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 1e0j_1_E 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 0.000 177.299 177.300 -0.002 0.000 1.155 262 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 262 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 263 D N 1.327 121.725 120.400 -0.002 0.000 2.471 263 D HA 0.571 5.211 4.640 0.000 0.000 0.245 263 D C 0.584 176.882 176.300 -0.003 0.000 1.116 263 D CA -0.267 53.732 54.000 -0.002 0.000 0.853 263 D CB 1.814 42.613 40.800 -0.002 0.000 1.123 263 D HN 0.457 nan 8.370 nan 0.000 0.540 264 G N 0.685 109.483 108.800 -0.004 0.000 5.129 264 G HA2 0.238 4.198 3.960 0.000 0.000 0.253 264 G HA3 0.238 4.198 3.960 0.000 0.000 0.253 264 G C -0.418 174.479 174.900 -0.006 0.000 0.912 264 G CA -0.148 44.949 45.100 -0.004 0.000 0.729 264 G HN 0.323 nan 8.290 nan 0.000 0.373 265 V N 1.513 121.424 119.914 -0.006 0.000 2.370 265 V HA 0.490 4.610 4.120 0.000 0.000 0.279 265 V C -0.079 176.010 176.094 -0.008 0.000 1.029 265 V CA -0.580 61.715 62.300 -0.007 0.000 0.870 265 V CB 1.591 33.410 31.823 -0.006 0.000 0.984 265 V HN 0.047 nan 8.190 nan 0.000 0.451 266 V N 4.381 124.289 119.914 -0.010 0.000 2.513 266 V HA 0.500 4.620 4.120 0.000 0.000 0.299 266 V C 0.339 176.426 176.094 -0.011 0.000 1.035 266 V CA -0.458 61.836 62.300 -0.011 0.000 0.889 266 V CB 2.173 33.988 31.823 -0.013 0.000 0.988 266 V HN 0.948 nan 8.190 nan 0.000 0.440 267 S N 3.862 119.556 115.700 -0.010 0.000 2.475 267 S HA 0.534 5.004 4.470 0.000 0.000 0.281 267 S C 1.309 175.903 174.600 -0.010 0.000 1.198 267 S CA 0.038 58.232 58.200 -0.009 0.000 1.063 267 S CB 1.607 64.803 63.200 -0.007 0.000 0.972 267 S HN 1.196 nan 8.310 nan 0.000 0.486 268 A N 4.405 127.218 122.820 -0.012 0.000 1.985 268 A HA -0.151 4.169 4.320 0.000 0.000 0.223 268 A C 2.054 179.632 177.584 -0.009 0.000 1.189 268 A CA 1.966 53.996 52.037 -0.012 0.000 0.658 268 A CB -1.122 17.871 19.000 -0.012 0.000 0.820 268 A HN 0.937 nan 8.150 nan 0.000 0.464 269 L N 0.223 121.442 121.223 -0.007 0.000 2.131 269 L HA -0.177 4.163 4.340 0.000 0.000 0.210 269 L C 2.677 179.544 176.870 -0.004 0.000 1.092 269 L CA 1.601 56.439 54.840 -0.005 0.000 0.759 269 L CB -0.308 41.749 42.059 -0.004 0.000 0.903 269 L HN 0.644 nan 8.230 nan 0.000 0.435 270 S N -1.173 114.524 115.700 -0.005 0.000 2.607 270 S HA 0.035 4.505 4.470 0.000 0.000 0.224 270 S C 1.431 176.028 174.600 -0.005 0.000 0.969 270 S CA 0.213 58.410 58.200 -0.005 0.000 0.927 270 S CB -0.190 63.007 63.200 -0.005 0.000 0.772 270 S HN 0.408 nan 8.310 nan 0.000 0.533 271 L N 0.345 121.564 121.223 -0.007 0.000 2.616 271 L HA 0.338 4.678 4.340 0.000 0.000 0.229 271 L C 2.437 179.306 176.870 -0.002 0.000 1.110 271 L CA -0.191 54.645 54.840 -0.008 0.000 0.884 271 L CB -0.285 41.764 42.059 -0.017 0.000 1.115 271 L HN 0.271 nan 8.230 nan 0.000 0.481 272 R N 1.245 121.745 120.500 0.001 0.000 2.227 272 R HA -0.285 4.055 4.340 0.000 0.000 0.246 272 R C 1.949 178.256 176.300 0.012 0.000 1.119 272 R CA 2.501 58.605 56.100 0.006 0.000 0.930 272 R CB -0.100 30.203 30.300 0.005 0.000 0.912 272 R HN 0.258 nan 8.270 nan 0.000 0.435 273 E N 0.081 120.288 120.200 0.011 0.000 2.072 273 E HA -0.158 4.192 4.350 0.000 0.000 0.191 273 E C 2.149 178.763 176.600 0.022 0.000 0.985 273 E CA 0.901 57.310 56.400 0.015 0.000 0.801 273 E CB -0.344 29.362 29.700 0.011 0.000 0.750 273 E HN 0.404 nan 8.360 nan 0.000 0.452 274 R N 0.372 120.881 120.500 0.016 0.000 2.117 274 R HA -0.108 4.232 4.340 0.000 0.000 0.243 274 R C 2.443 178.766 176.300 0.039 0.000 1.143 274 R CA 1.035 57.147 56.100 0.019 0.000 0.968 274 R CB -0.395 29.905 30.300 -0.000 0.000 0.863 274 R HN 0.268 nan 8.270 nan 0.000 0.444 275 I N -0.347 120.243 120.570 0.033 0.000 2.277 275 I HA -0.215 3.955 4.170 0.000 0.000 0.243 275 I C 2.758 178.934 176.117 0.099 0.000 1.094 275 I CA 0.791 62.126 61.300 0.059 0.000 1.393 275 I CB -0.405 37.613 38.000 0.030 0.000 1.078 275 I HN 0.125 nan 8.210 nan 0.000 0.417 276 R N 1.311 121.846 120.500 0.058 0.000 2.096 276 R HA -0.234 4.106 4.340 0.000 0.000 0.240 276 R C 2.289 178.619 176.300 0.050 0.000 1.139 276 R CA 1.729 57.857 56.100 0.046 0.000 0.952 276 R CB -0.253 30.063 30.300 0.027 0.000 0.854 276 R HN 0.235 nan 8.270 nan 0.000 0.436 277 E N -0.157 120.077 120.200 0.056 0.000 2.118 277 E HA -0.242 4.108 4.350 0.000 0.000 0.195 277 E C 1.725 178.366 176.600 0.068 0.000 0.992 277 E CA 1.665 58.095 56.400 0.050 0.000 0.804 277 E CB -0.211 29.517 29.700 0.048 0.000 0.741 277 E HN 0.530 nan 8.360 nan 0.000 0.458 278 H N 0.278 119.349 119.070 0.001 0.000 2.276 278 H HA 0.008 4.564 4.556 0.000 0.000 0.301 278 H C 2.338 177.669 175.328 0.006 0.000 1.073 278 H CA 1.798 57.848 56.048 0.003 0.000 1.311 278 H CB -0.444 29.321 29.762 0.005 0.000 1.379 278 H HN 0.032 nan 8.280 nan 0.000 0.494 279 L N 0.587 121.805 121.223 -0.009 0.000 2.089 279 L HA -0.166 4.174 4.340 0.000 0.000 0.213 279 L C 0.885 177.699 176.870 -0.093 0.000 1.079 279 L CA 1.175 55.974 54.840 -0.067 0.000 0.758 279 L CB -0.644 41.427 42.059 0.020 0.000 0.891 279 L HN 0.303 nan 8.230 nan 0.000 0.433 280 S N -0.954 114.712 115.700 -0.058 0.000 2.513 280 S HA 0.285 4.755 4.470 0.000 0.000 0.276 280 S C 0.565 175.122 174.600 -0.072 0.000 1.254 280 S CA -0.546 57.624 58.200 -0.051 0.000 1.053 280 S CB 1.513 64.698 63.200 -0.024 0.000 0.958 280 S HN 0.226 nan 8.310 nan 0.000 0.491 281 S N 0.609 116.267 115.700 -0.070 0.000 3.608 281 S HA -0.169 4.301 4.470 0.000 0.000 0.382 281 S C -0.146 174.392 174.600 -0.103 0.000 0.945 281 S CA 1.204 59.361 58.200 -0.072 0.000 1.256 281 S CB -1.474 61.696 63.200 -0.051 0.000 0.913 281 S HN 1.034 nan 8.310 nan 0.000 0.518 282 E N 0.812 120.926 120.200 -0.143 0.000 2.402 282 E HA 0.473 4.823 4.350 0.000 0.000 0.244 282 E C -0.691 175.833 176.600 -0.127 0.000 0.945 282 E CA -0.541 55.737 56.400 -0.204 0.000 0.774 282 E CB 0.754 30.167 29.700 -0.478 0.000 1.296 282 E HN 0.417 nan 8.360 nan 0.000 0.414 283 E N 2.282 122.423 120.200 -0.098 0.000 2.259 283 E HA 0.165 4.515 4.350 0.000 0.000 0.281 283 E C -0.030 176.515 176.600 -0.092 0.000 1.037 283 E CA -0.022 56.324 56.400 -0.091 0.000 0.854 283 E CB 1.312 30.944 29.700 -0.112 0.000 1.051 283 E HN 0.580 nan 8.360 nan 0.000 0.409 284 S N 2.896 118.561 115.700 -0.058 0.000 2.539 284 S HA 0.119 4.589 4.470 0.000 0.000 0.226 284 S C 0.124 174.594 174.600 -0.216 0.000 1.054 284 S CA -0.174 57.995 58.200 -0.052 0.000 0.910 284 S CB 0.751 64.139 63.200 0.312 0.000 0.818 284 S HN 0.228 nan 8.310 nan 0.000 0.490 285 V N 1.575 121.415 119.914 -0.122 0.000 2.409 285 V HA 0.809 4.929 4.120 0.000 0.000 0.291 285 V C 0.162 176.164 176.094 -0.153 0.000 1.020 285 V CA 0.054 62.284 62.300 -0.117 0.000 0.848 285 V CB 0.880 32.681 31.823 -0.037 0.000 0.990 285 V HN 0.460 nan 8.190 nan 0.000 0.430 286 G N 3.508 112.188 108.800 -0.199 0.000 2.733 286 G HA2 0.548 4.508 3.960 0.000 0.000 0.297 286 G HA3 0.548 4.508 3.960 0.000 0.000 0.297 286 G C -1.346 173.354 174.900 -0.333 0.000 1.452 286 G CA -0.909 44.047 45.100 -0.240 0.000 0.940 286 G HN 0.690 nan 8.290 nan 0.000 0.547 287 L N 0.286 121.289 121.223 -0.367 0.000 3.177 287 L HA -0.168 4.172 4.340 0.000 0.000 0.640 287 L C 0.083 176.724 176.870 -0.381 0.000 1.018 287 L CA 0.109 54.609 54.840 -0.567 0.000 1.288 287 L CB -1.091 40.321 42.059 -1.078 0.000 1.594 287 L HN 0.595 nan 8.230 nan 0.000 0.796 288 L N 3.677 124.848 121.223 -0.086 0.000 2.349 288 L HA 0.442 4.782 4.340 0.000 0.000 0.275 288 L C 0.730 177.734 176.870 0.222 0.000 1.115 288 L CA -0.406 54.470 54.840 0.059 0.000 0.820 288 L CB 0.334 42.458 42.059 0.110 0.000 1.135 288 L HN 0.165 nan 8.230 nan 0.000 0.445 289 F N 0.594 120.733 119.950 0.315 0.000 2.490 289 F HA 0.181 4.708 4.527 0.000 0.000 0.336 289 F C 1.035 176.898 175.800 0.106 0.000 1.178 289 F CA 0.338 58.482 58.000 0.240 0.000 1.301 289 F CB 0.649 39.788 39.000 0.232 0.000 1.175 289 F HN 0.387 nan 8.300 nan 0.000 0.593 290 S N -0.069 115.709 115.700 0.131 0.000 2.482 290 S HA 0.615 5.085 4.470 0.000 0.000 0.303 290 S C 0.507 175.159 174.600 0.087 0.000 1.091 290 S CA 0.164 58.419 58.200 0.092 0.000 1.057 290 S CB 1.256 64.477 63.200 0.035 0.000 1.031 290 S HN 0.986 nan 8.310 nan 0.000 0.485 291 G N 1.609 110.504 108.800 0.158 0.000 2.705 291 G HA2 -0.101 3.859 3.960 0.000 0.000 0.193 291 G HA3 -0.101 3.859 3.960 0.000 0.000 0.193 291 G C -0.022 174.988 174.900 0.184 0.000 1.015 291 G CA 0.092 45.303 45.100 0.184 0.000 0.743 291 G HN 1.382 nan 8.290 nan 0.000 0.476 292 C N 2.383 121.792 119.300 0.181 0.000 3.097 292 C HA 0.604 5.064 4.460 0.000 0.000 0.422 292 C C 0.455 175.529 174.990 0.139 0.000 0.999 292 C CA 0.531 59.636 59.018 0.146 0.000 1.235 292 C CB 0.079 27.895 27.740 0.127 0.000 1.615 292 C HN 1.282 nan 8.230 nan 0.000 0.553 293 T N 2.566 117.192 114.554 0.119 0.000 2.930 293 T HA 0.562 4.912 