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 3i8v_1_B DATA FIRST_RESID 289 DATA SEQUENCE MNIPRFGVKT DQEELLAQEL ENLNKWGLNI FXVSDYAGGR SLTCIMYMIF DATA SEQUENCE QERDLLKKFR IPVDTMVTYM LTLEDHYHAD VAYHNSLHAA DVLQSTHVLL DATA SEQUENCE ATPALDAVFT DLEILAALFA AAIHDVDHPG VSNQFLINTN SELALMYNDE DATA SEQUENCE SVLENHHLAV GFKLLQEDNC DIFQNLSKRQ RQSLRKMVID MVLATDMSKH DATA SEQUENCE MTLLADLKTM VETKKVTSSG VLLLDNYSDR IQVLRNMVHC ADLSNPTKPL DATA SEQUENCE ELYRQWTDRI MAEFFQQGDR ERERGMEISP MCDKHTASVE KSQVGFIDYI DATA SEQUENCE VHPLWETWAD LVHPDAQEIL DTLEDNRDWY YSAI 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 289 M HA 0.000 nan 4.480 nan 0.000 0.227 289 M C 0.000 176.289 176.300 -0.018 0.000 1.140 289 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 289 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 290 N N 2.098 120.781 118.700 -0.028 0.000 2.520 290 N HA 0.333 5.071 4.740 -0.003 0.000 0.273 290 N C -1.256 174.219 175.510 -0.058 0.000 1.155 290 N CA -0.240 52.788 53.050 -0.037 0.000 0.967 290 N CB 0.796 39.259 38.487 -0.039 0.000 1.092 290 N HN 0.612 nan 8.380 nan 0.000 0.457 291 I N 5.111 125.644 120.570 -0.061 0.000 2.361 291 I HA 0.311 4.479 4.170 -0.003 0.000 0.282 291 I C -2.001 174.037 176.117 -0.131 0.000 1.075 291 I CA -2.094 59.143 61.300 -0.105 0.000 1.205 291 I CB -0.120 37.855 38.000 -0.042 0.000 1.406 291 I HN 0.340 nan 8.210 nan 0.000 0.481 292 P HA 0.220 nan 4.420 nan 0.000 0.270 292 P C 1.137 178.321 177.300 -0.193 0.000 1.223 292 P CA -0.421 62.587 63.100 -0.153 0.000 0.785 292 P CB 1.055 32.678 31.700 -0.127 0.000 0.923 293 R N 0.869 121.240 120.500 -0.215 0.000 2.133 293 R HA -0.187 4.152 4.340 -0.003 0.000 0.245 293 R C 0.670 176.777 176.300 -0.322 0.000 1.137 293 R CA 1.862 57.751 56.100 -0.353 0.000 0.947 293 R CB -0.447 29.481 30.300 -0.621 0.000 0.865 293 R HN 0.409 nan 8.270 nan 0.000 0.437 294 F N -0.582 119.385 119.950 0.028 0.000 2.730 294 F HA 0.351 4.876 4.527 -0.003 0.000 0.295 294 F C 1.394 177.146 175.800 -0.081 0.000 1.143 294 F CA 0.297 58.349 58.000 0.086 0.000 1.367 294 F CB 0.872 39.915 39.000 0.073 0.000 0.970 294 F HN 0.403 nan 8.300 nan 0.000 0.514 295 G N 0.161 108.705 108.800 -0.425 0.000 2.253 295 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.251 295 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.251 295 G C 0.069 174.759 174.900 -0.350 0.000 0.998 295 G CA 0.201 44.783 45.100 -0.863 0.000 0.621 295 G HN 0.665 nan 8.290 nan 0.000 0.524 296 V N -2.454 117.373 119.914 -0.146 0.000 3.114 296 V HA 0.847 4.965 4.120 -0.003 0.000 0.308 296 V C 0.123 176.198 176.094 -0.032 0.000 1.168 296 V CA -0.770 61.484 62.300 -0.077 0.000 1.015 296 V CB 1.709 33.511 31.823 -0.035 0.000 1.050 296 V HN 0.802 nan 8.190 nan 0.000 0.433 297 K N 1.474 121.856 120.400 -0.029 0.000 2.436 297 K HA 0.533 4.851 4.320 -0.003 0.000 0.275 297 K C -0.293 176.320 176.600 0.022 0.000 0.999 297 K CA 0.668 56.950 56.287 -0.010 0.000 0.980 297 K CB 0.839 33.330 32.500 -0.016 0.000 0.919 297 K HN 1.193 nan 8.250 nan 0.000 0.484 298 T N 2.251 116.827 114.554 0.036 0.000 2.993 298 T HA 0.196 4.544 4.350 -0.003 0.000 0.312 298 T C -0.655 174.070 174.700 0.041 0.000 1.115 298 T CA -0.857 61.278 62.100 0.058 0.000 1.027 298 T CB 1.246 70.179 68.868 0.107 0.000 1.116 298 T HN 0.668 nan 8.240 nan 0.000 0.464 299 D N 3.009 123.433 120.400 0.039 0.000 2.340 299 D HA 0.139 4.777 4.640 -0.003 0.000 0.220 299 D C 0.383 176.690 176.300 0.012 0.000 1.039 299 D CA 0.617 54.631 54.000 0.024 0.000 0.866 299 D CB 0.577 41.392 40.800 0.024 0.000 0.913 299 D HN 0.627 nan 8.370 nan 0.000 0.523 300 Q N 0.112 119.919 119.800 0.012 0.000 2.903 300 Q HA 0.101 4.439 4.340 -0.003 0.000 0.342 300 Q C 0.625 176.586 176.000 -0.064 0.000 0.808 300 Q CA -0.093 55.674 55.803 -0.061 0.000 1.004 300 Q CB 1.187 29.856 28.738 -0.115 0.000 1.470 300 Q HN 0.090 nan 8.270 nan 0.000 0.387 301 E N 1.155 121.364 120.200 0.015 0.000 2.118 301 E HA -0.245 4.104 4.350 -0.003 0.000 0.195 301 E C 1.187 177.846 176.600 0.098 0.000 0.992 301 E CA 1.329 57.796 56.400 0.113 0.000 0.804 301 E CB 0.472 30.237 29.700 0.108 0.000 0.741 301 E HN 0.300 nan 8.360 nan 0.000 0.458 302 E N 0.466 120.663 120.200 -0.004 0.000 2.072 302 E HA -0.112 4.236 4.350 -0.003 0.000 0.190 302 E C 2.279 178.811 176.600 -0.113 0.000 0.982 302 E CA 0.637 57.023 56.400 -0.023 0.000 0.803 302 E CB -0.197 29.482 29.700 -0.036 0.000 0.755 302 E HN 0.394 nan 8.360 nan 0.000 0.453 303 L N 0.331 121.389 121.223 -0.275 0.000 2.093 303 L HA -0.169 4.169 4.340 -0.003 0.000 0.208 303 L C 2.497 179.139 176.870 -0.380 0.000 1.085 303 L CA 0.491 55.034 54.840 -0.495 0.000 0.755 303 L CB -0.374 41.024 42.059 -1.103 0.000 0.904 303 L HN 0.148 nan 8.230 nan 0.000 0.435 304 L N 0.275 121.332 121.223 -0.277 0.000 2.046 304 L HA -0.139 4.200 4.340 -0.003 0.000 0.208 304 L C 2.649 179.338 176.870 -0.302 0.000 1.077 304 L CA 2.010 56.786 54.840 -0.106 0.000 0.747 304 L CB -0.752 41.288 42.059 -0.033 0.000 0.896 304 L HN 0.144 nan 8.230 nan 0.000 0.432 305 A N -1.231 121.442 122.820 -0.245 0.000 1.940 305 A HA -0.294 4.025 4.320 -0.003 0.000 0.219 305 A C 2.323 179.831 177.584 -0.126 0.000 1.176 305 A CA 1.951 53.853 52.037 -0.224 0.000 0.631 305 A CB -0.647 18.470 19.000 0.195 0.000 0.814 305 A HN 0.658 nan 8.150 nan 0.000 0.446 306 Q N -1.071 118.683 119.800 -0.077 0.000 2.079 306 Q HA -0.165 4.173 4.340 -0.003 0.000 0.200 306 Q C 1.990 177.976 176.000 -0.024 0.000 0.974 306 Q CA 1.295 57.078 55.803 -0.034 0.000 0.840 306 Q CB -0.073 28.647 28.738 -0.030 0.000 0.898 306 Q HN 0.591 nan 8.270 nan 0.000 0.430 307 E N 0.445 120.635 120.200 -0.016 0.000 2.106 307 E HA -0.136 4.213 4.350 -0.003 0.000 0.192 307 E C 1.962 178.535 176.600 -0.045 0.000 0.984 307 E CA 0.755 57.158 56.400 0.004 0.000 0.806 307 E CB -0.070 29.668 29.700 0.064 0.000 0.750 307 E HN 0.411 nan 8.360 nan 0.000 0.458 308 L N 1.306 122.451 121.223 -0.129 0.000 2.549 308 L HA -0.114 4.225 4.340 -0.003 0.000 0.229 308 L C 2.031 178.871 176.870 -0.050 0.000 1.158 308 L CA 0.463 55.219 54.840 -0.139 0.000 0.842 308 L CB -0.219 41.645 42.059 -0.325 0.000 0.952 308 L HN -0.050 nan 8.230 nan 0.000 0.452 309 E N 0.326 120.511 120.200 -0.026 0.000 2.204 309 E HA -0.149 4.200 4.350 -0.003 0.000 0.195 309 E C 1.149 177.769 176.600 0.032 0.000 0.990 309 E CA 0.795 57.205 56.400 0.016 0.000 0.821 309 E CB -0.218 29.494 29.700 0.020 0.000 0.750 309 E HN 0.568 nan 8.360 nan 0.000 0.477 310 N N 0.871 119.587 118.700 0.026 0.000 2.314 310 N HA -0.030 4.708 4.740 -0.003 0.000 0.200 310 N C 1.627 177.176 175.510 0.065 0.000 1.135 310 N CA -0.056 53.020 53.050 0.045 0.000 0.835 310 N CB 0.196 38.704 38.487 0.036 0.000 0.989 310 N HN 0.087 nan 8.380 nan 0.000 0.478 311 L N 1.518 122.782 121.223 0.069 0.000 2.064 311 L HA -0.177 4.161 4.340 -0.003 0.000 0.216 311 L C 1.017 178.014 176.870 0.211 0.000 1.077 311 L CA 1.787 56.693 54.840 0.110 0.000 0.766 311 L CB -0.387 41.730 42.059 0.095 0.000 0.890 311 L HN 0.103 nan 8.230 nan 0.000 0.435 312 N N -0.393 118.417 118.700 0.183 0.000 2.314 312 N HA 0.068 4.806 4.740 -0.003 0.000 0.200 312 N C -0.320 175.252 175.510 0.103 0.000 1.135 312 N CA 0.296 53.435 53.050 0.149 0.000 0.835 312 N CB 0.176 38.730 38.487 0.112 0.000 0.989 312 N HN 0.472 nan 8.380 nan 0.000 0.478 313 K N -0.845 119.634 120.400 0.131 0.000 2.259 313 K HA 0.163 4.481 4.320 -0.003 0.000 0.249 313 K C 0.285 177.016 176.600 0.219 0.000 0.942 313 K CA -0.798 55.582 56.287 0.155 0.000 0.816 313 K CB 1.971 34.540 32.500 0.116 0.000 1.155 313 K HN 0.012 nan 8.250 nan 0.000 0.428 314 W N 1.958 123.263 121.300 0.009 0.000 2.350 314 W HA -0.136 4.522 4.660 -0.003 0.000 0.289 314 W C 1.128 177.655 176.519 0.013 0.000 1.215 314 W CA 1.837 59.183 57.345 0.002 0.000 1.236 314 W CB 0.281 29.729 29.460 -0.021 0.000 1.130 314 W HN 0.895 nan 8.180 nan 0.000 0.541 315 G N 0.592 109.488 108.800 0.159 0.000 2.920 315 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.208 315 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.208 315 G C 0.604 175.521 174.900 0.027 0.000 1.159 315 G CA -0.449 44.696 45.100 0.074 0.000 0.784 315 G HN 0.006 nan 8.290 nan 0.000 0.535 316 L N 1.369 122.601 121.223 0.014 0.000 2.593 316 L HA 0.047 4.386 4.340 -0.003 0.000 0.287 316 L C -0.679 176.180 176.870 -0.018 0.000 1.243 316 L CA 0.535 55.374 54.840 -0.003 0.000 0.890 316 L CB 0.411 42.465 42.059 -0.007 0.000 1.134 316 L HN 0.065 nan 8.230 nan 0.000 0.502 317 N N 4.958 123.654 118.700 -0.006 0.000 2.546 317 N HA 0.061 4.800 4.740 -0.003 0.000 0.238 317 N C 0.663 176.149 175.510 -0.039 0.000 0.984 317 N CA -0.320 52.738 53.050 0.013 0.000 0.935 317 N CB 0.685 39.188 38.487 0.027 0.000 1.122 317 N HN 0.704 nan 8.380 nan 0.000 0.510 318 I N 3.748 124.251 120.570 -0.112 0.000 2.676 318 I HA 0.096 4.265 4.170 -0.003 0.000 0.259 318 I C 0.285 176.209 176.117 -0.321 0.000 1.194 318 I CA 0.553 61.717 61.300 -0.227 0.000 1.473 318 I CB -0.154 37.694 38.000 -0.254 0.000 1.096 318 I HN 0.314 nan 8.210 nan 0.000 0.443 322 S N 0.621 116.218 115.700 -0.172 0.000 2.365 322 S HA -0.279 4.189 4.470 -0.003 0.000 0.225 322 S C 1.532 176.050 174.600 -0.137 0.000 1.039 322 S CA 2.767 60.879 58.200 -0.147 0.000 1.033 322 S CB -0.346 62.755 63.200 -0.166 0.000 0.887 322 S HN 0.651 nan 8.310 nan 0.000 0.447 323 D N 0.160 120.426 120.400 -0.224 0.000 2.092 323 D HA -0.097 4.541 4.640 -0.003 0.000 0.193 323 D C 1.657 177.905 176.300 -0.087 0.000 0.994 323 D CA 1.603 55.473 54.000 -0.217 0.000 0.828 323 D CB -0.611 39.961 40.800 -0.381 0.000 0.963 323 D HN 0.698 nan 8.370 nan 0.000 0.450 324 Y N -0.051 120.233 120.300 -0.028 0.000 2.571 324 Y HA 0.119 4.667 4.550 -0.003 0.000 0.294 324 Y C 1.849 177.739 175.900 -0.016 0.000 1.141 324 Y CA 0.151 58.238 58.100 -0.022 0.000 1.308 324 Y CB 0.166 38.607 38.460 -0.031 0.000 1.002 324 Y HN -0.079 nan 8.280 nan 0.000 0.551 325 A N 0.016 122.886 122.820 0.084 0.000 2.500 325 A HA 0.458 4.777 4.320 -0.003 0.000 0.267 325 A C 1.675 179.268 177.584 0.016 0.000 1.290 325 A CA 0.377 52.441 52.037 0.046 0.000 0.928 325 A CB -0.785 18.223 19.000 0.013 0.000 1.066 325 A HN 0.456 nan 8.150 nan 0.000 0.516 326 G N -1.182 107.630 108.800 0.019 0.000 2.283 326 G HA2 0.098 4.057 3.960 -0.003 0.000 0.280 326 G HA3 0.098 4.057 3.960 -0.003 0.000 0.280 326 G C 1.465 176.354 174.900 -0.018 0.000 1.029 326 G CA 1.000 46.102 45.100 0.004 0.000 0.840 326 G HN 2.125 nan 8.290 nan 0.000 0.505 327 G N -1.590 107.189 108.800 -0.035 0.000 2.195 327 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.246 327 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.246 327 G C 0.728 175.592 174.900 -0.061 0.000 0.984 327 G CA 0.606 45.677 45.100 -0.049 0.000 0.633 327 G HN 0.941 nan 8.290 nan 0.000 0.525 328 R N 1.591 122.059 120.500 -0.052 0.000 4.394 328 R HA 0.333 4.671 4.340 -0.003 0.000 0.257 328 R C 1.993 178.251 176.300 -0.071 0.000 1.727 328 R CA 0.688 56.752 56.100 -0.060 0.000 1.497 328 R CB -0.127 30.146 30.300 -0.046 0.000 1.406 328 R HN 0.631 nan 8.270 nan 0.000 0.745 329 S N -0.478 115.163 115.700 -0.098 0.000 2.382 329 S HA -0.167 4.301 4.470 -0.003 0.000 0.228 329 S C 1.837 176.367 174.600 -0.117 0.000 1.027 329 S CA 0.587 58.718 58.200 -0.114 0.000 0.991 329 S CB -0.098 63.008 63.200 -0.157 0.000 0.823 329 S HN 0.337 nan 8.310 nan 0.000 0.469 330 L N 2.252 123.388 121.223 -0.145 0.000 2.027 330 L HA 0.005 4.344 4.340 -0.003 0.000 0.206 330 L C 2.488 179.301 176.870 -0.095 0.000 1.074 330 L CA 2.240 56.988 54.840 -0.154 0.000 0.745 330 L CB -1.475 40.450 42.059 -0.222 0.000 0.898 330 L HN 0.309 nan 8.230 nan 0.000 0.433 331 T N -1.303 113.203 114.554 -0.080 0.000 2.746 331 T HA -0.244 4.105 4.350 -0.003 0.000 0.267 331 T C 2.053 176.755 174.700 0.004 