0.650 nan 8.290 nan 0.000 0.527 504 A N -0.440 122.336 122.820 -0.074 0.000 2.498 504 A HA 0.663 4.982 4.320 -0.002 0.000 0.239 504 A C 1.156 178.789 177.584 0.082 0.000 1.068 504 A CA 1.332 53.323 52.037 -0.078 0.000 0.766 504 A CB 0.359 19.157 19.000 -0.337 0.000 1.003 504 A HN 0.471 nan 8.150 nan 0.000 0.497 505 K N 0.130 120.644 120.400 0.189 0.000 2.403 505 K HA 0.082 4.401 4.320 -0.002 0.000 0.199 505 K C -0.513 176.211 176.600 0.206 0.000 1.199 505 K CA 0.219 56.630 56.287 0.205 0.000 0.924 505 K CB 0.501 33.052 32.500 0.085 0.000 1.137 505 K HN 0.708 nan 8.250 nan 0.000 0.510 506 D N 0.795 121.308 120.400 0.188 0.000 2.460 506 D HA 0.190 4.828 4.640 -0.002 0.000 0.232 506 D C -1.357 175.040 176.300 0.162 0.000 1.079 506 D CA -0.440 53.609 54.000 0.082 0.000 0.864 506 D CB 0.327 41.148 40.800 0.033 0.000 1.048 506 D HN 0.072 nan 8.370 nan 0.000 0.523 507 Y N -0.231 120.036 120.300 -0.055 0.000 2.713 507 Y HA 0.597 5.146 4.550 -0.002 0.000 0.335 507 Y C -1.413 174.437 175.900 -0.084 0.000 1.222 507 Y CA -1.155 56.901 58.100 -0.073 0.000 1.061 507 Y CB 0.814 39.234 38.460 -0.066 0.000 1.314 507 Y HN 0.067 nan 8.280 nan 0.000 0.453 508 E N 0.695 120.889 120.200 -0.011 0.000 2.288 508 E HA 0.623 4.972 4.350 -0.002 0.000 0.268 508 E C -1.400 175.163 176.600 -0.062 0.000 0.885 508 E CA -1.272 55.035 56.400 -0.154 0.000 0.767 508 E CB 2.699 32.348 29.700 -0.084 0.000 1.220 508 E HN 0.735 nan 8.360 nan 0.000 0.427 509 T N -0.739 113.665 114.554 -0.251 0.000 2.876 509 T HA 0.538 4.887 4.350 -0.002 0.000 0.289 509 T C -0.662 173.751 174.700 -0.478 0.000 1.014 509 T CA -0.910 61.077 62.100 -0.189 0.000 0.986 509 T CB 1.290 70.162 68.868 0.006 0.000 1.021 509 T HN 0.388 nan 8.240 nan 0.000 0.458 510 H N 1.099 120.165 119.070 -0.007 0.000 2.930 510 H HA 0.584 5.139 4.556 -0.002 0.000 0.371 510 H C -0.770 174.540 175.328 -0.029 0.000 1.169 510 H CA -0.781 55.243 56.048 -0.039 0.000 1.157 510 H CB 2.648 32.352 29.762 -0.097 0.000 1.789 510 H HN 0.655 nan 8.280 nan 0.000 0.547 511 R N 1.583 122.147 120.500 0.106 0.000 2.599 511 R HA 0.534 4.873 4.340 -0.002 0.000 0.295 511 R C -1.302 175.040 176.300 0.070 0.000 0.963 511 R CA -0.856 55.292 56.100 0.081 0.000 0.883 511 R CB 1.496 31.835 30.300 0.065 0.000 1.171 511 R HN 0.432 nan 8.270 nan 0.000 0.450 512 V N 0.807 120.777 119.914 0.092 0.000 2.638 512 V HA 0.840 4.959 4.120 -0.002 0.000 0.306 512 V C -0.310 175.854 176.094 0.117 0.000 1.052 512 V CA -0.173 62.191 62.300 0.105 0.000 0.885 512 V CB 1.561 33.479 31.823 0.159 0.000 0.999 512 V HN 0.916 nan 8.190 nan 0.000 0.424 513 A N 3.204 126.067 122.820 0.072 0.000 2.377 513 A HA 0.628 4.947 4.320 -0.002 0.000 0.209 513 A C 0.948 178.524 177.584 -0.013 0.000 1.359 513 A CA 0.756 52.814 52.037 0.035 0.000 1.026 513 A CB 0.243 19.254 19.000 0.019 0.000 