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 2uyy_1_D DATA FIRST_RESID 263 DATA SEQUENCE ITPTDKKIGF LGLGLMGSGI VSNLLKMGHT VTVWNRTAEK CDLFIQEGAR DATA SEQUENCE LGRTPAEVVS TCDITFACVS DPKAAKDLVL GPSGVLQGIR PGKCYVDMST DATA SEQUENCE VDADTVTELA QVIVSRGGRF LEAPVSGNQQ LSNDGMLVIL AAGDRGLYED DATA SEQUENCE CSSCFQAMGK TSFFLGEVGN AAKMMLIVNM VQGSFMATIA EGLTLAQVTG DATA SEQUENCE QSQQTLLDIL NQGQLASIFL DQKCQNILQG NFKPDFYLKY IQKDLRLAIA DATA SEQUENCE LGDAVNHPTP MAAAANEVYK RAKALDQSDN DMSAVYRAYI H 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 263 I HA 0.000 nan 4.170 nan 0.000 0.288 263 I C 0.000 176.102 176.117 -0.025 0.000 1.063 263 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 263 I CB 0.000 38.001 38.000 0.002 0.000 1.214 264 T N 7.255 121.787 114.554 -0.035 0.000 2.832 264 T HA 0.585 4.935 4.350 0.001 0.000 0.296 264 T C -2.324 172.322 174.700 -0.091 0.000 0.968 264 T CA -1.090 60.974 62.100 -0.059 0.000 1.107 264 T CB 0.743 69.583 68.868 -0.046 0.000 0.916 264 T HN 0.504 nan 8.240 nan 0.000 0.517 265 P HA 0.187 nan 4.420 nan 0.000 0.275 265 P C 0.121 177.306 177.300 -0.192 0.000 1.228 265 P CA -0.349 62.548 63.100 -0.339 0.000 0.786 265 P CB 0.459 31.751 31.700 -0.681 0.000 0.927 266 T N 0.978 115.478 114.554 -0.091 0.000 2.937 266 T HA -0.008 4.343 4.350 0.001 0.000 0.316 266 T C 0.765 175.459 174.700 -0.011 0.000 1.079 266 T CA 0.102 62.200 62.100 -0.004 0.000 1.131 266 T CB -0.215 68.695 68.868 0.069 0.000 1.000 266 T HN 0.280 nan 8.240 nan 0.000 0.549 267 D N 2.281 122.677 120.400 -0.006 0.000 2.219 267 D HA 0.015 4.656 4.640 0.001 0.000 0.205 267 D C 0.692 177.005 176.300 0.022 0.000 0.970 267 D CA 1.001 55.001 54.000 -0.000 0.000 0.851 267 D CB -0.068 40.731 40.800 -0.003 0.000 0.943 267 D HN 0.538 nan 8.370 nan 0.000 0.488 268 K N 1.133 121.554 120.400 0.035 0.000 2.436 268 K HA 0.093 4.414 4.320 0.001 0.000 0.275 268 K C 0.093 176.733 176.600 0.067 0.000 0.999 268 K CA 0.097 56.408 56.287 0.041 0.000 0.980 268 K CB 0.598 33.119 32.500 0.034 0.000 0.919 268 K HN -0.031 nan 8.250 nan 0.000 0.484 269 K N 2.942 123.374 120.400 0.055 0.000 2.383 269 K HA 0.129 4.449 4.320 0.001 0.000 0.286 269 K C -0.162 176.490 176.600 0.086 0.000 1.051 269 K CA -0.080 56.248 56.287 0.069 0.000 0.974 269 K CB 0.397 32.927 32.500 0.051 0.000 0.968 269 K HN 0.287 nan 8.250 nan 0.000 0.475 270 I N 2.584 123.229 120.570 0.125 0.000 2.359 270 I HA 0.288 4.459 4.170 0.001 0.000 0.294 270 I C 0.831 177.053 176.117 0.175 0.000 0.987 270 I CA -0.372 61.029 61.300 0.167 0.000 1.225 270 I CB 1.282 39.409 38.000 0.210 0.000 1.366 270 I HN 0.641 nan 8.210 nan 0.000 0.466 271 G N 5.010 113.920 108.800 0.183 0.000 2.417 271 G HA2 0.641 4.602 3.960 0.001 0.000 0.334 271 G HA3 0.641 4.602 3.960 0.001 0.000 0.334 271 G C -1.740 173.329 174.900 0.281 0.000 1.150 271 G CA -0.280 44.933 45.100 0.188 0.000 0.923 271 G HN 0.341 nan 8.290 nan 0.000 0.485 272 F N 1.220 121.253 119.950 0.138 0.000 2.585 272 F HA 0.543 5.071 4.527 0.001 0.000 0.319 272 F C -0.827 175.071 175.800 0.163 0.000 1.165 272 F CA -0.932 57.148 58.000 0.134 0.000 0.949 272 F CB 1.821 40.837 39.000 0.026 0.000 1.218 272 F HN 0.261 nan 8.300 nan 0.000 0.453 273 L N 5.441 126.701 121.223 0.062 0.000 2.305 273 L HA 0.800 5.140 4.340 0.001 0.000 0.284 273 L C 0.058 177.107 176.870 0.297 0.000 1.013 273 L CA -0.993 54.043 54.840 0.326 0.000 0.819 273 L CB 1.512 43.724 42.059 0.256 0.000 1.227 273 L HN 0.891 nan 8.230 nan 0.000 0.417 274 G N 3.822 112.843 108.800 0.370 0.000 3.035 274 G HA2 -0.135 3.826 3.960 0.001 0.000 0.674 274 G HA3 -0.135 3.826 3.960 0.001 0.000 0.674 274 G C -0.753 174.311 174.900 0.274 0.000 1.159 274 G CA -0.912 44.344 45.100 0.261 0.000 1.098 274 G HN 0.547 nan 8.290 nan 0.000 0.473 275 L N 2.798 124.088 121.223 0.112 0.000 2.923 275 L HA 0.458 4.799 4.340 0.001 0.000 0.231 275 L C 1.571 178.496 176.870 0.092 0.000 1.300 275 L CA 0.050 54.904 54.840 0.023 0.000 1.184 275 L CB 0.021 42.023 42.059 -0.094 0.000 1.511 275 L HN 0.663 nan 8.230 nan 0.000 0.448 276 G N -0.395 108.491 108.800 0.144 0.000 2.582 276 G HA2 0.198 4.158 3.960 0.001 0.000 0.232 276 G HA3 0.198 4.158 3.960 0.001 0.000 0.232 276 G C 0.760 175.766 174.900 0.176 0.000 1.458 276 G CA -0.520 44.689 45.100 0.181 0.000 1.062 276 G HN 0.126 nan 8.290 nan 0.000 0.566 277 L N -0.682 120.670 121.223 0.216 0.000 2.012 277 L HA -0.049 4.291 4.340 0.001 0.000 0.210 277 L C 2.886 179.840 176.870 0.139 0.000 1.073 277 L CA 1.776 56.704 54.840 0.146 0.000 0.748 277 L CB -0.306 41.809 42.059 0.093 0.000 0.891 277 L HN 0.309 nan 8.230 nan 0.000 0.431 278 M N -1.749 117.959 119.600 0.181 0.000 2.216 278 M HA 0.078 4.558 4.480 0.001 0.000 0.264 278 M C 2.296 178.656 176.300 0.100 0.000 1.080 278 M CA 1.407 56.801 55.300 0.157 0.000 1.153 278 M CB -1.933 30.789 32.600 0.203 0.000 1.356 278 M HN 0.308 nan 8.290 nan 0.000 0.432 279 G N -0.504 108.373 108.800 0.129 0.000 2.422 279 G HA2 -0.204 3.756 3.960 0.001 0.000 0.218 279 G HA3 -0.204 3.756 3.960 0.001 0.000 0.218 279 G C 1.801 176.538 174.900 -0.273 0.000 1.146 279 G CA 1.375 46.490 45.100 0.025 0.000 0.769 279 G HN 0.478 nan 8.290 nan 0.000 0.547 280 S N 0.355 116.010 115.700 -0.074 0.000 2.370 280 S HA -0.041 4.429 4.470 0.001 0.000 0.226 280 S C 2.501 177.136 174.600 0.057 0.000 1.033 280 S CA 1.981 60.200 58.200 0.032 0.000 1.011 280 S CB -0.669 62.659 63.200 0.214 0.000 0.852 280 S HN 0.469 nan 8.310 nan 0.000 0.457 281 G N 1.017 109.827 108.800 0.018 0.000 2.408 281 G HA2 -0.067 3.893 3.960 0.001 0.000 0.217 281 G HA3 -0.067 3.893 3.960 0.001 0.000 0.217 281 G C 1.394 176.254 174.900 -0.066 0.000 1.150 281 G CA 0.777 45.883 45.100 0.009 0.000 0.776 281 G HN 0.560 nan 8.290 nan 0.000 0.542 282 I N 0.449 120.924 120.570 -0.158 0.000 2.163 282 I HA -0.184 3.987 4.170 0.001 0.000 0.243 282 I C 2.787 178.695 176.117 -0.348 0.000 1.085 282 I CA 0.672 61.826 61.300 -0.243 0.000 1.347 282 I CB -0.306 37.516 38.000 -0.297 0.000 1.044 282 I HN 0.022 nan 8.210 nan 0.000 0.408 283 V N 0.089 119.680 119.914 -0.539 0.000 2.343 283 V HA -0.279 3.841 4.120 0.001 0.000 0.247 283 V C 2.529 178.553 176.094 -0.116 0.000 1.051 283 V CA 2.195 64.207 62.300 -0.479 0.000 1.036 283 V CB -0.634 30.730 31.823 -0.766 0.000 0.654 283 V HN 0.388 nan 8.190 nan 0.000 0.451 284 S N 0.430 116.158 115.700 0.048 0.000 2.370 284 S HA -0.212 4.258 4.470 0.001 0.000 0.226 284 S C 1.880 176.499 174.600 0.032 0.000 1.033 284 S CA 1.617 59.885 58.200 0.113 0.000 1.011 284 S CB -0.466 62.804 63.200 0.118 0.000 0.852 284 S HN 0.621 nan 8.310 nan 0.000 0.457 285 N N 1.295 119.987 118.700 -0.013 0.000 2.270 285 N HA 0.070 4.810 4.740 0.001 0.000 0.181 285 N C 1.704 177.213 175.510 -0.001 0.000 1.016 285 N CA 0.658 53.703 53.050 -0.008 0.000 0.870 285 N CB -0.358 38.117 38.487 -0.021 0.000 0.979 285 N HN 0.344 nan 8.380 nan 0.000 0.431 286 L N 0.879 122.063 121.223 -0.064 0.000 2.042 286 L HA -0.149 4.192 4.340 0.001 0.000 0.210 286 L C 2.288 179.234 176.870 0.127 0.000 1.076 286 L CA 0.985 55.789 54.840 -0.061 0.000 0.749 286 L CB -0.445 41.481 42.059 -0.222 0.000 0.893 286 L HN 0.125 nan 8.230 nan 0.000 0.432 287 L N -0.583 120.684 121.223 0.073 0.000 2.056 287 L HA -0.205 4.136 4.340 0.001 0.000 0.207 287 L C 2.654 179.570 176.870 0.078 0.000 1.078 287 L CA 1.244 56.140 54.840 0.092 0.000 0.749 287 L CB -0.468 41.645 42.059 0.089 0.000 0.901 287 L HN 0.173 nan 8.230 nan 0.000 0.433 288 K N -0.381 120.055 120.400 0.061 0.000 2.074 288 K HA -0.180 4.140 4.320 0.001 0.000 0.209 288 K C 1.693 178.321 176.600 0.046 0.000 1.048 288 K CA 1.343 57.656 56.287 0.043 0.000 0.926 288 K CB -0.074 32.445 32.500 0.032 0.000 0.713 288 K HN 0.190 nan 8.250 nan 0.000 0.444 289 M N -0.563 119.085 119.600 0.081 0.000 2.568 289 M HA 0.110 4.591 4.480 0.001 0.000 0.226 289 M C 0.745 177.041 176.300 -0.006 0.000 1.148 289 M CA 0.499 55.839 55.300 0.067 0.000 1.007 289 M CB 0.127 32.806 32.600 0.131 0.000 1.651 289 M HN 0.415 nan 8.290 nan 0.000 0.488 290 G N 0.513 109.320 108.800 0.012 0.000 2.130 290 G HA2 -0.220 3.741 3.960 0.001 0.000 0.216 290 G HA3 -0.220 3.741 3.960 0.001 0.000 0.216 290 G C -0.273 174.557 174.900 -0.117 0.000 0.999 290 G CA -0.176 44.888 45.100 -0.060 0.000 0.686 290 G HN 0.532 nan 8.290 nan 0.000 0.515 291 H N 0.369 119.444 119.070 0.008 0.000 2.551 291 H HA 0.555 5.111 4.556 0.001 0.000 0.358 291 H C 0.650 175.994 175.328 0.027 0.000 1.151 291 H CA 0.787 56.844 56.048 0.015 0.000 1.374 291 H CB 0.884 30.654 29.762 0.014 0.000 1.473 291 H HN 0.103 nan 8.280 nan 0.000 0.574 292 T N 3.036 117.681 114.554 0.150 0.000 2.729 292 T HA 0.370 4.721 4.350 0.001 0.000 0.296 292 T C -0.429 174.349 174.700 0.130 0.000 0.928 292 T CA -0.541 61.625 62.100 0.111 0.000 1.045 292 T CB -0.100 68.816 68.868 0.080 0.000 0.902 292 T HN 0.198 nan 8.240 nan 0.000 0.500 293 V N 3.849 123.832 119.914 0.116 0.000 2.588 293 V HA 0.486 4.607 4.120 0.001 0.000 0.304 293 V C 0.124 176.287 176.094 0.115 0.000 1.042 293 V CA -0.917 61.455 62.300 0.119 0.000 0.877 293 V CB 2.278 34.158 31.823 0.094 0.000 0.996 293 V HN 0.880 nan 8.190 nan 0.000 0.425 294 T N 4.218 118.851 114.554 0.131 0.000 2.779 294 T HA 0.618 4.968 4.350 0.001 0.000 0.280 294 T C -0.212 174.590 174.700 0.170 0.000 0.987 294 T CA -0.436 61.745 62.100 0.134 0.000 0.966 294 T CB 1.529 70.469 68.868 0.120 0.000 0.933 294 T HN 0.742 nan 8.240 nan 0.000 0.442 295 V N 1.049 121.060 119.914 0.163 0.000 2.769 295 V HA 0.940 5.061 4.120 0.001 0.000 0.312 295 V C -1.149 175.109 176.094 0.274 0.000 1.058 295 V CA -1.151 61.256 62.300 0.178 0.000 0.952 295 V CB 1.862 33.700 31.823 0.025 0.000 1.019 295 V HN 1.002 nan 8.190 nan 0.000 0.445 296 W N 3.261 124.610 121.300 0.081 0.000 3.296 296 W HA 0.751 5.411 4.660 0.001 0.000 0.314 296 W C -1.526 175.041 176.519 0.080 0.000 1.238 296 W CA -0.332 57.058 57.345 0.074 0.000 1.193 296 W CB 1.843 31.344 29.460 0.069 0.000 1.383 296 W HN 0.906 nan 8.180 nan 0.000 0.545 297 N N 2.787 120.872 118.700 -1.025 0.000 2.308 297 N HA 0.300 5.041 4.740 0.001 0.000 0.283 297 N C 0.581 175.175 175.510 -1.526 0.000 1.105 297 N CA -0.631 51.784 53.050 -1.057 0.000 0.840 297 N CB 2.002 40.249 38.487 -0.400 0.000 1.633 297 N HN 0.586 nan 8.380 nan 0.000 0.476 298 R N 