4.350 0.000 0.000 0.306 293 T C 1.269 176.025 174.700 0.093 0.000 1.045 293 T CA 0.829 62.996 62.100 0.113 0.000 1.134 293 T CB 1.428 70.351 68.868 0.091 0.000 0.961 293 T HN 2.520 nan 8.240 nan 0.000 0.545 294 G N 1.807 110.661 108.800 0.090 0.000 2.796 294 G HA2 -0.217 3.743 3.960 0.000 0.000 0.198 294 G HA3 -0.217 3.743 3.960 0.000 0.000 0.198 294 G C 0.662 175.590 174.900 0.046 0.000 1.062 294 G CA 0.063 45.197 45.100 0.057 0.000 0.752 294 G HN 0.644 nan 8.290 nan 0.000 0.487 295 I N 2.309 122.908 120.570 0.049 0.000 2.286 295 I HA 0.018 4.188 4.170 0.000 0.000 0.248 295 I C 2.219 178.398 176.117 0.103 0.000 1.115 295 I CA 2.113 63.407 61.300 -0.010 0.000 1.392 295 I CB -0.571 37.375 38.000 -0.089 0.000 1.065 295 I HN 0.436 nan 8.210 nan 0.000 0.418 296 N N 0.057 118.874 118.700 0.195 0.000 2.216 296 N HA -0.154 4.586 4.740 0.000 0.000 0.183 296 N C 1.288 176.884 175.510 0.144 0.000 1.017 296 N CA 0.939 54.125 53.050 0.226 0.000 0.861 296 N CB -0.036 38.584 38.487 0.221 0.000 0.986 296 N HN 0.283 nan 8.380 nan 0.000 0.428 297 D N 0.815 121.279 120.400 0.106 0.000 2.144 297 D HA -0.092 4.548 4.640 0.000 0.000 0.199 297 D C 1.489 177.836 176.300 0.078 0.000 0.984 297 D CA 1.151 55.200 54.000 0.082 0.000 0.834 297 D CB 0.039 40.876 40.800 0.063 0.000 0.955 297 D HN 0.252 nan 8.370 nan 0.000 0.465 298 K N -0.530 119.912 120.400 0.070 0.000 2.262 298 K HA 0.027 4.347 4.320 0.000 0.000 0.200 298 K C 1.811 178.468 176.600 0.095 0.000 1.049 298 K CA 1.155 57.480 56.287 0.062 0.000 0.979 298 K CB 0.369 32.885 32.500 0.025 0.000 0.773 298 K HN 0.216 nan 8.250 nan 0.000 0.474 299 T N -2.253 112.376 114.554 0.125 0.000 2.971 299 T HA 0.186 4.536 4.350 0.000 0.000 0.252 299 T C 0.936 175.743 174.700 0.180 0.000 1.022 299 T CA -0.278 61.923 62.100 0.170 0.000 0.980 299 T CB 0.111 69.100 68.868 0.202 0.000 1.044 299 T HN 0.137 nan 8.240 nan 0.000 0.501 300 L N 0.782 122.104 121.223 0.165 0.000 4.291 300 L HA -0.121 4.219 4.340 0.000 0.000 0.413 300 L C 1.000 177.901 176.870 0.052 0.000 1.162 300 L CA 0.358 55.265 54.840 0.110 0.000 0.961 300 L CB -1.975 40.157 42.059 0.121 0.000 2.095 300 L HN 1.028 nan 8.230 nan 0.000 0.838 301 G N -1.317 107.579 108.800 0.161 0.000 2.660 301 G HA2 0.186 4.146 3.960 0.000 0.000 0.215 301 G HA3 0.186 4.146 3.960 0.000 0.000 0.215 301 G C -0.267 174.607 174.900 -0.043 0.000 1.345 301 G CA -0.331 44.786 45.100 0.028 0.000 0.877 301 G HN 1.357 nan 8.290 nan 0.000 0.549 302 A N 0.050 122.668 122.820 -0.336 0.000 2.258 302 A HA 0.818 5.138 4.320 0.000 0.000 0.316 302 A C 0.367 177.747 177.584 -0.340 0.000 1.279 302 A CA -0.096 51.767 52.037 -0.290 0.000 0.876 302 A CB 0.931 19.684 19.000 -0.412 0.000 1.170 302 A HN 0.848 nan 8.150 nan 0.000 0.520 303 R N 1.261 121.588 120.500 -0.289 0.000 2.490 303 R HA 0.481 4.821 4.340 0.000 0.000 0.278 303 R C 1.045 177.202 176.300 -0.238 0.000 1.069 303 R CA 0.831 56.750 56.100 -0.301 0.000 1.080 303 R CB 0.991 31.075 30.300 -0.359 0.000 1.030 303 R HN 0.858 nan 8.270 nan 0.000 0.491 304 G N 0.066 108.731 108.800 -0.224 0.000 2.554 304 G HA2 0.354 4.314 3.960 0.000 0.000 0.238 304 G HA3 0.354 4.314 3.960 0.000 0.000 0.238 304 G C 0.754 175.561 174.900 -0.155 0.000 1.259 304 G CA 0.041 45.024 45.100 -0.194 0.000 0.843 304 G HN 0.753 nan 8.290 nan 0.000 0.582 305 G N -0.023 108.682 108.800 -0.157 0.000 2.179 305 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 305 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 305 G C 0.322 175.163 174.900 -0.099 0.000 0.977 305 G CA 0.781 45.804 45.100 -0.127 0.000 0.641 305 G HN 0.793 nan 8.290 nan 0.000 0.533 306 E N -0.709 119.430 120.200 -0.102 0.000 2.222 306 E HA 0.578 4.928 4.350 0.000 0.000 0.272 306 E C -0.431 176.145 176.600 -0.039 0.000 0.982 306 E CA -0.755 55.611 56.400 -0.056 0.000 0.842 306 E CB 2.107 31.773 29.700 -0.056 0.000 1.144 306 E HN 0.057 nan 8.360 nan 0.000 0.397 307 V N 4.735 124.650 119.914 0.001 0.000 2.313 307 V HA 0.204 4.324 4.120 0.000 0.000 0.278 307 V C -0.360 175.772 176.094 0.063 0.000 1.017 307 V CA -0.636 61.678 62.300 0.025 0.000 0.823 307 V CB 0.691 32.530 31.823 0.027 0.000 1.010 307 V HN 0.515 nan 8.190 nan 0.000 0.443 308 I N 5.663 126.292 120.570 0.099 0.000 2.371 308 I HA 0.382 4.552 4.170 0.000 0.000 0.290 308 I C 0.039 176.230 176.117 0.123 0.000 1.028 308 I CA -0.363 61.028 61.300 0.151 0.000 1.345 308 I CB 1.214 39.380 38.000 0.276 0.000 1.407 308 I HN 0.539 nan 8.210 nan 0.000 0.501 309 M N 7.535 127.184 119.600 0.082 0.000 2.149 309 M HA 0.438 4.918 4.480 0.000 0.000 0.342 309 M C -0.965 175.341 176.300 0.011 0.000 1.068 309 M CA -0.424 54.903 55.300 0.046 0.000 0.991 309 M CB 1.284 33.896 32.600 0.021 0.000 1.596 309 M HN 0.281 nan 8.290 nan 0.000 0.439 310 V N 3.834 123.754 119.914 0.010 0.000 2.495 310 V HA 0.843 4.963 4.120 0.000 0.000 0.298 310 V C -0.126 175.903 176.094 -0.107 0.000 1.031 310 V CA -0.414 61.855 62.300 -0.052 0.000 0.871 310 V CB 1.876 33.726 31.823 0.044 0.000 0.988 310 V HN 0.887 nan 8.190 nan 0.000 0.432 311 T N 2.396 116.844 114.554 -0.176 0.000 2.762 311 T HA 0.827 5.177 4.350 0.000 0.000 0.301 311 T C -0.931 173.621 174.700 -0.247 0.000 1.299 311 T CA 0.378 62.353 62.100 -0.208 0.000 1.005 311 T CB 1.918 70.679 68.868 -0.180 0.000 1.377 311 T HN 1.381 nan 8.240 nan 0.000 0.504 312 S N -0.353 115.186 115.700 -0.269 0.000 2.653 312 S HA 0.587 5.057 4.470 0.000 0.000 0.264 312 S C 0.281 174.720 174.600 -0.269 0.000 1.070 312 S CA -0.364 57.669 58.200 -0.279 0.000 0.885 312 S CB 0.043 63.106 63.200 -0.229 0.000 1.157 312 S HN 1.357 nan 8.310 nan 0.000 0.479 313 G N 0.531 109.196 108.800 -0.224 0.000 2.647 313 G HA2 0.441 4.401 3.960 0.000 0.000 0.271 313 G HA3 0.441 4.401 3.960 0.000 0.000 0.271 313 G C -0.004 174.851 174.900 -0.075 0.000 1.300 313 G CA 0.108 45.152 45.100 -0.094 0.000 0.997 313 G HN 1.153 nan 8.290 nan 0.000 0.533 314 S N -0.999 114.702 115.700 0.000 0.000 2.528 314 S HA 0.444 4.914 4.470 0.000 0.000 0.277 314 S C 1.234 175.828 174.600 -0.010 0.000 1.297 314 S CA 0.832 59.038 58.200 0.012 0.000 1.052 314 S CB 0.213 63.459 63.200 0.076 0.000 0.917 314 S HN 2.052 nan 8.310 nan 0.000 0.492 315 G N 4.612 113.398 108.800 -0.024 0.000 2.305 315 G HA2 -0.258 3.702 3.960 0.000 0.000 0.287 315 G HA3 -0.258 3.702 3.960 0.000 0.000 0.287 315 G C 0.389 175.249 174.900 -0.067 0.000 1.036 315 G CA 0.794 45.873 45.100 -0.035 0.000 0.887 315 G HN 0.704 nan 8.290 nan 0.000 0.505 316 M N -0.990 118.558 119.600 -0.086 0.000 2.414 316 M HA 0.374 4.854 4.480 0.000 0.000 0.251 316 M C 1.925 178.151 176.300 -0.122 0.000 1.116 316 M CA 1.440 56.680 55.300 -0.100 0.000 1.056 316 M CB 0.692 33.237 32.600 -0.092 0.000 1.388 316 M HN 0.947 nan 8.290 nan 0.000 0.487 317 G N -0.309 108.421 108.800 -0.117 0.000 2.559 317 G HA2 -0.144 3.816 3.960 0.000 0.000 0.202 317 G HA3 -0.144 3.816 3.960 0.000 0.000 0.202 317 G C 0.765 175.641 174.900 -0.040 0.000 0.992 317 G CA -0.147 44.895 45.100 -0.096 0.000 0.764 317 G HN 0.273 nan 8.290 nan 0.000 0.525 318 K N 1.150 121.503 120.400 -0.077 0.000 1.988 318 K HA -0.136 4.184 4.320 0.000 0.000 0.221 318 K C 2.593 179.212 176.600 0.030 0.000 1.053 318 K CA 2.070 58.325 56.287 -0.053 0.000 0.959 318 K CB -0.474 31.944 32.500 -0.136 0.000 0.728 318 K HN 0.247 nan 8.250 nan 0.000 0.447 319 S N 0.562 116.261 115.700 -0.003 0.000 2.374 319 S HA -0.177 4.293 4.470 0.000 0.000 0.227 319 S C 2.119 176.727 174.600 0.013 0.000 1.037 319 S CA 1.966 60.178 58.200 0.020 0.000 1.024 319 S CB -0.526 62.686 63.200 0.019 0.000 0.861 319 S HN 0.371 nan 8.310 nan 0.000 0.456 320 T N 1.691 116.247 114.554 0.003 0.000 2.737 320 T HA -0.046 4.304 4.350 0.000 0.000 0.265 320 T C 1.414 176.108 174.700 -0.011 0.000 1.038 320 T CA 1.276 63.367 62.100 -0.016 0.000 1.144 320 T CB -0.485 68.378 68.868 -0.009 0.000 0.866 320 T HN 0.426 nan 8.240 nan 0.000 0.434 321 F N 1.726 121.626 119.950 -0.083 0.000 2.065 321 F HA -0.178 4.349 4.527 0.000 0.000 0.298 321 F C 2.333 178.073 175.800 -0.100 0.000 1.112 321 F CA 1.087 59.038 58.000 -0.081 0.000 1.212 321 F CB -0.775 38.185 39.000 -0.067 0.000 0.975 321 F HN -0.106 nan 8.300 nan 0.000 0.476 322 V N 0.913 120.874 119.914 0.078 0.000 2.287 322 V HA -0.329 3.791 4.120 0.000 0.000 0.248 322 V C 2.648 178.631 176.094 -0.184 0.000 1.053 322 V CA 2.431 64.712 62.300 -0.033 0.000 1.027 322 V CB -0.642 31.239 31.823 0.097 0.000 0.646 322 V HN 0.364 nan 8.190 nan 0.000 0.447 323 R N -0.809 119.607 120.500 -0.140 0.000 2.193 323 R HA -0.203 4.137 4.340 0.000 0.000 0.229 323 R C 2.305 178.424 176.300 -0.301 0.000 1.110 323 R CA 1.667 57.669 56.100 -0.164 0.000 0.988 323 R CB -0.111 30.119 30.300 -0.117 0.000 0.871 323 R HN 0.635 nan 8.270 nan 0.000 0.458 324 Q N -0.247 119.301 119.800 -0.420 0.000 2.049 324 Q HA -0.186 4.154 4.340 0.000 0.000 0.198 324 Q C 1.850 177.495 