1.224 513 A HN 1.391 nan 8.150 nan 0.000 0.528 514 T N -4.768 109.776 114.554 -0.017 0.000 2.916 514 T HA 0.454 4.803 4.350 -0.002 0.000 0.292 514 T C 0.822 175.444 174.700 -0.131 0.000 1.064 514 T CA 0.461 62.501 62.100 -0.100 0.000 1.011 514 T CB 1.217 70.036 68.868 -0.082 0.000 1.152 514 T HN -0.121 nan 8.240 nan 0.000 0.510 515 T N 1.062 115.405 114.554 -0.352 0.000 2.746 515 T HA 0.032 4.381 4.350 -0.002 0.000 0.267 515 T C 2.242 176.910 174.700 -0.053 0.000 1.039 515 T CA 1.859 63.644 62.100 -0.524 0.000 1.142 515 T CB -0.987 67.321 68.868 -0.934 0.000 0.866 515 T HN 0.866 nan 8.240 nan 0.000 0.444 516 G N 1.214 109.984 108.800 -0.049 0.000 2.446 516 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.217 516 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.217 516 G C 1.459 176.390 174.900 0.052 0.000 1.168 516 G CA 0.765 45.880 45.100 0.024 0.000 0.771 516 G HN 0.512 nan 8.290 nan 0.000 0.551 517 E N -0.775 119.448 120.200 0.039 0.000 2.077 517 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 517 E C 2.023 178.648 176.600 0.041 0.000 0.989 517 E CA 0.606 57.021 56.400 0.024 0.000 0.800 517 E CB -0.241 29.472 29.700 0.022 0.000 0.746 517 E HN 0.604 nan 8.360 nan 0.000 0.452 518 W N 2.378 123.665 121.300 -0.021 0.000 2.333 518 W HA -0.224 4.434 4.660 -0.002 0.000 0.316 518 W C 1.174 177.711 176.519 0.030 0.000 1.215 518 W CA 1.711 59.079 57.345 0.038 0.000 1.278 518 W CB -0.247 29.339 29.460 0.210 0.000 1.154 518 W HN 0.063 nan 8.180 nan 0.000 0.486 519 D N 0.077 120.689 120.400 0.353 0.000 2.117 519 D HA -0.189 4.450 4.640 -0.002 0.000 0.198 519 D C 2.044 178.355 176.300 0.018 0.000 0.982 519 D CA 1.824 55.962 54.000 0.230 0.000 0.828 519 D CB -0.465 40.506 40.800 0.285 0.000 0.967 519 D HN 0.207 nan 8.370 nan 0.000 0.464 520 K N 0.208 120.598 120.400 -0.015 0.000 2.063 520 K HA -0.162 4.157 4.320 -0.002 0.000 0.208 520 K C 2.066 178.553 176.600 -0.187 0.000 1.048 520 K CA 0.824 57.070 56.287 -0.069 0.000 0.928 520 K CB -0.150 32.319 32.500 -0.052 0.000 0.713 520 K HN 0.018 nan 8.250 nan 0.000 0.442 521 L N 0.996 122.008 121.223 -0.353 0.000 2.023 521 L HA -0.104 4.235 4.340 -0.002 0.000 0.205 521 L C 2.338 178.705 176.870 -0.838 0.000 1.073 521 L CA 2.457 56.880 54.840 -0.695 0.000 0.745 521 L CB -0.874 40.625 42.059 -0.933 0.000 0.900 521 L HN 0.439 nan 8.230 nan 0.000 0.435 522 T N -3.790 110.323 114.554 -0.735 0.000 3.055 522 T HA -0.111 4.238 4.350 -0.002 0.000 0.265 522 T C 1.614 176.334 174.700 0.034 0.000 1.111 522 T CA 1.034 62.834 62.100 -0.501 0.000 1.118 522 T CB -0.300 68.133 68.868 -0.724 0.000 0.909 522 T HN 0.521 nan 8.240 nan 0.000 0.501 523 Q N 0.781 120.578 119.800 -0.005 0.000 2.408 523 Q HA 0.155 4.494 4.340 -0.002 0.000 0.205 523 Q C 0.215 176.274 176.000 0.098 0.000 0.919 523 Q CA -0.041 55.818 