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 3ls8_1_A DATA FIRST_RESID 282 DATA SEQUENCE SDHDLKPNAA TRDQLNIIVS YPPTKQLTYE EQDLVWKFRY YLTNQEKALT DATA SEQUENCE KFLKCVNWDL PQEAKQALEL LGKWKPMDVE DSLELLSSHY TNPTVRRYAV DATA SEQUENCE ARLRQADDED LLMYLLQLVQ ALKYENFDDI KNGLXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXID SSQIITSPLP SXXXXXXXXX XXXXXXXXXX EQDLCTFLIS DATA SEQUENCE RACKNSTLAN YLYWYVIVEC EDQDTQQRDP KTHEMYLNVM RRFSQALLKG DATA SEQUENCE DKSVRVMRSL LAAQQTFVDR LVHLMKAVQR ESGNRKKKNE RLQALLGDNE DATA SEQUENCE KMNLSDVELI PLPLEPQVKI RGIIPETATL FKSALMPAQL FFKTEDGGKY DATA SEQUENCE PVIFKHGDDL RQDQLILQII SLMDKLLRKE NLDLKLTPYK VLATSTKHGF DATA SEQUENCE MQFIQSVPVA EVLDTEGSIQ NFFRKYAPSE NGPNGISAEV MDTYVKSCAG DATA SEQUENCE YCVITYILGV GDRHLDNLLL TKTGKLFHID FGYILGRDPK PLPPPMKLNK DATA SEQUENCE EMVEGMGGTQ SEQYQEFRKQ CYTAFLHLRR YSNLILNLFS LMVDANIPDI DATA SEQUENCE ALEPDKTVKK VQDKFRLDLS DEEAVHYMQS LIDESVHALF 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 282 S HA 0.000 nan 4.470 nan 0.000 0.327 282 S C 0.000 174.356 174.600 -0.407 0.000 1.055 282 S CA 0.000 58.033 58.200 -0.278 0.000 1.107 282 S CB 0.000 63.103 63.200 -0.162 0.000 0.593 283 D N 0.898 121.151 120.400 -0.244 0.000 2.203 283 D HA -0.159 4.488 4.640 0.010 0.000 0.199 283 D C 1.689 177.820 176.300 -0.283 0.000 0.997 283 D CA 2.138 56.014 54.000 -0.208 0.000 0.863 283 D CB -0.196 40.560 40.800 -0.073 0.000 0.928 283 D HN 0.655 nan 8.370 nan 0.000 0.458 284 H N -1.074 117.721 119.070 -0.459 0.000 2.495 284 H HA 0.030 4.593 4.556 0.011 0.000 0.287 284 H C 0.572 175.677 175.328 -0.371 0.000 1.033 284 H CA 0.931 56.477 56.048 -0.837 0.000 1.307 284 H CB 0.072 29.169 29.762 -1.109 0.000 1.401 284 H HN 0.111 nan 8.280 nan 0.000 0.555 285 D N 1.052 121.132 120.400 -0.533 0.000 2.350 285 D HA 0.146 4.792 4.640 0.010 0.000 0.213 285 D C 0.636 176.856 176.300 -0.134 0.000 1.031 285 D CA -0.092 53.740 54.000 -0.280 0.000 0.861 285 D CB 0.521 41.121 40.800 -0.333 0.000 0.926 285 D HN 0.303 nan 8.370 nan 0.000 0.520 286 L N 1.164 122.314 121.223 -0.121 0.000 2.462 286 L HA 0.105 4.451 4.340 0.010 0.000 0.272 286 L C 0.432 177.385 176.870 0.139 0.000 1.166 286 L CA 0.524 55.358 54.840 -0.011 0.000 0.880 286 L CB 0.344 42.320 42.059 -0.139 0.000 1.142 286 L HN -0.391 nan 8.230 nan 0.000 0.473 287 K N 4.850 125.321 120.400 0.119 0.000 2.426 287 K HA 0.436 4.762 4.320 0.010 0.000 0.254 287 K C -2.370 174.146 176.600 -0.140 0.000 0.936 287 K CA -1.524 54.755 56.287 -0.012 0.000 0.801 287 K CB 1.893 34.382 32.500 -0.018 0.000 1.139 287 K HN 0.317 nan 8.250 nan 0.000 0.424 288 P HA 0.064 nan 4.420 nan 0.000 0.279 288 P C -1.020 176.006 177.300 -0.456 0.000 1.239 288 P CA -0.547 62.081 63.100 -0.787 0.000 0.789 288 P CB 0.629 31.481 31.700 -1.413 0.000 0.933 289 N N 1.497 120.021 118.700 -0.293 0.000 2.294 289 N HA 0.069 4.815 4.740 0.010 0.000 0.248 289 N C 1.283 176.680 175.510 -0.189 0.000 1.300 289 N CA 0.066 53.006 53.050 -0.183 0.000 0.925 289 N CB -0.593 37.831 38.487 -0.106 0.000 1.188 289 N HN 0.363 nan 8.380 nan 0.000 0.512 290 A N 0.123 122.870 122.820 -0.122 0.000 1.873 290 A HA -0.140 4.186 4.320 0.010 0.000 0.218 290 A C 2.252 179.775 177.584 -0.102 0.000 1.193 290 A CA 2.996 54.974 52.037 -0.099 0.000 0.629 290 A CB -1.707 17.254 19.000 -0.065 0.000 0.826 290 A HN 0.943 nan 8.150 nan 0.000 0.447 291 A N -1.364 121.403 122.820 -0.089 0.000 1.908 291 A HA -0.100 4.226 4.320 0.010 0.000 0.218 291 A C 2.308 179.834 177.584 -0.096 0.000 1.181 291 A CA 2.399 54.392 52.037 -0.073 0.000 0.627 291 A CB -1.306 17.664 19.000 -0.051 0.000 0.818 291 A HN 0.476 nan 8.150 nan 0.000 0.445 292 T N -0.592 113.873 114.554 -0.147 0.000 2.867 292 T HA -0.089 4.267 4.350 0.010 0.000 0.268 292 T C 2.023 176.578 174.700 -0.242 0.000 1.057 292 T CA 1.290 63.266 62.100 -0.207 0.000 1.136 292 T CB -0.203 68.460 68.868 -0.342 0.000 0.874 292 T HN 0.484 nan 8.240 nan 0.000 0.466 293 R N 1.044 121.397 120.500 -0.245 0.000 2.081 293 R HA -0.091 4.255 4.340 0.010 0.000 0.235 293 R C 2.209 178.455 176.300 -0.089 0.000 1.131 293 R CA 1.506 57.504 56.100 -0.170 0.000 0.960 293 R CB -0.282 29.936 30.300 -0.136 0.000 0.856 293 R HN 0.394 nan 8.270 nan 0.000 0.436 294 D N 0.604 120.955 120.400 -0.082 0.000 2.104 294 D HA -0.179 4.467 4.640 0.010 0.000 0.194 294 D C 1.979 178.242 176.300 -0.063 0.000 0.994 294 D CA 1.347 55.311 54.000 -0.060 0.000 0.830 294 D CB -0.148 40.622 40.800 -0.051 0.000 0.959 294 D HN 0.338 nan 8.370 nan 0.000 0.452 295 Q N 0.150 119.912 119.800 -0.063 0.000 2.084 295 Q HA -0.070 4.276 4.340 0.010 0.000 0.202 295 Q C 2.579 178.542 176.000 -0.061 0.000 0.978 295 Q CA 0.702 56.474 55.803 -0.052 0.000 0.844 295 Q CB -0.085 28.637 28.738 -0.027 0.000 0.898 295 Q HN 0.289 nan 8.270 nan 0.000 0.426 296 L N 0.731 121.923 121.223 -0.051 0.000 2.046 296 L HA -0.212 4.134 4.340 0.010 0.000 0.208 296 L C 1.993 178.842 176.870 -0.036 0.000 1.077 296 L CA 0.768 55.598 54.840 -0.016 0.000 0.747 296 L CB -0.442 41.625 42.059 0.013 0.000 0.896 296 L HN 0.294 nan 8.230 nan 0.000 0.432 297 N N 0.030 118.703 118.700 -0.045 0.000 2.166 297 N HA -0.167 4.579 4.740 0.010 0.000 0.186 297 N C 1.781 177.218 175.510 -0.122 0.000 1.019 297 N CA 1.215 54.231 53.050 -0.057 0.000 0.856 297 N CB -0.135 38.326 38.487 -0.043 0.000 0.993 297 N HN 0.205 nan 8.380 nan 0.000 0.426 298 I N 1.478 121.951 120.570 -0.163 0.000 2.142 298 I HA -0.194 3.982 4.170 0.010 0.000 0.240 298 I C 2.257 178.017 176.117 -0.594 0.000 1.078 298 I CA 0.826 61.959 61.300 -0.278 0.000 1.343 298 I CB -1.019 36.851 38.000 -0.216 0.000 1.046 298 I HN 0.054 nan 8.210 nan 0.000 0.405 299 I N 0.216 120.461 120.570 -0.542 0.000 2.163 299 I HA -0.266 3.910 4.170 0.010 0.000 0.243 299 I C 2.521 178.433 176.117 -0.341 0.000 1.085 299 I CA 1.073 61.988 61.300 -0.642 0.000 1.347 299 I CB -0.430 37.471 38.000 -0.165 0.000 1.044 299 I HN -0.022 nan 8.210 nan 0.000 0.408 300 V N -0.153 119.669 119.914 -0.153 0.000 2.594 300 V HA -0.230 3.897 4.120 0.010 0.000 0.253 300 V C 2.226 178.290 176.094 -0.049 0.000 1.069 300 V CA 1.930 64.206 62.300 -0.040 0.000 1.082 300 V CB -0.455 31.373 31.823 0.008 0.000 0.680 300 V HN 0.366 nan 8.190 nan 0.000 0.469 301 S N -2.048 113.583 115.700 -0.115 0.000 2.562 301 S HA 0.121 4.597 4.470 0.010 0.000 0.221 301 S C 0.504 175.114 174.600 0.017 0.000 0.975 301 S CA -0.160 58.004 58.200 -0.061 0.000 0.918 301 S CB -0.231 62.924 63.200 -0.076 0.000 0.772 301 S HN 0.479 nan 8.310 nan 0.000 0.531 302 Y N 3.005 123.301 120.300 -0.007 0.000 2.652 302 Y HA 0.143 4.699 4.550 0.010 0.000 0.344 302 Y C -1.831 174.055 175.900 -0.024 0.000 1.254 302 Y CA -2.584 55.508 58.100 -0.015 0.000 1.480 302 Y CB -0.514 37.941 38.460 -0.008 0.000 1.345 302 Y HN 0.113 nan 8.280 nan 0.000 0.617 303 P HA 0.029 nan 4.420 nan 0.000 0.271 303 P C -2.094 175.230 177.300 0.039 0.000 1.233 303 P CA -1.284 61.844 63.100 0.046 0.000 0.789 303 P CB 0.422 32.127 31.700 0.009 0.000 0.951 304 P HA -0.094 nan 4.420 nan 0.000 0.226 304 P C 1.058 178.348 177.300 -0.016 0.000 1.153 304 P CA 1.469 64.578 63.100 0.015 0.000 0.777 304 P CB -0.537 31.172 31.700 0.014 0.000 0.794 305 T N -4.280 110.255 114.554 -0.032 0.000 3.065 305 T HA 0.096 4.452 4.350 0.010 0.000 0.252 305 T C 0.884 175.519 174.700 -0.108 0.000 1.099 305 T CA -0.091 61.969 62.100 -0.066 0.000 1.063 305 T CB -0.335 68.507 68.868 -0.044 0.000 0.948 305 T HN -0.102 nan 8.240 nan 0.000 0.506 306 K N 3.239 123.567 120.400 -0.121 0.000 2.378 306 K HA 0.086 4.412 4.320 0.010 0.000 0.288 306 K C 0.004 176.483 176.600 -0.201 0.000 1.057 306 K CA -0.112 56.047 56.287 -0.215 0.000 0.971 306 K CB 0.216 32.496 32.500 -0.367 0.000 0.975 306 K HN 0.097 nan 8.250 nan 0.000 0.475 307 Q N 3.824 123.503 119.800 -0.202 0.000 2.262 307 Q HA 0.055 4.402 4.340 0.010 0.000 0.272 307 Q C -0.458 175.442 176.000 -0.167 0.000 1.076 307 Q CA -0.212 55.483 55.803 -0.180 0.000 0.905 307 Q CB 0.365 29.000 28.738 -0.172 0.000 1.182 307 Q HN 0.419 nan 8.270 nan 0.000 0.390 308 L N 2.826 123.991 121.223 -0.097 0.000 2.410 308 L HA 0.071 4.417 4.340 0.010 0.000 0.273 308 L C 1.186 178.011 176.870 -0.074 0.000 1.152 308 L CA 0.431 55.260 54.840 -0.019 0.000 0.855 308 L CB 0.209 42.309 42.059 0.068 0.000 1.129 308 L HN 0.632 nan 8.230 nan 0.000 0.463 309 T N -0.208 114.317 114.554 -0.048 0.000 2.766 309 T HA 0.076 4.432 4.350 0.010 0.000 0.295 309 T C 1.285 175.970 174.700 -0.025 0.000 1.024 309 T CA -0.067 61.973 62.100 -0.100 0.000 1.018 309 T CB 0.289 69.143 68.868 -0.023 0.000 1.002 309 T HN 0.356 nan 8.240 nan 0.000 0.532 310 Y N -0.041 120.272 120.300 0.022 0.000 2.224 310 Y HA -0.022 4.534 4.550 0.010 0.000 0.289 310 Y C 2.735 178.660 175.900 0.041 0.000 1.146 310 Y CA 1.370 59.482 58.100 0.019 0.000 1.182 310 Y CB -0.668 37.794 38.460 0.003 0.000 0.983 310 Y HN 0.881 nan 8.280 nan 0.000 0.524 311 E N 0.447 120.766 120.200 0.199 0.000 2.077 311 E HA -0.227 4.129 4.350 0.010 0.000 0.193 311 E C 1.716 178.408 176.600 0.154 0.000 0.989 311 E CA 1.431 57.921 56.400 0.151 0.000 0.800 311 E CB 0.013 29.783 29.700 0.117 0.000 0.746 311 E HN 0.595 nan 8.360 nan 0.000 0.452 312 E N 0.230 120.521 120.200 0.151 0.000 2.072 312 E HA -0.205 4.151 4.350 0.010 0.000 0.191 312 E C 2.297 179.009 176.600 0.186 0.000 0.985 312 E CA 1.135 57.634 56.400 0.166 0.000 0.801 312 E CB -0.027 29.783 29.700 0.184 0.000 0.750 312 E HN 0.333 nan 8.360 nan 0.000 0.452 313 Q N 0.627 120.534 119.800 0.179 0.000 2.084 313 Q HA -0.193 4.153 4.340 0.010 0.000 0.202 313 Q C 1.737 177.869 176.000 0.220 0.000 0.978 313 Q CA 1.390 57.305 55.803 0.186 0.000 0.844 313 Q CB -0.029 28.809 28.738 0.167 0.000 0.898 313 Q HN 0.227 nan 8.270 nan 0.000 0.426 314 D N 0.537 121.055 120.400 0.197 0.000 2.117 314 D HA -0.146 4.500 4.640 0.010 0.000 0.197 314 D C 1.752 178.211 176.300 0.264 0.000 0.987 314 D CA 0.762 54.885 54.000 0.206 0.000 0.829 314 D CB -0.129 40.755 40.800 0.140 0.000 0.961 314 D HN 0.081 nan 8.370 nan 0.000 0.460 315 L N 0.176 121.548 121.223 0.248 0.000 2.056 315 L HA -0.097 4.249 4.340 0.010 0.000 0.207 315 L C 2.190 179.280 176.870 0.367 0.000 1.078 315 L CA 1.035 56.053 54.840 0.298 0.000 0.749 315 L CB -0.147 42.062 42.059 0.250 0.000 0.901 315 L HN -0.116 nan 8.230 nan 0.000 0.433 316 V N -1.139 118.977 119.914 0.337 0.000 2.427 316 V HA -0.291 3.835 4.120 0.010 0.000 0.248 316 V C 2.097 178.458 176.094 0.446 0.000 1.051 316 V CA 1.908 64.436 62.300 0.380 0.000 1.048 316 V CB -0.780 31.251 31.823 0.348 0.000 0.666 316 V HN 0.700 nan 8.190 nan 0.000 0.456 317 W N 1.366 122.807 121.300 0.235 0.000 2.355 317 W HA -0.222 4.443 4.660 0.009 0.000 0.309 317 W C 2.458 179.068 176.519 0.152 0.000 1.206 317 W CA 2.146 59.619 57.345 0.214 0.000 1.284 317 W CB -0.160 29.354 29.460 0.089 0.000 1.145 317 W HN 0.214 nan 8.180 nan 0.000 0.502 318 K N -0.209 120.256 120.400 0.109 0.000 2.103 318 K HA -0.225 4.101 4.320 0.010 0.000 0.207 318 K C 0.936 177.256 176.600 -0.467 0.000 1.048 318 K CA 1.558 57.715 56.287 -0.216 0.000 0.930 318 K CB -0.585 31.777 32.500 -0.229 0.000 0.716 318 K HN 0.046 nan 8.250 nan 0.000 0.444 319 F N 1.259 121.235 119.950 0.044 0.000 2.923 319 F HA 0.250 4.783 4.527 0.010 0.000 0.314 319 F C 1.282 177.117 175.800 0.058 0.000 1.196 319 F CA -0.612 57.421 58.000 0.056 0.000 1.320 319 F CB 0.419 39.456 39.000 0.062 0.000 0.953 319 F HN 0.003 nan 8.300 nan 0.000 0.505 320 R N -1.152 119.356 120.500 0.013 0.000 2.096 320 R HA -0.189 4.157 4.340 0.010 0.000 0.235 320 R C 1.027 177.072 176.300 -0.425 0.000 1.127 320 R CA 1.763 57.748 56.100 -0.191 0.000 0.968 320 R CB -0.972 29.064 30.300 -0.439 0.000 0.861 320 R HN 0.295 nan 8.270 nan 0.000 0.440 321 Y N 0.008 120.174 120.300 -0.223 0.000 2.314 321 Y HA -0.167 4.389 4.550 0.010 0.000 0.293 321 Y C 2.384 178.174 175.900 -0.182 0.000 1.129 321 Y CA 1.295 59.255 58.100 -0.233 0.000 1.201 321 Y CB -0.444 37.940 38.460 -0.126 0.000 0.999 321 Y HN 0.074 nan 8.280 nan 0.000 0.541 322 Y N 0.339 120.629 120.300 -0.016 0.000 2.181 322 Y HA -0.213 4.344 4.550 0.010 0.000 0.288 322 Y C 1.816 177.613 175.900 -0.171 0.000 1.146 322 Y CA 1.515 59.589 58.100 -0.044 0.000 1.164 322 Y CB -0.533 37.969 38.460 0.070 0.000 0.982 322 Y HN 0.029 nan 8.280 nan 0.000 0.515 323 L N 0.043 121.153 121.223 -0.188 0.000 2.465 323 L HA -0.127 4.219 4.340 0.010 0.000 0.224 323 L C 2.372 178.749 176.870 -0.822 0.000 1.145 323 L CA 1.270 55.943 54.840 -0.279 0.000 0.834 323 L CB -0.899 41.252 42.059 0.154 0.000 0.944 323 L HN 0.379 nan 8.230 nan 0.000 0.451 324 T N -3.909 109.832 114.554 -1.355 0.000 2.946 324 T HA -0.202 4.154 4.350 0.010 0.000 0.271 324 T C 1.581 175.612 174.700 -1.115 0.000 1.104 324 T CA 1.452 62.388 62.100 -1.939 0.000 1.114 324 T CB -0.389 67.781 68.868 -1.164 0.000 0.867 324 T HN 0.174 nan 8.240 nan 0.000 0.513 325 N N 1.250 119.547 118.700 -0.671 0.000 2.467 325 N HA 0.068 4.814 4.740 0.010 0.000 0.184 325 N C 0.075 175.436 175.510 -0.248 0.000 1.106 325 N CA 0.259 53.069 53.050 -0.400 0.000 0.892 325 N CB 0.025 38.285 38.487 -0.378 0.000 0.969 325 N HN 0.634 nan 8.380 nan 0.000 0.454 326 Q N 0.302 119.996 119.800 -0.176 0.000 2.363 326 Q HA 0.087 4.433 4.340 0.010 0.000 0.265 326 Q C 0.502 176.676 176.000 0.290 0.000 1.032 326 Q CA -0.467 55.354 55.803 0.030 0.000 0.746 326 Q CB 1.449 30.198 28.738 0.017 0.000 1.237 326 Q HN 0.316 nan 8.270 nan 0.000 0.475 327 E N 2.881 123.206 120.200 0.209 0.000 2.160 327 E HA -0.221 4.135 4.350 0.010 0.000 0.195 327 E C 0.617 177.310 176.600 0.156 0.000 0.991 327 E CA 1.268 57.812 56.400 0.241 0.000 0.810 327 E CB 0.173 29.957 29.700 0.141 0.000 0.742 327 E HN 0.320 nan 8.360 nan 0.000 0.466 328 K N 0.536 121.006 120.400 0.117 0.000 2.288 328 K HA 0.111 4.437 4.320 0.010 0.000 0.201 328 K C 1.994 178.641 176.600 0.078 0.000 1.048 328 K CA 0.914 57.242 56.287 0.067 0.000 0.956 328 K CB -0.095 32.430 32.500 0.041 0.000 0.746 328 K HN 0.249 nan 8.250 nan 0.000 0.461 329 A N 1.054 123.973 122.820 0.165 0.000 2.168 329 A HA -0.074 4.252 4.320 0.010 0.000 0.215 329 A C 1.990 179.598 177.584 0.039 0.000 1.152 329 A CA 0.498 52.655 52.037 0.199 0.000 0.716 329 A CB -0.256 18.961 19.000 0.362 0.000 0.794 329 A HN 0.169 nan 8.150 nan 0.000 0.465 330 L N 0.715 121.794 121.223 -0.239 0.000 2.017 330 L HA -0.142 4.204 4.340 0.010 0.000 0.208 330 L C 2.757 179.423 176.870 -0.341 0.000 1.073 330 L CA 2.995 57.347 54.840 -0.813 0.000 0.745 330 L CB -1.178 40.304 42.059 -0.961 0.000 0.894 330 L HN 0.548 nan 8.230 nan 0.000 0.432 331 T N -3.501 110.961 114.554 -0.152 0.000 2.833 331 T HA -0.174 4.183 4.350 0.010 0.000 0.269 331 T C 1.910 176.647 174.700 0.061 0.000 1.054 331 T CA 1.100 63.180 62.100 -0.035 0.000 1.135 331 T CB -0.395 68.473 68.868 0.000 0.000 0.869 331 T HN 0.190 nan 8.240 nan 0.000 0.466 332 K N 0.775 121.218 120.400 0.071 0.000 2.057 332 K HA 0.098 4.424 4.320 0.010 0.000 0.206 332 K C 1.845 178.542 176.600 0.162 0.000 1.050 332 K CA 0.870 57.235 56.287 0.130 0.000 0.935 332 K CB -1.062 31.528 32.500 0.150 0.000 0.715 332 K HN 0.521 nan 8.250 nan 0.000 0.439 333 F N 1.896 121.838 119.950 -0.014 0.000 2.134 333 F HA -0.115 4.417 4.527 0.009 0.000 0.299 333 F C 1.823 177.676 175.800 0.088 0.000 1.097 333 F CA 1.198 59.207 58.000 0.014 0.000 1.264 333 F CB -0.293 38.571 39.000 -0.227 0.000 1.001 333 F HN -0.122 nan 8.300 nan 0.000 0.479 334 L N -0.111 121.086 121.223 -0.044 0.000 2.275 334 L HA -0.157 4.189 4.340 0.010 0.000 0.215 334 L C 1.937 179.002 176.870 0.326 0.000 1.119 334 L CA 1.192 56.107 54.840 0.126 0.000 0.790 334 L CB -0.529 41.670 42.059 0.233 0.000 0.919 334 L HN 0.076 nan 8.230 nan 0.000 0.443 335 K N -0.773 119.756 120.400 0.215 0.000 2.444 335 K HA -0.020 4.306 4.320 0.010 0.000 0.193 335 K C 1.757 178.422 176.600 0.108 0.000 1.024 335 K CA 0.404 56.811 56.287 0.200 0.000 1.077 335 K CB 0.107 32.678 32.500 0.117 0.000 0.833 335 K HN 0.473 nan 8.250 nan 0.000 0.517 336 C N -1.716 117.591 119.300 0.011 0.000 2.926 336 C HA 0.312 4.778 4.460 0.010 0.000 0.272 336 C C 0.627 175.503 174.990 -0.190 0.000 1.249 336 C CA -0.828 58.184 59.018 -0.009 0.000 1.691 336 C CB -0.569 27.235 27.740 0.107 0.000 1.983 336 C HN -0.152 nan 8.230 nan 0.000 0.615 337 V N 4.587 124.274 119.914 -0.379 0.000 2.530 337 V HA 0.161 4.287 4.120 0.010 0.000 0.282 337 V C 0.336 176.007 176.094 -0.705 0.000 1.048 337 V CA 0.074 61.903 62.300 -0.784 0.000 0.997 337 V CB 0.500 31.501 31.823 -1.369 0.000 0.987 337 V HN 0.684 nan 8.190 nan 0.000 0.477 338 N N 3.979 122.292 118.700 -0.645 0.000 2.439 338 N HA 0.068 4.814 4.740 0.010 0.000 0.243 338 N C -0.037 175.240 175.510 -0.390 0.000 1.088 338 N CA -0.448 52.368 53.050 -0.389 0.000 0.940 338 N CB 0.548 38.861 38.487 -0.289 0.000 1.180 338 N HN 0.708 nan 8.380 nan 0.000 0.505 339 W N 1.424 122.642 121.300 -0.137 0.000 2.800 339 W HA 0.050 4.715 4.660 0.009 0.000 0.249 339 W C 1.241 177.710 176.519 -0.083 0.000 1.294 339 W CA -0.106 57.178 57.345 -0.101 0.000 1.402 339 W CB 0.156 29.560 29.460 -0.093 0.000 1.126 339 W HN 0.488 nan 8.180 nan 0.000 0.652 340 D N 0.067 120.513 120.400 0.077 0.000 2.269 340 D HA -0.029 4.617 4.640 0.010 0.000 0.208 340 D C 0.579 176.873 176.300 -0.011 0.000 0.963 340 D CA 0.841 54.858 54.000 0.028 0.000 0.864 340 D CB 0.008 40.806 40.800 -0.002 0.000 0.936 340 D HN 0.119 nan 8.370 nan 0.000 0.505 341 L N 1.986 123.173 121.223 -0.061 0.000 2.268 341 L HA 0.133 4.479 4.340 0.010 0.000 0.289 341 L C -1.551 175.289 176.870 -0.050 0.000 1.064 341 L CA -1.754 53.041 54.840 -0.075 0.000 0.824 341 L CB 1.843 43.820 42.059 -0.136 0.000 1.202 341 L HN -0.231 nan 8.230 nan 0.000 0.433 342 P HA -0.185 nan 4.420 nan 0.000 0.221 342 P C 0.974 178.283 177.300 0.015 0.000 1.145 342 P CA 0.876 63.987 63.100 0.017 0.000 0.795 342 P CB 0.184 31.897 31.700 0.022 0.000 0.775 343 Q N 0.364 120.162 119.800 -0.002 0.000 1.975 343 Q HA -0.198 4.148 4.340 0.010 0.000 0.205 343 Q C 2.096 178.114 176.000 0.030 0.000 0.990 343 Q CA 1.644 57.458 55.803 0.018 0.000 0.845 343 Q CB -0.905 27.837 28.738 0.006 0.000 0.913 343 Q HN 0.473 nan 8.270 nan 0.000 0.420 344 E N 0.678 120.845 120.200 -0.055 0.000 2.047 344 E HA -0.109 4.247 4.350 0.010 0.000 0.191 344 E C 2.033 178.574 176.600 -0.099 0.000 0.987 344 E CA 0.790 57.136 56.400 -0.091 0.000 0.799 344 E CB -0.154 29.252 29.700 -0.490 0.000 0.752 344 E HN 0.331 nan 8.360 nan 0.000 0.449 345 A N 1.717 124.440 122.820 -0.162 0.000 1.903 345 A HA -0.275 4.051 4.320 0.010 0.000 0.219 345 A C 2.225 179.849 177.584 0.067 0.000 1.191 345 A CA 2.192 54.173 52.037 -0.094 0.000 0.638 345 A CB -0.634 18.442 19.000 0.127 0.000 0.823 345 A HN 0.072 nan 8.150 nan 0.000 0.451 346 K N -0.848 119.604 120.400 0.087 0.000 2.097 346 K HA -0.125 4.201 4.320 0.010 0.000 0.205 346 K C 2.390 179.066 176.600 0.128 0.000 1.050 346 K CA 1.775 58.129 56.287 0.112 0.000 0.938 346 K CB -0.499 32.054 32.500 0.089 0.000 0.718 346 K HN 0.799 nan 8.250 nan 0.000 0.442 347 Q N -0.914 118.973 119.800 0.146 0.000 2.119 347 Q HA -0.035 4.311 4.340 0.010 0.000 