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_C 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 0.969 121.367 120.400 -0.004 0.000 2.329 263 D HA 0.577 5.217 4.640 -0.000 0.000 0.232 263 D C 1.016 177.312 176.300 -0.005 0.000 1.088 263 D CA -0.065 53.932 54.000 -0.005 0.000 0.835 263 D CB 1.576 42.373 40.800 -0.004 0.000 1.078 263 D HN 0.412 nan 8.370 nan 0.000 0.495 264 G N 0.767 109.563 108.800 -0.006 0.000 4.750 264 G HA2 0.131 4.091 3.960 -0.000 0.000 0.266 264 G HA3 0.131 4.091 3.960 -0.000 0.000 0.266 264 G C -0.381 174.513 174.900 -0.009 0.000 1.000 264 G CA -0.176 44.920 45.100 -0.008 0.000 0.776 264 G HN 0.354 nan 8.290 nan 0.000 0.357 265 V N 2.656 122.565 119.914 -0.009 0.000 2.320 265 V HA 0.338 4.458 4.120 -0.000 0.000 0.265 265 V C 0.344 176.432 176.094 -0.010 0.000 1.048 265 V CA -0.569 61.726 62.300 -0.009 0.000 0.865 265 V CB 0.924 32.742 31.823 -0.008 0.000 1.043 265 V HN 0.116 nan 8.190 nan 0.000 0.474 266 V N 4.002 123.908 119.914 -0.012 0.000 2.785 266 V HA 0.493 4.613 4.120 -0.000 0.000 0.300 266 V C 0.621 176.708 176.094 -0.012 0.000 1.062 266 V CA -0.491 61.802 62.300 -0.012 0.000 1.029 266 V CB 1.757 33.571 31.823 -0.015 0.000 1.024 266 V HN 0.892 nan 8.190 nan 0.000 0.477 267 S N 2.243 117.937 115.700 -0.010 0.000 2.541 267 S HA 0.613 5.083 4.470 -0.000 0.000 0.283 267 S C 1.155 175.749 174.600 -0.009 0.000 1.196 267 S CA -0.079 58.116 58.200 -0.009 0.000 1.062 267 S CB 1.585 64.781 63.200 -0.007 0.000 1.009 267 S HN 1.220 nan 8.310 nan 0.000 0.502 268 A N 2.987 125.801 122.820 -0.009 0.000 1.894 268 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 268 A C 2.066 179.646 177.584 -0.006 0.000 1.237 268 A CA 2.115 54.147 52.037 -0.009 0.000 0.660 268 A CB -1.442 17.553 19.000 -0.007 0.000 0.835 268 A HN 0.924 nan 8.150 nan 0.000 0.461 269 L N 0.306 121.527 121.223 -0.004 0.000 2.051 269 L HA -0.258 4.082 4.340 -0.000 0.000 0.214 269 L C 2.681 179.549 176.870 -0.003 0.000 1.076 269 L CA 1.858 56.697 54.840 -0.002 0.000 0.758 269 L CB -0.589 41.468 42.059 -0.002 0.000 0.890 269 L HN 0.619 nan 8.230 nan 0.000 0.433 270 S N -0.816 114.881 115.700 -0.004 0.000 2.660 270 S HA 0.045 4.515 4.470 -0.000 0.000 0.228 270 S C 1.387 175.983 174.600 -0.006 0.000 0.966 270 S CA 0.390 58.587 58.200 -0.005 0.000 0.940 270 S CB -0.324 62.872 63.200 -0.006 0.000 0.773 270 S HN 0.419 nan 8.310 nan 0.000 0.535 271 L N -0.141 121.078 121.223 -0.007 0.000 2.693 271 L HA 0.342 4.682 4.340 -0.000 0.000 0.235 271 L C 2.398 179.268 176.870 -0.000 0.000 1.127 271 L CA -0.284 54.550 54.840 -0.009 0.000 0.914 271 L CB -0.299 41.750 42.059 -0.018 0.000 1.193 271 L HN 0.239 nan 8.230 nan 0.000 0.502 272 R N 1.338 121.840 120.500 0.004 0.000 2.196 272 R HA -0.277 4.063 4.340 -0.000 0.000 0.234 272 R C 2.043 178.352 176.300 0.016 0.000 1.113 272 R CA 2.336 58.442 56.100 0.010 0.000 0.899 272 R CB -0.007 30.297 30.300 0.007 0.000 0.863 272 R HN 0.130 nan 8.270 nan 0.000 0.430 273 E N 0.190 120.397 120.200 0.012 0.000 2.097 273 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 273 E C 2.059 178.671 176.600 0.021 0.000 1.000 273 E CA 1.237 57.646 56.400 0.015 0.000 0.804 273 E CB -0.209 29.497 29.700 0.009 0.000 0.740 273 E HN 0.282 nan 8.360 nan 0.000 0.454 274 R N -0.283 120.225 120.500 0.012 0.000 2.120 274 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 274 R C 2.305 178.627 176.300 0.037 0.000 1.123 274 R CA 1.100 57.205 56.100 0.009 0.000 0.975 274 R CB -0.250 30.039 30.300 -0.018 0.000 0.866 274 R HN 0.262 nan 8.270 nan 0.000 0.446 275 I N -0.397 120.201 120.570 0.047 0.000 2.761 275 I HA -0.175 3.995 4.170 -0.000 0.000 0.261 275 I C 2.597 178.793 176.117 0.132 0.000 1.198 275 I CA 0.590 61.955 61.300 0.109 0.000 1.482 275 I CB -0.162 37.882 38.000 0.074 0.000 1.100 275 I HN 0.118 nan 8.210 nan 0.000 0.445 276 R N 1.115 121.660 120.500 0.075 0.000 2.055 276 R HA -0.138 4.202 4.340 -0.000 0.000 0.226 276 R C 2.229 178.562 176.300 0.055 0.000 1.135 276 R CA 1.181 57.311 56.100 0.050 0.000 0.959 276 R CB -0.134 30.184 30.300 0.030 0.000 0.854 276 R HN 0.071 nan 8.270 nan 0.000 0.431 277 E N 0.000 120.236 120.200 0.060 0.000 2.331 277 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 277 E C 1.397 178.054 176.600 0.095 0.000 1.008 277 E CA 1.100 57.534 56.400 0.056 0.000 0.843 277 E CB -0.088 29.639 29.700 0.045 0.000 0.761 277 E HN 0.456 nan 8.360 nan 0.000 0.507 278 H N 0.016 119.087 119.070 0.001 0.000 2.276 278 H HA 0.065 4.621 4.556 -0.000 0.000 0.307 278 H C 2.136 177.469 175.328 0.007 0.000 1.061 278 H CA 1.577 57.627 56.048 0.003 0.000 1.336 278 H CB -0.517 29.246 29.762 0.001 0.000 1.396 278 H HN 0.049 nan 8.280 nan 0.000 0.503 279 L N 0.856 121.951 121.223 -0.214 0.000 2.187 279 L HA -0.074 4.266 4.340 -0.000 0.000 0.213 279 L C 0.794 177.583 176.870 -0.135 0.000 1.100 279 L CA 0.925 55.609 54.840 -0.260 0.000 0.765 279 L CB -0.451 41.533 42.059 -0.124 0.000 0.904 279 L HN 0.286 nan 8.230 nan 0.000 0.437 280 S N -1.341 114.318 115.700 -0.068 0.000 2.475 280 S HA 0.330 4.800 4.470 -0.000 0.000 0.281 280 S C 0.511 175.090 174.600 -0.035 0.000 1.198 280 S CA -0.587 57.590 58.200 -0.039 0.000 1.063 280 S CB 1.524 64.714 63.200 -0.016 0.000 0.972 280 S HN 0.167 nan 8.310 nan 0.000 0.486 281 S N 0.912 116.592 115.700 -0.034 0.000 3.667 281 S HA -0.144 4.326 4.470 -0.000 0.000 0.405 281 S C -0.124 174.459 174.600 -0.029 0.000 0.913 281 S CA 1.131 59.315 58.200 -0.027 0.000 1.288 281 S CB -1.298 61.894 63.200 -0.014 0.000 0.905 281 S HN 1.043 nan 8.310 nan 0.000 0.550 282 E N 1.057 121.226 120.200 -0.052 0.000 3.544 282 E HA 0.323 4.673 4.350 -0.000 0.000 0.264 282 E C -0.424 176.154 176.600 -0.036 0.000 1.225 282 E CA -0.376 55.987 56.400 -0.060 0.000 1.045 282 E CB 0.357 29.931 29.700 -0.210 0.000 1.338 282 E HN 0.542 nan 8.360 nan 0.000 0.395 283 E N 0.451 120.635 120.200 -0.026 0.000 2.529 283 E HA 0.025 4.375 4.350 -0.000 0.000 0.259 283 E C 0.272 176.861 176.600 -0.018 0.000 0.966 283 E CA 1.065 57.446 56.400 -0.033 0.000 0.937 283 E CB 0.605 30.271 29.700 -0.057 0.000 0.923 283 E HN 0.522 nan 8.360 nan 0.000 0.468 284 S N 1.387 117.072 115.700 -0.024 0.000 2.733 284 S HA 0.215 4.685 4.470 -0.000 0.000 0.247 284 S C -0.143 174.300 174.600 -0.261 0.000 1.043 284 S CA -0.598 57.563 58.200 -0.066 0.000 1.066 284 S CB 0.694 64.063 63.200 0.281 0.000 1.045 284 S HN 0.151 nan 8.310 nan 0.000 0.586 285 V N 1.286 121.108 119.914 -0.154 0.000 2.524 285 V HA 0.832 4.952 4.120 -0.000 0.000 0.297 285 V C -0.054 175.966 176.094 -0.124 0.000 1.035 285 V CA -0.041 62.178 62.300 -0.134 0.000 0.867 285 V CB 1.196 32.983 31.823 -0.061 0.000 1.004 285 V HN 0.524 nan 8.190 nan 0.000 0.426 286 G N 3.399 112.112 108.800 -0.144 0.000 2.728 286 G HA2 0.572 4.532 3.960 -0.000 0.000 0.294 286 G HA3 0.572 4.532 3.960 -0.000 0.000 0.294 286 G C -1.189 173.594 174.900 -0.195 0.000 1.398 286 G CA -0.870 44.136 45.100 -0.157 0.000 1.183 286 G HN 0.885 nan 8.290 nan 0.000 0.578 287 L N 0.820 121.932 121.223 -0.185 0.000 3.162 287 L HA -0.176 4.164 4.340 -0.000 0.000 0.673 287 L C -0.107 176.718 176.870 -0.076 0.000 1.045 287 L CA 0.207 54.911 54.840 -0.227 0.000 1.297 287 L CB -0.990 40.683 42.059 -0.644 0.000 1.732 287 L HN 0.620 nan 8.230 nan 0.000 0.855 288 L N 3.035 124.297 121.223 0.065 0.000 2.439 288 L HA 0.530 4.870 4.340 -0.000 0.000 0.261 288 L C 0.521 177.472 176.870 0.135 0.000 1.153 288 L CA -0.013 54.898 54.840 0.119 0.000 0.808 288 L CB 0.221 42.355 42.059 0.123 0.000 1.126 288 L HN 0.124 nan 8.230 nan 0.000 0.460 289 F N -0.520 119.538 119.950 0.179 0.000 2.382 289 F HA 0.380 4.907 4.527 -0.000 0.000 0.331 289 F C 0.814 176.586 175.800 -0.047 0.000 1.121 289 F CA 0.001 58.025 58.000 0.040 0.000 1.183 289 F CB 0.994 40.062 39.000 0.113 0.000 1.207 289 F HN 0.336 nan 8.300 nan 0.000 0.555 290 S N 0.325 115.996 115.700 -0.047 0.000 2.454 290 S HA 0.561 5.031 4.470 -0.000 0.000 0.306 290 S C 0.459 175.079 174.600 0.033 0.000 1.100 290 S CA -0.096 58.090 58.200 -0.024 0.000 1.087 290 S CB 1.281 64.423 63.200 -0.097 0.000 1.019 290 S HN 1.060 nan 8.310 nan 0.000 0.480 291 G N 1.092 109.951 108.800 0.098 0.000 2.138 291 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.193 291 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.193 291 G C 0.041 175.032 174.900 0.152 0.000 0.998 291 G CA -0.164 45.019 45.100 0.138 0.000 0.668 291 G HN 1.268 nan 8.290 nan 0.000 0.516 292 C N 1.735 121.121 119.300 0.145 0.000 2.706 292 C HA 0.500 4.960 4.460 -0.000 0.000 0.393 292 C C 0.769 175.832 174.990 0.122 0.000 0.830 292 C CA 0.444 59.544 59.018 0.136 0.000 1.151 292 C CB -1.087 26.743 27.740 0.150 0.000 1.416 292 C HN 1.457 nan 8.230 nan 0.000 0.589 293 T N 0.934 115.550 114.554 0.104 0.000 2.906 293 T HA 0.480 4.830 4.350 -0.000 0.000 0.320 293 T C 1.444 176.191 174.700 0.080 0.000 1.088 293 T CA 0.994 63.150 62.100 0.095 0.000 1.120 293 T CB 1.353 70.267 68.868 0.077 0.000 1.000 293 T HN 2.416 nan 8.240 nan 0.000 0.550 294 G N 1.396 110.238 108.800 0.070 0.000 2.424 294 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.207 294 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.207 294 G C 0.691 175.602 174.900 0.019 0.000 1.061 294 G CA 0.153 45.280 45.100 0.044 0.000 0.657 294 G HN 0.676 nan 8.290 nan 0.000 0.508 295 I N 2.046 122.626 120.570 0.015 0.000 2.252 295 I HA 0.056 4.226 4.170 -0.000 0.000 0.245 295 I C 2.208 178.338 176.117 0.022 0.000 1.102 295 I CA 2.005 63.268 61.300 -0.062 0.000 1.385 295 I CB -0.508 37.417 38.000 -0.125 0.000 1.064 295 I HN 0.435 nan 8.210 nan 0.000 0.414 296 N N 0.055 118.829 118.700 0.122 0.000 2.381 296 N HA -0.167 4.573 4.740 -0.000 0.000 0.182 296 N C 1.061 176.629 175.510 0.096 0.000 1.025 296 N CA 0.753 53.901 53.050 0.164 0.000 0.888 296 N CB 0.060 38.650 38.487 0.172 0.000 0.965 296 N HN 0.311 nan 8.380 nan 0.000 0.438 297 D N 0.350 120.790 120.400 0.067 0.000 2.213 297 D HA -0.010 4.630 4.640 -0.000 0.000 0.205 297 D C 1.226 177.553 176.300 0.045 0.000 0.961 297 D CA 1.005 55.037 54.000 0.052 0.000 0.853 297 D CB 0.154 40.981 40.800 0.044 0.000 0.967 297 D HN 0.169 nan 8.370 nan 0.000 0.496 298 K N -0.364 120.055 120.400 0.031 0.000 2.404 