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 2qyk_1_A DATA FIRST_RESID 289 DATA SEQUENCE MNIPRFGVKT DQEELLAQEL ENLNKWGLNI FCVSDYAGGR 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 0.000 176.291 176.300 -0.016 0.000 1.140 289 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 289 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 290 N N 1.477 120.162 118.700 -0.026 0.000 2.456 290 N HA 0.469 5.209 4.740 -0.000 0.000 0.288 290 N C -1.583 173.892 175.510 -0.058 0.000 1.059 290 N CA -0.318 52.711 53.050 -0.036 0.000 0.946 290 N CB 1.156 39.621 38.487 -0.037 0.000 1.150 290 N HN 0.678 nan 8.380 nan 0.000 0.479 291 I N 4.458 124.990 120.570 -0.064 0.000 2.371 291 I HA 0.336 4.506 4.170 -0.000 0.000 0.282 291 I C -1.952 174.079 176.117 -0.143 0.000 1.031 291 I CA -1.989 59.243 61.300 -0.114 0.000 1.180 291 I CB 0.303 38.269 38.000 -0.058 0.000 1.336 291 I HN 0.332 nan 8.210 nan 0.000 0.467 292 P HA 0.205 nan 4.420 nan 0.000 0.271 292 P C 1.129 178.301 177.300 -0.213 0.000 1.244 292 P CA -0.394 62.605 63.100 -0.169 0.000 0.793 292 P CB 1.001 32.617 31.700 -0.139 0.000 0.984 293 R N 0.432 120.789 120.500 -0.240 0.000 2.094 293 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 293 R C 0.625 176.706 176.300 -0.365 0.000 1.137 293 R CA 1.798 57.665 56.100 -0.389 0.000 0.943 293 R CB -0.429 29.467 30.300 -0.673 0.000 0.850 293 R HN 0.391 nan 8.270 nan 0.000 0.433 294 F N -0.322 119.630 119.950 0.003 0.000 2.837 294 F HA 0.364 4.891 4.527 -0.000 0.000 0.298 294 F C 1.342 177.077 175.800 -0.107 0.000 1.161 294 F CA 0.195 58.232 58.000 0.062 0.000 1.353 294 F CB 0.856 39.894 39.000 0.063 0.000 0.951 294 F HN 0.398 nan 8.300 nan 0.000 0.508 295 G N 0.154 108.670 108.800 -0.474 0.000 2.267 295 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 295 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 295 G C 0.149 174.841 174.900 -0.347 0.000 0.998 295 G CA 0.343 44.906 45.100 -0.894 0.000 0.620 295 G HN 0.698 nan 8.290 nan 0.000 0.529 296 V N -2.975 116.856 119.914 -0.137 0.000 3.130 296 V HA 0.839 4.959 4.120 -0.000 0.000 0.310 296 V C 0.195 176.274 176.094 -0.026 0.000 1.158 296 V CA -0.806 61.452 62.300 -0.070 0.000 1.029 296 V CB 1.821 33.629 31.823 -0.024 0.000 1.057 296 V HN 0.508 nan 8.190 nan 0.000 0.436 297 K N 0.841 121.227 120.400 -0.023 0.000 2.295 297 K HA 0.571 4.891 4.320 -0.000 0.000 0.270 297 K C -0.469 176.147 176.600 0.026 0.000 1.011 297 K CA 0.380 56.663 56.287 -0.007 0.000 0.953 297 K CB 0.867 33.358 32.500 -0.014 0.000 0.956 297 K HN 1.157 nan 8.250 nan 0.000 0.477 298 T N 1.988 116.565 114.554 0.037 0.000 3.097 298 T HA 0.164 4.514 4.350 -0.000 0.000 0.332 298 T C -0.958 173.766 174.700 0.041 0.000 1.269 298 T CA -0.808 61.328 62.100 0.060 0.000 1.076 298 T CB 1.011 69.946 68.868 0.112 0.000 1.209 298 T HN 0.636 nan 8.240 nan 0.000 0.474 299 D N 3.256 123.677 120.400 0.034 0.000 2.342 299 D HA 0.143 4.783 4.640 -0.000 0.000 0.221 299 D C 0.330 176.628 176.300 -0.004 0.000 1.101 299 D CA 0.343 54.352 54.000 0.014 0.000 0.837 299 D CB 0.716 41.524 40.800 0.013 0.000 0.938 299 D HN 0.616 nan 8.370 nan 0.000 0.508 300 Q N 0.389 120.183 119.800 -0.009 0.000 2.632 300 Q HA 0.095 4.435 4.340 -0.000 0.000 0.352 300 Q C 0.749 176.698 176.000 -0.085 0.000 0.821 300 Q CA -0.088 55.654 55.803 -0.101 0.000 1.060 300 Q CB 1.119 29.729 28.738 -0.214 0.000 1.429 300 Q HN 0.110 nan 8.270 nan 0.000 0.391 301 E N 1.213 121.422 120.200 0.014 0.000 2.160 301 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 301 E C 1.041 177.716 176.600 0.125 0.000 0.991 301 E CA 1.346 57.824 56.400 0.130 0.000 0.810 301 E CB 0.488 30.259 29.700 0.118 0.000 0.742 301 E HN 0.321 nan 8.360 nan 0.000 0.466 302 E N 0.541 120.744 120.200 0.005 0.000 2.072 302 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 302 E C 2.334 178.877 176.600 -0.096 0.000 0.982 302 E CA 0.584 56.978 56.400 -0.011 0.000 0.803 302 E CB -0.269 29.412 29.700 -0.032 0.000 0.755 302 E HN 0.401 nan 8.360 nan 0.000 0.453 303 L N 0.483 121.549 121.223 -0.262 0.000 2.046 303 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 303 L C 2.528 179.237 176.870 -0.267 0.000 1.077 303 L CA 0.581 55.160 54.840 -0.436 0.000 0.747 303 L CB -0.411 40.974 42.059 -1.124 0.000 0.896 303 L HN 0.142 nan 8.230 nan 0.000 0.432 304 L N 0.282 121.379 121.223 -0.211 0.000 2.017 304 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 304 L C 2.655 179.344 176.870 -0.302 0.000 1.073 304 L CA 2.035 56.835 54.840 -0.066 0.000 0.745 304 L CB -0.786 41.246 42.059 -0.045 0.000 0.894 304 L HN 0.134 nan 8.230 nan 0.000 0.432 305 A N -0.996 121.671 122.820 -0.255 0.000 1.908 305 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 305 A C 2.323 179.845 177.584 -0.104 0.000 1.181 305 A CA 1.973 53.885 52.037 -0.209 0.000 0.627 305 A CB -0.766 18.383 19.000 0.248 0.000 0.818 305 A HN 0.682 nan 8.150 nan 0.000 0.445 306 Q N -0.928 118.841 119.800 -0.052 0.000 2.030 306 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 306 Q C 2.026 178.017 176.000 -0.014 0.000 0.986 306 Q CA 1.753 57.545 55.803 -0.017 0.000 0.843 306 Q CB -0.179 28.552 28.738 -0.013 0.000 0.904 306 Q HN 0.574 nan 8.270 nan 0.000 0.420 307 E N 0.486 120.686 120.200 -0.001 0.000 2.110 307 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 307 E C 2.031 178.607 176.600 -0.041 0.000 0.988 307 E CA 0.840 57.245 56.400 0.008 0.000 0.804 307 E CB -0.191 29.543 29.700 0.057 0.000 0.745 307 E HN 0.452 nan 8.360 nan 0.000 0.458 308 L N 0.822 121.976 121.223 -0.114 0.000 2.549 308 L HA -0.117 4.223 4.340 -0.000 0.000 0.230 308 L C 1.961 178.808 176.870 -0.038 0.000 1.162 308 L CA 0.598 55.365 54.840 -0.122 0.000 0.834 308 L CB -0.271 41.613 42.059 -0.292 0.000 0.947 308 L HN 0.062 nan 8.230 nan 0.000 0.452 309 E N 0.197 120.388 120.200 -0.016 0.000 2.409 309 E HA -0.114 4.236 4.350 -0.000 0.000 0.198 309 E C 0.915 177.534 176.600 0.032 0.000 1.024 309 E CA 0.415 56.828 56.400 0.021 0.000 0.861 309 E CB 0.030 29.745 29.700 0.025 0.000 0.788 309 E HN 0.557 nan 8.360 nan 0.000 0.521 310 N N 0.744 119.459 118.700 0.024 0.000 2.268 310 N HA -0.014 4.726 4.740 -0.000 0.000 0.204 310 N C 1.489 177.032 175.510 0.055 0.000 1.124 310 N CA 0.011 53.084 53.050 0.038 0.000 0.838 310 N CB 0.418 38.922 38.487 0.027 0.000 0.994 310 N HN 0.117 nan 8.380 nan 0.000 0.489 311 L N 1.587 122.846 121.223 0.060 0.000 2.064 311 L HA -0.177 4.162 4.340 -0.000 0.000 0.216 311 L C 0.872 177.857 176.870 0.191 0.000 1.077 311 L CA 1.774 56.674 54.840 0.099 0.000 0.766 311 L CB -0.320 41.796 42.059 0.095 0.000 0.890 311 L HN 0.116 nan 8.230 nan 0.000 0.435 312 N N -0.100 118.699 118.700 0.165 0.000 2.322 312 N HA 0.078 4.818 4.740 -0.000 0.000 0.216 312 N C -0.438 175.123 175.510 0.085 0.000 1.144 312 N CA 0.262 53.382 53.050 0.117 0.000 0.830 312 N CB 0.126 38.662 38.487 0.082 0.000 1.034 312 N HN 0.481 nan 8.380 nan 0.000 0.484 313 K N -0.729 119.737 120.400 0.110 0.000 2.318 313 K HA 0.168 4.488 4.320 -0.000 0.000 0.249 313 K C 0.202 176.915 176.600 0.189 0.000 0.942 313 K CA -0.819 55.549 56.287 0.136 0.000 0.808 313 K CB 2.031 34.591 32.500 0.101 0.000 1.189 313 K HN 0.018 nan 8.250 nan 0.000 0.428 314 W N 2.224 123.519 121.300 -0.009 0.000 2.374 314 W HA -0.120 4.540 4.660 -0.000 0.000 0.288 314 W C 1.161 177.676 176.519 -0.007 0.000 1.218 314 W CA 1.906 59.240 57.345 -0.018 0.000 1.245 314 W CB 0.258 29.694 29.460 -0.041 0.000 1.126 314 W HN 0.929 nan 8.180 nan 0.000 0.545 315 G N 0.976 109.873 108.800 0.162 0.000 2.598 315 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.215 315 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.215 315 G C 0.762 175.669 174.900 0.013 0.000 1.131 315 G CA -0.328 44.815 45.100 0.071 0.000 0.785 315 G HN 0.040 nan 8.290 nan 0.000 0.539 316 L N 1.259 122.481 121.223 -0.001 0.000 2.573 316 L HA 0.003 4.343 4.340 -0.000 0.000 0.290 316 L C -0.587 176.255 176.870 -0.047 0.000 1.247 316 L CA 0.689 55.516 54.840 -0.022 0.000 0.876 316 L CB 0.285 42.327 42.059 -0.029 0.000 1.123 316 L HN 0.081 nan 8.230 nan 0.000 0.505 317 N N 4.957 123.633 118.700 -0.039 0.000 2.699 317 N HA 0.033 4.773 4.740 -0.000 0.000 0.232 317 N C 0.841 176.294 175.510 -0.096 0.000 1.027 317 N CA -0.365 52.664 53.050 -0.035 0.000 0.920 317 N CB 0.475 38.958 38.487 -0.006 0.000 1.148 317 N HN 0.708 nan 8.380 nan 0.000 0.509 318 I N 3.342 123.806 120.570 -0.176 0.000 2.423 318 I HA -0.152 4.018 4.170 -0.000 0.000 0.254 318 I C 1.122 177.042 176.117 -0.328 0.000 1.151 318 I CA 1.291 62.434 61.300 -0.260 0.000 1.421 318 I CB -0.194 37.630 38.000 -0.292 0.000 1.079 318 I HN 0.386 nan 8.210 nan 0.000 0.431 319 F N -0.276 119.529 119.950 -0.242 0.000 2.102 319 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 319 F C 2.735 178.340 175.800 -0.325 0.000 1.105 319 F CA 1.649 59.467 58.000 -0.303 0.000 1.239 319 F CB -1.449 37.338 39.000 -0.355 0.000 0.991 319 F HN 0.129 nan 8.300 nan 0.000 0.474 320 C N -0.693 118.511 119.300 -0.160 0.000 2.440 320 C HA -0.090 4.370 4.460 -0.000 0.000 0.278 320 C C 2.883 177.518 174.990 -0.592 0.000 1.295 320 C CA 0.643 59.384 59.018 -0.462 0.000 1.738 320 C CB -0.968 26.573 27.740 -0.332 0.000 1.987 320 C HN 0.298 nan 8.230 nan 0.000 0.492 321 V N 0.483 120.225 119.914 -0.286 0.000 2.332 321 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 321 V C 2.636 178.626 176.094 -0.174 0.000 1.055 321 V CA 2.461 64.654 62.300 -0.178 0.000 1.038 321 V CB -0.943 30.802 31.823 -0.130 0.000 0.651 321 V HN 0.660 nan 8.190 nan 0.000 0.450 322 S N -0.414 115.169 115.700 -0.194 0.000 2.356 322 S HA -0.240 4.230 4.470 -0.000 0.000 0.223 322 S C 1.821 176.339 174.600 -0.136 0.000 1.032 322 S CA 1.817 59.929 58.200 -0.146 0.000 1.005 322 S CB -0.464 62.650 63.200 -0.143 0.000 0.867 322 S HN 0.651 nan 8.310 nan 0.000 0.449 323 D N 0.104 120.365 120.400 -0.231 0.000 2.104 323 D HA -0.113 4.527 4.640 -0.000 0.000 0.194 323 D C 1.740 178.016 176.300 -0.039 0.000 0.994 323 D CA 1.518 55.400 54.000 -0.197 0.000 0.830 323 D CB -0.485 40.109 40.800 -0.344 0.000 0.959 323 D HN 0.665 nan 8.370 nan 0.000 0.452 324 Y N 0.575 120.859 120.300 -0.028 0.000 2.373 324 Y HA 0.063 4.613 4.550 -0.000 0.000 0.293 324 Y C 2.266 178.157 175.900 -0.014 0.000 1.129 324 Y CA 0.208 58.295 58.100 -0.022 0.000 1.226 324 Y CB 0.086 38.526 38.460 -0.034 0.000 1.000 324 Y HN -0.101 nan 8.280 nan 0.000 0.549 325 A N 0.361 123.240 122.820 0.098 0.000 2.276 325 A HA 0.338 4.658 4.320 -0.000 0.000 0.212 325 A C 1.846 179.446 177.584 0.026 0.000 1.230 325 A CA 0.666 52.735 52.037 0.053 0.000 0.844 325 A CB -1.196 17.810 19.000 0.010 0.000 0.860 325 A HN 0.550 nan 8.150 nan 0.000 0.486 326 G N -1.718 107.101 108.800 0.032 0.000 2.225 326 G HA2 0.084 4.043 3.960 -0.000 0.000 0.267 326 G HA3 0.084 4.043 3.960 -0.000 0.000 0.267 326 G C 1.455 176.349 174.900 -0.009 0.000 1.024 326 G CA 0.925 46.033 45.100 0.014 0.000 0.784 326 G HN 2.107 nan 8.290 nan 0.000 0.507 327 G N -1.682 107.103 108.800 -0.025 0.000 2.175 327 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 327 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 327 G C 0.666 175.538 174.900 -0.046 0.000 0.982 327 G CA 0.638 45.716 45.100 -0.038 0.000 0.641 327 G HN 0.939 nan 8.290 nan 0.000 0.527 328 R N 1.530 122.006 120.500 -0.039 0.000 4.518 328 R HA 0.362 4.702 4.340 -0.000 0.000 0.243 328 R C 1.961 178.226 176.300 -0.057 0.000 1.720 328 R CA 0.631 56.704 56.100 -0.045 0.000 1.526 328 R CB -0.101 30.179 30.300 -0.033 0.000 1.425 328 R HN 0.627 nan 8.270 nan 0.000 0.787 329 S N -0.496 115.154 115.700 -0.084 0.000 2.368 329 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 329 S C 1.812 176.348 174.600 -0.107 0.000 1.030 329 S CA 0.579 58.717 58.200 -0.103 0.000 0.999 329 S CB -0.093 63.021 63.200 -0.143 0.000 0.844 329 S HN 0.348 nan 8.310 nan 0.000 0.459 330 L N 2.252 123.397 121.223 -0.131 0.000 2.027 330 L HA 0.025 4.365 4.340 -0.000 0.000 0.206 330 L C 2.481 179.302 176.870 -0.082 0.000 1.074 330 L CA 2.244 