0.201 347 Q C 2.078 178.205 176.000 0.212 0.000 0.972 347 Q CA 1.414 57.327 55.803 0.184 0.000 0.847 347 Q CB -0.337 28.554 28.738 0.254 0.000 0.903 347 Q HN 0.514 nan 8.270 nan 0.000 0.433 348 A N 0.847 123.811 122.820 0.239 0.000 1.902 348 A HA -0.153 4.173 4.320 0.010 0.000 0.217 348 A C 2.014 179.786 177.584 0.314 0.000 1.181 348 A CA 1.213 53.449 52.037 0.332 0.000 0.623 348 A CB -0.706 18.250 19.000 -0.073 0.000 0.818 348 A HN 0.453 nan 8.150 nan 0.000 0.443 349 L N -0.520 120.849 121.223 0.243 0.000 2.141 349 L HA -0.187 4.159 4.340 0.010 0.000 0.209 349 L C 2.657 179.618 176.870 0.153 0.000 1.094 349 L CA 1.647 56.615 54.840 0.213 0.000 0.763 349 L CB -0.604 41.580 42.059 0.207 0.000 0.908 349 L HN 0.665 nan 8.230 nan 0.000 0.437 350 E N 1.146 121.427 120.200 0.135 0.000 2.077 350 E HA -0.232 4.124 4.350 0.010 0.000 0.193 350 E C 2.287 178.931 176.600 0.073 0.000 0.989 350 E CA 1.277 57.735 56.400 0.097 0.000 0.800 350 E CB -0.061 29.693 29.700 0.089 0.000 0.746 350 E HN 0.509 nan 8.360 nan 0.000 0.452 351 L N 0.490 121.751 121.223 0.063 0.000 2.109 351 L HA -0.132 4.214 4.340 0.010 0.000 0.207 351 L C 2.740 179.689 176.870 0.131 0.000 1.086 351 L CA 0.365 55.198 54.840 -0.013 0.000 0.760 351 L CB -0.358 41.581 42.059 -0.200 0.000 0.910 351 L HN 0.242 nan 8.230 nan 0.000 0.437 352 L N 0.368 121.680 121.223 0.149 0.000 2.081 352 L HA -0.144 4.202 4.340 0.010 0.000 0.212 352 L C 2.246 179.145 176.870 0.048 0.000 1.080 352 L CA 2.184 57.038 54.840 0.023 0.000 0.754 352 L CB -0.948 41.071 42.059 -0.067 0.000 0.893 352 L HN 0.154 nan 8.230 nan 0.000 0.433 353 G N -1.512 107.353 108.800 0.107 0.000 2.448 353 G HA2 -0.154 3.812 3.960 0.010 0.000 0.218 353 G HA3 -0.154 3.812 3.960 0.010 0.000 0.218 353 G C 1.589 176.571 174.900 0.136 0.000 1.135 353 G CA 0.231 45.420 45.100 0.148 0.000 0.784 353 G HN 0.244 nan 8.290 nan 0.000 0.543 354 K N -0.712 119.747 120.400 0.099 0.000 2.379 354 K HA 0.067 4.393 4.320 0.010 0.000 0.194 354 K C 0.349 176.974 176.600 0.041 0.000 1.031 354 K CA -0.605 55.709 56.287 0.045 0.000 1.037 354 K CB 0.130 32.620 32.500 -0.016 0.000 0.824 354 K HN 0.289 nan 8.250 nan 0.000 0.516 355 W N 3.297 124.551 121.300 -0.078 0.000 2.181 355 W HA 0.008 4.673 4.660 0.009 0.000 0.335 355 W C 0.461 176.966 176.519 -0.024 0.000 1.310 355 W CA -0.093 57.194 57.345 -0.097 0.000 1.226 355 W CB 0.319 29.695 29.460 -0.140 0.000 1.155 355 W HN -0.122 nan 8.180 nan 0.000 0.565 356 K N 6.315 126.809 120.400 0.157 0.000 2.472 356 K HA 0.014 4.341 4.320 0.010 0.000 0.280 356 K C -2.073 174.705 176.600 0.297 0.000 1.028 356 K CA -0.949 55.439 56.287 0.168 0.000 1.045 356 K CB 0.206 32.747 32.500 0.070 0.000 0.902 356 K HN 0.002 nan 8.250 nan 0.000 0.478 357 P HA -0.111 nan 4.420 nan 0.000 0.261 357 P C -0.327 177.071 177.300 0.164 0.000 1.183 357 P CA 0.358 63.582 63.100 0.205 0.000 0.761 357 P CB 0.406 32.167 31.700 0.101 0.000 0.785 358 M N 1.393 121.102 119.600 0.182 0.000 2.226 358 M HA 0.295 4.781 4.480 0.010 0.000 0.324 358 M C -0.093 176.240 176.300 0.055 0.000 1.112 358 M CA 0.156 55.518 55.300 0.105 0.000 1.176 358 M CB 0.377 33.027 32.600 0.083 0.000 1.430 358 M HN 0.103 nan 8.290 nan 0.000 0.462 359 D N 1.398 121.820 120.400 0.036 0.000 2.357 359 D HA 0.078 4.724 4.640 0.010 0.000 0.242 359 D C 1.306 177.609 176.300 0.005 0.000 1.153 359 D CA -0.310 53.704 54.000 0.023 0.000 0.918 359 D CB 1.409 42.224 40.800 0.025 0.000 1.181 359 D HN 0.554 nan 8.370 nan 0.000 0.435 360 V N 1.370 121.291 119.914 0.012 0.000 2.255 360 V HA -0.284 3.842 4.120 0.010 0.000 0.247 360 V C 2.466 178.536 176.094 -0.040 0.000 1.051 360 V CA 2.329 64.632 62.300 0.005 0.000 1.018 360 V CB -0.621 31.248 31.823 0.077 0.000 0.641 360 V HN 0.726 nan 8.190 nan 0.000 0.445 361 E N 0.272 120.454 120.200 -0.030 0.000 2.114 361 E HA -0.352 4.004 4.350 0.010 0.000 0.199 361 E C 1.677 178.219 176.600 -0.096 0.000 1.008 361 E CA 2.254 58.596 56.400 -0.097 0.000 0.810 361 E CB -0.304 29.390 29.700 -0.010 0.000 0.739 361 E HN 0.636 nan 8.360 nan 0.000 0.456 362 D N 0.107 120.477 120.400 -0.050 0.000 2.224 362 D HA -0.100 4.546 4.640 0.010 0.000 0.205 362 D C 2.183 178.448 176.300 -0.058 0.000 0.965 362 D CA 1.434 55.409 54.000 -0.042 0.000 0.852 362 D CB -0.187 40.601 40.800 -0.020 0.000 0.947 362 D HN 0.323 nan 8.370 nan 0.000 0.494 363 S N 0.067 115.729 115.700 -0.063 0.000 2.419 363 S HA -0.125 4.351 4.470 0.010 0.000 0.233 363 S C 2.052 176.596 174.600 -0.094 0.000 1.016 363 S CA 0.550 58.706 58.200 -0.073 0.000 0.974 363 S CB -0.632 62.515 63.200 -0.088 0.000 0.786 363 S HN 0.264 nan 8.310 nan 0.000 0.492 364 L N 1.351 122.510 121.223 -0.106 0.000 2.191 364 L HA -0.075 4.271 4.340 0.010 0.000 0.212 364 L C 2.930 179.773 176.870 -0.044 0.000 1.103 364 L CA 1.791 56.575 54.840 -0.094 0.000 0.769 364 L CB -0.656 41.308 42.059 -0.159 0.000 0.908 364 L HN 0.471 nan 8.230 nan 0.000 0.438 365 E N 0.849 121.027 120.200 -0.038 0.000 2.110 365 E HA -0.216 4.141 4.350 0.010 0.000 0.193 365 E C 2.210 178.830 176.600 0.033 0.000 0.988 365 E CA 0.985 57.399 56.400 0.023 0.000 0.804 365 E CB -0.006 29.715 29.700 0.035 0.000 0.745 365 E HN 0.516 nan 8.360 nan 0.000 0.458 366 L N 0.556 121.682 121.223 -0.162 0.000 2.465 366 L HA -0.075 4.271 4.340 0.010 0.000 0.224 366 L C 1.936 178.732 176.870 -0.124 0.000 1.145 366 L CA 0.398 54.975 54.840 -0.439 0.000 0.834 366 L CB -0.130 41.654 42.059 -0.459 0.000 0.944 366 L HN 0.262 nan 8.230 nan 0.000 0.451 367 L N -0.820 120.401 121.223 -0.003 0.000 2.592 367 L HA 0.078 4.424 4.340 0.010 0.000 0.227 367 L C 1.588 178.547 176.870 0.148 0.000 1.127 367 L CA -0.290 54.595 54.840 0.075 0.000 0.884 367 L CB -0.046 42.052 42.059 0.065 0.000 1.065 367 L HN 0.234 nan 8.230 nan 0.000 0.457 368 S N -0.726 115.034 115.700 0.101 0.000 2.617 368 S HA -0.010 4.466 4.470 0.010 0.000 0.259 368 S C 1.555 175.950 174.600 -0.341 0.000 1.301 368 S CA 0.031 58.179 58.200 -0.085 0.000 0.984 368 S CB 1.116 64.296 63.200 -0.033 0.000 0.954 368 S HN 0.289 nan 8.310 nan 0.000 0.572 369 S N -0.463 114.704 115.700 -0.888 0.000 2.474 369 S HA -0.184 4.292 4.470 0.010 0.000 0.235 369 S C 1.658 176.067 174.600 -0.318 0.000 0.997 369 S CA 1.361 59.087 58.200 -0.791 0.000 0.949 369 S CB -0.999 61.696 63.200 -0.841 0.000 0.766 369 S HN 0.953 nan 8.310 nan 0.000 0.517 370 H N 0.683 119.545 119.070 -0.347 0.000 2.423 370 H HA 0.101 4.663 4.556 0.011 0.000 0.297 370 H C -0.429 174.597 175.328 -0.503 0.000 1.075 370 H CA 1.126 56.922 56.048 -0.419 0.000 1.342 370 H CB -0.166 29.280 29.762 -0.526 0.000 1.395 370 H HN 0.525 nan 8.280 nan 0.000 0.530 371 Y N 0.268 120.431 120.300 -0.228 0.000 2.367 371 Y HA 0.203 4.759 4.550 0.010 0.000 0.342 371 Y C 1.393 177.129 175.900 -0.273 0.000 0.979 371 Y CA 0.134 58.051 58.100 -0.306 0.000 1.161 371 Y CB 1.570 39.910 38.460 -0.201 0.000 1.155 371 Y HN 0.195 nan 8.280 nan 0.000 0.503 372 T N -2.168 112.252 114.554 -0.222 0.000 2.971 372 T HA 0.031 4.387 4.350 0.010 0.000 0.252 372 T C 0.544 175.133 174.700 -0.185 0.000 1.022 372 T CA -0.362 61.633 62.100 -0.175 0.000 0.980 372 T CB -0.011 68.743 68.868 -0.189 0.000 1.044 372 T HN 0.533 nan 8.240 nan 0.000 0.501 373 N N 3.311 121.831 118.700 -0.299 0.000 2.434 373 N HA 0.045 4.792 4.740 0.010 0.000 0.268 373 N C -1.802 173.612 175.510 -0.161 0.000 1.256 373 N CA -1.045 51.830 53.050 -0.292 0.000 0.914 373 N CB 1.493 39.630 38.487 -0.582 0.000 1.088 373 N HN 0.060 nan 8.380 nan 0.000 0.478 374 P HA -0.075 nan 4.420 nan 0.000 0.216 374 P C 1.045 178.335 177.300 -0.018 0.000 1.150 374 P CA 1.331 64.409 63.100 -0.038 0.000 0.837 374 P CB 0.191 31.882 31.700 -0.013 0.000 0.786 375 T N -0.911 113.640 114.554 -0.006 0.000 2.821 375 T HA -0.063 4.293 4.350 0.010 0.000 0.267 375 T C 1.849 176.570 174.700 0.036 0.000 1.046 375 T CA 0.940 63.063 62.100 0.037 0.000 1.139 375 T CB -0.898 68.015 68.868 0.074 0.000 0.871 375 T HN -0.102 nan 8.240 nan 0.000 0.454 376 V N 1.532 121.421 119.914 -0.041 0.000 2.343 376 V HA -0.157 3.969 4.120 0.010 0.000 0.247 376 V C 2.614 178.674 176.094 -0.058 0.000 1.051 376 V CA 1.606 63.853 62.300 -0.087 0.000 1.036 376 V CB -0.502 31.183 31.823 -0.229 0.000 0.654 376 V HN 0.387 nan 8.190 nan 0.000 0.451 377 R N -0.411 120.053 120.500 -0.060 0.000 2.090 377 R HA -0.036 4.310 4.340 0.010 0.000 0.228 377 R C 2.512 178.800 176.300 -0.020 0.000 1.110 377 R CA 1.005 57.080 56.100 -0.042 0.000 0.973 377 R CB -0.266 30.020 30.300 -0.023 0.000 0.869 377 R HN 0.474 nan 8.270 nan 0.000 0.440 378 R N -0.548 119.954 120.500 0.003 0.000 2.115 378 R HA -0.152 4.194 4.340 0.010 0.000 0.230 378 R C 2.003 178.303 176.300 0.000 0.000 1.111 378 R CA 1.256 57.356 56.100 0.001 0.000 0.976 378 R CB -0.308 30.005 30.300 0.022 0.000 0.870 378 R HN 0.280 nan 8.270 nan 0.000 0.445 379 Y N 1.405 121.660 120.300 -0.074 0.000 2.181 379 Y HA -0.242 4.313 4.550 0.009 0.000 0.288 379 Y C 2.348 178.179 175.900 -0.116 0.000 1.146 379 Y CA 1.438 59.492 58.100 -0.077 0.000 1.164 379 Y CB -0.245 38.177 38.460 -0.063 0.000 0.982 379 Y HN 0.051 nan 8.280 nan 0.000 0.515 380 A N -0.535 122.296 122.820 0.018 0.000 1.883 380 A HA -0.208 4.118 4.320 0.010 0.000 0.217 380 A C 2.323 179.774 177.584 -0.221 0.000 1.186 380 A CA 2.226 54.209 52.037 -0.090 0.000 0.624 380 A CB -1.398 17.551 19.000 -0.086 0.000 0.822 380 A HN 0.342 nan 8.150 nan 0.000 0.444 381 V N -0.166 119.607 119.914 -0.236 0.000 2.343 381 V HA -0.261 3.865 4.120 0.010 0.000 0.247 381 V C 3.047 178.861 176.094 -0.467 0.000 1.051 381 V CA 1.928 63.985 62.300 -0.404 0.000 1.036 381 V CB -1.234 30.417 31.823 -0.288 0.000 0.654 381 V HN 0.638 nan 8.190 nan 0.000 0.451 382 A N -0.093 122.526 122.820 -0.334 0.000 1.940 382 A HA -0.210 4.116 4.320 0.010 0.000 0.219 382 A C 2.358 179.741 177.584 -0.334 0.000 1.176 382 A CA 1.527 53.378 52.037 -0.310 0.000 0.631 382 A CB -0.411 18.404 19.000 -0.308 0.000 0.814 382 A HN 0.445 nan 8.150 nan 0.000 0.446 383 R N -0.479 119.784 120.500 -0.396 0.000 2.075 383 R HA 0.008 4.354 4.340 0.010 0.000 0.232 383 R C 2.094 178.272 176.300 -0.203 0.000 1.126 383 R CA 1.134 57.060 56.100 -0.290 0.000 0.963 383 R CB -0.966 29.173 30.300 -0.268 0.000 0.858 383 R HN 0.564 nan 8.270 nan 0.000 0.435 384 L N 0.307 121.364 121.223 -0.276 0.000 2.079 384 L HA -0.141 4.205 4.340 0.010 0.000 0.210 384 L C 2.755 179.531 176.870 -0.157 0.000 1.081 384 L CA 1.156 55.853 54.840 -0.238 0.000 0.752 384 L CB -0.374 41.417 42.059 -0.445 0.000 0.896 384 L HN 0.134 nan 8.230 nan 0.000 0.433 385 R N -0.366 119.960 120.500 -0.291 0.000 2.139 385 R HA -0.204 4.142 4.340 0.010 0.000 0.243 385 R C 2.257 178.601 176.300 0.073 0.000 1.145 385 R CA 1.259 57.384 56.100 0.042 0.000 0.976 385 R CB 0.034 30.326 30.300 -0.013 0.000 0.866 385 R HN 0.376 nan 8.270 nan 0.000 0.449 386 Q N -0.419 119.381 119.800 -0.000 0.000 2.378 386 Q HA 0.113 4.459 4.340 0.010 0.000 0.205 386 Q C 0.374 176.400 176.000 0.043 0.000 0.954 386 Q CA 0.744 56.556 55.803 0.015 0.000 0.901 386 Q CB 0.050 28.779 28.738 -0.015 0.000 0.981 386 Q HN 0.288 nan 8.270 nan 0.000 0.483 387 A N 2.817 125.678 122.820 0.069 0.000 2.498 387 A HA 0.130 4.457 4.320 0.010 0.000 0.239 387 A C -0.120 177.509 177.584 0.074 0.000 1.068 387 A CA -0.526 51.563 52.037 0.087 0.000 0.766 387 A CB 0.131 19.214 19.000 0.138 0.000 1.003 387 A HN 0.168 nan 8.150 nan 0.000 0.497 388 D N 1.567 121.991 120.400 0.041 0.000 2.361 388 D HA 0.094 4.740 4.640 0.010 0.000 0.239 388 D C 0.099 176.402 176.300 0.005 0.000 1.200 388 D CA -0.460 53.551 54.000 0.019 0.000 0.915 388 D CB 0.313 41.113 40.800 0.000 0.000 1.170 388 D HN 0.443 nan 8.370 nan 0.000 0.444 389 D N 0.001 120.398 120.400 -0.005 0.000 2.218 389 D HA -0.130 4.516 4.640 0.010 0.000 0.204 389 D C 1.550 177.815 176.300 -0.057 0.000 0.976 389 D CA 0.991 54.978 54.000 -0.022 0.000 0.853 389 D CB 0.079 40.866 40.800 -0.021 0.000 0.939 389 D HN 0.548 nan 8.370 nan 0.000 0.481 390 E N 0.283 120.442 120.200 -0.068 0.000 2.047 390 E HA -0.135 4.221 4.350 0.010 0.000 0.191 390 E C 1.488 177.977 176.600 -0.184 0.000 0.987 390 E CA 0.885 57.224 56.400 -0.102 0.000 0.799 390 E CB 0.066 29.718 29.700 -0.080 0.000 0.752 390 E HN 0.202 nan 8.360 nan 0.000 0.449 391 D N 0.682 120.960 120.400 -0.202 0.000 2.144 391 D HA -0.146 4.501 4.640 0.010 0.000 0.199 391 D C 1.823 177.764 176.300 -0.599 0.000 0.984 391 D CA 0.591 54.347 54.000 -0.405 0.000 0.834 391 D CB -0.168 40.505 40.800 -0.212 0.000 0.955 391 D HN 0.019 nan 8.370 nan 0.000 0.465 392 L N 0.243 121.323 121.223 -0.237 0.000 2.083 392 L HA -0.072 4.274 4.340 0.010 0.000 0.209 392 L C 1.979 178.777 176.870 -0.120 0.000 1.083 392 L CA 1.042 55.831 54.840 -0.084 0.000 0.752 392 L CB -0.458 41.632 42.059 0.050 0.000 0.899 392 L HN 0.042 nan 8.230 nan 0.000 0.433 393 L N -1.160 119.969 121.223 -0.157 0.000 2.141 393 L HA -0.150 4.197 4.340 0.010 0.000 0.209 393 L C 2.278 179.033 176.870 -0.193 0.000 1.094 393 L CA 1.627 56.383 54.840 -0.140 0.000 0.763 393 L CB -0.397 41.581 42.059 -0.136 0.000 0.908 393 L HN 0.274 nan 8.230 nan 0.000 0.437 394 M N -1.849 117.558 119.600 -0.321 0.000 2.279 394 M HA -0.197 4.289 4.480 0.010 0.000 0.264 394 M C 1.003 177.228 176.300 -0.125 0.000 1.062 394 M CA 1.515 56.630 55.300 -0.308 0.000 1.099 394 M CB -0.240 32.080 32.600 -0.467 0.000 1.394 394 M HN 0.243 nan 8.290 nan 0.000 0.426 395 Y N -1.555 118.731 120.300 -0.023 0.000 2.467 395 Y HA 0.154 4.710 4.550 0.010 0.000 0.250 395 Y C 1.595 177.496 175.900 0.002 0.000 1.155 395 Y CA -0.575 57.516 58.100 -0.016 0.000 1.249 395 Y CB -0.714 37.750 38.460 0.008 0.000 1.146 395 Y HN 0.074 nan 8.280 nan 0.000 0.524 396 L N 0.151 121.458 121.223 0.140 0.000 2.056 396 L HA -0.133 4.213 4.340 0.010 0.000 0.207 396 L C 2.155 179.102 176.870 0.128 0.000 1.078 396 L CA 1.397 56.339 54.840 0.170 0.000 0.749 396 L CB -0.773 41.407 42.059 0.202 0.000 0.901 396 L HN 0.247 nan 8.230 nan 0.000 0.433 397 L N -0.514 120.701 121.223 -0.012 0.000 2.043 397 L HA -0.277 4.069 4.340 0.010 0.000 0.212 397 L C 2.389 179.134 176.870 -0.208 0.000 1.075 397 L CA 1.894 56.488 54.840 -0.411 0.000 0.752 397 L CB -0.697 41.043 42.059 -0.531 0.000 0.891 397 L HN 0.382 nan 8.230 nan 0.000 0.432 398 Q N -0.957 118.788 119.800 -0.091 0.000 2.172 398 Q HA -0.038 4.308 4.340 0.010 0.000 0.200 398 Q C 2.200 178.212 176.000 0.021 0.000 0.964 398 Q CA 1.407 57.182 55.803 -0.046 0.000 0.855 398 Q CB -0.282 28.432 28.738 -0.039 0.000 0.918 398 Q HN 0.510 nan 8.270 nan 0.000 0.444 399 L N -0.777 120.483 121.223 0.063 0.000 2.093 399 L HA -0.130 4.216 4.340 0.010 0.000 0.208 399 L C 2.001 178.925 176.870 0.091 0.000 1.085 399 L CA 0.591 55.490 54.840 0.098 0.000 0.755 399 L CB -0.344 41.804 42.059 0.149 0.000 0.904 399 L HN 0.098 nan 8.230 nan 0.000 0.435 400 V N -0.647 119.318 119.914 0.084 0.000 2.407 400 V HA -0.253 3.873 4.120 0.010 0.000 0.248 400 V C 2.533 178.707 176.094 0.133 0.000 1.055 400 V CA 1.380 63.750 62.300 0.117 0.000 1.049 400 V CB -0.483 31.413 31.823 0.121 0.000 0.662 400 V HN 0.476 nan 8.190 nan 0.000 0.455 401 Q N 0.032 119.860 119.800 0.047 0.000 2.170 401 Q HA -0.082 4.264 4.340 0.010 0.000 0.203 401 Q C 2.392 178.351 176.000 -0.069 0.000 0.976 401 Q CA 1.720 57.539 55.803 0.027 0.000 0.858 401 Q CB -0.651 28.082 28.738 -0.008 0.000 0.907 401 Q HN 0.653 nan 8.270 nan 0.000 0.433 402 A N 0.661 123.482 122.820 0.002 0.000 2.121 402 A HA -0.074 4.252 4.320 0.010 0.000 0.218 402 A C 2.142 179.698 177.584 -0.046 0.000 1.154 402 A CA 0.531 52.591 52.037 0.038 0.000 0.679 402 A CB -0.606 18.485 19.000 0.153 0.000 0.795 402 A HN 0.308 nan 8.150 nan 0.000 0.458 403 L N -0.724 120.463 121.223 -0.061 0.000 2.187 403 L HA -0.216 4.130 4.340 0.010 0.000 0.213 403 L C 2.340 179.091 176.870 -0.199 0.000 1.100 403 L CA 1.427 56.195 54.840 -0.121 0.000 0.765 403 L CB -0.377 41.578 42.059 -0.175 0.000 0.904 403 L HN 0.364 nan 8.230 nan 0.000 0.437 404 K N -0.656 119.545 120.400 -0.333 0.000 2.211 404 K HA -0.172 4.154 4.320 0.010 0.000 0.204 404 K C 1.309 177.826 176.600 -0.137 0.000 1.047 404 K CA 1.284 57.401 56.287 -0.283 0.000 0.935 404 K CB -0.073 32.129 32.500 -0.496 0.000 0.728 404 K HN 0.303 nan 8.250 nan 0.000 0.452 405 Y N 0.966 121.327 120.300 0.101 0.000 2.457 405 Y HA 0.179 4.735 4.550 0.010 0.000 0.263 405 Y C 0.732 176.646 175.900 0.022 0.000 1.164 405 Y CA -0.325 57.796 58.100 0.035 0.000 1.274 405 Y CB -0.014 38.463 38.460 0.029 0.000 1.097 405 Y HN -0.099 nan 8.280 nan 0.000 0.523 406 E N 0.651 120.956 120.200 0.174 0.000 2.385 406 E HA 0.019 4.375 4.350 0.010 0.000 0.254 406 E C -0.195 176.486 176.600 0.135 0.000 1.228 406 E CA -0.465 56.016 56.400 0.134 0.000 0.956 406 E CB 0.558 30.324 29.700 0.110 0.000 1.116 406 E HN 0.051 nan 8.360 nan 0.000 0.507 407 N N 1.224 119.986 118.700 0.103 0.000 2.411 407 N HA -0.010 4.736 4.740 0.010 0.000 0.259 407 N C 0.418 176.070 175.510 0.236 0.000 1.103 407 N CA 0.017 53.119 53.050 0.086 0.000 0.954 407 N CB 0.192 38.702 38.487 0.039 0.000 1.085 407 N HN 0.207 nan 8.380 nan 0.000 0.485 408 F N 1.957 121.879 119.950 -0.045 0.000 2.146 408 F HA -0.077 4.455 4.527 0.009 0.000 0.298 408 F C 1.911 177.687 175.800 -0.039 0.000 1.096 408 F CA 0.500 58.465 58.000 -0.057 0.000 1.275 408 F CB -0.453 38.513 39.000 -0.058 0.000 1.008 408 F HN 0.456 nan 8.300 nan 0.000 0.480 409 D N 0.459 120.960 120.400 0.169 0.000 2.092 409 D HA -0.176 4.471 4.640 0.010 0.000 0.193 409 D C 1.819 178.155 176.300 0.060 0.000 0.994 409 D CA 1.595 55.646 54.000 0.086 0.000 0.828 409 D CB -0.505 40.327 40.800 0.053 0.000 0.963 409 D HN 0.174 nan 8.370 nan 0.000 0.450 410 D N 0.344 120.780 120.400 0.059 0.000 2.133 410 D HA -0.125 4.522 4.640 0.010 0.000 0.195 410 D C 2.282 178.603 176.300 0.035 0.000 0.997 410 D CA 0.452 54.478 54.000 0.043 0.000 0.840 410 D CB -0.337 40.489 40.800 0.043 0.000 0.947 410 D HN 0.293 nan 8.370 nan 0.000 0.452 411 I N 0.533 121.124 120.570 0.035 0.000 2.179 411 I HA -0.248 3.928 4.170 0.010 0.000 0.242 411 I C 2.448 178.559 176.117 -0.010 0.000 1.088 411 I CA 1.013 62.312 61.300 -0.001 0.000 1.357 411 I CB -0.156 37.814 38.000 -0.050 0.000 1.051 411 I HN -0.026 nan 8.210 nan 0.000 0.409 412 K N 1.084 121.481 120.400 -0.005 0.000 2.026 412 K HA -0.205 4.121 4.320 0.010 0.000 0.208 412 K C 1.832 178.436 176.600 0.006 0.000 1.048 412 K CA 1.791 58.074 56.287 -0.006 0.000 0.929 412 K CB -0.063 32.440 32.500 0.006 0.000 0.713 412 K HN 0.217 nan 8.250 nan 0.000 0.439 413 N N 0.359 119.068 118.700 0.015 0.000 2.443 413 N HA -0.093 4.653 4.740 0.010 0.000 0.184 413 N C 1.574 177.094 175.510 0.015 0.000 1.037 413 N CA 1.143 54.203 53.050 0.016 0.000 0.896 413 N CB -0.460 38.039 38.487 0.020 0.000 0.959 413 N HN 0.422 nan 8.380 nan 0.000 0.442 414 G N 0.265 109.074 108.800 0.015 0.000 2.559 414 G HA2 -0.032 3.935 3.960 0.010 0.000 0.216 414 G HA3 -0.032 3.935 3.960 0.010 0.000 0.216 414 G C 0.790 175.699 174.900 0.015 0.000 1.126 414 G CA 0.108 45.218 45.100 0.017 0.000 0.778 414 G HN 0.176 nan 8.290 nan 0.000 0.543 441 D N 3.929 124.357 120.400 0.048 