298 K HA 0.075 4.395 4.320 -0.000 0.000 0.194 298 K C 1.197 177.822 176.600 0.040 0.000 1.023 298 K CA 0.688 56.991 56.287 0.026 0.000 1.094 298 K CB 0.719 33.217 32.500 -0.003 0.000 0.841 298 K HN 0.156 nan 8.250 nan 0.000 0.523 299 T N -2.993 111.591 114.554 0.049 0.000 3.009 299 T HA 0.185 4.535 4.350 -0.000 0.000 0.267 299 T C 0.718 175.440 174.700 0.037 0.000 0.942 299 T CA -0.393 61.743 62.100 0.061 0.000 0.883 299 T CB 0.046 68.954 68.868 0.066 0.000 1.192 299 T HN 0.106 nan 8.240 nan 0.000 0.524 300 L N 1.426 122.679 121.223 0.049 0.000 3.843 300 L HA -0.141 4.199 4.340 -0.000 0.000 0.411 300 L C 1.188 178.050 176.870 -0.013 0.000 1.205 300 L CA 0.436 55.277 54.840 0.002 0.000 0.945 300 L CB -2.126 39.893 42.059 -0.067 0.000 1.929 300 L HN 1.034 nan 8.230 nan 0.000 0.934 301 G N -1.117 107.765 108.800 0.137 0.000 2.542 301 G HA2 0.069 4.029 3.960 -0.000 0.000 0.235 301 G HA3 0.069 4.029 3.960 -0.000 0.000 0.235 301 G C -0.178 174.818 174.900 0.160 0.000 1.286 301 G CA -0.203 45.011 45.100 0.191 0.000 0.904 301 G HN 1.430 nan 8.290 nan 0.000 0.577 302 A N 0.020 122.808 122.820 -0.052 0.000 2.328 302 A HA 0.796 5.116 4.320 -0.000 0.000 0.318 302 A C 0.321 177.785 177.584 -0.201 0.000 1.347 302 A CA -0.040 51.932 52.037 -0.108 0.000 0.842 302 A CB 0.839 19.676 19.000 -0.273 0.000 1.148 302 A HN 0.810 nan 8.150 nan 0.000 0.499 303 R N 1.050 121.443 120.500 -0.180 0.000 2.539 303 R HA 0.465 4.805 4.340 -0.000 0.000 0.275 303 R C 0.993 177.206 176.300 -0.144 0.000 1.077 303 R CA 0.830 56.821 56.100 -0.181 0.000 1.097 303 R CB 0.875 31.069 30.300 -0.177 0.000 1.018 303 R HN 0.787 nan 8.270 nan 0.000 0.483 304 G N -0.022 108.692 108.800 -0.143 0.000 2.442 304 G HA2 0.402 4.362 3.960 -0.000 0.000 0.249 304 G HA3 0.402 4.362 3.960 -0.000 0.000 0.249 304 G C 0.696 175.533 174.900 -0.104 0.000 1.263 304 G CA 0.117 45.130 45.100 -0.145 0.000 0.846 304 G HN 0.710 nan 8.290 nan 0.000 0.555 305 G N 0.984 109.708 108.800 -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 0.304 175.161 174.900 -0.073 0.000 0.987 305 G CA 0.432 45.469 45.100 -0.106 0.000 0.635 305 G HN 0.733 nan 8.290 nan 0.000 0.520 306 E N -0.719 119.444 120.200 -0.061 0.000 2.292 306 E HA 0.604 4.954 4.350 -0.000 0.000 0.258 306 E C -0.468 176.118 176.600 -0.023 0.000 1.115 306 E CA -0.610 55.778 56.400 -0.019 0.000 0.929 306 E CB 2.057 31.759 29.700 0.002 0.000 1.161 306 E HN 0.132 nan 8.360 nan 0.000 0.453 307 V N 2.850 122.772 119.914 0.013 0.000 2.380 307 V HA 0.199 4.319 4.120 -0.000 0.000 0.286 307 V C -0.579 175.548 176.094 0.056 0.000 1.015 307 V CA -0.703 61.612 62.300 0.026 0.000 0.834 307 V CB 0.979 32.818 31.823 0.027 0.000 1.009 307 V HN 0.458 nan 8.190 nan 0.000 0.428 308 I N 5.217 125.838 120.570 0.085 0.000 2.325 308 I HA 0.400 4.570 4.170 -0.000 0.000 0.291 308 I C 0.039 176.219 176.117 0.106 0.000 1.019 308 I CA -0.339 61.041 61.300 0.134 0.000 1.302 308 I CB 1.180 39.336 38.000 0.261 0.000 1.401 308 I HN 0.595 nan 8.210 nan 0.000 0.485 309 M N 7.447 127.084 119.600 0.061 0.000 2.180 309 M HA 0.421 4.901 4.480 -0.000 0.000 0.350 309 M C -0.944 175.352 176.300 -0.007 0.000 1.125 309 M CA -0.220 55.093 55.300 0.022 0.000 1.031 309 M CB 1.139 33.737 32.600 -0.004 0.000 1.623 309 M HN 0.306 nan 8.290 nan 0.000 0.451 310 V N 3.958 123.863 119.914 -0.015 0.000 2.407 310 V HA 0.656 4.776 4.120 -0.000 0.000 0.291 310 V C -0.230 175.784 176.094 -0.132 0.000 1.018 310 V CA -0.591 61.670 62.300 -0.066 0.000 0.842 310 V CB 1.347 33.188 31.823 0.030 0.000 0.996 310 V HN 0.880 nan 8.190 nan 0.000 0.426 311 T N 2.772 117.218 114.554 -0.179 0.000 2.887 311 T HA 0.908 5.258 4.350 -0.000 0.000 0.292 311 T C -0.556 174.001 174.700 -0.238 0.000 1.087 311 T CA 0.373 62.345 62.100 -0.214 0.000 1.009 311 T CB 2.021 70.785 68.868 -0.175 0.000 1.203 311 T HN 1.373 nan 8.240 nan 0.000 0.518 312 S N 0.215 115.764 115.700 -0.252 0.000 2.683 312 S HA 0.562 5.032 4.470 -0.000 0.000 0.264 312 S C -0.015 174.440 174.600 -0.242 0.000 1.066 312 S CA -0.389 57.655 58.200 -0.261 0.000 0.846 312 S CB 0.058 63.124 63.200 -0.222 0.000 1.114 312 S HN 1.298 nan 8.310 nan 0.000 0.476 313 G N 0.597 109.243 108.800 -0.256 0.000 2.594 313 G HA2 0.453 4.413 3.960 -0.000 0.000 0.243 313 G HA3 0.453 4.413 3.960 -0.000 0.000 0.243 313 G C 0.056 174.960 174.900 0.006 0.000 1.229 313 G CA 0.028 45.065 45.100 -0.106 0.000 0.843 313 G HN 1.110 nan 8.290 nan 0.000 0.578 314 S N -0.450 115.310 115.700 0.100 0.000 2.537 314 S HA 0.409 4.879 4.470 -0.000 0.000 0.286 314 S C 1.266 175.896 174.600 0.049 0.000 1.299 314 S CA 0.965 59.235 58.200 0.116 0.000 1.067 314 S CB -0.020 63.246 63.200 0.110 0.000 0.864 314 S HN 2.096 nan 8.310 nan 0.000 0.494 315 G N 4.670 113.492 108.800 0.037 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 0.062 174.924 174.900 -0.064 0.000 1.054 315 G CA 0.516 45.608 45.100 -0.013 0.000 1.123 315 G HN 0.731 nan 8.290 nan 0.000 0.512 316 M N -0.566 118.981 119.600 -0.088 0.000 2.621 316 M HA 0.399 4.879 4.480 -0.000 0.000 0.421 316 M C 1.493 177.704 176.300 -0.149 0.000 1.180 316 M CA 0.800 56.028 55.300 -0.120 0.000 0.875 316 M CB 1.142 33.684 32.600 -0.096 0.000 1.572 316 M HN 1.199 nan 8.290 nan 0.000 0.541 317 G N 0.655 109.366 108.800 -0.148 0.000 2.797 317 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.195 317 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.195 317 G C 0.879 175.735 174.900 -0.074 0.000 1.026 317 G CA 0.046 45.071 45.100 -0.124 0.000 0.759 317 G HN 0.317 nan 8.290 nan 0.000 0.475 318 K N 1.172 121.507 120.400 -0.108 0.000 2.030 318 K HA -0.182 4.138 4.320 -0.000 0.000 0.222 318 K C 2.606 179.204 176.600 -0.003 0.000 1.056 318 K CA 2.150 58.384 56.287 -0.089 0.000 0.957 318 K CB -0.610 31.786 32.500 -0.173 0.000 0.727 318 K HN 0.359 nan 8.250 nan 0.000 0.452 319 S N 0.693 116.379 115.700 -0.024 0.000 2.365 319 S HA -0.175 4.295 4.470 -0.000 0.000 0.221 319 S C 2.235 176.832 174.600 -0.005 0.000 1.037 319 S CA 2.076 60.277 58.200 0.002 0.000 1.060 319 S CB -0.675 62.531 63.200 0.009 0.000 0.974 319 S HN 0.378 nan 8.310 nan 0.000 0.427 320 T N 2.053 116.589 114.554 -0.029 0.000 2.635 320 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 320 T C 1.464 176.119 174.700 -0.075 0.000 1.040 320 T CA 1.714 63.773 62.100 -0.069 0.000 1.156 320 T CB -0.630 68.205 68.868 -0.054 0.000 0.863 320 T HN 0.399 nan 8.240 nan 0.000 0.430 321 F N 1.785 121.650 119.950 -0.141 0.000 2.091 321 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 321 F C 2.217 177.933 175.800 -0.139 0.000 1.103 321 F CA 1.089 59.008 58.000 -0.136 0.000 1.228 321 F CB -0.541 38.398 39.000 -0.101 0.000 0.984 321 F HN -0.067 nan 8.300 nan 0.000 0.477 322 V N 0.403 120.354 119.914 0.062 0.000 2.515 322 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 322 V C 2.471 178.476 176.094 -0.148 0.000 1.058 322 V CA 2.112 64.398 62.300 -0.023 0.000 1.064 322 V CB -0.747 31.148 31.823 0.120 0.000 0.675 322 V HN 0.284 nan 8.190 nan 0.000 0.461 323 R N -0.587 119.825 120.500 -0.146 0.000 2.148 323 R HA -0.111 4.229 4.340 -0.000 0.000 0.223 323 R C 2.334 178.450 176.300 -0.307 0.000 1.088 323 R CA 1.164 57.163 56.100 -0.168 0.000 0.985 323 R CB -0.042 30.172 30.300 -0.144 0.000 0.880 323 R HN 0.587 nan 8.270 nan 0.000 0.451 324 Q N -0.879 118.647 119.800 -0.457 0.000 2.096 324 Q HA -0.124 4.216 4.340 -0.000 0.000 0.197 324 Q C 1.957 177.603 176.000 -0.590 0.000 0.964 324 Q CA 0.984 56.418 55.803 -0.616 0.000 0.838 324 Q CB 0.200 28.494 28.738 -0.739 0.000 0.906 324 Q HN 0.165 nan 8.270 nan 0.000 0.444 325 Q N 0.431 119.770 119.800 -0.768 0.000 2.084 325 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 325 Q C 1.883 177.307 176.000 -0.961 0.000 0.978 325 Q CA 1.748 56.814 55.803 -1.230 0.000 0.844 325 Q CB -0.402 27.379 28.738 -1.594 0.000 0.898 325 Q HN 0.415 nan 8.270 nan 0.000 0.426 326 A N -0.067 122.549 122.820 -0.340 0.000 1.877 326 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 326 A C 1.997 179.679 177.584 0.164 0.000 1.186 326 A CA 1.479 53.591 52.037 0.126 0.000 0.620 326 A CB -0.881 18.232 19.000 0.188 0.000 0.822 326 A HN 0.393 nan 8.150 nan 0.000 0.443 327 L N -0.670 120.542 121.223 -0.018 0.000 2.042 327 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 327 L C 2.541 179.417 176.870 0.009 0.000 1.076 327 L CA 2.627 57.452 54.840 -0.025 0.000 0.749 327 L CB -0.638 41.312 42.059 -0.182 0.000 0.893 327 L HN 0.541 nan 8.230 nan 0.000 0.432 328 Q N -1.489 118.246 119.800 -0.108 0.000 1.994 328 Q HA -0.187 4.153 4.340 -0.000 0.000 0.198 328 Q C 2.023 178.042 176.000 0.031 0.000 0.976 328 Q CA 1.889 57.649 55.803 -0.071 0.000 0.828 328 Q CB -0.497 28.119 28.738 -0.204 0.000 0.894 328 Q HN 0.491 nan 8.270 nan 0.000 0.432 329 W N -0.059 121.202 121.300 -0.065 0.000 2.305 329 W HA -0.065 4.595 4.660 -0.000 0.000 0.308 329 W C 2.039 178.483 176.519 -0.125 0.000 1.226 329 W CA 1.434 58.714 57.345 -0.109 0.000 1.253 329 W CB -1.298 28.072 29.460 -0.149 0.000 1.146 329 W HN 0.417 nan 8.180 nan 0.000 0.507 330 G N -1.487 107.390 108.800 0.129 0.000 2.744 330 G HA2 0.002 3.962 3.960 -0.000 0.000 0.211 330 G HA3 0.002 3.962 3.960 -0.000 0.000 0.211 330 G C 1.110 176.011 174.900 0.001 0.000 1.143 330 G CA 1.395 46.411 45.100 -0.141 0.000 0.788 330 G HN 0.219 nan 8.290 nan 0.000 0.534 331 T N 0.144 114.737 114.554 0.065 0.000 2.638 331 T HA 0.436 4.786 4.350 -0.000 0.000 0.169 331 T C 2.534 177.251 174.700 0.029 0.000 0.790 331 T CA 0.548 62.668 62.100 0.033 0.000 1.151 331 T CB -0.596 68.269 68.868 -0.004 0.000 2.581 331 T HN 0.098 nan 8.240 nan 0.000 0.391 332 A N 1.064 123.906 122.820 0.038 0.000 2.038 332 A HA -0.209 4.111 4.320 -0.000 0.000 0.224 332 A C 2.047 179.649 177.584 0.031 0.000 1.190 332 A CA 2.217 54.274 52.037 0.034 0.000 0.668 332 A CB -1.029 17.993 19.000 0.037 0.000 0.820 332 A HN 0.601 nan 8.150 nan 0.000 0.474 333 M N -2.184 117.442 119.600 0.043 0.000 2.333 333 M HA 0.227 4.707 4.480 -0.000 0.000 0.257 333 M C 1.290 177.592 176.300 0.002 0.000 1.078 333 M CA 0.593 55.915 55.300 0.037 0.000 1.005 333 M CB 0.462 33.114 32.600 0.087 0.000 1.444 333 M HN 0.615 nan 8.290 nan 0.000 0.496 334 G N 2.063 110.858 108.800 -0.009 0.000 