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 3pml_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 DDLVKGXXXX XETKYLGVCR 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 0.000 177.557 177.584 -0.044 0.000 1.274 249 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 249 A CB 0.000 19.008 19.000 0.013 0.000 0.831 250 T N 1.677 116.171 114.554 -0.101 0.000 2.902 250 T HA 0.514 4.868 4.350 0.007 0.000 0.283 250 T C -0.230 174.286 174.700 -0.306 0.000 1.009 250 T CA -0.219 61.760 62.100 -0.201 0.000 1.051 250 T CB 0.873 69.577 68.868 -0.273 0.000 0.999 250 T HN 0.662 nan 8.240 nan 0.000 0.474 251 N N 1.462 120.056 118.700 -0.178 0.000 2.521 251 N HA 0.054 4.798 4.740 0.007 0.000 0.236 251 N C 0.731 176.192 175.510 -0.081 0.000 1.067 251 N CA -0.229 52.775 53.050 -0.078 0.000 0.939 251 N CB 0.129 38.630 38.487 0.024 0.000 1.201 251 N HN 0.556 nan 8.380 nan 0.000 0.511 252 H N 2.137 121.280 119.070 0.120 0.000 2.562 252 H HA 0.109 4.670 4.556 0.009 0.000 0.272 252 H C -0.109 175.344 175.328 0.210 0.000 1.019 252 H CA 0.387 56.522 56.048 0.146 0.000 1.160 252 H CB 0.266 30.105 29.762 0.128 0.000 1.334 252 H HN 0.580 nan 8.280 nan 0.000 0.611 253 N N 0.439 119.267 118.700 0.213 0.000 2.299 253 N HA -0.011 4.733 4.740 0.007 0.000 0.246 253 N C 1.465 176.927 175.510 -0.079 0.000 1.254 253 N CA -0.023 53.041 53.050 0.024 0.000 0.879 253 N CB 0.785 39.254 38.487 -0.030 0.000 1.214 253 N HN 0.144 nan 8.380 nan 0.000 0.510 254 L N 2.564 123.858 121.223 0.119 0.000 2.013 254 L HA -0.242 4.102 4.340 0.007 0.000 0.212 254 L C 2.530 179.451 176.870 0.086 0.000 1.073 254 L CA 2.069 56.968 54.840 0.097 0.000 0.753 254 L CB -0.621 41.514 42.059 0.126 0.000 0.890 254 L HN 0.360 nan 8.230 nan 0.000 0.432 255 H N -1.250 117.842 119.070 0.036 0.000 2.466 255 H HA -0.198 4.362 4.556 0.006 0.000 0.297 255 H C 2.151 177.496 175.328 0.027 0.000 1.113 255 H CA 2.157 58.226 56.048 0.035 0.000 1.273 255 H CB -0.949 28.836 29.762 0.039 0.000 1.371 255 H HN 0.487 nan 8.280 nan 0.000 0.528 256 I N 1.372 121.743 120.570 -0.332 0.000 2.364 256 I HA -0.170 4.005 4.170 0.007 0.000 0.241 256 I C 2.784 178.832 176.117 -0.114 0.000 1.082 256 I CA 1.275 62.433 61.300 -0.236 0.000 1.401 256 I CB -0.369 37.432 38.000 -0.333 0.000 1.126 256 I HN 0.347 nan 8.210 nan 0.000 0.429 257 T N -0.113 114.379 114.554 -0.103 0.000 2.778 257 T HA -0.257 4.097 4.350 0.007 0.000 0.269 257 T C 1.571 176.260 174.700 -0.018 0.000 1.050 257 T CA 1.774 63.840 62.100 -0.056 0.000 1.137 257 T CB -0.759 68.083 68.868 -0.044 0.000 0.860 257 T HN 0.608 nan 8.240 nan 0.000 0.468 258 E N 1.371 121.569 120.200 -0.003 0.000 2.051 258 E HA -0.176 4.178 4.350 0.007 0.000 0.192 258 E C 2.314 178.921 176.600 0.012 0.000 0.991 258 E CA 0.853 57.262 56.400 0.016 0.000 0.799 258 E CB -0.248 29.474 29.700 0.036 0.000 0.748 258 E HN 0.272 nan 8.360 nan 0.000 0.449 259 K N 0.898 121.302 120.400 0.006 0.000 2.057 259 K HA -0.061 4.263 4.320 0.007 0.000 0.207 259 K C 2.341 178.941 176.600 0.000 0.000 1.049 259 K CA 0.979 57.264 56.287 -0.004 0.000 0.931 259 K CB -0.414 32.072 32.500 -0.023 0.000 0.714 259 K HN 0.290 nan 8.250 nan 0.000 0.440 260 L N 0.947 122.180 121.223 0.016 0.000 2.017 260 L HA -0.182 4.162 4.340 0.007 0.000 0.208 260 L C 2.272 179.194 176.870 0.085 0.000 1.073 260 L CA 1.376 56.266 54.840 0.083 0.000 0.745 260 L CB -0.481 41.614 42.059 0.060 0.000 0.894 260 L HN 0.269 nan 8.230 nan 0.000 0.432 261 E N -0.406 119.815 120.200 0.036 0.000 2.209 261 E HA -0.187 4.167 4.350 0.007 0.000 0.196 261 E C 2.219 178.813 176.600 -0.010 0.000 0.993 261 E CA 1.042 57.453 56.400 0.019 0.000 0.819 261 E CB -0.021 29.685 29.700 0.010 0.000 0.745 261 E HN 0.301 nan 8.360 nan 0.000 0.477 262 V N 1.102 121.005 119.914 -0.018 0.000 2.307 262 V HA -0.228 3.896 4.120 0.007 0.000 0.245 262 V C 2.181 178.211 176.094 -0.106 0.000 1.045 262 V CA 1.335 63.607 62.300 -0.047 0.000 1.024 262 V CB -0.300 31.502 31.823 -0.035 0.000 0.651 262 V HN 0.240 nan 8.190 nan 0.000 0.449 263 L N 0.704 121.854 121.223 -0.122 0.000 2.109 263 L HA 0.066 4.410 4.340 0.007 0.000 0.207 263 L C 2.425 179.092 176.870 -0.338 0.000 1.086 263 L CA 2.104 56.785 54.840 -0.266 0.000 0.760 263 L CB -0.989 40.963 42.059 -0.178 0.000 0.910 263 L HN 0.208 nan 8.230 nan 0.000 0.437 264 A N 0.541 123.237 122.820 -0.207 0.000 1.908 264 A HA -0.274 4.050 4.320 0.007 0.000 0.218 264 A C 2.295 179.826 177.584 -0.088 0.000 1.181 264 A CA 2.182 54.122 52.037 -0.162 0.000 0.627 264 A CB -0.640 18.359 19.000 -0.002 0.000 0.818 264 A HN 0.657 nan 8.150 nan 0.000 0.445 265 K N -0.497 119.854 120.400 -0.081 0.000 2.155 265 K HA 0.197 4.521 4.320 0.007 0.000 0.203 265 K C 2.014 178.556 176.600 -0.097 0.000 1.052 265 K CA 1.195 57.445 56.287 -0.062 0.000 0.948 265 K CB -0.481 31.992 32.500 -0.044 0.000 0.728 265 K HN 0.237 nan 8.250 nan 0.000 0.448 266 A N 1.386 124.101 122.820 -0.174 0.000 1.873 266 A HA -0.180 4.144 4.320 0.007 0.000 0.218 266 A C 1.919 179.377 177.584 -0.210 0.000 1.193 266 A CA 1.526 53.417 52.037 -0.243 0.000 0.629 266 A CB -1.078 17.684 19.000 -0.396 0.000 0.826 266 A HN 0.451 nan 8.150 nan 0.000 0.447 267 Y N -0.076 120.112 120.300 -0.186 0.000 2.224 267 Y HA -0.120 4.434 4.550 0.006 0.000 0.289 267 Y C 3.149 178.966 175.900 -0.138 0.000 1.146 267 Y CA 1.061 59.057 58.100 -0.173 0.000 1.182 267 Y CB -0.775 37.541 38.460 -0.240 0.000 0.983 267 Y HN 0.342 nan 8.280 nan 0.000 0.524 268 S N -0.074 115.642 115.700 0.027 0.000 2.344 268 S HA -0.178 4.296 4.470 0.007 0.000 0.217 268 S C 2.297 176.873 174.600 -0.040 0.000 1.033 268 S CA 1.834 60.021 58.200 -0.022 0.000 1.017 268 S CB -0.892 62.292 63.200 -0.027 0.000 0.941 268 S HN 0.335 nan 8.310 nan 0.000 0.430 269 V N 0.329 120.217 119.914 -0.043 0.000 2.688 269 V HA -0.107 4.017 4.120 0.007 0.000 0.256 269 V C 1.846 177.910 176.094 -0.050 0.000 1.084 269 V CA 1.846 64.121 62.300 -0.043 0.000 1.103 269 V CB -1.086 30.712 31.823 -0.042 0.000 0.688 269 V HN 0.528 nan 8.190 nan 0.000 0.480 270 Q N 0.874 120.644 119.800 -0.049 0.000 2.451 270 Q HA 0.287 4.631 4.340 0.007 0.000 0.206 270 Q C 1.791 177.769 176.000 -0.037 0.000 0.947 270 Q CA 0.657 56.432 55.803 -0.046 0.000 0.937 270 Q CB 0.375 29.093 28.738 -0.033 0.000 1.025 270 Q HN 0.943 nan 8.270 nan 0.000 0.511 271 G N 1.547 110.318 108.800 -0.049 0.000 2.157 271 G HA2 -0.207 3.757 3.960 0.007 0.000 0.239 271 G HA3 -0.207 3.757 3.960 0.007 0.000 0.239 271 G C -0.082 174.768 174.900 -0.083 0.000 0.982 271 G CA 0.093 45.148 45.100 -0.074 0.000 0.650 271 G HN 0.322 nan 8.290 nan 0.000 0.527 272 D N 1.355 121.727 120.400 -0.046 0.000 2.713 272 D HA 0.240 4.884 4.640 0.007 0.000 0.229 272 D C 1.953 178.184 176.300 -0.115 0.000 1.136 272 D CA 0.238 54.206 54.000 -0.053 0.000 1.010 272 D CB -0.116 40.683 40.800 -0.003 0.000 1.084 272 D HN 0.679 nan 8.370 nan 0.000 0.495 273 K N 0.176 120.431 120.400 -0.242 0.000 2.063 273 K HA -0.177 4.147 4.320 0.007 0.000 0.208 273 K C 1.687 178.128 176.600 -0.266 0.000 1.048 273 K CA 0.923 57.002 56.287 -0.348 0.000 0.928 273 K CB -0.392 31.746 32.500 -0.602 0.000 0.713 273 K HN 0.310 nan 8.250 nan 0.000 0.442 274 W N 1.515 122.792 121.300 -0.038 0.000 2.355 274 W HA -0.017 4.647 4.660 0.007 0.000 0.309 274 W C 2.792 179.276 176.519 -0.059 0.000 1.206 274 W CA 0.624 57.945 57.345 -0.041 0.000 1.284 274 W CB -0.124 29.309 29.460 -0.044 0.000 1.145 274 W HN 0.096 nan 8.180 nan 0.000 0.502 275 R N 0.817 121.375 120.500 0.096 0.000 2.081 275 R HA -0.153 4.191 4.340 0.007 0.000 0.235 275 R C 2.280 178.578 176.300 -0.004 0.000 1.131 275 R CA 1.656 57.726 56.100 -0.050 0.000 0.960 275 R CB -0.597 29.476 30.300 -0.377 0.000 0.856 275 R HN 0.142 nan 8.270 nan 0.000 0.436 276 A N 1.194 123.985 122.820 -0.049 0.000 1.908 276 A HA -0.197 4.127 4.320 0.007 0.000 0.218 276 A C 2.038 179.674 177.584 0.086 0.000 1.181 276 A CA 1.398 53.435 52.037 -0.000 0.000 0.627 276 A CB -0.626 18.364 19.000 -0.017 0.000 0.818 276 A HN 0.402 nan 8.150 nan 0.000 0.445 277 L N 0.122 121.403 121.223 0.096 0.000 2.046 277 L HA -0.039 4.305 4.340 0.007 0.000 0.208 277 L C 2.381 179.297 176.870 0.077 0.000 1.077 277 L CA 2.396 57.309 54.840 0.121 0.000 0.747 277 L CB -1.078 41.114 42.059 0.221 0.000 0.896 277 L HN 0.295 nan 8.230 nan 0.000 0.432 278 G N -1.654 107.207 108.800 0.103 0.000 2.446 278 G HA2 -0.330 3.634 3.960 0.007 0.000 0.217 278 G HA3 -0.330 3.634 3.960 0.007 0.000 0.217 278 G C 1.382 176.275 174.900 -0.013 0.000 1.168 278 G CA 1.111 46.227 45.100 0.026 0.000 0.771 278 G HN 0.466 nan 8.290 nan 0.000 0.551 279 Y N 1.314 121.561 120.300 -0.089 0.000 2.145 279 Y HA 0.028 4.583 4.550 0.008 0.000 0.286 279 Y C 3.192 179.007 175.900 -0.141 0.000 1.145 279 Y CA 0.834 58.880 58.100 -0.092 0.000 1.148 279 Y CB -0.650 37.793 38.460 -0.029 0.000 0.981 279 Y HN 0.263 nan 8.280 nan 0.000 0.507 280 A N 0.062 122.896 122.820 0.022 0.000 1.892 280 A HA -0.300 4.024 4.320 0.007 0.000 0.218 280 A C 2.166 179.549 177.584 -0.334 0.000 1.188 280 A CA 2.339 54.282 52.037 -0.156 0.000 0.631 280 A CB -0.673 18.225 19.000 -0.170 0.000 0.822 280 A HN 0.347 nan 8.150 nan 0.000 0.447 281 K N -0.280 119.938 120.400 -0.303 0.000 2.032 281 K HA -0.016 4.308 4.320 0.007 0.000 0.209 281 K C 2.265 178.676 176.600 -0.314 0.000 1.048 281 K CA 1.431 57.518 56.287 -0.334 0.000 0.927 281 K CB -0.530 31.846 32.500 -0.207 0.000 0.712 281 K HN 0.449 nan 8.250 nan 0.000 0.441 282 A N 0.911 123.578 122.820 -0.255 0.000 1.873 282 A HA -0.214 4.110 4.320 0.007 0.000 0.218 282 A C 2.203 179.628 177.584 -0.264 0.000 1.193 282 A CA 1.911 53.790 52.037 -0.263 0.000 0.629 282 A CB -0.864 17.952 19.000 -0.307 0.000 0.826 282 A HN 0.266 nan 8.150 nan 0.000 0.447 283 I N 0.013 120.435 120.570 -0.246 0.000 2.163 283 I HA -0.298 3.876 4.170 0.007 0.000 0.243 283 I C 2.133 178.041 176.117 -0.349 0.000 1.085 283 I CA 1.428 62.588 61.300 -0.233 0.000 1.347 283 I CB -0.596 37.303 38.000 -0.167 0.000 1.044 283 I HN 0.314 nan 8.210 nan 0.000 0.408 284 N N 1.152 119.492 118.700 -0.599 0.000 2.149 284 N HA -0.157 4.587 4.740 0.007 0.000 0.188 284 N C 1.868 177.072 175.510 -0.511 0.000 1.019 284 N CA 1.666 54.051 53.050 -1.108 0.000 0.857 284 N CB -0.403 36.910 38.487 -1.957 0.000 0.997 284 N HN 0.409 nan 8.380 nan 0.000 0.426 285 A N 1.301 123.933 122.820 -0.314 0.000 1.855 285 A HA -0.030 4.294 4.320 0.007 0.000 0.215 285 A C 2.427 179.992 177.584 -0.032 0.000 1.191 285 A CA 0.803 52.781 52.037 -0.097 0.000 0.613 285 A CB -0.829 18.086 19.000 -0.141 0.000 0.829 285 A HN 0.191 nan 8.150 nan 0.000 0.442 286 L N -0.458 120.694 121.223 -0.119 0.000 1.990 286 L HA -0.288 4.056 4.340 0.007 0.000 0.213 286 L C 2.693 179.594 176.870 0.052 0.000 1.072 286 L CA 2.081 56.873 54.840 -0.080 0.000 0.755 286 L CB -0.485 41.493 42.059 -0.135 0.000 0.889 286 L HN 0.405 nan 8.230 nan 0.000 0.432 287 K N -0.140 120.282 120.400 0.038 0.000 2.020 287 K HA -0.187 4.137 4.320 0.007 0.000 0.212 287 K C 1.820 178.555 176.600 0.225 0.000 1.050 287 K CA 1.938 58.302 56.287 0.128 0.000 0.929 287 K CB -0.355 32.240 32.500 0.159 0.000 0.714 287 K HN 0.381 nan 8.250 nan 0.000 0.443 288 S N 0.385 116.275 115.700 0.316 0.000 2.803 