0.000 2.336 441 D HA 0.171 4.817 4.640 0.010 0.000 0.249 441 D C 1.345 177.675 176.300 0.051 0.000 1.213 441 D CA 0.234 54.269 54.000 0.059 0.000 0.870 441 D CB 1.557 42.390 40.800 0.056 0.000 1.076 441 D HN 0.574 nan 8.370 nan 0.000 0.483 442 S N 2.275 118.008 115.700 0.054 0.000 2.383 442 S HA -0.241 4.235 4.470 0.010 0.000 0.229 442 S C 1.837 176.453 174.600 0.027 0.000 1.030 442 S CA 1.362 59.578 58.200 0.026 0.000 1.002 442 S CB -0.518 62.690 63.200 0.013 0.000 0.829 442 S HN 0.462 nan 8.310 nan 0.000 0.467 443 S N 0.917 116.650 115.700 0.054 0.000 2.515 443 S HA 0.015 4.491 4.470 0.010 0.000 0.231 443 S C 1.629 176.276 174.600 0.078 0.000 0.987 443 S CA 0.495 58.743 58.200 0.080 0.000 0.936 443 S CB -0.480 62.793 63.200 0.122 0.000 0.766 443 S HN 0.708 nan 8.310 nan 0.000 0.528 444 Q N -0.176 119.657 119.800 0.056 0.000 2.282 444 Q HA 0.391 4.737 4.340 0.010 0.000 0.206 444 Q C 1.477 177.491 176.000 0.023 0.000 0.878 444 Q CA -0.070 55.757 55.803 0.039 0.000 0.944 444 Q CB -0.039 28.720 28.738 0.035 0.000 1.100 444 Q HN 0.580 nan 8.270 nan 0.000 0.509 445 I N 0.148 120.734 120.570 0.027 0.000 2.179 445 I HA -0.267 3.909 4.170 0.010 0.000 0.242 445 I C 1.965 178.076 176.117 -0.009 0.000 1.088 445 I CA 1.051 62.358 61.300 0.012 0.000 1.357 445 I CB -0.017 37.994 38.000 0.018 0.000 1.051 445 I HN 0.216 nan 8.210 nan 0.000 0.409 446 I N 0.571 121.142 120.570 0.002 0.000 2.676 446 I HA -0.203 3.973 4.170 0.010 0.000 0.259 446 I C 2.389 178.451 176.117 -0.093 0.000 1.194 446 I CA 1.608 62.861 61.300 -0.078 0.000 1.473 446 I CB -0.333 37.580 38.000 -0.146 0.000 1.096 446 I HN 0.313 nan 8.210 nan 0.000 0.443 447 T N -3.968 110.558 114.554 -0.047 0.000 3.107 447 T HA 0.169 4.525 4.350 0.010 0.000 0.249 447 T C 0.920 175.602 174.700 -0.029 0.000 1.096 447 T CA 0.203 62.280 62.100 -0.038 0.000 1.012 447 T CB -0.258 68.604 68.868 -0.010 0.000 0.977 447 T HN 0.127 nan 8.240 nan 0.000 0.527 448 S N 3.486 119.169 115.700 -0.028 0.000 2.272 448 S HA 0.360 4.836 4.470 0.010 0.000 0.207 448 S C -2.575 172.007 174.600 -0.030 0.000 1.336 448 S CA -1.032 57.155 58.200 -0.022 0.000 1.259 448 S CB 0.498 63.692 63.200 -0.009 0.000 1.130 448 S HN 0.480 nan 8.310 nan 0.000 0.444 449 P HA 0.203 nan 4.420 nan 0.000 0.271 449 P C -0.607 176.673 177.300 -0.033 0.000 1.216 449 P CA -0.485 62.588 63.100 -0.045 0.000 0.771 449 P CB 0.604 32.270 31.700 -0.057 0.000 0.864 450 L N 5.737 126.943 121.223 -0.029 0.000 2.380 450 L HA 0.277 4.623 4.340 0.010 0.000 0.273 450 L C -1.098 175.758 176.870 -0.023 0.000 1.138 450 L CA -1.142 53.685 54.840 -0.022 0.000 0.832 450 L CB -0.845 41.203 42.059 -0.018 0.000 1.124 450 L HN 0.416 nan 8.230 nan 0.000 0.454 451 P HA 0.212 nan 4.420 nan 0.000 0.274 451 P C -0.803 176.486 177.300 -0.018 0.000 1.264 451 P CA -0.472 62.616 63.100 -0.019 0.000 0.795 451 P CB 0.506 32.197 31.700 -0.015 0.000 1.064 473 Q N 1.456 121.281 119.800 0.041 0.000 2.313 473 Q HA 0.160 4.507 4.340 0.010 0.000 0.266 473 Q C -0.145 175.884 176.000 0.047 0.000 0.989 473 Q CA 0.000 55.841 55.803 0.062 0.000 0.890 473 Q CB 0.456 29.260 28.738 0.111 0.000 1.200 473 Q HN 0.324 nan 8.270 nan 0.000 0.396 474 D N 1.265 121.700 120.400 0.058 0.000 2.478 474 D HA -0.021 4.625 4.640 0.010 0.000 0.269 474 D C 0.617 176.970 176.300 0.088 0.000 1.232 474 D CA -0.618 53.413 54.000 0.051 0.000 1.059 474 D CB 0.560 41.388 40.800 0.046 0.000 1.104 474 D HN 0.365 nan 8.370 nan 0.000 0.566 475 L N 0.089 121.360 121.223 0.079 0.000 2.056 475 L HA -0.057 4.289 4.340 0.010 0.000 0.207 475 L C 2.293 179.253 176.870 0.151 0.000 1.078 475 L CA 1.530 56.447 54.840 0.127 0.000 0.749 475 L CB -0.713 41.401 42.059 0.090 0.000 0.901 475 L HN 0.767 nan 8.230 nan 0.000 0.433 476 C N -0.729 118.618 119.300 0.078 0.000 2.413 476 C HA -0.208 4.258 4.460 0.010 0.000 0.277 476 C C 2.736 177.753 174.990 0.045 0.000 1.228 476 C CA 1.803 60.843 59.018 0.037 0.000 1.731 476 C CB -1.113 26.632 27.740 0.008 0.000 2.042 476 C HN 0.683 nan 8.230 nan 0.000 0.468 477 T N 0.531 115.128 114.554 0.070 0.000 2.746 477 T HA -0.159 4.197 4.350 0.010 0.000 0.267 477 T C 1.431 176.186 174.700 0.092 0.000 1.039 477 T CA 1.853 63.996 62.100 0.071 0.000 1.142 477 T CB -0.622 68.291 68.868 0.074 0.000 0.866 477 T HN 0.648 nan 8.240 nan 0.000 0.444 478 F N 1.950 121.898 119.950 -0.003 0.000 2.069 478 F HA -0.080 4.452 4.527 0.009 0.000 0.298 478 F C 1.926 177.719 175.800 -0.012 0.000 1.113 478 F CA 1.245 59.243 58.000 -0.004 0.000 1.214 478 F CB -0.612 38.386 39.000 -0.003 0.000 0.978 478 F HN 0.043 nan 8.300 nan 0.000 0.474 479 L N -0.145 120.982 121.223 -0.161 0.000 2.056 479 L HA -0.209 4.137 4.340 0.010 0.000 0.207 479 L C 2.552 179.235 176.870 -0.312 0.000 1.078 479 L CA 1.323 55.975 54.840 -0.313 0.000 0.749 479 L CB -0.666 41.333 42.059 -0.099 0.000 0.901 479 L HN 0.205 nan 8.230 nan 0.000 0.433 480 I N -1.001 119.444 120.570 -0.207 0.000 2.226 480 I HA -0.306 3.870 4.170 0.010 0.000 0.245 480 I C 2.837 178.909 176.117 -0.074 0.000 1.100 480 I CA 1.244 62.458 61.300 -0.144 0.000 1.374 480 I CB -0.228 37.769 38.000 -0.005 0.000 1.057 480 I HN 0.211 nan 8.210 nan 0.000 0.413 481 S N 0.571 116.206 115.700 -0.109 0.000 2.370 481 S HA -0.172 4.304 4.470 0.010 0.000 0.226 481 S C 2.246 176.757 174.600 -0.147 0.000 1.033 481 S CA 1.293 59.437 58.200 -0.092 0.000 1.011 481 S CB -0.111 63.047 63.200 -0.069 0.000 0.852 481 S HN 0.276 nan 8.310 nan 0.000 0.457 482 R N 0.704 121.019 120.500 -0.309 0.000 2.115 482 R HA 0.125 4.471 4.340 0.010 0.000 0.226 482 R C 2.515 178.722 176.300 -0.155 0.000 1.100 482 R CA 1.097 57.025 56.100 -0.286 0.000 0.980 482 R CB -1.056 28.934 30.300 -0.516 0.000 0.875 482 R HN 0.515 nan 8.270 nan 0.000 0.445 483 A N 0.517 123.253 122.820 -0.139 0.000 1.933 483 A HA -0.166 4.160 4.320 0.010 0.000 0.218 483 A C 2.488 180.115 177.584 0.072 0.000 1.175 483 A CA 1.452 53.474 52.037 -0.025 0.000 0.628 483 A CB -0.790 18.168 19.000 -0.069 0.000 0.814 483 A HN 0.390 nan 8.150 nan 0.000 0.444 484 C N -0.603 118.739 119.300 0.070 0.000 2.419 484 C HA -0.032 4.434 4.460 0.010 0.000 0.281 484 C C 2.305 177.303 174.990 0.014 0.000 1.336 484 C CA 1.246 60.299 59.018 0.058 0.000 1.770 484 C CB -0.990 26.777 27.740 0.045 0.000 1.929 484 C HN 0.563 nan 8.230 nan 0.000 0.509 485 K N 0.197 120.592 120.400 -0.008 0.000 2.374 485 K HA 0.088 4.414 4.320 0.010 0.000 0.196 485 K C 0.159 176.751 176.600 -0.013 0.000 1.023 485 K CA 0.165 56.444 56.287 -0.014 0.000 1.103 485 K CB 0.091 32.577 32.500 -0.023 0.000 0.848 485 K HN 0.310 nan 8.250 nan 0.000 0.528 486 N N 0.273 118.968 118.700 -0.008 0.000 2.599 486 N HA -0.010 4.736 4.740 0.010 0.000 0.283 486 N C 0.252 175.769 175.510 0.013 0.000 1.160 486 N CA -0.060 52.988 53.050 -0.004 0.000 0.869 486 N CB 1.516 39.995 38.487 -0.014 0.000 1.448 486 N HN -0.044 nan 8.380 nan 0.000 0.535 487 S N 1.456 117.160 115.700 0.007 0.000 2.423 487 S HA -0.106 4.370 4.470 0.010 0.000 0.231 487 S C 1.406 176.016 174.600 0.018 0.000 1.014 487 S CA 1.557 59.760 58.200 0.006 0.000 0.965 487 S CB -0.233 62.955 63.200 -0.020 0.000 0.785 487 S HN 0.491 nan 8.310 nan 0.000 0.495 488 T N 2.715 117.288 114.554 0.032 0.000 2.737 488 T HA 0.154 4.510 4.350 0.010 0.000 0.265 488 T C 1.706 176.498 174.700 0.154 0.000 1.038 488 T CA 1.255 63.404 62.100 0.082 0.000 1.144 488 T CB -0.504 68.418 68.868 0.090 0.000 0.866 488 T HN 0.278 nan 8.240 nan 0.000 0.434 489 L N 0.750 122.031 121.223 0.097 0.000 2.012 489 L HA -0.167 4.179 4.340 0.010 0.000 0.210 489 L C 2.992 179.910 176.870 0.081 0.000 1.073 489 L CA 1.407 56.296 54.840 0.082 0.000 0.748 489 L CB -0.610 41.452 42.059 0.004 0.000 0.891 489 L HN 0.261 nan 8.230 nan 0.000 0.431 490 A N -0.197 122.676 122.820 0.088 0.000 1.908 490 A HA -0.294 4.032 4.320 0.010 0.000 0.218 490 A C 1.994 179.696 177.584 0.197 0.000 1.181 490 A CA 2.412 54.564 52.037 0.193 0.000 0.627 490 A CB -0.808 18.323 19.000 0.219 0.000 0.818 490 A HN 0.491 nan 8.150 nan 0.000 0.445 491 N N -1.791 116.959 118.700 0.083 0.000 2.084 491 N HA -0.148 4.598 4.740 0.010 0.000 0.190 491 N C 1.540 177.046 175.510 -0.006 0.000 1.030 491 N CA 1.844 54.904 53.050 0.017 0.000 0.849 491 N CB -0.346 38.061 38.487 -0.133 0.000 1.012 491 N HN 0.566 nan 8.380 nan 0.000 0.423 492 Y N 0.032 120.316 120.300 -0.026 0.000 2.242 492 Y HA -0.051 4.505 4.550 0.010 0.000 0.291 492 Y C 1.956 177.662 175.900 -0.323 0.000 1.137 492 Y CA 0.517 58.423 58.100 -0.323 0.000 1.181 492 Y CB -0.531 37.676 38.460 -0.423 0.000 0.989 492 Y HN 0.103 nan 8.280 nan 0.000 0.527 493 L N -0.670 120.568 121.223 0.025 0.000 2.012 493 L HA -0.270 4.076 4.340 0.010 0.000 0.210 493 L C 2.248 179.124 176.870 0.011 0.000 1.073 493 L CA 1.831 56.659 54.840 -0.021 0.000 0.748 493 L CB -1.171 40.736 42.059 -0.254 0.000 0.891 493 L HN 0.347 nan 8.230 nan 0.000 0.431 494 Y N -1.286 119.026 120.300 0.020 0.000 2.070 494 Y HA -0.310 4.246 4.550 0.010 0.000 0.280 494 Y C 2.150 177.976 175.900 -0.124 0.000 1.148 494 Y CA 2.251 60.360 58.100 0.016 0.000 1.125 494 Y CB -0.686 37.706 38.460 -0.115 0.000 0.975 494 Y HN 0.239 nan 8.280 nan 0.000 0.492 495 W N -1.390 119.924 121.300 0.024 0.000 2.381 495 W HA -0.205 4.462 4.660 0.011 0.000 0.301 495 W C 2.183 178.712 176.519 0.017 0.000 1.205 495 W CA 1.024 58.355 57.345 -0.025 0.000 1.285 495 W CB -0.734 28.741 29.460 0.025 0.000 1.133 495 W HN 0.104 nan 8.180 nan 0.000 0.521 496 Y N -0.209 120.217 120.300 0.210 0.000 2.165 496 Y HA -0.216 4.340 4.550 0.010 0.000 0.286 496 Y C 2.323 178.177 175.900 -0.077 0.000 1.155 496 Y CA 0.675 58.822 58.100 0.078 0.000 1.164 496 Y CB -1.512 36.998 38.460 0.083 0.000 0.978 496 Y HN -0.203 nan 8.280 nan 0.000 0.513 497 V N -0.848 119.083 119.914 0.029 0.000 2.591 497 V HA -0.198 3.928 4.120 0.010 0.000 0.249 497 V C 2.239 178.210 176.094 -0.205 0.000 1.053 497 V CA 1.009 63.237 62.300 -0.119 0.000 1.068 497 V CB -0.616 31.172 31.823 -0.058 0.000 0.689 497 V HN 0.214 nan 8.190 nan 0.000 0.462 498 I N -0.140 120.275 120.570 -0.258 0.000 2.315 498 I HA -0.148 4.028 4.170 0.010 0.000 0.248 498 I C 2.221 178.291 176.117 -0.080 0.000 1.117 498 I CA 1.431 62.583 61.300 -0.246 0.000 1.404 498 I CB -0.177 37.554 38.000 -0.447 0.000 1.071 498 I HN 0.072 nan 8.210 nan 0.000 0.419 499 V N 0.491 120.398 119.914 -0.012 0.000 2.427 499 V HA -0.202 3.924 4.120 0.010 0.000 0.248 499 V C 2.447 178.478 176.094 -0.105 0.000 1.051 499 V CA 1.517 63.815 62.300 -0.004 0.000 1.048 499 V CB -0.737 31.122 31.823 0.061 0.000 0.666 499 V HN 0.374 nan 8.190 nan 0.000 0.456 500 E N -0.510 119.539 120.200 -0.252 0.000 2.106 500 E HA -0.189 4.167 4.350 0.010 0.000 0.192 500 E C 2.291 178.747 176.600 -0.239 0.000 0.984 500 E CA 1.552 57.680 56.400 -0.453 0.000 0.806 500 E CB -0.707 28.221 29.700 -1.285 0.000 0.750 500 E HN 0.612 nan 8.360 nan 0.000 0.458 501 C N 0.701 119.906 119.300 -0.159 0.000 2.425 501 C HA -0.082 4.384 4.460 0.010 0.000 0.277 501 C C 2.512 177.590 174.990 0.147 0.000 1.280 501 C CA 0.573 59.601 59.018 0.017 0.000 1.744 501 C CB -0.677 27.043 27.740 -0.034 0.000 1.989 501 C HN 0.447 nan 8.230 nan 0.000 0.491 502 E N 0.291 120.520 120.200 0.048 0.000 2.371 502 E HA -0.052 4.304 4.350 0.010 0.000 0.194 502 E C 0.429 177.039 176.600 0.016 0.000 1.012 502 E CA 0.035 56.463 56.400 0.047 0.000 0.860 502 E CB -0.068 29.650 29.700 0.030 0.000 0.811 502 E HN 0.460 nan 8.360 nan 0.000 0.502 503 D N 0.862 121.265 120.400 0.006 0.000 2.389 503 D HA -0.068 4.578 4.640 0.010 0.000 0.263 503 D C 0.396 176.683 176.300 -0.022 0.000 1.255 503 D CA 0.512 54.504 54.000 -0.013 0.000 0.914 503 D CB 0.850 41.638 40.800 -0.021 0.000 1.116 503 D HN 0.148 nan 8.370 nan 0.000 0.502 504 Q N 2.286 122.066 119.800 -0.034 0.000 2.311 504 Q HA -0.076 4.270 4.340 0.010 0.000 0.203 504 Q C 0.889 176.865 176.000 -0.039 0.000 0.954 504 Q CA 0.578 56.350 55.803 -0.051 0.000 0.885 504 Q CB 0.469 29.184 28.738 -0.038 0.000 0.963 504 Q HN 0.531 nan 8.270 nan 0.000 0.471 505 D N -0.029 120.359 120.400 -0.020 0.000 2.117 505 D HA -0.103 4.544 4.640 0.010 0.000 0.198 505 D C 1.734 178.038 176.300 0.006 0.000 0.982 505 D CA 1.373 55.369 54.000 -0.006 0.000 0.828 505 D CB -0.136 40.664 40.800 0.001 0.000 0.967 505 D HN 0.156 nan 8.370 nan 0.000 0.464 506 T N 1.315 115.880 114.554 0.019 0.000 2.746 506 T HA -0.159 4.197 4.350 0.010 0.000 0.267 506 T C 2.026 176.745 174.700 0.032 0.000 1.039 506 T CA 1.077 63.212 62.100 0.057 0.000 1.142 506 T CB -0.204 68.729 68.868 0.109 0.000 0.866 506 T HN 0.222 nan 8.240 nan 0.000 0.444 507 Q N 0.442 120.204 119.800 -0.064 0.000 2.096 507 Q HA -0.111 4.236 4.340 0.010 0.000 0.204 507 Q C 2.624 178.580 176.000 -0.074 0.000 0.982 507 Q CA 1.121 56.816 55.803 -0.180 0.000 0.850 507 Q CB -0.066 28.473 28.738 -0.331 0.000 0.901 507 Q HN 0.475 nan 8.270 nan 0.000 0.422 508 Q N -0.408 119.366 119.800 -0.044 0.000 2.331 508 Q HA 0.001 4.347 4.340 0.010 0.000 0.203 508 Q C 1.584 177.585 176.000 0.003 0.000 0.944 508 Q CA 0.882 56.673 55.803 -0.020 0.000 0.892 508 Q CB 0.363 29.091 28.738 -0.018 0.000 0.983 508 Q HN 0.351 nan 8.270 nan 0.000 0.482 509 R N -0.347 120.162 120.500 0.016 0.000 2.310 509 R HA 0.117 4.463 4.340 0.010 0.000 0.199 509 R C -0.097 176.232 176.300 0.048 0.000 0.891 509 R CA 0.300 56.417 56.100 0.029 0.000 1.060 509 R CB 0.912 31.230 30.300 0.030 0.000 1.188 509 R HN 0.024 nan 8.270 nan 0.000 0.607 510 D N 1.375 121.814 120.400 0.066 0.000 2.513 510 D HA 0.135 4.781 4.640 0.010 0.000 0.295 510 D C -2.061 174.315 176.300 0.126 0.000 1.202 510 D CA -1.266 52.793 54.000 0.098 0.000 0.849 510 D CB 1.675 42.545 40.800 0.117 0.000 1.116 510 D HN -0.050 nan 8.370 nan 0.000 0.502 511 P HA -0.194 nan 4.420 nan 0.000 0.215 511 P C 1.372 178.772 177.300 0.167 0.000 1.153 511 P CA 0.999 64.177 63.100 0.131 0.000 0.853 511 P CB 0.764 32.518 31.700 0.091 0.000 0.788 512 K N -0.567 119.933 120.400 0.166 0.000 2.044 512 K HA -0.113 4.213 4.320 0.010 0.000 0.210 512 K C 2.271 178.978 176.600 0.178 0.000 1.049 512 K CA 2.141 58.560 56.287 0.220 0.000 0.927 512 K CB -0.981 31.701 32.500 0.303 0.000 0.713 512 K HN 0.138 nan 8.250 nan 0.000 0.443 513 T N -0.173 114.516 114.554 0.226 0.000 2.746 513 T HA -0.183 4.173 4.350 0.010 0.000 0.267 513 T C 1.679 176.391 174.700 0.019 0.000 1.039 513 T CA 1.712 63.852 62.100 0.067 0.000 1.142 513 T CB -0.383 68.601 68.868 0.193 0.000 0.866 513 T HN 0.395 nan 8.240 nan 0.000 0.444 514 H N 1.616 120.721 119.070 0.058 0.000 2.352 514 H HA -0.062 4.500 4.556 0.011 0.000 0.299 514 H C 2.217 177.553 175.328 0.013 0.000 1.097 514 H CA 1.687 57.779 56.048 0.072 0.000 1.311 514 H CB -0.031 29.763 29.762 0.053 0.000 1.377 514 H HN 0.242 nan 8.280 nan 0.000 0.504 515 E N 0.395 120.512 120.200 -0.138 0.000 2.051 515 E HA -0.190 4.166 4.350 0.010 0.000 0.192 515 E C 2.384 178.809 176.600 -0.292 0.000 0.991 515 E CA 1.021 57.299 56.400 -0.204 0.000 0.799 515 E CB -0.411 29.251 29.700 -0.064 0.000 0.748 515 E HN 0.540 nan 8.360 nan 0.000 0.449 516 M N 0.303 119.632 119.600 -0.452 0.000 2.106 516 M HA -0.211 4.275 4.480 0.010 0.000 0.259 516 M C 1.866 177.884 176.300 -0.470 0.000 1.068 516 M CA 1.648 56.545 55.300 -0.673 0.000 1.100 516 M CB -0.543 31.159 32.600 -1.496 0.000 1.351 516 M HN 0.048 nan 8.290 nan 0.000 0.404 517 Y N 0.458 120.548 120.300 -0.350 0.000 2.293 517 Y HA -0.102 4.455 4.550 0.011 0.000 0.291 517 Y C 2.381 178.144 175.900 -0.228 0.000 1.137 517 Y CA 1.204 59.154 58.100 -0.250 0.000 1.202 517 Y CB -0.663 37.680 38.460 -0.195 0.000 0.990 517 Y HN 0.214 nan 8.280 nan 0.000 0.537 518 L N -0.267 120.865 121.223 -0.152 0.000 2.012 518 L HA -0.301 4.045 4.340 0.010 0.000 0.210 518 L C 2.013 178.830 176.870 -0.088 0.000 1.073 518 L CA 1.436 56.186 54.840 -0.150 0.000 0.748 518 L CB -0.486 41.439 42.059 -0.223 0.000 0.891 518 L HN 0.248 nan 8.230 nan 0.000 0.431 519 N N -0.503 118.128 118.700 -0.116 0.000 2.166 519 N HA -0.143 4.604 4.740 0.010 0.000 0.186 519 N C 1.796 177.278 175.510 -0.047 0.000 1.019 519 N CA 1.122 54.123 53.050 -0.082 0.000 0.856 519 N CB -0.415 38.007 38.487 -0.108 0.000 0.993 519 N HN 0.129 nan 8.380 nan 0.000 0.426 520 V N 1.131 121.010 119.914 -0.059 0.000 2.343 520 V HA -0.196 3.930 4.120 0.010 0.000 0.247 520 V C 2.323 178.458 176.094 0.069 0.000 1.051 520 V CA 1.387 63.681 62.300 -0.010 0.000 1.036 520 V CB -0.424 31.389 31.823 -0.015 0.000 0.654 520 V HN 0.227 nan 8.190 nan 0.000 0.451 521 M N -0.046 119.593 119.600 0.066 0.000 2.229 521 M HA -0.089 4.397 4.480 0.010 0.000 0.264 521 M C 2.132 178.497 176.300 0.107 0.000 1.063 521 M CA 1.695 57.066 55.300 0.119 0.000 1.114 521 M CB -0.570 32.050 32.600 0.034 0.000 1.387 521 M HN 0.143 nan 8.290 nan 0.000 0.420 522 R N -0.854 119.675 120.500 0.049 0.000 2.090 522 R HA 0.002 4.349 4.340 0.010 0.000 0.228 522 R C 2.192 178.519 176.300 0.045 0.000 1.110 522 R CA 0.871 56.989 56.100 0.029 0.000 0.973 522 R CB -0.343 29.959 30.300 0.004 0.000 0.869 522 R HN 0.377 nan 8.270 nan 0.000 0.440 523 R N 0.215 120.753 120.500 0.065 0.000 2.075 523 R HA -0.100 4.246 4.340 0.010 0.000 0.232 523 R C 2.093 178.486 176.300 0.154 0.000 1.126 523 R CA 0.984 57.132 56.100 0.080 0.000 0.963 523 R CB -0.615 29.723 30.300 0.063 0.000 0.858 523 R HN 0.172 nan 8.270 nan 0.000 0.435 524 F N 1.615 121.561 119.950 -0.007 0.000 2.113 524 F HA -0.142 4.390 4.527 0.009 0.000 0.297 524 F C 2.579 178.377 175.800 -0.003 0.000 1.103 524 F CA 1.352 59.351 58.000 -0.001 0.000 1.248 524 F CB -0.902 38.106 39.000 0.014 0.000 0.999 524 F HN -0.073 nan 8.300 nan 0.000 0.475 525 S N -0.226 115.434 115.700 -0.067 0.000 2.359 525 S HA -0.305 4.171 4.470 0.010 0.000 0.224 525 S C 2.209 176.750 174.600 -0.098 0.000 1.035 525 S CA 1.738 59.837 58.200 -0.168 0.000 1.018 525 S CB -0.671 62.475 63.200 -0.090 0.000 0.876 525 S HN 0.661 nan 8.310 nan 0.000 0.448 526 Q N 0.217 120.000 119.800 -0.027 0.000 2.045 526 Q HA -0.165 4.181 4.340 0.010 0.000 0.206 526 Q C 2.226 178.219 176.000 -0.011 0.000 0.991 526 Q CA 1.821 57.616 55.803 -0.014 0.000 0.851 526 Q CB -0.534 28.209 28.738 0.009 0.000 0.911 526 Q HN 0.663 nan 8.270 nan 0.000 0.418 527 A N 0.709 123.541 122.820 0.019 0.000 1.902 527 A HA -0.152 4.174 4.320 0.010 0.000 0.217 527 A C 2.098 179.677 177.584 -0.009 0.000 1.181 527 A CA 1.256 53.310 52.037 0.029 0.000 0.623 527 A CB -0.733 18.320 19.000 0.088 0.000 0.818 527 A HN 0.468 nan 8.150 nan 0.000 0.443 528 L N -0.760 120.424 121.223 -0.063 0.000 2.079 528 L HA -0.186 4.160 4.340 0.010 0.000 0.210 528 L C 2.448 179.262 176.870 -0.092 0.000 1.081 528 L CA 1.123 55.893 54.840 -0.117 0.000 0.752 528 L CB -0.480 41.418 42.059 -0.268 0.000 0.896 528 L HN 0.377 nan 8.230 nan 0.000 0.433 529 L N -0.767 120.405 121.223 -0.085 0.000 2.217 529 L HA -0.142 4.204 4.340 0.010 0.000 0.211 529 L C 2.431 179.276 176.870 -0.042 0.000 1.107 529 L CA 0.889 55.690 54.840 -0.065 0.000 0.783 529 L CB -0.355 41.668 42.059 -0.061 0.000 0.919 529 L HN 0.171 nan 8.230 nan 0.000 0.442 530 K N 0.271 120.653 120.400 -0.030 0.000 2.288 530 K HA 0.003 4.330 4.320 0.010 