2.233 334 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.270 334 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.270 334 G C 0.136 174.989 174.900 -0.078 0.000 1.011 334 G CA 0.379 45.454 45.100 -0.042 0.000 0.762 334 G HN 0.309 nan 8.290 nan 0.000 0.511 335 K N -0.181 120.163 120.400 -0.094 0.000 2.102 335 K HA 0.397 4.717 4.320 -0.000 0.000 0.244 335 K C 0.691 177.175 176.600 -0.194 0.000 1.021 335 K CA -0.310 55.894 56.287 -0.139 0.000 0.913 335 K CB 0.655 33.050 32.500 -0.175 0.000 1.062 335 K HN 0.222 nan 8.250 nan 0.000 0.485 336 K N 1.140 121.433 120.400 -0.180 0.000 2.211 336 K HA 0.335 4.655 4.320 -0.000 0.000 0.275 336 K C -0.804 175.679 176.600 -0.195 0.000 1.024 336 K CA -0.571 55.604 56.287 -0.187 0.000 0.887 336 K CB 1.343 33.801 32.500 -0.071 0.000 1.084 336 K HN 0.170 nan 8.250 nan 0.000 0.463 337 V N 1.776 121.517 119.914 -0.287 0.000 2.540 337 V HA 0.451 4.571 4.120 -0.000 0.000 0.302 337 V C 0.253 176.335 176.094 -0.020 0.000 1.035 337 V CA -0.985 61.220 62.300 -0.158 0.000 0.873 337 V CB 1.860 33.582 31.823 -0.168 0.000 0.992 337 V HN 0.911 nan 8.190 nan 0.000 0.428 338 G N 4.338 113.176 108.800 0.063 0.000 2.372 338 G HA2 0.698 4.658 3.960 -0.000 0.000 0.323 338 G HA3 0.698 4.658 3.960 -0.000 0.000 0.323 338 G C -1.011 173.984 174.900 0.157 0.000 1.152 338 G CA -0.563 44.613 45.100 0.127 0.000 0.906 338 G HN 0.599 nan 8.290 nan 0.000 0.460 339 L N 1.784 123.121 121.223 0.191 0.000 2.296 339 L HA 0.632 4.972 4.340 -0.000 0.000 0.286 339 L C 0.455 177.444 176.870 0.198 0.000 1.023 339 L CA -0.919 54.035 54.840 0.190 0.000 0.812 339 L CB 2.212 44.392 42.059 0.201 0.000 1.223 339 L HN 0.585 nan 8.230 nan 0.000 0.421 340 A N 5.339 128.261 122.820 0.170 0.000 3.064 340 A HA 0.572 4.892 4.320 -0.000 0.000 0.339 340 A C -0.217 177.458 177.584 0.153 0.000 1.078 340 A CA -0.538 51.594 52.037 0.159 0.000 0.869 340 A CB 0.142 19.177 19.000 0.057 0.000 1.067 340 A HN 0.558 nan 8.150 nan 0.000 0.480 341 M N 2.839 122.559 119.600 0.200 0.000 2.151 341 M HA 0.247 4.727 4.480 -0.000 0.000 0.349 341 M C 0.649 177.093 176.300 0.241 0.000 1.284 341 M CA -0.094 55.322 55.300 0.195 0.000 1.173 341 M CB 0.148 32.855 32.600 0.178 0.000 1.469 341 M HN 0.554 nan 8.290 nan 0.000 0.439 342 L N 0.931 122.273 121.223 0.199 0.000 2.209 342 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 342 L C 1.588 178.581 176.870 0.205 0.000 1.094 342 L CA 0.868 55.824 54.840 0.193 0.000 0.790 342 L CB -0.133 41.969 42.059 0.071 0.000 0.932 342 L HN 0.653 nan 8.230 nan 0.000 0.447 343 E N 0.646 120.964 120.200 0.197 0.000 2.494 343 E HA -0.022 4.328 4.350 -0.000 0.000 0.193 343 E C 0.054 177.010 176.600 0.593 0.000 1.074 343 E CA 0.027 56.558 56.400 0.219 0.000 0.867 343 E CB 0.280 30.060 29.700 0.133 0.000 0.924 343 E HN 0.587 nan 8.360 nan 0.000 0.502 344 E N -0.476 120.061 120.200 0.561 0.000 2.429 344 E HA 0.389 4.739 4.350 -0.000 0.000 0.276 344 E C -0.757 175.854 176.600 0.018 0.000 0.953 344 E CA -0.971 55.594 56.400 0.276 0.000 0.787 344 E CB 1.203 30.991 29.700 0.147 0.000 1.307 344 E HN -0.077 nan 8.360 nan 0.000 0.458 345 S N -0.055 115.468 115.700 -0.296 0.000 2.632 345 S HA 0.179 4.649 4.470 -0.000 0.000 0.267 345 S C 1.532 176.088 174.600 -0.073 0.000 1.276 345 S CA -0.278 57.761 58.200 -0.268 0.000 0.998 345 S CB 1.238 64.222 63.200 -0.361 0.000 0.953 345 S HN 0.744 nan 8.310 nan 0.000 0.547 346 V N -0.752 119.137 119.914 -0.042 0.000 2.407 346 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 346 V C 2.258 178.355 176.094 0.005 0.000 1.055 346 V CA 1.765 64.064 62.300 -0.000 0.000 1.049 346 V CB -1.367 30.453 31.823 -0.005 0.000 0.662 346 V HN 0.951 nan 8.190 nan 0.000 0.455 347 E N 0.807 121.002 120.200 -0.009 0.000 2.358 347 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 347 E C 1.929 178.547 176.600 0.031 0.000 1.010 347 E CA 1.220 57.635 56.400 0.024 0.000 0.856 347 E CB -0.060 29.644 29.700 0.007 0.000 0.795 347 E HN 0.809 nan 8.360 nan 0.000 0.504 348 E N 1.356 121.554 120.200 -0.003 0.000 2.008 348 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 348 E C 2.220 178.847 176.600 0.044 0.000 0.986 348 E CA 2.037 58.441 56.400 0.006 0.000 0.807 348 E CB -0.100 29.580 29.700 -0.034 0.000 0.766 348 E HN 0.292 nan 8.360 nan 0.000 0.450 349 T N -0.732 113.851 114.554 0.048 0.000 2.759 349 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 349 T C 1.876 176.622 174.700 0.076 0.000 1.042 349 T CA 1.654 63.792 62.100 0.063 0.000 1.140 349 T CB -0.383 68.531 68.868 0.076 0.000 0.864 349 T HN 0.223 nan 8.240 nan 0.000 0.455 350 A N 1.273 124.150 122.820 0.095 0.000 1.902 350 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 350 A C 2.331 180.045 177.584 0.217 0.000 1.181 350 A CA 1.965 54.109 52.037 0.178 0.000 0.623 350 A CB -1.007 18.076 19.000 0.140 0.000 0.818 350 A HN 0.781 nan 8.150 nan 0.000 0.443 351 E N -0.226 120.077 120.200 0.173 0.000 2.049 351 E HA -0.288 4.062 4.350 -0.000 0.000 0.198 351 E C 1.501 178.182 176.600 0.135 0.000 1.007 351 E CA 1.585 58.090 56.400 0.176 0.000 0.809 351 E CB -0.209 29.562 29.700 0.118 0.000 0.749 351 E HN 0.527 nan 8.360 nan 0.000 0.450 352 D N 0.524 120.976 120.400 0.086 0.000 2.103 352 D HA -0.195 4.445 4.640 -0.000 0.000 0.190 352 D C 2.225 178.533 176.300 0.013 0.000 0.997 352 D CA 1.077 55.106 54.000 0.048 0.000 0.833 352 D CB -0.485 40.331 40.800 0.027 0.000 0.961 352 D HN 0.213 nan 8.370 nan 0.000 0.447 353 L N 0.568 121.782 121.223 -0.015 0.000 1.976 353 L HA -0.269 4.071 4.340 -0.000 0.000 0.223 353 L C 2.689 179.486 176.870 -0.120 0.000 1.081 353 L CA 1.151 55.918 54.840 -0.122 0.000 0.784 353 L CB -0.506 41.438 42.059 -0.193 0.000 0.896 353 L HN 0.115 nan 8.230 nan 0.000 0.438 354 I N -0.495 120.045 120.570 -0.048 0.000 2.068 354 I HA -0.330 3.840 4.170 -0.000 0.000 0.238 354 I C 2.617 178.722 176.117 -0.020 0.000 1.046 354 I CA 1.850 63.145 61.300 -0.009 0.000 1.306 354 I CB -1.010 37.134 38.000 0.239 0.000 1.023 354 I HN 0.386 nan 8.210 nan 0.000 0.399 355 G N 0.604 109.440 108.800 0.060 0.000 2.469 355 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.219 355 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.219 355 G C 1.652 176.553 174.900 0.002 0.000 1.150 355 G CA 0.946 46.062 45.100 0.027 0.000 0.763 355 G HN 0.277 nan 8.290 nan 0.000 0.561 356 L N -0.151 121.088 121.223 0.026 0.000 2.042 356 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 356 L C 2.523 179.561 176.870 0.280 0.000 1.076 356 L CA 2.456 57.346 54.840 0.084 0.000 0.749 356 L CB -0.640 41.357 42.059 -0.104 0.000 0.893 356 L HN 0.496 nan 8.230 nan 0.000 0.432 357 H N -0.971 118.083 119.070 -0.027 0.000 2.387 357 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 357 H C 0.748 175.978 175.328 -0.165 0.000 1.090 357 H CA 1.477 57.491 56.048 -0.057 0.000 1.332 357 H CB 0.293 29.912 29.762 -0.238 0.000 1.386 357 H HN 0.391 nan 8.280 nan 0.000 0.516 358 N N 1.098 119.591 118.700 -0.345 0.000 2.346 358 N HA 0.008 4.748 4.740 -0.000 0.000 0.225 358 N C -0.466 174.845 175.510 -0.332 0.000 1.144 358 N CA -0.113 52.580 53.050 -0.596 0.000 0.837 358 N CB 0.190 37.936 38.487 -1.235 0.000 1.069 358 N HN 0.198 nan 8.380 nan 0.000 0.487 359 R N -0.852 119.566 120.500 -0.137 0.000 3.266 359 R HA -0.147 4.193 4.340 -0.000 0.000 0.245 359 R C -0.867 175.406 176.300 -0.045 0.000 0.941 359 R CA 0.495 56.550 56.100 -0.074 0.000 0.638 359 R CB -2.903 27.246 30.300 -0.253 0.000 1.019 359 R HN 0.151 nan 8.270 nan 0.000 0.462 360 V N -2.629 117.279 119.914 -0.011 0.000 2.808 360 V HA 0.453 4.573 4.120 -0.000 0.000 0.308 360 V C 0.650 176.783 176.094 0.065 0.000 1.099 360 V CA -1.350 60.965 62.300 0.025 0.000 0.920 360 V CB 2.700 34.551 31.823 0.047 0.000 1.014 360 V HN 0.065 nan 8.190 nan 0.000 0.425 361 R N 2.601 123.144 120.500 0.071 0.000 3.206 361 R HA 0.172 4.512 4.340 -0.000 0.000 0.209 361 R C 0.850 177.207 176.300 0.095 0.000 1.632 361 R CA -0.282 55.866 56.100 0.079 0.000 1.234 361 R CB -0.027 30.314 30.300 0.067 0.000 1.270 361 R HN 0.802 nan 8.270 nan 0.000 0.665 362 L N 2.171 123.462 121.223 0.114 0.000 2.083 362 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 362 L C 2.400 179.336 176.870 0.111 0.000 1.083 362 L CA 1.887 56.814 54.840 0.145 0.000 0.752 362 L CB -0.381 41.794 42.059 0.193 0.000 0.899 362 L HN 0.394 nan 8.230 nan 0.000 0.433 363 R N -0.843 119.711 120.500 0.091 0.000 2.057 363 R HA -0.132 4.208 4.340 -0.000 0.000 0.229 363 R C 1.701 178.039 176.300 0.062 0.000 1.136 363 R CA 1.211 57.354 56.100 0.073 0.000 0.952 363 R CB -0.117 30.223 30.300 0.067 0.000 0.848 363 R HN 0.357 nan 8.270 nan 0.000 0.430 364 Q N 0.038 119.877 119.800 0.065 0.000 2.452 364 Q HA 0.080 4.420 4.340 -0.000 0.000 0.214 364 Q C -0.533 175.499 176.000 0.052 0.000 0.966 364 Q CA 0.277 56.114 55.803 0.057 0.000 0.964 364 Q CB 0.620 29.395 28.738 0.061 0.000 0.992 364 Q HN -0.003 nan 8.270 nan 0.000 0.517 365 S N -0.685 115.049 115.700 0.056 0.000 2.737 365 S HA 0.201 4.671 4.470 -0.000 0.000 0.269 365 S C -0.597 174.031 174.600 0.046 0.000 1.150 365 S CA -0.727 57.503 58.200 0.051 0.000 1.077 365 S CB 0.722 63.958 63.200 0.061 0.000 1.075 365 S HN 0.117 nan 8.310 nan 0.000 0.476 366 D N 2.108 122.527 120.400 0.032 0.000 2.123 366 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 366 D C 2.202 178.513 176.300 0.019 0.000 0.976 366 D CA 1.634 55.647 54.000 0.022 0.000 0.831 366 D CB 0.002 40.810 40.800 0.013 0.000 0.974 366 D HN 0.614 nan 8.370 nan 0.000 0.469 367 S N 0.683 116.396 115.700 0.021 0.000 2.372 367 S HA -0.220 4.250 4.470 -0.000 0.000 0.227 367 S C 2.034 176.646 174.600 0.020 0.000 1.044 367 S CA 0.758 58.969 58.200 0.017 0.000 1.050 367 S CB -0.775 62.438 63.200 0.021 0.000 0.901 367 S HN 0.254 nan 8.310 nan 0.000 0.447 368 L N 1.143 122.391 121.223 0.041 0.000 2.093 368 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 368 L C 2.681 179.575 176.870 0.041 0.000 1.085 368 L CA 1.499 56.374 54.840 0.057 0.000 0.755 368 L CB -0.340 41.787 42.059 0.114 0.000 0.904 368 L HN 0.386 nan 8.230 nan 0.000 0.435 369 K N -0.657 119.766 120.400 0.039 0.000 2.057 369 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 369 K C 2.151 178.733 