0.000 1.039 331 T CA 1.449 63.519 62.100 -0.051 0.000 1.142 331 T CB -0.916 67.915 68.868 -0.062 0.000 0.866 331 T HN 0.612 nan 8.240 nan 0.000 0.444 332 C N 0.873 120.174 119.300 0.001 0.000 2.442 332 C HA -0.046 4.413 4.460 -0.003 0.000 0.279 332 C C 2.531 177.577 174.990 0.092 0.000 1.237 332 C CA 0.398 59.451 59.018 0.059 0.000 1.722 332 C CB -1.293 26.463 27.740 0.027 0.000 2.056 332 C HN 0.487 nan 8.230 nan 0.000 0.469 333 I N 0.474 121.055 120.570 0.018 0.000 2.361 333 I HA -0.145 4.023 4.170 -0.003 0.000 0.251 333 I C 2.472 178.609 176.117 0.033 0.000 1.133 333 I CA 1.648 62.952 61.300 0.006 0.000 1.413 333 I CB -0.449 37.525 38.000 -0.045 0.000 1.073 333 I HN 0.429 nan 8.210 nan 0.000 0.424 334 M N -1.714 117.903 119.600 0.029 0.000 2.200 334 M HA -0.233 4.245 4.480 -0.003 0.000 0.265 334 M C 2.273 178.616 176.300 0.072 0.000 1.066 334 M CA 1.532 56.848 55.300 0.028 0.000 1.127 334 M CB -0.268 32.279 32.600 -0.089 0.000 1.379 334 M HN 0.300 nan 8.290 nan 0.000 0.420 335 Y N 1.013 121.297 120.300 -0.028 0.000 2.097 335 Y HA -0.328 4.220 4.550 -0.003 0.000 0.282 335 Y C 2.083 178.050 175.900 0.112 0.000 1.152 335 Y CA 2.088 60.204 58.100 0.028 0.000 1.136 335 Y CB -0.221 38.257 38.460 0.031 0.000 0.975 335 Y HN 0.185 nan 8.280 nan 0.000 0.498 336 M N -0.065 119.623 119.600 0.147 0.000 2.086 336 M HA -0.208 4.270 4.480 -0.003 0.000 0.261 336 M C 2.350 178.638 176.300 -0.020 0.000 1.067 336 M CA 1.595 56.931 55.300 0.059 0.000 1.116 336 M CB -1.375 31.295 32.600 0.117 0.000 1.348 336 M HN 0.390 nan 8.290 nan 0.000 0.407 337 I N -0.754 119.802 120.570 -0.023 0.000 2.208 337 I HA -0.309 3.860 4.170 -0.003 0.000 0.245 337 I C 2.212 178.332 176.117 0.006 0.000 1.097 337 I CA 1.236 62.450 61.300 -0.144 0.000 1.363 337 I CB -0.445 37.444 38.000 -0.184 0.000 1.051 337 I HN 0.050 nan 8.210 nan 0.000 0.413 338 F N 0.843 120.720 119.950 -0.121 0.000 2.146 338 F HA -0.197 4.329 4.527 -0.003 0.000 0.298 338 F C 2.718 178.448 175.800 -0.117 0.000 1.096 338 F CA 1.216 59.167 58.000 -0.081 0.000 1.275 338 F CB -0.670 38.300 39.000 -0.049 0.000 1.008 338 F HN 0.088 nan 8.300 nan 0.000 0.480 339 Q N 0.014 119.776 119.800 -0.063 0.000 2.050 339 Q HA -0.230 4.108 4.340 -0.003 0.000 0.202 339 Q C 2.187 178.160 176.000 -0.045 0.000 0.980 339 Q CA 1.583 57.315 55.803 -0.118 0.000 0.840 339 Q CB -0.673 27.920 28.738 -0.241 0.000 0.898 339 Q HN 0.388 nan 8.270 nan 0.000 0.424 340 E N 1.090 121.272 120.200 -0.030 0.000 2.097 340 E HA -0.171 4.177 4.350 -0.003 0.000 0.196 340 E C 1.379 177.992 176.600 0.023 0.000 1.000 340 E CA 1.338 57.745 56.400 0.011 0.000 0.804 340 E CB 0.060 29.773 29.700 0.021 0.000 0.740 340 E HN 0.178 nan 8.360 nan 0.000 0.454 341 R N -0.295 120.199 120.500 -0.009 0.000 2.334 341 R HA 0.075 4.413 4.340 -0.003 0.000 0.216 341 R C -0.031 176.254 176.300 -0.024 0.000 0.905 341 R CA 0.613 56.710 56.100 -0.005 0.000 1.064 341 R CB 0.252 30.534 30.300 -0.031 0.000 1.046 341 R HN 0.103 nan 8.270 nan 0.000 0.508 342 D N 0.247 120.633 120.400 -0.023 0.000 2.837 342 D HA -0.180 4.459 4.640 -0.003 0.000 0.230 342 D C 0.375 176.671 176.300 -0.006 0.000 1.152 342 D CA 0.434 54.426 54.000 -0.014 0.000 0.736 342 D CB -1.010 39.782 40.800 -0.013 0.000 1.084 342 D HN 0.263 nan 8.370 nan 0.000 0.429 343 L N -0.436 120.780 121.223 -0.012 0.000 2.240 343 L HA -0.012 4.326 4.340 -0.003 0.000 0.211 343 L C 2.474 179.467 176.870 0.205 0.000 1.106 343 L CA 0.402 55.273 54.840 0.052 0.000 0.793 343 L CB -0.230 41.663 42.059 -0.276 0.000 0.927 343 L HN 0.289 nan 8.230 nan 0.000 0.446 344 L N -0.382 120.947 121.223 0.178 0.000 2.027 344 L HA -0.207 4.131 4.340 -0.003 0.000 0.206 344 L C 2.578 179.519 176.870 0.119 0.000 1.074 344 L CA 1.438 56.388 54.840 0.183 0.000 0.745 344 L CB -0.536 41.605 42.059 0.138 0.000 0.898 344 L HN 0.226 nan 8.230 nan 0.000 0.433 345 K N 0.406 120.841 120.400 0.058 0.000 2.062 345 K HA -0.141 4.177 4.320 -0.003 0.000 0.205 345 K C 2.151 178.728 176.600 -0.039 0.000 1.051 345 K CA 1.107 57.402 56.287 0.013 0.000 0.941 345 K CB -0.058 32.438 32.500 -0.006 0.000 0.719 345 K HN 0.211 nan 8.250 nan 0.000 0.440 346 K N -0.212 120.134 120.400 -0.090 0.000 2.152 346 K HA -0.108 4.210 4.320 -0.003 0.000 0.206 346 K C 1.033 177.296 176.600 -0.562 0.000 1.048 346 K CA 1.261 57.350 56.287 -0.330 0.000 0.933 346 K CB 0.033 32.292 32.500 -0.401 0.000 0.721 346 K HN 0.061 nan 8.250 nan 0.000 0.447 347 F N 0.178 120.150 119.950 0.037 0.000 2.724 347 F HA 0.274 4.800 4.527 -0.002 0.000 0.310 347 F C -0.274 175.559 175.800 0.056 0.000 1.107 347 F CA -0.562 57.471 58.000 0.055 0.000 1.218 347 F CB 0.428 39.481 39.000 0.089 0.000 1.042 347 F HN -0.187 nan 8.300 nan 0.000 0.540 348 R N 0.870 121.453 120.500 0.139 0.000 3.322 348 R HA -0.204 4.135 4.340 -0.003 0.000 0.253 348 R C -0.601 175.770 176.300 0.117 0.000 0.987 348 R CA 0.390 56.550 56.100 0.101 0.000 0.666 348 R CB -2.627 27.716 30.300 0.071 0.000 1.072 348 R HN 0.322 nan 8.270 nan 0.000 0.447 349 I N 1.792 122.448 120.570 0.143 0.000 2.322 349 I HA 0.174 4.343 4.170 -0.003 0.000 0.292 349 I C -1.700 174.467 176.117 0.083 0.000 1.060 349 I CA -2.220 59.145 61.300 0.108 0.000 1.309 349 I CB 0.622 38.706 38.000 0.139 0.000 1.415 349 I HN -0.201 nan 8.210 nan 0.000 0.492 350 P HA -0.041 nan 4.420 nan 0.000 0.268 350 P C 0.843 178.181 177.300 0.062 0.000 1.204 350 P CA -0.023 63.109 63.100 0.053 0.000 0.768 350 P CB 1.099 32.821 31.700 0.038 0.000 0.842 351 V N 3.099 123.060 119.914 0.078 0.000 2.407 351 V HA -0.207 3.912 4.120 -0.003 0.000 0.248 351 V C 1.641 177.790 176.094 0.092 0.000 1.055 351 V CA 2.541 64.909 62.300 0.112 0.000 1.049 351 V CB -0.846 31.062 31.823 0.142 0.000 0.662 351 V HN 0.660 nan 8.190 nan 0.000 0.455 352 D N -1.664 118.771 120.400 0.058 0.000 2.183 352 D HA -0.148 4.491 4.640 -0.003 0.000 0.203 352 D C 1.915 178.235 176.300 0.033 0.000 0.969 352 D CA 1.615 55.637 54.000 0.037 0.000 0.842 352 D CB -0.689 40.126 40.800 0.024 0.000 0.957 352 D HN 0.467 nan 8.370 nan 0.000 0.484 353 T N 0.899 115.472 114.554 0.032 0.000 2.708 353 T HA -0.169 4.180 4.350 -0.003 0.000 0.266 353 T C 1.912 176.629 174.700 0.029 0.000 1.037 353 T CA 1.596 63.710 62.100 0.023 0.000 1.146 353 T CB -0.311 68.559 68.868 0.003 0.000 0.865 353 T HN 0.047 nan 8.240 nan 0.000 0.435 354 M N 1.237 120.851 119.600 0.024 0.000 2.082 354 M HA -0.088 4.390 4.480 -0.003 0.000 0.258 354 M C 2.143 178.468 176.300 0.041 0.000 1.069 354 M CA 1.507 56.814 55.300 0.011 0.000 1.102 354 M CB -0.663 31.949 32.600 0.020 0.000 1.336 354 M HN 0.075 nan 8.290 nan 0.000 0.404 355 V N -0.684 119.259 119.914 0.048 0.000 2.427 355 V HA -0.245 3.874 4.120 -0.003 0.000 0.248 355 V C 2.195 178.288 176.094 -0.002 0.000 1.051 355 V CA 2.172 64.478 62.300 0.010 0.000 1.048 355 V CB -1.271 30.534 31.823 -0.031 0.000 0.666 355 V HN 0.553 nan 8.190 nan 0.000 0.456 356 T N -0.726 113.839 114.554 0.018 0.000 2.708 356 T HA -0.251 4.097 4.350 -0.003 0.000 0.266 356 T C 1.765 176.479 174.700 0.023 0.000 1.037 356 T CA 2.230 64.340 62.100 0.017 0.000 1.146 356 T CB -0.382 68.504 68.868 0.031 0.000 0.865 356 T HN 0.579 nan 8.240 nan 0.000 0.435 357 Y N 1.532 121.801 120.300 -0.053 0.000 2.145 357 Y HA -0.091 4.457 4.550 -0.003 0.000 0.286 357 Y C 2.338 178.203 175.900 -0.058 0.000 1.145 357 Y CA 1.313 59.377 58.100 -0.061 0.000 1.148 357 Y CB -0.418 37.984 38.460 -0.096 0.000 0.981 357 Y HN 0.121 nan 8.280 nan 0.000 0.507 358 M N -0.555 118.995 119.600 -0.084 0.000 2.149 358 M HA -0.241 4.237 4.480 -0.003 0.000 0.261 358 M C 2.139 178.337 176.300 -0.170 0.000 1.064 358 M CA 1.697 56.906 55.300 -0.152 0.000 1.102 358 M CB -0.488 32.069 32.600 -0.071 0.000 1.369 358 M HN 0.321 nan 8.290 nan 0.000 0.408 359 L N -0.754 120.398 121.223 -0.119 0.000 2.056 359 L HA -0.178 4.161 4.340 -0.003 0.000 0.207 359 L C 2.543 179.357 176.870 -0.094 0.000 1.078 359 L CA 1.300 56.086 54.840 -0.090 0.000 0.749 359 L CB -1.006 41.016 42.059 -0.061 0.000 0.901 359 L HN 0.304 nan 8.230 nan 0.000 0.433 360 T N 0.325 114.805 114.554 -0.125 0.000 2.684 360 T HA -0.231 4.118 4.350 -0.003 0.000 0.267 360 T C 1.829 176.479 174.700 -0.083 0.000 1.036 360 T CA 1.577 63.628 62.100 -0.082 0.000 1.148 360 T CB -0.341 68.451 68.868 -0.126 0.000 0.863 360 T HN 0.117 nan 8.240 nan 0.000 0.436 361 L N 1.315 122.318 121.223 -0.366 0.000 1.989 361 L HA -0.101 4.237 4.340 -0.003 0.000 0.211 361 L C 2.512 179.377 176.870 -0.010 0.000 1.071 361 L CA 2.127 56.779 54.840 -0.313 0.000 0.749 361 L CB -0.697 41.054 42.059 -0.514 0.000 0.890 361 L HN 0.304 nan 8.230 nan 0.000 0.431 362 E N -0.909 119.278 120.200 -0.021 0.000 2.085 362 E HA -0.267 4.081 4.350 -0.003 0.000 0.194 362 E C 1.658 178.296 176.600 0.063 0.000 0.994 362 E CA 1.547 57.976 56.400 0.049 0.000 0.801 362 E CB -0.113 29.556 29.700 -0.051 0.000 0.743 362 E HN 0.534 nan 8.360 nan 0.000 0.453 363 D N -0.684 119.714 120.400 -0.003 0.000 2.309 363 D HA -0.118 4.520 4.640 -0.003 0.000 0.212 363 D C 0.826 177.002 176.300 -0.206 0.000 0.968 363 D CA 0.932 54.884 54.000 -0.080 0.000 0.882 363 D CB -0.098 40.636 40.800 -0.110 0.000 0.918 363 D HN 0.394 nan 8.370 nan 0.000 0.503 364 H N -1.883 117.119 119.070 -0.113 0.000 2.529 364 H HA 0.151 4.706 4.556 -0.003 0.000 0.277 364 H C -0.350 174.722 175.328 -0.427 0.000 1.004 364 H CA -0.125 55.782 56.048 -0.236 0.000 1.167 364 H CB 0.032 29.648 29.762 -0.244 0.000 1.445 364 H HN 0.078 nan 8.280 nan 0.000 0.554 365 Y N 0.813 121.000 120.300 -0.187 0.000 2.299 365 Y HA 0.143 4.692 4.550 -0.002 0.000 0.326 365 Y C 0.526 176.292 175.900 -0.223 0.000 1.164 365 Y CA -0.593 57.381 58.100 -0.209 0.000 1.234 365 Y CB 0.620 39.011 38.460 -0.114 0.000 1.219 365 Y HN 0.247 nan 8.280 nan 0.000 0.497 366 H N 2.134 121.306 119.070 0.170 0.000 2.562 366 H HA 0.259 4.813 4.556 -0.003 0.000 0.314 366 H C 0.508 175.893 175.328 0.096 0.000 1.079 366 H CA 0.049 56.159 56.048 0.102 0.000 1.349 366 H CB 1.655 31.474 29.762 0.095 0.000 1.432 366 H HN 0.924 nan 8.280 nan 0.000 0.479 367 A N 3.234 126.159 122.820 0.175 0.000 2.015 367 A HA -0.176 4.143 4.320 -0.003 0.000 0.219 367 A C 1.565 179.206 177.584 0.096 0.000 1.163 367 A CA 1.381 53.479 52.037 0.102 0.000 0.646 367 A CB -0.197 18.838 19.000 0.059 0.000 0.806 367 A HN 0.718 nan 8.150 nan 0.000 0.448 368 D N -0.805 119.660 120.400 0.108 0.000 2.349 368 D HA 0.089 4.727 4.640 -0.003 0.000 0.224 368 D C 0.134 176.488 176.300 0.089 0.000 1.029 368 D CA 0.105 54.149 54.000 0.073 0.000 0.879 368 D CB -0.467 40.354 40.800 0.035 0.000 0.906 368 D HN 0.127 nan 8.370 nan 0.000 0.528 369 V N 0.943 120.940 119.914 0.139 0.000 2.407 369 V HA 0.478 4.597 4.120 -0.003 0.000 0.278 369 V C 1.367 177.538 176.094 0.128 0.000 1.037 369 V CA -0.235 62.158 62.300 0.155 0.000 0.900 369 V CB 1.194 33.161 31.823 0.241 0.000 0.983 369 V HN 0.216 nan 8.190 nan 0.000 0.459 370 A N 3.935 126.825 122.820 0.117 0.000 1.968 370 A HA -0.109 4.209 4.320 -0.003 0.000 0.217 370 A C 1.697 179.350 177.584 0.115 0.000 1.169 370 A CA 1.530 53.626 52.037 0.097 0.000 0.638 370 A CB -0.217 18.833 19.000 0.082 0.000 0.812 370 A HN 0.925 nan 8.150 nan 0.000 0.446 371 Y N -1.243 119.035 120.300 -0.037 0.000 2.576 371 Y HA 0.219 4.767 4.550 -0.003 0.000 0.282 371 Y C 0.848 176.611 175.900 -0.228 0.000 1.139 371 Y CA 0.396 58.407 58.100 -0.148 0.000 1.265 371 Y CB 0.300 38.558 38.460 -0.336 0.000 1.376 371 Y HN 0.346 nan 8.280 nan 0.000 0.511 372 H N 2.104 121.216 119.070 0.069 0.000 2.966 372 H HA 0.171 4.725 4.556 -0.003 0.000 0.217 372 H C -0.716 174.678 175.328 0.110 0.000 1.906 372 H CA -0.176 55.851 56.048 -0.034 0.000 1.351 372 H CB -0.944 28.585 29.762 -0.388 0.000 1.722 372 H HN 0.403 nan 8.280 nan 0.000 0.562 373 N N -1.699 117.066 118.700 0.109 0.000 