0.564 120.343 120.500 -1.203 0.000 2.103 298 R HA -0.027 4.314 4.340 0.001 0.000 0.242 298 R C -0.227 175.876 176.300 -0.329 0.000 1.142 298 R CA 1.387 57.129 56.100 -0.597 0.000 0.960 298 R CB -0.263 29.946 30.300 -0.151 0.000 0.858 298 R HN 0.588 nan 8.270 nan 0.000 0.439 299 T N 0.472 114.871 114.554 -0.257 0.000 2.729 299 T HA 0.308 4.658 4.350 0.001 0.000 0.296 299 T C 0.692 175.289 174.700 -0.171 0.000 0.928 299 T CA 0.038 62.048 62.100 -0.149 0.000 1.045 299 T CB 1.687 70.508 68.868 -0.078 0.000 0.902 299 T HN 0.317 nan 8.240 nan 0.000 0.500 300 A N 3.535 126.278 122.820 -0.128 0.000 1.972 300 A HA -0.082 4.239 4.320 0.001 0.000 0.219 300 A C 2.062 179.620 177.584 -0.043 0.000 1.169 300 A CA 1.271 53.248 52.037 -0.099 0.000 0.635 300 A CB -0.393 18.580 19.000 -0.044 0.000 0.810 300 A HN 0.797 nan 8.150 nan 0.000 0.446 301 E N 0.385 120.569 120.200 -0.025 0.000 2.118 301 E HA -0.164 4.187 4.350 0.001 0.000 0.195 301 E C 1.849 178.463 176.600 0.023 0.000 0.992 301 E CA 1.327 57.728 56.400 0.001 0.000 0.804 301 E CB -0.146 29.554 29.700 -0.001 0.000 0.741 301 E HN 0.521 nan 8.360 nan 0.000 0.458 302 K N -0.081 120.334 120.400 0.025 0.000 2.280 302 K HA -0.094 4.226 4.320 0.001 0.000 0.202 302 K C 1.804 178.526 176.600 0.203 0.000 1.047 302 K CA 0.886 57.227 56.287 0.090 0.000 0.942 302 K CB -0.200 32.345 32.500 0.076 0.000 0.739 302 K HN 0.263 nan 8.250 nan 0.000 0.457 303 C N 1.230 120.618 119.300 0.148 0.000 2.456 303 C HA -0.025 4.435 4.460 0.001 0.000 0.279 303 C C 1.932 177.060 174.990 0.231 0.000 1.427 303 C CA 0.172 59.335 59.018 0.242 0.000 1.778 303 C CB -0.656 27.150 27.740 0.110 0.000 1.842 303 C HN 0.436 nan 8.230 nan 0.000 0.531 304 D N 1.296 121.759 120.400 0.104 0.000 2.123 304 D HA -0.112 4.528 4.640 0.001 0.000 0.196 304 D C 2.073 178.359 176.300 -0.024 0.000 0.992 304 D CA 1.066 55.089 54.000 0.038 0.000 0.833 304 D CB -0.430 40.375 40.800 0.008 0.000 0.954 304 D HN 0.415 nan 8.370 nan 0.000 0.455 305 L N -0.399 120.739 121.223 -0.142 0.000 2.079 305 L HA -0.165 4.176 4.340 0.001 0.000 0.210 305 L C 2.266 178.918 176.870 -0.363 0.000 1.081 305 L CA 0.989 55.628 54.840 -0.335 0.000 0.752 305 L CB -0.377 41.338 42.059 -0.574 0.000 0.896 305 L HN 0.028 nan 8.230 nan 0.000 0.433 306 F N -0.875 119.071 119.950 -0.006 0.000 2.367 306 F HA -0.137 4.391 4.527 0.001 0.000 0.298 306 F C 2.223 178.028 175.800 0.009 0.000 1.094 306 F CA 0.372 58.369 58.000 -0.004 0.000 1.409 306 F CB -0.297 38.699 39.000 -0.007 0.000 1.064 306 F HN -0.055 nan 8.300 nan 0.000 0.528 307 I N 0.008 120.671 120.570 0.156 0.000 2.226 307 I HA -0.270 3.901 4.170 0.001 0.000 0.245 307 I C 2.576 178.724 176.117 0.052 0.000 1.100 307 I CA 1.192 62.551 61.300 0.098 0.000 1.374 307 I CB -1.207 36.839 38.000 0.077 0.000 1.057 307 I HN 0.003 nan 8.210 nan 0.000 0.413 308 Q N -0.314 119.495 119.800 0.014 0.000 2.167 308 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 308 Q C 1.954 177.951 176.000 -0.006 0.000 0.970 308 Q CA 1.360 57.158 55.803 -0.009 0.000 0.855 308 Q CB -0.350 28.363 28.738 -0.041 0.000 0.911 308 Q HN 0.654 nan 8.270 nan 0.000 0.438 309 E N -1.661 118.537 120.200 -0.003 0.000 2.489 309 E HA 0.215 4.566 4.350 0.001 0.000 0.193 309 E C 0.935 177.567 176.600 0.053 0.000 1.057 309 E CA 0.366 56.775 56.400 0.016 0.000 0.866 309 E CB 0.477 30.184 29.700 0.011 0.000 0.916 309 E HN 0.550 nan 8.360 nan 0.000 0.500 310 G N 0.478 109.315 108.800 0.062 0.000 2.168 310 G HA2 -0.211 3.749 3.960 0.001 0.000 0.197 310 G HA3 -0.211 3.749 3.960 0.001 0.000 0.197 310 G C 0.248 175.198 174.900 0.083 0.000 0.997 310 G CA -0.184 44.955 45.100 0.064 0.000 0.658 310 G HN 0.405 nan 8.290 nan 0.000 0.513 311 A N 0.135 123.023 122.820 0.113 0.000 2.322 311 A HA 0.815 5.135 4.320 0.001 0.000 0.269 311 A C 0.674 178.321 177.584 0.105 0.000 1.094 311 A CA -0.186 51.923 52.037 0.119 0.000 0.807 311 A CB 0.489 19.581 19.000 0.155 0.000 1.047 311 A HN 0.441 nan 8.150 nan 0.000 0.487 312 R N -0.017 120.543 120.500 0.099 0.000 2.459 312 R HA 0.381 4.721 4.340 0.001 0.000 0.281 312 R C -0.913 175.452 176.300 0.110 0.000 1.050 312 R CA -0.698 55.458 56.100 0.093 0.000 1.055 312 R CB 1.025 31.374 30.300 0.082 0.000 1.045 312 R HN 0.569 nan 8.270 nan 0.000 0.495 313 L N 1.964 123.251 121.223 0.106 0.000 2.260 313 L HA 0.388 4.729 4.340 0.001 0.000 0.289 313 L C -0.061 176.892 176.870 0.139 0.000 1.057 313 L CA 0.245 55.159 54.840 0.123 0.000 0.811 313 L CB 1.239 43.360 42.059 0.104 0.000 1.184 313 L HN 0.686 nan 8.230 nan 0.000 0.429 314 G N 4.175 113.089 108.800 0.189 0.000 2.400 314 G HA2 0.394 4.355 3.960 0.001 0.000 0.301 314 G HA3 0.394 4.355 3.960 0.001 0.000 0.301 314 G C 0.375 175.447 174.900 0.287 0.000 1.154 314 G CA -0.568 44.653 45.100 0.202 0.000 0.852 314 G HN 0.786 nan 8.290 nan 0.000 0.511 315 R N -0.501 120.121 120.500 0.204 0.000 2.112 315 R HA 0.164 4.505 4.340 0.001 0.000 0.216 315 R C 1.098 177.549 176.300 0.253 0.000 1.080 315 R CA 1.289 57.521 56.100 0.220 0.000 0.996 315 R CB 0.183 30.553 30.300 0.116 0.000 0.902 315 R HN 0.658 nan 8.270 nan 0.000 0.449 316 T N -3.875 110.686 114.554 0.012 0.000 2.883 316 T HA 0.311 4.661 4.350 0.001 0.000 0.301 316 T C -2.542 171.794 174.700 -0.607 0.000 1.158 316 T CA -2.080 59.839 62.100 -0.303 0.000 1.007 316 T CB 2.486 71.258 68.868 -0.160 0.000 1.186 316 T HN -0.311 nan 8.240 nan 0.000 0.499 317 P HA -0.018 nan 4.420 nan 0.000 0.215 317 P C 1.733 178.823 177.300 -0.350 0.000 1.153 317 P CA 1.748 64.423 63.100 -0.709 0.000 0.853 317 P CB -0.270 30.965 31.700 -0.774 0.000 0.788 318 A N -0.113 122.534 122.820 -0.288 0.000 1.883 318 A HA -0.272 4.049 4.320 0.001 0.000 0.217 318 A C 2.308 179.815 177.584 -0.128 0.000 1.186 318 A CA 1.967 53.897 52.037 -0.178 0.000 0.624 318 A CB -1.384 17.532 19.000 -0.139 0.000 0.822 318 A HN 0.186 nan 8.150 nan 0.000 0.444 319 E N -0.638 119.491 120.200 -0.119 0.000 2.152 319 E HA -0.067 4.284 4.350 0.001 0.000 0.192 319 E C 1.897 178.471 176.600 -0.043 0.000 0.983 319 E CA 0.905 57.268 56.400 -0.062 0.000 0.818 319 E CB -0.035 29.645 29.700 -0.034 0.000 0.758 319 E HN 0.360 nan 8.360 nan 0.000 0.467 320 V N 0.241 120.118 119.914 -0.062 0.000 2.295 320 V HA -0.234 3.886 4.120 0.001 0.000 0.246 320 V C 2.293 178.379 176.094 -0.013 0.000 1.049 320 V CA 1.283 63.577 62.300 -0.010 0.000 1.024 320 V CB -0.251 31.580 31.823 0.013 0.000 0.648 320 V HN 0.185 nan 8.190 nan 0.000 0.447 321 V N -0.292 119.594 119.914 -0.048 0.000 2.343 321 V HA -0.265 3.855 4.120 0.001 0.000 0.247 321 V C 2.702 178.776 176.094 -0.032 0.000 1.051 321 V CA 2.412 64.689 62.300 -0.039 0.000 1.036 321 V CB -0.605 31.171 31.823 -0.078 0.000 0.654 321 V HN 0.638 nan 8.190 nan 0.000 0.451 322 S N -0.662 115.014 115.700 -0.040 0.000 2.382 322 S HA -0.214 4.257 4.470 0.001 0.000 0.228 322 S C 2.024 176.617 174.600 -0.012 0.000 1.027 322 S CA 2.326 60.509 58.200 -0.028 0.000 0.991 322 S CB -0.335 62.846 63.200 -0.032 0.000 0.823 322 S HN 0.684 nan 8.310 nan 0.000 0.469 323 T N 0.823 115.375 114.554 -0.003 0.000 2.904 323 T HA 0.120 4.470 4.350 0.001 0.000 0.267 323 T C 0.849 175.560 174.700 0.017 0.000 1.059 323 T CA 0.766 62.872 62.100 0.011 0.000 1.137 323 T CB -0.258 68.624 68.868 0.024 0.000 0.879 323 T HN 0.433 nan 8.240 nan 0.000 0.467 324 C N 1.456 120.765 119.300 0.016 0.000 2.401 324 C HA 0.406 4.867 4.460 0.001 0.000 0.356 324 C C 1.454 176.448 174.990 0.006 0.000 1.192 324 C CA -0.991 58.041 59.018 0.023 0.000 2.028 324 C CB 1.612 29.376 27.740 0.040 0.000 2.344 324 C HN 0.439 nan 8.230 nan 0.000 0.525 325 D N 0.236 120.640 120.400 0.006 0.000 2.197 325 D HA 0.169 4.809 4.640 0.001 0.000 0.212 325 D C 0.076 176.350 176.300 -0.043 0.000 0.963 325 D CA 1.356 55.348 54.000 -0.012 0.000 0.864 325 D CB 0.274 41.071 40.800 -0.005 0.000 1.009 325 D HN 0.464 nan 8.370 nan 0.000 0.479 326 I N 0.798 121.332 120.570 -0.059 0.000 2.466 326 I HA 0.192 4.363 4.170 0.001 0.000 0.289 326 I C -0.684 175.329 176.117 -0.173 0.000 1.026 326 I CA -0.286 60.909 61.300 -0.174 0.000 1.078 326 I CB 2.395 40.250 38.000 -0.240 0.000 1.249 326 I HN -0.356 nan 8.210 nan 0.000 0.429 327 T N 5.926 120.343 114.554 -0.230 0.000 2.786 327 T HA 0.552 4.902 4.350 0.001 0.000 0.283 327 T C -0.533 173.924 174.700 -0.405 0.000 0.992 327 T CA -0.353 61.664 62.100 -0.138 0.000 0.954 327 T CB 0.631 69.522 68.868 0.039 0.000 0.934 327 T HN 0.103 nan 8.240 nan 0.000 0.440 328 F N 1.891 121.647 119.950 -0.324 0.000 2.399 328 F HA 0.692 5.220 4.527 0.001 0.000 0.334 328 F C 0.646 175.948 175.800 -0.830 0.000 1.097 328 F CA -0.822 56.819 58.000 -0.598 0.000 1.076 328 F CB 1.165 39.831 39.000 -0.556 0.000 1.162 328 F HN 0.585 nan 8.300 nan 0.000 0.495 329 A N 1.633 124.103 122.820 -0.583 0.000 2.371 329 A HA 0.649 4.970 4.320 0.001 0.000 0.311 329 A C -1.480 175.941 177.584 -0.272 0.000 1.068 329 A CA -0.597 51.202 52.037 -0.398 0.000 0.744 329 A CB 1.430 20.356 19.000 -0.123 0.000 1.239 329 A HN 0.889 nan 8.150 nan 0.000 0.435 330 C N 3.944 123.173 119.300 -0.118 0.000 2.978 330 C HA 0.643 5.104 4.460 0.001 0.000 0.274 330 C C -0.230 174.825 174.990 0.109 0.000 1.087 330 C CA -0.049 59.002 59.018 0.055 0.000 1.453 330 C CB -1.150 26.727 27.740 0.228 0.000 1.838 330 C HN 1.175 nan 8.230 nan 0.000 0.470 331 V N 3.342 123.298 119.914 0.071 0.000 3.204 331 V HA 0.782 4.903 4.120 0.001 0.000 0.316 331 V C 1.000 177.079 176.094 -0.024 0.000 1.160 331 V CA 0.243 62.585 62.300 0.070 0.000 1.044 331 V CB 1.319 33.205 31.823 0.105 0.000 1.136 331 V HN 0.655 nan 8.190 nan 0.000 0.455 332 S N -0.009 115.666 115.700 -0.042 0.000 2.336 332 S HA 0.046 4.517 4.470 0.001 0.000 0.216 332 S C 0.346 174.820 174.600 -0.211 0.000 1.032 332 S CA 0.905 58.967 58.200 -0.230 0.000 0.973 332 S CB -0.472 62.728 63.200 -0.000 0.000 0.888 332 S HN 0.874 nan 8.310 nan 0.000 0.455 333 D N 1.262 121.626 120.400 -0.060 0.000 2.392 333 D HA 0.457 5.097 4.640 0.001 0.000 0.246 333 D C -2.013 174.287 176.300 -0.000 0.000 1.013 333 D CA -2.301 51.683 54.000 -0.026 0.000 0.993 333 D CB 0.855 41.664 40.800 0.014 0.000 1.219 333 D HN -0.112 nan 8.370 nan 0.000 0.538 334 P HA -0.160 nan 4.420 nan 0.000 0.215 334 P C 1.219 178.536 177.300 0.029 0.000 1.157 334 P CA 1.711 64.825 63.100 0.023 0.000 0.868 334 P