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 1e0k_1_D DATA FIRST_RESID 262 DATA SEQUENCE PDGVVSALSL RERIREHLSS EESVGLLFSG CTGINDKTLG ARGGEVIMVT DATA SEQUENCE SGSGMGKSTF VRQQALQWGT AMGKKVGLAM LEESVEETAE DLIGLHNRVR DATA SEQUENCE LRQSDSLKRE IIENGKFDQW FDELFGNDTF HLYDSFAEAE TDRLLAKLAY DATA SEQUENCE MRSGLGCDVI ILDHISIVVS ASGESDERKM IDNLMTKLKG FAKSTGVVLV DATA SEQUENCE VICHLKNPDK GKAHEEGRPV SITDLRGSGA LRQLSDTIIA LERNQQGDMP DATA SEQUENCE NLVLVRILKC RFTGDTGIAG YMEYNKETGW LEPSSYSG 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 262 P HA 0.000 nan 4.420 nan 0.000 0.216 262 P C 0.000 177.298 177.300 -0.003 0.000 1.155 262 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 262 P CB 0.000 31.698 31.700 -0.002 0.000 0.726 263 D N 1.705 122.103 120.400 -0.004 0.000 2.493 263 D HA 0.449 5.089 4.640 0.000 0.000 0.235 263 D C 0.662 176.959 176.300 -0.006 0.000 1.117 263 D CA 0.006 54.004 54.000 -0.005 0.000 0.930 263 D CB 0.994 41.791 40.800 -0.004 0.000 1.010 263 D HN 0.469 nan 8.370 nan 0.000 0.514 264 G N 0.585 109.382 108.800 -0.006 0.000 4.804 264 G HA2 0.333 4.293 3.960 0.000 0.000 0.310 264 G HA3 0.333 4.293 3.960 0.000 0.000 0.310 264 G C -0.197 174.697 174.900 -0.009 0.000 1.389 264 G CA -0.317 44.778 45.100 -0.008 0.000 1.106 264 G HN 0.238 nan 8.290 nan 0.000 0.595 265 V N 1.548 121.457 119.914 -0.009 0.000 2.320 265 V HA 0.213 4.333 4.120 0.000 0.000 0.268 265 V C -0.063 176.025 176.094 -0.009 0.000 1.021 265 V CA -0.603 61.692 62.300 -0.009 0.000 0.813 265 V CB 1.274 33.092 31.823 -0.007 0.000 1.054 265 V HN 0.170 nan 8.190 nan 0.000 0.444 266 V N 3.126 123.033 119.914 -0.012 0.000 2.509 266 V HA 0.414 4.534 4.120 0.000 0.000 0.284 266 V C 0.824 176.911 176.094 -0.012 0.000 1.047 266 V CA -0.396 61.897 62.300 -0.012 0.000 0.952 266 V CB 1.952 33.766 31.823 -0.015 0.000 0.988 266 V HN 0.888 nan 8.190 nan 0.000 0.469 267 S N 3.438 119.132 115.700 -0.010 0.000 2.528 267 S HA 0.413 4.883 4.470 0.000 0.000 0.277 267 S C 1.301 175.895 174.600 -0.010 0.000 1.297 267 S CA -0.041 58.154 58.200 -0.009 0.000 1.052 267 S CB 1.407 64.603 63.200 -0.007 0.000 0.917 267 S HN 1.135 nan 8.310 nan 0.000 0.492 268 A N 3.441 126.256 122.820 -0.009 0.000 1.927 268 A HA -0.107 4.213 4.320 0.000 0.000 0.220 268 A C 2.016 179.595 177.584 -0.008 0.000 1.185 268 A CA 1.552 53.583 52.037 -0.009 0.000 0.639 268 A CB -0.958 18.037 19.000 -0.007 0.000 0.820 268 A HN 0.909 nan 8.150 nan 0.000 0.451 269 L N 0.291 121.510 121.223 -0.007 0.000 2.191 269 L HA -0.191 4.149 4.340 0.000 0.000 0.212 269 L C 2.798 179.664 176.870 -0.006 0.000 1.103 269 L CA 1.511 56.348 54.840 -0.006 0.000 0.769 269 L CB -0.253 41.803 42.059 -0.005 0.000 0.908 269 L HN 0.608 nan 8.230 nan 0.000 0.438 270 S N -0.236 115.459 115.700 -0.008 0.000 2.387 270 S HA -0.099 4.371 4.470 0.000 0.000 0.226 270 S C 1.677 176.271 174.600 -0.010 0.000 1.026 270 S CA 0.554 58.749 58.200 -0.008 0.000 0.972 270 S CB -0.532 62.663 63.200 -0.009 0.000 0.814 270 S HN 0.376 nan 8.310 nan 0.000 0.477 271 L N 2.078 123.294 121.223 -0.012 0.000 2.740 271 L HA -0.009 4.331 4.340 0.000 0.000 0.242 271 L C 2.463 179.327 176.870 -0.010 0.000 1.175 271 L CA 0.335 55.166 54.840 -0.014 0.000 0.859 271 L CB -0.859 41.189 42.059 -0.019 0.000 0.992 271 L HN 0.365 nan 8.230 nan 0.000 0.454 272 R N 1.054 121.550 120.500 -0.007 0.000 2.205 272 R HA -0.228 4.112 4.340 0.000 0.000 0.221 272 R C 2.042 178.340 176.300 -0.003 0.000 1.101 272 R CA 2.100 58.197 56.100 -0.005 0.000 0.869 272 R CB -0.186 30.111 30.300 -0.004 0.000 0.815 272 R HN 0.233 nan 8.270 nan 0.000 0.434 273 E N 0.492 120.690 120.200 -0.004 0.000 2.108 273 E HA -0.255 4.095 4.350 0.000 0.000 0.203 273 E C 2.126 178.725 176.600 -0.001 0.000 1.022 273 E CA 1.669 58.067 56.400 -0.003 0.000 0.823 273 E CB -0.395 29.302 29.700 -0.005 0.000 0.744 273 E HN 0.459 nan 8.360 nan 0.000 0.456 274 R N 0.127 120.624 120.500 -0.004 0.000 2.211 274 R HA -0.097 4.243 4.340 0.000 0.000 0.240 274 R C 2.476 178.787 176.300 0.018 0.000 1.144 274 R CA 0.890 56.988 56.100 -0.004 0.000 0.992 274 R CB -0.340 29.947 30.300 -0.023 0.000 0.869 274 R HN 0.283 nan 8.270 nan 0.000 0.462 275 I N -0.162 120.418 120.570 0.017 0.000 2.277 275 I HA -0.213 3.957 4.170 0.000 0.000 0.243 275 I C 2.740 178.877 176.117 0.033 0.000 1.094 275 I CA 0.812 62.138 61.300 0.043 0.000 1.393 275 I CB -0.308 37.706 38.000 0.024 0.000 1.078 275 I HN 0.107 nan 8.210 nan 0.000 0.417 276 R N 1.223 121.727 120.500 0.007 0.000 2.080 276 R HA -0.239 4.101 4.340 0.000 0.000 0.236 276 R C 2.366 178.656 176.300 -0.015 0.000 1.137 276 R CA 1.788 57.882 56.100 -0.010 0.000 0.943 276 R CB -0.255 30.039 30.300 -0.010 0.000 0.846 276 R HN 0.196 nan 8.270 nan 0.000 0.431 277 E N 0.386 120.586 120.200 0.000 0.000 2.035 277 E HA -0.281 4.069 4.350 0.000 0.000 0.204 277 E C 1.838 178.435 176.600 -0.005 0.000 1.025 277 E CA 2.092 58.492 56.400 -0.001 0.000 0.835 277 E CB -0.660 29.046 29.700 0.010 0.000 0.764 277 E HN 0.511 nan 8.360 nan 0.000 0.457 278 H N 0.238 119.253 119.070 -0.092 0.000 2.426 278 H HA -0.067 4.489 4.556 -0.000 0.000 0.298 278 H C 2.130 177.344 175.328 -0.190 0.000 1.107 278 H CA 1.644 57.610 56.048 -0.136 0.000 1.298 278 H CB -0.365 29.327 29.762 -0.117 0.000 1.377 278 H HN 0.123 nan 8.280 nan 0.000 0.519 279 L N 0.022 121.101 121.223 -0.239 0.000 2.395 279 L HA 0.000 4.340 4.340 0.000 0.000 0.218 279 L C 0.566 177.285 176.870 -0.252 0.000 1.130 279 L CA 0.706 55.367 54.840 -0.298 0.000 0.826 279 L CB -0.128 41.840 42.059 -0.151 0.000 0.941 279 L HN 0.272 nan 8.230 nan 0.000 0.451 280 S N -0.838 114.754 115.700 -0.180 0.000 2.592 280 S HA 0.403 4.873 4.470 0.000 0.000 0.305 280 S C 0.205 174.733 174.600 -0.121 0.000 1.118 280 S CA -0.525 57.606 58.200 -0.114 0.000 1.075 280 S CB 1.039 64.204 63.200 -0.058 0.000 1.107 280 S HN 0.191 nan 8.310 nan 0.000 0.503 281 S N 0.698 116.320 115.700 -0.129 0.000 4.221 281 S HA -0.100 4.370 4.470 0.000 0.000 0.464 281 S C -0.387 173.978 174.600 -0.391 0.000 0.832 281 S CA 0.477 58.665 58.200 -0.020 0.000 1.171 281 S CB -1.292 61.947 63.200 0.066 0.000 0.743 281 S HN 1.019 nan 8.310 nan 0.000 0.608 282 E N 0.999 120.198 120.200 -1.668 0.000 3.117 282 E HA 0.454 4.804 4.350 0.000 0.000 0.262 282 E C -0.069 170.385 176.600 -10.244 0.000 1.202 282 E CA -0.412 53.858 56.400 -3.551 0.000 0.853 282 E CB 0.492 29.153 29.700 -1.731 0.000 1.426 282 E HN 0.534 nan 8.360 nan 0.000 0.387 283 E N 0.362 105.679 120.200 -24.806 0.000 2.569 283 E HA 0.023 4.373 4.350 0.000 0.000 0.258 283 E C 0.649 175.619 176.600 -2.716 0.000 1.390 283 E CA 0.559 51.704 56.400 -8.757 0.000 1.049 283 E CB 0.438 28.185 29.700 -3.256 0.000 1.009 283 E HN 0.385 nan 8.360 nan 0.000 0.580 284 S N -0.729 114.975 115.700 0.006 0.000 2.442 284 S HA -0.055 4.415 4.470 0.000 0.000 0.236 284 S C 0.120 174.634 174.600 -0.142 0.000 1.007 284 S CA 0.449 58.649 58.200 -0.001 0.000 0.965 284 S CB 0.150 63.362 63.200 0.020 0.000 0.773 284 S HN 0.228 nan 8.310 nan 0.000 0.504 285 V N 0.375 120.206 119.914 -0.139 0.000 2.777 285 V HA 0.502 4.622 4.120 0.000 0.000 0.267 285 V C -0.221 175.783 176.094 -0.151 0.000 1.031 285 V CA -0.311 61.886 62.300 -0.172 0.000 0.921 285 V CB 0.994 32.745 31.823 -0.121 0.000 1.055 285 V HN 0.235 nan 8.190 nan 0.000 0.485 286 G N 3.731 112.419 108.800 -0.187 0.000 2.544 286 G HA2 0.685 4.645 3.960 0.000 0.000 0.313 286 G HA3 0.685 4.645 3.960 0.000 0.000 0.313 286 G C -1.037 173.696 174.900 -0.278 0.000 1.316 286 G CA -1.026 43.951 45.100 -0.204 0.000 0.944 286 G HN 0.727 nan 8.290 nan 0.000 0.489 287 L N 0.579 121.615 121.223 -0.312 0.000 2.975 287 L HA -0.195 4.145 4.340 0.000 0.000 0.550 287 L C -0.488 176.227 176.870 -0.259 0.000 1.001 287 L CA 0.204 54.785 54.840 -0.433 0.000 1.291 287 L CB -1.039 40.477 42.059 -0.905 0.000 1.434 287 L HN 0.549 nan 8.230 nan 0.000 0.696 288 L N 4.573 125.762 121.223 -0.058 0.000 2.325 288 L HA 0.659 4.999 4.340 0.000 0.000 0.278 288 L C 0.200 177.153 176.870 0.137 0.000 1.023 288 L CA -0.206 54.653 54.840 0.032 0.000 0.811 288 L CB 0.887 42.990 42.059 0.074 0.000 1.249 288 L HN 0.190 nan 8.230 nan 0.000 0.431 289 F N 0.154 120.247 119.950 0.239 0.000 2.471 289 F HA 0.372 4.899 4.527 0.000 0.000 0.353 289 F C 0.931 176.780 175.800 0.082 0.000 1.113 289 F CA 0.316 58.420 58.000 0.173 0.000 1.262 289 F CB 0.647 39.778 39.000 0.218 0.000 1.146 289 F HN 0.417 nan 8.300 nan 0.000 0.578 290 S N 0.273 116.050 115.700 0.130 0.000 2.621 290 S HA 0.689 5.159 4.470 0.000 0.000 0.302 290 S C 0.703 175.343 174.600 0.066 0.000 1.093 290 S CA -0.128 58.127 58.200 0.092 0.000 1.017 290 S CB 1.654 64.891 63.200 0.061 0.000 1.077 290 S HN 1.056 nan 8.310 nan 0.000 0.517 291 G N -0.354 108.520 108.800 0.123 0.000 2.307 291 G HA2 -0.175 3.785 3.960 0.000 0.000 0.210 291 G HA3 -0.175 3.785 3.960 0.000 0.000 0.210 291 G C 0.010 175.007 174.900 0.162 0.000 1.005 291 G CA 0.012 45.202 45.100 0.150 0.000 0.634 291 G HN 1.231 nan 8.290 nan 0.000 0.496 292 C N 2.026 121.427 119.300 0.169 0.000 3.097 292 C HA 0.601 5.061 4.460 0.000 0.000 0.422 292 C C 0.439 175.512 174.990 0.138 0.000 0.999 292 C CA 0.487 59.593 59.018 0.146 0.000 1.235 292 C CB 0.219 28.043 27.740 0.140 0.000 1.615 292 C HN 1.271 nan 8.230 nan 0.000 0.553 293 T N 2.177 116.796 114.554 0.109 0.000 2.913 293 T HA 0.627 4.977 4.350 0.000 0.000 0.297 293 T C 1.206 175.951 174.700 0.075 0.000 1.029 293 T CA 0.739 62.898 62.100 0.098 0.000 1.104 293 T CB 1.573 70.487 68.868 0.077 0.000 0.964 293 T HN 2.432 nan 8.240 nan 0.000 0.532 294 G N 1.425 110.262 108.800 0.061 0.000 2.436 294 G HA2 -0.226 3.734 3.960 0.000 0.000 0.204 294 G HA3 -0.226 3.734 3.960 0.000 0.000 0.204 294 G C 0.646 175.550 174.900 0.008 0.000 1.026 294 G CA 0.120 45.239 45.100 0.032 0.000 0.658 294 G HN 0.651 nan 8.290 nan 0.000 0.499 295 I N 2.116 122.691 120.570 0.009 0.000 2.252 295 I HA 0.042 4.212 4.170 0.000 0.000 0.245 295 I C 2.241 178.369 176.117 0.018 0.000 1.102 295 I CA 2.004 63.261 61.300 -0.071 0.000 1.385 295 I CB -0.730 37.188 38.000 -0.138 0.000 1.064 295 I HN 0.438 nan 8.210 nan 0.000 0.414 296 N N 0.225 119.001 118.700 0.126 0.000 2.188 296 N HA -0.179 4.561 4.740 0.000 0.000 0.184 296 