176.000 -0.591 0.000 0.971 324 Q CA 1.340 56.808 55.803 -0.558 0.000 0.833 324 Q CB 0.157 28.551 28.738 -0.574 0.000 0.896 324 Q HN 0.190 nan 8.270 nan 0.000 0.434 325 Q N 0.152 119.485 119.800 -0.777 0.000 2.152 325 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 325 Q C 1.776 177.083 176.000 -1.156 0.000 0.985 325 Q CA 1.804 56.831 55.803 -1.292 0.000 0.863 325 Q CB -0.530 27.358 28.738 -1.418 0.000 0.904 325 Q HN 0.502 nan 8.270 nan 0.000 0.422 326 A N -0.190 122.328 122.820 -0.502 0.000 1.873 326 A HA -0.149 4.171 4.320 0.000 0.000 0.215 326 A C 2.035 179.683 177.584 0.107 0.000 1.186 326 A CA 1.397 53.396 52.037 -0.064 0.000 0.616 326 A CB -0.808 18.242 19.000 0.082 0.000 0.823 326 A HN 0.387 nan 8.150 nan 0.000 0.442 327 L N -0.685 120.524 121.223 -0.024 0.000 2.046 327 L HA -0.189 4.151 4.340 0.000 0.000 0.208 327 L C 2.545 179.483 176.870 0.114 0.000 1.077 327 L CA 2.606 57.485 54.840 0.066 0.000 0.747 327 L CB -0.491 41.486 42.059 -0.135 0.000 0.896 327 L HN 0.496 nan 8.230 nan 0.000 0.432 328 Q N -1.486 118.291 119.800 -0.040 0.000 2.083 328 Q HA -0.185 4.155 4.340 0.000 0.000 0.198 328 Q C 1.891 177.968 176.000 0.128 0.000 0.969 328 Q CA 1.895 57.724 55.803 0.042 0.000 0.838 328 Q CB -0.300 28.418 28.738 -0.034 0.000 0.900 328 Q HN 0.568 nan 8.270 nan 0.000 0.436 329 W N -0.697 120.607 121.300 0.007 0.000 2.388 329 W HA 0.180 4.840 4.660 0.000 0.000 0.294 329 W C 2.034 178.501 176.519 -0.087 0.000 1.212 329 W CA 1.027 58.340 57.345 -0.053 0.000 1.271 329 W CB -1.134 28.273 29.460 -0.089 0.000 1.126 329 W HN 0.332 nan 8.180 nan 0.000 0.535 330 G N -0.884 107.989 108.800 0.122 0.000 2.534 330 G HA2 -0.049 3.911 3.960 0.000 0.000 0.217 330 G HA3 -0.049 3.911 3.960 0.000 0.000 0.217 330 G C 1.198 176.056 174.900 -0.070 0.000 1.128 330 G CA 1.456 46.414 45.100 -0.237 0.000 0.784 330 G HN 0.181 nan 8.290 nan 0.000 0.542 331 T N 0.329 114.946 114.554 0.105 0.000 2.435 331 T HA 0.458 4.808 4.350 0.000 0.000 0.177 331 T C 2.577 177.325 174.700 0.080 0.000 0.716 331 T CA 0.608 62.763 62.100 0.093 0.000 1.523 331 T CB -0.651 68.293 68.868 0.127 0.000 2.878 331 T HN 0.152 nan 8.240 nan 0.000 0.405 332 A N 1.220 124.101 122.820 0.103 0.000 1.935 332 A HA -0.252 4.068 4.320 0.000 0.000 0.224 332 A C 1.948 179.570 177.584 0.063 0.000 1.324 332 A CA 2.553 54.638 52.037 0.080 0.000 0.686 332 A CB -1.098 17.956 19.000 0.090 0.000 0.837 332 A HN 0.617 nan 8.150 nan 0.000 0.481 333 M N -0.602 119.049 119.600 0.085 0.000 2.475 333 M HA 0.260 4.740 4.480 0.000 0.000 0.261 333 M C 0.944 177.252 176.300 0.013 0.000 1.177 333 M CA 0.424 55.755 55.300 0.051 0.000 0.979 333 M CB 0.252 32.899 32.600 0.078 0.000 1.482 333 M HN 0.510 nan 8.290 nan 0.000 0.484 334 G N 2.703 111.509 108.800 0.011 0.000 2.066 334 G HA2 -0.221 3.739 3.960 0.000 0.000 0.238 334 G HA3 -0.221 3.739 3.960 0.000 0.000 0.238 334 G C -0.194 174.669 174.900 -0.061 0.000 0.641 334 G CA 0.526 45.608 45.100 -0.030 0.000 1.049 334 G HN 0.335 nan 8.290 nan 0.000 0.369 335 K N 0.877 121.228 120.400 -0.081 0.000 2.350 335 K HA 0.410 4.730 4.320 0.000 0.000 0.241 335 K C 0.266 176.781 176.600 -0.141 0.000 0.994 335 K CA -1.014 55.212 56.287 -0.101 0.000 0.839 335 K CB 1.745 34.183 32.500 -0.104 0.000 1.244 335 K HN 0.260 nan 8.250 nan 0.000 0.443 336 K N 1.496 121.829 120.400 -0.111 0.000 2.316 336 K HA 0.241 4.561 4.320 0.000 0.000 0.289 336 K C -0.471 176.088 176.600 -0.068 0.000 1.070 336 K CA -0.344 55.889 56.287 -0.090 0.000 0.928 336 K CB 0.754 33.217 32.500 -0.061 0.000 1.039 336 K HN 0.205 nan 8.250 nan 0.000 0.480 337 V N 2.238 122.092 119.914 -0.101 0.000 2.398 337 V HA 0.354 4.474 4.120 0.000 0.000 0.286 337 V C 0.519 176.693 176.094 0.132 0.000 1.026 337 V CA -0.897 61.410 62.300 0.010 0.000 0.868 337 V CB 1.669 33.485 31.823 -0.013 0.000 0.982 337 V HN 0.881 nan 8.190 nan 0.000 0.443 338 G N 5.088 113.975 108.800 0.145 0.000 2.384 338 G HA2 0.659 4.619 3.960 0.000 0.000 0.316 338 G HA3 0.659 4.619 3.960 0.000 0.000 0.316 338 G C -0.910 174.105 174.900 0.192 0.000 1.160 338 G CA -0.479 44.725 45.100 0.174 0.000 0.936 338 G HN 0.589 nan 8.290 nan 0.000 0.455 339 L N 1.800 123.153 121.223 0.216 0.000 2.295 339 L HA 0.662 5.002 4.340 0.000 0.000 0.285 339 L C 0.478 177.472 176.870 0.207 0.000 1.035 339 L CA -0.860 54.101 54.840 0.202 0.000 0.806 339 L CB 2.222 44.403 42.059 0.204 0.000 1.214 339 L HN 0.584 nan 8.230 nan 0.000 0.426 340 A N 4.903 127.831 122.820 0.180 0.000 3.159 340 A HA 0.518 4.838 4.320 0.000 0.000 0.330 340 A C -0.394 177.283 177.584 0.155 0.000 1.032 340 A CA -0.545 51.597 52.037 0.176 0.000 0.841 340 A CB 0.274 19.314 19.000 0.066 0.000 1.093 340 A HN 0.529 nan 8.150 nan 0.000 0.478 341 M N 2.821 122.537 119.600 0.193 0.000 2.319 341 M HA 0.211 4.691 4.480 0.000 0.000 0.343 341 M C 0.649 177.075 176.300 0.211 0.000 1.364 341 M CA -0.156 55.249 55.300 0.175 0.000 1.292 341 M CB -0.168 32.525 32.600 0.154 0.000 1.432 341 M HN 0.564 nan 8.290 nan 0.000 0.448 342 L N 0.633 121.959 121.223 0.172 0.000 2.551 342 L HA -0.044 4.296 4.340 0.000 0.000 0.228 342 L C 1.220 178.202 176.870 0.186 0.000 1.153 342 L CA 0.826 55.763 54.840 0.162 0.000 0.851 342 L CB -0.230 41.848 42.059 0.032 0.000 0.959 342 L HN 0.642 nan 8.230 nan 0.000 0.451 343 E N 0.359 120.689 120.200 0.216 0.000 2.548 343 E HA 0.085 4.435 4.350 0.000 0.000 0.206 343 E C -0.112 176.658 176.600 0.283 0.000 1.005 343 E CA -0.088 56.475 56.400 0.273 0.000 0.951 343 E CB 0.637 30.477 29.700 0.233 0.000 1.035 343 E HN 0.507 nan 8.360 nan 0.000 0.470 344 E N -0.211 120.134 120.200 0.243 0.000 2.372 344 E HA 0.276 4.626 4.350 0.000 0.000 0.279 344 E C -0.711 175.959 176.600 0.117 0.000 0.946 344 E CA -0.923 55.559 56.400 0.137 0.000 0.769 344 E CB 1.218 30.979 29.700 0.102 0.000 1.230 344 E HN -0.020 nan 8.360 nan 0.000 0.442 345 S N 1.072 116.791 115.700 0.031 0.000 2.572 345 S HA 0.048 4.518 4.470 0.000 0.000 0.279 345 S C 1.577 176.204 174.600 0.045 0.000 1.341 345 S CA -0.196 58.018 58.200 0.023 0.000 1.043 345 S CB 1.206 64.383 63.200 -0.039 0.000 0.887 345 S HN 1.020 nan 8.310 nan 0.000 0.516 346 V N 0.871 120.812 119.914 0.045 0.000 2.324 346 V HA -0.222 3.898 4.120 0.000 0.000 0.250 346 V C 2.417 178.535 176.094 0.041 0.000 1.060 346 V CA 2.022 64.347 62.300 0.043 0.000 1.042 346 V CB -1.393 30.443 31.823 0.021 0.000 0.650 346 V HN 0.972 nan 8.190 nan 0.000 0.450 347 E N 0.428 120.649 120.200 0.036 0.000 2.204 347 E HA -0.269 4.081 4.350 0.000 0.000 0.195 347 E C 2.015 178.655 176.600 0.067 0.000 0.990 347 E CA 1.766 58.200 56.400 0.057 0.000 0.821 347 E CB -0.393 29.325 29.700 0.031 0.000 0.750 347 E HN 0.818 nan 8.360 nan 0.000 0.477 348 E N 0.606 120.832 120.200 0.044 0.000 2.072 348 E HA -0.112 4.238 4.350 0.000 0.000 0.190 348 E C 2.285 178.921 176.600 0.060 0.000 0.982 348 E CA 1.762 58.188 56.400 0.043 0.000 0.803 348 E CB -0.009 29.704 29.700 0.022 0.000 0.755 348 E HN 0.439 nan 8.360 nan 0.000 0.453 349 T N -0.951 113.641 114.554 0.064 0.000 2.904 349 T HA 0.019 4.369 4.350 0.000 0.000 0.267 349 T C 1.996 176.745 174.700 0.080 0.000 1.059 349 T CA 0.992 63.129 62.100 0.062 0.000 1.137 349 T CB -0.042 68.868 68.868 0.070 0.000 0.879 349 T HN 0.114 nan 8.240 nan 0.000 0.467 350 A N 1.435 124.322 122.820 0.111 0.000 1.902 350 A HA -0.063 4.257 4.320 0.000 0.000 0.217 350 A C 2.336 180.080 177.584 0.266 0.000 1.181 350 A CA 1.818 53.989 52.037 0.223 0.000 0.623 350 A CB -0.885 18.220 19.000 0.175 0.000 0.818 350 A HN 0.727 nan 8.150 nan 0.000 0.443 351 E N -0.300 120.010 120.200 0.184 0.000 2.077 351 E HA -0.230 4.120 4.350 0.000 0.000 0.193 351 E C 1.285 177.956 176.600 0.119 0.000 0.989 351 E CA 1.327 57.830 56.400 0.170 0.000 0.800 351 E CB -0.131 29.637 29.700 0.114 0.000 0.746 351 E HN 0.538 nan 8.360 nan 0.000 0.452 352 D N 0.478 120.918 120.400 0.066 0.000 2.117 352 D HA -0.145 4.495 4.640 0.000 0.000 0.197 352 D C 2.181 178.458 176.300 -0.039 0.000 0.987 352 D CA 0.770 54.778 54.000 0.014 0.000 0.829 352 D CB -0.143 40.652 40.800 -0.009 0.000 0.961 352 D HN 0.262 nan 8.370 nan 0.000 0.460 353 L N 0.476 121.660 121.223 -0.065 0.000 2.046 353 L HA -0.154 4.186 4.340 0.000 0.000 0.208 353 L C 2.551 179.300 176.870 -0.202 0.000 1.077 353 L CA 0.685 55.402 54.840 -0.206 0.000 0.747 353 L CB -0.278 41.588 42.059 -0.321 0.000 0.896 353 L HN 0.023 nan 8.230 nan 0.000 0.432 354 I N -0.371 120.148 120.570 -0.085 0.000 2.133 354 I HA -0.203 3.967 4.170 0.000 0.000 0.238 354 I C 2.691 178.836 176.117 0.046 0.000 1.074 354 I CA 1.493 62.792 61.300 -0.001 0.000 1.342 354 I CB -0.947 37.199 38.000 0.243 0.000 1.053 354 I HN 0.254 nan 8.210 nan 0.000 0.404 355 G N 1.119 109.978 108.800 0.099 0.000 2.553 355 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 355 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 355 G C 1.659 176.563 