2.906 373 N HA 0.088 4.827 4.740 -0.003 0.000 0.327 373 N C 1.148 176.571 175.510 -0.144 0.000 1.344 373 N CA -0.375 52.744 53.050 0.114 0.000 0.823 373 N CB 0.437 38.961 38.487 0.061 0.000 1.351 373 N HN 0.056 nan 8.380 nan 0.000 0.604 374 S N -1.037 114.505 115.700 -0.264 0.000 2.447 374 S HA -0.120 4.349 4.470 -0.003 0.000 0.233 374 S C 1.571 175.909 174.600 -0.435 0.000 1.006 374 S CA 0.400 58.224 58.200 -0.627 0.000 0.957 374 S CB -0.538 62.438 63.200 -0.373 0.000 0.773 374 S HN 0.463 nan 8.310 nan 0.000 0.507 375 L N 1.980 123.050 121.223 -0.254 0.000 2.042 375 L HA -0.057 4.282 4.340 -0.003 0.000 0.210 375 L C 2.427 179.203 176.870 -0.156 0.000 1.076 375 L CA 2.247 56.968 54.840 -0.199 0.000 0.749 375 L CB -1.235 40.719 42.059 -0.174 0.000 0.893 375 L HN 0.547 nan 8.230 nan 0.000 0.432 376 H N -0.583 118.309 119.070 -0.298 0.000 2.321 376 H HA -0.046 4.509 4.556 -0.003 0.000 0.300 376 H C 2.056 177.188 175.328 -0.327 0.000 1.087 376 H CA 1.716 57.498 56.048 -0.443 0.000 1.319 376 H CB -0.189 29.214 29.762 -0.598 0.000 1.379 376 H HN 0.369 nan 8.280 nan 0.000 0.501 377 A N 1.186 123.682 122.820 -0.540 0.000 1.865 377 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 377 A C 2.694 180.058 177.584 -0.366 0.000 1.191 377 A CA 2.303 54.038 52.037 -0.504 0.000 0.623 377 A CB -1.581 16.924 19.000 -0.826 0.000 0.826 377 A HN 0.653 nan 8.150 nan 0.000 0.444 378 A N -0.180 122.432 122.820 -0.345 0.000 1.883 378 A HA -0.243 4.076 4.320 -0.003 0.000 0.217 378 A C 1.870 179.323 177.584 -0.218 0.000 1.186 378 A CA 2.385 54.280 52.037 -0.238 0.000 0.624 378 A CB -0.812 18.060 19.000 -0.214 0.000 0.822 378 A HN 0.586 nan 8.150 nan 0.000 0.444 379 D N -0.534 119.709 120.400 -0.262 0.000 2.097 379 D HA -0.125 4.514 4.640 -0.003 0.000 0.195 379 D C 1.799 177.910 176.300 -0.315 0.000 0.989 379 D CA 1.681 55.518 54.000 -0.272 0.000 0.827 379 D CB -0.184 40.420 40.800 -0.327 0.000 0.966 379 D HN 0.144 nan 8.370 nan 0.000 0.456 380 V N 0.483 120.161 119.914 -0.394 0.000 2.343 380 V HA -0.183 3.935 4.120 -0.003 0.000 0.247 380 V C 2.539 178.514 176.094 -0.198 0.000 1.051 380 V CA 1.514 63.611 62.300 -0.338 0.000 1.036 380 V CB -0.632 30.916 31.823 -0.459 0.000 0.654 380 V HN 0.291 nan 8.190 nan 0.000 0.451 381 L N 0.063 121.194 121.223 -0.153 0.000 2.012 381 L HA -0.201 4.138 4.340 -0.003 0.000 0.210 381 L C 2.452 179.324 176.870 0.003 0.000 1.073 381 L CA 2.141 56.949 54.840 -0.054 0.000 0.748 381 L CB -0.926 41.106 42.059 -0.044 0.000 0.891 381 L HN 0.301 nan 8.230 nan 0.000 0.431 382 Q N -0.572 119.207 119.800 -0.035 0.000 2.084 382 Q HA -0.161 4.177 4.340 -0.003 0.000 0.202 382 Q C 2.151 178.189 176.000 0.063 0.000 0.978 382 Q CA 2.082 57.904 55.803 0.031 0.000 0.844 382 Q CB -0.061 28.659 28.738 -0.031 0.000 0.898 382 Q HN 0.692 nan 8.270 nan 0.000 0.426 383 S N 0.146 115.809 115.700 -0.061 0.000 2.368 383 S HA -0.112 4.356 4.470 -0.003 0.000 0.225 383 S C 1.996 176.706 174.600 0.183 0.000 1.030 383 S CA 1.669 59.856 58.200 -0.021 0.000 0.999 383 S CB -0.470 62.598 63.200 -0.219 0.000 0.844 383 S HN 0.464 nan 8.310 nan 0.000 0.459 384 T N 0.990 115.594 114.554 0.084 0.000 2.746 384 T HA -0.169 4.180 4.350 -0.003 0.000 0.267 384 T C 1.717 176.504 174.700 0.146 0.000 1.039 384 T CA 1.807 63.955 62.100 0.080 0.000 1.142 384 T CB -0.530 68.347 68.868 0.015 0.000 0.866 384 T HN 0.599 nan 8.240 nan 0.000 0.444 385 H N 1.257 120.371 119.070 0.074 0.000 2.319 385 H HA -0.070 4.485 4.556 -0.003 0.000 0.297 385 H C 1.995 177.398 175.328 0.126 0.000 1.097 385 H CA 1.736 57.837 56.048 0.087 0.000 1.285 385 H CB -0.733 29.075 29.762 0.076 0.000 1.368 385 H HN 0.156 nan 8.280 nan 0.000 0.495 386 V N 0.559 120.475 119.914 0.004 0.000 2.307 386 V HA -0.225 3.894 4.120 -0.003 0.000 0.245 386 V C 2.836 178.988 176.094 0.096 0.000 1.045 386 V CA 1.827 64.140 62.300 0.021 0.000 1.024 386 V CB -0.704 31.306 31.823 0.313 0.000 0.651 386 V HN 0.382 nan 8.190 nan 0.000 0.449 387 L N -0.757 120.583 121.223 0.194 0.000 2.131 387 L HA -0.186 4.152 4.340 -0.003 0.000 0.210 387 L C 2.376 179.363 176.870 0.196 0.000 1.092 387 L CA 1.353 56.309 54.840 0.193 0.000 0.759 387 L CB -0.474 41.670 42.059 0.142 0.000 0.903 387 L HN 0.303 nan 8.230 nan 0.000 0.435 388 L N -0.524 120.782 121.223 0.138 0.000 2.131 388 L HA -0.183 4.156 4.340 -0.003 0.000 0.210 388 L C 2.543 179.494 176.870 0.135 0.000 1.092 388 L CA 1.008 55.941 54.840 0.156 0.000 0.759 388 L CB -0.495 41.635 42.059 0.118 0.000 0.903 388 L HN 0.251 nan 8.230 nan 0.000 0.435 389 A N -1.542 121.308 122.820 0.050 0.000 2.238 389 A HA -0.018 4.300 4.320 -0.003 0.000 0.208 389 A C 1.237 178.845 177.584 0.039 0.000 1.177 389 A CA 0.206 52.254 52.037 0.019 0.000 0.804 389 A CB -0.496 18.464 19.000 -0.067 0.000 0.823 389 A HN 0.243 nan 8.150 nan 0.000 0.482 390 T N 1.400 115.999 114.554 0.076 0.000 2.905 390 T HA 0.151 4.499 4.350 -0.003 0.000 0.299 390 T C -1.318 173.393 174.700 0.019 0.000 1.024 390 T CA -0.708 61.426 62.100 0.056 0.000 1.151 390 T CB 0.683 69.618 68.868 0.112 0.000 0.987 390 T HN 0.130 nan 8.240 nan 0.000 0.535 391 P HA -0.073 nan 4.420 nan 0.000 0.216 391 P C 1.177 178.449 177.300 -0.046 0.000 1.150 391 P CA 1.077 64.160 63.100 -0.028 0.000 0.843 391 P CB 0.017 31.693 31.700 -0.040 0.000 0.787 392 A N -1.309 121.472 122.820 -0.064 0.000 2.125 392 A HA -0.088 4.230 4.320 -0.003 0.000 0.219 392 A C 1.813 179.338 177.584 -0.099 0.000 1.156 392 A CA 1.178 53.159 52.037 -0.093 0.000 0.671 392 A CB -1.285 17.635 19.000 -0.133 0.000 0.794 392 A HN 0.198 nan 8.150 nan 0.000 0.459 393 L N -0.372 120.814 121.223 -0.061 0.000 2.857 393 L HA 0.139 4.477 4.340 -0.003 0.000 0.249 393 L C 0.191 177.023 176.870 -0.063 0.000 1.172 393 L CA -0.371 54.426 54.840 -0.072 0.000 0.980 393 L CB 0.214 42.305 42.059 0.053 0.000 1.299 393 L HN 0.256 nan 8.230 nan 0.000 0.535 394 D N 1.787 122.160 120.400 -0.045 0.000 2.472 394 D HA 0.037 4.676 4.640 -0.003 0.000 0.248 394 D C 1.080 177.350 176.300 -0.050 0.000 1.174 394 D CA 1.100 55.082 54.000 -0.029 0.000 0.883 394 D CB 0.935 41.719 40.800 -0.027 0.000 1.149 394 D HN 0.304 nan 8.370 nan 0.000 0.488 395 A N 2.742 125.546 122.820 -0.026 0.000 2.979 395 A HA -0.234 4.084 4.320 -0.003 0.000 0.260 395 A C 1.573 179.108 177.584 -0.080 0.000 1.282 395 A CA 1.123 53.142 52.037 -0.031 0.000 0.971 395 A CB -1.709 17.273 19.000 -0.030 0.000 1.124 395 A HN 0.473 nan 8.150 nan 0.000 0.826 396 V N -1.568 118.244 119.914 -0.171 0.000 2.346 396 V HA 0.071 4.190 4.120 -0.003 0.000 0.244 396 V C 1.274 177.170 176.094 -0.330 0.000 1.037 396 V CA 1.895 63.983 62.300 -0.354 0.000 1.029 396 V CB -0.419 31.011 31.823 -0.654 0.000 0.663 396 V HN 0.528 nan 8.190 nan 0.000 0.454 397 F N 0.940 120.908 119.950 0.030 0.000 2.379 397 F HA 0.452 4.978 4.527 -0.003 0.000 0.332 397 F C 1.036 176.865 175.800 0.049 0.000 1.096 397 F CA -0.994 57.032 58.000 0.044 0.000 1.105 397 F CB 0.589 39.622 39.000 0.054 0.000 1.189 397 F HN 0.007 nan 8.300 nan 0.000 0.515 398 T N -2.067 112.647 114.554 0.266 0.000 2.828 398 T HA 0.097 4.446 4.350 -0.003 0.000 0.290 398 T C 0.850 175.665 174.700 0.193 0.000 1.019 398 T CA -0.730 61.478 62.100 0.180 0.000 1.031 398 T CB 0.739 69.701 68.868 0.158 0.000 1.001 398 T HN 0.555 nan 8.240 nan 0.000 0.531 399 D N 0.005 120.512 120.400 0.179 0.000 2.218 399 D HA -0.081 4.558 4.640 -0.003 0.000 0.204 399 D C 1.835 178.342 176.300 0.345 0.000 0.976 399 D CA 0.701 54.845 54.000 0.239 0.000 0.853 399 D CB -0.036 40.878 40.800 0.191 0.000 0.939 399 D HN 0.396 nan 8.370 nan 0.000 0.481 400 L N 1.360 122.785 121.223 0.337 0.000 2.072 400 L HA -0.091 4.247 4.340 -0.003 0.000 0.205 400 L C 1.969 178.863 176.870 0.040 0.000 1.079 400 L CA 1.613 56.560 54.840 0.177 0.000 0.752 400 L CB -0.284 41.878 42.059 0.173 0.000 0.906 400 L HN -0.136 nan 8.230 nan 0.000 0.436 401 E N -0.434 119.822 120.200 0.092 0.000 2.106 401 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 401 E C 2.236 178.817 176.600 -0.033 0.000 0.984 401 E CA 1.578 58.002 56.400 0.040 0.000 0.806 401 E CB -0.163 29.606 29.700 0.116 0.000 0.750 401 E HN 0.545 nan 8.360 nan 0.000 0.458 402 I N 0.573 121.159 120.570 0.026 0.000 2.202 402 I HA -0.243 3.925 4.170 -0.003 0.000 0.242 402 I C 2.383 178.496 176.117 -0.007 0.000 1.091 402 I CA 0.468 61.774 61.300 0.010 0.000 1.368 402 I CB -0.115 37.929 38.000 0.074 0.000 1.058 402 I HN 0.134 nan 8.210 nan 0.000 0.410 403 L N 1.211 122.418 121.223 -0.027 0.000 2.013 403 L HA -0.230 4.109 4.340 -0.003 0.000 0.212 403 L C 2.592 179.481 176.870 0.031 0.000 1.073 403 L CA 2.270 57.063 54.840 -0.078 0.000 0.753 403 L CB -0.783 41.087 42.059 -0.314 0.000 0.890 403 L HN 0.222 nan 8.230 nan 0.000 0.432 404 A N -0.488 122.318 122.820 -0.024 0.000 1.865 404 A HA -0.198 4.121 4.320 -0.003 0.000 0.217 404 A C 2.474 180.121 177.584 0.105 0.000 1.191 404 A CA 2.332 54.388 52.037 0.032 0.000 0.623 404 A CB -1.384 17.610 19.000 -0.009 0.000 0.826 404 A HN 0.621 nan 8.150 nan 0.000 0.444 405 A N -0.392 122.444 122.820 0.028 0.000 1.883 405 A HA -0.096 4.222 4.320 -0.003 0.000 0.217 405 A C 2.205 179.835 177.584 0.076 0.000 1.186 405 A CA 1.685 53.728 52.037 0.009 0.000 0.624 405 A CB -0.679 18.272 19.000 -0.081 0.000 0.822 405 A HN 0.496 nan 8.150 nan 0.000 0.444 406 L N -2.437 118.862 121.223 0.126 0.000 2.093 406 L HA -0.110 4.228 4.340 -0.003 0.000 0.208 406 L C 2.475 179.506 176.870 0.268 0.000 1.085 406 L CA 1.412 56.369 54.840 0.195 0.000 0.755 406 L CB -0.506 41.697 42.059 0.240 0.000 0.904 406 L HN 0.487 nan 8.230 nan 0.000 0.435 407 F N 0.847 120.904 119.950 0.178 0.000 2.146 407 F HA -0.169 4.356 4.527 -0.003 0.000 0.298 407 F C 2.464 178.324 175.800 0.099 0.000 1.096 407 F CA 1.091 59.191 58.000 0.166 0.000 1.275 407 F CB -0.245 38.880 39.000 0.207 0.000 1.008 407 F HN -0.011 nan 8.300 nan 0.000 0.480 408 A N 0.590 123.524 122.820 0.190 0.000 1.892 408 A HA -0.174 4.144 4.320 -0.003 0.000 0.218 408 A C 2.434 180.042 177.584 0.040 0.000 1.188 408 A CA 2.196 54.290 52.037 0.095 0.000 0.631 408 A CB -1.658 17.415 19.000 0.121 0.000 0.822 408 A HN 0.508 nan 8.150 nan 0.000 0.447 409 A N -0.376 122.460 122.820 0.027 0.000 1.902 409 A HA 0.147 4.466 4.320 -0.003 0.000 0.217 409 A C 2.507 180.135 177.584 0.072 0.000 1.181 409 A CA 2.218 54.250 52.037 -0.008 0.000 0.623 409 A CB -1.011 17.960 19.000 -0.048 0.000 0.818 409 A HN 1.130 nan 8.150 nan 0.000 0.443 410 A N 0.362 123.177 122.820 -0.008 0.000 1.930 410 A HA -0.029 4.290 4.320 -0.003 0.000 0.217 410 A C 2.047 179.608 177.584 -0.037 0.000 1.175 410 A CA 1.510 53.514 52.037 -0.054 0.000 0.627 410 A CB -0.686 18.261 19.000 -0.089 0.000 0.815 410 A HN 1.048 nan 8.150 nan 0.000 0.443 411 I N -3.139 117.334 120.570 -0.162 0.000 3.728 411 I HA 0.019 4.188 4.170 -0.003 0.000 0.307 411 I C 1.978 178.041 176.117 -0.090 0.000 1.276 411 I CA 0.839 62.032 61.300 -0.178 0.000 1.285 411 I CB -0.571 37.172 38.000 -0.428 0.000 1.038 411 I HN 0.490 nan 8.210 nan 0.000 0.445 412 H N 0.674 119.710 119.070 -0.057 0.000 2.518 412 H HA -0.118 4.437 4.556 -0.003 0.000 0.292 412 H C 0.110 175.333 175.328 -0.175 0.000 1.068 412 H CA 1.494 57.526 56.048 -0.027 0.000 1.275 412 H CB -0.221 29.549 29.762 0.013 0.000 1.375 412 H HN 0.421 nan 8.280 nan 0.000 0.563 413 D N 1.085 120.975 120.400 -0.851 0.000 2.563 413 D HA 0.118 4.756 4.640 -0.003 0.000 0.237 413 D C -0.053 175.733 176.300 -0.856 0.000 1.282 413 D CA -0.289 53.077 54.000 -1.057 0.000 0.816 413 D CB 0.889 41.487 40.800 -0.336 0.000 1.066 413 D HN 0.114 nan 8.370 nan 0.000 0.501 414 V N 1.434 120.855 119.914 -0.821 0.000 2.788 414 V HA -0.042 4.076 4.120 -0.003 0.000 0.307 414 V C 0.704 176.544 176.094 -0.424 0.000 1.069 414 V CA 0.789 62.441 62.300 -1.080 0.000 1.173 414 V