57.000 54.840 -0.140 0.000 0.745 330 L CB -1.544 40.395 42.059 -0.200 0.000 0.898 330 L HN 0.320 nan 8.230 nan 0.000 0.433 331 T N -1.247 113.268 114.554 -0.065 0.000 2.746 331 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 331 T C 2.042 176.753 174.700 0.018 0.000 1.039 331 T CA 1.504 63.583 62.100 -0.035 0.000 1.142 331 T CB -0.855 67.986 68.868 -0.045 0.000 0.866 331 T HN 0.618 nan 8.240 nan 0.000 0.444 332 C N 0.816 120.124 119.300 0.013 0.000 2.496 332 C HA -0.005 4.454 4.460 -0.000 0.000 0.281 332 C C 2.525 177.572 174.990 0.095 0.000 1.250 332 C CA 0.276 59.336 59.018 0.069 0.000 1.717 332 C CB -1.302 26.458 27.740 0.034 0.000 2.082 332 C HN 0.479 nan 8.230 nan 0.000 0.472 333 I N 0.797 121.377 120.570 0.017 0.000 2.264 333 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 333 I C 2.510 178.640 176.117 0.022 0.000 1.111 333 I CA 1.926 63.226 61.300 -0.000 0.000 1.382 333 I CB -0.491 37.477 38.000 -0.052 0.000 1.060 333 I HN 0.458 nan 8.210 nan 0.000 0.418 334 M N -1.647 117.966 119.600 0.021 0.000 2.132 334 M HA -0.265 4.215 4.480 -0.000 0.000 0.263 334 M C 2.315 178.649 176.300 0.057 0.000 1.065 334 M CA 1.687 57.001 55.300 0.024 0.000 1.122 334 M CB -0.355 32.202 32.600 -0.071 0.000 1.365 334 M HN 0.319 nan 8.290 nan 0.000 0.411 335 Y N 0.741 121.021 120.300 -0.033 0.000 2.128 335 Y HA -0.290 4.260 4.550 -0.000 0.000 0.284 335 Y C 1.990 177.949 175.900 0.098 0.000 1.154 335 Y CA 1.940 60.048 58.100 0.012 0.000 1.149 335 Y CB -0.136 38.337 38.460 0.022 0.000 0.976 335 Y HN 0.213 nan 8.280 nan 0.000 0.505 336 M N -0.309 119.364 119.600 0.122 0.000 2.175 336 M HA -0.153 4.327 4.480 -0.000 0.000 0.264 336 M C 2.295 178.577 176.300 -0.031 0.000 1.063 336 M CA 1.389 56.719 55.300 0.050 0.000 1.119 336 M CB -1.121 31.550 32.600 0.119 0.000 1.377 336 M HN 0.381 nan 8.290 nan 0.000 0.415 337 I N -0.876 119.673 120.570 -0.036 0.000 2.315 337 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 337 I C 2.115 178.217 176.117 -0.024 0.000 1.117 337 I CA 1.061 62.256 61.300 -0.177 0.000 1.404 337 I CB -0.346 37.521 38.000 -0.222 0.000 1.071 337 I HN 0.050 nan 8.210 nan 0.000 0.419 338 F N 0.867 120.728 119.950 -0.148 0.000 2.186 338 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 338 F C 2.687 178.410 175.800 -0.128 0.000 1.090 338 F CA 1.110 59.050 58.000 -0.099 0.000 1.307 338 F CB -0.525 38.427 39.000 -0.080 0.000 1.019 338 F HN 0.070 nan 8.300 nan 0.000 0.489 339 Q N 0.024 119.786 119.800 -0.062 0.000 2.046 339 Q HA -0.206 4.134 4.340 -0.000 0.000 0.200 339 Q C 2.211 178.187 176.000 -0.041 0.000 0.975 339 Q CA 1.484 57.217 55.803 -0.116 0.000 0.836 339 Q CB -0.674 27.925 28.738 -0.232 0.000 0.896 339 Q HN 0.368 nan 8.270 nan 0.000 0.428 340 E N 1.197 121.382 120.200 -0.027 0.000 2.097 340 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 340 E C 1.423 178.040 176.600 0.027 0.000 1.000 340 E CA 1.444 57.854 56.400 0.016 0.000 0.804 340 E CB 0.009 29.724 29.700 0.025 0.000 0.740 340 E HN 0.166 nan 8.360 nan 0.000 0.454 341 R N -0.225 120.272 120.500 -0.004 0.000 2.317 341 R HA 0.063 4.403 4.340 -0.000 0.000 0.208 341 R C 0.051 176.339 176.300 -0.020 0.000 0.914 341 R CA 0.633 56.733 56.100 -0.001 0.000 1.060 341 R CB 0.131 30.414 30.300 -0.029 0.000 1.015 341 R HN 0.142 nan 8.270 nan 0.000 0.498 342 D N 0.088 120.476 120.400 -0.019 0.000 2.837 342 D HA -0.190 4.450 4.640 -0.000 0.000 0.230 342 D C 0.429 176.724 176.300 -0.008 0.000 1.152 342 D CA 0.438 54.431 54.000 -0.012 0.000 0.736 342 D CB -0.954 39.838 40.800 -0.014 0.000 1.084 342 D HN 0.260 nan 8.370 nan 0.000 0.429 343 L N -0.480 120.734 121.223 -0.015 0.000 2.217 343 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 343 L C 2.507 179.498 176.870 0.202 0.000 1.107 343 L CA 0.600 55.471 54.840 0.051 0.000 0.783 343 L CB -0.279 41.603 42.059 -0.294 0.000 0.919 343 L HN 0.307 nan 8.230 nan 0.000 0.442 344 L N -0.411 120.921 121.223 0.181 0.000 2.017 344 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 344 L C 2.641 179.580 176.870 0.115 0.000 1.073 344 L CA 1.439 56.389 54.840 0.185 0.000 0.745 344 L CB -0.503 41.636 42.059 0.133 0.000 0.894 344 L HN 0.228 nan 8.230 nan 0.000 0.432 345 K N 0.324 120.756 120.400 0.053 0.000 2.062 345 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 345 K C 2.151 178.723 176.600 -0.045 0.000 1.051 345 K CA 1.123 57.415 56.287 0.009 0.000 0.941 345 K CB -0.055 32.440 32.500 -0.009 0.000 0.719 345 K HN 0.229 nan 8.250 nan 0.000 0.440 346 K N -0.135 120.201 120.400 -0.107 0.000 2.103 346 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 346 K C 1.232 177.496 176.600 -0.560 0.000 1.048 346 K CA 1.379 57.456 56.287 -0.349 0.000 0.930 346 K CB -0.037 32.191 32.500 -0.453 0.000 0.716 346 K HN 0.068 nan 8.250 nan 0.000 0.444 347 F N 0.188 120.160 119.950 0.036 0.000 2.654 347 F HA 0.276 4.803 4.527 -0.000 0.000 0.303 347 F C -0.258 175.575 175.800 0.055 0.000 1.099 347 F CA -0.541 57.492 58.000 0.055 0.000 1.270 347 F CB 0.331 39.383 39.000 0.087 0.000 1.024 347 F HN -0.178 nan 8.300 nan 0.000 0.548 348 R N 1.036 121.613 120.500 0.128 0.000 3.264 348 R HA -0.190 4.150 4.340 -0.000 0.000 0.251 348 R C -0.722 175.647 176.300 0.116 0.000 0.971 348 R CA 0.317 56.475 56.100 0.097 0.000 0.658 348 R CB -2.344 27.999 30.300 0.071 0.000 1.095 348 R HN 0.308 nan 8.270 nan 0.000 0.443 349 I N 1.489 122.142 120.570 0.139 0.000 2.301 349 I HA 0.192 4.362 4.170 -0.000 0.000 0.292 349 I C -1.783 174.381 176.117 0.079 0.000 1.046 349 I CA -2.292 59.072 61.300 0.106 0.000 1.282 349 I CB 0.952 39.034 38.000 0.136 0.000 1.409 349 I HN -0.190 nan 8.210 nan 0.000 0.484 350 P HA -0.026 nan 4.420 nan 0.000 0.264 350 P C 1.074 178.410 177.300 0.059 0.000 1.193 350 P CA -0.001 63.129 63.100 0.050 0.000 0.763 350 P CB 0.744 32.466 31.700 0.036 0.000 0.810 351 V N 3.379 123.339 119.914 0.076 0.000 2.392 351 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 351 V C 1.949 178.097 176.094 0.090 0.000 1.059 351 V CA 2.397 64.763 62.300 0.110 0.000 1.051 351 V CB -1.051 30.855 31.823 0.139 0.000 0.658 351 V HN 0.656 nan 8.190 nan 0.000 0.455 352 D N -0.595 119.840 120.400 0.057 0.000 2.178 352 D HA -0.153 4.487 4.640 -0.000 0.000 0.202 352 D C 1.889 178.211 176.300 0.035 0.000 0.974 352 D CA 1.640 55.663 54.000 0.038 0.000 0.841 352 D CB -0.522 40.293 40.800 0.026 0.000 0.953 352 D HN 0.425 nan 8.370 nan 0.000 0.478 353 T N 0.608 115.182 114.554 0.034 0.000 2.812 353 T HA -0.094 4.256 4.350 -0.000 0.000 0.264 353 T C 1.847 176.566 174.700 0.030 0.000 1.042 353 T CA 1.239 63.354 62.100 0.026 0.000 1.140 353 T CB -0.211 68.660 68.868 0.005 0.000 0.870 353 T HN 0.041 nan 8.240 nan 0.000 0.445 354 M N 1.295 120.908 119.600 0.023 0.000 2.086 354 M HA -0.028 4.452 4.480 -0.000 0.000 0.261 354 M C 2.088 178.413 176.300 0.042 0.000 1.067 354 M CA 1.440 56.743 55.300 0.004 0.000 1.116 354 M CB -0.561 32.039 32.600 0.000 0.000 1.348 354 M HN 0.048 nan 8.290 nan 0.000 0.407 355 V N -0.600 119.346 119.914 0.055 0.000 2.427 355 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 355 V C 2.200 178.300 176.094 0.009 0.000 1.051 355 V CA 2.144 64.459 62.300 0.025 0.000 1.048 355 V CB -1.346 30.471 31.823 -0.011 0.000 0.666 355 V HN 0.538 nan 8.190 nan 0.000 0.456 356 T N -0.790 113.781 114.554 0.028 0.000 2.708 356 T HA -0.220 4.130 4.350 -0.000 0.000 0.266 356 T C 1.769 176.490 174.700 0.034 0.000 1.037 356 T CA 2.086 64.202 62.100 0.027 0.000 1.146 356 T CB -0.346 68.546 68.868 0.039 0.000 0.865 356 T HN 0.585 nan 8.240 nan 0.000 0.435 357 Y N 1.561 121.835 120.300 -0.044 0.000 2.145 357 Y HA -0.080 4.470 4.550 -0.000 0.000 0.286 357 Y C 2.302 178.177 175.900 -0.043 0.000 1.145 357 Y CA 1.289 59.359 58.100 -0.049 0.000 1.148 357 Y CB -0.426 37.982 38.460 -0.087 0.000 0.981 357 Y HN 0.120 nan 8.280 nan 0.000 0.507 358 M N -0.505 119.047 119.600 -0.079 0.000 2.108 358 M HA -0.252 4.228 4.480 -0.000 0.000 0.261 358 M C 2.182 178.390 176.300 -0.154 0.000 1.066 358 M CA 1.796 57.008 55.300 -0.146 0.000 1.107 358 M CB -0.556 32.009 32.600 -0.058 0.000 1.356 358 M HN 0.319 nan 8.290 nan 0.000 0.406 359 L N -0.695 120.470 121.223 -0.097 0.000 2.083 359 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 359 L C 2.500 179.331 176.870 -0.066 0.000 1.083 359 L CA 1.271 56.071 54.840 -0.067 0.000 0.752 359 L CB -0.895 41.139 42.059 -0.043 0.000 0.899 359 L HN 0.329 nan 8.230 nan 0.000 0.433 360 T N 0.032 114.521 114.554 -0.108 0.000 2.777 360 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 360 T C 1.798 176.465 174.700 -0.055 0.000 1.040 360 T CA 1.240 63.304 62.100 -0.059 0.000 1.141 360 T CB -0.227 68.573 68.868 -0.113 0.000 0.868 360 T HN 0.120 nan 8.240 nan 0.000 0.444 361 L N 1.512 122.532 121.223 -0.338 0.000 1.994 361 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 361 L C 2.474 179.374 176.870 0.050 0.000 1.071 361 L CA 2.068 56.740 54.840 -0.280 0.000 0.745 361 L CB -0.707 41.063 42.059 -0.481 0.000 0.892 361 L HN 0.273 nan 8.230 nan 0.000 0.431 362 E N -0.872 119.346 120.200 0.030 0.000 2.118 362 E HA -0.269 4.080 4.350 -0.000 0.000 0.195 362 E C 1.696 178.378 176.600 0.135 0.000 0.992 362 E CA 1.533 57.998 56.400 0.109 0.000 0.804 362 E CB -0.122 29.571 29.700 -0.012 0.000 0.741 362 E HN 0.536 nan 8.360 nan 0.000 0.458 363 D N -0.552 119.890 120.400 0.069 0.000 2.263 363 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 363 D C 0.904 177.162 176.300 -0.070 0.000 0.971 363 D CA 0.969 54.970 54.000 0.001 0.000 0.867 363 D CB -0.129 40.652 40.800 -0.032 0.000 0.929 363 D HN 0.382 nan 8.370 nan 0.000 0.492 364 H N -1.844 117.236 119.070 0.016 0.000 2.526 364 H HA 0.150 4.706 4.556 -0.000 0.000 0.274 364 H C -0.413 174.915 175.328 -0.000 0.000 0.999 364 H CA -0.035 56.010 56.048 -0.005 0.000 1.157 364 H CB -0.101 29.611 29.762 -0.083 0.000 1.407 364 H HN 0.094 nan 8.280 nan 0.000 0.568 365 Y N 0.542 120.922 120.300 0.132 0.000 2.334 365 Y HA 0.165 4.715 4.550 -0.000 0.000 0.328 365 Y C 0.471 176.507 175.900 0.226 0.000 1.130 365 Y CA -0.591 57.588 58.100 0.132 0.000 1.163 365 Y CB 0.635 39.110 38.460 0.025 0.000 1.207 365 Y HN 0.248 nan 8.280 nan 0.000 0.471 366 H N 2.348 121.505 119.070 0.145 0.000 2.742 366 H HA 0.237 4.793 4.556 -0.000 0.000 0.302 366 H C 0.426 175.806 175.328 0.086 0.000 1.069 366 H CA -0.085 56.018 56.048 0.091 0.000 1.446 366 H CB 1.344 31.159 29.762 0.089 0.000 1.462 366 H HN 0.960 nan 8.280 nan 0.000 0.499 367 A N 3.402 126.314 122.820 0.154 0.000 2.015 367 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 367 A C 1.737 179.370 177.584 0.083 0.000 1.163 367 A CA 1.295 53.386 52.037 0.089 0.000 0.646 367 A CB -0.124 18.901 19.000 0.041 0.000 0.806 367 A HN 0.831 nan 8.150 nan 0.000 0.448 368 D N -0.489 119.970 120.400 0.098 0.000 2.349 368 D HA 0.057 4.696 4.640 -0.000 0.000 0.224 368 D C 0.080 176.441 176.300 0.103 0.000 1.029 368 D CA 0.152 54.201 54.000 0.082 0.000 0.879 368 D CB -0.410 40.429 40.800 0.064 0.000 0.906 368 D HN 0.140 nan 8.370 nan 0.000 0.528 369 V N 1.221 121.214 119.914 0.132 0.000 2.370 369 V HA 0.429 4.549 4.120 -0.000 0.000 0.279 369 V C 1.511 177.650 176.094 0.076 0.000 1.029 369 V CA -0.302 62.068 62.300 0.116 0.000 0.870 369 V CB 1.089 32.998 31.823 0.144 0.000 0.984 369 V HN 0.176 nan 8.190 nan 0.000 0.451 370 A N 4.121 126.976 122.820 0.058 0.000 1.908 370 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 370 A C 1.793 179.410 177.584 0.055 0.000 1.181 370 A CA 2.106 54.170 52.037 0.044 0.000 0.627 370 A CB -0.363 18.654 19.000 0.028 0.000 0.818 370 A HN 0.932 nan 8.150 nan 0.000 0.445 371 Y N -1.241 118.972 120.300 -0.145 0.000 2.472 371 Y HA 0.205 4.755 4.550 -0.000 0.000 0.288 371 Y C 0.966 176.648 175.900 -0.362 0.000 1.154 371 Y CA 0.558 58.496 58.100 -0.270 0.000 1.238 371 Y CB 0.176 38.324 38.460 -0.520 0.000 1.287 371 Y HN 0.374 nan 8.280 nan 0.000 0.524 372 H N 1.986 120.984 119.070 -0.121 0.000 3.319 372 H HA 0.161 4.717 4.556 -0.000 0.000 0.213 372 H C -0.660 174.656 175.328 -0.020 0.000 