174.900 0.008 0.000 1.195 355 G CA 1.161 46.307 45.100 0.077 0.000 0.779 355 G HN 0.264 nan 8.290 nan 0.000 0.577 356 L N -0.057 121.153 121.223 -0.022 0.000 2.013 356 L HA -0.163 4.177 4.340 0.000 0.000 0.212 356 L C 2.550 179.542 176.870 0.204 0.000 1.073 356 L CA 2.705 57.519 54.840 -0.043 0.000 0.753 356 L CB -0.782 41.102 42.059 -0.292 0.000 0.890 356 L HN 0.497 nan 8.230 nan 0.000 0.432 357 H N -0.986 118.056 119.070 -0.046 0.000 2.422 357 H HA -0.127 4.429 4.556 0.000 0.000 0.298 357 H C 0.688 175.920 175.328 -0.160 0.000 1.098 357 H CA 1.616 57.631 56.048 -0.055 0.000 1.315 357 H CB 0.284 29.917 29.762 -0.214 0.000 1.382 357 H HN 0.433 nan 8.280 nan 0.000 0.523 358 N N 0.529 119.029 118.700 -0.333 0.000 2.279 358 N HA 0.035 4.775 4.740 0.000 0.000 0.226 358 N C -0.358 174.950 175.510 -0.336 0.000 1.126 358 N CA -0.142 52.540 53.050 -0.613 0.000 0.846 358 N CB 0.386 38.056 38.487 -1.363 0.000 1.050 358 N HN 0.158 nan 8.380 nan 0.000 0.502 359 R N -1.026 119.428 120.500 -0.076 0.000 3.516 359 R HA -0.128 4.212 4.340 0.000 0.000 0.271 359 R C -0.980 175.330 176.300 0.018 0.000 1.098 359 R CA 0.434 56.558 56.100 0.040 0.000 0.732 359 R CB -3.030 27.195 30.300 -0.125 0.000 1.152 359 R HN 0.110 nan 8.270 nan 0.000 0.455 360 V N -1.097 118.828 119.914 0.017 0.000 2.841 360 V HA 0.429 4.549 4.120 0.000 0.000 0.310 360 V C 0.920 177.059 176.094 0.076 0.000 1.090 360 V CA -1.166 61.163 62.300 0.050 0.000 0.930 360 V CB 2.681 34.553 31.823 0.081 0.000 1.014 360 V HN 0.061 nan 8.190 nan 0.000 0.425 361 R N 2.282 122.830 120.500 0.079 0.000 4.164 361 R HA 0.157 4.497 4.340 0.000 0.000 0.195 361 R C 1.041 177.399 176.300 0.096 0.000 1.712 361 R CA -0.339 55.811 56.100 0.084 0.000 1.457 361 R CB -0.075 30.278 30.300 0.089 0.000 1.387 361 R HN 0.729 nan 8.270 nan 0.000 0.785 362 L N 1.892 123.186 121.223 0.118 0.000 2.034 362 L HA -0.296 4.044 4.340 0.000 0.000 0.217 362 L C 2.419 179.348 176.870 0.098 0.000 1.077 362 L CA 2.031 56.957 54.840 0.142 0.000 0.769 362 L CB -0.394 41.779 42.059 0.191 0.000 0.890 362 L HN 0.387 nan 8.230 nan 0.000 0.435 363 R N -1.151 119.397 120.500 0.081 0.000 2.096 363 R HA -0.171 4.169 4.340 0.000 0.000 0.235 363 R C 1.626 177.956 176.300 0.050 0.000 1.127 363 R CA 1.306 57.440 56.100 0.058 0.000 0.968 363 R CB -0.060 30.269 30.300 0.049 0.000 0.861 363 R HN 0.407 nan 8.270 nan 0.000 0.440 364 Q N -0.161 119.673 119.800 0.058 0.000 2.329 364 Q HA 0.123 4.463 4.340 0.000 0.000 0.208 364 Q C -0.625 175.404 176.000 0.048 0.000 0.934 364 Q CA 0.198 56.032 55.803 0.051 0.000 0.951 364 Q CB 0.888 29.662 28.738 0.061 0.000 1.017 364 Q HN 0.021 nan 8.270 nan 0.000 0.490 365 S N -0.710 115.020 115.700 0.049 0.000 2.776 365 S HA 0.238 4.708 4.470 0.000 0.000 0.284 365 S C -0.513 174.108 174.600 0.034 0.000 1.160 365 S CA -0.690 57.536 58.200 0.045 0.000 1.051 365 S CB 0.748 63.983 63.200 0.059 0.000 1.037 365 S HN 0.058 nan 8.310 nan 0.000 0.485 366 D N 2.090 122.503 120.400 0.021 0.000 2.234 366 D HA -0.047 4.593 4.640 0.000 0.000 0.205 366 D C 2.090 178.394 176.300 0.006 0.000 0.962 366 D CA 1.460 55.465 54.000 0.008 0.000 0.855 366 D CB 0.175 40.977 40.800 0.003 0.000 0.951 366 D HN 0.601 nan 8.370 nan 0.000 0.500 367 S N 0.087 115.795 115.700 0.014 0.000 2.383 367 S HA -0.076 4.394 4.470 0.000 0.000 0.227 367 S C 1.992 176.601 174.600 0.016 0.000 1.026 367 S CA 0.354 58.561 58.200 0.012 0.000 0.981 367 S CB -0.491 62.719 63.200 0.017 0.000 0.818 367 S HN 0.226 nan 8.310 nan 0.000 0.472 368 L N 1.001 122.244 121.223 0.034 0.000 2.109 368 L HA -0.029 4.311 4.340 0.000 0.000 0.207 368 L C 2.584 179.468 176.870 0.023 0.000 1.086 368 L CA 1.323 56.194 54.840 0.051 0.000 0.760 368 L CB -0.273 41.848 42.059 0.103 0.000 0.910 368 L HN 0.335 nan 8.230 nan 0.000 0.437 369 K N -0.470 119.941 120.400 0.018 0.000 1.985 369 K HA -0.249 4.071 4.320 0.000 0.000 0.210 369 K C 2.150 178.718 176.600 -0.054 0.000 1.047 369 K CA 1.414 57.692 56.287 -0.015 0.000 0.932 369 K CB -0.342 32.148 32.500 -0.018 0.000 0.716 369 K HN 0.173 nan 8.250 nan 0.000 0.439 370 R N 1.285 121.759 120.500 -0.043 0.000 2.119 370 R HA -0.204 4.136 4.340 0.000 0.000 0.246 370 R C 1.932 178.199 176.300 -0.056 0.000 1.146 370 R CA 1.609 57.678 56.100 -0.051 0.000 0.962 370 R CB -0.018 30.262 30.300 -0.033 0.000 0.863 370 R HN 0.241 nan 8.270 nan 0.000 0.442 371 E N 0.912 121.085 120.200 -0.046 0.000 1.997 371 E HA -0.228 4.122 4.350 0.000 0.000 0.201 371 E C 2.081 178.622 176.600 -0.098 0.000 1.011 371 E CA 1.723 58.090 56.400 -0.055 0.000 0.847 371 E CB -0.621 29.059 29.700 -0.034 0.000 0.787 371 E HN 0.577 nan 8.360 nan 0.000 0.472 372 I N -0.923 119.555 120.570 -0.154 0.000 2.367 372 I HA -0.276 3.894 4.170 0.000 0.000 0.256 372 I C 2.327 178.361 176.117 -0.138 0.000 1.132 372 I CA 1.445 62.585 61.300 -0.268 0.000 1.397 372 I CB -0.405 37.324 38.000 -0.451 0.000 1.074 372 I HN 0.023 nan 8.210 nan 0.000 0.435 373 I N 0.979 121.485 120.570 -0.107 0.000 2.333 373 I HA -0.152 4.018 4.170 0.000 0.000 0.246 373 I C 2.434 178.516 176.117 -0.058 0.000 1.106 373 I CA 1.385 62.629 61.300 -0.094 0.000 1.411 373 I CB -0.129 37.780 38.000 -0.153 0.000 1.082 373 I HN 0.293 nan 8.210 nan 0.000 0.420 374 E N 0.562 120.725 120.200 -0.061 0.000 2.276 374 E HA -0.082 4.268 4.350 0.000 0.000 0.193 374 E C 1.374 177.950 176.600 -0.041 0.000 0.983 374 E CA 0.494 56.868 56.400 -0.045 0.000 0.861 374 E CB -0.070 29.605 29.700 -0.041 0.000 0.817 374 E HN 0.538 nan 8.360 nan 0.000 0.485 375 N N 0.343 119.010 118.700 -0.055 0.000 2.398 375 N HA -0.038 4.702 4.740 0.000 0.000 0.188 375 N C 1.231 176.706 175.510 -0.058 0.000 1.122 375 N CA 0.953 53.972 53.050 -0.052 0.000 0.866 375 N CB 0.811 39.262 38.487 -0.060 0.000 0.970 375 N HN 0.189 nan 8.380 nan 0.000 0.462 376 G N 1.391 110.158 108.800 -0.055 0.000 2.184 376 G HA2 -0.342 3.618 3.960 0.000 0.000 0.264 376 G HA3 -0.342 3.618 3.960 0.000 0.000 0.264 376 G C 0.889 175.731 174.900 -0.097 0.000 0.975 376 G CA 0.576 45.651 45.100 -0.043 0.000 0.642 376 G HN 0.448 nan 8.290 nan 0.000 0.536 377 K N -0.899 119.379 120.400 -0.203 0.000 2.283 377 K HA 0.101 4.421 4.320 0.000 0.000 0.202 377 K C 2.030 178.288 176.600 -0.572 0.000 1.048 377 K CA 1.101 57.127 56.287 -0.434 0.000 0.948 377 K CB -0.197 31.910 32.500 -0.654 0.000 0.742 377 K HN 0.438 nan 8.250 nan 0.000 0.458 378 F N 2.687 122.375 119.950 -0.436 0.000 2.095 378 F HA -0.253 4.274 4.527 0.000 0.000 0.298 378 F C 1.631 177.426 175.800 -0.008 0.000 1.104 378 F CA 1.647 59.504 58.000 -0.239 0.000 1.232 378 F CB -0.195 38.722 39.000 -0.139 0.000 0.987 378 F HN 0.031 nan 8.300 nan 0.000 0.475 379 D N -0.165 120.049 120.400 -0.309 0.000 2.144 379 D HA -0.184 4.456 4.640 0.000 0.000 0.200 379 D C 2.194 178.439 176.300 -0.092 0.000 0.978 379 D CA 1.200 55.022 54.000 -0.297 0.000 0.833 379 D CB -0.276 40.462 40.800 -0.103 0.000 0.961 379 D HN 0.504 nan 8.370 nan 0.000 0.470 380 Q N -0.244 119.529 119.800 -0.045 0.000 1.975 380 Q HA -0.175 4.165 4.340 0.000 0.000 0.205 380 Q C 2.279 178.410 176.000 0.217 0.000 0.990 380 Q CA 1.343 57.198 55.803 0.086 0.000 0.845 380 Q CB -0.091 28.712 28.738 0.108 0.000 0.913 380 Q HN 0.351 nan 8.270 nan 0.000 0.420 381 W N -0.116 121.169 121.300 -0.024 0.000 2.321 381 W HA -0.212 4.448 4.660 0.000 0.000 0.306 381 W C 2.052 178.518 176.519 -0.089 0.000 1.217 381 W CA 0.516 57.848 57.345 -0.022 0.000 1.257 381 W CB -1.326 28.145 29.460 0.020 0.000 1.145 381 W HN 0.205 nan 8.180 nan 0.000 0.509 382 F N 1.762 121.662 119.950 -0.083 0.000 2.126 382 F HA -0.273 4.254 4.527 0.000 0.000 0.299 382 F C 2.023 177.810 175.800 -0.022 0.000 1.096 382 F CA 2.349 60.259 58.000 -0.150 0.000 1.255 382 F CB -0.350 38.359 39.000 -0.486 0.000 0.997 382 F HN -0.233 nan 8.300 nan 0.000 0.479 383 D N -0.128 120.352 120.400 0.134 0.000 2.085 383 D HA -0.158 4.482 4.640 0.000 0.000 0.199 383 D C 2.072 178.380 176.300 0.013 0.000 0.981 383 D CA 1.042 55.096 54.000 0.090 0.000 0.834 383 D CB -0.697 40.178 40.800 0.124 0.000 0.992 383 D HN 0.242 nan 8.370 nan 0.000 0.457 384 E N 0.294 120.528 120.200 0.057 0.000 2.394 384 E HA -0.162 4.188 4.350 0.000 0.000 0.202 384 E C 1.647 178.264 176.600 0.027 0.000 1.029 384 E CA 0.364 56.806 56.400 0.070 0.000 0.855 384 E CB 0.067 29.838 29.700 0.120 0.000 0.770 384 E HN 0.228 nan 8.360 nan 0.000 0.527 385 L N -1.974 119.150 121.223 -0.166 0.000 2.919 385 L HA 0.140 4.480 4.340 0.000 0.000 0.169 385 L C 1.561 178.219 176.870 -0.354 0.000 1.228 385 L CA 0.791 55.346 54.840 -0.474 0.000 0.862 385 L CB -0.862 40.675 42.059 -0.870 0.000 1.313 385 L HN -0.162 nan 8.230 nan 0.000 0.526 386 F N 1.312 121.068 119.950 -0.323 0.000 2.546 386 F HA 0.157 4.684 4.527 0.000 0.000 0.298 386 F C 2.331 178.023 175.800 -0.181 0.000 1.120 386 F CA 0.595 58.420 58.000 -0.293 0.000 1.456 386 F CB -1.657 36.927 