0.000 0.201 530 K C 1.242 177.832 176.600 -0.017 0.000 1.048 530 K CA 0.499 56.776 56.287 -0.018 0.000 0.956 530 K CB -0.090 32.406 32.500 -0.007 0.000 0.746 530 K HN 0.328 nan 8.250 nan 0.000 0.461 531 G N 1.773 110.559 108.800 -0.022 0.000 2.563 531 G HA2 0.047 4.013 3.960 0.010 0.000 0.283 531 G HA3 0.047 4.013 3.960 0.010 0.000 0.283 531 G C -0.399 174.489 174.900 -0.021 0.000 1.309 531 G CA -0.525 44.564 45.100 -0.018 0.000 1.022 531 G HN 0.190 nan 8.290 nan 0.000 0.501 532 D N -1.250 119.139 120.400 -0.018 0.000 2.393 532 D HA 0.032 4.678 4.640 0.010 0.000 0.246 532 D C 1.429 177.714 176.300 -0.026 0.000 1.275 532 D CA -0.519 53.469 54.000 -0.019 0.000 0.979 532 D CB 0.705 41.496 40.800 -0.015 0.000 1.101 532 D HN 0.427 nan 8.370 nan 0.000 0.505 533 K N -0.333 120.052 120.400 -0.025 0.000 2.059 533 K HA -0.272 4.055 4.320 0.010 0.000 0.212 533 K C 2.020 178.600 176.600 -0.033 0.000 1.050 533 K CA 1.818 58.088 56.287 -0.029 0.000 0.927 533 K CB -0.425 32.060 32.500 -0.025 0.000 0.714 533 K HN 0.377 nan 8.250 nan 0.000 0.447 534 S N -0.088 115.595 115.700 -0.029 0.000 2.378 534 S HA -0.177 4.299 4.470 0.010 0.000 0.229 534 S C 1.907 176.485 174.600 -0.037 0.000 1.052 534 S CA 1.948 60.130 58.200 -0.030 0.000 1.084 534 S CB -0.386 62.800 63.200 -0.023 0.000 0.950 534 S HN 0.263 nan 8.310 nan 0.000 0.440 535 V N 2.045 121.937 119.914 -0.036 0.000 2.358 535 V HA -0.075 4.051 4.120 0.010 0.000 0.246 535 V C 2.648 178.700 176.094 -0.070 0.000 1.047 535 V CA 1.974 64.247 62.300 -0.045 0.000 1.035 535 V CB -0.732 31.070 31.823 -0.034 0.000 0.658 535 V HN 0.448 nan 8.190 nan 0.000 0.452 536 R N -0.405 120.056 120.500 -0.064 0.000 2.115 536 R HA -0.089 4.257 4.340 0.010 0.000 0.230 536 R C 2.208 178.459 176.300 -0.082 0.000 1.111 536 R CA 1.099 57.154 56.100 -0.076 0.000 0.976 536 R CB -0.501 29.763 30.300 -0.060 0.000 0.870 536 R HN 0.389 nan 8.270 nan 0.000 0.445 537 V N 1.394 121.266 119.914 -0.070 0.000 2.358 537 V HA -0.261 3.865 4.120 0.010 0.000 0.246 537 V C 2.372 178.412 176.094 -0.090 0.000 1.047 537 V CA 1.627 63.885 62.300 -0.071 0.000 1.035 537 V CB -0.356 31.432 31.823 -0.057 0.000 0.658 537 V HN 0.328 nan 8.190 nan 0.000 0.452 538 M N -0.457 119.088 119.600 -0.092 0.000 2.108 538 M HA -0.223 4.263 4.480 0.010 0.000 0.261 538 M C 2.441 178.642 176.300 -0.166 0.000 1.066 538 M CA 1.872 57.106 55.300 -0.110 0.000 1.107 538 M CB -0.313 32.235 32.600 -0.086 0.000 1.356 538 M HN 0.184 nan 8.290 nan 0.000 0.406 539 R N -0.067 120.324 120.500 -0.182 0.000 2.075 539 R HA -0.124 4.222 4.340 0.010 0.000 0.232 539 R C 2.130 178.303 176.300 -0.212 0.000 1.126 539 R CA 2.097 58.052 56.100 -0.241 0.000 0.963 539 R CB -0.698 29.467 30.300 -0.225 0.000 0.858 539 R HN 0.559 nan 8.270 nan 0.000 0.435 540 S N 0.137 115.746 115.700 -0.152 0.000 2.447 540 S HA -0.044 4.432 4.470 0.010 0.000 0.233 540 S C 2.150 176.673 174.600 -0.128 0.000 1.006 540 S CA 0.654 58.778 58.200 -0.126 0.000 0.957 540 S CB -0.250 62.896 63.200 -0.090 0.000 0.773 540 S HN 0.377 nan 8.310 nan 0.000 0.507 541 L N 0.225 121.364 121.223 -0.140 0.000 2.270 541 L HA 0.191 4.537 4.340 0.010 0.000 0.210 541 L C 2.393 179.158 176.870 -0.174 0.000 1.104 541 L CA 0.440 55.200 54.840 -0.133 0.000 0.804 541 L CB -0.395 41.594 42.059 -0.118 0.000 0.937 541 L HN 0.302 nan 8.230 nan 0.000 0.450 542 L N -0.259 120.802 121.223 -0.270 0.000 2.056 542 L HA -0.163 4.183 4.340 0.010 0.000 0.207 542 L C 2.908 179.527 176.870 -0.418 0.000 1.078 542 L CA 1.197 55.764 54.840 -0.455 0.000 0.749 542 L CB -0.724 40.894 42.059 -0.736 0.000 0.901 542 L HN 0.222 nan 8.230 nan 0.000 0.433 543 A N 0.175 122.811 122.820 -0.307 0.000 1.908 543 A HA -0.219 4.107 4.320 0.010 0.000 0.218 543 A C 2.534 180.073 177.584 -0.075 0.000 1.181 543 A CA 1.893 53.822 52.037 -0.181 0.000 0.627 543 A CB -0.806 18.113 19.000 -0.135 0.000 0.818 543 A HN 0.407 nan 8.150 nan 0.000 0.445 544 A N -0.872 121.910 122.820 -0.063 0.000 1.933 544 A HA -0.221 4.106 4.320 0.010 0.000 0.218 544 A C 2.122 179.752 177.584 0.077 0.000 1.175 544 A CA 1.749 53.789 52.037 0.005 0.000 0.628 544 A CB -0.529 18.458 19.000 -0.022 0.000 0.814 544 A HN 0.681 nan 8.150 nan 0.000 0.444 545 Q N -1.394 118.436 119.800 0.051 0.000 2.046 545 Q HA -0.222 4.124 4.340 0.010 0.000 0.200 545 Q C 2.349 178.588 176.000 0.398 0.000 0.975 545 Q CA 1.602 57.523 55.803 0.196 0.000 0.836 545 Q CB -0.182 28.698 28.738 0.238 0.000 0.896 545 Q HN 0.737 nan 8.270 nan 0.000 0.428 546 Q N 0.480 120.433 119.800 0.255 0.000 2.030 546 Q HA -0.177 4.169 4.340 0.010 0.000 0.204 546 Q C 2.081 178.262 176.000 0.302 0.000 0.986 546 Q CA 2.540 58.533 55.803 0.318 0.000 0.843 546 Q CB -0.576 28.208 28.738 0.077 0.000 0.904 546 Q HN 0.511 nan 8.270 nan 0.000 0.420 547 T N -1.915 112.752 114.554 0.189 0.000 2.833 547 T HA -0.156 4.200 4.350 0.010 0.000 0.269 547 T C 1.693 176.497 174.700 0.173 0.000 1.054 547 T CA 1.156 63.344 62.100 0.147 0.000 1.135 547 T CB -0.683 68.237 68.868 0.087 0.000 0.869 547 T HN 0.331 nan 8.240 nan 0.000 0.466 548 F N 1.895 121.902 119.950 0.095 0.000 2.146 548 F HA 0.031 4.564 4.527 0.010 0.000 0.298 548 F C 2.279 178.135 175.800 0.095 0.000 1.096 548 F CA 0.910 58.961 58.000 0.084 0.000 1.275 548 F CB -0.379 38.676 39.000 0.091 0.000 1.008 548 F HN 0.006 nan 8.300 nan 0.000 0.480 549 V N 0.423 120.580 119.914 0.405 0.000 2.295 549 V HA -0.297 3.829 4.120 0.010 0.000 0.246 549 V C 2.078 178.226 176.094 0.090 0.000 1.049 549 V CA 2.171 64.638 62.300 0.278 0.000 1.024 549 V CB -0.736 31.372 31.823 0.474 0.000 0.648 549 V HN 0.264 nan 8.190 nan 0.000 0.447 550 D N -0.029 120.463 120.400 0.154 0.000 2.133 550 D HA -0.169 4.477 4.640 0.010 0.000 0.195 550 D C 2.422 178.727 176.300 0.009 0.000 0.997 550 D CA 1.365 55.425 54.000 0.100 0.000 0.840 550 D CB -0.264 40.604 40.800 0.114 0.000 0.947 550 D HN 0.391 nan 8.370 nan 0.000 0.452 551 R N -0.258 120.201 120.500 -0.068 0.000 2.075 551 R HA -0.058 4.289 4.340 0.010 0.000 0.232 551 R C 2.277 178.471 176.300 -0.177 0.000 1.126 551 R CA 0.393 56.409 56.100 -0.141 0.000 0.963 551 R CB -0.394 29.778 30.300 -0.213 0.000 0.858 551 R HN 0.148 nan 8.270 nan 0.000 0.435 552 L N 0.793 121.829 121.223 -0.311 0.000 2.093 552 L HA -0.119 4.228 4.340 0.010 0.000 0.208 552 L C 2.061 178.783 176.870 -0.247 0.000 1.085 552 L CA 1.441 56.059 54.840 -0.370 0.000 0.755 552 L CB -0.234 41.484 42.059 -0.568 0.000 0.904 552 L HN -0.112 nan 8.230 nan 0.000 0.435 553 V N -0.588 119.222 119.914 -0.173 0.000 2.287 553 V HA -0.366 3.761 4.120 0.010 0.000 0.248 553 V C 2.517 178.603 176.094 -0.014 0.000 1.053 553 V CA 2.128 64.391 62.300 -0.062 0.000 1.027 553 V CB -0.926 30.823 31.823 -0.124 0.000 0.646 553 V HN 0.697 nan 8.190 nan 0.000 0.447 554 H N -0.214 118.809 119.070 -0.079 0.000 2.390 554 H HA -0.207 4.355 4.556 0.010 0.000 0.298 554 H C 2.101 177.382 175.328 -0.079 0.000 1.106 554 H CA 2.279 58.291 56.048 -0.060 0.000 1.297 554 H CB -0.060 29.669 29.762 -0.054 0.000 1.375 554 H HN 0.381 nan 8.280 nan 0.000 0.509 555 L N -0.892 120.328 121.223 -0.005 0.000 2.109 555 L HA -0.131 4.215 4.340 0.010 0.000 0.207 555 L C 1.859 178.653 176.870 -0.126 0.000 1.086 555 L CA 1.015 55.817 54.840 -0.063 0.000 0.760 555 L CB -0.141 41.873 42.059 -0.074 0.000 0.910 555 L HN 0.328 nan 8.230 nan 0.000 0.437 556 M N -0.103 119.407 119.600 -0.149 0.000 2.117 556 M HA -0.201 4.285 4.480 0.010 0.000 0.262 556 M C 2.210 178.337 176.300 -0.290 0.000 1.065 556 M CA 1.703 56.845 55.300 -0.264 0.000 1.114 556 M CB -0.958 31.431 32.600 -0.351 0.000 1.361 556 M HN 0.229 nan 8.290 nan 0.000 0.408 557 K N 0.203 120.480 120.400 -0.205 0.000 2.063 557 K HA -0.122 4.204 4.320 0.010 0.000 0.208 557 K C 2.091 178.601 176.600 -0.149 0.000 1.048 557 K CA 1.641 57.840 56.287 -0.148 0.000 0.928 557 K CB -0.336 32.083 32.500 -0.134 0.000 0.713 557 K HN 0.314 nan 8.250 nan 0.000 0.442 558 A N 0.991 123.695 122.820 -0.194 0.000 1.933 558 A HA -0.134 4.192 4.320 0.010 0.000 0.218 558 A C 2.371 179.900 177.584 -0.092 0.000 1.175 558 A CA 1.523 53.470 52.037 -0.150 0.000 0.628 558 A CB -0.634 18.273 19.000 -0.155 0.000 0.814 558 A HN 0.088 nan 8.150 nan 0.000 0.444 559 V N -0.245 119.612 119.914 -0.094 0.000 2.358 559 V HA -0.231 3.896 4.120 0.010 0.000 0.246 559 V C 2.693 178.768 176.094 -0.030 0.000 1.047 559 V CA 1.955 64.220 62.300 -0.059 0.000 1.035 559 V CB -0.677 31.108 31.823 -0.062 0.000 0.658 559 V HN 0.534 nan 8.190 nan 0.000 0.452 560 Q N -0.270 119.512 119.800 -0.030 0.000 2.137 560 Q HA -0.108 4.238 4.340 0.010 0.000 0.198 560 Q C 2.398 178.406 176.000 0.013 0.000 0.960 560 Q CA 1.138 56.958 55.803 0.027 0.000 0.847 560 Q CB -0.311 28.482 28.738 0.091 0.000 0.915 560 Q HN 0.550 nan 8.270 nan 0.000 0.448 561 R N 1.079 121.572 120.500 -0.012 0.000 2.127 561 R HA -0.095 4.251 4.340 0.010 0.000 0.238 561 R C 0.833 177.127 176.300 -0.009 0.000 1.134 561 R CA 0.676 56.768 56.100 -0.014 0.000 0.975 561 R CB 0.119 30.398 30.300 -0.034 0.000 0.865 561 R HN 0.054 nan 8.270 nan 0.000 0.447 562 E N 1.479 121.671 120.200 -0.012 0.000 2.003 562 E HA -0.008 4.348 4.350 0.010 0.000 0.279 562 E C -1.081 175.519 176.600 -0.000 0.000 1.132 562 E CA 0.070 56.465 56.400 -0.009 0.000 0.888 562 E CB 0.880 30.572 29.700 -0.014 0.000 1.056 562 E HN 0.112 nan 8.360 nan 0.000 0.399 563 S N 2.653 118.354 115.700 0.001 0.000 2.589 563 S HA 0.607 5.083 4.470 0.010 0.000 0.265 563 S C 0.116 174.717 174.600 0.003 0.000 1.342 563 S CA 0.646 58.849 58.200 0.005 0.000 1.005 563 S CB 0.603 63.806 63.200 0.004 0.000 0.909 563 S HN 0.822 nan 8.310 nan 0.000 0.555 564 G N 2.223 111.026 108.800 0.005 0.000 2.357 564 G HA2 0.047 4.014 3.960 0.010 0.000 0.643 564 G HA3 0.047 4.014 3.960 0.010 0.000 0.643 564 G C -0.959 173.945 174.900 0.006 0.000 1.358 564 G CA -0.400 44.702 45.100 0.004 0.000 0.986 564 G HN 1.069 nan 8.290 nan 0.000 0.620 565 N N -0.438 118.265 118.700 0.005 0.000 2.327 565 N HA 0.340 5.086 4.740 0.010 0.000 0.257 565 N C 1.461 176.976 175.510 0.008 0.000 1.281 565 N CA 0.080 53.134 53.050 0.006 0.000 0.942 565 N CB 0.546 39.035 38.487 0.003 0.000 1.199 565 N HN 0.823 nan 8.380 nan 0.000 0.532 566 R N -0.313 120.193 120.500 0.009 0.000 2.096 566 R HA -0.142 4.204 4.340 0.010 0.000 0.235 566 R C 1.784 178.085 176.300 0.002 0.000 1.127 566 R CA 1.587 57.694 56.100 0.011 0.000 0.968 566 R CB -0.171 30.137 30.300 0.012 0.000 0.861 566 R HN 0.751 nan 8.270 nan 0.000 0.440 567 K N 0.351 120.749 120.400 -0.002 0.000 2.097 567 K HA -0.169 4.157 4.320 0.010 0.000 0.206 567 K C 2.065 178.661 176.600 -0.007 0.000 1.049 567 K CA 1.303 57.585 56.287 -0.008 0.000 0.933 567 K CB 0.040 32.535 32.500 -0.008 0.000 0.717 567 K HN -0.056 nan 8.250 nan 0.000 0.442 568 K N 1.258 121.656 120.400 -0.004 0.000 2.057 568 K HA -0.131 4.195 4.320 0.010 0.000 0.206 568 K C 1.844 178.441 176.600 -0.005 0.000 1.050 568 K CA 1.561 57.845 56.287 -0.005 0.000 0.935 568 K CB 0.020 32.518 32.500 -0.003 0.000 0.715 568 K HN 0.152 nan 8.250 nan 0.000 0.439 569 K N 0.429 120.829 120.400 0.000 0.000 2.097 569 K HA -0.087 4.239 4.320 0.010 0.000 0.206 569 K C 1.854 178.452 176.600 -0.002 0.000 1.049 569 K CA 1.230 57.518 56.287 0.002 0.000 0.933 569 K CB -0.095 32.414 32.500 0.015 0.000 0.717 569 K HN 0.094 nan 8.250 nan 0.000 0.442 570 N N 1.334 120.031 118.700 -0.004 0.000 2.104 570 N HA -0.170 4.576 4.740 0.010 0.000 0.190 570 N C 1.516 177.017 175.510 -0.015 0.000 1.024 570 N CA 1.289 54.332 53.050 -0.011 0.000 0.853 570 N CB -0.111 38.365 38.487 -0.018 0.000 1.008 570 N HN 0.321 nan 8.380 nan 0.000 0.424 571 E N 0.135 120.326 120.200 -0.015 0.000 2.077 571 E HA -0.163 4.193 4.350 0.010 0.000 0.193 571 E C 2.008 178.598 176.600 -0.017 0.000 0.989 571 E CA 0.762 57.152 56.400 -0.016 0.000 0.800 571 E CB 0.015 29.706 29.700 -0.014 0.000 0.746 571 E HN 0.124 nan 8.360 nan 0.000 0.452 572 R N 1.096 121.586 120.500 -0.016 0.000 2.092 572 R HA -0.136 4.211 4.340 0.010 0.000 0.231 572 R C 2.156 178.442 176.300 -0.024 0.000 1.119 572 R CA 0.909 56.998 56.100 -0.019 0.000 0.970 572 R CB -0.596 29.693 30.300 -0.019 0.000 0.864 572 R HN 0.186 nan 8.270 nan 0.000 0.440 573 L N 0.693 121.902 121.223 -0.023 0.000 2.017 573 L HA -0.133 4.213 4.340 0.010 0.000 0.208 573 L C 1.875 178.727 176.870 -0.030 0.000 1.073 573 L CA 1.911 56.734 54.840 -0.027 0.000 0.745 573 L CB -0.566 41.483 42.059 -0.017 0.000 0.894 573 L HN 0.307 nan 8.230 nan 0.000 0.432 574 Q N -0.675 119.110 119.800 -0.026 0.000 2.172 574 Q HA -0.070 4.276 4.340 0.010 0.000 0.200 574 Q C 2.214 178.197 176.000 -0.027 0.000 0.964 574 Q CA 1.265 57.051 55.803 -0.027 0.000 0.855 574 Q CB -0.275 28.447 28.738 -0.026 0.000 0.918 574 Q HN 0.711 nan 8.270 nan 0.000 0.444 575 A N 0.913 123.719 122.820 -0.025 0.000 1.854 575 A HA -0.121 4.205 4.320 0.010 0.000 0.214 575 A C 2.050 179.619 177.584 -0.024 0.000 1.192 575 A CA 0.882 52.906 52.037 -0.022 0.000 0.611 575 A CB -0.672 18.317 19.000 -0.019 0.000 0.832 575 A HN 0.266 nan 8.150 nan 0.000 0.442 576 L N -0.539 120.668 121.223 -0.027 0.000 2.042 576 L HA -0.207 4.139 4.340 0.010 0.000 0.210 576 L C 2.541 179.386 176.870 -0.041 0.000 1.076 576 L CA 1.165 55.988 54.840 -0.030 0.000 0.749 576 L CB -0.517 41.523 42.059 -0.031 0.000 0.893 576 L HN 0.373 nan 8.230 nan 0.000 0.432 577 L N -0.707 120.488 121.223 -0.047 0.000 2.141 577 L HA -0.098 4.248 4.340 0.010 0.000 0.209 577 L C 2.404 179.250 176.870 -0.041 0.000 1.094 577 L CA 1.087 55.893 54.840 -0.057 0.000 0.763 577 L CB -0.750 41.273 42.059 -0.060 0.000 0.908 577 L HN 0.308 nan 8.230 nan 0.000 0.437 578 G N -1.717 107.063 108.800 -0.032 0.000 2.813 578 G HA2 -0.155 3.811 3.960 0.010 0.000 0.209 578 G HA3 -0.155 3.811 3.960 0.010 0.000 0.209 578 G C 0.230 175.117 174.900 -0.021 0.000 1.150 578 G CA -0.067 45.019 45.100 -0.024 0.000 0.785 578 G HN 0.160 nan 8.290 nan 0.000 0.535 579 D N 0.225 120.611 120.400 -0.023 0.000 2.485 579 D HA 0.138 4.785 4.640 0.010 0.000 0.221 579 D C 1.031 177.317 176.300 -0.023 0.000 1.112 579 D CA -0.547 53.441 54.000 -0.020 0.000 0.911 579 D CB 0.431 41.220 40.800 -0.019 0.000 1.019 579 D HN 0.024 nan 8.370 nan 0.000 0.516 580 N N 2.548 121.238 118.700 -0.017 0.000 2.354 580 N HA -0.074 4.672 4.740 0.010 0.000 0.179 580 N C 1.160 176.661 175.510 -0.015 0.000 1.021 580 N CA 0.863 53.904 53.050 -0.014 0.000 0.887 580 N CB 0.333 38.819 38.487 -0.002 0.000 0.974 580 N HN 0.387 nan 8.380 nan 0.000 0.437 581 E N -0.045 120.147 120.200 -0.014 0.000 2.150 581 E HA -0.177 4.179 4.350 0.010 0.000 0.193 581 E C 1.621 178.207 176.600 -0.022 0.000 0.985 581 E CA 0.783 57.174 56.400 -0.015 0.000 0.814 581 E CB 0.073 29.766 29.700 -0.012 0.000 0.752 581 E HN 0.365 nan 8.360 nan 0.000 0.466 582 K N 0.108 120.493 120.400 -0.025 0.000 1.995 582 K HA -0.036 4.290 4.320 0.010 0.000 0.207 582 K C 1.821 178.391 176.600 -0.050 0.000 1.041 582 K CA 0.976 57.244 56.287 -0.031 0.000 0.942 582 K CB 0.228 32.715 32.500 -0.021 0.000 0.731 582 K HN -0.010 nan 8.250 nan 0.000 0.439 583 M N 0.708 120.276 119.600 -0.053 0.000 2.514 583 M HA 0.039 4.525 4.480 0.010 0.000 0.258 583 M C 0.263 176.507 176.300 -0.095 0.000 1.159 583 M CA 0.310 55.561 55.300 -0.081 0.000 1.116 583 M CB -0.497 32.056 32.600 -0.078 0.000 1.333 583 M HN 0.269 nan 8.290 nan 0.000 0.487 584 N N 1.774 120.440 118.700 -0.057 0.000 2.705 584 N HA -0.183 4.563 4.740 0.010 0.000 0.255 584 N C -0.011 175.480 175.510 -0.032 0.000 1.008 584 N CA 0.432 53.466 53.050 -0.026 0.000 0.742 584 N CB -0.987 37.495 38.487 -0.009 0.000 0.906 584 N HN 0.397 nan 8.380 nan 0.000 0.541 585 L N -0.482 120.704 121.223 -0.063 0.000 2.817 585 L HA 0.115 4.461 4.340 0.010 0.000 0.248 585 L C 1.773 178.707 176.870 0.107 0.000 1.133 585 L CA 0.708 55.503 54.840 -0.075 0.000 0.935 585 L CB 0.275 42.152 42.059 -0.304 0.000 1.266 585 L HN 0.328 nan 8.230 nan 0.000 0.535 586 S N -2.721 113.016 115.700 0.062 0.000 2.524 586 S HA 0.079 4.555 4.470 0.010 0.000 0.215 586 S C 0.251 174.894 174.600 0.073 0.000 0.986 586 S CA -0.197 58.038 58.200 0.058 0.000 0.911 586 S CB 0.177 63.386 63.200 0.014 0.000 0.805 586 S HN 0.271 nan 8.310 nan 0.000 0.501 587 D N 1.153 121.604 120.400 0.085 0.000 2.375 587 D HA 0.464 5.110 4.640 0.010 0.000 0.241 587 D C -0.567 175.782 176.300 0.082 0.000 1.361 587 D CA -0.514 53.528 54.000 0.070 0.000 0.995 587 D CB 1.792 42.616 40.800 0.040 0.000 1.312 587 D HN 0.231 nan 8.370 nan 0.000 0.576 588 V N 0.444 120.409 119.914 0.085 0.000 3.126 588 V HA 0.638 4.764 4.120 0.010 0.000 0.314 588 V C 0.238 176.342 176.094 0.017 0.000 1.138 588 V CA -0.918 61.425 62.300 0.071 0.000 1.034 588 V CB 2.019 33.909 31.823 0.112 0.000 1.075 588 V HN 0.356 nan 8.190 nan 0.000 0.442 589 E N 1.512 121.711 120.200 -0.002 0.000 2.452 589 E HA 0.312 4.668 4.350 0.010 0.000 0.293 589 E C -0.745 175.830 176.600 -0.042 0.000 1.535 589 E CA -0.305 56.084 56.400 -0.019 0.000 1.816 589 E CB -0.029 29.659 29.700 -0.019 0.000 1.494 589 E HN 0.601 nan 8.360 nan 0.000 0.464 590 L N 0.597 121.792 121.223 -0.048 0.000 3.660 590 L HA -0.236 4.110 4.340 0.010 0.000 0.440 590 L C 0.343 177.152 176.870 -0.102 0.000 1.262 590 L CA 0.897 55.696 54.840 -0.068 0.000 0.837 590 L CB -1.929 40.100 42.059 -0.051 0.000 1.689 590 L HN 0.442 nan 8.230 nan 0.000 0.890 591 I N -1.880 118.609 120.570 -0.135 0.000 2.720 591 I HA 0.525 4.702 4.170 0.010 0.000 0.287 591 I C -1.734 174.251 176.117 -0.220 0.000 1.090 591 I CA -1.907 59.293 61.300 -0.167 0.000 1.384 591 I CB 0.509 38.400 38.000 -0.182 0.000 1.420 591 I HN -0.024 nan 8.210 nan 0.000 0.575 592 P HA 0.149 nan 4.420 nan 0.000 0.271 592 P C -0.636 176.456 177.300 -0.346 0.000 1.216 592 P CA -0.324 62.631 63.100 -0.242 0.000 0.776 592 P CB 0.703 32.294 31.700 -0.182 0.000 0.881 593 L N 7.155 128.105 121.223 -0.456 0.000 2.410 593 L HA 0.202 4.548 4.340 0.010 0.000 0.273 593 L C -1.628 174.912 176.870 -0.550 0.000 1.144 593 L CA -1.647 52.803 54.840 -0.650 0.000 0.863 593 L CB 0.242 41.803 42.059 -0.829 0.000 1.140 593 L HN 0.314 nan 8.230 nan 0.000 0.463 594 P HA -0.189 nan 4.420 nan 0.000 0.216 594 P C 1.492 178.462 177.300 -0.550 0.000 1.150 594 P CA 0.923 63.700 63.100 -0.537 0.000 0.837 594 P CB 0.114 31.343 31.700 -0.786 0.000 0.786 595 L N -0.457 120.438 121.223 -0.546 0.000 2.079 595 L HA -0.051 4.295 4.340 0.010 0.000 0.210 595 L C 0.793 177.575 176.870 -0.145 0.000 1.081 595 L CA 1.861 56.541 54.840 -0.267 0.000 0.752 595 L CB -0.569 41.340 42.059 -0.249 0.000 0.896 595 L HN -0.077 nan 8.230 nan 0.000 0.433 596 E N -1.213 118.817 120.200 -0.282 0.000 2.759 596 E HA 0.177 4.533 4.350 0.010 0.000 0.318 596 E C -2.137 174.306 176.600 -0.262 0.000 1.093 596 E CA -1.199 55.097 56.400 -0.174 0.000 0.762 596 E CB 1.037 30.648 29.700 -0.148 0.000 1.543 596 E HN 0.030 nan 8.360 nan 0.000 0.381 597 P HA -0.163 nan 4.420 nan 0.000 0.225 597 P C 0.816 178.016 177.300 -0.167 0.000 1.148 597 P CA 0.840 63.809 63.100 -0.218 0.000 0.779 597 P CB 0.429 32.018 31.700 -0.184 0.000 0.780 598 Q N -0.510 119.217 119.800 -0.122 0.000 2.224 598 Q HA -0.013 4.333 4.340 0.010 0.000 0.203 598 Q C 0.704 176.624 176.000 -0.134 0.000 0.970 598 Q CA 0.618 56.364 55.803 -0.095 0.000 0.865 598 Q CB -0.600 28.110 28.738 -0.047 0.000 0.922 598 Q HN 0.129 nan 8.270 nan 0.000 0.445 599 V N 2.318 122.099 119.914 -0.222 0.000 2.432 599 V HA 0.129 4.255 4.120 0.010 0.000 0.271 599 V C -0.080 175.849 176.094 -0.275 0.000 1.046 599 V CA -0.482 61.656 62.300 -0.270 0.000 0.945 599 V CB 1.012 32.544 31.823 -0.484 0.000 0.992 599 V HN 0.085 nan 8.190 nan 0.000 0.471 600 K N 5.708 125.995 120.400 -0.188 0.000 2.206 600 K HA 0.637 4.964 4.320 0.010 0.000 0.264 600 K C -0.656 175.857 176.600 -0.144 0.000 0.967 600 K CA -0.507 55.677 56.287 -0.170 0.000 0.844 600 K CB 2.231 34.663 32.500 -0.113 0.000 1.099 600 K HN 0.666 nan 8.250 nan 0.000 0.441 601 I N -1.492 118.980 120.570 -0.162 0.000 2.474 601 I HA 0.451 4.627 4.170 0.010 0.000 0.294 601 I C 0.777 176.872 176.117 -0.037 0.000 1.005 601 I CA -0.595 60.655 61.300 -0.084 0.000 1.113 601 I CB 2.149 40.090 38.000 -0.097 0.000 1.289 601 I HN 0.394 nan 8.210 nan 0.000 0.436 602 R N 3.711 124.227 120.500 0.027 0.000 2.161 602 R HA 0.503 4.849 4.340 0.010 0.000 0.213 602 R C 0.703 177.049 176.300 0.077 0.000 1.055 602 R CA 0.489 56.612 56.100 0.038 0.000 0.996 602 R CB -0.010 30.315 30.300 0.042 0.000 0.901 602 R HN 1.009 nan 8.270 nan 0.000 0.456 603 G N -0.025 108.854 108.800 0.132 0.000 2.359 603 G HA2 0.144 4.110 3.960 0.010 0.000 0.293 603 G HA3 0.144 4.110 3.960 0.010 0.000 0.293 603 G C -1.475 173.497 174.900 0.120 0.000 1.300 603 G CA -1.050 44.161 45.100 0.185 0.000 0.888 603 G HN -0.029 nan 8.290 nan 0.000 0.541 604 I N 0.619 121.200 120.570 0.019 0.000 2.428 604 I HA 0.397 4.573 4.170 0.010 0.000 0.296 604 I C 0.343 176.425 176.117 -0.059 0.000 0.985 604 I CA -0.741 60.452 61.300 -0.179 0.000 1.260 604 I CB 1.548 39.372 38.000 -0.294 0.000 1.389 604 I HN 0.269 nan 8.210 nan 0.000 0.484 605 I N 7.937 128.488 120.570 -0.031 0.000 2.322 605 I HA 0.128 4.305 4.170 0.010 0.000 0.292 605 I C -1.534 174.572 176.117 -0.018 0.000 1.060 605 I CA -1.415 59.883 61.300 -0.005 0.000 1.309 605 I CB 0.790 38.796 38.000 0.010 0.000 1.415 605 I HN 0.400 nan 8.210 nan 0.000 0.492 606 P HA -0.188 nan 4.420 nan 0.000 0.215 606 P C 1.172 178.455 177.300 -0.029 0.000 1.157 606 P CA 1.088 64.170 63.100 -0.030 0.000 0.863 606 P CB 0.057 31.739 31.700 -0.029 0.000 0.787 607 E N -0.140 120.037 120.200 -0.039 0.000 2.516 607 E HA -0.072 4.284 4.350 0.010 0.000 0.199 607 E C 0.706 177.270 176.600 -0.061 0.000 1.069 607 E CA 1.389 57.761 56.400 -0.047 0.000 0.876 607 E CB -1.135 28.534 29.700 -0.051 0.000 0.843 607 E HN 0.328 nan 8.360 nan 0.000 0.530 608 T N -2.658 111.861 114.554 -0.059 0.000 3.044 608 T HA 0.528 4.884 4.350 0.010 0.000 0.260 608 T C 0.744 175.475 174.700 0.052 0.000 1.019 608 T CA -0.005 62.050 62.100 -0.075 0.000 0.921 608 T CB 0.433 69.134 68.868 -0.278 0.000 1.053 608 T HN 0.269 nan 8.240 nan 0.000 0.533 609 A N 2.324 125.171 122.820 0.046 0.000 2.409 609 A HA 0.639 4.965 4.320 0.010 0.000 0.262 609 A C 0.622 178.206 177.584 0.001 0.000 1.113 609 A CA -0.251 51.815 52.037 0.047 0.000 0.790 609 A CB 0.020 19.029 19.000 0.016 0.000 1.046 609 A HN 0.661 nan 8.150 nan 0.000 0.496 610 T N 0.039 114.579 114.554 -0.024 0.000 2.843 610 T HA 0.659 5.015 4.350 0.010 0.000 0.302 610 T C -0.607 174.050 174.700 -0.072 0.000 1.232 610 T CA -0.798 61.265 62.100 -0.062 0.000 1.009 610 T CB 0.711 69.514 68.868 -0.108 0.000 1.254 610 T HN 0.443 nan 8.240 nan 0.000 0.504 611 L N 1.165 122.361 121.223 -0.046 0.000 2.343 611 L HA 0.573 4.919 4.340 0.010 0.000 0.275 611 L C -0.376 176.477 176.870 -0.029 0.000 1.056 611 L CA -1.101 53.757 54.840 0.029 0.000 0.804 611 L CB 0.916 43.021 42.059 0.076 0.000 1.203 611 L HN 0.622 nan 8.230 nan 0.000 0.440 612 F N 1.225 121.200 119.950 0.043 0.000 2.418 612 F HA 0.135 4.668 4.527 0.010 0.000 0.341 612 F C 0.876 176.693 175.800 0.028 0.000 1.120 612 F CA -0.188 57.833 58.000 0.036 0.000 1.232 612 F CB 0.590 39.615 39.000 0.041 0.000 1.175 612 F HN 0.349 nan 8.300 nan 0.000 0.569 613 K N 2.780 123.304 120.400 0.208 0.000 2.171 613 K HA 0.333 4.659 4.320 0.010 0.000 0.274 613 K C -0.957 175.715 176.600 0.120 0.000 1.110 613 K CA 0.009 56.370 56.287 0.123 0.000 0.952 613 K CB -0.140 32.407 32.500 0.079 0.000 1.309 613 K HN 0.760 nan 8.250 nan 0.000 0.414 614 S N 1.387 117.145 115.700 0.097 0.000 2.611 614 S HA 0.423 4.899 4.470 0.010 0.000 0.268 614 S C 0.776 175.392 174.600 0.027 0.000 1.156 614 S CA -0.534 57.696 58.200 0.051 0.000 0.817 614 S CB 0.981 64.202 63.200 0.035 0.000 1.122 614 S HN 0.328 nan 8.310 nan 0.000 0.466 615 A N 0.698 123.520 122.820 0.003 0.000 1.884 615 A HA -0.008 4.318 4.320 0.010 0.000 0.219 615 A C 1.725 179.294 177.584 -0.024 0.000 1.197 615 A CA 1.932 53.964 52.037 -0.009 0.000 0.637 615 A CB -1.175 17.814 19.000 -0.018 0.000 0.827 615 A HN 0.864 nan 8.150 nan 0.000 0.450 616 L N -1.255 119.933 121.223 -0.059 0.000 2.628 616 L HA 0.229 4.575 4.340 0.010 0.000 0.229 616 L C 0.077 176.864 176.870 -0.138 0.000 1.137 616 L CA -0.292 54.465 54.840 -0.138 0.000 0.909 616 L CB -0.369 41.563 42.059 -0.211 0.000 1.137 616 L HN 0.399 nan 8.230 nan 0.000 0.470 617 M N 1.084 120.686 119.600 0.003 0.000 2.405 617 M HA -0.159 4.327 4.480 0.010 0.000 0.181 617 M C -2.123 174.291 176.300 0.191 0.000 0.878 617 M CA -0.168 55.200 55.300 0.114 0.000 0.537 617 M CB -1.570 31.110 32.600 0.134 0.000 1.090 617 M HN 0.010 nan 8.290 nan 0.000 0.874 618 P HA 0.410 nan 4.420 nan 0.000 0.273 618 P C -0.498 177.020 177.300 0.364 0.000 1.250 618 P CA -0.155 63.068 63.100 0.205 0.000 0.793 618 P CB 0.750 32.480 31.700 0.049 0.000 1.011 619 A N 0.643 123.676 122.820 0.355 0.000 2.340 619 A HA 0.399 4.725 4.320 0.010 0.000 0.331 619 A C -0.273 177.512 177.584 0.336 0.000 1.140 619 A CA -0.683 51.536 52.037 0.302 0.000 0.801 619 A CB 0.748 19.882 19.000 0.223 0.000 1.234 619 A HN 0.572 nan 8.150 nan 0.000 0.469 620 Q N 1.563 121.466 119.800 0.172 0.000 2.303 620 Q HA 0.611 4.957 4.340 0.010 0.000 0.257 620 Q C -1.738 174.248 176.000 -0.023 0.000 0.941 620 Q CA -0.226 55.601 55.803 0.040 0.000 0.931 620 Q CB 0.583 29.158 28.738 -0.271 0.000 1.215 620 Q HN 0.691 nan 8.270 nan 0.000 0.437 621 L N 4.206 125.411 121.223 -0.031 0.000 2.385 621 L HA 0.500 4.846 4.340 0.010 0.000 0.273 621 L C -1.064 175.727 176.870 -0.131 0.000 0.990 621 L CA -0.764 54.057 54.840 -0.032 0.000 0.821 621 L CB 1.392 43.440 42.059 -0.019 0.000 1.279 621 L HN 0.592 nan 8.230 nan 0.000 0.412 622 F N 2.474 122.400 119.950 -0.040 0.000 2.391 622 F HA 0.407 4.940 4.527 0.010 0.000 0.359 622 F C 0.018 175.806 175.800 -0.019 0.000 1.122 622 F CA -0.224 57.800 58.000 0.040 0.000 1.120 622 F CB 0.644 39.651 39.000 0.012 0.000 1.142 622 F HN 0.170 nan 8.300 nan 0.000 0.483 623 F N 2.945 123.043 119.950 0.246 0.000 2.410 623 F HA 0.270 4.804 4.527 0.011 0.000 0.348 623 F C 0.626 176.520 175.800 0.157 0.000 1.106 623 F CA -0.668 57.432 58.000 0.166 0.000 1.163 623 F CB 0.911 39.963 39.000 0.086 0.000 1.129 623 F HN 0.311 nan 8.300 nan 0.000 0.516 624 K N 2.707 123.253 120.400 0.245 0.000 2.339 624 K HA 0.222 4.548 4.320 0.010 0.000 0.286 624 K C 0.128 176.815 176.600 0.146 0.000 1.050 624 K CA -0.348 56.041 56.287 0.170 0.000 0.956 624 K CB 0.560 33.121 32.500 0.103 0.000 0.990 624 K HN 0.795 nan 8.250 nan 0.000 0.475 625 T N 0.009 114.634 114.554 0.119 0.000 2.881 625 T HA 0.095 4.451 4.350 0.010 0.000 0.278 625 T C 1.278 175.998 174.700 0.035 0.000 0.982 625 T CA -0.447 61.690 62.100 0.061 0.000 0.989 625 T CB 1.299 70.205 68.868 0.064 0.000 1.058 625 T HN 0.725 nan 8.240 nan 0.000 0.529 626 E N 0.652 120.855 120.200 0.005 0.000 2.118 626 E HA -0.243 4.114 4.350 0.010 0.000 0.195 626 E C 1.037 177.644 176.600 0.011 0.000 0.992 626 E CA 1.703 58.102 56.400 -0.000 0.000 0.804 626 E CB -0.443 29.246 29.700 -0.018 0.000 0.741 626 E HN 0.808 nan 8.360 nan 0.000 0.458 627 D N -0.182 120.230 120.400 0.020 0.000 2.328 627 D HA 0.077 4.724 4.640 0.010 0.000 0.226 627 D C 1.250 177.570 176.300 0.032 0.000 1.066 627 D CA 0.572 54.587 54.000 0.024 0.000 0.861 627 D CB 0.362 41.177 40.800 0.025 0.000 0.912 627 D HN 0.403 nan 8.370 nan 0.000 0.521 628 G N -0.983 107.840 108.800 0.039 0.000 2.141 628 G HA2 -0.137 3.829 3.960 0.010 0.000 0.242 628 G HA3 -0.137 3.829 3.960 0.010 0.000 0.242 628 G C 0.588 175.523 174.900 0.058 0.000 0.982 628 G CA 0.005 45.131 45.100 0.043 0.000 0.662 628 G HN 0.794 nan 8.290 nan 0.000 0.527 629 G N -0.665 108.182 108.800 0.077 0.000 2.557 629 G HA2 0.643 4.609 3.960 0.010 0.000 0.292 629 G HA3 0.643 4.609 3.960 0.010 0.000 0.292 629 G C -0.174 174.816 174.900 0.149 0.000 1.237 629 G CA -0.582 44.580 45.100 0.104 0.000 0.978 629 G HN 0.451 nan 8.290 nan 0.000 0.498 630 K N -0.639 119.877 120.400 0.195 0.000 2.324 630 K HA 0.334 4.660 4.320 0.010 0.000 0.253 630 K C -2.015 174.798 176.600 0.355 0.000 0.932 630 K CA -0.719 55.743 56.287 0.292 0.000 0.799 630 K CB 2.809 35.498 32.500 0.315 0.000 1.154 630 K HN 0.467 nan 8.250 nan 0.000 0.425 631 Y N 4.294 124.744 120.300 0.249 0.000 2.447 631 Y HA 0.259 4.816 4.550 0.011 0.000 0.325 631 Y C -2.586 173.429 175.900 0.191 0.000 0.976 631 Y CA -2.320 55.893 58.100 0.189 0.000 1.280 631 Y CB 1.317 39.843 38.460 0.111 0.000 1.104 631 Y HN 0.426 nan 8.280 nan 0.000 0.486 632 P HA 0.271 nan 4.420 nan 0.000 0.280 632 P C -0.940 176.369 177.300 0.016 0.000 1.244 632 P CA 0.024 62.952 63.100 -0.287 0.000 0.784 632 P CB 2.045 33.346 31.700 -0.664 0.000 0.913 633 V N 1.218 121.226 119.914 0.158 0.000 3.102 633 V HA 0.634 4.760 4.120 0.010 0.000 0.312 633 V C -0.614 175.684 176.094 0.339 0.000 1.135 633 V CA -1.248 61.270 62.300 0.363 0.000 1.022 633 V CB 2.135 34.329 31.823 0.617 0.000 1.056 633 V HN 0.297 nan 8.190 nan 0.000 0.436 634 I N 2.448 123.256 120.570 0.396 0.000 2.362 634 I HA 0.425 4.601 4.170 0.010 0.000 0.289 634 I C -1.182 175.156 176.117 0.369 0.000 0.994 634 I CA -0.231 61.280 61.300 0.351 0.000 1.158 634 I CB 1.619 39.746 38.000 0.211 0.000 1.315 634 I HN 0.680 nan 8.210 nan 0.000 0.451 635 F N 7.450 127.508 119.950 0.180 0.000 2.385 635 F HA 0.426 4.959 4.527 0.010 0.000 0.360 635 F C -0.215 175.609 175.800 0.041 0.000 1.122 635 F CA -0.553 57.441 58.000 -0.009 0.000 1.090 635 F CB 0.640 39.600 39.000 -0.067 0.000 1.150 635 F HN 0.294 nan 8.300 nan 0.000 0.472 636 K N 6.081 126.128 120.400 -0.588 0.000 2.185 636 K HA 0.293 4.619 4.320 0.010 0.000 0.269 636 K C -0.868 175.412 176.600 -0.532 0.000 0.987 636 K CA -0.768 55.283 56.287 -0.393 0.000 0.865 636 K CB 1.178 33.525 32.500 -0.256 0.000 1.090 636 K HN 0.649 nan 8.250 nan 0.000 0.450 637 H N -0.576 118.288 119.070 -0.343 0.000 2.538 637 H HA 0.377 4.939 4.556 0.010 0.000 0.353 637 H C 0.409 175.686 175.328 -0.084 0.000 1.109 637 H CA -0.597 55.332 56.048 -0.198 0.000 1.192 637 H CB 1.697 31.405 29.762 -0.089 0.000 1.555 637 H HN 0.796 nan 8.280 nan 0.000 0.518 638 G N 2.240 111.020 108.800 -0.033 0.000 2.248 638 G HA2 -0.204 3.762 3.960 0.010 0.000 0.263 638 G HA3 -0.204 3.762 3.960 0.010 0.000 0.263 638 G C -0.830 174.006 174.900 -0.106 0.000 1.082 638 G CA 0.399 45.459 45.100 -0.068 0.000 0.863 638 G HN 0.907 nan 8.290 nan 0.000 0.495 639 D N -0.691 119.650 120.400 -0.099 0.000 2.803 639 D HA 0.359 5.005 4.640 0.010 0.000 0.218 639 D C -1.649 174.605 176.300 -0.077 0.000 1.245 639 D CA -0.514 53.430 54.000 -0.093 0.000 0.821 639 D CB 1.700 42.430 40.800 -0.117 0.000 1.626 639 D HN -0.035 nan 8.370 nan 0.000 0.487 640 D N 3.038 123.403 120.400 -0.058 0.000 2.380 640 D HA 0.160 4.806 4.640 0.010 0.000 0.230 640 D C 0.714 176.999 176.300 -0.026 0.000 1.154 640 D CA -0.333 53.640 54.000 -0.046 0.000 0.859 640 D CB 0.973 41.750 40.800 -0.039 0.000 1.045 640 D HN 0.195 nan 8.370 nan 0.000 0.495 641 L N 3.964 125.178 121.223 -0.015 0.000 2.591 641 L HA 0.183 4.529 4.340 0.010 0.000 0.228 641 L C 2.291 179.186 176.870 0.042 0.000 1.133 641 L CA 0.337 55.191 54.840 0.023 0.000 0.880 641 L CB -0.262 41.821 42.059 0.040 0.000 1.033 641 L HN 0.293 nan 8.230 nan 0.000 0.450 642 R N -0.790 119.721 120.500 0.018 0.000 2.115 642 R HA -0.169 4.177 4.340 0.010 0.000 0.230 642 R C 2.048 178.353 176.300 0.008 0.000 1.111 642 R CA 1.090 57.196 56.100 0.011 0.000 0.976 642 R CB -0.117 30.175 30.300 -0.013 0.000 0.870 642 R HN 0.436 nan 8.270 nan 0.000 0.445 643 Q N 1.055 120.867 119.800 0.019 0.000 2.046 643 Q HA -0.183 4.163 4.340 0.010 0.000 0.200 643 Q C 0.977 177.017 176.000 0.068 0.000 0.975 643 Q CA 2.001 57.824 55.803 0.033 0.000 0.836 643 Q CB 0.098 28.857 28.738 0.035 0.000 0.896 643 Q HN 0.226 nan 8.270 nan 0.000 0.428 644 D N -0.124 120.344 120.400 0.113 0.000 2.144 644 D HA -0.211 4.436 4.640 0.010 0.000 0.199 644 D C 1.757 178.119 176.300 0.102 0.000 0.984 644 D CA 1.300 55.412 54.000 0.187 0.000 0.834 644 D CB -0.048 40.895 40.800 0.239 0.000 0.955 644 D HN 0.348 nan 8.370 nan 0.000 0.465 645 Q N -0.047 119.798 119.800 0.074 0.000 2.084 645 Q HA -0.175 4.171 4.340 0.010 0.000 0.202 645 Q C 2.054 178.042 176.000 -0.020 0.000 0.978 645 Q CA 0.913 56.748 55.803 0.054 0.000 0.844 645 Q CB -0.106 28.681 28.738 0.082 0.000 0.898 645 Q HN 0.294 nan 8.270 nan 0.000 0.426 646 L N 0.408 121.600 121.223 -0.052 0.000 2.056 646 L HA -0.154 4.192 4.340 0.010 0.000 0.207 646 L C 2.024 178.815 176.870 -0.131 0.000 1.078 646 L CA 1.454 56.226 54.840 -0.113 0.000 0.749 646 L CB -0.460 41.530 42.059 -0.115 0.000 0.901 646 L HN 0.293 nan 8.230 nan 0.000 0.433 647 I N -0.573 119.919 120.570 -0.130 0.000 2.252 647 I HA -0.213 3.963 4.170 0.010 0.000 0.245 647 I C 2.346 178.288 176.117 -0.292 0.000 1.102 647 I CA 0.940 62.089 61.300 -0.251 0.000 1.385 647 I CB -1.188 36.530 38.000 -0.469 0.000 1.064 647 I HN 0.271 nan 8.210 nan 0.000 0.414 648 L N 0.375 121.457 121.223 -0.234 0.000 2.217 648 L HA -0.116 4.230 4.340 0.010 0.000 0.211 648 L C 2.439 179.216 176.870 -0.154 0.000 1.107 648 L CA 1.345 56.047 54.840 -0.230 0.000 0.783 648 L CB -1.259 40.637 42.059 -0.273 0.000 0.919 648 L HN 0.397 nan 8.230 nan 0.000 0.442 649 Q N -0.124 119.604 119.800 -0.120 0.000 2.079 649 Q HA -0.182 4.165 4.340 0.010 0.000 0.200 649 Q C 2.082 178.018 176.000 -0.107 0.000 0.974 649 Q CA 1.237 56.978 55.803 -0.103 0.000 0.840 649 Q CB 0.244 28.922 28.738 -0.101 0.000 0.898 649 Q HN 0.335 nan 8.270 nan 0.000 0.430 650 I N 0.824 121.324 120.570 -0.118 0.000 2.353 650 I HA -0.205 3.971 4.170 0.010 0.000 0.248 650 I C 2.442 178.521 176.117 -0.063 0.000 1.119 650 I CA 0.725 61.978 61.300 -0.077 0.000 1.417 650 I CB -0.952 37.022 38.000 -0.044 0.000 1.078 650 I HN 0.200 nan 8.210 nan 0.000 0.421 651 I N 0.290 120.798 120.570 -0.103 0.000 2.208 651 I HA -0.326 3.850 4.170 0.010 0.000 0.245 651 I C 2.793 178.858 176.117 -0.086 0.000 1.097 651 I CA 1.430 62.671 61.300 -0.099 0.000 1.363 651 I CB -0.322 37.614 38.000 -0.106 0.000 1.051 651 I HN 0.179 nan 8.210 nan 0.000 0.413 652 S N 0.808 116.454 115.700 -0.089 0.000 2.370 652 S HA -0.202 4.274 4.470 0.010 0.000 0.226 652 S C 1.979 176.530 174.600 -0.081 0.000 1.033 652 S CA 1.471 59.623 58.200 -0.081 0.000 1.011 652 S CB -0.312 62.837 63.200 -0.085 0.000 0.852 652 S HN 0.331 nan 8.310 nan 0.000 0.457 653 L N 1.480 122.657 121.223 -0.075 0.000 1.994 653 L HA 0.044 4.390 4.340 0.010 0.000 0.208 653 L C 2.365 179.188 176.870 -0.080 0.000 1.071 653 L CA 2.065 56.863 54.840 -0.070 0.000 0.745 653 L CB -0.739 41.304 42.059 -0.027 0.000 0.892 653 L HN 0.370 nan 8.230 nan 0.000 0.431 654 M N -0.662 118.907 119.600 -0.051 0.000 2.106 654 M HA -0.255 4.231 4.480 0.010 0.000 0.259 654 M C 2.009 178.267 176.300 -0.070 0.000 1.068 654 M CA 2.234 57.509 55.300 -0.041 0.000 1.100 654 M CB -0.681 31.916 32.600 -0.004 0.000 1.351 654 M HN 0.383 nan 8.290 nan 0.000 0.404 655 D N 0.358 120.711 120.400 -0.079 0.000 2.117 655 D HA -0.149 4.497 4.640 0.010 0.000 0.197 655 D C 1.791 178.041 176.300 -0.083 0.000 0.987 655 D CA 1.436 55.389 54.000 -0.078 0.000 0.829 655 D CB 0.119 40.877 40.800 -0.070 0.000 0.961 655 D HN 0.238 nan 8.370 nan 0.000 0.460 656 K N -0.468 119.874 120.400 -0.097 0.000 2.097 656 K HA -0.038 4.288 4.320 0.010 0.000 0.205 656 K C 2.255 178.766 176.600 -0.149 0.000 1.050 656 K CA 0.723 56.944 56.287 -0.110 0.000 0.938 656 K CB -0.052 32.380 32.500 -0.114 0.000 0.718 656 K HN 0.250 nan 8.250 nan 0.000 0.442 657 L N 0.726 121.822 121.223 -0.211 0.000 2.056 657 L HA -0.169 4.177 4.340 0.010 0.000 0.207 657 L C 2.282 179.025 176.870 -0.211 0.000 1.078 657 L CA 0.993 55.620 54.840 -0.356 0.000 0.749 657 L CB -0.459 41.239 42.059 -0.601 0.000 0.901 657 L HN 0.134 nan 8.230 nan 0.000 0.433 658 L N -0.543 120.602 121.223 -0.131 0.000 2.046 658 L HA -0.186 4.160 4.340 0.010 0.000 0.208 658 L C 2.797 179.597 176.870 -0.116 0.000 1.077 658 L CA 1.291 56.068 54.840 -0.104 0.000 0.747 658 L CB -0.416 41.622 42.059 -0.035 0.000 0.896 658 L HN 0.152 nan 8.230 nan 0.000 0.432 659 R N -0.185 120.262 120.500 -0.089 0.000 2.115 659 R HA -0.161 4.186 4.340 0.010 0.000 0.230 659 R C 2.279 178.539 176.300 -0.068 0.000 1.111 659 R CA 1.023 57.083 56.100 -0.066 0.000 0.976 659 R CB -0.160 30.108 30.300 -0.053 0.000 0.870 659 R HN 0.228 nan 8.270 nan 0.000 0.445 660 K N 0.736 121.088 120.400 -0.080 0.000 2.288 660 K HA -0.096 4.230 4.320 0.010 0.000 0.201 660 K C 0.557 177.129 176.600 -0.046 0.000 1.048 660 K CA 0.980 57.235 56.287 -0.053 0.000 0.956 660 K CB 0.380 32.850 32.500 -0.051 0.000 0.746 660 K HN 0.019 nan 8.250 nan 0.000 0.461 661 E N 0.989 121.126 120.200 -0.106 0.000 2.394 661 E HA -0.034 4.322 4.350 0.010 0.000 0.191 661 E C -0.381 176.125 176.600 -0.156 0.000 1.044 661 E CA -0.080 56.213 56.400 -0.179 0.000 0.939 661 E CB -0.184 29.225 29.700 -0.485 0.000 1.089 661 E HN 0.254 nan 8.360 nan 0.000 0.456 662 N N 0.518 119.169 118.700 -0.082 0.000 2.740 662 N HA -0.213 4.534 4.740 0.010 0.000 0.248 662 N C -1.379 174.113 175.510 -0.030 0.000 1.062 662 N CA 0.220 53.246 53.050 -0.039 0.000 0.704 662 N CB -1.082 37.398 38.487 -0.013 0.000 0.968 662 N HN 0.137 nan 8.380 nan 0.000 0.547 663 L N 0.910 122.103 121.223 -0.050 0.000 2.471 663 L HA 0.428 4.774 4.340 0.010 0.000 0.263 663 L C -1.054 175.808 176.870 -0.013 0.000 0.985 663 L CA -0.762 54.071 54.840 -0.012 0.000 0.868 663 L CB 1.325 43.393 42.059 0.014 0.000 1.203 663 L HN 0.154 nan 8.230 nan 0.000 0.429 664 D N 4.542 124.941 120.400 -0.001 0.000 2.443 664 D HA 0.245 4.891 4.640 0.010 0.000 0.221 664 D C 0.347 176.656 176.300 0.016 0.000 1.097 664 D CA -0.090 53.911 54.000 0.002 0.000 0.865 664 D CB 0.848 41.651 40.800 0.005 0.000 1.034 664 D HN 0.587 nan 8.370 nan 0.000 0.511 665 L N 3.354 124.585 121.223 0.013 0.000 2.685 665 L HA 0.130 4.477 4.340 0.010 0.000 0.233 665 L C 0.532 177.435 176.870 0.056 0.000 1.173 665 L CA -0.285 54.572 54.840 0.028 0.000 0.961 665 L CB -0.237 41.827 42.059 0.008 0.000 1.217 665 L HN 0.319 nan 8.230 nan 0.000 0.478 666 K N 0.463 120.897 120.400 0.057 0.000 3.150 666 K HA -0.160 4.166 4.320 0.010 0.000 0.267 666 