55.803 0.092 0.000 0.932 523 Q CB 0.079 28.861 28.738 0.072 0.000 1.058 523 Q HN 0.603 nan 8.270 nan 0.000 0.517 524 D N 1.151 121.590 120.400 0.066 0.000 2.450 524 D HA -0.062 4.577 4.640 -0.002 0.000 0.247 524 D C 1.045 177.449 176.300 0.172 0.000 1.162 524 D CA 0.105 54.160 54.000 0.091 0.000 0.879 524 D CB 0.958 41.785 40.800 0.045 0.000 1.163 524 D HN 0.029 nan 8.370 nan 0.000 0.472 525 K N 1.731 122.205 120.400 0.124 0.000 2.057 525 K HA -0.216 4.103 4.320 -0.002 0.000 0.207 525 K C 1.757 178.439 176.600 0.137 0.000 1.049 525 K CA 1.849 58.208 56.287 0.120 0.000 0.931 525 K CB -0.430 32.117 32.500 0.078 0.000 0.714 525 K HN 0.327 nan 8.250 nan 0.000 0.440 526 S N -0.005 115.775 115.700 0.133 0.000 2.383 526 S HA -0.167 4.302 4.470 -0.002 0.000 0.227 526 S C 1.981 176.689 174.600 0.179 0.000 1.026 526 S CA 0.672 58.948 58.200 0.126 0.000 0.981 526 S CB -0.819 62.442 63.200 0.101 0.000 0.818 526 S HN 0.426 nan 8.310 nan 0.000 0.472 527 F N 3.323 123.325 119.950 0.086 0.000 2.161 527 F HA 0.011 4.537 4.527 -0.002 0.000 0.300 527 F C 2.078 178.063 175.800 0.308 0.000 1.089 527 F CA 1.525 59.606 58.000 0.136 0.000 1.282 527 F CB -0.544 38.472 39.000 0.027 0.000 1.010 527 F HN 0.229 nan 8.300 nan 0.000 0.485 528 N N 0.156 119.043 118.700 0.311 0.000 2.512 528 N HA -0.120 4.619 4.740 -0.002 0.000 0.183 528 N C -0.197 175.393 175.510 0.133 0.000 1.073 528 N CA 0.576 53.764 53.050 0.231 0.000 0.911 528 N CB -0.364 38.242 38.487 0.199 0.000 0.964 528 N HN 0.304 nan 8.380 nan 0.000 0.447 529 D N 1.310 121.778 120.400 0.114 0.000 2.277 529 D HA 0.011 4.650 4.640 -0.002 0.000 0.249 529 D C 0.022 176.361 176.300 0.065 0.000 1.134 529 D CA -0.561 53.484 54.000 0.074 0.000 0.863 529 D CB 0.423 41.251 40.800 0.047 0.000 1.143 529 D HN 0.079 nan 8.370 nan 0.000 0.458 530 N N 2.267 121.009 118.700 0.070 0.000 3.193 530 N HA -0.061 4.678 4.740 -0.002 0.000 0.312 530 N C 0.260 175.737 175.510 -0.055 0.000 1.261 530 N CA -0.195 52.856 53.050 0.002 0.000 1.208 530 N CB -0.091 38.444 38.487 0.080 0.000 1.471 530 N HN 0.234 nan 8.380 nan 0.000 0.548 531 S N -0.699 114.958 115.700 -0.070 0.000 2.501 531 S HA 0.019 4.488 4.470 -0.002 0.000 0.220 531 S C 0.550 175.112 174.600 -0.064 0.000 0.997 531 S CA -0.031 58.140 58.200 -0.048 0.000 0.919 531 S CB -0.030 63.154 63.200 -0.027 0.000 0.778 531 S HN 0.683 nan 8.310 nan 0.000 0.523 532 K N -0.180 120.151 120.400 -0.115 0.000 2.579 532 K HA 0.498 4.817 4.320 -0.002 0.000 0.284 532 K C -1.319 175.181 176.600 -0.168 0.000 0.990 532 K CA -0.993 55.236 56.287 -0.097 0.000 0.880 532 K CB 0.949 33.415 32.500 -0.057 0.000 1.488 532 K HN 0.117 nan 8.250 nan 0.000 0.425 533 I N 1.404 121.913 120.570 -0.101 0.000 2.692 533 I HA 0.119 4.288 4.170 -0.002 0.000 0.284 533 I C -0.612 175.438 176.117 -0.113 0.000 1.159 533 I CA -0.015 61.210 61.300 -0.125 0.000 1.423 533 I CB 0.368 38.338 38.000 -0.050 0.000 1.380 533 I HN 0.556 nan 8.210 nan 0.000 0.580 534 R N 7.511 127.896 120.500 -0.192 0.000 2.673 534 R HA 0.517 4.856 4.340 -0.002 0.000 0.281 534 R C -1.217 175.022 176.300 -0.102 0.000 0.991 534 R CA -0.886 55.140 56.100 -0.122 0.000 0.896 534 R CB 2.251 32.430 30.300 -0.202 0.000 1.201 534 R HN 0.611 nan 8.270 nan 0.000 0.457 535 M N 3.249 122.828 119.600 -0.036 0.000 2.311 535 M HA 0.488 4.967 4.480 -0.002 0.000 0.325 535 M C -1.587 174.677 176.300 -0.060 0.000 1.061 535 M CA -0.820 54.441 55.300 -0.065 0.000 0.957 535 M CB 1.358 33.947 32.600 -0.017 0.000 1.646 535 M HN 0.545 nan 8.290 nan 0.000 0.434 536 I N 3.832 124.293 120.570 -0.181 0.000 2.411 536 I HA 0.304 4.473 4.170 -0.002 0.000 0.284 536 I C -0.426 175.668 176.117 -0.039 0.000 1.012 536 I CA -0.232 60.975 61.300 -0.156 0.000 1.119 536 I CB 1.726 39.422 38.000 -0.507 0.000 1.261 536 I HN 0.631 nan 8.210 nan 0.000 0.448 537 E N 5.933 126.160 120.200 0.045 0.000 2.152 537 E HA 0.413 4.762 4.350 -0.002 0.000 0.285 537 E C -1.184 175.497 176.600 0.135 0.000 1.043 537 E CA -0.475 55.978 56.400 0.089 0.000 0.839 537 E CB 0.973 30.748 29.700 0.126 0.000 1.069 537 E HN 0.406 nan 8.360 nan 0.000 0.399 538 V N 6.280 126.298 119.914 0.174 0.000 2.350 538 V HA 0.210 4.329 4.120 -0.002 0.000 0.276 538 V C 0.128 176.311 176.094 0.149 0.000 1.028 538 V CA -0.696 61.736 62.300 0.222 0.000 0.860 538 V CB 1.178 33.201 31.823 0.334 0.000 0.990 538 V HN 0.759 nan 8.190 nan 0.000 0.453 539 M N 6.872 126.544 119.600 0.119 0.000 2.105 539 M HA 0.524 5.003 4.480 -0.002 0.000 0.350 539 M C -0.695 175.635 176.300 0.050 0.000 1.308 539 M CA 0.104 55.451 55.300 0.077 0.000 1.108 539 M CB 0.368 33.004 32.600 0.060 0.000 1.622 539 M HN 0.431 nan 8.290 nan 0.000 0.468 540 L N 4.709 125.956 121.223 0.041 0.000 2.333 540 L HA 0.635 4.974 4.340 -0.002 0.000 0.263 540 L C -2.169 174.704 176.870 0.006 0.000 1.014 540 L CA -1.976 52.876 54.840 0.021 0.000 0.820 540 L CB 2.473 44.552 42.059 0.035 0.000 1.352 540 L HN 0.406 nan 8.230 nan 0.000 0.421 541 P HA 0.076 nan 4.420 nan 0.000 0.272 541 P C 0.763 178.037 177.300 -0.044 0.000 1.223 541 P CA -0.442 62.656 63.100 -0.004 0.000 0.784 541 P CB 0.802 32.517 31.700 0.026 0.000 0.923 542 V N 0.919 120.760 119.914 -0.121 0.000 2.332 542 V HA -0.224 3.895 4.120 -0.002 0.000 0.248 542 V C 1.350 177.164 176.094 -0.468 0.000 1.055 542 V CA 2.002 64.089 62.300 -0.354 0.000 1.038 542 V CB -1.057 30.426 31.823 -0.567 0.000 0.651 542 V HN 0.514 nan 8.190 nan 0.000 0.450 543 F N -0.785 119.169 119.950 0.007 0.000 2.664 543 F HA 0.327 4.853 4.527 -0.002 0.000 0.303 543 F C 0.709 176.513 175.800 0.007 0.000 1.092 543 F CA -0.930 57.072 58.000 0.002 0.000 1.305 543 F CB -0.043 38.951 39.000 -0.009 