39.000 -0.693 0.000 1.088 386 F HN 0.248 nan 8.300 nan 0.000 0.572 387 G N 1.001 109.804 108.800 0.004 0.000 2.764 387 G HA2 -0.411 3.549 3.960 0.000 0.000 0.219 387 G HA3 -0.411 3.549 3.960 0.000 0.000 0.219 387 G C 1.412 176.342 174.900 0.049 0.000 1.259 387 G CA 1.419 46.541 45.100 0.037 0.000 0.793 387 G HN 0.327 nan 8.290 nan 0.000 0.633 388 N N 1.016 119.739 118.700 0.038 0.000 2.717 388 N HA 0.034 4.774 4.740 0.000 0.000 0.197 388 N C 0.542 176.070 175.510 0.031 0.000 1.215 388 N CA 0.985 54.052 53.050 0.029 0.000 0.949 388 N CB -0.174 38.319 38.487 0.010 0.000 0.999 388 N HN 0.430 nan 8.380 nan 0.000 0.448 389 D N -1.312 119.114 120.400 0.044 0.000 2.697 389 D HA -0.171 4.469 4.640 0.000 0.000 0.235 389 D C 0.349 176.658 176.300 0.015 0.000 1.167 389 D CA 1.289 55.304 54.000 0.025 0.000 0.656 389 D CB -1.128 39.721 40.800 0.082 0.000 1.025 389 D HN 0.481 nan 8.370 nan 0.000 0.419 390 T N -3.030 111.469 114.554 -0.092 0.000 3.022 390 T HA 0.253 4.603 4.350 0.000 0.000 0.250 390 T C 0.738 175.151 174.700 -0.478 0.000 1.060 390 T CA -0.235 61.718 62.100 -0.246 0.000 1.013 390 T CB 0.019 68.630 68.868 -0.428 0.000 0.982 390 T HN 0.154 nan 8.240 nan 0.000 0.508 391 F N 2.489 122.315 119.950 -0.207 0.000 2.443 391 F HA 0.585 5.112 4.527 0.000 0.000 0.335 391 F C 0.615 175.986 175.800 -0.716 0.000 1.104 391 F CA -1.026 56.838 58.000 -0.227 0.000 1.013 391 F CB 1.050 40.056 39.000 0.010 0.000 1.136 391 F HN 0.133 nan 8.300 nan 0.000 0.470 392 H N 3.661 122.828 119.070 0.161 0.000 2.996 392 H HA 0.656 5.212 4.556 0.000 0.000 0.368 392 H C -1.496 173.898 175.328 0.110 0.000 1.185 392 H CA -0.855 55.241 56.048 0.081 0.000 1.160 392 H CB 2.279 32.056 29.762 0.025 0.000 1.820 392 H HN 0.369 nan 8.280 nan 0.000 0.547 393 L N 1.298 122.631 121.223 0.184 0.000 2.393 393 L HA 0.268 4.608 4.340 0.000 0.000 0.260 393 L C -0.399 176.587 176.870 0.194 0.000 1.002 393 L CA -0.976 53.972 54.840 0.181 0.000 0.818 393 L CB 0.946 43.078 42.059 0.122 0.000 1.369 393 L HN 0.497 nan 8.230 nan 0.000 0.412 394 Y N 0.587 120.952 120.300 0.109 0.000 2.314 394 Y HA 0.511 5.061 4.550 0.000 0.000 0.334 394 Y C -0.498 175.456 175.900 0.090 0.000 1.266 394 Y CA 0.141 58.300 58.100 0.100 0.000 1.391 394 Y CB 0.929 39.444 38.460 0.092 0.000 1.306 394 Y HN 0.689 nan 8.280 nan 0.000 0.558 395 D N 2.120 122.065 120.400 -0.758 0.000 2.964 395 D HA 0.426 5.066 4.640 0.000 0.000 0.234 395 D C -0.782 175.186 176.300 -0.554 0.000 1.223 395 D CA 0.110 53.845 54.000 -0.441 0.000 0.889 395 D CB 2.062 42.738 40.800 -0.207 0.000 1.609 395 D HN 0.638 nan 8.370 nan 0.000 0.523 396 S N 2.534 118.121 115.700 -0.189 0.000 7.170 396 S HA 0.072 4.542 4.470 0.000 0.000 0.067 396 S C -0.269 174.458 174.600 0.212 0.000 1.517 396 S CA 0.692 58.874 58.200 -0.031 0.000 0.948 396 S CB -1.009 62.154 63.200 -0.060 0.000 1.118 396 S HN 0.785 nan 8.310 nan 0.000 0.546 397 F N 0.278 120.274 119.950 0.076 0.000 2.002 397 F HA -0.056 4.471 4.527 0.000 0.000 0.532 397 F C -0.105 175.732 175.800 0.062 0.000 0.507 397 F CA 1.410 59.454 58.000 0.073 0.000 1.931 397 F CB -1.387 37.636 39.000 0.039 0.000 2.727 397 F HN 0.714 nan 8.300 nan 0.000 0.242 398 A N 2.861 125.714 122.820 0.054 0.000 2.544 398 A HA 0.432 4.752 4.320 0.000 0.000 0.301 398 A C 0.462 178.032 177.584 -0.024 0.000 1.368 398 A CA 0.359 52.386 52.037 -0.017 0.000 1.045 398 A CB -0.526 18.498 19.000 0.041 0.000 1.129 398 A HN 0.387 nan 8.150 nan 0.000 0.540 399 E N 0.803 120.933 120.200 -0.116 0.000 3.483 399 E HA -0.094 4.256 4.350 0.000 0.000 0.319 399 E C 0.446 177.042 176.600 -0.007 0.000 0.731 399 E CA 0.927 57.276 56.400 -0.086 0.000 1.104 399 E CB -0.074 29.566 29.700 -0.100 0.000 0.841 399 E HN 0.749 nan 8.360 nan 0.000 0.518 400 A N 3.846 126.666 122.820 -0.000 0.000 2.312 400 A HA 0.259 4.579 4.320 0.000 0.000 0.326 400 A C 0.184 177.748 177.584 -0.034 0.000 1.172 400 A CA -0.666 51.383 52.037 0.020 0.000 0.821 400 A CB 1.262 20.245 19.000 -0.028 0.000 1.166 400 A HN 0.608 nan 8.150 nan 0.000 0.493 401 E N 1.101 121.290 120.200 -0.019 0.000 2.318 401 E HA 0.214 4.564 4.350 0.000 0.000 0.265 401 E C 0.561 177.134 176.600 -0.044 0.000 1.069 401 E CA -0.048 56.334 56.400 -0.029 0.000 0.893 401 E CB 1.066 30.757 29.700 -0.016 0.000 1.076 401 E HN 0.654 nan 8.360 nan 0.000 0.414 402 T N 3.035 117.564 114.554 -0.040 0.000 2.529 402 T HA -0.209 4.141 4.350 0.000 0.000 0.261 402 T C 1.064 175.734 174.700 -0.050 0.000 1.110 402 T CA 2.120 64.195 62.100 -0.043 0.000 1.192 402 T CB -0.426 68.426 68.868 -0.026 0.000 0.864 402 T HN 0.519 nan 8.240 nan 0.000 0.407 403 D N -0.075 120.302 120.400 -0.039 0.000 2.133 403 D HA -0.087 4.553 4.640 0.000 0.000 0.195 403 D C 2.309 178.581 176.300 -0.047 0.000 0.997 403 D CA 1.018 54.991 54.000 -0.044 0.000 0.840 403 D CB -0.156 40.626 40.800 -0.030 0.000 0.947 403 D HN 0.107 nan 8.370 nan 0.000 0.452 404 R N 0.133 120.615 120.500 -0.030 0.000 2.115 404 R HA -0.167 4.173 4.340 0.000 0.000 0.239 404 R C 2.055 178.345 176.300 -0.016 0.000 1.133 404 R CA 1.181 57.275 56.100 -0.009 0.000 0.935 404 R CB -0.931 29.375 30.300 0.009 0.000 0.853 404 R HN 0.209 nan 8.270 nan 0.000 0.433 405 L N 0.146 121.332 121.223 -0.061 0.000 1.943 405 L HA -0.135 4.205 4.340 0.000 0.000 0.215 405 L C 2.017 178.813 176.870 -0.123 0.000 1.074 405 L CA 1.829 56.588 54.840 -0.135 0.000 0.759 405 L CB -1.011 40.934 42.059 -0.189 0.000 0.888 405 L HN 0.298 nan 8.230 nan 0.000 0.433 406 L N 0.168 121.308 121.223 -0.139 0.000 2.010 406 L HA -0.328 4.012 4.340 0.000 0.000 0.219 406 L C 2.692 179.416 176.870 -0.244 0.000 1.077 406 L CA 2.438 57.139 54.840 -0.230 0.000 0.773 406 L CB -1.442 40.493 42.059 -0.206 0.000 0.892 406 L HN 0.466 nan 8.230 nan 0.000 0.436 407 A N -0.750 121.989 122.820 -0.135 0.000 1.884 407 A HA -0.305 4.015 4.320 0.000 0.000 0.219 407 A C 2.321 179.888 177.584 -0.028 0.000 1.197 407 A CA 2.358 54.345 52.037 -0.084 0.000 0.637 407 A CB -0.556 18.419 19.000 -0.041 0.000 0.827 407 A HN 0.457 nan 8.150 nan 0.000 0.450 408 K N -0.433 119.980 120.400 0.021 0.000 2.032 408 K HA -0.109 4.211 4.320 0.000 0.000 0.209 408 K C 2.012 178.678 176.600 0.109 0.000 1.048 408 K CA 1.493 57.861 56.287 0.136 0.000 0.927 408 K CB -0.581 32.051 32.500 0.220 0.000 0.712 408 K HN 0.534 nan 8.250 nan 0.000 0.441 409 L N 0.865 122.073 121.223 -0.025 0.000 1.971 409 L HA -0.239 4.101 4.340 0.000 0.000 0.215 409 L C 2.759 179.584 176.870 -0.076 0.000 1.072 409 L CA 1.470 56.283 54.840 -0.045 0.000 0.758 409 L CB -0.965 41.003 42.059 -0.152 0.000 0.889 409 L HN 0.217 nan 8.230 nan 0.000 0.433 410 A N -0.608 122.012 122.820 -0.333 0.000 1.958 410 A HA -0.317 4.003 4.320 0.000 0.000 0.221 410 A C 2.234 179.851 177.584 0.056 0.000 1.178 410 A CA 2.132 54.038 52.037 -0.219 0.000 0.642 410 A CB -1.037 17.806 19.000 -0.262 0.000 0.816 410 A HN 0.547 nan 8.150 nan 0.000 0.453 411 Y N 0.189 120.462 120.300 -0.045 0.000 2.181 411 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 411 Y C 2.291 178.196 175.900 0.008 0.000 1.146 411 Y CA 1.863 59.958 58.100 -0.009 0.000 1.164 411 Y CB -0.568 37.890 38.460 -0.002 0.000 0.982 411 Y HN 0.327 nan 8.280 nan 0.000 0.515 412 M N -0.485 119.004 119.600 -0.184 0.000 2.080 412 M HA -0.213 4.267 4.480 0.000 0.000 0.260 412 M C 2.317 178.518 176.300 -0.164 0.000 1.068 412 M CA 2.127 57.271 55.300 -0.260 0.000 1.109 412 M CB -0.404 32.170 32.600 -0.043 0.000 1.342 412 M HN 0.108 nan 8.290 nan 0.000 0.405 413 R N 0.668 121.178 120.500 0.017 0.000 2.075 413 R HA -0.052 4.288 4.340 0.000 0.000 0.230 413 R C 2.031 178.333 176.300 0.003 0.000 1.140 413 R CA 2.596 58.735 56.100 0.064 0.000 0.928 413 R CB -0.983 29.478 30.300 0.268 0.000 0.834 413 R HN 0.230 nan 8.270 nan 0.000 0.429 414 S N -0.499 115.226 115.700 0.042 0.000 2.362 414 S HA 0.094 4.564 4.470 0.000 0.000 0.221 414 S C 1.858 176.454 174.600 -0.006 0.000 1.032 414 S CA 0.889 59.109 58.200 0.034 0.000 0.973 414 S CB -0.667 62.583 63.200 0.083 0.000 0.849 414 S HN 0.634 nan 8.310 nan 0.000 0.465 415 G N 2.025 110.810 108.800 -0.026 0.000 2.464 415 G HA2 -0.083 3.877 3.960 0.000 0.000 0.214 415 G HA3 -0.083 3.877 3.960 0.000 0.000 0.214 415 G C 1.194 175.952 174.900 -0.236 0.000 1.218 415 G CA 0.568 45.641 45.100 -0.045 0.000 0.794 415 G HN 0.428 nan 8.290 nan 0.000 0.542 416 L N 0.693 121.616 121.223 -0.499 0.000 2.492 416 L HA 0.260 4.600 4.340 0.000 0.000 0.223 416 L C 1.745 178.445 176.870 -0.284 0.000 1.132 416 L CA 0.389 54.970 54.840 -0.431 0.000 0.850 416 L CB -0.368 41.292 42.059 -0.664 0.000 0.966 416 L HN 0.430 nan 8.230 nan 0.000 0.454 417 G N 0.402 109.081 108.800 -0.202 0.000 2.326 417 G HA2 -0.239 3.721 3.960 0.000 0.000 0.286 417 G HA3 -0.239 3.721 3.960 0.000 0.000 0.286 417 G C -0.032 174.793 174.900 -0.125 0.000 1.096 417 G CA -0.259 44.764 45.100 -0.129 0.000 1.003 417 G HN 