176.600 -0.030 0.000 1.049 369 K CA 1.075 57.369 56.287 0.012 0.000 0.931 369 K CB -0.178 32.325 32.500 0.005 0.000 0.714 369 K HN 0.219 nan 8.250 nan 0.000 0.440 370 R N 1.466 121.952 120.500 -0.023 0.000 2.082 370 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 370 R C 1.893 178.166 176.300 -0.044 0.000 1.136 370 R CA 1.554 57.633 56.100 -0.034 0.000 0.935 370 R CB 0.012 30.299 30.300 -0.021 0.000 0.842 370 R HN 0.217 nan 8.270 nan 0.000 0.430 371 E N 0.834 121.011 120.200 -0.039 0.000 1.928 371 E HA -0.267 4.083 4.350 -0.000 0.000 0.215 371 E C 2.033 178.577 176.600 -0.094 0.000 0.964 371 E CA 1.764 58.130 56.400 -0.057 0.000 0.882 371 E CB -0.723 28.948 29.700 -0.048 0.000 0.814 371 E HN 0.519 nan 8.360 nan 0.000 0.565 372 I N -0.702 119.776 120.570 -0.152 0.000 2.244 372 I HA -0.363 3.807 4.170 -0.000 0.000 0.252 372 I C 2.362 178.415 176.117 -0.106 0.000 1.062 372 I CA 1.796 62.949 61.300 -0.245 0.000 1.342 372 I CB -0.511 37.236 38.000 -0.422 0.000 1.031 372 I HN 0.139 nan 8.210 nan 0.000 0.433 373 I N 0.836 121.359 120.570 -0.078 0.000 2.286 373 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 373 I C 2.686 178.771 176.117 -0.052 0.000 1.104 373 I CA 1.665 62.921 61.300 -0.073 0.000 1.397 373 I CB -0.337 37.582 38.000 -0.135 0.000 1.072 373 I HN 0.357 nan 8.210 nan 0.000 0.417 374 E N 0.998 121.163 120.200 -0.059 0.000 2.051 374 E HA -0.165 4.185 4.350 -0.000 0.000 0.189 374 E C 1.553 178.125 176.600 -0.047 0.000 0.979 374 E CA 1.187 57.559 56.400 -0.047 0.000 0.803 374 E CB -0.310 29.365 29.700 -0.043 0.000 0.761 374 E HN 0.571 nan 8.360 nan 0.000 0.451 375 N N 0.476 119.138 118.700 -0.063 0.000 2.571 375 N HA -0.074 4.666 4.740 -0.000 0.000 0.189 375 N C 1.225 176.690 175.510 -0.075 0.000 1.154 375 N CA 0.987 53.997 53.050 -0.067 0.000 0.907 375 N CB 0.590 39.029 38.487 -0.081 0.000 0.977 375 N HN 0.249 nan 8.380 nan 0.000 0.449 376 G N 1.383 110.145 108.800 -0.064 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 0.871 175.712 174.900 -0.099 0.000 0.975 376 G CA 0.604 45.676 45.100 -0.047 0.000 0.642 376 G HN 0.459 nan 8.290 nan 0.000 0.536 377 K N -0.805 119.467 120.400 -0.214 0.000 2.360 377 K HA 0.042 4.362 4.320 -0.000 0.000 0.201 377 K C 2.011 178.281 176.600 -0.549 0.000 1.046 377 K CA 1.192 57.215 56.287 -0.441 0.000 0.945 377 K CB -0.208 31.886 32.500 -0.678 0.000 0.750 377 K HN 0.492 nan 8.250 nan 0.000 0.464 378 F N 2.467 122.189 119.950 -0.380 0.000 2.075 378 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 378 F C 1.695 177.523 175.800 0.047 0.000 1.113 378 F CA 1.600 59.507 58.000 -0.155 0.000 1.218 378 F CB -0.293 38.662 39.000 -0.075 0.000 0.984 378 F HN 0.020 nan 8.300 nan 0.000 0.472 379 D N 0.072 120.316 120.400 -0.259 0.000 2.158 379 D HA -0.241 4.399 4.640 -0.000 0.000 0.197 379 D C 2.137 178.370 176.300 -0.111 0.000 0.995 379 D CA 1.475 55.313 54.000 -0.270 0.000 0.846 379 D CB -0.339 40.418 40.800 -0.072 0.000 0.941 379 D HN 0.523 nan 8.370 nan 0.000 0.456 380 Q N -0.422 119.341 119.800 -0.062 0.000 1.942 380 Q HA -0.163 4.177 4.340 -0.000 0.000 0.203 380 Q C 2.206 178.321 176.000 0.192 0.000 0.987 380 Q CA 1.255 57.091 55.803 0.055 0.000 0.844 380 Q CB -0.049 28.710 28.738 0.036 0.000 0.911 380 Q HN 0.273 nan 8.270 nan 0.000 0.423 381 W N 0.063 121.330 121.300 -0.054 0.000 2.304 381 W HA -0.267 4.393 4.660 -0.000 0.000 0.315 381 W C 2.109 178.586 176.519 -0.070 0.000 1.233 381 W CA 0.943 58.260 57.345 -0.047 0.000 1.261 381 W CB -1.412 28.041 29.460 -0.011 0.000 1.150 381 W HN 0.276 nan 8.180 nan 0.000 0.494 382 F N 1.704 121.598 119.950 -0.093 0.000 2.046 382 F HA -0.291 4.236 4.527 -0.000 0.000 0.297 382 F C 2.209 178.018 175.800 0.015 0.000 1.123 382 F CA 2.515 60.447 58.000 -0.113 0.000 1.199 382 F CB -0.608 38.145 39.000 -0.412 0.000 0.972 382 F HN -0.270 nan 8.300 nan 0.000 0.474 383 D N 0.111 120.693 120.400 0.304 0.000 2.149 383 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 383 D C 2.233 178.586 176.300 0.087 0.000 0.990 383 D CA 1.224 55.350 54.000 0.210 0.000 0.839 383 D CB -0.425 40.475 40.800 0.168 0.000 0.948 383 D HN 0.350 nan 8.370 nan 0.000 0.460 384 E N 0.159 120.405 120.200 0.076 0.000 2.106 384 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 384 E C 2.099 178.692 176.600 -0.011 0.000 0.984 384 E CA 0.291 56.727 56.400 0.061 0.000 0.806 384 E CB -0.148 29.610 29.700 0.097 0.000 0.750 384 E HN 0.239 nan 8.360 nan 0.000 0.458 385 L N -0.671 120.444 121.223 -0.180 0.000 2.071 385 L HA -0.012 4.328 4.340 -0.000 0.000 0.201 385 L C 1.712 178.265 176.870 -0.528 0.000 1.076 385 L CA 1.605 56.118 54.840 -0.546 0.000 0.755 385 L CB -0.537 40.946 42.059 -0.961 0.000 0.915 385 L HN -0.058 nan 8.230 nan 0.000 0.445 386 F N 0.020 119.802 119.950 -0.279 0.000 2.765 386 F HA 0.345 4.872 4.527 -0.000 0.000 0.302 386 F C 2.243 177.984 175.800 -0.098 0.000 1.111 386 F CA 0.216 58.077 58.000 -0.230 0.000 1.359 386 F CB -1.289 37.375 39.000 -0.560 0.000 1.097 386 F HN 0.119 nan 8.300 nan 0.000 0.577 387 G N 0.810 109.658 108.800 0.081 0.000 2.513 387 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.219 387 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.219 387 G C 1.355 176.308 174.900 0.089 0.000 1.160 387 G CA 1.073 46.232 45.100 0.099 0.000 0.767 387 G HN 0.297 nan 8.290 nan 0.000 0.571 388 N N 0.721 119.463 118.700 0.070 0.000 2.485 388 N HA 0.154 4.894 4.740 -0.000 0.000 0.199 388 N C 0.053 175.589 175.510 0.043 0.000 1.236 388 N CA 0.491 53.571 53.050 0.049 0.000 0.852 388 N CB -0.008 38.493 38.487 0.025 0.000 1.018 388 N HN 0.274 nan 8.380 nan 0.000 0.457 389 D N -0.584 119.857 120.400 0.068 0.000 2.890 389 D HA -0.171 4.469 4.640 -0.000 0.000 0.226 389 D C 0.059 176.329 176.300 -0.050 0.000 1.207 389 D CA 1.210 55.235 54.000 0.041 0.000 0.764 389 D CB -0.908 39.950 40.800 0.097 0.000 0.948 389 D HN 0.441 nan 8.370 nan 0.000 0.404 390 T N -1.690 112.769 114.554 -0.158 0.000 3.043 390 T HA 0.302 4.652 4.350 -0.000 0.000 0.272 390 T C 0.424 174.651 174.700 -0.790 0.000 0.990 390 T CA -0.384 61.484 62.100 -0.387 0.000 0.897 390 T CB 0.070 68.684 68.868 -0.423 0.000 1.111 390 T HN 0.156 nan 8.240 nan 0.000 0.529 391 F N 2.672 122.392 119.950 -0.383 0.000 2.493 391 F HA 0.612 5.139 4.527 -0.000 0.000 0.329 391 F C 0.213 175.579 175.800 -0.724 0.000 1.126 391 F CA -0.995 56.789 58.000 -0.360 0.000 0.937 391 F CB 1.293 40.296 39.000 0.006 0.000 1.146 391 F HN 0.115 nan 8.300 nan 0.000 0.442 392 H N 3.705 122.857 119.070 0.137 0.000 2.895 392 H HA 0.727 5.283 4.556 -0.000 0.000 0.373 392 H C -1.261 174.123 175.328 0.094 0.000 1.174 392 H CA -0.826 55.261 56.048 0.064 0.000 1.144 392 H CB 2.278 32.037 29.762 -0.006 0.000 1.793 392 H HN 0.380 nan 8.280 nan 0.000 0.551 393 L N 0.676 122.016 121.223 0.194 0.000 2.303 393 L HA 0.329 4.669 4.340 -0.000 0.000 0.256 393 L C -0.694 176.291 176.870 0.190 0.000 1.034 393 L CA -1.087 53.860 54.840 0.178 0.000 0.832 393 L CB 0.956 43.092 42.059 0.127 0.000 1.403 393 L HN 0.507 nan 8.230 nan 0.000 0.419 394 Y N 0.214 120.575 120.300 0.102 0.000 2.320 394 Y HA 0.603 5.153 4.550 -0.000 0.000 0.334 394 Y C -0.890 175.067 175.900 0.095 0.000 1.055 394 Y CA -0.383 57.776 58.100 0.098 0.000 1.143 394 Y CB 1.285 39.801 38.460 0.094 0.000 1.193 394 Y HN 0.627 nan 8.280 nan 0.000 0.477 395 D N 3.525 123.588 120.400 -0.560 0.000 2.391 395 D HA 0.459 5.099 4.640 -0.000 0.000 0.245 395 D C -0.444 175.560 176.300 -0.493 0.000 1.069 395 D CA 0.024 53.804 54.000 -0.366 0.000 0.831 395 D CB 2.015 42.708 40.800 -0.177 0.000 1.204 395 D HN 0.639 nan 8.370 nan 0.000 0.503 396 S N 2.578 118.175 115.700 -0.170 0.000 6.971 396 S HA 0.013 4.483 4.470 -0.000 0.000 0.065 396 S C 0.176 174.920 174.600 0.240 0.000 1.372 396 S CA 0.583 58.776 58.200 -0.011 0.000 1.208 396 S CB -0.847 62.336 63.200 -0.028 0.000 1.531 396 S HN 0.476 nan 8.310 nan 0.000 0.542 397 F N 0.617 120.627 119.950 0.099 0.000 2.413 397 F HA -0.151 4.376 4.527 -0.000 0.000 0.632 397 F C 0.185 176.032 175.800 0.078 0.000 0.497 397 F CA 1.438 59.492 58.000 0.090 0.000 1.237 397 F CB -1.520 37.508 39.000 0.048 0.000 2.014 397 F HN 0.579 nan 8.300 nan 0.000 0.260 398 A N 2.302 125.225 122.820 0.172 0.000 2.438 398 A HA 0.389 4.709 4.320 -0.000 0.000 0.280 398 A C 0.476 178.093 177.584 0.056 0.000 1.160 398 A CA 0.305 52.384 52.037 0.069 0.000 0.821 398 A CB -0.378 18.670 19.000 0.080 0.000 1.101 398 A HN 0.347 nan 8.150 nan 0.000 0.515 399 E N 1.184 121.376 120.200 -0.013 0.000 2.249 399 E HA -0.114 4.236 4.350 -0.000 0.000 0.335 399 E C 0.504 177.123 176.600 0.031 0.000 0.669 399 E CA 0.725 57.117 56.400 -0.014 0.000 1.245 399 E CB -0.368 29.313 29.700 -0.032 0.000 0.550 399 E HN 0.721 nan 8.360 nan 0.000 0.426 400 A N 4.157 127.002 122.820 0.042 0.000 2.331 400 A HA 0.163 4.483 4.320 -0.000 0.000 0.283 400 A C 0.408 177.993 177.584 0.001 0.000 1.142 400 A CA -0.561 51.509 52.037 0.055 0.000 0.812 400 A CB 0.916 19.932 19.000 0.027 0.000 1.074 400 A HN 0.564 nan 8.150 nan 0.000 0.497 401 E N 1.441 121.648 120.200 0.010 0.000 2.318 401 E HA 0.179 4.529 4.350 -0.000 0.000 0.265 401 E C 0.677 177.263 176.600 -0.023 0.000 1.069 401 E CA 0.071 56.468 56.400 -0.005 0.000 0.893 401 E CB 0.979 30.681 29.700 0.003 0.000 1.076 401 E HN 0.680 nan 8.360 nan 0.000 0.414 402 T N 3.056 117.595 114.554 -0.024 0.000 2.580 402 T HA -0.206 4.144 4.350 -0.000 0.000 0.265 402 T C 1.092 175.766 174.700 -0.042 0.000 1.063 402 T CA 2.036 64.116 62.100 -0.033 0.000 1.170 402 T CB -0.345 68.512 68.868 -0.020 0.000 0.863 402 T HN 0.490 nan 8.240 nan 0.000 0.418 403 D N -0.068 120.314 120.400 -0.030 0.000 2.178 403 D HA -0.046 4.594 4.640 -0.000 0.000 0.201 403 D C 2.298 178.579 176.300 -0.033 0.000 0.980 403 D CA 0.621 54.601 54.000 -0.034 0.000 0.842 403 D CB -0.140 40.647 40.800 -0.021 0.000 0.948 403 D HN 0.047 nan 8.370 nan 0.000 0.472 404 R N 0.020 120.510 120.500 -0.016 0.000 2.096 404 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 404 R C 1.773 178.079 176.300 0.009 0.000 1.127 404 R CA 0.825 56.931 56.100 0.011 0.000 0.968 404 R CB -0.530 29.788 30.300 0.030 0.000 0.861 404 R HN 0.222 nan 8.270 nan 0.000 0.440 405 L N -0.632 120.560 121.223 -0.050 0.000 