CB 0.402 32.113 31.700 0.018 0.000 0.788 335 K N -0.019 120.396 120.400 0.026 0.000 2.044 335 K HA -0.190 4.131 4.320 0.001 0.000 0.210 335 K C 1.975 178.599 176.600 0.040 0.000 1.049 335 K CA 1.921 58.226 56.287 0.029 0.000 0.927 335 K CB -0.785 31.731 32.500 0.027 0.000 0.713 335 K HN -0.017 nan 8.250 nan 0.000 0.443 336 A N 0.767 123.614 122.820 0.046 0.000 1.898 336 A HA 0.002 4.322 4.320 0.001 0.000 0.216 336 A C 2.358 179.989 177.584 0.079 0.000 1.181 336 A CA 1.617 53.694 52.037 0.066 0.000 0.620 336 A CB -0.841 18.201 19.000 0.069 0.000 0.819 336 A HN 0.512 nan 8.150 nan 0.000 0.442 337 A N -0.098 122.766 122.820 0.073 0.000 1.877 337 A HA -0.174 4.146 4.320 0.001 0.000 0.216 337 A C 2.132 179.769 177.584 0.089 0.000 1.186 337 A CA 1.899 53.996 52.037 0.100 0.000 0.620 337 A CB -0.446 18.615 19.000 0.101 0.000 0.822 337 A HN 0.518 nan 8.150 nan 0.000 0.443 338 K N -0.835 119.600 120.400 0.059 0.000 2.057 338 K HA -0.177 4.144 4.320 0.001 0.000 0.207 338 K C 1.875 178.489 176.600 0.024 0.000 1.049 338 K CA 1.505 57.813 56.287 0.035 0.000 0.931 338 K CB -0.210 32.303 32.500 0.021 0.000 0.714 338 K HN 0.503 nan 8.250 nan 0.000 0.440 339 D N 0.846 121.267 120.400 0.034 0.000 2.117 339 D HA -0.162 4.479 4.640 0.001 0.000 0.197 339 D C 1.761 178.077 176.300 0.026 0.000 0.987 339 D CA 0.635 54.653 54.000 0.031 0.000 0.829 339 D CB -0.005 40.824 40.800 0.048 0.000 0.961 339 D HN -0.007 nan 8.370 nan 0.000 0.460 340 L N -0.182 121.071 121.223 0.051 0.000 2.127 340 L HA -0.100 4.241 4.340 0.001 0.000 0.211 340 L C 2.083 178.923 176.870 -0.050 0.000 1.089 340 L CA 1.400 56.259 54.840 0.033 0.000 0.757 340 L CB -0.344 41.779 42.059 0.106 0.000 0.899 340 L HN 0.018 nan 8.230 nan 0.000 0.434 341 V N -1.025 118.862 119.914 -0.046 0.000 2.500 341 V HA -0.120 4.001 4.120 0.001 0.000 0.243 341 V C 2.160 178.189 176.094 -0.108 0.000 1.039 341 V CA 1.480 63.704 62.300 -0.126 0.000 1.053 341 V CB -0.156 31.599 31.823 -0.114 0.000 0.695 341 V HN 0.381 nan 8.190 nan 0.000 0.463 342 L N -0.272 120.914 121.223 -0.062 0.000 2.554 342 L HA 0.334 4.675 4.340 0.001 0.000 0.225 342 L C 1.538 178.381 176.870 -0.043 0.000 1.104 342 L CA 0.312 55.120 54.840 -0.053 0.000 0.866 342 L CB -0.516 41.523 42.059 -0.034 0.000 1.047 342 L HN 0.407 nan 8.230 nan 0.000 0.468 343 G N 0.548 109.326 108.800 -0.037 0.000 2.611 343 G HA2 0.299 4.260 3.960 0.001 0.000 0.273 343 G HA3 0.299 4.260 3.960 0.001 0.000 0.273 343 G C -2.495 172.383 174.900 -0.037 0.000 1.305 343 G CA -0.791 44.295 45.100 -0.023 0.000 1.010 343 G HN -0.078 nan 8.290 nan 0.000 0.509 344 P HA 0.214 nan 4.420 nan 0.000 0.271 344 P C 0.173 177.446 177.300 -0.045 0.000 1.216 344 P CA 0.088 63.172 63.100 -0.026 0.000 0.771 344 P CB 1.126 32.823 31.700 -0.006 0.000 0.864 345 S N -0.134 115.529 115.700 -0.062 0.000 3.473 345 S HA -0.162 4.309 4.470 0.001 0.000 0.339 345 S C 0.999 175.500 174.600 -0.165 0.000 1.148 345 S CA 0.989 59.131 58.200 -0.098 0.000 0.969 345 S CB -2.002 61.150 63.200 -0.079 0.000 0.936 345 S HN 0.924 nan 8.310 nan 0.000 0.530 346 G N 0.128 108.839 108.800 -0.147 0.000 2.621 346 G HA2 0.449 4.409 3.960 0.001 0.000 0.271 346 G HA3 0.449 4.409 3.960 0.001 0.000 0.271 346 G C 0.989 175.761 174.900 -0.213 0.000 1.236 346 G CA -0.172 44.816 45.100 -0.187 0.000 0.958 346 G HN 0.326 nan 8.290 nan 0.000 0.512 347 V N 0.006 119.768 119.914 -0.253 0.000 2.332 347 V HA -0.169 3.951 4.120 0.001 0.000 0.248 347 V C 2.820 178.758 176.094 -0.259 0.000 1.055 347 V CA 1.798 63.912 62.300 -0.310 0.000 1.038 347 V CB -0.680 30.822 31.823 -0.535 0.000 0.651 347 V HN 0.497 nan 8.190 nan 0.000 0.450 348 L N -0.085 121.007 121.223 -0.217 0.000 2.083 348 L HA -0.210 4.131 4.340 0.001 0.000 0.209 348 L C 2.437 179.235 176.870 -0.121 0.000 1.083 348 L CA 1.896 56.640 54.840 -0.160 0.000 0.752 348 L CB -0.691 41.294 42.059 -0.124 0.000 0.899 348 L HN 0.352 nan 8.230 nan 0.000 0.433 349 Q N -1.157 118.574 119.800 -0.115 0.000 2.364 349 Q HA -0.090 4.251 4.340 0.001 0.000 0.209 349 Q C 1.729 177.676 176.000 -0.088 0.000 0.977 349 Q CA 0.966 56.715 55.803 -0.090 0.000 0.885 349 Q CB -0.236 28.451 28.738 -0.084 0.000 0.941 349 Q HN 0.683 nan 8.270 nan 0.000 0.464 350 G N -0.480 108.255 108.800 -0.107 0.000 3.020 350 G HA2 0.098 4.059 3.960 0.001 0.000 0.217 350 G HA3 0.098 4.059 3.960 0.001 0.000 0.217 350 G C 0.546 175.400 174.900 -0.077 0.000 1.144 350 G CA -0.317 44.729 45.100 -0.091 0.000 0.760 350 G HN 0.056 nan 8.290 nan 0.000 0.548 351 I N 1.798 122.316 120.570 -0.087 0.000 2.588 351 I HA 0.340 4.511 4.170 0.001 0.000 0.283 351 I C 0.543 176.633 176.117 -0.046 0.000 1.119 351 I CA -0.034 61.226 61.300 -0.068 0.000 1.419 351 I CB 0.631 38.587 38.000 -0.074 0.000 1.394 351 I HN 0.370 nan 8.210 nan 0.000 0.562 352 R N 5.196 125.677 120.500 -0.032 0.000 2.764 352 R HA 0.605 4.946 4.340 0.001 0.000 0.270 352 R C -3.053 173.238 176.300 -0.015 0.000 1.014 352 R CA -1.992 54.094 56.100 -0.023 0.000 0.904 352 R CB 0.431 30.718 30.300 -0.022 0.000 1.236 352 R HN 0.117 nan 8.270 nan 0.000 0.466 353 P HA -0.034 nan 4.420 nan 0.000 0.255 353 P C 0.502 177.799 177.300 -0.004 0.000 1.161 353 P CA 2.230 65.326 63.100 -0.005 0.000 0.768 353 P CB 0.406 32.103 31.700 -0.005 0.000 0.746 354 G N 2.284 111.084 108.800 -0.000 0.000 2.259 354 G HA2 -0.189 3.771 3.960 0.001 0.000 0.217 354 G HA3 -0.189 3.771 3.960 0.001 0.000 0.217 354 G C 0.169 175.067 174.900 -0.004 0.000 1.001 354 G CA -0.460 44.640 45.100 -0.001 0.000 0.627 354 G HN 0.452 nan 8.290 nan 0.000 0.501 355 K N 0.431 120.828 120.400 -0.006 0.000 2.355 355 K HA 0.494 4.815 4.320 0.001 0.000 0.270 355 K C 0.074 176.673 176.600 -0.002 0.000 1.003 355 K CA 0.152 56.433 56.287 -0.011 0.000 0.957 355 K CB 0.955 33.445 32.500 -0.017 0.000 0.939 355 K HN 0.327 nan 8.250 nan 0.000 0.482 356 C N 2.436 121.725 119.300 -0.020 0.000 2.408 356 C HA 0.413 4.873 4.460 0.001 0.000 0.321 356 C C -0.793 174.174 174.990 -0.040 0.000 1.245 356 C CA -0.911 58.085 59.018 -0.038 0.000 1.523 356 C CB 0.043 27.723 27.740 -0.100 0.000 2.178 356 C HN 0.732 nan 8.230 nan 0.000 0.488 357 Y N 2.023 122.188 120.300 -0.223 0.000 2.361 357 Y HA 0.673 5.223 4.550 0.001 0.000 0.337 357 Y C -0.787 174.805 175.900 -0.514 0.000 0.965 357 Y CA -0.752 57.164 58.100 -0.308 0.000 1.091 357 Y CB 1.375 39.739 38.460 -0.160 0.000 1.182 357 Y HN 0.465 nan 8.280 nan 0.000 0.450 358 V N 6.184 125.524 119.914 -0.957 0.000 2.326 358 V HA 0.220 4.341 4.120 0.001 0.000 0.281 358 V C -0.717 174.864 176.094 -0.853 0.000 1.015 358 V CA -0.837 60.959 62.300 -0.840 0.000 0.823 358 V CB 1.198 32.581 31.823 -0.734 0.000 1.009 358 V HN 0.680 nan 8.190 nan 0.000 0.436 359 D N 5.014 124.938 120.400 -0.793 0.000 2.313 359 D HA 0.367 5.008 4.640 0.001 0.000 0.239 359 D C 0.602 176.800 176.300 -0.169 0.000 1.142 359 D CA -0.215 53.509 54.000 -0.459 0.000 0.847 359 D CB 1.588 42.313 40.800 -0.125 0.000 1.082 359 D HN 0.461 nan 8.370 nan 0.000 0.480 360 M N 1.111 120.652 119.600 -0.097 0.000 2.371 360 M HA 0.087 4.567 4.480 0.001 0.000 0.246 360 M C 0.620 176.937 176.300 0.028 0.000 1.103 360 M CA -0.238 55.071 55.300 0.014 0.000 1.010 360 M CB 0.371 33.020 32.600 0.082 0.000 1.457 360 M HN 0.073 nan 8.290 nan 0.000 0.486 361 S N 1.272 116.979 115.700 0.013 0.000 2.572 361 S HA 0.121 4.592 4.470 0.001 0.000 0.279 361 S C 0.482 175.092 174.600 0.017 0.000 1.341 361 S CA -0.059 58.149 58.200 0.013 0.000 1.043 361 S CB 0.692 63.903 63.200 0.019 0.000 0.887 361 S HN 0.217 nan 8.310 nan 0.000 0.516 362 T N 3.058 117.611 114.554 -0.002 0.000 2.747 362 T HA 0.474 4.824 4.350 0.001 0.000 0.301 362 T C 0.227 174.928 174.700 0.002 0.000 0.952 362 T CA -0.503 61.604 62.100 0.012 0.000 0.983 362 T CB -0.314 68.576 68.868 0.037 0.000 0.930 362 T HN 0.537 nan 8.240 nan 0.000 0.494 363 V N 0.680 120.606 119.914 0.019 0.000 3.156 363 V HA 0.744 4.865 4.120 0.001 0.000 0.311 363 V C -0.449 175.656 176.094 0.019 0.000 1.208 363 V CA -1.426 60.886 62.300 0.020 0.000 1.063 363 V CB 1.977 33.822 31.823 0.035 0.000 1.098 363 V HN 0.700 nan 8.190 nan 0.000 0.452 364 D N 0.584 120.993 120.400 0.015 0.000 2.354 364 D HA 0.384 5.024 4.640 0.001 0.000 0.247 364 D C 1.107 177.411 176.300 0.007 0.000 1.138 364 D CA 0.185 54.190 54.000 0.009 0.000 0.958 364 D CB 1.879 42.683 40.800 0.006 0.000 1.144 364 D HN 0.899 nan 8.370 nan 0.000 0.458 365 A N 1.164 123.982 122.820 -0.002 0.000 1.933 365 A HA -0.210 4.110 4.320 0.001 0.000 0.218 365 A C 1.627 179.200 177.584 -0.017 0.000 1.175 365 A CA 1.537 53.568 52.037 -0.009 0.000 0.628 365 A CB -0.455 18.534 19.000 -0.018 0.000 0.814 365 A HN 0.582 nan 8.150 nan 0.000 0.444 366 D N -0.701 119.689 120.400 -0.016 0.000 2.117 366 D HA -0.082 4.559 4.640 0.001 0.000 0.197 366 D C 1.982 178.266 176.300 -0.027 0.000 0.987 366 D CA 1.766 55.753 54.000 -0.023 0.000 0.829 366 D CB -0.616 40.174 40.800 -0.016 0.000 0.961 366 D HN 0.367 nan 8.370 nan 0.000 0.460 367 T N 0.239 114.786 114.554 -0.012 0.000 2.746 367 T HA -0.103 4.248 4.350 0.001 0.000 0.267 367 T C 2.042 176.733 174.700 -0.015 0.000 1.039 367 T CA 0.641 62.738 62.100 -0.006 0.000 1.142 367 T CB -0.322 68.555 68.868 0.016 0.000 0.866 367 T HN -0.036 nan 8.240 nan 0.000 0.444 368 V N 0.963 120.875 119.914 -0.003 0.000 2.515 368 V HA -0.148 3.972 4.120 0.001 0.000 0.250 368 V C 2.547 178.542 176.094 -0.166 0.000 1.058 368 V CA 2.012 64.307 62.300 -0.009 0.000 1.064 368 V CB -0.712 31.162 31.823 0.085 0.000 0.675 368 V HN 0.535 nan 8.190 nan 0.000 0.461 369 T N -0.388 114.095 114.554 -0.118 0.000 2.777 369 T HA -0.189 4.162 4.350 0.001 0.000 0.266 369 T C 1.786 176.385 174.700 -0.169 0.000 1.040 369 T CA 1.786 63.799 62.100 -0.145 0.000 1.141 369 T CB -0.176 68.641 68.868 -0.084 0.000 0.868 369 T HN 0.679 nan 8.240 nan 0.000 0.444 370 E N 0.636 120.763 120.200 -0.122 0.000 2.077 370 E HA -0.106 4.245 4.350 0.001 0.000 0.193 370 E C 2.180 178.696 176.600 -0.141 0.000 0.989 370 E CA 0.902 57.239 56.400 -0.105 0.000 0.800 370 E CB -0.175 29.487 29.700 -0.064 0.000 0.746 370 E HN 0.429 nan 8.360 nan 0.000 0.452 371 L N 0.363 121.487 121.223 -0.165 0.000 2.056 371 L HA -0.130 4.211 4.340 0.001 0.000 0.207 371 L C 2.735 179.376 176.870 -0.382 0.000 1.078 371 L CA 0.960 55.694 54.840 -0.175 