288 S HA 0.027 4.501 4.470 0.007 0.000 0.228 288 S C 0.076 174.855 174.600 0.298 0.000 0.953 288 S CA -0.453 57.941 58.200 0.324 0.000 0.983 288 S CB -0.493 62.965 63.200 0.429 0.000 0.784 288 S HN 0.117 nan 8.310 nan 0.000 0.498 289 F N 4.022 124.027 119.950 0.092 0.000 2.411 289 F HA 0.367 4.895 4.527 0.003 0.000 0.350 289 F C 1.511 177.348 175.800 0.062 0.000 1.114 289 F CA -1.749 56.249 58.000 -0.003 0.000 1.135 289 F CB 0.875 39.816 39.000 -0.098 0.000 1.120 289 F HN 0.334 nan 8.300 nan 0.000 0.495 290 H N 2.740 121.575 119.070 -0.393 0.000 2.520 290 H HA -0.079 4.480 4.556 0.005 0.000 0.295 290 H C -0.125 174.970 175.328 -0.389 0.000 1.096 290 H CA 1.738 57.618 56.048 -0.281 0.000 1.249 290 H CB -0.382 29.148 29.762 -0.386 0.000 1.365 290 H HN 0.516 nan 8.280 nan 0.000 0.556 291 K N -1.788 118.365 120.400 -0.411 0.000 2.533 291 K HA 0.494 4.818 4.320 0.007 0.000 0.284 291 K C -3.434 173.239 176.600 0.121 0.000 1.025 291 K CA -2.393 53.776 56.287 -0.198 0.000 0.900 291 K CB 1.291 33.783 32.500 -0.012 0.000 1.519 291 K HN -0.189 nan 8.250 nan 0.000 0.432 292 P HA 0.053 nan 4.420 nan 0.000 0.271 292 P C -0.593 176.831 177.300 0.205 0.000 1.233 292 P CA -0.381 62.863 63.100 0.240 0.000 0.764 292 P CB 0.749 32.586 31.700 0.229 0.000 0.825 293 V N 4.014 124.029 119.914 0.167 0.000 2.617 293 V HA -0.021 4.103 4.120 0.007 0.000 0.304 293 V C 1.578 177.721 176.094 0.082 0.000 1.040 293 V CA 1.347 63.693 62.300 0.077 0.000 1.149 293 V CB 0.182 31.943 31.823 -0.103 0.000 0.914 293 V HN 0.731 nan 8.190 nan 0.000 0.487 294 T N -0.653 113.952 114.554 0.085 0.000 2.959 294 T HA 0.222 4.576 4.350 0.007 0.000 0.254 294 T C 0.519 175.258 174.700 0.066 0.000 1.003 294 T CA 0.401 62.549 62.100 0.081 0.000 0.950 294 T CB 0.345 69.266 68.868 0.089 0.000 1.090 294 T HN 0.772 nan 8.240 nan 0.000 0.503 295 S N -0.532 115.202 115.700 0.057 0.000 2.627 295 S HA 0.538 5.012 4.470 0.007 0.000 0.283 295 S C 0.252 174.901 174.600 0.082 0.000 1.127 295 S CA -0.935 57.310 58.200 0.075 0.000 0.863 295 S CB 1.399 64.645 63.200 0.078 0.000 1.121 295 S HN 0.134 nan 8.310 nan 0.000 0.479 296 Y N 1.008 121.290 120.300 -0.030 0.000 2.224 296 Y HA -0.125 4.427 4.550 0.004 0.000 0.289 296 Y C 2.706 178.575 175.900 -0.051 0.000 1.146 296 Y CA 2.207 60.279 58.100 -0.046 0.000 1.182 296 Y CB -0.087 38.352 38.460 -0.036 0.000 0.983 296 Y HN 0.902 nan 8.280 nan 0.000 0.524 297 Q N 0.345 120.284 119.800 0.233 0.000 2.119 297 Q HA -0.267 4.077 4.340 0.007 0.000 0.201 297 Q C 2.259 178.267 176.000 0.013 0.000 0.972 297 Q CA 1.875 57.756 55.803 0.130 0.000 0.847 297 Q CB -0.228 28.575 28.738 0.109 0.000 0.903 297 Q HN 0.686 nan 8.270 nan 0.000 0.433 298 E N -0.332 119.873 120.200 0.007 0.000 2.077 298 E HA -0.229 4.125 4.350 0.007 0.000 0.193 298 E C 1.812 178.308 176.600 -0.174 0.000 0.989 298 E CA 1.089 57.472 56.400 -0.028 0.000 0.800 298 E CB -0.177 29.538 29.700 0.024 0.000 0.746 298 E HN 0.469 nan 8.360 nan 0.000 0.452 299 A N 0.647 123.331 122.820 -0.226 0.000 1.865 299 A HA -0.232 4.092 4.320 0.007 0.000 0.217 299 A C 2.540 179.930 177.584 -0.323 0.000 1.191 299 A CA 1.598 53.431 52.037 -0.340 0.000 0.623 299 A CB -1.124 17.668 19.000 -0.345 0.000 0.826 299 A HN 0.557 nan 8.150 nan 0.000 0.444 300 C N 0.240 119.357 119.300 -0.306 0.000 2.413 300 C HA -0.114 4.350 4.460 0.007 0.000 0.277 300 C C 3.282 178.178 174.990 -0.157 0.000 1.265 300 C CA 1.516 60.386 59.018 -0.245 0.000 1.752 300 C CB -1.412 26.205 27.740 -0.204 0.000 1.998 300 C HN 0.801 nan 8.230 nan 0.000 0.489 301 S N 0.039 115.668 115.700 -0.118 0.000 2.537 301 S HA 0.035 4.509 4.470 0.007 0.000 0.240 301 S C 0.399 174.952 174.600 -0.078 0.000 0.981 301 S CA 0.716 58.878 58.200 -0.063 0.000 0.948 301 S CB -0.724 62.469 63.200 -0.011 0.000 0.759 301 S HN 0.635 nan 8.310 nan 0.000 0.531 302 I N 2.485 122.956 120.570 -0.164 0.000 2.365 302 I HA 0.343 4.517 4.170 0.007 0.000 0.291 302 I C -2.590 173.446 176.117 -0.136 0.000 1.004 302 I CA -2.855 58.343 61.300 -0.169 0.000 1.311 302 I CB 1.319 39.111 38.000 -0.347 0.000 1.401 302 I HN -0.086 nan 8.210 nan 0.000 0.491 303 P HA 0.116 nan 4.420 nan 0.000 0.265 303 P C 0.653 177.894 177.300 -0.098 0.000 1.222 303 P CA 0.521 63.580 63.100 -0.068 0.000 0.767 303 P CB 0.581 32.268 31.700 -0.023 0.000 0.801 304 G N 2.955 111.684 108.800 -0.118 0.000 2.184 304 G HA2 -0.168 3.796 3.960 0.007 0.000 0.206 304 G HA3 -0.168 3.796 3.960 0.007 0.000 0.206 304 G C -0.067 174.719 174.900 -0.190 0.000 0.995 304 G CA -0.533 44.481 45.100 -0.144 0.000 0.651 304 G HN 0.479 nan 8.290 nan 0.000 0.511 305 I N 1.336 121.787 120.570 -0.198 0.000 2.468 305 I HA 0.601 4.775 4.170 0.007 0.000 0.285 305 I C 0.740 176.721 176.117 -0.226 0.000 1.039 305 I CA -0.425 60.730 61.300 -0.243 0.000 1.074 305 I CB 1.715 39.546 38.000 -0.282 0.000 1.228 305 I HN 0.169 nan 8.210 nan 0.000 0.436 306 G N 4.078 112.745 108.800 -0.222 0.000 2.887 306 G HA2 0.385 4.349 3.960 0.007 0.000 0.277 306 G HA3 0.385 4.349 3.960 0.007 0.000 0.277 306 G C 0.426 175.190 174.900 -0.226 0.000 1.346 306 G CA -0.455 44.532 45.100 -0.189 0.000 1.058 306 G HN 0.554 nan 8.290 nan 0.000 0.535 307 K N -0.524 119.784 120.400 -0.154 0.000 2.032 307 K HA -0.183 4.141 4.320 0.007 0.000 0.218 307 K C 2.747 179.278 176.600 -0.116 0.000 1.054 307 K CA 1.715 57.940 56.287 -0.104 0.000 0.941 307 K CB -0.167 32.362 32.500 0.048 0.000 0.720 307 K HN 0.306 nan 8.250 nan 0.000 0.449 308 R N 0.188 120.637 120.500 -0.085 0.000 2.115 308 R HA -0.211 4.133 4.340 0.007 0.000 0.239 308 R C 2.392 178.607 176.300 -0.141 0.000 1.133 308 R CA 2.039 58.091 56.100 -0.080 0.000 0.935 308 R CB -0.550 29.704 30.300 -0.077 0.000 0.853 308 R HN 0.236 nan 8.270 nan 0.000 0.433 309 M N 0.589 120.053 119.600 -0.226 0.000 2.159 309 M HA -0.071 4.413 4.480 0.007 0.000 0.263 309 M C 2.151 178.289 176.300 -0.269 0.000 1.063 309 M CA 1.689 56.815 55.300 -0.291 0.000 1.110 309 M CB -0.317 32.065 32.600 -0.363 0.000 1.374 309 M HN 0.210 nan 8.290 nan 0.000 0.411 310 A N -0.369 122.249 122.820 -0.336 0.000 1.902 310 A HA -0.217 4.107 4.320 0.007 0.000 0.217 310 A C 2.011 179.449 177.584 -0.244 0.000 1.181 310 A CA 2.042 53.818 52.037 -0.435 0.000 0.623 310 A CB -0.893 17.563 19.000 -0.907 0.000 0.818 310 A HN 0.642 nan 8.150 nan 0.000 0.443 311 E N -0.074 120.063 120.200 -0.106 0.000 2.049 311 E HA -0.260 4.094 4.350 0.007 0.000 0.198 311 E C 2.095 178.701 176.600 0.010 0.000 1.007 311 E CA 1.802 58.254 56.400 0.087 0.000 0.809 311 E CB -0.225 29.535 29.700 0.101 0.000 0.749 311 E HN 0.635 nan 8.360 nan 0.000 0.450 312 K N 0.431 120.803 120.400 -0.046 0.000 2.057 312 K HA -0.140 4.184 4.320 0.007 0.000 0.207 312 K C 2.208 178.769 176.600 -0.065 0.000 1.049 312 K CA 1.150 57.406 56.287 -0.052 0.000 0.931 312 K CB -0.194 32.268 32.500 -0.063 0.000 0.714 312 K HN 0.136 nan 8.250 nan 0.000 0.440 313 I N 1.134 121.642 120.570 -0.103 0.000 2.127 313 I HA -0.308 3.867 4.170 0.007 0.000 0.241 313 I C 2.153 178.237 176.117 -0.056 0.000 1.075 313 I CA 1.034 62.267 61.300 -0.111 0.000 1.334 313 I CB -0.322 37.578 38.000 -0.167 0.000 1.040 313 I HN 0.120 nan 8.210 nan 0.000 0.405 314 I N 0.664 121.223 120.570 -0.019 0.000 2.142 314 I HA -0.298 3.876 4.170 0.007 0.000 0.240 314 I C 2.568 178.704 176.117 0.032 0.000 1.078 314 I CA 1.633 62.952 61.300 0.032 0.000 1.343 314 I CB -1.518 36.540 38.000 0.097 0.000 1.046 314 I HN 0.411 nan 8.210 nan 0.000 0.405 315 E N 1.271 121.485 120.200 0.024 0.000 2.171 315 E HA -0.234 4.120 4.350 0.007 0.000 0.197 315 E C 2.267 178.881 176.600 0.023 0.000 0.997 315 E CA 1.452 57.864 56.400 0.020 0.000 0.810 315 E CB -0.072 29.630 29.700 0.004 0.000 0.738 315 E HN 0.530 nan 8.360 nan 0.000 0.467 316 I N 0.333 120.908 120.570 0.009 0.000 2.406 316 I HA -0.160 4.014 4.170 0.007 0.000 0.249 316 I C 2.408 178.568 176.117 0.072 0.000 1.122 316 I CA 0.152 61.468 61.300 0.026 0.000 1.431 316 I CB -0.159 37.833 38.000 -0.012 0.000 1.087 316 I HN 0.223 nan 8.210 nan 0.000 0.424 317 L N 0.913 122.173 121.223 0.063 0.000 2.079 317 L HA -0.179 4.165 4.340 0.007 0.000 0.210 317 L C 2.242 179.173 176.870 0.102 0.000 1.081 317 L CA 2.004 56.911 54.840 0.113 0.000 0.752 317 L CB -0.544 41.564 42.059 0.081 0.000 0.896 317 L HN 0.164 nan 8.230 nan 0.000 0.433 318 E N -1.243 119.001 120.200 0.073 0.000 2.251 318 E HA 0.106 4.460 4.350 0.007 0.000 0.194 318 E C 2.059 178.695 176.600 0.060 0.000 0.964 318 E CA 1.009 57.445 56.400 0.060 0.000 0.868 318 E CB 0.098 29.826 29.700 0.048 0.000 0.828 318 E HN 0.499 nan 8.360 nan 0.000 0.481 319 S N -0.807 114.934 115.700 0.068 0.000 2.505 319 S HA 0.253 4.727 4.470 0.007 0.000 0.216 319 S C 1.517 176.178 174.600 0.101 0.000 1.018 319 S CA 0.431 58.678 58.200 0.078 0.000 0.911 319 S CB 1.062 64.312 63.200 0.083 0.000 0.818 319 S HN 0.383 nan 8.310 nan 0.000 0.497 320 G N 1.340 110.205 108.800 0.108 0.000 2.189 320 G HA2 -0.282 3.682 3.960 0.007 0.000 0.267 320 G HA3 -0.282 3.682 3.960 0.007 0.000 0.267 320 G C -0.012 174.993 174.900 0.175 0.000 0.975 320 G CA 0.866 46.042 45.100 0.127 0.000 0.644 320 G HN 0.684 nan 8.290 nan 0.000 0.537 321 H N -1.647 117.442 119.070 0.031 0.000 2.980 321 H HA 0.721 5.281 4.556 0.007 0.000 0.367 321 H C -1.299 174.035 175.328 0.009 0.000 1.206 321 H CA -0.990 55.069 56.048 0.019 0.000 1.126 321 H CB 1.590 31.362 29.762 0.016 0.000 1.838 321 H HN 0.426 nan 8.280 nan 0.000 0.552 322 L N 4.061 124.850 121.223 -0.723 0.000 2.342 322 L HA 0.451 4.795 4.340 0.007 0.000 0.276 322 L C 0.815 177.340 176.870 -0.574 0.000 0.997 322 L CA -0.152 54.411 54.840 -0.462 0.000 0.838 322 L CB 0.891 42.781 42.059 -0.282 0.000 1.224 322 L HN 0.803 nan 8.230 nan 0.000 0.416 323 R N 1.848 122.179 120.500 -0.281 0.000 2.134 323 R HA -0.264 4.081 4.340 0.007 0.000 0.248 323 R C 1.536 177.647 176.300 -0.315 0.000 1.143 323 R CA 1.995 57.979 56.100 -0.194 0.000 0.957 323 R CB -0.236 29.982 30.300 -0.137 0.000 0.867 323 R HN 0.484 nan 8.270 nan 0.000 0.441 324 K N 1.229 121.454 120.400 -0.291 0.000 2.144 324 K HA -0.153 4.171 4.320 0.007 0.000 0.209 324 K C 1.701 178.170 176.600 -0.218 0.000 1.047 324 K CA 1.437 57.564 56.287 -0.266 0.000 0.927 324 K CB -0.358 32.060 32.500 -0.137 0.000 0.716 324 K HN 0.194 nan 8.250 nan 0.000 0.454 325 L N 0.429 121.531 121.223 -0.201 0.000 2.549 325 L HA -0.135 4.209 4.340 0.007 0.000 0.229 325 L C 0.890 177.760 176.870 -0.000 0.000 1.158 325 L CA 0.791 55.562 54.840 -0.115 0.000 0.842 325 L CB -0.265 41.717 42.059 -0.129 0.000 0.952 325 L HN 0.187 nan 8.230 nan 0.000 0.452 326 D N -1.803 118.625 120.400 0.047 0.000 2.360 326 D HA 0.015 4.659 4.640 0.007 0.000 0.210 326 D C 0.975 177.496 176.300 0.369 0.000 1.047 326 D CA 0.556 54.687 54.000 0.218 0.000 0.854 326 D CB 0.210 41.191 40.800 0.303 0.000 0.936 326 D HN 0.515 nan 8.370 nan 0.000 0.514 327 H N -0.083 118.974 119.070 -0.020 0.000 2.469 327 H HA 0.328 4.889 4.556 0.007 0.000 0.286 327 H C 0.210 175.503 175.328 -0.059 0.000 1.106 327 H CA -0.339 55.693 56.048 -0.028 0.000 1.055 327 H CB 0.990 30.740 29.762 -0.019 0.000 1.618 327 H HN -0.072 nan 8.280 nan 0.000 0.559 328 I N 2.130 122.721 120.570 0.034 0.000 2.337 328 I HA -0.032 4.142 4.170 0.007 