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_F 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 -0.004 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 -0.003 0.000 0.726 263 D N 0.675 121.073 120.400 -0.004 0.000 2.295 263 D HA 0.535 5.175 4.640 0.000 0.000 0.248 263 D C 1.232 177.529 176.300 -0.005 0.000 1.154 263 D CA 0.152 54.150 54.000 -0.004 0.000 0.857 263 D CB 1.391 42.188 40.800 -0.004 0.000 1.117 263 D HN 0.405 nan 8.370 nan 0.000 0.468 264 G N 0.755 109.551 108.800 -0.006 0.000 3.155 264 G HA2 0.038 3.998 3.960 0.000 0.000 0.193 264 G HA3 0.038 3.998 3.960 0.000 0.000 0.193 264 G C -0.049 174.845 174.900 -0.009 0.000 1.215 264 G CA -0.205 44.891 45.100 -0.007 0.000 0.917 264 G HN 0.396 nan 8.290 nan 0.000 0.756 265 V N 2.834 122.743 119.914 -0.008 0.000 2.403 265 V HA 0.231 4.351 4.120 0.000 0.000 0.265 265 V C 0.308 176.396 176.094 -0.010 0.000 1.034 265 V CA -0.183 62.111 62.300 -0.009 0.000 1.036 265 V CB 0.766 32.584 31.823 -0.008 0.000 1.032 265 V HN 0.037 nan 8.190 nan 0.000 0.478 266 V N 5.199 125.106 119.914 -0.012 0.000 2.465 266 V HA 0.360 4.480 4.120 0.000 0.000 0.279 266 V C 0.624 176.710 176.094 -0.013 0.000 1.045 266 V CA -0.338 61.954 62.300 -0.013 0.000 0.938 266 V CB 1.879 33.692 31.823 -0.016 0.000 0.986 266 V HN 0.977 nan 8.190 nan 0.000 0.467 267 S N 4.102 119.796 115.700 -0.011 0.000 2.545 267 S HA 0.529 4.999 4.470 0.000 0.000 0.275 267 S C 1.263 175.857 174.600 -0.011 0.000 1.299 267 S CA -0.016 58.178 58.200 -0.010 0.000 1.048 267 S CB 1.543 64.739 63.200 -0.008 0.000 0.938 267 S HN 1.168 nan 8.310 nan 0.000 0.496 268 A N 4.084 126.897 122.820 -0.012 0.000 1.879 268 A HA -0.191 4.129 4.320 0.000 0.000 0.222 268 A C 2.159 179.737 177.584 -0.010 0.000 1.368 268 A CA 2.291 54.320 52.037 -0.012 0.000 0.707 268 A CB -1.645 17.349 19.000 -0.011 0.000 0.846 268 A HN 1.015 nan 8.150 nan 0.000 0.468 269 L N 0.310 121.529 121.223 -0.007 0.000 2.198 269 L HA -0.296 4.044 4.340 0.000 0.000 0.218 269 L C 2.594 179.461 176.870 -0.005 0.000 1.084 269 L CA 1.804 56.641 54.840 -0.005 0.000 0.779 269 L CB -0.640 41.417 42.059 -0.004 0.000 0.890 269 L HN 0.702 nan 8.230 nan 0.000 0.439 270 S N -1.130 114.566 115.700 -0.006 0.000 2.660 270 S HA 0.082 4.552 4.470 0.000 0.000 0.223 270 S C 1.219 175.814 174.600 -0.008 0.000 0.963 270 S CA 0.195 58.391 58.200 -0.006 0.000 0.932 270 S CB -0.212 62.983 63.200 -0.007 0.000 0.775 270 S HN 0.478 nan 8.310 nan 0.000 0.531 271 L N -0.199 121.018 121.223 -0.009 0.000 2.906 271 L HA 0.430 4.770 4.340 0.000 0.000 0.255 271 L C 2.226 179.094 176.870 -0.003 0.000 1.166 271 L CA -0.396 54.437 54.840 -0.011 0.000 0.977 271 L CB -0.124 41.923 42.059 -0.020 0.000 1.313 271 L HN 0.171 nan 8.230 nan 0.000 0.549 272 R N 1.161 121.661 120.500 0.000 0.000 2.133 272 R HA -0.228 4.112 4.340 0.000 0.000 0.245 272 R C 1.856 178.163 176.300 0.011 0.000 1.137 272 R CA 2.029 58.132 56.100 0.005 0.000 0.947 272 R CB 0.135 30.437 30.300 0.004 0.000 0.865 272 R HN 0.303 nan 8.270 nan 0.000 0.437 273 E N -0.100 120.105 120.200 0.009 0.000 2.112 273 E HA -0.102 4.248 4.350 0.000 0.000 0.190 273 E C 1.994 178.604 176.600 0.017 0.000 0.979 273 E CA 0.647 57.055 56.400 0.012 0.000 0.814 273 E CB -0.181 29.524 29.700 0.008 0.000 0.762 273 E HN 0.294 nan 8.360 nan 0.000 0.460 274 R N 0.340 120.846 120.500 0.010 0.000 2.293 274 R HA -0.019 4.321 4.340 0.000 0.000 0.219 274 R C 2.044 178.355 176.300 0.018 0.000 1.091 274 R CA 0.546 56.650 56.100 0.007 0.000 1.004 274 R CB -0.073 30.221 30.300 -0.010 0.000 0.865 274 R HN 0.244 nan 8.270 nan 0.000 0.469 275 I N -1.047 119.541 120.570 0.030 0.000 2.729 275 I HA -0.097 4.073 4.170 0.000 0.000 0.256 275 I C 2.571 178.747 176.117 0.098 0.000 1.115 275 I CA 0.157 61.494 61.300 0.063 0.000 1.446 275 I CB -0.236 37.788 38.000 0.039 0.000 1.176 275 I HN -0.013 nan 8.210 nan 0.000 0.446 276 R N 1.308 121.842 120.500 0.056 0.000 2.094 276 R HA -0.245 4.095 4.340 0.000 0.000 0.239 276 R C 2.291 178.623 176.300 0.053 0.000 1.137 276 R CA 1.855 57.982 56.100 0.045 0.000 0.943 276 R CB -0.210 30.105 30.300 0.026 0.000 0.850 276 R HN 0.196 nan 8.270 nan 0.000 0.433 277 E N 0.215 120.449 120.200 0.056 0.000 2.068 277 E HA -0.285 4.065 4.350 0.000 0.000 0.207 277 E C 1.745 178.397 176.600 0.086 0.000 1.032 277 E CA 2.079 58.513 56.400 0.056 0.000 0.839 277 E CB -0.644 29.087 29.700 0.052 0.000 0.758 277 E HN 0.472 nan 8.360 nan 0.000 0.457 278 H N 0.642 119.712 119.070 -0.001 0.000 2.287 278 H HA -0.132 4.424 4.556 0.000 0.000 0.292 278 H C 2.357 177.687 175.328 0.004 0.000 1.068 278 H CA 2.442 58.491 56.048 0.001 0.000 1.192 278 H CB -0.842 28.920 29.762 -0.001 0.000 1.360 278 H HN 0.115 nan 8.280 nan 0.000 0.516 279 L N 0.275 121.470 121.223 -0.047 0.000 2.302 279 L HA -0.186 4.154 4.340 0.000 0.000 0.218 279 L C 0.614 177.427 176.870 -0.095 0.000 1.100 279 L CA 1.369 56.139 54.840 -0.117 0.000 0.774 279 L CB -0.643 41.408 42.059 -0.014 0.000 0.896 279 L HN 0.331 nan 8.230 nan 0.000 0.439 280 S N -1.803 113.864 115.700 -0.055 0.000 2.461 280 S HA 0.484 4.954 4.470 0.000 0.000 0.322 280 S C 0.444 175.018 174.600 -0.044 0.000 1.063 280 S CA -0.356 57.820 58.200 -0.040 0.000 1.120 280 S CB 1.780 64.970 63.200 -0.016 0.000 0.968 280 S HN 0.175 nan 8.310 nan 0.000 0.467 281 S N 0.191 115.859 115.700 -0.053 0.000 3.196 281 S HA -0.144 4.326 4.470 0.000 0.000 0.275 281 S C -0.272 174.289 174.600 -0.065 0.000 1.317 281 S CA 0.785 58.956 58.200 -0.048 0.000 0.915 281 S CB -1.188 61.995 63.200 -0.029 0.000 1.138 281 S HN 0.987 nan 8.310 nan 0.000 0.690 282 E N 2.000 122.134 120.200 -0.110 0.000 2.081 282 E HA 0.522 4.872 4.350 0.000 0.000 0.276 282 E C -0.415 176.133 176.600 -0.086 0.000 0.950 282 E CA -0.260 56.051 56.400 -0.149 0.000 0.776 282 E CB 0.683 30.142 29.700 -0.401 0.000 1.094 282 E HN 0.387 nan 8.360 nan 0.000 0.402 283 E N 2.731 122.902 120.200 -0.049 0.000 2.194 283 E HA 0.162 4.512 4.350 0.000 0.000 0.284 283 E C -0.111 176.481 176.600 -0.013 0.000 1.035 283 E CA -0.102 56.273 56.400 -0.043 0.000 0.836 283 E CB 1.230 30.887 29.700 -0.070 0.000 1.070 283 E HN 0.541 nan 8.360 nan 0.000 0.401 284 S N 2.805 118.499 115.700 -0.010 0.000 2.505 284 S HA 0.135 4.605 4.470 0.000 0.000 0.216 284 S C -0.090 174.341 174.600 -0.282 0.000 1.018 284 S CA -0.138 58.053 58.200 -0.015 0.000 0.911 284 S CB 0.653 63.995 63.200 0.237 0.000 0.818 284 S HN 0.244 nan 8.310 nan 0.000 0.497 285 V N 1.458 121.272 119.914 -0.166 0.000 2.447 285 V HA 0.770 4.890 4.120 0.000 0.000 0.292 285 V C -0.048 175.957 176.094 -0.149 0.000 1.021 285 V CA -0.238 61.963 62.300 -0.165 0.000 0.850 285 V CB 0.980 32.749 31.823 -0.091 0.000 1.005 285 V HN 0.310 nan 8.190 nan 0.000 0.426 286 G N 3.651 112.340 108.800 -0.185 0.000 2.739 286 G HA2 0.622 4.582 3.960 0.000 0.000 0.292 286 G HA3 0.622 4.582 3.960 0.000 0.000 0.292 286 G C -1.338 173.417 174.900 -0.242 0.000 1.444 286 G CA -0.935 44.052 45.100 -0.189 0.000 1.144 286 G HN 0.735 nan 8.290 nan 0.000 0.550 287 L N 0.255 121.346 121.223 -0.220 0.000 2.728 287 L HA -0.173 4.167 4.340 0.000 0.000 0.527 287 L C -0.404 176.363 176.870 -0.172 0.000 1.002 287 L CA 0.302 54.989 54.840 -0.254 0.000 1.273 287 L CB -0.618 41.071 42.059 -0.616 0.000 1.435 287 L HN 0.627 nan 8.230 nan 0.000 0.711 288 L N 4.584 125.811 121.223 0.006 0.000 2.325 288 L HA 0.592 4.932 4.340 0.000 0.000 0.278 288 L C 0.314 177.184 176.870 -0.000 0.000 1.023 288 L CA -0.793 54.033 54.840 -0.022 0.000 0.811 288 L CB 1.092 43.175 42.059 0.040 0.000 1.249 288 L HN 0.265 nan 8.230 nan 0.000 0.431 289 F N 0.263 120.320 119.950 0.178 0.000 2.440 289 F HA 0.233 4.760 4.527 0.000 0.000 0.323 289 F C 0.913 176.668 175.800 -0.075 0.000 1.192 289 F CA 0.202 58.195 58.000 -0.012 0.000 1.252 289 F CB 0.734 39.777 39.000 0.072 0.000 1.214 289 F HN 0.346 nan 8.300 nan 0.000 0.578 290 S N -0.189 115.489 115.700 -0.037 0.000 2.500 290 S HA 0.570 5.040 4.470 0.000 0.000 0.301 290 S C 0.374 174.994 174.600 0.033 0.000 1.092 290 S CA -0.167 58.022 58.200 -0.018 0.000 1.030 290 S CB 1.431 64.581 63.200 -0.083 0.000 1.031 290 S HN 1.078 nan 8.310 nan 0.000 0.483 291 G N 0.881 109.738 108.800 0.096 0.000 2.138 291 G HA2 -0.164 3.796 3.960 0.000 0.000 0.193 291 G HA3 -0.164 3.796 3.960 0.000 0.000 0.193 291 G C 0.039 175.028 174.900 0.148 0.000 0.998 291 G CA -0.134 45.047 45.100 0.134 0.000 0.668 291 G HN 1.313 nan 8.290 nan 0.000 0.516 292 C N 1.762 121.148 119.300 0.144 0.000 2.706 292 C HA 0.503 4.963 4.460 0.000 0.000 0.393 292 C C 0.765 175.835 174.990 0.133 0.000 0.830 292 C CA 0.428 59.530 59.018 0.139 0.000 1.151 292 C CB -1.064 26.766 27.740 0.150 0.000 1.416 292 C HN 1.429 nan 8.230 nan 0.000 0.589 293 T N 0.935 115.557 114.554 0.113 0.000 2.906 293 T HA 0.484 4.834 4.350 0.000 0.000 0.320 293 T C 1.439 176.196 174.700 0.096 0.000 1.088 293 T CA 0.978 63.141 62.100 0.106 0.000 1.120 293 T CB 1.363 70.280 68.868 0.082 0.000 1.000 293 T HN 2.402 nan 8.240 nan 0.000 0.550 294 G N 1.327 110.182 108.800 0.092 0.000 2.376 294 G HA2 -0.238 3.722 3.960 0.000 0.000 0.208 294 G HA3 -0.238 3.722 3.960 0.000 0.000 0.208 294 G C 0.686 175.621 174.900 0.059 0.000 1.032 294 G CA 0.157 45.298 45.100 0.069 0.000 0.641 294 G HN 0.672 nan 8.290 nan 0.000 0.503 295 I N 2.017 122.630 120.570 0.071 0.000 2.252 295 I HA 0.065 4.235 4.170 0.000 0.000 0.245 295 I C 2.205 178.410 176.117 0.146 0.000 1.102 295 I CA 1.986 63.306 61.300 0.034 0.000 1.385 295 I CB -0.504 37.491 38.000 -0.009 0.000 1.064 295 I HN 0.430 nan 8.210 nan 0.000 0.414 296 N N 0.062 118.890 118.700 0.213 0.000 2.381 296 N HA -0.166 4.574 4.740 0.000 0.000 0.182 296 N C 1.033 176.619 175.510 0.125 0.000 1.025 296 N CA 0.739 53.917 53.050 0.212 0.000 0.888 296 N CB 0.067 38.663 38.487 0.182 0.000 0.965 296 N HN 0.312 nan 8.380 nan 0.000 0.438 297 D N 0.325 120.784 120.400 0.097 0.000 2.213 297 D HA -0.005 4.635 4.640 0.000 0.000 0.205 297 D C 1.214 177.554 176.300 0.067 0.000 0.961 297 D CA 0.990 55.033 54.000 0.072 0.000 0.853 297 D CB 0.159 40.996 40.800 0.061 0.000 0.967 297 D HN 0.162 nan 8.370 nan 0.000 0.496 298 K N -0.330 120.108 