1.782 372 H CA -0.110 55.809 56.048 -0.216 0.000 1.339 372 H CB -1.001 28.439 29.762 -0.536 0.000 1.651 372 H HN 0.420 nan 8.280 nan 0.000 0.622 373 N N -1.719 116.998 118.700 0.028 0.000 2.813 373 N HA 0.094 4.834 4.740 -0.000 0.000 0.320 373 N C 1.215 176.664 175.510 -0.102 0.000 1.315 373 N CA -0.313 52.797 53.050 0.100 0.000 0.871 373 N CB 0.360 38.878 38.487 0.051 0.000 1.241 373 N HN 0.058 nan 8.380 nan 0.000 0.602 374 S N -0.906 114.682 115.700 -0.188 0.000 2.399 374 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 374 S C 1.630 175.993 174.600 -0.395 0.000 1.022 374 S CA 0.696 58.580 58.200 -0.526 0.000 0.983 374 S CB -0.628 62.404 63.200 -0.281 0.000 0.803 374 S HN 0.480 nan 8.310 nan 0.000 0.480 375 L N 1.880 122.973 121.223 -0.217 0.000 2.042 375 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 375 L C 2.467 179.255 176.870 -0.138 0.000 1.076 375 L CA 2.351 57.096 54.840 -0.159 0.000 0.749 375 L CB -1.081 40.916 42.059 -0.103 0.000 0.893 375 L HN 0.541 nan 8.230 nan 0.000 0.432 376 H N -0.581 118.297 119.070 -0.319 0.000 2.353 376 H HA -0.056 4.500 4.556 -0.000 0.000 0.300 376 H C 2.035 177.143 175.328 -0.367 0.000 1.090 376 H CA 1.704 57.445 56.048 -0.512 0.000 1.327 376 H CB -0.201 29.136 29.762 -0.709 0.000 1.383 376 H HN 0.394 nan 8.280 nan 0.000 0.508 377 A N 1.016 123.520 122.820 -0.528 0.000 1.877 377 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 377 A C 2.667 180.024 177.584 -0.378 0.000 1.186 377 A CA 1.962 53.695 52.037 -0.506 0.000 0.620 377 A CB -1.452 17.025 19.000 -0.873 0.000 0.822 377 A HN 0.635 nan 8.150 nan 0.000 0.443 378 A N -0.131 122.479 122.820 -0.349 0.000 1.902 378 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 378 A C 1.852 179.296 177.584 -0.233 0.000 1.181 378 A CA 2.258 54.149 52.037 -0.243 0.000 0.623 378 A CB -0.693 18.180 19.000 -0.211 0.000 0.818 378 A HN 0.572 nan 8.150 nan 0.000 0.443 379 D N -0.515 119.716 120.400 -0.281 0.000 2.097 379 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 379 D C 1.757 177.845 176.300 -0.352 0.000 0.984 379 D CA 1.586 55.408 54.000 -0.296 0.000 0.826 379 D CB -0.134 40.463 40.800 -0.338 0.000 0.973 379 D HN 0.137 nan 8.370 nan 0.000 0.460 380 V N 0.858 120.508 119.914 -0.439 0.000 2.427 380 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 380 V C 2.564 178.503 176.094 -0.258 0.000 1.051 380 V CA 1.145 63.201 62.300 -0.407 0.000 1.048 380 V CB -0.463 31.009 31.823 -0.585 0.000 0.666 380 V HN 0.360 nan 8.190 nan 0.000 0.456 381 L N -0.261 120.840 121.223 -0.202 0.000 1.976 381 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 381 L C 2.724 179.575 176.870 -0.033 0.000 1.071 381 L CA 1.938 56.723 54.840 -0.092 0.000 0.746 381 L CB -0.468 41.547 42.059 -0.073 0.000 0.890 381 L HN 0.340 nan 8.230 nan 0.000 0.432 382 Q N -0.170 119.592 119.800 -0.064 0.000 2.096 382 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 382 Q C 2.144 178.153 176.000 0.016 0.000 0.982 382 Q CA 2.335 58.139 55.803 0.001 0.000 0.850 382 Q CB -0.072 28.626 28.738 -0.067 0.000 0.901 382 Q HN 0.528 nan 8.270 nan 0.000 0.422 383 S N -0.093 115.533 115.700 -0.123 0.000 2.382 383 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 383 S C 1.951 176.609 174.600 0.098 0.000 1.027 383 S CA 1.610 59.726 58.200 -0.139 0.000 0.991 383 S CB -0.319 62.684 63.200 -0.329 0.000 0.823 383 S HN 0.483 nan 8.310 nan 0.000 0.469 384 T N 0.566 115.138 114.554 0.029 0.000 2.821 384 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 384 T C 1.712 176.481 174.700 0.116 0.000 1.046 384 T CA 1.627 63.752 62.100 0.043 0.000 1.139 384 T CB -0.431 68.427 68.868 -0.017 0.000 0.871 384 T HN 0.579 nan 8.240 nan 0.000 0.454 385 H N 1.106 120.202 119.070 0.043 0.000 2.387 385 H HA -0.019 4.537 4.556 -0.000 0.000 0.299 385 H C 1.922 177.314 175.328 0.107 0.000 1.099 385 H CA 1.362 57.448 56.048 0.063 0.000 1.315 385 H CB -0.594 29.199 29.762 0.051 0.000 1.380 385 H HN 0.154 nan 8.280 nan 0.000 0.513 386 V N 0.538 120.461 119.914 0.015 0.000 2.323 386 V HA -0.190 3.930 4.120 -0.000 0.000 0.244 386 V C 2.750 178.911 176.094 0.111 0.000 1.041 386 V CA 1.630 63.953 62.300 0.038 0.000 1.025 386 V CB -0.615 31.402 31.823 0.324 0.000 0.656 386 V HN 0.392 nan 8.190 nan 0.000 0.451 387 L N -0.590 120.756 121.223 0.205 0.000 2.127 387 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 387 L C 2.388 179.378 176.870 0.200 0.000 1.089 387 L CA 1.380 56.338 54.840 0.196 0.000 0.757 387 L CB -0.538 41.594 42.059 0.121 0.000 0.899 387 L HN 0.320 nan 8.230 nan 0.000 0.434 388 L N -0.288 121.016 121.223 0.135 0.000 2.191 388 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 388 L C 2.367 179.323 176.870 0.143 0.000 1.103 388 L CA 0.919 55.851 54.840 0.154 0.000 0.769 388 L CB -0.449 41.674 42.059 0.106 0.000 0.908 388 L HN 0.234 nan 8.230 nan 0.000 0.438 389 A N -1.448 121.410 122.820 0.063 0.000 2.302 389 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 389 A C 1.035 178.651 177.584 0.052 0.000 1.243 389 A CA 0.021 52.079 52.037 0.036 0.000 0.856 389 A CB -0.497 18.477 19.000 -0.043 0.000 0.893 389 A HN 0.203 nan 8.150 nan 0.000 0.491 390 T N 1.149 115.760 114.554 0.096 0.000 2.888 390 T HA 0.226 4.576 4.350 -0.000 0.000 0.301 390 T C -1.266 173.457 174.700 0.038 0.000 1.001 390 T CA -1.105 61.041 62.100 0.077 0.000 1.147 390 T CB 0.680 69.635 68.868 0.145 0.000 0.931 390 T HN 0.126 nan 8.240 nan 0.000 0.541 391 P HA -0.176 nan 4.420 nan 0.000 0.218 391 P C 1.245 178.529 177.300 -0.028 0.000 1.154 391 P CA 1.499 64.591 63.100 -0.013 0.000 0.872 391 P CB 0.011 31.695 31.700 -0.026 0.000 0.790 392 A N -1.505 121.289 122.820 -0.043 0.000 2.131 392 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 392 A C 1.810 179.346 177.584 -0.079 0.000 1.158 392 A CA 1.302 53.296 52.037 -0.072 0.000 0.665 392 A CB -1.265 17.668 19.000 -0.112 0.000 0.795 392 A HN 0.208 nan 8.150 nan 0.000 0.460 393 L N -0.566 120.632 121.223 -0.043 0.000 2.910 393 L HA 0.172 4.512 4.340 -0.000 0.000 0.252 393 L C -0.053 176.783 176.870 -0.057 0.000 1.195 393 L CA -0.469 54.333 54.840 -0.063 0.000 1.003 393 L CB 0.023 42.116 42.059 0.056 0.000 1.328 393 L HN 0.222 nan 8.230 nan 0.000 0.540 394 D N 1.108 121.487 120.400 -0.036 0.000 2.493 394 D HA 0.190 4.830 4.640 -0.000 0.000 0.240 394 D C 1.277 177.549 176.300 -0.045 0.000 1.142 394 D CA 1.031 55.018 54.000 -0.021 0.000 0.872 394 D CB 0.819 41.609 40.800 -0.017 0.000 1.173 394 D HN 0.301 nan 8.370 nan 0.000 0.467 395 A N 2.274 125.082 122.820 -0.020 0.000 2.945 395 A HA -0.242 4.078 4.320 -0.000 0.000 0.263 395 A C 1.609 179.144 177.584 -0.082 0.000 1.293 395 A CA 1.225 53.245 52.037 -0.028 0.000 0.944 395 A CB -1.983 17.001 19.000 -0.028 0.000 1.093 395 A HN 0.450 nan 8.150 nan 0.000 0.786 396 V N -1.773 118.034 119.914 -0.178 0.000 2.407 396 V HA 0.074 4.194 4.120 -0.000 0.000 0.245 396 V C 1.244 177.091 176.094 -0.412 0.000 1.041 396 V CA 1.863 63.929 62.300 -0.390 0.000 1.040 396 V CB -0.434 30.968 31.823 -0.702 0.000 0.671 396 V HN 0.528 nan 8.190 nan 0.000 0.455 397 F N 0.741 120.712 119.950 0.034 0.000 2.397 397 F HA 0.487 5.014 4.527 -0.000 0.000 0.331 397 F C 1.003 176.835 175.800 0.054 0.000 1.090 397 F CA -0.992 57.037 58.000 0.048 0.000 1.065 397 F CB 0.679 39.712 39.000 0.056 0.000 1.184 397 F HN -0.020 nan 8.300 nan 0.000 0.499 398 T N -2.392 112.324 114.554 0.270 0.000 2.754 398 T HA 0.121 4.471 4.350 -0.000 0.000 0.286 398 T C 0.806 175.628 174.700 0.203 0.000 0.997 398 T CA -0.679 61.532 62.100 0.185 0.000 0.982 398 T CB 0.756 69.722 68.868 0.163 0.000 1.027 398 T HN 0.526 nan 8.240 nan 0.000 0.529 399 D N -0.245 120.271 120.400 0.193 0.000 2.178 399 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 399 D C 1.901 178.429 176.300 0.379 0.000 0.980 399 D CA 0.724 54.882 54.000 0.263 0.000 0.842 399 D CB -0.120 40.802 40.800 0.203 0.000 0.948 399 D HN 0.401 nan 8.370 nan 0.000 0.472 400 L N 1.500 122.942 121.223 0.365 0.000 2.056 400 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 400 L C 1.936 178.837 176.870 0.052 0.000 1.078 400 L CA 1.689 56.637 54.840 0.180 0.000 0.749 400 L CB -0.348 41.811 42.059 0.167 0.000 0.901 400 L HN -0.086 nan 8.230 nan 0.000 0.433 401 E N -0.460 119.805 120.200 0.108 0.000 2.150 401 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 401 E C 2.270 178.859 176.600 -0.017 0.000 0.985 401 E CA 1.488 57.923 56.400 0.059 0.000 0.814 401 E CB -0.174 29.613 29.700 0.145 0.000 0.752 401 E HN 0.564 nan 8.360 nan 0.000 0.466 402 I N 0.668 121.261 120.570 0.039 0.000 2.252 402 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 402 I C 2.404 178.516 176.117 -0.010 0.000 1.102 402 I CA 0.429 61.737 61.300 0.014 0.000 1.385 402 I CB -0.078 37.970 38.000 0.080 0.000 1.064 402 I HN 0.136 nan 8.210 nan 0.000 0.414 403 L N 1.266 122.470 121.223 -0.032 0.000 2.017 403 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 403 L C 2.589 179.475 176.870 0.026 0.000 1.073 403 L CA 2.198 56.980 54.840 -0.097 0.000 0.745 403 L CB -0.775 41.063 42.059 -0.367 0.000 0.894 403 L HN 0.189 nan 8.230 nan 0.000 0.432 404 A N -0.446 122.365 122.820 -0.015 0.000 1.883 404 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 404 A C 2.463 180.117 177.584 0.116 0.000 1.186 404 A CA 2.104 54.171 52.037 0.050 0.000 0.624 404 A CB -1.300 17.704 19.000 0.007 0.000 0.822 404 A HN 0.598 nan 8.150 nan 0.000 0.444 405 A N -0.369 122.470 122.820 0.032 0.000 1.902 405 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 405 A C 2.183 179.804 177.584 0.060 0.000 1.181 405 A CA 1.583 53.623 52.037 0.005 0.000 0.623 405 A CB -0.609 18.335 19.000 -0.093 0.000 0.818 405 A HN 0.487 nan 8.150 nan 0.000 0.443 406 L N -2.379 118.908 121.223 0.107 0.000 2.072 406 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 406 L C 2.463 179.475 176.870 0.237 0.000 1.079 406 L CA 1.328 56.266 54.840 0.163 0.000 0.752 406 L CB -0.556 41.619 42.059 0.193 0.000 0.906 406 L HN 0.461 nan 8.230 nan 0.000 0.436 407 F N 1.071 121.118 119.950 0.161 0.000 2.102 407 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 407 F C 2.462 178.320 175.800 0.097 0.000 1.105 407 F CA 1.138 59.237 58.000 0.165 0.000 1.239 407 F CB -0.331 38.794 39.000 0.208 0.000 0.991 407 F HN -0.004 nan 8.300 nan 0.000 0.474 408 A N 0.598 123.499 122.820 0.135 0.000 1.865 408 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 408 A C 2.468 180.049 177.584 -0.004 0.000 1.191 408 A CA 2.301 54.365 52.037 0.045 0.000 0.623 408 A CB -1.696 17.362 19.000 0.097 0.000 0.826 408 A HN 0.523 nan 8.150 nan 0.000 0.444 409 A N -0.286 122.528 122.820 -0.010 0.000 1.908 409 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 409 A C 2.527 180.125 177.584 0.023 0.000 1.181 409 A CA 2.500 54.500 52.037 -0.062 0.000 0.627 409 A CB -1.109 17.838 19.000 -0.087 0.000 0.818 409 A HN 1.197 nan 8.150 nan 0.000 0.445 410 A N 0.214 123.017 122.820 -0.030 0.000 1.933 410 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 410 A C 2.049 179.616 177.584 -0.029 0.000 1.175 410 A CA 1.571 53.574 52.037 -0.055 0.000 0.628 410 A CB -0.674 18.283 19.000 -0.071 0.000 0.814 410 A HN 1.087 nan 8.150 nan 0.000 0.444 411 I N -3.416 117.064 120.570 -0.151 0.000 3.860 411 I HA 0.051 4.221 4.170 -0.000 0.000 0.319 411 I C 1.953 178.013 176.117 -0.095 0.000 1.279 411 I CA 0.745 61.950 61.300 -0.158 0.000 1.220 411 I CB -0.561 37.188 38.000 -0.419 0.000 1.027 411 I HN 0.472 nan 8.210 nan 0.000 0.428 412 H N 1.021 120.037 119.070 -0.090 0.000 2.496 412 H HA -0.185 4.371 4.556 -0.000 0.000 0.296 412 H C 0.080 175.260 175.328 -0.247 0.000 1.107 412 H CA 1.796 57.804 56.048 -0.066 0.000 1.263 412 H CB -0.342 29.409 29.762 -0.019 0.000 1.369 412 H HN 0.432 nan 8.280 nan 0.000 0.541 413 D N 0.817 120.641 120.400 -0.960 0.000 2.620 413 D HA 0.126 4.766 4.640 -0.000 0.000 0.260 413 D C -0.155 175.601 176.300 -0.906 0.000 1.367 413 D CA -0.295 52.999 54.000 -1.176 0.000 0.805 413 D CB 0.767 41.298 40.800 -0.449 0.000 1.096 413 D HN 0.132 nan 8.370 nan 