N C 1.176 176.726 175.510 0.066 0.000 1.018 296 N CA 1.025 54.168 53.050 0.155 0.000 0.858 296 N CB -0.031 38.550 38.487 0.158 0.000 0.989 296 N HN 0.318 nan 8.380 nan 0.000 0.426 297 D N 0.653 121.080 120.400 0.046 0.000 2.219 297 D HA -0.056 4.584 4.640 0.000 0.000 0.205 297 D C 0.911 177.221 176.300 0.016 0.000 0.970 297 D CA 1.144 55.159 54.000 0.026 0.000 0.851 297 D CB 0.104 40.920 40.800 0.026 0.000 0.943 297 D HN 0.251 nan 8.370 nan 0.000 0.488 298 K N -0.577 119.829 120.400 0.011 0.000 2.399 298 K HA 0.123 4.443 4.320 0.000 0.000 0.204 298 K C 1.047 177.653 176.600 0.011 0.000 1.023 298 K CA 0.339 56.629 56.287 0.005 0.000 1.127 298 K CB 1.034 33.524 32.500 -0.015 0.000 0.856 298 K HN 0.132 nan 8.250 nan 0.000 0.514 299 T N -3.289 111.273 114.554 0.015 0.000 3.211 299 T HA 0.107 4.457 4.350 0.000 0.000 0.261 299 T C 0.410 175.073 174.700 -0.062 0.000 0.880 299 T CA -0.334 61.779 62.100 0.022 0.000 0.903 299 T CB 0.111 69.030 68.868 0.086 0.000 1.264 299 T HN 0.052 nan 8.240 nan 0.000 0.532 300 L N 1.731 122.936 121.223 -0.030 0.000 3.512 300 L HA 0.103 4.443 4.340 0.000 0.000 0.446 300 L C 1.013 177.819 176.870 -0.107 0.000 1.290 300 L CA 0.449 55.221 54.840 -0.114 0.000 0.871 300 L CB -2.019 39.860 42.059 -0.300 0.000 1.767 300 L HN 1.191 nan 8.230 nan 0.000 0.855 301 G N -1.160 107.697 108.800 0.095 0.000 2.645 301 G HA2 0.210 4.170 3.960 0.000 0.000 0.239 301 G HA3 0.210 4.170 3.960 0.000 0.000 0.239 301 G C -0.100 174.821 174.900 0.035 0.000 1.331 301 G CA -0.255 44.863 45.100 0.030 0.000 0.890 301 G HN 1.598 nan 8.290 nan 0.000 0.572 302 A N -0.433 122.293 122.820 -0.158 0.000 2.365 302 A HA 0.899 5.219 4.320 0.000 0.000 0.318 302 A C 0.074 177.570 177.584 -0.146 0.000 1.091 302 A CA -0.273 51.720 52.037 -0.074 0.000 0.763 302 A CB 1.697 20.664 19.000 -0.054 0.000 1.248 302 A HN 0.945 nan 8.150 nan 0.000 0.442 303 R N 0.386 120.857 120.500 -0.048 0.000 2.573 303 R HA 0.576 4.916 4.340 0.000 0.000 0.272 303 R C 0.827 177.101 176.300 -0.043 0.000 1.009 303 R CA 0.278 56.362 56.100 -0.027 0.000 1.059 303 R CB 0.980 31.353 30.300 0.122 0.000 1.112 303 R HN 0.912 nan 8.270 nan 0.000 0.517 304 G N -0.551 108.215 108.800 -0.057 0.000 2.483 304 G HA2 0.381 4.341 3.960 0.000 0.000 0.248 304 G HA3 0.381 4.341 3.960 0.000 0.000 0.248 304 G C 0.787 175.661 174.900 -0.043 0.000 1.248 304 G CA 0.115 45.169 45.100 -0.077 0.000 0.838 304 G HN 0.682 nan 8.290 nan 0.000 0.566 305 G N 0.600 109.354 108.800 -0.076 0.000 2.304 305 G HA2 -0.272 3.688 3.960 0.000 0.000 0.252 305 G HA3 -0.272 3.688 3.960 0.000 0.000 0.252 305 G C 0.490 175.374 174.900 -0.027 0.000 1.014 305 G CA 0.733 45.795 45.100 -0.064 0.000 0.619 305 G HN 0.824 nan 8.290 nan 0.000 0.525 306 E N -0.369 119.836 120.200 0.007 0.000 2.371 306 E HA 0.521 4.871 4.350 0.000 0.000 0.257 306 E C -0.333 176.292 176.600 0.042 0.000 1.134 306 E CA -0.310 56.121 56.400 0.052 0.000 0.919 306 E CB 1.367 31.127 29.700 0.101 0.000 1.025 306 E HN 0.127 nan 8.360 nan 0.000 0.438 307 V N 4.706 124.663 119.914 0.071 0.000 2.325 307 V HA 0.170 4.290 4.120 0.000 0.000 0.280 307 V C -0.574 175.586 176.094 0.110 0.000 1.016 307 V CA -0.723 61.623 62.300 0.077 0.000 0.818 307 V CB 0.741 32.599 31.823 0.059 0.000 1.019 307 V HN 0.493 nan 8.190 nan 0.000 0.434 308 I N 5.127 125.789 120.570 0.152 0.000 2.496 308 I HA 0.349 4.519 4.170 0.000 0.000 0.285 308 I C 0.094 176.293 176.117 0.137 0.000 1.080 308 I CA -0.308 61.108 61.300 0.194 0.000 1.404 308 I CB 0.883 39.087 38.000 0.340 0.000 1.403 308 I HN 0.550 nan 8.210 nan 0.000 0.539 309 M N 7.456 127.107 119.600 0.085 0.000 2.078 309 M HA 0.442 4.922 4.480 0.000 0.000 0.320 309 M C -1.088 175.202 176.300 -0.016 0.000 0.969 309 M CA -0.310 55.010 55.300 0.033 0.000 0.929 309 M CB 1.187 33.795 32.600 0.013 0.000 1.504 309 M HN 0.277 nan 8.290 nan 0.000 0.419 310 V N 3.481 123.379 119.914 -0.027 0.000 2.417 310 V HA 0.820 4.940 4.120 0.000 0.000 0.291 310 V C -0.101 175.909 176.094 -0.141 0.000 1.024 310 V CA -0.532 61.708 62.300 -0.100 0.000 0.861 310 V CB 1.568 33.363 31.823 -0.047 0.000 0.985 310 V HN 0.844 nan 8.190 nan 0.000 0.436 311 T N 2.531 116.975 114.554 -0.184 0.000 2.864 311 T HA 0.839 5.189 4.350 0.000 0.000 0.299 311 T C -0.801 173.769 174.700 -0.216 0.000 1.166 311 T CA 0.337 62.319 62.100 -0.198 0.000 1.007 311 T CB 1.955 70.727 68.868 -0.159 0.000 1.219 311 T HN 1.444 nan 8.240 nan 0.000 0.506 312 S N 0.657 116.231 115.700 -0.209 0.000 2.688 312 S HA 0.590 5.060 4.470 0.000 0.000 0.266 312 S C 0.181 174.684 174.600 -0.163 0.000 1.061 312 S CA -0.300 57.764 58.200 -0.227 0.000 0.844 312 S CB 0.096 63.178 63.200 -0.196 0.000 1.103 312 S HN 1.387 nan 8.310 nan 0.000 0.471 313 G N 0.668 109.358 108.800 -0.184 0.000 2.716 313 G HA2 0.424 4.384 3.960 0.000 0.000 0.251 313 G HA3 0.424 4.384 3.960 0.000 0.000 0.251 313 G C -0.002 174.928 174.900 0.050 0.000 1.224 313 G CA -0.082 45.016 45.100 -0.004 0.000 0.891 313 G HN 1.067 nan 8.290 nan 0.000 0.561 314 S N -0.420 115.336 115.700 0.093 0.000 2.488 314 S HA 0.434 4.904 4.470 0.000 0.000 0.278 314 S C 1.160 175.781 174.600 0.036 0.000 1.259 314 S CA 0.956 59.203 58.200 0.079 0.000 1.061 314 S CB 0.167 63.393 63.200 0.043 0.000 0.910 314 S HN 1.993 nan 8.310 nan 0.000 0.491 315 G N 4.432 113.250 108.800 0.030 0.000 2.212 315 G HA2 -0.224 3.736 3.960 0.000 0.000 0.255 315 G HA3 -0.224 3.736 3.960 0.000 0.000 0.255 315 G C 0.342 175.211 174.900 -0.052 0.000 1.062 315 G CA 0.431 45.525 45.100 -0.011 0.000 0.815 315 G HN 0.674 nan 8.290 nan 0.000 0.497 316 M N -0.805 118.761 119.600 -0.057 0.000 2.331 316 M HA 0.379 4.859 4.480 0.000 0.000 0.266 316 M C 1.714 177.948 176.300 -0.111 0.000 1.055 316 M CA 1.201 56.447 55.300 -0.090 0.000 1.048 316 M CB 0.901 33.451 32.600 -0.084 0.000 1.460 316 M HN 1.159 nan 8.290 nan 0.000 0.519 317 G N 0.724 109.470 108.800 -0.090 0.000 2.148 317 G HA2 -0.140 3.820 3.960 0.000 0.000 0.120 317 G HA3 -0.140 3.820 3.960 0.000 0.000 0.120 317 G C 0.585 175.474 174.900 -0.019 0.000 1.034 317 G CA -0.237 44.824 45.100 -0.065 0.000 0.710 317 G HN 0.327 nan 8.290 nan 0.000 0.495 318 K N 0.532 120.903 120.400 -0.048 0.000 2.057 318 K HA 0.018 4.338 4.320 0.000 0.000 0.206 318 K C 2.503 179.113 176.600 0.017 0.000 1.050 318 K CA 1.626 57.881 56.287 -0.054 0.000 0.935 318 K CB -0.136 32.289 32.500 -0.125 0.000 0.715 318 K HN 0.278 nan 8.250 nan 0.000 0.439 319 S N 0.470 116.173 115.700 0.006 0.000 2.371 319 S HA -0.075 4.395 4.470 0.000 0.000 0.224 319 S C 2.021 176.623 174.600 0.003 0.000 1.029 319 S CA 1.398 59.608 58.200 0.016 0.000 0.978 319 S CB -0.189 63.024 63.200 0.023 0.000 0.833 319 S HN 0.307 nan 8.310 nan 0.000 0.466 320 T N 1.811 116.366 114.554 0.002 0.000 2.821 320 T HA -0.004 4.346 4.350 0.000 0.000 0.267 320 T C 1.416 176.098 174.700 -0.030 0.000 1.046 320 T CA 0.981 63.071 62.100 -0.017 0.000 1.139 320 T CB -0.342 68.537 68.868 0.019 0.000 0.871 320 T HN 0.420 nan 8.240 nan 0.000 0.454 321 F N 1.748 121.638 119.950 -0.100 0.000 2.060 321 F HA -0.024 4.503 4.527 0.000 0.000 0.295 321 F C 2.214 177.930 175.800 -0.140 0.000 1.120 321 F CA 0.782 58.720 58.000 -0.104 0.000 1.205 321 F CB -0.628 38.325 39.000 -0.079 0.000 0.986 321 F HN -0.136 nan 8.300 nan 0.000 0.470 322 V N 0.844 120.825 119.914 0.112 0.000 2.867 322 V HA -0.235 3.885 4.120 0.000 0.000 0.260 322 V C 2.478 178.449 176.094 -0.205 0.000 1.099 322 V CA 1.963 64.248 62.300 -0.026 0.000 1.122 322 V CB -0.751 31.137 31.823 0.109 0.000 0.708 322 V HN 0.322 nan 8.190 nan 0.000 0.490 323 R N -0.956 119.418 120.500 -0.210 0.000 2.127 323 R HA -0.056 4.284 4.340 0.000 0.000 0.217 323 R C 2.336 178.403 176.300 -0.388 0.000 1.074 323 R CA 0.856 56.809 56.100 -0.244 0.000 0.991 323 R CB -0.030 30.156 30.300 -0.189 0.000 0.895 323 R HN 0.523 nan 8.270 nan 0.000 0.450 324 Q N -0.168 119.338 119.800 -0.489 0.000 2.084 324 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 324 Q C 1.935 177.577 176.000 -0.596 0.000 0.978 324 Q CA 1.598 57.032 55.803 -0.615 0.000 0.844 324 Q CB 0.156 28.515 28.738 -0.630 0.000 0.898 324 Q HN 0.169 nan 8.270 nan 0.000 0.426 325 Q N -0.087 119.247 119.800 -0.777 0.000 2.061 325 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 325 Q C 1.889 177.299 176.000 -0.982 0.000 0.984 325 Q CA 1.779 56.857 55.803 -1.209 0.000 0.846 325 Q CB -0.637 27.138 28.738 -1.605 0.000 0.902 325 Q HN 0.456 nan 8.270 nan 0.000 0.421 326 A N 0.271 122.770 122.820 -0.534 0.000 1.873 326 A HA -0.229 4.091 4.320 0.000 0.000 0.218 326 A C 1.994 179.611 177.584 0.054 0.000 1.193 326 A CA 1.705 53.689 52.037 -0.089 0.000 0.629 326 A CB -0.989 17.972 19.000 -0.065 0.000 0.826 326 A HN 0.379 nan 8.150 nan 0.000 0.447 327 L N -0.703 120.417 121.223 -0.171 0.000 1.933 327 L HA -0.231 4.109 4.340 0.000 0.000 0.220 327 L C 2.495 179.400 176.870 0.058 0.000 1.078 327 L CA 2.835 57.600 54.840 -0.124 0.000 0.773 327 L CB -1.227 40.661 42.059 -0.285 0.000 0.890 327 L HN 0.493 nan 8.230 nan 0.000 0.434 328 Q N -0.915 118.866 119.800 -0.031 0.000 2.012 328 Q HA -0.278 4.062 4.340 0.000 0.000 0.211 328 Q C 1.982 178.094 176.000 0.185 0.000 1.009 328 Q CA 2.834 58.678 55.803 0.068 0.000 0.866 328 Q CB -0.751 27.978 28.738 -0.014 0.000 0.945 328 Q HN 0.583 nan 8.270 nan 0.000 0.414 329 W N -0.727 120.574 121.300 0.001 0.000 2.290 329 W HA -0.113 4.547 4.660 -0.000 0.000 0.318 329 W C 2.010 178.504 176.519 -0.041 0.000 1.248 329 W CA 1.549 58.878 57.345 -0.027 0.000 1.263 329 W CB -1.336 28.101 29.460 -0.037 0.000 1.147 329 W HN 0.390 nan 8.180 nan 0.000 0.494 330 G N -2.079 106.855 108.800 0.224 0.000 3.314 330 G HA2 0.173 4.133 3.960 0.000 0.000 0.238 330 G HA3 0.173 4.133 3.960 0.000 0.000 0.238 330 G C 1.030 175.831 174.900 -0.165 0.000 1.184 330 G CA 0.864 45.878 45.100 -0.144 0.000 0.806 330 G HN 0.188 nan 8.290 nan 0.000 0.536 331 T N -0.017 114.555 114.554 0.031 0.000 3.447 331 T HA 0.334 4.684 4.350 0.000 0.000 0.218 331 T C 2.688 177.406 174.700 0.030 0.000 0.972 331 T CA 0.770 62.881 62.100 0.019 0.000 1.264 331 T CB -0.298 68.606 68.868 0.060 0.000 1.284 331 T HN 0.139 nan 8.240 nan 0.000 0.361 332 A N 1.211 124.071 122.820 0.067 0.000 1.877 332 A HA 0.092 4.412 4.320 0.000 