2.056 405 L HA 0.106 4.446 4.340 -0.000 0.000 0.202 405 L C 1.731 178.519 176.870 -0.137 0.000 1.086 405 L CA 1.402 56.169 54.840 -0.123 0.000 0.758 405 L CB -1.096 40.853 42.059 -0.183 0.000 0.912 405 L HN 0.167 nan 8.230 nan 0.000 0.446 406 L N 0.649 121.773 121.223 -0.164 0.000 2.151 406 L HA -0.340 4.000 4.340 -0.000 0.000 0.219 406 L C 2.614 179.290 176.870 -0.323 0.000 1.083 406 L CA 2.283 56.953 54.840 -0.284 0.000 0.782 406 L CB -1.276 40.651 42.059 -0.220 0.000 0.891 406 L HN 0.490 nan 8.230 nan 0.000 0.439 407 A N -1.226 121.498 122.820 -0.161 0.000 1.902 407 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 407 A C 2.305 179.878 177.584 -0.019 0.000 1.181 407 A CA 1.734 53.715 52.037 -0.093 0.000 0.623 407 A CB -0.332 18.646 19.000 -0.035 0.000 0.818 407 A HN 0.435 nan 8.150 nan 0.000 0.443 408 K N -0.247 120.175 120.400 0.036 0.000 2.062 408 K HA 0.030 4.350 4.320 -0.000 0.000 0.205 408 K C 1.895 178.566 176.600 0.119 0.000 1.051 408 K CA 1.184 57.575 56.287 0.174 0.000 0.941 408 K CB -0.442 32.242 32.500 0.307 0.000 0.719 408 K HN 0.492 nan 8.250 nan 0.000 0.440 409 L N 0.958 122.168 121.223 -0.022 0.000 2.046 409 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 409 L C 2.703 179.550 176.870 -0.038 0.000 1.077 409 L CA 1.189 56.016 54.840 -0.022 0.000 0.747 409 L CB -0.843 41.164 42.059 -0.087 0.000 0.896 409 L HN 0.143 nan 8.230 nan 0.000 0.432 410 A N -0.434 122.202 122.820 -0.307 0.000 1.940 410 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 410 A C 2.260 179.913 177.584 0.115 0.000 1.176 410 A CA 1.824 53.744 52.037 -0.195 0.000 0.631 410 A CB -0.850 17.993 19.000 -0.263 0.000 0.814 410 A HN 0.518 nan 8.150 nan 0.000 0.446 411 Y N 0.376 120.668 120.300 -0.013 0.000 2.133 411 Y HA -0.160 4.390 4.550 -0.000 0.000 0.287 411 Y C 2.280 178.198 175.900 0.030 0.000 1.134 411 Y CA 1.673 59.780 58.100 0.012 0.000 1.133 411 Y CB -0.734 37.731 38.460 0.007 0.000 0.987 411 Y HN 0.293 nan 8.280 nan 0.000 0.502 412 M N -0.114 119.317 119.600 -0.281 0.000 2.089 412 M HA -0.275 4.205 4.480 -0.000 0.000 0.257 412 M C 2.285 178.476 176.300 -0.183 0.000 1.071 412 M CA 2.285 57.372 55.300 -0.355 0.000 1.096 412 M CB -0.599 31.944 32.600 -0.095 0.000 1.330 412 M HN 0.158 nan 8.290 nan 0.000 0.403 413 R N 0.931 121.439 120.500 0.015 0.000 2.109 413 R HA -0.070 4.270 4.340 -0.000 0.000 0.227 413 R C 2.114 178.423 176.300 0.016 0.000 1.132 413 R CA 2.722 58.854 56.100 0.054 0.000 0.907 413 R CB -1.122 29.304 30.300 0.210 0.000 0.825 413 R HN 0.280 nan 8.270 nan 0.000 0.432 414 S N -0.534 115.214 115.700 0.079 0.000 2.368 414 S HA 0.026 4.496 4.470 -0.000 0.000 0.224 414 S C 1.867 176.512 174.600 0.076 0.000 1.029 414 S CA 1.044 59.291 58.200 0.078 0.000 0.988 414 S CB -0.625 62.645 63.200 0.117 0.000 0.838 414 S HN 0.661 nan 8.310 nan 0.000 0.462 415 G N 1.589 110.463 108.800 0.124 0.000 2.456 415 G HA2 0.014 3.974 3.960 -0.000 0.000 0.213 415 G HA3 0.014 3.974 3.960 -0.000 0.000 0.213 415 G C 1.242 176.127 174.900 -0.026 0.000 1.215 415 G CA 0.261 45.491 45.100 0.217 0.000 0.805 415 G HN 0.416 nan 8.290 nan 0.000 0.537 416 L N 0.516 121.534 121.223 -0.342 0.000 2.418 416 L HA 0.230 4.570 4.340 -0.000 0.000 0.218 416 L C 2.062 178.807 176.870 -0.209 0.000 1.125 416 L CA 0.541 55.160 54.840 -0.368 0.000 0.835 416 L CB -0.083 41.573 42.059 -0.671 0.000 0.953 416 L HN 0.454 nan 8.230 nan 0.000 0.454 417 G N -0.395 108.323 108.800 -0.136 0.000 2.147 417 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 417 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 417 G C 0.275 175.131 174.900 -0.074 0.000 1.005 417 G CA -0.029 45.023 45.100 -0.080 0.000 0.713 417 G HN 0.317 nan 8.290 nan 0.000 0.515 418 C N 0.659 119.914 119.300 -0.075 0.000 2.657 418 C HA 0.287 4.747 4.460 -0.000 0.000 0.420 418 C C 1.652 176.587 174.990 -0.092 0.000 1.323 418 C CA 0.147 59.130 59.018 -0.059 0.000 1.894 418 C CB 0.522 28.247 27.740 -0.025 0.000 2.681 418 C HN 0.542 nan 8.230 nan 0.000 0.613 419 D N 0.426 120.747 120.400 -0.132 0.000 2.301 419 D HA 0.066 4.706 4.640 -0.000 0.000 0.206 419 D C 0.141 176.307 176.300 -0.223 0.000 0.979 419 D CA 1.064 54.956 54.000 -0.180 0.000 0.874 419 D CB 0.491 41.162 40.800 -0.214 0.000 0.968 419 D HN 0.349 nan 8.370 nan 0.000 0.510 420 V N 2.009 121.802 119.914 -0.201 0.000 2.735 420 V HA 0.363 4.483 4.120 -0.000 0.000 0.310 420 V C -0.499 175.558 176.094 -0.062 0.000 1.061 420 V CA -0.746 61.434 62.300 -0.199 0.000 0.913 420 V CB 3.038 34.686 31.823 -0.291 0.000 1.005 420 V HN -0.069 nan 8.190 nan 0.000 0.428 421 I N 4.826 125.387 120.570 -0.015 0.000 2.582 421 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 421 I C -0.951 175.224 176.117 0.096 0.000 1.066 421 I CA -0.540 60.799 61.300 0.066 0.000 1.053 421 I CB 2.181 40.246 38.000 0.108 0.000 1.241 421 I HN 0.361 nan 8.210 nan 0.000 0.421 422 I N 6.525 127.171 120.570 0.127 0.000 2.382 422 I HA 0.299 4.469 4.170 -0.000 0.000 0.286 422 I C -0.404 175.786 176.117 0.122 0.000 1.002 422 I CA -0.757 60.626 61.300 0.139 0.000 1.135 422 I CB 1.678 39.774 38.000 0.160 0.000 1.288 422 I HN 0.298 nan 8.210 nan 0.000 0.448 423 L N 6.776 128.063 121.223 0.107 0.000 2.264 423 L HA 0.417 4.757 4.340 -0.000 0.000 0.287 423 L C -0.065 176.862 176.870 0.095 0.000 1.039 423 L CA 0.127 55.020 54.840 0.088 0.000 0.829 423 L CB 0.577 42.679 42.059 0.072 0.000 1.211 423 L HN 0.426 nan 8.230 nan 0.000 0.427 424 D N 4.895 125.363 120.400 0.114 0.000 2.295 424 D HA 0.156 4.796 4.640 -0.000 0.000 0.248 424 D C -0.571 175.854 176.300 0.209 0.000 1.154 424 D CA 0.237 54.318 54.000 0.135 0.000 0.857 424 D CB 0.306 41.195 40.800 0.149 0.000 1.117 424 D HN 0.616 nan 8.370 nan 0.000 0.468 425 H N 2.831 121.947 119.070 0.077 0.000 3.905 425 H HA -0.188 4.368 4.556 -0.000 0.000 0.316 425 H C -0.708 174.662 175.328 0.071 0.000 0.831 425 H CA 0.239 56.354 56.048 0.112 0.000 0.929 425 H CB -0.552 29.295 29.762 0.141 0.000 1.374 425 H HN 0.565 nan 8.280 nan 0.000 0.337 426 I N 4.173 124.866 120.570 0.206 0.000 3.004 426 I HA 0.181 4.351 4.170 -0.000 0.000 0.328 426 I C 0.019 176.250 176.117 0.190 0.000 1.296 426 I CA 0.288 61.680 61.300 0.153 0.000 1.005 426 I CB -0.075 37.969 38.000 0.074 0.000 1.928 426 I HN 0.368 nan 8.210 nan 0.000 0.545 427 S N 2.323 118.228 115.700 0.341 0.000 2.648 427 S HA 0.394 4.864 4.470 -0.000 0.000 0.270 427 S C 0.669 175.332 174.600 0.106 0.000 1.080 427 S CA -0.208 58.139 58.200 0.246 0.000 1.159 427 S CB 0.502 63.947 63.200 0.408 0.000 1.091 427 S HN 0.368 nan 8.310 nan 0.000 0.605 428 I N 3.860 124.471 120.570 0.068 0.000 2.213 428 I HA 0.090 4.260 4.170 -0.000 0.000 0.295 428 I C 1.492 177.600 176.117 -0.014 0.000 1.172 428 I CA -0.311 60.956 61.300 -0.055 0.000 1.443 428 I CB 0.190 38.116 38.000 -0.123 0.000 1.491 428 I HN 0.105 nan 8.210 nan 0.000 0.652 429 V N 3.193 123.105 119.914 -0.004 0.000 2.249 429 V HA -0.016 4.104 4.120 -0.000 0.000 0.239 429 V C 1.203 177.287 176.094 -0.016 0.000 1.038 429 V CA 0.387 62.686 62.300 -0.003 0.000 1.005 429 V CB -0.488 31.339 31.823 0.006 0.000 0.646 429 V HN 0.395 nan 8.190 nan 0.000 0.455 430 V N 0.800 120.703 119.914 -0.019 0.000 6.104 430 V HA -0.125 3.995 4.120 -0.000 0.000 0.260 430 V C 0.015 176.102 176.094 -0.012 0.000 0.610 430 V CA 1.076 63.365 62.300 -0.018 0.000 0.645 430 V CB -2.457 29.352 31.823 -0.023 0.000 0.494 430 V HN 1.172 nan 8.190 nan 0.000 0.545 431 S N 1.342 117.037 115.700 -0.008 0.000 2.579 431 S HA 0.823 5.293 4.470 -0.000 0.000 0.272 431 S C 0.391 174.989 174.600 -0.004 0.000 1.141 431 S CA 0.327 58.524 58.200 -0.006 0.000 0.843 431 S CB 2.119 65.316 63.200 -0.006 0.000 1.122 431 S HN 2.342 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 0.520 178.103 177.584 -0.002 0.000 1.079 432 A CA 1.108 53.144 52.037 -0.002 0.000 1.316 432 A CB -1.863 17.136 19.000 -0.001 0.000 0.863 432 A HN 1.625 nan 8.150 nan 0.000 0.223 433 S N 1.833 117.531 115.700 -0.003 0.000 2.474 433 S HA 0.636 5.106 4.470 -0.000 0.000 0.276 433 S C 0.958 175.557 174.600 -0.002 0.000 1.227 433 S CA 0.132 58.330 58.200 -0.003 0.000 1.050 433 S CB 1.399 64.596 63.200 -0.004 0.000 0.939 433 S HN 2.281 nan 8.310 nan 0.000 0.490 434 G N 2.147 110.946 108.800 -0.001 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 -0.761 174.139 174.900 -0.000 0.000 1.002 434 G CA -0.735 44.364 45.100 -0.001 0.000 0.893 434 G HN 0.665 nan 8.290 nan 0.000 0.586 435 E N 1.695 121.895 120.200 0.000 0.000 2.316 435 E HA 0.471 4.821 4.350 -0.000 0.000 0.254 435 E C 0.440 177.041 176.600 0.002 0.000 0.902 435 E CA -0.329 56.072 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 0.531 nan 8.360 nan 0.000 0.414 436 S N 3.135 118.836 115.700 0.002 0.000 2.536 436 S HA -0.171 4.299 4.470 -0.000 0.000 0.294 436 S C 0.312 174.914 174.600 0.003 0.000 1.289 436 S CA -0.115 58.086 58.200 0.002 0.000 1.035 436 S CB 0.189 63.390 63.200 0.002 0.000 0.783 436 S HN 0.601 nan 8.310 nan 0.000 0.497 437 D N 1.567 121.969 120.400 0.003 0.000 4.656 437 D HA -0.135 4.505 4.640 -0.000 0.000 0.222 437 D C 0.683 176.987 176.300 0.006 0.000 1.016 437 D CA 1.072 55.075 54.000 0.005 0.000 1.224 437 D CB -0.147 40.656 40.800 0.006 0.000 0.816 437 D HN 0.831 nan 8.370 nan 0.000 0.434 438 E N 1.962 122.167 120.200 0.007 0.000 2.510 438 E HA -0.180 4.170 4.350 -0.000 0.000 0.202 438 E C 1.681 178.289 176.600 0.013 0.000 1.072 438 E CA 0.331 56.736 56.400 0.010 0.000 0.883 438 E CB 0.142 29.849 29.700 0.010 0.000 0.818 438 E HN 0.408 nan 8.360 nan 0.000 0.548 439 R N 0.848 121.356 120.500 0.013 0.000 2.159 439 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 439 R C 2.250 178.558 176.300 0.014 0.000 1.131 439 R CA 0.803 56.912 56.100 0.014 0.000 0.982 439 R CB -0.094 30.214 30.300 0.012 0.000 0.868 439 R HN -0.064 nan 8.270 nan 0.000 0.453 440 K N 0.757 121.164 120.400 0.011 0.000 2.062 440 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 440 K C 1.992 178.600 176.600 0.012 0.000 1.051 440 K CA 1.250 57.543 56.287 0.010 0.000 0.941 440 K CB 0.027 32.532 32.500 0.008 0.000 0.719 440 K HN 0.065 nan 8.250 nan 0.000 0.440 441 M N 0.407 120.014 119.600 0.012 0.000 2.080 441 M HA -0.171 4.309 4.480 -0.000 0.000 0.260 441 M