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 1rzt_1_A DATA FIRST_RESID 249 DATA SEQUENCE ATNHNLHITE KLEVLAKAYS VQGDKWRALG YAKAINALKS FHKPVTSYQE DATA SEQUENCE ACSIPGIGKR MAEKIIEILE SGHLRKLDHI SESVPVLELF SNIWGAGTKT DATA SEQUENCE AQMWYQQGFR SLEDIRSQAS LTTQQAIGLK HYSDFLERMP REEATEIEQT DATA SEQUENCE VQKAAQAFNS GLLCVACGSY RRGKATCGDV DVLITHPDGR SHRGIFSRLL DATA SEQUENCE DSLRQEGFLT DDLVSQEENG QQQKYLGVCR LPGPGRRHRR LDIIVVPYSE DATA SEQUENCE FACALLYFTG SAHFNRSMRA LAKTKGMSLS EHALSTAVVR NTHGCKVGPG DATA SEQUENCE RVLPTPTEKD VFRLLGLPYR EPAERDW 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 249 A HA 0.000 nan 4.320 nan 0.000 0.244 249 A C 0.000 177.529 177.584 -0.091 0.000 1.274 249 A CA 0.000 52.016 52.037 -0.036 0.000 0.836 249 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 250 T N 2.209 116.680 114.554 -0.138 0.000 2.946 250 T HA 0.176 4.529 4.350 0.005 0.000 0.311 250 T C 0.587 174.999 174.700 -0.480 0.000 1.063 250 T CA 0.665 62.614 62.100 -0.252 0.000 1.139 250 T CB 0.070 68.806 68.868 -0.219 0.000 0.994 250 T HN 0.699 nan 8.240 nan 0.000 0.547 251 N N 1.612 120.123 118.700 -0.315 0.000 2.437 251 N HA 0.055 4.798 4.740 0.005 0.000 0.243 251 N C 0.471 175.843 175.510 -0.231 0.000 1.041 251 N CA -0.362 52.542 53.050 -0.244 0.000 0.940 251 N CB 0.330 38.764 38.487 -0.088 0.000 1.133 251 N HN 0.529 nan 8.380 nan 0.000 0.506 252 H N 2.394 121.486 119.070 0.037 0.000 2.533 252 H HA 0.230 4.789 4.556 0.004 0.000 0.271 252 H C -0.258 175.099 175.328 0.047 0.000 1.000 252 H CA 0.131 56.202 56.048 0.039 0.000 1.149 252 H CB 0.196 29.978 29.762 0.033 0.000 1.375 252 H HN 0.546 nan 8.280 nan 0.000 0.582 253 N N 0.892 119.657 118.700 0.109 0.000 2.622 253 N HA -0.005 4.738 4.740 0.005 0.000 0.304 253 N C 1.082 176.632 175.510 0.066 0.000 1.844 253 N CA -0.014 53.087 53.050 0.085 0.000 0.886 253 N CB 1.003 39.522 38.487 0.053 0.000 1.366 253 N HN 0.112 nan 8.380 nan 0.000 0.491 254 L N 0.892 122.162 121.223 0.078 0.000 2.017 254 L HA -0.087 4.256 4.340 0.005 0.000 0.208 254 L C 2.182 179.127 176.870 0.126 0.000 1.073 254 L CA 2.046 56.933 54.840 0.078 0.000 0.745 254 L CB -0.717 41.384 42.059 0.069 0.000 0.894 254 L HN 0.454 nan 8.230 nan 0.000 0.432 255 H N -0.902 118.188 119.070 0.034 0.000 2.387 255 H HA -0.159 4.400 4.556 0.004 0.000 0.299 255 H C 2.200 177.550 175.328 0.038 0.000 1.099 255 H CA 1.931 58.002 56.048 0.038 0.000 1.315 255 H CB 0.221 30.010 29.762 0.045 0.000 1.380 255 H HN 0.426 nan 8.280 nan 0.000 0.513 256 I N 0.443 121.016 120.570 0.005 0.000 2.162 256 I HA -0.239 3.934 4.170 0.005 0.000 0.238 256 I C 2.837 178.935 176.117 -0.033 0.000 1.076 256 I CA 1.621 62.884 61.300 -0.063 0.000 1.353 256 I CB -0.574 37.412 38.000 -0.024 0.000 1.063 256 I HN 0.368 nan 8.210 nan 0.000 0.408 257 T N -1.683 112.871 114.554 0.001 0.000 2.897 257 T HA -0.172 4.181 4.350 0.005 0.000 0.271 257 T C 1.551 176.266 174.700 0.025 0.000 1.084 257 T CA 1.288 63.396 62.100 0.013 0.000 1.123 257 T CB -0.444 68.431 68.868 0.012 0.000 0.865 257 T HN 0.401 nan 8.240 nan 0.000 0.496 258 E N 1.123 121.337 120.200 0.023 0.000 2.072 258 E HA -0.046 4.306 4.350 0.005 0.000 0.190 258 E C 2.389 178.991 176.600 0.003 0.000 0.982 258 E CA 0.923 57.341 56.400 0.029 0.000 0.803 258 E CB -0.014 29.723 29.700 0.062 0.000 0.755 258 E HN 0.567 nan 8.360 nan 0.000 0.453 259 K N 0.411 120.791 120.400 -0.034 0.000 2.155 259 K HA -0.026 4.296 4.320 0.005 0.000 0.203 259 K C 2.140 178.734 176.600 -0.009 0.000 1.052 259 K CA 0.608 56.864 56.287 -0.052 0.000 0.948 259 K CB 0.060 32.492 32.500 -0.113 0.000 0.728 259 K HN 0.117 nan 8.250 nan 0.000 0.448 260 L N 0.933 122.176 121.223 0.033 0.000 2.156 260 L HA -0.129 4.214 4.340 0.005 0.000 0.208 260 L C 2.073 179.002 176.870 0.098 0.000 1.095 260 L CA 1.160 56.074 54.840 0.123 0.000 0.770 260 L CB -0.313 41.843 42.059 0.162 0.000 0.914 260 L HN 0.213 nan 8.230 nan 0.000 0.439 261 E N -0.228 120.008 120.200 0.060 0.000 2.150 261 E HA -0.162 4.191 4.350 0.005 0.000 0.193 261 E C 2.274 178.869 176.600 -0.007 0.000 0.985 261 E CA 0.991 57.419 56.400 0.047 0.000 0.814 261 E CB 0.054 29.784 29.700 0.050 0.000 0.752 261 E HN 0.277 nan 8.360 nan 0.000 0.466 262 V N 1.242 121.137 119.914 -0.031 0.000 2.358 262 V HA -0.221 3.902 4.120 0.005 0.000 0.246 262 V C 2.214 178.226 176.094 -0.137 0.000 1.047 262 V CA 1.177 63.434 62.300 -0.071 0.000 1.035 262 V CB -0.295 31.486 31.823 -0.071 0.000 0.658 262 V HN 0.225 nan 8.190 nan 0.000 0.452 263 L N 0.869 121.996 121.223 -0.160 0.000 2.056 263 L HA -0.004 4.339 4.340 0.005 0.000 0.207 263 L C 2.475 179.104 176.870 -0.401 0.000 1.078 263 L CA 2.270 56.928 54.840 -0.303 0.000 0.749 263 L CB -1.030 40.889 42.059 -0.233 0.000 0.901 263 L HN 0.215 nan 8.230 nan 0.000 0.433 264 A N -0.538 122.094 122.820 -0.313 0.000 1.908 264 A HA -0.281 4.042 4.320 0.005 0.000 0.218 264 A C 2.359 179.894 177.584 -0.081 0.000 1.181 264 A CA 2.055 53.970 52.037 -0.202 0.000 0.627 264 A CB -0.650 18.355 19.000 0.007 0.000 0.818 264 A HN 0.405 nan 8.150 nan 0.000 0.445 265 K N 0.159 120.510 120.400 -0.082 0.000 2.147 265 K HA 0.007 4.330 4.320 0.005 0.000 0.205 265 K C 1.955 178.489 176.600 -0.110 0.000 1.049 265 K CA 1.546 57.796 56.287 -0.062 0.000 0.936 265 K CB -0.575 31.895 32.500 -0.049 0.000 0.722 265 K HN 0.358 nan 8.250 nan 0.000 0.446 266 A N -0.368 122.327 122.820 -0.208 0.000 1.858 266 A HA -0.151 4.172 4.320 0.005 0.000 0.216 266 A C 2.026 179.459 177.584 -0.252 0.000 1.190 266 A CA 1.606 53.475 52.037 -0.280 0.000 0.617 266 A CB -1.004 17.739 19.000 -0.429 0.000 0.827 266 A HN 0.379 nan 8.150 nan 0.000 0.443 267 Y N 0.145 120.357 120.300 -0.147 0.000 2.165 267 Y HA -0.167 4.386 4.550 0.005 0.000 0.286 267 Y C 3.185 179.028 175.900 -0.094 0.000 1.155 267 Y CA 1.184 59.212 58.100 -0.119 0.000 1.164 267 Y CB -0.886 37.490 38.460 -0.140 0.000 0.978 267 Y HN 0.351 nan 8.280 nan 0.000 0.513 268 S N -0.117 115.620 115.700 0.061 0.000 2.359 268 S HA -0.166 4.307 4.470 0.005 0.000 0.224 268 S C 2.188 176.770 174.600 -0.030 0.000 1.035 268 S CA 1.761 59.964 58.200 0.004 0.000 1.018 268 S CB -0.831 62.368 63.200 -0.002 0.000 0.876 268 S HN 0.328 nan 8.310 nan 0.000 0.448 269 V N 0.989 120.877 119.914 -0.043 0.000 2.970 269 V HA -0.020 4.102 4.120 0.005 0.000 0.260 269 V C 1.802 177.859 176.094 -0.061 0.000 1.100 269 V CA 1.544 63.812 62.300 -0.053 0.000 1.122 269 V CB -1.143 30.641 31.823 -0.064 0.000 0.721 269 V HN 0.764 nan 8.190 nan 0.000 0.483 270 Q N 0.864 120.631 119.800 -0.055 0.000 2.246 270 Q HA 0.476 4.818 4.340 0.005 0.000 0.202 270 Q C 1.508 177.490 176.000 -0.030 0.000 0.883 270 Q CA 0.536 56.308 55.803 -0.051 0.000 0.952 270 Q CB 0.606 29.311 28.738 -0.055 0.000 1.078 270 Q HN 0.783 nan 8.270 nan 0.000 0.493 271 G N 1.524 110.302 108.800 -0.037 0.000 2.213 271 G HA2 -0.242 3.721 3.960 0.005 0.000 0.236 271 G HA3 -0.242 3.721 3.960 0.005 0.000 0.236 271 G C -0.028 174.839 174.900 -0.054 0.000 0.991 271 G CA 0.052 45.119 45.100 -0.054 0.000 0.629 271 G HN 0.402 nan 8.290 nan 0.000 0.517 272 D N 1.802 122.201 120.400 -0.002 0.000 2.688 272 D HA 0.237 4.880 4.640 0.005 0.000 0.228 272 D C 1.960 178.232 176.300 -0.046 0.000 1.116 272 D CA 0.456 54.457 54.000 0.002 0.000 1.023 272 D CB -0.115 40.721 40.800 0.060 0.000 1.100 272 D HN 0.717 nan 8.370 nan 0.000 0.487 273 K N 0.109 120.399 120.400 -0.183 0.000 2.097 273 K HA -0.162 4.161 4.320 0.005 0.000 0.206 273 K C 1.751 178.203 176.600 -0.247 0.000 1.049 273 K CA 0.890 57.001 56.287 -0.294 0.000 0.933 273 K CB -0.331 31.847 32.500 -0.536 0.000 0.717 273 K HN 0.307 nan 8.250 nan 0.000 0.442 274 W N 1.639 122.945 121.300 0.011 0.000 2.381 274 W HA 0.006 4.668 4.660 0.004 0.000 0.301 274 W C 2.738 179.265 176.519 0.013 0.000 1.205 274 W CA 0.650 58.001 57.345 0.011 0.000 1.285 274 W CB -0.048 29.409 29.460 -0.006 0.000 1.133 274 W HN 0.094 nan 8.180 nan 0.000 0.521 275 R N 0.878 121.485 120.500 0.179 0.000 2.096 275 R HA -0.132 4.211 4.340 0.005 0.000 0.235 275 R C 2.200 178.597 176.300 0.163 0.000 1.127 275 R CA 1.687 57.829 56.100 0.069 0.000 0.968 275 R CB -0.520 29.657 30.300 -0.204 0.000 0.861 275 R HN 0.107 nan 8.270 nan 0.000 0.440 276 A N 1.030 123.927 122.820 0.128 0.000 1.930 276 A HA -0.133 4.190 4.320 0.005 0.000 0.217 276 A C 2.007 179.729 177.584 0.230 0.000 1.175 276 A CA 1.114 53.255 52.037 0.174 0.000 0.627 276 A CB -0.544 18.514 19.000 0.096 0.000 0.815 276 A HN 0.392 nan 8.150 nan 0.000 0.443 277 L N 0.233 121.582 121.223 0.209 0.000 1.989 277 L HA -0.053 4.290 4.340 0.005 0.000 0.211 277 L C 2.443 179.462 176.870 0.248 0.000 1.071 277 L CA 2.465 57.460 54.840 0.258 0.000 0.749 277 L CB -1.154 41.095 42.059 0.317 0.000 0.890 277 L HN 0.306 nan 8.230 nan 0.000 0.431 278 G N -1.723 107.205 108.800 0.213 0.000 2.469 278 G HA2 -0.362 3.601 3.960 0.005 0.000 0.219 278 G HA3 -0.362 3.601 3.960 0.005 0.000 0.219 278 G C 1.450 176.384 174.900 0.056 0.000 1.150 278 G CA 1.288 46.449 45.100 0.103 0.000 0.763 278 G HN 0.491 nan 8.290 nan 0.000 0.561 279 Y N 1.176 121.510 120.300 0.057 0.000 2.181 279 Y HA 0.017 4.570 4.550 0.004 0.000 0.288 279 Y C 3.180 179.114 175.900 0.056 0.000 1.146 279 Y CA 1.109 59.240 58.100 0.052 0.000 1.164 279 Y CB -0.378 38.136 38.460 0.090 0.000 0.982 279 Y HN 0.268 nan 8.280 nan 0.000 0.515 280 A N 0.108 123.090 122.820 0.269 0.000 1.940 280 A HA -0.227 4.096 4.320 0.005 0.000 0.219 280 A C 2.148 179.811 177.584 0.132 0.000 1.176 280 A CA 1.946 54.133 52.037 0.250 0.000 0.631 280 A CB -0.485 18.721 19.000 0.344 0.000 0.814 280 A HN 0.432 nan 8.150 nan 0.000 0.446 281 K N -0.447 120.004 120.400 0.086 0.000 2.103 281 K HA 0.041 4.364 4.320 0.005 0.000 0.204 281 K C 2.302 178.780 176.600 -0.204 0.000 1.052 281 K CA 0.957 57.198 56.287 -0.077 0.000 0.945 281 K CB -0.266 32.251 32.500 0.030 0.000 0.722 281 K HN 0.431 nan 8.250 nan 0.000 0.443 282 A N 1.582 124.321 122.820 -0.136 0.000 1.898 282 A HA -0.105 4.217 4.320 0.005 0.000 0.216 282 A C 2.104 179.583 177.584 -0.176 0.000 1.181 282 A CA 1.108 53.039 52.037 -0.177 0.000 0.620 282 A CB -0.533 18.344 19.000 -0.205 0.000 0.819 282 A HN 0.148 nan 8.150 nan 0.000 0.442 283 I N 0.120 120.622 120.570 -0.113 0.000 2.286 283 I HA -0.282 3.891 4.170 0.005 0.000 0.248 283 I C 2.509 178.519 176.117 -0.178 0.000 1.115 283 I CA 1.510 62.760 61.300 -0.083 0.000 1.392 283 I CB -0.451 37.564 38.000 0.025 0.000 1.065 283 I HN 0.560 nan 8.210 nan 0.000 0.418 284 N N 1.262 119.746 118.700 -0.360 0.000 2.058 284 N HA -0.212 4.531 4.740 0.005 0.000 0.191 284 N C 2.031 177.282 175.510 -0.431 0.000 1.037 284 N CA 1.534 54.212 53.050 -0.619 0.000 0.848 284 N CB 0.027 37.569 38.487 -1.574 0.000 1.021 284 N HN 0.319 nan 8.380 nan 0.000 0.422 285 A N 1.611 124.210 122.820 -0.367 0.000 1.940 285 A HA -0.118 4.205 4.320 0.005 0.000 0.219 285 A C 2.355 179.865 177.584 -0.123 0.000 1.176 285 A CA 0.993 52.899 52.037 -0.218 0.000 0.631 285 A CB -0.722 18.160 19.000 -0.197 0.000 0.814 285 A HN 0.362 nan 8.150 nan 0.000 0.446 286 L N -0.883 120.254 121.223 -0.145 0.000 2.005 286 L HA -0.192 4.151 4.340 0.005 0.000 0.207 286 L C 2.571 179.428 176.870 -0.022 0.000 1.072 286 L CA 1.777 56.562 54.840 -0.093 0.000 0.744 286 L CB -0.449 41.547 42.059 -0.104 0.000 0.895 286 L HN 0.360 nan 8.230 nan 0.000 0.433 287 K N -0.193 120.170 120.400 -0.060 0.000 2.211 287 K HA -0.150 4.173 4.320 0.005 0.000 0.204 287 K C 1.702 178.272 176.600 -0.049 0.000 1.047 287 K CA 1.667 57.923 56.287 -0.052 0.000 0.935 287 K CB -0.167 32.298 32.500 -0.060 0.000 0.728 287 K HN 0.354 nan 8.250 nan 0.000 0.452 288 S N -0.292 115.387 115.700 -0.035 0.000 2.583 288 S HA 0.143 4.616 4.470 0.005 0.000 0.239 288 S C 0.033 174.686 174.600 0.090 0.000 0.966 288 S CA -0.878 57.316 58.200 -0.009 0.000 0.973 288 S CB -0.336 62.834 63.200 -0.050 0.000 0.794 288 S HN 0.154 nan 8.310 nan 0.000 0.463 289 F N 3.313 123.235 119.950 -0.046 0.000 2.389 289 F HA 0.335 4.865 4.527 0.005 0.000 0.337 289 F C 1.828 177.662 175.800 0.056 0.000 1.112 289 F CA -0.631 57.348 58.000 -0.034 0.000 1.192 289 F CB 0.945 39.882 39.000 -0.105 0.000 1.185 289 F HN 0.388 nan 8.300 nan 0.000 0.552 290 H N 1.861 120.622 119.070 -0.515 0.000 2.518 290 H HA 0.060 4.619 4.556 0.005 0.000 0.289 290 H C -0.518 174.720 175.328 -0.149 0.000 1.051 290 H CA 1.138 57.029 56.048 -0.262 0.000 1.280 290 H CB -0.245 29.283 29.762 -0.390 0.000 1.380 290 H HN 0.465 nan 8.280 nan 0.000 0.566 291 K N -1.705 118.431 120.400 -0.440 0.000 2.578 291 K HA 0.461 4.783 4.320 0.005 0.000 0.287 291 K C -3.460 173.179 176.600 0.065 0.000 1.010 291 K CA -2.474 53.681 56.287 -0.221 0.000 0.889 291 K CB 1.300 33.668 32.500 -0.220 0.000 1.514 291 K HN -0.208 nan 8.250 nan 0.000 0.424 292 P HA 0.002 nan 4.420 nan 0.000 0.267 292 P C -0.475 176.883 177.300 0.096 0.000 1.205 292 P CA -0.407 62.758 63.100 0.108 0.000 0.765 292 P CB 0.555 32.297 31.700 0.070 0.000 0.828 293 V N 3.657 123.609 119.914 0.062 0.000 2.599 293 V HA 0.004 4.127 4.120 0.005 0.000 0.300 293 V C 1.535 177.637 176.094 0.013 0.000 1.034 293 V CA 1.211 63.504 62.300 -0.012 0.000 1.115 293 V CB 0.219 31.958 31.823 -0.139 0.000 0.934 293 V HN 0.757 nan 8.190 nan 0.000 0.485 294 T N -0.683 113.887 114.554 0.026 0.000 2.985 294 T HA 0.236 4.589 4.350 0.005 0.000 0.254 294 T C 0.465 175.185 174.700 0.035 0.000 1.021 294 T CA 0.386 62.506 62.100 0.034 0.000 0.957 294 T CB 0.290 69.185 68.868 0.045 0.000 1.047 294 T HN 0.784 nan 8.240 nan 0.000 0.511 295 S N -0.511 115.205 115.700 0.028 0.000 2.556 295 S HA 0.506 4.979 4.470 0.005 0.000 0.271 295 S C 0.167 174.802 174.600 0.059 0.000 1.135 295 S CA -0.936 57.298 58.200 0.056 0.000 0.858 295 S CB 1.338 64.576 63.200 0.063 0.000 1.114 295 S HN 0.101 nan 8.310 nan 0.000 0.468 296 Y N 1.388 121.668 120.300 -0.033 0.000 2.145 296 Y HA -0.155 4.398 4.550 0.004 0.000 0.286 296 Y C 2.671 178.542 175.900 -0.048 0.000 1.145 296 Y CA 2.388 60.462 58.100 -0.044 0.000 1.148 296 Y CB -0.191 38.251 38.460 -0.031 0.000 0.981 296 Y HN 0.912 nan 8.280 nan 0.000 0.507 297 Q N 0.258 120.185 119.800 0.211 0.000 2.061 297 Q HA -0.302 4.041 4.340 0.005 0.000 0.204 297 Q C 2.355 178.350 176.000 -0.009 0.000 0.984 297 Q CA 2.157 58.026 55.803 0.111 0.000 0.846 297 Q CB -0.297 28.504 28.738 0.104 0.000 0.902 297 Q HN 0.698 nan 8.270 nan 0.000 0.421 298 E N -0.607 119.587 120.200 -0.010 0.000 2.077 298 E HA -0.220 4.133 4.350 0.005 0.000 0.193 298 E C 1.787 178.282 176.600 -0.175 0.000 0.989 298 E CA 0.993 57.370 56.400 -0.038 0.000 0.800 298 E CB -0.152 29.554 29.700 0.009 0.000 0.746 298 E HN 0.451 nan 8.360 nan 0.000 0.452 299 A N 0.603 123.280 122.820 -0.239 0.000 1.877 299 A HA -0.193 4.129 4.320 0.005 0.000 0.216 299 A C 2.478 179.863 177.584 -0.332 0.000 1.186 299 A CA 1.399 53.227 52.037 -0.347 0.000 0.620 299 A CB -0.992 17.805 19.000 -0.339 0.000 0.822 299 A HN 0.534 nan 8.150 nan 0.000 0.443 300 C N 0.235 119.334 119.300 -0.334 0.000 2.419 300 C HA -0.081 4.381 4.460 0.005 0.000 0.281 300 C C 3.364 178.255 174.990 -0.166 0.000 1.336 300 C CA 1.418 60.269 59.018 -0.278 0.000 1.770 300 C CB -1.285 26.303 27.740 -0.253 0.000 1.929 300 C HN 0.806 nan 8.230 nan 0.000 0.509 301 S N 0.240 115.863 115.700 -0.128 0.000 2.423 301 S HA 0.034 4.507 4.470 0.005 0.000 0.231 301 S C 0.528 175.091 174.600 -0.063 0.000 1.014 301 S CA 0.632 58.794 58.200 -0.062 0.000 0.965 301 S CB -0.625 62.571 63.200 -0.006 0.000 0.785 301 S HN 0.614 nan 8.310 nan 0.000 0.495 302 I N 3.215 123.705 120.570 -0.133 0.000 2.533 302 I HA 0.238 4.411 4.170 0.005 0.000 0.284 302 I C -2.459 173.594 176.117 -0.107 0.000 1.109 302 I CA -2.305 58.923 61.300 -0.120 0.000 1.412 302 I CB 0.549 38.393 38.000 -0.260 0.000 1.396 302 I HN 0.025 nan 8.210 nan 0.000 0.543 303 P HA 0.096 nan 4.420 nan 0.000 0.266 303 P C 0.717 177.964 177.300 -0.089 0.000 1.215 303 P CA 0.545 63.609 63.100 -0.061 0.000 0.763 303 P CB 0.692 32.374 31.700 -0.030 0.000 0.806 304 G N 2.974 111.716 108.800 -0.096 0.000 2.231 304 G HA2 -0.175 3.788 3.960 0.005 0.000 0.206 304 G HA3 -0.175 3.788 3.960 0.005 0.000 0.206 304 G C -0.014 174.797 174.900 -0.148 0.000 0.996 304 G CA -0.516 44.518 45.100 -0.111 0.000 0.645 304 G HN 0.478 nan 8.290 nan 0.000 0.498 305 I N 2.067 122.538 120.570 -0.166 0.000 2.382 305 I HA 0.587 4.760 4.170 0.005 0.000 0.285 305 I C 1.001 176.999 176.117 -0.197 0.000 1.007 305 I CA -0.328 60.849 61.300 -0.205 0.000 1.142 305 I CB 1.480 39.332 38.000 -0.246 0.000 1.289 305 I HN 0.174 nan 8.210 nan 0.000 0.453 306 G N 3.135 111.823 108.800 -0.188 0.000 2.671 306 G HA2 0.467 4.430 3.960 0.005 0.000 0.275 306 G HA3 0.467 4.430 3.960 0.005 0.000 0.275 306 G C 0.903 175.690 174.900 -0.189 0.000 1.368 306 G CA 0.245 45.250 45.100 -0.160 0.000 1.044 306 G HN 0.553 nan 8.290 nan 0.000 0.543 307 K N -0.495 119.836 120.400 -0.116 0.000 2.020 307 K HA -0.116 4.207 4.320 0.005 0.000 0.212 307 K C 2.385 178.965 176.600 -0.033 0.000 1.050 307 K CA 1.933 58.191 56.287 -0.048 0.000 0.929 307 K CB -0.795 31.752 32.500 0.077 0.000 0.714 307 K HN 0.390 nan 8.250 nan 0.000 0.443 308 R N -0.831 119.645 120.500 -0.040 0.000 2.083 308 R HA -0.042 4.301 4.340 0.005 0.000 0.237 308 R C 2.404 178.659 176.300 -0.075 0.000 1.137 308 R CA 1.800 57.881 56.100 -0.032 0.000 0.951 308 R CB -0.630 29.643 30.300 -0.045 0.000 0.851 308 R HN 0.549 nan 8.270 nan 0.000 0.434 309 M N 0.365 119.868 119.600 -0.162 0.000 2.156 309 M HA 0.021 4.503 4.480 0.005 0.000 0.264 309 M C 2.096 178.289 176.300 -0.179 0.000 1.067 309 M CA 1.590 56.764 55.300 -0.210 0.000 1.131 309 M CB -0.489 31.941 32.600 -0.284 0.000 1.368 309 M HN 0.142 nan 8.290 nan 0.000 0.416 310 A N -0.744 121.926 122.820 -0.249 0.000 1.940 310 A HA -0.238 4.085 4.320 0.005 0.000 0.219 310 A C 2.112 179.616 177.584 -0.135 0.000 1.176 310 A CA 2.074 53.903 52.037 -0.347 0.000 0.631 310 A CB -0.961 17.564 19.000 -0.791 0.000 0.814 310 A HN 0.653 nan 8.150 nan 0.000 0.446 311 E N -0.115 120.096 120.200 0.017 0.000 2.085 311 E HA -0.225 4.127 4.350 0.005 0.000 0.194 311 E C 1.921 178.573 176.600 0.088 0.000 0.994 311 E CA 1.609 58.114 56.400 0.175 0.000 0.801 311 E CB -0.069 29.726 29.700 0.158 0.000 0.743 311 E HN 0.656 nan 8.360 nan 0.000 0.453 312 K N -0.083 120.339 120.400 0.037 0.000 2.116 312 K HA -0.019 4.303 4.320 0.005 0.000 0.203 312 K C 2.187 178.796 176.600 0.016 0.000 1.052 312 K CA 0.816 57.128 56.287 0.041 0.000 0.952 312 K CB 0.029 32.566 32.500 0.061 0.000 0.729 312 K HN 0.189 nan 8.250 nan 0.000 0.446 313 I N 1.319 121.875 120.570 -0.023 0.000 2.142 313 I HA -0.287 3.886 4.170 0.005 0.000 0.240 313 I C 2.051 178.161 176.117 -0.011 0.000 1.078 313 I CA 1.017 62.291 61.300 -0.043 0.000 1.343 313 I CB -0.228 37.709 38.000 -0.105 0.000 1.046 313 I HN 0.102 nan 8.210 nan 0.000 0.405 314 I N 0.590 121.171 120.570 0.019 0.000 2.286 314 I HA -0.261 3.912 4.170 0.005 0.000 0.248 314 I C 2.497 178.645 176.117 0.053 0.000 1.115 314 I CA 1.445 62.777 61.300 0.055 0.000 1.392 314 I CB -1.353 36.725 38.000 0.129 0.000 1.065 314 I HN 0.411 nan 8.210 nan 0.000 0.418 315 E N 1.440 121.673 120.200 0.054 0.000 2.031 315 E HA -0.218 4.135 4.350 0.005 0.000 0.193 315 E C 2.403 179.030 176.600 0.045 0.000 0.994 315 E CA 1.420 57.851 56.400 0.052 0.000 0.800 315 E CB -0.026 29.708 29.700 0.057 0.000 0.752 315 E HN 0.431 nan 8.360 nan 0.000 0.447 316 I N 0.889 121.475 120.570 0.026 0.000 2.179 316 I HA -0.265 3.908 4.170 0.005 0.000 0.242 316 I C 2.677 178.812 176.117 0.031 0.000 1.088 316 I CA 0.605 61.906 61.300 0.001 0.000 1.357 316 I CB -0.315 37.639 38.000 -0.075 0.000 1.051 316 I HN 0.255 nan 8.210 nan 0.000 0.409 317 L N 0.798 122.041 121.223 0.033 0.000 2.012 317 L HA -0.223 4.119 4.340 0.005 0.000 0.210 317 L C 2.379 179.287 176.870 0.063 0.000 1.073 317 L CA 2.021 56.895 54.840 0.056 0.000 0.748 317 L CB -0.555 41.527 42.059 0.039 0.000 0.891 317 L HN 0.175 nan 8.230 nan 0.000 0.431 318 E N -0.785 119.446 120.200 0.050 0.000 2.190 318 E HA -0.016 4.337 4.350 0.005 0.000 0.191 318 E C 2.242 178.865 176.600 0.038 0.000 0.978 318 E CA 1.105 57.530 56.400 0.042 0.000 0.839 318 E CB -0.046 29.675 29.700 0.035 0.000 0.787 318 E HN 0.719 nan 8.360 nan 0.000 0.473 319 S N -1.201 114.526 115.700 0.045 0.000 2.502 319 S HA 0.260 4.733 4.470 0.005 0.000 0.215 319 S C 1.687 176.307 174.600 0.033 0.000 1.009 319 S CA 0.727 58.946 58.200 0.032 0.000 0.908 319 S CB 0.691 63.917 63.200 0.043 0.000 0.801 319 S HN 0.259 nan 8.310 nan 0.000 0.505 320 G N 0.622 109.480 108.800 0.097 0.000 2.234 320 G HA2 -0.242 3.721 3.960 0.005 0.000 0.260 320 G HA3 -0.242 3.721 3.960 0.005 0.000 0.260 320 G C 0.083 175.176 174.900 0.321 0.000 0.987 320 G CA 0.548 45.777 45.100 0.215 0.000 0.625 320 G HN 0.712 nan 8.290 nan 0.000 0.532 321 H N -1.807 117.286 119.070 0.038 0.000 2.907 321 H HA 0.652 5.210 4.556 0.004 0.000 0.361 321 H C -1.221 174.097 175.328 -0.016 0.000 1.194 321 H CA -0.992 55.058 56.048 0.003 0.000 1.152 321 H CB 2.165 31.943 29.762 0.026 0.000 1.867 321 H HN 0.181 nan 8.280 nan 0.000 0.561 322 L N 2.033 123.289 121.223 0.055 0.000 2.388 322 L HA 0.292 4.635 4.340 0.005 0.000 0.267 322 L C 0.971 177.852 176.870 0.019 0.000 0.995 322 L CA -0.135 54.720 54.840 0.026 0.000 0.864 322 L CB 0.845 42.896 42.059 -0.013 0.000 1.216 322 L HN 0.563 nan 8.230 nan 0.000 0.430 323 R N 1.372 121.912 120.500 0.066 0.000 2.127 323 R HA -0.190 4.153 4.340 0.005 0.000 0.238 323 R C 1.418 177.779 176.300 0.102 0.000 1.134 323 R CA 1.362 57.508 56.100 0.078 0.000 0.975 323 R CB 0.064 30.435 30.300 0.118 0.000 0.865 323 R HN 0.462 nan 8.270 nan 0.000 0.447 324 K N 1.318 121.780 120.400 0.103 0.000 2.281 324 K HA -0.104 4.218 4.320 0.005 0.000 0.203 324 K C 1.657 178.283 176.600 0.042 0.000 1.046 324 K CA 1.124 57.479 56.287 0.114 0.000 0.938 324 K CB -0.180 32.379 32.500 0.098 0.000 0.737 324 K HN 0.182 nan 8.250 nan 0.000 0.458 325 L N 0.168 121.378 121.223 -0.022 0.000 2.156 325 L HA -0.094 4.249 4.340 0.005 0.000 0.208 325 L C 1.103 177.903 176.870 -0.116 0.000 1.095 325 L CA 0.928 55.716 54.840 -0.085 0.000 0.770 325 L CB -0.327 41.664 42.059 -0.114 0.000 0.914 325 L HN 0.159 nan 8.230 nan 0.000 0.439 326 D N -1.071 119.234 120.400 -0.158 0.000 2.378 326 D HA -0.081 4.562 4.640 0.005 0.000 0.227 326 D C 1.054 177.093 176.300 -0.435 0.000 1.012 326 D CA 0.848 54.678 54.000 -0.283 0.000 0.905 326 D CB 0.054 40.656 40.800 -0.330 0.000 0.895 326 D HN 0.429 nan 8.370 nan 0.000 0.532 327 H N -0.245 118.796 119.070 -0.049 0.000 2.512 327 H HA 0.288 4.846 4.556 0.003 0.000 0.276 327 H C 0.447 175.732 175.328 -0.072 0.000 1.126 327 H CA -0.255 55.766 56.048 -0.045 0.000 1.060 327 H CB 1.062 30.808 29.762 -0.027 0.000 1.646 327 H HN 0.083 nan 8.280 nan 0.000 0.571 328 I N 1.556 122.103 120.570 -0.038 0.000 2.395 328 I HA -0.009 4.164 4.170 0.005 0.000 0.289 328 I C 0.993 177.061 176.117 -0.083 0.000 1.023 328 I CA -0.213 61.032 61.300 -0.092 0.000 1.350 328 I CB 1.196 39.112 38.000 -0.140 0.000 1.409 328 I HN 0.057 