CB 0.751 32.142 31.823 -0.720 0.000 0.925 414 V HN 0.357 nan 8.190 nan 0.000 0.492 415 D N 2.873 122.983 120.400 -0.484 0.000 2.870 415 D HA -0.221 4.418 4.640 -0.003 0.000 0.228 415 D C 0.125 176.536 176.300 0.185 0.000 1.147 415 D CA 1.237 55.154 54.000 -0.138 0.000 0.757 415 D CB -1.426 39.417 40.800 0.072 0.000 1.091 415 D HN 0.865 nan 8.370 nan 0.000 0.429 416 H N -0.068 119.053 119.070 0.085 0.000 2.929 416 H HA 0.157 4.712 4.556 -0.003 0.000 0.317 416 H C -1.528 173.978 175.328 0.298 0.000 1.031 416 H CA -0.485 55.706 56.048 0.238 0.000 1.466 416 H CB 1.303 31.152 29.762 0.145 0.000 1.482 416 H HN 0.134 nan 8.280 nan 0.000 0.561 417 P HA 0.108 nan 4.420 nan 0.000 0.255 417 P C 0.607 178.032 177.300 0.209 0.000 1.248 417 P CA 1.016 64.243 63.100 0.212 0.000 0.807 417 P CB 0.593 32.312 31.700 0.032 0.000 1.150 418 G N -0.089 108.993 108.800 0.469 0.000 2.132 418 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.234 418 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.234 418 G C 0.008 174.991 174.900 0.137 0.000 0.989 418 G CA 0.086 45.376 45.100 0.316 0.000 0.676 418 G HN 0.561 nan 8.290 nan 0.000 0.522 419 V N -2.009 117.939 119.914 0.055 0.000 2.962 419 V HA 0.953 5.071 4.120 -0.003 0.000 0.313 419 V C 0.559 176.645 176.094 -0.013 0.000 1.099 419 V CA -0.142 62.071 62.300 -0.145 0.000 0.971 419 V CB 1.555 32.991 31.823 -0.645 0.000 1.028 419 V HN 1.425 nan 8.190 nan 0.000 0.430 420 S N 1.850 117.542 115.700 -0.014 0.000 2.624 420 S HA 0.245 4.713 4.470 -0.003 0.000 0.263 420 S C 0.873 175.497 174.600 0.040 0.000 1.287 420 S CA 0.003 58.213 58.200 0.018 0.000 0.990 420 S CB 0.441 63.618 63.200 -0.039 0.000 0.950 420 S HN 0.828 nan 8.310 nan 0.000 0.561 421 N N 0.947 119.660 118.700 0.022 0.000 2.060 421 N HA -0.192 4.546 4.740 -0.003 0.000 0.195 421 N C 1.722 177.264 175.510 0.054 0.000 1.028 421 N CA 1.807 54.871 53.050 0.024 0.000 0.861 421 N CB -0.825 37.674 38.487 0.020 0.000 1.029 421 N HN 0.746 nan 8.380 nan 0.000 0.428 422 Q N 0.128 119.960 119.800 0.054 0.000 2.096 422 Q HA -0.061 4.277 4.340 -0.003 0.000 0.204 422 Q C 1.853 177.891 176.000 0.064 0.000 0.982 422 Q CA 1.128 56.958 55.803 0.045 0.000 0.850 422 Q CB -0.661 28.093 28.738 0.028 0.000 0.901 422 Q HN 0.402 nan 8.270 nan 0.000 0.422 423 F N -0.148 119.778 119.950 -0.041 0.000 2.126 423 F HA -0.180 4.346 4.527 -0.001 0.000 0.299 423 F C 1.583 177.363 175.800 -0.032 0.000 1.096 423 F CA 1.399 59.378 58.000 -0.035 0.000 1.255 423 F CB -0.185 38.794 39.000 -0.035 0.000 0.997 423 F HN 0.100 nan 8.300 nan 0.000 0.479 424 L N -0.314 121.061 121.223 0.255 0.000 2.046 424 L HA -0.221 4.118 4.340 -0.003 0.000 0.208 424 L C 2.429 179.311 176.870 0.019 0.000 1.077 424 L CA 1.319 56.240 54.840 0.135 0.000 0.747 424 L CB -0.744 41.362 42.059 0.078 0.000 0.896 424 L HN 0.160 nan 8.230 nan 0.000 0.432 425 I N 0.090 120.664 120.570 0.008 0.000 2.179 425 I HA -0.270 3.899 4.170 -0.003 0.000 0.242 425 I C 2.079 178.160 176.117 -0.061 0.000 1.088 425 I CA 1.196 62.484 61.300 -0.019 0.000 1.357 425 I CB -0.428 37.568 38.000 -0.006 0.000 1.051 425 I HN 0.316 nan 8.210 nan 0.000 0.409 426 N N 0.269 118.907 118.700 -0.102 0.000 2.381 426 N HA -0.111 4.627 4.740 -0.003 0.000 0.182 426 N C 1.737 177.128 175.510 -0.197 0.000 1.025 426 N CA 1.749 54.708 53.050 -0.151 0.000 0.888 426 N CB -0.485 37.890 38.487 -0.187 0.000 0.965 426 N HN 0.478 nan 8.380 nan 0.000 0.438 427 T N -2.499 111.913 114.554 -0.236 0.000 3.107 427 T HA 0.059 4.407 4.350 -0.003 0.000 0.249 427 T C 0.605 175.243 174.700 -0.103 0.000 1.096 427 T CA -0.202 61.773 62.100 -0.207 0.000 1.012 427 T CB -0.172 68.549 68.868 -0.244 0.000 0.977 427 T HN 0.269 nan 8.240 nan 0.000 0.527 428 N N 1.552 120.204 118.700 -0.079 0.000 2.754 428 N HA -0.204 4.534 4.740 -0.003 0.000 0.248 428 N C -0.073 175.413 175.510 -0.039 0.000 1.093 428 N CA 0.491 53.510 53.050 -0.052 0.000 0.699 428 N CB -1.230 37.228 38.487 -0.049 0.000 1.016 428 N HN 0.811 nan 8.380 nan 0.000 0.552 429 S N -0.577 115.105 115.700 -0.030 0.000 2.584 429 S HA 0.058 4.526 4.470 -0.003 0.000 0.270 429 S C 1.197 175.775 174.600 -0.036 0.000 1.346 429 S CA 0.226 58.414 58.200 -0.020 0.000 1.018 429 S CB 1.672 64.875 63.200 0.006 0.000 0.899 429 S HN 0.391 nan 8.310 nan 0.000 0.542 430 E N 0.861 121.035 120.200 -0.044 0.000 2.130 430 E HA -0.166 4.182 4.350 -0.003 0.000 0.196 430 E C 1.707 178.250 176.600 -0.095 0.000 0.998 430 E CA 1.350 57.712 56.400 -0.064 0.000 0.806 430 E CB -0.249 29.417 29.700 -0.057 0.000 0.738 430 E HN 0.784 nan 8.360 nan 0.000 0.459 431 L N 0.008 121.177 121.223 -0.091 0.000 2.056 431 L HA -0.132 4.206 4.340 -0.003 0.000 0.207 431 L C 2.626 179.474 176.870 -0.036 0.000 1.078 431 L CA 0.954 55.738 54.840 -0.095 0.000 0.749 431 L CB -0.401 41.587 42.059 -0.119 0.000 0.901 431 L HN 0.211 nan 8.230 nan 0.000 0.433 432 A N 0.028 122.837 122.820 -0.018 0.000 1.902 432 A HA -0.160 4.159 4.320 -0.003 0.000 0.217 432 A C 2.233 179.805 177.584 -0.019 0.000 1.181 432 A CA 1.276 53.317 52.037 0.008 0.000 0.623 432 A CB -0.619 18.382 19.000 0.002 0.000 0.818 432 A HN 0.344 nan 8.150 nan 0.000 0.443 433 L N -1.640 119.550 121.223 -0.055 0.000 2.046 433 L HA -0.218 4.120 4.340 -0.003 0.000 0.208 433 L C 2.774 179.569 176.870 -0.124 0.000 1.077 433 L CA 1.889 56.687 54.840 -0.070 0.000 0.747 433 L CB -0.475 41.544 42.059 -0.068 0.000 0.896 433 L HN 0.545 nan 8.230 nan 0.000 0.432 434 M N -0.475 118.990 119.600 -0.225 0.000 2.108 434 M HA -0.242 4.236 4.480 -0.003 0.000 0.261 434 M C 1.165 177.138 176.300 -0.546 0.000 1.066 434 M CA 1.964 56.999 55.300 -0.443 0.000 1.107 434 M CB -0.276 31.929 32.600 -0.657 0.000 1.356 434 M HN 0.115 nan 8.290 nan 0.000 0.406 435 Y N 0.619 120.912 120.300 -0.012 0.000 2.658 435 Y HA 0.355 4.904 4.550 -0.002 0.000 0.276 435 Y C 0.381 176.277 175.900 -0.008 0.000 1.167 435 Y CA -0.819 57.276 58.100 -0.007 0.000 1.230 435 Y CB -0.883 37.572 38.460 -0.009 0.000 1.144 435 Y HN 0.355 nan 8.280 nan 0.000 0.529 436 N N 0.760 119.496 118.700 0.059 0.000 2.708 436 N HA -0.265 4.473 4.740 -0.003 0.000 0.249 436 N C -0.478 175.062 175.510 0.050 0.000 1.097 436 N CA 1.487 54.562 53.050 0.042 0.000 0.710 436 N CB -1.092 37.422 38.487 0.044 0.000 1.032 436 N HN 0.496 nan 8.380 nan 0.000 0.551 437 D N -1.915 118.520 120.400 0.059 0.000 2.978 437 D HA -0.161 4.477 4.640 -0.003 0.000 0.205 437 D C -0.341 175.991 176.300 0.053 0.000 1.093 437 D CA 1.368 55.396 54.000 0.047 0.000 1.006 437 D CB -0.684 40.131 40.800 0.025 0.000 1.116 437 D HN 0.519 nan 8.370 nan 0.000 0.419 438 E N 0.095 120.338 120.200 0.071 0.000 2.134 438 E HA 0.378 4.726 4.350 -0.003 0.000 0.278 438 E C 0.176 176.796 176.600 0.034 0.000 0.959 438 E CA -0.309 56.122 56.400 0.051 0.000 0.783 438 E CB 1.348 31.077 29.700 0.049 0.000 1.095 438 E HN 0.032 nan 8.360 nan 0.000 0.399 439 S N 1.340 117.048 115.700 0.013 0.000 3.410 439 S HA -0.163 4.306 4.470 -0.003 0.000 0.369 439 S C 1.508 176.066 174.600 -0.070 0.000 0.961 439 S CA 0.386 58.575 58.200 -0.019 0.000 1.248 439 S CB -1.309 61.874 63.200 -0.028 0.000 0.914 439 S HN 0.444 nan 8.310 nan 0.000 0.497 440 V N 0.674 120.574 119.914 -0.023 0.000 2.231 440 V HA -0.268 3.851 4.120 -0.003 0.000 0.248 440 V C 2.257 178.271 176.094 -0.133 0.000 1.054 440 V CA 2.521 64.823 62.300 0.004 0.000 1.015 440 V CB -0.501 31.354 31.823 0.054 0.000 0.638 440 V HN 0.697 nan 8.190 nan 0.000 0.444 441 L N -0.577 120.533 121.223 -0.189 0.000 2.056 441 L HA -0.179 4.160 4.340 -0.003 0.000 0.207 441 L C 2.639 179.104 176.870 -0.674 0.000 1.078 441 L CA 1.488 56.075 54.840 -0.421 0.000 0.749 441 L CB -0.561 41.284 42.059 -0.357 0.000 0.901 441 L HN 0.326 nan 8.230 nan 0.000 0.433 442 E N -0.055 119.974 120.200 -0.285 0.000 2.077 442 E HA -0.170 4.179 4.350 -0.003 0.000 0.193 442 E C 1.985 178.481 176.600 -0.174 0.000 0.989 442 E CA 0.855 57.204 56.400 -0.085 0.000 0.800 442 E CB -0.257 29.467 29.700 0.040 0.000 0.746 442 E HN 0.336 nan 8.360 nan 0.000 0.452 443 N N 0.046 118.541 118.700 -0.342 0.000 2.104 443 N HA -0.201 4.537 4.740 -0.003 0.000 0.190 443 N C 1.836 177.044 175.510 -0.503 0.000 1.024 443 N CA 1.408 54.115 53.050 -0.572 0.000 0.853 443 N CB -0.309 37.421 38.487 -1.262 0.000 1.008 443 N HN 0.283 nan 8.380 nan 0.000 0.424 444 H N 0.685 119.431 119.070 -0.540 0.000 2.357 444 H HA -0.042 4.512 4.556 -0.002 0.000 0.301 444 H C 1.835 177.091 175.328 -0.119 0.000 1.082 444 H CA 1.687 57.609 56.048 -0.209 0.000 1.342 444 H CB -0.089 29.592 29.762 -0.135 0.000 1.389 444 H HN 0.295 nan 8.280 nan 0.000 0.511 445 H N 0.070 119.069 119.070 -0.119 0.000 2.352 445 H HA -0.122 4.433 4.556 -0.002 0.000 0.299 445 H C 2.612 177.875 175.328 -0.109 0.000 1.097 445 H CA 1.480 57.429 56.048 -0.165 0.000 1.311 445 H CB -0.612 29.102 29.762 -0.080 0.000 1.377 445 H HN 0.356 nan 8.280 nan 0.000 0.504 446 L N 0.165 121.448 121.223 0.101 0.000 2.012 446 L HA -0.180 4.158 4.340 -0.003 0.000 0.210 446 L C 2.867 179.885 176.870 0.248 0.000 1.073 446 L CA 1.189 56.155 54.840 0.210 0.000 0.748 446 L CB -0.517 41.655 42.059 0.187 0.000 0.891 446 L HN 0.243 nan 8.230 nan 0.000 0.431 447 A N -0.716 122.162 122.820 0.097 0.000 1.902 447 A HA -0.139 4.179 4.320 -0.003 0.000 0.217 447 A C 2.313 179.936 177.584 0.063 0.000 1.181 447 A CA 1.739 53.847 52.037 0.118 0.000 0.623 447 A CB -0.777 18.305 19.000 0.137 0.000 0.818 447 A HN 0.201 nan 8.150 nan 0.000 0.443 448 V N -0.104 119.743 119.914 -0.112 0.000 2.307 448 V HA -0.155 3.964 4.120 -0.003 0.000 0.245 448 V C 2.858 178.906 176.094 -0.077 0.000 1.045 448 V CA 1.915 64.111 62.300 -0.173 0.000 1.024 448 V CB -1.502 30.100 31.823 -0.368 0.000 0.651 448 V HN 0.601 nan 8.190 nan 0.000 0.449 449 G N -0.570 108.203 108.800 -0.046 0.000 2.476 449 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.218 449 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.218 449 G C 1.490 176.463 174.900 0.122 0.000 1.164 449 G CA 1.157 46.239 45.100 -0.031 0.000 0.768 449 G HN 0.466 nan 8.290 nan 0.000 0.560 450 F N 0.988 121.074 119.950 0.227 0.000 2.206 450 F HA 0.105 4.630 4.527 -0.003 0.000 0.298 450 F C 2.557 178.451 175.800 0.156 0.000 1.090 450 F CA 1.428 59.571 58.000 0.237 0.000 1.323 450 F CB -0.071 39.032 39.000 0.171 0.000 1.028 450 F HN 0.127 nan 8.300 nan 0.000 0.492 451 K N 1.034 121.591 120.400 0.262 0.000 2.097 451 K HA -0.125 4.193 4.320 -0.003 0.000 0.206 451 K C 1.742 178.409 176.600 0.111 0.000 1.049 451 K CA 1.334 57.710 56.287 0.148 0.000 0.933 451 K CB -0.457 32.092 32.500 0.082 0.000 0.717 451 K HN 0.282 nan 8.250 nan 0.000 0.442 452 L N 0.861 122.143 121.223 0.099 0.000 2.362 452 L HA -0.096 4.243 4.340 -0.003 0.000 0.219 452 L C 1.939 178.966 176.870 0.261 0.000 1.134 452 L CA 0.520 55.412 54.840 0.086 0.000 0.807 452 L CB -0.345 41.678 42.059 -0.059 0.000 0.927 452 L HN 0.235 nan 8.230 nan 0.000 0.447 453 L N -0.687 120.703 121.223 0.279 0.000 2.265 453 L HA -0.218 4.120 4.340 -0.003 0.000 0.215 453 L C 2.226 179.160 176.870 0.107 0.000 1.117 453 L CA 1.101 56.025 54.840 0.140 0.000 0.782 453 L CB -0.355 41.741 42.059 0.061 0.000 0.914 453 L HN 0.391 nan 8.230 nan 0.000 0.441 454 Q N -0.605 119.261 119.800 0.111 0.000 2.425 454 Q HA 0.052 4.391 4.340 -0.003 0.000 0.204 454 Q C 0.259 176.300 176.000 0.067 0.000 0.933 454 Q CA 0.006 55.857 55.803 0.080 0.000 0.939 454 Q CB 0.336 29.120 28.738 0.076 0.000 1.044 454 Q HN 0.527 nan 8.270 nan 0.000 0.513 455 E N 1.357 121.601 120.200 0.074 0.000 2.391 455 E HA -0.007 4.342 4.350 -0.003 0.000 0.255 455 E C -0.632 176.002 176.600 0.058 0.000 1.187 455 E CA -0.335 56.101 56.400 0.060 0.000 0.941 455 E CB 0.418 30.151 29.700 0.056 0.000 1.010 455 E HN -0.010 nan 8.360 nan 0.000 0.458 456 D N 1.286 121.714 120.400 0.047 0.000 