0.000 0.488 414 V N 1.399 120.788 119.914 -0.874 0.000 2.673 414 V HA 0.003 4.122 4.120 -0.000 0.000 0.303 414 V C 0.717 176.565 176.094 -0.410 0.000 1.046 414 V CA 0.772 62.409 62.300 -1.106 0.000 1.126 414 V CB 0.837 32.238 31.823 -0.704 0.000 0.934 414 V HN 0.362 nan 8.190 nan 0.000 0.487 415 D N 2.945 123.108 120.400 -0.394 0.000 2.945 415 D HA -0.220 4.419 4.640 -0.000 0.000 0.225 415 D C 0.143 176.368 176.300 -0.125 0.000 1.158 415 D CA 1.275 55.245 54.000 -0.051 0.000 0.805 415 D CB -1.508 39.392 40.800 0.166 0.000 1.098 415 D HN 0.890 nan 8.370 nan 0.000 0.426 416 H N 0.087 118.993 119.070 -0.274 0.000 2.929 416 H HA 0.145 4.701 4.556 -0.000 0.000 0.317 416 H C -1.495 173.587 175.328 -0.409 0.000 1.031 416 H CA -0.369 55.602 56.048 -0.128 0.000 1.466 416 H CB 1.287 31.002 29.762 -0.078 0.000 1.482 416 H HN 0.127 nan 8.280 nan 0.000 0.561 417 P HA 0.066 nan 4.420 nan 0.000 0.249 417 P C 0.645 178.025 177.300 0.133 0.000 1.229 417 P CA 1.177 64.271 63.100 -0.011 0.000 0.788 417 P CB 0.520 32.209 31.700 -0.019 0.000 1.072 418 G N -0.201 108.830 108.800 0.385 0.000 2.141 418 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.242 418 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.242 418 G C 0.033 175.026 174.900 0.154 0.000 0.982 418 G CA 0.099 45.350 45.100 0.251 0.000 0.662 418 G HN 0.567 nan 8.290 nan 0.000 0.527 419 V N -1.866 118.112 119.914 0.106 0.000 2.962 419 V HA 0.941 5.061 4.120 -0.000 0.000 0.313 419 V C 0.593 176.729 176.094 0.071 0.000 1.099 419 V CA -0.134 62.138 62.300 -0.046 0.000 0.971 419 V CB 1.483 33.028 31.823 -0.462 0.000 1.028 419 V HN 1.415 nan 8.190 nan 0.000 0.430 420 S N 2.044 117.816 115.700 0.120 0.000 2.596 420 S HA 0.212 4.682 4.470 -0.000 0.000 0.260 420 S C 0.824 175.483 174.600 0.099 0.000 1.336 420 S CA 0.079 58.355 58.200 0.126 0.000 0.993 420 S CB 0.260 63.534 63.200 0.123 0.000 0.923 420 S HN 0.827 nan 8.310 nan 0.000 0.567 421 N N 0.651 119.388 118.700 0.062 0.000 2.120 421 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 421 N C 1.753 177.305 175.510 0.071 0.000 1.024 421 N CA 1.415 54.490 53.050 0.041 0.000 0.852 421 N CB -0.722 37.781 38.487 0.026 0.000 1.003 421 N HN 0.730 nan 8.380 nan 0.000 0.424 422 Q N 0.208 120.055 119.800 0.079 0.000 2.124 422 Q HA -0.047 4.293 4.340 -0.000 0.000 0.202 422 Q C 1.786 177.832 176.000 0.076 0.000 0.977 422 Q CA 1.070 56.909 55.803 0.061 0.000 0.850 422 Q CB -0.546 28.220 28.738 0.047 0.000 0.901 422 Q HN 0.359 nan 8.270 nan 0.000 0.429 423 F N -0.195 119.755 119.950 -0.000 0.000 2.102 423 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 423 F C 1.560 177.359 175.800 -0.002 0.000 1.105 423 F CA 1.351 59.354 58.000 0.005 0.000 1.239 423 F CB -0.166 38.846 39.000 0.020 0.000 0.991 423 F HN 0.091 nan 8.300 nan 0.000 0.474 424 L N -0.319 121.062 121.223 0.262 0.000 2.083 424 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 424 L C 2.429 179.315 176.870 0.026 0.000 1.083 424 L CA 1.269 56.196 54.840 0.145 0.000 0.752 424 L CB -0.667 41.444 42.059 0.087 0.000 0.899 424 L HN 0.193 nan 8.230 nan 0.000 0.433 425 I N -0.111 120.467 120.570 0.012 0.000 2.202 425 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 425 I C 2.094 178.177 176.117 -0.057 0.000 1.091 425 I CA 1.050 62.341 61.300 -0.014 0.000 1.368 425 I CB -0.360 37.638 38.000 -0.002 0.000 1.058 425 I HN 0.304 nan 8.210 nan 0.000 0.410 426 N N 0.390 119.029 118.700 -0.102 0.000 2.289 426 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 426 N C 1.706 177.103 175.510 -0.189 0.000 1.016 426 N CA 1.833 54.793 53.050 -0.151 0.000 0.872 426 N CB -0.518 37.850 38.487 -0.198 0.000 0.973 426 N HN 0.467 nan 8.380 nan 0.000 0.433 427 T N -2.468 111.953 114.554 -0.222 0.000 3.107 427 T HA 0.061 4.411 4.350 -0.000 0.000 0.249 427 T C 0.592 175.242 174.700 -0.083 0.000 1.096 427 T CA -0.195 61.795 62.100 -0.183 0.000 1.012 427 T CB -0.243 68.501 68.868 -0.206 0.000 0.977 427 T HN 0.299 nan 8.240 nan 0.000 0.527 428 N N 1.569 120.230 118.700 -0.065 0.000 2.725 428 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 428 N C -0.050 175.445 175.510 -0.025 0.000 1.103 428 N CA 0.443 53.469 53.050 -0.039 0.000 0.707 428 N CB -1.274 37.191 38.487 -0.038 0.000 1.043 428 N HN 0.815 nan 8.380 nan 0.000 0.553 429 S N -0.607 115.084 115.700 -0.015 0.000 2.576 429 S HA 0.029 4.499 4.470 -0.000 0.000 0.272 429 S C 1.172 175.760 174.600 -0.019 0.000 1.352 429 S CA 0.236 58.434 58.200 -0.003 0.000 1.021 429 S CB 1.563 64.776 63.200 0.022 0.000 0.887 429 S HN 0.395 nan 8.310 nan 0.000 0.542 430 E N 0.714 120.899 120.200 -0.026 0.000 2.085 430 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 430 E C 1.770 178.331 176.600 -0.066 0.000 0.994 430 E CA 1.420 57.793 56.400 -0.044 0.000 0.801 430 E CB -0.263 29.413 29.700 -0.040 0.000 0.743 430 E HN 0.763 nan 8.360 nan 0.000 0.453 431 L N 0.065 121.251 121.223 -0.061 0.000 2.046 431 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 431 L C 2.642 179.526 176.870 0.024 0.000 1.077 431 L CA 1.083 55.898 54.840 -0.041 0.000 0.747 431 L CB -0.479 41.527 42.059 -0.088 0.000 0.896 431 L HN 0.215 nan 8.230 nan 0.000 0.432 432 A N 0.032 122.860 122.820 0.013 0.000 1.902 432 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 432 A C 2.235 179.821 177.584 0.004 0.000 1.181 432 A CA 1.378 53.433 52.037 0.031 0.000 0.623 432 A CB -0.643 18.365 19.000 0.013 0.000 0.818 432 A HN 0.360 nan 8.150 nan 0.000 0.443 433 L N -1.685 119.517 121.223 -0.034 0.000 2.056 433 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 433 L C 2.752 179.555 176.870 -0.110 0.000 1.078 433 L CA 1.721 56.528 54.840 -0.055 0.000 0.749 433 L CB -0.462 41.564 42.059 -0.055 0.000 0.901 433 L HN 0.539 nan 8.230 nan 0.000 0.433 434 M N -0.482 119.002 119.600 -0.193 0.000 2.149 434 M HA -0.236 4.244 4.480 -0.000 0.000 0.261 434 M C 1.020 176.972 176.300 -0.580 0.000 1.064 434 M CA 1.968 57.015 55.300 -0.421 0.000 1.102 434 M CB -0.205 32.040 32.600 -0.593 0.000 1.369 434 M HN 0.117 nan 8.290 nan 0.000 0.408 435 Y N 0.506 120.799 120.300 -0.011 0.000 2.681 435 Y HA 0.367 4.917 4.550 -0.000 0.000 0.267 435 Y C 0.268 176.164 175.900 -0.007 0.000 1.166 435 Y CA -0.901 57.195 58.100 -0.006 0.000 1.209 435 Y CB -0.696 37.760 38.460 -0.007 0.000 1.161 435 Y HN 0.311 nan 8.280 nan 0.000 0.534 436 N N 1.066 119.801 118.700 0.058 0.000 2.721 436 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 436 N C -0.564 174.977 175.510 0.051 0.000 1.072 436 N CA 1.468 54.543 53.050 0.041 0.000 0.710 436 N CB -1.096 37.414 38.487 0.039 0.000 0.993 436 N HN 0.520 nan 8.380 nan 0.000 0.547 437 D N -1.861 118.573 120.400 0.058 0.000 3.070 437 D HA -0.183 4.457 4.640 -0.000 0.000 0.220 437 D C -0.268 176.062 176.300 0.049 0.000 1.176 437 D CA 1.333 55.361 54.000 0.046 0.000 0.924 437 D CB -0.581 40.234 40.800 0.024 0.000 1.124 437 D HN 0.527 nan 8.370 nan 0.000 0.411 438 E N -0.081 120.160 120.200 0.069 0.000 2.133 438 E HA 0.356 4.705 4.350 -0.000 0.000 0.274 438 E C 0.216 176.835 176.600 0.032 0.000 0.930 438 E CA -0.414 56.017 56.400 0.050 0.000 0.770 438 E CB 1.430 31.162 29.700 0.052 0.000 1.104 438 E HN 0.009 nan 8.360 nan 0.000 0.403 439 S N 1.305 117.011 115.700 0.009 0.000 3.477 439 S HA -0.166 4.304 4.470 -0.000 0.000 0.371 439 S C 1.515 176.063 174.600 -0.087 0.000 0.965 439 S CA 0.416 58.600 58.200 -0.026 0.000 1.239 439 S CB -1.277 61.906 63.200 -0.028 0.000 0.918 439 S HN 0.441 nan 8.310 nan 0.000 0.498 440 V N 0.773 120.660 119.914 -0.044 0.000 2.219 440 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 440 V C 2.282 178.264 176.094 -0.187 0.000 1.053 440 V CA 2.556 64.832 62.300 -0.041 0.000 1.009 440 V CB -0.535 31.299 31.823 0.020 0.000 0.636 440 V HN 0.688 nan 8.190 nan 0.000 0.445 441 L N -0.536 120.554 121.223 -0.222 0.000 2.042 441 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 441 L C 2.660 179.123 176.870 -0.678 0.000 1.076 441 L CA 1.629 56.197 54.840 -0.453 0.000 0.749 441 L CB -0.630 41.179 42.059 -0.417 0.000 0.893 441 L HN 0.346 nan 8.230 nan 0.000 0.432 442 E N -0.055 119.964 120.200 -0.303 0.000 2.077 442 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 442 E C 1.995 178.482 176.600 -0.188 0.000 0.989 442 E CA 0.967 57.304 56.400 -0.104 0.000 0.800 442 E CB -0.280 29.432 29.700 0.020 0.000 0.746 442 E HN 0.349 nan 8.360 nan 0.000 0.452 443 N N -0.102 118.386 118.700 -0.353 0.000 2.120 443 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 443 N C 1.809 177.017 175.510 -0.504 0.000 1.024 443 N CA 1.248 53.972 53.050 -0.544 0.000 0.852 443 N CB -0.266 37.535 38.487 -1.144 0.000 1.003 443 N HN 0.267 nan 8.380 nan 0.000 0.424 444 H N 0.764 119.477 119.070 -0.596 0.000 2.353 444 H HA -0.053 4.503 4.556 -0.000 0.000 0.300 444 H C 1.791 177.037 175.328 -0.137 0.000 1.090 444 H CA 1.719 57.603 56.048 -0.274 0.000 1.327 444 H CB -0.111 29.517 29.762 -0.225 0.000 1.383 444 H HN 0.289 nan 8.280 nan 0.000 0.508 445 H N -0.040 118.927 119.070 -0.171 0.000 2.352 445 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 445 H C 2.614 177.868 175.328 -0.125 0.000 1.097 445 H CA 1.478 57.407 56.048 -0.199 0.000 1.311 445 H CB -0.548 29.145 29.762 -0.115 0.000 1.377 445 H HN 0.355 nan 8.280 nan 0.000 0.504 446 L N 0.087 121.366 121.223 0.092 0.000 2.017 446 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 446 L C 2.884 179.930 176.870 0.293 0.000 1.073 446 L CA 1.058 56.035 54.840 0.228 0.000 0.745 446 L CB -0.545 41.645 42.059 0.218 0.000 0.894 446 L HN 0.226 nan 8.230 nan 0.000 0.432 447 A N -0.461 122.437 122.820 0.130 0.000 1.908 447 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 447 A C 2.319 179.966 177.584 0.105 0.000 1.181 447 A CA 2.052 54.179 52.037 0.150 0.000 0.627 447 A CB -0.878 18.219 19.000 0.162 0.000 0.818 447 A HN 0.210 nan 8.150 nan 0.000 0.445 448 V N -0.187 119.685 119.914 -0.070 0.000 2.270 448 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 448 V C 2.884 178.957 176.094 -0.034 0.000 1.043 448 V CA 1.932 64.161 62.300 -0.119 0.000 1.014 448 V CB -1.595 30.051 31.823 -0.294 0.000 0.645 448 V HN 0.609 nan 8.190 nan 0.000 0.447 449 G N -0.594 108.185 108.800 -0.035 0.000 2.505 449 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 449 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 449 G C 1.485 176.449 174.900 0.106 0.000 1.145 449 G CA 1.252 46.328 45.100 -0.040 0.000 0.761 449 G HN 0.463 nan 8.290 nan 0.000 0.571 450 F N 0.748 120.838 119.950 0.234 0.000 2.234 450 F HA 0.152 4.679 4.527 -0.000 0.000 0.296 450 F C 2.514 178.415 175.800 0.168 0.000 1.089 450 F CA 1.337 59.485 58.000 0.247 0.000 1.343 450 F CB -0.103 39.004 39.000 0.178 0.000 1.040 450 F HN 0.044 nan 8.300 nan 0.000 0.498 451 K N 1.144 121.710 120.400 0.277 0.000 2.057 451 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 451 K C 1.751 178.427 176.600 0.126 0.000 1.049 451 K CA 1.429 57.816 56.287 0.165 0.000 0.931 451 K CB -0.709 31.852 32.500 0.101 0.000 0.714 451 K HN 0.263 nan 8.250 nan 0.000 0.440 452 L N 0.624 121.909 121.223 0.104 0.000 2.450 452 L HA -0.103 4.237 4.340 -0.000 0.000 0.224 452 L C 1.882 178.901 176.870 0.249 0.000 1.149 452 L CA 0.514 55.402 54.840 0.080 0.000 0.816 452 L CB -0.361 41.657 42.059 -0.068 0.000 0.932 452 L HN 0.190 nan 8.230 nan 0.000 0.449 453 L N -0.679 120.707 121.223 0.271 0.000 2.362 453 L HA -0.174 4.166 4.340 -0.000 0.000 0.219 453 L C 2.150 179.090 176.870 0.117 0.000 1.134 453 L CA 0.903 55.838 54.840 0.158 0.000 0.807 453 L CB -0.253 41.863 42.059 0.095 0.000 0.927 453 L HN 0.402 nan 8.230 nan 0.000 0.447 454 Q N -0.601 119.270 119.800 0.118 0.000 2.392 454 Q HA 0.070 4.410 4.340 -0.000 0.000 0.203 454 Q C 0.170 176.214 176.000 0.073 0.000 0.917 454 Q CA -0.027 55.828 55.803 0.086 0.000 0.939 454 Q CB 0.379 29.166 28.738 0.081 0.000 1.063 454 Q HN 0.517 nan 8.270 nan 0.000 0.516 455 E N 1.506 121.754 120.200 0.080 0.000 2.392 455 E HA -0.004 4.346 4.350 -0.000 0.000 0.256 455 E C -0.577 176.060 176.600 0.062 0.000 1.145 455 