nan 8.210 nan 0.000 0.507 329 S N 4.697 120.341 115.700 -0.094 0.000 2.561 329 S HA -0.082 4.391 4.470 0.005 0.000 0.294 329 S C 1.421 175.962 174.600 -0.098 0.000 1.294 329 S CA -0.153 57.992 58.200 -0.091 0.000 1.055 329 S CB 0.380 63.504 63.200 -0.127 0.000 0.819 329 S HN 0.756 nan 8.310 nan 0.000 0.503 330 E N 2.794 122.956 120.200 -0.064 0.000 2.418 330 E HA -0.088 4.265 4.350 0.005 0.000 0.197 330 E C 1.556 178.122 176.600 -0.057 0.000 1.026 330 E CA 1.088 57.463 56.400 -0.042 0.000 0.862 330 E CB -0.262 29.440 29.700 0.003 0.000 0.799 330 E HN 0.689 nan 8.360 nan 0.000 0.518 331 S N 0.537 116.149 115.700 -0.147 0.000 2.489 331 S HA -0.036 4.437 4.470 0.005 0.000 0.228 331 S C 2.001 176.425 174.600 -0.292 0.000 0.995 331 S CA 0.448 58.449 58.200 -0.332 0.000 0.934 331 S CB -0.199 62.454 63.200 -0.913 0.000 0.771 331 S HN 0.152 nan 8.310 nan 0.000 0.522 332 V N 3.306 123.094 119.914 -0.211 0.000 2.278 332 V HA -0.137 3.986 4.120 0.005 0.000 0.251 332 V C -0.255 175.756 176.094 -0.138 0.000 1.062 332 V CA 2.245 64.440 62.300 -0.175 0.000 1.038 332 V CB -1.767 29.965 31.823 -0.152 0.000 0.646 332 V HN 0.405 nan 8.190 nan 0.000 0.447 333 P HA -0.095 nan 4.420 nan 0.000 0.216 333 P C 1.844 179.074 177.300 -0.116 0.000 1.150 333 P CA 1.252 64.303 63.100 -0.081 0.000 0.837 333 P CB -0.039 31.628 31.700 -0.055 0.000 0.786 334 V N -0.882 118.932 119.914 -0.165 0.000 2.591 334 V HA -0.144 3.978 4.120 0.005 0.000 0.249 334 V C 2.340 178.148 176.094 -0.476 0.000 1.053 334 V CA 1.313 63.405 62.300 -0.347 0.000 1.068 334 V CB -1.099 30.590 31.823 -0.223 0.000 0.689 334 V HN 0.081 nan 8.190 nan 0.000 0.462 335 L N 0.036 121.097 121.223 -0.270 0.000 2.141 335 L HA -0.167 4.176 4.340 0.005 0.000 0.209 335 L C 2.552 179.399 176.870 -0.040 0.000 1.094 335 L CA 1.768 56.523 54.840 -0.143 0.000 0.763 335 L CB -0.412 41.556 42.059 -0.152 0.000 0.908 335 L HN 0.449 nan 8.230 nan 0.000 0.437 336 E N 0.470 120.638 120.200 -0.053 0.000 2.072 336 E HA -0.237 4.116 4.350 0.005 0.000 0.190 336 E C 2.232 178.894 176.600 0.102 0.000 0.982 336 E CA 0.662 57.074 56.400 0.020 0.000 0.803 336 E CB 0.080 29.783 29.700 0.004 0.000 0.755 336 E HN 0.264 nan 8.360 nan 0.000 0.453 337 L N 0.554 121.811 121.223 0.056 0.000 1.989 337 L HA -0.182 4.160 4.340 0.005 0.000 0.211 337 L C 2.062 179.176 176.870 0.405 0.000 1.071 337 L CA 1.867 56.805 54.840 0.163 0.000 0.749 337 L CB -0.683 41.369 42.059 -0.012 0.000 0.890 337 L HN 0.251 nan 8.230 nan 0.000 0.431 338 F N -0.576 119.516 119.950 0.236 0.000 2.146 338 F HA -0.207 4.323 4.527 0.005 0.000 0.298 338 F C 2.587 178.560 175.800 0.289 0.000 1.096 338 F CA 0.670 58.874 58.000 0.341 0.000 1.275 338 F CB -0.603 38.661 39.000 0.441 0.000 1.008 338 F HN 0.323 nan 8.300 nan 0.000 0.480 339 S N -0.366 115.550 115.700 0.358 0.000 2.515 339 S HA -0.112 4.361 4.470 0.005 0.000 0.231 339 S C 1.230 175.943 174.600 0.188 0.000 0.987 339 S CA 0.655 58.970 58.200 0.192 0.000 0.936 339 S CB -0.497 62.753 63.200 0.083 0.000 0.766 339 S HN 0.283 nan 8.310 nan 0.000 0.528 340 N N 1.238 120.111 118.700 0.290 0.000 2.521 340 N HA 0.249 4.991 4.740 0.005 0.000 0.188 340 N C -0.050 175.633 175.510 0.287 0.000 1.146 340 N CA 0.221 53.421 53.050 0.249 0.000 0.893 340 N CB -0.225 38.443 38.487 0.303 0.000 0.975 340 N HN 0.536 nan 8.380 nan 0.000 0.451 341 I N 0.573 121.383 120.570 0.400 0.000 2.396 341 I HA 0.027 4.199 4.170 0.005 0.000 0.289 341 I C 0.227 176.544 176.117 0.332 0.000 1.056 341 I CA -0.695 60.860 61.300 0.425 0.000 1.365 341 I CB 0.518 38.796 38.000 0.463 0.000 1.407 341 I HN 0.067 nan 8.210 nan 0.000 0.509 342 W N 7.165 128.599 121.300 0.223 0.000 2.417 342 W HA 0.305 4.968 4.660 0.005 0.000 0.332 342 W C 1.246 177.851 176.519 0.145 0.000 1.413 342 W CA 1.556 59.003 57.345 0.170 0.000 1.299 342 W CB 0.484 30.076 29.460 0.220 0.000 1.304 342 W HN 0.790 nan 8.180 nan 0.000 0.565 343 G N 2.999 111.666 108.800 -0.221 0.000 2.238 343 G HA2 -0.107 3.856 3.960 0.005 0.000 0.217 343 G HA3 -0.107 3.856 3.960 0.005 0.000 0.217 343 G C -0.193 174.658 174.900 -0.082 0.000 0.996 343 G CA -0.223 44.818 45.100 -0.100 0.000 0.632 343 G HN 1.257 nan 8.290 nan 0.000 0.503 344 A N 0.615 123.409 122.820 -0.045 0.000 2.273 344 A HA 0.858 5.181 4.320 0.005 0.000 0.315 344 A C 0.766 178.277 177.584 -0.122 0.000 1.256 344 A CA 0.900 52.877 52.037 -0.100 0.000 0.851 344 A CB 0.926 19.918 19.000 -0.014 0.000 1.172 344 A HN 1.574 nan 8.150 nan 0.000 0.508 345 G N 0.438 109.135 108.800 -0.171 0.000 2.641 345 G HA2 0.417 4.380 3.960 0.005 0.000 0.239 345 G HA3 0.417 4.380 3.960 0.005 0.000 0.239 345 G C 1.201 176.029 174.900 -0.120 0.000 1.402 345 G CA 0.533 45.547 45.100 -0.143 0.000 1.046 345 G HN 0.994 nan 8.290 nan 0.000 0.565 346 T N -1.199 113.292 114.554 -0.105 0.000 2.746 346 T HA -0.084 4.268 4.350 0.005 0.000 0.267 346 T C 2.041 176.684 174.700 -0.096 0.000 1.039 346 T CA 1.442 63.494 62.100 -0.082 0.000 1.142 346 T CB -0.177 68.645 68.868 -0.077 0.000 0.866 346 T HN 0.249 nan 8.240 nan 0.000 0.444 347 K N 1.055 121.385 120.400 -0.118 0.000 2.063 347 K HA -0.047 4.276 4.320 0.005 0.000 0.208 347 K C 2.588 179.073 176.600 -0.192 0.000 1.048 347 K CA 1.766 57.979 56.287 -0.124 0.000 0.928 347 K CB -1.224 31.207 32.500 -0.114 0.000 0.713 347 K HN 0.483 nan 8.250 nan 0.000 0.442 348 T N 1.391 115.765 114.554 -0.299 0.000 2.777 348 T HA -0.078 4.275 4.350 0.005 0.000 0.266 348 T C 1.997 176.317 174.700 -0.633 0.000 1.040 348 T CA 1.366 63.109 62.100 -0.595 0.000 1.141 348 T CB -0.225 68.186 68.868 -0.761 0.000 0.868 348 T HN 0.324 nan 8.240 nan 0.000 0.444 349 A N 1.395 124.051 122.820 -0.273 0.000 1.883 349 A HA -0.224 4.099 4.320 0.005 0.000 0.217 349 A C 2.290 180.008 177.584 0.224 0.000 1.186 349 A CA 2.072 54.191 52.037 0.137 0.000 0.624 349 A CB -0.875 18.235 19.000 0.183 0.000 0.822 349 A HN 0.566 nan 8.150 nan 0.000 0.444 350 Q N -1.000 118.833 119.800 0.055 0.000 2.030 350 Q HA -0.255 4.088 4.340 0.005 0.000 0.204 350 Q C 2.173 178.244 176.000 0.118 0.000 0.986 350 Q CA 2.177 58.023 55.803 0.070 0.000 0.843 350 Q CB -0.234 28.499 28.738 -0.008 0.000 0.904 350 Q HN 0.737 nan 8.270 nan 0.000 0.420 351 M N -0.628 118.974 119.600 0.003 0.000 2.080 351 M HA -0.217 4.266 4.480 0.005 0.000 0.260 351 M C 1.463 177.837 176.300 0.123 0.000 1.068 351 M CA 1.802 57.104 55.300 0.003 0.000 1.109 351 M CB -0.272 32.264 32.600 -0.106 0.000 1.342 351 M HN 0.350 nan 8.290 nan 0.000 0.405 352 W N -0.262 121.088 121.300 0.082 0.000 2.363 352 W HA -0.210 4.452 4.660 0.004 0.000 0.296 352 W C 2.324 178.894 176.519 0.084 0.000 1.212 352 W CA 1.074 58.444 57.345 0.042 0.000 1.260 352 W CB -1.614 27.897 29.460 0.086 0.000 1.131 352 W HN 0.411 nan 8.180 nan 0.000 0.530 353 Y N 1.366 121.913 120.300 0.412 0.000 2.200 353 Y HA -0.249 4.303 4.550 0.004 0.000 0.290 353 Y C 2.462 178.411 175.900 0.082 0.000 1.137 353 Y CA 2.290 60.562 58.100 0.287 0.000 1.163 353 Y CB -0.519 38.062 38.460 0.201 0.000 0.988 353 Y HN -0.007 nan 8.280 nan 0.000 0.518 354 Q N -0.345 119.572 119.800 0.196 0.000 2.364 354 Q HA -0.192 4.150 4.340 0.005 0.000 0.207 354 Q C 1.467 177.406 176.000 -0.103 0.000 0.970 354 Q CA 1.212 57.052 55.803 0.062 0.000 0.888 354 Q CB -0.064 28.712 28.738 0.064 0.000 0.951 354 Q HN 0.647 nan 8.270 nan 0.000 0.469 355 Q N -1.100 118.552 119.800 -0.245 0.000 2.320 355 Q HA 0.116 4.459 4.340 0.005 0.000 0.201 355 Q C 0.804 176.478 176.000 -0.544 0.000 0.910 355 Q CA 0.371 55.878 55.803 -0.493 0.000 0.946 355 Q CB 0.845 29.040 28.738 -0.905 0.000 1.062 355 Q HN 0.511 nan 8.270 nan 0.000 0.503 356 G N 0.863 109.455 108.800 -0.346 0.000 2.199 356 G HA2 -0.287 3.676 3.960 0.005 0.000 0.254 356 G HA3 -0.287 3.676 3.960 0.005 0.000 0.254 356 G C 0.081 174.976 174.900 -0.009 0.000 0.982 356 G CA -0.358 44.614 45.100 -0.215 0.000 0.632 356 G HN 0.401 nan 8.290 nan 0.000 0.529 357 F N 0.321 120.272 119.950 0.000 0.000 2.563 357 F HA 0.423 4.953 4.527 0.005 0.000 0.363 357 F C 1.812 177.770 175.800 0.264 0.000 1.123 357 F CA -0.454 57.600 58.000 0.089 0.000 1.307 357 F CB 0.538 39.542 39.000 0.007 0.000 1.115 357 F HN -0.078 nan 8.300 nan 0.000 0.592 358 R N 0.382 121.157 120.500 0.458 0.000 2.635 358 R HA 0.098 4.441 4.340 0.005 0.000 0.241 358 R C -0.053 176.407 176.300 0.266 0.000 0.941 358 R CA 0.311 56.577 56.100 0.277 0.000 1.014 358 R CB 0.667 31.017 30.300 0.083 0.000 1.517 358 R HN 0.655 nan 8.270 nan 0.000 0.594 359 S N -0.952 114.924 115.700 0.292 0.000 2.745 359 S HA 0.453 4.926 4.470 0.005 0.000 0.306 359 S C 1.126 175.810 174.600 0.140 0.000 1.137 359 S CA -0.815 57.491 58.200 0.175 0.000 0.900 359 S CB 1.408 64.626 63.200 0.030 0.000 1.176 359 S HN -0.032 nan 8.310 nan 0.000 0.520 360 L N 0.514 121.734 121.223 -0.005 0.000 2.109 360 L HA 0.010 4.353 4.340 0.005 0.000 0.207 360 L C 2.701 179.438 176.870 -0.221 0.000 1.086 360 L CA 1.076 55.828 54.840 -0.147 0.000 0.760 360 L CB -0.541 41.375 42.059 -0.239 0.000 0.910 360 L HN 0.712 nan 8.230 nan 0.000 0.437 361 E N 0.425 120.522 120.200 -0.172 0.000 2.118 361 E HA -0.224 4.129 4.350 0.005 0.000 0.195 361 E C 1.716 178.154 176.600 -0.271 0.000 0.992 361 E CA 1.280 57.565 56.400 -0.190 0.000 0.804 361 E CB -0.163 29.457 29.700 -0.133 0.000 0.741 361 E HN 0.465 nan 8.360 nan 0.000 0.458 362 D N 0.407 120.638 120.400 -0.282 0.000 2.117 362 D HA -0.143 4.500 4.640 0.005 0.000 0.197 362 D C 1.976 177.790 176.300 -0.809 0.000 0.987 362 D CA 0.598 54.322 54.000 -0.460 0.000 0.829 362 D CB -0.168 40.447 40.800 -0.308 0.000 0.961 362 D HN 0.148 nan 8.370 nan 0.000 0.460 363 I N 0.583 120.701 120.570 -0.754 0.000 2.142 363 I HA -0.185 3.987 4.170 0.005 0.000 0.240 363 I C 2.435 178.144 176.117 -0.680 0.000 1.078 363 I CA 0.959 61.687 61.300 -0.953 0.000 1.343 363 I CB -0.990 36.453 38.000 -0.929 0.000 1.046 363 I HN 0.042 nan 8.210 nan 0.000 0.405 364 R N 0.514 120.736 120.500 -0.463 0.000 2.127 364 R HA -0.127 4.215 4.340 0.005 0.000 0.238 364 R C 2.243 178.362 176.300 -0.302 0.000 1.134 364 R CA 1.787 57.691 56.100 -0.326 0.000 0.975 364 R CB 0.160 30.315 30.300 -0.242 0.000 0.865 364 R HN 0.297 nan 8.270 nan 0.000 0.447 365 S N -0.422 115.071 115.700 -0.346 0.000 2.456 365 S HA 0.040 4.513 4.470 0.005 0.000 0.224 365 S C 1.332 175.748 174.600 -0.307 0.000 1.035 365 S CA 0.450 58.480 58.200 -0.282 0.000 0.940 365 S CB 0.439 63.495 63.200 -0.241 0.000 0.799 365 S HN 0.405 nan 8.310 nan 0.000 0.508 366 Q N 0.001 119.506 119.800 -0.492 0.000 2.245 366 Q HA 0.427 4.770 4.340 0.005 0.000 0.250 366 Q C 0.297 176.080 176.000 -0.362 0.000 0.830 366 Q CA -0.111 55.441 55.803 -0.419 0.000 0.950 366 Q CB 0.628 29.093 28.738 -0.457 0.000 1.124 366 Q HN 0.376 nan 8.270 nan 0.000 0.502 367 A N 1.263 123.710 122.820 -0.623 0.000 2.371 367 A HA 0.380 4.702 4.320 0.005 0.000 0.257 367 A C -0.001 177.503 177.584 -0.134 0.000 1.089 367 A CA -0.166 51.652 52.037 -0.364 0.000 0.794 367 A CB 0.915 19.302 19.000 -1.022 0.000 1.029 367 A HN 0.086 nan 8.150 nan 0.000 0.488 368 S N 0.908 116.669 115.700 0.102 0.000 2.545 368 S HA 0.591 5.064 4.470 0.005 0.000 0.275 368 S C -0.538 174.185 174.600 0.204 0.000 1.299 368 S CA -0.371 57.908 58.200 0.130 0.000 1.048 368 S CB -0.389 62.914 63.200 0.173 0.000 0.938 368 S HN 0.501 nan 8.310 nan 0.000 0.496 369 L N 3.954 125.255 121.223 0.130 0.000 2.386 369 L HA 0.471 4.814 4.340 0.005 0.000 0.271 369 L C 0.628 177.581 176.870 0.139 0.000 0.993 369 L CA -0.959 53.987 54.840 0.177 0.000 0.819 369 L CB 2.432 44.542 