K C -0.196 176.488 176.600 0.141 0.000 1.028 666 K CA 0.669 57.010 56.287 0.090 0.000 0.753 666 K CB -2.252 30.312 32.500 0.106 0.000 1.288 666 K HN 0.362 nan 8.250 nan 0.000 0.473 667 L N -0.171 121.112 121.223 0.100 0.000 2.468 667 L HA 0.282 4.628 4.340 0.010 0.000 0.254 667 L C 0.982 177.956 176.870 0.174 0.000 1.171 667 L CA -0.249 54.685 54.840 0.157 0.000 0.809 667 L CB 0.664 42.685 42.059 -0.064 0.000 1.155 667 L HN 0.025 nan 8.230 nan 0.000 0.473 668 T N 1.176 115.897 114.554 0.278 0.000 3.317 668 T HA 0.253 4.609 4.350 0.010 0.000 0.361 668 T C -2.458 172.316 174.700 0.123 0.000 1.499 668 T CA -0.789 61.340 62.100 0.048 0.000 1.529 668 T CB 0.583 69.211 68.868 -0.400 0.000 0.997 668 T HN 0.335 nan 8.240 nan 0.000 0.624 669 P HA 0.193 nan 4.420 nan 0.000 0.231 669 P C -0.276 177.000 177.300 -0.039 0.000 1.811 669 P CA -0.616 62.472 63.100 -0.020 0.000 1.051 669 P CB -0.891 30.789 31.700 -0.033 0.000 1.951 670 Y N 0.070 120.390 120.300 0.033 0.000 2.457 670 Y HA 0.271 4.828 4.550 0.010 0.000 0.341 670 Y C 0.528 176.484 175.900 0.094 0.000 1.240 670 Y CA -0.931 57.187 58.100 0.030 0.000 1.437 670 Y CB 0.263 38.721 38.460 -0.003 0.000 1.328 670 Y HN -0.068 nan 8.280 nan 0.000 0.588 671 K N 2.877 123.441 120.400 0.274 0.000 2.298 671 K HA 0.450 4.776 4.320 0.010 0.000 0.280 671 K C -1.037 175.741 176.600 0.296 0.000 1.032 671 K CA -0.520 55.900 56.287 0.222 0.000 0.958 671 K CB 1.693 34.335 32.500 0.237 0.000 0.978 671 K HN 0.648 nan 8.250 nan 0.000 0.472 672 V N 3.944 123.993 119.914 0.225 0.000 2.638 672 V HA 0.424 4.550 4.120 0.010 0.000 0.306 672 V C -0.990 175.254 176.094 0.251 0.000 1.052 672 V CA -1.036 61.418 62.300 0.257 0.000 0.885 672 V CB 1.908 33.861 31.823 0.217 0.000 0.999 672 V HN 0.592 nan 8.190 nan 0.000 0.424 673 L N 4.255 125.637 121.223 0.265 0.000 2.482 673 L HA 0.887 5.233 4.340 0.010 0.000 0.269 673 L C 0.104 177.102 176.870 0.214 0.000 0.967 673 L CA -0.164 54.824 54.840 0.247 0.000 0.851 673 L CB 1.650 43.805 42.059 0.159 0.000 1.242 673 L HN 0.789 nan 8.230 nan 0.000 0.404 674 A N 2.517 125.451 122.820 0.190 0.000 2.409 674 A HA 0.482 4.808 4.320 0.010 0.000 0.267 674 A C 1.002 178.674 177.584 0.146 0.000 1.127 674 A CA 0.389 52.503 52.037 0.129 0.000 0.795 674 A CB 0.055 19.116 19.000 0.100 0.000 1.061 674 A HN 0.907 nan 8.150 nan 0.000 0.502 675 T N -0.651 113.979 114.554 0.127 0.000 3.060 675 T HA 0.372 4.728 4.350 0.010 0.000 0.249 675 T C 0.679 175.504 174.700 0.210 0.000 1.079 675 T CA 0.587 62.808 62.100 0.203 0.000 1.013 675 T CB -0.139 68.875 68.868 0.243 0.000 0.975 675 T HN 0.961 nan 8.240 nan 0.000 0.518 676 S N 0.320 115.943 115.700 -0.129 0.000 2.703 676 S HA 0.403 4.879 4.470 0.010 0.000 0.273 676 S C 0.884 175.373 174.600 -0.184 0.000 1.178 676 S CA 0.149 58.204 58.200 -0.242 0.000 0.838 676 S CB 0.916 63.707 63.200 -0.681 0.000 1.178 676 S HN 0.302 nan 8.310 nan 0.000 0.494 677 T N -0.250 114.222 114.554 -0.136 0.000 3.085 677 T HA 0.231 4.587 4.350 0.010 0.000 0.263 677 T C 0.931 175.565 174.700 -0.111 0.000 1.127 677 T CA 0.812 62.855 62.100 -0.094 0.000 1.103 677 T CB -0.331 68.502 68.868 -0.058 0.000 0.921 677 T HN 0.534 nan 8.240 nan 0.000 0.510 678 K N 0.098 120.392 120.400 -0.177 0.000 2.373 678 K HA 0.229 4.555 4.320 0.010 0.000 0.200 678 K C -0.133 176.424 176.600 -0.072 0.000 1.054 678 K CA -0.153 56.073 56.287 -0.101 0.000 1.065 678 K CB 0.516 33.006 32.500 -0.016 0.000 0.886 678 K HN 0.769 nan 8.250 nan 0.000 0.546 679 H N -2.819 116.211 119.070 -0.067 0.000 2.981 679 H HA 0.750 5.312 4.556 0.010 0.000 0.327 679 H C -0.295 174.906 175.328 -0.212 0.000 1.342 679 H CA -1.069 54.847 56.048 -0.220 0.000 1.123 679 H CB 1.386 31.018 29.762 -0.217 0.000 1.851 679 H HN 0.036 nan 8.280 nan 0.000 0.531 680 G N -0.688 107.957 108.800 -0.257 0.000 2.316 680 G HA2 0.402 4.368 3.960 0.010 0.000 0.296 680 G HA3 0.402 4.368 3.960 0.010 0.000 0.296 680 G C -2.145 172.581 174.900 -0.289 0.000 1.399 680 G CA -1.112 43.906 45.100 -0.137 0.000 0.833 680 G HN 0.411 nan 8.290 nan 0.000 0.565 681 F N -0.071 119.985 119.950 0.178 0.000 2.507 681 F HA 0.865 5.398 4.527 0.010 0.000 0.327 681 F C 0.779 176.697 175.800 0.196 0.000 1.068 681 F CA -0.609 57.535 58.000 0.241 0.000 0.965 681 F CB 2.350 41.485 39.000 0.226 0.000 1.192 681 F HN 0.206 nan 8.300 nan 0.000 0.476 682 M N 1.297 121.153 119.600 0.428 0.000 2.446 682 M HA 0.283 4.769 4.480 0.010 0.000 0.294 682 M C -0.871 175.640 176.300 0.351 0.000 1.158 682 M CA -0.804 54.716 55.300 0.366 0.000 0.899 682 M CB 2.510 35.279 32.600 0.280 0.000 1.687 682 M HN 0.550 nan 8.290 nan 0.000 0.455 683 Q N 2.014 122.014 119.800 0.333 0.000 2.297 683 Q HA 0.205 4.551 4.340 0.010 0.000 0.267 683 Q C -1.524 174.532 176.000 0.093 0.000 1.006 683 Q CA 0.026 55.965 55.803 0.226 0.000 0.896 683 Q CB 0.711 29.584 28.738 0.226 0.000 1.186 683 Q HN 0.590 nan 8.270 nan 0.000 0.392 684 F N 6.326 126.239 119.950 -0.062 0.000 2.421 684 F HA 0.271 4.804 4.527 0.010 0.000 0.358 684 F C -0.575 175.158 175.800 -0.112 0.000 1.115 684 F CA -0.704 57.246 58.000 -0.083 0.000 1.160 684 F CB 0.445 39.402 39.000 -0.072 0.000 1.123 684 F HN 0.419 nan 8.300 nan 0.000 0.508 685 I N 6.172 126.396 120.570 -0.576 0.000 2.331 685 I HA 0.145 4.322 4.170 0.010 0.000 0.292 685 I C 0.179 176.013 176.117 -0.472 0.000 0.998 685 I CA -0.478 60.590 61.300 -0.387 0.000 1.267 685 I CB 1.198 38.996 38.000 -0.338 0.000 1.386 685 I HN 0.608 nan 8.210 nan 0.000 0.476 686 Q N 5.688 125.414 119.800 -0.124 0.000 2.274 686 Q HA 0.277 4.624 4.340 0.010 0.000 0.280 686 Q C -0.589 175.436 176.000 0.041 0.000 1.047 686 Q CA 0.279 56.104 55.803 0.038 0.000 0.907 686 Q CB 0.622 29.451 28.738 0.152 0.000 1.171 686 Q HN 0.896 nan 8.270 nan 0.000 0.381 687 S N 1.262 116.988 115.700 0.043 0.000 2.645 687 S HA 0.492 4.968 4.470 0.010 0.000 0.268 687 S C -1.370 173.236 174.600 0.009 0.000 1.110 687 S CA -1.030 57.208 58.200 0.063 0.000 0.823 687 S CB 0.919 64.188 63.200 0.115 0.000 1.091 687 S HN 0.356 nan 8.310 nan 0.000 0.466 688 V N 1.305 121.184 119.914 -0.059 0.000 2.588 688 V HA 0.613 4.739 4.120 0.010 0.000 0.304 688 V C -2.712 173.243 176.094 -0.232 0.000 1.042 688 V CA -2.138 60.092 62.300 -0.116 0.000 0.877 688 V CB 1.618 33.358 31.823 -0.139 0.000 0.996 688 V HN 0.808 nan 8.190 nan 0.000 0.425 689 P HA 0.113 nan 4.420 nan 0.000 0.268 689 P C 1.019 178.173 177.300 -0.245 0.000 1.204 689 P CA 0.150 63.115 63.100 -0.225 0.000 0.768 689 P CB 0.855 32.473 31.700 -0.136 0.000 0.842 690 V N 3.237 122.991 119.914 -0.266 0.000 2.469 690 V HA -0.302 3.825 4.120 0.010 0.000 0.251 690 V C 2.320 178.297 176.094 -0.195 0.000 1.064 690 V CA 2.623 64.767 62.300 -0.260 0.000 1.066 690 V CB -1.482 30.202 31.823 -0.231 0.000 0.667 690 V HN 0.665 nan 8.190 nan 0.000 0.461 691 A N -0.269 122.466 122.820 -0.142 0.000 1.883 691 A HA -0.320 4.007 4.320 0.010 0.000 0.217 691 A C 2.283 179.808 177.584 -0.098 0.000 1.186 691 A CA 2.223 54.199 52.037 -0.102 0.000 0.624 691 A CB -0.543 18.414 19.000 -0.071 0.000 0.822 691 A HN 0.629 nan 8.150 nan 0.000 0.444 692 E N -0.439 119.700 120.200 -0.101 0.000 2.150 692 E HA -0.107 4.249 4.350 0.010 0.000 0.193 692 E C 1.816 178.364 176.600 -0.087 0.000 0.985 692 E CA 1.135 57.491 56.400 -0.073 0.000 0.814 692 E CB -0.109 29.560 29.700 -0.052 0.000 0.752 692 E HN 0.336 nan 8.360 nan 0.000 0.466 693 V N 0.770 120.577 119.914 -0.178 0.000 2.295 693 V HA -0.255 3.872 4.120 0.010 0.000 0.246 693 V C 2.250 178.272 176.094 -0.121 0.000 1.049 693 V CA 1.221 63.387 62.300 -0.223 0.000 1.024 693 V CB -0.386 31.153 31.823 -0.474 0.000 0.648 693 V HN 0.303 nan 8.190 nan 0.000 0.447 694 L N 0.084 121.232 121.223 -0.125 0.000 2.083 694 L HA -0.162 4.184 4.340 0.010 0.000 0.209 694 L C 2.130 178.968 176.870 -0.054 0.000 1.083 694 L CA 2.115 56.903 54.840 -0.087 0.000 0.752 694 L CB -0.957 41.048 42.059 -0.090 0.000 0.899 694 L HN 0.393 nan 8.230 nan 0.000 0.433 695 D N -1.575 118.796 120.400 -0.048 0.000 2.117 695 D HA -0.151 4.495 4.640 0.010 0.000 0.198 695 D C 2.100 178.394 176.300 -0.009 0.000 0.982 695 D CA 1.615 55.598 54.000 -0.028 0.000 0.828 695 D CB 0.247 41.032 40.800 -0.026 0.000 0.967 695 D HN 0.425 nan 8.370 nan 0.000 0.464 696 T N -2.995 111.563 114.554 0.006 0.000 3.010 696 T HA 0.095 4.451 4.350 0.010 0.000 0.252 696 T C 1.477 176.201 174.700 0.039 0.000 1.047 696 T CA 0.380 62.501 62.100 0.035 0.000 1.140 696 T CB 0.118 69.032 68.868 0.077 0.000 0.885 696 T HN -0.048 nan 8.240 nan 0.000 0.464 697 E N 0.356 120.581 120.200 0.041 0.000 2.485 697 E HA 0.322 4.678 4.350 0.010 0.000 0.213 697 E C 1.706 178.306 176.600 0.001 0.000 0.923 697 E CA 0.725 57.148 56.400 0.039 0.000 1.054 697 E CB 0.823 30.595 29.700 0.120 0.000 1.077 697 E HN 0.623 nan 8.360 nan 0.000 0.509 698 G N 1.851 110.640 108.800 -0.019 0.000 2.317 698 G HA2 -0.279 3.687 3.960 0.010 0.000 0.227 698 G HA3 -0.279 3.687 3.960 0.010 0.000 0.227 698 G C 0.488 175.360 174.900 -0.048 0.000 1.042 698 G CA 0.541 45.622 45.100 -0.032 0.000 0.623 698 G HN 0.572 nan 8.290 nan 0.000 0.509 699 S N -1.282 114.385 115.700 -0.056 0.000 2.588 699 S HA 0.704 5.180 4.470 0.010 0.000 0.269 699 S C 0.817 175.337 174.600 -0.134 0.000 1.157 699 S CA -0.132 58.017 58.200 -0.084 0.000 0.824 699 S CB 1.085 64.250 63.200 -0.058 0.000 1.126 699 S HN 0.430 nan 8.310 nan 0.000 0.464 700 I N 1.274 121.716 120.570 -0.213 0.000 2.315 700 I HA -0.180 3.996 4.170 0.010 0.000 0.248 700 I C 2.808 178.664 176.117 -0.436 0.000 1.117 700 I CA 1.216 62.265 61.300 -0.420 0.000 1.404 700 I CB -0.334 37.379 38.000 -0.480 0.000 1.071 700 I HN 0.701 nan 8.210 nan 0.000 0.419 701 Q N 0.489 120.176 119.800 -0.189 0.000 2.084 701 Q HA -0.196 4.150 4.340 0.010 0.000 0.202 701 Q C 1.970 177.973 176.000 0.005 0.000 0.978 701 Q CA 1.353 57.137 55.803 -0.031 0.000 0.844 701 Q CB -0.243 28.508 28.738 0.022 0.000 0.898 701 Q HN 0.517 nan 8.270 nan 0.000 0.426 702 N N 0.458 119.147 118.700 -0.018 0.000 2.166 702 N HA -0.147 4.599 4.740 0.010 0.000 0.186 702 N C 1.410 176.917 175.510 -0.005 0.000 1.019 702 N CA 0.840 53.884 53.050 -0.011 0.000 0.856 702 N CB -0.422 38.056 38.487 -0.016 0.000 0.993 702 N HN 0.187 nan 8.380 nan 0.000 0.426 703 F N 0.702 120.555 119.950 -0.161 0.000 2.102 703 F HA -0.122 4.412 4.527 0.010 0.000 0.298 703 F C 1.774 177.582 175.800 0.014 0.000 1.105 703 F CA 1.209 59.136 58.000 -0.121 0.000 1.239 703 F CB -0.265 38.607 39.000 -0.214 0.000 0.991 703 F HN -0.141 nan 8.300 nan 0.000 0.474 704 F N 0.674 120.675 119.950 0.085 0.000 2.234 704 F HA -0.048 4.485 4.527 0.010 0.000 0.299 704 F C 2.561 178.318 175.800 -0.072 0.000 1.087 704 F CA 1.110 59.106 58.000 -0.007 0.000 1.340 704 F CB -1.228 37.784 39.000 0.019 0.000 1.031 704 F HN -0.098 nan 8.300 nan 0.000 0.500 705 R N 0.258 120.818 120.500 0.101 0.000 2.073 705 R HA -0.172 4.174 4.340 0.010 0.000 0.234 705 R C 2.316 178.562 176.300 -0.090 0.000 1.134 705 R CA 1.570 57.674 56.100 0.007 0.000 0.952 705 R CB -0.284 30.010 30.300 -0.009 0.000 0.850 705 R HN 0.186 nan 8.270 nan 0.000 0.433 706 K N -0.396 119.871 120.400 -0.221 0.000 2.026 706 K HA -0.166 4.160 4.320 0.010 0.000 0.208 706 K C 1.293 177.629 176.600 -0.440 0.000 1.048 706 K CA 1.592 57.624 56.287 -0.424 0.000 0.929 706 K CB 0.024 32.086 32.500 -0.731 0.000 0.713 706 K HN 0.253 nan 8.250 nan 0.000 0.439 707 Y N -1.525 118.661 120.300 -0.189 0.000 2.458 707 Y HA 0.294 4.851 4.550 0.010 0.000 0.254 707 Y C 0.519 176.367 175.900 -0.085 0.000 1.120 707 Y CA -0.237 57.755 58.100 -0.181 0.000 1.282 707 Y CB 1.172 39.418 38.460 -0.356 0.000 1.109 707 Y HN 0.071 nan 8.280 nan 0.000 0.526 708 A N 0.823 123.686 122.820 0.072 0.000 3.415 708 A HA 0.345 4.671 4.320 0.010 0.000 0.244 708 A C -2.868 174.731 177.584 0.024 0.000 0.988 708 A CA -1.160 50.907 52.037 0.049 0.000 0.991 708 A CB -0.288 18.737 19.000 0.042 0.000 1.240 708 A HN -0.133 nan 8.150 nan 0.000 0.541 709 P HA 0.329 nan 4.420 nan 0.000 0.272 709 P C -0.083 177.220 177.300 0.004 0.000 1.230 709 P CA 0.285 63.386 63.100 0.001 0.000 0.788 709 P CB 1.376 33.068 31.700 -0.014 0.000 0.949 710 S N -0.138 115.565 115.700 0.005 0.000 2.616 710 S HA 0.092 4.568 4.470 0.010 0.000 0.276 710 S C 0.748 175.352 174.600 0.007 0.000 1.159 710 S CA -0.559 57.644 58.200 0.005 0.000 1.000 710 S CB 0.635 63.837 63.200 0.004 0.000 1.117 710 S HN 0.524 nan 8.310 nan 0.000 0.464 711 E N 3.458 123.661 120.200 0.006 0.000 2.070 711 E HA -0.183 4.173 4.350 0.010 0.000 0.197 711 E C 0.610 177.215 176.600 0.009 0.000 1.004 711 E CA 1.868 58.272 56.400 0.006 0.000 0.805 711 E CB 0.006 29.709 29.700 0.005 0.000 0.744 711 E HN 0.753 nan 8.360 nan 0.000 0.451 712 N N -0.501 118.204 118.700 0.010 0.000 2.235 712 N HA 0.147 4.893 4.740 0.010 0.000 0.209 712 N C -0.058 175.460 175.510 0.014 0.000 1.122 712 N CA 0.255 53.312 53.050 0.012 0.000 0.845 712 N CB 1.348 39.842 38.487 0.011 0.000 1.004 712 N HN 0.069 nan 8.380 nan 0.000 0.499 713 G N 1.095 109.903 108.800 0.014 0.000 2.562 713 G HA2 0.285 4.251 3.960 0.010 0.000 0.275 713 G HA3 0.285 4.251 3.960 0.010 0.000 0.275 713 G C -2.409 172.505 174.900 0.023 0.000 1.196 713 G CA -1.131 43.978 45.100 0.016 0.000 0.908 713 G HN -0.052 nan 8.290 nan 0.000 0.524 714 P HA 0.055 nan 4.420 nan 0.000 0.266 714 P C -0.243 177.085 177.300 0.045 0.000 1.215 714 P CA 0.202 63.326 63.100 0.041 0.000 0.763 714 P CB 0.122 31.853 31.700 0.051 0.000 0.806 715 N N 2.678 121.404 118.700 0.043 0.000 2.714 715 N HA -0.211 4.535 4.740 0.010 0.000 0.250 715 N C 0.896 176.429 175.510 0.039 0.000 1.117 715 N CA 0.891 53.967 53.050 0.043 0.000 0.719 715 N CB -1.740 36.782 38.487 0.058 0.000 1.081 715 N HN 0.833 nan 8.380 nan 0.000 0.557 716 G N -1.215 107.603 108.800 0.030 0.000 2.148 716 G HA2 -0.314 3.652 3.960 0.010 0.000 0.254 716 G HA3 -0.314 3.652 3.960 0.010 0.000 0.254 716 G C 0.070 174.987 174.900 0.027 0.000 0.981 716 G CA 0.579 45.693 45.100 0.023 0.000 0.670 716 G HN 0.510 nan 8.290 nan 0.000 0.528 717 I N 0.708 121.297 120.570 0.033 0.000 2.562 717 I HA 0.479 4.655 4.170 0.010 0.000 0.301 717 I C 1.034 177.148 176.117 -0.006 0.000 1.003 717 I CA -0.815 60.500 61.300 0.025 0.000 1.127 717 I CB 1.939 39.966 38.000 0.045 0.000 1.304 717 I HN 0.128 nan 8.210 nan 0.000 0.446 718 S N 3.956 119.641 115.700 -0.025 0.000 2.596 718 S HA 0.062 4.538 4.470 0.010 0.000 0.298 718 S C 1.339 175.916 174.600 -0.040 0.000 1.255 718 S CA 0.133 58.315 58.200 -0.029 0.000 1.083 718 S CB 0.701 63.881 63.200 -0.032 0.000 0.837 718 S HN 0.746 nan 8.310 nan 0.000 0.499 719 A N 4.556 127.367 122.820 -0.014 0.000 1.917 719 A HA -0.181 4.145 4.320 0.010 0.000 0.219 719 A C 2.067 179.646 177.584 -0.008 0.000 1.182 719 A CA 2.050 54.085 52.037 -0.003 0.000 0.633 719 A CB -0.950 18.056 19.000 0.010 0.000 0.819 719 A HN 1.006 nan 8.150 nan 0.000 0.448 720 E N -0.447 119.746 120.200 -0.012 0.000 2.077 720 E HA -0.138 4.218 4.350 0.010 0.000 0.193 720 E C 1.844 178.427 176.600 -0.029 0.000 0.989 720 E CA 1.471 57.866 56.400 -0.007 0.000 0.800 720 E CB -0.131 29.568 29.700 -0.001 0.000 0.746 720 E HN 0.334 nan 8.360 nan 0.000 0.452 721 V N 0.801 120.665 119.914 -0.084 0.000 2.358 721 V HA -0.241 3.885 4.120 0.010 0.000 0.246 721 V C 2.381 178.329 176.094 -0.244 0.000 1.047 721 V CA 1.759 63.945 62.300 -0.190 0.000 1.035 721 V CB -0.375 31.262 31.823 -0.310 0.000 0.658 721 V HN 0.387 nan 8.190 nan 0.000 0.452 722 M N 0.907 120.399 119.600 -0.180 0.000 2.117 722 M HA -0.153 4.333 4.480 0.010 0.000 0.262 722 M C 1.788 178.137 176.300 0.082 0.000 1.065 722 M CA 2.205 57.481 55.300 -0.040 0.000 1.114 722 M CB -0.807 31.800 32.600 0.011 0.000 1.361 722 M HN 0.434 nan 8.290 nan 0.000 0.408 723 D N -1.268 119.161 120.400 0.049 0.000 2.116 723 D HA -0.182 4.464 4.640 0.010 0.000 0.193 723 D C 1.533 177.884 176.300 0.085 0.000 0.998 723 D CA 2.223 56.263 54.000 0.066 0.000 0.836 723 D CB -0.174 40.652 40.800 0.042 0.000 0.951 723 D HN 0.438 nan 8.370 nan 0.000 0.449 724 T N -1.188 113.412 114.554 0.077 0.000 2.746 724 T HA -0.170 4.186 4.350 0.010 0.000 0.267 724 T C 1.571 176.376 174.700 0.174 0.000 1.039 724 T CA 1.299 63.463 62.100 0.107 0.000 1.142 724 T CB -0.666 68.255 68.868 0.089 0.000 0.866 724 T HN 0.343 nan 8.240 nan 0.000 0.444 725 Y N 1.580 121.915 120.300 0.059 0.000 2.145 725 Y HA -0.163 4.393 4.550 0.010 0.000 0.286 725 Y C 2.345 178.354 175.900 0.182 0.000 1.145 725 Y CA 0.933 59.122 58.100 0.148 0.000 1.148 725 Y CB -0.484 38.068 38.460 0.153 0.000 0.981 725 Y HN -0.070 nan 8.280 nan 0.000 0.507 726 V N 1.009 120.978 119.914 0.092 0.000 2.287 726 V HA -0.365 3.762 4.120 0.010 0.000 0.248 726 V C 2.251 178.399 176.094 0.091 0.000 1.053 726 V CA 2.483 64.819 62.300 0.059 0.000 1.027 726 V CB -0.608 31.306 31.823 0.152 0.000 0.646 726 V HN 0.382 nan 8.190 nan 0.000 0.447 727 K N 0.555 121.008 120.400 0.088 0.000 2.057 727 K HA -0.166 4.161 4.320 0.010 0.000 0.207 727 K C 2.399 179.062 176.600 0.104 0.000 1.049 727 K CA 1.824 58.159 56.287 0.081 0.000 0.931 727 K CB -0.376 32.165 32.500 0.068 0.000 0.714 727 K HN 0.658 nan 8.250 nan 0.000 0.440 728 S N 0.603 116.383 115.700 0.132 0.000 2.368 728 S HA -0.159 4.318 4.470 0.010 0.000 0.224 728 S C 2.346 177.116 174.600 0.284 0.000 1.029 728 S CA 1.128 59.469 58.200 0.236 0.000 0.988 728 S CB -0.807 62.576 63.200 0.305 0.000 0.838 728 S HN 0.311 nan 8.310 nan 0.000 0.462 729 C N 2.304 121.666 119.300 0.104 0.000 2.398 729 C HA 0.041 4.507 4.460 0.010 0.000 0.276 729 C C 3.356 178.571 174.990 0.376 0.000 1.222 729 C CA 0.851 59.949 59.018 0.134 0.000 1.746 729 C CB -1.777 25.860 27.740 -0.172 0.000 2.039 729 C HN 0.772 nan 8.230 nan 0.000 0.470 730 A N 0.596 123.619 122.820 0.339 0.000 1.873 730 A HA 0.128 4.454 4.320 0.010 0.000 0.215 730 A C 2.431 180.057 177.584 0.071 0.000 1.186 730 A CA 2.007 54.123 52.037 0.131 0.000 0.616 730 A CB -1.371 17.565 19.000 -0.107 0.000 0.823 730 A HN 0.539 nan 8.150 nan 0.000 0.442 731 G N -1.375 107.465 108.800 0.067 0.000 2.491 731 G HA2 -0.288 3.679 3.960 0.010 0.000 0.218 731 G HA3 -0.288 3.679 3.960 0.010 0.000 0.218 731 G C 1.465 176.339 174.900 -0.043 0.000 1.180 731 G CA 1.398 46.486 45.100 -0.020 0.000 0.774 731 G HN 0.536 nan 8.290 nan 0.000 0.562 732 Y N -0.081 120.318 120.300 0.166 0.000 2.373 732 Y HA -0.023 4.533 4.550 0.010 0.000 0.293 732 Y C 3.051 179.035 175.900 0.140 0.000 1.129 732 Y CA 0.442 58.656 58.100 0.190 0.000 1.226 732 Y CB -0.356 38.316 38.460 0.353 0.000 1.000 732 Y HN 0.231 nan 8.280 nan 0.000 0.549 733 C N -1.354 118.120 119.300 0.290 0.000 2.440 733 C HA -0.092 4.374 4.460 0.010 0.000 0.278 733 C C 2.698 177.765 174.990 0.127 0.000 1.295 733 C CA 0.853 60.003 59.018 0.219 0.000 1.738 733 C CB -0.961 26.946 27.740 0.278 0.000 1.987 733 C HN 0.334 nan 8.230 nan 0.000 0.492 734 V N 0.752 120.716 119.914 0.084 0.000 2.379 734 V HA -0.137 3.989 4.120 0.010 0.000 0.245 734 V C 2.092 178.278 176.094 0.153 0.000 1.044 734 V CA 1.737 64.097 62.300 0.100 0.000 1.036 734 V CB -0.488 31.390 31.823 0.093 0.000 0.664 734 V HN 0.502 nan 8.190 nan 0.000 