120.400 0.063 0.000 2.404 298 K HA 0.074 4.394 4.320 0.000 0.000 0.194 298 K C 1.197 177.841 176.600 0.074 0.000 1.023 298 K CA 0.677 56.997 56.287 0.056 0.000 1.094 298 K CB 0.719 33.235 32.500 0.028 0.000 0.841 298 K HN 0.154 nan 8.250 nan 0.000 0.523 299 T N -3.068 111.542 114.554 0.093 0.000 3.009 299 T HA 0.180 4.530 4.350 0.000 0.000 0.267 299 T C 0.724 175.454 174.700 0.050 0.000 0.942 299 T CA -0.384 61.777 62.100 0.102 0.000 0.883 299 T CB 0.059 69.023 68.868 0.159 0.000 1.192 299 T HN 0.108 nan 8.240 nan 0.000 0.524 300 L N 1.384 122.639 121.223 0.054 0.000 3.843 300 L HA -0.137 4.204 4.340 0.000 0.000 0.411 300 L C 1.180 178.013 176.870 -0.063 0.000 1.205 300 L CA 0.447 55.276 54.840 -0.019 0.000 0.945 300 L CB -2.106 39.897 42.059 -0.094 0.000 1.929 300 L HN 1.047 nan 8.230 nan 0.000 0.934 301 G N -1.143 107.694 108.800 0.062 0.000 2.584 301 G HA2 0.082 4.042 3.960 0.000 0.000 0.229 301 G HA3 0.082 4.042 3.960 0.000 0.000 0.229 301 G C -0.193 174.679 174.900 -0.047 0.000 1.320 301 G CA -0.222 44.869 45.100 -0.015 0.000 0.891 301 G HN 1.417 nan 8.290 nan 0.000 0.573 302 A N 0.029 122.704 122.820 -0.242 0.000 2.328 302 A HA 0.795 5.115 4.320 0.000 0.000 0.318 302 A C 0.327 177.763 177.584 -0.246 0.000 1.347 302 A CA -0.045 51.871 52.037 -0.201 0.000 0.842 302 A CB 0.812 19.623 19.000 -0.315 0.000 1.148 302 A HN 0.810 nan 8.150 nan 0.000 0.499 303 R N 1.089 121.464 120.500 -0.209 0.000 2.490 303 R HA 0.454 4.794 4.340 0.000 0.000 0.280 303 R C 1.006 177.215 176.300 -0.152 0.000 1.077 303 R CA 0.842 56.825 56.100 -0.196 0.000 1.065 303 R CB 0.866 31.058 30.300 -0.180 0.000 1.003 303 R HN 0.790 nan 8.270 nan 0.000 0.470 304 G N 0.139 108.849 108.800 -0.150 0.000 2.442 304 G HA2 0.392 4.352 3.960 0.000 0.000 0.249 304 G HA3 0.392 4.352 3.960 0.000 0.000 0.249 304 G C 0.726 175.563 174.900 -0.106 0.000 1.263 304 G CA 0.144 45.154 45.100 -0.148 0.000 0.846 304 G HN 0.719 nan 8.290 nan 0.000 0.555 305 G N 1.097 109.820 108.800 -0.128 0.000 2.194 305 G HA2 -0.214 3.746 3.960 0.000 0.000 0.236 305 G HA3 -0.214 3.746 3.960 0.000 0.000 0.236 305 G C 0.294 175.151 174.900 -0.071 0.000 0.987 305 G CA 0.439 45.476 45.100 -0.105 0.000 0.635 305 G HN 0.737 nan 8.290 nan 0.000 0.520 306 E N -0.747 119.416 120.200 -0.061 0.000 2.292 306 E HA 0.611 4.961 4.350 0.000 0.000 0.258 306 E C -0.478 176.108 176.600 -0.024 0.000 1.115 306 E CA -0.660 55.728 56.400 -0.019 0.000 0.929 306 E CB 2.110 31.812 29.700 0.003 0.000 1.161 306 E HN 0.127 nan 8.360 nan 0.000 0.453 307 V N 2.875 122.796 119.914 0.012 0.000 2.380 307 V HA 0.202 4.322 4.120 0.000 0.000 0.286 307 V C -0.578 175.547 176.094 0.052 0.000 1.015 307 V CA -0.703 61.611 62.300 0.024 0.000 0.834 307 V CB 0.964 32.803 31.823 0.026 0.000 1.009 307 V HN 0.462 nan 8.190 nan 0.000 0.428 308 I N 5.247 125.864 120.570 0.079 0.000 2.325 308 I HA 0.392 4.562 4.170 0.000 0.000 0.291 308 I C 0.043 176.213 176.117 0.089 0.000 1.019 308 I CA -0.337 61.034 61.300 0.119 0.000 1.302 308 I CB 1.152 39.291 38.000 0.231 0.000 1.401 308 I HN 0.594 nan 8.210 nan 0.000 0.485 309 M N 7.521 127.147 119.600 0.045 0.000 2.157 309 M HA 0.407 4.887 4.480 0.000 0.000 0.354 309 M C -0.909 175.373 176.300 -0.030 0.000 1.170 309 M CA -0.203 55.101 55.300 0.006 0.000 1.060 309 M CB 1.080 33.672 32.600 -0.014 0.000 1.615 309 M HN 0.308 nan 8.290 nan 0.000 0.460 310 V N 4.009 123.899 119.914 -0.041 0.000 2.376 310 V HA 0.648 4.768 4.120 0.000 0.000 0.287 310 V C -0.206 175.795 176.094 -0.155 0.000 1.015 310 V CA -0.599 61.642 62.300 -0.097 0.000 0.834 310 V CB 1.286 33.101 31.823 -0.014 0.000 1.001 310 V HN 0.880 nan 8.190 nan 0.000 0.428 311 T N 2.757 117.192 114.554 -0.198 0.000 2.864 311 T HA 0.911 5.261 4.350 0.000 0.000 0.289 311 T C -0.540 174.010 174.700 -0.250 0.000 1.082 311 T CA 0.378 62.342 62.100 -0.227 0.000 1.009 311 T CB 2.024 70.782 68.868 -0.184 0.000 1.234 311 T HN 1.385 nan 8.240 nan 0.000 0.526 312 S N 0.094 115.639 115.700 -0.259 0.000 2.690 312 S HA 0.551 5.021 4.470 0.000 0.000 0.264 312 S C -0.020 174.434 174.600 -0.244 0.000 1.040 312 S CA -0.388 57.652 58.200 -0.267 0.000 0.869 312 S CB 0.018 63.080 63.200 -0.230 0.000 1.132 312 S HN 1.301 nan 8.310 nan 0.000 0.474 313 G N 0.611 109.255 108.800 -0.259 0.000 2.594 313 G HA2 0.451 4.411 3.960 0.000 0.000 0.243 313 G HA3 0.451 4.411 3.960 0.000 0.000 0.243 313 G C 0.070 174.972 174.900 0.005 0.000 1.229 313 G CA 0.059 45.096 45.100 -0.104 0.000 0.843 313 G HN 1.131 nan 8.290 nan 0.000 0.578 314 S N -0.420 115.339 115.700 0.098 0.000 2.537 314 S HA 0.408 4.878 4.470 0.000 0.000 0.286 314 S C 1.271 175.899 174.600 0.047 0.000 1.299 314 S CA 0.960 59.228 58.200 0.114 0.000 1.067 314 S CB -0.041 63.223 63.200 0.107 0.000 0.864 314 S HN 2.102 nan 8.310 nan 0.000 0.494 315 G N 4.700 113.520 108.800 0.034 0.000 2.351 315 G HA2 -0.214 3.746 3.960 0.000 0.000 0.297 315 G HA3 -0.214 3.746 3.960 0.000 0.000 0.297 315 G C 0.060 174.918 174.900 -0.068 0.000 1.054 315 G CA 0.522 45.612 45.100 -0.017 0.000 1.123 315 G HN 0.734 nan 8.290 nan 0.000 0.512 316 M N -0.542 119.002 119.600 -0.094 0.000 2.621 316 M HA 0.398 4.878 4.480 0.000 0.000 0.421 316 M C 1.487 177.693 176.300 -0.157 0.000 1.180 316 M CA 0.793 56.018 55.300 -0.126 0.000 0.875 316 M CB 1.132 33.672 32.600 -0.100 0.000 1.572 316 M HN 1.208 nan 8.290 nan 0.000 0.541 317 G N 0.655 109.360 108.800 -0.158 0.000 2.617 317 G HA2 -0.204 3.756 3.960 0.000 0.000 0.197 317 G HA3 -0.204 3.756 3.960 0.000 0.000 0.197 317 G C 0.881 175.728 174.900 -0.089 0.000 1.017 317 G CA 0.053 45.071 45.100 -0.136 0.000 0.713 317 G HN 0.319 nan 8.290 nan 0.000 0.481 318 K N 1.164 121.491 120.400 -0.123 0.000 2.030 318 K HA -0.182 4.138 4.320 0.000 0.000 0.222 318 K C 2.611 179.199 176.600 -0.019 0.000 1.056 318 K CA 2.146 58.370 56.287 -0.106 0.000 0.957 318 K CB -0.604 31.784 32.500 -0.186 0.000 0.727 318 K HN 0.363 nan 8.250 nan 0.000 0.452 319 S N 0.696 116.375 115.700 -0.035 0.000 2.378 319 S HA -0.178 4.292 4.470 0.000 0.000 0.221 319 S C 2.232 176.824 174.600 -0.013 0.000 1.037 319 S CA 2.089 60.284 58.200 -0.007 0.000 1.069 319 S CB -0.692 62.509 63.200 0.002 0.000 1.006 319 S HN 0.380 nan 8.310 nan 0.000 0.423 320 T N 2.082 116.614 114.554 -0.037 0.000 2.635 320 T HA -0.158 4.192 4.350 0.000 0.000 0.267 320 T C 1.464 176.113 174.700 -0.085 0.000 1.040 320 T CA 1.737 63.791 62.100 -0.076 0.000 1.156 320 T CB -0.640 68.191 68.868 -0.061 0.000 0.863 320 T HN 0.394 nan 8.240 nan 0.000 0.430 321 F N 1.841 121.696 119.950 -0.157 0.000 2.091 321 F HA -0.182 4.345 4.527 0.000 0.000 0.299 321 F C 2.228 177.930 175.800 -0.163 0.000 1.103 321 F CA 1.110 59.014 58.000 -0.160 0.000 1.228 321 F CB -0.586 38.331 39.000 -0.139 0.000 0.984 321 F HN -0.065 nan 8.300 nan 0.000 0.477 322 V N 0.423 120.368 119.914 0.051 0.000 2.515 322 V HA -0.250 3.870 4.120 0.000 0.000 0.250 322 V C 2.475 178.484 176.094 -0.142 0.000 1.058 322 V CA 2.138 64.420 62.300 -0.031 0.000 1.064 322 V CB -0.769 31.120 31.823 0.110 0.000 0.675 322 V HN 0.290 nan 8.190 nan 0.000 0.461 323 R N -0.594 119.818 120.500 -0.145 0.000 2.148 323 R HA -0.107 4.233 4.340 0.000 0.000 0.223 323 R C 2.335 178.455 176.300 -0.301 0.000 1.088 323 R CA 1.137 57.140 56.100 -0.163 0.000 0.985 323 R CB -0.045 30.168 30.300 -0.145 0.000 0.880 323 R HN 0.587 nan 8.270 nan 0.000 0.451 324 Q N -0.871 118.658 119.800 -0.451 0.000 2.096 324 Q HA -0.125 4.215 4.340 0.000 0.000 0.197 324 Q C 1.954 177.612 176.000 -0.569 0.000 0.964 324 Q CA 0.996 56.434 55.803 -0.608 0.000 0.838 324 Q CB 0.196 28.494 28.738 -0.733 0.000 0.906 324 Q HN 0.165 nan 8.270 nan 0.000 0.444 325 Q N 0.425 119.783 119.800 -0.737 0.000 2.084 325 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 325 Q C 1.881 177.351 176.000 -0.883 0.000 0.978 325 Q CA 1.755 56.862 55.803 -1.160 0.000 0.844 325 Q CB -0.400 27.457 28.738 -1.470 0.000 0.898 325 Q HN 0.416 nan 8.270 nan 0.000 0.426 326 A N -0.066 122.582 122.820 -0.286 0.000 1.858 326 A HA -0.184 4.136 4.320 0.000 0.000 0.216 326 A C 1.996 179.696 177.584 0.193 0.000 1.190 326 A CA 1.479 53.616 52.037 0.167 0.000 0.617 326 A CB -0.899 18.230 19.000 0.214 0.000 0.827 326 A HN 0.393 nan 8.150 nan 0.000 0.443 327 L N -0.648 120.577 121.223 0.004 0.000 2.042 327 L HA -0.218 4.122 4.340 0.000 0.000 0.210 327 L C 2.542 179.430 176.870 0.030 0.000 1.076 327 L CA 2.640 57.475 54.840 -0.008 0.000 0.749 327 L CB -0.649 41.307 42.059 -0.173 0.000 0.893 327 L HN 0.543 nan 8.230 nan 0.000 0.432 328 Q N -1.480 118.269 119.800 -0.086 0.000 1.994 328 Q HA -0.190 4.150 4.340 0.000 0.000 0.198 328 Q C 2.024 178.053 176.000 0.048 0.000 0.976 328 Q CA 1.906 57.678 55.803 -0.053 0.000 0.828 328 Q CB -0.508 28.118 28.738 -0.188 0.000 0.894 328 Q HN 0.494 nan 8.270 nan 0.000 0.432 329 W N -0.060 121.217 121.300 -0.038 0.000 2.305 329 W HA -0.069 4.591 4.660 0.000 0.000 0.308 329 W C 2.042 178.495 176.519 -0.110 0.000 1.226 329 W CA 1.461 58.754 57.345 -0.086 0.000 1.253 329 W CB -1.294 28.099 29.460 -0.112 0.000 1.146 329 W HN 0.418 nan 8.180 nan 0.000 0.507 330 G N -1.524 107.361 108.800 0.142 0.000 2.744 330 G HA2 0.005 3.965 3.960 0.000 0.000 0.211 330 G HA3 0.005 3.965 3.960 0.000 0.000 0.211 330 G C 1.102 175.996 174.900 -0.010 0.000 1.143 330 G CA 1.385 46.396 45.100 -0.149 0.000 0.788 330 G HN 0.218 nan 8.290 nan 0.000 0.534 331 T N 0.132 114.725 114.554 0.065 0.000 2.638 331 T HA 0.439 4.789 4.350 0.000 0.000 0.169 331 T C 2.533 177.251 174.700 0.031 0.000 0.790 331 T CA 0.550 62.671 62.100 0.035 0.000 1.151 331 T CB -0.597 68.273 68.868 0.004 0.000 2.581 331 T HN 0.099 nan 8.240 nan 0.000 0.391 332 A N 1.087 123.932 122.820 0.042 0.000 2.038 332 A HA -0.214 4.106 4.320 0.000 0.000 0.224 332 A C 2.040 179.643 177.584 0.032 0.000 1.190 332 A CA 2.247 54.306 52.037 0.037 0.000 0.668 332 A CB -1.035 17.989 19.000 0.040 0.000 0.820 332 A HN 0.603 nan 8.150 nan 0.000 0.474 333 M N -2.081 117.546 119.600 0.046 0.000 2.333 333 M HA 0.225 4.705 4.480 0.000 0.000 0.257 333 M C 1.289 177.591 176.300 0.003 0.000 1.078 333 M CA 0.577 55.900 55.300 0.038 0.000 1.005 333 M CB 0.438 33.092 32.600 