42.059 0.085 0.000 1.294 369 L HN 0.763 nan 8.230 nan 0.000 0.414 370 T N -2.504 112.146 114.554 0.161 0.000 2.766 370 T HA 0.104 4.457 4.350 0.005 0.000 0.295 370 T C 1.119 175.888 174.700 0.115 0.000 1.024 370 T CA -0.281 61.892 62.100 0.122 0.000 1.018 370 T CB 0.979 69.919 68.868 0.121 0.000 1.002 370 T HN 0.620 nan 8.240 nan 0.000 0.532 371 T N 0.826 115.438 114.554 0.097 0.000 2.746 371 T HA -0.144 4.208 4.350 0.005 0.000 0.267 371 T C 2.159 176.928 174.700 0.114 0.000 1.039 371 T CA 1.718 63.869 62.100 0.085 0.000 1.142 371 T CB -0.361 68.550 68.868 0.071 0.000 0.866 371 T HN 0.654 nan 8.240 nan 0.000 0.444 372 Q N 0.764 120.661 119.800 0.162 0.000 2.050 372 Q HA -0.148 4.195 4.340 0.005 0.000 0.202 372 Q C 2.605 178.781 176.000 0.294 0.000 0.980 372 Q CA 1.378 57.329 55.803 0.246 0.000 0.840 372 Q CB -0.234 28.736 28.738 0.387 0.000 0.898 372 Q HN 0.591 nan 8.270 nan 0.000 0.424 373 Q N 0.124 120.085 119.800 0.268 0.000 2.135 373 Q HA -0.175 4.168 4.340 0.005 0.000 0.204 373 Q C 2.096 178.216 176.000 0.200 0.000 0.981 373 Q CA 1.392 57.363 55.803 0.280 0.000 0.856 373 Q CB -0.223 28.692 28.738 0.295 0.000 0.902 373 Q HN 0.402 nan 8.270 nan 0.000 0.425 374 A N 0.628 123.523 122.820 0.125 0.000 1.902 374 A HA -0.178 4.145 4.320 0.005 0.000 0.217 374 A C 2.003 179.586 177.584 -0.002 0.000 1.181 374 A CA 1.192 53.251 52.037 0.037 0.000 0.623 374 A CB -0.569 18.438 19.000 0.011 0.000 0.818 374 A HN 0.327 nan 8.150 nan 0.000 0.443 375 I N -0.426 120.168 120.570 0.040 0.000 2.252 375 I HA -0.165 4.008 4.170 0.005 0.000 0.245 375 I C 2.696 178.837 176.117 0.041 0.000 1.102 375 I CA 1.070 62.375 61.300 0.008 0.000 1.385 375 I CB -0.609 37.443 38.000 0.086 0.000 1.064 375 I HN 0.386 nan 8.210 nan 0.000 0.414 376 G N 1.027 109.952 108.800 0.209 0.000 2.422 376 G HA2 -0.249 3.714 3.960 0.005 0.000 0.218 376 G HA3 -0.249 3.714 3.960 0.005 0.000 0.218 376 G C 1.650 176.655 174.900 0.175 0.000 1.146 376 G CA 0.576 45.871 45.100 0.325 0.000 0.769 376 G HN 0.247 nan 8.290 nan 0.000 0.547 377 L N 1.496 122.793 121.223 0.123 0.000 2.027 377 L HA 0.062 4.405 4.340 0.005 0.000 0.206 377 L C 2.868 179.708 176.870 -0.050 0.000 1.074 377 L CA 2.490 57.378 54.840 0.079 0.000 0.745 377 L CB -0.519 41.542 42.059 0.002 0.000 0.898 377 L HN 0.430 nan 8.230 nan 0.000 0.433 378 K N -2.322 117.955 120.400 -0.205 0.000 2.362 378 K HA -0.151 4.172 4.320 0.005 0.000 0.200 378 K C 0.701 176.991 176.600 -0.516 0.000 1.046 378 K CA 1.494 57.559 56.287 -0.370 0.000 0.952 378 K CB -0.399 31.804 32.500 -0.494 0.000 0.753 378 K HN 0.438 nan 8.250 nan 0.000 0.466 379 H N -0.681 118.163 119.070 -0.376 0.000 2.486 379 H HA 0.059 4.618 4.556 0.005 0.000 0.284 379 H C 0.507 175.519 175.328 -0.527 0.000 1.103 379 H CA -0.584 55.058 56.048 -0.676 0.000 1.089 379 H CB -0.137 28.728 29.762 -1.495 0.000 1.603 379 H HN 0.251 nan 8.280 nan 0.000 0.557 380 Y N 1.992 122.185 120.300 -0.179 0.000 2.002 380 Y HA -0.385 4.168 4.550 0.005 0.000 0.268 380 Y C 2.747 178.670 175.900 0.039 0.000 1.177 380 Y CA 2.431 60.523 58.100 -0.013 0.000 1.111 380 Y CB -0.203 38.265 38.460 0.014 0.000 0.952 380 Y HN 0.179 nan 8.280 nan 0.000 0.491 381 S N -0.402 115.408 115.700 0.183 0.000 2.356 381 S HA -0.211 4.262 4.470 0.005 0.000 0.223 381 S C 1.731 176.365 174.600 0.057 0.000 1.032 381 S CA 1.787 60.067 58.200 0.134 0.000 1.005 381 S CB -0.623 62.676 63.200 0.165 0.000 0.867 381 S HN 0.634 nan 8.310 nan 0.000 0.449 382 D N 0.462 120.888 120.400 0.044 0.000 2.123 382 D HA -0.054 4.589 4.640 0.005 0.000 0.196 382 D C 1.497 177.949 176.300 0.253 0.000 0.992 382 D CA 0.995 55.059 54.000 0.106 0.000 0.833 382 D CB -0.378 40.467 40.800 0.075 0.000 0.954 382 D HN 0.420 nan 8.370 nan 0.000 0.455 383 F N -0.107 119.835 119.950 -0.012 0.000 2.558 383 F HA 0.067 4.597 4.527 0.004 0.000 0.298 383 F C 2.024 177.784 175.800 -0.067 0.000 1.119 383 F CA -0.024 57.956 58.000 -0.034 0.000 1.451 383 F CB -0.666 38.330 39.000 -0.006 0.000 1.091 383 F HN -0.022 nan 8.300 nan 0.000 0.563 384 L N -0.056 121.200 121.223 0.054 0.000 2.341 384 L HA 0.061 4.403 4.340 0.005 0.000 0.214 384 L C 1.150 178.037 176.870 0.029 0.000 1.115 384 L CA 0.781 55.602 54.840 -0.033 0.000 0.820 384 L CB -0.462 41.494 42.059 -0.171 0.000 0.944 384 L HN -0.030 nan 8.230 nan 0.000 0.452 385 E N 0.707 120.942 120.200 0.059 0.000 2.366 385 E HA 0.114 4.467 4.350 0.005 0.000 0.266 385 E C -0.497 176.137 176.600 0.057 0.000 1.051 385 E CA -0.599 55.837 56.400 0.060 0.000 0.884 385 E CB 0.657 30.398 29.700 0.069 0.000 1.006 385 E HN 0.106 nan 8.360 nan 0.000 0.417 386 R N 4.168 124.698 120.500 0.049 0.000 2.265 386 R HA 0.254 4.597 4.340 0.005 0.000 0.319 386 R C 0.324 176.653 176.300 0.048 0.000 1.006 386 R CA -0.456 55.671 56.100 0.045 0.000 0.880 386 R CB 0.976 31.302 30.300 0.043 0.000 1.077 386 R HN 0.597 nan 8.270 nan 0.000 0.454 387 M N 1.892 121.521 119.600 0.048 0.000 2.247 387 M HA 0.448 4.930 4.480 0.005 0.000 0.326 387 M C -2.340 173.994 176.300 0.058 0.000 1.134 387 M CA -1.785 53.545 55.300 0.050 0.000 1.136 387 M CB 0.641 33.266 32.600 0.042 0.000 1.454 387 M HN 0.079 nan 8.290 nan 0.000 0.467 388 P HA 0.106 nan 4.420 nan 0.000 0.271 388 P C -0.169 177.186 177.300 0.091 0.000 1.218 388 P CA -0.252 62.886 63.100 0.063 0.000 0.780 388 P CB 0.437 32.169 31.700 0.053 0.000 0.901 389 R N 1.738 122.307 120.500 0.115 0.000 2.241 389 R HA -0.161 4.182 4.340 0.005 0.000 0.224 389 R C 0.866 177.297 176.300 0.218 0.000 1.101 389 R CA 1.522 57.751 56.100 0.214 0.000 0.995 389 R CB -0.644 29.769 30.300 0.189 0.000 0.870 389 R HN 0.280 nan 8.270 nan 0.000 0.463 390 E N 1.306 121.583 120.200 0.128 0.000 2.153 390 E HA -0.181 4.172 4.350 0.005 0.000 0.194 390 E C 1.727 178.370 176.600 0.072 0.000 0.988 390 E CA 1.518 57.978 56.400 0.100 0.000 0.811 390 E CB -0.042 29.697 29.700 0.064 0.000 0.746 390 E HN 0.589 nan 8.360 nan 0.000 0.466 391 E N -0.130 120.106 120.200 0.060 0.000 2.107 391 E HA -0.094 4.258 4.350 0.005 0.000 0.191 391 E C 1.954 178.561 176.600 0.010 0.000 0.982 391 E CA 0.758 57.180 56.400 0.036 0.000 0.809 391 E CB -0.053 29.669 29.700 0.037 0.000 0.756 391 E HN 0.244 nan 8.360 nan 0.000 0.459 392 A N 0.392 123.212 122.820 -0.001 0.000 1.940 392 A HA -0.185 4.137 4.320 0.005 0.000 0.219 392 A C 2.349 179.783 177.584 -0.249 0.000 1.176 392 A CA 2.030 53.992 52.037 -0.126 0.000 0.631 392 A CB -0.981 17.934 19.000 -0.141 0.000 0.814 392 A HN 0.309 nan 8.150 nan 0.000 0.446 393 T N 0.242 114.712 114.554 -0.140 0.000 2.684 393 T HA -0.164 4.189 4.350 0.005 0.000 0.267 393 T C 1.721 176.379 174.700 -0.070 0.000 1.036 393 T CA 1.757 63.801 62.100 -0.092 0.000 1.148 393 T CB -0.325 68.607 68.868 0.106 0.000 0.863 393 T HN 0.702 nan 8.240 nan 0.000 0.436 394 E N 0.509 120.689 120.200 -0.033 0.000 2.110 394 E HA -0.048 4.305 4.350 0.005 0.000 0.193 394 E C 2.183 178.750 176.600 -0.055 0.000 0.988 394 E CA 0.807 57.184 56.400 -0.037 0.000 0.804 394 E CB -0.280 29.413 29.700 -0.011 0.000 0.745 394 E HN 0.480 nan 8.360 nan 0.000 0.458 395 I N 1.285 121.845 120.570 -0.017 0.000 2.202 395 I HA -0.235 3.938 4.170 0.005 0.000 0.242 395 I C 2.765 178.869 176.117 -0.021 0.000 1.091 395 I CA 0.962 62.303 61.300 0.069 0.000 1.368 395 I CB -0.178 37.889 38.000 0.111 0.000 1.058 395 I HN 0.092 nan 8.210 nan 0.000 0.410 396 E N 1.138 121.281 120.200 -0.095 0.000 2.077 396 E HA -0.265 4.088 4.350 0.005 0.000 0.193 396 E C 2.071 178.618 176.600 -0.089 0.000 0.989 396 E CA 1.649 57.988 56.400 -0.102 0.000 0.800 396 E CB -0.108 29.488 29.700 -0.174 0.000 0.746 396 E HN 0.551 nan 8.360 nan 0.000 0.452 397 Q N -0.477 119.266 119.800 -0.096 0.000 2.170 397 Q HA -0.093 4.249 4.340 0.005 0.000 0.203 397 Q C 2.147 178.055 176.000 -0.154 0.000 0.976 397 Q CA 1.769 57.514 55.803 -0.097 0.000 0.858 397 Q CB -0.053 28.638 28.738 -0.079 0.000 0.907 397 Q HN 0.270 nan 8.270 nan 0.000 0.433 398 T N 0.344 114.757 114.554 -0.235 0.000 2.737 398 T HA -0.096 4.256 4.350 0.005 0.000 0.265 398 T C 2.039 176.531 174.700 -0.347 0.000 1.038 398 T CA 1.201 63.054 62.100 -0.412 0.000 1.144 398 T CB -0.170 68.186 68.868 -0.853 0.000 0.866 398 T HN 0.048 nan 8.240 nan 0.000 0.434 399 V N 1.585 121.362 119.914 -0.227 0.000 2.295 399 V HA -0.202 3.921 4.120 0.005 0.000 0.246 399 V C 2.649 178.696 176.094 -0.079 0.000 1.049 399 V CA 1.828 64.067 62.300 -0.103 0.000 1.024 399 V CB -0.708 31.113 31.823 -0.004 0.000 0.648 399 V HN 0.487 nan 8.190 nan 0.000 0.447 400 Q N 0.335 120.092 119.800 -0.073 0.000 2.084 400 Q HA -0.285 4.057 4.340 0.005 0.000 0.202 400 Q C 2.372 178.326 176.000 -0.076 0.000 0.978 400 Q CA 2.180 57.953 55.803 -0.050 0.000 0.844 400 Q CB -0.154 28.561 28.738 -0.039 0.000 0.898 400 Q HN 0.650 nan 8.270 nan 0.000 0.426 401 K N -0.299 120.032 120.400 -0.114 0.000 2.026 401 K HA -0.159 4.163 4.320 0.005 0.000 0.208 401 K C 1.948 178.450 176.600 -0.164 0.000 1.048 401 K CA 1.267 57.474 56.287 -0.133 0.000 0.929 401 K CB -0.263 32.146 32.500 -0.152 0.000 0.713 401 K HN 0.258 nan 8.250 nan 0.000 0.439 402 A N 0.966 123.684 122.820 -0.171 0.000 1.933 402 A HA -0.082 4.240 4.320 0.005 0.000 0.218 402 A C 2.306 179.778 177.584 -0.186 0.000 1.175 402 A CA 1.831 53.748 52.037 -0.200 0.000 0.628 402 A CB -0.738 18.187 19.000 -0.125 0.000 0.814 402 A HN 0.514 nan 8.150 nan 0.000 0.444 403 A N -0.897 121.901 122.820 -0.036 0.000 1.855 403 A HA -0.184 4.138 4.320 0.005 0.000 0.215 403 A C 2.088 179.701 177.584 0.050 0.000 1.191 403 A CA 1.632 53.729 52.037 0.099 0.000 0.613 403 A CB -0.606 18.444 19.000 0.084 0.000 0.829 403 A HN 0.574 nan 8.150 nan 0.000 0.442 404 Q N -0.757 119.025 119.800 -0.029 0.000 2.364 404 Q HA -0.018 4.325 4.340 0.005 0.000 0.209 404 Q C 2.075 178.023 176.000 -0.087 0.000 0.977 404 Q CA 0.892 56.675 55.803 -0.034 0.000 0.885 404 Q CB -0.308 28.402 28.738 -0.046 0.000 0.941 404 Q HN 0.704 nan 8.270 nan 0.000 0.464 405 A N -0.593 122.094 122.820 -0.223 0.000 2.066 405 A HA -0.093 4.230 4.320 0.005 0.000 0.218 405 A C 1.440 178.842 177.584 -0.302 0.000 1.157 405 A CA 0.799 52.646 52.037 -0.317 0.000 0.670 405 A CB -0.357 18.348 19.000 -0.492 0.000 0.804 405 A HN 0.376 nan 8.150 nan 0.000 0.453 406 F N -0.909 119.034 119.950 -0.012 0.000 2.317 406 F HA 0.159 4.688 4.527 0.005 0.000 0.293 406 F C 1.000 176.805 175.800 0.008 0.000 1.085 406 F CA 0.545 58.541 58.000 -0.006 0.000 1.390 406 F CB 0.413 39.409 39.000 -0.006 0.000 1.077 406 F HN 0.200 nan 8.300 nan 0.000 0.517 407 N N -0.413 118.400 118.700 0.187 0.000 2.655 407 N HA -0.000 4.743 4.740 0.005 0.000 0.277 407 N C 0.313 175.886 175.510 0.105 0.000 1.177 407 N CA 0.285 53.423 53.050 0.147 0.000 0.882 407 N CB 1.464 40.065 38.487 0.189 0.000 1.481 407 N HN -0.000 nan 8.380 nan 0.000 0.547 408 S N 1.079 116.814 115.700 0.058 0.000 2.500 408 S HA -0.044 4.429 4.470 0.005 0.000 0.239 408 S C 1.574 176.165 174.600 -0.015 0.000 0.989 408 S CA 1.196 59.403 58.200 0.012 0.000 0.951 408 S CB -0.140 63.060 63.200 -0.001 0.000 0.759 408 S HN 0.558 nan 8.310 nan 0.000 0.523 409 G N 0.766 109.570 108.800 0.007 0.000 2.777 409 G HA2 0.310 4.273 3.960 0.005 0.000 0.211 409 G HA3 0.310 4.273 3.960 0.005 0.000 0.211 409 G C 0.407 175.017 174.900 -0.484 0.000 1.149 409 G CA -0.468 44.503 45.100 -0.215 0.000 0.785 409 G HN 0.481 nan 8.290 nan 0.000 0.536 410 L N 0.598 121.715 121.223 -0.177 0.000 2.506 410 L HA 0.204 4.547 4.340 0.005 0.000 0.281 410 L C -0.075 176.707 176.870 -0.146 0.000 1.228 410 L CA -0.476 54.291 54.840 -0.122 0.000 0.850 410 L CB 0.830 42.922 42.059 0.056 0.000 1.110 410 L HN 0.034 nan 8.230 nan 0.000 0.496 411 L N 3.227 124.357 121.223 -0.155 0.000 2.305 411 L HA 0.438 4.781 4.340 0.005 0.000 0.284 411 L C -0.835 176.014 176.870 -0.036 0.000 1.013 411 L CA 0.105 54.877 54.840 -0.114 0.000 0.819 411 L CB 1.148 43.091 42.059 -0.193 0.000 1.227 411 L HN 0.603 nan 8.230 nan 0.000 0.417 412 C N 4.250 123.568 119.300 0.030 0.000 2.379 412 C HA 0.866 5.329 4.460 0.005 0.000 0.323 412 C C -0.484 174.579 174.990 0.122 0.000 1.262 412 C CA -0.963 58.099 59.018 0.073 0.000 1.581 412 C CB 1.277 29.043 27.740 0.042 0.000 2.221 412 C HN 0.580 nan 8.230 nan 0.000 0.497 413 V N 2.295 122.310 119.914 0.169 0.000 2.668 413 V HA 0.697 4.819 4.120 0.005 0.000 0.304 413 V C 0.134 176.319 176.094 0.150 0.000 1.071 413 V CA -0.483 61.930 62.300 0.188 0.000 0.894 413 V CB 1.617 33.603 31.823 0.272 0.000 1.008 413 V HN 1.071 nan 8.190 nan 0.000 0.425 414 A N 2.989 125.886 122.820 0.128 0.000 2.366 414 A HA 0.620 4.943 4.320 0.005 0.000 0.272 414 A C 0.338 178.047 177.584 0.208 0.000 1.135 414 A CA -0.076 52.007 52.037 0.078 0.000 0.804 414 A CB 0.240 19.136 19.000 -0.173 0.000 1.064 414 A HN 0.958 nan 8.150 nan 0.000 0.499 415 C N 1.308 120.707 119.300 0.166 0.000 2.451 415 C HA 0.890 5.353 4.460 0.005 0.000 0.102 415 C C 1.848 176.944 174.990 0.176 0.000 2.708 415 C CA 0.511 59.640 59.018 0.184 0.000 1.944 415 C CB -0.698 27.163 27.740 0.201 0.000 2.859 415 C HN 1.727 nan 8.230 nan 0.000 0.331 416 G N 1.024 109.908 108.800 0.141 0.000 2.578 416 G HA2 -0.312 3.650 3.960 0.005 0.000 0.284 416 G HA3 -0.312 3.650 3.960 0.005 0.000 0.284 416 G C 1.025 175.973 174.900 0.079 0.000 1.283 416 G CA 1.273 46.431 45.100 0.097 0.000 0.944 416 G HN 1.528 nan 8.290 nan 0.000 0.558 417 S N -1.422 114.316 115.700 0.063 0.000 2.419 417 S HA -0.166 4.307 4.470 0.005 0.000 0.233 417 S C 1.982 176.625 174.600 0.072 0.000 1.016 417 S CA 2.135 60.360 58.200 0.042 0.000 0.974 417 S CB -0.398 62.821 63.200 0.031 0.000 0.786 417 S HN 1.167 nan 8.310 nan 0.000 0.492 418 Y N 2.713 123.017 120.300 0.006 0.000 2.097 418 Y HA -0.103 4.450 4.550 0.004 0.000 0.282 418 Y C 2.743 178.650 175.900 0.012 0.000 1.152 418 Y CA 2.001 60.108 58.100 0.013 0.000 1.136 418 Y CB -0.464 38.009 38.460 0.022 0.000 0.975 418 Y HN 0.206 nan 8.280 nan 0.000 0.498 419 R N 0.381 120.941 120.500 0.099 0.000 2.148 419 R HA -0.063 4.279 4.340 0.005 0.000 0.227 419 R C 1.869 178.124 176.300 -0.074 0.000 1.103 419 R CA 1.025 57.125 56.100 0.000 0.000 0.983 419 R CB -0.124 30.237 30.300 0.103 0.000 0.874 419 R HN 0.306 nan 8.270 nan 0.000 0.451 420 R N -0.471 119.992 120.500 -0.060 0.000 2.328 420 R HA 0.059 4.402 4.340 0.005 0.000 0.200 420 R C 0.623 176.864 176.300 -0.097 0.000 0.983 420 R CA 0.664 56.714 56.100 -0.083 0.000 1.062 420 R CB 0.352 30.607 30.300 -0.074 0.000 0.956 420 R HN 0.480 nan 8.270 nan 0.000 0.479 421 G N 1.869 110.581 108.800 -0.147 0.000 2.147 421 G HA2 -0.247 3.716 3.960 0.005 0.000 0.244 421 G HA3 -0.247 3.716 3.960 0.005 0.000 0.244 421 G C -0.170 174.668 174.900 -0.104 0.000 1.005 421 G CA -0.084 44.922 45.100 -0.157 0.000 0.713 421 G HN 0.095 nan 8.290 nan 0.000 0.515 422 K N 0.037 120.393 120.400 -0.073 0.000 2.237 422 K HA 0.622 4.945 4.320 0.005 0.000 0.270 422 K C 1.570 178.163 176.600 -0.012 0.000 1.015 422 K CA 0.158 56.430 56.287 -0.025 0.000 0.949 422 K CB 0.978 33.480 32.500 0.003 0.000 0.976 422 K HN 0.428 nan 8.250 nan 0.000 0.472 423 A N 1.901 124.723 122.820 0.004 0.000 2.019 423 A HA -0.087 4.235 4.320 0.005 0.000 0.219 423 A C 0.926 178.535 177.584 0.042 0.000 1.164 423 A CA 1.781 53.828 52.037 0.017 0.000 0.644 423 A CB -0.350 18.661 19.000 0.018 0.000 0.805 423 A HN 0.791 nan 8.150 nan 0.000 0.449 424 T N -4.587 109.995 114.554 0.047 0.000 2.896 424 T HA 0.584 4.937 4.350 0.005 0.000 0.297 424 T C -0.855 173.885 174.700 0.066 0.000 1.108 424 T CA -0.772 61.364 62.100 0.060 0.000 1.004 424 T CB 1.575 70.472 68.868 0.048 0.000 1.159 424 T HN 0.290 nan 8.240 nan 0.000 0.499 425 C N 0.847 120.191 119.300 0.073 0.000 2.626 425 C HA 0.812 5.275 4.460 0.005 0.000 0.310 425 C C 1.808 176.822 174.990 0.041 0.000 1.191 425 C CA -0.456 58.603 59.018 0.069 0.000 1.517 425 C CB 1.233 29.036 27.740 0.106 0.000 2.102 425 C HN 1.213 nan 8.230 nan 0.000 0.479 426 G N 0.515 109.330 108.800 0.026 0.000 2.623 426 G HA2 0.305 4.267 3.960 0.005 0.000 0.214 426 G HA3 0.305 4.267 3.960 0.005 0.000 0.214 426 G C 0.013 174.897 174.900 -0.027 0.000 1.138 426 G CA 1.134 46.238 45.100 0.008 0.000 0.794 426 G HN 0.929 nan 8.290 nan 0.000 0.535 427 D N -2.228 118.159 120.400 -0.022 0.000 2.792 427 D HA 0.402 5.045 4.640 0.005 0.000 0.335 427 D C -1.314 174.967 176.300 -0.031 0.000 1.353 427 D CA -0.689 53.275 54.000 -0.060 0.000 0.839 427 D CB 1.152 41.903 40.800 -0.081 0.000 1.396 427 D HN -0.006 nan 8.370 nan 0.000 0.479 428 V N 0.026 119.909 119.914 -0.051 0.000 2.638 428 V HA 0.532 4.654 4.120 0.005 0.000 0.306 428 V C -1.369 174.708 176.094 -0.029 0.000 1.052 428 V CA -0.766 61.506 62.300 -0.047 0.000 0.885 428 V CB 1.853 33.631 31.823 -0.075 0.000 0.999 428 V HN 0.571 nan 8.190 nan 0.000 0.424 429 D N 3.485 123.879 120.400 -0.009 0.000 2.471 429 D HA 0.406 5.049 4.640 0.005 0.000 0.245 429 D C -0.699 175.595 176.300 -0.010 0.000 1.116 429 D CA -0.189 53.802 54.000 -0.014 0.000 0.853 429 D CB 2.495 43.300 40.800 0.009 0.000 1.123 429 D HN 0.248 nan 8.370 nan 0.000 0.540 430 V N 3.062 122.971 119.914 -0.008 0.000 2.350 430 V HA 0.202 4.324 4.120 0.005 0.000 0.276 430 V C 0.073 176.182 176.094 0.025 0.000 1.028 430 V CA -0.778 61.533 62.300 0.019 0.000 0.860 430 V CB 1.383 33.222 31.823 0.028 0.000 0.990 430 V HN 0.349 nan 8.190 nan 0.000 0.453 431 L N 7.669 128.935 121.223 0.073 0.000 2.275 431 L HA 0.636 4.979 4.340 0.005 0.000 0.288 431 L C -0.462 176.517 176.870 0.181 0.000 1.046 431 L CA 0.431 55.345 54.840 0.122 0.000 0.805 431 L CB 0.801 42.994 42.059 0.223 0.000 1.193 431 L HN 0.516 nan 8.230 nan 0.000 0.426 432 I N 4.543 125.204 120.570 0.152 0.000 2.509 432 I HA 0.596 4.769 4.170 0.005 0.000 0.293 432 I C -0.014 176.150 176.117 0.079 0.000 1.020 432 I CA -0.346 61.021 61.300 0.112 0.000 1.088 432 I CB 2.159 40.233 38.000 0.124 0.000 1.267 432 I HN 0.648 nan 8.210 nan 0.000 0.430 433 T N 2.903 117.436 114.554 -0.035 0.000 2.711 433 T HA 0.387 4.739 4.350 0.005 0.000 0.302 433 T C -1.946 172.733 174.700 -0.035 0.000 1.373 433 T CA -0.455 61.603 62.100 -0.069 0.000 1.000 433 T CB 1.595 70.284 68.868 -0.298 0.000 1.483 433 T HN 0.612 nan 8.240 nan 0.000 0.499 434 H N 0.847 119.862 119.070 -0.092 0.000 2.759 434 H HA 0.387 4.945 4.556 0.005 0.000 0.354 434 H C -2.360 172.740 175.328 -0.379 0.000 1.074 434 H CA -1.805 54.157 56.048 -0.143 0.000 1.226 434 H CB 2.619 32.371 29.762 -0.017 0.000 1.648 434 H HN 0.297 nan 8.280 nan 0.000 0.529 435 P HA -0.133 nan 4.420 nan 0.000 0.219 435 P C 0.836 177.801 177.300 -0.559 0.000 1.146 435 P CA 1.314 63.700 63.100 -1.190 0.000 0.808 435 P CB 0.259 31.534 31.700 -0.708 0.000 0.779 436 D N -1.327 119.093 120.400 0.033 0.000 2.378 436 D HA 0.003 4.645 4.640 0.005 0.000 0.227 436 D C 1.528 177.833 176.300 0.008 0.000 1.012 436 D CA 0.909 54.912 54.000 0.006 0.000 0.905 436 D CB -1.180 39.621 40.800 0.000 0.000 0.895 436 D HN 0.229 nan 8.370 nan 0.000 0.532 437 G N -0.682 108.140 108.800 0.037 0.000 2.184 437 G HA2 -0.367 3.595 3.960 0.005 0.000 0.264 437 G HA3 -0.367 3.595 3.960 0.005 0.000 0.264 437 G C 1.260 176.283 174.900 0.205 0.000 0.975 437 G CA 1.047 46.231 45.100 0.140 0.000 0.642 437 G HN 0.886 nan 8.290 nan 0.000 0.536 438 R N -0.970 119.622 120.500 0.153 0.000 2.635 438 R HA 0.634 4.976 4.340 0.005 0.000 0.241 438 R C 2.164 178.441 176.300 -0.039 0.000 0.941 438 R CA 1.542 57.707 56.100 0.109 0.000 1.014 438 R CB -0.633 29.672 30.300 0.007 0.000 1.517 438 R HN 0.662 nan 8.270 nan 0.000 0.594 439 S N 1.392 117.004 115.700 -0.148 0.000 2.595 439 S HA -0.085 4.388 4.470 0.005 0.000 0.235 439 S C 1.640 176.185 174.600 -0.090 0.000 0.974 439 S CA 0.786 58.820 58.200 -0.277 0.000 0.942 439 S CB -0.467 62.274 63.200 -0.764 0.000 0.766 439 S HN 0.856 nan 8.310 nan 0.000 0.536 440 H N 0.927 119.987 119.070 -0.016 0.000 2.529 440 H HA 0.182 4.741 4.556 0.005 0.000 0.277 440 H C 0.514 175.865 175.328 0.038 0.000 0.999 440 H CA 0.129 56.212 56.048 0.058 0.000 1.256 440 H CB -0.307 29.508 29.762 0.090 0.000 1.402 440 H HN 0.243 nan 8.280 nan 0.000 0.566 441 R N 0.658 120.767 120.500 -0.650 0.000 2.537 441 R HA 0.229 4.571 4.340 0.005 0.000 0.280 441 R C 0.894 177.081 176.300 -0.188 0.000 1.058 441 R CA 0.693 56.535 56.100 -0.431 0.000 1.057 441 R CB 0.342 30.389 30.300 -0.422 0.000 0.973 441 R HN 0.550 nan 8.270 nan 0.000 0.438 442 G N 2.394 111.126 108.800 -0.114 0.000 2.160 442 G HA2 -0.220 3.743 3.960 0.005 0.000 0.251 442 G HA3 -0.220 3.743 3.960 0.005 0.000 0.251 442 G C 0.456 175.286 174.900 -0.117 0.000 1.008 442 G CA -0.094 44.949 45.100 -0.095 0.000 0.724 442 G HN 0.511 nan 8.290 nan 0.000 0.514 443 I N -1.297 119.239 120.570 -0.056 0.000 3.136 443 I HA 0.221 4.394 4.170 0.005 0.000 0.262 443 I C 2.267 178.365 176.117 -0.031 0.000 1.132 443 I CA 0.524 61.779 61.300 -0.075 0.000 1.450 443 I CB -1.322 36.709 38.000 0.053 0.000 1.315 443 I HN 0.170 nan 8.210 nan 0.000 0.460 444 F N 2.455 122.368 119.950 -0.061 0.000 2.039 444 F HA -0.374 4.156 4.527 0.004 0.000 0.296 444 F C 2.790 178.547 175.800 -0.072 0.000 1.119 444 F CA 2.563 60.542 58.000 -0.035 0.000 1.211 444 F CB -0.389 38.613 39.000 0.004 0.000 0.956 444 F HN -0.022 nan 8.300 nan 0.000 0.496 445 S N 0.550 116.285 115.700 0.060 0.000 2.359 445 S HA -0.253 4.219 4.470 0.005 0.000 0.224 445 S C 1.884 176.369 174.600 -0.191 0.000 1.035 445 S CA 1.729 59.884 58.200 -0.076 0.000 1.018 445 S CB -0.542 62.675 63.200 0.029 0.000 0.876 445 S HN 0.548 nan 8.310 nan 0.000 0.448 446 R N 0.877 121.225 120.500 -0.254 0.000 2.189 446 R HA 0.108 4.451 4.340 0.005 0.000 0.218 446 R C 2.183 178.338 176.300 -0.241 0.000 1.074 446 R CA 0.736 56.632 56.100 -0.339 0.000 0.991 446 R CB -0.593 29.325 30.300 -0.637 0.000 0.883 446 R HN 0.336 nan 8.270 nan 0.000 0.457 447 L N 1.568 122.668 121.223 -0.205 0.000 2.027 447 L HA -0.041 4.301 4.340 0.005 0.000 0.206 447 L C 2.085 178.896 176.870 -0.099 0.000 1.074 447 L CA 1.538 56.403 54.840 0.043 0.000 0.745 447 L CB -0.364 41.685 42.059 -0.017 0.000 0.898 447 L HN 0.173 nan 8.230 nan 0.000 0.433 448 L N -0.331 120.706 121.223 -0.310 0.000 2.042 448 L HA -0.234 4.109 4.340 0.005 0.000 0.210 448 L C 2.328 179.079 176.870 -0.199 0.000 1.076 448 L CA 1.775 56.382 54.840 -0.388 0.000 0.749 448 L CB -0.891 40.819 42.059 -0.583 0.000 0.893 448 L HN 0.435 nan 8.230 nan 0.000 0.432 449 D N -0.583 119.740 120.400 -0.130 0.000 2.097 449 D HA -0.228 4.415 4.640 0.005 0.000 0.195 449 D C 2.343 178.645 176.300 0.002 0.000 0.989 449 D CA 1.499 55.468 54.000 -0.053 0.000 0.827 449 D CB 0.104 40.881 40.800 -0.039 0.000 0.966 449 D HN 0.114 nan 8.370 nan 0.000 0.456 450 S N -1.002 114.735 115.700 0.063 0.000 2.356 450 S HA -0.106 4.366 4.470 0.005 0.000 0.223 450 S C 2.086 176.704 174.600 0.030 0.000 1.032 450 S CA 1.012 59.266 58.200 0.090 0.000 1.005 450 S CB -0.465 62.852 63.200 0.196 0.000 0.867 450 S HN 0.365 nan 8.310 nan 0.000 0.449 451 L N 0.646 121.879 121.223 0.015 0.000 2.141 451 L HA -0.005 4.338 4.340 0.005 0.000 0.209 451 L C 2.908 179.817 176.870 0.064 0.000 1.094 451 L CA 1.318 