E CA -0.352 56.087 56.400 0.065 0.000 0.929 455 E CB 0.428 30.164 29.700 0.060 0.000 0.998 455 E HN -0.013 nan 8.360 nan 0.000 0.442 456 D N 1.406 121.836 120.400 0.050 0.000 2.520 456 D HA -0.139 4.501 4.640 -0.000 0.000 0.243 456 D C 0.209 176.536 176.300 0.044 0.000 1.160 456 D CA 1.066 55.092 54.000 0.042 0.000 0.877 456 D CB -0.182 40.639 40.800 0.034 0.000 1.150 456 D HN 0.558 nan 8.370 nan 0.000 0.494 457 N N 2.760 121.484 118.700 0.040 0.000 2.725 457 N HA -0.261 4.479 4.740 -0.000 0.000 0.251 457 N C -0.423 175.117 175.510 0.050 0.000 1.031 457 N CA 0.181 53.252 53.050 0.036 0.000 0.720 457 N CB -1.020 37.485 38.487 0.031 0.000 0.930 457 N HN 0.399 nan 8.380 nan 0.000 0.543 458 C N -0.482 118.855 119.300 0.062 0.000 3.491 458 C HA 0.153 4.612 4.460 -0.000 0.000 0.298 458 C C 0.538 175.532 174.990 0.007 0.000 1.424 458 C CA -0.387 58.698 59.018 0.112 0.000 1.772 458 C CB -0.288 27.577 27.740 0.209 0.000 2.447 458 C HN 0.478 nan 8.230 nan 0.000 0.670 459 D N 2.241 122.621 120.400 -0.033 0.000 2.508 459 D HA 0.120 4.760 4.640 -0.000 0.000 0.224 459 D C 1.379 177.561 176.300 -0.197 0.000 1.171 459 D CA -0.139 53.798 54.000 -0.104 0.000 1.006 459 D CB -0.125 40.667 40.800 -0.015 0.000 1.073 459 D HN 0.609 nan 8.370 nan 0.000 0.513 460 I N -1.224 119.076 120.570 -0.449 0.000 2.916 460 I HA -0.084 4.086 4.170 -0.000 0.000 0.267 460 I C 0.493 176.327 176.117 -0.472 0.000 1.263 460 I CA 0.731 61.728 61.300 -0.506 0.000 1.471 460 I CB -0.340 37.213 38.000 -0.746 0.000 1.089 460 I HN 0.010 nan 8.210 nan 0.000 0.468 461 F N 2.127 121.977 119.950 -0.167 0.000 2.664 461 F HA 0.154 4.681 4.527 -0.000 0.000 0.303 461 F C 2.429 178.194 175.800 -0.058 0.000 1.092 461 F CA -0.296 57.621 58.000 -0.138 0.000 1.305 461 F CB -0.633 38.243 39.000 -0.208 0.000 1.054 461 F HN 0.223 nan 8.300 nan 0.000 0.565 462 Q N 0.265 120.114 119.800 0.081 0.000 2.173 462 Q HA -0.247 4.093 4.340 -0.000 0.000 0.208 462 Q C 0.827 176.875 176.000 0.080 0.000 0.989 462 Q CA 2.038 57.883 55.803 0.069 0.000 0.872 462 Q CB -0.535 28.224 28.738 0.036 0.000 0.909 462 Q HN 0.271 nan 8.270 nan 0.000 0.420 463 N N 0.056 118.815 118.700 0.098 0.000 2.322 463 N HA 0.151 4.891 4.740 -0.000 0.000 0.194 463 N C -0.481 175.106 175.510 0.128 0.000 1.126 463 N CA 0.067 53.178 53.050 0.101 0.000 0.845 463 N CB 0.262 38.807 38.487 0.096 0.000 0.976 463 N HN 0.143 nan 8.380 nan 0.000 0.475 464 L N 0.840 122.153 121.223 0.149 0.000 2.418 464 L HA 0.135 4.475 4.340 -0.000 0.000 0.265 464 L C 1.197 178.116 176.870 0.081 0.000 1.143 464 L CA -0.098 54.830 54.840 0.147 0.000 0.809 464 L CB 0.732 42.854 42.059 0.105 0.000 1.124 464 L HN 0.031 nan 8.230 nan 0.000 0.456 465 S N 0.924 116.665 115.700 0.068 0.000 2.608 465 S HA 0.167 4.637 4.470 -0.000 0.000 0.261 465 S C 1.035 175.642 174.600 0.011 0.000 1.314 465 S CA -0.316 57.906 58.200 0.037 0.000 0.992 465 S CB 0.821 64.041 63.200 0.033 0.000 0.935 465 S HN 0.553 nan 8.310 nan 0.000 0.564 466 K N 1.028 121.429 120.400 0.001 0.000 2.057 466 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 466 K C 2.260 178.840 176.600 -0.032 0.000 1.049 466 K CA 1.600 57.877 56.287 -0.016 0.000 0.931 466 K CB -0.370 32.122 32.500 -0.013 0.000 0.714 466 K HN 0.679 nan 8.250 nan 0.000 0.440 467 R N 0.123 120.609 120.500 -0.024 0.000 2.096 467 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 467 R C 2.499 178.773 176.300 -0.043 0.000 1.127 467 R CA 1.781 57.861 56.100 -0.034 0.000 0.968 467 R CB -0.228 30.058 30.300 -0.023 0.000 0.861 467 R HN 0.444 nan 8.270 nan 0.000 0.440 468 Q N -0.069 119.715 119.800 -0.028 0.000 2.079 468 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 468 Q C 2.183 178.110 176.000 -0.121 0.000 0.974 468 Q CA 1.131 56.911 55.803 -0.038 0.000 0.840 468 Q CB -0.043 28.710 28.738 0.024 0.000 0.898 468 Q HN 0.271 nan 8.270 nan 0.000 0.430 469 R N 0.491 120.915 120.500 -0.126 0.000 2.081 469 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 469 R C 2.306 178.495 176.300 -0.185 0.000 1.131 469 R CA 1.471 57.448 56.100 -0.205 0.000 0.960 469 R CB -0.026 30.198 30.300 -0.126 0.000 0.856 469 R HN 0.360 nan 8.270 nan 0.000 0.436 470 Q N -0.590 119.135 119.800 -0.125 0.000 2.119 470 Q HA -0.119 4.220 4.340 -0.000 0.000 0.201 470 Q C 2.172 178.105 176.000 -0.112 0.000 0.972 470 Q CA 1.495 57.229 55.803 -0.115 0.000 0.847 470 Q CB -0.106 28.578 28.738 -0.090 0.000 0.903 470 Q HN 0.202 nan 8.270 nan 0.000 0.433 471 S N 0.930 116.567 115.700 -0.105 0.000 2.368 471 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 471 S C 1.879 176.439 174.600 -0.066 0.000 1.029 471 S CA 0.546 58.692 58.200 -0.089 0.000 0.988 471 S CB -0.194 62.964 63.200 -0.070 0.000 0.838 471 S HN 0.363 nan 8.310 nan 0.000 0.462 472 L N 2.147 123.295 121.223 -0.125 0.000 2.017 472 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 472 L C 2.467 179.297 176.870 -0.066 0.000 1.073 472 L CA 2.240 56.983 54.840 -0.161 0.000 0.745 472 L CB -1.434 40.380 42.059 -0.409 0.000 0.894 472 L HN 0.425 nan 8.230 nan 0.000 0.432 473 R N 0.151 120.601 120.500 -0.083 0.000 2.081 473 R HA -0.232 4.108 4.340 -0.000 0.000 0.235 473 R C 2.481 178.785 176.300 0.007 0.000 1.131 473 R CA 1.937 58.032 56.100 -0.009 0.000 0.960 473 R CB -0.223 29.947 30.300 -0.216 0.000 0.856 473 R HN 0.408 nan 8.270 nan 0.000 0.436 474 K N 0.234 120.621 120.400 -0.022 0.000 2.032 474 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 474 K C 2.098 178.757 176.600 0.097 0.000 1.048 474 K CA 1.945 58.241 56.287 0.015 0.000 0.927 474 K CB -0.071 32.421 32.500 -0.015 0.000 0.712 474 K HN 0.221 nan 8.250 nan 0.000 0.441 475 M N 0.325 119.998 119.600 0.123 0.000 2.132 475 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 475 M C 2.193 178.575 176.300 0.136 0.000 1.065 475 M CA 1.177 56.569 55.300 0.153 0.000 1.122 475 M CB -0.098 32.587 32.600 0.142 0.000 1.365 475 M HN -0.004 nan 8.290 nan 0.000 0.411 476 V N 0.815 120.836 119.914 0.179 0.000 2.343 476 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 476 V C 2.223 178.464 176.094 0.244 0.000 1.051 476 V CA 1.722 64.178 62.300 0.259 0.000 1.036 476 V CB -0.533 31.567 31.823 0.461 0.000 0.654 476 V HN 0.421 nan 8.190 nan 0.000 0.451 477 I N 0.205 120.908 120.570 0.222 0.000 2.208 477 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 477 I C 2.491 178.674 176.117 0.110 0.000 1.097 477 I CA 1.968 63.361 61.300 0.156 0.000 1.363 477 I CB -0.450 37.590 38.000 0.068 0.000 1.051 477 I HN 0.408 nan 8.210 nan 0.000 0.413 478 D N 0.942 121.402 120.400 0.099 0.000 2.097 478 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 478 D C 2.301 178.637 176.300 0.061 0.000 0.989 478 D CA 1.650 55.694 54.000 0.074 0.000 0.827 478 D CB 0.012 40.862 40.800 0.083 0.000 0.966 478 D HN 0.255 nan 8.370 nan 0.000 0.456 479 M N -0.238 119.405 119.600 0.071 0.000 2.132 479 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 479 M C 2.437 178.782 176.300 0.075 0.000 1.065 479 M CA 0.775 56.108 55.300 0.054 0.000 1.122 479 M CB -0.003 32.624 32.600 0.045 0.000 1.365 479 M HN -0.086 nan 8.290 nan 0.000 0.411 480 V N 0.679 120.660 119.914 0.112 0.000 2.427 480 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 480 V C 2.255 178.423 176.094 0.123 0.000 1.051 480 V CA 1.423 63.809 62.300 0.144 0.000 1.048 480 V CB -0.634 31.291 31.823 0.170 0.000 0.666 480 V HN 0.463 nan 8.190 nan 0.000 0.456 481 L N 0.327 121.602 121.223 0.086 0.000 2.131 481 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 481 L C 2.500 179.395 176.870 0.041 0.000 1.092 481 L CA 1.381 56.253 54.840 0.054 0.000 0.759 481 L CB -0.634 41.445 42.059 0.034 0.000 0.903 481 L HN 0.378 nan 8.230 nan 0.000 0.435 482 A N -0.417 122.421 122.820 0.031 0.000 2.239 482 A HA -0.096 4.224 4.320 -0.000 0.000 0.209 482 A C 2.135 179.704 177.584 -0.024 0.000 1.171 482 A CA 1.401 53.427 52.037 -0.019 0.000 0.768 482 A CB -0.693 18.288 19.000 -0.031 0.000 0.790 482 A HN 0.514 nan 8.150 nan 0.000 0.478 483 T N -2.742 111.860 114.554 0.080 0.000 3.100 483 T HA 0.025 4.375 4.350 -0.000 0.000 0.253 483 T C 0.535 175.343 174.700 0.180 0.000 1.118 483 T CA 0.325 62.530 62.100 0.175 0.000 1.058 483 T CB -0.331 68.704 68.868 0.279 0.000 0.953 483 T HN 0.309 nan 8.240 nan 0.000 0.515 484 D N 1.686 122.153 120.400 0.112 0.000 2.389 484 D HA 0.024 4.664 4.640 -0.000 0.000 0.263 484 D C 1.216 177.580 176.300 0.107 0.000 1.255 484 D CA -0.286 53.778 54.000 0.106 0.000 0.914 484 D CB 0.564 41.400 40.800 0.060 0.000 1.116 484 D HN -0.042 nan 8.370 nan 0.000 0.502 485 M N 2.707 122.404 119.600 0.161 0.000 2.337 485 M HA -0.182 4.298 4.480 -0.000 0.000 0.261 485 M C 1.945 178.342 176.300 0.162 0.000 1.067 485 M CA 0.989 56.405 55.300 0.193 0.000 1.074 485 M CB -1.163 31.556 32.600 0.198 0.000 1.395 485 M HN 0.530 nan 8.290 nan 0.000 0.431 486 S N -0.821 114.946 115.700 0.111 0.000 2.515 486 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 486 S C 1.446 176.092 174.600 0.077 0.000 0.987 486 S CA 0.524 58.779 58.200 0.092 0.000 0.936 486 S CB -0.077 63.162 63.200 0.065 0.000 0.766 486 S HN 0.320 nan 8.310 nan 0.000 0.528 487 K N 0.512 120.947 120.400 0.057 0.000 2.358 487 K HA 0.176 4.496 4.320 -0.000 0.000 0.197 487 K C 1.357 177.947 176.600 -0.017 0.000 1.025 487 K CA 0.443 56.735 56.287 0.008 0.000 1.104 487 K CB -0.524 31.959 32.500 -0.028 0.000 0.855 487 K HN 0.653 nan 8.250 nan 0.000 0.531 488 H N 1.798 120.842 119.070 -0.044 0.000 2.289 488 H HA -0.081 4.475 4.556 -0.000 0.000 0.296 488 H C 1.844 177.193 175.328 0.034 0.000 1.091 488 H CA 2.122 58.160 56.048 -0.016 0.000 1.274 488 H CB 0.185 30.036 29.762 0.148 0.000 1.364 488 H HN -0.105 nan 8.280 nan 0.000 0.490 489 M N -0.056 119.528 119.600 -0.027 0.000 2.108 489 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 489 M C 2.285 178.526 176.300 -0.099 0.000 1.066 489 M CA 1.825 57.084 55.300 -0.069 0.000 1.107 489 M CB -1.090 31.550 32.600 0.066 0.000 1.356 489 M HN 0.369 nan 8.290 nan 0.000 0.406 490 T N 1.198 115.714 114.554 -0.064 0.000 2.777 490 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 490 T C 1.891 176.541 174.700 -0.083 0.000 1.040 490 T CA 0.915 62.983 62.100 -0.054 0.000 1.141 490 T CB -0.312 68.537 68.868 -0.031 0.000 0.868 490 T HN 0.154 nan 8.240 nan 0.000 0.444 491 L N 1.035 122.184 121.223 -0.124 0.000 1.989 491 L HA -0.027 4.313 4.340 -0.000 0.000 0.211 491 L C 2.218 179.017 176.870 -0.119 0.000 1.071 491 L CA 1.496 56.259 54.840 -0.129 0.000 0.749 491 L CB -0.840 41.099 42.059 -0.200 0.000 0.890 491 L HN 0.187 nan 8.230 nan 0.000 0.431 492 L N -0.619 120.485 121.223 -0.197 0.000 2.083 492 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 492 L C 2.467 179.291 176.870 -0.077 0.000 1.083 492 L CA 2.040 56.790 54.840 -0.149 0.000 0.752 492 L CB -1.076 40.832 42.059 -0.252 0.000 0.899 492 L HN 0.271 nan 8.230 nan 0.000 0.433 493 A N -0.766 122.010 122.820 -0.073 0.000 1.877 493 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 493 A C 1.993 179.559 177.584 -0.030 0.000 1.186 493 A CA 1.893 53.908 52.037 -0.037 0.000 0.620 493 A CB -0.812 18.172 19.000 -0.028 0.000 0.822 493 A HN 0.536 nan 8.150 nan 0.000 0.443 494 D N -0.503 119.876 120.400 -0.035 0.000 2.178 494 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 494 D C 1.815 178.101 176.300 -0.023 0.000 0.974 494 D CA 1.080 55.065 54.000 -0.026 0.000 0.841 494 D CB -0.338 40.446 40.800 -0.027 0.000 0.953 494 D HN 0.354 nan 8.370 nan 0.000 0.478 495 L N 1.327 122.536 121.223 -0.023 0.000 2.056 495 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 495 L C 1.945 178.803 176.870 -0.019 0.000 1.078 495 L CA 1.730 56.563 54.840 -0.012 0.000 0.749 495 L CB -0.257 41.806 42.059 0.007 0.000 0.901 495 L HN -0.174 nan 8.230 nan 0.000 0.433 496 K N -1.320 119.069 120.400 -0.018 0.000 2.057 496 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 496 K C 1.903 178.490 176.600 -0.021 0.000 1.049 496 K CA 1.857 58.133 56.287 -0.017 0.000 0.931 496 K CB -0.397 32.098 32.500 -0.009 0.000 0.714 496 K