0.090 0.000 1.444 333 M HN 0.615 nan 8.290 nan 0.000 0.496 334 G N 2.052 110.847 108.800 -0.008 0.000 2.269 334 G HA2 -0.243 3.717 3.960 0.000 0.000 0.277 334 G HA3 -0.243 3.717 3.960 0.000 0.000 0.277 334 G C 0.174 175.026 174.900 -0.079 0.000 1.008 334 G CA 0.423 45.497 45.100 -0.043 0.000 0.774 334 G HN 0.313 nan 8.290 nan 0.000 0.511 335 K N -0.188 120.156 120.400 -0.093 0.000 2.120 335 K HA 0.387 4.707 4.320 0.000 0.000 0.245 335 K C 0.715 177.200 176.600 -0.192 0.000 1.024 335 K CA -0.263 55.942 56.287 -0.137 0.000 0.906 335 K CB 0.610 33.009 32.500 -0.169 0.000 1.051 335 K HN 0.229 nan 8.250 nan 0.000 0.491 336 K N 1.094 121.387 120.400 -0.177 0.000 2.213 336 K HA 0.343 4.663 4.320 0.000 0.000 0.270 336 K C -0.816 175.670 176.600 -0.189 0.000 1.002 336 K CA -0.583 55.593 56.287 -0.185 0.000 0.868 336 K CB 1.367 33.827 32.500 -0.068 0.000 1.093 336 K HN 0.167 nan 8.250 nan 0.000 0.454 337 V N 1.707 121.455 119.914 -0.276 0.000 2.540 337 V HA 0.451 4.572 4.120 0.000 0.000 0.302 337 V C 0.222 176.313 176.094 -0.005 0.000 1.035 337 V CA -0.998 61.220 62.300 -0.137 0.000 0.873 337 V CB 1.880 33.627 31.823 -0.127 0.000 0.992 337 V HN 0.912 nan 8.190 nan 0.000 0.428 338 G N 4.357 113.203 108.800 0.076 0.000 2.368 338 G HA2 0.694 4.654 3.960 0.000 0.000 0.320 338 G HA3 0.694 4.654 3.960 0.000 0.000 0.320 338 G C -0.991 174.009 174.900 0.167 0.000 1.158 338 G CA -0.552 44.631 45.100 0.138 0.000 0.912 338 G HN 0.600 nan 8.290 nan 0.000 0.456 339 L N 1.878 123.221 121.223 0.199 0.000 2.296 339 L HA 0.627 4.967 4.340 0.000 0.000 0.286 339 L C 0.452 177.444 176.870 0.203 0.000 1.023 339 L CA -0.915 54.043 54.840 0.196 0.000 0.812 339 L CB 2.182 44.364 42.059 0.204 0.000 1.223 339 L HN 0.584 nan 8.230 nan 0.000 0.421 340 A N 5.449 128.374 122.820 0.175 0.000 3.064 340 A HA 0.579 4.899 4.320 0.000 0.000 0.339 340 A C -0.210 177.466 177.584 0.154 0.000 1.078 340 A CA -0.534 51.600 52.037 0.161 0.000 0.869 340 A CB 0.150 19.186 19.000 0.059 0.000 1.067 340 A HN 0.562 nan 8.150 nan 0.000 0.480 341 M N 2.968 122.689 119.600 0.201 0.000 2.151 341 M HA 0.250 4.730 4.480 0.000 0.000 0.349 341 M C 0.643 177.089 176.300 0.243 0.000 1.284 341 M CA -0.105 55.312 55.300 0.195 0.000 1.173 341 M CB 0.172 32.879 32.600 0.178 0.000 1.469 341 M HN 0.559 nan 8.290 nan 0.000 0.439 342 L N 0.894 122.237 121.223 0.200 0.000 2.179 342 L HA -0.033 4.307 4.340 0.000 0.000 0.208 342 L C 1.618 178.616 176.870 0.213 0.000 1.096 342 L CA 0.911 55.868 54.840 0.195 0.000 0.779 342 L CB -0.150 41.952 42.059 0.071 0.000 0.922 342 L HN 0.652 nan 8.230 nan 0.000 0.443 343 E N 0.621 120.942 120.200 0.202 0.000 2.494 343 E HA -0.029 4.321 4.350 0.000 0.000 0.193 343 E C 0.067 177.031 176.600 0.607 0.000 1.074 343 E CA 0.045 56.584 56.400 0.231 0.000 0.867 343 E CB 0.270 30.053 29.700 0.138 0.000 0.924 343 E HN 0.590 nan 8.360 nan 0.000 0.502 344 E N -0.441 120.095 120.200 0.561 0.000 2.429 344 E HA 0.383 4.734 4.350 0.000 0.000 0.276 344 E C -0.772 175.832 176.600 0.008 0.000 0.953 344 E CA -0.968 55.589 56.400 0.261 0.000 0.787 344 E CB 1.219 31.004 29.700 0.142 0.000 1.307 344 E HN -0.082 nan 8.360 nan 0.000 0.458 345 S N -0.016 115.499 115.700 -0.308 0.000 2.632 345 S HA 0.171 4.641 4.470 0.000 0.000 0.267 345 S C 1.531 176.085 174.600 -0.077 0.000 1.276 345 S CA -0.282 57.753 58.200 -0.276 0.000 0.998 345 S CB 1.252 64.236 63.200 -0.360 0.000 0.953 345 S HN 0.749 nan 8.310 nan 0.000 0.547 346 V N -0.772 119.116 119.914 -0.043 0.000 2.407 346 V HA -0.165 3.955 4.120 0.000 0.000 0.248 346 V C 2.227 178.323 176.094 0.003 0.000 1.055 346 V CA 1.758 64.057 62.300 -0.001 0.000 1.049 346 V CB -1.345 30.474 31.823 -0.005 0.000 0.662 346 V HN 0.951 nan 8.190 nan 0.000 0.455 347 E N 0.789 120.982 120.200 -0.011 0.000 2.358 347 E HA -0.181 4.169 4.350 0.000 0.000 0.195 347 E C 1.918 178.535 176.600 0.029 0.000 1.010 347 E CA 1.165 57.579 56.400 0.023 0.000 0.856 347 E CB -0.038 29.666 29.700 0.006 0.000 0.795 347 E HN 0.807 nan 8.360 nan 0.000 0.504 348 E N 1.396 121.592 120.200 -0.006 0.000 2.008 348 E HA -0.154 4.196 4.350 0.000 0.000 0.191 348 E C 2.217 178.843 176.600 0.043 0.000 0.986 348 E CA 2.054 58.456 56.400 0.004 0.000 0.807 348 E CB -0.098 29.580 29.700 -0.037 0.000 0.766 348 E HN 0.290 nan 8.360 nan 0.000 0.450 349 T N -0.735 113.847 114.554 0.046 0.000 2.759 349 T HA -0.131 4.219 4.350 0.000 0.000 0.269 349 T C 1.884 176.630 174.700 0.075 0.000 1.042 349 T CA 1.663 63.800 62.100 0.062 0.000 1.140 349 T CB -0.393 68.519 68.868 0.074 0.000 0.864 349 T HN 0.223 nan 8.240 nan 0.000 0.455 350 A N 1.303 124.179 122.820 0.093 0.000 1.902 350 A HA -0.077 4.243 4.320 0.000 0.000 0.217 350 A C 2.334 180.049 177.584 0.219 0.000 1.181 350 A CA 1.992 54.133 52.037 0.175 0.000 0.623 350 A CB -1.026 18.054 19.000 0.132 0.000 0.818 350 A HN 0.783 nan 8.150 nan 0.000 0.443 351 E N -0.249 120.055 120.200 0.174 0.000 2.049 351 E HA -0.291 4.059 4.350 0.000 0.000 0.198 351 E C 1.513 178.196 176.600 0.138 0.000 1.007 351 E CA 1.596 58.103 56.400 0.178 0.000 0.809 351 E CB -0.213 29.559 29.700 0.119 0.000 0.749 351 E HN 0.527 nan 8.360 nan 0.000 0.450 352 D N 0.515 120.968 120.400 0.088 0.000 2.103 352 D HA -0.194 4.446 4.640 0.000 0.000 0.190 352 D C 2.223 178.532 176.300 0.015 0.000 0.997 352 D CA 1.066 55.095 54.000 0.049 0.000 0.833 352 D CB -0.483 40.334 40.800 0.027 0.000 0.961 352 D HN 0.212 nan 8.370 nan 0.000 0.447 353 L N 0.549 121.767 121.223 -0.010 0.000 1.976 353 L HA -0.271 4.069 4.340 0.000 0.000 0.223 353 L C 2.684 179.486 176.870 -0.113 0.000 1.081 353 L CA 1.163 55.934 54.840 -0.114 0.000 0.784 353 L CB -0.512 41.443 42.059 -0.175 0.000 0.896 353 L HN 0.118 nan 8.230 nan 0.000 0.438 354 I N -0.485 120.063 120.570 -0.037 0.000 2.068 354 I HA -0.327 3.843 4.170 0.000 0.000 0.238 354 I C 2.616 178.725 176.117 -0.014 0.000 1.046 354 I CA 1.849 63.150 61.300 0.001 0.000 1.306 354 I CB -1.006 37.148 38.000 0.256 0.000 1.023 354 I HN 0.384 nan 8.210 nan 0.000 0.399 355 G N 0.574 109.413 108.800 0.064 0.000 2.469 355 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 355 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 355 G C 1.652 176.553 174.900 0.001 0.000 1.150 355 G CA 0.883 45.999 45.100 0.028 0.000 0.763 355 G HN 0.268 nan 8.290 nan 0.000 0.561 356 L N -0.160 121.076 121.223 0.023 0.000 2.046 356 L HA -0.076 4.264 4.340 0.000 0.000 0.208 356 L C 2.521 179.550 176.870 0.265 0.000 1.077 356 L CA 2.415 57.298 54.840 0.072 0.000 0.747 356 L CB -0.641 41.348 42.059 -0.115 0.000 0.896 356 L HN 0.489 nan 8.230 nan 0.000 0.432 357 H N -0.968 118.082 119.070 -0.032 0.000 2.387 357 H HA -0.110 4.446 4.556 0.000 0.000 0.299 357 H C 0.742 175.976 175.328 -0.156 0.000 1.090 357 H CA 1.474 57.490 56.048 -0.053 0.000 1.332 357 H CB 0.297 29.919 29.762 -0.233 0.000 1.386 357 H HN 0.388 nan 8.280 nan 0.000 0.516 358 N N 1.095 119.590 118.700 -0.341 0.000 2.346 358 N HA 0.007 4.747 4.740 0.000 0.000 0.225 358 N C -0.430 174.883 175.510 -0.329 0.000 1.144 358 N CA -0.107 52.588 53.050 -0.593 0.000 0.837 358 N CB 0.188 37.933 38.487 -1.237 0.000 1.069 358 N HN 0.197 nan 8.380 nan 0.000 0.487 359 R N -0.926 119.498 120.500 -0.127 0.000 3.266 359 R HA -0.147 4.193 4.340 0.000 0.000 0.245 359 R C -0.847 175.429 176.300 -0.040 0.000 0.941 359 R CA 0.505 56.569 56.100 -0.061 0.000 0.638 359 R CB -2.925 27.230 30.300 -0.241 0.000 1.019 359 R HN 0.157 nan 8.270 nan 0.000 0.462 360 V N -2.602 117.305 119.914 -0.012 0.000 2.808 360 V HA 0.461 4.581 4.120 0.000 0.000 0.308 360 V C 0.694 176.826 176.094 0.064 0.000 1.099 360 V CA -1.353 60.961 62.300 0.024 0.000 0.920 360 V CB 2.714 34.563 31.823 0.043 0.000 1.014 360 V HN 0.042 nan 8.190 nan 0.000 0.425 361 R N 2.595 123.137 120.500 0.070 0.000 3.206 361 R HA 0.166 4.506 4.340 0.000 0.000 0.209 361 R C 0.849 177.206 176.300 0.095 0.000 1.632 361 R CA -0.274 55.873 56.100 0.078 0.000 1.234 361 R CB -0.088 30.252 30.300 0.066 0.000 1.270 361 R HN 0.798 nan 8.270 nan 0.000 0.665 362 L N 2.095 123.386 121.223 0.114 0.000 2.083 362 L HA -0.158 4.182 4.340 0.000 0.000 0.209 362 L C 2.388 179.325 176.870 0.112 0.000 1.083 362 L CA 1.877 56.804 54.840 0.146 0.000 0.752 362 L CB -0.382 41.794 42.059 0.195 0.000 0.899 362 L HN 0.387 nan 8.230 nan 0.000 0.433 363 R N -0.843 119.712 120.500 0.092 0.000 2.057 363 R HA -0.130 4.210 4.340 0.000 0.000 0.229 363 R C 1.716 178.054 176.300 0.062 0.000 1.136 363 R CA 1.205 57.349 56.100 0.073 0.000 0.952 363 R CB -0.121 30.220 30.300 0.067 0.000 0.848 363 R HN 0.352 nan 8.270 nan 0.000 0.430 364 Q N 0.035 119.873 119.800 0.065 0.000 2.452 364 Q HA 0.075 4.415 4.340 0.000 0.000 0.214 364 Q C -0.525 175.507 176.000 0.052 0.000 0.966 364 Q CA 0.294 56.132 55.803 0.057 0.000 0.964 364 Q CB 0.595 29.370 28.738 0.061 0.000 0.992 364 Q HN -0.003 nan 8.270 nan 0.000 0.517 365 S N -0.704 115.030 115.700 0.056 0.000 2.750 365 S HA 0.202 4.672 4.470 0.000 0.000 0.276 365 S C -0.600 174.028 174.600 0.047 0.000 1.165 365 S CA -0.730 57.501 58.200 0.052 0.000 1.047 365 S CB 0.735 63.972 63.200 0.062 0.000 1.056 365 S HN 0.114 nan 8.310 nan 0.000 0.481 366 D N 2.108 122.528 120.400 0.033 0.000 2.123 366 D HA -0.087 4.553 4.640 0.000 0.000 0.200 366 D C 2.208 178.520 176.300 0.020 0.000 0.976 366 D CA 1.627 55.641 54.000 0.022 0.000 0.831 366 D CB -0.000 40.808 40.800 0.014 0.000 0.974 366 D HN 0.614 nan 8.370 nan 0.000 0.469 367 S N 0.730 116.443 115.700 0.022 0.000 2.372 367 S HA -0.228 4.242 4.470 0.000 0.000 0.227 367 S C 2.041 176.654 174.600 0.022 0.000 1.044 367 S CA 0.781 58.992 58.200 0.019 0.000 1.050 367 S CB -0.805 62.408 63.200 0.022 0.000 0.901 367 S HN 0.254 nan 8.310 nan 0.000 0.447 368 L N 1.177 122.426 121.223 0.043 0.000 2.093 368 L HA -0.077 4.263 4.340 0.000 0.000 0.208 368 L C 2.697 179.594 176.870 0.045 0.000 1.085 368 L CA 1.543 56.420 54.840 0.061 0.000 0.755 368 L CB -0.352 41.778 42.059 0.118 0.000 0.904 368 L HN 0.395 nan 8.230 nan 0.000 0.435 369 K N -0.683 119.743 120.400 0.042 0.000 2.057 369 K HA -0.219 4.101 4.320 0.000 0.000 0.207 369 K C 2.149 178.732 176.600 -0.028 0.000 1.049 369 K CA 