0.453 735 I N 1.166 121.785 120.570 0.083 0.000 2.252 735 I HA -0.213 3.963 4.170 0.010 0.000 0.245 735 I C 2.715 178.851 176.117 0.031 0.000 1.102 735 I CA 2.007 63.329 61.300 0.037 0.000 1.385 735 I CB -0.616 37.351 38.000 -0.055 0.000 1.064 735 I HN 0.492 nan 8.210 nan 0.000 0.414 736 T N -1.683 112.907 114.554 0.060 0.000 2.951 736 T HA -0.237 4.119 4.350 0.010 0.000 0.268 736 T C 1.857 176.574 174.700 0.029 0.000 1.073 736 T CA 0.949 63.061 62.100 0.019 0.000 1.134 736 T CB -0.721 68.103 68.868 -0.074 0.000 0.884 736 T HN 0.448 nan 8.240 nan 0.000 0.479 737 Y N 2.093 122.369 120.300 -0.041 0.000 2.163 737 Y HA 0.060 4.616 4.550 0.010 0.000 0.288 737 Y C 1.985 177.832 175.900 -0.088 0.000 1.136 737 Y CA 0.796 58.858 58.100 -0.063 0.000 1.147 737 Y CB -0.477 37.925 38.460 -0.096 0.000 0.987 737 Y HN 0.185 nan 8.280 nan 0.000 0.509 738 I N 0.198 120.560 120.570 -0.347 0.000 2.179 738 I HA -0.306 3.870 4.170 0.010 0.000 0.242 738 I C 1.994 177.867 176.117 -0.407 0.000 1.088 738 I CA 1.427 62.427 61.300 -0.500 0.000 1.357 738 I CB -0.356 37.467 38.000 -0.296 0.000 1.051 738 I HN 0.244 nan 8.210 nan 0.000 0.409 739 L N 0.575 121.662 121.223 -0.225 0.000 2.599 739 L HA 0.148 4.494 4.340 0.010 0.000 0.230 739 L C 1.414 178.203 176.870 -0.135 0.000 1.141 739 L CA 0.404 55.146 54.840 -0.164 0.000 0.877 739 L CB -0.696 41.316 42.059 -0.077 0.000 1.009 739 L HN 0.497 nan 8.230 nan 0.000 0.447 740 G N 0.855 109.560 108.800 -0.159 0.000 2.249 740 G HA2 -0.255 3.711 3.960 0.010 0.000 0.273 740 G HA3 -0.255 3.711 3.960 0.010 0.000 0.273 740 G C 0.204 175.107 174.900 0.004 0.000 1.036 740 G CA 0.115 45.157 45.100 -0.096 0.000 0.824 740 G HN 0.135 nan 8.290 nan 0.000 0.504 741 V N 0.395 120.333 119.914 0.039 0.000 2.529 741 V HA 0.529 4.655 4.120 0.010 0.000 0.292 741 V C 1.403 177.559 176.094 0.104 0.000 1.028 741 V CA 0.717 63.092 62.300 0.126 0.000 1.074 741 V CB 0.915 32.855 31.823 0.194 0.000 0.958 741 V HN 0.706 nan 8.190 nan 0.000 0.481 742 G N 2.531 111.412 108.800 0.136 0.000 2.753 742 G HA2 0.518 4.484 3.960 0.010 0.000 0.285 742 G HA3 0.518 4.484 3.960 0.010 0.000 0.285 742 G C -0.032 174.871 174.900 0.005 0.000 1.344 742 G CA -0.181 44.956 45.100 0.061 0.000 1.050 742 G HN 0.779 nan 8.290 nan 0.000 0.532 743 D N -1.412 118.905 120.400 -0.138 0.000 2.699 743 D HA -0.134 4.512 4.640 0.010 0.000 0.239 743 D C 0.012 176.239 176.300 -0.122 0.000 1.136 743 D CA 0.387 54.280 54.000 -0.179 0.000 0.668 743 D CB -0.425 40.209 40.800 -0.278 0.000 1.060 743 D HN 0.209 nan 8.370 nan 0.000 0.429 744 R N 1.485 121.937 120.500 -0.081 0.000 2.221 744 R HA 0.585 4.931 4.340 0.010 0.000 0.327 744 R C 0.454 176.709 176.300 -0.075 0.000 1.033 744 R CA -0.408 55.630 56.100 -0.103 0.000 0.887 744 R CB 0.641 30.959 30.300 0.030 0.000 1.057 744 R HN 0.625 nan 8.270 nan 0.000 0.455 745 H N -1.698 117.340 119.070 -0.053 0.000 2.942 745 H HA 0.384 4.946 4.556 0.010 0.000 0.316 745 H C 0.339 175.601 175.328 -0.111 0.000 1.323 745 H CA -0.960 55.041 56.048 -0.077 0.000 1.144 745 H CB 0.584 30.299 29.762 -0.079 0.000 1.866 745 H HN 0.267 nan 8.280 nan 0.000 0.545 746 L N -0.253 121.042 121.223 0.120 0.000 2.478 746 L HA 0.026 4.372 4.340 0.010 0.000 0.223 746 L C 0.582 177.444 176.870 -0.013 0.000 1.140 746 L CA 0.785 55.616 54.840 -0.015 0.000 0.842 746 L CB -0.142 41.888 42.059 -0.049 0.000 0.953 746 L HN 0.646 nan 8.230 nan 0.000 0.452 747 D N 0.403 120.916 120.400 0.188 0.000 2.350 747 D HA -0.036 4.610 4.640 0.010 0.000 0.213 747 D C 0.852 177.122 176.300 -0.050 0.000 1.031 747 D CA 0.486 54.537 54.000 0.085 0.000 0.861 747 D CB 0.180 41.056 40.800 0.128 0.000 0.926 747 D HN 0.503 nan 8.370 nan 0.000 0.520 748 N N 0.241 118.799 118.700 -0.238 0.000 2.235 748 N HA 0.067 4.813 4.740 0.010 0.000 0.231 748 N C -0.365 174.881 175.510 -0.441 0.000 1.177 748 N CA -0.290 52.537 53.050 -0.370 0.000 0.874 748 N CB 0.208 38.415 38.487 -0.465 0.000 1.097 748 N HN -0.058 nan 8.380 nan 0.000 0.518 749 L N 0.662 121.620 121.223 -0.441 0.000 2.305 749 L HA 0.601 4.947 4.340 0.010 0.000 0.284 749 L C -1.418 175.121 176.870 -0.552 0.000 1.013 749 L CA -0.718 53.773 54.840 -0.582 0.000 0.819 749 L CB 0.987 42.766 42.059 -0.467 0.000 1.227 749 L HN -0.021 nan 8.230 nan 0.000 0.417 750 L N 5.039 125.789 121.223 -0.789 0.000 2.319 750 L HA 0.716 5.062 4.340 0.010 0.000 0.267 750 L C -1.030 175.450 176.870 -0.649 0.000 1.011 750 L CA -0.560 53.784 54.840 -0.827 0.000 0.818 750 L CB 1.908 43.212 42.059 -1.258 0.000 1.316 750 L HN 0.544 nan 8.230 nan 0.000 0.432 751 L N 0.316 121.330 121.223 -0.348 0.000 2.455 751 L HA 0.728 5.074 4.340 0.010 0.000 0.264 751 L C -0.267 176.673 176.870 0.116 0.000 0.968 751 L CA -0.085 54.718 54.840 -0.061 0.000 0.827 751 L CB 2.191 44.136 42.059 -0.191 0.000 1.317 751 L HN 0.777 nan 8.230 nan 0.000 0.407 752 T N -0.257 114.485 114.554 0.314 0.000 2.944 752 T HA 0.448 4.804 4.350 0.010 0.000 0.284 752 T C 0.772 175.752 174.700 0.466 0.000 1.010 752 T CA -0.581 61.718 62.100 0.333 0.000 1.025 752 T CB 1.303 70.336 68.868 0.276 0.000 1.079 752 T HN 0.655 nan 8.240 nan 0.000 0.516 753 K N 0.180 120.792 120.400 0.353 0.000 2.365 753 K HA -0.009 4.317 4.320 0.010 0.000 0.199 753 K C 2.016 178.754 176.600 0.229 0.000 1.045 753 K CA 1.263 57.723 56.287 0.287 0.000 0.962 753 K CB -0.234 32.280 32.500 0.024 0.000 0.759 753 K HN 0.855 nan 8.250 nan 0.000 0.469 754 T N -3.029 111.640 114.554 0.191 0.000 3.129 754 T HA 0.170 4.526 4.350 0.010 0.000 0.251 754 T C 1.327 176.092 174.700 0.108 0.000 1.117 754 T CA 0.445 62.616 62.100 0.118 0.000 1.034 754 T CB 0.397 69.324 68.868 0.098 0.000 0.968 754 T HN 0.314 nan 8.240 nan 0.000 0.526 755 G N 1.125 110.058 108.800 0.222 0.000 2.179 755 G HA2 -0.205 3.762 3.960 0.010 0.000 0.220 755 G HA3 -0.205 3.762 3.960 0.010 0.000 0.220 755 G C -0.065 175.071 174.900 0.393 0.000 0.990 755 G CA -0.310 44.907 45.100 0.194 0.000 0.646 755 G HN 0.617 nan 8.290 nan 0.000 0.517 756 K N 0.328 120.939 120.400 0.352 0.000 2.339 756 K HA 0.547 4.873 4.320 0.010 0.000 0.286 756 K C 0.019 176.890 176.600 0.452 0.000 1.050 756 K CA -0.333 56.175 56.287 0.368 0.000 0.956 756 K CB 1.478 34.154 32.500 0.294 0.000 0.990 756 K HN 0.287 nan 8.250 nan 0.000 0.475 757 L N 5.285 126.758 121.223 0.417 0.000 2.309 757 L HA 0.599 4.945 4.340 0.010 0.000 0.282 757 L C -1.091 175.922 176.870 0.238 0.000 1.036 757 L CA -0.484 54.520 54.840 0.274 0.000 0.806 757 L CB 0.430 42.615 42.059 0.209 0.000 1.220 757 L HN 0.620 nan 8.230 nan 0.000 0.429 758 F N 1.368 121.172 119.950 -0.243 0.000 2.686 758 F HA 0.557 5.090 4.527 0.010 0.000 0.311 758 F C -1.231 174.223 175.800 -0.576 0.000 1.128 758 F CA -1.006 56.619 58.000 -0.626 0.000 0.946 758 F CB 1.088 39.932 39.000 -0.261 0.000 1.336 758 F HN 0.347 nan 8.300 nan 0.000 0.457 759 H N 1.921 120.729 119.070 -0.436 0.000 2.479 759 H HA 0.753 5.315 4.556 0.010 0.000 0.335 759 H C -0.449 174.901 175.328 0.036 0.000 1.142 759 H CA -0.328 55.605 56.048 -0.191 0.000 1.234 759 H CB 2.482 32.260 29.762 0.027 0.000 1.503 759 H HN 0.819 nan 8.280 nan 0.000 0.510 760 I N -1.515 118.933 120.570 -0.203 0.000 3.108 760 I HA 0.370 4.546 4.170 0.010 0.000 0.312 760 I C -0.566 175.122 176.117 -0.715 0.000 1.095 760 I CA -1.006 60.138 61.300 -0.260 0.000 1.000 760 I CB 2.299 40.198 38.000 -0.168 0.000 1.229 760 I HN 0.462 nan 8.210 nan 0.000 0.454 761 D N 2.179 122.255 120.400 -0.539 0.000 3.515 761 D HA -0.196 4.450 4.640 0.010 0.000 0.247 761 D C -1.182 174.887 176.300 -0.386 0.000 1.084 761 D CA 0.599 54.401 54.000 -0.331 0.000 1.030 761 D CB -0.836 39.840 40.800 -0.205 0.000 0.946 761 D HN 0.538 nan 8.370 nan 0.000 0.420 762 F N 0.345 120.357 119.950 0.103 0.000 2.894 762 F HA 0.421 4.955 4.527 0.011 0.000 0.310 762 F C 2.056 177.893 175.800 0.062 0.000 1.204 762 F CA 0.027 58.083 58.000 0.093 0.000 1.290 762 F CB 0.643 39.695 39.000 0.086 0.000 1.317 762 F HN 0.283 nan 8.300 nan 0.000 0.545 763 G N -0.736 108.148 108.800 0.141 0.000 2.598 763 G HA2 -0.125 3.841 3.960 0.010 0.000 0.215 763 G HA3 -0.125 3.841 3.960 0.010 0.000 0.215 763 G C -0.086 174.691 174.900 -0.205 0.000 1.131 763 G CA 0.434 45.523 45.100 -0.017 0.000 0.785 763 G HN 0.363 nan 8.290 nan 0.000 0.539 764 Y N 0.268 120.618 120.300 0.085 0.000 2.327 764 Y HA 0.528 5.084 4.550 0.010 0.000 0.325 764 Y C 0.144 176.098 175.900 0.091 0.000 0.999 764 Y CA -1.318 56.824 58.100 0.070 0.000 1.195 764 Y CB 1.247 39.736 38.460 0.048 0.000 1.132 764 Y HN 0.116 nan 8.280 nan 0.000 0.455 765 I N -0.853 119.820 120.570 0.171 0.000 3.239 765 I HA 0.622 4.798 4.170 0.010 0.000 0.314 765 I C -0.141 176.014 176.117 0.065 0.000 1.126 765 I CA -1.605 59.767 61.300 0.121 0.000 0.973 765 I CB 2.376 40.438 38.000 0.103 0.000 1.252 765 I HN 0.537 nan 8.210 nan 0.000 0.463 766 L N 1.972 123.200 121.223 0.007 0.000 3.865 766 L HA -0.233 4.113 4.340 0.010 0.000 0.408 766 L C 1.035 177.891 176.870 -0.023 0.000 1.209 766 L CA 0.707 55.520 54.840 -0.044 0.000 0.940 766 L CB -2.211 39.826 42.059 -0.036 0.000 1.971 766 L HN 1.344 nan 8.230 nan 0.000 0.899 767 G N -1.357 107.442 108.800 -0.001 0.000 2.258 767 G HA2 -0.270 3.696 3.960 0.010 0.000 0.233 767 G HA3 -0.270 3.696 3.960 0.010 0.000 0.233 767 G C 0.461 175.393 174.900 0.053 0.000 1.006 767 G CA 0.214 45.321 45.100 0.013 0.000 0.620 767 G HN 0.373 nan 8.290 nan 0.000 0.511 768 R N 1.136 121.691 120.500 0.092 0.000 2.698 768 R HA 0.460 4.806 4.340 0.010 0.000 0.266 768 R C -0.551 175.869 176.300 0.200 0.000 1.026 768 R CA 0.970 57.168 56.100 0.164 0.000 1.102 768 R CB 0.351 30.780 30.300 0.214 0.000 0.978 768 R HN 0.424 nan 8.270 nan 0.000 0.436 769 D N 0.360 120.846 120.400 0.143 0.000 2.654 769 D HA 0.204 4.850 4.640 0.010 0.000 0.231 769 D C -1.942 174.250 176.300 -0.179 0.000 1.239 769 D CA -1.207 52.735 54.000 -0.097 0.000 0.790 769 D CB 1.878 42.636 40.800 -0.070 0.000 1.480 769 D HN 0.154 nan 8.370 nan 0.000 0.442 770 P HA 0.001 nan 4.420 nan 0.000 0.225 770 P C -0.247 176.994 177.300 -0.098 0.000 1.156 770 P CA 0.683 63.639 63.100 -0.240 0.000 0.787 770 P CB 0.428 31.924 31.700 -0.340 0.000 0.802 771 K N 0.554 120.892 120.400 -0.103 0.000 2.106 771 K HA 0.405 4.731 4.320 0.010 0.000 0.246 771 K C -2.215 174.369 176.600 -0.027 0.000 0.987 771 K CA -2.090 54.166 56.287 -0.052 0.000 0.904 771 K CB 0.468 32.937 32.500 -0.053 0.000 1.071 771 K HN -0.010 nan 8.250 nan 0.000 0.453 772 P HA 0.122 nan 4.420 nan 0.000 0.276 772 P C -0.344 176.956 177.300 -0.000 0.000 1.261 772 P CA -0.437 62.662 63.100 -0.001 0.000 0.800 772 P CB 0.362 32.063 31.700 0.002 0.000 1.066 773 L N -1.587 119.641 121.223 0.007 0.000 3.963 773 L HA -0.167 4.179 4.340 0.010 0.000 0.522 773 L C -1.504 175.372 176.870 0.010 0.000 1.097 773 L CA -0.442 54.405 54.840 0.012 0.000 0.727 773 L CB -1.820 40.247 42.059 0.013 0.000 1.193 773 L HN 0.423 nan 8.230 nan 0.000 0.757 774 P HA 0.331 nan 4.420 nan 0.000 0.284 774 P C -2.165 175.148 177.300 0.023 0.000 1.253 774 P CA -1.300 61.805 63.100 0.008 0.000 0.800 774 P CB 0.327 32.028 31.700 0.002 0.000 0.961 775 P HA 0.117 nan 4.420 nan 0.000 0.268 775 P C -1.905 175.426 177.300 0.052 0.000 1.205 775 P CA -1.212 61.909 63.100 0.035 0.000 0.771 775 P CB 0.006 31.724 31.700 0.030 0.000 0.858 776 P HA 0.012 nan 4.420 nan 0.000 0.222 776 P C 0.494 177.890 177.300 0.160 0.000 1.153 776 P CA 1.014 64.189 63.100 0.126 0.000 0.798 776 P CB 0.247 32.040 31.700 0.155 0.000 0.796 777 M N 0.774 120.418 119.600 0.072 0.000 2.129 777 M HA 0.287 4.774 4.480 0.010 0.000 0.348 777 M C -0.323 176.021 176.300 0.073 0.000 1.116 777 M CA -0.401 54.930 55.300 0.051 0.000 1.022 777 M CB 1.008 33.582 32.600 -0.043 0.000 1.599 777 M HN -0.413 nan 8.290 nan 0.000 0.449 778 K N 5.616 126.075 120.400 0.098 0.000 2.363 778 K HA 0.355 4.681 4.320 0.010 0.000 0.240 778 K C -1.318 175.359 176.600 0.129 0.000 1.169 778 K CA -0.209 56.138 56.287 0.101 0.000 1.131 778 K CB -0.657 31.903 32.500 0.100 0.000 1.771 778 K HN 0.661 nan 8.250 nan 0.000 0.380 779 L N 2.364 123.651 121.223 0.107 0.000 2.346 779 L HA 0.413 4.759 4.340 0.010 0.000 0.276 779 L C -0.616 176.285 176.870 0.051 0.000 1.006 779 L CA -0.426 54.477 54.840 0.104 0.000 0.817 779 L CB 1.390 43.535 42.059 0.143 0.000 1.272 779 L HN 0.423 nan 8.230 nan 0.000 0.421 780 N N 2.169 120.881 118.700 0.021 0.000 2.531 780 N HA 0.373 5.120 4.740 0.010 0.000 0.290 780 N C 0.272 175.746 175.510 -0.061 0.000 1.257 780 N CA -0.781 52.250 53.050 -0.032 0.000 0.863 780 N CB 0.786 39.249 38.487 -0.040 0.000 1.320 780 N HN 0.554 nan 8.380 nan 0.000 0.538 781 K N -0.536 119.777 120.400 -0.144 0.000 2.057 781 K HA -0.147 4.179 4.320 0.010 0.000 0.207 781 K C 1.137 177.687 176.600 -0.083 0.000 1.049 781 K CA 1.485 57.643 56.287 -0.214 0.000 0.931 781 K CB -0.026 32.248 32.500 -0.376 0.000 0.714 781 K HN 0.681 nan 8.250 nan 0.000 0.440 782 E N 0.515 120.672 120.200 -0.071 0.000 2.208 782 E HA -0.198 4.159 4.350 0.010 0.000 0.193 782 E C 1.911 178.519 176.600 0.014 0.000 0.988 782 E CA 0.986 57.361 56.400 -0.042 0.000 0.828 782 E CB -0.390 29.267 29.700 -0.071 0.000 0.763 782 E HN 0.436 nan 8.360 nan 0.000 0.478 783 M N 0.887 120.506 119.600 0.033 0.000 2.086 783 M HA -0.134 4.352 4.480 0.010 0.000 0.261 783 M C 2.442 178.815 176.300 0.122 0.000 1.067 783 M CA 1.399 56.764 55.300 0.108 0.000 1.116 783 M CB -0.241 32.371 32.600 0.020 0.000 1.348 783 M HN -0.042 nan 8.290 nan 0.000 0.407 784 V N 0.341 120.290 119.914 0.059 0.000 2.343 784 V HA -0.258 3.869 4.120 0.010 0.000 0.247 784 V C 2.036 178.195 176.094 0.109 0.000 1.051 784 V CA 1.921 64.268 62.300 0.078 0.000 1.036 784 V CB -0.767 31.131 31.823 0.123 0.000 0.654 784 V HN 0.482 nan 8.190 nan 0.000 0.451 785 E N 0.318 120.581 120.200 0.105 0.000 2.118 785 E HA -0.191 4.165 4.350 0.010 0.000 0.195 785 E C 2.326 178.974 176.600 0.079 0.000 0.992 785 E CA 1.244 57.693 56.400 0.083 0.000 0.804 785 E CB -0.531 29.200 29.700 0.052 0.000 0.741 785 E HN 0.662 nan 8.360 nan 0.000 0.458 786 G N 1.129 109.984 108.800 0.093 0.000 2.469 786 G HA2 -0.274 3.692 3.960 0.010 0.000 0.220 786 G HA3 -0.274 3.692 3.960 0.010 0.000 0.220 786 G C 1.473 176.500 174.900 0.212 0.000 1.136 786 G CA 0.808 45.939 45.100 0.052 0.000 0.759 786 G HN 0.153 nan 8.290 nan 0.000 0.562 787 M N 0.217 120.030 119.600 0.355 0.000 2.619 787 M HA 0.220 4.706 4.480 0.010 0.000 0.251 787 M C 1.781 178.197 176.300 0.194 0.000 1.106 787 M CA 0.795 56.288 55.300 0.323 0.000 1.086 787 M CB 0.354 33.119 32.600 0.276 0.000 1.465 787 M HN 0.363 nan 8.290 nan 0.000 0.506 788 G N 0.683 109.563 108.800 0.134 0.000 2.131 788 G HA2 -0.011 3.956 3.960 0.010 0.000 0.223 788 G HA3 -0.011 3.956 3.960 0.010 0.000 0.223 788 G C 0.411 175.336 174.900 0.040 0.000 0.990 788 G CA -0.102 45.047 45.100 0.083 0.000 0.671 788 G HN 0.956 nan 8.290 nan 0.000 0.521 789 G N -1.929 106.883 108.800 0.019 0.000 2.757 789 G HA2 0.263 4.229 3.960 0.010 0.000 0.638 789 G HA3 0.263 4.229 3.960 0.010 0.000 0.638 789 G C 0.974 175.725 174.900 -0.248 0.000 1.344 789 G CA 0.877 45.923 45.100 -0.091 0.000 0.855 789 G HN 1.897 nan 8.290 nan 0.000 0.537 790 T N -2.627 111.654 114.554 -0.454 0.000 3.035 790 T HA 0.048 4.405 4.350 0.010 0.000 0.268 790 T C 1.519 176.037 174.700 -0.304 0.000 1.109 790 T CA 2.066 63.722 62.100 -0.740 0.000 1.119 790 T CB 0.067 68.531 68.868 -0.673 0.000 0.900 790 T HN 0.557 nan 8.240 nan 0.000 0.503 791 Q N 1.766 121.477 119.800 -0.149 0.000 2.220 791 Q HA 0.291 4.637 4.340 0.010 0.000 0.205 791 Q C 0.865 176.885 176.000 0.035 0.000 0.865 791 Q CA -0.038 55.746 55.803 -0.032 0.000 0.960 791 Q CB 0.499 29.209 28.738 -0.047 0.000 1.097 791 Q HN 0.741 nan 8.270 nan 0.000 0.493 792 S N -0.765 114.974 115.700 0.066 0.000 2.652 792 S HA 0.217 4.693 4.470 0.010 0.000 0.270 792 S C 1.029 175.718 174.600 0.148 0.000 1.243 792 S CA -0.581 57.680 58.200 0.102 0.000 0.999 792 S CB 2.014 65.280 63.200 0.109 0.000 0.973 792 S HN 0.184 nan 8.310 nan 0.000 0.544 793 E N 0.225 120.495 120.200 0.117 0.000 2.150 793 E HA -0.178 4.178 4.350 0.010 0.000 0.193 793 E C 1.798 178.480 176.600 0.135 0.000 0.985 793 E CA 1.055 57.522 56.400 0.112 0.000 0.814 793 E CB -0.118 29.631 29.700 0.081 0.000 0.752 793 E HN 0.720 nan 8.360 nan 0.000 0.466 794 Q N -0.597 119.297 119.800 0.156 0.000 2.096 794 Q HA -0.196 4.150 4.340 0.010 0.000 0.204 794 Q C 1.697 177.837 176.000 0.234 0.000 0.982 794 Q CA 1.525 57.436 55.803 0.181 0.000 0.850 794 Q CB -0.486 28.371 28.738 0.198 0.000 0.901 794 Q HN 0.407 nan 8.270 nan 0.000 0.422 795 Y N 0.873 121.251 120.300 0.129 0.000 2.242 795 Y HA -0.228 4.328 4.550 0.010 0.000 0.291 795 Y C 1.979 178.000 175.900 0.203 0.000 1.137 795 Y CA 1.394 59.593 58.100 0.166 0.000 1.181 795 Y CB 0.081 38.605 38.460 0.106 0.000 0.989 795 Y HN 0.084 nan 8.280 nan 0.000 0.527 796 Q N 0.225 120.117 119.800 0.154 0.000 2.050 796 Q HA -0.242 4.104 4.340 0.010 0.000 0.202 796 Q C 2.208 178.200 176.000 -0.014 0.000 0.980 796 Q CA 1.956 57.787 55.803 0.046 0.000 0.840 796 Q CB -0.543 28.246 28.738 0.085 0.000 0.898 796 Q HN 0.595 nan 8.270 nan 0.000 0.424 797 E N 0.377 120.595 120.200 0.031 0.000 2.110 797 E HA -0.170 4.186 4.350 0.010 0.000 0.193 797 E C 1.719 178.299 176.600 -0.033 0.000 0.988 797 E CA 0.872 57.270 56.400 -0.003 0.000 0.804 797 E CB -0.452 29.272 29.700 0.040 0.000 0.745 797 E HN 0.277 nan 8.360 nan 0.000 0.458 798 F N 1.278 121.153 119.950 -0.126 0.000 2.091 798 F HA -0.189 4.344 4.527 0.010 0.000 0.299 798 F C 2.117 177.781 175.800 -0.226 0.000 1.103 798 F CA 2.057 59.961 58.000 -0.160 0.000 1.228 798 F CB -0.278 38.632 39.000 -0.151 0.000 0.984 798 F HN -0.071 nan 8.300 nan 0.000 0.477 799 R N 0.362 120.592 120.500 -0.450 0.000 2.091 799 R HA -0.167 4.179 4.340 0.010 0.000 0.238 799 R C 2.288 178.298 176.300 -0.484 0.000 1.136 799 R CA 1.958 57.757 56.100 -0.503 0.000 0.959 799 R CB -0.411 29.733 30.300 -0.261 0.000 0.856 799 R HN 0.308 nan 8.270 nan 0.000 0.437 800 K N 0.189 120.305 120.400 -0.474 0.000 2.026 800 K HA -0.144 4.183 4.320 0.010 0.000 0.208 800 K C 2.297 178.413 176.600 -0.806 0.000 1.048 800 K CA 1.207 56.995 56.287 -0.833 0.000 0.929 800 K CB 0.035 32.268 32.500 -0.446 0.000 0.713 800 K HN 0.112 nan 8.250 nan 0.000 0.439 801 Q N 0.227 119.749 119.800 -0.463 0.000 2.124 801 Q HA -0.166 4.180 4.340 0.010 0.000 0.202 801 Q C 2.384 178.190 176.000 -0.324 0.000 0.977 801 Q CA 1.184 56.797 55.803 -0.317 0.000 0.850 801 Q CB -0.598 28.032 28.738 -0.181 0.000 0.901 801 Q HN 0.398 nan 8.270 nan 0.000 0.429 802 C N 0.696 119.719 119.300 -0.460 0.000 2.413 802 C HA -0.189 4.277 4.460 0.010 0.000 0.277 802 C C 2.720 177.622 174.990 -0.147 0.000 1.228 802 C CA 1.115 59.915 59.018 -0.363 0.000 1.731 802 C CB -1.449 25.953 27.740 -0.563 0.000 2.042 802 C HN 0.688 nan 8.230 nan 0.000 0.468 803 Y N 1.015 121.223 120.300 -0.154 0.000 2.373 803 Y HA -0.020 4.536 4.550 0.010 0.000 0.293 803 Y C 2.160 178.059 175.900 -0.002 0.000 1.129 803 Y CA 1.496 59.575 58.100 -0.034 0.000 1.226 803 Y CB -1.769 36.647 38.460 -0.073 0.000 1.000 803 Y HN 0.156 