0.000 0.291 328 I C 0.734 176.822 176.117 -0.049 0.000 1.046 328 I CA -0.261 61.005 61.300 -0.057 0.000 1.324 328 I CB 1.088 39.027 38.000 -0.102 0.000 1.409 328 I HN 0.199 nan 8.210 nan 0.000 0.494 329 S N 4.996 120.657 115.700 -0.065 0.000 2.817 329 S HA -0.145 4.329 4.470 0.007 0.000 0.333 329 S C 1.399 175.960 174.600 -0.065 0.000 1.227 329 S CA 0.066 58.228 58.200 -0.063 0.000 1.027 329 S CB 0.237 63.381 63.200 -0.093 0.000 0.732 329 S HN 0.762 nan 8.310 nan 0.000 0.499 330 E N 2.929 123.110 120.200 -0.033 0.000 2.516 330 E HA -0.043 4.311 4.350 0.007 0.000 0.199 330 E C 1.341 177.929 176.600 -0.021 0.000 1.069 330 E CA 0.918 57.311 56.400 -0.013 0.000 0.876 330 E CB -0.157 29.555 29.700 0.021 0.000 0.843 330 E HN 0.645 nan 8.360 nan 0.000 0.530 331 S N -0.378 115.255 115.700 -0.112 0.000 2.503 331 S HA 0.022 4.496 4.470 0.007 0.000 0.217 331 S C 1.872 176.311 174.600 -0.269 0.000 0.999 331 S CA 0.191 58.212 58.200 -0.298 0.000 0.914 331 S CB -0.009 62.731 63.200 -0.766 0.000 0.782 331 S HN 0.153 nan 8.310 nan 0.000 0.520 332 V N 3.450 123.256 119.914 -0.179 0.000 2.278 332 V HA -0.120 4.004 4.120 0.007 0.000 0.251 332 V C -0.390 175.639 176.094 -0.109 0.000 1.062 332 V CA 2.275 64.489 62.300 -0.144 0.000 1.038 332 V CB -1.612 30.137 31.823 -0.123 0.000 0.646 332 V HN 0.406 nan 8.190 nan 0.000 0.447 333 P HA -0.082 nan 4.420 nan 0.000 0.216 333 P C 1.878 179.117 177.300 -0.101 0.000 1.153 333 P CA 1.176 64.239 63.100 -0.062 0.000 0.848 333 P CB -0.059 31.619 31.700 -0.038 0.000 0.787 334 V N -0.515 119.314 119.914 -0.141 0.000 2.358 334 V HA -0.203 3.921 4.120 0.007 0.000 0.246 334 V C 2.414 178.266 176.094 -0.405 0.000 1.047 334 V CA 1.545 63.654 62.300 -0.319 0.000 1.035 334 V CB -1.244 30.488 31.823 -0.151 0.000 0.658 334 V HN 0.071 nan 8.190 nan 0.000 0.452 335 L N -0.092 121.012 121.223 -0.199 0.000 2.083 335 L HA -0.202 4.142 4.340 0.007 0.000 0.209 335 L C 2.592 179.470 176.870 0.014 0.000 1.083 335 L CA 1.982 56.787 54.840 -0.059 0.000 0.752 335 L CB -0.525 41.475 42.059 -0.099 0.000 0.899 335 L HN 0.443 nan 8.230 nan 0.000 0.433 336 E N 0.454 120.641 120.200 -0.021 0.000 2.047 336 E HA -0.264 4.090 4.350 0.007 0.000 0.191 336 E C 2.240 178.909 176.600 0.115 0.000 0.987 336 E CA 0.995 57.417 56.400 0.036 0.000 0.799 336 E CB -0.010 29.698 29.700 0.013 0.000 0.752 336 E HN 0.223 nan 8.360 nan 0.000 0.449 337 L N 0.554 121.820 121.223 0.071 0.000 1.990 337 L HA -0.196 4.148 4.340 0.007 0.000 0.213 337 L C 2.111 179.228 176.870 0.412 0.000 1.072 337 L CA 1.861 56.807 54.840 0.176 0.000 0.755 337 L CB -0.770 41.268 42.059 -0.035 0.000 0.889 337 L HN 0.292 nan 8.230 nan 0.000 0.432 338 F N -0.720 119.385 119.950 0.258 0.000 2.134 338 F HA -0.223 4.309 4.527 0.007 0.000 0.299 338 F C 2.560 178.549 175.800 0.314 0.000 1.097 338 F CA 0.748 58.967 58.000 0.366 0.000 1.264 338 F CB -0.574 38.713 39.000 0.479 0.000 1.001 338 F HN 0.322 nan 8.300 nan 0.000 0.479 339 S N -0.434 115.492 115.700 0.376 0.000 2.603 339 S HA -0.082 4.392 4.470 0.007 0.000 0.229 339 S C 1.241 175.945 174.600 0.174 0.000 0.972 339 S CA 0.507 58.823 58.200 0.193 0.000 0.935 339 S CB -0.465 62.789 63.200 0.090 0.000 0.769 339 S HN 0.266 nan 8.310 nan 0.000 0.536 340 N N 1.347 120.208 118.700 0.268 0.000 2.446 340 N HA 0.252 4.996 4.740 0.007 0.000 0.179 340 N C 0.144 175.794 175.510 0.234 0.000 1.054 340 N CA 0.201 53.370 53.050 0.198 0.000 0.905 340 N CB -0.205 38.403 38.487 0.202 0.000 0.973 340 N HN 0.528 nan 8.380 nan 0.000 0.448 341 I N 0.946 121.746 120.570 0.383 0.000 2.517 341 I HA -0.043 4.131 4.170 0.007 0.000 0.285 341 I C 0.349 176.662 176.117 0.327 0.000 1.106 341 I CA -0.523 61.026 61.300 0.415 0.000 1.402 341 I CB 0.247 38.519 38.000 0.453 0.000 1.399 341 I HN 0.110 nan 8.210 nan 0.000 0.535 342 W N 7.080 128.507 121.300 0.211 0.000 2.264 342 W HA 0.306 4.970 4.660 0.007 0.000 0.331 342 W C 1.269 177.861 176.519 0.121 0.000 1.364 342 W CA 1.510 58.938 57.345 0.139 0.000 1.253 342 W CB 0.559 30.108 29.460 0.149 0.000 1.215 342 W HN 0.797 nan 8.180 nan 0.000 0.561 343 G N 2.848 111.457 108.800 -0.318 0.000 2.232 343 G HA2 -0.133 3.831 3.960 0.007 0.000 0.226 343 G HA3 -0.133 3.831 3.960 0.007 0.000 0.226 343 G C -0.170 174.654 174.900 -0.126 0.000 0.996 343 G CA -0.155 44.842 45.100 -0.172 0.000 0.626 343 G HN 1.297 nan 8.290 nan 0.000 0.509 344 A N 0.552 123.329 122.820 -0.072 0.000 2.271 344 A HA 0.867 5.191 4.320 0.007 0.000 0.317 344 A C 0.728 178.230 177.584 -0.137 0.000 1.245 344 A CA 0.900 52.871 52.037 -0.110 0.000 0.857 344 A CB 1.072 20.075 19.000 0.006 0.000 1.175 344 A HN 1.621 nan 8.150 nan 0.000 0.512 345 G N 0.132 108.822 108.800 -0.184 0.000 2.828 345 G HA2 0.435 4.399 3.960 0.007 0.000 0.244 345 G HA3 0.435 4.399 3.960 0.007 0.000 0.244 345 G C 1.119 175.943 174.900 -0.125 0.000 1.365 345 G CA 0.506 45.514 45.100 -0.153 0.000 1.041 345 G HN 1.031 nan 8.290 nan 0.000 0.560 346 T N -1.506 112.984 114.554 -0.106 0.000 2.867 346 T HA -0.039 4.315 4.350 0.007 0.000 0.268 346 T C 1.947 176.592 174.700 -0.091 0.000 1.057 346 T CA 1.252 63.305 62.100 -0.079 0.000 1.136 346 T CB -0.080 68.743 68.868 -0.075 0.000 0.874 346 T HN 0.235 nan 8.240 nan 0.000 0.466 347 K N 1.104 121.432 120.400 -0.120 0.000 2.057 347 K HA 0.005 4.329 4.320 0.007 0.000 0.206 347 K C 2.542 179.031 176.600 -0.186 0.000 1.050 347 K CA 1.575 57.789 56.287 -0.121 0.000 0.935 347 K CB -1.116 31.315 32.500 -0.116 0.000 0.715 347 K HN 0.460 nan 8.250 nan 0.000 0.439 348 T N 1.418 115.790 114.554 -0.303 0.000 2.777 348 T HA -0.068 4.286 4.350 0.007 0.000 0.266 348 T C 1.990 176.308 174.700 -0.637 0.000 1.040 348 T CA 1.336 63.070 62.100 -0.609 0.000 1.141 348 T CB -0.183 68.212 68.868 -0.789 0.000 0.868 348 T HN 0.299 nan 8.240 nan 0.000 0.444 349 A N 1.321 123.992 122.820 -0.248 0.000 1.902 349 A HA -0.171 4.153 4.320 0.007 0.000 0.217 349 A C 2.267 180.028 177.584 0.294 0.000 1.181 349 A CA 1.819 53.966 52.037 0.184 0.000 0.623 349 A CB -0.722 18.425 19.000 0.245 0.000 0.818 349 A HN 0.553 nan 8.150 nan 0.000 0.443 350 Q N -1.110 118.753 119.800 0.106 0.000 2.167 350 Q HA -0.137 4.207 4.340 0.007 0.000 0.202 350 Q C 2.058 178.163 176.000 0.175 0.000 0.970 350 Q CA 1.493 57.375 55.803 0.132 0.000 0.855 350 Q CB -0.167 28.591 28.738 0.033 0.000 0.911 350 Q HN 0.751 nan 8.270 nan 0.000 0.438 351 M N -0.655 118.982 119.600 0.062 0.000 2.077 351 M HA -0.170 4.314 4.480 0.007 0.000 0.261 351 M C 1.321 177.785 176.300 0.273 0.000 1.070 351 M CA 1.476 56.821 55.300 0.076 0.000 1.125 351 M CB -0.207 32.347 32.600 -0.077 0.000 1.339 351 M HN 0.310 nan 8.290 nan 0.000 0.409 352 W N -0.035 121.394 121.300 0.217 0.000 2.338 352 W HA -0.241 4.423 4.660 0.007 0.000 0.304 352 W C 2.355 179.125 176.519 0.418 0.000 1.212 352 W CA 1.244 58.780 57.345 0.319 0.000 1.264 352 W CB -1.665 27.792 29.460 -0.006 0.000 1.142 352 W HN 0.404 nan 8.180 nan 0.000 0.512 353 Y N 1.459 122.115 120.300 0.592 0.000 2.181 353 Y HA -0.267 4.287 4.550 0.007 0.000 0.288 353 Y C 2.507 178.531 175.900 0.206 0.000 1.146 353 Y CA 2.149 60.500 58.100 0.417 0.000 1.164 353 Y CB -0.434 38.207 38.460 0.302 0.000 0.982 353 Y HN -0.148 nan 8.280 nan 0.000 0.515 354 Q N 0.062 120.055 119.800 0.321 0.000 2.297 354 Q HA -0.154 4.190 4.340 0.007 0.000 0.204 354 Q C 1.763 177.777 176.000 0.023 0.000 0.962 354 Q CA 1.254 57.151 55.803 0.157 0.000 0.879 354 Q CB -0.245 28.582 28.738 0.149 0.000 0.947 354 Q HN 0.679 nan 8.270 nan 0.000 0.462 355 Q N -0.913 118.899 119.800 0.020 0.000 2.482 355 Q HA 0.074 4.418 4.340 0.007 0.000 0.209 355 Q C 0.780 176.533 176.000 -0.411 0.000 0.961 355 Q CA 0.554 56.258 55.803 -0.165 0.000 0.945 355 Q CB 0.388 29.048 28.738 -0.129 0.000 1.012 355 Q HN 0.542 nan 8.270 nan 0.000 0.515 356 G N 0.329 108.948 108.800 -0.302 0.000 2.213 356 G HA2 -0.268 3.696 3.960 0.007 0.000 0.236 356 G HA3 -0.268 3.696 3.960 0.007 0.000 0.236 356 G C 0.050 174.786 174.900 -0.274 0.000 0.991 356 G CA -0.402 44.492 45.100 -0.343 0.000 0.629 356 G HN 0.311 nan 8.290 nan 0.000 0.517 357 F N 0.509 120.470 119.950 0.018 0.000 2.589 357 F HA 0.496 5.027 4.527 0.007 0.000 0.352 357 F C 1.879 177.824 175.800 0.241 0.000 1.168 357 F CA 0.202 58.257 58.000 0.090 0.000 1.353 357 F CB 0.501 39.501 39.000 -0.001 0.000 1.116 357 F HN -0.081 nan 8.300 nan 0.000 0.608 358 R N -0.144 120.629 120.500 0.456 0.000 2.551 358 R HA 0.117 4.461 4.340 0.007 0.000 0.316 358 R C -0.595 175.806 176.300 0.169 0.000 0.934 358 R CA 0.230 56.465 56.100 0.224 0.000 1.117 358 R CB 0.520 30.852 30.300 0.053 0.000 1.626 358 R HN 0.654 nan 8.270 nan 0.000 0.513 359 S N -1.038 114.826 115.700 0.273 0.000 2.627 359 S HA 0.442 4.917 4.470 0.007 0.000 0.283 359 S C 1.015 175.695 174.600 0.134 0.000 1.127 359 S CA -0.844 57.444 58.200 0.145 0.000 0.863 359 S CB 1.593 64.816 63.200 0.038 0.000 1.121 359 S HN -0.030 nan 8.310 nan 0.000 0.479 360 L N 0.343 121.567 121.223 0.002 0.000 2.131 360 L HA -0.067 4.277 4.340 0.007 0.000 0.210 360 L C 2.772 179.528 176.870 -0.189 0.000 1.092 360 L CA 1.836 56.594 54.840 -0.136 0.000 0.759 360 L CB -0.601 41.290 42.059 -0.280 0.000 0.903 360 L HN 0.846 nan 8.230 nan 0.000 0.435 361 E N 0.738 120.859 120.200 -0.132 0.000 2.072 361 E HA -0.213 4.141 4.350 0.007 0.000 0.191 361 E C 1.664 178.170 176.600 -0.157 0.000 0.985 361 E CA 1.458 57.781 56.400 -0.129 0.000 0.801 361 E CB -0.076 29.577 29.700 -0.078 0.000 0.750 361 E HN 0.326 nan 8.360 nan 0.000 0.452 362 D N 0.133 120.462 120.400 -0.118 0.000 2.104 362 D HA -0.168 4.476 4.640 0.007 0.000 0.194 362 D C 1.899 177.893 176.300 -0.509 0.000 0.994 362 D CA 1.203 55.132 54.000 -0.119 0.000 0.830 362 D CB -0.173 40.698 40.800 0.118 0.000 0.959 362 D HN 0.246 nan 8.370 nan 0.000 0.452 363 I N 0.587 120.746 120.570 -0.684 0.000 2.113 363 I HA -0.185 3.989 4.170 0.007 0.000 0.238 363 I C 2.502 178.217 176.117 -0.671 0.000 1.070 363 I CA 0.867 61.539 61.300 -1.047 0.000 1.332 363 I CB -1.079 36.262 38.000 -1.098 0.000 1.044 363 I HN 0.051 nan 8.210 nan 0.000 0.402 364 R N 1.057 121.299 120.500 -0.430 0.000 2.113 364 R HA -0.234 4.110 4.340 0.007 0.000 0.244 364 R C 2.552 178.706 176.300 -0.245 0.000 1.142 364 R CA 2.745 58.673 56.100 -0.287 0.000 0.953 364 R CB 0.005 30.181 30.300 -0.206 0.000 0.860 364 R HN 0.596 nan 8.270 nan 0.000 0.438 365 S N -0.673 114.889 115.700 -0.231 0.000 2.339 365 S HA -0.063 4.411 4.470 0.007 0.000 0.213 365 S C 1.949 176.450 174.600 -0.164 0.000 1.033 365 S CA 0.248 58.352 58.200 -0.160 0.000 0.950 365 S CB -0.306 62.831 63.200 -0.104 0.000 0.893 365 S HN 0.403 nan 8.310 nan 0.000 0.492 366 Q N 1.961 121.652 119.800 -0.182 0.000 1.946 366 Q HA 0.320 4.664 4.340 0.007 0.000 0.199 366 Q C 1.311 177.184 176.000 -0.211 0.000 0.979 366 Q CA 0.779 56.529 55.803 -0.089 0.000 0.834 366 Q CB -0.674 28.191 28.738 0.211 0.000 0.899 366 Q HN 0.689 nan 8.270 nan 0.000 0.431 367 A N 1.708 124.078 122.820 -0.750 0.000 2.615 367 A HA 0.075 4.399 4.320 0.007 0.000 0.230 367 A C 0.188 177.593 177.584 -0.297 0.000 1.062 367 A CA 0.380 51.956 52.037 -0.767 0.000 0.758 367 A CB -0.008 17.970 19.000 -1.702 0.000 0.995 367 A HN 0.390 nan 8.150 nan 0.000 0.511 368 S N 1.422 117.105 