1.043 57.339 56.287 0.015 0.000 0.931 369 K CB -0.174 32.330 32.500 0.007 0.000 0.714 369 K HN 0.220 nan 8.250 nan 0.000 0.440 370 R N 1.480 121.968 120.500 -0.021 0.000 2.082 370 R HA -0.156 4.184 4.340 0.000 0.000 0.234 370 R C 1.894 178.169 176.300 -0.042 0.000 1.136 370 R CA 1.565 57.645 56.100 -0.032 0.000 0.935 370 R CB 0.008 30.296 30.300 -0.019 0.000 0.842 370 R HN 0.214 nan 8.270 nan 0.000 0.430 371 E N 0.825 121.004 120.200 -0.036 0.000 1.928 371 E HA -0.268 4.082 4.350 0.000 0.000 0.215 371 E C 2.032 178.578 176.600 -0.090 0.000 0.964 371 E CA 1.789 58.157 56.400 -0.053 0.000 0.882 371 E CB -0.726 28.947 29.700 -0.044 0.000 0.814 371 E HN 0.523 nan 8.360 nan 0.000 0.565 372 I N -0.710 119.771 120.570 -0.148 0.000 2.244 372 I HA -0.360 3.810 4.170 0.000 0.000 0.252 372 I C 2.367 178.423 176.117 -0.102 0.000 1.062 372 I CA 1.784 62.939 61.300 -0.241 0.000 1.342 372 I CB -0.513 37.234 38.000 -0.421 0.000 1.031 372 I HN 0.138 nan 8.210 nan 0.000 0.433 373 I N 0.845 121.371 120.570 -0.073 0.000 2.286 373 I HA -0.190 3.980 4.170 0.000 0.000 0.245 373 I C 2.682 178.770 176.117 -0.048 0.000 1.104 373 I CA 1.668 62.928 61.300 -0.067 0.000 1.397 373 I CB -0.338 37.584 38.000 -0.131 0.000 1.072 373 I HN 0.357 nan 8.210 nan 0.000 0.417 374 E N 0.987 121.154 120.200 -0.056 0.000 2.051 374 E HA -0.161 4.189 4.350 0.000 0.000 0.189 374 E C 1.553 178.126 176.600 -0.045 0.000 0.979 374 E CA 1.169 57.542 56.400 -0.045 0.000 0.803 374 E CB -0.299 29.376 29.700 -0.041 0.000 0.761 374 E HN 0.571 nan 8.360 nan 0.000 0.451 375 N N 0.455 119.118 118.700 -0.061 0.000 2.521 375 N HA -0.073 4.667 4.740 0.000 0.000 0.188 375 N C 1.227 176.693 175.510 -0.073 0.000 1.146 375 N CA 0.988 53.998 53.050 -0.065 0.000 0.893 375 N CB 0.613 39.053 38.487 -0.079 0.000 0.975 375 N HN 0.249 nan 8.380 nan 0.000 0.451 376 G N 1.395 110.158 108.800 -0.062 0.000 2.184 376 G HA2 -0.359 3.601 3.960 0.000 0.000 0.264 376 G HA3 -0.359 3.601 3.960 0.000 0.000 0.264 376 G C 0.871 175.711 174.900 -0.100 0.000 0.975 376 G CA 0.593 45.665 45.100 -0.047 0.000 0.642 376 G HN 0.456 nan 8.290 nan 0.000 0.536 377 K N -0.786 119.486 120.400 -0.213 0.000 2.360 377 K HA 0.035 4.355 4.320 0.000 0.000 0.201 377 K C 2.007 178.273 176.600 -0.557 0.000 1.046 377 K CA 1.211 57.235 56.287 -0.438 0.000 0.945 377 K CB -0.210 31.889 32.500 -0.668 0.000 0.750 377 K HN 0.497 nan 8.250 nan 0.000 0.464 378 F N 2.440 122.160 119.950 -0.382 0.000 2.075 378 F HA -0.216 4.311 4.527 0.000 0.000 0.297 378 F C 1.697 177.524 175.800 0.044 0.000 1.113 378 F CA 1.587 59.491 58.000 -0.160 0.000 1.218 378 F CB -0.286 38.668 39.000 -0.078 0.000 0.984 378 F HN 0.017 nan 8.300 nan 0.000 0.472 379 D N 0.087 120.322 120.400 -0.274 0.000 2.190 379 D HA -0.239 4.401 4.640 0.000 0.000 0.200 379 D C 2.135 178.366 176.300 -0.114 0.000 0.992 379 D CA 1.450 55.286 54.000 -0.274 0.000 0.854 379 D CB -0.332 40.424 40.800 -0.073 0.000 0.936 379 D HN 0.523 nan 8.370 nan 0.000 0.462 380 Q N -0.435 119.324 119.800 -0.068 0.000 1.942 380 Q HA -0.162 4.178 4.340 0.000 0.000 0.203 380 Q C 2.203 178.316 176.000 0.188 0.000 0.987 380 Q CA 1.248 57.082 55.803 0.051 0.000 0.844 380 Q CB -0.051 28.707 28.738 0.033 0.000 0.911 380 Q HN 0.275 nan 8.270 nan 0.000 0.423 381 W N 0.048 121.316 121.300 -0.053 0.000 2.304 381 W HA -0.266 4.394 4.660 0.000 0.000 0.315 381 W C 2.105 178.581 176.519 -0.071 0.000 1.233 381 W CA 0.927 58.244 57.345 -0.045 0.000 1.261 381 W CB -1.396 28.059 29.460 -0.008 0.000 1.150 381 W HN 0.276 nan 8.180 nan 0.000 0.494 382 F N 1.703 121.597 119.950 -0.094 0.000 2.046 382 F HA -0.283 4.244 4.527 0.000 0.000 0.297 382 F C 2.209 178.018 175.800 0.016 0.000 1.123 382 F CA 2.496 60.429 58.000 -0.112 0.000 1.199 382 F CB -0.599 38.155 39.000 -0.409 0.000 0.972 382 F HN -0.276 nan 8.300 nan 0.000 0.474 383 D N 0.133 120.716 120.400 0.306 0.000 2.149 383 D HA -0.181 4.459 4.640 0.000 0.000 0.198 383 D C 2.228 178.579 176.300 0.084 0.000 0.990 383 D CA 1.235 55.361 54.000 0.212 0.000 0.839 383 D CB -0.430 40.473 40.800 0.171 0.000 0.948 383 D HN 0.349 nan 8.370 nan 0.000 0.460 384 E N 0.173 120.417 120.200 0.075 0.000 2.110 384 E HA -0.123 4.227 4.350 0.000 0.000 0.193 384 E C 2.102 178.692 176.600 -0.016 0.000 0.988 384 E CA 0.298 56.734 56.400 0.060 0.000 0.804 384 E CB -0.152 29.609 29.700 0.102 0.000 0.745 384 E HN 0.240 nan 8.360 nan 0.000 0.458 385 L N -0.680 120.429 121.223 -0.190 0.000 2.071 385 L HA -0.010 4.330 4.340 0.000 0.000 0.201 385 L C 1.696 178.242 176.870 -0.540 0.000 1.076 385 L CA 1.600 56.104 54.840 -0.561 0.000 0.755 385 L CB -0.540 40.928 42.059 -0.985 0.000 0.915 385 L HN -0.060 nan 8.230 nan 0.000 0.445 386 F N 0.047 119.828 119.950 -0.281 0.000 2.765 386 F HA 0.347 4.874 4.527 0.000 0.000 0.302 386 F C 2.231 177.971 175.800 -0.101 0.000 1.111 386 F CA 0.212 58.072 58.000 -0.233 0.000 1.359 386 F CB -1.278 37.381 39.000 -0.569 0.000 1.097 386 F HN 0.120 nan 8.300 nan 0.000 0.577 387 G N 0.777 109.622 108.800 0.075 0.000 2.476 387 G HA2 -0.346 3.614 3.960 0.000 0.000 0.218 387 G HA3 -0.346 3.614 3.960 0.000 0.000 0.218 387 G C 1.355 176.307 174.900 0.088 0.000 1.164 387 G CA 1.009 46.167 45.100 0.097 0.000 0.768 387 G HN 0.293 nan 8.290 nan 0.000 0.560 388 N N 0.738 119.479 118.700 0.068 0.000 2.485 388 N HA 0.151 4.891 4.740 0.000 0.000 0.199 388 N C 0.068 175.603 175.510 0.042 0.000 1.236 388 N CA 0.486 53.564 53.050 0.047 0.000 0.852 388 N CB -0.018 38.482 38.487 0.022 0.000 1.018 388 N HN 0.276 nan 8.380 nan 0.000 0.457 389 D N -0.585 119.857 120.400 0.069 0.000 2.890 389 D HA -0.173 4.467 4.640 0.000 0.000 0.226 389 D C 0.025 176.293 176.300 -0.054 0.000 1.207 389 D CA 1.210 55.237 54.000 0.045 0.000 0.764 389 D CB -0.914 39.947 40.800 0.102 0.000 0.948 389 D HN 0.437 nan 8.370 nan 0.000 0.404 390 T N -1.689 112.765 114.554 -0.167 0.000 3.043 390 T HA 0.304 4.654 4.350 0.000 0.000 0.272 390 T C 0.406 174.617 174.700 -0.816 0.000 0.990 390 T CA -0.386 61.470 62.100 -0.408 0.000 0.897 390 T CB 0.082 68.680 68.868 -0.450 0.000 1.111 390 T HN 0.158 nan 8.240 nan 0.000 0.529 391 F N 2.575 122.289 119.950 -0.394 0.000 2.507 391 F HA 0.620 5.147 4.527 0.000 0.000 0.325 391 F C 0.203 175.566 175.800 -0.729 0.000 1.116 391 F CA -1.007 56.776 58.000 -0.363 0.000 0.930 391 F CB 1.355 40.359 39.000 0.007 0.000 1.146 391 F HN 0.110 nan 8.300 nan 0.000 0.447 392 H N 3.530 122.690 119.070 0.150 0.000 2.961 392 H HA 0.738 5.294 4.556 0.000 0.000 0.371 392 H C -1.302 174.087 175.328 0.102 0.000 1.190 392 H CA -0.831 55.260 56.048 0.071 0.000 1.138 392 H CB 2.241 32.004 29.762 0.000 0.000 1.816 392 H HN 0.376 nan 8.280 nan 0.000 0.551 393 L N 0.557 121.900 121.223 0.200 0.000 2.303 393 L HA 0.330 4.670 4.340 0.000 0.000 0.256 393 L C -0.727 176.261 176.870 0.197 0.000 1.034 393 L CA -1.078 53.872 54.840 0.183 0.000 0.832 393 L CB 0.958 43.094 42.059 0.129 0.000 1.403 393 L HN 0.513 nan 8.230 nan 0.000 0.419 394 Y N 0.208 120.571 120.300 0.106 0.000 2.320 394 Y HA 0.612 5.162 4.550 0.000 0.000 0.334 394 Y C -0.905 175.053 175.900 0.097 0.000 1.055 394 Y CA -0.382 57.779 58.100 0.102 0.000 1.143 394 Y CB 1.304 39.823 38.460 0.098 0.000 1.193 394 Y HN 0.628 nan 8.280 nan 0.000 0.477 395 D N 3.509 123.562 120.400 -0.579 0.000 2.391 395 D HA 0.462 5.102 4.640 0.000 0.000 0.245 395 D C -0.449 175.555 176.300 -0.494 0.000 1.069 395 D CA 0.026 53.804 54.000 -0.370 0.000 0.831 395 D CB 2.028 42.721 40.800 -0.179 0.000 1.204 395 D HN 0.639 nan 8.370 nan 0.000 0.503 396 S N 2.576 118.177 115.700 -0.165 0.000 6.971 396 S HA 0.015 4.485 4.470 0.000 0.000 0.065 396 S C 0.165 174.911 174.600 0.244 0.000 1.372 396 S CA 0.589 58.784 58.200 -0.007 0.000 1.208 396 S CB -0.850 62.337 63.200 -0.021 0.000 1.531 396 S HN 0.480 nan 8.310 nan 0.000 0.542 397 F N 0.611 120.623 119.950 0.103 0.000 2.413 397 F HA -0.148 4.379 4.527 0.000 0.000 0.632 397 F C 0.182 176.029 175.800 0.080 0.000 0.497 397 F CA 1.439 59.493 58.000 0.091 0.000 1.237 397 F CB -1.519 37.510 39.000 0.049 0.000 2.014 397 F HN 0.586 nan 8.300 nan 0.000 0.260 398 A N 2.297 125.220 122.820 0.171 0.000 2.438 398 A HA 0.391 4.711 4.320 0.000 0.000 0.280 398 A C 0.476 178.093 177.584 0.055 0.000 1.160 398 A CA 0.303 52.381 52.037 0.068 0.000 0.821 398 A CB -0.374 18.674 19.000 0.079 0.000 1.101 398 A HN 0.347 nan 8.150 nan 0.000 0.515 399 E N 1.201 121.393 120.200 -0.014 0.000 2.249 399 E HA -0.114 4.236 4.350 0.000 0.000 0.335 399 E C 0.507 177.125 176.600 0.031 0.000 0.669 399 E CA 0.716 57.108 56.400 -0.015 0.000 1.245 399 E CB -0.380 29.301 29.700 -0.032 0.000 0.550 399 E HN 0.720 nan 8.360 nan 0.000 0.426 400 A N 4.151 126.996 122.820 0.042 0.000 2.331 400 A HA 0.159 4.479 4.320 0.000 0.000 0.283 400 A C 0.413 177.998 177.584 0.002 0.000 1.142 400 A CA -0.555 51.515 52.037 0.055 0.000 0.812 400 A CB 0.903 19.918 19.000 0.025 0.000 1.074 400 A HN 0.562 nan 8.150 nan 0.000 0.497 401 E N 1.462 121.668 120.200 0.011 0.000 2.318 401 E HA 0.179 4.529 4.350 0.000 0.000 0.265 401 E C 0.682 177.268 176.600 -0.023 0.000 1.069 401 E CA 0.066 56.463 56.400 -0.005 0.000 0.893 401 E CB 0.984 30.686 29.700 0.003 0.000 1.076 401 E HN 0.681 nan 8.360 nan 0.000 0.414 402 T N 3.100 117.640 114.554 -0.024 0.000 2.580 402 T HA -0.207 4.143 4.350 0.000 0.000 0.265 402 T C 1.086 175.761 174.700 -0.042 0.000 1.063 402 T CA 2.035 64.116 62.100 -0.033 0.000 1.170 402 T CB -0.344 68.512 68.868 -0.019 0.000 0.863 402 T HN 0.491 nan 8.240 nan 0.000 0.418 403 D N -0.077 120.305 120.400 -0.030 0.000 2.178 403 D HA -0.047 4.593 4.640 0.000 0.000 0.201 403 D C 2.297 178.577 176.300 -0.033 0.000 0.980 403 D CA 0.618 54.597 54.000 -0.035 0.000 0.842 403 D CB -0.137 40.650 40.800 -0.021 0.000 0.948 403 D HN 0.048 nan 8.370 nan 0.000 0.472 404 R N 0.011 120.501 120.500 -0.016 0.000 2.096 404 R HA -0.059 4.281 4.340 0.000 0.000 0.235 404 R C 1.773 178.079 176.300 0.010 0.000 1.127 404 R CA 0.821 56.927 56.100 0.011 0.000 0.968 404 R CB -0.528 29.790 30.300 0.030 0.000 0.861 404 R HN 0.222 nan 8.270 nan 0.000 0.440 405 L N -0.618 120.575 121.223 -0.050 0.000 2.056 405 L HA 0.107 4.447 4.340 0.000 