0.000 1.054 543 F HN 0.079 nan 8.300 nan 0.000 0.565 544 D N 1.506 121.978 120.400 0.119 0.000 2.351 544 D HA 0.530 5.169 4.640 -0.002 0.000 0.251 544 D C -0.373 175.982 176.300 0.092 0.000 1.137 544 D CA 0.315 54.372 54.000 0.095 0.000 0.879 544 D CB 0.958 41.798 40.800 0.067 0.000 1.181 544 D HN 0.202 nan 8.370 nan 0.000 0.448 545 A N 3.707 126.582 122.820 0.091 0.000 2.604 545 A HA 0.607 4.926 4.320 -0.002 0.000 0.295 545 A C -2.767 174.868 177.584 0.086 0.000 1.067 545 A CA -1.247 50.843 52.037 0.087 0.000 0.683 545 A CB 1.304 20.319 19.000 0.025 0.000 1.281 545 A HN 0.490 nan 8.150 nan 0.000 0.407 546 P HA 0.134 nan 4.420 nan 0.000 0.269 546 P C 0.228 177.529 177.300 0.002 0.000 1.209 546 P CA 0.192 63.334 63.100 0.071 0.000 0.776 546 P CB 0.872 32.588 31.700 0.028 0.000 0.876 547 Q N 3.062 122.866 119.800 0.007 0.000 2.124 547 Q HA -0.201 4.138 4.340 -0.002 0.000 0.202 547 Q C 1.747 177.722 176.000 -0.043 0.000 0.977 547 Q CA 2.047 57.841 55.803 -0.016 0.000 0.850 547 Q CB -0.715 28.021 28.738 -0.003 0.000 0.901 547 Q HN 0.505 nan 8.270 nan 0.000 0.429 548 N N -0.049 118.632 118.700 -0.032 0.000 2.223 548 N HA -0.192 4.547 4.740 -0.002 0.000 0.185 548 N C 1.653 177.097 175.510 -0.110 0.000 1.016 548 N CA 1.392 54.428 53.050 -0.024 0.000 0.863 548 N CB -0.628 37.880 38.487 0.035 0.000 0.983 548 N HN 0.340 nan 8.380 nan 0.000 0.429 549 L N 1.160 122.239 121.223 -0.240 0.000 2.072 549 L HA 0.035 4.374 4.340 -0.002 0.000 0.205 549 L C 2.290 178.922 176.870 -0.397 0.000 1.079 549 L CA 0.911 55.360 54.840 -0.652 0.000 0.752 549 L CB -0.635 40.974 42.059 -0.749 0.000 0.906 549 L HN -0.057 nan 8.230 nan 0.000 0.436 550 V N 0.063 119.853 119.914 -0.208 0.000 2.282 550 V HA -0.304 3.815 4.120 -0.002 0.000 0.249 550 V C 2.692 178.716 176.094 -0.117 0.000 1.057 550 V CA 2.080 64.304 62.300 -0.127 0.000 1.032 550 V CB -0.692 31.092 31.823 -0.065 0.000 0.645 550 V HN 0.485 nan 8.190 nan 0.000 0.447 551 E N -0.344 119.792 120.200 -0.107 0.000 2.047 551 E HA -0.259 4.090 4.350 -0.002 0.000 0.191 551 E C 2.262 178.811 176.600 -0.085 0.000 0.987 551 E CA 1.530 57.884 56.400 -0.076 0.000 0.799 551 E CB -0.228 29.439 29.700 -0.055 0.000 0.752 551 E HN 0.609 nan 8.360 nan 0.000 0.449 552 Q N 0.961 120.679 119.800 -0.137 0.000 2.084 552 Q HA -0.093 4.246 4.340 -0.002 0.000 0.202 552 Q C 1.932 177.866 176.000 -0.110 0.000 0.978 552 Q CA 1.896 57.629 55.803 -0.117 0.000 0.844 552 Q CB -0.435 28.196 28.738 -0.179 0.000 0.898 552 Q HN 0.220 nan 8.270 nan 0.000 0.426 553 A N 0.533 123.239 122.820 -0.189 0.000 1.908 553 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 553 A C 2.003 179.572 177.584 -0.026 0.000 1.181 553 A CA 1.950 53.920 52.037 -0.112 0.000 0.627 553 A CB -0.517 18.404 19.000 -0.131 0.000 0.818 553 A HN 0.439 nan 8.150 nan 0.000 0.445 554 K