HN 0.374 nan 8.250 nan 0.000 0.440 497 T N 1.711 116.253 114.554 -0.019 0.000 2.720 497 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 497 T C 1.710 176.395 174.700 -0.024 0.000 1.037 497 T CA 1.363 63.452 62.100 -0.019 0.000 1.144 497 T CB -0.109 68.750 68.868 -0.016 0.000 0.864 497 T HN 0.262 nan 8.240 nan 0.000 0.444 498 M N 0.914 120.498 119.600 -0.027 0.000 2.117 498 M HA -0.103 4.377 4.480 -0.000 0.000 0.262 498 M C 2.134 178.407 176.300 -0.045 0.000 1.065 498 M CA 1.524 56.804 55.300 -0.033 0.000 1.114 498 M CB -0.290 32.290 32.600 -0.033 0.000 1.361 498 M HN 0.084 nan 8.290 nan 0.000 0.408 499 V N 0.955 120.839 119.914 -0.050 0.000 2.594 499 V HA -0.262 3.858 4.120 -0.000 0.000 0.253 499 V C 1.965 178.028 176.094 -0.053 0.000 1.069 499 V CA 1.940 64.203 62.300 -0.063 0.000 1.082 499 V CB -0.907 30.877 31.823 -0.064 0.000 0.680 499 V HN 0.544 nan 8.190 nan 0.000 0.469 500 E N 0.567 120.743 120.200 -0.040 0.000 2.058 500 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 500 E C 1.789 178.367 176.600 -0.037 0.000 0.997 500 E CA 1.884 58.263 56.400 -0.035 0.000 0.801 500 E CB -0.232 29.452 29.700 -0.026 0.000 0.746 500 E HN 0.753 nan 8.360 nan 0.000 0.450 501 T N -0.615 113.917 114.554 -0.036 0.000 3.264 501 T HA 0.153 4.503 4.350 -0.000 0.000 0.257 501 T C 0.185 174.859 174.700 -0.043 0.000 0.976 501 T CA -0.505 61.573 62.100 -0.035 0.000 0.908 501 T CB -0.041 68.810 68.868 -0.029 0.000 1.082 501 T HN -0.051 nan 8.240 nan 0.000 0.567 502 K N 2.103 122.472 120.400 -0.052 0.000 2.472 502 K HA 0.053 4.372 4.320 -0.000 0.000 0.280 502 K C -0.504 176.060 176.600 -0.059 0.000 1.028 502 K CA 0.196 56.445 56.287 -0.064 0.000 1.045 502 K CB 0.378 32.831 32.500 -0.077 0.000 0.902 502 K HN 0.301 nan 8.250 nan 0.000 0.478 503 K N 3.200 123.563 120.400 -0.061 0.000 2.182 503 K HA 0.404 4.724 4.320 -0.000 0.000 0.262 503 K C -1.087 175.475 176.600 -0.063 0.000 0.957 503 K CA -0.960 55.293 56.287 -0.056 0.000 0.842 503 K CB 2.077 34.547 32.500 -0.049 0.000 1.099 503 K HN 0.310 nan 8.250 nan 0.000 0.438 504 V N 1.221 121.101 119.914 -0.056 0.000 3.007 504 V HA 0.313 4.433 4.120 -0.000 0.000 0.311 504 V C 0.355 176.421 176.094 -0.047 0.000 1.120 504 V CA -0.923 61.343 62.300 -0.056 0.000 0.980 504 V CB 2.108 33.899 31.823 -0.054 0.000 1.033 504 V HN 1.020 nan 8.190 nan 0.000 0.429 505 T N -0.845 113.681 114.554 -0.047 0.000 2.865 505 T HA 0.218 4.568 4.350 -0.000 0.000 0.302 505 T C 1.443 176.123 174.700 -0.033 0.000 1.078 505 T CA 0.584 62.661 62.100 -0.039 0.000 0.942 505 T CB 1.074 69.918 68.868 -0.040 0.000 1.387 505 T HN 0.626 nan 8.240 nan 0.000 0.557 506 S N -0.278 115.405 115.700 -0.028 0.000 2.355 506 S HA -0.097 4.373 4.470 -0.000 0.000 0.222 506 S C 2.159 176.746 174.600 -0.022 0.000 1.031 506 S CA 1.567 59.753 58.200 -0.023 0.000 0.993 506 S CB -1.206 61.983 63.200 -0.020 0.000 0.859 506 S HN 0.693 nan 8.310 nan 0.000 0.453 507 S N 0.080 115.766 115.700 -0.024 0.000 2.474 507 S HA 0.197 4.667 4.470 -0.000 0.000 0.235 507 S C 1.478 176.063 174.600 -0.025 0.000 0.997 507 S CA 0.840 59.026 58.200 -0.023 0.000 0.949 507 S CB -0.307 62.877 63.200 -0.025 0.000 0.766 507 S HN 1.031 nan 8.310 nan 0.000 0.517 508 G N 0.492 109.275 108.800 -0.029 0.000 2.144 508 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 508 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 508 G C 0.036 174.909 174.900 -0.044 0.000 0.988 508 G CA -0.107 44.976 45.100 -0.029 0.000 0.659 508 G HN 0.395 nan 8.290 nan 0.000 0.522 509 V N 2.111 121.994 119.914 -0.051 0.000 2.530 509 V HA 0.414 4.534 4.120 -0.000 0.000 0.282 509 V C 1.527 177.571 176.094 -0.084 0.000 1.048 509 V CA -0.559 61.700 62.300 -0.068 0.000 0.997 509 V CB 1.460 33.244 31.823 -0.065 0.000 0.987 509 V HN 0.364 nan 8.190 nan 0.000 0.477 510 L N 4.434 125.593 121.223 -0.106 0.000 2.506 510 L HA 0.076 4.416 4.340 -0.000 0.000 0.281 510 L C -0.087 176.709 176.870 -0.123 0.000 1.228 510 L CA 0.037 54.804 54.840 -0.121 0.000 0.850 510 L CB 0.345 42.313 42.059 -0.151 0.000 1.110 510 L HN 0.491 nan 8.230 nan 0.000 0.496 511 L N 5.234 126.394 121.223 -0.105 0.000 2.295 511 L HA 0.398 4.738 4.340 -0.000 0.000 0.281 511 L C -0.766 176.047 176.870 -0.095 0.000 1.018 511 L CA 0.185 54.968 54.840 -0.095 0.000 0.841 511 L CB 0.704 42.722 42.059 -0.069 0.000 1.218 511 L HN 0.360 nan 8.230 nan 0.000 0.424 512 L N 5.270 126.422 121.223 -0.117 0.000 2.387 512 L HA 0.376 4.716 4.340 -0.000 0.000 0.259 512 L C 0.211 177.042 176.870 -0.064 0.000 1.050 512 L CA -0.488 54.295 54.840 -0.096 0.000 0.922 512 L CB 0.942 42.918 42.059 -0.138 0.000 1.280 512 L HN 0.488 nan 8.230 nan 0.000 0.449 513 D N 1.053 121.431 120.400 -0.037 0.000 2.224 513 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 513 D C 0.514 176.822 176.300 0.014 0.000 0.965 513 D CA 1.092 55.083 54.000 -0.015 0.000 0.852 513 D CB 0.140 40.933 40.800 -0.013 0.000 0.947 513 D HN 0.601 nan 8.370 nan 0.000 0.494 514 N N -1.583 117.131 118.700 0.023 0.000 2.362 514 N HA 0.102 4.842 4.740 -0.000 0.000 0.299 514 N C 0.450 176.016 175.510 0.093 0.000 1.170 514 N CA -0.862 52.226 53.050 0.065 0.000 0.825 514 N CB 0.779 39.299 38.487 0.056 0.000 1.299 514 N HN -0.227 nan 8.380 nan 0.000 0.502 515 Y N 1.098 121.419 120.300 0.034 0.000 2.114 515 Y HA -0.269 4.281 4.550 -0.000 0.000 0.282 515 Y C 2.498 178.430 175.900 0.055 0.000 1.165 515 Y CA 2.383 60.514 58.100 0.051 0.000 1.148 515 Y CB -0.692 37.791 38.460 0.038 0.000 0.972 515 Y HN 0.701 nan 8.280 nan 0.000 0.504 516 S N -0.053 115.633 115.700 -0.024 0.000 2.378 516 S HA -0.272 4.198 4.470 -0.000 0.000 0.229 516 S C 1.799 176.317 174.600 -0.137 0.000 1.052 516 S CA 2.172 60.314 58.200 -0.097 0.000 1.084 516 S CB -0.641 62.570 63.200 0.018 0.000 0.950 516 S HN 0.677 nan 8.310 nan 0.000 0.440 517 D N 0.458 120.816 120.400 -0.069 0.000 2.144 517 D HA -0.013 4.627 4.640 -0.000 0.000 0.200 517 D C 2.358 178.645 176.300 -0.022 0.000 0.978 517 D CA 0.829 54.803 54.000 -0.044 0.000 0.833 517 D CB -0.320 40.463 40.800 -0.028 0.000 0.961 517 D HN 0.477 nan 8.370 nan 0.000 0.470 518 R N 0.065 120.553 120.500 -0.019 0.000 2.073 518 R HA -0.078 4.261 4.340 -0.000 0.000 0.234 518 R C 2.253 178.592 176.300 0.066 0.000 1.134 518 R CA 0.633 56.828 56.100 0.158 0.000 0.952 518 R CB -0.365 30.064 30.300 0.216 0.000 0.850 518 R HN 0.146 nan 8.270 nan 0.000 0.433 519 I N 1.433 121.853 120.570 -0.250 0.000 2.439 519 I HA -0.223 3.947 4.170 -0.000 0.000 0.251 519 I C 2.443 178.483 176.117 -0.127 0.000 1.139 519 I CA 1.368 62.502 61.300 -0.276 0.000 1.438 519 I CB -0.288 37.358 38.000 -0.590 0.000 1.085 519 I HN 0.145 nan 8.210 nan 0.000 0.427 520 Q N -0.266 119.475 119.800 -0.098 0.000 2.084 520 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 520 Q C 2.102 178.122 176.000 0.034 0.000 0.978 520 Q CA 2.244 58.028 55.803 -0.032 0.000 0.844 520 Q CB -0.092 28.628 28.738 -0.029 0.000 0.898 520 Q HN 0.386 nan 8.270 nan 0.000 0.426 521 V N 0.959 120.924 119.914 0.085 0.000 2.358 521 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 521 V C 2.299 178.505 176.094 0.187 0.000 1.047 521 V CA 1.515 63.932 62.300 0.195 0.000 1.035 521 V CB -0.464 31.539 31.823 0.301 0.000 0.658 521 V HN 0.406 nan 8.190 nan 0.000 0.452 522 L N -0.833 120.414 121.223 0.041 0.000 2.093 522 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 522 L C 2.792 179.639 176.870 -0.039 0.000 1.085 522 L CA 1.433 56.219 54.840 -0.089 0.000 0.755 522 L CB -0.567 41.361 42.059 -0.218 0.000 0.904 522 L HN 0.217 nan 8.230 nan 0.000 0.435 523 R N 0.041 120.532 120.500 -0.015 0.000 2.080 523 R HA -0.151 4.189 4.340 -0.000 0.000 0.236 523 R C 2.089 178.396 176.300 0.012 0.000 1.137 523 R CA 1.568 57.664 56.100 -0.007 0.000 0.943 523 R CB -0.414 29.879 30.300 -0.012 0.000 0.846 523 R HN 0.470 nan 8.270 nan 0.000 0.431 524 N N 0.542 119.270 118.700 0.047 0.000 2.244 524 N HA -0.164 4.576 4.740 -0.000 0.000 0.183 524 N C 1.810 177.264 175.510 -0.093 0.000 1.016 524 N CA 0.959 54.049 53.050 0.067 0.000 0.866 524 N CB -0.053 38.532 38.487 0.164 0.000 0.980 524 N HN 0.267 nan 8.380 nan 0.000 0.430 525 M N 0.853 120.391 119.600 -0.102 0.000 2.086 525 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 525 M C 1.849 177.956 176.300 -0.321 0.000 1.067 525 M CA 1.367 56.433 55.300 -0.390 0.000 1.116 525 M CB 0.053 32.577 32.600 -0.126 0.000 1.348 525 M HN -0.145 nan 8.290 nan 0.000 0.407 526 V N -0.145 119.671 119.914 -0.163 0.000 2.358 526 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 526 V C 2.376 178.398 176.094 -0.120 0.000 1.047 526 V CA 2.292 64.505 62.300 -0.144 0.000 1.035 526 V CB -1.269 30.499 31.823 -0.092 0.000 0.658 526 V HN 0.604 nan 8.190 nan 0.000 0.452 527 H N -0.205 118.764 119.070 -0.169 0.000 2.352 527 H HA -0.195 4.361 4.556 -0.000 0.000 0.299 527 H C 2.254 177.474 175.328 -0.180 0.000 1.097 527 H CA 2.253 58.230 56.048 -0.117 0.000 1.311 527 H CB -0.670 29.052 29.762 -0.067 0.000 1.377 527 H HN 0.420 nan 8.280 nan 0.000 0.504 528 C N 0.395 119.421 119.300 -0.457 0.000 2.429 528 C HA 0.003 4.463 4.460 -0.000 0.000 0.277 528 C C 3.132 177.978 174.990 -0.239 0.000 1.262 528 C CA 1.008 59.597 59.018 -0.715 0.000 1.733 528 C CB -1.363 25.530 27.740 -1.411 0.000 2.010 528 C HN 0.779 nan 8.230 nan 0.000 0.483 529 A N 0.352 123.056 122.820 -0.194 0.000 1.933 529 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 529 A C 1.861 179.373 177.584 -0.120 0.000 1.175 529 A CA 2.306 54.305 52.037 -0.063 0.000 0.628 529 A CB -0.695 18.222 19.000 -0.138 0.000 0.814 529 A HN 0.563 nan 8.150 nan 0.000 0.444 530 D N -0.318 119.990 120.400 -0.153 0.000 2.144 530 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 530 D C 0.990 177.319 176.300 0.049 0.000 0.984 530 D CA 0.878 54.842 54.000 -0.061 0.000 0.834 530 D CB -0.105 40.701 40.800 0.011 0.000 0.955 530 D HN 0.384 nan 8.370 nan 0.000 0.465 531 L N 0.546 121.761 121.223 -0.014 0.000 3.073 531 L HA 0.236 4.576 4.340 -0.000 0.000 0.242 531 L C 1.055 178.041 176.870 0.193 0.000 1.317 531 L CA -0.069 54.802 54.840 0.052 0.000 1.081 531 L CB 0.294 42.295 42.059 -0.097 0.000 1.456 531 L HN 0.013 nan 8.230 nan 0.000 0.525 532 S N -3.398 112.382 115.700 0.134 0.000 2.540 532 S HA 0.019 4.489 4.470 -0.000 0.000 0.218 532 S C 1.155 175.684 174.600 -0.117 0.000 0.977 532 S CA -0.291 58.002 58.200 0.154 0.000 0.918 532 S CB -0.139 63.189 63.200 0.215 0.000 0.806 532 S HN 0.499 nan 8.310 nan 0.000 0.496 533 N N 2.993 121.593 118.700 -0.167 0.000 2.061 533 N HA -0.077 4.663 4.740 -0.000 0.000 0.193 533 N C -1.305 173.989 175.510 -0.360 0.000 1.030 533 N CA 1.638 54.578 53.050 -0.183 0.000 0.856 533 N CB -0.838 37.618 38.487 -0.052 0.000 1.023 533 N HN 0.422 nan 8.380 nan 0.000 0.424 534 P HA -0.073 nan 4.420 nan 0.000 0.226 534 P C 1.079 177.994 177.300 -0.641 0.000 1.153 534 P CA 1.195 63.560 63.100 -1.224 0.000 0.777 534 P CB -0.034 31.282 31.700 -0.639 0.000 0.794 535 T N -5.103 109.203 114.554 -0.413 0.000 3.081 535 T HA 0.133 4.483 4.350 -0.000 0.000 0.250 535 T C 0.877 175.573 174.700 -0.007 0.000 1.100 535 T CA -0.014 61.909 62.100 -0.296 0.000 1.038 535 T CB -0.258 68.264 68.868 -0.576 0.000 0.962 535 T HN -0.149 nan 8.240 nan 0.000 0.516 536 K N 2.106 122.487 120.400 -0.030 0.000 2.098 536 K HA 0.434 4.754 4.320 -0.000 0.000 0.244 536 K C -2.767 173.890 176.600 0.094 0.000 1.014 536 K CA -2.741 53.571 56.287 0.043 0.000 0.917 536 K CB 0.052 32.563 32.500 0.017 0.000 1.072 536 K HN 0.048 nan 8.250 nan 0.000 0.477 537 P HA -0.084 nan 4.420 nan 0.000 0.264 537 P C 0.937 178.287 177.300 0.084 0.000 1.183 537 P CA -0.034 63.107 63.100 0.069 0.000 0.763 537 P CB 0.363 32.088 31.700 0.041 0.000 0.807 538 L N 4.391 125.635 121.223 0.035 0.000 2.064 538 L HA -0.257 4.083 4.340 -0.000 0.000 0.216 538 L C 2.098 178.900 176.870 -0.112 0.000 1.077 538 L CA 2.023 56.842 54.840 -0.035 0.000 0.766 538 L CB -1.078 40.821 42.059 -0.266 0.000 0.890 538 L HN 0.507 nan 8.230 nan 0.000 0.435 539 E N -0.859 119.259 120.200 -0.135 0.000 