0.000 0.216 332 A C 1.842 179.447 177.584 0.034 0.000 1.186 332 A CA 1.527 53.597 52.037 0.054 0.000 0.620 332 A CB -0.648 18.395 19.000 0.072 0.000 0.822 332 A HN 0.493 nan 8.150 nan 0.000 0.443 333 M N -0.223 119.406 119.600 0.048 0.000 2.549 333 M HA 0.252 4.732 4.480 0.000 0.000 0.273 333 M C 0.915 177.199 176.300 -0.026 0.000 1.213 333 M CA 0.368 55.674 55.300 0.009 0.000 0.976 333 M CB 0.327 32.935 32.600 0.013 0.000 1.457 333 M HN 0.427 nan 8.290 nan 0.000 0.485 334 G N 2.209 110.990 108.800 -0.032 0.000 2.242 334 G HA2 -0.230 3.730 3.960 0.000 0.000 0.265 334 G HA3 -0.230 3.730 3.960 0.000 0.000 0.265 334 G C -0.166 174.679 174.900 -0.091 0.000 0.832 334 G CA 0.456 45.512 45.100 -0.073 0.000 1.181 334 G HN 0.336 nan 8.290 nan 0.000 0.428 335 K N 0.255 120.600 120.400 -0.092 0.000 2.208 335 K HA 0.360 4.680 4.320 0.000 0.000 0.247 335 K C 0.393 176.933 176.600 -0.100 0.000 0.953 335 K CA -0.921 55.308 56.287 -0.097 0.000 0.837 335 K CB 1.707 34.139 32.500 -0.114 0.000 1.131 335 K HN 0.243 nan 8.250 nan 0.000 0.431 336 K N 1.737 122.094 120.400 -0.071 0.000 2.262 336 K HA 0.186 4.506 4.320 0.000 0.000 0.288 336 K C -0.369 176.262 176.600 0.052 0.000 1.090 336 K CA -0.282 55.992 56.287 -0.023 0.000 0.918 336 K CB 0.503 32.992 32.500 -0.019 0.000 1.139 336 K HN 0.204 nan 8.250 nan 0.000 0.462 337 V N 2.402 122.380 119.914 0.106 0.000 2.498 337 V HA 0.252 4.372 4.120 0.000 0.000 0.279 337 V C 0.777 177.043 176.094 0.288 0.000 1.048 337 V CA -0.686 61.761 62.300 0.244 0.000 0.967 337 V CB 1.479 33.543 31.823 0.401 0.000 0.988 337 V HN 0.835 nan 8.190 nan 0.000 0.473 338 G N 5.250 114.195 108.800 0.242 0.000 2.335 338 G HA2 0.644 4.604 3.960 0.000 0.000 0.316 338 G HA3 0.644 4.604 3.960 0.000 0.000 0.316 338 G C -0.912 174.127 174.900 0.231 0.000 1.129 338 G CA -0.520 44.722 45.100 0.237 0.000 0.899 338 G HN 0.586 nan 8.290 nan 0.000 0.448 339 L N 1.727 123.090 121.223 0.234 0.000 2.322 339 L HA 0.698 5.038 4.340 0.000 0.000 0.281 339 L C 0.202 177.197 176.870 0.208 0.000 1.014 339 L CA -0.983 53.976 54.840 0.198 0.000 0.815 339 L CB 2.306 44.469 42.059 0.172 0.000 1.247 339 L HN 0.603 nan 8.230 nan 0.000 0.421 340 A N 5.277 128.203 122.820 0.177 0.000 2.943 340 A HA 0.570 4.890 4.320 0.000 0.000 0.327 340 A C -0.435 177.237 177.584 0.147 0.000 1.141 340 A CA -0.508 51.636 52.037 0.179 0.000 0.773 340 A CB 0.520 19.566 19.000 0.077 0.000 1.143 340 A HN 0.563 nan 8.150 nan 0.000 0.463 341 M N 4.039 123.749 119.600 0.183 0.000 2.754 341 M HA 0.209 4.689 4.480 0.000 0.000 0.327 341 M C 0.512 176.929 176.300 0.194 0.000 1.288 341 M CA -0.091 55.305 55.300 0.159 0.000 1.324 341 M CB -0.254 32.426 32.600 0.135 0.000 1.169 341 M HN 0.633 nan 8.290 nan 0.000 0.494 342 L N -0.225 121.094 121.223 0.159 0.000 2.551 342 L HA -0.111 4.229 4.340 0.000 0.000 0.230 342 L C 1.374 178.358 176.870 0.190 0.000 1.163 342 L CA 1.036 55.975 54.840 0.164 0.000 0.826 342 L CB -0.564 41.512 42.059 0.028 0.000 0.943 342 L HN 0.606 nan 8.230 nan 0.000 0.452 343 E N 0.330 120.649 120.200 0.198 0.000 2.501 343 E HA 0.081 4.431 4.350 0.000 0.000 0.201 343 E C -0.039 176.739 176.600 0.297 0.000 1.016 343 E CA -0.077 56.489 56.400 0.277 0.000 0.920 343 E CB 0.613 30.416 29.700 0.172 0.000 1.023 343 E HN 0.592 nan 8.360 nan 0.000 0.474 344 E N -0.350 119.986 120.200 0.225 0.000 2.372 344 E HA 0.263 4.613 4.350 0.000 0.000 0.279 344 E C -0.745 175.889 176.600 0.057 0.000 0.946 344 E CA -0.953 55.495 56.400 0.081 0.000 0.769 344 E CB 1.088 30.825 29.700 0.062 0.000 1.230 344 E HN -0.031 nan 8.360 nan 0.000 0.442 345 S N 0.879 116.556 115.700 -0.039 0.000 2.549 345 S HA 0.019 4.489 4.470 0.000 0.000 0.286 345 S C 1.607 176.215 174.600 0.013 0.000 1.314 345 S CA -0.198 57.985 58.200 -0.028 0.000 1.062 345 S CB 0.975 64.127 63.200 -0.080 0.000 0.865 345 S HN 0.902 nan 8.310 nan 0.000 0.498 346 V N 0.556 120.484 119.914 0.022 0.000 2.453 346 V HA -0.225 3.895 4.120 0.000 0.000 0.252 346 V C 2.340 178.447 176.094 0.022 0.000 1.068 346 V CA 1.889 64.206 62.300 0.028 0.000 1.070 346 V CB -1.360 30.471 31.823 0.013 0.000 0.664 346 V HN 0.934 nan 8.190 nan 0.000 0.461 347 E N 0.699 120.907 120.200 0.013 0.000 2.208 347 E HA -0.187 4.163 4.350 0.000 0.000 0.193 347 E C 1.997 178.623 176.600 0.044 0.000 0.988 347 E CA 1.353 57.771 56.400 0.029 0.000 0.828 347 E CB -0.242 29.462 29.700 0.007 0.000 0.763 347 E HN 0.783 nan 8.360 nan 0.000 0.478 348 E N 0.729 120.942 120.200 0.021 0.000 2.046 348 E HA -0.119 4.231 4.350 0.000 0.000 0.190 348 E C 2.275 178.899 176.600 0.039 0.000 0.982 348 E CA 1.697 58.111 56.400 0.022 0.000 0.800 348 E CB -0.106 29.592 29.700 -0.003 0.000 0.756 348 E HN 0.319 nan 8.360 nan 0.000 0.449 349 T N -0.045 114.534 114.554 0.040 0.000 2.821 349 T HA -0.088 4.262 4.350 0.000 0.000 0.267 349 T C 2.015 176.746 174.700 0.051 0.000 1.046 349 T CA 1.337 63.459 62.100 0.036 0.000 1.139 349 T CB -0.145 68.750 68.868 0.044 0.000 0.871 349 T HN 0.146 nan 8.240 nan 0.000 0.454 350 A N 1.233 124.105 122.820 0.086 0.000 1.883 350 A HA -0.127 4.193 4.320 0.000 0.000 0.217 350 A C 2.314 180.036 177.584 0.229 0.000 1.186 350 A CA 2.121 54.271 52.037 0.187 0.000 0.624 350 A CB -1.078 18.008 19.000 0.144 0.000 0.822 350 A HN 0.763 nan 8.150 nan 0.000 0.444 351 E N -0.307 119.991 120.200 0.164 0.000 2.049 351 E HA -0.259 4.091 4.350 0.000 0.000 0.198 351 E C 1.483 178.141 176.600 0.096 0.000 1.007 351 E CA 1.528 58.020 56.400 0.155 0.000 0.809 351 E CB -0.172 29.588 29.700 0.101 0.000 0.749 351 E HN 0.585 nan 8.360 nan 0.000 0.450 352 D N 0.367 120.791 120.400 0.040 0.000 2.104 352 D HA -0.182 4.458 4.640 0.000 0.000 0.194 352 D C 2.219 178.472 176.300 -0.077 0.000 0.994 352 D CA 0.977 54.965 54.000 -0.020 0.000 0.830 352 D CB -0.274 40.501 40.800 -0.042 0.000 0.959 352 D HN 0.258 nan 8.370 nan 0.000 0.452 353 L N 0.648 121.814 121.223 -0.095 0.000 2.042 353 L HA -0.179 4.161 4.340 0.000 0.000 0.210 353 L C 2.623 179.382 176.870 -0.184 0.000 1.076 353 L CA 0.804 55.510 54.840 -0.223 0.000 0.749 353 L CB -0.345 41.530 42.059 -0.306 0.000 0.893 353 L HN 0.041 nan 8.230 nan 0.000 0.432 354 I N -0.370 120.177 120.570 -0.038 0.000 2.133 354 I HA -0.197 3.973 4.170 0.000 0.000 0.238 354 I C 2.689 178.780 176.117 -0.044 0.000 1.074 354 I CA 1.542 62.855 61.300 0.022 0.000 1.342 354 I CB -1.002 37.161 38.000 0.272 0.000 1.053 354 I HN 0.271 nan 8.210 nan 0.000 0.404 355 G N 1.070 109.868 108.800 -0.004 0.000 2.440 355 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 355 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 355 G C 1.634 176.480 174.900 -0.089 0.000 1.154 355 G CA 0.632 45.694 45.100 -0.064 0.000 0.767 355 G HN 0.196 nan 8.290 nan 0.000 0.552 356 L N 0.333 121.505 121.223 -0.086 0.000 1.971 356 L HA -0.139 4.201 4.340 0.000 0.000 0.215 356 L C 2.462 179.403 176.870 0.118 0.000 1.072 356 L CA 2.707 57.478 54.840 -0.115 0.000 0.758 356 L CB -1.284 40.585 42.059 -0.316 0.000 0.889 356 L HN 0.505 nan 8.230 nan 0.000 0.433 357 H N -0.704 118.307 119.070 -0.099 0.000 2.289 357 H HA -0.221 4.335 4.556 0.000 0.000 0.294 357 H C 0.984 176.242 175.328 -0.116 0.000 1.095 357 H CA 1.878 57.885 56.048 -0.068 0.000 1.256 357 H CB 0.151 29.781 29.762 -0.220 0.000 1.359 357 H HN 0.431 nan 8.280 nan 0.000 0.487 358 N N 0.818 119.312 118.700 -0.344 0.000 2.416 358 N HA -0.000 4.740 4.740 0.000 0.000 0.215 358 N C -0.569 174.748 175.510 -0.322 0.000 1.208 358 N CA -0.042 52.647 53.050 -0.602 0.000 0.834 358 N CB 0.182 37.847 38.487 -1.370 0.000 1.072 358 N HN 0.235 nan 8.380 nan 0.000 0.472 359 R N -0.828 119.640 120.500 -0.052 0.000 3.188 359 R HA -0.144 4.196 4.340 0.000 0.000 0.247 359 R C -0.994 175.301 176.300 -0.009 0.000 0.918 359 R CA 0.495 56.624 56.100 0.049 0.000 0.629 359 R CB -2.781 27.439 30.300 -0.133 0.000 1.087 359 R HN 0.136 nan 8.270 nan 0.000 0.462 360 V N -2.751 117.156 119.914 -0.013 0.000 3.216 360 V HA 0.510 4.630 4.120 0.000 0.000 0.302 360 V C 0.349 176.446 176.094 0.005 0.000 1.286 360 V CA -1.303 60.987 62.300 -0.016 0.000 1.048 360 V CB 2.705 34.505 31.823 -0.038 0.000 1.081 360 V HN 0.153 nan 8.190 nan 0.000 0.442 361 R N 1.329 121.844 120.500 0.025 0.000 3.256 361 R HA 0.337 4.677 4.340 0.000 0.000 0.263 361 R C 0.503 176.839 176.300 0.060 0.000 1.388 361 R CA -0.504 55.619 56.100 0.039 0.000 1.580 361 R CB 0.713 31.040 30.300 0.044 0.000 1.255 361 R HN 0.720 nan 8.270 nan 0.000 0.640 362 L N 1.390 122.657 121.223 0.072 0.000 2.447 362 L HA -0.141 4.199 4.340 0.000 0.000 0.225 362 L C 2.280 179.203 176.870 0.087 0.000 1.148 362 L CA 1.770 56.676 54.840 0.110 0.000 0.808 362 L CB -0.429 41.722 42.059 0.154 0.000 0.928 362 L HN 0.347 nan 8.230 nan 0.000 0.448 363 R N -1.476 119.063 120.500 0.066 0.000 2.064 363 R HA -0.053 4.287 4.340 0.000 0.000 0.221 363 R C 1.715 178.043 176.300 0.047 0.000 1.136 363 R CA 0.494 56.625 56.100 0.052 0.000 0.980 363 R CB -0.017 30.310 30.300 0.044 0.000 0.876 363 R HN 0.219 nan 8.270 nan 0.000 0.437 364 Q N 0.202 120.033 119.800 0.052 0.000 2.547 364 Q HA 0.053 4.393 4.340 0.000 0.000 0.217 364 Q C -0.539 175.489 176.000 0.047 0.000 0.978 364 Q CA 0.496 56.328 55.803 0.049 0.000 0.962 364 Q CB 0.445 29.218 28.738 0.057 0.000 0.990 364 Q HN 0.008 nan 8.270 nan 0.000 0.538 365 S N -0.598 115.132 115.700 0.051 0.000 2.652 365 S HA 0.194 4.664 4.470 0.000 0.000 0.252 365 S C -0.571 174.057 174.600 0.047 0.000 1.219 365 S CA -0.696 57.535 58.200 0.051 0.000 1.151 365 S CB 0.436 63.675 63.200 0.064 0.000 1.080 365 S HN 0.094 nan 8.310 nan 0.000 0.481 366 D N 1.605 122.024 120.400 0.033 0.000 2.371 366 D HA -0.039 4.601 4.640 0.000 0.000 0.221 366 D C 1.958 178.272 176.300 0.023 0.000 0.986 366 D CA 1.206 55.220 54.000 0.023 0.000 0.899 366 D CB 0.362 41.170 40.800 0.014 0.000 0.902 366 D HN 0.577 nan 8.370 nan 0.000 0.530 367 S N -0.473 115.245 115.700 0.030 0.000 2.404 367 S HA 0.006 4.476 4.470 0.000 0.000 0.223 367 S C 1.904 176.528 174.600 0.040 0.000 1.040 367 S CA -0.055 58.162 58.200 0.028 0.000 0.957 367 S CB -0.408 62.809 63.200 0.029 0.000 0.826 367 S HN 0.223 nan 8.310 nan 0.000 0.491 368 L N 1.021 122.281 121.223 0.062 0.000 2.201 368 L HA -0.002 4.338 4.340 0.000 0.000 0.212 