0.000 0.749 371 L CB -0.502 41.536 42.059 -0.034 0.000 0.901 371 L HN 0.213 nan 8.230 nan 0.000 0.433 372 A N -0.534 121.824 122.820 -0.769 0.000 1.908 372 A HA -0.268 4.052 4.320 0.001 0.000 0.218 372 A C 2.294 179.670 177.584 -0.348 0.000 1.181 372 A CA 1.784 53.248 52.037 -0.954 0.000 0.627 372 A CB -0.579 17.863 19.000 -0.930 0.000 0.818 372 A HN 0.447 nan 8.150 nan 0.000 0.445 373 Q N 0.507 120.160 119.800 -0.245 0.000 2.079 373 Q HA -0.134 4.207 4.340 0.001 0.000 0.200 373 Q C 2.153 178.094 176.000 -0.098 0.000 0.974 373 Q CA 2.592 58.315 55.803 -0.134 0.000 0.840 373 Q CB -0.548 28.125 28.738 -0.107 0.000 0.898 373 Q HN 0.690 nan 8.270 nan 0.000 0.430 374 V N -1.637 118.215 119.914 -0.103 0.000 2.427 374 V HA -0.157 3.964 4.120 0.001 0.000 0.248 374 V C 2.443 178.499 176.094 -0.063 0.000 1.051 374 V CA 1.377 63.632 62.300 -0.075 0.000 1.048 374 V CB -0.741 31.038 31.823 -0.074 0.000 0.666 374 V HN 0.212 nan 8.190 nan 0.000 0.456 375 I N 0.122 120.655 120.570 -0.062 0.000 2.202 375 I HA -0.143 4.028 4.170 0.001 0.000 0.242 375 I C 2.581 178.701 176.117 0.005 0.000 1.091 375 I CA 1.494 62.785 61.300 -0.016 0.000 1.368 375 I CB -0.209 37.840 38.000 0.082 0.000 1.058 375 I HN 0.178 nan 8.210 nan 0.000 0.410 376 V N 0.742 120.658 119.914 0.002 0.000 2.407 376 V HA -0.276 3.845 4.120 0.001 0.000 0.248 376 V C 2.614 178.704 176.094 -0.007 0.000 1.055 376 V CA 2.160 64.467 62.300 0.011 0.000 1.049 376 V CB -0.715 31.111 31.823 0.004 0.000 0.662 376 V HN 0.626 nan 8.190 nan 0.000 0.455 377 S N 0.409 116.095 115.700 -0.023 0.000 2.442 377 S HA -0.160 4.311 4.470 0.001 0.000 0.236 377 S C 1.688 176.275 174.600 -0.022 0.000 1.007 377 S CA 0.995 59.181 58.200 -0.024 0.000 0.965 377 S CB -0.355 62.826 63.200 -0.033 0.000 0.773 377 S HN 0.641 nan 8.310 nan 0.000 0.504 378 R N 0.441 120.928 120.500 -0.023 0.000 2.552 378 R HA 0.303 4.644 4.340 0.001 0.000 0.314 378 R C 1.256 177.547 176.300 -0.015 0.000 1.041 378 R CA 0.366 56.452 56.100 -0.023 0.000 1.076 378 R CB 0.116 30.395 30.300 -0.035 0.000 1.290 378 R HN 0.583 nan 8.270 nan 0.000 0.563 379 G N 0.337 109.133 108.800 -0.006 0.000 2.176 379 G HA2 -0.254 3.707 3.960 0.001 0.000 0.253 379 G HA3 -0.254 3.707 3.960 0.001 0.000 0.253 379 G C 0.459 175.365 174.900 0.009 0.000 0.979 379 G CA -0.083 45.017 45.100 0.000 0.000 0.641 379 G HN 0.541 nan 8.290 nan 0.000 0.530 380 G N -0.632 108.177 108.800 0.016 0.000 2.562 380 G HA2 0.615 4.576 3.960 0.001 0.000 0.275 380 G HA3 0.615 4.576 3.960 0.001 0.000 0.275 380 G C 0.038 174.979 174.900 0.068 0.000 1.196 380 G CA -0.610 44.511 45.100 0.035 0.000 0.908 380 G HN 0.532 nan 8.290 nan 0.000 0.524 381 R N -0.966 119.584 120.500 0.083 0.000 2.637 381 R HA 0.524 4.864 4.340 0.001 0.000 0.291 381 R C -1.628 174.778 176.300 0.178 0.000 0.963 381 R CA -0.592 55.576 56.100 0.114 0.000 0.901 381 R CB 2.327 32.664 30.300 0.062 0.000 1.160 381 R HN 0.435 nan 8.270 nan 0.000 0.457 382 F N 2.669 122.652 119.950 0.054 0.000 2.547 382 F HA 0.541 5.068 4.527 0.001 0.000 0.316 382 F C -1.669 174.175 175.800 0.074 0.000 1.121 382 F CA -1.096 56.950 58.000 0.076 0.000 0.911 382 F CB 1.482 40.533 39.000 0.084 0.000 1.179 382 F HN 0.336 nan 8.300 nan 0.000 0.443 383 L N 5.813 126.763 121.223 -0.454 0.000 2.410 383 L HA 0.453 4.794 4.340 0.001 0.000 0.270 383 L C -1.207 175.408 176.870 -0.424 0.000 0.983 383 L CA -0.296 54.439 54.840 -0.175 0.000 0.822 383 L CB 2.036 44.096 42.059 0.002 0.000 1.285 383 L HN 0.706 nan 8.230 nan 0.000 0.409 384 E N 4.060 124.240 120.200 -0.034 0.000 2.216 384 E HA 0.699 5.050 4.350 0.001 0.000 0.279 384 E C -0.815 175.810 176.600 0.041 0.000 0.997 384 E CA -0.655 55.748 56.400 0.005 0.000 0.817 384 E CB 1.739 31.556 29.700 0.195 0.000 1.096 384 E HN 0.692 nan 8.360 nan 0.000 0.393 385 A N 4.594 127.436 122.820 0.037 0.000 3.410 385 A HA 0.327 4.648 4.320 0.001 0.000 0.276 385 A C -2.528 175.082 177.584 0.043 0.000 0.995 385 A CA -1.271 50.811 52.037 0.074 0.000 0.934 385 A CB 0.211 19.346 19.000 0.226 0.000 1.191 385 A HN 0.565 nan 8.150 nan 0.000 0.511 386 P HA 0.262 nan 4.420 nan 0.000 0.269 386 P C 0.064 177.369 177.300 0.008 0.000 1.217 386 P CA 0.405 63.519 63.100 0.023 0.000 0.783 386 P CB 1.143 32.851 31.700 0.013 0.000 0.898 387 V N -1.609 118.320 119.914 0.024 0.000 2.680 387 V HA 0.642 4.762 4.120 0.001 0.000 0.309 387 V C -0.153 175.935 176.094 -0.010 0.000 1.052 387 V CA -0.905 61.401 62.300 0.010 0.000 0.908 387 V CB 1.634 33.479 31.823 0.038 0.000 1.001 387 V HN 0.567 nan 8.190 nan 0.000 0.431 388 S N 2.858 118.533 115.700 -0.041 0.000 2.442 388 S HA 0.940 5.410 4.470 0.001 0.000 0.297 388 S C 0.229 174.779 174.600 -0.084 0.000 1.131 388 S CA 0.661 58.805 58.200 -0.094 0.000 1.092 388 S CB 0.516 63.656 63.200 -0.099 0.000 0.998 388 S HN 2.240 nan 8.310 nan 0.000 0.478 389 G N 3.852 112.564 108.800 -0.146 0.000 2.441 389 G HA2 0.288 4.248 3.960 0.001 0.000 0.222 389 G HA3 0.288 4.248 3.960 0.001 0.000 0.222 389 G C -1.616 173.212 174.900 -0.119 0.000 1.254 389 G CA -0.084 44.962 45.100 -0.089 0.000 0.959 389 G HN 1.192 nan 8.290 nan 0.000 0.474 390 N N -1.989 116.715 118.700 0.007 0.000 3.308 390 N HA 0.339 5.080 4.740 0.001 0.000 0.276 390 N C 0.783 176.358 175.510 0.109 0.000 1.533 390 N CA 0.099 53.209 53.050 0.100 0.000 0.878 390 N CB 0.910 39.451 38.487 0.091 0.000 1.566 390 N HN 0.726 nan 8.380 nan 0.000 0.546 391 Q N -1.003 118.866 119.800 0.114 0.000 2.112 391 Q HA -0.295 4.045 4.340 0.001 0.000 0.206 391 Q C 1.343 177.370 176.000 0.045 0.000 0.987 391 Q CA 2.140 57.984 55.803 0.069 0.000 0.858 391 Q CB -0.089 28.665 28.738 0.027 0.000 0.905 391 Q HN 0.618 nan 8.270 nan 0.000 0.420 392 Q N 0.328 120.150 119.800 0.036 0.000 2.046 392 Q HA -0.089 4.251 4.340 0.001 0.000 0.200 392 Q C 2.009 178.024 176.000 0.024 0.000 0.975 392 Q CA 1.637 57.454 55.803 0.023 0.000 0.836 392 Q CB -0.292 28.455 28.738 0.015 0.000 0.896 392 Q HN 0.539 nan 8.270 nan 0.000 0.428 393 L N -0.374 120.867 121.223 0.030 0.000 2.046 393 L HA -0.150 4.191 4.340 0.001 0.000 0.208 393 L C 2.518 179.404 176.870 0.026 0.000 1.077 393 L CA 1.355 56.210 54.840 0.026 0.000 0.747 393 L CB -0.733 41.341 42.059 0.024 0.000 0.896 393 L HN 0.251 nan 8.230 nan 0.000 0.432 394 S N 0.246 115.966 115.700 0.035 0.000 2.370 394 S HA -0.189 4.282 4.470 0.001 0.000 0.226 394 S C 1.854 176.465 174.600 0.019 0.000 1.033 394 S CA 1.658 59.876 58.200 0.031 0.000 1.011 394 S CB -0.227 63.003 63.200 0.050 0.000 0.852 394 S HN 0.443 nan 8.310 nan 0.000 0.457 395 N N 1.760 120.474 118.700 0.023 0.000 2.120 395 N HA -0.069 4.671 4.740 0.001 0.000 0.188 395 N C 1.051 176.568 175.510 0.011 0.000 1.024 395 N CA 1.483 54.543 53.050 0.017 0.000 0.852 395 N CB -0.732 37.764 38.487 0.016 0.000 1.003 395 N HN 0.474 nan 8.380 nan 0.000 0.424 396 D N -0.237 120.170 120.400 0.012 0.000 2.363 396 D HA 0.085 4.725 4.640 0.001 0.000 0.220 396 D C 0.929 177.236 176.300 0.011 0.000 0.994 396 D CA 0.507 54.513 54.000 0.011 0.000 0.890 396 D CB -0.310 40.498 40.800 0.012 0.000 0.906 396 D HN 0.347 nan 8.370 nan 0.000 0.530 397 G N 1.038 109.844 108.800 0.010 0.000 2.221 397 G HA2 -0.273 3.688 3.960 0.001 0.000 0.265 397 G HA3 -0.273 3.688 3.960 0.001 0.000 0.265 397 G C 0.595 175.504 174.900 0.016 0.000 1.041 397 G CA 0.136 45.242 45.100 0.010 0.000 0.807 397 G HN 0.188 nan 8.290 nan 0.000 0.502 398 M N -0.038 119.573 119.600 0.017 0.000 2.685 398 M HA 0.364 4.844 4.480 0.001 0.000 0.355 398 M C 1.044 177.357 176.300 0.021 0.000 1.197 398 M CA -0.122 55.190 55.300 0.019 0.000 0.947 398 M CB -0.087 32.524 32.600 0.019 0.000 1.346 398 M HN 0.226 nan 8.290 nan 0.000 0.516 399 L N 0.478 121.712 121.223 0.019 0.000 2.464 399 L HA 0.246 4.587 4.340 0.001 0.000 0.264 399 L C 0.251 177.132 176.870 0.019 0.000 1.199 399 L CA -0.433 54.416 54.840 0.016 0.000 0.818 399 L CB 0.558 42.627 42.059 0.016 0.000 1.102 399 L HN -0.142 nan 8.230 nan 0.000 0.473 400 V N 3.620 123.547 119.914 0.022 0.000 2.370 400 V HA 0.330 4.450 4.120 0.001 0.000 0.279 400 V C 0.176 176.288 176.094 0.029 0.000 1.029 400 V CA -0.283 62.052 62.300 0.058 0.000 0.870 400 V CB 1.301 33.174 31.823 0.084 0.000 0.984 400 V HN 0.421 nan 8.190 nan 0.000 0.451 401 I N 6.192 126.770 120.570 0.014 0.000 2.336 401 I HA 0.420 4.591 4.170 0.001 0.000 0.292 401 I C -0.443 175.677 176.117 0.006 0.000 0.991 401 I CA -0.330 60.916 61.300 -0.090 0.000 1.227 401 I CB 1.266 39.033 38.000 -0.389 0.000 1.366 401 I HN 0.339 nan 8.210 nan 0.000 0.466 402 L N 6.636 127.847 121.223 -0.020 0.000 2.294 402 L HA 0.754 5.094 4.340 0.001 0.000 0.283 402 L C 0.023 176.880 176.870 -0.022 0.000 1.015 402 L CA -0.436 54.401 54.840 -0.004 0.000 0.831 402 L CB 1.281 43.298 42.059 -0.070 0.000 1.217 402 L HN 0.680 nan 8.230 nan 0.000 0.420 403 A N 3.238 126.056 122.820 -0.004 0.000 2.356 403 A HA 1.003 5.324 4.320 0.001 0.000 0.323 403 A C -0.649 176.838 177.584 -0.161 0.000 1.119 403 A CA -0.401 51.657 52.037 0.036 0.000 0.790 403 A CB 1.922 21.092 19.000 0.283 0.000 1.273 403 A HN 0.788 nan 8.150 nan 0.000 0.452 404 A N -0.014 122.743 122.820 -0.105 0.000 2.589 404 A HA 0.904 5.225 4.320 0.001 0.000 0.296 404 A C 0.200 177.804 177.584 0.032 0.000 1.062 404 A CA 0.401 52.269 52.037 -0.282 0.000 0.686 404 A CB 0.734 19.604 19.000 -0.218 0.000 1.282 404 A HN 2.826 nan 8.150 nan 0.000 0.404 405 G N 0.637 109.486 108.800 0.080 0.000 2.390 405 G HA2 0.105 4.065 3.960 0.001 0.000 0.202 405 G HA3 0.105 4.065 3.960 0.001 0.000 0.202 405 G C -0.677 174.423 174.900 0.333 0.000 1.210 405 G CA 0.113 45.351 45.100 0.229 0.000 1.271 405 G HN 1.165 nan 8.290 nan 0.000 0.543 406 D N 2.258 122.828 120.400 0.284 0.000 2.349 406 D HA 0.154 4.795 4.640 0.001 0.000 0.266 406 D C 2.026 178.452 176.300 0.211 0.000 1.293 406 D CA 0.199 54.328 54.000 0.215 0.000 0.926 406 D CB 0.604 41.500 40.800 0.159 0.000 1.090 406 D HN 0.608 nan 8.370 nan 0.000 0.502 407 R N 3.195 123.772 120.500 0.128 0.000 2.092 407 R HA -0.079 4.262 4.340 0.001 0.000 0.231 407 R C 1.727 178.016 176.300 -0.018 0.000 1.119 407 R CA 1.216 57.249 56.100 -0.111 0.000 0.970 407 R CB -0.798 29.355 30.300 -0.244 0.000 0.864 407 R HN 0.390 nan 8.270 nan 0.000 0.440 408 G N 2.074 110.886 108.800 0.019 0.000 2.418 408 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 