0.000 0.202 405 L C 1.731 178.521 176.870 -0.134 0.000 1.086 405 L CA 1.404 56.171 54.840 -0.121 0.000 0.758 405 L CB -1.097 40.853 42.059 -0.181 0.000 0.912 405 L HN 0.167 nan 8.230 nan 0.000 0.446 406 L N 0.651 121.776 121.223 -0.162 0.000 2.151 406 L HA -0.341 3.999 4.340 0.000 0.000 0.219 406 L C 2.615 179.289 176.870 -0.326 0.000 1.083 406 L CA 2.293 56.963 54.840 -0.284 0.000 0.782 406 L CB -1.274 40.652 42.059 -0.222 0.000 0.891 406 L HN 0.491 nan 8.230 nan 0.000 0.439 407 A N -1.236 121.487 122.820 -0.163 0.000 1.902 407 A HA -0.202 4.118 4.320 0.000 0.000 0.217 407 A C 2.307 179.880 177.584 -0.018 0.000 1.181 407 A CA 1.726 53.706 52.037 -0.095 0.000 0.623 407 A CB -0.333 18.645 19.000 -0.037 0.000 0.818 407 A HN 0.430 nan 8.150 nan 0.000 0.443 408 K N -0.240 120.184 120.400 0.039 0.000 2.062 408 K HA 0.022 4.342 4.320 0.000 0.000 0.205 408 K C 1.906 178.583 176.600 0.129 0.000 1.051 408 K CA 1.195 57.590 56.287 0.179 0.000 0.941 408 K CB -0.453 32.235 32.500 0.313 0.000 0.719 408 K HN 0.495 nan 8.250 nan 0.000 0.440 409 L N 0.956 122.173 121.223 -0.011 0.000 2.046 409 L HA -0.163 4.177 4.340 0.000 0.000 0.208 409 L C 2.713 179.573 176.870 -0.017 0.000 1.077 409 L CA 1.231 56.068 54.840 -0.005 0.000 0.747 409 L CB -0.865 41.154 42.059 -0.066 0.000 0.896 409 L HN 0.144 nan 8.230 nan 0.000 0.432 410 A N -0.416 122.219 122.820 -0.308 0.000 1.940 410 A HA -0.290 4.030 4.320 0.000 0.000 0.219 410 A C 2.263 179.919 177.584 0.120 0.000 1.176 410 A CA 1.896 53.812 52.037 -0.201 0.000 0.631 410 A CB -0.875 17.958 19.000 -0.278 0.000 0.814 410 A HN 0.527 nan 8.150 nan 0.000 0.446 411 Y N 0.330 120.624 120.300 -0.010 0.000 2.163 411 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 411 Y C 2.276 178.198 175.900 0.037 0.000 1.136 411 Y CA 1.677 59.786 58.100 0.016 0.000 1.147 411 Y CB -0.719 37.747 38.460 0.010 0.000 0.987 411 Y HN 0.291 nan 8.280 nan 0.000 0.509 412 M N -0.112 119.336 119.600 -0.254 0.000 2.089 412 M HA -0.276 4.204 4.480 0.000 0.000 0.257 412 M C 2.293 178.489 176.300 -0.173 0.000 1.071 412 M CA 2.290 57.388 55.300 -0.338 0.000 1.096 412 M CB -0.587 31.966 32.600 -0.078 0.000 1.330 412 M HN 0.165 nan 8.290 nan 0.000 0.403 413 R N 0.887 121.402 120.500 0.024 0.000 2.092 413 R HA -0.069 4.271 4.340 0.000 0.000 0.226 413 R C 2.105 178.418 176.300 0.021 0.000 1.140 413 R CA 2.716 58.852 56.100 0.061 0.000 0.910 413 R CB -1.109 29.321 30.300 0.217 0.000 0.822 413 R HN 0.275 nan 8.270 nan 0.000 0.433 414 S N -0.526 115.224 115.700 0.083 0.000 2.371 414 S HA 0.040 4.510 4.470 0.000 0.000 0.224 414 S C 1.854 176.499 174.600 0.076 0.000 1.029 414 S CA 1.006 59.254 58.200 0.081 0.000 0.978 414 S CB -0.599 62.673 63.200 0.120 0.000 0.833 414 S HN 0.658 nan 8.310 nan 0.000 0.466 415 G N 1.629 110.500 108.800 0.119 0.000 2.456 415 G HA2 0.003 3.963 3.960 0.000 0.000 0.213 415 G HA3 0.003 3.963 3.960 0.000 0.000 0.213 415 G C 1.229 176.107 174.900 -0.036 0.000 1.215 415 G CA 0.284 45.511 45.100 0.212 0.000 0.805 415 G HN 0.415 nan 8.290 nan 0.000 0.537 416 L N 0.561 121.568 121.223 -0.359 0.000 2.418 416 L HA 0.229 4.569 4.340 0.000 0.000 0.218 416 L C 2.062 178.809 176.870 -0.205 0.000 1.125 416 L CA 0.525 55.142 54.840 -0.373 0.000 0.835 416 L CB -0.077 41.583 42.059 -0.665 0.000 0.953 416 L HN 0.460 nan 8.230 nan 0.000 0.454 417 G N -0.370 108.351 108.800 -0.132 0.000 2.147 417 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 417 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 417 G C 0.284 175.143 174.900 -0.067 0.000 1.005 417 G CA -0.010 45.044 45.100 -0.075 0.000 0.713 417 G HN 0.322 nan 8.290 nan 0.000 0.515 418 C N 0.658 119.918 119.300 -0.066 0.000 2.657 418 C HA 0.282 4.742 4.460 0.000 0.000 0.420 418 C C 1.657 176.596 174.990 -0.086 0.000 1.323 418 C CA 0.147 59.136 59.018 -0.049 0.000 1.894 418 C CB 0.513 28.246 27.740 -0.012 0.000 2.681 418 C HN 0.544 nan 8.230 nan 0.000 0.613 419 D N 0.445 120.770 120.400 -0.126 0.000 2.327 419 D HA 0.063 4.703 4.640 0.000 0.000 0.205 419 D C 0.137 176.306 176.300 -0.218 0.000 0.989 419 D CA 1.066 54.961 54.000 -0.175 0.000 0.873 419 D CB 0.488 41.161 40.800 -0.210 0.000 0.955 419 D HN 0.349 nan 8.370 nan 0.000 0.515 420 V N 2.022 121.821 119.914 -0.192 0.000 2.735 420 V HA 0.358 4.478 4.120 0.000 0.000 0.310 420 V C -0.503 175.562 176.094 -0.048 0.000 1.061 420 V CA -0.753 61.435 62.300 -0.186 0.000 0.913 420 V CB 3.027 34.684 31.823 -0.277 0.000 1.005 420 V HN -0.069 nan 8.190 nan 0.000 0.428 421 I N 4.861 125.429 120.570 -0.004 0.000 2.533 421 I HA 0.499 4.669 4.170 0.000 0.000 0.290 421 I C -0.924 175.257 176.117 0.107 0.000 1.056 421 I CA -0.551 60.794 61.300 0.076 0.000 1.057 421 I CB 2.149 40.218 38.000 0.116 0.000 1.240 421 I HN 0.360 nan 8.210 nan 0.000 0.423 422 I N 6.574 127.227 120.570 0.138 0.000 2.382 422 I HA 0.300 4.470 4.170 0.000 0.000 0.285 422 I C -0.392 175.802 176.117 0.127 0.000 1.007 422 I CA -0.755 60.634 61.300 0.148 0.000 1.142 422 I CB 1.680 39.783 38.000 0.171 0.000 1.289 422 I HN 0.306 nan 8.210 nan 0.000 0.453 423 L N 6.752 128.041 121.223 0.110 0.000 2.264 423 L HA 0.414 4.754 4.340 0.000 0.000 0.287 423 L C -0.044 176.882 176.870 0.094 0.000 1.039 423 L CA 0.120 55.014 54.840 0.090 0.000 0.829 423 L CB 0.571 42.674 42.059 0.073 0.000 1.211 423 L HN 0.425 nan 8.230 nan 0.000 0.427 424 D N 4.951 125.418 120.400 0.112 0.000 2.295 424 D HA 0.150 4.790 4.640 0.000 0.000 0.248 424 D C -0.576 175.847 176.300 0.206 0.000 1.154 424 D CA 0.260 54.339 54.000 0.132 0.000 0.857 424 D CB 0.277 41.166 40.800 0.147 0.000 1.117 424 D HN 0.620 nan 8.370 nan 0.000 0.468 425 H N 2.842 121.955 119.070 0.071 0.000 3.905 425 H HA -0.187 4.369 4.556 0.000 0.000 0.316 425 H C -0.745 174.624 175.328 0.068 0.000 0.831 425 H CA 0.227 56.339 56.048 0.107 0.000 0.929 425 H CB -0.556 29.290 29.762 0.140 0.000 1.374 425 H HN 0.567 nan 8.280 nan 0.000 0.337 426 I N 4.216 124.903 120.570 0.195 0.000 3.004 426 I HA 0.187 4.357 4.170 0.000 0.000 0.328 426 I C 0.006 176.234 176.117 0.185 0.000 1.296 426 I CA 0.286 61.675 61.300 0.148 0.000 1.005 426 I CB -0.071 37.971 38.000 0.069 0.000 1.928 426 I HN 0.372 nan 8.210 nan 0.000 0.545 427 S N 2.398 118.300 115.700 0.337 0.000 2.648 427 S HA 0.394 4.864 4.470 0.000 0.000 0.270 427 S C 0.661 175.327 174.600 0.110 0.000 1.080 427 S CA -0.206 58.142 58.200 0.246 0.000 1.159 427 S CB 0.503 63.946 63.200 0.404 0.000 1.091 427 S HN 0.369 nan 8.310 nan 0.000 0.605 428 I N 3.865 124.479 120.570 0.075 0.000 2.213 428 I HA 0.091 4.261 4.170 0.000 0.000 0.295 428 I C 1.500 177.610 176.117 -0.012 0.000 1.172 428 I CA -0.313 60.958 61.300 -0.050 0.000 1.443 428 I CB 0.177 38.107 38.000 -0.116 0.000 1.491 428 I HN 0.104 nan 8.210 nan 0.000 0.652 429 V N 3.175 123.087 119.914 -0.003 0.000 2.249 429 V HA -0.021 4.099 4.120 0.000 0.000 0.239 429 V C 1.207 177.292 176.094 -0.016 0.000 1.038 429 V CA 0.405 62.703 62.300 -0.002 0.000 1.005 429 V CB -0.494 31.333 31.823 0.007 0.000 0.646 429 V HN 0.396 nan 8.190 nan 0.000 0.455 430 V N 0.779 120.682 119.914 -0.018 0.000 6.104 430 V HA -0.125 3.995 4.120 0.000 0.000 0.260 430 V C 0.016 176.103 176.094 -0.011 0.000 0.610 430 V CA 1.073 63.362 62.300 -0.018 0.000 0.645 430 V CB -2.458 29.351 31.823 -0.023 0.000 0.494 430 V HN 1.175 nan 8.190 nan 0.000 0.545 431 S N 1.315 117.010 115.700 -0.008 0.000 2.579 431 S HA 0.823 5.293 4.470 0.000 0.000 0.272 431 S C 0.392 174.989 174.600 -0.004 0.000 1.141 431 S CA 0.328 58.525 58.200 -0.006 0.000 0.843 431 S CB 2.119 65.316 63.200 -0.005 0.000 1.122 431 S HN 2.340 nan 8.310 nan 0.000 0.468 432 A N 2.867 125.685 122.820 -0.003 0.000 1.594 432 A HA 0.001 4.321 4.320 0.000 0.000 0.309 432 A C 0.518 178.101 177.584 -0.002 0.000 1.079 432 A CA 1.109 53.145 52.037 -0.002 0.000 1.316 432 A CB -1.858 17.142 19.000 -0.001 0.000 0.863 432 A HN 1.623 nan 8.150 nan 0.000 0.223 433 S N 1.848 117.546 115.700 -0.003 0.000 2.465 433 S HA 0.638 5.108 4.470 0.000 0.000 0.279 433 S C 0.954 175.553 174.600 -0.002 0.000 1.201 433 S CA 0.131 58.329 58.200 -0.003 0.000 1.053 433 S CB 1.400 64.597 63.200 -0.005 0.000 0.953 433 S HN 2.281 nan 8.310 nan 0.000 0.488 434 G N 2.150 110.949 108.800 -0.002 0.000 2.665 434 G HA2 0.038 3.998 3.960 0.000 0.000 0.220 434 G HA3 0.038 3.998 3.960 0.000 0.000 0.220 434 G C -0.760 174.139 174.900 -0.000 0.000 1.002 434 G CA -0.735 44.365 45.100 -0.001 0.000 0.893 434 G HN 0.663 nan 8.290 nan 0.000 0.586 435 E N 1.707 121.907 120.200 0.000 0.000 2.316 435 E HA 0.471 4.821 4.350 0.000 0.000 0.254 435 E C 0.444 177.044 176.600 0.001 0.000 0.902 435 E CA -0.329 56.071 56.400 0.001 0.000 0.801 435 E CB 1.609 31.310 29.700 0.002 0.000 1.270 435 E HN 0.527 nan 8.360 nan 0.000 0.414 436 S N 3.132 118.833 115.700 0.001 0.000 2.536 436 S HA -0.171 4.299 4.470 0.000 0.000 0.294 436 S C 0.311 174.913 174.600 0.003 0.000 1.289 436 S CA -0.121 58.080 58.200 0.002 0.000 1.035 436 S CB 0.190 63.391 63.200 0.002 0.000 0.783 436 S HN 0.601 nan 8.310 nan 0.000 0.497 437 D N 1.561 121.963 120.400 0.003 0.000 4.656 437 D HA -0.135 4.505 4.640 0.000 0.000 0.222 437 D C 0.681 176.984 176.300 0.006 0.000 1.016 437 D CA 1.070 55.072 54.000 0.005 0.000 1.224 437 D CB -0.149 40.654 40.800 0.005 0.000 0.816 437 D HN 0.831 nan 8.370 nan 0.000 0.434 438 E N 1.971 122.176 120.200 0.007 0.000 2.510 438 E HA -0.179 4.171 4.350 0.000 0.000 0.202 438 E C 1.684 178.292 176.600 0.013 0.000 1.072 438 E CA 0.324 56.729 56.400 0.009 0.000 0.883 438 E CB 0.144 29.850 29.700 0.010 0.000 0.818 438 E HN 0.409 nan 8.360 nan 0.000 0.548 439 R N 0.860 121.367 120.500 0.012 0.000 2.159 439 R HA -0.128 4.212 4.340 0.000 0.000 0.237 439 R C 2.251 178.558 176.300 0.013 0.000 1.131 439 R CA 0.817 56.925 56.100 0.014 0.000 0.982 439 R CB -0.099 30.207 30.300 0.011 0.000 0.868 439 R HN -0.062 nan 8.270 nan 0.000 0.453 440 K N 0.745 121.152 120.400 0.011 0.000 2.062 440 K HA -0.039 4.281 4.320 0.000 0.000 0.205 440 K C 1.996 178.603 176.600 0.012 0.000 1.051 440 K CA 1.250 57.543 56.287 0.010 0.000 0.941 440 K CB 0.024 32.529 32.500 0.008 0.000 0.719 440 K HN 0.066 nan 8.250 nan 0.000 0.440 