368 L C 2.472 179.402 176.870 0.100 0.000 1.105 368 L CA 1.334 56.233 54.840 0.098 0.000 0.775 368 L CB -0.283 41.856 42.059 0.135 0.000 0.913 368 L HN 0.391 nan 8.230 nan 0.000 0.440 369 K N -0.609 119.836 120.400 0.075 0.000 2.031 369 K HA -0.197 4.123 4.320 0.000 0.000 0.205 369 K C 2.168 178.774 176.600 0.009 0.000 1.049 369 K CA 0.973 57.293 56.287 0.055 0.000 0.939 369 K CB -0.170 32.347 32.500 0.029 0.000 0.717 369 K HN 0.218 nan 8.250 nan 0.000 0.438 370 R N 1.531 122.032 120.500 0.002 0.000 2.073 370 R HA -0.155 4.185 4.340 0.000 0.000 0.234 370 R C 1.774 178.064 176.300 -0.017 0.000 1.134 370 R CA 1.420 57.511 56.100 -0.016 0.000 0.952 370 R CB -0.024 30.271 30.300 -0.009 0.000 0.850 370 R HN 0.190 nan 8.270 nan 0.000 0.433 371 E N 1.108 121.307 120.200 -0.001 0.000 2.017 371 E HA -0.271 4.079 4.350 0.000 0.000 0.220 371 E C 2.054 178.626 176.600 -0.046 0.000 1.032 371 E CA 2.189 58.583 56.400 -0.011 0.000 0.888 371 E CB -0.683 29.026 29.700 0.015 0.000 0.801 371 E HN 0.594 nan 8.360 nan 0.000 0.503 372 I N -1.059 119.468 120.570 -0.071 0.000 2.399 372 I HA -0.240 3.930 4.170 0.000 0.000 0.254 372 I C 2.432 178.504 176.117 -0.075 0.000 1.146 372 I CA 1.375 62.574 61.300 -0.167 0.000 1.412 372 I CB -0.386 37.419 38.000 -0.324 0.000 1.076 372 I HN 0.043 nan 8.210 nan 0.000 0.432 373 I N 1.145 121.687 120.570 -0.046 0.000 2.286 373 I HA -0.170 4.000 4.170 0.000 0.000 0.245 373 I C 2.611 178.708 176.117 -0.033 0.000 1.104 373 I CA 1.402 62.675 61.300 -0.045 0.000 1.397 373 I CB -0.186 37.750 38.000 -0.108 0.000 1.072 373 I HN 0.320 nan 8.210 nan 0.000 0.417 374 E N 0.975 121.151 120.200 -0.040 0.000 2.021 374 E HA -0.182 4.168 4.350 0.000 0.000 0.189 374 E C 1.559 178.138 176.600 -0.035 0.000 0.980 374 E CA 1.237 57.617 56.400 -0.033 0.000 0.803 374 E CB -0.395 29.288 29.700 -0.029 0.000 0.766 374 E HN 0.551 nan 8.360 nan 0.000 0.449 375 N N 0.708 119.380 118.700 -0.047 0.000 2.626 375 N HA -0.098 4.642 4.740 0.000 0.000 0.193 375 N C 1.073 176.539 175.510 -0.073 0.000 1.213 375 N CA 0.899 53.916 53.050 -0.056 0.000 0.914 375 N CB 0.275 38.725 38.487 -0.062 0.000 0.994 375 N HN 0.258 nan 8.380 nan 0.000 0.447 376 G N 1.205 109.967 108.800 -0.064 0.000 2.168 376 G HA2 -0.331 3.629 3.960 0.000 0.000 0.263 376 G HA3 -0.331 3.629 3.960 0.000 0.000 0.263 376 G C 0.765 175.587 174.900 -0.131 0.000 0.977 376 G CA 0.586 45.649 45.100 -0.060 0.000 0.659 376 G HN 0.489 nan 8.290 nan 0.000 0.533 377 K N -0.981 119.262 120.400 -0.261 0.000 2.486 377 K HA 0.197 4.517 4.320 0.000 0.000 0.194 377 K C 1.915 178.153 176.600 -0.605 0.000 1.033 377 K CA 0.552 56.510 56.287 -0.548 0.000 1.004 377 K CB -0.103 31.873 32.500 -0.874 0.000 0.798 377 K HN 0.433 nan 8.250 nan 0.000 0.495 378 F N 2.732 122.466 119.950 -0.360 0.000 2.039 378 F HA -0.205 4.322 4.527 0.000 0.000 0.294 378 F C 1.655 177.485 175.800 0.050 0.000 1.130 378 F CA 1.606 59.533 58.000 -0.121 0.000 1.189 378 F CB -0.305 38.669 39.000 -0.043 0.000 0.983 378 F HN 0.010 nan 8.300 nan 0.000 0.471 379 D N 0.074 120.313 120.400 -0.268 0.000 2.158 379 D HA -0.248 4.392 4.640 0.000 0.000 0.197 379 D C 2.160 178.396 176.300 -0.107 0.000 0.995 379 D CA 1.508 55.343 54.000 -0.274 0.000 0.846 379 D CB -0.390 40.367 40.800 -0.072 0.000 0.941 379 D HN 0.524 nan 8.370 nan 0.000 0.456 380 Q N -0.398 119.342 119.800 -0.101 0.000 1.967 380 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 380 Q C 2.242 178.319 176.000 0.128 0.000 0.985 380 Q CA 1.322 57.113 55.803 -0.021 0.000 0.839 380 Q CB -0.016 28.657 28.738 -0.109 0.000 0.906 380 Q HN 0.301 nan 8.270 nan 0.000 0.423 381 W N -0.063 121.233 121.300 -0.006 0.000 2.335 381 W HA -0.218 4.442 4.660 0.000 0.000 0.311 381 W C 2.121 178.639 176.519 -0.001 0.000 1.213 381 W CA 0.622 57.969 57.345 0.004 0.000 1.274 381 W CB -1.401 28.088 29.460 0.048 0.000 1.148 381 W HN 0.270 nan 8.180 nan 0.000 0.498 382 F N 1.871 121.838 119.950 0.029 0.000 2.091 382 F HA -0.296 4.231 4.527 0.000 0.000 0.299 382 F C 2.076 177.936 175.800 0.100 0.000 1.103 382 F CA 2.452 60.449 58.000 -0.005 0.000 1.228 382 F CB -0.444 38.300 39.000 -0.427 0.000 0.984 382 F HN -0.255 nan 8.300 nan 0.000 0.477 383 D N 0.080 120.606 120.400 0.210 0.000 2.084 383 D HA -0.171 4.469 4.640 0.000 0.000 0.196 383 D C 2.229 178.551 176.300 0.037 0.000 0.985 383 D CA 1.206 55.282 54.000 0.128 0.000 0.826 383 D CB -0.568 40.325 40.800 0.154 0.000 0.978 383 D HN 0.315 nan 8.370 nan 0.000 0.456 384 E N 0.401 120.649 120.200 0.080 0.000 2.187 384 E HA -0.177 4.173 4.350 0.000 0.000 0.199 384 E C 2.013 178.665 176.600 0.087 0.000 1.004 384 E CA 0.478 56.934 56.400 0.093 0.000 0.813 384 E CB -0.110 29.668 29.700 0.131 0.000 0.736 384 E HN 0.233 nan 8.360 nan 0.000 0.468 385 L N -1.040 120.167 121.223 -0.027 0.000 2.121 385 L HA 0.021 4.361 4.340 0.000 0.000 0.200 385 L C 1.834 178.507 176.870 -0.328 0.000 1.132 385 L CA 1.320 55.987 54.840 -0.288 0.000 0.782 385 L CB -0.847 40.854 42.059 -0.597 0.000 0.940 385 L HN -0.097 nan 8.230 nan 0.000 0.458 386 F N 0.920 120.728 119.950 -0.236 0.000 2.771 386 F HA 0.150 4.677 4.527 0.000 0.000 0.299 386 F C 2.284 177.962 175.800 -0.204 0.000 1.177 386 F CA 0.574 58.431 58.000 -0.239 0.000 1.450 386 F CB -1.595 37.063 39.000 -0.570 0.000 1.114 386 F HN 0.244 nan 8.300 nan 0.000 0.587 387 G N 0.813 109.593 108.800 -0.032 0.000 2.513 387 G HA2 -0.351 3.609 3.960 0.000 0.000 0.219 387 G HA3 -0.351 3.609 3.960 0.000 0.000 0.219 387 G C 1.342 176.246 174.900 0.006 0.000 1.160 387 G CA 1.033 46.138 45.100 0.008 0.000 0.767 387 G HN 0.333 nan 8.290 nan 0.000 0.571 388 N N 0.710 119.392 118.700 -0.029 0.000 2.485 388 N HA 0.180 4.920 4.740 0.000 0.000 0.199 388 N C 0.231 175.716 175.510 -0.042 0.000 1.236 388 N CA 0.619 53.644 53.050 -0.042 0.000 0.852 388 N CB -0.087 38.352 38.487 -0.080 0.000 1.018 388 N HN 0.458 nan 8.380 nan 0.000 0.457 389 D N -0.846 119.544 120.400 -0.016 0.000 2.810 389 D HA -0.213 4.427 4.640 0.000 0.000 0.224 389 D C 0.725 177.024 176.300 -0.001 0.000 1.222 389 D CA 1.219 55.220 54.000 0.000 0.000 0.698 389 D CB -0.554 40.289 40.800 0.073 0.000 0.961 389 D HN 0.477 nan 8.370 nan 0.000 0.403 390 T N -2.335 112.107 114.554 -0.186 0.000 3.071 390 T HA 0.183 4.533 4.350 0.000 0.000 0.239 390 T C 0.825 175.334 174.700 -0.318 0.000 0.997 390 T CA -0.236 61.687 62.100 -0.296 0.000 1.134 390 T CB -0.093 68.393 68.868 -0.637 0.000 0.928 390 T HN 0.139 nan 8.240 nan 0.000 0.453 391 F N 2.879 122.778 119.950 -0.085 0.000 2.412 391 F HA 0.527 5.054 4.527 -0.000 0.000 0.348 391 F C 0.986 176.503 175.800 -0.472 0.000 1.102 391 F CA -0.763 57.191 58.000 -0.076 0.000 1.196 391 F CB 0.363 39.428 39.000 0.107 0.000 1.144 391 F HN 0.215 nan 8.300 nan 0.000 0.541 392 H N 3.184 122.406 119.070 0.254 0.000 2.930 392 H HA 0.700 5.256 4.556 0.000 0.000 0.371 392 H C -1.270 174.154 175.328 0.161 0.000 1.169 392 H CA -0.851 55.288 56.048 0.151 0.000 1.157 392 H CB 2.220 32.035 29.762 0.088 0.000 1.789 392 H HN 0.409 nan 8.280 nan 0.000 0.547 393 L N 1.187 122.541 121.223 0.218 0.000 2.434 393 L HA 0.276 4.616 4.340 0.000 0.000 0.260 393 L C -0.583 176.415 176.870 0.214 0.000 0.983 393 L CA -1.028 53.934 54.840 0.203 0.000 0.820 393 L CB 1.320 43.462 42.059 0.138 0.000 1.361 393 L HN 0.461 nan 8.230 nan 0.000 0.410 394 Y N 0.672 121.045 120.300 0.122 0.000 2.326 394 Y HA 0.502 5.053 4.550 0.000 0.000 0.333 394 Y C -0.534 175.422 175.900 0.093 0.000 1.240 394 Y CA 0.131 58.297 58.100 0.109 0.000 1.365 394 Y CB 1.034 39.554 38.460 0.100 0.000 1.289 394 Y HN 0.708 nan 8.280 nan 0.000 0.548 395 D N 2.704 122.675 120.400 -0.715 0.000 2.863 395 D HA 0.426 5.066 4.640 0.000 0.000 0.245 395 D C -0.772 175.209 176.300 -0.532 0.000 1.211 395 D CA 0.001 53.749 54.000 -0.420 0.000 0.888 395 D CB 1.951 42.628 40.800 -0.206 0.000 1.483 395 D HN 0.622 nan 8.370 nan 0.000 0.533 396 S N 2.699 118.293 115.700 -0.177 0.000 7.127 396 S HA 0.110 4.580 4.470 0.000 0.000 0.065 396 S C -0.311 174.417 174.600 0.213 0.000 1.490 396 S CA 0.575 58.761 58.200 -0.023 0.000 1.002 396 S CB -0.945 62.233 63.200 -0.036 0.000 1.227 396 S HN 0.739 nan 8.310 nan 0.000 0.549 397 F N 0.322 120.315 119.950 0.072 0.000 1.984 397 F HA -0.072 4.455 4.527 0.000 0.000 0.463 397 F C -0.157 175.673 175.800 0.050 0.000 0.525 397 F CA 1.294 59.330 58.000 0.060 0.000 1.992 397 F CB -1.390 37.627 39.000 0.029 0.000 2.756 397 F HN 0.610 nan 8.300 nan 0.000 0.243 398 A N 2.413 125.270 122.820 0.062 0.000 2.650 398 A HA 0.477 4.797 4.320 0.000 0.000 0.320 398 A C 0.411 177.991 177.584 -0.007 0.000 1.466 398 A CA 0.182 52.216 52.037 -0.005 0.000 1.099 398 A CB -0.404 18.620 19.000 0.040 0.000 1.136 398 A HN 0.363 nan 8.150 nan 0.000 0.532 399 E N 0.797 120.942 120.200 -0.091 0.000 2.396 399 E HA -0.140 4.210 4.350 0.000 0.000 0.348 399 E C 0.416 177.017 176.600 0.001 0.000 0.669 399 E CA 0.914 57.273 56.400 -0.068 0.000 1.277 399 E CB -0.109 29.540 29.700 -0.085 0.000 0.570 399 E HN 0.748 nan 8.360 nan 0.000 0.433 400 A N 4.220 127.045 122.820 0.009 0.000 2.290 400 A HA 0.215 4.535 4.320 0.000 0.000 0.310 400 A C 0.336 177.903 177.584 -0.028 0.000 1.202 400 A CA -0.628 51.421 52.037 0.021 0.000 0.837 400 A CB 1.060 20.039 19.000 -0.035 0.000 1.139 400 A HN 0.616 nan 8.150 nan 0.000 0.509 401 E N 1.379 121.571 120.200 -0.014 0.000 2.369 401 E HA 0.148 4.498 4.350 0.000 0.000 0.255 401 E C 0.527 177.105 176.600 -0.037 0.000 1.172 401 E CA 0.080 56.467 56.400 -0.022 0.000 0.932 401 E CB 0.808 30.502 29.700 -0.010 0.000 1.040 401 E HN 0.653 nan 8.360 nan 0.000 0.454 402 T N 2.313 116.850 114.554 -0.029 0.000 2.588 402 T HA -0.168 4.182 4.350 0.000 0.000 0.261 402 T C 1.134 175.811 174.700 -0.038 0.000 1.069 402 T CA 1.876 63.958 62.100 -0.030 0.000 1.172 402 T CB -0.391 68.469 68.868 -0.014 0.000 0.863 402 T HN 0.480 nan 8.240 nan 0.000 0.408 403 D N 0.170 120.552 120.400 -0.029 0.000 2.092 403 D HA -0.078 4.562 4.640 0.000 0.000 0.193 403 D C 2.308 178.582 176.300 -0.043 0.000 0.994 403 D CA 1.001 54.980 54.000 -0.036 0.000 0.828 403 D CB -0.173 40.612 40.800 -0.025 0.000 0.963 403 D HN 0.062 nan 8.370 nan 0.000 0.450 404 R N 0.192 120.675 120.500 -0.028 0.000 2.143 404 R HA -0.188 4.152 