115.700 -0.027 0.000 2.475 368 S HA 0.635 5.109 4.470 0.007 0.000 0.281 368 S C -0.499 174.186 174.600 0.142 0.000 1.198 368 S CA -0.607 57.629 58.200 0.060 0.000 1.063 368 S CB 0.368 63.639 63.200 0.117 0.000 0.972 368 S HN 0.534 nan 8.310 nan 0.000 0.486 369 L N 3.117 124.387 121.223 0.079 0.000 2.346 369 L HA 0.544 4.888 4.340 0.007 0.000 0.276 369 L C 0.863 177.797 176.870 0.106 0.000 1.006 369 L CA -0.843 54.079 54.840 0.137 0.000 0.817 369 L CB 2.285 44.380 42.059 0.059 0.000 1.272 369 L HN 0.899 nan 8.230 nan 0.000 0.421 370 T N -2.354 112.275 114.554 0.125 0.000 2.813 370 T HA 0.078 4.432 4.350 0.007 0.000 0.297 370 T C 1.187 175.945 174.700 0.096 0.000 1.036 370 T CA -0.220 61.937 62.100 0.095 0.000 1.044 370 T CB 0.933 69.856 68.868 0.091 0.000 0.993 370 T HN 0.650 nan 8.240 nan 0.000 0.535 371 T N 1.302 115.905 114.554 0.082 0.000 2.699 371 T HA -0.189 4.165 4.350 0.007 0.000 0.268 371 T C 2.108 176.870 174.700 0.105 0.000 1.036 371 T CA 2.027 64.172 62.100 0.075 0.000 1.147 371 T CB -0.375 68.531 68.868 0.064 0.000 0.862 371 T HN 0.703 nan 8.240 nan 0.000 0.446 372 Q N 0.838 120.731 119.800 0.154 0.000 2.046 372 Q HA -0.122 4.222 4.340 0.007 0.000 0.200 372 Q C 2.621 178.786 176.000 0.275 0.000 0.975 372 Q CA 1.230 57.175 55.803 0.237 0.000 0.836 372 Q CB -0.283 28.694 28.738 0.399 0.000 0.896 372 Q HN 0.637 nan 8.270 nan 0.000 0.428 373 Q N 0.531 120.482 119.800 0.250 0.000 2.135 373 Q HA -0.170 4.174 4.340 0.007 0.000 0.204 373 Q C 2.148 178.259 176.000 0.185 0.000 0.981 373 Q CA 1.311 57.270 55.803 0.259 0.000 0.856 373 Q CB -0.312 28.583 28.738 0.262 0.000 0.902 373 Q HN 0.385 nan 8.270 nan 0.000 0.425 374 A N 1.086 123.975 122.820 0.114 0.000 1.902 374 A HA -0.163 4.161 4.320 0.007 0.000 0.217 374 A C 2.058 179.652 177.584 0.017 0.000 1.181 374 A CA 1.131 53.190 52.037 0.036 0.000 0.623 374 A CB -0.550 18.457 19.000 0.012 0.000 0.818 374 A HN 0.303 nan 8.150 nan 0.000 0.443 375 I N -0.484 120.124 120.570 0.063 0.000 2.252 375 I HA -0.163 4.011 4.170 0.007 0.000 0.245 375 I C 2.701 178.887 176.117 0.116 0.000 1.102 375 I CA 1.050 62.383 61.300 0.054 0.000 1.385 375 I CB -0.707 37.348 38.000 0.092 0.000 1.064 375 I HN 0.400 nan 8.210 nan 0.000 0.414 376 G N 1.147 110.097 108.800 0.250 0.000 2.442 376 G HA2 -0.259 3.705 3.960 0.007 0.000 0.219 376 G HA3 -0.259 3.705 3.960 0.007 0.000 0.219 376 G C 1.659 176.699 174.900 0.234 0.000 1.141 376 G CA 0.570 45.899 45.100 0.380 0.000 0.763 376 G HN 0.246 nan 8.290 nan 0.000 0.554 377 L N 1.330 122.639 121.223 0.142 0.000 2.072 377 L HA 0.096 4.440 4.340 0.007 0.000 0.205 377 L C 2.856 179.701 176.870 -0.041 0.000 1.079 377 L CA 2.408 57.297 54.840 0.083 0.000 0.752 377 L CB -0.459 41.596 42.059 -0.006 0.000 0.906 377 L HN 0.416 nan 8.230 nan 0.000 0.436 378 K N -2.270 118.018 120.400 -0.186 0.000 2.362 378 K HA -0.150 4.174 4.320 0.007 0.000 0.200 378 K C 0.598 176.886 176.600 -0.520 0.000 1.046 378 K CA 1.477 57.547 56.287 -0.361 0.000 0.952 378 K CB -0.341 31.865 32.500 -0.491 0.000 0.753 378 K HN 0.433 nan 8.250 nan 0.000 0.466 379 H N -0.614 118.257 119.070 -0.333 0.000 2.475 379 H HA 0.062 4.622 4.556 0.007 0.000 0.276 379 H C 0.316 175.301 175.328 -0.573 0.000 1.126 379 H CA -0.579 55.076 56.048 -0.654 0.000 1.023 379 H CB -0.098 28.832 29.762 -1.386 0.000 1.669 379 H HN 0.244 nan 8.280 nan 0.000 0.573 380 Y N 2.102 122.287 120.300 -0.191 0.000 1.993 380 Y HA -0.364 4.190 4.550 0.007 0.000 0.267 380 Y C 2.362 178.279 175.900 0.028 0.000 1.155 380 Y CA 2.356 60.444 58.100 -0.019 0.000 1.105 380 Y CB -0.110 38.359 38.460 0.015 0.000 0.960 380 Y HN 0.071 nan 8.280 nan 0.000 0.486 381 S N 0.334 116.179 115.700 0.242 0.000 2.359 381 S HA -0.250 4.224 4.470 0.007 0.000 0.223 381 S C 1.548 176.190 174.600 0.071 0.000 1.039 381 S CA 1.601 59.897 58.200 0.160 0.000 1.042 381 S CB -0.642 62.657 63.200 0.165 0.000 0.915 381 S HN 0.559 nan 8.310 nan 0.000 0.439 382 D N 0.660 121.090 120.400 0.051 0.000 2.158 382 D HA -0.071 4.573 4.640 0.007 0.000 0.197 382 D C 1.361 177.806 176.300 0.242 0.000 0.995 382 D CA 0.860 54.917 54.000 0.095 0.000 0.846 382 D CB -0.304 40.534 40.800 0.064 0.000 0.941 382 D HN 0.317 nan 8.370 nan 0.000 0.456 383 F N 0.017 119.973 119.950 0.009 0.000 2.661 383 F HA 0.119 4.650 4.527 0.007 0.000 0.298 383 F C 2.060 177.825 175.800 -0.058 0.000 1.137 383 F CA 0.145 58.130 58.000 -0.025 0.000 1.454 383 F CB -0.553 38.444 39.000 -0.005 0.000 1.103 383 F HN 0.007 nan 8.300 nan 0.000 0.577 384 L N -1.012 120.262 121.223 0.085 0.000 2.554 384 L HA 0.078 4.422 4.340 0.007 0.000 0.225 384 L C 0.577 177.474 176.870 0.044 0.000 1.104 384 L CA 0.208 55.055 54.840 0.011 0.000 0.866 384 L CB -0.067 41.948 42.059 -0.072 0.000 1.047 384 L HN -0.231 nan 8.230 nan 0.000 0.468 385 E N 1.753 121.996 120.200 0.071 0.000 2.223 385 E HA 0.174 4.528 4.350 0.007 0.000 0.282 385 E C -0.231 176.404 176.600 0.058 0.000 1.046 385 E CA 0.019 56.456 56.400 0.063 0.000 0.857 385 E CB 0.755 30.497 29.700 0.070 0.000 1.055 385 E HN 0.129 nan 8.360 nan 0.000 0.409 386 R N 2.873 123.400 120.500 0.044 0.000 2.347 386 R HA 0.200 4.544 4.340 0.007 0.000 0.304 386 R C 0.772 177.096 176.300 0.040 0.000 1.072 386 R CA -0.229 55.894 56.100 0.037 0.000 0.980 386 R CB 0.450 30.769 30.300 0.031 0.000 0.986 386 R HN 0.491 nan 8.270 nan 0.000 0.448 387 M N 2.579 122.203 119.600 0.040 0.000 2.240 387 M HA 0.376 4.860 4.480 0.007 0.000 0.333 387 M C -2.315 174.013 176.300 0.046 0.000 1.110 387 M CA -1.643 53.682 55.300 0.043 0.000 1.173 387 M CB 0.471 33.096 32.600 0.041 0.000 1.458 387 M HN 0.158 nan 8.290 nan 0.000 0.458 388 P HA 0.105 nan 4.420 nan 0.000 0.269 388 P C -0.070 177.272 177.300 0.069 0.000 1.215 388 P CA -0.252 62.877 63.100 0.048 0.000 0.780 388 P CB 0.520 32.244 31.700 0.041 0.000 0.898 389 R N 1.730 122.278 120.500 0.080 0.000 2.105 389 R HA -0.217 4.127 4.340 0.007 0.000 0.239 389 R C 1.303 177.705 176.300 0.170 0.000 1.135 389 R CA 1.833 58.017 56.100 0.141 0.000 0.967 389 R CB -0.235 30.117 30.300 0.087 0.000 0.861 389 R HN 0.423 nan 8.270 nan 0.000 0.442 390 E N 0.500 120.762 120.200 0.104 0.000 2.085 390 E HA -0.221 4.133 4.350 0.007 0.000 0.194 390 E C 1.695 178.334 176.600 0.065 0.000 0.994 390 E CA 1.554 58.006 56.400 0.085 0.000 0.801 390 E CB -0.185 29.547 29.700 0.053 0.000 0.743 390 E HN 0.484 nan 8.360 nan 0.000 0.453 391 E N -0.155 120.078 120.200 0.055 0.000 2.150 391 E HA -0.125 4.229 4.350 0.007 0.000 0.193 391 E C 1.892 178.505 176.600 0.021 0.000 0.985 391 E CA 0.824 57.247 56.400 0.039 0.000 0.814 391 E CB -0.049 29.675 29.700 0.041 0.000 0.752 391 E HN 0.269 nan 8.360 nan 0.000 0.466 392 A N 0.210 123.042 122.820 0.019 0.000 1.898 392 A HA -0.147 4.177 4.320 0.007 0.000 0.216 392 A C 2.333 179.788 177.584 -0.215 0.000 1.181 392 A CA 1.841 53.830 52.037 -0.080 0.000 0.620 392 A CB -0.835 18.153 19.000 -0.020 0.000 0.819 392 A HN 0.285 nan 8.150 nan 0.000 0.442 393 T N 0.285 114.779 114.554 -0.099 0.000 2.684 393 T HA -0.173 4.181 4.350 0.007 0.000 0.267 393 T C 1.738 176.395 174.700 -0.072 0.000 1.036 393 T CA 1.749 63.799 62.100 -0.084 0.000 1.148 393 T CB -0.330 68.595 68.868 0.095 0.000 0.863 393 T HN 0.664 nan 8.240 nan 0.000 0.436 394 E N 0.555 120.736 120.200 -0.031 0.000 2.077 394 E HA -0.075 4.279 4.350 0.007 0.000 0.193 394 E C 2.211 178.776 176.600 -0.058 0.000 0.989 394 E CA 0.975 57.355 56.400 -0.034 0.000 0.800 394 E CB -0.318 29.376 29.700 -0.010 0.000 0.746 394 E HN 0.483 nan 8.360 nan 0.000 0.452 395 I N 1.159 121.718 120.570 -0.018 0.000 2.286 395 I HA -0.257 3.917 4.170 0.007 0.000 0.248 395 I C 2.695 178.806 176.117 -0.010 0.000 1.115 395 I CA 1.103 62.436 61.300 0.056 0.000 1.392 395 I CB -0.236 37.856 38.000 0.154 0.000 1.065 395 I HN 0.157 nan 8.210 nan 0.000 0.418 396 E N 0.680 120.828 120.200 -0.086 0.000 2.077 396 E HA -0.260 4.094 4.350 0.007 0.000 0.193 396 E C 2.160 178.727 176.600 -0.056 0.000 0.989 396 E CA 1.113 57.461 56.400 -0.087 0.000 0.800 396 E CB 0.117 29.700 29.700 -0.196 0.000 0.746 396 E HN 0.411 nan 8.360 nan 0.000 0.452 397 Q N 0.072 119.829 119.800 -0.072 0.000 2.119 397 Q HA -0.099 4.245 4.340 0.007 0.000 0.201 397 Q C 2.242 178.181 176.000 -0.102 0.000 0.972 397 Q CA 1.694 57.459 55.803 -0.063 0.000 0.847 397 Q CB -0.619 28.086 28.738 -0.055 0.000 0.903 397 Q HN 0.326 nan 8.270 nan 0.000 0.433 398 T N 1.049 115.492 114.554 -0.185 0.000 2.622 398 T HA -0.111 4.243 4.350 0.007 0.000 0.266 398 T C 2.118 176.687 174.700 -0.219 0.000 1.047 398 T CA 1.610 63.509 62.100 -0.335 0.000 1.159 398 T CB -0.431 67.959 68.868 -0.798 0.000 0.863 398 T HN 0.043 nan 8.240 nan 0.000 0.422 399 V N 1.554 121.399 119.914 -0.116 0.000 2.287 399 V HA -0.258 3.866 4.120 0.007 0.000 0.248 399 V C 2.661 178.780 176.094 0.041 0.000 1.053 399 V CA 2.110 64.427 62.300 0.027 0.000 1.027 399 V CB -0.741 31.152 31.823 0.118 0.000 0.646 399 V HN 0.500 nan 8.190 nan 0.000 0.447 400 Q N -0.009 119.806 119.800 0.024 0.000 2.124 400 Q HA -0.262 4.082 4.340 0.007 0.000 0.202 400 Q C 2.362 178.380 176.000 0.031 0.000 0.977 400 Q CA 2.077 57.903 55.803 0.039 0.000 0.850 400 Q CB -0.142 28.613 28.738 0.028 0.000 0.901 400 Q HN 0.640 nan 8.270 nan 0.000 0.429 401 K N -0.329 120.068 120.400 -0.005 0.000 2.002 401 K HA -0.142 4.182 4.320 0.007 0.000 0.209 401 K C 1.950 178.559 176.600 0.015 0.000 1.048 401 K CA 1.270 57.550 56.287 -0.012 0.000 0.930 401 K CB -0.290 32.181 32.500 -0.049 0.000 0.714 401 K HN 0.256 nan 8.250 nan 0.000 0.438 402 A N 0.780 123.615 122.820 0.024 0.000 2.019 402 A HA -0.086 4.238 4.320 0.007 0.000 0.219 402 A C 2.207 179.931 177.584 0.234 0.000 1.164 402 A CA 1.822 53.916 52.037 0.095 0.000 0.644 402 A CB -0.595 18.461 19.000 0.094 0.000 0.805 402 A HN 0.516 nan 8.150 nan 0.000 0.449 403 A N -0.737 122.197 122.820 0.190 0.000 1.930 403 A HA -0.103 4.221 4.320 0.007 0.000 0.215 403 A C 2.030 179.757 177.584 0.238 0.000 1.176 403 A CA 1.258 53.441 52.037 0.243 0.000 0.632 403 A CB -0.417 18.678 19.000 0.158 0.000 0.819 403 A HN 0.615 nan 8.150 nan 0.000 0.445 404 Q N -0.478 119.402 119.800 0.133 0.000 2.369 404 Q HA 0.048 4.392 4.340 0.007 0.000 0.206 404 Q C 2.004 178.039 176.000 0.057 0.000 0.963 404 Q CA 0.774 56.630 55.803 0.088 0.000 0.894 404 Q CB -0.280 28.482 28.738 0.040 0.000 0.965 404 Q HN 0.662 nan 8.270 nan 0.000 0.475 405 A N -0.364 122.471 122.820 0.025 0.000 2.168 405 A HA -0.050 4.274 4.320 0.007 0.000 0.215 405 A C 1.207 178.627 177.584 -0.273 0.000 1.152 405 A CA 0.732 52.684 52.037 -0.142 0.000 0.716 405 A CB -0.174 18.686 19.000 -0.234 0.000 0.794 405 A HN 0.283 nan 8.150 nan 0.000 0.465 406 F N -1.107 118.856 119.950 0.021 0.000 2.694 406 F HA 0.300 4.831 4.527 0.007 0.000 0.292 406 F C 0.621 176.442 175.800 0.035 0.000 1.121 406 F CA 0.134 58.150 58.000 0.026 0.000 1.352 406 F CB 0.626 39.646 39.000 0.033 0.000 1.107 406 F HN 0.204 nan 8.300 nan 0.000 0.597 407 N N -0.809 118.015 118.700 0.207 0.000 2.864 407 N HA -0.017 4.727 4.740 0.007 0.000 0.247 407 N C 0.324 175.907 175.510 0.123 0.000 1.071 407 N CA 0.593 53.740 53.050 0.162 0.000 1.056 407 N CB 1.282 39.897 38.487 0.214 0.000 1.661 407 N HN -0.048 nan 8.380 nan 0.000 0.570 