nan 8.280 nan 0.000 0.549 804 T N 0.855 115.332 114.554 -0.129 0.000 2.812 804 T HA -0.022 4.334 4.350 0.010 0.000 0.264 804 T C 2.273 176.908 174.700 -0.108 0.000 1.042 804 T CA 1.455 63.468 62.100 -0.145 0.000 1.140 804 T CB -0.622 68.108 68.868 -0.230 0.000 0.870 804 T HN 0.542 nan 8.240 nan 0.000 0.445 805 A N 1.211 124.048 122.820 0.028 0.000 1.933 805 A HA -0.040 4.286 4.320 0.010 0.000 0.218 805 A C 1.987 179.720 177.584 0.249 0.000 1.175 805 A CA 1.242 53.376 52.037 0.162 0.000 0.628 805 A CB -0.934 18.130 19.000 0.108 0.000 0.814 805 A HN 0.435 nan 8.150 nan 0.000 0.444 806 F N 0.669 120.664 119.950 0.074 0.000 2.102 806 F HA -0.119 4.415 4.527 0.010 0.000 0.298 806 F C 1.940 177.832 175.800 0.153 0.000 1.105 806 F CA 1.417 59.502 58.000 0.142 0.000 1.239 806 F CB -0.482 38.593 39.000 0.125 0.000 0.991 806 F HN 0.139 nan 8.300 nan 0.000 0.474 807 L N -0.877 120.345 121.223 -0.002 0.000 2.046 807 L HA -0.263 4.083 4.340 0.010 0.000 0.208 807 L C 2.717 179.541 176.870 -0.077 0.000 1.077 807 L CA 1.261 56.016 54.840 -0.141 0.000 0.747 807 L CB -1.079 40.907 42.059 -0.120 0.000 0.896 807 L HN 0.173 nan 8.230 nan 0.000 0.432 808 H N 0.142 119.245 119.070 0.055 0.000 2.319 808 H HA -0.135 4.427 4.556 0.010 0.000 0.299 808 H C 2.369 177.794 175.328 0.162 0.000 1.092 808 H CA 1.489 57.596 56.048 0.098 0.000 1.302 808 H CB -0.392 29.449 29.762 0.133 0.000 1.373 808 H HN 0.288 nan 8.280 nan 0.000 0.497 809 L N 0.154 121.569 121.223 0.320 0.000 2.141 809 L HA -0.119 4.227 4.340 0.010 0.000 0.209 809 L C 2.716 179.683 176.870 0.161 0.000 1.094 809 L CA 0.815 55.857 54.840 0.337 0.000 0.763 809 L CB -0.236 42.069 42.059 0.411 0.000 0.908 809 L HN 0.121 nan 8.230 nan 0.000 0.437 810 R N -0.034 120.464 120.500 -0.002 0.000 2.096 810 R HA -0.151 4.195 4.340 0.010 0.000 0.235 810 R C 2.336 178.456 176.300 -0.300 0.000 1.127 810 R CA 1.200 57.135 56.100 -0.276 0.000 0.968 810 R CB -0.261 29.861 30.300 -0.297 0.000 0.861 810 R HN 0.270 nan 8.270 nan 0.000 0.440 811 R N -0.761 119.623 120.500 -0.194 0.000 2.193 811 R HA -0.111 4.235 4.340 0.010 0.000 0.229 811 R C 0.647 176.684 176.300 -0.438 0.000 1.110 811 R CA 1.059 56.978 56.100 -0.302 0.000 0.988 811 R CB 0.055 30.162 30.300 -0.322 0.000 0.871 811 R HN 0.272 nan 8.270 nan 0.000 0.458 812 Y N -0.248 119.972 120.300 -0.134 0.000 2.625 812 Y HA 0.093 4.649 4.550 0.010 0.000 0.285 812 Y C 1.823 177.590 175.900 -0.221 0.000 1.168 812 Y CA -0.206 57.825 58.100 -0.115 0.000 1.250 812 Y CB 0.160 38.602 38.460 -0.030 0.000 1.130 812 Y HN 0.074 nan 8.280 nan 0.000 0.526 813 S N -0.610 114.881 115.700 -0.348 0.000 2.383 813 S HA -0.232 4.244 4.470 0.010 0.000 0.229 813 S C 1.798 176.263 174.600 -0.226 0.000 1.030 813 S CA 1.700 59.532 58.200 -0.613 0.000 1.002 813 S CB -0.264 62.441 63.200 -0.825 0.000 0.829 813 S HN 0.415 nan 8.310 nan 0.000 0.467 814 N N 1.960 120.580 118.700 -0.133 0.000 2.069 814 N HA -0.022 4.724 4.740 0.010 0.000 0.191 814 N C 1.656 177.161 175.510 -0.008 0.000 1.031 814 N CA 1.322 54.341 53.050 -0.052 0.000 0.852 814 N CB -0.910 37.550 38.487 -0.046 0.000 1.018 814 N HN 0.417 nan 8.380 nan 0.000 0.423 815 L N 0.975 122.210 121.223 0.020 0.000 2.017 815 L HA -0.012 4.334 4.340 0.010 0.000 0.208 815 L C 1.887 178.787 176.870 0.050 0.000 1.073 815 L CA 1.408 56.259 54.840 0.018 0.000 0.745 815 L CB -0.623 41.485 42.059 0.081 0.000 0.894 815 L HN 0.148 nan 8.230 nan 0.000 0.432 816 I N -1.072 119.567 120.570 0.116 0.000 2.202 816 I HA -0.313 3.863 4.170 0.010 0.000 0.242 816 I C 2.375 178.677 176.117 0.308 0.000 1.091 816 I CA 1.314 62.755 61.300 0.235 0.000 1.368 816 I CB -0.286 37.913 38.000 0.332 0.000 1.058 816 I HN 0.260 nan 8.210 nan 0.000 0.410 817 L N 0.251 121.601 121.223 0.211 0.000 2.046 817 L HA -0.212 4.135 4.340 0.010 0.000 0.208 817 L C 2.279 179.243 176.870 0.157 0.000 1.077 817 L CA 1.131 56.090 54.840 0.199 0.000 0.747 817 L CB -0.786 41.337 42.059 0.107 0.000 0.896 817 L HN 0.315 nan 8.230 nan 0.000 0.432 818 N N 0.239 118.988 118.700 0.081 0.000 2.166 818 N HA -0.137 4.609 4.740 0.010 0.000 0.186 818 N C 1.944 177.475 175.510 0.034 0.000 1.019 818 N CA 1.233 54.305 53.050 0.036 0.000 0.856 818 N CB -0.219 38.255 38.487 -0.021 0.000 0.993 818 N HN 0.297 nan 8.380 nan 0.000 0.426 819 L N -0.825 120.414 121.223 0.028 0.000 2.056 819 L HA -0.070 4.276 4.340 0.010 0.000 0.207 819 L C 1.933 178.770 176.870 -0.055 0.000 1.078 819 L CA 0.820 55.638 54.840 -0.038 0.000 0.749 819 L CB -0.386 41.627 42.059 -0.076 0.000 0.901 819 L HN 0.021 nan 8.230 nan 0.000 0.433 820 F N -0.103 119.863 119.950 0.027 0.000 2.234 820 F HA -0.189 4.344 4.527 0.010 0.000 0.299 820 F C 2.701 178.520 175.800 0.032 0.000 1.087 820 F CA 1.341 59.358 58.000 0.028 0.000 1.340 820 F CB -0.400 38.619 39.000 0.032 0.000 1.031 820 F HN -0.031 nan 8.300 nan 0.000 0.500 821 S N 0.231 116.045 115.700 0.190 0.000 2.400 821 S HA -0.149 4.327 4.470 0.010 0.000 0.232 821 S C 1.955 176.621 174.600 0.110 0.000 1.025 821 S CA 0.944 59.213 58.200 0.115 0.000 0.993 821 S CB -0.456 62.784 63.200 0.067 0.000 0.808 821 S HN 0.319 nan 8.310 nan 0.000 0.478 822 L N 0.405 121.692 121.223 0.106 0.000 2.552 822 L HA 0.133 4.479 4.340 0.010 0.000 0.227 822 L C 1.668 178.624 176.870 0.143 0.000 1.146 822 L CA 0.403 55.340 54.840 0.162 0.000 0.858 822 L CB -0.310 41.813 42.059 0.107 0.000 0.969 822 L HN 0.311 nan 8.230 nan 0.000 0.451 823 M N -0.766 118.883 119.600 0.081 0.000 2.428 823 M HA 0.041 4.527 4.480 0.010 0.000 0.239 823 M C 2.219 178.582 176.300 0.106 0.000 1.121 823 M CA 0.561 55.889 55.300 0.046 0.000 1.019 823 M CB -0.375 32.196 32.600 -0.048 0.000 1.485 823 M HN 0.197 nan 8.290 nan 0.000 0.484 824 V N -1.738 118.265 119.914 0.148 0.000 2.720 824 V HA -0.141 3.985 4.120 0.010 0.000 0.256 824 V C 0.985 177.157 176.094 0.130 0.000 1.082 824 V CA 1.752 64.132 62.300 0.134 0.000 1.101 824 V CB -0.619 31.271 31.823 0.111 0.000 0.693 824 V HN 0.282 nan 8.190 nan 0.000 0.479 825 D N 0.756 121.256 120.400 0.167 0.000 2.402 825 D HA 0.434 5.080 4.640 0.010 0.000 0.216 825 D C 0.938 177.289 176.300 0.085 0.000 1.128 825 D CA 0.682 54.765 54.000 0.138 0.000 0.833 825 D CB 0.938 41.858 40.800 0.199 0.000 0.971 825 D HN 0.639 nan 8.370 nan 0.000 0.503 826 A N 0.956 123.813 122.820 0.063 0.000 2.407 826 A HA 0.162 4.488 4.320 0.010 0.000 0.248 826 A C 0.661 178.259 177.584 0.024 0.000 1.082 826 A CA -0.292 51.761 52.037 0.026 0.000 0.785 826 A CB 0.330 19.328 19.000 -0.004 0.000 1.020 826 A HN -0.014 nan 8.150 nan 0.000 0.489 827 N N 1.984 120.689 118.700 0.009 0.000 3.178 827 N HA 0.157 4.904 4.740 0.010 0.000 0.300 827 N C -0.781 174.726 175.510 -0.004 0.000 1.242 827 N CA 0.338 53.392 53.050 0.006 0.000 1.192 827 N CB 0.022 38.511 38.487 0.002 0.000 1.463 827 N HN 0.419 nan 8.380 nan 0.000 0.539 828 I N 1.610 122.182 120.570 0.003 0.000 2.339 828 I HA 0.225 4.401 4.170 0.010 0.000 0.290 828 I C -1.425 174.695 176.117 0.005 0.000 0.994 828 I CA -2.100 59.202 61.300 0.002 0.000 1.191 828 I CB 1.791 39.797 38.000 0.010 0.000 1.343 828 I HN -0.137 nan 8.210 nan 0.000 0.458 829 P HA -0.153 nan 4.420 nan 0.000 0.215 829 P C 0.724 178.017 177.300 -0.012 0.000 1.157 829 P CA 1.459 64.547 63.100 -0.020 0.000 0.874 829 P CB 0.350 32.021 31.700 -0.049 0.000 0.790 830 D N -1.538 118.856 120.400 -0.008 0.000 2.348 830 D HA -0.017 4.629 4.640 0.010 0.000 0.216 830 D C 1.878 178.195 176.300 0.028 0.000 0.970 830 D CA 0.642 54.646 54.000 0.006 0.000 0.889 830 D CB -0.392 40.415 40.800 0.012 0.000 0.912 830 D HN 0.256 nan 8.370 nan 0.000 0.524 831 I N 0.546 121.141 120.570 0.041 0.000 2.429 831 I HA -0.070 4.106 4.170 0.010 0.000 0.247 831 I C 2.326 178.468 176.117 0.041 0.000 1.099 831 I CA 0.520 61.854 61.300 0.056 0.000 1.422 831 I CB -0.160 37.889 38.000 0.081 0.000 1.112 831 I HN -0.096 nan 8.210 nan 0.000 0.430 832 A N 1.164 124.002 122.820 0.031 0.000 2.019 832 A HA -0.107 4.219 4.320 0.010 0.000 0.219 832 A C 2.307 179.903 177.584 0.021 0.000 1.164 832 A CA 1.075 53.128 52.037 0.027 0.000 0.644 832 A CB -0.713 18.299 19.000 0.020 0.000 0.805 832 A HN 0.355 nan 8.150 nan 0.000 0.449 833 L N -1.126 120.106 121.223 0.015 0.000 2.012 833 L HA -0.149 4.197 4.340 0.010 0.000 0.210 833 L C 0.715 177.594 176.870 0.015 0.000 1.073 833 L CA 1.397 56.245 54.840 0.013 0.000 0.748 833 L CB -0.244 41.822 42.059 0.011 0.000 0.891 833 L HN 0.422 nan 8.230 nan 0.000 0.431 834 E N -1.804 118.406 120.200 0.017 0.000 3.352 834 E HA 0.134 4.490 4.350 0.010 0.000 0.254 834 E C -1.923 174.688 176.600 0.019 0.000 1.229 834 E CA -1.228 55.180 56.400 0.014 0.000 0.949 834 E CB 1.234 30.939 29.700 0.008 0.000 1.373 834 E HN 0.061 nan 8.360 nan 0.000 0.392 835 P HA -0.228 nan 4.420 nan 0.000 0.216 835 P C 1.075 178.394 177.300 0.031 0.000 1.150 835 P CA 1.286 64.409 63.100 0.039 0.000 0.843 835 P CB 0.168 31.895 31.700 0.046 0.000 0.787 836 D N -0.182 120.227 120.400 0.016 0.000 2.312 836 D HA -0.128 4.518 4.640 0.010 0.000 0.211 836 D C 1.059 177.356 176.300 -0.006 0.000 0.964 836 D CA 0.951 54.953 54.000 0.003 0.000 0.877 836 D CB -0.426 40.371 40.800 -0.004 0.000 0.924 836 D HN 0.237 nan 8.370 nan 0.000 0.515 837 K N -0.248 120.149 120.400 -0.004 0.000 2.373 837 K HA 0.165 4.491 4.320 0.010 0.000 0.202 837 K C 1.469 178.057 176.600 -0.021 0.000 1.025 837 K CA -0.066 56.212 56.287 -0.015 0.000 1.115 837 K CB 0.751 33.242 32.500 -0.015 0.000 0.858 837 K HN -0.054 nan 8.250 nan 0.000 0.525 838 T N 0.624 115.175 114.554 -0.004 0.000 2.737 838 T HA -0.100 4.256 4.350 0.010 0.000 0.265 838 T C 1.911 176.579 174.700 -0.054 0.000 1.038 838 T CA 1.171 63.267 62.100 -0.007 0.000 1.144 838 T CB 0.022 68.924 68.868 0.057 0.000 0.866 838 T HN -0.051 nan 8.240 nan 0.000 0.434 839 V N 1.506 121.408 119.914 -0.020 0.000 2.358 839 V HA -0.110 4.016 4.120 0.010 0.000 0.246 839 V C 2.480 178.533 176.094 -0.068 0.000 1.047 839 V CA 1.501 63.782 62.300 -0.032 0.000 1.035 839 V CB -0.516 31.323 31.823 0.027 0.000 0.658 839 V HN 0.420 nan 8.190 nan 0.000 0.452 840 K N 0.424 120.793 120.400 -0.051 0.000 2.103 840 K HA -0.253 4.073 4.320 0.010 0.000 0.207 840 K C 2.196 178.749 176.600 -0.078 0.000 1.048 840 K CA 1.712 57.968 56.287 -0.051 0.000 0.930 840 K CB -0.129 32.345 32.500 -0.043 0.000 0.716 840 K HN 0.408 nan 8.250 nan 0.000 0.444 841 K N 0.051 120.389 120.400 -0.103 0.000 2.103 841 K HA -0.124 4.202 4.320 0.010 0.000 0.207 841 K C 1.975 178.445 176.600 -0.217 0.000 1.048 841 K CA 1.523 57.729 56.287 -0.136 0.000 0.930 841 K CB 0.014 32.438 32.500 -0.127 0.000 0.716 841 K HN 0.013 nan 8.250 nan 0.000 0.444 842 V N 1.127 120.871 119.914 -0.284 0.000 2.323 842 V HA -0.232 3.894 4.120 0.010 0.000 0.244 842 V C 2.452 178.411 176.094 -0.226 0.000 1.041 842 V CA 1.616 63.687 62.300 -0.381 0.000 1.025 842 V CB -0.483 30.999 31.823 -0.568 0.000 0.656 842 V HN 0.363 nan 8.190 nan 0.000 0.451 843 Q N -0.042 119.733 119.800 -0.042 0.000 2.096 843 Q HA -0.284 4.062 4.340 0.010 0.000 0.204 843 Q C 1.945 177.997 176.000 0.088 0.000 0.982 843 Q CA 2.130 58.013 55.803 0.134 0.000 0.850 843 Q CB -0.161 28.623 28.738 0.076 0.000 0.901 843 Q HN 0.606 nan 8.270 nan 0.000 0.422 844 D N 0.148 120.540 120.400 -0.014 0.000 2.182 844 D HA -0.157 4.489 4.640 0.010 0.000 0.201 844 D C 1.696 177.994 176.300 -0.004 0.000 0.986 844 D CA 0.930 54.924 54.000 -0.010 0.000 0.847 844 D CB 0.003 40.783 40.800 -0.032 0.000 0.942 844 D HN 0.166 nan 8.370 nan 0.000 0.467 845 K N 0.129 120.451 120.400 -0.130 0.000 2.148 845 K HA -0.072 4.254 4.320 0.010 0.000 0.204 845 K C 1.926 178.610 176.600 0.140 0.000 1.050 845 K CA 0.391 56.562 56.287 -0.193 0.000 0.942 845 K CB -0.614 31.487 32.500 -0.664 0.000 0.724 845 K HN 0.255 nan 8.250 nan 0.000 0.446 846 F N 1.475 121.542 119.950 0.196 0.000 2.451 846 F HA -0.000 4.533 4.527 0.010 0.000 0.299 846 F C 0.535 176.412 175.800 0.128 0.000 1.101 846 F CA 0.314 58.423 58.000 0.182 0.000 1.436 846 F CB -0.182 38.829 39.000 0.018 0.000 1.074 846 F HN -0.076 nan 8.300 nan 0.000 0.553 847 R N 0.666 121.311 120.500 0.241 0.000 3.225 847 R HA -0.215 4.131 4.340 0.010 0.000 0.245 847 R C 0.888 177.212 176.300 0.040 0.000 0.928 847 R CA 0.219 56.353 56.100 0.058 0.000 0.632 847 R CB -2.440 27.792 30.300 -0.112 0.000 1.038 847 R HN 0.398 nan 8.270 nan 0.000 0.461 848 L N 0.243 121.501 121.223 0.059 0.000 2.450 848 L HA -0.168 4.178 4.340 0.010 0.000 0.224 848 L C 2.117 178.988 176.870 0.002 0.000 1.149 848 L CA 1.568 56.417 54.840 0.014 0.000 0.816 848 L CB -0.356 41.710 42.059 0.012 0.000 0.932 848 L HN 0.313 nan 8.230 nan 0.000 0.449 849 D N 0.350 120.750 120.400 -0.001 0.000 2.310 849 D HA -0.098 4.548 4.640 0.010 0.000 0.212 849 D C 0.829 177.122 176.300 -0.012 0.000 0.965 849 D CA 0.542 54.538 54.000 -0.006 0.000 0.879 849 D CB 0.019 40.811 40.800 -0.014 0.000 0.921 849 D HN 0.283 nan 8.370 nan 0.000 0.510 850 L N 1.349 122.561 121.223 -0.018 0.000 2.334 850 L HA 0.224 4.571 4.340 0.010 0.000 0.275 850 L C 0.960 177.826 176.870 -0.006 0.000 1.036 850 L CA -0.933 53.901 54.840 -0.010 0.000 0.807 850 L CB 1.777 43.831 42.059 -0.008 0.000 1.231 850 L HN -0.033 nan 8.230 nan 0.000 0.438 851 S N -0.123 115.577 115.700 0.000 0.000 2.608 851 S HA 0.045 4.521 4.470 0.010 0.000 0.261 851 S C 0.586 175.186 174.600 0.000 0.000 1.314 851 S CA -0.567 57.630 58.200 -0.005 0.000 0.992 851 S CB 0.987 64.186 63.200 -0.001 0.000 0.935 851 S HN 0.612 nan 8.310 nan 0.000 0.564 852 D N 0.730 121.120 120.400 -0.016 0.000 2.116 852 D HA -0.137 4.509 4.640 0.010 0.000 0.193 852 D C 1.798 178.098 176.300 0.001 0.000 0.998 852 D CA 1.821 55.809 54.000 -0.021 0.000 0.836 852 D CB -0.444 40.335 40.800 -0.035 0.000 0.951 852 D HN 0.853 nan 8.370 nan 0.000 0.449 853 E N 0.480 120.686 120.200 0.010 0.000 2.058 853 E HA -0.212 4.144 4.350 0.010 0.000 0.194 853 E C 1.800 178.472 176.600 0.120 0.000 0.997 853 E CA 1.103 57.527 56.400 0.039 0.000 0.801 853 E CB 0.083 29.813 29.700 0.049 0.000 0.746 853 E HN 0.333 nan 8.360 nan 0.000 0.450 854 E N -0.123 120.137 120.200 0.101 0.000 2.110 854 E HA -0.168 4.188 4.350 0.010 0.000 0.193 854 E C 1.939 178.648 176.600 0.182 0.000 0.988 854 E CA 0.844 57.323 56.400 0.131 0.000 0.804 854 E CB -0.089 29.652 29.700 0.067 0.000 0.745 854 E HN 0.320 nan 8.360 nan 0.000 0.458 855 A N 0.783 123.699 122.820 0.160 0.000 1.969 855 A HA -0.105 4.221 4.320 0.010 0.000 0.218 855 A C 2.434 180.208 177.584 0.318 0.000 1.169 855 A CA 0.824 53.034 52.037 0.289 0.000 0.635 855 A CB -0.411 18.712 19.000 0.206 0.000 0.810 855 A HN 0.110 nan 8.150 nan 0.000 0.445 856 V N -0.366 119.608 119.914 0.099 0.000 2.343 856 V HA -0.236 3.890 4.120 0.010 0.000 0.247 856 V C 2.378 178.356 176.094 -0.194 0.000 1.051 856 V CA 2.005 64.220 62.300 -0.142 0.000 1.036 856 V CB -0.947 30.566 31.823 -0.516 0.000 0.654 856 V HN 0.653 nan 8.190 nan 0.000 0.451 857 H N -1.909 117.140 119.070 -0.035 0.000 2.428 857 H HA -0.123 4.439 4.556 0.010 0.000 0.296 857 H C 2.158 177.503 175.328 0.027 0.000 1.062 857 H CA 1.895 57.928 56.048 -0.025 0.000 1.350 857 H CB -0.050 29.705 29.762 -0.013 0.000 1.403 857 H HN 0.594 nan 8.280 nan 0.000 0.533 858 Y N 1.244 121.592 120.300 0.081 0.000 2.181 858 Y HA -0.259 4.297 4.550 0.010 0.000 0.288 858 Y C 2.658 178.506 175.900 -0.086 0.000 1.146 858 Y CA 1.587 59.700 58.100 0.022 0.000 1.164 858 Y CB -0.178 38.323 38.460 0.068 0.000 0.982 858 Y HN 0.010 nan 8.280 nan 0.000 0.515 859 M N 0.459 119.964 119.600 -0.158 0.000 2.132 859 M HA -0.205 4.281 4.480 0.010 0.000 0.263 859 M C 1.934 178.064 176.300 -0.284 0.000 1.065 859 M CA 1.736 56.809 55.300 -0.378 0.000 1.122 859 M CB -0.543 31.919 32.600 -0.230 0.000 1.365 859 M HN 0.271 nan 8.290 nan 0.000 0.411 860 Q N -0.632 119.073 119.800 -0.158 0.000 2.096 860 Q HA -0.134 4.212 4.340 0.010 0.000 0.204 860 Q C 2.254 178.197 176.000 -0.095 0.000 0.982 860 Q CA 1.985 57.727 55.803 -0.103 0.000 0.850 860 Q CB -0.705 27.983 28.738 -0.083 0.000 0.901 860 Q HN 0.567 nan 8.270 nan 0.000 0.422 861 S N 1.088 116.716 115.700 -0.119 0.000 2.368 861 S HA -0.069 4.407 4.470 0.010 0.000 0.225 861 S C 2.094 176.585 174.600 -0.183 0.000 1.030 861 S CA 0.744 58.873 58.200 -0.117 0.000 0.999 861 S CB -0.200 62.938 63.200 -0.103 0.000 0.844 861 S HN 0.286 nan 8.310 nan 0.000 0.459 862 L N 0.670 121.685 121.223 -0.346 0.000 2.083 862 L HA -0.102 4.244 4.340 0.010 0.000 0.209 862 L C 2.113 178.884 176.870 -0.165 0.000 1.083 862 L CA 1.170 55.801 54.840 -0.349 0.000 0.752 862 L CB -0.560 41.135 42.059 -0.608 0.000 0.899 862 L HN 0.324 nan 8.230 nan 0.000 0.433 863 I N -0.513 119.987 120.570 -0.117 0.000 2.286 863 I HA -0.236 3.940 4.170 0.010 0.000 0.245 863 I C 2.070 178.257 176.117 0.116 0.000 1.104 863 I CA 0.989 62.311 61.300 0.037 0.000 1.397 863 I CB -0.343 37.693 38.000 0.061 0.000 1.072 863 I HN 0.191 nan 8.210 nan 0.000 0.417 864 D N 0.917 121.364 120.400 0.079 0.000 2.144 864 D HA -0.172 4.474 4.640 0.010 0.000 0.199 864 D C 2.098 178.464 176.300 0.111 0.000 0.984 864 D CA 1.220 55.286 54.000 0.111 0.000 0.834 864 D CB -0.165 40.672 40.800 0.062 0.000 0.955 864 D HN 0.414 nan 8.370 nan 0.000 0.465 865 E N 0.298 120.531 120.200 0.055 0.000 2.072 865 E HA -0.120 4.236 4.350 0.010 0.000 0.191 865 E C 2.024 178.691 176.600 0.111 0.000 0.985 865 E CA 0.915 57.355 56.400 0.067 0.000 0.801 865 E CB -0.021 29.684 29.700 0.009 0.000 0.750 865 E HN 0.071 nan 8.360 nan 0.000 0.452 866 S N 0.398 116.150 115.700 0.088 0.000 2.356 866 S HA -0.129 4.347 4.470 0.010 0.000 0.223 866 S C 2.161 176.845 174.600 0.139 0.000 1.032 866 S CA 1.145 59.402 58.200 0.095 0.000 1.005 866 S CB -0.155 63.095 63.200 0.084 0.000 0.867 866 S HN 0.075 nan 8.310 nan 0.000 0.449 867 V N 1.399 121.434 119.914 0.201 0.000 2.427 867 V HA -0.089 4.038 4.120 0.010 0.000 0.248 867 V C 2.405 178.699 176.094 0.334 0.000 1.051 867 V CA 2.238 64.708 62.300 0.283 0.000 1.048 867 V CB -1.061 30.947 31.823 0.307 0.000 0.666 867 V HN 0.721 nan 8.190 nan 0.000 0.456 868 H N 1.016 120.185 119.070 0.165 0.000 2.321 868 H HA -0.135 4.427 4.556 0.010 0.000 0.300 868 H C 2.166 177.571 175.328 0.129 0.000 1.087 868 H CA 2.047 58.178 56.048 0.138 0.000 1.319 868 H CB -0.262 29.548 29.762 0.080 0.000 1.379 868 H HN 0.337 nan 8.280 nan 0.000 0.501 869 A N 0.709 123.581 122.820 0.086 0.000 1.908 869 A HA -0.134 4.192 4.320 0.010 0.000 0.218 869 A C 2.484 180.028 177.584 -0.066 0.000 1.181 869 A CA 1.660 53.690 52.037 -0.013 0.000 0.627 869 A CB -0.960 18.063 19.000 0.038 0.000 0.818 869 A HN 0.508 nan 8.150 nan 0.000 0.445 870 L N -2.259 118.932 121.223 -0.052 0.000 2.353 870 L HA -0.030 4.316 4.340 0.010 0.000 0.220 870 L C 0.539 177.164 176.870 -0.410 0.000 1.133 870 L CA 0.369 55.068 54.840 -0.235 0.000 0.798 870 L CB -0.335 41.531 42.059 -0.322 0.000 0.922 870 L HN 0.323 nan 8.230 nan 0.000 0.445 871 F N 0.000 119.884 119.950 -0.110 0.000 2.286 871 F HA 0.000 4.533 4.527 0.010 0.000 0.279 871 F CA 0.000 57.935 58.000 -0.108 0.000 1.383 871 F CB 0.000 38.945 39.000 -0.092 0.000 1.145 871 F HN 0.000 nan 8.300 nan 0.000 0.574