4.340 0.000 0.000 0.239 404 R C 2.100 178.386 176.300 -0.024 0.000 1.126 404 R CA 1.265 57.358 56.100 -0.011 0.000 0.927 404 R CB -1.044 29.261 30.300 0.009 0.000 0.860 404 R HN 0.219 nan 8.270 nan 0.000 0.433 405 L N 0.205 121.386 121.223 -0.069 0.000 1.970 405 L HA -0.127 4.213 4.340 0.000 0.000 0.212 405 L C 2.117 178.915 176.870 -0.120 0.000 1.071 405 L CA 1.834 56.586 54.840 -0.147 0.000 0.751 405 L CB -0.893 41.053 42.059 -0.190 0.000 0.889 405 L HN 0.336 nan 8.230 nan 0.000 0.432 406 L N -0.216 120.938 121.223 -0.116 0.000 2.089 406 L HA -0.269 4.071 4.340 0.000 0.000 0.213 406 L C 2.624 179.347 176.870 -0.244 0.000 1.079 406 L CA 1.853 56.584 54.840 -0.183 0.000 0.758 406 L CB -0.986 40.983 42.059 -0.151 0.000 0.891 406 L HN 0.448 nan 8.230 nan 0.000 0.433 407 A N -0.382 122.354 122.820 -0.139 0.000 1.865 407 A HA -0.256 4.064 4.320 0.000 0.000 0.217 407 A C 2.323 179.880 177.584 -0.045 0.000 1.191 407 A CA 2.041 54.016 52.037 -0.103 0.000 0.623 407 A CB -0.431 18.535 19.000 -0.056 0.000 0.826 407 A HN 0.402 nan 8.150 nan 0.000 0.444 408 K N -0.256 120.157 120.400 0.021 0.000 2.057 408 K HA -0.024 4.296 4.320 0.000 0.000 0.207 408 K C 1.895 178.576 176.600 0.135 0.000 1.049 408 K CA 1.357 57.734 56.287 0.150 0.000 0.931 408 K CB -0.486 32.165 32.500 0.253 0.000 0.714 408 K HN 0.465 nan 8.250 nan 0.000 0.440 409 L N 0.799 122.031 121.223 0.014 0.000 2.081 409 L HA -0.229 4.111 4.340 0.000 0.000 0.212 409 L C 2.626 179.475 176.870 -0.036 0.000 1.080 409 L CA 1.241 56.093 54.840 0.019 0.000 0.754 409 L CB -0.714 41.331 42.059 -0.024 0.000 0.893 409 L HN 0.242 nan 8.230 nan 0.000 0.433 410 A N -0.885 121.769 122.820 -0.276 0.000 1.929 410 A HA -0.246 4.074 4.320 0.000 0.000 0.216 410 A C 2.175 179.785 177.584 0.043 0.000 1.176 410 A CA 1.082 52.930 52.037 -0.315 0.000 0.628 410 A CB -0.742 18.004 19.000 -0.422 0.000 0.816 410 A HN 0.461 nan 8.150 nan 0.000 0.444 411 Y N 0.430 120.701 120.300 -0.048 0.000 2.352 411 Y HA -0.110 4.440 4.550 0.000 0.000 0.292 411 Y C 2.104 178.016 175.900 0.020 0.000 1.136 411 Y CA 1.646 59.744 58.100 -0.003 0.000 1.227 411 Y CB -0.339 38.124 38.460 0.006 0.000 0.991 411 Y HN 0.286 nan 8.280 nan 0.000 0.545 412 M N -0.825 118.772 119.600 -0.004 0.000 2.319 412 M HA -0.087 4.393 4.480 0.000 0.000 0.265 412 M C 2.105 178.372 176.300 -0.054 0.000 1.068 412 M CA 1.494 56.747 55.300 -0.078 0.000 1.118 412 M CB -0.128 32.519 32.600 0.079 0.000 1.395 412 M HN 0.072 nan 8.290 nan 0.000 0.435 413 R N 0.162 120.701 120.500 0.066 0.000 2.112 413 R HA 0.101 4.441 4.340 0.000 0.000 0.216 413 R C 1.768 178.093 176.300 0.042 0.000 1.080 413 R CA 1.593 57.755 56.100 0.105 0.000 0.996 413 R CB -0.246 30.244 30.300 0.317 0.000 0.902 413 R HN 0.112 nan 8.270 nan 0.000 0.449 414 S N -0.911 114.814 115.700 0.041 0.000 2.444 414 S HA 0.208 4.678 4.470 0.000 0.000 0.223 414 S C 1.768 176.340 174.600 -0.046 0.000 1.054 414 S CA 0.443 58.659 58.200 0.026 0.000 0.947 414 S CB -0.342 62.905 63.200 0.079 0.000 0.850 414 S HN 0.523 nan 8.310 nan 0.000 0.527 415 G N 2.336 111.069 108.800 -0.113 0.000 2.453 415 G HA2 -0.106 3.854 3.960 0.000 0.000 0.215 415 G HA3 -0.106 3.854 3.960 0.000 0.000 0.215 415 G C 1.190 175.865 174.900 -0.375 0.000 1.201 415 G CA 0.763 45.700 45.100 -0.272 0.000 0.784 415 G HN 0.415 nan 8.290 nan 0.000 0.545 416 L N 0.268 121.183 121.223 -0.512 0.000 2.477 416 L HA 0.292 4.632 4.340 0.000 0.000 0.220 416 L C 1.629 178.325 176.870 -0.290 0.000 1.106 416 L CA 0.390 54.967 54.840 -0.440 0.000 0.851 416 L CB -0.524 41.159 42.059 -0.626 0.000 0.994 416 L HN 0.398 nan 8.230 nan 0.000 0.462 417 G N 1.023 109.705 108.800 -0.198 0.000 2.417 417 G HA2 -0.223 3.737 3.960 0.000 0.000 0.291 417 G HA3 -0.223 3.737 3.960 0.000 0.000 0.291 417 G C -0.110 174.728 174.900 -0.103 0.000 1.094 417 G CA -0.259 44.770 45.100 -0.118 0.000 1.146 417 G HN 0.284 nan 8.290 nan 0.000 0.519 418 C N 0.544 119.799 119.300 -0.075 0.000 2.398 418 C HA 0.528 4.988 4.460 0.000 0.000 0.364 418 C C 1.558 176.526 174.990 -0.036 0.000 1.219 418 C CA -0.387 58.610 59.018 -0.036 0.000 2.312 418 C CB 1.209 28.959 27.740 0.017 0.000 2.428 418 C HN 0.684 nan 8.230 nan 0.000 0.564 419 D N 0.355 120.725 120.400 -0.050 0.000 2.259 419 D HA 0.057 4.697 4.640 0.000 0.000 0.216 419 D C 0.126 176.364 176.300 -0.103 0.000 0.961 419 D CA 1.294 55.236 54.000 -0.097 0.000 0.878 419 D CB 0.262 40.977 40.800 -0.142 0.000 1.009 419 D HN 0.322 nan 8.370 nan 0.000 0.490 420 V N 2.388 122.275 119.914 -0.046 0.000 2.604 420 V HA 0.327 4.447 4.120 0.000 0.000 0.305 420 V C -0.204 175.969 176.094 0.131 0.000 1.043 420 V CA -0.764 61.545 62.300 0.016 0.000 0.888 420 V CB 2.759 34.627 31.823 0.075 0.000 0.995 420 V HN -0.041 nan 8.190 nan 0.000 0.429 421 I N 5.021 125.676 120.570 0.143 0.000 2.530 421 I HA 0.537 4.707 4.170 0.000 0.000 0.297 421 I C -0.609 175.625 176.117 0.195 0.000 1.011 421 I CA -0.630 60.777 61.300 0.178 0.000 1.107 421 I CB 2.154 40.265 38.000 0.185 0.000 1.285 421 I HN 0.370 nan 8.210 nan 0.000 0.436 422 I N 6.325 127.009 120.570 0.189 0.000 2.418 422 I HA 0.290 4.460 4.170 0.000 0.000 0.287 422 I C -0.686 175.513 176.117 0.137 0.000 1.008 422 I CA -0.740 60.659 61.300 0.166 0.000 1.104 422 I CB 1.941 40.031 38.000 0.150 0.000 1.264 422 I HN 0.246 nan 8.210 nan 0.000 0.438 423 L N 6.798 128.094 121.223 0.122 0.000 2.301 423 L HA 0.476 4.816 4.340 0.000 0.000 0.278 423 L C -0.435 176.494 176.870 0.099 0.000 1.022 423 L CA -0.130 54.769 54.840 0.098 0.000 0.854 423 L CB 0.856 42.968 42.059 0.088 0.000 1.226 423 L HN 0.414 nan 8.230 nan 0.000 0.429 424 D N 4.737 125.201 120.400 0.107 0.000 2.277 424 D HA 0.227 4.867 4.640 0.000 0.000 0.249 424 D C -0.347 176.076 176.300 0.204 0.000 1.134 424 D CA 0.707 54.782 54.000 0.125 0.000 0.863 424 D CB 0.266 41.141 40.800 0.125 0.000 1.143 424 D HN 0.612 nan 8.370 nan 0.000 0.458 425 H N 3.252 122.339 119.070 0.027 0.000 3.779 425 H HA -0.195 4.362 4.556 0.000 0.000 0.326 425 H C -1.067 174.298 175.328 0.062 0.000 0.891 425 H CA 0.115 56.200 56.048 0.061 0.000 0.974 425 H CB -0.963 28.891 29.762 0.153 0.000 1.425 425 H HN 0.588 nan 8.280 nan 0.000 0.346 426 I N 4.879 125.591 120.570 0.238 0.000 2.325 426 I HA 0.200 4.370 4.170 0.000 0.000 0.285 426 I C 0.032 176.281 176.117 0.219 0.000 1.128 426 I CA 0.490 61.904 61.300 0.190 0.000 1.261 426 I CB -0.082 37.972 38.000 0.090 0.000 1.529 426 I HN 0.478 nan 8.210 nan 0.000 0.557 427 S N 4.508 120.429 115.700 0.367 0.000 2.699 427 S HA 0.316 4.786 4.470 0.000 0.000 0.277 427 S C 0.652 175.355 174.600 0.171 0.000 1.062 427 S CA -0.213 58.157 58.200 0.284 0.000 1.116 427 S CB 0.305 63.767 63.200 0.437 0.000 0.977 427 S HN 0.399 nan 8.310 nan 0.000 0.498 428 I N 4.752 125.378 120.570 0.093 0.000 2.624 428 I HA 0.003 4.173 4.170 0.000 0.000 0.307 428 I C 1.605 177.707 176.117 -0.025 0.000 1.191 428 I CA -0.267 60.988 61.300 -0.075 0.000 1.708 428 I CB -0.121 37.741 38.000 -0.230 0.000 1.521 428 I HN 0.160 nan 8.210 nan 0.000 0.805 429 V N 3.915 123.827 119.914 -0.004 0.000 2.251 429 V HA -0.024 4.096 4.120 0.000 0.000 0.237 429 V C 1.203 177.284 176.094 -0.023 0.000 1.040 429 V CA 0.345 62.642 62.300 -0.004 0.000 1.005 429 V CB -0.524 31.305 31.823 0.009 0.000 0.645 429 V HN 0.435 nan 8.190 nan 0.000 0.458 430 V N 0.685 120.584 119.914 -0.025 0.000 6.104 430 V HA -0.113 4.007 4.120 0.000 0.000 0.260 430 V C -0.035 176.047 176.094 -0.019 0.000 0.610 430 V CA 1.052 63.335 62.300 -0.028 0.000 0.645 430 V CB -2.442 29.358 31.823 -0.040 0.000 0.494 430 V HN 1.166 nan 8.190 nan 0.000 0.545 431 S N 1.196 116.889 115.700 -0.013 0.000 2.547 431 S HA 0.789 5.259 4.470 0.000 0.000 0.270 431 S C 0.394 174.990 174.600 -0.006 0.000 1.150 431 S CA 0.352 58.546 58.200 -0.010 0.000 0.850 431 S CB 2.072 65.268 63.200 -0.008 0.000 1.118 431 S HN 2.349 nan 8.310 nan 0.000 0.461 432 A N 2.819 125.635 122.820 -0.006 0.000 1.775 432 A HA -0.031 4.289 4.320 0.000 0.000 0.240 432 A C 0.589 178.171 177.584 -0.003 0.000 1.191 432 A CA 1.102 53.137 52.037 -0.004 0.000 0.763 432 A CB -2.134 16.864 19.000 -0.002 0.000 1.139 432 A HN 1.751 nan 8.150 nan 0.000 0.305 433 S N 0.639 116.336 115.700 -0.005 0.000 2.564 433 S HA 0.624 5.094 4.470 0.000 0.000 0.278 433 S C 1.294 175.892 174.600 -0.003 0.000 1.333 433 S CA 0.273 58.470 58.200 -0.005 0.000 1.048 433 S CB 1.622 64.818 63.200 -0.007 0.000 0.900 433 S HN 2.318 nan 8.310 nan 0.000 0.505 434 G N 1.675 110.474 108.800 -0.002 0.000 2.425 434 G HA2 -0.100 3.860 3.960 0.000 0.000 0.177 434 G HA3 -0.100 3.860 3.960 0.000 0.000 0.177 434 G C -0.555 174.345 174.900 -0.001 0.000 0.999 434 G CA -0.574 44.525 45.100 -0.002 0.000 0.723 434 G HN 0.705 nan 8.290 nan 0.000 0.491 435 E N 2.332 122.532 120.200 0.000 0.000 2.073 435 E HA 0.505 4.855 4.350 0.000 0.000 0.269 435 E C 0.762 177.363 176.600 0.002 0.000 0.917 435 E CA 0.078 56.479 56.400 0.001 0.000 0.757 435 E CB 1.478 31.179 29.700 0.002 0.000 1.111 435 E HN 0.523 nan 8.360 nan 0.000 0.410 436 S N 3.208 118.909 115.700 0.002 0.000 2.516 436 S HA -0.180 4.290 4.470 0.000 0.000 0.276 436 S C 0.141 174.743 174.600 0.004 0.000 1.339 436 S CA -0.328 57.874 58.200 0.002 0.000 1.013 436 S CB 0.175 63.376 63.200 0.002 0.000 0.820 436 S HN 0.579 nan 8.310 nan 0.000 0.512 437 D N 1.437 121.839 120.400 0.004 0.000 4.755 437 D HA -0.136 4.504 4.640 0.000 0.000 0.197 437 D C 0.556 176.861 176.300 0.008 0.000 1.031 437 D CA 1.152 55.156 54.000 0.006 0.000 1.058 437 D CB -0.482 40.321 40.800 0.006 0.000 0.992 437 D HN 0.749 nan 8.370 nan 0.000 0.549 438 E N 1.870 122.076 120.200 0.010 0.000 2.495 438 E HA -0.173 4.177 4.350 0.000 0.000 0.204 438 E C 1.448 178.058 176.600 0.017 0.000 1.163 438 E CA 0.218 56.626 56.400 0.013 0.000 0.922 438 E CB 0.088 29.797 29.700 0.016 0.000 0.918 438 E HN 0.423 nan 8.360 nan 0.000 0.537 439 R N 0.603 121.112 120.500 0.014 0.000 2.237 439 R HA -0.053 4.287 4.340 0.000 0.000 0.219 439 R C 2.133 178.442 176.300 0.015 0.000 1.080 439 R CA 0.620 56.729 56.100 0.015 0.000 0.995 439 R CB 0.062 30.369 30.300 0.012 0.000 0.875 439 R HN -0.075 nan 8.270 nan 0.000 0.462 440 K N 0.406 120.814 120.400 0.013 0.000 2.202 440 K HA 0.079 4.399 4.320 0.000 0.000 