408 S N 1.025 116.773 115.700 0.079 0.000 2.453 408 S HA 0.021 4.495 4.470 0.007 0.000 0.231 408 S C 1.696 176.298 174.600 0.003 0.000 1.005 408 S CA 1.296 59.518 58.200 0.036 0.000 0.949 408 S CB -0.113 63.099 63.200 0.019 0.000 0.774 408 S HN 0.595 nan 8.310 nan 0.000 0.510 409 G N 1.522 110.331 108.800 0.015 0.000 2.430 409 G HA2 0.216 4.180 3.960 0.007 0.000 0.216 409 G HA3 0.216 4.180 3.960 0.007 0.000 0.216 409 G C 0.546 175.213 174.900 -0.389 0.000 1.146 409 G CA -0.286 44.681 45.100 -0.222 0.000 0.793 409 G HN 0.490 nan 8.290 nan 0.000 0.537 410 L N 0.792 121.966 121.223 -0.080 0.000 2.615 410 L HA 0.027 4.371 4.340 0.007 0.000 0.284 410 L C -0.087 176.749 176.870 -0.057 0.000 1.237 410 L CA -0.342 54.496 54.840 -0.004 0.000 0.905 410 L CB 0.466 42.608 42.059 0.138 0.000 1.149 410 L HN 0.070 nan 8.230 nan 0.000 0.499 411 L N 4.303 125.484 121.223 -0.070 0.000 2.272 411 L HA 0.339 4.683 4.340 0.007 0.000 0.289 411 L C -0.595 176.310 176.870 0.057 0.000 1.032 411 L CA 0.303 55.121 54.840 -0.036 0.000 0.810 411 L CB 1.194 43.183 42.059 -0.117 0.000 1.205 411 L HN 0.611 nan 8.230 nan 0.000 0.422 412 C N 4.176 123.529 119.300 0.089 0.000 2.345 412 C HA 0.765 5.229 4.460 0.007 0.000 0.323 412 C C -0.375 174.705 174.990 0.151 0.000 1.276 412 C CA -0.942 58.154 59.018 0.129 0.000 1.543 412 C CB 1.116 28.920 27.740 0.106 0.000 2.211 412 C HN 0.517 nan 8.230 nan 0.000 0.493 413 V N 3.242 123.277 119.914 0.202 0.000 2.525 413 V HA 0.638 4.762 4.120 0.007 0.000 0.299 413 V C 0.284 176.490 176.094 0.187 0.000 1.034 413 V CA -0.410 62.014 62.300 0.207 0.000 0.863 413 V CB 1.679 33.667 31.823 0.275 0.000 0.999 413 V HN 1.022 nan 8.190 nan 0.000 0.423 414 A N 3.721 126.614 122.820 0.122 0.000 2.404 414 A HA 0.533 4.857 4.320 0.007 0.000 0.273 414 A C 0.401 178.085 177.584 0.166 0.000 1.144 414 A CA -0.039 52.027 52.037 0.047 0.000 0.806 414 A CB -0.002 18.816 19.000 -0.303 0.000 1.080 414 A HN 0.938 nan 8.150 nan 0.000 0.509 415 C N 1.557 120.886 119.300 0.049 0.000 2.451 415 C HA 0.872 5.336 4.460 0.007 0.000 0.102 415 C C 2.017 176.948 174.990 -0.098 0.000 2.708 415 C CA 0.501 59.513 59.018 -0.009 0.000 1.944 415 C CB -0.666 27.051 27.740 -0.038 0.000 2.859 415 C HN 1.620 nan 8.230 nan 0.000 0.331 416 G N 1.223 109.876 108.800 -0.246 0.000 2.602 416 G HA2 -0.365 3.599 3.960 0.007 0.000 0.317 416 G HA3 -0.365 3.599 3.960 0.007 0.000 0.317 416 G C 1.176 176.014 174.900 -0.104 0.000 1.327 416 G CA 1.788 46.753 45.100 -0.225 0.000 0.971 416 G HN 1.534 nan 8.290 nan 0.000 0.540 417 S N -1.303 114.351 115.700 -0.076 0.000 2.419 417 S HA -0.166 4.308 4.470 0.007 0.000 0.235 417 S C 1.999 176.591 174.600 -0.013 0.000 1.019 417 S CA 2.186 60.361 58.200 -0.042 0.000 0.982 417 S CB -0.381 62.805 63.200 -0.024 0.000 0.789 417 S HN 1.010 nan 8.310 nan 0.000 0.490 418 Y N 2.619 122.867 120.300 -0.087 0.000 2.114 418 Y HA -0.007 4.547 4.550 0.007 0.000 0.284 418 Y C 2.754 178.620 175.900 -0.056 0.000 1.143 418 Y CA 1.840 59.904 58.100 -0.061 0.000 1.135 418 Y CB -0.425 38.005 38.460 -0.050 0.000 0.980 418 Y HN 0.218 nan 8.280 nan 0.000 0.499 419 R N 0.370 120.869 120.500 -0.003 0.000 2.189 419 R HA -0.040 4.304 4.340 0.007 0.000 0.223 419 R C 1.823 178.032 176.300 -0.152 0.000 1.092 419 R CA 0.906 56.957 56.100 -0.083 0.000 0.989 419 R CB -0.106 30.205 30.300 0.019 0.000 0.876 419 R HN 0.278 nan 8.270 nan 0.000 0.457 420 R N -0.357 120.057 120.500 -0.144 0.000 2.323 420 R HA 0.065 4.409 4.340 0.007 0.000 0.198 420 R C 0.657 176.852 176.300 -0.175 0.000 0.988 420 R CA 0.660 56.663 56.100 -0.162 0.000 1.041 420 R CB 0.274 30.483 30.300 -0.151 0.000 0.926 420 R HN 0.470 nan 8.270 nan 0.000 0.476 421 G N 1.920 110.588 108.800 -0.220 0.000 2.160 421 G HA2 -0.260 3.704 3.960 0.007 0.000 0.251 421 G HA3 -0.260 3.704 3.960 0.007 0.000 0.251 421 G C -0.059 174.742 174.900 -0.166 0.000 1.008 421 G CA 0.000 44.965 45.100 -0.225 0.000 0.724 421 G HN 0.100 nan 8.290 nan 0.000 0.514 422 K N -0.244 120.075 120.400 -0.134 0.000 2.219 422 K HA 0.596 4.920 4.320 0.007 0.000 0.258 422 K C 1.488 178.052 176.600 -0.060 0.000 1.008 422 K CA 0.198 56.439 56.287 -0.077 0.000 0.928 422 K CB 0.755 33.229 32.500 -0.044 0.000 0.983 422 K HN 0.468 nan 8.250 nan 0.000 0.484 423 A N 0.797 123.598 122.820 -0.032 0.000 2.132 423 A HA -0.002 4.322 4.320 0.007 0.000 0.213 423 A C 0.668 178.261 177.584 0.015 0.000 1.154 423 A CA 1.121 53.151 52.037 -0.012 0.000 0.753 423 A CB -0.135 18.859 19.000 -0.010 0.000 0.826 423 A HN 0.735 nan 8.150 nan 0.000 0.469 424 T N -3.890 110.676 114.554 0.019 0.000 2.909 424 T HA 0.561 4.915 4.350 0.007 0.000 0.299 424 T C -0.993 173.729 174.700 0.036 0.000 1.073 424 T CA -0.808 61.311 62.100 0.033 0.000 0.999 424 T CB 1.383 70.267 68.868 0.027 0.000 1.098 424 T HN 0.125 nan 8.240 nan 0.000 0.477 425 C N 2.019 121.345 119.300 0.044 0.000 2.441 425 C HA 0.764 5.228 4.460 0.007 0.000 0.318 425 C C 1.910 176.908 174.990 0.014 0.000 1.222 425 C CA -0.325 58.714 59.018 0.035 0.000 1.474 425 C CB 0.983 28.761 27.740 0.063 0.000 2.125 425 C HN 1.218 nan 8.230 nan 0.000 0.479 426 G N 1.556 110.354 108.800 -0.003 0.000 2.408 426 G HA2 0.064 4.028 3.960 0.007 0.000 0.217 426 G HA3 0.064 4.028 3.960 0.007 0.000 0.217 426 G C 0.286 175.156 174.900 -0.050 0.000 1.150 426 G CA 1.541 46.632 45.100 -0.016 0.000 0.776 426 G HN 0.875 nan 8.290 nan 0.000 0.542 427 D N -2.045 118.318 120.400 -0.062 0.000 2.921 427 D HA 0.434 5.078 4.640 0.007 0.000 0.329 427 D C -1.253 175.001 176.300 -0.078 0.000 1.293 427 D CA -0.695 53.248 54.000 -0.095 0.000 0.964 427 D CB 1.220 41.938 40.800 -0.137 0.000 1.435 427 D HN 0.018 nan 8.370 nan 0.000 0.548 428 V N -0.046 119.815 119.914 -0.089 0.000 2.577 428 V HA 0.470 4.594 4.120 0.007 0.000 0.303 428 V C -1.465 174.573 176.094 -0.093 0.000 1.042 428 V CA -0.786 61.461 62.300 -0.089 0.000 0.872 428 V CB 1.549 33.333 31.823 -0.066 0.000 0.998 428 V HN 0.517 nan 8.190 nan 0.000 0.423 429 D N 3.300 123.595 120.400 -0.175 0.000 2.440 429 D HA 0.566 5.210 4.640 0.007 0.000 0.239 429 D C -0.597 175.689 176.300 -0.024 0.000 1.084 429 D CA -0.262 53.579 54.000 -0.265 0.000 0.843 429 D CB 2.096 42.283 40.800 -1.022 0.000 1.097 429 D HN 0.314 nan 8.370 nan 0.000 0.531 430 V N 2.926 123.000 119.914 0.266 0.000 2.483 430 V HA 0.390 4.514 4.120 0.007 0.000 0.295 430 V C -0.180 176.206 176.094 0.486 0.000 1.035 430 V CA -0.927 61.558 62.300 0.309 0.000 0.896 430 V CB 1.753 33.709 31.823 0.221 0.000 0.986 430 V HN 0.501 nan 8.190 nan 0.000 0.447 431 L N 6.012 127.488 121.223 0.421 0.000 2.313 431 L HA 0.683 5.027 4.340 0.007 0.000 0.283 431 L C -1.049 175.980 176.870 0.265 0.000 1.013 431 L CA -0.369 54.672 54.840 0.334 0.000 0.816 431 L CB 1.254 43.548 42.059 0.392 0.000 1.236 431 L HN 0.579 nan 8.230 nan 0.000 0.419 432 I N 4.238 124.920 120.570 0.186 0.000 2.509 432 I HA 0.552 4.726 4.170 0.007 0.000 0.293 432 I C -0.087 176.093 176.117 0.104 0.000 1.020 432 I CA -0.213 61.178 61.300 0.152 0.000 1.088 432 I CB 2.275 40.367 38.000 0.152 0.000 1.267 432 I HN 0.579 nan 8.210 nan 0.000 0.430 433 T N 2.666 117.254 114.554 0.058 0.000 2.626 433 T HA 0.448 4.802 4.350 0.007 0.000 0.299 433 T C -1.957 172.776 174.700 0.056 0.000 1.181 433 T CA -0.409 61.696 62.100 0.009 0.000 1.053 433 T CB 1.496 70.281 68.868 -0.139 0.000 1.566 433 T HN 0.646 nan 8.240 nan 0.000 0.486 434 H N 0.201 119.242 119.070 -0.048 0.000 3.087 434 H HA 0.329 4.889 4.556 0.007 0.000 0.348 434 H C -2.540 172.589 175.328 -0.332 0.000 1.092 434 H CA -1.297 54.688 56.048 -0.105 0.000 1.285 434 H CB 2.404 32.174 29.762 0.013 0.000 1.875 434 H HN 0.276 nan 8.280 nan 0.000 0.512 435 P HA -0.176 nan 4.420 nan 0.000 0.217 435 P C 0.889 177.905 177.300 -0.473 0.000 1.151 435 P CA 1.999 64.488 63.100 -1.018 0.000 0.849 435 P CB 0.251 31.581 31.700 -0.616 0.000 0.787 436 D N -1.833 118.611 120.400 0.073 0.000 2.350 436 D HA -0.016 4.628 4.640 0.007 0.000 0.216 436 D C 1.505 177.811 176.300 0.009 0.000 0.968 436 D CA 1.137 55.138 54.000 0.002 0.000 0.894 436 D CB -1.174 39.607 40.800 -0.032 0.000 0.909 436 D HN 0.251 nan 8.370 nan 0.000 0.520 437 G N -0.865 107.973 108.800 0.062 0.000 2.179 437 G HA2 -0.354 3.610 3.960 0.007 0.000 0.260 437 G HA3 -0.354 3.610 3.960 0.007 0.000 0.260 437 G C 1.276 176.316 174.900 0.233 0.000 0.977 437 G CA 1.023 46.216 45.100 0.156 0.000 0.641 437 G HN 0.863 nan 8.290 nan 0.000 0.533 438 R N -0.798 119.786 120.500 0.140 0.000 2.561 438 R HA 0.638 4.982 4.340 0.007 0.000 0.213 438 R C 2.357 178.568 176.300 -0.147 0.000 0.885 438 R CA 1.647 57.771 56.100 0.040 0.000 1.002 438 R CB -0.752 29.529 30.300 -0.032 0.000 1.432 438 R HN 0.649 nan 8.270 nan 0.000 0.651 439 S N 1.358 116.924 115.700 -0.224 0.000 2.442 439 S HA -0.154 4.320 4.470 0.007 0.000 0.236 439 S C 1.838 176.348 174.600 -0.151 0.000 1.007 439 S CA 1.163 59.170 58.200 -0.322 0.000 0.965 439 S CB -0.480 62.245 63.200 -0.793 0.000 0.773 439 S HN 0.874 nan 8.310 nan 0.000 0.504 440 H N 1.204 120.246 119.070 -0.047 0.000 2.518 440 H HA 0.111 4.671 4.556 0.007 0.000 0.289 440 H C 0.692 176.017 175.328 -0.006 0.000 1.051 440 H CA 0.407 56.467 56.048 0.021 0.000 1.280 440 H CB -0.423 29.365 29.762 0.043 0.000 1.380 440 H HN 0.279 nan 8.280 nan 0.000 0.566 441 R N 0.509 120.619 120.500 -0.650 0.000 2.694 441 R HA 0.154 4.498 4.340 0.007 0.000 0.268 441 R C 1.014 177.211 176.300 -0.171 0.000 1.061 441 R CA 0.588 56.441 56.100 -0.410 0.000 1.133 441 R CB 0.162 30.227 30.300 -0.392 0.000 1.020 441 R HN 0.508 nan 8.270 nan 0.000 0.475 442 G N 2.124 110.864 108.800 -0.099 0.000 2.379 442 G HA2 -0.249 3.715 3.960 0.007 0.000 0.297 442 G HA3 -0.249 3.715 3.960 0.007 0.000 0.297 442 G C 0.425 175.293 174.900 -0.054 0.000 1.004 442 G CA 1.133 46.203 45.100 -0.051 0.000 0.921 442 G HN 0.666 nan 8.290 nan 0.000 0.511 443 I N -5.542 115.000 120.570 -0.046 0.000 4.526 443 I HA 0.467 4.641 4.170 0.007 0.000 0.330 443 I C 1.749 177.798 176.117 -0.114 0.000 1.323 443 I CA -0.258 60.960 61.300 -0.137 0.000 1.218 443 I CB -0.534 37.401 38.000 -0.108 0.000 1.233 443 I HN 0.045 nan 8.210 nan 0.000 0.430 444 F N 1.562 121.416 119.950 -0.159 0.000 2.046 444 F HA -0.269 4.262 4.527 0.007 0.000 0.297 444 F C 2.782 178.478 175.800 -0.174 0.000 1.123 444 F CA 1.912 59.834 58.000 -0.131 0.000 1.199 444 F CB 0.063 39.031 39.000 -0.054 0.000 0.972 444 F HN 0.207 nan 8.300 nan 0.000 0.474 445 S N 0.260 115.901 115.700 -0.099 0.000 2.359 445 S HA -0.267 4.207 4.470 0.007 0.000 0.223 445 S C 2.061 176.513 174.600 -0.248 0.000 1.039 445 S CA 1.726 59.806 58.200 -0.201 0.000 1.042 445 S CB -0.405 62.745 63.200 -0.084 0.000 0.915 445 S HN 0.389 nan 8.310 nan 0.000 0.439 446 R N -0.065 120.272 120.500 -0.271 0.000 2.148 446 R HA -0.008 4.336 4.340 0.007 0.000 0.227 446 R C 2.288 178.299 176.300 -0.481 0.000 1.103 446 R CA 1.224 57.128 56.100 -0.327 0.000 0.983 446 R CB -0.427 29.653 30.300 -0.366 0.000 0.874 446 R HN 0.413 nan 8.270 nan 0.000 0.451 447 L N 0.854 121.711 121.223 -0.610 0.000 2.072 447 L HA -0.085 4.259 4.340 0.007 0.000 0.205 447 L C 1.818 178.566 176.870 -0.204 0.000 1.079 447 L CA 1.581 56.184 54.840 -0.395 0.000 0.752 447 L CB -0.248 41.652 42.059 -0.265 0.000 0.906 447 L HN 0.104 nan 8.230 nan 0.000 0.436 448 L N -0.685 120.333 121.223 -0.341 0.000 2.056 448 L HA -0.170 4.174 4.340 0.007 0.000 0.207 448 L C 2.245 178.993 176.870 -0.202 0.000 1.078 448 L CA 1.180 55.793 54.840 -0.379 0.000 0.749 448 L CB -0.840 40.842 42.059 -0.629 0.000 0.901 448 L HN 0.275 nan 8.230 nan 0.000 0.433 449 D N -0.612 119.697 120.400 -0.151 0.000 2.117 449 D HA -0.189 4.455 4.640 0.007 0.000 0.197 449 D C 2.331 178.640 176.300 0.014 0.000 0.987 449 D CA 1.579 55.544 54.000 -0.057 0.000 0.829 449 D CB -0.128 40.653 40.800 -0.032 0.000 0.961 449 D HN 0.132 nan 8.370 nan 0.000 0.460 450 S N 0.010 115.754 115.700 0.074 0.000 2.353 450 S HA -0.133 4.341 4.470 0.007 0.000 0.222 450 S C 2.123 176.783 174.600 0.100 0.000 1.035 450 S CA 0.894 59.181 58.200 0.146 0.000 1.025 450 S CB -0.338 63.060 63.200 0.331 0.000 0.902 450 S HN 0.189 nan 8.310 nan 0.000 0.440 451 L N 0.432 121.709 121.223 0.090 0.000 2.201 451 L HA 0.075 4.419 4.340 0.007 0.000 0.212 451 L C 2.866 179.813 176.870 0.129 0.000 1.105 451 L CA 1.066 55.992 54.840 0.142 0.000 0.775 451 L CB -0.340 41.839 42.059 0.200 0.000 0.913 451 L HN 0.259 nan 8.230 nan 0.000 0.440 452 R N -0.519 120.009 120.500 0.046 0.000 2.153 452 R HA -0.090 4.254 4.340 0.007 0.000 0.218 452 R C 2.260 178.587 176.300 0.046 0.000 1.072 452 R CA 0.810 56.929 56.100 0.031 0.000 0.990 452 R CB 0.127 30.417 30.300 -0.015 0.000 0.889 452 R HN 0.433 nan 8.270 nan 0.000 0.452 453 Q N -0.166 119.663 119.800 0.048 0.000 2.062 453 Q HA -0.155 4.189 4.340 0.007 0.000 0.196 453 Q C 1.648 177.682 176.000 0.055 0.000 0.967 453 Q CA 1.253 57.083 55.803 0.045 0.000 0.832 453 Q CB 0.001 28.763 28.738 0.041 0.000 0.899 453 Q HN 0.324 nan 8.270 nan 0.000 0.442 454 E N -0.078 120.163 120.200 0.068 0.000 2.448 454 E HA -0.194 4.160 4.350 0.007 0.000 0.203 454 E C 0.773 177.430 176.600 0.096 0.000 1.046 454 E CA 0.737 57.179 56.400 0.070 0.000 0.871 454 E CB -0.186 29.555 29.700 0.069 0.000 0.790 454 E HN 0.504 nan 8.360 nan 0.000 0.545 455 G N -0.008 108.855 108.800 0.105 0.000 2.199 455 G HA2 -0.360 3.604 3.960 0.007 0.000 0.254 455 G HA3 -0.360 3.604 3.960 0.007 0.000 0.254 455 G C 0.502 175.497 174.900 0.159 0.000 0.982 455 G CA 0.308 45.473 45.100 0.108 0.000 0.632 455 G HN 0.433 nan 8.290 nan 0.000 0.529 456 F N 1.096 121.057 119.950 0.018 0.000 2.134 456 F HA 0.308 4.839 4.527 0.007 0.000 0.299 456 F C 1.391 177.212 175.800 0.036 0.000 1.097 456 F CA 1.010 59.022 58.000 0.019 0.000 1.264 456 F CB -0.054 38.953 39.000 0.011 0.000 1.001 456 F HN 0.144 nan 8.300 nan 0.000 0.479 457 L N 1.341 122.536 121.223 -0.046 0.000 2.278 457 L HA 0.172 4.516 4.340 0.007 0.000 0.287 457 L C 1.416 178.265 176.870 -0.035 0.000 1.072 457 L CA 0.234 54.995 54.840 -0.133 0.000 0.819 457 L CB 1.184 43.208 42.059 -0.059 0.000 1.176 457 L HN 0.186 nan 8.230 nan 0.000 0.435 458 T N -1.973 112.563 114.554 -0.030 0.000 3.039 458 T HA 0.165 4.519 4.350 0.007 0.000 0.250 458 T C 0.420 175.141 174.700 0.035 0.000 1.052 458 T CA 0.065 62.188 62.100 0.038 0.000 1.125 458 T CB 0.480 69.415 68.868 0.111 0.000 0.908 458 T HN 0.468 nan 8.240 nan 0.000 0.473 459 D N 0.955 121.368 120.400 0.022 0.000 2.736 459 D HA 0.340 4.984 4.640 0.007 0.000 0.223 459 D C -1.708 174.607 176.300 0.025 0.000 1.231 459 D CA -0.492 53.524 54.000 0.027 0.000 0.818 459 D CB 2.357 43.180 40.800 0.039 0.000 1.587 459 D HN 0.163 nan 8.370 nan 0.000 0.463 460 D N 1.571 121.990 120.400 0.031 0.000 2.217 460 D HA 0.307 4.951 4.640 0.007 0.000 0.243 460 D C 0.883 177.142 176.300 -0.069 0.000 1.054 460 D CA -0.393 53.627 54.000 0.035 0.000 0.838 460 D CB 2.805 43.682 40.800 0.128 0.000 1.162 460 D HN 0.222 nan 8.370 nan 0.000 0.472 461 L N 0.740 121.832 121.223 -0.219 0.000 2.467 461 L HA 0.215 4.559 4.340 0.007 0.000 0.213 461 L C 0.113 176.947 176.870 -0.060 0.000 1.053 461 L CA 0.403 55.105 54.840 -0.229 0.000 0.847 461 L CB 0.681 42.310 42.059 -0.716 0.000 1.075 461 L HN 0.119 nan 8.230 nan 0.000 0.479 462 V N -0.207 119.642 119.914 -0.108 0.000 2.752 462 V HA 0.237 4.361 4.120 0.007 0.000 0.302 462 V C -0.986 175.139 176.094 0.053 0.000 1.133 462 V CA -0.780 61.535 62.300 0.025 0.000 0.919 462 V CB 2.075 33.955 31.823 0.096 0.000 1.026 462 V HN -0.135 nan 8.190 nan 0.000 0.429 463 K N 1.989 122.472 120.400 0.138 0.000 2.323 463 K HA 0.883 5.207 4.320 0.007 0.000 0.259 463 K C 0.209 176.932 176.600 0.206 0.000 0.947 463 K CA -0.092 56.328 56.287 0.223 0.000 0.819 463 K CB 2.034 34.638 32.500 0.173 0.000 1.109 463 K HN 1.204 nan 8.250 nan 0.000 0.429 471 T N -1.632 112.896 114.554 -0.044 0.000 3.058 471 T HA 0.367 4.721 4.350 0.007 0.000 0.278 471 T C 0.530 175.022 174.700 -0.347 0.000 0.974 471 T CA -0.146 61.736 62.100 -0.364 0.000 0.893 471 T CB 1.119 69.878 68.868 -0.182 0.000 1.138 471 T HN -0.117 nan 8.240 nan 0.000 0.529 472 K N 0.473 120.894 120.400 0.035 0.000 2.292 472 K HA 0.550 4.874 4.320 0.007 0.000 0.257 472 K C -2.154 174.734 176.600 0.479 0.000 0.940 472 K CA -1.046 55.352 56.287 0.185 0.000 0.811 472 K CB 1.675 34.247 32.500 0.119 0.000 1.120 472 K HN 0.220 nan 8.250 nan 0.000 0.428 473 Y N 5.139 125.673 120.300 0.389 0.000 2.373 473 Y HA 0.412 4.966 4.550 0.007 0.000 0.336 473 Y C -1.905 174.101 175.900 0.177 0.000 0.979 473 Y CA -0.888 57.389 58.100 0.295 0.000 1.080 473 Y CB 1.130 39.763 38.460 0.290 0.000 1.190 473 Y HN 0.441 nan 8.280 nan 0.000 0.446 474 L N 7.258 128.065 121.223 -0.694 0.000 2.342 474 L HA 0.857 5.201 4.340 0.007 0.000 0.276 474 L C 0.167 176.384 176.870 -1.087 0.000 0.997 474 L CA -0.566 53.888 54.840 -0.644 0.000 0.838 474 L CB 1.371 43.294 42.059 -0.227 0.000 1.224 474 L HN 0.874 nan 8.230 nan 0.000 0.416 475 G N 2.304 110.478 108.800 -1.044 0.000 3.021 475 G HA2 0.754 4.718 3.960 0.007 0.000 0.290 475 G HA3 0.754 4.718 3.960 0.007 0.000 0.290 475 G C -1.494 173.199 174.900 -0.344 0.000 1.291 475 G CA -0.472 44.252 45.100 -0.627 0.000 0.834 475 G HN 0.176 nan 8.290 nan 0.000 0.564 476 V N -0.306 119.510 119.914 -0.164 0.000 2.735 476 V HA 0.652 4.776 4.120 0.007 0.000 0.310 476 V C 0.037 176.027 176.094 -0.174 0.000 1.061 476 V CA -0.620 61.594 62.300 -0.144 0.000 0.913 476 V CB 0.967 32.749 31.823 -0.068 0.000 1.005 476 V HN 1.349 nan 8.190 nan 0.000 0.428 477 C N 3.502 122.653 119.300 -0.248 0.000 3.236 477 C HA 0.984 5.448 4.460 0.007 0.000 0.312 477 C C -0.796 174.005 174.990 -0.315 0.000 1.374 477 C CA -0.911 57.795 59.018 -0.520 0.000 1.455 477 C CB 2.057 29.102 27.740 -1.160 0.000 1.834 477 C HN 1.101 nan 8.230 nan 0.000 0.460 478 R N 1.741 122.052 120.500 -0.315 0.000 2.515 478 R HA 0.606 4.950 4.340 0.007 0.000 0.278 478 R C -1.479 174.909 176.300 0.147 0.000 1.107 478 R CA -0.613 55.422 56.100 -0.109 0.000 0.945 478 R CB 1.121 31.266 30.300 -0.259 0.000 1.219 478 R HN 0.961 nan 8.270 nan 0.000 0.434 479 L N 4.631 125.963 121.223 0.181 0.000 2.473 479 L HA 0.335 4.679 4.340 0.007 0.000 0.268 479 L C -1.772 175.156 176.870 0.096 0.000 1.215 479 L CA -1.804 53.156 54.840 0.199 0.000 0.823 479 L CB 0.456 42.585 42.059 0.116 0.000 1.099 479 L HN 0.510 nan 8.230 nan 0.000 0.483 480 P HA 0.354 nan 4.420 nan 0.000 0.272 480 P C -0.384 176.927 177.300 0.019 0.000 1.223 480 P CA -0.007 63.115 63.100 0.037 0.000 0.784 480 P CB 0.937 32.648 31.700 0.019 0.000 0.923 481 G N 1.822 110.629 108.800 0.011 0.000 2.402 481 G HA2 0.119 4.083 3.960 0.007 0.000 0.666 481 G HA3 0.119 4.083 3.960 0.007 0.000 0.666 481 G C -3.191 171.709 174.900 -0.000 0.000 1.402 481 G CA -1.040 44.062 45.100 0.005 0.000 0.920 481 G HN 0.508 nan 8.290 nan 0.000 0.651 482 P HA 0.430 nan 4.420 nan 0.000 0.271 482 P C 0.921 178.221 177.300 -0.001 0.000 1.226 482 P CA 1.409 64.510 63.100 0.001 0.000 0.765 482 P CB 0.866 32.568 31.700 0.004 0.000 0.835 483 G N 3.280 112.077 108.800 -0.004 0.000 2.350 483 G HA2 -0.222 3.742 3.960 0.007 0.000 0.298 483 G HA3 -0.222 3.742 3.960 0.007 0.000 0.298 483 G C 0.053 174.945 174.900 -0.013 0.000 1.037 483 G CA -0.357 44.739 45.100 -0.005 0.000 1.074 483 G HN 0.618 nan 8.290 nan 0.000 0.511 484 R N -0.207 120.271 120.500 -0.037 0.000 2.474 484 R HA 0.442 4.786 4.340 0.007 0.000 0.295 484 R C 0.989 177.233 176.300 -0.093 0.000 0.980 484 R CA -0.658 55.415 56.100 -0.045 0.000 0.934 484 R CB 1.088 31.362 30.300 -0.042 0.000 1.101 484 R HN 0.540 nan 8.270 nan 0.000 0.469 485 R N 1.112 121.577 120.500 -0.058 0.000 2.528 485 R HA 0.264 4.608 4.340 0.007 0.000 0.271 485 R C -0.302 175.925 176.300 -0.121 0.000 1.056 485 R CA -0.730 55.336 56.100 -0.055 0.000 1.117 485 R CB 0.431 30.749 30.300 0.031 0.000 1.085 485 R HN 0.496 nan 8.270 nan 0.000 0.530 486 H N 1.288 120.335 119.070 -0.039 0.000 2.819 486 H HA 0.149 4.709 4.556 0.007 0.000 0.303 486 H C -0.185 175.158 175.328 0.025 0.000 1.058 486 H CA 0.037 56.007 56.048 -0.130 0.000 1.471 486 H CB 0.519 29.979 29.762 -0.503 0.000 1.480 486 H HN 0.017 nan 8.280 nan 0.000 0.517 487 R N 2.731 123.283 120.500 0.086 0.000 2.445 487 R HA 0.305 4.649 4.340 0.007 0.000 0.308 487 R C -0.032 176.227 176.300 -0.069 0.000 0.961 487 R CA -1.171 54.965 56.100 0.059 0.000 0.862 487 R CB 1.462 31.766 30.300 0.007 0.000 1.144 487 R HN 0.588 nan 8.270 nan 0.000 0.447 488 R N 1.760 122.101 120.500 -0.265 0.000 2.570 488 R HA 0.175 4.519 4.340 0.007 0.000 0.277 488 R C -0.764 175.369 176.300 -0.277 0.000 1.039 488 R CA -0.001 55.795 56.100 -0.507 0.000 1.065 488 R CB 0.192 29.964 30.300 -0.879 0.000 0.964 488 R HN 0.482 nan 8.270 nan 0.000 0.428 489 L N 3.606 124.684 121.223 -0.242 0.000 2.436 489 L HA 0.526 4.870 4.340 0.007 0.000 0.268 489 L C -1.762 175.075 176.870 -0.055 0.000 0.974 489 L CA -0.427 54.355 54.840 -0.098 0.000 0.826 489 L CB 2.319 44.365 42.059 -0.023 0.000 1.291 489 L HN 0.719 nan 8.230 nan 0.000 0.406 490 D N 5.411 125.842 120.400 0.052 0.000 2.481 490 D HA 0.644 5.288 4.640 0.007 0.000 0.244 490 D C -0.788 175.734 176.300 0.369 0.000 1.057 490 D CA 0.205 54.309 54.000 0.174 0.000 0.848 490 D CB 2.527 43.448 40.800 0.202 0.000 1.388 490 D HN 0.452 nan 8.370 nan 0.000 0.475 491 I N 2.029 122.891 120.570 0.486 0.000 2.569 491 I HA 0.419 4.593 4.170 0.007 0.000 0.290 491 I C -0.478 175.883 176.117 0.407 0.000 1.088 491 I CA -0.960 60.644 61.300 0.507 0.000 1.047 491 I CB 2.131 40.474 38.000 0.572 0.000 1.237 491 I HN 0.247 nan 8.210 nan 0.000 0.421 492 I N 3.764 124.438 120.570 0.174 0.000 2.545 492 I HA 0.692 4.866 4.170 0.007 0.000 0.292 492 I C -1.260 174.763 176.117 -0.157 0.000 1.040 492 I CA -0.938 60.293 61.300 -0.115 0.000 1.068 492 I CB 2.131 39.906 38.000 -0.376 0.000 1.251 492 I HN 0.144 nan 8.210 nan 0.000 0.424 493 V N 6.471 126.181 119.914 -0.340 0.000 2.370 493 V HA 0.609 4.733 4.120 0.007 0.000 0.283 493 V C 0.082 176.097 176.094 -0.133 0.000 1.023 493 V CA -0.476 61.688 62.300 -0.227 0.000 0.857 493 V CB 1.597 33.185 31.823 -0.392 0.000 0.985 493 V HN 0.683 nan 8.190 nan 0.000 0.443 494 V N 4.062 123.934 119.914 -0.069 0.000 2.876 494 V HA 0.786 4.910 4.120 0.007 0.000 0.312 494 V C -2.703 173.208 176.094 -0.305 0.000 1.085 494 V CA -2.579 59.665 62.300 -0.093 0.000 0.945 494 V CB 2.337 34.136 31.823 -0.041 0.000 1.017 494 V HN 0.641 nan 8.190 nan 0.000 