408 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 408 G C 1.416 176.327 174.900 0.019 0.000 1.158 408 G CA 0.649 45.756 45.100 0.013 0.000 0.771 408 G HN 0.289 nan 8.290 nan 0.000 0.545 409 L N -0.499 120.751 121.223 0.045 0.000 2.093 409 L HA 0.063 4.403 4.340 0.001 0.000 0.208 409 L C 2.432 179.327 176.870 0.042 0.000 1.085 409 L CA 1.402 56.252 54.840 0.017 0.000 0.755 409 L CB -0.862 41.206 42.059 0.015 0.000 0.904 409 L HN 0.342 nan 8.230 nan 0.000 0.435 410 Y N 0.927 121.236 120.300 0.015 0.000 2.081 410 Y HA -0.302 4.249 4.550 0.001 0.000 0.280 410 Y C 2.395 178.307 175.900 0.021 0.000 1.163 410 Y CA 2.396 60.553 58.100 0.094 0.000 1.135 410 Y CB -0.306 38.179 38.460 0.042 0.000 0.970 410 Y HN 0.390 nan 8.280 nan 0.000 0.498 411 E N -0.309 119.843 120.200 -0.080 0.000 2.110 411 E HA -0.201 4.150 4.350 0.001 0.000 0.193 411 E C 1.746 178.247 176.600 -0.164 0.000 0.988 411 E CA 1.268 57.569 56.400 -0.165 0.000 0.804 411 E CB -0.134 29.531 29.700 -0.059 0.000 0.745 411 E HN 0.513 nan 8.360 nan 0.000 0.458 412 D N -0.175 120.151 120.400 -0.123 0.000 2.219 412 D HA -0.107 4.534 4.640 0.001 0.000 0.205 412 D C 1.313 177.512 176.300 -0.168 0.000 0.970 412 D CA 0.724 54.656 54.000 -0.114 0.000 0.851 412 D CB -0.198 40.552 40.800 -0.083 0.000 0.943 412 D HN 0.229 nan 8.370 nan 0.000 0.488 413 C N 0.341 119.464 119.300 -0.296 0.000 2.576 413 C HA 0.106 4.566 4.460 0.001 0.000 0.267 413 C C 2.696 177.372 174.990 -0.523 0.000 1.364 413 C CA -0.254 58.466 59.018 -0.498 0.000 1.723 413 C CB -1.304 25.842 27.740 -0.991 0.000 1.778 413 C HN 0.291 nan 8.230 nan 0.000 0.572 414 S N 2.359 117.876 115.700 -0.304 0.000 2.380 414 S HA -0.245 4.226 4.470 0.001 0.000 0.229 414 S C 2.286 176.852 174.600 -0.058 0.000 1.050 414 S CA 2.733 60.834 58.200 -0.166 0.000 1.100 414 S CB -0.322 62.807 63.200 -0.119 0.000 0.984 414 S HN 0.819 nan 8.310 nan 0.000 0.434 415 S N -0.038 115.657 115.700 -0.008 0.000 2.383 415 S HA -0.101 4.370 4.470 0.001 0.000 0.227 415 S C 2.154 176.830 174.600 0.126 0.000 1.026 415 S CA 1.296 59.562 58.200 0.109 0.000 0.981 415 S CB -1.292 62.014 63.200 0.176 0.000 0.818 415 S HN 0.701 nan 8.310 nan 0.000 0.472 416 C N 0.918 120.186 119.300 -0.054 0.000 2.432 416 C HA 0.119 4.579 4.460 0.001 0.000 0.277 416 C C 2.433 177.364 174.990 -0.098 0.000 1.249 416 C CA 0.400 59.236 59.018 -0.304 0.000 1.725 416 C CB -1.770 25.731 27.740 -0.398 0.000 2.028 416 C HN 0.558 nan 8.230 nan 0.000 0.477 417 F N 1.164 121.071 119.950 -0.071 0.000 2.186 417 F HA -0.108 4.419 4.527 0.001 0.000 0.299 417 F C 2.603 178.381 175.800 -0.036 0.000 1.090 417 F CA 1.126 59.096 58.000 -0.049 0.000 1.307 417 F CB -1.334 37.648 39.000 -0.030 0.000 1.019 417 F HN 0.396 nan 8.300 nan 0.000 0.489 418 Q N -0.489 119.408 119.800 0.162 0.000 2.167 418 Q HA -0.104 4.237 4.340 0.001 0.000 0.202 418 Q C 2.466 178.509 176.000 0.071 0.000 0.970 418 Q CA 1.242 57.101 55.803 0.093 0.000 0.855 418 Q CB -0.298 28.480 28.738 0.067 0.000 0.911 418 Q HN 0.383 nan 8.270 nan 0.000 0.438 419 A N 1.625 124.486 122.820 0.068 0.000 1.855 419 A HA -0.176 4.144 4.320 0.001 0.000 0.215 419 A C 2.094 179.688 177.584 0.016 0.000 1.191 419 A CA 1.646 53.711 52.037 0.047 0.000 0.613 419 A CB -0.548 18.483 19.000 0.051 0.000 0.829 419 A HN 0.507 nan 8.150 nan 0.000 0.442 420 M N -1.654 117.949 119.600 0.004 0.000 2.506 420 M HA 0.269 4.750 4.480 0.001 0.000 0.260 420 M C 0.854 177.167 176.300 0.021 0.000 1.104 420 M CA 0.998 56.295 55.300 -0.006 0.000 1.112 420 M CB -0.052 32.530 32.600 -0.030 0.000 1.401 420 M HN 0.214 nan 8.290 nan 0.000 0.473 421 G N 0.645 109.470 108.800 0.042 0.000 2.533 421 G HA2 0.358 4.318 3.960 0.001 0.000 0.304 421 G HA3 0.358 4.318 3.960 0.001 0.000 0.304 421 G C -0.250 174.667 174.900 0.029 0.000 1.263 421 G CA -0.640 44.478 45.100 0.032 0.000 0.964 421 G HN 0.210 nan 8.290 nan 0.000 0.479 422 K N -0.930 119.484 120.400 0.023 0.000 2.137 422 K HA 0.140 4.460 4.320 0.001 0.000 0.202 422 K C 0.680 177.286 176.600 0.011 0.000 1.052 422 K CA 1.351 57.650 56.287 0.020 0.000 0.961 422 K CB 0.160 32.675 32.500 0.025 0.000 0.741 422 K HN 0.497 nan 8.250 nan 0.000 0.452 423 T N -1.287 113.272 114.554 0.008 0.000 2.718 423 T HA 0.290 4.641 4.350 0.001 0.000 0.306 423 T C -2.078 172.602 174.700 -0.033 0.000 1.485 423 T CA -0.622 61.460 62.100 -0.031 0.000 0.997 423 T CB 1.591 70.420 68.868 -0.065 0.000 1.504 423 T HN 0.172 nan 8.240 nan 0.000 0.497 424 S N 1.102 116.741 115.700 -0.102 0.000 2.536 424 S HA 0.803 5.274 4.470 0.001 0.000 0.271 424 S C -1.901 172.638 174.600 -0.103 0.000 1.134 424 S CA -0.631 57.552 58.200 -0.028 0.000 0.897 424 S CB 0.875 64.082 63.200 0.011 0.000 1.094 424 S HN 0.505 nan 8.310 nan 0.000 0.473 425 F N 2.790 122.768 119.950 0.047 0.000 2.508 425 F HA 0.643 5.171 4.527 0.001 0.000 0.325 425 F C -0.495 175.304 175.800 -0.001 0.000 1.090 425 F CA -0.886 57.134 58.000 0.034 0.000 0.945 425 F CB 1.754 40.737 39.000 -0.029 0.000 1.156 425 F HN 0.653 nan 8.300 nan 0.000 0.463 426 F N 4.255 124.161 119.950 -0.075 0.000 2.426 426 F HA 0.526 5.054 4.527 0.001 0.000 0.348 426 F C -0.552 175.176 175.800 -0.119 0.000 1.124 426 F CA -0.643 57.168 58.000 -0.315 0.000 1.008 426 F CB 0.928 39.484 39.000 -0.741 0.000 1.139 426 F HN 0.373 nan 8.300 nan 0.000 0.452 427 L N 6.285 127.054 121.223 -0.756 0.000 2.857 427 L HA 0.456 4.797 4.340 0.001 0.000 0.249 427 L C 1.000 177.550 176.870 -0.533 0.000 1.172 427 L CA 0.323 54.895 54.840 -0.447 0.000 0.980 427 L CB -0.329 41.565 42.059 -0.275 0.000 1.299 427 L HN 1.004 nan 8.230 nan 0.000 0.535 428 G N 0.643 108.841 108.800 -1.003 0.000 2.601 428 G HA2 -0.229 3.732 3.960 0.001 0.000 0.224 428 G HA3 -0.229 3.732 3.960 0.001 0.000 0.224 428 G C -0.297 174.402 174.900 -0.335 0.000 1.171 428 G CA -0.449 44.356 45.100 -0.493 0.000 1.009 428 G HN 0.187 nan 8.290 nan 0.000 0.589 429 E N -0.102 120.016 120.200 -0.137 0.000 2.390 429 E HA 0.408 4.759 4.350 0.001 0.000 0.261 429 E C 0.788 177.352 176.600 -0.060 0.000 1.076 429 E CA -0.196 56.173 56.400 -0.053 0.000 0.905 429 E CB 0.889 30.573 29.700 -0.027 0.000 0.984 429 E HN 0.494 nan 8.360 nan 0.000 0.427 430 V N 3.231 123.146 119.914 0.002 0.000 2.644 430 V HA 0.080 4.201 4.120 0.001 0.000 0.305 430 V C 1.370 177.457 176.094 -0.011 0.000 1.053 430 V CA 1.833 64.150 62.300 0.029 0.000 1.186 430 V CB 0.329 32.177 31.823 0.040 0.000 0.895 430 V HN 1.080 nan 8.190 nan 0.000 0.490 431 G N 3.880 112.677 108.800 -0.005 0.000 2.436 431 G HA2 -0.243 3.717 3.960 0.001 0.000 0.204 431 G HA3 -0.243 3.717 3.960 0.001 0.000 0.204 431 G C 0.839 175.714 174.900 -0.041 0.000 1.026 431 G CA 0.267 45.354 45.100 -0.022 0.000 0.658 431 G HN 0.555 nan 8.290 nan 0.000 0.499 432 N N 1.487 120.145 118.700 -0.069 0.000 2.188 432 N HA 0.038 4.778 4.740 0.001 0.000 0.184 432 N C 2.508 177.959 175.510 -0.100 0.000 1.018 432 N CA 1.799 54.791 53.050 -0.095 0.000 0.858 432 N CB -0.418 37.988 38.487 -0.134 0.000 0.989 432 N HN 0.710 nan 8.380 nan 0.000 0.426 433 A N 1.188 123.951 122.820 -0.096 0.000 1.898 433 A HA 0.066 4.386 4.320 0.001 0.000 0.216 433 A C 2.407 179.960 177.584 -0.052 0.000 1.181 433 A CA 1.713 53.701 52.037 -0.083 0.000 0.620 433 A CB -0.710 18.252 19.000 -0.063 0.000 0.819 433 A HN 0.301 nan 8.150 nan 0.000 0.442 434 A N 0.043 122.848 122.820 -0.025 0.000 1.883 434 A HA -0.202 4.119 4.320 0.001 0.000 0.217 434 A C 2.120 179.687 177.584 -0.028 0.000 1.186 434 A CA 1.962 53.991 52.037 -0.013 0.000 0.624 434 A CB -0.491 18.512 19.000 0.005 0.000 0.822 434 A HN 0.541 nan 8.150 nan 0.000 0.444 435 K N -1.622 118.754 120.400 -0.040 0.000 2.057 435 K HA -0.152 4.168 4.320 0.001 0.000 0.207 435 K C 2.102 178.665 176.600 -0.061 0.000 1.049 435 K CA 1.766 58.025 56.287 -0.047 0.000 0.931 435 K CB -0.258 32.210 32.500 -0.054 0.000 0.714 435 K HN 0.466 nan 8.250 nan 0.000 0.440 436 M N 0.529 120.080 119.600 -0.082 0.000 2.099 436 M HA -0.113 4.367 4.480 0.001 0.000 0.262 436 M C 2.161 178.402 176.300 -0.099 0.000 1.067 436 M CA 1.477 56.713 55.300 -0.106 0.000 1.124 436 M CB -0.161 32.353 32.600 -0.142 0.000 1.353 436 M HN 0.071 nan 8.290 nan 0.000 0.410 437 M N -0.136 119.415 119.600 -0.081 0.000 2.108 437 M HA -0.137 4.343 4.480 0.001 0.000 0.261 437 M C 1.688 177.962 176.300 -0.044 0.000 1.066 437 M CA 1.871 57.132 55.300 -0.066 0.000 1.107 437 M CB -0.656 31.921 32.600 -0.038 0.000 1.356 437 M HN 0.382 nan 8.290 nan 0.000 0.406 438 L N -1.024 120.181 121.223 -0.030 0.000 2.083 438 L HA -0.200 4.141 4.340 0.001 0.000 0.209 438 L C 2.296 179.154 176.870 -0.021 0.000 1.083 438 L CA 1.100 55.932 54.840 -0.012 0.000 0.752 438 L CB -0.695 41.360 42.059 -0.005 0.000 0.899 438 L HN 0.332 nan 8.230 nan 0.000 0.433 439 I N -1.188 119.357 120.570 -0.041 0.000 2.233 439 I HA -0.215 3.955 4.170 0.001 0.000 0.243 439 I C 2.462 178.543 176.117 -0.059 0.000 1.093 439 I CA 0.740 62.013 61.300 -0.045 0.000 1.380 439 I CB -0.240 37.723 38.000 -0.061 0.000 1.067 439 I HN -0.038 nan 8.210 nan 0.000 0.413 440 V N 1.461 121.324 119.914 -0.085 0.000 2.282 440 V HA -0.312 3.809 4.120 0.001 0.000 0.249 440 V C 2.104 178.142 176.094 -0.092 0.000 1.057 440 V CA 2.140 64.374 62.300 -0.109 0.000 1.032 440 V CB -0.822 30.920 31.823 -0.135 0.000 0.645 440 V HN 0.463 nan 8.190 nan 0.000 0.447 441 N N -0.722 117.942 118.700 -0.060 0.000 2.331 441 N HA -0.085 4.656 4.740 0.001 0.000 0.180 441 N C 1.672 177.183 175.510 0.003 0.000 1.019 441 N CA 1.266 54.299 53.050 -0.028 0.000 0.881 441 N CB -0.379 38.121 38.487 0.022 0.000 0.972 441 N HN 0.514 nan 8.380 nan 0.000 0.435 442 M N 0.235 119.837 119.600 0.004 0.000 2.117 442 M HA -0.113 4.368 4.480 0.001 0.000 0.262 442 M C 1.454 177.777 176.300 0.039 0.000 1.065 442 M CA 1.279 56.595 55.300 0.028 0.000 1.114 442 M CB 0.050 32.665 32.600 0.025 0.000 1.361 442 M HN -0.115 nan 8.290 nan 0.000 0.408 443 V N 0.574 120.487 119.914 -0.002 0.000 2.295 443 V HA -0.300 3.820 4.120 0.001 0.000 0.246 443 V C 2.288 178.387 176.094 0.008 0.000 1.049 443 V CA 2.110 64.402 62.300 -0.014 0.000 1.024 443 V CB -0.839 30.937 31.823 -0.078 0.000 0.648 443 V HN 0.584 nan 8.190 nan 0.000 0.447 444 Q N -0.283 119.487 119.800 -0.050 0.000 2.050 444 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 