2.085 539 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 539 E C 2.152 178.665 176.600 -0.145 0.000 0.994 539 E CA 1.705 58.002 56.400 -0.172 0.000 0.801 539 E CB -0.159 29.453 29.700 -0.147 0.000 0.743 539 E HN 0.637 nan 8.360 nan 0.000 0.453 540 L N -0.221 120.989 121.223 -0.021 0.000 2.068 540 L HA -0.124 4.216 4.340 -0.000 0.000 0.204 540 L C 2.639 179.620 176.870 0.185 0.000 1.076 540 L CA 0.814 55.677 54.840 0.039 0.000 0.753 540 L CB -0.776 41.402 42.059 0.199 0.000 0.910 540 L HN 0.243 nan 8.230 nan 0.000 0.439 541 Y N 1.966 122.374 120.300 0.181 0.000 2.114 541 Y HA -0.285 4.265 4.550 -0.000 0.000 0.282 541 Y C 2.708 178.765 175.900 0.261 0.000 1.165 541 Y CA 1.518 59.811 58.100 0.321 0.000 1.148 541 Y CB -0.546 38.067 38.460 0.255 0.000 0.972 541 Y HN 0.044 nan 8.280 nan 0.000 0.504 542 R N -0.175 120.359 120.500 0.057 0.000 2.105 542 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 542 R C 2.311 178.582 176.300 -0.049 0.000 1.135 542 R CA 1.855 57.910 56.100 -0.074 0.000 0.967 542 R CB -0.365 29.797 30.300 -0.231 0.000 0.861 542 R HN 0.537 nan 8.270 nan 0.000 0.442 543 Q N -0.689 119.015 119.800 -0.160 0.000 2.079 543 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 543 Q C 1.841 177.818 176.000 -0.039 0.000 0.974 543 Q CA 1.483 57.101 55.803 -0.308 0.000 0.840 543 Q CB -0.126 28.073 28.738 -0.900 0.000 0.898 543 Q HN 0.472 nan 8.270 nan 0.000 0.430 544 W N 0.487 121.916 121.300 0.215 0.000 2.358 544 W HA -0.169 4.491 4.660 -0.000 0.000 0.303 544 W C 2.409 179.028 176.519 0.167 0.000 1.208 544 W CA 1.015 58.547 57.345 0.310 0.000 1.274 544 W CB -0.190 29.507 29.460 0.395 0.000 1.138 544 W HN 0.097 nan 8.180 nan 0.000 0.515 545 T N -0.016 114.728 114.554 0.317 0.000 2.746 545 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 545 T C 1.041 175.733 174.700 -0.013 0.000 1.039 545 T CA 1.733 63.880 62.100 0.079 0.000 1.142 545 T CB -0.496 68.369 68.868 -0.005 0.000 0.866 545 T HN 0.044 nan 8.240 nan 0.000 0.444 546 D N 0.886 121.296 120.400 0.016 0.000 2.178 546 D HA -0.031 4.609 4.640 -0.000 0.000 0.201 546 D C 2.368 178.643 176.300 -0.042 0.000 0.980 546 D CA 0.848 54.834 54.000 -0.024 0.000 0.842 546 D CB -0.189 40.596 40.800 -0.026 0.000 0.948 546 D HN 0.350 nan 8.370 nan 0.000 0.472 547 R N -0.082 120.439 120.500 0.035 0.000 2.066 547 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 547 R C 2.304 178.563 176.300 -0.068 0.000 1.131 547 R CA 0.498 56.640 56.100 0.069 0.000 0.955 547 R CB -0.341 30.119 30.300 0.266 0.000 0.851 547 R HN 0.126 nan 8.270 nan 0.000 0.432 548 I N 0.849 121.281 120.570 -0.230 0.000 2.226 548 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 548 I C 1.963 177.585 176.117 -0.825 0.000 1.100 548 I CA 1.555 62.391 61.300 -0.773 0.000 1.374 548 I CB -0.045 37.283 38.000 -1.121 0.000 1.057 548 I HN 0.103 nan 8.210 nan 0.000 0.413 549 M N 0.211 119.456 119.600 -0.591 0.000 2.159 549 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 549 M C 2.441 178.334 176.300 -0.678 0.000 1.063 549 M CA 1.805 56.676 55.300 -0.714 0.000 1.110 549 M CB -1.930 30.299 32.600 -0.618 0.000 1.374 549 M HN 0.391 nan 8.290 nan 0.000 0.411 550 A N -0.329 122.303 122.820 -0.313 0.000 1.933 550 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 550 A C 2.194 179.751 177.584 -0.044 0.000 1.175 550 A CA 1.907 53.894 52.037 -0.083 0.000 0.628 550 A CB -0.685 18.305 19.000 -0.018 0.000 0.814 550 A HN 0.583 nan 8.150 nan 0.000 0.444 551 E N -1.273 118.851 120.200 -0.126 0.000 2.072 551 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 551 E C 1.661 178.303 176.600 0.069 0.000 0.982 551 E CA 0.953 57.326 56.400 -0.045 0.000 0.803 551 E CB -0.198 29.442 29.700 -0.100 0.000 0.755 551 E HN 0.495 nan 8.360 nan 0.000 0.453 552 F N 0.315 120.172 119.950 -0.155 0.000 2.095 552 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 552 F C 2.133 177.956 175.800 0.038 0.000 1.104 552 F CA 0.885 58.813 58.000 -0.121 0.000 1.232 552 F CB -1.038 37.807 39.000 -0.259 0.000 0.987 552 F HN 0.120 nan 8.300 nan 0.000 0.475 553 F N 0.493 120.543 119.950 0.167 0.000 2.161 553 F HA -0.227 4.300 4.527 -0.000 0.000 0.300 553 F C 2.608 178.432 175.800 0.039 0.000 1.089 553 F CA 1.351 59.389 58.000 0.063 0.000 1.282 553 F CB -1.575 37.436 39.000 0.019 0.000 1.010 553 F HN 0.138 nan 8.300 nan 0.000 0.485 554 Q N 0.203 120.139 119.800 0.228 0.000 2.119 554 Q HA -0.231 4.109 4.340 -0.000 0.000 0.201 554 Q C 2.276 178.331 176.000 0.091 0.000 0.972 554 Q CA 1.501 57.381 55.803 0.128 0.000 0.847 554 Q CB -0.229 28.561 28.738 0.086 0.000 0.903 554 Q HN 0.553 nan 8.270 nan 0.000 0.433 555 Q N -0.595 119.261 119.800 0.093 0.000 2.084 555 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 555 Q C 1.902 177.973 176.000 0.117 0.000 0.978 555 Q CA 1.564 57.380 55.803 0.023 0.000 0.844 555 Q CB -0.363 28.393 28.738 0.030 0.000 0.898 555 Q HN 0.525 nan 8.270 nan 0.000 0.426 556 G N 0.701 109.591 108.800 0.151 0.000 2.421 556 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 556 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 556 G C 0.956 175.927 174.900 0.119 0.000 1.171 556 G CA 1.036 46.221 45.100 0.142 0.000 0.775 556 G HN 0.388 nan 8.290 nan 0.000 0.543 557 D N 0.418 120.878 120.400 0.099 0.000 2.149 557 D HA -0.058 4.582 4.640 -0.000 0.000 0.198 557 D C 2.667 179.030 176.300 0.104 0.000 0.990 557 D CA 0.635 54.682 54.000 0.079 0.000 0.839 557 D CB -0.193 40.643 40.800 0.060 0.000 0.948 557 D HN 0.293 nan 8.370 nan 0.000 0.460 558 R N 0.504 121.079 120.500 0.125 0.000 2.073 558 R HA -0.027 4.313 4.340 -0.000 0.000 0.229 558 R C 2.211 178.656 176.300 0.242 0.000 1.120 558 R CA 0.776 56.978 56.100 0.169 0.000 0.967 558 R CB -0.077 30.310 30.300 0.146 0.000 0.862 558 R HN 0.301 nan 8.270 nan 0.000 0.436 559 E N 0.334 120.706 120.200 0.287 0.000 2.077 559 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 559 E C 2.088 178.760 176.600 0.120 0.000 0.989 559 E CA 0.910 57.449 56.400 0.233 0.000 0.800 559 E CB -0.056 29.775 29.700 0.219 0.000 0.746 559 E HN 0.199 nan 8.360 nan 0.000 0.452 560 R N 1.138 121.704 120.500 0.110 0.000 2.073 560 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 560 R C 2.016 178.358 176.300 0.070 0.000 1.134 560 R CA 1.598 57.746 56.100 0.080 0.000 0.952 560 R CB 0.017 30.368 30.300 0.085 0.000 0.850 560 R HN 0.187 nan 8.270 nan 0.000 0.433 561 E N -0.112 120.137 120.200 0.082 0.000 2.085 561 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 561 E C 1.780 178.415 176.600 0.058 0.000 0.994 561 E CA 1.220 57.661 56.400 0.069 0.000 0.801 561 E CB -0.013 29.734 29.700 0.079 0.000 0.743 561 E HN 0.350 nan 8.360 nan 0.000 0.453 562 R N -0.281 120.259 120.500 0.066 0.000 2.320 562 R HA 0.102 4.442 4.340 -0.000 0.000 0.211 562 R C 0.735 177.041 176.300 0.010 0.000 0.931 562 R CA 0.434 56.556 56.100 0.036 0.000 1.071 562 R CB 0.492 30.812 30.300 0.033 0.000 1.025 562 R HN 0.181 nan 8.270 nan 0.000 0.495 563 G N 1.935 110.746 108.800 0.019 0.000 2.272 563 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.280 563 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.280 563 G C -0.039 174.855 174.900 -0.009 0.000 1.067 563 G CA 0.200 45.304 45.100 0.006 0.000 0.902 563 G HN 0.191 nan 8.290 nan 0.000 0.500 564 M N -0.808 118.788 119.600 -0.006 0.000 2.644 564 M HA 0.551 5.031 4.480 -0.000 0.000 0.316 564 M C 0.378 176.676 176.300 -0.002 0.000 1.200 564 M CA -1.008 54.274 55.300 -0.030 0.000 0.944 564 M CB 1.404 33.959 32.600 -0.076 0.000 1.691 564 M HN 0.130 nan 8.290 nan 0.000 0.471 565 E N 1.586 121.780 120.200 -0.012 0.000 2.384 565 E HA 0.184 4.534 4.350 -0.000 0.000 0.266 565 E C -1.153 175.461 176.600 0.023 0.000 1.012 565 E CA 0.202 56.605 56.400 0.004 0.000 0.901 565 E CB 0.376 30.073 29.700 -0.005 0.000 0.967 565 E HN 0.390 nan 8.360 nan 0.000 0.435 566 I N 3.681 124.272 120.570 0.034 0.000 2.471 566 I HA 0.038 4.208 4.170 -0.000 0.000 0.286 566 I C 0.479 176.614 176.117 0.030 0.000 1.079 566 I CA -0.277 61.053 61.300 0.051 0.000 1.398 566 I CB 0.963 38.996 38.000 0.055 0.000 1.403 566 I HN 0.422 nan 8.210 nan 0.000 0.530 567 S N 7.383 123.102 115.700 0.030 0.000 2.576 567 S HA 0.118 4.588 4.470 -0.000 0.000 0.272 567 S C -2.149 172.409 174.600 -0.069 0.000 1.352 567 S CA -0.758 57.430 58.200 -0.021 0.000 1.021 567 S CB 0.117 63.298 63.200 -0.031 0.000 0.887 567 S HN 0.425 nan 8.310 nan 0.000 0.542 568 P HA 0.066 nan 4.420 nan 0.000 0.261 568 P C 0.214 177.392 177.300 -0.202 0.000 1.183 568 P CA 0.700 63.729 63.100 -0.119 0.000 0.761 568 P CB -0.044 31.586 31.700 -0.116 0.000 0.785 569 M N 0.145 119.695 119.600 -0.083 0.000 2.908 569 M HA -0.267 4.213 4.480 -0.000 0.000 0.191 569 M C 0.326 176.667 176.300 0.067 0.000 0.619 569 M CA 0.600 55.888 55.300 -0.020 0.000 0.709 569 M CB -2.608 29.931 32.600 -0.102 0.000 2.554 569 M HN 0.343 nan 8.290 nan 0.000 0.356 570 C N 0.093 119.417 119.300 0.041 0.000 2.791 570 C HA 0.142 4.602 4.460 -0.000 0.000 0.270 570 C C 1.037 176.190 174.990 0.271 0.000 1.257 570 C CA -0.049 59.082 59.018 0.187 0.000 1.699 570 C CB -0.523 27.250 27.740 0.056 0.000 1.904 570 C HN 0.471 nan 8.230 nan 0.000 0.603 571 D N 1.513 122.007 120.400 0.157 0.000 2.380 571 D HA 0.082 4.722 4.640 -0.000 0.000 0.230 571 D C 1.287 177.467 176.300 -0.200 0.000 1.154 571 D CA -0.017 53.986 54.000 0.005 0.000 0.859 571 D CB 0.700 41.520 40.800 0.033 0.000 1.045 571 D HN 0.492 nan 8.370 nan 0.000 0.495 572 K N 3.266 123.264 120.400 -0.672 0.000 2.283 572 K HA -0.139 4.181 4.320 -0.000 0.000 0.202 572 K C 0.800 176.995 176.600 -0.675 0.000 1.048 572 K CA 0.875 56.371 56.287 -1.317 0.000 0.948 572 K CB -0.070 31.556 32.500 -1.456 0.000 0.742 572 K HN 0.423 nan 8.250 nan 0.000 0.458 573 H N 0.952 119.874 119.070 -0.247 0.000 2.547 573 H HA 0.020 4.576 4.556 -0.000 0.000 0.272 573 H C 1.448 176.728 175.328 -0.081 0.000 0.989 573 H CA 1.642 57.608 56.048 -0.136 0.000 1.214 573 H CB 0.561 30.271 29.762 -0.088 0.000 1.389 573 H HN 0.649 nan 8.280 nan 0.000 0.577 574 T N -3.744 110.821 114.554 0.018 0.000 3.051 574 T HA 0.405 4.755 4.350 -0.000 0.000 0.254 574 T C 1.044 175.778 174.700 0.056 0.000 0.916 574 T CA 0.201 62.326 62.100 0.042 0.000 0.894 574 T CB -0.090 68.809 68.868 0.051 0.000 1.251 574 T HN 0.216 nan 8.240 nan 0.000 0.517 575 A N 1.654 124.520 122.820 0.077 0.000 2.407 575 A HA 0.669 4.989 4.320 -0.000 0.000 0.248 575 A C 0.315 178.020 177.584 0.201 0.000 1.082 575 A CA -0.161 51.980 52.037 0.173 0.000 0.785 575 A CB 0.339 19.540 19.000 0.335 0.000 1.020 575 A HN 0.517 nan 8.150 nan 0.000 0.489 576 S N 1.729 117.535 115.700 0.176 0.000 2.478 576 S HA 0.390 4.860 4.470 -0.000 0.000 0.312 576 S C 0.944 175.639 174.600 0.160 0.000 1.094 576 S CA -0.595 57.702 58.200 0.161 0.000 1.081 576 S CB 1.127 64.392 63.200 0.109 0.000 1.007 576 S HN 0.625 nan 8.310 nan 0.000 0.475 577 V N 5.151 125.167 119.914 0.170 0.000 2.233 577 V HA -0.141 3.979 4.120 -0.000 0.000 0.247 577 V C 2.238 178.400 176.094 0.114 0.000 1.050 577 V CA 2.294 64.666 62.300 0.120 0.000 1.010 577 V CB -0.889 31.018 31.823 0.141 0.000 0.637 577 V HN 0.844 nan 8.190 nan 0.000 0.444 578 E N 0.183 120.497 120.200 0.190 0.000 2.051 578 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 578 E C 2.194 178.895 176.600 0.167 0.000 0.991 578 E CA 1.286 57.852 56.400 0.276 0.000 0.799 578 E CB -0.343 29.487 29.700 0.217 0.000 0.748 578 E HN 0.539 nan 8.360 nan 0.000 0.449 579 K N 0.279 120.758 120.400 0.132 0.000 2.032 579 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 579 K C 2.372 179.051 176.600 0.131 0.000 1.048 579 K CA 1.493 57.859 56.287 0.131 0.000 0.927 579 K CB -0.221 32.347 32.500 0.112 0.000 0.712 579 K HN -0.026 nan 8.250 nan 0.000 0.441 580 S N 0.957 116.719 115.700 0.104 0.000 2.368 580 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 580 S C 1.915 176.580 174.600 0.109 0.000 1.030 580 S CA 1.114 59.371 58.200 0.095 0.000 0.999 580 S CB -0.139 63.096 63.200 0.058 0.000 0.844 580 S HN 0.263 nan 8.310 nan 0.000 