C 2.405 178.715 176.300 0.017 0.000 1.068 441 M CA 1.234 56.541 55.300 0.013 0.000 1.109 441 M CB -1.157 31.450 32.600 0.011 0.000 1.342 441 M HN 0.077 nan 8.290 nan 0.000 0.405 442 I N 0.955 121.538 120.570 0.022 0.000 2.493 442 I HA -0.249 3.921 4.170 -0.000 0.000 0.254 442 I C 1.548 177.679 176.117 0.024 0.000 1.160 442 I CA 1.568 62.885 61.300 0.027 0.000 1.445 442 I CB -0.291 37.727 38.000 0.030 0.000 1.086 442 I HN 0.173 nan 8.210 nan 0.000 0.433 443 D N -0.145 120.267 120.400 0.020 0.000 2.162 443 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 443 D C 1.883 178.195 176.300 0.020 0.000 0.964 443 D CA 0.716 54.728 54.000 0.019 0.000 0.847 443 D CB -0.551 40.258 40.800 0.016 0.000 0.988 443 D HN 0.309 nan 8.370 nan 0.000 0.480 444 N N 0.829 119.540 118.700 0.017 0.000 2.142 444 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 444 N C 1.917 177.440 175.510 0.020 0.000 1.023 444 N CA 0.377 53.437 53.050 0.017 0.000 0.852 444 N CB -0.113 38.381 38.487 0.012 0.000 0.998 444 N HN 0.086 nan 8.380 nan 0.000 0.424 445 L N 1.260 122.495 121.223 0.020 0.000 1.989 445 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 445 L C 2.319 179.210 176.870 0.034 0.000 1.071 445 L CA 1.551 56.404 54.840 0.022 0.000 0.749 445 L CB -0.795 41.276 42.059 0.020 0.000 0.890 445 L HN 0.114 nan 8.230 nan 0.000 0.431 446 M N -0.311 119.310 119.600 0.035 0.000 2.163 446 M HA -0.258 4.222 4.480 -0.000 0.000 0.258 446 M C 2.393 178.721 176.300 0.047 0.000 1.071 446 M CA 2.692 58.016 55.300 0.042 0.000 1.093 446 M CB -1.766 30.854 32.600 0.033 0.000 1.285 446 M HN 0.646 nan 8.290 nan 0.000 0.420 447 T N -1.668 112.909 114.554 0.038 0.000 2.760 447 T HA -0.219 4.131 4.350 -0.000 0.000 0.269 447 T C 1.772 176.503 174.700 0.050 0.000 1.047 447 T CA 1.745 63.868 62.100 0.038 0.000 1.139 447 T CB -0.350 68.535 68.868 0.028 0.000 0.855 447 T HN 0.407 nan 8.240 nan 0.000 0.471 448 K N 0.198 120.629 120.400 0.052 0.000 2.186 448 K HA 0.303 4.623 4.320 -0.000 0.000 0.202 448 K C 2.257 178.929 176.600 0.119 0.000 1.052 448 K CA 0.525 56.850 56.287 0.064 0.000 0.965 448 K CB -0.135 32.385 32.500 0.033 0.000 0.746 448 K HN 0.333 nan 8.250 nan 0.000 0.457 449 L N 0.767 122.065 121.223 0.125 0.000 2.023 449 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 449 L C 2.385 179.363 176.870 0.180 0.000 1.073 449 L CA 0.945 55.910 54.840 0.208 0.000 0.745 449 L CB -0.328 41.819 42.059 0.147 0.000 0.900 449 L HN -0.002 nan 8.230 nan 0.000 0.435 450 K N 0.898 121.356 120.400 0.098 0.000 2.020 450 K HA -0.151 4.169 4.320 -0.000 0.000 0.212 450 K C 1.915 178.546 176.600 0.051 0.000 1.050 450 K CA 1.979 58.298 56.287 0.053 0.000 0.929 450 K CB -1.138 31.387 32.500 0.041 0.000 0.714 450 K HN 0.228 nan 8.250 nan 0.000 0.443 451 G N 0.178 109.025 108.800 0.078 0.000 2.446 451 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 451 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 451 G C 1.503 176.473 174.900 0.118 0.000 1.168 451 G CA 0.934 46.082 45.100 0.079 0.000 0.771 451 G HN 0.395 nan 8.290 nan 0.000 0.551 452 F N 2.808 122.762 119.950 0.007 0.000 2.043 452 F HA -0.101 4.426 4.527 0.000 0.000 0.297 452 F C 2.731 178.532 175.800 0.002 0.000 1.121 452 F CA 1.448 59.451 58.000 0.006 0.000 1.199 452 F CB -0.915 38.089 39.000 0.006 0.000 0.968 452 F HN 0.258 nan 8.300 nan 0.000 0.478 453 A N 0.196 122.806 122.820 -0.349 0.000 1.851 453 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 453 A C 2.362 179.791 177.584 -0.258 0.000 1.195 453 A CA 2.165 53.922 52.037 -0.468 0.000 0.622 453 A CB -1.102 17.747 19.000 -0.251 0.000 0.831 453 A HN 0.489 nan 8.150 nan 0.000 0.444 454 K N 0.061 120.390 120.400 -0.119 0.000 2.020 454 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 454 K C 2.416 178.979 176.600 -0.061 0.000 1.050 454 K CA 2.157 58.404 56.287 -0.066 0.000 0.929 454 K CB -0.220 32.267 32.500 -0.022 0.000 0.714 454 K HN 0.667 nan 8.250 nan 0.000 0.443 455 S N -0.381 115.295 115.700 -0.040 0.000 2.355 455 S HA -0.157 4.313 4.470 -0.000 0.000 0.222 455 S C 2.136 176.715 174.600 -0.035 0.000 1.031 455 S CA 1.657 59.849 58.200 -0.014 0.000 0.993 455 S CB -1.075 62.145 63.200 0.034 0.000 0.859 455 S HN 0.543 nan 8.310 nan 0.000 0.453 456 T N -1.778 112.723 114.554 -0.088 0.000 2.904 456 T HA 0.351 4.701 4.350 -0.000 0.000 0.267 456 T C 1.858 176.475 174.700 -0.137 0.000 1.059 456 T CA 1.089 63.127 62.100 -0.104 0.000 1.137 456 T CB -0.981 67.764 68.868 -0.204 0.000 0.879 456 T HN 1.298 nan 8.240 nan 0.000 0.467 457 G N 0.533 109.227 108.800 -0.176 0.000 2.176 457 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.253 457 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.253 457 G C 0.212 175.003 174.900 -0.181 0.000 0.979 457 G CA 0.137 45.150 45.100 -0.145 0.000 0.641 457 G HN 0.871 nan 8.290 nan 0.000 0.530 458 V N 0.266 120.025 119.914 -0.258 0.000 3.083 458 V HA 0.624 4.744 4.120 -0.000 0.000 0.306 458 V C 0.945 176.888 176.094 -0.251 0.000 1.077 458 V CA -0.230 61.920 62.300 -0.251 0.000 1.073 458 V CB 1.725 33.380 31.823 -0.281 0.000 1.081 458 V HN 0.491 nan 8.190 nan 0.000 0.474 459 V N 5.821 125.595 119.914 -0.234 0.000 2.406 459 V HA 0.326 4.446 4.120 -0.000 0.000 0.272 459 V C -0.120 175.876 176.094 -0.163 0.000 1.043 459 V CA -0.325 61.839 62.300 -0.226 0.000 0.915 459 V CB 1.053 32.673 31.823 -0.337 0.000 0.988 459 V HN 0.623 nan 8.190 nan 0.000 0.466 460 L N 6.617 127.776 121.223 -0.107 0.000 2.294 460 L HA 0.535 4.875 4.340 -0.000 0.000 0.283 460 L C -0.349 176.541 176.870 0.034 0.000 1.015 460 L CA 0.142 54.965 54.840 -0.029 0.000 0.831 460 L CB 1.679 43.724 42.059 -0.023 0.000 1.217 460 L HN 0.450 nan 8.230 nan 0.000 0.420 461 V N 6.224 126.186 119.914 0.079 0.000 2.294 461 V HA 0.414 4.534 4.120 -0.000 0.000 0.272 461 V C -0.176 175.993 176.094 0.126 0.000 1.027 461 V CA -0.552 61.837 62.300 0.147 0.000 0.823 461 V CB 1.520 33.490 31.823 0.245 0.000 1.030 461 V HN 0.440 nan 8.190 nan 0.000 0.457 462 V N 6.710 126.683 119.914 0.099 0.000 2.483 462 V HA 0.517 4.637 4.120 -0.000 0.000 0.295 462 V C 0.041 176.159 176.094 0.040 0.000 1.035 462 V CA -0.503 61.839 62.300 0.070 0.000 0.896 462 V CB 2.067 33.924 31.823 0.057 0.000 0.986 462 V HN 0.622 nan 8.190 nan 0.000 0.447 463 I N 4.398 124.977 120.570 0.014 0.000 2.460 463 I HA 0.652 4.822 4.170 -0.000 0.000 0.298 463 I C -0.101 175.939 176.117 -0.127 0.000 0.989 463 I CA -0.322 60.938 61.300 -0.067 0.000 1.173 463 I CB 1.629 39.580 38.000 -0.082 0.000 1.338 463 I HN 0.861 nan 8.210 nan 0.000 0.456 464 C N 3.733 122.903 119.300 -0.216 0.000 3.173 464 C HA 0.591 5.051 4.460 -0.000 0.000 0.310 464 C C -0.226 174.560 174.990 -0.340 0.000 1.306 464 C CA -0.685 58.206 59.018 -0.212 0.000 1.426 464 C CB 1.829 29.522 27.740 -0.079 0.000 1.800 464 C HN 0.777 nan 8.230 nan 0.000 0.470 465 H N 0.042 118.992 119.070 -0.199 0.000 2.748 465 H HA 0.669 5.225 4.556 -0.000 0.000 0.288 465 H C -0.463 174.823 175.328 -0.069 0.000 1.539 465 H CA -0.228 55.735 56.048 -0.142 0.000 1.577 465 H CB 0.896 30.573 29.762 -0.142 0.000 1.721 465 H HN 0.570 nan 8.280 nan 0.000 0.869 466 L N 0.524 121.826 121.223 0.131 0.000 2.322 466 L HA 0.350 4.690 4.340 -0.000 0.000 0.269 466 L C 0.023 176.987 176.870 0.156 0.000 1.012 466 L CA -0.912 54.001 54.840 0.122 0.000 0.815 466 L CB 1.622 43.753 42.059 0.120 0.000 1.295 466 L HN 0.283 nan 8.230 nan 0.000 0.438 467 K N 1.618 122.102 120.400 0.141 0.000 2.322 467 K HA 0.108 4.428 4.320 -0.000 0.000 0.283 467 K C -0.201 176.438 176.600 0.066 0.000 1.042 467 K CA -0.350 55.987 56.287 0.085 0.000 0.958 467 K CB 0.504 33.037 32.500 0.055 0.000 0.984 467 K HN 0.381 nan 8.250 nan 0.000 0.473 468 N N 5.220 123.927 118.700 0.012 0.000 2.402 468 N HA 0.020 4.760 4.740 -0.000 0.000 0.259 468 N C -1.396 174.062 175.510 -0.088 0.000 1.167 468 N CA -1.352 51.658 53.050 -0.067 0.000 0.949 468 N CB 0.888 39.350 38.487 -0.041 0.000 1.212 468 N HN 0.455 nan 8.380 nan 0.000 0.493 469 P HA -0.145 nan 4.420 nan 0.000 0.216 469 P C -0.200 177.053 177.300 -0.078 0.000 1.153 469 P CA 0.998 64.035 63.100 -0.106 0.000 0.858 469 P CB 0.091 31.701 31.700 -0.150 0.000 0.789 470 D N -0.366 119.979 120.400 -0.093 0.000 2.720 470 D HA -0.145 4.495 4.640 -0.000 0.000 0.229 470 D C 0.153 176.427 176.300 -0.045 0.000 1.198 470 D CA 1.005 54.969 54.000 -0.061 0.000 0.639 470 D CB -0.848 39.925 40.800 -0.044 0.000 1.003 470 D HN 0.136 nan 8.370 nan 0.000 0.411 471 K N 0.404 120.775 120.400 -0.048 0.000 3.152 471 K HA 0.478 4.798 4.320 -0.000 0.000 0.206 471 K C -0.041 176.540 176.600 -0.031 0.000 1.284 471 K CA 0.345 56.613 56.287 -0.032 0.000 0.813 471 K CB -0.127 32.357 32.500 -0.026 0.000 1.185 471 K HN 0.405 nan 8.250 nan 0.000 0.550 472 G N 1.774 110.556 108.800 -0.030 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 -1.723 173.159 174.900 -0.030 0.000 1.289 472 G CA -0.927 44.158 45.100 -0.024 0.000 0.996 472 G HN 0.039 nan 8.290 nan 0.000 0.487 473 K N 0.451 120.838 120.400 -0.021 0.000 2.156 473 K HA 0.817 5.137 4.320 -0.000 0.000 0.271 473 K C 0.244 176.827 176.600 -0.029 0.000 0.995 473 K CA 0.240 56.515 56.287 -0.020 0.000 0.890 473 K CB 1.448 33.946 32.500 -0.004 0.000 1.073 473 K HN 1.283 nan 8.250 nan 0.000 0.454 474 A N 1.447 124.237 122.820 -0.049 0.000 2.485 474 A HA 0.482 4.802 4.320 -0.000 0.000 0.292 474 A C 0.432 178.022 177.584 0.010 0.000 1.147 474 A CA -0.589 51.401 52.037 -0.079 0.000 0.750 474 A CB 0.426 19.256 19.000 -0.283 0.000 1.331 474 A HN 0.975 nan 8.150 nan 0.000 0.419 475 H N 0.163 119.227 119.070 -0.009 0.000 1.465 475 H HA -0.319 4.237 4.556 -0.000 0.000 0.093 475 H C 1.349 176.669 175.328 -0.014 0.000 1.276 475 H CA 1.910 57.950 56.048 -0.014 0.000 1.895 475 H CB -0.326 29.430 29.762 -0.011 0.000 2.251 475 H HN 0.758 nan 8.280 nan 0.000 0.958 476 E N 1.361 121.640 120.200 0.132 0.000 2.331 476 E HA -0.135 4.215 4.350 -0.000 0.000 0.199 476 E C 0.775 177.399 176.600 0.041 0.000 1.008 476 E CA 1.236 57.674 56.400 0.063 0.000 0.843 476 E CB -0.244 29.482 29.700 0.042 0.000 0.761 476 E HN 0.717 nan 8.360 nan 0.000 0.507 477 E N -0.120 120.107 120.200 0.045 0.000 2.685 477 E HA 0.369 4.719 4.350 -0.000 0.000 0.208 477 E C 0.602 177.223 