N -0.509 119.873 120.400 -0.030 0.000 2.057 554 K HA -0.027 4.292 4.320 -0.002 0.000 0.207 554 K C 1.857 178.466 176.600 0.014 0.000 1.049 554 K CA 1.383 57.669 56.287 -0.002 0.000 0.931 554 K CB -0.372 32.121 32.500 -0.011 0.000 0.714 554 K HN 0.471 nan 8.250 nan 0.000 0.440 555 L N 0.448 121.678 121.223 0.011 0.000 2.046 555 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 555 L C 2.419 179.318 176.870 0.049 0.000 1.077 555 L CA 1.278 56.134 54.840 0.028 0.000 0.747 555 L CB -0.659 41.413 42.059 0.020 0.000 0.896 555 L HN 0.207 nan 8.230 nan 0.000 0.432 556 T N -0.182 114.414 114.554 0.070 0.000 2.708 556 T HA -0.161 4.188 4.350 -0.002 0.000 0.266 556 T C 2.037 176.775 174.700 0.064 0.000 1.037 556 T CA 1.314 63.471 62.100 0.095 0.000 1.146 556 T CB -0.264 68.714 68.868 0.183 0.000 0.865 556 T HN 0.434 nan 8.240 nan 0.000 0.435 557 A N 1.554 124.409 122.820 0.058 0.000 1.892 557 A HA 0.019 4.338 4.320 -0.002 0.000 0.218 557 A C 2.631 180.239 177.584 0.040 0.000 1.188 557 A CA 2.098 54.167 52.037 0.054 0.000 0.631 557 A CB -1.170 17.878 19.000 0.081 0.000 0.822 557 A HN 0.523 nan 8.150 nan 0.000 0.447 558 A N -1.318 121.526 122.820 0.040 0.000 1.902 558 A HA -0.068 4.251 4.320 -0.002 0.000 0.217 558 A C 2.299 179.901 177.584 0.030 0.000 1.181 558 A CA 2.257 54.314 52.037 0.033 0.000 0.623 558 A CB -1.276 17.743 19.000 0.032 0.000 0.818 558 A HN 0.437 nan 8.150 nan 0.000 0.443 559 T N 0.946 115.523 114.554 0.039 0.000 2.720 559 T HA -0.141 4.208 4.350 -0.002 0.000 0.268 559 T C 1.755 176.468 174.700 0.021 0.000 1.037 559 T CA 1.654 63.778 62.100 0.041 0.000 1.144 559 T CB -0.394 68.512 68.868 0.063 0.000 0.864 559 T HN 0.526 nan 8.240 nan 0.000 0.444 560 N N 1.250 119.957 118.700 0.011 0.000 2.270 560 N HA 0.094 4.833 4.740 -0.002 0.000 0.181 560 N C 1.766 177.264 175.510 -0.019 0.000 1.016 560 N CA 0.954 53.997 53.050 -0.011 0.000 0.870 560 N CB -0.304 38.168 38.487 -0.026 0.000 0.979 560 N HN 0.425 nan 8.380 nan 0.000 0.431 561 A N 0.320 123.134 122.820 -0.011 0.000 2.238 561 A HA 0.035 4.354 4.320 -0.002 0.000 0.210 561 A C 1.044 178.627 177.584 -0.002 0.000 1.179 561 A CA -0.083 51.947 52.037 -0.011 0.000 0.827 561 A CB -0.008 18.992 19.000 -0.000 0.000 0.856 561 A HN 0.041 nan 8.150 nan 0.000 0.488 562 K N 1.415 121.816 120.400 0.003 0.000 2.412 562 K HA 0.101 4.420 4.320 -0.002 0.000 0.281 562 K C -0.178 176.421 176.600 -0.001 0.000 1.027 562 K CA 0.080 56.370 56.287 0.004 0.000 0.989 562 K CB 0.274 32.779 32.500 0.008 0.000 0.935 562 K HN 0.351 nan 8.250 nan 0.000 0.475 563 Q N 0.000 119.800 119.800 -0.001 0.000 2.315 563 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 563 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 563 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 563 Q HN 0.000 nan 8.270 nan 0.000 0.481