0.459 581 Q N 0.699 120.509 119.800 0.016 0.000 2.079 581 Q HA -0.009 4.331 4.340 -0.000 0.000 0.200 581 Q C 2.468 178.544 176.000 0.127 0.000 0.974 581 Q CA 0.928 56.730 55.803 -0.001 0.000 0.840 581 Q CB -0.914 27.477 28.738 -0.580 0.000 0.898 581 Q HN 0.436 nan 8.270 nan 0.000 0.430 582 V N 0.503 120.496 119.914 0.132 0.000 2.287 582 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 582 V C 2.319 178.497 176.094 0.139 0.000 1.053 582 V CA 2.072 64.474 62.300 0.169 0.000 1.027 582 V CB -1.267 30.691 31.823 0.224 0.000 0.646 582 V HN 0.451 nan 8.190 nan 0.000 0.447 583 G N -1.054 107.871 108.800 0.208 0.000 2.402 583 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 583 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 583 G C 1.535 176.634 174.900 0.332 0.000 1.162 583 G CA 0.897 46.181 45.100 0.305 0.000 0.777 583 G HN 0.440 nan 8.290 nan 0.000 0.539 584 F N 1.629 121.652 119.950 0.121 0.000 2.095 584 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 584 F C 2.457 178.301 175.800 0.075 0.000 1.104 584 F CA 0.960 59.019 58.000 0.098 0.000 1.232 584 F CB -0.384 38.658 39.000 0.070 0.000 0.987 584 F HN 0.115 nan 8.300 nan 0.000 0.475 585 I N -0.079 120.501 120.570 0.018 0.000 2.202 585 I HA -0.279 3.890 4.170 -0.000 0.000 0.242 585 I C 2.106 178.161 176.117 -0.103 0.000 1.091 585 I CA 1.468 62.712 61.300 -0.094 0.000 1.368 585 I CB -0.622 37.395 38.000 0.029 0.000 1.058 585 I HN 0.032 nan 8.210 nan 0.000 0.410 586 D N 0.341 120.623 120.400 -0.196 0.000 2.123 586 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 586 D C 1.794 177.721 176.300 -0.623 0.000 0.992 586 D CA 1.883 55.576 54.000 -0.512 0.000 0.833 586 D CB -0.185 40.083 40.800 -0.887 0.000 0.954 586 D HN 0.463 nan 8.370 nan 0.000 0.455 587 Y N -1.044 119.300 120.300 0.074 0.000 2.442 587 Y HA 0.198 4.748 4.550 -0.000 0.000 0.250 587 Y C 1.814 177.772 175.900 0.097 0.000 1.113 587 Y CA -0.314 57.841 58.100 0.092 0.000 1.273 587 Y CB 0.828 39.347 38.460 0.099 0.000 1.138 587 Y HN -0.097 nan 8.280 nan 0.000 0.522 588 I N -1.883 118.740 120.570 0.089 0.000 3.674 588 I HA -0.014 4.156 4.170 -0.000 0.000 0.248 588 I C 1.960 178.012 176.117 -0.108 0.000 1.134 588 I CA 0.501 61.778 61.300 -0.038 0.000 1.519 588 I CB -0.831 37.057 38.000 -0.186 0.000 1.598 588 I HN -0.117 nan 8.210 nan 0.000 0.442 589 V N 1.598 121.314 119.914 -0.331 0.000 2.295 589 V HA -0.261 3.858 4.120 -0.000 0.000 0.246 589 V C 2.568 178.713 176.094 0.086 0.000 1.049 589 V CA 2.101 64.285 62.300 -0.193 0.000 1.024 589 V CB -1.100 30.482 31.823 -0.402 0.000 0.648 589 V HN 0.481 nan 8.190 nan 0.000 0.447 590 H N 0.873 119.935 119.070 -0.014 0.000 2.357 590 H HA -0.066 4.490 4.556 -0.000 0.000 0.301 590 H C -0.033 175.352 175.328 0.095 0.000 1.082 590 H CA 1.896 57.977 56.048 0.054 0.000 1.342 590 H CB -0.829 28.925 29.762 -0.013 0.000 1.389 590 H HN 0.324 nan 8.280 nan 0.000 0.511 591 P HA -0.150 nan 4.420 nan 0.000 0.215 591 P C 1.933 179.291 177.300 0.097 0.000 1.153 591 P CA 0.844 64.041 63.100 0.162 0.000 0.853 591 P CB -0.127 31.682 31.700 0.183 0.000 0.788 592 L N -1.494 119.791 121.223 0.103 0.000 1.976 592 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 592 L C 2.079 178.911 176.870 -0.065 0.000 1.071 592 L CA 1.839 56.690 54.840 0.017 0.000 0.746 592 L CB -1.578 40.470 42.059 -0.018 0.000 0.890 592 L HN -0.037 nan 8.230 nan 0.000 0.432 593 W N 0.426 121.700 121.300 -0.042 0.000 2.363 593 W HA -0.162 4.498 4.660 -0.000 0.000 0.296 593 W C 2.689 179.180 176.519 -0.046 0.000 1.212 593 W CA 1.579 58.901 57.345 -0.040 0.000 1.260 593 W CB -0.186 29.194 29.460 -0.135 0.000 1.131 593 W HN 0.357 nan 8.180 nan 0.000 0.530 594 E N -0.420 119.795 120.200 0.024 0.000 2.110 594 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 594 E C 1.776 178.402 176.600 0.044 0.000 0.988 594 E CA 1.954 58.327 56.400 -0.044 0.000 0.804 594 E CB -0.157 29.472 29.700 -0.119 0.000 0.745 594 E HN 0.103 nan 8.360 nan 0.000 0.458 595 T N 0.619 115.204 114.554 0.051 0.000 2.857 595 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 595 T C 1.188 175.913 174.700 0.041 0.000 1.048 595 T CA 0.948 63.070 62.100 0.036 0.000 1.139 595 T CB -0.400 68.485 68.868 0.028 0.000 0.874 595 T HN 0.430 nan 8.240 nan 0.000 0.455 596 W N 2.259 123.497 121.300 -0.103 0.000 2.355 596 W HA -0.133 4.527 4.660 -0.000 0.000 0.309 596 W C 2.457 178.960 176.519 -0.026 0.000 1.206 596 W CA 1.304 58.576 57.345 -0.122 0.000 1.284 596 W CB -0.553 28.723 29.460 -0.306 0.000 1.145 596 W HN 0.293 nan 8.180 nan 0.000 0.502 597 A N 0.506 123.419 122.820 0.155 0.000 1.940 597 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 597 A C 1.647 179.220 177.584 -0.020 0.000 1.176 597 A CA 2.426 54.508 52.037 0.076 0.000 0.631 597 A CB -1.271 17.805 19.000 0.127 0.000 0.814 597 A HN 0.372 nan 8.150 nan 0.000 0.446 598 D N -0.876 119.514 120.400 -0.017 0.000 2.097 598 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 598 D C 1.807 178.046 176.300 -0.101 0.000 0.989 598 D CA 1.309 55.292 54.000 -0.027 0.000 0.827 598 D CB -0.147 40.633 40.800 -0.033 0.000 0.966 598 D HN 0.287 nan 8.370 nan 0.000 0.456 599 L N 0.194 121.286 121.223 -0.219 0.000 2.012 599 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 599 L C 1.698 178.368 176.870 -0.334 0.000 1.073 599 L CA 1.498 56.150 54.840 -0.313 0.000 0.748 599 L CB -0.335 41.429 42.059 -0.492 0.000 0.891 599 L HN 0.171 nan 8.230 nan 0.000 0.431 600 V N -2.867 116.793 119.914 -0.423 0.000 3.177 600 V HA 0.202 4.322 4.120 -0.000 0.000 0.342 600 V C 0.925 176.932 176.094 -0.144 0.000 1.379 600 V CA -0.692 61.422 62.300 -0.310 0.000 1.191 600 V CB -1.556 30.021 31.823 -0.410 0.000 1.167 600 V HN 0.415 nan 8.190 nan 0.000 0.471 601 H N 4.214 123.185 119.070 -0.164 0.000 3.140 601 H HA 0.090 4.646 4.556 -0.000 0.000 0.316 601 H C -1.845 173.434 175.328 -0.081 0.000 0.986 601 H CA 0.207 56.195 56.048 -0.100 0.000 1.397 601 H CB 1.785 31.498 29.762 -0.083 0.000 1.377 601 H HN 0.373 nan 8.280 nan 0.000 0.585 602 P HA 0.109 nan 4.420 nan 0.000 0.276 602 P C 0.126 177.228 177.300 -0.329 0.000 1.585 602 P CA -0.272 62.337 63.100 -0.819 0.000 1.162 602 P CB 0.436 31.560 31.700 -0.959 0.000 1.556 603 D N 1.737 122.017 120.400 -0.201 0.000 2.158 603 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 603 D C 1.570 177.813 176.300 -0.094 0.000 0.995 603 D CA 1.584 55.514 54.000 -0.117 0.000 0.846 603 D CB -0.379 40.380 40.800 -0.070 0.000 0.941 603 D HN 0.264 nan 8.370 nan 0.000 0.456 604 A N 0.111 122.895 122.820 -0.060 0.000 2.460 604 A HA 0.092 4.412 4.320 -0.000 0.000 0.258 604 A C 1.760 179.304 177.584 -0.066 0.000 1.300 604 A CA -0.097 51.927 52.037 -0.022 0.000 0.913 604 A CB 0.173 19.311 19.000 0.230 0.000 1.031 604 A HN -0.051 nan 8.150 nan 0.000 0.512 605 Q N 0.949 120.690 119.800 -0.099 0.000 2.096 605 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 605 Q C 1.770 177.718 176.000 -0.086 0.000 0.982 605 Q CA 2.394 58.148 55.803 -0.082 0.000 0.850 605 Q CB -0.247 28.428 28.738 -0.104 0.000 0.901 605 Q HN 0.763 nan 8.270 nan 0.000 0.422 606 E N -0.582 119.550 120.200 -0.112 0.000 2.077 606 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 606 E C 1.893 178.400 176.600 -0.156 0.000 0.989 606 E CA 1.247 57.580 56.400 -0.111 0.000 0.800 606 E CB -0.189 29.446 29.700 -0.108 0.000 0.746 606 E HN 0.507 nan 8.360 nan 0.000 0.452 607 I N 0.675 121.085 120.570 -0.266 0.000 2.226 607 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 607 I C 2.495 178.427 176.117 -0.308 0.000 1.100 607 I CA 0.453 61.507 61.300 -0.410 0.000 1.374 607 I CB -0.201 37.358 38.000 -0.735 0.000 1.057 607 I HN 0.253 nan 8.210 nan 0.000 0.413 608 L N 0.928 122.036 121.223 -0.192 0.000 2.017 608 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 608 L C 1.999 178.839 176.870 -0.050 0.000 1.073 608 L CA 2.018 56.791 54.840 -0.112 0.000 0.745 608 L CB -0.784 41.253 42.059 -0.037 0.000 0.894 608 L HN 0.186 nan 8.230 nan 0.000 0.432 609 D N -1.150 119.228 120.400 -0.037 0.000 2.123 609 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 609 D C 2.046 178.350 176.300 0.007 0.000 0.992 609 D CA 1.910 55.911 54.000 0.002 0.000 0.833 609 D CB -0.376 40.421 40.800 -0.005 0.000 0.954 609 D HN 0.372 nan 8.370 nan 0.000 0.455 610 T N 1.321 115.859 114.554 -0.027 0.000 2.746 610 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 610 T C 1.925 176.630 174.700 0.008 0.000 1.039 610 T CA 0.521 62.619 62.100 -0.004 0.000 1.142 610 T CB -0.328 68.531 68.868 -0.016 0.000 0.866 610 T HN 0.039 nan 8.240 nan 0.000 0.444 611 L N 1.522 122.714 121.223 -0.051 0.000 2.042 611 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 611 L C 2.235 179.159 176.870 0.089 0.000 1.076 611 L CA 1.815 56.633 54.840 -0.037 0.000 0.749 611 L CB -0.664 41.324 42.059 -0.119 0.000 0.893 611 L HN 0.260 nan 8.230 nan 0.000 0.432 612 E N -0.714 119.551 120.200 0.108 0.000 2.106 612 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 612 E C 1.760 178.435 176.600 0.125 0.000 0.984 612 E CA 1.167 57.639 56.400 0.121 0.000 0.806 612 E CB -0.132 29.635 29.700 0.111 0.000 0.750 612 E HN 0.556 nan 8.360 nan 0.000 0.458 613 D N 0.632 121.104 120.400 0.120 0.000 2.117 613 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 613 D C 1.632 178.071 176.300 0.231 0.000 0.987 613 D CA 0.790 54.877 54.000 0.146 0.000 0.829 613 D CB -0.306 40.559 40.800 0.109 0.000 0.961 613 D HN 0.078 nan 8.370 nan 0.000 0.460 614 N N 0.635 119.489 118.700 0.258 0.000 2.244 614 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 614 N C 1.764 177.599 175.510 0.542 0.000 1.016 614 N CA 0.385 53.697 53.050 0.437 0.000 0.866 614 N CB -0.160 38.630 38.487 0.505 0.000 0.980 614 N HN 0.119 nan 8.380 nan 0.000 0.430 615 R N 1.579 122.299 120.500 0.368 0.000 2.073 615 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 615 R C 0.760 177.251 176.300 0.319 0.000 1.134 615 R CA 1.305 57.595 56.100 0.317 0.000 0.952 615 R CB -0.423 29.965 30.300 0.148 0.000 0.850 615 R HN 0.176 nan 8.270 nan 0.000 0.433 616 D N -0.647 119.910 120.400 0.260 0.000 2.104 616 D HA -0.211 4.428 4.640 -0.000 0.000 0.194 616 D C 1.613 178.086 176.300 0.289 0.000 0.994 616 D CA 1.189 55.338 54.000 0.249 0.000 0.830 616 D CB -0.603 40.311 40.800 0.190 0.000 0.959 616 D HN 0.319 nan 8.370 nan 0.000 0.452 617 W N 0.630 122.016 121.300 0.144 0.000 2.354 617 W HA -0.254 4.406 4.660 -0.000 0.000 0.315 617 W C 2.233 178.763 176.519 0.019 0.000 1.206 617 W CA 1.381 58.753 57.345 0.045 0.000 1.290 617 W CB -0.707 28.732 29.460 -0.034 0.000 1.152 617 W HN -0.040 nan 8.180 nan 0.000 0.489 618 Y N -1.036 119.437 120.300 0.289 0.000 2.181 618 Y HA -0.296 4.254 4.550 -0.000 0.000 0.288 618 Y C 2.384 178.269 175.900 -0.025 0.000 1.146 618 Y CA 2.287 60.440 58.100 0.088 0.000 1.164 618 Y CB -1.479 37.132 38.460 0.251 0.000 0.982 618 Y HN 0.099 nan 8.280 nan 0.000 0.515 619 Y N 0.621 120.990 120.300 0.114 0.000 2.128 619 Y HA -0.292 4.258 4.550 -0.000 0.000 0.284 619 Y C 2.680 178.538 175.900 -0.069 0.000 1.154 619 Y CA 1.691 59.813 58.100 0.036 0.000 1.149 619 Y CB -0.791 37.698 38.460 0.048 0.000 0.976 619 Y HN 0.139 nan 8.280 nan 0.000 0.505 620 S N -0.185 115.379 115.700 -0.226 0.000 2.481 620 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 620 S C 2.013 176.341 174.600 -0.455 0.000 0.996 620 S CA 0.549 58.528 58.200 -0.369 0.000 0.942 620 S CB -0.718 62.342 63.200 -0.233 0.000 0.768 620 S HN 0.481 nan 8.310 nan 0.000 0.520 621 A N 1.136 123.611 122.820 -0.576 0.000 2.123 621 A HA 0.375 4.695 4.320 -0.000 0.000 0.214 621 A C 1.102 178.486 177.584 -0.335 0.000 1.152 621 A CA -0.121 51.538 52.037 -0.631 0.000 0.728 621 A CB -0.546 17.798 19.000 -1.092 0.000 0.814 621 A HN 0.568 nan 8.150 nan 0.000 0.464 622 I N 0.000 120.417 120.570 -0.256 0.000 2.984 622 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 622 I CA 0.000 61.209 61.300 -0.151 0.000 1.566 622 I CB 0.000 37.918 38.000 -0.136 0.000 1.214 622 I HN 0.000 nan 8.210 nan 0.000 0.494