444 Q C 2.327 178.418 176.000 0.150 0.000 0.980 444 Q CA 1.815 57.562 55.803 -0.094 0.000 0.840 444 Q CB -0.534 28.094 28.738 -0.183 0.000 0.898 444 Q HN 0.705 nan 8.270 nan 0.000 0.424 445 G N -0.579 108.314 108.800 0.155 0.000 2.418 445 G HA2 -0.236 3.724 3.960 0.001 0.000 0.217 445 G HA3 -0.236 3.724 3.960 0.001 0.000 0.217 445 G C 1.463 176.588 174.900 0.376 0.000 1.158 445 G CA 0.994 46.235 45.100 0.234 0.000 0.771 445 G HN 0.294 nan 8.290 nan 0.000 0.545 446 S N 0.331 116.199 115.700 0.280 0.000 2.383 446 S HA -0.052 4.418 4.470 0.001 0.000 0.227 446 S C 1.901 176.701 174.600 0.334 0.000 1.026 446 S CA 0.783 59.155 58.200 0.287 0.000 0.981 446 S CB -0.332 62.987 63.200 0.199 0.000 0.818 446 S HN 0.339 nan 8.310 nan 0.000 0.472 447 F N 2.225 122.267 119.950 0.154 0.000 2.134 447 F HA -0.024 4.504 4.527 0.001 0.000 0.299 447 F C 2.152 178.107 175.800 0.259 0.000 1.097 447 F CA 1.172 59.270 58.000 0.164 0.000 1.264 447 F CB -0.631 38.429 39.000 0.100 0.000 1.001 447 F HN 0.145 nan 8.300 nan 0.000 0.479 448 M N 0.582 120.374 119.600 0.321 0.000 2.159 448 M HA -0.055 4.426 4.480 0.001 0.000 0.263 448 M C 2.200 178.582 176.300 0.137 0.000 1.063 448 M CA 2.012 57.452 55.300 0.234 0.000 1.110 448 M CB -0.915 31.950 32.600 0.442 0.000 1.374 448 M HN 0.130 nan 8.290 nan 0.000 0.411 449 A N -1.262 121.683 122.820 0.207 0.000 1.902 449 A HA -0.149 4.171 4.320 0.001 0.000 0.217 449 A C 2.208 179.836 177.584 0.073 0.000 1.181 449 A CA 2.278 54.396 52.037 0.135 0.000 0.623 449 A CB -1.390 17.710 19.000 0.168 0.000 0.818 449 A HN 0.557 nan 8.150 nan 0.000 0.443 450 T N 0.337 114.935 114.554 0.073 0.000 2.746 450 T HA -0.106 4.245 4.350 0.001 0.000 0.267 450 T C 1.784 176.419 174.700 -0.109 0.000 1.039 450 T CA 1.565 63.675 62.100 0.016 0.000 1.142 450 T CB -0.423 68.522 68.868 0.130 0.000 0.866 450 T HN 0.426 nan 8.240 nan 0.000 0.444 451 I N 1.286 121.736 120.570 -0.201 0.000 2.226 451 I HA -0.203 3.968 4.170 0.001 0.000 0.245 451 I C 2.872 178.901 176.117 -0.146 0.000 1.100 451 I CA 1.170 62.333 61.300 -0.229 0.000 1.374 451 I CB -0.440 37.364 38.000 -0.326 0.000 1.057 451 I HN 0.192 nan 8.210 nan 0.000 0.413 452 A N 0.107 122.853 122.820 -0.124 0.000 1.902 452 A HA -0.270 4.050 4.320 0.001 0.000 0.217 452 A C 2.302 179.583 177.584 -0.505 0.000 1.181 452 A CA 1.962 53.935 52.037 -0.107 0.000 0.623 452 A CB -0.626 18.387 19.000 0.021 0.000 0.818 452 A HN 0.499 nan 8.150 nan 0.000 0.443 453 E N -0.605 119.137 120.200 -0.764 0.000 2.106 453 E HA -0.095 4.255 4.350 0.001 0.000 0.192 453 E C 2.033 178.408 176.600 -0.375 0.000 0.984 453 E CA 1.005 56.857 56.400 -0.914 0.000 0.806 453 E CB -0.390 29.006 29.700 -0.506 0.000 0.750 453 E HN 0.515 nan 8.360 nan 0.000 0.458 454 G N 0.884 109.556 108.800 -0.214 0.000 2.404 454 G HA2 -0.218 3.742 3.960 0.001 0.000 0.215 454 G HA3 -0.218 3.742 3.960 0.001 0.000 0.215 454 G C 1.539 176.398 174.900 -0.068 0.000 1.174 454 G CA 0.603 45.641 45.100 -0.102 0.000 0.780 454 G HN 0.190 nan 8.290 nan 0.000 0.537 455 L N 1.120 122.316 121.223 -0.045 0.000 2.093 455 L HA -0.050 4.291 4.340 0.001 0.000 0.208 455 L C 3.360 180.273 176.870 0.072 0.000 1.085 455 L CA 1.702 56.567 54.840 0.041 0.000 0.755 455 L CB -0.713 41.409 42.059 0.105 0.000 0.904 455 L HN 0.420 nan 8.230 nan 0.000 0.435 456 T N -1.961 112.594 114.554 0.002 0.000 2.821 456 T HA -0.189 4.162 4.350 0.001 0.000 0.267 456 T C 1.832 176.512 174.700 -0.034 0.000 1.046 456 T CA 0.908 62.979 62.100 -0.048 0.000 1.139 456 T CB -0.500 68.257 68.868 -0.186 0.000 0.871 456 T HN 0.133 nan 8.240 nan 0.000 0.454 457 L N 1.753 122.944 121.223 -0.054 0.000 2.083 457 L HA 0.238 4.579 4.340 0.001 0.000 0.209 457 L C 2.809 179.670 176.870 -0.015 0.000 1.083 457 L CA 1.605 56.431 54.840 -0.023 0.000 0.752 457 L CB -1.166 40.877 42.059 -0.026 0.000 0.899 457 L HN 0.366 nan 8.230 nan 0.000 0.433 458 A N -0.966 121.848 122.820 -0.011 0.000 1.877 458 A HA -0.277 4.043 4.320 0.001 0.000 0.216 458 A C 2.249 179.831 177.584 -0.002 0.000 1.186 458 A CA 1.709 53.744 52.037 -0.003 0.000 0.620 458 A CB -0.771 18.231 19.000 0.003 0.000 0.822 458 A HN 0.554 nan 8.150 nan 0.000 0.443 459 Q N -0.078 119.727 119.800 0.009 0.000 2.045 459 Q HA -0.139 4.202 4.340 0.001 0.000 0.206 459 Q C 1.830 177.811 176.000 -0.031 0.000 0.991 459 Q CA 2.502 58.309 55.803 0.007 0.000 0.851 459 Q CB -0.855 27.906 28.738 0.039 0.000 0.911 459 Q HN 0.284 nan 8.270 nan 0.000 0.418 460 V N 0.343 120.221 119.914 -0.059 0.000 2.809 460 V HA -0.128 3.993 4.120 0.001 0.000 0.256 460 V C 1.725 177.776 176.094 -0.071 0.000 1.080 460 V CA 1.919 64.151 62.300 -0.114 0.000 1.102 460 V CB -0.541 31.180 31.823 -0.170 0.000 0.705 460 V HN 0.748 nan 8.190 nan 0.000 0.475 461 T N -3.157 111.374 114.554 -0.038 0.000 3.186 461 T HA 0.375 4.725 4.350 0.001 0.000 0.257 461 T C 1.353 176.042 174.700 -0.018 0.000 1.029 461 T CA 0.519 62.604 62.100 -0.024 0.000 0.916 461 T CB 0.464 69.325 68.868 -0.012 0.000 1.041 461 T HN 0.773 nan 8.240 nan 0.000 0.562 462 G N 1.202 109.989 108.800 -0.021 0.000 2.148 462 G HA2 -0.226 3.734 3.960 0.001 0.000 0.254 462 G HA3 -0.226 3.734 3.960 0.001 0.000 0.254 462 G C -0.066 174.829 174.900 -0.009 0.000 0.981 462 G CA -0.111 44.980 45.100 -0.015 0.000 0.670 462 G HN 0.615 nan 8.290 nan 0.000 0.528 463 Q N 0.110 119.906 119.800 -0.007 0.000 2.212 463 Q HA 0.599 4.940 4.340 0.001 0.000 0.238 463 Q C 0.355 176.354 176.000 -0.001 0.000 0.955 463 Q CA -0.115 55.685 55.803 -0.004 0.000 0.906 463 Q CB 1.483 30.220 28.738 -0.002 0.000 1.215 463 Q HN 0.353 nan 8.270 nan 0.000 0.478 464 S N 0.592 116.291 115.700 -0.002 0.000 2.465 464 S HA 0.076 4.546 4.470 0.001 0.000 0.279 464 S C 0.871 175.470 174.600 -0.002 0.000 1.201 464 S CA -0.201 57.998 58.200 -0.002 0.000 1.053 464 S CB 0.497 63.694 63.200 -0.005 0.000 0.953 464 S HN 0.449 nan 8.310 nan 0.000 0.488 465 Q N 2.651 122.451 119.800 0.000 0.000 2.084 465 Q HA -0.198 4.142 4.340 0.001 0.000 0.202 465 Q C 1.954 177.943 176.000 -0.017 0.000 0.978 465 Q CA 1.673 57.474 55.803 -0.003 0.000 0.844 465 Q CB -0.203 28.536 28.738 0.002 0.000 0.898 465 Q HN 0.821 nan 8.270 nan 0.000 0.426 466 Q N 0.414 120.201 119.800 -0.021 0.000 2.061 466 Q HA -0.144 4.196 4.340 0.001 0.000 0.204 466 Q C 1.839 177.829 176.000 -0.018 0.000 0.984 466 Q CA 2.233 58.021 55.803 -0.026 0.000 0.846 466 Q CB -0.415 28.308 28.738 -0.025 0.000 0.902 466 Q HN 0.289 nan 8.270 nan 0.000 0.421 467 T N 1.010 115.557 114.554 -0.012 0.000 2.821 467 T HA -0.113 4.237 4.350 0.001 0.000 0.267 467 T C 1.585 176.282 174.700 -0.004 0.000 1.046 467 T CA 1.046 63.142 62.100 -0.007 0.000 1.139 467 T CB -0.356 68.510 68.868 -0.004 0.000 0.871 467 T HN 0.260 nan 8.240 nan 0.000 0.454 468 L N 1.261 122.481 121.223 -0.005 0.000 2.012 468 L HA -0.009 4.332 4.340 0.001 0.000 0.210 468 L C 2.164 179.033 176.870 -0.002 0.000 1.073 468 L CA 1.564 56.403 54.840 -0.001 0.000 0.748 468 L CB -0.924 41.133 42.059 -0.003 0.000 0.891 468 L HN 0.181 nan 8.230 nan 0.000 0.431 469 L N -0.419 120.798 121.223 -0.011 0.000 2.046 469 L HA -0.197 4.143 4.340 0.001 0.000 0.208 469 L C 2.082 178.950 176.870 -0.002 0.000 1.077 469 L CA 1.884 56.717 54.840 -0.011 0.000 0.747 469 L CB -1.036 41.006 42.059 -0.029 0.000 0.896 469 L HN 0.335 nan 8.230 nan 0.000 0.432 470 D N -0.214 120.183 120.400 -0.005 0.000 2.104 470 D HA -0.212 4.428 4.640 0.001 0.000 0.194 470 D C 2.306 178.610 176.300 0.007 0.000 0.994 470 D CA 2.025 56.025 54.000 -0.001 0.000 0.830 470 D CB -0.163 40.634 40.800 -0.004 0.000 0.959 470 D HN 0.446 nan 8.370 nan 0.000 0.452 471 I N 0.564 121.139 120.570 0.008 0.000 2.202 471 I HA -0.224 3.947 4.170 0.001 0.000 0.242 471 I C 2.475 178.605 176.117 0.022 0.000 1.091 471 I CA 0.642 61.950 61.300 0.013 0.000 1.368 471 I CB -0.171 37.836 38.000 0.013 0.000 1.058 471 I HN -0.046 nan 8.210 nan 0.000 0.410 472 L N 0.500 121.739 121.223 0.027 0.000 2.079 472 L HA -0.229 4.111 4.340 0.001 0.000 0.210 472 L C 2.126 179.023 176.870 0.045 0.000 1.081 472 L CA 1.179 56.045 54.840 0.044 0.000 0.752 472 L CB -0.759 41.333 42.059 0.054 0.000 0.896 472 L HN 0.343 nan 8.230 nan 0.000 0.433 473 N N -0.475 118.244 118.700 0.032 0.000 2.381 473 N HA -0.143 4.598 4.740 0.001 0.000 0.182 473 N C 1.742 177.267 175.510 0.025 0.000 1.025 473 N CA 0.799 53.867 53.050 0.030 0.000 0.888 473 N CB -0.038 38.460 38.487 0.019 0.000 0.965 473 N HN 0.398 nan 8.380 nan 0.000 0.438 474 Q N -0.143 119.670 119.800 0.022 0.000 2.424 474 Q HA 0.154 4.495 4.340 0.001 0.000 0.204 474 Q C 1.079 177.092 176.000 0.022 0.000 0.933 474 Q CA 0.088 55.902 55.803 0.019 0.000 0.929 474 Q CB 0.086 28.832 28.738 0.014 0.000 1.037 474 Q HN 0.225 nan 8.270 nan 0.000 0.511 475 G N 0.011 108.828 108.800 0.028 0.000 2.537 475 G HA2 0.115 4.076 3.960 0.001 0.000 0.297 475 G HA3 0.115 4.076 3.960 0.001 0.000 0.297 475 G C 0.623 175.541 174.900 0.031 0.000 1.310 475 G CA -0.314 44.804 45.100 0.029 0.000 1.027 475 G HN -0.027 nan 8.290 nan 0.000 0.505 476 Q N -0.818 118.998 119.800 0.027 0.000 2.369 476 Q HA 0.077 4.417 4.340 0.001 0.000 0.206 476 Q C 2.172 178.187 176.000 0.025 0.000 0.963 476 Q CA 0.305 56.120 55.803 0.020 0.000 0.894 476 Q CB 0.047 28.792 28.738 0.012 0.000 0.965 476 Q HN 0.447 nan 8.270 nan 0.000 0.475 477 L N 0.709 121.958 121.223 0.043 0.000 2.591 477 L HA 0.187 4.528 4.340 0.001 0.000 0.228 477 L C 0.343 177.272 176.870 0.099 0.000 1.133 477 L CA -0.355 54.522 54.840 0.062 0.000 0.880 477 L CB -0.032 42.089 42.059 0.104 0.000 1.033 477 L HN -0.051 nan 8.230 nan 0.000 0.450 478 A N 0.490 123.356 122.820 0.078 0.000 2.548 478 A HA 0.282 4.603 4.320 0.001 0.000 0.247 478 A C 0.404 178.041 177.584 0.089 0.000 1.067 478 A CA 0.734 52.820 52.037 0.082 0.000 0.757 478 A CB -0.086 18.945 19.000 0.053 0.000 0.996 478 A HN 0.436 nan 8.150 nan 0.000 0.504 479 S N 1.753 117.528 115.700 0.125 0.000 2.570 479 S HA 0.555 5.025 4.470 0.001 0.000 0.270 479 S C 0.609 175.294 174.600 0.142 0.000 1.149 479 S CA -0.502 57.779 58.200 0.134 0.000 0.837 479 S CB 0.595 63.902 63.200 0.178 0.000 1.124 479 S HN 0.475 nan 8.310 nan 0.000 0.465 480 I N 0.514 121.160 120.570 0.127 0.000 2.208 480 I HA -0.119 4.052 4.170 0.001 0.000 0.245 480 I C 2.169 178.371 176.117 0.142 0.000 1.097 