0.428 495 P HA 0.062 nan 4.420 nan 0.000 0.272 495 P C -0.094 177.071 177.300 -0.225 0.000 1.223 495 P CA 0.188 62.889 63.100 -0.665 0.000 0.784 495 P CB 0.757 32.354 31.700 -0.172 0.000 0.923 496 Y N 2.563 122.700 120.300 -0.271 0.000 2.207 496 Y HA -0.264 4.290 4.550 0.007 0.000 0.287 496 Y C 2.608 178.522 175.900 0.023 0.000 1.156 496 Y CA 2.650 60.685 58.100 -0.109 0.000 1.182 496 Y CB -0.947 37.464 38.460 -0.080 0.000 0.979 496 Y HN 0.400 nan 8.280 nan 0.000 0.521 497 S N -0.234 115.492 115.700 0.043 0.000 2.402 497 S HA -0.239 4.235 4.470 0.007 0.000 0.233 497 S C 1.288 175.880 174.600 -0.013 0.000 1.030 497 S CA 1.697 59.903 58.200 0.011 0.000 1.003 497 S CB -0.551 62.676 63.200 0.045 0.000 0.813 497 S HN 0.709 nan 8.310 nan 0.000 0.477 498 E N -0.052 120.151 120.200 0.005 0.000 2.444 498 E HA 0.219 4.573 4.350 0.007 0.000 0.191 498 E C 0.867 177.490 176.600 0.037 0.000 1.041 498 E CA -0.369 56.045 56.400 0.023 0.000 0.883 498 E CB -0.217 29.517 29.700 0.057 0.000 1.024 498 E HN 0.465 nan 8.360 nan 0.000 0.470 499 F N 2.854 122.689 119.950 -0.192 0.000 2.095 499 F HA -0.239 4.292 4.527 0.007 0.000 0.298 499 F C 2.316 178.056 175.800 -0.100 0.000 1.104 499 F CA 1.533 59.419 58.000 -0.191 0.000 1.232 499 F CB -0.477 38.281 39.000 -0.403 0.000 0.987 499 F HN 0.074 nan 8.300 nan 0.000 0.475 500 A N -0.559 122.163 122.820 -0.163 0.000 1.865 500 A HA -0.257 4.067 4.320 0.007 0.000 0.217 500 A C 2.471 179.984 177.584 -0.118 0.000 1.191 500 A CA 2.029 53.954 52.037 -0.186 0.000 0.623 500 A CB -1.646 17.319 19.000 -0.059 0.000 0.826 500 A HN 0.553 nan 8.150 nan 0.000 0.444 501 C N -1.188 118.080 119.300 -0.053 0.000 2.432 501 C HA 0.072 4.536 4.460 0.007 0.000 0.277 501 C C 3.354 178.347 174.990 0.005 0.000 1.249 501 C CA 0.729 59.739 59.018 -0.012 0.000 1.725 501 C CB -1.427 26.306 27.740 -0.012 0.000 2.028 501 C HN 0.712 nan 8.230 nan 0.000 0.477 502 A N 0.192 122.991 122.820 -0.035 0.000 1.892 502 A HA -0.217 4.107 4.320 0.007 0.000 0.218 502 A C 2.054 179.677 177.584 0.065 0.000 1.188 502 A CA 2.050 54.085 52.037 -0.004 0.000 0.631 502 A CB -0.751 18.236 19.000 -0.022 0.000 0.822 502 A HN 0.523 nan 8.150 nan 0.000 0.447 503 L N -1.149 120.010 121.223 -0.107 0.000 2.093 503 L HA -0.079 4.265 4.340 0.007 0.000 0.208 503 L C 2.238 179.129 176.870 0.034 0.000 1.085 503 L CA 1.788 56.564 54.840 -0.106 0.000 0.755 503 L CB -0.481 41.309 42.059 -0.449 0.000 0.904 503 L HN 0.371 nan 8.230 nan 0.000 0.435 504 L N -1.300 119.956 121.223 0.055 0.000 2.005 504 L HA -0.221 4.123 4.340 0.007 0.000 0.207 504 L C 2.425 179.406 176.870 0.184 0.000 1.072 504 L CA 2.148 57.071 54.840 0.137 0.000 0.744 504 L CB -1.129 41.010 42.059 0.133 0.000 0.895 504 L HN 0.500 nan 8.230 nan 0.000 0.433 505 Y N -0.893 119.455 120.300 0.080 0.000 2.053 505 Y HA -0.336 4.218 4.550 0.007 0.000 0.277 505 Y C 2.292 178.321 175.900 0.215 0.000 1.159 505 Y CA 2.086 60.249 58.100 0.105 0.000 1.125 505 Y CB -0.966 37.510 38.460 0.027 0.000 0.969 505 Y HN 0.204 nan 8.280 nan 0.000 0.492 506 F N 0.928 120.681 119.950 -0.327 0.000 2.333 506 F HA -0.121 4.410 4.527 0.007 0.000 0.300 506 F C 2.321 177.986 175.800 -0.225 0.000 1.083 506 F CA 1.769 59.524 58.000 -0.408 0.000 1.395 506 F CB -0.867 38.084 39.000 -0.080 0.000 1.056 506 F HN 0.128 nan 8.300 nan 0.000 0.529 507 T N -0.601 113.949 114.554 -0.006 0.000 3.014 507 T HA 0.238 4.592 4.350 0.007 0.000 0.263 507 T C 1.393 176.038 174.700 -0.092 0.000 1.078 507 T CA 0.766 62.829 62.100 -0.062 0.000 1.135 507 T CB -0.769 68.083 68.868 -0.026 0.000 0.895 507 T HN 0.494 nan 8.240 nan 0.000 0.480 508 G N 1.704 110.479 108.800 -0.041 0.000 2.564 508 G HA2 -0.297 3.667 3.960 0.007 0.000 0.273 508 G HA3 -0.297 3.667 3.960 0.007 0.000 0.273 508 G C 0.492 175.417 174.900 0.042 0.000 1.242 508 G CA 0.142 45.259 45.100 0.028 0.000 0.951 508 G HN 0.980 nan 8.290 nan 0.000 0.564 509 S N -0.036 115.707 115.700 0.071 0.000 2.634 509 S HA 0.602 5.076 4.470 0.007 0.000 0.254 509 S C 2.019 176.692 174.600 0.122 0.000 1.299 509 S CA 0.939 59.190 58.200 0.086 0.000 0.974 509 S CB 0.860 64.140 63.200 0.132 0.000 1.001 509 S HN 2.333 nan 8.310 nan 0.000 0.584 510 A N 0.411 123.239 122.820 0.015 0.000 1.858 510 A HA -0.103 4.221 4.320 0.007 0.000 0.216 510 A C 2.217 179.779 177.584 -0.037 0.000 1.190 510 A CA 1.617 53.616 52.037 -0.063 0.000 0.617 510 A CB -1.605 17.275 19.000 -0.200 0.000 0.827 510 A HN 0.940 nan 8.150 nan 0.000 0.443 511 H N -1.989 117.179 119.070 0.164 0.000 2.389 511 H HA -0.104 4.457 4.556 0.007 0.000 0.299 511 H C 1.937 177.381 175.328 0.194 0.000 1.081 511 H CA 1.557 57.706 56.048 0.168 0.000 1.345 511 H CB -0.586 29.293 29.762 0.194 0.000 1.393 511 H HN 0.638 nan 8.280 nan 0.000 0.520 512 F N 2.217 122.302 119.950 0.226 0.000 2.134 512 F HA -0.207 4.324 4.527 0.006 0.000 0.299 512 F C 2.050 177.900 175.800 0.084 0.000 1.097 512 F CA 1.074 59.165 58.000 0.152 0.000 1.264 512 F CB -0.088 38.971 39.000 0.099 0.000 1.001 512 F HN -0.036 nan 8.300 nan 0.000 0.479 513 N N 0.860 119.611 118.700 0.084 0.000 2.043 513 N HA -0.174 4.570 4.740 0.007 0.000 0.193 513 N C 1.915 177.382 175.510 -0.072 0.000 1.037 513 N CA 1.821 54.864 53.050 -0.011 0.000 0.851 513 N CB -0.500 38.056 38.487 0.114 0.000 1.027 513 N HN 0.321 nan 8.380 nan 0.000 0.422 514 R N 0.035 120.538 120.500 0.005 0.000 2.105 514 R HA -0.040 4.304 4.340 0.007 0.000 0.239 514 R C 2.326 178.610 176.300 -0.027 0.000 1.135 514 R CA 1.263 57.374 56.100 0.018 0.000 0.967 514 R CB -0.414 29.934 30.300 0.080 0.000 0.861 514 R HN 0.177 nan 8.270 nan 0.000 0.442 515 S N 0.302 115.968 115.700 -0.056 0.000 2.368 515 S HA -0.109 4.365 4.470 0.007 0.000 0.224 515 S C 1.989 176.474 174.600 -0.191 0.000 1.029 515 S CA 0.979 59.124 58.200 -0.092 0.000 0.988 515 S CB 0.052 63.211 63.200 -0.068 0.000 0.838 515 S HN 0.159 nan 8.310 nan 0.000 0.462 516 M N 1.073 120.464 119.600 -0.349 0.000 2.117 516 M HA -0.024 4.460 4.480 0.007 0.000 0.262 516 M C 2.319 178.498 176.300 -0.201 0.000 1.065 516 M CA 1.351 56.432 55.300 -0.365 0.000 1.114 516 M CB -1.050 31.236 32.600 -0.523 0.000 1.361 516 M HN 0.392 nan 8.290 nan 0.000 0.408 517 R N 0.080 120.494 120.500 -0.143 0.000 2.120 517 R HA -0.036 4.308 4.340 0.007 0.000 0.234 517 R C 2.326 178.589 176.300 -0.062 0.000 1.123 517 R CA 1.271 57.323 56.100 -0.080 0.000 0.975 517 R CB -0.540 29.736 30.300 -0.040 0.000 0.866 517 R HN 0.365 nan 8.270 nan 0.000 0.446 518 A N 1.783 124.567 122.820 -0.062 0.000 1.845 518 A HA -0.167 4.157 4.320 0.007 0.000 0.215 518 A C 2.134 179.688 177.584 -0.051 0.000 1.195 518 A CA 1.061 53.071 52.037 -0.045 0.000 0.616 518 A CB -0.634 18.344 19.000 -0.036 0.000 0.832 518 A HN 0.223 nan 8.150 nan 0.000 0.443 519 L N 0.036 121.219 121.223 -0.067 0.000 2.013 519 L HA -0.188 4.156 4.340 0.007 0.000 0.212 519 L C 2.689 179.527 176.870 -0.055 0.000 1.073 519 L CA 2.454 57.258 54.840 -0.059 0.000 0.753 519 L CB -0.961 41.053 42.059 -0.075 0.000 0.890 519 L HN 0.406 nan 8.230 nan 0.000 0.432 520 A N -0.631 122.147 122.820 -0.069 0.000 1.903 520 A HA -0.314 4.010 4.320 0.007 0.000 0.219 520 A C 2.361 179.922 177.584 -0.038 0.000 1.191 520 A CA 2.401 54.404 52.037 -0.056 0.000 0.638 520 A CB -0.661 18.301 19.000 -0.063 0.000 0.823 520 A HN 0.564 nan 8.150 nan 0.000 0.451 521 K N -0.909 119.470 120.400 -0.036 0.000 2.147 521 K HA -0.131 4.193 4.320 0.007 0.000 0.205 521 K C 2.338 178.923 176.600 -0.025 0.000 1.049 521 K CA 1.744 58.014 56.287 -0.028 0.000 0.936 521 K CB -0.390 32.094 32.500 -0.027 0.000 0.722 521 K HN 0.805 nan 8.250 nan 0.000 0.446 522 T N 0.047 114.584 114.554 -0.027 0.000 2.701 522 T HA -0.125 4.229 4.350 0.007 0.000 0.263 522 T C 1.539 176.228 174.700 -0.018 0.000 1.040 522 T CA 0.928 63.014 62.100 -0.023 0.000 1.147 522 T CB -0.168 68.687 68.868 -0.022 0.000 0.865 522 T HN 0.076 nan 8.240 nan 0.000 0.426 523 K N 1.648 122.037 120.400 -0.018 0.000 2.633 523 K HA 0.152 4.476 4.320 0.007 0.000 0.193 523 K C 1.390 177.982 176.600 -0.012 0.000 1.033 523 K CA 0.511 56.790 56.287 -0.013 0.000 0.980 523 K CB -0.714 31.779 32.500 -0.013 0.000 0.800 523 K HN 0.729 nan 8.250 nan 0.000 0.493 524 G N 1.601 110.392 108.800 -0.015 0.000 2.198 524 G HA2 -0.280 3.684 3.960 0.007 0.000 0.257 524 G HA3 -0.280 3.684 3.960 0.007 0.000 0.257 524 G C -0.014 174.878 174.900 -0.014 0.000 1.042 524 G CA 0.370 45.462 45.100 -0.013 0.000 0.791 524 G HN 0.249 nan 8.290 nan 0.000 0.502 525 M N -0.456 119.134 119.600 -0.018 0.000 2.775 525 M HA 0.705 5.189 4.480 0.007 0.000 0.296 525 M C 0.155 176.442 176.300 -0.021 0.000 1.248 525 M CA -0.536 54.753 55.300 -0.018 0.000 0.800 525 M CB 2.501 35.089 32.600 -0.020 0.000 1.765 525 M HN 0.634 nan 8.290 nan 0.000 0.472 526 S N 1.220 116.908 115.700 -0.020 0.000 2.614 526 S HA 0.711 5.185 4.470 0.007 0.000 0.288 526 S C -1.544 173.042 174.600 -0.023 0.000 1.137 526 S CA -0.841 57.347 58.200 -0.021 0.000 0.992 526 S CB 1.711 64.902 63.200 -0.014 0.000 1.026 526 S HN 0.598 nan 8.310 nan 0.000 0.486 527 L N 3.496 124.700 121.223 -0.032 0.000 2.296 527 L HA 0.866 5.210 4.340 0.007 0.000 0.286 527 L C -0.222 176.631 176.870 -0.029 0.000 1.023 527 L CA 0.320 55.139 54.840 -0.036 0.000 0.812 527 L CB 1.554 43.576 42.059 -0.061 0.000 1.223 527 L HN 1.082 nan 8.230 nan 0.000 0.421 528 S N 2.742 118.424 115.700 -0.031 0.000 2.661 528 S HA 0.448 4.922 4.470 0.007 0.000 0.285 528 S C 0.513 175.035 174.600 -0.130 0.000 1.138 528 S CA -0.212 57.947 58.200 -0.069 0.000 0.855 528 S CB 1.217 64.394 63.200 -0.038 0.000 1.136 528 S HN 0.700 nan 8.310 nan 0.000 0.484 529 E N 0.531 120.526 120.200 -0.343 0.000 2.331 529 E HA -0.225 4.129 4.350 0.007 0.000 0.199 529 E C 0.764 177.135 176.600 -0.381 0.000 1.008 529 E CA 1.324 57.439 56.400 -0.475 0.000 0.843 529 E CB -0.539 28.487 29.700 -1.123 0.000 0.761 529 E HN 0.771 nan 8.360 nan 0.000 0.507 530 H N 0.924 119.909 119.070 -0.143 0.000 2.451 530 H HA 0.472 5.032 4.556 0.007 0.000 0.294 530 H C 1.036 176.328 175.328 -0.060 0.000 1.028 530 H CA 1.093 57.084 56.048 -0.095 0.000 1.349 530 H CB 0.827 30.536 29.762 -0.089 0.000 1.444 530 H HN 0.315 nan 8.280 nan 0.000 0.538 531 A N 0.263 123.120 122.820 0.063 0.000 2.522 531 A HA 0.337 4.661 4.320 0.007 0.000 0.294 531 A C -1.993 175.597 177.584 0.010 0.000 1.001 531 A CA -0.760 51.295 52.037 0.030 0.000 0.642 531 A CB 0.398 19.419 19.000 0.034 0.000 1.326 531 A HN 0.064 nan 8.150 nan 0.000 0.435 532 L N 1.324 122.548 121.223 0.003 0.000 2.264 532 L HA 0.788 5.132 4.340 0.007 0.000 0.289 532 L C 0.018 176.887 176.870 -0.003 0.000 1.044 532 L CA 0.532 55.368 54.840 -0.007 0.000 0.807 532 L CB 0.995 43.048 42.059 -0.009 0.000 1.192 532 L HN 0.741 nan 8.230 nan 0.000 0.425 533 S N 1.413 117.110 115.700 -0.006 0.000 2.806 533 S HA 0.760 5.234 4.470 0.007 0.000 0.315 533 S C -0.401 174.195 174.600 -0.007 0.000 1.127 533 S CA -0.334 57.863 58.200 -0.005 0.000 0.918 533 S CB 1.680 64.877 63.200 -0.004 0.000 1.240 533 S HN 0.755 nan 8.310 nan 0.000 0.552 534 T N -0.535 114.016 114.554 -0.006 0.000 2.912 534 T HA 0.733 5.087 4.350 0.007 0.000 0.280 534 T C 0.184 174.879 174.700 -0.008 0.000 0.989 534 T CA -0.712 61.384 62.100 -0.007 0.000 0.995 