56.189 54.840 0.053 0.000 0.763 451 L CB -0.419 41.684 42.059 0.073 0.000 0.908 451 L HN 0.315 nan 8.230 nan 0.000 0.437 452 R N -0.045 120.456 120.500 0.002 0.000 2.073 452 R HA -0.147 4.195 4.340 0.005 0.000 0.229 452 R C 2.319 178.632 176.300 0.022 0.000 1.120 452 R CA 1.234 57.336 56.100 0.004 0.000 0.967 452 R CB -0.005 30.280 30.300 -0.025 0.000 0.862 452 R HN 0.398 nan 8.270 nan 0.000 0.436 453 Q N 0.015 119.826 119.800 0.018 0.000 2.167 453 Q HA -0.196 4.147 4.340 0.005 0.000 0.202 453 Q C 1.585 177.599 176.000 0.022 0.000 0.970 453 Q CA 1.683 57.498 55.803 0.019 0.000 0.855 453 Q CB 0.040 28.788 28.738 0.018 0.000 0.911 453 Q HN 0.495 nan 8.270 nan 0.000 0.438 454 E N -0.334 119.883 120.200 0.028 0.000 2.502 454 E HA -0.018 4.335 4.350 0.005 0.000 0.194 454 E C 0.813 177.447 176.600 0.058 0.000 1.062 454 E CA 0.576 56.992 56.400 0.027 0.000 0.867 454 E CB 0.040 29.742 29.700 0.002 0.000 0.888 454 E HN 0.345 nan 8.360 nan 0.000 0.510 455 G N 0.826 109.666 108.800 0.068 0.000 2.162 455 G HA2 -0.363 3.600 3.960 0.005 0.000 0.260 455 G HA3 -0.363 3.600 3.960 0.005 0.000 0.260 455 G C 0.333 175.301 174.900 0.112 0.000 0.976 455 G CA 0.353 45.496 45.100 0.071 0.000 0.655 455 G HN 0.449 nan 8.290 nan 0.000 0.533 456 F N 0.710 120.638 119.950 -0.035 0.000 2.128 456 F HA 0.383 4.913 4.527 0.005 0.000 0.295 456 F C 1.461 177.244 175.800 -0.028 0.000 1.100 456 F CA 0.680 58.653 58.000 -0.044 0.000 1.260 456 F CB -0.008 38.958 39.000 -0.057 0.000 1.009 456 F HN 0.129 nan 8.300 nan 0.000 0.476 457 L N 1.210 122.387 121.223 -0.077 0.000 2.319 457 L HA 0.191 4.533 4.340 0.005 0.000 0.280 457 L C 1.328 178.173 176.870 -0.041 0.000 1.099 457 L CA 0.293 55.052 54.840 -0.134 0.000 0.828 457 L CB 1.183 43.205 42.059 -0.061 0.000 1.150 457 L HN 0.187 nan 8.230 nan 0.000 0.442 458 T N -2.476 112.067 114.554 -0.019 0.000 2.969 458 T HA 0.234 4.587 4.350 0.005 0.000 0.250 458 T C 0.137 174.893 174.700 0.094 0.000 1.021 458 T CA -0.097 62.042 62.100 0.065 0.000 1.003 458 T CB 0.270 69.232 68.868 0.157 0.000 1.040 458 T HN 0.571 nan 8.240 nan 0.000 0.492 459 D N 0.459 120.911 120.400 0.088 0.000 2.717 459 D HA 0.529 5.172 4.640 0.005 0.000 0.223 459 D C -1.990 174.347 176.300 0.063 0.000 1.240 459 D CA -0.635 53.416 54.000 0.084 0.000 0.801 459 D CB 1.685 42.553 40.800 0.113 0.000 1.556 459 D HN -0.027 nan 8.370 nan 0.000 0.462 460 D N 1.089 121.517 120.400 0.046 0.000 2.278 460 D HA 0.352 4.995 4.640 0.005 0.000 0.245 460 D C 0.502 176.742 176.300 -0.100 0.000 1.052 460 D CA -0.474 53.518 54.000 -0.013 0.000 0.834 460 D CB 2.154 43.021 40.800 0.113 0.000 1.194 460 D HN 0.257 nan 8.370 nan 0.000 0.481 461 L N 0.767 121.836 121.223 -0.257 0.000 2.253 461 L HA 0.206 4.549 4.340 0.005 0.000 0.205 461 L C 0.209 177.029 176.870 -0.083 0.000 1.078 461 L CA 0.555 55.267 54.840 -0.214 0.000 0.805 461 L CB 0.428 42.158 42.059 -0.548 0.000 0.963 461 L HN 0.135 nan 8.230 nan 0.000 0.459 462 V N -0.327 119.500 119.914 -0.146 0.000 2.614 462 V HA 0.055 4.177 4.120 0.005 0.000 0.281 462 V C 0.775 176.858 176.094 -0.019 0.000 1.031 462 V CA -0.093 62.193 62.300 -0.023 0.000 0.899 462 V CB 1.616 33.457 31.823 0.030 0.000 1.037 462 V HN 0.252 nan 8.190 nan 0.000 0.456 463 S N 2.616 118.377 115.700 0.102 0.000 2.399 463 S HA -0.054 4.418 4.470 0.005 0.000 0.231 463 S C 0.611 175.452 174.600 0.400 0.000 1.022 463 S CA 0.978 59.341 58.200 0.272 0.000 0.983 463 S CB 0.147 63.473 63.200 0.210 0.000 0.803 463 S HN 0.797 nan 8.310 nan 0.000 0.480 464 Q N -0.059 119.915 119.800 0.289 0.000 2.313 464 Q HA 0.337 4.680 4.340 0.005 0.000 0.260 464 Q C -2.112 173.975 176.000 0.145 0.000 0.972 464 Q CA -0.319 55.673 55.803 0.315 0.000 0.886 464 Q CB 1.645 30.574 28.738 0.318 0.000 1.373 464 Q HN 0.474 nan 8.270 nan 0.000 0.416 465 E N 3.536 123.787 120.200 0.085 0.000 2.199 465 E HA 0.318 4.671 4.350 0.005 0.000 0.265 465 E C -1.340 175.244 176.600 -0.027 0.000 0.882 465 E CA -0.359 56.067 56.400 0.043 0.000 0.759 465 E CB 1.557 31.301 29.700 0.072 0.000 1.148 465 E HN 0.556 nan 8.360 nan 0.000 0.412 466 E N 3.245 123.438 120.200 -0.012 0.000 2.092 466 E HA 0.198 4.551 4.350 0.005 0.000 0.271 466 E C -1.009 175.604 176.600 0.021 0.000 0.919 466 E CA -0.610 55.775 56.400 -0.026 0.000 0.760 466 E CB 0.949 30.632 29.700 -0.028 0.000 1.106 466 E HN 0.268 nan 8.360 nan 0.000 0.408 467 N N 3.366 122.098 118.700 0.054 0.000 2.706 467 N HA 0.279 5.022 4.740 0.005 0.000 0.240 467 N C 0.241 175.861 175.510 0.183 0.000 1.039 467 N CA 0.597 53.722 53.050 0.125 0.000 0.888 467 N CB 0.706 39.280 38.487 0.145 0.000 1.128 467 N HN 0.665 nan 8.380 nan 0.000 0.512 468 G N 2.651 111.481 108.800 0.050 0.000 2.583 468 G HA2 -0.343 3.619 3.960 0.005 0.000 0.292 468 G HA3 -0.343 3.619 3.960 0.005 0.000 0.292 468 G C 0.406 175.326 174.900 0.033 0.000 1.203 468 G CA 0.325 45.402 45.100 -0.038 0.000 0.987 468 G HN 0.579 nan 8.290 nan 0.000 0.554 469 Q N 1.013 120.852 119.800 0.064 0.000 2.365 469 Q HA 0.136 4.478 4.340 0.005 0.000 0.203 469 Q C 0.799 176.874 176.000 0.125 0.000 0.929 469 Q CA 0.269 56.130 55.803 0.097 0.000 0.948 469 Q CB 0.195 29.004 28.738 0.118 0.000 1.043 469 Q HN 0.597 nan 8.270 nan 0.000 0.505 470 Q N 0.863 120.750 119.800 0.144 0.000 2.241 470 Q HA 0.275 4.618 4.340 0.005 0.000 0.254 470 Q C -0.700 175.284 176.000 -0.027 0.000 0.917 470 Q CA -0.044 55.816 55.803 0.096 0.000 0.919 470 Q CB 1.274 30.090 28.738 0.131 0.000 1.237 470 Q HN 0.111 nan 8.270 nan 0.000 0.434 471 Q N 1.817 121.524 119.800 -0.155 0.000 2.331 471 Q HA 0.427 4.770 4.340 0.005 0.000 0.267 471 Q C -1.103 174.642 176.000 -0.425 0.000 1.006 471 Q CA -0.473 55.023 55.803 -0.511 0.000 0.818 471 Q CB 2.395 30.518 28.738 -1.025 0.000 1.276 471 Q HN 0.316 nan 8.270 nan 0.000 0.450 472 K N 2.261 122.519 120.400 -0.236 0.000 2.316 472 K HA 0.407 4.730 4.320 0.005 0.000 0.251 472 K C -1.956 174.877 176.600 0.389 0.000 0.934 472 K CA -0.685 55.668 56.287 0.110 0.000 0.802 472 K CB 1.379 33.932 32.500 0.088 0.000 1.171 472 K HN 0.596 nan 8.250 nan 0.000 0.426 473 Y N 4.732 125.259 120.300 0.378 0.000 2.393 473 Y HA 0.494 5.047 4.550 0.005 0.000 0.341 473 Y C -1.700 174.260 175.900 0.100 0.000 0.988 473 Y CA -0.897 57.369 58.100 0.277 0.000 1.078 473 Y CB 1.179 39.726 38.460 0.145 0.000 1.203 473 Y HN 0.424 nan 8.280 nan 0.000 0.453 474 L N 7.045 127.876 121.223 -0.654 0.000 2.372 474 L HA 0.790 5.133 4.340 0.005 0.000 0.274 474 L C 0.001 176.232 176.870 -1.065 0.000 0.988 474 L CA -0.508 53.972 54.840 -0.600 0.000 0.833 474 L CB 1.379 43.287 42.059 -0.252 0.000 1.236 474 L HN 0.946 nan 8.230 nan 0.000 0.410 475 G N 2.454 110.723 108.800 -0.884 0.000 2.753 475 G HA2 0.672 4.635 3.960 0.005 0.000 0.303 475 G HA3 0.672 4.635 3.960 0.005 0.000 0.303 475 G C -1.705 173.017 174.900 -0.296 0.000 1.242 475 G CA -0.361 44.381 45.100 -0.597 0.000 0.810 475 G HN 0.184 nan 8.290 nan 0.000 0.515 476 V N 0.008 119.858 119.914 -0.107 0.000 2.709 476 V HA 0.611 4.733 4.120 0.005 0.000 0.308 476 V C 0.087 176.096 176.094 -0.142 0.000 1.062 476 V CA -0.634 61.611 62.300 -0.092 0.000 0.901 476 V CB 0.868 32.711 31.823 0.033 0.000 1.003 476 V HN 1.370 nan 8.190 nan 0.000 0.425 477 C N 3.720 122.856 119.300 -0.273 0.000 3.044 477 C HA 0.997 5.460 4.460 0.005 0.000 0.315 477 C C -0.618 174.079 174.990 -0.488 0.000 1.320 477 C CA -0.906 57.751 59.018 -0.602 0.000 1.582 477 C CB 2.059 29.114 27.740 -1.141 0.000 2.039 477 C HN 1.083 nan 8.230 nan 0.000 0.466 478 R N 1.511 121.671 120.500 -0.566 0.000 2.508 478 R HA 0.585 4.928 4.340 0.005 0.000 0.283 478 R C -1.568 174.703 176.300 -0.049 0.000 1.120 478 R CA -0.577 55.330 56.100 -0.321 0.000 0.958 478 R CB 1.067 31.073 30.300 -0.490 0.000 1.215 478 R HN 0.947 nan 8.270 nan 0.000 0.427 479 L N 4.984 126.263 121.223 0.093 0.000 2.467 479 L HA 0.340 4.683 4.340 0.005 0.000 0.270 479 L C -1.827 175.094 176.870 0.084 0.000 1.205 479 L CA -1.715 53.250 54.840 0.207 0.000 0.828 479 L CB 0.429 42.566 42.059 0.130 0.000 1.101 479 L HN 0.477 nan 8.230 nan 0.000 0.479 480 P HA 0.299 nan 4.420 nan 0.000 0.270 480 P C -0.288 177.018 177.300 0.011 0.000 1.223 480 P CA 0.118 63.236 63.100 0.030 0.000 0.785 480 P CB 0.775 32.485 31.700 0.015 0.000 0.923 481 G N 1.100 109.902 108.800 0.003 0.000 2.576 481 G HA2 0.057 4.019 3.960 0.005 0.000 0.686 481 G HA3 0.057 4.019 3.960 0.005 0.000 0.686 481 G C -3.138 171.762 174.900 -0.002 0.000 1.242 481 G CA -1.010 44.090 45.100 0.001 0.000 0.819 481 G HN 0.503 nan 8.290 nan 0.000 0.655 482 P HA 0.490 nan 4.420 nan 0.000 0.278 482 P C 1.109 178.412 177.300 0.006 0.000 1.238 482 P CA 1.297 64.399 63.100 0.004 0.000 0.794 482 P CB 1.158 32.862 31.700 0.007 0.000 0.955 483 G N 1.390 110.195 108.800 0.009 0.000 2.184 483 G HA2 -0.210 3.753 3.960 0.005 0.000 0.264 483 G HA3 -0.210 3.753 3.960 0.005 0.000 0.264 483 G C 0.369 175.275 174.900 0.009 0.000 0.975 483 G CA -0.250 44.858 45.100 0.014 0.000 0.642 483 G HN 0.606 nan 8.290 nan 0.000 0.536 484 R N 0.576 121.072 120.500 -0.007 0.000 2.490 484 R HA 0.471 4.813 4.340 0.005 0.000 0.280 484 R C 0.913 177.188 176.300 -0.040 0.000 1.077 484 R CA -0.171 55.916 56.100 -0.021 0.000 1.065 484 R CB 0.521 30.799 30.300 -0.037 0.000 1.003 484 R HN 0.437 nan 8.270 nan 0.000 0.470 485 R N 1.043 121.531 120.500 -0.021 0.000 2.596 485 R HA 0.277 4.620 4.340 0.005 0.000 0.267 485 R C -0.325 175.937 176.300 -0.063 0.000 1.026 485 R CA -0.908 55.200 56.100 0.012 0.000 1.087 485 R CB 0.705 31.046 30.300 0.068 0.000 1.132 485 R HN 0.516 nan 8.270 nan 0.000 0.531 486 H N 0.873 119.914 119.070 -0.049 0.000 2.652 486 H HA 0.266 4.825 4.556 0.005 0.000 0.349 486 H C -0.054 175.300 175.328 0.042 0.000 1.099 486 H CA 0.147 56.121 56.048 -0.123 0.000 1.417 486 H CB 0.660 30.144 29.762 -0.464 0.000 1.457 486 H HN 0.049 nan 8.280 nan 0.000 0.568 487 R N 1.947 122.500 120.500 0.089 0.000 2.795 487 R HA 0.408 4.751 4.340 0.005 0.000 0.275 487 R C -0.331 175.844 176.300 -0.207 0.000 0.981 487 R CA -1.125 54.980 56.100 0.009 0.000 0.917 487 R CB 1.666 31.937 30.300 -0.048 0.000 1.202 487 R HN 0.550 nan 8.270 nan 0.000 0.469 488 R N 1.446 121.665 120.500 -0.469 0.000 2.389 488 R HA 0.305 4.648 4.340 0.005 0.000 0.295 488 R C -0.357 175.769 176.300 -0.290 0.000 1.075 488 R CA -0.570 55.182 56.100 -0.579 0.000 1.005 488 R CB 0.323 30.192 30.300 -0.719 0.000 0.987 488 R HN 0.378 nan 8.270 nan 0.000 0.452 489 L N 2.775 123.856 121.223 -0.237 0.000 2.436 489 L HA 0.438 4.781 4.340 0.005 0.000 0.268 489 L C -1.496 175.349 176.870 -0.041 0.000 0.974 489 L CA -0.466 54.316 54.840 -0.096 0.000 0.826 489 L CB 2.228 44.264 42.059 -0.038 0.000 1.291 489 L HN 0.412 nan 8.230 nan 0.000 0.406 490 D N 5.228 125.627 120.400 -0.002 0.000 2.362 490 D HA 0.610 5.253 4.640 0.005 0.000 0.247 490 D C -0.744 175.612 176.300 0.093 0.000 1.050 490 D CA 0.287 54.309 54.000 0.036 0.000 0.839 490 D CB 2.442 43.231 40.800 -0.018 0.000 1.283 490 D HN 0.474 nan 8.370 nan 0.000 0.477 491 I N 2.362 123.056 120.570 0.207 0.000 2.436 491 I HA 0.406 4.579 4.170 0.005 0.000 0.289 491 I C -0.722 175.524 176.117 0.214 0.000 1.010 491 I CA -0.759 60.645 61.300 0.174 0.000 1.098 491 I CB 1.589 39.682 38.000 0.155 0.000 1.266 491 I HN 0.112 nan 8.210 nan 0.000 0.434 492 I N 6.953 127.568 120.570 0.075 0.000 2.447 492 I HA 0.372 4.545 4.170 0.005 0.000 0.287 492 I C -0.529 175.655 176.117 0.113 0.000 1.023 492 I CA -0.610 60.704 61.300 0.024 0.000 1.083 492 I CB 1.936 39.743 38.000 -0.323 0.000 1.245 492 I