2.472 456 D HA -0.111 4.527 4.640 -0.003 0.000 0.248 456 D C 0.105 176.430 176.300 0.040 0.000 1.174 456 D CA 1.006 55.029 54.000 0.039 0.000 0.883 456 D CB -0.163 40.656 40.800 0.031 0.000 1.149 456 D HN 0.558 nan 8.370 nan 0.000 0.488 457 N N 2.843 121.565 118.700 0.036 0.000 2.738 457 N HA -0.246 4.493 4.740 -0.003 0.000 0.249 457 N C -0.429 175.108 175.510 0.045 0.000 1.047 457 N CA 0.174 53.244 53.050 0.032 0.000 0.707 457 N CB -1.104 37.400 38.487 0.027 0.000 0.937 457 N HN 0.417 nan 8.380 nan 0.000 0.545 458 C N -0.518 118.816 119.300 0.057 0.000 3.491 458 C HA 0.159 4.617 4.460 -0.003 0.000 0.298 458 C C 0.556 175.538 174.990 -0.013 0.000 1.424 458 C CA -0.327 58.756 59.018 0.109 0.000 1.772 458 C CB -0.301 27.565 27.740 0.210 0.000 2.447 458 C HN 0.472 nan 8.230 nan 0.000 0.670 459 D N 2.182 122.551 120.400 -0.052 0.000 2.508 459 D HA 0.130 4.768 4.640 -0.003 0.000 0.224 459 D C 1.380 177.545 176.300 -0.226 0.000 1.171 459 D CA -0.155 53.767 54.000 -0.130 0.000 1.006 459 D CB -0.115 40.666 40.800 -0.031 0.000 1.073 459 D HN 0.601 nan 8.370 nan 0.000 0.513 460 I N -1.102 119.171 120.570 -0.495 0.000 2.756 460 I HA -0.086 4.082 4.170 -0.003 0.000 0.262 460 I C 0.476 176.305 176.117 -0.479 0.000 1.225 460 I CA 0.755 61.734 61.300 -0.536 0.000 1.472 460 I CB -0.350 37.203 38.000 -0.746 0.000 1.094 460 I HN 0.014 nan 8.210 nan 0.000 0.454 461 F N 2.324 122.173 119.950 -0.168 0.000 2.660 461 F HA 0.164 4.690 4.527 -0.003 0.000 0.302 461 F C 2.398 178.163 175.800 -0.058 0.000 1.103 461 F CA -0.373 57.544 58.000 -0.139 0.000 1.340 461 F CB -0.741 38.136 39.000 -0.205 0.000 1.048 461 F HN 0.243 nan 8.300 nan 0.000 0.551 462 Q N 0.071 119.914 119.800 0.071 0.000 2.181 462 Q HA -0.202 4.136 4.340 -0.003 0.000 0.205 462 Q C 0.758 176.804 176.000 0.076 0.000 0.980 462 Q CA 1.779 57.619 55.803 0.062 0.000 0.862 462 Q CB -0.415 28.342 28.738 0.031 0.000 0.905 462 Q HN 0.276 nan 8.270 nan 0.000 0.429 463 N N 0.085 118.843 118.700 0.097 0.000 2.280 463 N HA 0.152 4.890 4.740 -0.003 0.000 0.192 463 N C -0.507 175.081 175.510 0.131 0.000 1.109 463 N CA -0.000 53.111 53.050 0.101 0.000 0.855 463 N CB 0.332 38.876 38.487 0.095 0.000 0.974 463 N HN 0.132 nan 8.380 nan 0.000 0.482 464 L N 1.376 122.689 121.223 0.151 0.000 2.439 464 L HA 0.073 4.411 4.340 -0.003 0.000 0.269 464 L C 1.249 178.166 176.870 0.079 0.000 1.179 464 L CA -0.016 54.908 54.840 0.140 0.000 0.828 464 L CB 0.478 42.590 42.059 0.087 0.000 1.106 464 L HN 0.067 nan 8.230 nan 0.000 0.467 465 S N 1.619 117.359 115.700 0.067 0.000 2.596 465 S HA 0.098 4.566 4.470 -0.003 0.000 0.260 465 S C 1.161 175.768 174.600 0.011 0.000 1.336 465 S CA -0.287 57.934 58.200 0.035 0.000 0.993 465 S CB 0.674 63.892 63.200 0.030 0.000 0.923 465 S HN 0.573 nan 8.310 nan 0.000 0.567 466 K N 1.318 121.719 120.400 0.001 0.000 2.001 466 K HA -0.137 4.181 4.320 -0.003 0.000 0.214 466 K C 2.308 178.888 176.600 -0.032 0.000 1.050 466 K CA 1.978 58.256 56.287 -0.016 0.000 0.934 466 K CB -0.575 31.918 32.500 -0.013 0.000 0.718 466 K HN 0.693 nan 8.250 nan 0.000 0.443 467 R N 0.148 120.632 120.500 -0.026 0.000 2.117 467 R HA -0.182 4.156 4.340 -0.003 0.000 0.243 467 R C 2.584 178.856 176.300 -0.047 0.000 1.143 467 R CA 2.052 58.129 56.100 -0.037 0.000 0.968 467 R CB -0.266 30.019 30.300 -0.026 0.000 0.863 467 R HN 0.478 nan 8.270 nan 0.000 0.444 468 Q N -0.220 119.561 119.800 -0.031 0.000 2.046 468 Q HA -0.131 4.208 4.340 -0.003 0.000 0.200 468 Q C 2.212 178.137 176.000 -0.126 0.000 0.975 468 Q CA 1.299 57.077 55.803 -0.042 0.000 0.836 468 Q CB -0.043 28.707 28.738 0.020 0.000 0.896 468 Q HN 0.283 nan 8.270 nan 0.000 0.428 469 R N 0.336 120.758 120.500 -0.130 0.000 2.091 469 R HA -0.170 4.169 4.340 -0.003 0.000 0.238 469 R C 2.316 178.510 176.300 -0.178 0.000 1.136 469 R CA 1.503 57.486 56.100 -0.196 0.000 0.959 469 R CB -0.073 30.160 30.300 -0.111 0.000 0.856 469 R HN 0.370 nan 8.270 nan 0.000 0.437 470 Q N -0.562 119.163 119.800 -0.125 0.000 2.079 470 Q HA -0.121 4.217 4.340 -0.003 0.000 0.200 470 Q C 2.225 178.153 176.000 -0.121 0.000 0.974 470 Q CA 1.594 57.326 55.803 -0.119 0.000 0.840 470 Q CB -0.092 28.590 28.738 -0.094 0.000 0.898 470 Q HN 0.214 nan 8.270 nan 0.000 0.430 471 S N 0.887 116.518 115.700 -0.115 0.000 2.368 471 S HA -0.118 4.350 4.470 -0.003 0.000 0.224 471 S C 1.912 176.462 174.600 -0.082 0.000 1.029 471 S CA 0.625 58.762 58.200 -0.105 0.000 0.988 471 S CB -0.242 62.904 63.200 -0.089 0.000 0.838 471 S HN 0.364 nan 8.310 nan 0.000 0.462 472 L N 2.407 123.549 121.223 -0.135 0.000 2.012 472 L HA -0.052 4.286 4.340 -0.003 0.000 0.210 472 L C 2.453 179.282 176.870 -0.069 0.000 1.073 472 L CA 2.446 57.185 54.840 -0.167 0.000 0.748 472 L CB -1.674 40.141 42.059 -0.407 0.000 0.891 472 L HN 0.462 nan 8.230 nan 0.000 0.431 473 R N 0.155 120.602 120.500 -0.089 0.000 2.091 473 R HA -0.240 4.098 4.340 -0.003 0.000 0.238 473 R C 2.503 178.791 176.300 -0.020 0.000 1.136 473 R CA 2.096 58.172 56.100 -0.040 0.000 0.959 473 R CB -0.292 29.848 30.300 -0.267 0.000 0.856 473 R HN 0.480 nan 8.270 nan 0.000 0.437 474 K N 0.151 120.526 120.400 -0.040 0.000 2.057 474 K HA -0.161 4.158 4.320 -0.003 0.000 0.207 474 K C 2.096 178.745 176.600 0.082 0.000 1.049 474 K CA 1.854 58.141 56.287 -0.000 0.000 0.931 474 K CB -0.076 32.406 32.500 -0.030 0.000 0.714 474 K HN 0.237 nan 8.250 nan 0.000 0.440 475 M N 0.393 120.055 119.600 0.103 0.000 2.132 475 M HA -0.152 4.326 4.480 -0.003 0.000 0.263 475 M C 2.177 178.552 176.300 0.125 0.000 1.065 475 M CA 1.233 56.615 55.300 0.136 0.000 1.122 475 M CB -0.048 32.626 32.600 0.122 0.000 1.365 475 M HN -0.000 nan 8.290 nan 0.000 0.411 476 V N 0.684 120.699 119.914 0.168 0.000 2.343 476 V HA -0.270 3.849 4.120 -0.003 0.000 0.247 476 V C 2.179 178.413 176.094 0.232 0.000 1.051 476 V CA 1.741 64.191 62.300 0.251 0.000 1.036 476 V CB -0.532 31.563 31.823 0.453 0.000 0.654 476 V HN 0.418 nan 8.190 nan 0.000 0.451 477 I N 0.162 120.853 120.570 0.201 0.000 2.208 477 I HA -0.262 3.907 4.170 -0.003 0.000 0.245 477 I C 2.487 178.661 176.117 0.096 0.000 1.097 477 I CA 1.980 63.362 61.300 0.135 0.000 1.363 477 I CB -0.438 37.593 38.000 0.052 0.000 1.051 477 I HN 0.398 nan 8.210 nan 0.000 0.413 478 D N 0.861 121.312 120.400 0.086 0.000 2.097 478 D HA -0.202 4.437 4.640 -0.003 0.000 0.195 478 D C 2.314 178.644 176.300 0.049 0.000 0.989 478 D CA 1.685 55.721 54.000 0.061 0.000 0.827 478 D CB -0.015 40.826 40.800 0.067 0.000 0.966 478 D HN 0.244 nan 8.370 nan 0.000 0.456 479 M N -0.191 119.445 119.600 0.061 0.000 2.086 479 M HA -0.144 4.334 4.480 -0.003 0.000 0.261 479 M C 2.427 178.769 176.300 0.070 0.000 1.067 479 M CA 0.896 56.224 55.300 0.046 0.000 1.116 479 M CB -0.043 32.581 32.600 0.040 0.000 1.348 479 M HN -0.073 nan 8.290 nan 0.000 0.407 480 V N 0.549 120.530 119.914 0.112 0.000 2.427 480 V HA -0.220 3.899 4.120 -0.003 0.000 0.248 480 V C 2.250 178.419 176.094 0.126 0.000 1.051 480 V CA 1.393 63.783 62.300 0.150 0.000 1.048 480 V CB -0.644 31.291 31.823 0.186 0.000 0.666 480 V HN 0.466 nan 8.190 nan 0.000 0.456 481 L N 0.343 121.615 121.223 0.081 0.000 2.131 481 L HA -0.130 4.208 4.340 -0.003 0.000 0.210 481 L C 2.574 179.463 176.870 0.031 0.000 1.092 481 L CA 1.454 56.323 54.840 0.047 0.000 0.759 481 L CB -0.689 41.384 42.059 0.024 0.000 0.903 481 L HN 0.382 nan 8.230 nan 0.000 0.435 482 A N -0.269 122.560 122.820 0.016 0.000 2.209 482 A HA -0.128 4.191 4.320 -0.003 0.000 0.212 482 A C 2.225 179.776 177.584 -0.054 0.000 1.158 482 A CA 1.528 53.541 52.037 -0.041 0.000 0.742 482 A CB -0.708 18.258 19.000 -0.056 0.000 0.790 482 A HN 0.524 nan 8.150 nan 0.000 0.472 483 T N -2.562 112.031 114.554 0.065 0.000 3.113 483 T HA -0.007 4.342 4.350 -0.003 0.000 0.256 483 T C 0.534 175.347 174.700 0.187 0.000 1.131 483 T CA 0.431 62.633 62.100 0.170 0.000 1.074 483 T CB -0.413 68.621 68.868 0.278 0.000 0.944 483 T HN 0.295 nan 8.240 nan 0.000 0.516 484 D N 1.454 121.924 120.400 0.116 0.000 2.363 484 D HA 0.043 4.682 4.640 -0.003 0.000 0.263 484 D C 1.220 177.585 176.300 0.107 0.000 1.258 484 D CA -0.296 53.771 54.000 0.112 0.000 0.907 484 D CB 0.585 41.425 40.800 0.066 0.000 1.107 484 D HN -0.026 nan 8.370 nan 0.000 0.495 485 M N 2.672 122.373 119.600 0.168 0.000 2.260 485 M HA -0.184 4.294 4.480 -0.003 0.000 0.261 485 M C 2.056 178.459 176.300 0.171 0.000 1.066 485 M CA 1.018 56.439 55.300 0.203 0.000 1.082 485 M CB -1.261 31.467 32.600 0.213 0.000 1.388 485 M HN 0.555 nan 8.290 nan 0.000 0.419 486 S N -0.312 115.461 115.700 0.122 0.000 2.469 486 S HA -0.097 4.371 4.470 -0.003 0.000 0.238 486 S C 1.519 176.166 174.600 0.079 0.000 0.998 486 S CA 0.743 59.004 58.200 0.101 0.000 0.957 486 S CB -0.201 63.044 63.200 0.075 0.000 0.764 486 S HN 0.350 nan 8.310 nan 0.000 0.514 487 K N 0.587 121.018 120.400 0.051 0.000 2.404 487 K HA 0.129 4.447 4.320 -0.003 0.000 0.194 487 K C 1.467 178.049 176.600 -0.029 0.000 1.023 487 K CA 0.624 56.910 56.287 -0.003 0.000 1.094 487 K CB -0.550 31.922 32.500 -0.046 0.000 0.841 487 K HN 0.734 nan 8.250 nan 0.000 0.523 488 H N 1.599 120.641 119.070 -0.046 0.000 2.290 488 H HA -0.064 4.490 4.556 -0.003 0.000 0.298 488 H C 1.868 177.192 175.328 -0.008 0.000 1.087 488 H CA 2.012 58.042 56.048 -0.030 0.000 1.291 488 H CB 0.182 30.024 29.762 0.133 0.000 1.369 488 H HN -0.105 nan 8.280 nan 0.000 0.492 489 M N 0.143 119.715 119.600 -0.047 0.000 2.117 489 M HA -0.148 4.331 4.480 -0.003 0.000 0.262 489 M C 2.293 178.514 176.300 -0.132 0.000 1.065 489 M CA 1.768 57.004 55.300 -0.107 0.000 1.114 489 M CB -1.123 31.498 32.600 0.035 0.000 1.361 489 M HN 0.374 nan 8.290 nan 0.000 0.408 490 T N 1.412 115.916 114.554 -0.083 0.000 2.652 490 T HA -0.145 4.204 4.350 -0.003 0.000 0.267 490 T C 1.932 176.565 174.700 -0.111 0.000 1.039 490 T CA 1.192 63.248 62.100 -0.074 0.000 1.153 490 T CB -0.398 68.442 68.868 -0.046 0.000 0.863 490 T HN 0.157 nan 8.240 nan 0.000 0.428 491 L N 0.630 121.759 121.223 -0.157 0.000 2.012 491 L HA -0.033 4.305 4.340 -0.003 0.000 0.210 491 L C 2.226 178.998 176.870 -0.164 0.000 1.073 491 L CA 1.381 56.122 54.840 -0.165 0.000 0.748 491 L CB -0.748 41.169 42.059 -0.236 0.000 0.891 491 L HN 0.196 nan 8.230 nan 0.000 0.431 492 L N -0.766 120.301 121.223 -0.259 0.000 2.027 492 L HA -0.094 4.244 4.340 -0.003 0.000 0.206 492 L C 2.514 179.311 176.870 -0.121 0.000 1.074 492 L CA 2.029 56.741 54.840 -0.214 0.000 0.745 492 L CB -1.057 40.804 42.059 -0.329 0.000 0.898 492 L HN 0.234 nan 8.230 nan 0.000 0.433 493 A N -0.966 121.788 122.820 -0.110 0.000 1.908 493 A HA -0.266 4.053 4.320 -0.003 0.000 0.218 493 A C 2.126 179.679 177.584 -0.053 0.000 1.181 493 A CA 2.125 54.122 52.037 -0.066 0.000 0.627 493 A CB -0.898 18.070 19.000 -0.052 0.000 0.818 493 A HN 0.596 nan 8.150 nan 0.000 0.445 494 D N -0.739 119.627 120.400 -0.057 0.000 2.144 494 D HA -0.107 4.531 4.640 -0.003 0.000 0.200 494 D C 1.875 178.151 176.300 -0.040 0.000 0.978 494 D CA 1.306 55.279 54.000 -0.044 0.000 0.833 494 D CB -0.115 40.658 40.800 -0.044 0.000 0.961 494 D HN 0.338 nan 8.370 nan 0.000 0.470 495 L N 1.862 123.059 121.223 -0.042 0.000 2.042 495 L HA -0.182 4.156 4.340 -0.003 0.000 0.210 495 L C 2.067 178.917 176.870 -0.035 0.000 1.076 495 L CA 1.769 56.593 54.840 -0.027 0.000 0.749 495 L CB -0.326 41.727 42.059 -0.010 0.000 0.893 495 L HN -0.163 nan 8.230 nan 0.000 0.432 496 K N -1.384 118.992 120.400 -0.040 0.000 2.026 496 K HA -0.148 4.171 4.320 -0.003 0.000 0.208 496 K C 1.896 178.474 176.600 -0.037 0.000 1.048 496 K CA 1.969 58.234 56.287 -0.038 0.000 0.929 496 K CB -0.414 32.065 32.500 -0.035 0.000 0.713 496 K HN 0.399 nan 8.250 nan 0.000 0.439 497 T N 1.622 116.156 114.554 -0.034 0.000 2.720 497 T HA -0.186 4.162 4.350 -0.003 0.000 0.268 497 T C 1.717 176.396 174.700 -0.035 0.000 1.037 497 T CA 1.264 63.345 62.100 -0.031 0.000 1.144 497 T CB -0.098 68.753 68.868 -0.028 0.000 0.864 497 T HN 0.220 nan 8.240 nan 0.000 0.444 498 M N 0.792 120.369 119.600 -0.037 0.000 2.117 498 M HA -0.099 4.380 4.480 -0.003 0.000 0.262 498 M C 2.239 178.507 176.300 -0.053 0.000 1.065 498 M CA 1.443 56.718 55.300 -0.042 0.000 1.114 498 M CB -0.350 32.226 32.600 -0.039 0.000 1.361 498 M HN 0.123 nan 8.290 nan 0.000 0.408 499 V N 0.435 120.314 119.914 -0.058 0.000 2.515 499 V HA -0.260 3.858 4.120 -0.003 0.000 0.250 499 V C 1.930 177.986 176.094 -0.063 0.000 1.058 499 V CA 1.771 64.028 62.300 -0.072 0.000 1.064 499 V CB -0.717 31.060 31.823 -0.077 0.000 0.675 499 V HN 0.510 nan 8.190 nan 0.000 0.461 500 E N 0.282 120.452 120.200 -0.050 0.000 2.118 500 E HA -0.186 4.163 4.350 -0.003 0.000 0.195 500 E C 1.605 178.179 176.600 -0.043 0.000 0.992 500 E CA 1.791 58.165 56.400 -0.044 0.000 0.804 500 E CB -0.085 29.594 29.700 -0.035 0.000 0.741 500 E HN 0.766 nan 8.360 nan 0.000 0.458 501 T N -0.844 113.684 114.554 -0.043 0.000 3.293 501 T HA 0.172 4.521 4.350 -0.003 0.000 0.276 501 T C -0.053 174.619 174.700 -0.047 0.000 1.003 501 T CA -0.728 61.348 62.100 -0.040 0.000 0.916 501 T CB -0.159 68.689 68.868 -0.033 0.000 1.134 501 T HN 0.022 nan 8.240 nan 0.000 0.530 502 K N 1.262 121.628 120.400 -0.057 0.000 2.355 502 K HA 0.331 4.650 4.320 -0.003 0.000 0.270 502 K C -0.670 175.894 176.600 -0.060 0.000 1.003 502 K CA -0.397 55.850 56.287 -0.067 0.000 0.957 502 K CB 0.590 33.039 32.500 -0.085 0.000 0.939 502 K HN 0.087 nan 8.250 nan 0.000 0.482 503 K N 2.023 122.385 120.400 -0.063 0.000 2.274 503 K HA 0.259 4.577 4.320 -0.003 0.000 0.262 503 K C -0.877 175.684 176.600 -0.065 0.000 0.961 503 K CA -0.986 55.267 56.287 -0.057 0.000 0.833 503 K CB 1.953 34.422 32.500 -0.051 0.000 1.102 503 K HN 0.575 nan 8.250 nan 0.000 0.436 504 V N -0.357 119.523 119.914 -0.057 0.000 2.581 504 V HA 0.516 4.635 4.120 -0.003 0.000 0.303 504 V C 0.482 176.546 176.094 -0.050 0.000 1.041 504 V CA -0.901 61.364 62.300 -0.058 0.000 0.907 504 V CB 1.216 33.008 31.823 -0.051 0.000 0.994 504 V HN 0.899 nan 8.190 nan 0.000 0.442 505 T N 0.373 114.896 114.554 -0.053 0.000 2.729 505 T HA 0.211 4.560 4.350 -0.003 0.000 0.298 505 T C 1.521 176.198 174.700 -0.038 0.000 1.013 505 T CA 0.686 62.759 62.100 -0.045 0.000 0.957 505 T CB 0.968 69.807 68.868 -0.047 0.000 1.130 505 T HN 1.088 nan 8.240 nan 0.000 0.526 506 S N 0.664 116.345 115.700 -0.032 0.000 2.390 506 S HA -0.216 4.252 4.470 -0.003 0.000 0.234 506 S C 1.776 176.359 174.600 -0.028 0.000 1.063 506 S CA 2.342 60.526 58.200 -0.027 0.000 1.108 506 S CB -1.261 61.924 63.200 -0.025 0.000 0.975 506 S HN 1.026 nan 8.310 nan 0.000 0.442 507 S N -0.552 115.129 115.700 -0.032 0.000 2.622 507 S HA 0.519 4.987 4.470 -0.003 0.000 0.236 507 S C 1.067 175.645 174.600 -0.038 0.000 0.956 507 S CA 0.455 58.636 58.200 -0.032 0.000 0.971 507 S CB 0.032 63.213 63.200 -0.031 0.000 0.782 507 S HN 1.362 nan 8.310 nan 0.000 0.468 508 G N 0.522 109.299 108.800 -0.039 0.000 2.198 508 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.257 508 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.257 508 G C -0.103 174.761 174.900 -0.060 0.000 1.042 508 G CA 0.050 45.123 45.100 -0.044 0.000 0.791 508 G HN 0.632 nan 8.290 nan 0.000 0.502 509 V N 1.060 120.936 119.914 -0.064 0.000 2.481 509 V HA 0.511 4.629 4.120 -0.003 0.000 0.286 509 V C 1.255 177.293 176.094 -0.093 0.000 1.042 509 V CA -0.814 61.438 62.300 -0.080 0.000 0.928 509 V CB 1.674 33.453 31.823 -0.074 0.000 0.986 509 V HN 0.361 nan 8.190 nan 0.000 0.462 510 L N 4.374 125.525 121.223 -0.119 0.000 2.485 510 L HA 0.176 4.515 4.340 -0.003 0.000 0.275 510 L C -0.197 176.593 176.870 -0.133 0.000 1.207 510 L CA 0.048 54.809 54.840 -0.131 0.000 0.855 510 L CB 0.509 42.470 42.059 -0.163 0.000 1.114 510 L HN 0.477 nan 8.230 nan 0.000 0.485 511 L N 4.895 126.052 121.223 -0.111 0.000 2.276 511 L HA 0.403 4.741 4.340 -0.003 0.000 0.286 511 L C -0.765 176.044 176.870 -0.101 0.000 1.024 511 L CA 0.154 54.934 54.840 -0.100 0.000 0.826 511 L CB 0.754 42.770 42.059 -0.072 0.000 1.211 511 L HN 0.390 nan 8.230 nan 0.000 0.422 512 L N 5.128 126.278 121.223 -0.121 0.000 2.335 512 L HA 0.340 4.678 4.340 -0.003 0.000 0.268 512 L C 0.504 177.339 176.870 -0.059 0.000 1.037 512 L CA -0.510 54.271 54.840 -0.097 0.000 0.895 512 L CB 1.019 42.996 42.059 -0.136 0.000 1.266 512 L HN 0.511 nan 8.230 nan 0.000 0.439 513 D N 1.732 122.110 120.400 -0.036 0.000 2.178 513 D HA -0.108 4.530 4.640 -0.003 0.000 0.201 513 D C 0.450 176.757 176.300 0.012 0.000 0.980 513 D CA 1.353 55.344 54.000 -0.015 0.000 0.842 513 D CB 0.239 41.031 40.800 -0.013 0.000 0.948 513 D HN 0.740 nan 8.370 nan 0.000 0.472 514 N N -2.860 115.855 118.700 0.025 0.000 2.455 514 N HA 0.121 4.859 4.740 -0.003 0.000 0.278 514 N C 0.238 175.807 175.510 0.099 0.000 1.291 514 N CA -0.845 52.244 53.050 0.065 0.000 0.780 514 N CB 0.855 39.373 38.487 0.051 0.000 1.520 514 N HN -0.226 nan 8.380 nan 0.000 0.486 515 Y N 1.067 121.386 120.300 0.032 0.000 2.097 515 Y HA -0.240 4.308 4.550 -0.003 0.000 0.282 515 Y C 2.624 178.554 175.900 0.050 0.000 1.152 515 Y CA 2.421 60.548 58.100 0.046 0.000 1.136 515 Y CB -0.680 37.799 38.460 0.033 0.000 0.975 515 Y HN 0.744 nan 8.280 nan 0.000 0.498 516 S N -0.051 115.607 115.700 -0.069 0.000 2.381 516 S HA -0.273 4.196 4.470 -0.003 0.000 0.230 516 S C 1.806 176.311 174.600 -0.157 0.000 1.052 516 S CA 2.225 60.342 58.200 -0.139 0.000 1.068 516 S CB -0.664 62.535 63.200 -0.002 0.000 0.918 516 S HN 0.671 nan 8.310 nan 0.000 0.448 517 D N 0.410 120.762 120.400 -0.081 0.000 2.149 517 D HA 0.022 4.661 4.640 -0.003 0.000 0.201 517 D C 2.387 178.673 176.300 -0.023 0.000 0.972 517 D CA 0.767 54.737 54.000 -0.049 0.000 0.835 517 D CB -0.292 40.490 40.800 -0.030 0.000 0.966 517 D HN 0.467 nan 8.370 nan 0.000 0.476 518 R N 0.015 120.505 120.500 -0.017 0.000 2.075 518 R HA -0.066 4.273 4.340 -0.003 0.000 0.232 518 R C 2.194 178.531 176.300 0.063 0.000 1.126 518 R CA 0.583 56.780 56.100 0.161 0.000 0.963 518 R CB -0.312 30.132 30.300 0.240 0.000 0.858 518 R HN 0.153 nan 8.270 nan 0.000 0.435 519 I N 1.359 121.780 120.570 -0.249 0.000 2.439 519 I HA -0.212 3.956 4.170 -0.003 0.000 0.251 519 I C 2.414 178.453 176.117 -0.131 0.000 1.139 519 I CA 1.341 62.478 61.300 -0.272 0.000 1.438 519 I CB -0.278 37.382 38.000 -0.567 0.000 1.085 519 I HN 0.131 nan 8.210 nan 0.000 0.427 520 Q N -0.225 119.512 119.800 -0.107 0.000 2.061 520 Q HA -0.190 4.149 4.340 -0.003 0.000 0.204 520 Q C 2.189 178.208 176.000 0.032 0.000 0.984 520 Q CA 2.648 58.427 55.803 -0.039 0.000 0.846 520 Q CB -0.097 28.619 28.738 -0.037 0.000 0.902 520 Q HN 0.409 nan 8.270 nan 0.000 0.421 521 V N 0.877 120.847 119.914 0.093 0.000 2.343 521 V HA -0.282 3.837 4.120 -0.003 0.000 0.247 521 V C 2.290 178.497 176.094 0.187 0.000 1.051 521 V CA 1.652 64.083 62.300 0.217 0.000 1.036 521 V CB -0.511 31.511 31.823 0.331 0.000 0.654 521 V HN 0.396 nan 8.190 nan 0.000 0.451 522 L N 0.184 121.426 121.223 0.032 0.000 2.109 522 L HA -0.142 4.196 4.340 -0.003 0.000 0.207 522 L C 2.802 179.636 176.870 -0.061 0.000 1.086 522 L CA 1.847 56.623 54.840 -0.108 0.000 0.760 522 L CB -0.647 41.256 42.059 -0.260 0.000 0.910 522 L HN 0.416 nan 8.230 nan 0.000 0.437 523 R N -0.137 120.341 120.500 -0.036 0.000 2.092 523 R HA -0.122 4.217 4.340 -0.003 0.000 0.231 523 R C 1.798 178.087 176.300 -0.019 0.000 1.119 523 R CA 1.571 57.653 56.100 -0.029 0.000 0.970 523 R CB -0.542 29.740 30.300 -0.031 0.000 0.864 523 R HN 0.358 nan 8.270 nan 0.000 0.440 524 N N 0.760 119.463 118.700 0.006 0.000 2.216 524 N HA -0.135 4.604 4.740 -0.003 0.000 0.183 524 N C 1.831 177.228 175.510 -0.189 0.000 1.017 524 N CA 1.480 54.533 53.050 0.005 0.000 0.861 524 N CB -0.099 38.454 38.487 0.111 0.000 0.986 524 N HN 0.356 nan 8.380 nan 0.000 0.428 525 M N 0.961 120.435 119.600 -0.210 0.000 2.086 525 M HA -0.126 4.353 4.480 -0.003 0.000 0.261 525 M C 1.765 177.854 176.300 -0.352 0.000 1.067 525 M CA 1.417 56.415 55.300 -0.502 0.000 1.116 525 M CB 0.010 32.490 32.600 -0.200 0.000 1.348 525 M HN -0.157 nan 8.290 nan 0.000 0.407 526 V N 0.100 119.904 119.914 -0.183 0.000 2.343 526 V HA -0.280 3.838 4.120 -0.003 0.000 0.247 526 V C 2.392 178.410 176.094 -0.127 0.000 1.051 526 V CA 2.304 64.513 62.300 -0.152 0.000 1.036 526 V CB -1.317 30.441 31.823 -0.108 0.000 0.654 526 V HN 0.612 nan 8.190 nan 0.000 0.451 527 H N -0.081 118.877 119.070 -0.187 0.000 2.319 527 H HA -0.208 4.346 4.556 -0.003 0.000 0.299 527 H C 2.298 177.510 175.328 -0.193 0.000 1.092 527 H CA 2.331 58.297 56.048 -0.137 0.000 1.302 527 H CB -0.713 28.993 29.762 -0.094 0.000 1.373 527 H HN 0.422 nan 8.280 nan 0.000 0.497 528 C N 0.495 119.508 119.300 -0.479 0.000 2.413 528 C HA -0.096 4.362 4.460 -0.003 0.000 0.276 528 C C 3.142 178.022 174.990 -0.183 0.000 1.236 528 C CA 1.138 59.725 59.018 -0.718 0.000 1.735 528 C CB -1.453 25.390 27.740 -1.496 0.000 2.031 528 C HN 0.779 nan 8.230 nan 0.000 0.474 529 A N 0.338 123.065 122.820 -0.156 0.000 1.908 529 A HA -0.263 4.056 4.320 -0.003 0.000 0.218 529 A C 1.861 179.404 177.584 -0.069 0.000 1.181 529 A CA 2.409 54.438 52.037 -0.014 0.000 0.627 529 A CB -0.765 18.181 19.000 -0.090 0.000 0.818 529 A HN 0.571 nan 8.150 nan 0.000 0.445 530 D N -0.309 120.025 120.400 -0.111 0.000 2.144 530 D HA -0.077 4.561 4.640 -0.003 0.000 0.199 530 D C 1.117 177.462 176.300 0.076 0.000 0.984 530 D CA 0.907 54.904 54.000 -0.006 0.000 0.834 530 D CB -0.131 40.699 40.800 0.050 0.000 0.955 530 D HN 0.398 nan 8.370 nan 0.000 0.465 531 L N 0.457 121.685 121.223 0.008 0.000 2.978 531 L HA 0.199 4.538 4.340 -0.003 0.000 0.239 531 L C 1.338 178.329 176.870 0.201 0.000 1.293 531 L CA -0.036 54.845 54.840 0.069 0.000 1.085 531 L CB 0.108 42.117 42.059 -0.083 0.000 1.432 531 L HN 0.026 nan 8.230 nan 0.000 0.512 532 S N -2.998 112.783 115.700 0.136 0.000 2.517 532 S HA -0.022 4.447 4.470 -0.003 0.000 0.214 532 S C 1.240 175.752 174.600 -0.147 0.000 0.991 532 S CA -0.082 58.185 58.200 0.112 0.000 0.906 532 S CB -0.214 63.078 63.200 0.153 0.000 0.789 532 S HN 0.514 nan 8.310 nan 0.000 0.513 533 N N 2.969 121.555 118.700 -0.189 0.000 2.091 533 N HA -0.081 4.658 4.740 -0.003 0.000 0.193 533 N C -1.331 173.974 175.510 -0.342 0.000 1.021 533 N CA 1.620 54.552 53.050 -0.196 0.000 0.862 533 N CB -0.849 37.603 38.487 -0.058 0.000 1.018 533 N HN 0.450 nan 8.380 nan 0.000 0.429 534 P HA -0.020 nan 4.420 nan 0.000 0.241 534 P C 0.918 177.882 177.300 -0.560 0.000 1.191 534 P CA 1.068 63.465 63.100 -1.171 0.000 0.771 534 P CB 0.075 31.335 31.700 -0.733 0.000 0.929 535 T N -4.939 109.389 114.554 -0.376 0.000 3.081 535 T HA 0.145 4.493 4.350 -0.003 0.000 0.250 535 T C 0.876 175.590 174.700 0.023 0.000 1.100 535 T CA 0.008 61.958 62.100 -0.250 0.000 1.038 535 T CB -0.222 68.346 68.868 -0.499 0.000 0.962 535 T HN -0.145 nan 8.240 nan 0.000 0.516 536 K N 2.056 122.438 120.400 -0.031 0.000 2.098 536 K HA 0.443 4.762 4.320 -0.003 0.000 0.244 536 K C -2.807 173.845 176.600 0.085 0.000 1.014 536 K CA -2.724 53.572 56.287 0.014 0.000 0.917 536 K CB 0.093 32.588 32.500 -0.007 0.000 1.072 536 K HN 0.038 nan 8.250 nan 0.000 0.477 537 P HA -0.057 nan 4.420 nan 0.000 0.264 537 P C 0.962 178.294 177.300 0.053 0.000 1.183 537 P CA -0.066 63.066 63.100 0.054 0.000 0.763 537 P CB 0.365 32.081 31.700 0.026 0.000 0.807 538 L N 4.209 125.432 121.223 -0.001 0.000 2.103 538 L HA -0.280 4.058 4.340 -0.003 0.000 0.215 538 L C 1.770 178.537 176.870 -0.172 0.000 1.080 538 L CA 2.150 56.934 54.840 -0.092 0.000 0.764 538 L CB -0.970 40.896 42.059 -0.322 0.000 0.890 538 L HN 0.315 nan 8.230 nan 0.000 0.435 539 E N -0.658 119.437 120.200 -0.176 0.000 2.118 539 E HA -0.192 4.157 4.350 -0.003 0.000 0.195 539 E C 2.182 178.647 176.600 -0.224 0.000 0.992 539 E CA 1.581 57.848 56.400 -0.222 0.000 0.804 539 E CB -0.324 29.266 29.700 -0.182 0.000 0.741 539 E HN 0.516 nan 8.360 nan 0.000 0.458 540 L N -0.668 120.497 121.223 -0.096 0.000 2.068 540 L HA -0.087 4.252 4.340 -0.003 0.000 0.204 540 L C 2.338 179.260 176.870 0.086 0.000 1.076 540 L CA 0.990 55.796 54.840 -0.056 0.000 0.753 540 L CB -0.683 41.482 42.059 0.177 0.000 0.910 540 L HN 0.191 nan 8.230 nan 0.000 0.439 541 Y N 2.053 122.434 120.300 0.135 0.000 2.139 541 Y HA -0.280 4.268 4.550 -0.003 0.000 0.282 541 Y C 2.669 178.695 175.900 0.210 0.000 1.179 541 Y CA 1.528 59.799 58.100 0.286 0.000 1.161 541 Y CB -0.532 38.058 38.460 0.216 0.000 0.970 541 Y HN 0.064 nan 8.280 nan 0.000 0.511 542 R N -0.279 120.198 120.500 -0.039 0.000 2.115 542 R HA -0.153 4.186 4.340 -0.003 0.000 0.230 542 R C 2.310 178.536 176.300 -0.123 0.000 1.111 542 R CA 1.561 57.568 56.100 -0.155 0.000 0.976 542 R CB -0.263 29.854 30.300 -0.305 0.000 0.870 542 R HN 0.521 nan 8.270 nan 0.000 0.445 543 Q N -0.686 118.958 119.800 -0.261 0.000 2.079 543 Q HA -0.159 4.179 4.340 -0.003 0.000 0.200 543 Q C 1.744 177.668 176.000 -0.127 0.000 0.974 543 Q CA 1.422 56.980 55.803 -0.409 0.000 0.840 543 Q CB -0.095 27.998 28.738 -1.075 0.000 0.898 543 Q HN 0.459 nan 8.270 nan 0.000 0.430 544 W N 0.591 122.006 121.300 0.193 0.000 2.358 544 W HA -0.169 4.489 4.660 -0.003 0.000 0.303 544 W C 2.424 179.054 176.519 0.185 0.000 1.208 544 W CA 1.048 58.572 57.345 0.299 0.000 1.274 544 W CB -0.338 29.355 29.460 0.388 0.000 1.138 544 W HN 0.083 nan 8.180 nan 0.000 0.515 545 T N 0.092 114.829 114.554 0.305 0.000 2.708 545 T HA -0.206 4.142 4.350 -0.003 0.000 0.266 545 T C 1.087 175.769 174.700 -0.031 0.000 1.037 545 T CA 1.787 63.924 62.100 0.063 0.000 1.146 545 T CB -0.559 68.295 68.868 -0.022 0.000 0.865 545 T HN 0.044 nan 8.240 nan 0.000 0.435 546 D N 0.834 121.230 120.400 -0.006 0.000 2.149 546 D HA -0.055 4.583 4.640 -0.003 0.000 0.198 546 D C 2.383 178.659 176.300 -0.039 0.000 0.990 546 D CA 0.996 54.972 54.000 -0.040 0.000 0.839 546 D CB -0.214 40.558 40.800 -0.046 0.000 0.948 546 D HN 0.328 nan 8.370 nan 0.000 0.460 547 R N -0.197 120.333 120.500 0.049 0.000 2.066 547 R HA -0.057 4.281 4.340 -0.003 0.000 0.232 547 R C 2.329 178.660 176.300 0.052 0.000 1.131 547 R CA 0.512 56.683 56.100 0.118 0.000 0.955 547 R CB -0.362 30.104 30.300 0.275 0.000 0.851 547 R HN 0.108 nan 8.270 nan 0.000 0.432 548 I N 0.664 121.194 120.570 -0.067 0.000 2.226 548 I HA -0.261 3.907 4.170 -0.003 0.000 0.245 548 I C 1.855 177.616 176.117 -0.594 0.000 1.100 548 I CA 1.578 62.556 61.300 -0.536 0.000 1.374 548 I CB -0.019 37.390 38.000 -0.986 0.000 1.057 548 I HN 0.138 nan 8.210 nan 0.000 0.413 549 M N 0.082 119.363 119.600 -0.532 0.000 2.175 549 M HA -0.056 4.422 4.480 -0.003 0.000 0.264 549 M C 2.464 178.401 176.300 -0.604 0.000 1.063 549 M CA 1.690 56.547 55.300 -0.738 0.000 1.119 549 M CB -1.917 30.247 32.600 -0.726 0.000 1.377 549 M HN 0.363 nan 8.290 nan 0.000 0.415 550 A N 0.000 122.670 122.820 -0.250 0.000 1.883 550 A HA -0.225 4.094 4.320 -0.003 0.000 0.217 550 A C 2.202 179.803 177.584 0.029 0.000 1.186 550 A CA 2.127 54.139 52.037 -0.043 0.000 0.624 550 A CB -0.810 18.198 19.000 0.013 0.000 0.822 550 A HN 0.582 nan 8.150 nan 0.000 0.444 551 E N -1.343 118.873 120.200 0.026 0.000 2.051 551 E HA -0.172 4.176 4.350 -0.003 0.000 0.192 551 E C 1.737 178.475 176.600 0.231 0.000 0.991 551 E CA 1.250 57.729 56.400 0.132 0.000 0.799 551 E CB -0.237 29.564 29.700 0.169 0.000 0.748 551 E HN 0.511 nan 8.360 nan 0.000 0.449 552 F N 0.142 120.024 119.950 -0.112 0.000 2.095 552 F HA -0.186 4.340 4.527 -0.002 0.000 0.298 552 F C 2.143 177.998 175.800 0.093 0.000 1.104 552 F CA 0.918 58.876 58.000 -0.071 0.000 1.232 552 F CB -0.804 38.084 39.000 -0.187 0.000 0.987 552 F HN 0.135 nan 8.300 nan 0.000 0.475 553 F N 0.276 120.320 119.950 0.156 0.000 2.171 553 F HA -0.193 4.332 4.527 -0.003 0.000 0.300 553 F C 2.590 178.408 175.800 0.029 0.000 1.090 553 F CA 1.204 59.238 58.000 0.057 0.000 1.293 553 F CB -1.549 37.462 39.000 0.020 0.000 1.013 553 F HN 0.107 nan 8.300 nan 0.000 0.486 554 Q N 0.181 120.118 119.800 0.228 0.000 2.119 554 Q HA -0.246 4.092 4.340 -0.003 0.000 0.201 554 Q C 2.307 178.349 176.000 0.071 0.000 0.972 554 Q CA 1.637 57.512 55.803 0.120 0.000 0.847 554 Q CB -0.165 28.625 28.738 0.086 0.000 0.903 554 Q HN 0.556 nan 8.270 nan 0.000 0.433 555 Q N -0.721 119.113 119.800 0.057 0.000 2.050 555 Q HA -0.143 4.195 4.340 -0.003 0.000 0.202 555 Q C 1.939 177.991 176.000 0.087 0.000 0.980 555 Q CA 1.664 57.456 55.803 -0.018 0.000 0.840 555 Q CB -0.445 28.243 28.738 -0.084 0.000 0.898 555 Q HN 0.494 nan 8.270 nan 0.000 0.424 556 G N 0.630 109.498 108.800 0.112 0.000 2.440 556 G HA2 -0.290 3.669 3.960 -0.003 0.000 0.218 556 G HA3 -0.290 3.669 3.960 -0.003 0.000 0.218 556 G C 0.932 175.883 174.900 0.085 0.000 1.154 556 G CA 1.115 46.280 45.100 0.108 0.000 0.767 556 G HN 0.409 nan 8.290 nan 0.000 0.552 557 D N 0.267 120.710 120.400 0.071 0.000 2.144 557 D HA -0.043 4.596 4.640 -0.003 0.000 0.199 557 D C 2.699 179.049 176.300 0.084 0.000 0.984 557 D CA 0.586 54.618 54.000 0.054 0.000 0.834 557 D CB -0.192 40.633 40.800 0.041 0.000 0.955 557 D HN 0.275 nan 8.370 nan 0.000 0.465 558 R N 0.549 121.117 120.500 0.113 0.000 2.075 558 R HA -0.044 4.294 4.340 -0.003 0.000 0.232 558 R C 2.202 178.636 176.300 0.222 0.000 1.126 558 R CA 0.773 56.972 56.100 0.166 0.000 0.963 558 R CB -0.178 30.229 30.300 0.177 0.000 0.858 558 R HN 0.310 nan 8.270 nan 0.000 0.435 559 E N 0.384 120.741 120.200 0.261 0.000 2.058 559 E HA -0.224 4.125 4.350 -0.003 0.000 0.194 559 E C 2.136 178.784 176.600 0.080 0.000 0.997 559 E CA 1.183 57.683 56.400 0.166 0.000 0.801 559 E CB -0.063 29.732 29.700 0.158 0.000 0.746 559 E HN 0.195 nan 8.360 nan 0.000 0.450 560 R N 0.880 121.426 120.500 0.077 0.000 2.073 560 R HA -0.176 4.162 4.340 -0.003 0.000 0.234 560 R C 2.062 178.390 176.300 0.047 0.000 1.134 560 R CA 1.653 57.786 56.100 0.055 0.000 0.952 560 R CB -0.010 30.325 30.300 0.059 0.000 0.850 560 R HN 0.183 nan 8.270 nan 0.000 0.433 561 E N -0.199 120.035 120.200 0.057 0.000 2.130 561 E HA -0.217 4.132 4.350 -0.003 0.000 0.196 561 E C 1.838 178.459 176.600 0.035 0.000 0.998 561 E CA 1.248 57.676 56.400 0.047 0.000 0.806 561 E CB -0.018 29.715 29.700 0.055 0.000 0.738 561 E HN 0.305 nan 8.360 nan 0.000 0.459 562 R N -0.547 119.974 120.500 0.036 0.000 2.310 562 R HA 0.084 4.423 4.340 -0.003 0.000 0.202 562 R C 0.884 177.175 176.300 -0.015 0.000 0.933 562 R CA 0.442 56.545 56.100 0.006 0.000 1.054 562 R CB 0.521 30.815 30.300 -0.010 0.000 0.985 562 R HN 0.228 nan 8.270 nan 0.000 0.489 563 G N 1.561 110.358 108.800 -0.004 0.000 2.176 563 G HA2 -0.307 3.652 3.960 -0.003 0.000 0.252 563 G HA3 -0.307 3.652 3.960 -0.003 0.000 0.252 563 G C 0.078 174.963 174.900 -0.025 0.000 1.024 563 G CA 0.269 45.362 45.100 -0.011 0.000 0.755 563 G HN 0.188 nan 8.290 nan 0.000 0.507 564 M N -0.568 119.013 119.600 -0.032 0.000 2.471 564 M HA 0.554 5.033 4.480 -0.003 0.000 0.309 564 M C 0.531 176.818 176.300 -0.022 0.000 1.186 564 M CA -0.912 54.357 55.300 -0.052 0.000 1.008 564 M CB 0.858 33.393 32.600 -0.109 0.000 1.551 564 M HN 0.081 nan 8.290 nan 0.000 0.477 565 E N 1.598 121.783 120.200 -0.026 0.000 2.415 565 E HA 0.145 4.494 4.350 -0.003 0.000 0.263 565 E C -1.137 175.469 176.600 0.010 0.000 0.995 565 E CA 0.296 56.693 56.400 -0.006 0.000 0.915 565 E CB 0.219 29.913 29.700 -0.010 0.000 0.951 565 E HN 0.380 nan 8.360 nan 0.000 0.449 566 I N 3.706 124.291 120.570 0.025 0.000 2.452 566 I HA 0.032 4.200 4.170 -0.003 0.000 0.287 566 I C 0.537 176.674 176.117 0.033 0.000 1.079 566 I CA -0.246 61.078 61.300 0.041 0.000 1.387 566 I CB 0.867 38.895 38.000 0.046 0.000 1.404 566 I HN 0.392 nan 8.210 nan 0.000 0.522 567 S N 7.442 123.159 115.700 0.028 0.000 2.576 567 S HA 0.138 4.606 4.470 -0.003 0.000 0.272 567 S C -2.141 172.459 174.600 0.001 0.000 1.352 567 S CA -0.786 57.412 58.200 -0.003 0.000 1.021 567 S CB 0.087 63.258 63.200 -0.048 0.000 0.887 567 S HN 0.426 nan 8.310 nan 0.000 0.542 568 P HA 0.105 nan 4.420 nan 0.000 0.262 568 P C 0.293 177.634 177.300 0.067 0.000 1.182 568 P CA 0.466 63.586 63.100 0.033 0.000 0.761 568 P CB 0.086 31.805 31.700 0.032 0.000 0.795 569 M N 0.411 120.088 119.600 0.128 0.000 2.875 569 M HA -0.275 4.203 4.480 -0.003 0.000 0.178 569 M C 0.314 176.818 176.300 0.338 0.000 0.644 569 M CA 0.809 56.244 55.300 0.225 0.000 0.665 569 M CB -2.005 30.744 32.600 0.248 0.000 2.406 569 M HN 0.369 nan 8.290 nan 0.000 0.333 570 C N -0.154 119.285 119.300 0.232 0.000 2.791 570 C HA 0.173 4.631 4.460 -0.003 0.000 0.270 570 C C 0.923 176.078 174.990 0.275 0.000 1.257 570 C CA -0.176 59.012 59.018 0.283 0.000 1.699 570 C CB -0.618 27.169 27.740 0.077 0.000 1.904 570 C HN 0.472 nan 8.230 nan 0.000 0.603 571 D N 1.404 121.899 120.400 0.158 0.000 2.396 571 D HA 0.105 4.743 4.640 -0.003 0.000 0.225 571 D C 1.316 177.444 176.300 -0.288 0.000 1.121 571 D CA -0.068 53.908 54.000 -0.040 0.000 0.853 571 D CB 0.703 41.510 40.800 0.011 0.000 1.043 571 D HN 0.478 nan 8.370 nan 0.000 0.500 572 K N 3.255 123.182 120.400 -0.787 0.000 2.209 572 K HA -0.167 4.151 4.320 -0.003 0.000 0.204 572 K C 0.877 177.081 176.600 -0.660 0.000 1.048 572 K CA 0.953 56.415 56.287 -1.374 0.000 0.940 572 K CB -0.127 31.498 32.500 -1.458 0.000 0.729 572 K HN 0.425 nan 8.250 nan 0.000 0.451 573 H N 1.051 119.963 119.070 -0.263 0.000 2.495 573 H HA -0.007 4.547 4.556 -0.003 0.000 0.287 573 H C 1.633 176.910 175.328 -0.084 0.000 1.033 573 H CA 1.780 57.744 56.048 -0.140 0.000 1.307 573 H CB 0.319 30.025 29.762 -0.092 0.000 1.401 573 H HN 0.628 nan 8.280 nan 0.000 0.555 574 T N -3.226 111.341 114.554 0.023 0.000 2.986 574 T HA 0.488 4.837 4.350 -0.003 0.000 0.264 574 T C 0.939 175.673 174.700 0.056 0.000 0.964 574 T CA 0.095 62.221 62.100 0.044 0.000 0.895 574 T CB 0.171 69.070 68.868 0.053 0.000 1.163 574 T HN 0.251 nan 8.240 nan 0.000 0.517 575 A N 1.478 124.339 122.820 0.068 0.000 2.354 575 A HA 0.692 5.011 4.320 -0.003 0.000 0.269 575 A C 0.273 177.960 177.584 0.171 0.000 1.109 575 A CA -0.455 51.683 52.037 0.168 0.000 0.800 575 A CB 0.638 19.853 19.000 0.359 0.000 1.045 575 A HN 0.381 nan 8.150 nan 0.000 0.489 576 S N 2.123 117.905 115.700 0.138 0.000 2.438 576 S HA 0.346 4.814 4.470 -0.003 0.000 0.316 576 S C 1.062 175.725 174.600 0.105 0.000 1.084 576 S CA -0.677 57.593 58.200 0.116 0.000 1.107 576 S CB 0.755 64.004 63.200 0.081 0.000 0.981 576 S HN 0.603 nan 8.310 nan 0.000 0.466 577 V N 5.413 125.394 119.914 0.113 0.000 2.287 577 V HA -0.153 3.966 4.120 -0.003 0.000 0.248 577 V C 2.168 178.264 176.094 0.003 0.000 1.053 577 V CA 2.225 64.550 62.300 0.042 0.000 1.027 577 V CB -0.773 31.095 31.823 0.074 0.000 0.646 577 V HN 0.798 nan 8.190 nan 0.000 0.447 578 E N -0.058 120.197 120.200 0.092 0.000 2.072 578 E HA -0.136 4.212 4.350 -0.003 0.000 0.190 578 E C 2.217 178.872 176.600 0.091 0.000 0.982 578 E CA 0.938 57.434 56.400 0.160 0.000 0.803 578 E CB -0.267 29.566 29.700 0.222 0.000 0.755 578 E HN 0.524 nan 8.360 nan 0.000 0.453 579 K N 0.227 120.677 120.400 0.085 0.000 2.097 579 K HA -0.006 4.312 4.320 -0.003 0.000 0.205 579 K C 2.247 178.893 176.600 0.076 0.000 1.050 579 K CA 1.226 57.570 56.287 0.094 0.000 0.938 579 K CB -0.047 32.503 32.500 0.083 0.000 0.718 579 K HN -0.046 nan 8.250 nan 0.000 0.442 580 S N 0.946 116.670 115.700 0.040 0.000 2.382 580 S HA -0.134 4.335 4.470 -0.003 0.000 0.228 580 S C 1.859 176.483 174.600 0.039 0.000 1.027 580 S CA 1.040 59.257 58.200 0.027 0.000 0.991 580 S CB -0.097 63.092 63.200 -0.019 0.000 0.823 580 S HN 0.261 nan 8.310 nan 0.000 