0.290 nan 8.290 nan 0.000 0.503 418 C N 0.517 119.746 119.300 -0.118 0.000 2.452 418 C HA 0.389 4.849 4.460 0.000 0.000 0.379 418 C C 1.664 176.611 174.990 -0.072 0.000 1.275 418 C CA -0.278 58.690 59.018 -0.083 0.000 2.056 418 C CB 0.811 28.523 27.740 -0.046 0.000 2.506 418 C HN 0.644 nan 8.230 nan 0.000 0.560 419 D N 0.794 121.143 120.400 -0.086 0.000 2.213 419 D HA 0.026 4.666 4.640 0.000 0.000 0.205 419 D C 0.168 176.391 176.300 -0.129 0.000 0.961 419 D CA 1.306 55.233 54.000 -0.122 0.000 0.853 419 D CB 0.372 41.079 40.800 -0.154 0.000 0.967 419 D HN 0.381 nan 8.370 nan 0.000 0.496 420 V N 1.848 121.721 119.914 -0.068 0.000 2.709 420 V HA 0.352 4.473 4.120 0.000 0.000 0.308 420 V C -0.458 175.675 176.094 0.066 0.000 1.062 420 V CA -0.827 61.464 62.300 -0.016 0.000 0.901 420 V CB 3.018 34.879 31.823 0.064 0.000 1.003 420 V HN -0.082 nan 8.190 nan 0.000 0.425 421 I N 5.164 125.785 120.570 0.084 0.000 2.439 421 I HA 0.435 4.605 4.170 0.000 0.000 0.283 421 I C -0.559 175.650 176.117 0.154 0.000 1.023 421 I CA -0.466 60.913 61.300 0.133 0.000 1.100 421 I CB 1.788 39.889 38.000 0.168 0.000 1.238 421 I HN 0.414 nan 8.210 nan 0.000 0.445 422 I N 7.059 127.730 120.570 0.168 0.000 2.342 422 I HA 0.246 4.416 4.170 0.000 0.000 0.291 422 I C -0.149 176.053 176.117 0.142 0.000 1.010 422 I CA -0.716 60.682 61.300 0.163 0.000 1.308 422 I CB 1.594 39.688 38.000 0.158 0.000 1.400 422 I HN 0.304 nan 8.210 nan 0.000 0.488 423 L N 6.876 128.178 121.223 0.131 0.000 2.384 423 L HA 0.436 4.776 4.340 0.000 0.000 0.261 423 L C -0.504 176.437 176.870 0.119 0.000 1.024 423 L CA -0.360 54.546 54.840 0.110 0.000 0.899 423 L CB 0.795 42.913 42.059 0.099 0.000 1.243 423 L HN 0.389 nan 8.230 nan 0.000 0.449 424 D N 4.529 125.006 120.400 0.128 0.000 2.338 424 D HA 0.246 4.886 4.640 0.000 0.000 0.255 424 D C -0.445 175.998 176.300 0.239 0.000 1.237 424 D CA 1.028 55.119 54.000 0.151 0.000 0.883 424 D CB 0.050 40.936 40.800 0.143 0.000 1.087 424 D HN 0.579 nan 8.370 nan 0.000 0.485 425 H N 3.032 122.151 119.070 0.081 0.000 4.335 425 H HA -0.179 4.377 4.556 0.000 0.000 0.315 425 H C -0.749 174.628 175.328 0.083 0.000 0.749 425 H CA 0.047 56.164 56.048 0.114 0.000 0.894 425 H CB -0.776 29.073 29.762 0.145 0.000 1.190 425 H HN 0.600 nan 8.280 nan 0.000 0.331 426 I N 3.840 124.651 120.570 0.402 0.000 3.531 426 I HA 0.139 4.309 4.170 0.000 0.000 0.341 426 I C 0.214 176.459 176.117 0.214 0.000 1.550 426 I CA 0.367 61.799 61.300 0.219 0.000 1.087 426 I CB -0.027 38.053 38.000 0.134 0.000 1.408 426 I HN 0.371 nan 8.210 nan 0.000 0.484 427 S N 0.608 116.494 115.700 0.309 0.000 2.559 427 S HA 0.394 4.864 4.470 0.000 0.000 0.226 427 S C 0.738 175.306 174.600 -0.053 0.000 1.030 427 S CA -0.171 58.120 58.200 0.152 0.000 0.956 427 S CB 0.419 63.798 63.200 0.300 0.000 0.900 427 S HN 0.290 nan 8.310 nan 0.000 0.510 428 I N 3.546 123.995 120.570 -0.202 0.000 2.243 428 I HA 0.094 4.264 4.170 0.000 0.000 0.297 428 I C 1.324 177.369 176.117 -0.121 0.000 1.161 428 I CA -0.369 60.787 61.300 -0.240 0.000 1.298 428 I CB 0.425 38.222 38.000 -0.338 0.000 1.475 428 I HN 0.077 nan 8.210 nan 0.000 0.561 429 V N 3.917 123.781 119.914 -0.082 0.000 2.326 429 V HA 0.099 4.219 4.120 0.000 0.000 0.237 429 V C 1.044 177.102 176.094 -0.059 0.000 1.044 429 V CA 0.225 62.492 62.300 -0.054 0.000 1.035 429 V CB -0.257 31.548 31.823 -0.031 0.000 0.675 429 V HN 0.419 nan 8.190 nan 0.000 0.470 430 V N 1.042 120.921 119.914 -0.058 0.000 5.775 430 V HA -0.066 4.054 4.120 0.000 0.000 0.276 430 V C -0.091 175.980 176.094 -0.038 0.000 0.650 430 V CA 1.042 63.311 62.300 -0.052 0.000 0.954 430 V CB -2.509 29.276 31.823 -0.062 0.000 1.077 430 V HN 1.338 nan 8.190 nan 0.000 0.455 431 S N 1.912 117.594 115.700 -0.030 0.000 2.552 431 S HA 0.785 5.255 4.470 0.000 0.000 0.272 431 S C 0.400 174.989 174.600 -0.017 0.000 1.150 431 S CA 0.197 58.384 58.200 -0.022 0.000 0.849 431 S CB 2.065 65.253 63.200 -0.021 0.000 1.113 431 S HN 2.389 nan 8.310 nan 0.000 0.458 432 A N 2.727 125.538 122.820 -0.014 0.000 1.860 432 A HA -0.019 4.301 4.320 0.000 0.000 0.246 432 A C 0.610 178.188 177.584 -0.010 0.000 1.217 432 A CA 1.103 53.133 52.037 -0.011 0.000 0.766 432 A CB -2.268 16.727 19.000 -0.008 0.000 1.122 432 A HN 1.845 nan 8.150 nan 0.000 0.316 433 S N 0.155 115.848 115.700 -0.012 0.000 2.510 433 S HA 0.553 5.023 4.470 0.000 0.000 0.279 433 S C 1.083 175.678 174.600 -0.009 0.000 1.284 433 S CA 0.195 58.388 58.200 -0.012 0.000 1.059 433 S CB 1.420 64.612 63.200 -0.014 0.000 0.901 433 S HN 2.204 nan 8.310 nan 0.000 0.491 434 G N 1.831 110.626 108.800 -0.007 0.000 2.665 434 G HA2 0.064 4.024 3.960 0.000 0.000 0.220 434 G HA3 0.064 4.024 3.960 0.000 0.000 0.220 434 G C -0.751 174.146 174.900 -0.004 0.000 1.002 434 G CA -0.715 44.382 45.100 -0.006 0.000 0.893 434 G HN 0.680 nan 8.290 nan 0.000 0.586 435 E N 1.448 121.646 120.200 -0.004 0.000 2.317 435 E HA 0.480 4.830 4.350 0.000 0.000 0.270 435 E C 0.427 177.026 176.600 -0.002 0.000 0.899 435 E CA -0.309 56.089 56.400 -0.003 0.000 0.814 435 E CB 1.714 31.412 29.700 -0.002 0.000 1.296 435 E HN 0.543 nan 8.360 nan 0.000 0.404 436 S N 2.786 118.485 115.700 -0.002 0.000 2.516 436 S HA -0.165 4.305 4.470 0.000 0.000 0.276 436 S C 0.214 174.814 174.600 -0.000 0.000 1.339 436 S CA -0.154 58.045 58.200 -0.001 0.000 1.013 436 S CB 0.137 63.337 63.200 -0.000 0.000 0.820 436 S HN 0.573 nan 8.310 nan 0.000 0.512 437 D N 1.532 121.932 120.400 -0.000 0.000 7.273 437 D HA -0.143 4.497 4.640 0.000 0.000 0.120 437 D C 0.635 176.936 176.300 0.002 0.000 0.934 437 D CA 1.153 55.154 54.000 0.001 0.000 0.889 437 D CB -0.239 40.563 40.800 0.003 0.000 1.517 437 D HN 0.782 nan 8.370 nan 0.000 0.854 438 E N 2.004 122.204 120.200 0.001 0.000 2.527 438 E HA -0.149 4.201 4.350 0.000 0.000 0.204 438 E C 1.498 178.102 176.600 0.007 0.000 1.132 438 E CA 0.193 56.593 56.400 0.001 0.000 0.905 438 E CB 0.136 29.834 29.700 -0.003 0.000 0.875 438 E HN 0.395 nan 8.360 nan 0.000 0.548 439 R N 0.806 121.311 120.500 0.009 0.000 2.115 439 R HA -0.062 4.278 4.340 0.000 0.000 0.230 439 R C 2.225 178.533 176.300 0.013 0.000 1.111 439 R CA 0.678 56.786 56.100 0.013 0.000 0.976 439 R CB -0.024 30.283 30.300 0.012 0.000 0.870 439 R HN -0.077 nan 8.270 nan 0.000 0.445 440 K N 0.602 121.008 120.400 0.010 0.000 2.167 440 K HA -0.002 4.318 4.320 0.000 0.000 0.203 440 K C 1.918 178.524 176.600 0.011 0.000 1.052 440 K CA 1.010 57.303 56.287 0.010 0.000 0.956 440 K CB 0.151 32.656 32.500 0.007 0.000 0.735 440 K HN 0.073 nan 8.250 nan 0.000 0.451 441 M N 0.454 120.059 119.600 0.008 0.000 2.067 441 M HA -0.163 4.317 4.480 0.000 0.000 0.260 441 M C 2.330 178.638 176.300 0.014 0.000 1.069 441 M CA 1.098 56.402 55.300 0.007 0.000 1.117 441 M CB -1.127 31.474 32.600 0.002 0.000 1.334 441 M HN 0.057 nan 8.290 nan 0.000 0.407 442 I N 1.543 122.125 120.570 0.019 0.000 2.208 442 I HA -0.289 3.881 4.170 0.000 0.000 0.245 442 I C 1.753 177.888 176.117 0.030 0.000 1.097 442 I CA 1.882 63.200 61.300 0.029 0.000 1.363 442 I CB -0.551 37.470 38.000 0.036 0.000 1.051 442 I HN 0.234 nan 8.210 nan 0.000 0.413 443 D N 0.123 120.538 120.400 0.025 0.000 2.097 443 D HA -0.200 4.440 4.640 0.000 0.000 0.197 443 D C 1.951 178.266 176.300 0.025 0.000 0.984 443 D CA 1.177 55.192 54.000 0.025 0.000 0.826 443 D CB -0.745 40.067 40.800 0.020 0.000 0.973 443 D HN 0.414 nan 8.370 nan 0.000 0.460 444 N N 0.634 119.346 118.700 0.021 0.000 2.244 444 N HA -0.112 4.628 4.740 0.000 0.000 0.183 444 N C 1.837 177.361 175.510 0.024 0.000 1.016 444 N CA 0.267 53.329 53.050 0.020 0.000 0.866 444 N CB -0.036 38.459 38.487 0.013 0.000 0.980 444 N HN 0.102 nan 8.380 nan 0.000 0.430 445 L N 0.805 122.043 121.223 0.025 0.000 2.056 445 L HA 0.002 4.342 4.340 0.000 0.000 0.207 445 L C 2.210 179.107 176.870 0.045 0.000 1.078 445 L CA 1.265 56.123 54.840 0.029 0.000 0.749 445 L CB -0.702 41.373 42.059 0.026 0.000 0.901 445 L HN 0.065 nan 8.230 nan 0.000 0.433 446 M N -0.279 119.348 119.600 0.045 0.000 2.065 446 M HA -0.201 4.279 4.480 0.000 0.000 0.259 446 M C 2.416 178.748 176.300 0.055 0.000 1.071 446 M CA 2.428 57.759 55.300 0.051 0.000 1.109 446 M CB -1.586 31.039 32.600 0.043 0.000 1.313 446 M HN 0.602 nan 8.290 nan 0.000 0.408 447 T N -1.283 113.298 114.554 0.045 0.000 2.685 447 T HA -0.246 4.104 4.350 0.000 0.000 0.268 447 T C 1.880 176.616 174.700 0.060 0.000 1.034 447 T CA 1.910 64.037 62.100 0.045 0.000 1.149 447 T CB -0.439 68.450 68.868 0.035 0.000 0.860 447 T HN 0.357 nan 8.240 nan 0.000 0.449 448 K N 0.609 121.046 120.400 0.062 0.000 2.057 448 K HA 0.151 4.471 4.320 0.000 0.000 0.206 448 K C 2.430 179.116 176.600 0.143 0.000 1.050 448 K CA 1.243 57.578 56.287 0.080 0.000 0.935 448 K CB -0.378 32.152 32.500 0.049 0.000 0.715 448 K HN 0.346 nan 8.250 nan 0.000 0.439 449 L N 0.859 122.166 121.223 0.140 0.000 1.994 449 L HA -0.231 4.109 4.340 0.000 0.000 0.208 449 L C 2.485 179.443 176.870 0.147 0.000 1.071 449 L CA 1.226 56.187 54.840 0.202 0.000 0.745 449 L CB -0.421 41.725 42.059 0.144 0.000 0.892 449 L HN 0.085 nan 8.230 nan 0.000 0.431 450 K N 0.629 121.080 120.400 0.085 0.000 2.032 450 K HA -0.144 4.176 4.320 0.000 0.000 0.209 450 K C 1.897 178.521 176.600 0.040 0.000 1.048 450 K CA 1.839 58.152 56.287 0.043 0.000 0.927 450 K CB -0.968 31.556 32.500 0.040 0.000 0.712 450 K HN 0.239 nan 8.250 nan 0.000 0.441 451 G N 0.171 109.017 108.800 0.076 0.000 2.459 451 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 451 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 451 G C 1.465 176.437 174.900 0.121 0.000 1.183 451 G CA 0.892 46.041 45.100 0.082 0.000 0.776 451 G HN 0.409 nan 8.290 nan 0.000 0.552 452 F N 2.862 122.819 119.950 0.012 0.000 2.065 452 F HA -0.066 4.461 4.527 0.000 0.000 0.298 452 F C 2.681 178.485 175.800 0.007 0.000 1.112 452 F CA 1.346 59.352 58.000 0.010 0.000 1.212 452 F CB -0.868 38.139 39.000 0.012 0.000 0.975 452 F HN 0.253 nan 8.300 nan 0.000 0.476 453 A N 0.407 122.972 122.820 -0.424 0.000 1.858 453 A HA -0.252 4.068 4.320 0.000 0.000 0.216 453 A C 2.388 179.814 177.584 -0.263 0.000 1.190 453 A CA 2.053 53.780 52.037 -0.517 0.000 0.617 453 A CB -1.062 17.761 19.000 -0.295 0.000 0.827 453 A HN 0.503 nan 8.150 nan 0.000 0.443 454 K N 0.140 120.465 120.400 -0.124 0.000 2.063 454 K HA -0.182 4.138 4.320 0.000 0.000 0.208 454 K C 2.273 178.844 176.600 -0.049 0.000 1.048 454 K CA 2.012 58.260 56.287 -0.064 0.000 0.928 454 K CB -0.172 32.317 32.500 -0.019 0.000 0.713 454 K HN 0.656 nan 8.250 nan 0.000 0.442 455 S N -0.461 115.223 115.700 -0.027 0.000 2.362 455 S HA -0.115 4.355 4.470 0.000 0.000 0.221 455 S C 2.081 176.677 174.600 -0.007 0.000 1.032 455 S CA 1.383 59.586 58.200 0.006 0.000 0.973 455 S CB -0.750 62.483 63.200 0.055 0.000 0.849 455 S HN 0.507 nan 8.310 nan 0.000 0.465 456 T N -1.816 112.717 114.554 -0.034 0.000 3.023 456 T HA 0.409 4.759 4.350 0.000 0.000 0.266 456 T C 1.756 176.401 174.700 -0.091 0.000 1.093 456 T CA 0.813 62.893 62.100 -0.034 0.000 1.129 456 T CB -0.635 68.238 68.868 0.008 0.000 0.899 456 T HN 1.161 nan 8.240 nan 0.000 0.491 457 G N 0.621 109.336 108.800 -0.141 0.000 2.157 457 G HA2 -0.223 3.737 3.960 0.000 0.000 0.248 457 G HA3 -0.223 3.737 3.960 0.000 0.000 0.248 457 G C 0.172 174.968 174.900 -0.173 0.000 0.979 457 G CA 0.074 45.094 45.100 -0.134 0.000 0.650 457 G HN 0.801 nan 8.290 nan 0.000 0.529 458 V N 0.311 120.082 119.914 -0.238 0.000 3.003 458 V HA 0.572 4.692 4.120 0.000 0.000 0.305 458 V C 0.979 176.931 176.094 -0.236 0.000 1.078 458 V CA -0.265 61.895 62.300 -0.233 0.000 1.083 458 V CB 1.707 33.371 31.823 -0.266 0.000 1.039 458 V HN 0.418 nan 8.190 nan 0.000 0.481 459 V N 6.710 126.505 119.914 -0.199 0.000 2.408 459 V HA 0.266 4.386 4.120 0.000 0.000 0.267 459 V C -0.047 175.985 176.094 -0.104 0.000 1.047 459 V CA -0.208 61.982 62.300 -0.183 0.000 0.937 459 V CB 1.076 32.739 31.823 -0.267 0.000 0.999 459 V HN 0.633 nan 8.190 nan 0.000 0.472 460 L N 7.468 128.645 121.223 -0.076 0.000 2.295 460 L HA 0.519 4.859 4.340 0.000 0.000 0.281 460 L C -0.339 176.577 176.870 0.076 0.000 1.018 460 L CA 0.176 55.013 54.840 -0.005 0.000 0.841 460 L CB 1.503 43.534 42.059 -0.047 0.000 1.218 460 L HN 0.434 nan 8.230 nan 0.000 0.424 461 V N 5.989 125.987 119.914 0.139 0.000 2.350 461 V HA 0.499 4.619 4.120 0.000 0.000 0.276 461 V C -0.128 176.059 176.094 0.156 0.000 1.028 461 V CA -0.583 61.833 62.300 0.193 0.000 0.860 461 V CB 1.412 33.407 31.823 0.287 0.000 0.990 461 V HN 0.443 nan 8.190 nan 0.000 0.453 462 V N 6.421 126.414 119.914 0.131 0.000 2.628 462 V HA 0.553 4.673 4.120 0.000 0.000 0.306 462 V C -0.103 176.041 176.094 0.084 0.000 1.045 462 V CA -0.564 61.800 62.300 0.107 0.000 0.905 462 V CB 2.236 34.115 31.823 0.094 0.000 0.997 462 V HN 0.660 nan 8.190 nan 0.000 0.436 463 I N 3.639 124.251 120.570 0.070 0.000 2.607 463 I HA 0.731 4.901 4.170 0.000 0.000 0.305 463 I C -0.167 175.941 176.117 -0.015 0.000 0.995 463 I CA -0.376 60.928 61.300 0.007 0.000 1.148 463 I CB 1.803 39.794 38.000 -0.016 0.000 1.323 463 I HN 0.896 nan 8.210 nan 0.000 0.461 464 C N 2.282 121.526 119.300 -0.095 0.000 3.239 464 C HA 0.541 5.001 4.460 0.000 0.000 0.317 464 C C -0.268 174.608 174.990 -0.190 0.000 1.310 464 C CA -0.847 58.135 59.018 -0.061 0.000 1.371 464 C CB 1.608 29.356 27.740 0.014 0.000 1.714 464 C HN 0.753 nan 8.230 nan 0.000 0.473 465 H N 0.012 118.995 119.070 -0.144 0.000 2.490 465 H HA 0.636 5.192 4.556 0.000 0.000 0.354 465 H C -0.466 174.822 175.328 -0.066 0.000 1.365 465 H CA -0.001 55.973 56.048 -0.123 0.000 1.413 465 H CB 0.984 30.683 29.762 -0.106 0.000 1.631 465 H HN 0.550 nan 8.280 nan 0.000 0.607 466 L N 0.813 122.078 121.223 0.069 0.000 2.330 466 L HA 0.342 4.682 4.340 0.000 0.000 0.271 466 L C 0.102 177.042 176.870 0.117 0.000 1.013 466 L CA -0.924 53.951 54.840 0.058 0.000 0.816 466 L CB 1.761 43.819 42.059 -0.002 0.000 1.287 466 L HN 0.344 nan 8.230 nan 0.000 0.435 467 K N 1.450 121.915 120.400 0.109 0.000 2.326 467 K HA 0.082 4.402 4.320 0.000 0.000 0.275 467 K C -0.022 176.638 176.600 0.099 0.000 1.018 467 K CA -0.285 56.054 56.287 0.087 0.000 0.962 467 K CB 0.432 32.970 32.500 0.063 0.000 0.953 467 K HN 0.422 nan 8.250 nan 0.000 0.475 468 N N 4.530 123.267 118.700 0.062 0.000 2.406 468 N HA 0.003 4.743 4.740 0.000 0.000 0.265 468 N C -1.442 174.064 175.510 -0.006 0.000 1.203 468 N CA -1.196 51.874 53.050 0.034 0.000 0.945 468 N CB 0.844 39.346 38.487 0.026 0.000 1.165 468 N HN 0.451 nan 8.380 nan 0.000 0.485 469 P HA -0.133 nan 4.420 nan 0.000 0.216 469 P C -0.182 177.083 177.300 -0.058 0.000 1.153 469 P CA 0.928 63.979 63.100 -0.081 0.000 0.858 469 P CB 0.091 31.674 31.700 -0.196 0.000 0.789 470 D N 0.235 120.599 120.400 -0.060 0.000 2.813 470 D HA -0.161 4.479 4.640 0.000 0.000 0.218 470 D C 0.352 176.632 176.300 -0.033 0.000 1.240 470 D CA 1.105 55.082 54.000 -0.039 0.000 0.644 470 D CB -0.841 39.946 40.800 -0.021 0.000 0.966 470 D HN 0.187 nan 8.370 nan 0.000 0.398 471 K N 0.260 120.634 120.400 -0.043 0.000 3.062 471 K HA 0.438 4.758 4.320 0.000 0.000 0.214 471 K C 0.006 176.583 176.600 -0.039 0.000 1.349 471 K CA 0.338 56.605 56.287 -0.032 0.000 0.805 471 K CB -0.268 32.217 32.500 -0.026 0.000 1.242 471 K HN 0.365 nan 8.250 nan 0.000 0.527 472 G N 1.691 110.468 108.800 -0.039 0.000 2.250 472 G HA2 -0.043 3.917 3.960 0.000 0.000 0.252 472 G HA3 -0.043 3.917 3.960 0.000 0.000 0.252 472 G C -1.774 173.099 174.900 -0.046 0.000 1.325 472 G CA -0.831 44.246 45.100 -0.038 0.000 1.091 472 G HN 0.049 nan 8.290 nan 0.000 0.476 473 K N 0.513 120.885 120.400 -0.047 0.000 2.164 473 K HA 0.880 5.200 4.320 0.000 0.000 0.258 473 K C 0.129 176.682 176.600 -0.078 0.000 0.951 473 K CA 0.161 56.420 56.287 -0.046 0.000 0.844 473 K CB 1.507 33.993 32.500 -0.025 0.000 1.099 473 K HN 1.351 nan 8.250 nan 0.000 0.435 474 A N 1.148 123.913 122.820 -0.092 0.000 2.532 474 A HA 0.493 4.813 4.320 0.000 0.000 0.290 474 A C 0.372 177.912 177.584 -0.072 0.000 1.143 474 A CA -0.579 51.355 52.037 -0.171 0.000 0.728 474 A CB 0.407 19.212 19.000 -0.324 0.000 1.317 474 A HN 0.945 nan 8.150 nan 0.000 0.414 475 H N 0.521 119.584 119.070 -0.012 0.000 1.501 475 H HA -0.342 4.214 4.556 0.000 0.000 0.102 475 H C 1.663 176.978 175.328 -0.022 0.000 1.215 475 H CA 2.217 58.253 56.048 -0.020 0.000 1.877 475 H CB -0.188 29.560 29.762 -0.024 0.000 2.232 475 H HN 0.805 nan 8.280 nan 0.000 0.950 476 E N 1.330 121.600 120.200 0.117 0.000 2.273 476 E HA -0.182 4.168 4.350 0.000 0.000 0.198 476 E C 0.996 177.615 176.600 0.030 0.000 1.002 476 E CA 1.366 57.795 56.400 0.049 0.000 0.828 476 E CB -0.289 29.430 29.700 0.032 0.000 0.747 476 E HN 0.682 nan 8.360 nan 0.000 0.491 477 E N 0.637 120.856 120.200 0.030 0.000 2.349 477 E HA 0.300 4.650 4.350 0.000 0.000 0.201 477 E C 0.358 176.973 176.600 0.025 0.000 1.087 477 E CA 0.178 56.589 56.400 0.018 0.000 1.128 477 E CB 0.256 29.959 29.700 0.005 0.000 1.188 477 E HN 0.378 nan 8.360 nan 0.000 0.445 478 G N 2.033 110.857 108.800 0.040 0.000 2.584 478 G HA2 -0.322 3.638 3.960 0.000 0.000 0.229 478 G HA3 -0.322 3.638 3.960 0.000 0.000 0.229 478 G C -0.609 174.334 174.900 0.072 0.000 1.320 478 G CA -0.396 44.733 45.100 0.047 0.000 0.891 478 G HN 0.409 nan 8.290 nan 0.000 0.573 479 R N -1.259 119.282 120.500 0.068 0.000 1.527 479 R HA -0.092 4.248 4.340 0.000 0.000 0.409 479 R C -2.797 173.581 176.300 0.129 0.000 1.220 479 R CA 0.442 56.589 56.100 0.077 0.000 0.785 479 R CB -1.254 29.073 30.300 0.044 0.000 2.676 479 R HN 0.814 nan 8.270 nan 0.000 0.498 480 P HA 0.029 nan 4.420 nan 0.000 0.264 480 P C 0.384 177.739 177.300 0.092 0.000 1.193 480 P CA -0.120 63.016 63.100 0.059 0.000 0.763 480 P CB 1.111 32.831 31.700 0.034 0.000 0.810 481 V N 