HN 0.107 nan 8.210 nan 0.000 0.434 493 V N 6.920 126.932 119.914 0.165 0.000 2.398 493 V HA 0.687 4.810 4.120 0.005 0.000 0.286 493 V C -0.134 176.054 176.094 0.156 0.000 1.026 493 V CA -0.618 61.799 62.300 0.195 0.000 0.868 493 V CB 1.762 33.753 31.823 0.280 0.000 0.982 493 V HN 0.556 nan 8.190 nan 0.000 0.443 494 V N 3.733 123.730 119.914 0.140 0.000 3.040 494 V HA 0.804 4.927 4.120 0.005 0.000 0.312 494 V C -2.789 173.185 176.094 -0.201 0.000 1.115 494 V CA -2.616 59.730 62.300 0.078 0.000 0.998 494 V CB 2.538 34.453 31.823 0.152 0.000 1.042 494 V HN 0.645 nan 8.190 nan 0.000 0.433 495 P HA 0.118 nan 4.420 nan 0.000 0.275 495 P C -0.110 177.104 177.300 -0.145 0.000 1.228 495 P CA 0.101 62.826 63.100 -0.624 0.000 0.786 495 P CB 0.825 32.427 31.700 -0.164 0.000 0.927 496 Y N 3.131 123.298 120.300 -0.221 0.000 2.193 496 Y HA -0.268 4.285 4.550 0.005 0.000 0.285 496 Y C 2.604 178.547 175.900 0.072 0.000 1.166 496 Y CA 2.695 60.768 58.100 -0.045 0.000 1.181 496 Y CB -0.871 37.575 38.460 -0.024 0.000 0.976 496 Y HN 0.430 nan 8.280 nan 0.000 0.520 497 S N -0.740 115.010 115.700 0.083 0.000 2.442 497 S HA -0.169 4.304 4.470 0.005 0.000 0.236 497 S C 1.338 175.946 174.600 0.014 0.000 1.007 497 S CA 1.495 59.713 58.200 0.029 0.000 0.965 497 S CB -0.399 62.839 63.200 0.064 0.000 0.773 497 S HN 0.680 nan 8.310 nan 0.000 0.504 498 E N -0.510 119.720 120.200 0.050 0.000 2.501 498 E HA 0.220 4.572 4.350 0.005 0.000 0.201 498 E C 0.828 177.495 176.600 0.112 0.000 1.016 498 E CA -0.350 56.095 56.400 0.074 0.000 0.920 498 E CB -0.084 29.684 29.700 0.115 0.000 1.023 498 E HN 0.514 nan 8.360 nan 0.000 0.474 499 F N 2.535 122.427 119.950 -0.097 0.000 2.095 499 F HA -0.214 4.316 4.527 0.005 0.000 0.298 499 F C 2.225 178.012 175.800 -0.023 0.000 1.104 499 F CA 1.589 59.548 58.000 -0.068 0.000 1.232 499 F CB -0.422 38.469 39.000 -0.181 0.000 0.987 499 F HN 0.021 nan 8.300 nan 0.000 0.475 500 A N -0.689 122.035 122.820 -0.160 0.000 1.883 500 A HA -0.235 4.088 4.320 0.005 0.000 0.217 500 A C 2.427 179.943 177.584 -0.112 0.000 1.186 500 A CA 1.904 53.822 52.037 -0.199 0.000 0.624 500 A CB -1.640 17.310 19.000 -0.084 0.000 0.822 500 A HN 0.542 nan 8.150 nan 0.000 0.444 501 C N -1.181 118.087 119.300 -0.053 0.000 2.435 501 C HA 0.162 4.624 4.460 0.005 0.000 0.279 501 C C 3.288 178.265 174.990 -0.022 0.000 1.321 501 C CA 0.555 59.550 59.018 -0.037 0.000 1.752 501 C CB -1.271 26.445 27.740 -0.039 0.000 1.959 501 C HN 0.696 nan 8.230 nan 0.000 0.500 502 A N 0.161 122.992 122.820 0.018 0.000 1.898 502 A HA -0.064 4.259 4.320 0.005 0.000 0.216 502 A C 2.141 179.859 177.584 0.224 0.000 1.181 502 A CA 1.186 53.315 52.037 0.153 0.000 0.620 502 A CB -0.620 18.561 19.000 0.302 0.000 0.819 502 A HN 0.564 nan 8.150 nan 0.000 0.442 503 L N -1.161 120.072 121.223 0.017 0.000 1.990 503 L HA -0.228 4.114 4.340 0.005 0.000 0.213 503 L C 2.612 179.522 176.870 0.067 0.000 1.072 503 L CA 1.648 56.471 54.840 -0.029 0.000 0.755 503 L CB -0.428 41.441 42.059 -0.317 0.000 0.889 503 L HN 0.456 nan 8.230 nan 0.000 0.432 504 L N -1.188 120.064 121.223 0.048 0.000 2.012 504 L HA -0.303 4.039 4.340 0.005 0.000 0.210 504 L C 2.371 179.298 176.870 0.095 0.000 1.073 504 L CA 1.856 56.758 54.840 0.103 0.000 0.748 504 L CB -0.702 41.410 42.059 0.088 0.000 0.891 504 L HN 0.199 nan 8.230 nan 0.000 0.431 505 Y N -0.961 119.266 120.300 -0.122 0.000 2.145 505 Y HA -0.264 4.289 4.550 0.005 0.000 0.286 505 Y C 2.099 177.820 175.900 -0.300 0.000 1.145 505 Y CA 1.921 59.849 58.100 -0.286 0.000 1.148 505 Y CB -0.421 37.720 38.460 -0.532 0.000 0.981 505 Y HN 0.186 nan 8.280 nan 0.000 0.507 506 F N -1.211 118.804 119.950 0.110 0.000 2.558 506 F HA -0.096 4.433 4.527 0.005 0.000 0.298 506 F C 2.225 178.018 175.800 -0.010 0.000 1.119 506 F CA 1.177 59.196 58.000 0.032 0.000 1.451 506 F CB -0.287 38.784 39.000 0.120 0.000 1.091 506 F HN -0.059 nan 8.300 nan 0.000 0.563 507 T N -0.743 113.888 114.554 0.129 0.000 2.978 507 T HA 0.206 4.559 4.350 0.005 0.000 0.262 507 T C 1.553 176.253 174.700 0.001 0.000 1.063 507 T CA 0.877 63.020 62.100 0.072 0.000 1.140 507 T CB -0.614 68.287 68.868 0.054 0.000 0.886 507 T HN 0.490 nan 8.240 nan 0.000 0.470 508 G N 1.621 110.408 108.800 -0.022 0.000 2.564 508 G HA2 -0.294 3.668 3.960 0.005 0.000 0.273 508 G HA3 -0.294 3.668 3.960 0.005 0.000 0.273 508 G C 0.469 175.389 174.900 0.033 0.000 1.242 508 G CA 0.150 45.234 45.100 -0.027 0.000 0.951 508 G HN 0.994 nan 8.290 nan 0.000 0.564 509 S N -0.089 115.603 115.700 -0.014 0.000 2.633 509 S HA 0.603 5.075 4.470 0.005 0.000 0.257 509 S C 2.017 176.528 174.600 -0.148 0.000 1.265 509 S CA 0.871 59.004 58.200 -0.111 0.000 0.980 509 S CB 0.980 64.061 63.200 -0.198 0.000 1.017 509 S HN 2.324 nan 8.310 nan 0.000 0.577 510 A N 0.219 122.859 122.820 -0.300 0.000 1.978 510 A HA -0.108 4.215 4.320 0.005 0.000 0.220 510 A C 2.119 179.516 177.584 -0.311 0.000 1.170 510 A CA 1.532 53.357 52.037 -0.353 0.000 0.636 510 A CB -1.333 17.406 19.000 -0.435 0.000 0.810 510 A HN 0.920 nan 8.150 nan 0.000 0.448 511 H N -2.083 116.868 119.070 -0.199 0.000 2.363 511 H HA -0.061 4.498 4.556 0.005 0.000 0.301 511 H C 1.973 177.289 175.328 -0.019 0.000 1.074 511 H CA 1.435 57.399 56.048 -0.140 0.000 1.354 511 H CB -0.687 28.846 29.762 -0.381 0.000 1.397 511 H HN 0.641 nan 8.280 nan 0.000 0.516 512 F N 2.563 122.498 119.950 -0.025 0.000 2.134 512 F HA -0.221 4.309 4.527 0.004 0.000 0.299 512 F C 1.983 177.762 175.800 -0.035 0.000 1.097 512 F CA 1.118 59.115 58.000 -0.004 0.000 1.264 512 F CB -0.028 38.954 39.000 -0.030 0.000 1.001 512 F HN -0.017 nan 8.300 nan 0.000 0.479 513 N N 0.539 119.137 118.700 -0.169 0.000 2.166 513 N HA -0.148 4.594 4.740 0.005 0.000 0.186 513 N C 1.914 177.298 175.510 -0.210 0.000 1.019 513 N CA 1.140 54.037 53.050 -0.254 0.000 0.856 513 N CB -0.437 37.920 38.487 -0.217 0.000 0.993 513 N HN 0.364 nan 8.380 nan 0.000 0.426 514 R N 0.334 120.762 120.500 -0.120 0.000 2.075 514 R HA -0.043 4.299 4.340 0.005 0.000 0.232 514 R C 2.330 178.581 176.300 -0.081 0.000 1.126 514 R CA 1.468 57.537 56.100 -0.051 0.000 0.963 514 R CB -0.207 30.118 30.300 0.042 0.000 0.858 514 R HN 0.353 nan 8.270 nan 0.000 0.435 515 S N 0.144 115.781 115.700 -0.104 0.000 2.383 515 S HA -0.119 4.354 4.470 0.005 0.000 0.227 515 S C 2.015 176.495 174.600 -0.201 0.000 1.026 515 S CA 0.904 59.041 58.200 -0.105 0.000 0.981 515 S CB -0.041 63.132 63.200 -0.044 0.000 0.818 515 S HN 0.123 nan 8.310 nan 0.000 0.472 516 M N 1.336 120.710 119.600 -0.376 0.000 2.200 516 M HA 0.120 4.603 4.480 0.005 0.000 0.265 516 M C 2.431 178.594 176.300 -0.230 0.000 1.066 516 M CA 1.143 56.208 55.300 -0.392 0.000 1.127 516 M CB -1.091 31.133 32.600 -0.626 0.000 1.379 516 M HN 0.419 nan 8.290 nan 0.000 0.420 517 R N -0.188 120.206 120.500 -0.177 0.000 2.075 517 R HA -0.010 4.333 4.340 0.005 0.000 0.232 517 R C 2.291 178.541 176.300 -0.083 0.000 1.126 517 R CA 1.367 57.403 56.100 -0.107 0.000 0.963 517 R CB -0.360 29.900 30.300 -0.067 0.000 0.858 517 R HN 0.350 nan 8.270 nan 0.000 0.435 518 A N 1.192 123.965 122.820 -0.079 0.000 1.898 518 A HA -0.145 4.177 4.320 0.005 0.000 0.216 518 A C 2.049 179.598 177.584 -0.058 0.000 1.181 518 A CA 0.953 52.955 52.037 -0.058 0.000 0.620 518 A CB -0.407 18.566 19.000 -0.045 0.000 0.819 518 A HN 0.217 nan 8.150 nan 0.000 0.442 519 L N -0.190 120.989 121.223 -0.073 0.000 2.046 519 L HA -0.026 4.317 4.340 0.005 0.000 0.208 519 L C 2.631 179.465 176.870 -0.059 0.000 1.077 519 L CA 2.103 56.906 54.840 -0.061 0.000 0.747 519 L CB -0.785 41.231 42.059 -0.072 0.000 0.896 519 L HN 0.333 nan 8.230 nan 0.000 0.432 520 A N -0.647 122.126 122.820 -0.078 0.000 1.933 520 A HA -0.262 4.060 4.320 0.005 0.000 0.218 520 A C 2.453 180.008 177.584 -0.048 0.000 1.175 520 A CA 1.907 53.904 52.037 -0.067 0.000 0.628 520 A CB -0.614 18.337 19.000 -0.081 0.000 0.814 520 A HN 0.513 nan 8.150 nan 0.000 0.444 521 K N -0.193 120.179 120.400 -0.048 0.000 2.057 521 K HA -0.162 4.161 4.320 0.005 0.000 0.207 521 K C 2.090 178.671 176.600 -0.032 0.000 1.049 521 K CA 1.969 58.233 56.287 -0.038 0.000 0.931 521 K CB -0.365 32.111 32.500 -0.040 0.000 0.714 521 K HN 0.618 nan 8.250 nan 0.000 0.440 522 T N -1.485 113.051 114.554 -0.031 0.000 2.929 522 T HA -0.060 4.292 4.350 0.005 0.000 0.271 522 T C 1.342 176.031 174.700 -0.019 0.000 1.085 522 T CA 1.004 63.090 62.100 -0.024 0.000 1.125 522 T CB -0.033 68.822 68.868 -0.021 0.000 0.874 522 T HN 0.179 nan 8.240 nan 0.000 0.494 523 K N 0.580 120.968 120.400 -0.021 0.000 2.498 523 K HA 0.419 4.742 4.320 0.005 0.000 0.207 523 K C 1.034 177.625 176.600 -0.016 0.000 1.033 523 K CA 0.115 56.392 56.287 -0.016 0.000 1.138 523 K CB 0.282 32.774 32.500 -0.014 0.000 0.860 523 K HN 0.439 nan 8.250 nan 0.000 0.490 524 G N 1.982 110.771 108.800 -0.019 0.000 2.221 524 G HA2 -0.288 3.675 3.960 0.005 0.000 0.265 524 G HA3 -0.288 3.675 3.960 0.005 0.000 0.265 524 G C -0.091 174.798 174.900 -0.019 0.000 1.041 524 G CA 0.538 45.627 45.100 -0.017 0.000 0.807 524 G HN 0.232 nan 8.290 nan 0.000 0.502 525 M N -0.526 119.060 119.600 -0.025 0.000 2.704 525 M HA 0.665 5.148 4.480 0.005 0.000 0.284 525 M C 0.029 176.309 176.300 -0.034 0.000 1.275 525 M CA -0.530 54.753 55.300 -0.028 0.000 0.811 525 M CB 2.591 35.173 32.600 -0.030 0.000 1.741 525 M HN 0.592 nan 8.290 nan 0.000 0.458 526 S N 0.985 116.664 115.700 -0.035 0.000 2.548 526 S HA 0.854 5.327 4.470 0.005 0.000 0.286 526 S C -1.535 173.036 174.600 -0.047 0.000 1.098 526 S CA -0.853 57.323 58.200 -0.039 0.000 0.930 526 S CB 2.171 65.353 63.200 -0.030 0.000 1.070 526 S HN 0.636 nan 8.310 nan 0.000 0.480 527 L N 2.638 123.827 121.223 -0.058 0.000 2.376 527 L HA 0.826 5.169 4.340 0.005 0.000 0.275 527 L C -0.243 176.587 176.870 -0.066 0.000 0.987 527 L CA 0.226 55.024 54.840 -0.070 0.000 0.828 527 L CB 1.763 43.761 42.059 -0.102 0.000 1.249 527 L HN 1.122 nan 8.230 nan 0.000 0.409 528 S N 2.621 118.270 115.700 -0.085 0.000 2.811 528 S HA 0.495 4.967 4.470 0.005 0.000 0.311 528 S C 0.529 174.954 174.600 -0.292 0.000 1.152 528 S CA -0.070 58.030 58.200 -0.168 0.000 0.864 528 S CB 1.086 64.219 63.200 -0.112 0.000 1.226 528 S HN 0.671 nan 8.310 nan 0.000 0.541 529 E N 0.445 120.240 120.200 -0.675 0.000 2.418 529 E HA -0.159 4.194 4.350 0.005 0.000 0.197 529 E C 0.851 177.181 176.600 -0.450 0.000 1.026 529 E CA 1.137 57.061 56.400 -0.794 0.000 0.862 529 E CB -0.524 28.339 29.700 -1.394 0.000 0.799 529 E HN 0.772 nan 8.360 nan 0.000 0.518 530 H N 0.861 119.818 119.070 -0.188 0.000 2.388 530 H HA 0.494 5.053 4.556 0.005 0.000 0.304 530 H C 1.031 176.321 175.328 -0.063 0.000 1.049 530 H CA 1.120 57.114 56.048 -0.089 0.000 1.371 530 H CB 0.757 30.472 29.762 -0.078 0.000 1.436 530 H HN 0.317 nan 8.280 nan 0.000 0.544 531 A N 0.366 123.219 122.820 0.054 0.000 2.540 531 A HA 0.407 4.729 4.320 0.005 0.000 0.291 531 A C -1.963 175.612 177.584 -0.016 0.000 1.083 531 A CA -0.685 51.361 52.037 0.015 0.000 0.650 531 A CB 0.744 19.760 19.000 0.026 0.000 1.292 531 A HN 0.083 nan 8.150 nan 0.000 0.435 532 L N 1.113 122.324 121.223 -0.020 0.000 2.280 532 L HA 0.781 5.124 4.340 0.005 0.000 0.287 532 L C -0.364 176.494 176.870 -0.020 0.000 1.023 532 L CA 0.391 55.212 54.840 -0.031 0.000 0.819 532 L CB 1.169 43.206 42.059 -0.036 0.000 1.212 532 L HN 0.658 nan 8.230 nan 0.000 0.420 533 S N 1.368 117.055 115.700 -0.021 0.000 2.634 533 S HA 0.696 5.169 4.470 0.005 0.000 0.296 533 S C -0.408 174.181 174.600 -0.017 0.000 1.104 533 S CA -0.437 57.754 