0.469 581 Q N 0.738 120.508 119.800 -0.051 0.000 2.079 581 Q HA 0.002 4.341 4.340 -0.003 0.000 0.200 581 Q C 2.491 178.578 176.000 0.145 0.000 0.974 581 Q CA 0.912 56.702 55.803 -0.022 0.000 0.840 581 Q CB -0.927 27.473 28.738 -0.562 0.000 0.898 581 Q HN 0.420 nan 8.270 nan 0.000 0.430 582 V N 0.717 120.709 119.914 0.131 0.000 2.252 582 V HA -0.265 3.854 4.120 -0.003 0.000 0.249 582 V C 2.349 178.542 176.094 0.166 0.000 1.056 582 V CA 2.188 64.599 62.300 0.184 0.000 1.022 582 V CB -1.344 30.606 31.823 0.212 0.000 0.641 582 V HN 0.478 nan 8.190 nan 0.000 0.445 583 G N -1.184 107.713 108.800 0.163 0.000 2.418 583 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.217 583 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.217 583 G C 1.531 176.588 174.900 0.262 0.000 1.158 583 G CA 0.971 46.172 45.100 0.168 0.000 0.771 583 G HN 0.445 nan 8.290 nan 0.000 0.545 584 F N 1.649 121.655 119.950 0.093 0.000 2.095 584 F HA -0.033 4.493 4.527 -0.002 0.000 0.298 584 F C 2.484 178.354 175.800 0.117 0.000 1.104 584 F CA 0.950 59.008 58.000 0.097 0.000 1.232 584 F CB -0.422 38.603 39.000 0.042 0.000 0.987 584 F HN 0.123 nan 8.300 nan 0.000 0.475 585 I N -0.031 120.568 120.570 0.048 0.000 2.179 585 I HA -0.290 3.878 4.170 -0.003 0.000 0.242 585 I C 2.051 178.201 176.117 0.055 0.000 1.088 585 I CA 1.602 62.880 61.300 -0.037 0.000 1.357 585 I CB -0.620 37.428 38.000 0.079 0.000 1.051 585 I HN 0.034 nan 8.210 nan 0.000 0.409 586 D N -0.260 120.204 120.400 0.108 0.000 2.144 586 D HA -0.215 4.424 4.640 -0.003 0.000 0.199 586 D C 1.782 178.192 176.300 0.183 0.000 0.984 586 D CA 1.520 55.586 54.000 0.109 0.000 0.834 586 D CB -0.070 40.785 40.800 0.092 0.000 0.955 586 D HN 0.390 nan 8.370 nan 0.000 0.465 587 Y N -0.373 119.966 120.300 0.064 0.000 2.535 587 Y HA 0.134 4.683 4.550 -0.003 0.000 0.266 587 Y C 1.596 177.548 175.900 0.085 0.000 1.088 587 Y CA 0.384 58.535 58.100 0.085 0.000 1.285 587 Y CB 0.478 38.997 38.460 0.098 0.000 1.166 587 Y HN -0.197 nan 8.280 nan 0.000 0.525 588 I N -1.979 118.593 120.570 0.005 0.000 3.345 588 I HA 0.026 4.195 4.170 -0.003 0.000 0.258 588 I C 1.977 177.995 176.117 -0.164 0.000 1.134 588 I CA 0.696 61.889 61.300 -0.178 0.000 1.457 588 I CB -0.930 36.950 38.000 -0.199 0.000 1.425 588 I HN -0.075 nan 8.210 nan 0.000 0.461 589 V N 1.140 120.885 119.914 -0.283 0.000 2.346 589 V HA -0.197 3.922 4.120 -0.003 0.000 0.244 589 V C 2.566 178.719 176.094 0.098 0.000 1.037 589 V CA 1.740 63.929 62.300 -0.185 0.000 1.029 589 V CB -0.890 30.666 31.823 -0.446 0.000 0.663 589 V HN 0.456 nan 8.190 nan 0.000 0.454 590 H N 0.987 120.064 119.070 0.013 0.000 2.357 590 H HA -0.071 4.483 4.556 -0.003 0.000 0.301 590 H C -0.168 175.223 175.328 0.104 0.000 1.082 590 H CA 1.983 58.081 56.048 0.084 0.000 1.342 590 H CB -0.873 28.918 29.762 0.048 0.000 1.389 590 H HN 0.325 nan 8.280 nan 0.000 0.511 591 P HA -0.135 nan 4.420 nan 0.000 0.218 591 P C 1.906 179.229 177.300 0.037 0.000 1.149 591 P CA 0.698 63.859 63.100 0.101 0.000 0.817 591 P CB -0.124 31.622 31.700 0.076 0.000 0.785 592 L N -1.380 119.870 121.223 0.046 0.000 1.976 592 L HA -0.060 4.278 4.340 -0.003 0.000 0.209 592 L C 2.040 178.843 176.870 -0.112 0.000 1.071 592 L CA 1.831 56.650 54.840 -0.035 0.000 0.746 592 L CB -1.560 40.463 42.059 -0.060 0.000 0.890 592 L HN -0.063 nan 8.230 nan 0.000 0.432 593 W N 0.383 121.638 121.300 -0.075 0.000 2.374 593 W HA -0.147 4.511 4.660 -0.003 0.000 0.288 593 W C 2.666 179.144 176.519 -0.067 0.000 1.218 593 W CA 1.493 58.801 57.345 -0.061 0.000 1.245 593 W CB -0.155 29.223 29.460 -0.135 0.000 1.126 593 W HN 0.347 nan 8.180 nan 0.000 0.545 594 E N -0.398 119.796 120.200 -0.010 0.000 2.106 594 E HA -0.184 4.165 4.350 -0.003 0.000 0.192 594 E C 1.805 178.415 176.600 0.018 0.000 0.984 594 E CA 1.869 58.233 56.400 -0.061 0.000 0.806 594 E CB -0.115 29.505 29.700 -0.133 0.000 0.750 594 E HN 0.092 nan 8.360 nan 0.000 0.458 595 T N 0.602 115.167 114.554 0.019 0.000 2.904 595 T HA -0.143 4.205 4.350 -0.003 0.000 0.267 595 T C 1.193 175.907 174.700 0.023 0.000 1.059 595 T CA 0.913 63.017 62.100 0.008 0.000 1.137 595 T CB -0.339 68.527 68.868 -0.004 0.000 0.879 595 T HN 0.427 nan 8.240 nan 0.000 0.467 596 W N 2.081 123.302 121.300 -0.131 0.000 2.381 596 W HA -0.050 4.609 4.660 -0.003 0.000 0.301 596 W C 2.443 178.935 176.519 -0.046 0.000 1.205 596 W CA 1.100 58.355 57.345 -0.150 0.000 1.285 596 W CB -0.452 28.801 29.460 -0.345 0.000 1.133 596 W HN 0.286 nan 8.180 nan 0.000 0.521 597 A N 0.636 123.529 122.820 0.121 0.000 1.940 597 A HA -0.267 4.051 4.320 -0.003 0.000 0.219 597 A C 1.582 179.156 177.584 -0.016 0.000 1.176 597 A CA 2.310 54.385 52.037 0.063 0.000 0.631 597 A CB -1.159 17.924 19.000 0.138 0.000 0.814 597 A HN 0.312 nan 8.150 nan 0.000 0.446 598 D N -0.827 119.550 120.400 -0.037 0.000 2.117 598 D HA -0.132 4.506 4.640 -0.003 0.000 0.197 598 D C 1.800 178.023 176.300 -0.130 0.000 0.987 598 D CA 1.220 55.178 54.000 -0.071 0.000 0.829 598 D CB -0.146 40.609 40.800 -0.075 0.000 0.961 598 D HN 0.342 nan 8.370 nan 0.000 0.460 599 L N 0.213 121.291 121.223 -0.242 0.000 2.017 599 L HA -0.086 4.252 4.340 -0.003 0.000 0.208 599 L C 1.686 178.350 176.870 -0.343 0.000 1.073 599 L CA 1.347 55.987 54.840 -0.333 0.000 0.745 599 L CB -0.256 41.486 42.059 -0.528 0.000 0.894 599 L HN 0.124 nan 8.230 nan 0.000 0.432 600 V N -2.926 116.730 119.914 -0.431 0.000 3.249 600 V HA 0.219 4.337 4.120 -0.003 0.000 0.338 600 V C 0.662 176.661 176.094 -0.158 0.000 1.363 600 V CA -0.632 61.468 62.300 -0.333 0.000 1.205 600 V CB -1.824 29.729 31.823 -0.449 0.000 1.164 600 V HN 0.464 nan 8.190 nan 0.000 0.458 601 H N 3.687 122.652 119.070 -0.176 0.000 3.094 601 H HA 0.221 4.776 4.556 -0.003 0.000 0.320 601 H C -1.376 173.899 175.328 -0.089 0.000 1.000 601 H CA -0.345 55.637 56.048 -0.109 0.000 1.413 601 H CB 1.364 31.072 29.762 -0.090 0.000 1.405 601 H HN 0.314 nan 8.280 nan 0.000 0.586 602 P HA 0.086 nan 4.420 nan 0.000 0.263 602 P C -0.038 177.086 177.300 -0.292 0.000 1.448 602 P CA -0.038 62.609 63.100 -0.755 0.000 0.983 602 P CB 0.587 31.859 31.700 -0.712 0.000 1.481 603 D N 1.383 121.672 120.400 -0.185 0.000 2.221 603 D HA -0.094 4.544 4.640 -0.003 0.000 0.204 603 D C 1.460 177.714 176.300 -0.076 0.000 0.982 603 D CA 1.193 55.126 54.000 -0.111 0.000 0.857 603 D CB -0.231 40.521 40.800 -0.080 0.000 0.934 603 D HN 0.245 nan 8.370 nan 0.000 0.475 604 A N 0.170 122.967 122.820 -0.037 0.000 2.545 604 A HA 0.124 4.443 4.320 -0.003 0.000 0.277 604 A C 1.687 179.264 177.584 -0.011 0.000 1.301 604 A CA -0.217 51.826 52.037 0.009 0.000 0.935 604 A CB 0.308 19.442 19.000 0.223 0.000 1.093 604 A HN -0.092 nan 8.150 nan 0.000 0.519 605 Q N 0.717 120.496 119.800 -0.036 0.000 2.050 605 Q HA -0.179 4.160 4.340 -0.003 0.000 0.202 605 Q C 1.857 177.838 176.000 -0.031 0.000 0.980 605 Q CA 2.194 57.988 55.803 -0.015 0.000 0.840 605 Q CB -0.188 28.535 28.738 -0.026 0.000 0.898 605 Q HN 0.661 nan 8.270 nan 0.000 0.424 606 E N -0.156 120.007 120.200 -0.063 0.000 2.058 606 E HA -0.188 4.161 4.350 -0.003 0.000 0.194 606 E C 2.048 178.591 176.600 -0.095 0.000 0.997 606 E CA 1.367 57.728 56.400 -0.065 0.000 0.801 606 E CB -0.250 29.407 29.700 -0.073 0.000 0.746 606 E HN 0.476 nan 8.360 nan 0.000 0.450 607 I N 0.653 121.108 120.570 -0.191 0.000 2.194 607 I HA -0.312 3.856 4.170 -0.003 0.000 0.246 607 I C 2.483 178.481 176.117 -0.199 0.000 1.093 607 I CA 0.658 61.780 61.300 -0.297 0.000 1.355 607 I CB -0.136 37.520 38.000 -0.572 0.000 1.046 607 I HN 0.156 nan 8.210 nan 0.000 0.413 608 L N 0.392 121.557 121.223 -0.098 0.000 2.093 608 L HA -0.214 4.125 4.340 -0.003 0.000 0.208 608 L C 1.920 178.815 176.870 0.042 0.000 1.085 608 L CA 1.897 56.726 54.840 -0.017 0.000 0.755 608 L CB -0.798 41.280 42.059 0.030 0.000 0.904 608 L HN 0.196 nan 8.230 nan 0.000 0.435 609 D N -1.445 118.969 120.400 0.025 0.000 2.117 609 D HA -0.144 4.494 4.640 -0.003 0.000 0.198 609 D C 2.065 178.391 176.300 0.043 0.000 0.982 609 D CA 1.734 55.760 54.000 0.043 0.000 0.828 609 D CB -0.312 40.505 40.800 0.028 0.000 0.967 609 D HN 0.283 nan 8.370 nan 0.000 0.464 610 T N 1.223 115.786 114.554 0.016 0.000 2.746 610 T HA -0.139 4.210 4.350 -0.003 0.000 0.267 610 T C 1.883 176.608 174.700 0.042 0.000 1.039 610 T CA 0.520 62.637 62.100 0.028 0.000 1.142 610 T CB -0.324 68.553 68.868 0.015 0.000 0.866 610 T HN 0.021 nan 8.240 nan 0.000 0.444 611 L N 1.339 122.565 121.223 0.005 0.000 2.046 611 L HA -0.025 4.313 4.340 -0.003 0.000 0.208 611 L C 2.278 179.220 176.870 0.120 0.000 1.077 611 L CA 1.753 56.608 54.840 0.024 0.000 0.747 611 L CB -0.674 41.372 42.059 -0.022 0.000 0.896 611 L HN 0.247 nan 8.230 nan 0.000 0.432 612 E N -0.693 119.584 120.200 0.128 0.000 2.110 612 E HA -0.210 4.138 4.350 -0.003 0.000 0.193 612 E C 1.746 178.419 176.600 0.122 0.000 0.988 612 E CA 1.290 57.756 56.400 0.109 0.000 0.804 612 E CB -0.079 29.674 29.700 0.090 0.000 0.745 612 E HN 0.531 nan 8.360 nan 0.000 0.458 613 D N 0.338 120.812 120.400 0.125 0.000 2.144 613 D HA -0.114 4.524 4.640 -0.003 0.000 0.199 613 D C 1.555 177.989 176.300 0.223 0.000 0.984 613 D CA 0.758 54.847 54.000 0.149 0.000 0.834 613 D CB -0.254 40.614 40.800 0.114 0.000 0.955 613 D HN 0.100 nan 8.370 nan 0.000 0.465 614 N N 0.597 119.445 118.700 0.246 0.000 2.171 614 N HA -0.100 4.638 4.740 -0.003 0.000 0.184 614 N C 1.772 177.586 175.510 0.506 0.000 1.021 614 N CA 0.338 53.625 53.050 0.395 0.000 0.854 614 N CB -0.187 38.572 38.487 0.453 0.000 0.994 614 N HN 0.116 nan 8.380 nan 0.000 0.426 615 R N 1.443 122.165 120.500 0.371 0.000 2.096 615 R HA -0.155 4.184 4.340 -0.003 0.000 0.240 615 R C 1.255 177.754 176.300 0.332 0.000 1.139 615 R CA 1.653 57.952 56.100 0.331 0.000 0.952 615 R CB -0.688 29.712 30.300 0.167 0.000 0.854 615 R HN 0.162 nan 8.270 nan 0.000 0.436 616 D N -0.874 119.686 120.400 0.267 0.000 2.149 616 D HA -0.193 4.446 4.640 -0.003 0.000 0.198 616 D C 1.714 178.188 176.300 0.290 0.000 0.990 616 D CA 1.325 55.486 54.000 0.269 0.000 0.839 616 D CB -0.286 40.633 40.800 0.199 0.000 0.948 616 D HN 0.339 nan 8.370 nan 0.000 0.460 617 W N -0.285 121.090 121.300 0.125 0.000 2.355 617 W HA -0.221 4.437 4.660 -0.003 0.000 0.309 617 W C 1.768 178.284 176.519 -0.006 0.000 1.206 617 W CA 1.412 58.764 57.345 0.012 0.000 1.284 617 W CB -0.599 28.806 29.460 -0.092 0.000 1.145 617 W HN 0.015 nan 8.180 nan 0.000 0.502 618 Y N -1.189 119.310 120.300 0.331 0.000 2.293 618 Y HA -0.258 4.290 4.550 -0.002 0.000 0.291 618 Y C 2.292 178.220 175.900 0.046 0.000 1.137 618 Y CA 2.054 60.244 58.100 0.150 0.000 1.202 618 Y CB -1.434 37.186 38.460 0.267 0.000 0.990 618 Y HN 0.075 nan 8.280 nan 0.000 0.537 619 Y N -0.076 120.304 120.300 0.132 0.000 2.224 619 Y HA -0.223 4.325 4.550 -0.003 0.000 0.289 619 Y C 2.361 178.232 175.900 -0.049 0.000 1.146 619 Y CA 1.666 59.797 58.100 0.051 0.000 1.182 619 Y CB -0.448 38.051 38.460 0.065 0.000 0.983 619 Y HN -0.039 nan 8.280 nan 0.000 0.524 620 S N -0.187 115.406 115.700 -0.178 0.000 2.446 620 S HA 0.047 4.515 4.470 -0.003 0.000 0.225 620 S C 2.079 176.437 174.600 -0.403 0.000 1.016 620 S CA 0.613 58.615 58.200 -0.329 0.000 0.943 620 S CB -0.395 62.652 63.200 -0.255 0.000 0.786 620 S HN 0.551 nan 8.310 nan 0.000 0.508 621 A N 0.932 123.433 122.820 -0.532 0.000 2.168 621 A HA 0.232 4.550 4.320 -0.003 0.000 0.215 621 A C 0.956 178.364 177.584 -0.294 0.000 1.152 621 A CA 0.131 51.821 52.037 -0.578 0.000 0.716 621 A CB -0.511 17.888 19.000 -1.002 0.000 0.794 621 A HN 0.397 nan 8.150 nan 0.000 0.465 622 I N 0.000 120.440 120.570 -0.217 0.000 2.984 622 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 622 I CA 0.000 61.221 61.300 -0.131 0.000 1.566 622 I CB 0.000 37.932 38.000 -0.113 0.000 1.214 622 I HN 0.000 nan 8.210 nan 0.000 0.494