0.201 440 K C 1.923 178.532 176.600 0.015 0.000 1.051 440 K CA 0.678 56.973 56.287 0.013 0.000 0.977 440 K CB 0.202 32.708 32.500 0.010 0.000 0.792 440 K HN -0.004 nan 8.250 nan 0.000 0.469 441 M N 0.974 120.583 119.600 0.015 0.000 2.110 441 M HA -0.222 4.258 4.480 0.000 0.000 0.257 441 M C 2.368 178.681 176.300 0.022 0.000 1.071 441 M CA 1.398 56.707 55.300 0.016 0.000 1.096 441 M CB -1.363 31.247 32.600 0.015 0.000 1.300 441 M HN 0.097 nan 8.290 nan 0.000 0.411 442 I N 1.215 121.801 120.570 0.027 0.000 2.151 442 I HA -0.308 3.862 4.170 0.000 0.000 0.243 442 I C 1.862 177.997 176.117 0.029 0.000 1.080 442 I CA 1.957 63.277 61.300 0.033 0.000 1.339 442 I CB -0.509 37.512 38.000 0.035 0.000 1.039 442 I HN 0.248 nan 8.210 nan 0.000 0.409 443 D N 0.311 120.726 120.400 0.024 0.000 2.078 443 D HA -0.218 4.422 4.640 0.000 0.000 0.193 443 D C 2.010 178.324 176.300 0.023 0.000 0.990 443 D CA 1.379 55.392 54.000 0.022 0.000 0.827 443 D CB -0.797 40.013 40.800 0.017 0.000 0.975 443 D HN 0.419 nan 8.370 nan 0.000 0.451 444 N N 0.762 119.475 118.700 0.021 0.000 2.043 444 N HA -0.147 4.593 4.740 0.000 0.000 0.193 444 N C 2.016 177.542 175.510 0.026 0.000 1.037 444 N CA 0.649 53.711 53.050 0.021 0.000 0.851 444 N CB -0.373 38.123 38.487 0.016 0.000 1.027 444 N HN 0.089 nan 8.380 nan 0.000 0.422 445 L N 1.299 122.539 121.223 0.027 0.000 2.013 445 L HA -0.123 4.217 4.340 0.000 0.000 0.212 445 L C 2.339 179.236 176.870 0.045 0.000 1.073 445 L CA 1.625 56.485 54.840 0.033 0.000 0.753 445 L CB -0.801 41.276 42.059 0.031 0.000 0.890 445 L HN 0.203 nan 8.230 nan 0.000 0.432 446 M N -0.566 119.060 119.600 0.042 0.000 2.202 446 M HA -0.179 4.301 4.480 0.000 0.000 0.262 446 M C 2.192 178.522 176.300 0.049 0.000 1.063 446 M CA 2.164 57.492 55.300 0.047 0.000 1.097 446 M CB -1.258 31.364 32.600 0.038 0.000 1.382 446 M HN 0.681 nan 8.290 nan 0.000 0.413 447 T N -2.269 112.311 114.554 0.043 0.000 2.770 447 T HA -0.116 4.234 4.350 0.000 0.000 0.263 447 T C 1.894 176.630 174.700 0.059 0.000 1.039 447 T CA 0.981 63.106 62.100 0.043 0.000 1.142 447 T CB -0.297 68.591 68.868 0.032 0.000 0.868 447 T HN 0.299 nan 8.240 nan 0.000 0.435 448 K N 0.875 121.313 120.400 0.063 0.000 2.063 448 K HA 0.063 4.383 4.320 0.000 0.000 0.208 448 K C 2.335 179.018 176.600 0.138 0.000 1.048 448 K CA 1.312 57.649 56.287 0.083 0.000 0.928 448 K CB -0.482 32.053 32.500 0.058 0.000 0.713 448 K HN 0.332 nan 8.250 nan 0.000 0.442 449 L N 0.595 121.894 121.223 0.128 0.000 2.046 449 L HA -0.187 4.153 4.340 0.000 0.000 0.208 449 L C 2.408 179.353 176.870 0.125 0.000 1.077 449 L CA 1.044 55.986 54.840 0.170 0.000 0.747 449 L CB -0.269 41.864 42.059 0.123 0.000 0.896 449 L HN 0.064 nan 8.230 nan 0.000 0.432 450 K N 0.473 120.920 120.400 0.080 0.000 2.228 450 K HA -0.029 4.291 4.320 0.000 0.000 0.202 450 K C 1.758 178.381 176.600 0.039 0.000 1.051 450 K CA 1.139 57.453 56.287 0.044 0.000 0.960 450 K CB -0.437 32.086 32.500 0.038 0.000 0.743 450 K HN 0.190 nan 8.250 nan 0.000 0.458 451 G N 0.442 109.286 108.800 0.074 0.000 2.556 451 G HA2 -0.249 3.711 3.960 0.000 0.000 0.215 451 G HA3 -0.249 3.711 3.960 0.000 0.000 0.215 451 G C 1.355 176.316 174.900 0.103 0.000 1.258 451 G CA 0.687 45.835 45.100 0.080 0.000 0.811 451 G HN 0.377 nan 8.290 nan 0.000 0.557 452 F N 2.896 122.858 119.950 0.020 0.000 2.111 452 F HA -0.168 4.359 4.527 0.000 0.000 0.300 452 F C 2.656 178.469 175.800 0.023 0.000 1.088 452 F CA 1.496 59.509 58.000 0.021 0.000 1.243 452 F CB -0.675 38.339 39.000 0.024 0.000 0.996 452 F HN 0.235 nan 8.300 nan 0.000 0.483 453 A N 0.143 122.728 122.820 -0.392 0.000 1.908 453 A HA -0.242 4.078 4.320 0.000 0.000 0.218 453 A C 2.389 179.804 177.584 -0.283 0.000 1.181 453 A CA 2.010 53.757 52.037 -0.484 0.000 0.627 453 A CB -0.885 17.988 19.000 -0.211 0.000 0.818 453 A HN 0.541 nan 8.150 nan 0.000 0.445 454 K N 0.110 120.429 120.400 -0.134 0.000 2.031 454 K HA -0.106 4.214 4.320 0.000 0.000 0.205 454 K C 2.160 178.725 176.600 -0.059 0.000 1.049 454 K CA 1.581 57.826 56.287 -0.070 0.000 0.939 454 K CB -0.167 32.319 32.500 -0.023 0.000 0.717 454 K HN 0.587 nan 8.250 nan 0.000 0.438 455 S N -0.493 115.184 115.700 -0.037 0.000 2.481 455 S HA -0.088 4.382 4.470 0.000 0.000 0.231 455 S C 1.707 176.304 174.600 -0.004 0.000 0.996 455 S CA 1.274 59.474 58.200 0.001 0.000 0.942 455 S CB -0.202 63.028 63.200 0.050 0.000 0.768 455 S HN 0.514 nan 8.310 nan 0.000 0.520 456 T N -3.295 111.217 114.554 -0.069 0.000 3.000 456 T HA 0.521 4.871 4.350 0.000 0.000 0.248 456 T C 1.619 176.261 174.700 -0.096 0.000 1.034 456 T CA 0.542 62.607 62.100 -0.058 0.000 1.060 456 T CB -0.244 68.583 68.868 -0.068 0.000 0.983 456 T HN 1.097 nan 8.240 nan 0.000 0.482 457 G N 1.086 109.801 108.800 -0.142 0.000 2.137 457 G HA2 -0.184 3.776 3.960 0.000 0.000 0.237 457 G HA3 -0.184 3.776 3.960 0.000 0.000 0.237 457 G C 0.068 174.883 174.900 -0.141 0.000 1.002 457 G CA 0.046 45.078 45.100 -0.114 0.000 0.702 457 G HN 0.905 nan 8.290 nan 0.000 0.515 458 V N 0.943 120.727 119.914 -0.215 0.000 2.546 458 V HA 0.577 4.697 4.120 0.000 0.000 0.284 458 V C 1.057 177.047 176.094 -0.173 0.000 1.050 458 V CA -0.415 61.769 62.300 -0.194 0.000 0.981 458 V CB 1.566 33.255 31.823 -0.222 0.000 0.990 458 V HN 0.564 nan 8.190 nan 0.000 0.474 459 V N 7.932 127.762 119.914 -0.139 0.000 2.529 459 V HA 0.151 4.271 4.120 0.000 0.000 0.292 459 V C 0.089 176.160 176.094 -0.037 0.000 1.028 459 V CA 0.014 62.245 62.300 -0.115 0.000 1.074 459 V CB 0.801 32.492 31.823 -0.219 0.000 0.958 459 V HN 0.670 nan 8.190 nan 0.000 0.481 460 L N 7.097 128.323 121.223 0.004 0.000 2.342 460 L HA 0.578 4.918 4.340 0.000 0.000 0.276 460 L C -0.403 176.543 176.870 0.127 0.000 0.997 460 L CA 0.110 54.986 54.840 0.061 0.000 0.838 460 L CB 1.698 43.769 42.059 0.020 0.000 1.224 460 L HN 0.458 nan 8.230 nan 0.000 0.416 461 V N 5.712 125.734 119.914 0.180 0.000 2.394 461 V HA 0.630 4.750 4.120 0.000 0.000 0.282 461 V C -0.203 175.983 176.094 0.153 0.000 1.031 461 V CA -0.617 61.807 62.300 0.208 0.000 0.881 461 V CB 1.612 33.606 31.823 0.286 0.000 0.982 461 V HN 0.485 nan 8.190 nan 0.000 0.451 462 V N 5.832 125.819 119.914 0.122 0.000 2.823 462 V HA 0.557 4.677 4.120 0.000 0.000 0.312 462 V C -0.373 175.749 176.094 0.046 0.000 1.072 462 V CA -0.582 61.770 62.300 0.085 0.000 0.937 462 V CB 2.326 34.194 31.823 0.074 0.000 1.013 462 V HN 0.685 nan 8.190 nan 0.000 0.430 463 I N 3.929 124.509 120.570 0.017 0.000 2.378 463 I HA 0.604 4.774 4.170 0.000 0.000 0.291 463 I C -0.181 175.853 176.117 -0.139 0.000 0.992 463 I CA -0.347 60.913 61.300 -0.068 0.000 1.154 463 I CB 1.488 39.445 38.000 -0.073 0.000 1.315 463 I HN 0.859 nan 8.210 nan 0.000 0.448 464 C N 4.042 123.217 119.300 -0.208 0.000 2.889 464 C HA 0.635 5.095 4.460 0.000 0.000 0.307 464 C C -0.078 174.698 174.990 -0.357 0.000 1.251 464 C CA -0.687 58.197 59.018 -0.224 0.000 1.593 464 C CB 1.826 29.520 27.740 -0.077 0.000 2.104 464 C HN 0.710 nan 8.230 nan 0.000 0.476 465 H N 0.091 119.065 119.070 -0.159 0.000 2.530 465 H HA 0.640 5.196 4.556 0.000 0.000 0.342 465 H C -0.568 174.730 175.328 -0.051 0.000 1.312 465 H CA -0.165 55.809 56.048 -0.124 0.000 1.376 465 H CB 1.134 30.798 29.762 -0.164 0.000 1.692 465 H HN 0.590 nan 8.280 nan 0.000 0.622 466 L N 0.932 122.243 121.223 0.146 0.000 2.331 466 L HA 0.303 4.643 4.340 0.000 0.000 0.275 466 L C 0.400 177.344 176.870 0.123 0.000 1.022 466 L CA -0.778 54.150 54.840 0.147 0.000 0.812 466 L CB 1.478 43.703 42.059 0.276 0.000 1.257 466 L HN 0.341 nan 8.230 nan 0.000 0.435 467 K N 1.123 121.571 120.400 0.080 0.000 2.230 467 K HA 0.058 4.378 4.320 0.000 0.000 0.253 467 K C -0.070 176.522 176.600 -0.012 0.000 1.008 467 K CA -0.311 55.993 56.287 0.029 0.000 0.910 467 K CB 0.263 32.771 32.500 0.014 0.000 0.994 467 K HN 0.390 nan 8.250 nan 0.000 0.495 468 N N 2.730 121.406 118.700 -0.040 0.000 2.500 468 N HA 0.078 4.818 4.740 0.000 0.000 0.236 468 N C -1.598 173.851 175.510 -0.102 0.000 1.022 468 N CA -1.552 51.446 53.050 -0.088 0.000 0.935 468 N CB 0.874 39.328 38.487 -0.056 0.000 1.147 468 N HN 0.438 nan 8.380 nan 0.000 0.512 469 P HA -0.171 nan 4.420 nan 0.000 0.216 469 P C -0.289 176.962 177.300 -0.081 0.000 1.167 469 P CA 1.102 64.128 63.100 -0.124 0.000 0.914 469 P CB 0.095 31.687 31.700 -0.180 0.000 0.793 470 D N -0.435 119.915 120.400 -0.084 0.000 2.740 470 D HA -0.143 4.497 4.640 0.000 0.000 0.231 470 D C 0.273 176.549 176.300 -0.041 0.000 1.194 470 D CA 1.027 54.995 54.000 -0.054 0.000 0.673 470 D CB -0.851 39.924 40.800 -0.043 0.000 0.995 470 D HN 0.201 nan 8.370 nan 0.000 0.411 471 K N 0.471 120.846 120.400 -0.043 0.000 3.230 471 K HA 0.458 4.778 4.320 0.000 0.000 0.193 471 K C -0.078 176.504 176.600 -0.028 0.000 1.300 471 K CA 0.354 56.623 56.287 -0.030 0.000 0.750 471 K CB -0.290 32.194 32.500 -0.028 0.000 1.138 471 K HN 0.448 nan 8.250 nan 0.000 0.524 472 G N 1.688 110.472 108.800 -0.027 0.000 2.331 472 G HA2 -0.068 3.892 3.960 0.000 0.000 0.402 472 G HA3 -0.068 3.892 3.960 0.000 0.000 0.402 472 G C -1.712 173.174 174.900 -0.024 0.000 1.275 472 G CA -1.016 44.071 45.100 -0.020 0.000 1.003 472 G HN 0.035 nan 8.290 nan 0.000 0.500 473 K N 0.436 120.828 120.400 -0.014 0.000 2.297 473 K HA 0.693 5.013 4.320 0.000 0.000 0.286 473 K C 0.378 176.968 176.600 -0.016 0.000 1.053 473 K CA 0.319 56.600 56.287 -0.010 0.000 0.940 473 K CB 1.169 33.672 32.500 0.004 0.000 1.019 473 K HN 1.224 nan 8.250 nan 0.000 0.475 474 A N 2.308 125.111 122.820 -0.029 0.000 2.340 474 A HA 0.379 4.699 4.320 0.000 0.000 0.331 474 A C 0.585 178.191 177.584 0.037 0.000 1.140 474 A CA -0.538 51.464 52.037 -0.057 0.000 0.801 474 A CB 0.148 19.052 19.000 -0.159 0.000 1.234 474 A HN 0.960 nan 8.150 nan 0.000 0.469 475 H N 0.479 119.544 119.070 -0.008 0.000 1.513 475 H HA -0.301 4.255 4.556 -0.000 0.000 0.102 475 H C 1.267 176.587 175.328 -0.014 0.000 1.267 475 H CA 2.066 58.106 56.048 -0.013 0.000 1.872 475 H CB -0.047 29.707 29.762 -0.013 0.000 2.228 475 H HN 0.813 nan 8.280 nan 0.000 0.947 476 E N 1.169 121.447 120.200 0.130 0.000 2.472 476 E HA -0.103 4.247 4.350 0.000 0.000 0.200 476 E C 0.816 177.438 176.600 0.038 0.000 1.046 476 E CA 1.015 57.450 56.400 0.058 0.000 0.871 476 E CB -0.121 29.602 29.700 0.038 0.000 0.806 476 E HN 0.736 nan 8.360 nan 0.000 0.533 477 E N 0.237 120.465 120.200 0.047 0.000 2.583 477 E HA 0.362 4.712 4.350 0.000 0.000 0.213 477 E C 0.770 177.392 176.600 0.037 0.000 0.989 477 E CA 0.164 56.583 56.400 0.032 0.000 0.991 477 E CB 1.060 30.775 29.700 0.024 0.000 1.040 477 E HN 0.249 nan 8.360 nan 0.000 0.481 478 G N 2.581 111.410 108.800 0.048 0.000 2.178 478 G HA2 -0.171 3.789 3.960 0.000 0.000 0.147 478 G HA3 -0.171 3.789 3.960 0.000 0.000 0.147 478 G C -1.058 173.884 174.900 0.070 0.000 1.245 478 G CA -0.568 44.560 45.100 0.048 0.000 1.275 478 G HN 0.239 nan 8.290 nan 0.000 0.491 479 R N 0.314 120.855 120.500 0.068 0.000 1.795 479 R HA -0.116 4.224 4.340 0.000 0.000 0.370 479 R C -2.417 173.936 176.300 0.088 0.000 1.246 479 R CA 0.867 57.019 56.100 0.087 0.000 1.151 479 R CB -1.181 29.192 30.300 0.121 0.000 3.310 479 R HN 0.574 nan 8.270 nan 0.000 0.486 480 P HA 0.077 nan 4.420 nan 0.000 0.274 480 P C -0.343 176.974 177.300 0.029 0.000 1.260 480 P CA -0.456 62.651 63.100 0.011 0.000 0.793 480 P CB 0.757 32.458 31.700 0.001 0.000 1.048 481 V N 0.095 119.990 119.914 -0.033 0.000 2.398 481 V HA 0.466 4.586 4.120 0.000 0.000 0.286 481 V C 0.004 176.093 176.094 -0.009 0.000 1.026 481 V CA -0.294 62.000 62.300 -0.010 0.000 0.868 481 V CB 1.020 32.761 31.823 -0.138 0.000 0.982 481 V HN 0.803 nan 8.190 nan 0.000 0.443 482 S N 6.026 121.739 115.700 0.022 0.000 2.690 482 S HA 0.496 4.966 4.470 0.000 0.000 0.291 482 S C 1.105 175.706 174.600 0.003 0.000 1.138 482 S CA -0.643 57.561 58.200 0.006 0.000 1.013 482 S CB 1.354 64.563 63.200 0.014 0.000 1.053 482 S HN 0.731 nan 8.310 nan 0.000 0.539 483 I N 1.223 121.791 120.570 -0.004 0.000 2.399 483 I HA -0.236 3.934 4.170 0.000 0.000 0.254 483 I C 2.783 178.903 176.117 0.004 0.000 1.146 483 I CA 1.682 62.980 61.300 -0.004 0.000 1.412 483 I CB -1.271 36.727 38.000 -0.004 0.000 1.076 483 I HN 0.936 nan 8.210 nan 0.000 0.432 484 T N -1.706 112.854 114.554 0.010 0.000 2.674 484 T HA -0.187 4.163 4.350 0.000 0.000 0.265 484 T C 1.418 176.130 174.700 0.021 0.000 1.039 484 T CA 1.384 63.492 62.100 0.013 0.000 1.150 484 T CB -0.640 68.235 68.868 0.011 0.000 0.864 484 T HN 0.194 nan 8.240 nan 0.000 0.427 485 D N 1.420 121.841 120.400 0.035 0.000 2.417 485 D HA 0.025 4.665 4.640 0.000 0.000 0.225 485 D C 0.358 176.694 176.300 0.060 0.000 0.983 485 D CA 0.307 54.344 54.000 0.061 0.000 0.949 485 D CB -0.654 40.223 40.800 0.129 0.000 0.879 485 D HN 0.453 nan 8.370 nan 0.000 0.520 486 L N 1.662 122.903 121.223 0.031 0.000 2.385 486 L HA 0.068 4.408 4.340 0.000 0.000 0.281 486 L C 1.181 178.066 176.870 0.025 0.000 1.106 486 L CA -0.321 54.531 54.840 0.021 0.000 0.856 486 L CB 0.418 42.479 42.059 0.003 0.000 1.186 486 L HN -0.129 nan 8.230 nan 0.000 0.453 487 R N 2.427 122.948 120.500 0.034 0.000 2.767 487 R HA 0.026 4.366 4.340 0.000 0.000 0.264 487 R C 0.426 176.742 176.300 0.028 0.000 0.987 487 R CA 1.138 57.259 56.100 0.036 0.000 1.114 487 R CB 0.205 30.535 30.300 0.051 0.000 0.976 487 R HN 0.891 nan 8.270 nan 0.000 0.437 488 G N 1.292 110.109 108.800 0.028 0.000 3.277 488 G HA2 -0.240 3.720 3.960 0.000 0.000 0.684 488 G HA3 -0.240 3.720 3.960 0.000 0.000 0.684 488 G C -0.293 174.619 174.900 0.019 0.000 0.923 488 G CA -0.094 45.022 45.100 0.026 0.000 0.779 488 G HN 0.551 nan 8.290 nan 0.000 0.508 489 S N 1.587 117.297 115.700 0.017 0.000 2.965 489 S HA 0.299 4.769 4.470 0.000 0.000 0.322 489 S C 1.892 176.499 174.600 0.013 0.000 1.010 489 S CA 0.885 59.093 58.200 0.013 0.000 1.797 489 S CB -0.067 63.140 63.200 0.011 0.000 1.410 489 S HN 2.262 nan 8.310 nan 0.000 0.640 490 G N 2.359 111.166 108.800 0.012 0.000 2.113 490 G HA2 -0.181 3.779 3.960 0.000 0.000 0.259 490 G HA3 -0.181 3.779 3.960 0.000 0.000 0.259 490 G C 0.906 175.812 174.900 0.011 0.000 0.734 490 G CA 0.378 45.484 45.100 0.010 0.000 0.919 490 G HN 0.869 nan 8.290 nan 0.000 0.431 491 A N -0.156 122.672 122.820 0.013 0.000 2.044 491 A HA 0.310 4.630 4.320 0.000 0.000 0.213 491 A C 2.195 179.789 177.584 0.016 0.000 1.169 491 A CA 1.320 53.365 52.037 0.014 0.000 0.724 491 A CB -0.007 19.003 19.000 0.016 0.000 0.840 491 A HN 0.865 nan 8.150 nan 0.000 0.463 492 L N -0.354 120.879 121.223 0.018 0.000 2.395 492 L HA 0.116 4.456 4.340 0.000 0.000 0.218 492 L C 1.902 178.782 176.870 0.016 0.000 1.130 492 L CA 1.547 56.399 54.840 0.020 0.000 0.826 492 L CB -1.109 40.962 42.059 0.020 0.000 0.941 492 L HN 0.499 nan 8.230 nan 0.000 0.451 493 R N -0.528 119.979 120.500 0.012 0.000 2.313 493 R HA 0.083 4.423 4.340 0.000 0.000 0.199 493 R C 1.368 177.675 176.300 0.011 0.000 0.958 493 R CA 0.571 56.677 56.100 0.009 0.000 1.047 493 R CB -0.230 30.073 30.300 0.005 0.000 0.955 493 R HN 0.531 nan 8.270 nan 0.000 0.481 494 Q N -0.104 119.704 119.800 0.013 0.000 2.622 494 Q HA 0.157 4.497 4.340 0.000 0.000 0.208 494 Q C 1.659 177.668 176.000 0.016 0.000 0.911 494 Q CA -0.233 55.577 55.803 0.011 0.000 0.893 494 Q CB 0.178 28.921 28.738 0.007 0.000 1.124 494 Q HN 0.117 nan 8.270 nan 0.000 0.634 495 L N 1.661 122.895 121.223 0.019 0.000 2.131 495 L HA -0.017 4.323 4.340 0.000 0.000 0.210 495 L C 1.424 178.314 176.870 0.033 0.000 1.092 495 L CA 1.169 56.024 54.840 0.024 0.000 0.759 495 L CB -1.346 40.730 42.059 0.028 0.000 0.903 495 L HN 0.164 nan 8.230 nan 0.000 0.435 496 S N -0.635 115.086 115.700 0.036 0.000 2.548 496 S HA 0.088 4.558 4.470 0.000 0.000 0.277 496 S C 0.671 175.303 174.600 0.053 0.000 1.315 496 S CA -0.476 57.752 58.200 0.046 0.000 1.050 496 S CB 1.279 64.503 63.200 0.041 0.000 0.918 496 S HN 0.207 nan 8.310 nan 0.000 0.497 497 D N 1.839 122.283 120.400 0.074 0.000 2.216 497 D HA 0.149 4.789 4.640 0.000 0.000 0.208 497 D C 0.310 176.670 176.300 0.101 0.000 0.960 497 D CA 0.958 55.014 54.000 0.095 0.000 0.861 497 D CB 0.125 41.001 40.800 0.126 0.000 0.985 497 D HN 0.616 nan 8.370 nan 0.000 0.493 498 T N -0.231 114.382 114.554 0.099 0.000 2.916 498 T HA 0.668 5.018 4.350 0.000 0.000 0.292 498 T C -0.525 174.198 174.700 0.039 0.000 1.055 498 T CA -0.627 61.521 62.100 0.080 0.000 1.009 498 T CB 2.167 71.105 68.868 0.116 0.000 1.118 498 T HN -0.152 nan 8.240 nan 0.000 0.497 499 I N 2.677 123.242 120.570 -0.009 0.000 2.531 499 I HA 0.295 4.465 4.170 0.000 0.000 0.283 499 I C -1.063 174.984 176.117 -0.116 0.000 1.083 499 I CA -0.799 60.472 61.300 -0.048 0.000 1.071 499 I CB 1.332 39.309 38.000 -0.039 0.000 1.210 499 I HN 0.375 nan 8.210 nan 0.000 0.450 500 I N 4.763 125.231 120.570 -0.169 0.000 2.440 500 I HA 0.691 4.861 4.170 0.000 0.000 0.294 500 I C 0.468 176.413 176.117 -0.286 0.000 0.995 500 I CA -0.537 60.588 61.300 -0.292 0.000 1.306 500 I CB 1.361 39.086 38.000 -0.459 0.000 1.407 500 I HN 0.539 nan 8.210 nan 0.000 0.501 501 A N 6.764 129.405 122.820 -0.298 0.000 2.398 501 A HA 0.821 5.141 4.320 0.000 0.000 0.301 501 A C -1.188 176.221 177.584 -0.292 0.000 1.041 501 A CA -0.464 51.413 52.037 -0.267 0.000 0.711 501 A CB 1.333 20.212 19.000 -0.203 0.000 1.240 501 A HN 0.516 nan 8.150 nan 0.000 0.420 502 L N 1.571 122.624 121.223 -0.282 0.000 2.329 502 L HA 0.656 4.996 4.340 0.000 0.000 0.279 502 L C -0.057 176.691 176.870 -0.203 0.000 1.014 502 L CA 0.134 54.825 54.840 -0.248 0.000 0.814 502 L CB 1.874 43.788 42.059 -0.240 0.000 1.257 502 L HN 0.796 nan 8.230 nan 0.000 0.424 503 E N 2.952 123.054 120.200 -0.163 0.000 2.314 503 E HA 0.790 5.140 4.350 0.000 0.000 0.272 503 E C -1.200 175.357 176.600 -0.072 0.000 0.884 503 E CA -1.044 55.282 56.400 -0.123 0.000 0.753 503 E CB 2.791 32.429 29.700 -0.104 0.000 1.213 503 E HN 0.524 nan 8.360 nan 0.000 0.432 504 R N 1.252 121.722 120.500 -0.050 0.000 2.579 504 R HA 0.302 4.642 4.340 0.000 0.000 0.260 504 R C -1.519 174.774 176.300 -0.012 0.000 1.103 504 R CA -0.824 55.260 56.100 -0.026 0.000 0.942 504 R CB 1.010 31.288 30.300 -0.037 0.000 1.251 504 R HN 0.475 nan 8.270 nan 0.000 0.450 505 N N 3.323 122.022 118.700 -0.002 0.000 2.521 505 N HA -0.006 4.734 4.740 0.000 0.000 0.236 505 N C 0.315 175.824 175.510 -0.001 0.000 1.067 505 N CA -0.384 52.670 53.050 0.006 0.000 0.939 505 N CB 1.107 39.602 38.487 0.015 0.000 1.201 505 N HN 0.802 nan 8.380 nan 0.000 0.511 506 Q N 1.607 121.405 119.800 -0.004 0.000 2.364 506 Q HA -0.168 4.172 4.340 0.000 0.000 0.209 506 Q C 0.528 176.528 176.000 0.000 0.000 0.977 506 Q CA 1.054 56.852 55.803 -0.007 0.000 0.885 506 Q CB -0.012 28.719 28.738 -0.012 0.000 0.941 506 Q HN 0.510 nan 8.270 nan 0.000 0.464 507 Q N 0.744 120.547 119.800 0.005 0.000 2.246 507 Q HA 0.244 4.584 4.340 0.000 0.000 0.202 507 Q C 0.179 176.184 176.000 0.009 0.000 0.883 507 Q CA 0.234 56.041 55.803 0.007 0.000 0.952 507 Q CB 0.777 29.520 28.738 0.009 0.000 1.078 507 Q HN 0.466 nan 8.270 nan 0.000 0.493 508 G N -1.123 107.681 108.800 0.007 0.000 2.736 508 G HA2 0.120 4.080 3.960 0.000 0.000 0.229 508 G HA3 0.120 4.080 3.960 0.000 0.000 0.229 508 G C 0.083 174.986 174.900 0.005 0.000 1.380 508 G CA -0.305 44.799 45.100 0.008 0.000 1.040 508 G HN 0.085 nan 8.290 nan 0.000 0.568 509 D N -0.370 120.033 120.400 0.005 0.000 2.271 509 D HA 0.035 4.675 4.640 0.000 0.000 0.206 509 D C 0.927 177.223 176.300 -0.007 0.000 0.967 509 D CA 0.929 54.931 54.000 0.004 0.000 0.867 509 D CB 0.330 41.136 40.800 0.011 0.000 0.960 509 D HN 0.147 nan 8.370 nan 0.000 0.509 510 M N 0.608 120.192 119.600 -0.026 0.000 2.944 510 M HA 0.214 4.694 4.480 0.000 0.000 0.235 510 M C -2.211 174.067 176.300 -0.037 0.000 1.188 510 M CA -1.474 53.797 55.300 -0.048 0.000 0.688 510 M CB 2.268 34.794 32.600 -0.123 0.000 1.406 510 M HN -0.294 nan 8.290 nan 0.000 0.479 511 P HA -0.099 nan 4.420 nan 0.000 0.228 511 P C 0.187 177.490 177.300 0.005 0.000 1.151 511 P CA 1.257 64.354 63.100 -0.005 0.000 0.770 511 P CB -0.047 31.656 31.700 0.004 0.000 0.786 512 N N -1.774 116.942 118.700 0.027 0.000 2.236 512 N HA 0.066 4.806 4.740 0.000 0.000 0.196 512 N C 0.113 175.656 175.510 0.055 0.000 1.114 512 N CA -0.113 52.986 53.050 0.082 0.000 0.859 512 N CB -0.568 37.998 38.487 0.131 0.000 0.982 512 N HN 0.050 nan 8.380 nan 0.000 0.493 513 L N 1.452 122.668 121.223 -0.011 0.000 2.313 513 L HA 0.473 4.813 4.340 0.000 0.000 0.282 513 L C -0.587 176.281 176.870 -0.003 0.000 1.092 513 L