480 I CA 1.756 63.121 61.300 0.107 0.000 1.363 480 I CB -0.358 37.697 38.000 0.091 0.000 1.051 480 I HN 0.736 nan 8.210 nan 0.000 0.413 481 F N 1.220 121.209 119.950 0.065 0.000 2.075 481 F HA -0.280 4.247 4.527 0.001 0.000 0.297 481 F C 2.261 178.110 175.800 0.081 0.000 1.113 481 F CA 1.702 59.752 58.000 0.083 0.000 1.218 481 F CB -0.318 38.761 39.000 0.131 0.000 0.984 481 F HN -0.056 nan 8.300 nan 0.000 0.472 482 L N 0.786 122.189 121.223 0.300 0.000 2.012 482 L HA -0.235 4.106 4.340 0.001 0.000 0.210 482 L C 1.961 178.815 176.870 -0.027 0.000 1.073 482 L CA 2.546 57.466 54.840 0.134 0.000 0.748 482 L CB -1.224 40.996 42.059 0.267 0.000 0.891 482 L HN 0.286 nan 8.230 nan 0.000 0.431 483 D N -1.585 118.819 120.400 0.006 0.000 2.097 483 D HA -0.233 4.408 4.640 0.001 0.000 0.197 483 D C 2.169 178.419 176.300 -0.084 0.000 0.984 483 D CA 1.244 55.227 54.000 -0.030 0.000 0.826 483 D CB -0.005 40.794 40.800 -0.002 0.000 0.973 483 D HN 0.410 nan 8.370 nan 0.000 0.460 484 Q N 0.025 119.766 119.800 -0.099 0.000 2.020 484 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 484 Q C 1.878 177.758 176.000 -0.200 0.000 0.982 484 Q CA 1.585 57.308 55.803 -0.133 0.000 0.838 484 Q CB 0.008 28.676 28.738 -0.116 0.000 0.899 484 Q HN 0.029 nan 8.270 nan 0.000 0.423 485 K N -0.479 119.737 120.400 -0.307 0.000 2.147 485 K HA -0.075 4.246 4.320 0.001 0.000 0.205 485 K C 2.203 178.663 176.600 -0.233 0.000 1.049 485 K CA 1.043 57.136 56.287 -0.324 0.000 0.936 485 K CB -0.858 31.320 32.500 -0.535 0.000 0.722 485 K HN 0.314 nan 8.250 nan 0.000 0.446 486 C N 1.304 120.484 119.300 -0.200 0.000 2.457 486 C HA -0.027 4.434 4.460 0.001 0.000 0.278 486 C C 2.680 177.562 174.990 -0.180 0.000 1.309 486 C CA 0.332 59.249 59.018 -0.169 0.000 1.735 486 C CB -0.438 27.230 27.740 -0.121 0.000 1.992 486 C HN 0.495 nan 8.230 nan 0.000 0.493 487 Q N 1.052 120.753 119.800 -0.165 0.000 2.084 487 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 487 Q C 1.877 177.743 176.000 -0.223 0.000 0.978 487 Q CA 1.242 56.947 55.803 -0.163 0.000 0.844 487 Q CB -0.535 28.125 28.738 -0.129 0.000 0.898 487 Q HN 0.675 nan 8.270 nan 0.000 0.426 488 N N 1.089 119.634 118.700 -0.257 0.000 2.036 488 N HA -0.149 4.591 4.740 0.001 0.000 0.195 488 N C 1.963 177.136 175.510 -0.562 0.000 1.037 488 N CA 1.203 54.028 53.050 -0.374 0.000 0.855 488 N CB -0.491 37.795 38.487 -0.335 0.000 1.033 488 N HN 0.252 nan 8.380 nan 0.000 0.423 489 I N 0.786 121.069 120.570 -0.479 0.000 2.179 489 I HA -0.231 3.939 4.170 0.001 0.000 0.242 489 I C 2.045 177.886 176.117 -0.460 0.000 1.088 489 I CA 0.862 61.827 61.300 -0.558 0.000 1.357 489 I CB -0.270 37.422 38.000 -0.513 0.000 1.051 489 I HN 0.077 nan 8.210 nan 0.000 0.409 490 L N -0.048 120.987 121.223 -0.314 0.000 2.131 490 L HA -0.218 4.122 4.340 0.001 0.000 0.210 490 L C 2.212 178.968 176.870 -0.190 0.000 1.092 490 L CA 1.349 56.064 54.840 -0.209 0.000 0.759 490 L CB -0.452 41.519 42.059 -0.147 0.000 0.903 490 L HN 0.342 nan 8.230 nan 0.000 0.435 491 Q N -0.424 119.236 119.800 -0.234 0.000 2.403 491 Q HA 0.118 4.458 4.340 0.001 0.000 0.203 491 Q C 1.326 177.190 176.000 -0.226 0.000 0.932 491 Q CA 0.491 56.176 55.803 -0.196 0.000 0.945 491 Q CB 0.459 29.086 28.738 -0.184 0.000 1.045 491 Q HN 0.532 nan 8.270 nan 0.000 0.511 492 G N 2.425 111.026 108.800 -0.332 0.000 2.179 492 G HA2 -0.305 3.656 3.960 0.001 0.000 0.257 492 G HA3 -0.305 3.656 3.960 0.001 0.000 0.257 492 G C -0.204 174.416 174.900 -0.466 0.000 1.010 492 G CA 0.455 45.366 45.100 -0.314 0.000 0.736 492 G HN 0.379 nan 8.290 nan 0.000 0.513 493 N N -0.327 117.978 118.700 -0.659 0.000 2.527 493 N HA 0.581 5.322 4.740 0.001 0.000 0.236 493 N C 0.113 175.261 175.510 -0.603 0.000 0.999 493 N CA -1.090 51.688 53.050 -0.452 0.000 0.935 493 N CB 0.064 38.383 38.487 -0.279 0.000 1.132 493 N HN 0.033 nan 8.380 nan 0.000 0.511 494 F N 0.710 120.648 119.950 -0.021 0.000 2.772 494 F HA 0.284 4.812 4.527 0.001 0.000 0.302 494 F C 1.020 176.822 175.800 0.003 0.000 1.136 494 F CA -0.503 57.495 58.000 -0.005 0.000 1.322 494 F CB 0.024 39.035 39.000 0.019 0.000 0.967 494 F HN 0.144 nan 8.300 nan 0.000 0.513 495 K N 2.894 123.341 120.400 0.080 0.000 2.489 495 K HA 0.120 4.441 4.320 0.001 0.000 0.278 495 K C -2.395 174.221 176.600 0.027 0.000 1.000 495 K CA -1.216 55.099 56.287 0.047 0.000 1.012 495 K CB -0.044 32.458 32.500 0.004 0.000 0.903 495 K HN -0.005 nan 8.250 nan 0.000 0.485 496 P HA 0.139 nan 4.420 nan 0.000 0.276 496 P C -0.389 176.832 177.300 -0.132 0.000 1.253 496 P CA 0.033 63.070 63.100 -0.106 0.000 0.766 496 P CB 1.108 32.617 31.700 -0.319 0.000 0.845 497 D N 2.116 122.493 120.400 -0.037 0.000 2.323 497 D HA 0.099 4.740 4.640 0.001 0.000 0.218 497 D C -0.639 175.742 176.300 0.135 0.000 0.973 497 D CA 0.585 54.599 54.000 0.023 0.000 0.890 497 D CB 0.178 41.010 40.800 0.053 0.000 1.011 497 D HN 0.229 nan 8.370 nan 0.000 0.499 498 F N 0.814 120.731 119.950 -0.055 0.000 2.579 498 F HA 0.293 4.821 4.527 0.001 0.000 0.325 498 F C -1.144 174.660 175.800 0.007 0.000 1.162 498 F CA -1.106 56.895 58.000 0.002 0.000 0.946 498 F CB 0.644 39.712 39.000 0.115 0.000 1.211 498 F HN -0.262 nan 8.300 nan 0.000 0.447 499 Y N 5.529 125.607 120.300 -0.369 0.000 2.712 499 Y HA -0.013 4.537 4.550 0.001 0.000 0.333 499 Y C 1.398 177.121 175.900 -0.295 0.000 1.225 499 Y CA 0.527 58.378 58.100 -0.416 0.000 1.499 499 Y CB 0.516 38.455 38.460 -0.869 0.000 1.288 499 Y HN 0.737 nan 8.280 nan 0.000 0.575 500 L N 3.711 124.978 121.223 0.073 0.000 2.046 500 L HA -0.247 4.093 4.340 0.001 0.000 0.208 500 L C 2.350 179.232 176.870 0.021 0.000 1.077 500 L CA 1.814 56.721 54.840 0.112 0.000 0.747 500 L CB -0.358 41.806 42.059 0.174 0.000 0.896 500 L HN 0.783 nan 8.230 nan 0.000 0.432 501 K N -1.566 118.793 120.400 -0.067 0.000 2.152 501 K HA -0.244 4.076 4.320 0.001 0.000 0.206 501 K C 1.849 178.476 176.600 0.045 0.000 1.048 501 K CA 1.685 57.934 56.287 -0.062 0.000 0.933 501 K CB -0.737 31.670 32.500 -0.156 0.000 0.721 501 K HN 0.294 nan 8.250 nan 0.000 0.447 502 Y N 0.995 121.219 120.300 -0.126 0.000 2.263 502 Y HA -0.054 4.496 4.550 0.001 0.000 0.292 502 Y C 2.257 178.110 175.900 -0.078 0.000 1.130 502 Y CA -0.261 57.730 58.100 -0.182 0.000 1.179 502 Y CB -0.590 37.572 38.460 -0.496 0.000 0.998 502 Y HN 0.026 nan 8.280 nan 0.000 0.532 503 I N 0.054 120.681 120.570 0.096 0.000 2.315 503 I HA -0.219 3.952 4.170 0.001 0.000 0.248 503 I C 2.520 178.548 176.117 -0.150 0.000 1.117 503 I CA 1.340 62.671 61.300 0.052 0.000 1.404 503 I CB -0.509 37.485 38.000 -0.010 0.000 1.071 503 I HN 0.163 nan 8.210 nan 0.000 0.419 504 Q N 0.800 120.493 119.800 -0.180 0.000 2.119 504 Q HA -0.255 4.086 4.340 0.001 0.000 0.201 504 Q C 2.240 178.232 176.000 -0.014 0.000 0.972 504 Q CA 1.571 57.301 55.803 -0.123 0.000 0.847 504 Q CB -0.209 28.523 28.738 -0.010 0.000 0.903 504 Q HN 0.543 nan 8.270 nan 0.000 0.433 505 K N 0.237 120.655 120.400 0.030 0.000 2.032 505 K HA -0.179 4.142 4.320 0.001 0.000 0.209 505 K C 1.320 177.942 176.600 0.036 0.000 1.048 505 K CA 1.776 58.090 56.287 0.046 0.000 0.927 505 K CB -0.035 32.509 32.500 0.072 0.000 0.712 505 K HN 0.116 nan 8.250 nan 0.000 0.441 506 D N 1.051 121.481 120.400 0.049 0.000 2.144 506 D HA -0.141 4.500 4.640 0.001 0.000 0.199 506 D C 2.104 178.422 176.300 0.029 0.000 0.984 506 D CA 0.902 54.933 54.000 0.051 0.000 0.834 506 D CB -0.151 40.708 40.800 0.098 0.000 0.955 506 D HN 0.251 nan 8.370 nan 0.000 0.465 507 L N 0.437 121.665 121.223 0.008 0.000 2.017 507 L HA -0.132 4.209 4.340 0.001 0.000 0.208 507 L C 2.649 179.537 176.870 0.030 0.000 1.073 507 L CA 0.995 55.846 54.840 0.017 0.000 0.745 507 L CB -0.284 41.779 42.059 0.006 0.000 0.894 507 L HN -0.025 nan 8.230 nan 0.000 0.432 508 R N 0.626 121.142 120.500 0.027 0.000 2.091 508 R HA -0.187 4.154 4.340 0.001 0.000 0.238 508 R C 2.223 178.539 176.300 0.027 0.000 1.136 508 R CA 1.580 57.698 56.100 0.030 0.000 0.959 508 R CB -0.300 30.018 30.300 0.029 0.000 0.856 508 R HN 0.305 nan 8.270 nan 0.000 0.437 509 L N 0.218 121.455 121.223 0.024 0.000 2.109 509 L HA -0.009 4.332 4.340 0.001 0.000 0.207 509 L C 2.776 179.659 176.870 0.021 0.000 1.086 509 L CA 0.999 55.852 54.840 0.021 0.000 0.760 509 L CB -0.539 41.531 42.059 0.019 0.000 0.910 509 L HN 0.365 nan 8.230 nan 0.000 0.437 510 A N 0.566 123.400 122.820 0.024 0.000 1.902 510 A HA -0.181 4.139 4.320 0.001 0.000 0.217 510 A C 2.191 179.796 177.584 0.034 0.000 1.181 510 A CA 1.504 53.556 52.037 0.025 0.000 0.623 510 A CB -0.632 18.385 19.000 0.027 0.000 0.818 510 A HN 0.350 nan 8.150 nan 0.000 0.443 511 I N -0.199 120.393 120.570 0.037 0.000 2.226 511 I HA -0.267 3.904 4.170 0.001 0.000 0.245 511 I C 2.913 179.050 176.117 0.033 0.000 1.100 511 I CA 1.047 62.370 61.300 0.039 0.000 1.374 511 I CB -0.318 37.704 38.000 0.036 0.000 1.057 511 I HN 0.339 nan 8.210 nan 0.000 0.413 512 A N 0.632 123.468 122.820 0.026 0.000 1.972 512 A HA -0.197 4.124 4.320 0.001 0.000 0.219 512 A C 2.239 179.835 177.584 0.020 0.000 1.169 512 A CA 1.401 53.451 52.037 0.021 0.000 0.635 512 A CB -0.673 18.337 19.000 0.017 0.000 0.810 512 A HN 0.392 nan 8.150 nan 0.000 0.446 513 L N 0.125 121.360 121.223 0.020 0.000 2.017 513 L HA -0.001 4.340 4.340 0.001 0.000 0.208 513 L C 2.356 179.242 176.870 0.027 0.000 1.073 513 L CA 2.396 57.245 54.840 0.015 0.000 0.745 513 L CB -1.212 40.851 42.059 0.007 0.000 0.894 513 L HN 0.274 nan 8.230 nan 0.000 0.432 514 G N -1.079 107.751 108.800 0.051 0.000 2.418 514 G HA2 -0.313 3.648 3.960 0.001 0.000 0.217 514 G HA3 -0.313 3.648 3.960 0.001 0.000 0.217 514 G C 1.440 176.385 174.900 0.076 0.000 1.158 514 G CA 0.742 45.898 45.100 0.094 0.000 0.771 514 G HN 0.504 nan 8.290 nan 0.000 0.545 515 D N 1.224 121.652 120.400 0.047 0.000 2.116 515 D HA -0.127 4.513 4.640 0.001 0.000 0.193 515 D C 2.737 179.054 176.300 0.028 0.000 0.998 515 D CA 1.358 55.377 54.000 0.033 0.000 0.836 515 D CB -0.204 40.610 40.800 0.022 0.000 0.951 515 D HN 0.245 nan 8.370 nan 0.000 0.449 516 A N 0.345 123.179 122.820 0.023 0.000 2.019 516 A HA -0.115 4.206 4.320 0.001 0.000 0.219 516 A C 2.102 179.695 177.584 0.015 0.000 1.164 516 A CA 1.752 53.798 52.037 0.014 0.000 0.644 516 A CB -0.285 18.719 19.000 0.006 0.000 0.805 516 A HN 0.308 nan 8.150 nan 