441 M N 0.404 120.011 119.600 0.012 0.000 2.080 441 M HA -0.172 4.308 4.480 0.000 0.000 0.260 441 M C 2.401 178.711 176.300 0.017 0.000 1.068 441 M CA 1.230 56.538 55.300 0.012 0.000 1.109 441 M CB -1.153 31.454 32.600 0.011 0.000 1.342 441 M HN 0.077 nan 8.290 nan 0.000 0.405 442 I N 0.963 121.545 120.570 0.021 0.000 2.493 442 I HA -0.247 3.923 4.170 0.000 0.000 0.254 442 I C 1.547 177.678 176.117 0.023 0.000 1.160 442 I CA 1.569 62.884 61.300 0.026 0.000 1.445 442 I CB -0.300 37.718 38.000 0.029 0.000 1.086 442 I HN 0.172 nan 8.210 nan 0.000 0.433 443 D N -0.135 120.277 120.400 0.020 0.000 2.162 443 D HA -0.117 4.523 4.640 0.000 0.000 0.205 443 D C 1.883 178.194 176.300 0.020 0.000 0.964 443 D CA 0.720 54.731 54.000 0.019 0.000 0.847 443 D CB -0.545 40.264 40.800 0.015 0.000 0.988 443 D HN 0.311 nan 8.370 nan 0.000 0.480 444 N N 0.816 119.527 118.700 0.017 0.000 2.142 444 N HA -0.106 4.634 4.740 0.000 0.000 0.186 444 N C 1.910 177.432 175.510 0.020 0.000 1.023 444 N CA 0.365 53.425 53.050 0.017 0.000 0.852 444 N CB -0.103 38.392 38.487 0.012 0.000 0.998 444 N HN 0.087 nan 8.380 nan 0.000 0.424 445 L N 1.213 122.447 121.223 0.020 0.000 2.012 445 L HA -0.111 4.229 4.340 0.000 0.000 0.210 445 L C 2.303 179.194 176.870 0.035 0.000 1.073 445 L CA 1.516 56.369 54.840 0.022 0.000 0.748 445 L CB -0.767 41.304 42.059 0.020 0.000 0.891 445 L HN 0.111 nan 8.230 nan 0.000 0.431 446 M N -0.307 119.314 119.600 0.035 0.000 2.115 446 M HA -0.249 4.231 4.480 0.000 0.000 0.258 446 M C 2.404 178.732 176.300 0.047 0.000 1.071 446 M CA 2.662 57.986 55.300 0.042 0.000 1.100 446 M CB -1.741 30.878 32.600 0.033 0.000 1.292 446 M HN 0.638 nan 8.290 nan 0.000 0.415 447 T N -1.629 112.947 114.554 0.038 0.000 2.802 447 T HA -0.219 4.131 4.350 0.000 0.000 0.269 447 T C 1.770 176.501 174.700 0.051 0.000 1.062 447 T CA 1.743 63.867 62.100 0.039 0.000 1.133 447 T CB -0.350 68.535 68.868 0.029 0.000 0.852 447 T HN 0.404 nan 8.240 nan 0.000 0.485 448 K N 0.199 120.631 120.400 0.053 0.000 2.186 448 K HA 0.300 4.620 4.320 0.000 0.000 0.202 448 K C 2.255 178.927 176.600 0.120 0.000 1.052 448 K CA 0.540 56.865 56.287 0.064 0.000 0.965 448 K CB -0.133 32.386 32.500 0.033 0.000 0.746 448 K HN 0.336 nan 8.250 nan 0.000 0.457 449 L N 0.755 122.054 121.223 0.127 0.000 2.044 449 L HA -0.138 4.202 4.340 0.000 0.000 0.205 449 L C 2.384 179.363 176.870 0.182 0.000 1.075 449 L CA 0.928 55.895 54.840 0.211 0.000 0.747 449 L CB -0.324 41.825 42.059 0.150 0.000 0.903 449 L HN -0.003 nan 8.230 nan 0.000 0.435 450 K N 0.920 121.379 120.400 0.100 0.000 2.020 450 K HA -0.147 4.173 4.320 0.000 0.000 0.212 450 K C 1.921 178.553 176.600 0.054 0.000 1.050 450 K CA 1.976 58.296 56.287 0.055 0.000 0.929 450 K CB -1.137 31.389 32.500 0.042 0.000 0.714 450 K HN 0.220 nan 8.250 nan 0.000 0.443 451 G N 0.188 109.036 108.800 0.081 0.000 2.446 451 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 451 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 451 G C 1.504 176.479 174.900 0.125 0.000 1.168 451 G CA 0.942 46.092 45.100 0.083 0.000 0.771 451 G HN 0.399 nan 8.290 nan 0.000 0.551 452 F N 2.809 122.764 119.950 0.008 0.000 2.065 452 F HA -0.090 4.437 4.527 0.000 0.000 0.298 452 F C 2.714 178.517 175.800 0.005 0.000 1.112 452 F CA 1.409 59.414 58.000 0.008 0.000 1.212 452 F CB -0.895 38.110 39.000 0.008 0.000 0.975 452 F HN 0.257 nan 8.300 nan 0.000 0.476 453 A N 0.239 122.863 122.820 -0.327 0.000 1.851 453 A HA -0.253 4.067 4.320 0.000 0.000 0.216 453 A C 2.357 179.789 177.584 -0.253 0.000 1.195 453 A CA 2.115 53.876 52.037 -0.460 0.000 0.622 453 A CB -1.107 17.743 19.000 -0.250 0.000 0.831 453 A HN 0.480 nan 8.150 nan 0.000 0.444 454 K N 0.085 120.416 120.400 -0.115 0.000 2.020 454 K HA -0.207 4.113 4.320 0.000 0.000 0.212 454 K C 2.413 178.979 176.600 -0.056 0.000 1.050 454 K CA 2.243 58.492 56.287 -0.062 0.000 0.929 454 K CB -0.232 32.257 32.500 -0.018 0.000 0.714 454 K HN 0.663 nan 8.250 nan 0.000 0.443 455 S N -0.369 115.311 115.700 -0.033 0.000 2.355 455 S HA -0.162 4.308 4.470 0.000 0.000 0.222 455 S C 2.147 176.731 174.600 -0.027 0.000 1.031 455 S CA 1.693 59.889 58.200 -0.006 0.000 0.993 455 S CB -1.132 62.092 63.200 0.041 0.000 0.859 455 S HN 0.557 nan 8.310 nan 0.000 0.453 456 T N -1.736 112.773 114.554 -0.076 0.000 2.904 456 T HA 0.339 4.689 4.350 0.000 0.000 0.267 456 T C 1.863 176.483 174.700 -0.133 0.000 1.059 456 T CA 1.123 63.166 62.100 -0.095 0.000 1.137 456 T CB -1.016 67.738 68.868 -0.190 0.000 0.879 456 T HN 1.307 nan 8.240 nan 0.000 0.467 457 G N 0.523 109.220 108.800 -0.172 0.000 2.179 457 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 457 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 457 G C 0.222 175.014 174.900 -0.180 0.000 0.977 457 G CA 0.156 45.170 45.100 -0.142 0.000 0.641 457 G HN 0.873 nan 8.290 nan 0.000 0.533 458 V N 0.215 119.974 119.914 -0.257 0.000 3.214 458 V HA 0.620 4.740 4.120 0.000 0.000 0.306 458 V C 0.947 176.891 176.094 -0.251 0.000 1.078 458 V CA -0.215 61.935 62.300 -0.251 0.000 1.077 458 V CB 1.724 33.378 31.823 -0.282 0.000 1.121 458 V HN 0.491 nan 8.190 nan 0.000 0.468 459 V N 5.659 125.434 119.914 -0.231 0.000 2.406 459 V HA 0.329 4.449 4.120 0.000 0.000 0.272 459 V C -0.130 175.871 176.094 -0.156 0.000 1.043 459 V CA -0.327 61.841 62.300 -0.220 0.000 0.915 459 V CB 1.041 32.669 31.823 -0.326 0.000 0.988 459 V HN 0.618 nan 8.190 nan 0.000 0.466 460 L N 6.624 127.785 121.223 -0.103 0.000 2.294 460 L HA 0.539 4.879 4.340 0.000 0.000 0.283 460 L C -0.355 176.538 176.870 0.038 0.000 1.015 460 L CA 0.144 54.968 54.840 -0.027 0.000 0.831 460 L CB 1.678 43.721 42.059 -0.027 0.000 1.217 460 L HN 0.450 nan 8.230 nan 0.000 0.420 461 V N 6.209 126.175 119.914 0.086 0.000 2.294 461 V HA 0.425 4.545 4.120 0.000 0.000 0.272 461 V C -0.209 175.959 176.094 0.124 0.000 1.027 461 V CA -0.553 61.838 62.300 0.151 0.000 0.823 461 V CB 1.556 33.535 31.823 0.261 0.000 1.030 461 V HN 0.439 nan 8.190 nan 0.000 0.457 462 V N 6.697 126.667 119.914 0.093 0.000 2.483 462 V HA 0.522 4.642 4.120 0.000 0.000 0.295 462 V C 0.018 176.130 176.094 0.030 0.000 1.035 462 V CA -0.517 61.822 62.300 0.064 0.000 0.896 462 V CB 2.096 33.950 31.823 0.053 0.000 0.986 462 V HN 0.625 nan 8.190 nan 0.000 0.447 463 I N 4.431 125.004 120.570 0.005 0.000 2.460 463 I HA 0.650 4.820 4.170 0.000 0.000 0.298 463 I C -0.100 175.933 176.117 -0.140 0.000 0.989 463 I CA -0.314 60.939 61.300 -0.079 0.000 1.173 463 I CB 1.606 39.550 38.000 -0.093 0.000 1.338 463 I HN 0.862 nan 8.210 nan 0.000 0.456 464 C N 3.823 122.987 119.300 -0.228 0.000 3.173 464 C HA 0.591 5.051 4.460 0.000 0.000 0.310 464 C C -0.223 174.558 174.990 -0.348 0.000 1.306 464 C CA -0.682 58.202 59.018 -0.223 0.000 1.426 464 C CB 1.832 29.519 27.740 -0.088 0.000 1.800 464 C HN 0.776 nan 8.230 nan 0.000 0.470 465 H N 0.059 119.007 119.070 -0.204 0.000 2.748 465 H HA 0.664 5.220 4.556 0.000 0.000 0.288 465 H C -0.474 174.810 175.328 -0.073 0.000 1.539 465 H CA -0.228 55.733 56.048 -0.145 0.000 1.577 465 H CB 0.882 30.558 29.762 -0.143 0.000 1.721 465 H HN 0.571 nan 8.280 nan 0.000 0.869 466 L N 0.584 121.885 121.223 0.130 0.000 2.322 466 L HA 0.346 4.686 4.340 0.000 0.000 0.269 466 L C 0.039 177.002 176.870 0.156 0.000 1.012 466 L CA -0.898 54.015 54.840 0.122 0.000 0.815 466 L CB 1.643 43.775 42.059 0.120 0.000 1.295 466 L HN 0.282 nan 8.230 nan 0.000 0.438 467 K N 1.671 122.154 120.400 0.138 0.000 2.322 467 K HA 0.102 4.422 4.320 0.000 0.000 0.283 467 K C -0.174 176.464 176.600 0.064 0.000 1.042 467 K CA -0.337 55.999 56.287 0.082 0.000 0.958 467 K CB 0.497 33.029 32.500 0.053 0.000 0.984 467 K HN 0.386 nan 8.250 nan 0.000 0.473 468 N N 5.198 123.903 118.700 0.009 0.000 2.402 468 N HA 0.021 4.761 4.740 0.000 0.000 0.259 468 N C -1.405 174.051 175.510 -0.090 0.000 1.167 468 N CA -1.357 51.651 53.050 -0.070 0.000 0.949 468 N CB 0.890 39.350 38.487 -0.044 0.000 1.212 468 N HN 0.453 nan 8.380 nan 0.000 0.493 469 P HA -0.145 nan 4.420 nan 0.000 0.216 469 P C -0.199 177.054 177.300 -0.079 0.000 1.153 469 P CA 1.001 64.037 63.100 -0.107 0.000 0.858 469 P CB 0.090 31.700 31.700 -0.150 0.000 0.789 470 D N -0.370 119.974 120.400 -0.093 0.000 2.720 470 D HA -0.145 4.495 4.640 0.000 0.000 0.229 470 D C 0.150 176.423 176.300 -0.045 0.000 1.198 470 D CA 1.007 54.970 54.000 -0.061 0.000 0.639 470 D CB -0.849 39.924 40.800 -0.045 0.000 1.003 470 D HN 0.137 nan 8.370 nan 0.000 0.411 471 K N 0.412 120.783 120.400 -0.048 0.000 3.152 471 K HA 0.478 4.798 4.320 0.000 0.000 0.206 471 K C -0.045 176.536 176.600 -0.032 0.000 1.284 471 K CA 0.344 56.612 56.287 -0.032 0.000 0.813 471 K CB -0.132 32.352 32.500 -0.026 0.000 1.185 471 K HN 0.407 nan 8.250 nan 0.000 0.550 472 G N 1.801 110.582 108.800 -0.031 0.000 2.315 472 G HA2 -0.056 3.904 3.960 0.000 0.000 0.296 472 G HA3 -0.056 3.904 3.960 0.000 0.000 0.296 472 G C -1.724 173.158 174.900 -0.030 0.000 1.289 472 G CA -0.928 44.157 45.100 -0.024 0.000 0.996 472 G HN 0.042 nan 8.290 nan 0.000 0.487 473 K N 0.441 120.828 120.400 -0.022 0.000 2.156 473 K HA 0.819 5.139 4.320 0.000 0.000 0.271 473 K C 0.246 176.829 176.600 -0.029 0.000 0.995 473 K CA 0.239 56.514 56.287 -0.020 0.000 0.890 473 K CB 1.456 33.953 32.500 -0.004 0.000 1.073 473 K HN 1.287 nan 8.250 nan 0.000 0.454 474 A N 1.422 124.213 122.820 -0.049 0.000 2.485 474 A HA 0.480 4.800 4.320 0.000 0.000 0.292 474 A C 0.436 178.025 177.584 0.009 0.000 1.147 474 A CA -0.589 51.401 52.037 -0.079 0.000 0.750 474 A CB 0.424 19.254 19.000 -0.283 0.000 1.331 474 A HN 0.974 nan 8.150 nan 0.000 0.419 475 H N 0.152 119.216 119.070 -0.011 0.000 1.465 475 H HA -0.318 4.239 4.556 0.000 0.000 0.093 475 H C 1.339 176.657 175.328 -0.016 0.000 1.276 475 H CA 1.915 57.953 56.048 -0.016 0.000 1.895 475 H CB -0.316 29.438 29.762 -0.014 0.000 2.251 475 H HN 0.756 nan 8.280 nan 0.000 0.958 476 E N 1.346 121.623 120.200 0.128 0.000 2.331 476 E HA -0.132 4.218 4.350 0.000 0.000 0.199 476 E C 0.770 177.393 176.600 0.039 0.000 1.008 476 E CA 1.208 57.644 56.400 0.060 0.000 0.843 476 E CB -0.235 29.489 29.700 0.040 0.000 0.761 476 E HN 0.716 nan 8.360 nan 0.000 