CA -0.727 54.084 54.840 -0.049 0.000 0.831 513 L CB 0.917 42.845 42.059 -0.218 0.000 1.159 513 L HN -0.013 nan 8.230 nan 0.000 0.442 514 V N 7.337 127.281 119.914 0.049 0.000 2.531 514 V HA 0.456 4.576 4.120 0.000 0.000 0.301 514 V C -0.931 175.160 176.094 -0.006 0.000 1.034 514 V CA -0.798 61.514 62.300 0.021 0.000 0.865 514 V CB 1.874 33.697 31.823 0.000 0.000 0.995 514 V HN 0.811 nan 8.190 nan 0.000 0.424 515 L N 7.491 128.652 121.223 -0.103 0.000 2.292 515 L HA 0.689 5.029 4.340 0.000 0.000 0.284 515 L C -0.888 175.788 176.870 -0.322 0.000 1.065 515 L CA -0.312 54.290 54.840 -0.397 0.000 0.806 515 L CB 1.651 43.502 42.059 -0.347 0.000 1.175 515 L HN 0.563 nan 8.230 nan 0.000 0.431 516 V N 5.994 125.690 119.914 -0.364 0.000 2.439 516 V HA 0.506 4.626 4.120 0.000 0.000 0.282 516 V C 0.056 175.980 176.094 -0.283 0.000 1.039 516 V CA -0.538 61.578 62.300 -0.306 0.000 0.913 516 V CB 1.381 33.039 31.823 -0.275 0.000 0.983 516 V HN 0.814 nan 8.190 nan 0.000 0.460 517 R N 3.996 124.345 120.500 -0.251 0.000 2.575 517 R HA 0.597 4.937 4.340 0.000 0.000 0.293 517 R C -1.723 174.468 176.300 -0.182 0.000 0.983 517 R CA -0.813 55.171 56.100 -0.193 0.000 0.887 517 R CB 1.565 31.770 30.300 -0.157 0.000 1.184 517 R HN 0.562 nan 8.270 nan 0.000 0.445 518 I N 5.449 125.932 120.570 -0.145 0.000 2.325 518 I HA 0.129 4.299 4.170 0.000 0.000 0.291 518 I C 0.505 176.573 176.117 -0.083 0.000 1.019 518 I CA -0.191 61.034 61.300 -0.124 0.000 1.302 518 I CB 1.491 39.431 38.000 -0.100 0.000 1.401 518 I HN 0.650 nan 8.210 nan 0.000 0.485 519 L N 5.777 126.954 121.223 -0.077 0.000 2.607 519 L HA 0.351 4.691 4.340 0.000 0.000 0.228 519 L C 0.484 177.338 176.870 -0.025 0.000 1.123 519 L CA 0.327 55.137 54.840 -0.050 0.000 0.890 519 L CB -0.746 41.280 42.059 -0.055 0.000 1.103 519 L HN 0.599 nan 8.230 nan 0.000 0.468 520 K N -1.218 119.170 120.400 -0.020 0.000 2.712 520 K HA 0.281 4.601 4.320 0.000 0.000 0.274 520 K C -1.954 174.664 176.600 0.030 0.000 1.025 520 K CA -0.472 55.820 56.287 0.010 0.000 0.904 520 K CB 1.067 33.575 32.500 0.014 0.000 1.392 520 K HN -0.211 nan 8.250 nan 0.000 0.392 521 C N 5.661 124.999 119.300 0.063 0.000 3.354 521 C HA 0.308 4.768 4.460 0.000 0.000 0.314 521 C C 1.344 176.427 174.990 0.156 0.000 1.019 521 C CA -0.601 58.484 59.018 0.112 0.000 1.293 521 C CB -0.013 27.788 27.740 0.102 0.000 1.747 521 C HN 1.114 nan 8.230 nan 0.000 0.580 522 R N 1.272 121.864 120.500 0.153 0.000 2.133 522 R HA -0.197 4.143 4.340 0.000 0.000 0.245 522 R C 1.662 178.086 176.300 0.206 0.000 1.137 522 R CA 2.508 58.698 56.100 0.151 0.000 0.947 522 R CB -0.387 29.994 30.300 0.135 0.000 0.865 522 R HN 0.709 nan 8.270 nan 0.000 0.437 523 F N 0.891 120.880 119.950 0.066 0.000 2.000 523 F HA -0.248 4.279 4.527 -0.000 0.000 0.296 523 F C 2.684 178.500 175.800 0.026 0.000 1.159 523 F CA 2.474 60.499 58.000 0.041 0.000 1.183 523 F CB -0.982 38.039 39.000 0.034 0.000 0.959 523 F HN 0.206 nan 8.300 nan 0.000 0.490 524 T N -1.686 113.200 114.554 0.552 0.000 3.113 524 T HA 0.213 4.563 4.350 0.000 0.000 0.256 524 T C 1.805 176.616 174.700 0.186 0.000 1.131 524 T CA 0.781 63.086 62.100 0.341 0.000 1.074 524 T CB -0.732 68.254 68.868 0.196 0.000 0.944 524 T HN 0.726 nan 8.240 nan 0.000 0.516 525 G N 1.696 110.594 108.800 0.163 0.000 2.249 525 G HA2 -0.338 3.622 3.960 0.000 0.000 0.273 525 G HA3 -0.338 3.622 3.960 0.000 0.000 0.273 525 G C 0.021 174.964 174.900 0.072 0.000 0.995 525 G CA 0.694 45.854 45.100 0.101 0.000 0.671 525 G HN 0.792 nan 8.290 nan 0.000 0.539 526 D N 1.098 121.543 120.400 0.076 0.000 2.336 526 D HA 0.495 5.135 4.640 0.000 0.000 0.249 526 D C 1.162 177.479 176.300 0.028 0.000 1.213 526 D CA 0.664 54.694 54.000 0.048 0.000 0.870 526 D CB 0.423 41.254 40.800 0.051 0.000 1.076 526 D HN 0.434 nan 8.370 nan 0.000 0.483 527 T N 0.650 115.213 114.554 0.015 0.000 2.780 527 T HA 0.830 5.180 4.350 0.000 0.000 0.263 527 T C 0.845 175.535 174.700 -0.016 0.000 0.993 527 T CA 0.156 62.252 62.100 -0.005 0.000 1.010 527 T CB 0.961 69.826 68.868 -0.005 0.000 1.642 527 T HN 0.762 nan 8.240 nan 0.000 0.587 528 G N 0.289 109.071 108.800 -0.029 0.000 2.482 528 G HA2 -0.045 3.915 3.960 0.000 0.000 0.214 528 G HA3 -0.045 3.915 3.960 0.000 0.000 0.214 528 G C -0.693 174.171 174.900 -0.060 0.000 1.271 528 G CA -0.395 44.685 45.100 -0.033 0.000 0.944 528 G HN 1.014 nan 8.290 nan 0.000 0.568 529 I N 2.372 122.907 120.570 -0.057 0.000 2.352 529 I HA 0.434 4.604 4.170 0.000 0.000 0.290 529 I C 1.678 177.737 176.117 -0.096 0.000 1.036 529 I CA 0.211 61.452 61.300 -0.099 0.000 1.336 529 I CB 1.343 39.293 38.000 -0.083 0.000 1.407 529 I HN 0.860 nan 8.210 nan 0.000 0.497 530 A N 5.242 127.979 122.820 -0.139 0.000 1.897 530 A HA 0.400 4.720 4.320 0.000 0.000 0.215 530 A C 1.158 178.692 177.584 -0.083 0.000 1.181 530 A CA 1.320 53.293 52.037 -0.106 0.000 0.620 530 A CB -0.214 18.703 19.000 -0.138 0.000 0.821 530 A HN 0.933 nan 8.150 nan 0.000 0.443 531 G N -3.176 105.517 108.800 -0.178 0.000 2.398 531 G HA2 0.387 4.347 3.960 0.000 0.000 0.251 531 G HA3 0.387 4.347 3.960 0.000 0.000 0.251 531 G C -1.404 173.272 174.900 -0.374 0.000 1.277 531 G CA -0.416 44.622 45.100 -0.103 0.000 0.927 531 G HN 0.286 nan 8.290 nan 0.000 0.477 532 Y N -0.512 119.829 120.300 0.068 0.000 2.576 532 Y HA 0.871 5.421 4.550 -0.000 0.000 0.346 532 Y C 0.646 176.579 175.900 0.055 0.000 1.018 532 Y CA -0.806 57.329 58.100 0.058 0.000 1.050 532 Y CB 2.314 40.830 38.460 0.092 0.000 1.280 532 Y HN 0.593 nan 8.280 nan 0.000 0.474 533 M N 0.614 120.325 119.600 0.185 0.000 2.667 533 M HA 0.495 4.975 4.480 0.000 0.000 0.286 533 M C -1.603 174.775 176.300 0.130 0.000 1.270 533 M CA -0.823 54.567 55.300 0.150 0.000 0.826 533 M CB 3.161 35.849 32.600 0.146 0.000 1.743 533 M HN 0.566 nan 8.290 nan 0.000 0.460 534 E N 0.810 121.089 120.200 0.131 0.000 2.274 534 E HA 0.259 4.609 4.350 0.000 0.000 0.269 534 E C -1.976 174.724 176.600 0.166 0.000 0.891 534 E CA -0.560 55.912 56.400 0.120 0.000 0.784 534 E CB 2.689 32.433 29.700 0.073 0.000 1.225 534 E HN 0.470 nan 8.360 nan 0.000 0.412 535 Y N 2.755 123.083 120.300 0.047 0.000 2.511 535 Y HA -0.008 4.542 4.550 -0.000 0.000 0.332 535 Y C 0.169 176.104 175.900 0.058 0.000 1.177 535 Y CA 0.512 58.645 58.100 0.054 0.000 1.422 535 Y CB 0.414 38.894 38.460 0.033 0.000 1.271 535 Y HN 0.475 nan 8.280 nan 0.000 0.550 536 N N 5.497 123.936 118.700 -0.435 0.000 2.955 536 N HA 0.112 4.852 4.740 0.000 0.000 0.242 536 N C 0.457 175.701 175.510 -0.444 0.000 1.123 536 N CA -0.286 52.593 53.050 -0.286 0.000 0.949 536 N CB 0.269 38.671 38.487 -0.140 0.000 1.214 536 N HN 0.711 nan 8.380 nan 0.000 0.504 537 K N 0.417 120.651 120.400 -0.276 0.000 2.385 537 K HA -0.217 4.103 4.320 0.000 0.000 0.202 537 K C 0.987 177.527 176.600 -0.100 0.000 1.044 537 K CA 1.098 57.314 56.287 -0.119 0.000 0.933 537 K CB 0.218 32.747 32.500 0.049 0.000 0.744 537 K HN 0.570 nan 8.250 nan 0.000 0.479 538 E N -0.539 119.597 120.200 -0.108 0.000 2.045 538 E HA -0.070 4.280 4.350 0.000 0.000 0.190 538 E C 2.225 178.792 176.600 -0.056 0.000 0.968 538 E CA 1.745 58.110 56.400 -0.059 0.000 0.813 538 E CB -0.268 29.405 29.700 -0.046 0.000 0.780 538 E HN 0.422 nan 8.360 nan 0.000 0.455 539 T N -2.739 111.782 114.554 -0.056 0.000 3.043 539 T HA 0.152 4.502 4.350 0.000 0.000 0.263 539 T C 1.539 176.290 174.700 0.085 0.000 1.094 539 T CA 1.196 63.338 62.100 0.070 0.000 1.127 539 T CB 0.178 69.122 68.868 0.127 0.000 0.905 539 T HN 0.297 nan 8.240 nan 0.000 0.490 540 G N 0.224 108.898 108.800 -0.211 0.000 2.159 540 G HA2 -0.210 3.750 3.960 0.000 0.000 0.256 540 G HA3 -0.210 3.750 3.960 0.000 0.000 0.256 540 G C -0.113 174.609 174.900 -0.297 0.000 0.977 540 G CA -0.044 44.815 45.100 -0.402 0.000 0.652 540 G HN 0.561 nan 8.290 nan 0.000 0.531 541 W N -0.959 120.159 121.300 -0.304 0.000 2.183 541 W HA 0.716 5.376 4.660 -0.000 0.000 0.348 541 W C 0.349 176.826 176.519 -0.069 0.000 1.257 541 W CA -0.875 56.385 57.345 -0.141 0.000 1.324 541 W CB 0.450 29.837 29.460 -0.122 0.000 1.144 541 W HN -0.018 nan 8.180 nan 0.000 0.622 542 L N 2.773 124.160 121.223 0.273 0.000 2.417 542 L HA 0.260 4.600 4.340 0.000 0.000 0.258 542 L C -0.235 176.775 176.870 0.234 0.000 1.088 542 L CA -0.942 54.043 54.840 0.242 0.000 0.975 542 L CB -0.724 41.462 42.059 0.212 0.000 1.341 542 L HN 0.365 nan 8.230 nan 0.000 0.431 543 E N 4.791 125.102 120.200 0.184 0.000 2.354 543 E HA 0.232 4.582 4.350 0.000 0.000 0.269 543 E C -2.113 174.557 176.600 0.117 0.000 1.036 543 E CA -1.626 54.849 56.400 0.125 0.000 0.876 543 E CB 0.479 30.216 29.700 0.061 0.000 1.009 543 E HN 0.335 nan 8.360 nan 0.000 0.416 544 P HA -0.033 nan 4.420 nan 0.000 0.271 544 P C -0.717 176.644 177.300 0.102 0.000 1.216 544 P CA 0.019 63.184 63.100 0.109 0.000 0.771 544 P CB 1.340 33.096 31.700 0.093 0.000 0.864 545 S N 1.580 117.361 115.700 0.134 0.000 2.704 545 S HA 0.543 5.013 4.470 0.000 0.000 0.305 545 S C -0.265 174.419 174.600 0.141 0.000 1.107 545 S CA -0.586 57.690 58.200 0.127 0.000 0.993 545 S CB 0.616 63.896 63.200 0.134 0.000 1.110 545 S HN 0.440 nan 8.310 nan 0.000 0.534 546 S N 2.412 118.181 115.700 0.116 0.000 2.426 546 S HA 0.555 5.025 4.470 0.000 0.000 0.236 546 S C -0.981 173.688 174.600 0.115 0.000 1.368 546 S CA -0.541 57.718 58.200 0.098 0.000 1.154 546 S CB -0.003 63.233 63.200 0.059 0.000 1.037 546 S HN 0.644 nan 8.310 nan 0.000 0.481 547 Y N 1.808 122.046 120.300 -0.104 0.000 2.669 547 Y HA 0.766 5.316 4.550 0.000 0.000 0.335 547 Y C -1.072 174.629 175.900 -0.332 0.000 1.116 547 Y CA -0.369 57.551 58.100 -0.301 0.000 1.081 547 Y CB 2.213 40.321 38.460 -0.587 0.000 1.297 547 Y HN 0.859 nan 8.280 nan 0.000 0.484 548 S N 0.828 115.830 115.700 -1.163 0.000 2.605 548 S HA 0.550 5.020 4.470 0.000 0.000 0.324 548 S C -0.928 173.176 174.600 -0.827 0.000 0.978 548 S CA -0.538 57.247 58.200 -0.692 0.000 0.864 548 S CB 0.148 63.173 63.200 -0.293 0.000 1.095 548 S HN 1.193 nan 8.310 nan 0.000 0.460 549 G N 0.000 108.510 108.800 -0.483 0.000 5.446 549 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 549 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 549 G CA 0.000 44.936 45.100 -0.273 0.000 0.502 549 G HN 0.000 nan 8.290 nan 0.000 0.925