0.000 0.449 517 V N -4.626 115.303 119.914 0.025 0.000 3.121 517 V HA 0.285 4.406 4.120 0.001 0.000 0.344 517 V C -0.083 176.044 176.094 0.056 0.000 1.390 517 V CA -0.149 62.167 62.300 0.025 0.000 1.177 517 V CB -1.185 30.639 31.823 0.002 0.000 1.163 517 V HN 0.428 nan 8.190 nan 0.000 0.484 518 N N 1.715 120.449 118.700 0.057 0.000 2.727 518 N HA -0.261 4.479 4.740 0.001 0.000 0.249 518 N C -0.269 175.301 175.510 0.100 0.000 1.048 518 N CA 1.608 54.693 53.050 0.058 0.000 0.714 518 N CB -1.911 36.599 38.487 0.039 0.000 0.959 518 N HN 1.006 nan 8.380 nan 0.000 0.544 519 H N -0.216 118.853 119.070 -0.002 0.000 2.685 519 H HA 0.448 5.004 4.556 0.001 0.000 0.307 519 H C -2.402 172.927 175.328 0.002 0.000 1.017 519 H CA -1.756 54.291 56.048 -0.001 0.000 1.237 519 H CB 0.966 30.725 29.762 -0.004 0.000 1.409 519 H HN -0.059 nan 8.280 nan 0.000 0.488 520 P HA 0.068 nan 4.420 nan 0.000 0.265 520 P C -0.499 176.650 177.300 -0.252 0.000 1.193 520 P CA -0.068 62.908 63.100 -0.206 0.000 0.765 520 P CB 0.678 32.274 31.700 -0.174 0.000 0.823 521 T N -0.690 113.814 114.554 -0.084 0.000 3.514 521 T HA 0.279 4.630 4.350 0.001 0.000 0.259 521 T C -1.790 172.909 174.700 -0.002 0.000 1.466 521 T CA -1.589 60.498 62.100 -0.022 0.000 1.562 521 T CB 0.431 69.324 68.868 0.042 0.000 0.924 521 T HN 0.184 nan 8.240 nan 0.000 0.678 522 P HA -0.057 nan 4.420 nan 0.000 0.218 522 P C 1.464 178.782 177.300 0.029 0.000 1.149 522 P CA 0.612 63.714 63.100 0.003 0.000 0.817 522 P CB 0.191 31.886 31.700 -0.009 0.000 0.785 523 M N 0.507 120.129 119.600 0.037 0.000 2.086 523 M HA -0.038 4.442 4.480 0.001 0.000 0.261 523 M C 2.306 178.656 176.300 0.084 0.000 1.067 523 M CA 1.832 57.170 55.300 0.064 0.000 1.116 523 M CB -1.642 30.998 32.600 0.067 0.000 1.348 523 M HN -0.097 nan 8.290 nan 0.000 0.407 524 A N -0.538 122.328 122.820 0.077 0.000 1.908 524 A HA -0.063 4.258 4.320 0.001 0.000 0.218 524 A C 2.352 179.989 177.584 0.089 0.000 1.181 524 A CA 2.248 54.339 52.037 0.090 0.000 0.627 524 A CB -1.391 17.652 19.000 0.071 0.000 0.818 524 A HN 0.552 nan 8.150 nan 0.000 0.445 525 A N -0.139 122.718 122.820 0.063 0.000 1.883 525 A HA 0.093 4.414 4.320 0.001 0.000 0.217 525 A C 2.544 180.165 177.584 0.062 0.000 1.186 525 A CA 2.435 54.504 52.037 0.054 0.000 0.624 525 A CB -1.130 17.890 19.000 0.032 0.000 0.822 525 A HN 1.123 nan 8.150 nan 0.000 0.444 526 A N -0.256 122.602 122.820 0.063 0.000 1.877 526 A HA 0.159 4.480 4.320 0.001 0.000 0.216 526 A C 2.539 180.178 177.584 0.090 0.000 1.186 526 A CA 2.219 54.293 52.037 0.063 0.000 0.620 526 A CB -1.123 17.915 19.000 0.062 0.000 0.822 526 A HN 1.139 nan 8.150 nan 0.000 0.443 527 A N 0.244 123.148 122.820 0.139 0.000 1.908 527 A HA -0.255 4.066 4.320 0.001 0.000 0.218 527 A C 1.974 179.737 177.584 0.299 0.000 1.181 527 A CA 2.259 54.431 52.037 0.224 0.000 0.627 527 A CB -0.809 18.368 19.000 0.294 0.000 0.818 527 A HN 0.612 nan 8.150 nan 0.000 0.445 528 N N -0.115 118.715 118.700 0.218 0.000 2.104 528 N HA -0.164 4.577 4.740 0.001 0.000 0.190 528 N C 1.564 177.166 175.510 0.153 0.000 1.024 528 N CA 1.769 54.937 53.050 0.196 0.000 0.853 528 N CB -0.185 38.369 38.487 0.111 0.000 1.008 528 N HN 0.429 nan 8.380 nan 0.000 0.424 529 E N -0.147 120.104 120.200 0.084 0.000 2.150 529 E HA -0.066 4.284 4.350 0.001 0.000 0.193 529 E C 2.128 178.720 176.600 -0.014 0.000 0.985 529 E CA 0.516 56.933 56.400 0.029 0.000 0.814 529 E CB -0.456 29.244 29.700 0.001 0.000 0.752 529 E HN 0.252 nan 8.360 nan 0.000 0.466 530 V N 0.600 120.490 119.914 -0.040 0.000 2.358 530 V HA -0.245 3.876 4.120 0.001 0.000 0.246 530 V C 2.032 178.027 176.094 -0.166 0.000 1.047 530 V CA 1.523 63.712 62.300 -0.186 0.000 1.035 530 V CB -0.665 30.997 31.823 -0.268 0.000 0.658 530 V HN 0.181 nan 8.190 nan 0.000 0.452 531 Y N 0.566 120.861 120.300 -0.008 0.000 2.242 531 Y HA -0.170 4.381 4.550 0.001 0.000 0.291 531 Y C 2.472 178.366 175.900 -0.009 0.000 1.137 531 Y CA 1.553 59.660 58.100 0.011 0.000 1.181 531 Y CB -0.346 38.145 38.460 0.051 0.000 0.989 531 Y HN 0.163 nan 8.280 nan 0.000 0.527 532 K N -0.138 120.339 120.400 0.129 0.000 2.103 532 K HA -0.223 4.098 4.320 0.001 0.000 0.207 532 K C 2.231 178.834 176.600 0.005 0.000 1.048 532 K CA 1.532 57.853 56.287 0.058 0.000 0.930 532 K CB -0.147 32.376 32.500 0.037 0.000 0.716 532 K HN 0.144 nan 8.250 nan 0.000 0.444 533 R N 0.508 120.985 120.500 -0.038 0.000 2.073 533 R HA -0.125 4.215 4.340 0.001 0.000 0.234 533 R C 2.161 178.415 176.300 -0.077 0.000 1.134 533 R CA 1.509 57.561 56.100 -0.081 0.000 0.952 533 R CB -0.302 29.911 30.300 -0.145 0.000 0.850 533 R HN 0.207 nan 8.270 nan 0.000 0.433 534 A N 1.113 123.886 122.820 -0.079 0.000 1.908 534 A HA -0.218 4.102 4.320 0.001 0.000 0.218 534 A C 1.996 179.569 177.584 -0.020 0.000 1.181 534 A CA 1.858 53.859 52.037 -0.060 0.000 0.627 534 A CB -0.420 18.554 19.000 -0.045 0.000 0.818 534 A HN 0.388 nan 8.150 nan 0.000 0.445 535 K N -0.493 119.914 120.400 0.013 0.000 2.057 535 K HA -0.028 4.292 4.320 0.001 0.000 0.207 535 K C 2.208 178.800 176.600 -0.014 0.000 1.049 535 K CA 1.064 57.356 56.287 0.008 0.000 0.931 535 K CB -0.308 32.205 32.500 0.023 0.000 0.714 535 K HN 0.446 nan 8.250 nan 0.000 0.440 536 A N 1.004 123.811 122.820 -0.021 0.000 2.070 536 A HA -0.070 4.250 4.320 0.001 0.000 0.220 536 A C 1.636 179.199 177.584 -0.035 0.000 1.159 536 A CA 1.044 53.064 52.037 -0.028 0.000 0.656 536 A CB -0.368 18.613 19.000 -0.033 0.000 0.800 536 A HN 0.186 nan 8.150 nan 0.000 0.453 537 L N -0.322 120.874 121.223 -0.044 0.000 2.688 537 L HA 0.123 4.463 4.340 0.001 0.000 0.234 537 L C -0.412 176.434 176.870 -0.040 0.000 1.192 537 L CA -0.185 54.626 54.840 -0.048 0.000 0.984 537 L CB -0.331 41.688 42.059 -0.067 0.000 1.232 537 L HN 0.232 nan 8.230 nan 0.000 0.465 538 D N 0.181 120.562 120.400 -0.031 0.000 2.870 538 D HA -0.177 4.463 4.640 0.001 0.000 0.228 538 D C 0.847 177.132 176.300 -0.026 0.000 1.147 538 D CA 0.620 54.604 54.000 -0.026 0.000 0.757 538 D CB -0.488 40.298 40.800 -0.022 0.000 1.091 538 D HN 0.402 nan 8.370 nan 0.000 0.429 539 Q N -1.143 118.641 119.800 -0.026 0.000 2.280 539 Q HA 0.165 4.505 4.340 0.001 0.000 0.201 539 Q C 1.715 177.719 176.000 0.006 0.000 0.890 539 Q CA 0.144 55.936 55.803 -0.019 0.000 0.947 539 Q CB 0.382 29.097 28.738 -0.039 0.000 1.081 539 Q HN 0.281 nan 8.270 nan 0.000 0.502 540 S N 1.520 117.211 115.700 -0.016 0.000 2.387 540 S HA -0.131 4.339 4.470 0.001 0.000 0.230 540 S C 0.915 175.465 174.600 -0.084 0.000 1.035 540 S CA 1.409 59.581 58.200 -0.047 0.000 1.014 540 S CB 0.001 63.155 63.200 -0.078 0.000 0.836 540 S HN 0.327 nan 8.310 nan 0.000 0.466 541 D N 1.046 121.412 120.400 -0.057 0.000 2.342 541 D HA 0.227 4.867 4.640 0.001 0.000 0.221 541 D C 0.063 176.498 176.300 0.226 0.000 1.101 541 D CA 0.020 54.016 54.000 -0.006 0.000 0.837 541 D CB -0.084 40.673 40.800 -0.071 0.000 0.938 541 D HN 0.271 nan 8.370 nan 0.000 0.508 542 N N 0.425 119.218 118.700 0.155 0.000 2.491 542 N HA 0.104 4.844 4.740 0.001 0.000 0.279 542 N C -0.131 175.479 175.510 0.168 0.000 1.236 542 N CA -0.467 52.680 53.050 0.161 0.000 0.982 542 N CB 0.593 39.154 38.487 0.124 0.000 1.194 542 N HN -0.101 nan 8.380 nan 0.000 0.582 543 D N 0.053 120.559 120.400 0.176 0.000 2.400 543 D HA -0.025 4.615 4.640 0.001 0.000 0.238 543 D C 1.663 178.100 176.300 0.228 0.000 1.157 543 D CA -0.069 54.036 54.000 0.176 0.000 0.889 543 D CB 0.614 41.524 40.800 0.184 0.000 1.199 543 D HN 0.515 nan 8.370 nan 0.000 0.436 544 M N 1.188 120.946 119.600 0.263 0.000 2.260 544 M HA -0.182 4.299 4.480 0.001 0.000 0.261 544 M C 1.476 177.994 176.300 0.363 0.000 1.066 544 M CA 1.820 57.333 55.300 0.355 0.000 1.082 544 M CB -0.546 32.301 32.600 0.412 0.000 1.388 544 M HN 0.276 nan 8.290 nan 0.000 0.419 545 S N 0.885 116.759 115.700 0.290 0.000 2.474 545 S HA 0.121 4.592 4.470 0.001 0.000 0.235 545 S C 1.976 176.766 174.600 0.317 0.000 0.997 545 S CA 0.654 59.025 58.200 0.284 0.000 0.949 545 S CB -0.725 62.608 63.200 0.222 0.000 0.766 545 S HN 0.648 nan 8.310 nan 0.000 0.517 546 A N 1.113 124.047 122.820 0.190 0.000 2.248 546 A HA 0.172 4.493 4.320 0.001 0.000 0.210 546 A C 2.061 179.575 177.584 -0.117 0.000 1.174 546 A CA 0.842 52.729 52.037 -0.251 0.000 0.750 546 A CB -0.894 17.962 19.000 -0.239 0.000 0.780 546 A HN 0.539 nan 8.150 nan 0.000 0.478 547 V N -1.121 118.806 119.914 0.022 0.000 2.720 547 V HA -0.267 3.853 4.120 0.001 0.000 0.256 547 V C 1.965 178.077 176.094 0.031 0.000 1.082 547 V CA 2.257 64.502 62.300 -0.093 0.000 1.101 547 V CB -0.932 30.645 31.823 -0.411 0.000 0.693 547 V HN 0.734 nan 8.190 nan 0.000 0.479 548 Y N 1.756 122.048 120.300 -0.014 0.000 2.132 548 Y HA -0.341 4.210 4.550 0.001 0.000 0.280 548 Y C 2.487 178.399 175.900 0.020 0.000 1.193 548 Y CA 2.524 60.657 58.100 0.054 0.000 1.157 548 Y CB -0.189 38.317 38.460 0.076 0.000 0.966 548 Y HN 0.247 nan 8.280 nan 0.000 0.511 549 R N -0.278 120.177 120.500 -0.075 0.000 2.237 549 R HA -0.043 4.298 4.340 0.001 0.000 0.219 549 R C 2.380 178.587 176.300 -0.155 0.000 1.080 549 R CA 0.775 56.789 56.100 -0.144 0.000 0.995 549 R CB -0.419 29.780 30.300 -0.168 0.000 0.875 549 R HN 0.424 nan 8.270 nan 0.000 0.462 550 A N -0.395 122.320 122.820 -0.174 0.000 2.121 550 A HA -0.120 4.200 4.320 0.001 0.000 0.218 550 A C 1.229 178.590 177.584 -0.371 0.000 1.154 550 A CA 0.970 52.841 52.037 -0.277 0.000 0.679 550 A CB -0.262 18.518 19.000 -0.366 0.000 0.795 550 A HN 0.326 nan 8.150 nan 0.000 0.458 551 Y N -0.704 119.460 120.300 -0.228 0.000 2.503 551 Y HA 0.321 4.872 4.550 0.001 0.000 0.277 551 Y C 0.879 176.665 175.900 -0.190 0.000 1.102 551 Y CA -0.485 57.486 58.100 -0.216 0.000 1.261 551 Y CB 0.022 38.341 38.460 -0.236 0.000 1.096 551 Y HN 0.069 nan 8.280 nan 0.000 0.546 552 I N 1.514 122.021 120.570 -0.106 0.000 2.826 552 I HA -0.176 3.994 4.170 0.001 0.000 0.295 552 I C 0.878 177.012 176.117 0.027 0.000 1.213 552 I CA 0.584 61.851 61.300 -0.054 0.000 1.436 552 I CB 0.218 38.160 38.000 -0.097 0.000 1.348 552 I HN 0.289 nan 8.210 nan 0.000 0.570 553 H N 0.000 119.033 119.070 -0.061 0.000 2.539 553 H HA 0.000 4.556 4.556 0.001 0.000 0.296 553 H CA 0.000 56.024 56.048 -0.040 0.000 1.023 553 H CB 0.000 29.747 29.762 -0.026 0.000 1.292 553 H HN 0.000 nan 8.280 nan 0.000 0.496