176.600 0.035 0.000 0.996 477 E CA 0.097 56.515 56.400 0.031 0.000 1.054 477 E CB 0.772 30.485 29.700 0.021 0.000 1.075 477 E HN 0.259 nan 8.360 nan 0.000 0.460 478 G N 2.573 111.398 108.800 0.041 0.000 2.936 478 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.237 478 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.237 478 G C -0.443 174.491 174.900 0.056 0.000 1.403 478 G CA -0.453 44.670 45.100 0.038 0.000 1.011 478 G HN 0.370 nan 8.290 nan 0.000 0.568 479 R N 0.445 120.977 120.500 0.054 0.000 1.504 479 R HA -0.126 4.214 4.340 -0.000 0.000 0.390 479 R C -2.506 173.830 176.300 0.061 0.000 1.308 479 R CA 0.887 57.026 56.100 0.066 0.000 1.250 479 R CB -0.971 29.385 30.300 0.094 0.000 3.548 479 R HN 0.653 nan 8.270 nan 0.000 0.480 480 P HA 0.061 nan 4.420 nan 0.000 0.271 480 P C -0.075 177.230 177.300 0.010 0.000 1.216 480 P CA -0.300 62.802 63.100 0.003 0.000 0.776 480 P CB 1.282 32.982 31.700 -0.001 0.000 0.881 481 V N 2.492 122.381 119.914 -0.042 0.000 2.546 481 V HA 0.448 4.568 4.120 -0.000 0.000 0.284 481 V C 0.198 176.271 176.094 -0.035 0.000 1.050 481 V CA -0.001 62.271 62.300 -0.046 0.000 0.981 481 V CB 0.900 32.632 31.823 -0.153 0.000 0.990 481 V HN 0.811 nan 8.190 nan 0.000 0.474 482 S N 5.620 121.316 115.700 -0.006 0.000 2.747 482 S HA 0.517 4.987 4.470 -0.000 0.000 0.300 482 S C 0.932 175.522 174.600 -0.015 0.000 1.121 482 S CA -0.609 57.584 58.200 -0.011 0.000 0.995 482 S CB 1.435 64.638 63.200 0.004 0.000 1.113 482 S HN 0.713 nan 8.310 nan 0.000 0.547 483 I N 1.195 121.756 120.570 -0.016 0.000 2.286 483 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 483 I C 2.972 179.087 176.117 -0.005 0.000 1.115 483 I CA 1.663 62.953 61.300 -0.016 0.000 1.392 483 I CB -0.974 37.018 38.000 -0.014 0.000 1.065 483 I HN 0.974 nan 8.210 nan 0.000 0.418 484 T N -1.619 112.936 114.554 0.002 0.000 2.720 484 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 484 T C 1.455 176.165 174.700 0.017 0.000 1.037 484 T CA 1.686 63.791 62.100 0.008 0.000 1.144 484 T CB -0.602 68.271 68.868 0.009 0.000 0.864 484 T HN 0.191 nan 8.240 nan 0.000 0.444 485 D N 1.249 121.665 120.400 0.027 0.000 2.362 485 D HA 0.029 4.669 4.640 -0.000 0.000 0.215 485 D C 0.626 176.952 176.300 0.044 0.000 0.978 485 D CA 0.319 54.351 54.000 0.053 0.000 0.921 485 D CB -0.639 40.216 40.800 0.092 0.000 0.895 485 D HN 0.476 nan 8.370 nan 0.000 0.494 486 L N 1.328 122.561 121.223 0.017 0.000 2.499 486 L HA 0.020 4.360 4.340 -0.000 0.000 0.273 486 L C 1.269 178.152 176.870 0.021 0.000 1.195 486 L CA -0.020 54.825 54.840 0.009 0.000 0.882 486 L CB 0.525 42.581 42.059 -0.005 0.000 1.133 486 L HN -0.098 nan 8.230 nan 0.000 0.483 487 R N 2.092 122.608 120.500 0.026 0.000 2.738 487 R HA 0.208 4.548 4.340 -0.000 0.000 0.268 487 R C 0.251 176.567 176.300 0.028 0.000 1.062 487 R CA 0.626 56.747 56.100 0.036 0.000 1.158 487 R CB 0.588 30.919 30.300 0.052 0.000 1.046 487 R HN 0.890 nan 8.270 nan 0.000 0.493 488 G N 1.643 110.461 108.800 0.030 0.000 3.413 488 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.556 488 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.556 488 G C -0.336 174.576 174.900 0.019 0.000 0.870 488 G CA -0.151 44.964 45.100 0.026 0.000 0.729 488 G HN 0.549 nan 8.290 nan 0.000 0.428 489 S N 1.455 117.165 115.700 0.017 0.000 2.885 489 S HA 0.289 4.759 4.470 -0.000 0.000 0.334 489 S C 1.780 176.387 174.600 0.013 0.000 1.224 489 S CA 0.714 58.922 58.200 0.014 0.000 1.080 489 S CB 0.588 63.795 63.200 0.012 0.000 0.801 489 S HN 2.156 nan 8.310 nan 0.000 0.510 490 G N 2.926 111.733 108.800 0.011 0.000 2.186 490 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.281 490 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.281 490 G C 0.931 175.837 174.900 0.010 0.000 0.554 490 G CA 0.284 45.390 45.100 0.009 0.000 1.846 490 G HN 0.905 nan 8.290 nan 0.000 0.523 491 A N 0.959 123.786 122.820 0.012 0.000 1.942 491 A HA 0.276 4.596 4.320 -0.000 0.000 0.209 491 A C 2.258 179.850 177.584 0.015 0.000 1.214 491 A CA 1.184 53.229 52.037 0.014 0.000 0.686 491 A CB -0.061 18.949 19.000 0.016 0.000 0.871 491 A HN 0.539 nan 8.150 nan 0.000 0.460 492 L N 0.895 122.127 121.223 0.015 0.000 2.046 492 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 492 L C 2.308 179.184 176.870 0.011 0.000 1.077 492 L CA 2.103 56.952 54.840 0.015 0.000 0.747 492 L CB -1.338 40.729 42.059 0.013 0.000 0.896 492 L HN 0.551 nan 8.230 nan 0.000 0.432 493 R N 0.209 120.713 120.500 0.007 0.000 2.276 493 R HA -0.211 4.129 4.340 -0.000 0.000 0.243 493 R C 1.765 178.069 176.300 0.007 0.000 1.161 493 R CA 1.791 57.893 56.100 0.003 0.000 1.007 493 R CB -0.390 29.911 30.300 0.002 0.000 0.867 493 R HN 0.631 nan 8.270 nan 0.000 0.472 494 Q N -0.575 119.231 119.800 0.010 0.000 2.462 494 Q HA 0.105 4.445 4.340 -0.000 0.000 0.224 494 Q C 1.831 177.841 176.000 0.016 0.000 0.911 494 Q CA -0.130 55.680 55.803 0.012 0.000 0.925 494 Q CB 0.218 28.963 28.738 0.011 0.000 1.063 494 Q HN 0.185 nan 8.270 nan 0.000 0.572 495 L N 1.565 122.799 121.223 0.018 0.000 2.093 495 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 495 L C 1.450 178.335 176.870 0.025 0.000 1.085 495 L CA 1.190 56.043 54.840 0.022 0.000 0.755 495 L CB -1.135 40.940 42.059 0.026 0.000 0.904 495 L HN 0.127 nan 8.230 nan 0.000 0.435 496 S N -0.599 115.115 115.700 0.024 0.000 2.576 496 S HA 0.078 4.548 4.470 -0.000 0.000 0.276 496 S C 0.681 175.300 174.600 0.031 0.000 1.339 496 S CA -0.550 57.667 58.200 0.028 0.000 1.039 496 S CB 1.090 64.304 63.200 0.024 0.000 0.902 496 S HN 0.244 nan 8.310 nan 0.000 0.516 497 D N 1.129 121.553 120.400 0.041 0.000 2.366 497 D HA 0.126 4.766 4.640 -0.000 0.000 0.205 497 D C -0.250 176.086 176.300 0.061 0.000 1.022 497 D CA 0.665 54.698 54.000 0.055 0.000 0.868 497 D CB 0.361 41.203 40.800 0.070 0.000 0.953 497 D HN 0.620 nan 8.370 nan 0.000 0.514 498 T N 1.069 115.654 114.554 0.052 0.000 3.293 498 T HA 0.379 4.729 4.350 -0.000 0.000 0.320 498 T C -0.283 174.426 174.700 0.014 0.000 0.995 498 T CA -0.478 61.646 62.100 0.040 0.000 1.041 498 T CB 1.768 70.678 68.868 0.070 0.000 1.058 498 T HN -0.123 nan 8.240 nan 0.000 0.453 499 I N 4.284 124.842 120.570 -0.020 0.000 2.339 499 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 499 I C -0.473 175.582 176.117 -0.103 0.000 0.994 499 I CA -0.985 60.285 61.300 -0.049 0.000 1.191 499 I CB 1.117 39.090 38.000 -0.046 0.000 1.343 499 I HN 0.386 nan 8.210 nan 0.000 0.458 500 I N 5.568 126.053 120.570 -0.142 0.000 2.377 500 I HA 0.593 4.763 4.170 -0.000 0.000 0.293 500 I C 0.244 176.209 176.117 -0.253 0.000 0.987 500 I CA -0.532 60.621 61.300 -0.245 0.000 1.185 500 I CB 1.499 39.291 38.000 -0.347 0.000 1.341 500 I HN 0.554 nan 8.210 nan 0.000 0.455 501 A N 6.968 129.627 122.820 -0.267 0.000 2.371 501 A HA 0.843 5.163 4.320 -0.000 0.000 0.311 501 A C -1.190 176.220 177.584 -0.290 0.000 1.068 501 A CA -0.460 51.426 52.037 -0.252 0.000 0.744 501 A CB 1.398 20.281 19.000 -0.195 0.000 1.239 501 A HN 0.487 nan 8.150 nan 0.000 0.435 502 L N 1.552 122.604 121.223 -0.287 0.000 2.329 502 L HA 0.616 4.956 4.340 -0.000 0.000 0.279 502 L C 0.092 176.832 176.870 -0.217 0.000 1.014 502 L CA 0.181 54.857 54.840 -0.272 0.000 0.814 502 L CB 1.683 43.574 42.059 -0.281 0.000 1.257 502 L HN 0.820 nan 8.230 nan 0.000 0.424 503 E N 2.742 122.833 120.200 -0.182 0.000 2.317 503 E HA 0.850 5.200 4.350 -0.000 0.000 0.270 503 E C -1.062 175.483 176.600 -0.092 0.000 0.885 503 E CA -1.027 55.293 56.400 -0.133 0.000 0.760 503 E CB 3.208 32.842 29.700 -0.109 0.000 1.227 503 E HN 0.503 nan 8.360 nan 0.000 0.434 504 R N 1.327 121.792 120.500 -0.058 0.000 2.753 504 R HA 0.256 4.596 4.340 -0.000 0.000 0.272 504 R C -1.979 174.313 176.300 -0.013 0.000 1.034 504 R CA -0.703 55.375 56.100 -0.035 0.000 0.869 504 R CB 1.082 31.351 30.300 -0.051 0.000 1.264 504 R HN 0.576 nan 8.270 nan 0.000 0.481 505 N N 1.732 120.429 118.700 -0.005 0.000 2.800 505 N HA 0.055 4.795 4.740 -0.000 0.000 0.240 505 N C 0.290 175.803 175.510 0.004 0.000 1.096 505 N CA -0.469 52.585 53.050 0.006 0.000 0.877 505 N CB 1.087 39.581 38.487 0.012 0.000 1.138 505 N HN 0.686 nan 8.380 nan 0.000 0.509 506 Q N 0.921 120.724 119.800 0.004 0.000 2.488 506 Q HA -0.095 4.245 4.340 -0.000 0.000 0.211 506 Q C 0.232 176.240 176.000 0.014 0.000 0.967 506 Q CA 0.904 56.712 55.803 0.008 0.000 0.926 506 Q CB 0.114 28.854 28.738 0.003 0.000 0.992 506 Q HN 0.444 nan 8.270 nan 0.000 0.506 507 Q N 0.566 120.374 119.800 0.014 0.000 2.211 507 Q HA 0.355 4.695 4.340 -0.000 0.000 0.301 507 Q C -0.425 175.583 176.000 0.014 0.000 0.884 507 Q CA -0.027 55.785 55.803 0.015 0.000 1.115 507 Q CB 1.188 29.934 28.738 0.015 0.000 1.217 507 Q HN 0.468 nan 8.270 nan 0.000 0.451 508 G N -1.461 107.347 108.800 0.014 0.000 3.247 508 G HA2 0.142 4.102 3.960 -0.000 0.000 0.199 508 G HA3 0.142 4.102 3.960 -0.000 0.000 0.199 508 G C -0.045 174.862 174.900 0.012 0.000 1.172 508 G CA -0.281 44.827 45.100 0.013 0.000 0.844 508 G HN 0.098 nan 8.290 nan 0.000 0.619 509 D N -0.177 120.229 120.400 0.010 0.000 2.202 509 D HA 0.053 4.693 4.640 -0.000 0.000 0.214 509 D C 1.022 177.322 176.300 0.001 0.000 0.967 509 D CA 0.980 54.985 54.000 0.009 0.000 0.871 509 D CB 0.144 40.952 40.800 0.014 0.000 1.020 509 D HN 0.140 nan 8.370 nan 0.000 0.474 510 M N 1.282 120.872 119.600 -0.017 0.000 2.901 510 M HA 0.230 4.710 4.480 -0.000 0.000 0.294 510 M C -2.131 174.157 176.300 -0.021 0.000 1.255 510 M CA -1.589 53.691 55.300 -0.033 0.000 1.274 510 M CB 1.874 34.416 32.600 -0.096 0.000 1.173 510 M HN -0.256 nan 8.290 nan 0.000 0.525 511 P HA -0.065 nan 4.420 nan 0.000 0.228 511 P C -0.003 177.319 177.300 0.037 0.000 1.151 511 P CA 1.173 64.284 63.100 0.018 0.000 0.770 511 P CB 0.064 31.783 31.700 0.031 0.000 0.786 512 N N -1.420 117.310 118.700 0.051 0.000 2.322 512 N HA 0.063 4.803 4.740 -0.000 0.000 0.181 512 N C 0.183 175.735 175.510 0.070 0.000 1.088 512 N CA -0.129 52.986 53.050 0.109 0.000 0.885 512 N CB -0.413 38.151 38.487 0.127 0.000 1.013 512 N HN 0.055 nan 8.380 nan 0.000 0.472 513 L N 1.896 123.118 121.223 -0.002 0.000 2.369 513 L HA 0.342 4.682 4.340 -0.000 0.000 0.279 513 L C -0.479 176.389 176.870 -0.003 0.000 1.108 513 L CA -0.450 54.368 