0.507 477 E N -0.109 120.117 120.200 0.043 0.000 2.685 477 E HA 0.369 4.719 4.350 0.000 0.000 0.208 477 E C 0.601 177.222 176.600 0.034 0.000 0.996 477 E CA 0.097 56.514 56.400 0.029 0.000 1.054 477 E CB 0.769 30.480 29.700 0.020 0.000 1.075 477 E HN 0.257 nan 8.360 nan 0.000 0.460 478 G N 2.568 111.392 108.800 0.040 0.000 2.936 478 G HA2 -0.315 3.645 3.960 0.000 0.000 0.237 478 G HA3 -0.315 3.645 3.960 0.000 0.000 0.237 478 G C -0.447 174.486 174.900 0.054 0.000 1.403 478 G CA -0.456 44.666 45.100 0.036 0.000 1.011 478 G HN 0.367 nan 8.290 nan 0.000 0.568 479 R N 0.455 120.987 120.500 0.052 0.000 1.504 479 R HA -0.126 4.214 4.340 0.000 0.000 0.390 479 R C -2.488 173.847 176.300 0.059 0.000 1.308 479 R CA 0.879 57.017 56.100 0.064 0.000 1.250 479 R CB -0.985 29.371 30.300 0.093 0.000 3.548 479 R HN 0.655 nan 8.270 nan 0.000 0.480 480 P HA 0.055 nan 4.420 nan 0.000 0.271 480 P C -0.048 177.256 177.300 0.007 0.000 1.216 480 P CA -0.281 62.820 63.100 0.001 0.000 0.776 480 P CB 1.249 32.947 31.700 -0.002 0.000 0.881 481 V N 2.463 122.349 119.914 -0.046 0.000 2.546 481 V HA 0.450 4.570 4.120 0.000 0.000 0.284 481 V C 0.194 176.265 176.094 -0.037 0.000 1.050 481 V CA -0.006 62.264 62.300 -0.051 0.000 0.981 481 V CB 0.922 32.649 31.823 -0.160 0.000 0.990 481 V HN 0.812 nan 8.190 nan 0.000 0.474 482 S N 5.574 121.269 115.700 -0.007 0.000 2.718 482 S HA 0.517 4.987 4.470 0.000 0.000 0.300 482 S C 0.926 175.517 174.600 -0.016 0.000 1.117 482 S CA -0.613 57.581 58.200 -0.011 0.000 1.002 482 S CB 1.441 64.643 63.200 0.004 0.000 1.092 482 S HN 0.716 nan 8.310 nan 0.000 0.542 483 I N 1.205 121.765 120.570 -0.016 0.000 2.286 483 I HA -0.169 4.001 4.170 0.000 0.000 0.248 483 I C 2.970 179.083 176.117 -0.006 0.000 1.115 483 I CA 1.670 62.960 61.300 -0.016 0.000 1.392 483 I CB -0.983 37.009 38.000 -0.013 0.000 1.065 483 I HN 0.973 nan 8.210 nan 0.000 0.418 484 T N -1.626 112.929 114.554 0.002 0.000 2.720 484 T HA -0.230 4.120 4.350 0.000 0.000 0.268 484 T C 1.452 176.162 174.700 0.016 0.000 1.037 484 T CA 1.668 63.773 62.100 0.008 0.000 1.144 484 T CB -0.602 68.272 68.868 0.009 0.000 0.864 484 T HN 0.191 nan 8.240 nan 0.000 0.444 485 D N 1.253 121.668 120.400 0.026 0.000 2.357 485 D HA 0.031 4.672 4.640 0.000 0.000 0.216 485 D C 0.613 176.939 176.300 0.043 0.000 0.973 485 D CA 0.316 54.347 54.000 0.052 0.000 0.912 485 D CB -0.634 40.221 40.800 0.091 0.000 0.900 485 D HN 0.476 nan 8.370 nan 0.000 0.501 486 L N 1.314 122.547 121.223 0.016 0.000 2.499 486 L HA 0.028 4.368 4.340 0.000 0.000 0.273 486 L C 1.260 178.141 176.870 0.019 0.000 1.195 486 L CA -0.049 54.795 54.840 0.007 0.000 0.882 486 L CB 0.541 42.596 42.059 -0.007 0.000 1.133 486 L HN -0.104 nan 8.230 nan 0.000 0.483 487 R N 2.092 122.606 120.500 0.024 0.000 2.694 487 R HA 0.210 4.550 4.340 0.000 0.000 0.268 487 R C 0.245 176.560 176.300 0.026 0.000 1.061 487 R CA 0.626 56.746 56.100 0.034 0.000 1.133 487 R CB 0.604 30.933 30.300 0.049 0.000 1.020 487 R HN 0.890 nan 8.270 nan 0.000 0.475 488 G N 1.680 110.497 108.800 0.028 0.000 3.413 488 G HA2 -0.247 3.713 3.960 0.000 0.000 0.556 488 G HA3 -0.247 3.713 3.960 0.000 0.000 0.556 488 G C -0.335 174.576 174.900 0.018 0.000 0.870 488 G CA -0.162 44.953 45.100 0.024 0.000 0.729 488 G HN 0.550 nan 8.290 nan 0.000 0.428 489 S N 1.433 117.143 115.700 0.016 0.000 2.885 489 S HA 0.289 4.759 4.470 0.000 0.000 0.334 489 S C 1.778 176.385 174.600 0.012 0.000 1.224 489 S CA 0.718 58.926 58.200 0.013 0.000 1.080 489 S CB 0.584 63.791 63.200 0.011 0.000 0.801 489 S HN 2.158 nan 8.310 nan 0.000 0.510 490 G N 2.926 111.732 108.800 0.010 0.000 2.186 490 G HA2 -0.000 3.960 3.960 0.000 0.000 0.281 490 G HA3 -0.000 3.960 3.960 0.000 0.000 0.281 490 G C 0.927 175.833 174.900 0.009 0.000 0.554 490 G CA 0.280 45.385 45.100 0.008 0.000 1.846 490 G HN 0.906 nan 8.290 nan 0.000 0.523 491 A N 1.038 123.865 122.820 0.012 0.000 1.942 491 A HA 0.278 4.598 4.320 0.000 0.000 0.209 491 A C 2.256 179.848 177.584 0.014 0.000 1.214 491 A CA 1.175 53.220 52.037 0.013 0.000 0.686 491 A CB -0.062 18.947 19.000 0.015 0.000 0.871 491 A HN 0.544 nan 8.150 nan 0.000 0.460 492 L N 0.925 122.157 121.223 0.014 0.000 2.046 492 L HA -0.085 4.255 4.340 0.000 0.000 0.208 492 L C 2.307 179.182 176.870 0.010 0.000 1.077 492 L CA 2.115 56.963 54.840 0.014 0.000 0.747 492 L CB -1.352 40.714 42.059 0.011 0.000 0.896 492 L HN 0.553 nan 8.230 nan 0.000 0.432 493 R N 0.211 120.714 120.500 0.006 0.000 2.276 493 R HA -0.212 4.128 4.340 0.000 0.000 0.243 493 R C 1.774 178.078 176.300 0.007 0.000 1.161 493 R CA 1.800 57.902 56.100 0.003 0.000 1.007 493 R CB -0.395 29.906 30.300 0.001 0.000 0.867 493 R HN 0.630 nan 8.270 nan 0.000 0.472 494 Q N -0.568 119.238 119.800 0.010 0.000 2.462 494 Q HA 0.106 4.446 4.340 0.000 0.000 0.224 494 Q C 1.822 177.832 176.000 0.016 0.000 0.911 494 Q CA -0.115 55.695 55.803 0.012 0.000 0.925 494 Q CB 0.233 28.977 28.738 0.011 0.000 1.063 494 Q HN 0.188 nan 8.270 nan 0.000 0.572 495 L N 1.523 122.757 121.223 0.018 0.000 2.141 495 L HA 0.007 4.347 4.340 0.000 0.000 0.209 495 L C 1.430 178.315 176.870 0.025 0.000 1.094 495 L CA 1.159 56.012 54.840 0.022 0.000 0.763 495 L CB -1.106 40.969 42.059 0.026 0.000 0.908 495 L HN 0.121 nan 8.230 nan 0.000 0.437 496 S N -0.669 115.046 115.700 0.024 0.000 2.580 496 S HA 0.095 4.565 4.470 0.000 0.000 0.274 496 S C 0.673 175.292 174.600 0.032 0.000 1.329 496 S CA -0.582 57.634 58.200 0.027 0.000 1.036 496 S CB 1.147 64.360 63.200 0.022 0.000 0.919 496 S HN 0.233 nan 8.310 nan 0.000 0.515 497 D N 1.077 121.502 120.400 0.042 0.000 2.346 497 D HA 0.124 4.764 4.640 0.000 0.000 0.206 497 D C -0.243 176.097 176.300 0.066 0.000 1.001 497 D CA 0.685 54.719 54.000 0.058 0.000 0.871 497 D CB 0.340 41.183 40.800 0.072 0.000 0.943 497 D HN 0.618 nan 8.370 nan 0.000 0.518 498 T N 1.063 115.651 114.554 0.057 0.000 3.293 498 T HA 0.382 4.732 4.350 0.000 0.000 0.320 498 T C -0.279 174.433 174.700 0.019 0.000 0.995 498 T CA -0.477 61.654 62.100 0.051 0.000 1.041 498 T CB 1.760 70.681 68.868 0.089 0.000 1.058 498 T HN -0.123 nan 8.240 nan 0.000 0.453 499 I N 4.289 124.851 120.570 -0.014 0.000 2.339 499 I HA 0.444 4.614 4.170 0.000 0.000 0.290 499 I C -0.465 175.591 176.117 -0.102 0.000 0.994 499 I CA -0.983 60.288 61.300 -0.049 0.000 1.191 499 I CB 1.113 39.085 38.000 -0.046 0.000 1.343 499 I HN 0.388 nan 8.210 nan 0.000 0.458 500 I N 5.633 126.113 120.570 -0.150 0.000 2.377 500 I HA 0.577 4.747 4.170 0.000 0.000 0.293 500 I C 0.278 176.233 176.117 -0.270 0.000 0.987 500 I CA -0.511 60.636 61.300 -0.255 0.000 1.185 500 I CB 1.447 39.220 38.000 -0.378 0.000 1.341 500 I HN 0.549 nan 8.210 nan 0.000 0.455 501 A N 7.056 129.709 122.820 -0.278 0.000 2.371 501 A HA 0.836 5.156 4.320 0.000 0.000 0.311 501 A C -1.139 176.263 177.584 -0.303 0.000 1.068 501 A CA -0.470 51.408 52.037 -0.264 0.000 0.744 501 A CB 1.347 20.227 19.000 -0.202 0.000 1.239 501 A HN 0.488 nan 8.150 nan 0.000 0.435 502 L N 1.633 122.675 121.223 -0.302 0.000 2.317 502 L HA 0.602 4.942 4.340 0.000 0.000 0.281 502 L C 0.116 176.851 176.870 -0.226 0.000 1.024 502 L CA 0.215 54.884 54.840 -0.285 0.000 0.810 502 L CB 1.608 43.489 42.059 -0.297 0.000 1.240 502 L HN 0.815 nan 8.230 nan 0.000 0.427 503 E N 2.857 122.943 120.200 -0.189 0.000 2.317 503 E HA 0.851 5.201 4.350 0.000 0.000 0.270 503 E C -1.033 175.509 176.600 -0.097 0.000 0.885 503 E CA -1.029 55.288 56.400 -0.138 0.000 0.760 503 E CB 3.185 32.817 29.700 -0.114 0.000 1.227 503 E HN 0.502 nan 8.360 nan 0.000 0.434 504 R N 1.323 121.785 120.500 -0.062 0.000 2.753 504 R HA 0.256 4.596 4.340 0.000 0.000 0.272 504 R C -1.975 174.316 176.300 -0.015 0.000 1.034 504 R CA -0.705 55.372 56.100 -0.038 0.000 0.869 504 R CB 1.084 31.352 30.300 -0.054 0.000 1.264 504 R HN 0.577 nan 8.270 nan 0.000 0.481 505 N N 1.736 120.432 118.700 -0.007 0.000 2.800 505 N HA 0.053 4.793 4.740 0.000 0.000 0.240 505 N C 0.302 175.814 175.510 0.004 0.000 1.096 505 N CA -0.469 52.584 53.050 0.005 0.000 0.877 505 N CB 1.085 39.579 38.487 0.012 0.000 1.138 505 N HN 0.689 nan 8.380 nan 0.000 0.509 506 Q N 0.895 120.697 119.800 0.004 0.000 2.488 506 Q HA -0.106 4.234 4.340 0.000 0.000 0.211 506 Q C 0.242 176.250 176.000 0.013 0.000 0.967 506 Q CA 0.943 56.751 55.803 0.007 0.000 0.926 506 Q CB 0.100 28.840 28.738 0.003 0.000 0.992 506 Q HN 0.448 nan 8.270 nan 0.000 0.506 507 Q N 0.541 120.350 119.800 0.013 0.000 2.241 507 Q HA 0.352 4.692 4.340 0.000 0.000 0.296 507 Q C -0.403 175.606 176.000 0.014 0.000 0.889 507 Q CA -0.013 55.798 55.803 0.014 0.000 1.089 507 Q CB 1.188 29.935 28.738 0.014 0.000 1.195 507 Q HN 0.469 nan 8.270 nan 0.000 0.451 508 G N -1.455 107.353 108.800 0.013 0.000 3.247 508 G HA2 0.139 4.099 3.960 0.000 0.000 0.199 508 G HA3 0.139 4.099 3.960 0.000 0.000 0.199 508 G C -0.036 174.871 174.900 0.012 0.000 1.172 508 G CA -0.271 44.837 45.100 0.013 0.000 0.844 508 G HN 0.098 nan 8.290 nan 0.000 0.619 509 D N -0.166 120.240 120.400 0.010 0.000 2.202 509 D HA 0.055 4.695 4.640 0.000 0.000 0.214 509 D C 1.006 177.306 176.300 0.001 0.000 0.967 509 D CA 0.976 54.981 54.000 0.009 0.000 0.871 509 D CB 0.150 40.959 40.800 0.015 0.000 1.020 509 D HN 0.138 nan 8.370 nan 0.000 0.474 510 M N 1.270 120.861 119.600 -0.016 0.000 2.901 510 M HA 0.232 4.712 4.480 0.000 0.000 0.294 510 M C -2.140 174.148 176.300 -0.020 0.000 1.255 510 M CA -1.592 53.689 55.300 -0.032 0.000 1.274 510 M CB 1.903 34.447 32.600 -0.093 0.000 1.173 510 M HN -0.258 nan 8.290 nan 0.000 0.525 511 P HA -0.058 nan 4.420 nan 0.000 0.230 511 P C -0.012 177.312 177.300 0.039 0.000 1.158 511 P CA 1.151 64.263 63.100 0.019 0.000 0.769 511 P CB 0.065 31.784 31.700 0.031 0.000 0.807 512 N N -1.399 117.332 118.700 0.052 0.000 2.322 512 N HA 0.063 4.803 4.740 0.000 0.000 0.181 512 N C 0.181 175.733 175.510 0.071 0.000 1.088 512 N CA -0.127 52.988 53.050 0.109 0.000 0.885 512 N CB -0.410 38.151 38.487 0.124 0.000 1.013 512 N HN 0.054 nan 8.380 nan 0.000 0.472 513 L N 1.909 123.130 121.223 -0.002 0.000 2.385 513 L HA 0.342 4.682 4.340 0.000 0.000 0.281 513 L C -0.476 176.391 176.870 -0.005 0.000 1.106 513 L CA -0.452 54.366 54.840 -0.037 0.000 0.856 513 L CB 0.528 42.468 42.059 -0.198 0.000 1.186 513 L HN -0.076 nan 8.230 nan 0.000 0.453 514 V N 7.170 127.102 119.914 0.029 0.000 2.513 514 V HA 0.491 4.611 4.120 0.000 0.000 0.299 514 V C -0.628 175.448 176.094 -0.030 0.000 1.035 514 V CA -0.822 61.469 62.300 -0.014 0.000 0.889 514 V CB 1.883 33.679 31.823 -0.045 0.000 0.988 514 V HN 0.804 nan 8.190 nan 0.000 0.440 515 L N 6.707 127.855 121.223 -0.124 0.000 2.325 515 L HA 0.700 5.040 4.340 0.000 0.000 0.279 515 L C -0.900 175.765 176.870 -0.341 0.000 1.054 515 L CA -0.331 54.292 54.840 -0.362 0.000 0.804 515 L CB 1.809 43.646 42.059 -0.370 0.000 1.200 515 L HN 0.551 nan 8.230 nan 0.000 0.436 516 V N 5.685 125.357 119.914 -0.402 0.000 2.326 516 V HA 0.434 4.554 4.120 0.000 0.000 0.281 516 V C -0.056 175.853 176.094 -0.308 0.000 1.015 516 V CA -0.511 61.581 62.300 -0.347 0.000 0.823 516 V CB 1.078 32.712 31.823 -0.316 0.000 1.009 516 V HN 0.737 nan 8.190 nan 0.000 0.436 517 R N 4.248 124.583 120.500 -0.276 0.000 2.255 517 R HA 0.535 4.875 4.340 0.000 0.000 0.326 517 R C -0.963 175.224 176.300 -0.188 0.000 0.986 517 R CA -0.837 55.138 56.100 -0.208 0.000 0.847 517 R CB 1.079 31.275 30.300 -0.173 0.000 1.111 517 R HN 0.541 nan 8.270 nan 0.000 0.452 518 I N 6.245 126.727 120.570 -0.145 0.000 2.278 518 I HA 0.004 4.174 4.170 0.000 0.000 0.296 518 I C 0.832 176.899 176.117 -0.083 0.000 1.121 518 I CA 0.009 61.239 61.300 -0.117 0.000 1.267 518 I CB 1.069 39.022 38.000 -0.079 0.000 1.447 518 I HN 0.738 nan 8.210 nan 0.000 0.509 519 L N 5.463 126.633 121.223 -0.088 0.000 2.275 519 L HA 0.054 4.394 4.340 0.000 0.000 0.215 519 L C 0.925 177.773 176.870 -0.037 0.000 1.119 519 L CA 1.145 55.948 54.840 -0.063 0.000 0.790 519 L CB -0.597 41.420 42.059 -0.070 0.000 0.919 519 L HN 0.592 nan 8.230 nan 0.000 0.443 520 K N -1.672 118.711 120.400 -0.029 0.000 2.589 520 K HA 0.283 4.603 4.320 0.000 0.000 0.265 520 K C -1.892 174.717 176.600 0.014 0.000 0.935 520 K CA -0.608 55.677 56.287 -0.004 0.000 0.850 520 K CB 1.115 33.614 32.500 -0.002 0.000 1.372 520 K HN -0.213 nan 8.250 nan 0.000 0.420 521 C N 5.792 125.115 119.300 0.038 0.000 3.354 521 C HA 0.367 4.827 4.460 0.000 0.000 0.314 521 C C 1.406 176.458 174.990 0.102 0.000 1.019 521 C CA -0.559 58.503 59.018 0.074 0.000 1.293 521 C CB -0.120 27.669 27.740 0.081 0.000 1.747 521 C HN 1.180 nan 8.230 nan 0.000 0.580 522 R N 1.197 121.754 120.500 0.096 0.000 2.273 522 R HA -0.246 4.094 4.340 0.000 0.000 0.229 522 R C 1.732 178.105 176.300 0.122 0.000 1.104 522 R CA 2.881 59.035 56.100 0.090 0.000 0.870 522 R CB -0.681 29.674 30.300 0.092 0.000 0.894 522 R HN 0.774 nan 8.270 nan 0.000 0.421 523 F N 0.417 120.380 119.950 0.020 0.000 2.064 523 F HA -0.390 4.137 4.527 0.000 0.000 0.293 523 F C 2.609 178.422 175.800 0.021 0.000 1.086 523 F CA 2.813 60.826 58.000 0.022 0.000 1.242 523 F CB -0.580 38.435 39.000 0.026 0.000 0.970 523 F HN 0.426 nan 8.300 nan 0.000 0.494 524 T N -3.996 110.750 114.554 0.319 0.000 3.023 524 T HA 0.378 4.728 4.350 0.000 0.000 0.249 524 T C 1.807 176.564 174.700 0.096 0.000 1.050 524 T CA 0.802 63.026 62.100 0.206 0.000 1.088 524 T CB 0.201 69.202 68.868 0.222 0.000 0.946 524 T HN 0.816 nan 8.240 nan 0.000 0.480 525 G N 1.497 110.347 108.800 0.082 0.000 2.245 525 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 525 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 525 G C -0.077 174.848 174.900 0.042 0.000 0.985 525 G CA 0.284 45.411 45.100 0.046 0.000 0.625 525 G HN 0.710 nan 8.290 nan 0.000 0.536 526 D N 2.024 122.458 120.400 0.056 0.000 2.346 526 D HA 0.483 5.123 4.640 0.000 0.000 0.260 526 D C 1.215 177.533 176.300 0.030 0.000 1.252 526 D CA 1.076 55.102 54.000 0.044 0.000 0.895 526 D CB 0.343 41.176 40.800 0.056 0.000 1.097 526 D HN 0.562 nan 8.370 nan 0.000 0.489 527 T N 0.180 114.743 114.554 0.015 0.000 2.804 527 T HA 0.852 5.202 4.350 0.000 0.000 0.272 527 T C 0.543 175.237 174.700 -0.010 0.000 0.986 527 T CA -0.148 61.952 62.100 -0.001 0.000 0.999 527 T CB 1.438 70.304 68.868 -0.004 0.000 1.307 527 T HN 0.602 nan 8.240 nan 0.000 0.586 528 G N -0.071 108.714 108.800 -0.025 0.000 2.592 528 G HA2 0.025 3.985 3.960 0.000 0.000 0.684 528 G HA3 0.025 3.985 3.960 0.000 0.000 0.684 528 G C -0.601 174.267 174.900 -0.053 0.000 1.291 528 G CA -0.658 44.425 45.100 -0.030 0.000 0.891 528 G HN 1.063 nan 8.290 nan 0.000 0.544 529 I N 1.572 122.107 120.570 -0.058 0.000 2.671 529 I HA 0.256 4.426 4.170 0.000 0.000 0.285 529 I C 1.846 177.911 176.117 -0.086 0.000 1.148 529 I CA 0.690 61.929 61.300 -0.102 0.000 1.386 529 I CB 0.696 38.639 38.000 -0.095 0.000 1.406 529 I HN 0.886 nan 8.210 nan 0.000 0.540 530 A N 5.256 128.005 122.820 -0.118 0.000 1.930 530 A HA 0.421 4.741 4.320 0.000 0.000 0.215 530 A C 1.224 178.780 177.584 -0.047 0.000 1.176 530 A CA 1.271 53.264 52.037 -0.073 0.000 0.632 530 A CB -0.205 18.741 19.000 -0.091 0.000 0.819 530 A HN 0.905 nan 8.150 nan 0.000 0.445 531 G N -3.170 105.553 108.800 -0.129 0.000 2.360 531 G HA2 0.438 4.398 3.960 0.000 0.000 0.276 531 G HA3 0.438 4.398 3.960 0.000 0.000 0.276 531 G C -1.490 173.284 174.900 -0.211 0.000 1.256 531 G CA -0.496 44.593 45.100 -0.019 0.000 0.890 531 G HN 0.196 nan 8.290 nan 0.000 0.486 532 Y N -0.915 119.414 120.300 0.047 0.000 2.638 532 Y HA 0.888 5.438 4.550 0.000 0.000 0.339 532 Y C 0.486 176.410 175.900 0.041 0.000 1.084 532 Y CA -0.863 57.259 58.100 0.037 0.000 1.068 532 Y CB 2.410 40.912 38.460 0.070 0.000 1.294 532 Y HN 0.600 nan 8.280 nan 0.000 0.480 533 M N 0.574 120.289 119.600 0.193 0.000 2.578 533 M HA 0.379 4.859 4.480 0.000 0.000 0.276 533 M C -1.721 174.656 176.300 0.128 0.000 1.245 533 M CA -0.702 54.687 55.300 0.149 0.000 0.871 533 M CB 3.350 36.033 32.600 0.138 0.000 1.722 533 M HN 0.578 nan 8.290 nan 0.000 0.473 534 E N 0.843 121.122 120.200 0.132 0.000 2.222 534 E HA 0.334 4.684 4.350 0.000 0.000 0.267 534 E C -1.922 174.794 176.600 0.193 0.000 0.884 534 E CA -0.716 55.760 56.400 0.126 0.000 0.764 534 E CB 2.908 32.654 29.700 0.076 0.000 1.169 534 E HN 0.444 nan 8.360 nan 0.000 0.413 535 Y N 2.614 122.940 120.300 0.043 0.000 2.336 535 Y HA 0.113 4.663 4.550 0.000 0.000 0.335 535 Y C -0.154 175.779 175.900 0.055 0.000 1.046 535 Y CA -0.443 57.689 58.100 0.054 0.000 1.198 535 Y CB 0.561 39.042 38.460 0.035 0.000 1.182 535 Y HN 0.464 nan 8.280 nan 0.000 0.502 536 N N 5.544 123.997 118.700 -0.412 0.000 2.546 536 N HA 0.142 4.882 4.740 0.000 0.000 0.238 536 N C 0.353 175.548 175.510 -0.526 0.000 0.984 536 N CA -0.359 52.499 53.050 -0.321 0.000 0.935 536 N CB 0.544 38.943 38.487 -0.146 0.000 1.122 536 N HN 0.712 nan 8.380 nan 0.000 0.510 537 K N 1.194 121.356 120.400 -0.396 0.000 2.362 537 K HA -0.146 4.174 4.320 0.000 0.000 0.202 537 K C 1.030 177.541 176.600 -0.149 0.000 1.045 537 K CA 0.907 57.033 56.287 -0.268 0.000 0.936 537 K CB 0.248 32.699 32.500 -0.081 0.000 0.747 537 K HN 0.616 nan 8.250 nan 0.000 0.467 538 E N -0.167 119.955 120.200 -0.129 0.000 2.014 538 E HA -0.098 4.252 4.350 0.000 0.000 0.190 538 E C 2.262 178.832 176.600 -0.050 0.000 0.980 538 E CA 1.825 58.183 56.400 -0.069 0.000 0.807 538 E CB -0.283 29.379 29.700 -0.063 0.000 0.770 538 E HN 0.410 nan 8.360 nan 0.000 0.451 539 T N -2.480 112.041 114.554 -0.056 0.000 2.904 539 T HA 0.071 4.421 4.350 0.000 0.000 0.267 539 T C 1.581 176.379 174.700 0.163 0.000 1.059 539 T CA 1.335 63.455 62.100 0.033 0.000 1.137 539 T CB -0.034 68.814 68.868 -0.033 0.000 0.879 539 T HN 0.332 nan 8.240 nan 0.000 0.467 540 G N -0.009 108.791 108.800 -0.000 0.000 2.157 540 G HA2 -0.185 3.775 3.960 0.000 0.000 0.248 540 G HA3 -0.185 3.775 3.960 0.000 0.000 0.248 540 G C -0.165 174.817 174.900 0.137 0.000 0.979 540 G CA -0.128 44.982 45.100 0.016 0.000 0.650 540 G HN 0.538 nan 8.290 nan 0.000 0.529 541 W N -1.160 120.076 121.300 -0.108 0.000 2.367 541 W HA 0.779 5.439 4.660 0.000 0.000 0.369 541 W C 0.189 176.771 176.519 0.105 0.000 1.276 541 W CA -0.982 56.371 57.345 0.013 0.000 1.415 541 W CB 0.692 30.127 29.460 -0.042 0.000 1.306 541 W HN 0.008 nan 8.180 nan 0.000 0.669 542 L N 2.400 123.862 121.223 0.399 0.000 2.435 542 L HA 0.265 4.605 4.340 0.000 0.000 0.253 542 L C -0.204 176.844 176.870 0.297 0.000 1.087 542 L CA -0.532 54.507 54.840 0.331 0.000 0.950 542 L CB -0.140 42.069 42.059 0.249 0.000 1.304 542 L HN 0.291 nan 8.230 nan 0.000 0.453 543 E N 4.260 124.603 120.200 0.238 0.000 2.398 543 E HA 0.137 4.487 4.350 0.000 0.000 0.263 543 E C -2.095 174.587 176.600 0.136 0.000 1.046 543 E CA -1.510 54.987 56.400 0.161 0.000 0.908 543 E CB 0.226 29.973 29.700 0.078 0.000 0.963 543 E HN 0.311 nan 8.360 nan 0.000 0.431 544 P HA -0.057 nan 4.420 nan 0.000 0.268 544 P C -0.773 176.584 177.300 0.095 0.000 1.205 544 P CA 0.145 63.309 63.100 0.106 0.000 0.771 544 P CB 1.175 32.925 31.700 0.082 0.000 0.858 545 S N 1.307 117.077 115.700 0.116 0.000 2.595 545 S HA 0.606 5.076 4.470 0.000 0.000 0.281 545 S C -0.910 173.763 174.600 0.121 0.000 1.117 545 S CA -0.578 57.688 58.200 0.109 0.000 0.873 545 S CB 1.048 64.318 63.200 0.116 0.000 1.108 545 S HN 0.481 nan 8.310 nan 0.000 0.477 546 S N 2.531 118.289 115.700 0.096 0.000 2.498 546 S HA 0.797 5.267 4.470 0.000 0.000 0.317 546 S C -1.038 173.619 174.600 0.094 0.000 1.090 546 S CA -0.514 57.734 58.200 0.080 0.000 1.089 546 S CB 0.997 64.225 63.200 0.046 0.000 0.997 546 S HN 0.820 nan 8.310 nan 0.000 0.470 547 Y N 1.468 121.666 120.300 -0.171 0.000 2.741 547 Y HA 0.608 5.158 4.550 0.000 0.000 0.339 547 Y C -1.760 173.889 175.900 -0.417 0.000 1.226 547 Y CA -0.186 57.712 58.100 -0.338 0.000 1.072 547 Y CB 1.363 39.505 38.460 -0.530 0.000 1.331 547 Y HN 1.205 nan 8.280 nan 0.000 0.453 548 S N 1.593 116.493 115.700 -1.334 0.000 2.428 548 S HA 0.577 5.047 4.470 0.000 0.000 0.269 548 S C -0.690 173.351 174.600 -0.932 0.000 1.026 548 S CA -0.384 57.334 58.200 -0.802 0.000 1.019 548 S CB 0.251 63.228 63.200 -0.372 0.000 1.191 548 S HN 1.307 nan 8.310 nan 0.000 0.429 549 G N 0.000 108.474 108.800 -0.543 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 44.990 45.100 -0.183 0.000 0.502 549 G HN 0.000 nan 8.290 nan 0.000 0.925