534 T CB 0.571 69.436 68.868 -0.004 0.000 1.077 534 T HN 0.802 nan 8.240 nan 0.000 0.531 535 A N 1.568 124.382 122.820 -0.009 0.000 2.583 535 A HA 0.398 4.722 4.320 0.007 0.000 0.249 535 A C 0.921 178.500 177.584 -0.009 0.000 1.035 535 A CA -0.329 51.702 52.037 -0.010 0.000 0.777 535 A CB -1.212 17.783 19.000 -0.009 0.000 0.942 535 A HN 1.482 nan 8.150 nan 0.000 0.516 536 V N 2.573 122.482 119.914 -0.009 0.000 2.843 536 V HA 0.403 4.527 4.120 0.007 0.000 0.305 536 V C 0.626 176.715 176.094 -0.009 0.000 1.065 536 V CA -0.740 61.555 62.300 -0.009 0.000 1.116 536 V CB 0.555 32.373 31.823 -0.009 0.000 0.968 536 V HN 0.648 nan 8.190 nan 0.000 0.487 537 V N 5.300 125.209 119.914 -0.008 0.000 2.637 537 V HA 0.435 4.559 4.120 0.007 0.000 0.296 537 V C 0.570 176.659 176.094 -0.008 0.000 1.046 537 V CA -0.102 62.193 62.300 -0.008 0.000 1.066 537 V CB 0.394 32.213 31.823 -0.007 0.000 0.968 537 V HN 1.031 nan 8.190 nan 0.000 0.483 538 R N 2.805 123.301 120.500 -0.008 0.000 2.621 538 R HA 0.410 4.754 4.340 0.007 0.000 0.284 538 R C -0.567 175.729 176.300 -0.007 0.000 0.998 538 R CA -0.818 55.278 56.100 -0.008 0.000 0.895 538 R CB 1.638 31.933 30.300 -0.009 0.000 1.195 538 R HN 0.901 nan 8.270 nan 0.000 0.450 539 N N 0.471 119.167 118.700 -0.007 0.000 2.366 539 N HA 0.158 4.903 4.740 0.007 0.000 0.277 539 N C 1.334 176.840 175.510 -0.007 0.000 1.275 539 N CA 0.131 53.177 53.050 -0.006 0.000 0.964 539 N CB -0.047 38.436 38.487 -0.006 0.000 1.167 539 N HN 0.652 nan 8.380 nan 0.000 0.568 540 T N -2.581 111.969 114.554 -0.007 0.000 2.684 540 T HA -0.338 4.016 4.350 0.007 0.000 0.267 540 T C 1.981 176.676 174.700 -0.008 0.000 1.032 540 T CA 3.286 65.382 62.100 -0.007 0.000 1.155 540 T CB -1.973 66.892 68.868 -0.006 0.000 0.857 540 T HN 0.841 nan 8.240 nan 0.000 0.457 541 H N -0.581 118.484 119.070 -0.008 0.000 2.470 541 H HA 0.441 5.001 4.556 0.007 0.000 0.289 541 H C 2.679 178.001 175.328 -0.010 0.000 1.033 541 H CA 1.289 57.332 56.048 -0.008 0.000 1.331 541 H CB -0.238 29.520 29.762 -0.007 0.000 1.414 541 H HN 1.330 nan 8.280 nan 0.000 0.545 542 G N -2.129 106.666 108.800 -0.009 0.000 2.154 542 G HA2 -0.159 3.805 3.960 0.007 0.000 0.186 542 G HA3 -0.159 3.805 3.960 0.007 0.000 0.186 542 G C 0.253 175.148 174.900 -0.009 0.000 1.000 542 G CA -0.064 45.030 45.100 -0.010 0.000 0.664 542 G HN 0.824 nan 8.290 nan 0.000 0.513 543 C N 1.829 121.124 119.300 -0.007 0.000 2.585 543 C HA 0.679 5.143 4.460 0.007 0.000 0.406 543 C C 1.300 176.287 174.990 -0.006 0.000 1.312 543 C CA 0.137 59.151 59.018 -0.006 0.000 1.924 543 C CB -0.093 27.644 27.740 -0.005 0.000 2.578 543 C HN 0.982 nan 8.230 nan 0.000 0.580 544 K N 1.638 122.035 120.400 -0.006 0.000 2.491 544 K HA 0.405 4.729 4.320 0.007 0.000 0.279 544 K C 0.348 176.944 176.600 -0.006 0.000 1.026 544 K CA 0.916 57.199 56.287 -0.006 0.000 1.070 544 K CB -0.542 31.954 32.500 -0.006 0.000 0.887 544 K HN 1.282 nan 8.250 nan 0.000 0.481 545 V N 0.839 120.749 119.914 -0.007 0.000 3.426 545 V HA 0.564 4.688 4.120 0.007 0.000 0.271 545 V C 0.968 177.057 176.094 -0.008 0.000 1.530 545 V CA 0.936 63.232 62.300 -0.007 0.000 1.021 545 V CB 0.444 32.263 31.823 -0.006 0.000 0.824 545 V HN 1.135 nan 8.190 nan 0.000 0.432 546 G N 1.981 110.776 108.800 -0.008 0.000 2.668 546 G HA2 0.580 4.544 3.960 0.007 0.000 0.284 546 G HA3 0.580 4.544 3.960 0.007 0.000 0.284 546 G C -3.385 171.509 174.900 -0.010 0.000 1.456 546 G CA -0.999 44.096 45.100 -0.009 0.000 1.214 546 G HN 0.028 nan 8.290 nan 0.000 0.568 547 P HA 0.189 nan 4.420 nan 0.000 0.267 547 P C 0.876 178.169 177.300 -0.011 0.000 1.200 547 P CA 0.191 63.283 63.100 -0.013 0.000 0.772 547 P CB 1.317 33.006 31.700 -0.018 0.000 0.855 548 G N 2.534 111.328 108.800 -0.010 0.000 2.569 548 G HA2 0.178 4.142 3.960 0.007 0.000 0.249 548 G HA3 0.178 4.142 3.960 0.007 0.000 0.249 548 G C -0.109 174.786 174.900 -0.008 0.000 1.216 548 G CA -0.573 44.522 45.100 -0.008 0.000 0.845 548 G HN 0.561 nan 8.290 nan 0.000 0.568 549 R N -0.259 120.237 120.500 -0.005 0.000 2.531 549 R HA 0.365 4.709 4.340 0.007 0.000 0.273 549 R C -0.149 176.149 176.300 -0.002 0.000 1.070 549 R CA -0.579 55.518 56.100 -0.004 0.000 1.112 549 R CB 0.745 31.044 30.300 -0.002 0.000 1.049 549 R HN 0.246 nan 8.270 nan 0.000 0.508 550 V N 5.507 125.420 119.914 -0.001 0.000 2.583 550 V HA 0.171 4.295 4.120 0.007 0.000 0.287 550 V C 0.208 176.306 176.094 0.006 0.000 1.051 550 V CA -0.355 61.946 62.300 0.002 0.000 1.010 550 V CB 1.197 33.022 31.823 0.003 0.000 0.988 550 V HN 0.589 nan 8.190 nan 0.000 0.478 551 L N 6.592 127.819 121.223 0.007 0.000 2.262 551 L HA 0.397 4.741 4.340 0.007 0.000 0.288 551 L C -2.307 174.571 176.870 0.013 0.000 1.035 551 L CA -1.745 53.101 54.840 0.010 0.000 0.820 551 L CB 1.083 43.148 42.059 0.009 0.000 1.204 551 L HN 0.427 nan 8.230 nan 0.000 0.424 552 P HA -0.030 nan 4.420 nan 0.000 0.263 552 P C -0.263 177.049 177.300 0.019 0.000 1.175 552 P CA 0.274 63.386 63.100 0.018 0.000 0.761 552 P CB 0.430 32.143 31.700 0.022 0.000 0.794 553 T N 0.290 114.854 114.554 0.017 0.000 3.209 553 T HA 0.357 4.711 4.350 0.007 0.000 0.366 553 T C -2.379 172.326 174.700 0.009 0.000 1.293 553 T CA -1.801 60.310 62.100 0.019 0.000 1.417 553 T CB 0.917 69.796 68.868 0.019 0.000 1.013 553 T HN 0.053 nan 8.240 nan 0.000 0.572 554 P HA 0.005 nan 4.420 nan 0.000 0.220 554 P C 0.791 178.094 177.300 0.004 0.000 1.148 554 P CA 1.150 64.254 63.100 0.007 0.000 0.803 554 P CB 0.154 31.873 31.700 0.032 0.000 0.782 555 T N -5.301 109.259 114.554 0.010 0.000 2.901 555 T HA 0.322 4.676 4.350 0.007 0.000 0.293 555 T C 0.848 175.572 174.700 0.039 0.000 1.084 555 T CA -0.843 61.260 62.100 0.004 0.000 1.008 555 T CB 1.867 70.724 68.868 -0.019 0.000 1.170 555 T HN -0.121 nan 8.240 nan 0.000 0.509 556 E N 0.438 120.678 120.200 0.067 0.000 2.085 556 E HA -0.169 4.185 4.350 0.007 0.000 0.194 556 E C 1.847 178.671 176.600 0.372 0.000 0.994 556 E CA 1.164 57.711 56.400 0.244 0.000 0.801 556 E CB -0.082 29.831 29.700 0.355 0.000 0.743 556 E HN 0.606 nan 8.360 nan 0.000 0.453 557 K N 0.685 121.131 120.400 0.076 0.000 2.103 557 K HA -0.172 4.152 4.320 0.007 0.000 0.207 557 K C 1.714 178.401 176.600 0.145 0.000 1.048 557 K CA 1.335 57.605 56.287 -0.029 0.000 0.930 557 K CB -0.019 32.254 32.500 -0.378 0.000 0.716 557 K HN 0.153 nan 8.250 nan 0.000 0.444 558 D N 0.293 120.750 120.400 0.097 0.000 2.178 558 D HA -0.122 4.522 4.640 0.007 0.000 0.201 558 D C 1.908 178.284 176.300 0.127 0.000 0.980 558 D CA 0.982 55.035 54.000 0.089 0.000 0.842 558 D CB 0.050 40.880 40.800 0.050 0.000 0.948 558 D HN -0.001 nan 8.370 nan 0.000 0.472 559 V N 0.746 120.760 119.914 0.166 0.000 2.358 559 V HA -0.207 3.917 4.120 0.007 0.000 0.246 559 V C 2.153 178.311 176.094 0.107 0.000 1.047 559 V CA 1.243 63.603 62.300 0.099 0.000 1.035 559 V CB -0.590 31.260 31.823 0.045 0.000 0.658 559 V HN 0.029 nan 8.190 nan 0.000 0.452 560 F N 0.478 120.502 119.950 0.122 0.000 2.084 560 F HA -0.111 4.419 4.527 0.006 0.000 0.296 560 F C 2.625 178.479 175.800 0.089 0.000 1.111 560 F CA 2.040 60.118 58.000 0.130 0.000 1.224 560 F CB -0.645 38.486 39.000 0.218 0.000 0.991 560 F HN -0.040 nan 8.300 nan 0.000 0.471 561 R N 0.874 121.551 120.500 0.296 0.000 2.112 561 R HA -0.218 4.126 4.340 0.007 0.000 0.242 561 R C 2.126 178.491 176.300 0.108 0.000 1.137 561 R CA 1.967 58.165 56.100 0.163 0.000 0.944 561 R CB -0.803 29.563 30.300 0.111 0.000 0.857 561 R HN 0.312 nan 8.270 nan 0.000 0.435 562 L N 0.546 121.822 121.223 0.087 0.000 2.261 562 L HA -0.156 4.188 4.340 0.007 0.000 0.216 562 L C 1.891 178.783 176.870 0.036 0.000 1.114 562 L CA 0.846 55.716 54.840 0.050 0.000 0.777 562 L CB -0.153 41.927 42.059 0.036 0.000 0.910 562 L HN 0.327 nan 8.230 nan 0.000 0.440 563 L N -0.646 120.601 121.223 0.039 0.000 2.628 563 L HA 0.217 4.562 4.340 0.007 0.000 0.229 563 L C 1.372 178.265 176.870 0.038 0.000 1.137 563 L CA 0.285 55.132 54.840 0.013 0.000 0.909 563 L CB -0.153 41.884 42.059 -0.037 0.000 1.137 563 L HN 0.393 nan 8.230 nan 0.000 0.470 564 G N 0.921 109.761 108.800 0.067 0.000 2.160 564 G HA2 -0.280 3.684 3.960 0.007 0.000 0.251 564 G HA3 -0.280 3.684 3.960 0.007 0.000 0.251 564 G C 0.020 174.979 174.900 0.099 0.000 1.008 564 G CA 0.083 45.227 45.100 0.072 0.000 0.724 564 G HN 0.264 nan 8.290 nan 0.000 0.514 565 L N 1.187 122.503 121.223 0.155 0.000 2.325 565 L HA 0.537 4.881 4.340 0.007 0.000 0.278 565 L C -1.617 175.423 176.870 0.284 0.000 1.023 565 L CA -2.464 52.509 54.840 0.220 0.000 0.811 565 L CB 1.912 44.135 42.059 0.274 0.000 1.249 565 L HN -0.062 nan 8.230 nan 0.000 0.431 566 P HA -0.017 nan 4.420 nan 0.000 0.275 566 P C -0.874 176.463 177.300 0.062 0.000 1.227 566 P CA -0.215 62.964 63.100 0.132 0.000 0.781 566 P CB 0.525 32.272 31.700 0.077 0.000 0.906 567 Y N 3.667 123.840 120.300 -0.212 0.000 2.805 567 Y HA -0.038 4.516 4.550 0.007 0.000 0.337 567 Y C 0.665 176.211 175.900 -0.590 0.000 1.252 567 Y CA 0.442 58.153 58.100 -0.648 0.000 1.515 567 Y CB 0.519 38.726 38.460 -0.422 0.000 1.305 567 Y HN 0.327 nan 8.280 nan 0.000 0.600 568 R N 4.762 124.215 120.500 -1.744 0.000 2.476 568 R HA 0.175 4.519 4.340 0.007 0.000 0.305 568 R C -0.779 174.799 176.300 -1.203 0.000 0.965 568 R CA -1.006 54.490 56.100 -1.007 0.000 0.867 568 R CB 1.284 31.343 30.300 -0.401 0.000 1.176 568 R HN 0.654 nan 8.270 nan 0.000 0.447 569 E N 2.968 122.725 120.200 -0.739 0.000 2.436 569 E HA -0.034 4.320 4.350 0.007 0.000 0.262 569 E C -1.640 174.719 176.600 -0.402 0.000 1.063 569 E CA -1.590 54.529 56.400 -0.468 0.000 0.944 569 E CB 0.472 30.029 29.700 -0.239 0.000 0.950 569 E HN 0.336 nan 8.360 nan 0.000 0.444 570 P HA -0.167 nan 4.420 nan 0.000 0.215 570 P C 0.841 177.979 177.300 -0.271 0.000 1.153 570 P CA 2.084 65.033 63.100 -0.252 0.000 0.853 570 P CB 0.152 31.762 31.700 -0.149 0.000 0.788 571 A N -0.742 121.941 122.820 -0.228 0.000 2.178 571 A HA -0.145 4.179 4.320 0.007 0.000 0.218 571 A C 1.466 178.900 177.584 -0.250 0.000 1.157 571 A CA 1.412 53.320 52.037 -0.214 0.000 0.689 571 A CB -0.876 18.021 19.000 -0.172 0.000 0.787 571 A HN 0.124 nan 8.150 nan 0.000 0.465 572 E N -0.780 119.243 120.200 -0.295 0.000 2.609 572 E HA 0.213 4.567 4.350 0.007 0.000 0.208 572 E C 0.389 176.751 176.600 -0.396 0.000 1.013 572 E CA -0.002 56.210 56.400 -0.313 0.000 1.093 572 E CB 0.345 29.890 29.700 -0.258 0.000 1.129 572 E HN 0.468 nan 8.360 nan 0.000 0.450 573 R N 0.074 120.288 120.500 -0.476 0.000 2.700 573 R HA 0.154 4.498 4.340 0.007 0.000 0.377 573 R C 0.153 176.226 176.300 -0.378 0.000 1.130 573 R CA -0.092 55.584 56.100 -0.707 0.000 1.055 573 R CB 0.552 30.166 30.300 -1.144 0.000 1.387 573 R HN 0.024 nan 8.270 nan 0.000 0.580 574 D N 0.809 121.005 120.400 -0.341 0.000 2.263 574 D HA -0.097 4.548 4.640 0.007 0.000 0.208 574 D C 0.335 176.730 176.300 0.159 0.000 0.971 574 D CA 1.294 55.182 54.000 -0.187 0.000 0.867 574 D CB 0.229 40.785 40.800 -0.407 0.000 0.929 574 D HN 0.290 nan 8.370 nan 0.000 0.492 575 W N 0.000 121.403 121.300 0.172 0.000 2.388 575 W HA 0.000 4.663 4.660 0.005 0.000 0.303 575 W CA 0.000 57.507 57.345 0.270 0.000 1.226 575 W CB 0.000 29.565 29.460 0.175 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535