54.840 -0.036 0.000 0.852 513 L CB 0.559 42.499 42.059 -0.198 0.000 1.169 513 L HN -0.074 nan 8.230 nan 0.000 0.452 514 V N 7.201 127.134 119.914 0.031 0.000 2.495 514 V HA 0.484 4.604 4.120 -0.000 0.000 0.298 514 V C -0.609 175.469 176.094 -0.027 0.000 1.031 514 V CA -0.823 61.471 62.300 -0.011 0.000 0.871 514 V CB 1.866 33.665 31.823 -0.041 0.000 0.988 514 V HN 0.810 nan 8.190 nan 0.000 0.432 515 L N 6.760 127.911 121.223 -0.119 0.000 2.334 515 L HA 0.694 5.034 4.340 -0.000 0.000 0.277 515 L C -0.879 175.789 176.870 -0.337 0.000 1.075 515 L CA -0.291 54.335 54.840 -0.356 0.000 0.804 515 L CB 1.775 43.620 42.059 -0.358 0.000 1.174 515 L HN 0.554 nan 8.230 nan 0.000 0.438 516 V N 5.696 125.370 119.914 -0.401 0.000 2.326 516 V HA 0.438 4.558 4.120 -0.000 0.000 0.281 516 V C -0.068 175.841 176.094 -0.309 0.000 1.015 516 V CA -0.517 61.577 62.300 -0.343 0.000 0.823 516 V CB 1.109 32.746 31.823 -0.311 0.000 1.009 516 V HN 0.740 nan 8.190 nan 0.000 0.436 517 R N 4.214 124.549 120.500 -0.275 0.000 2.294 517 R HA 0.543 4.883 4.340 -0.000 0.000 0.319 517 R C -0.982 175.201 176.300 -0.195 0.000 0.984 517 R CA -0.843 55.130 56.100 -0.212 0.000 0.861 517 R CB 1.115 31.311 30.300 -0.174 0.000 1.104 517 R HN 0.544 nan 8.270 nan 0.000 0.451 518 I N 6.188 126.663 120.570 -0.158 0.000 2.278 518 I HA 0.005 4.175 4.170 -0.000 0.000 0.296 518 I C 0.824 176.883 176.117 -0.096 0.000 1.121 518 I CA 0.012 61.231 61.300 -0.135 0.000 1.267 518 I CB 1.093 39.030 38.000 -0.106 0.000 1.447 518 I HN 0.732 nan 8.210 nan 0.000 0.509 519 L N 5.526 126.691 121.223 -0.096 0.000 2.275 519 L HA 0.063 4.403 4.340 -0.000 0.000 0.215 519 L C 0.904 177.748 176.870 -0.043 0.000 1.119 519 L CA 1.101 55.900 54.840 -0.069 0.000 0.790 519 L CB -0.627 41.389 42.059 -0.072 0.000 0.919 519 L HN 0.595 nan 8.230 nan 0.000 0.443 520 K N -1.679 118.699 120.400 -0.038 0.000 2.610 520 K HA 0.268 4.588 4.320 -0.000 0.000 0.267 520 K C -1.883 174.717 176.600 0.001 0.000 0.943 520 K CA -0.601 55.678 56.287 -0.013 0.000 0.862 520 K CB 1.040 33.535 32.500 -0.008 0.000 1.376 520 K HN -0.218 nan 8.250 nan 0.000 0.412 521 C N 5.817 125.132 119.300 0.025 0.000 3.384 521 C HA 0.371 4.831 4.460 -0.000 0.000 0.294 521 C C 1.417 176.461 174.990 0.091 0.000 1.062 521 C CA -0.556 58.497 59.018 0.058 0.000 1.325 521 C CB -0.176 27.599 27.740 0.058 0.000 1.793 521 C HN 1.176 nan 8.230 nan 0.000 0.563 522 R N 1.152 121.704 120.500 0.088 0.000 2.273 522 R HA -0.249 4.091 4.340 -0.000 0.000 0.229 522 R C 1.727 178.097 176.300 0.117 0.000 1.104 522 R CA 2.885 59.037 56.100 0.086 0.000 0.870 522 R CB -0.694 29.661 30.300 0.091 0.000 0.894 522 R HN 0.770 nan 8.270 nan 0.000 0.421 523 F N 0.396 120.355 119.950 0.016 0.000 2.064 523 F HA -0.391 4.136 4.527 -0.000 0.000 0.293 523 F C 2.620 178.430 175.800 0.017 0.000 1.086 523 F CA 2.818 60.829 58.000 0.018 0.000 1.242 523 F CB -0.573 38.441 39.000 0.024 0.000 0.970 523 F HN 0.431 nan 8.300 nan 0.000 0.494 524 T N -3.938 110.797 114.554 0.302 0.000 3.015 524 T HA 0.378 4.728 4.350 -0.000 0.000 0.250 524 T C 1.804 176.553 174.700 0.083 0.000 1.057 524 T CA 0.812 63.026 62.100 0.190 0.000 1.066 524 T CB 0.216 69.209 68.868 0.209 0.000 0.959 524 T HN 0.815 nan 8.240 nan 0.000 0.488 525 G N 1.492 110.334 108.800 0.070 0.000 2.245 525 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.264 525 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.264 525 G C -0.067 174.852 174.900 0.031 0.000 0.985 525 G CA 0.274 45.395 45.100 0.036 0.000 0.625 525 G HN 0.709 nan 8.290 nan 0.000 0.536 526 D N 2.086 122.512 120.400 0.044 0.000 2.363 526 D HA 0.473 5.113 4.640 -0.000 0.000 0.263 526 D C 1.229 177.538 176.300 0.015 0.000 1.258 526 D CA 1.113 55.131 54.000 0.031 0.000 0.907 526 D CB 0.311 41.136 40.800 0.042 0.000 1.107 526 D HN 0.576 nan 8.370 nan 0.000 0.495 527 T N 0.199 114.754 114.554 0.003 0.000 2.804 527 T HA 0.849 5.199 4.350 -0.000 0.000 0.272 527 T C 0.530 175.218 174.700 -0.021 0.000 0.986 527 T CA -0.143 61.949 62.100 -0.013 0.000 0.999 527 T CB 1.454 70.314 68.868 -0.013 0.000 1.307 527 T HN 0.604 nan 8.240 nan 0.000 0.586 528 G N -0.098 108.682 108.800 -0.035 0.000 2.603 528 G HA2 0.033 3.993 3.960 -0.000 0.000 0.686 528 G HA3 0.033 3.993 3.960 -0.000 0.000 0.686 528 G C -0.608 174.255 174.900 -0.062 0.000 1.286 528 G CA -0.666 44.412 45.100 -0.038 0.000 0.871 528 G HN 1.059 nan 8.290 nan 0.000 0.568 529 I N 1.551 122.082 120.570 -0.065 0.000 2.664 529 I HA 0.253 4.423 4.170 -0.000 0.000 0.284 529 I C 1.843 177.903 176.117 -0.095 0.000 1.154 529 I CA 0.691 61.926 61.300 -0.109 0.000 1.402 529 I CB 0.717 38.657 38.000 -0.099 0.000 1.395 529 I HN 0.887 nan 8.210 nan 0.000 0.545 530 A N 5.262 128.004 122.820 -0.131 0.000 1.930 530 A HA 0.427 4.747 4.320 -0.000 0.000 0.215 530 A C 1.212 178.759 177.584 -0.061 0.000 1.176 530 A CA 1.259 53.242 52.037 -0.090 0.000 0.632 530 A CB -0.198 18.733 19.000 -0.115 0.000 0.819 530 A HN 0.905 nan 8.150 nan 0.000 0.445 531 G N -3.156 105.559 108.800 -0.140 0.000 2.360 531 G HA2 0.439 4.399 3.960 -0.000 0.000 0.276 531 G HA3 0.439 4.399 3.960 -0.000 0.000 0.276 531 G C -1.508 173.254 174.900 -0.229 0.000 1.256 531 G CA -0.516 44.565 45.100 -0.030 0.000 0.890 531 G HN 0.188 nan 8.290 nan 0.000 0.486 532 Y N -0.890 119.438 120.300 0.047 0.000 2.634 532 Y HA 0.887 5.437 4.550 -0.000 0.000 0.340 532 Y C 0.501 176.427 175.900 0.043 0.000 1.058 532 Y CA -0.860 57.263 58.100 0.038 0.000 1.081 532 Y CB 2.426 40.930 38.460 0.073 0.000 1.295 532 Y HN 0.589 nan 8.280 nan 0.000 0.487 533 M N 0.633 120.349 119.600 0.194 0.000 2.578 533 M HA 0.380 4.860 4.480 -0.000 0.000 0.276 533 M C -1.692 174.686 176.300 0.131 0.000 1.245 533 M CA -0.695 54.696 55.300 0.151 0.000 0.871 533 M CB 3.342 36.027 32.600 0.141 0.000 1.722 533 M HN 0.584 nan 8.290 nan 0.000 0.473 534 E N 0.834 121.115 120.200 0.135 0.000 2.222 534 E HA 0.336 4.686 4.350 -0.000 0.000 0.267 534 E C -1.925 174.793 176.600 0.196 0.000 0.884 534 E CA -0.720 55.757 56.400 0.128 0.000 0.764 534 E CB 2.938 32.685 29.700 0.079 0.000 1.169 534 E HN 0.447 nan 8.360 nan 0.000 0.413 535 Y N 2.558 122.885 120.300 0.045 0.000 2.336 535 Y HA 0.122 4.672 4.550 -0.000 0.000 0.335 535 Y C -0.180 175.754 175.900 0.057 0.000 1.046 535 Y CA -0.466 57.668 58.100 0.057 0.000 1.198 535 Y CB 0.580 39.063 38.460 0.038 0.000 1.182 535 Y HN 0.464 nan 8.280 nan 0.000 0.502 536 N N 5.551 124.012 118.700 -0.399 0.000 2.546 536 N HA 0.143 4.883 4.740 -0.000 0.000 0.238 536 N C 0.353 175.553 175.510 -0.517 0.000 0.984 536 N CA -0.352 52.510 53.050 -0.312 0.000 0.935 536 N CB 0.539 38.942 38.487 -0.140 0.000 1.122 536 N HN 0.715 nan 8.380 nan 0.000 0.510 537 K N 1.176 121.342 120.400 -0.390 0.000 2.362 537 K HA -0.146 4.174 4.320 -0.000 0.000 0.202 537 K C 1.047 177.559 176.600 -0.147 0.000 1.045 537 K CA 0.905 57.033 56.287 -0.264 0.000 0.936 537 K CB 0.246 32.702 32.500 -0.073 0.000 0.747 537 K HN 0.614 nan 8.250 nan 0.000 0.467 538 E N -0.171 119.953 120.200 -0.126 0.000 2.014 538 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 538 E C 2.261 178.832 176.600 -0.049 0.000 0.980 538 E CA 1.835 58.195 56.400 -0.067 0.000 0.807 538 E CB -0.295 29.368 29.700 -0.061 0.000 0.770 538 E HN 0.409 nan 8.360 nan 0.000 0.451 539 T N -2.476 112.045 114.554 -0.055 0.000 2.904 539 T HA 0.071 4.421 4.350 -0.000 0.000 0.267 539 T C 1.574 176.374 174.700 0.168 0.000 1.059 539 T CA 1.328 63.447 62.100 0.032 0.000 1.137 539 T CB -0.040 68.808 68.868 -0.035 0.000 0.879 539 T HN 0.334 nan 8.240 nan 0.000 0.467 540 G N 0.006 108.807 108.800 0.001 0.000 2.141 540 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.242 540 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.242 540 G C -0.164 174.810 174.900 0.124 0.000 0.982 540 G CA -0.123 44.983 45.100 0.010 0.000 0.662 540 G HN 0.535 nan 8.290 nan 0.000 0.527 541 W N -1.181 120.050 121.300 -0.115 0.000 2.367 541 W HA 0.781 5.441 4.660 0.000 0.000 0.369 541 W C 0.197 176.776 176.519 0.100 0.000 1.276 541 W CA -0.982 56.367 57.345 0.007 0.000 1.415 541 W CB 0.660 30.094 29.460 -0.044 0.000 1.306 541 W HN 0.012 nan 8.180 nan 0.000 0.669 542 L N 2.350 123.804 121.223 0.386 0.000 2.435 542 L HA 0.267 4.607 4.340 -0.000 0.000 0.253 542 L C -0.228 176.821 176.870 0.298 0.000 1.087 542 L CA -0.550 54.486 54.840 0.326 0.000 0.950 542 L CB -0.104 42.103 42.059 0.246 0.000 1.304 542 L HN 0.290 nan 8.230 nan 0.000 0.453 543 E N 4.257 124.603 120.200 0.243 0.000 2.398 543 E HA 0.140 4.490 4.350 -0.000 0.000 0.263 543 E C -2.099 174.586 176.600 0.142 0.000 1.046 543 E CA -1.508 54.993 56.400 0.169 0.000 0.908 543 E CB 0.215 29.967 29.700 0.086 0.000 0.963 543 E HN 0.312 nan 8.360 nan 0.000 0.431 544 P HA -0.058 nan 4.420 nan 0.000 0.268 544 P C -0.774 176.585 177.300 0.098 0.000 1.205 544 P CA 0.151 63.317 63.100 0.110 0.000 0.771 544 P CB 1.166 32.918 31.700 0.086 0.000 0.858 545 S N 1.332 117.103 115.700 0.119 0.000 2.595 545 S HA 0.604 5.074 4.470 -0.000 0.000 0.281 545 S C -0.901 173.773 174.600 0.124 0.000 1.117 545 S CA -0.581 57.686 58.200 0.112 0.000 0.873 545 S CB 1.043 64.314 63.200 0.119 0.000 1.108 545 S HN 0.478 nan 8.310 nan 0.000 0.477 546 S N 2.575 118.334 115.700 0.098 0.000 2.498 546 S HA 0.793 5.263 4.470 -0.000 0.000 0.317 546 S C -1.029 173.630 174.600 0.098 0.000 1.090 546 S CA -0.509 57.740 58.200 0.082 0.000 1.089 546 S CB 0.960 64.189 63.200 0.048 0.000 0.997 546 S HN 0.818 nan 8.310 nan 0.000 0.470 547 Y N 1.494 121.695 120.300 -0.166 0.000 2.741 547 Y HA 0.605 5.155 4.550 -0.000 0.000 0.339 547 Y C -1.757 173.895 175.900 -0.413 0.000 1.226 547 Y CA -0.190 57.711 58.100 -0.333 0.000 1.072 547 Y CB 1.362 39.509 38.460 -0.521 0.000 1.331 547 Y HN 1.197 nan 8.280 nan 0.000 0.453 548 S N 1.621 116.525 115.700 -1.327 0.000 2.428 548 S HA 0.580 5.050 4.470 -0.000 0.000 0.269 548 S C -0.690 173.343 174.600 -0.945 0.000 1.026 548 S CA -0.378 57.336 58.200 -0.810 0.000 1.019 548 S CB 0.259 63.234 63.200 -0.375 0.000 1.191 548 S HN 1.309 nan 8.310 nan 0.000 0.429 549 G N 0.000 108.466 108.800 -0.557 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 44.986 45.100 -0.190 0.000 0.502 549 G HN 0.000 nan 8.290 nan 0.000 0.925