58.200 -0.016 0.000 0.920 533 S CB 1.699 64.890 63.200 -0.016 0.000 1.111 533 S HN 0.790 nan 8.310 nan 0.000 0.493 534 T N -0.260 114.287 114.554 -0.013 0.000 2.868 534 T HA 0.636 4.989 4.350 0.005 0.000 0.292 534 T C 0.464 175.155 174.700 -0.014 0.000 1.028 534 T CA -0.566 61.526 62.100 -0.012 0.000 1.059 534 T CB 0.315 69.178 68.868 -0.008 0.000 0.991 534 T HN 0.831 nan 8.240 nan 0.000 0.531 535 A N 1.870 124.682 122.820 -0.014 0.000 2.561 535 A HA 0.441 4.763 4.320 0.005 0.000 0.234 535 A C 0.977 178.554 177.584 -0.012 0.000 1.055 535 A CA -0.291 51.737 52.037 -0.014 0.000 0.756 535 A CB -0.701 18.291 19.000 -0.013 0.000 0.986 535 A HN 1.626 nan 8.150 nan 0.000 0.505 536 V N 1.510 121.417 119.914 -0.012 0.000 2.811 536 V HA 0.407 4.529 4.120 0.005 0.000 0.302 536 V C 0.490 176.580 176.094 -0.007 0.000 1.063 536 V CA -0.779 61.514 62.300 -0.010 0.000 1.088 536 V CB 0.631 32.448 31.823 -0.011 0.000 0.982 536 V HN 0.648 nan 8.190 nan 0.000 0.485 537 V N 5.510 125.421 119.914 -0.005 0.000 2.446 537 V HA 0.346 4.469 4.120 0.005 0.000 0.276 537 V C 0.732 176.828 176.094 0.002 0.000 1.030 537 V CA 0.040 62.339 62.300 -0.002 0.000 1.033 537 V CB -0.334 31.488 31.823 -0.002 0.000 0.993 537 V HN 0.947 nan 8.190 nan 0.000 0.477 538 R N 3.388 123.892 120.500 0.006 0.000 2.787 538 R HA 0.513 4.856 4.340 0.005 0.000 0.271 538 R C -0.258 176.057 176.300 0.025 0.000 0.993 538 R CA -0.804 55.304 56.100 0.015 0.000 0.993 538 R CB 1.631 31.939 30.300 0.013 0.000 1.155 538 R HN 0.875 nan 8.270 nan 0.000 0.486 539 N N -1.257 117.471 118.700 0.048 0.000 2.671 539 N HA 0.134 4.877 4.740 0.005 0.000 0.303 539 N C 0.386 175.949 175.510 0.087 0.000 1.277 539 N CA -0.660 52.434 53.050 0.073 0.000 0.933 539 N CB -0.114 38.435 38.487 0.104 0.000 1.190 539 N HN 0.330 nan 8.380 nan 0.000 0.600 540 T N -0.709 113.895 114.554 0.084 0.000 2.836 540 T HA -0.189 4.164 4.350 0.005 0.000 0.268 540 T C 0.102 174.683 174.700 -0.198 0.000 1.080 540 T CA 1.851 63.908 62.100 -0.073 0.000 1.128 540 T CB -0.585 68.177 68.868 -0.177 0.000 0.839 540 T HN 0.597 nan 8.240 nan 0.000 0.507 541 H N -0.600 118.464 119.070 -0.009 0.000 2.487 541 H HA 0.488 5.047 4.556 0.005 0.000 0.290 541 H C 1.407 176.728 175.328 -0.011 0.000 1.081 541 H CA -0.512 55.530 56.048 -0.009 0.000 1.116 541 H CB -0.282 29.475 29.762 -0.008 0.000 1.560 541 H HN 0.289 nan 8.280 nan 0.000 0.548 542 G N 0.778 109.626 108.800 0.080 0.000 2.366 542 G HA2 -0.306 3.656 3.960 0.005 0.000 0.299 542 G HA3 -0.306 3.656 3.960 0.005 0.000 0.299 542 G C -0.162 174.764 174.900 0.044 0.000 1.020 542 G CA 0.432 45.558 45.100 0.043 0.000 1.026 542 G HN 0.494 nan 8.290 nan 0.000 0.512 543 C N -0.463 118.869 119.300 0.053 0.000 2.507 543 C HA 0.879 5.341 4.460 0.005 0.000 0.319 543 C C 0.871 175.869 174.990 0.013 0.000 1.208 543 C CA -0.459 58.575 59.018 0.027 0.000 1.619 543 C CB 1.208 28.958 27.740 0.017 0.000 2.230 543 C HN 1.083 nan 8.230 nan 0.000 0.492 544 K N 0.881 121.283 120.400 0.003 0.000 2.405 544 K HA 0.436 4.759 4.320 0.005 0.000 0.276 544 K C 0.286 176.883 176.600 -0.004 0.000 1.099 544 K CA 0.951 57.237 56.287 -0.002 0.000 1.120 544 K CB -0.743 31.753 32.500 -0.006 0.000 0.877 544 K HN 1.302 nan 8.250 nan 0.000 0.472 545 V N 0.900 120.813 119.914 -0.002 0.000 3.562 545 V HA 0.598 4.721 4.120 0.005 0.000 0.270 545 V C 0.964 177.055 176.094 -0.006 0.000 1.418 545 V CA 1.020 63.318 62.300 -0.004 0.000 1.033 545 V CB 0.297 32.121 31.823 0.003 0.000 0.820 545 V HN 1.143 nan 8.190 nan 0.000 0.441 546 G N 0.234 109.031 108.800 -0.006 0.000 2.728 546 G HA2 0.549 4.512 3.960 0.005 0.000 0.294 546 G HA3 0.549 4.512 3.960 0.005 0.000 0.294 546 G C -3.601 171.293 174.900 -0.010 0.000 1.398 546 G CA -1.043 44.052 45.100 -0.008 0.000 1.183 546 G HN -0.008 nan 8.290 nan 0.000 0.578 547 P HA 0.280 nan 4.420 nan 0.000 0.269 547 P C 0.936 178.227 177.300 -0.015 0.000 1.209 547 P CA 0.213 63.302 63.100 -0.017 0.000 0.776 547 P CB 1.048 32.733 31.700 -0.024 0.000 0.876 548 G N 1.951 110.742 108.800 -0.015 0.000 2.651 548 G HA2 0.255 4.218 3.960 0.005 0.000 0.260 548 G HA3 0.255 4.218 3.960 0.005 0.000 0.260 548 G C -0.558 174.334 174.900 -0.012 0.000 1.216 548 G CA -0.497 44.596 45.100 -0.012 0.000 0.913 548 G HN 0.468 nan 8.290 nan 0.000 0.535 549 R N -0.544 119.950 120.500 -0.009 0.000 2.349 549 R HA 0.403 4.746 4.340 0.005 0.000 0.299 549 R C -0.253 176.043 176.300 -0.007 0.000 1.027 549 R CA -0.619 55.476 56.100 -0.008 0.000 0.958 549 R CB 1.037 31.335 30.300 -0.004 0.000 1.047 549 R HN 0.240 nan 8.270 nan 0.000 0.468 550 V N 6.380 126.290 119.914 -0.006 0.000 2.585 550 V HA 0.041 4.164 4.120 0.005 0.000 0.296 550 V C 0.310 176.405 176.094 0.001 0.000 1.035 550 V CA 0.172 62.470 62.300 -0.003 0.000 1.084 550 V CB 0.706 32.529 31.823 0.000 0.000 0.953 550 V HN 0.620 nan 8.190 nan 0.000 0.483 551 L N 7.815 129.039 121.223 0.001 0.000 2.259 551 L HA 0.371 4.714 4.340 0.005 0.000 0.288 551 L C -2.234 174.640 176.870 0.007 0.000 1.051 551 L CA -1.785 53.057 54.840 0.004 0.000 0.824 551 L CB 1.061 43.120 42.059 0.001 0.000 1.206 551 L HN 0.443 nan 8.230 nan 0.000 0.429 552 P HA -0.028 nan 4.420 nan 0.000 0.261 552 P C -0.371 176.937 177.300 0.013 0.000 1.173 552 P CA 0.277 63.386 63.100 0.015 0.000 0.760 552 P CB 0.416 32.129 31.700 0.022 0.000 0.783 553 T N 0.579 115.137 114.554 0.007 0.000 3.077 553 T HA 0.373 4.726 4.350 0.005 0.000 0.359 553 T C -2.386 172.308 174.700 -0.010 0.000 1.108 553 T CA -1.977 60.127 62.100 0.007 0.000 1.170 553 T CB 1.232 70.102 68.868 0.004 0.000 1.045 553 T HN 0.039 nan 8.240 nan 0.000 0.505 554 P HA 0.001 nan 4.420 nan 0.000 0.218 554 P C 0.839 178.116 177.300 -0.037 0.000 1.149 554 P CA 1.175 64.256 63.100 -0.031 0.000 0.817 554 P CB 0.172 31.881 31.700 0.016 0.000 0.785 555 T N -5.412 109.142 114.554 -0.001 0.000 2.887 555 T HA 0.323 4.676 4.350 0.005 0.000 0.292 555 T C 0.840 175.569 174.700 0.049 0.000 1.087 555 T CA -0.823 61.280 62.100 0.006 0.000 1.009 555 T CB 1.685 70.558 68.868 0.009 0.000 1.203 555 T HN -0.125 nan 8.240 nan 0.000 0.518 556 E N 0.330 120.585 120.200 0.092 0.000 2.118 556 E HA -0.150 4.203 4.350 0.005 0.000 0.195 556 E C 1.878 178.736 176.600 0.431 0.000 0.992 556 E CA 1.137 57.693 56.400 0.260 0.000 0.804 556 E CB -0.121 29.819 29.700 0.399 0.000 0.741 556 E HN 0.598 nan 8.360 nan 0.000 0.458 557 K N 0.780 121.337 120.400 0.262 0.000 2.113 557 K HA -0.180 4.143 4.320 0.005 0.000 0.208 557 K C 1.777 178.521 176.600 0.239 0.000 1.047 557 K CA 1.443 57.863 56.287 0.222 0.000 0.928 557 K CB -0.029 32.398 32.500 -0.122 0.000 0.716 557 K HN 0.140 nan 8.250 nan 0.000 0.446 558 D N 0.339 120.825 120.400 0.143 0.000 2.117 558 D HA -0.138 4.505 4.640 0.005 0.000 0.197 558 D C 1.960 178.330 176.300 0.116 0.000 0.987 558 D CA 1.122 55.184 54.000 0.104 0.000 0.829 558 D CB -0.063 40.772 40.800 0.058 0.000 0.961 558 D HN -0.017 nan 8.370 nan 0.000 0.460 559 V N 0.810 120.796 119.914 0.119 0.000 2.343 559 V HA -0.235 3.887 4.120 0.005 0.000 0.247 559 V C 2.208 178.314 176.094 0.021 0.000 1.051 559 V CA 1.382 63.697 62.300 0.025 0.000 1.036 559 V CB -0.627 31.160 31.823 -0.060 0.000 0.654 559 V HN 0.060 nan 8.190 nan 0.000 0.451 560 F N 0.267 120.284 119.950 0.113 0.000 2.113 560 F HA -0.113 4.417 4.527 0.004 0.000 0.297 560 F C 2.630 178.481 175.800 0.085 0.000 1.103 560 F CA 2.035 60.105 58.000 0.117 0.000 1.248 560 F CB -0.524 38.589 39.000 0.189 0.000 0.999 560 F HN -0.033 nan 8.300 nan 0.000 0.475 561 R N 0.924 121.591 120.500 0.277 0.000 2.094 561 R HA -0.198 4.145 4.340 0.005 0.000 0.239 561 R C 2.097 178.459 176.300 0.103 0.000 1.137 561 R CA 1.785 57.981 56.100 0.160 0.000 0.943 561 R CB -0.749 29.621 30.300 0.117 0.000 0.850 561 R HN 0.313 nan 8.270 nan 0.000 0.433 562 L N 0.654 121.924 121.223 0.079 0.000 2.265 562 L HA -0.131 4.212 4.340 0.005 0.000 0.215 562 L C 1.960 178.848 176.870 0.031 0.000 1.117 562 L CA 0.745 55.611 54.840 0.043 0.000 0.782 562 L CB -0.095 41.979 42.059 0.025 0.000 0.914 562 L HN 0.331 nan 8.230 nan 0.000 0.441 563 L N -0.649 120.596 121.223 0.036 0.000 2.592 563 L HA 0.178 4.521 4.340 0.005 0.000 0.227 563 L C 1.274 178.172 176.870 0.047 0.000 1.127 563 L CA 0.292 55.142 54.840 0.016 0.000 0.884 563 L CB -0.188 41.852 42.059 -0.031 0.000 1.065 563 L HN 0.405 nan 8.230 nan 0.000 0.457 564 G N 1.122 109.966 108.800 0.074 0.000 2.246 564 G HA2 -0.268 3.695 3.960 0.005 0.000 0.273 564 G HA3 -0.268 3.695 3.960 0.005 0.000 0.273 564 G C -0.162 174.801 174.900 0.104 0.000 1.055 564 G CA 0.082 45.228 45.100 0.076 0.000 0.851 564 G HN 0.255 nan 8.290 nan 0.000 0.500 565 L N -0.695 120.627 121.223 0.166 0.000 2.341 565 L HA 0.598 4.941 4.340 0.005 0.000 0.267 565 L C -2.167 174.847 176.870 0.239 0.000 1.009 565 L CA -2.588 52.386 54.840 0.223 0.000 0.819 565 L CB 2.169 44.429 42.059 0.335 0.000 1.323 565 L HN -0.129 nan 8.230 nan 0.000 0.425 566 P HA 0.092 nan 4.420 nan 0.000 0.279 566 P C -1.180 176.090 177.300 -0.050 0.000 1.239 566 P CA -0.236 62.909 63.100 0.075 0.000 0.789 566 P CB 0.337 32.063 31.700 0.042 0.000 0.933 567 Y N 3.432 123.564 120.300 -0.280 0.000 2.597 567 Y HA 0.093 4.646 4.550 0.005 0.000 0.336 567 Y C 0.395 175.899 175.900 -0.660 0.000 1.216 567 Y CA 0.362 58.019 58.100 -0.737 0.000 1.463 567 Y CB 0.543 38.741 38.460 -0.438 0.000 1.303 567 Y HN 0.268 nan 8.280 nan 0.000 0.576 568 R N 4.833 124.238 120.500 -1.824 0.000 2.439 568 R HA 0.188 4.530 4.340 0.005 0.000 0.310 568 R C -0.863 174.718 176.300 -1.198 0.000 0.955 568 R CA -1.031 54.446 56.100 -1.038 0.000 0.853 568 R CB 1.507 31.507 30.300 -0.500 0.000 1.171 568 R HN 0.683 nan 8.270 nan 0.000 0.449 569 E N 2.897 122.701 120.200 -0.660 0.000 2.418 569 E HA 0.003 4.356 4.350 0.005 0.000 0.261 569 E C -1.584 174.829 176.600 -0.311 0.000 1.070 569 E CA -1.274 54.921 56.400 -0.341 0.000 0.931 569 E CB 0.655 30.290 29.700 -0.108 0.000 0.954 569 E HN 0.253 nan 8.360 nan 0.000 0.439 570 P HA -0.268 nan 4.420 nan 0.000 0.216 570 P C 0.553 177.743 177.300 -0.182 0.000 1.154 570 P CA 2.120 65.111 63.100 -0.181 0.000 0.865 570 P CB 0.118 31.768 31.700 -0.083 0.000 0.789 571 A N -0.396 122.345 122.820 -0.132 0.000 2.125 571 A HA -0.166 4.157 4.320 0.005 0.000 0.219 571 A C 1.682 179.203 177.584 -0.105 0.000 1.156 571 A CA 1.406 53.381 52.037 -0.104 0.000 0.671 571 A CB -0.779 18.176 19.000 -0.076 0.000 0.794 571 A HN 0.111 nan 8.150 nan 0.000 0.459 572 E N -0.404 119.706 120.200 -0.150 0.000 2.444 572 E HA 0.079 4.432 4.350 0.005 0.000 0.191 572 E C 0.449 176.949 176.600 -0.167 0.000 1.041 572 E CA 0.072 56.397 56.400 -0.124 0.000 0.883 572 E CB 0.090 29.711 29.700 -0.131 0.000 1.024 572 E HN 0.603 nan 8.360 nan 0.000 0.470 573 R N 0.700 121.036 120.500 -0.273 0.000 2.702 573 R HA 0.123 4.465 4.340 0.005 0.000 0.314 573 R C 0.302 176.499 176.300 -0.172 0.000 1.152 573 R CA -0.125 55.712 56.100 -0.439 0.000 1.097 573 R CB 0.374 30.109 30.300 -0.943 0.000 1.343 573 R HN -0.076 nan 8.270 nan 0.000 0.575 574 D N -0.034 120.343 120.400 -0.039 0.000 2.219 574 D HA -0.091 4.552 4.640 0.005 0.000 0.205 574 D C 0.073 176.215 176.300 -0.264 0.000 0.970 574 D CA 1.247 55.197 54.000 -0.084 0.000 0.851 574 D CB 0.252 41.102 40.800 0.083 0.000 0.943 574 D HN 0.140 nan 8.370 nan 0.000 0.488 575 W N 0.000 121.381 121.300 0.136 0.000 2.388 575 W HA 0.000 4.663 4.660 0.004 0.000 0.303 575 W CA 0.000 57.452 57.345 0.178 0.000 1.226 575 W CB 0.000 29.500 29.460 0.067 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535