2.621 122.556 119.914 0.034 0.000 2.881 481 V HA 0.476 4.596 4.120 0.000 0.000 0.303 481 V C 0.075 176.178 176.094 0.015 0.000 1.070 481 V CA 0.160 62.473 62.300 0.023 0.000 1.074 481 V CB 1.079 32.781 31.823 -0.201 0.000 1.012 481 V HN 0.835 nan 8.190 nan 0.000 0.482 482 S N 4.661 120.383 115.700 0.036 0.000 2.568 482 S HA 0.519 4.989 4.470 0.000 0.000 0.293 482 S C 0.743 175.346 174.600 0.005 0.000 1.089 482 S CA -0.633 57.576 58.200 0.015 0.000 0.945 482 S CB 1.500 64.715 63.200 0.026 0.000 1.077 482 S HN 0.758 nan 8.310 nan 0.000 0.485 483 I N 1.487 122.055 120.570 -0.003 0.000 2.381 483 I HA -0.245 3.925 4.170 0.000 0.000 0.255 483 I C 2.818 178.939 176.117 0.007 0.000 1.140 483 I CA 1.883 63.181 61.300 -0.004 0.000 1.404 483 I CB -1.085 36.914 38.000 -0.003 0.000 1.075 483 I HN 0.964 nan 8.210 nan 0.000 0.433 484 T N -2.308 112.255 114.554 0.014 0.000 2.821 484 T HA -0.157 4.193 4.350 0.000 0.000 0.267 484 T C 1.481 176.199 174.700 0.029 0.000 1.046 484 T CA 1.285 63.397 62.100 0.020 0.000 1.139 484 T CB -0.383 68.497 68.868 0.020 0.000 0.871 484 T HN 0.220 nan 8.240 nan 0.000 0.454 485 D N 1.443 121.868 120.400 0.042 0.000 2.218 485 D HA 0.059 4.699 4.640 0.000 0.000 0.204 485 D C 0.834 177.162 176.300 0.047 0.000 0.976 485 D CA 0.276 54.318 54.000 0.069 0.000 0.853 485 D CB -0.615 40.260 40.800 0.125 0.000 0.939 485 D HN 0.442 nan 8.370 nan 0.000 0.481 486 L N 1.626 122.859 121.223 0.017 0.000 2.615 486 L HA -0.071 4.269 4.340 0.000 0.000 0.284 486 L C 1.374 178.262 176.870 0.030 0.000 1.237 486 L CA 0.284 55.129 54.840 0.009 0.000 0.905 486 L CB 0.305 42.364 42.059 -0.000 0.000 1.149 486 L HN -0.063 nan 8.230 nan 0.000 0.499 487 R N 1.966 122.491 120.500 0.042 0.000 2.774 487 R HA 0.312 4.652 4.340 0.000 0.000 0.269 487 R C 0.257 176.586 176.300 0.047 0.000 1.068 487 R CA 0.639 56.772 56.100 0.056 0.000 1.180 487 R CB 0.736 31.087 30.300 0.086 0.000 1.077 487 R HN 0.891 nan 8.270 nan 0.000 0.513 488 G N 1.100 109.926 108.800 0.043 0.000 3.285 488 G HA2 -0.228 3.732 3.960 0.000 0.000 0.685 488 G HA3 -0.228 3.732 3.960 0.000 0.000 0.685 488 G C -0.548 174.370 174.900 0.029 0.000 0.938 488 G CA -0.418 44.704 45.100 0.037 0.000 0.778 488 G HN 0.512 nan 8.290 nan 0.000 0.515 489 S N 1.437 117.152 115.700 0.025 0.000 2.571 489 S HA 0.369 4.839 4.470 0.000 0.000 0.297 489 S C 1.792 176.404 174.600 0.020 0.000 1.234 489 S CA 0.739 58.951 58.200 0.021 0.000 1.120 489 S CB 0.824 64.034 63.200 0.017 0.000 0.923 489 S HN 2.213 nan 8.310 nan 0.000 0.504 490 G N 2.955 111.766 108.800 0.019 0.000 2.093 490 G HA2 -0.153 3.807 3.960 0.000 0.000 0.268 490 G HA3 -0.153 3.807 3.960 0.000 0.000 0.268 490 G C 0.943 175.854 174.900 0.018 0.000 0.697 490 G CA 0.452 45.562 45.100 0.018 0.000 0.827 490 G HN 0.888 nan 8.290 nan 0.000 0.445 491 A N -0.137 122.696 122.820 0.021 0.000 1.956 491 A HA 0.288 4.608 4.320 0.000 0.000 0.212 491 A C 2.238 179.837 177.584 0.025 0.000 1.188 491 A CA 1.379 53.430 52.037 0.022 0.000 0.675 491 A CB -0.051 18.964 19.000 0.024 0.000 0.845 491 A HN 0.740 nan 8.150 nan 0.000 0.455 492 L N -0.016 121.223 121.223 0.026 0.000 2.240 492 L HA 0.110 4.450 4.340 0.000 0.000 0.211 492 L C 2.052 178.935 176.870 0.022 0.000 1.106 492 L CA 1.744 56.600 54.840 0.028 0.000 0.793 492 L CB -1.231 40.846 42.059 0.031 0.000 0.927 492 L HN 0.489 nan 8.230 nan 0.000 0.446 493 R N -0.183 120.328 120.500 0.018 0.000 2.377 493 R HA -0.079 4.261 4.340 0.000 0.000 0.207 493 R C 1.524 177.834 176.300 0.016 0.000 1.075 493 R CA 1.227 57.336 56.100 0.014 0.000 1.035 493 R CB -0.203 30.103 30.300 0.011 0.000 0.857 493 R HN 0.598 nan 8.270 nan 0.000 0.475 494 Q N -0.664 119.147 119.800 0.019 0.000 2.644 494 Q HA 0.137 4.477 4.340 0.000 0.000 0.220 494 Q C 1.638 177.652 176.000 0.024 0.000 0.866 494 Q CA -0.312 55.503 55.803 0.020 0.000 0.915 494 Q CB 0.183 28.932 28.738 0.019 0.000 1.191 494 Q HN 0.129 nan 8.270 nan 0.000 0.641 495 L N 1.617 122.856 121.223 0.026 0.000 2.079 495 L HA -0.028 4.312 4.340 0.000 0.000 0.210 495 L C 1.351 178.241 176.870 0.032 0.000 1.081 495 L CA 1.310 56.168 54.840 0.030 0.000 0.752 495 L CB -1.320 40.759 42.059 0.032 0.000 0.896 495 L HN 0.160 nan 8.230 nan 0.000 0.433 496 S N -0.829 114.891 115.700 0.033 0.000 2.580 496 S HA 0.106 4.576 4.470 0.000 0.000 0.274 496 S C 0.806 175.429 174.600 0.039 0.000 1.329 496 S CA -0.679 57.543 58.200 0.037 0.000 1.036 496 S CB 1.336 64.558 63.200 0.037 0.000 0.919 496 S HN 0.191 nan 8.310 nan 0.000 0.515 497 D N 1.558 121.985 120.400 0.046 0.000 2.162 497 D HA 0.077 4.717 4.640 0.000 0.000 0.205 497 D C 0.184 176.524 176.300 0.066 0.000 0.964 497 D CA 1.145 55.180 54.000 0.059 0.000 0.847 497 D CB -0.079 40.757 40.800 0.061 0.000 0.988 497 D HN 0.592 nan 8.370 nan 0.000 0.480 498 T N 1.287 115.881 114.554 0.068 0.000 2.886 498 T HA 0.474 4.824 4.350 0.000 0.000 0.292 498 T C -0.282 174.437 174.700 0.032 0.000 1.012 498 T CA -0.563 61.574 62.100 0.061 0.000 0.982 498 T CB 2.185 71.114 68.868 0.102 0.000 1.018 498 T HN -0.138 nan 8.240 nan 0.000 0.451 499 I N 4.519 125.086 120.570 -0.005 0.000 2.420 499 I HA 0.372 4.542 4.170 0.000 0.000 0.282 499 I C -0.628 175.433 176.117 -0.094 0.000 1.019 499 I CA -0.738 60.540 61.300 -0.037 0.000 1.130 499 I CB 1.334 39.313 38.000 -0.034 0.000 1.262 499 I HN 0.464 nan 8.210 nan 0.000 0.454 500 I N 5.167 125.654 120.570 -0.138 0.000 2.315 500 I HA 0.459 4.629 4.170 0.000 0.000 0.291 500 I C 0.616 176.571 176.117 -0.269 0.000 1.006 500 I CA -0.409 60.742 61.300 -0.248 0.000 1.265 500 I CB 1.361 39.140 38.000 -0.370 0.000 1.387 500 I HN 0.533 nan 8.210 nan 0.000 0.475 501 A N 7.626 130.292 122.820 -0.257 0.000 2.303 501 A HA 0.759 5.079 4.320 0.000 0.000 0.320 501 A C -0.742 176.673 177.584 -0.282 0.000 1.192 501 A CA -0.499 51.389 52.037 -0.248 0.000 0.821 501 A CB 0.877 19.765 19.000 -0.188 0.000 1.188 501 A HN 0.580 nan 8.150 nan 0.000 0.492 502 L N 2.463 123.510 121.223 -0.293 0.000 2.272 502 L HA 0.459 4.799 4.340 0.000 0.000 0.289 502 L C 0.130 176.887 176.870 -0.189 0.000 1.032 502 L CA 0.443 55.125 54.840 -0.264 0.000 0.810 502 L CB 1.441 43.325 42.059 -0.290 0.000 1.205 502 L HN 0.778 nan 8.230 nan 0.000 0.422 503 E N 4.232 124.349 120.200 -0.138 0.000 2.256 503 E HA 0.839 5.189 4.350 0.000 0.000 0.267 503 E C -0.963 175.612 176.600 -0.042 0.000 0.892 503 E CA -1.000 55.351 56.400 -0.082 0.000 0.775 503 E CB 2.717 32.385 29.700 -0.053 0.000 1.207 503 E HN 0.497 nan 8.360 nan 0.000 0.420 504 R N 1.072 121.559 120.500 -0.021 0.000 2.753 504 R HA 0.264 4.604 4.340 0.000 0.000 0.272 504 R C -1.714 174.585 176.300 -0.002 0.000 1.034 504 R CA -0.866 55.227 56.100 -0.012 0.000 0.869 504 R CB 0.824 31.109 30.300 -0.025 0.000 1.264 504 R HN 0.501 nan 8.270 nan 0.000 0.481 505 N N 2.048 120.746 118.700 -0.004 0.000 2.816 505 N HA 0.032 4.772 4.740 0.000 0.000 0.236 505 N C 0.159 175.666 175.510 -0.005 0.000 1.076 505 N CA -0.412 52.639 53.050 0.002 0.000 0.902 505 N CB 1.210 39.701 38.487 0.007 0.000 1.149 505 N HN 0.760 nan 8.380 nan 0.000 0.506 506 Q N 1.001 120.798 119.800 -0.006 0.000 2.368 506 Q HA -0.181 4.159 4.340 0.000 0.000 0.210 506 Q C 0.392 176.390 176.000 -0.003 0.000 0.982 506 Q CA 1.157 56.955 55.803 -0.009 0.000 0.884 506 Q CB -0.055 28.675 28.738 -0.013 0.000 0.933 506 Q HN 0.464 nan 8.270 nan 0.000 0.460 507 Q N 0.634 120.434 119.800 -0.000 0.000 2.211 507 Q HA 0.279 4.619 4.340 0.000 0.000 0.231 507 Q C -0.125 175.877 176.000 0.002 0.000 0.865 507 Q CA 0.074 55.878 55.803 0.002 0.000 0.997 507 Q CB 0.941 29.681 28.738 0.003 0.000 1.101 507 Q HN 0.444 nan 8.270 nan 0.000 0.468 508 G N -1.264 107.536 108.800 0.000 0.000 2.971 508 G HA2 0.141 4.101 3.960 0.000 0.000 0.235 508 G HA3 0.141 4.101 3.960 0.000 0.000 0.235 508 G C 0.069 174.969 174.900 -0.001 0.000 1.351 508 G CA -0.382 44.718 45.100 0.000 0.000 1.039 508 G HN 0.091 nan 8.290 nan 0.000 0.563 509 D N -0.249 120.150 120.400 -0.002 0.000 2.194 509 D HA -0.006 4.634 4.640 0.000 0.000 0.204 509 D C 0.918 177.213 176.300 -0.009 0.000 0.964 509 D CA 1.105 55.105 54.000 -0.001 0.000 0.846 509 D CB 0.187 40.989 40.800 0.004 0.000 0.962 509 D HN 0.168 nan 8.370 nan 0.000 0.490 510 M N 0.545 120.129 119.600 -0.026 0.000 2.488 510 M HA 0.222 4.702 4.480 0.000 0.000 0.204 510 M C -2.162 174.116 176.300 -0.036 0.000 0.969 510 M CA -1.586 53.691 55.300 -0.040 0.000 0.720 510 M CB 2.331 34.877 32.600 -0.090 0.000 1.427 510 M HN -0.294 nan 8.290 nan 0.000 0.427 511 P HA -0.160 nan 4.420 nan 0.000 0.215 511 P C 0.635 177.933 177.300 -0.003 0.000 1.153 511 P CA 1.596 64.690 63.100 -0.009 0.000 0.853 511 P CB -0.081 31.619 31.700 -0.000 0.000 0.788 512 N N -0.781 117.934 118.700 0.024 0.000 2.494 512 N HA -0.040 4.700 4.740 0.000 0.000 0.182 512 N C 0.441 175.985 175.510 0.056 0.000 1.076 512 N CA 0.170 53.262 53.050 0.070 0.000 0.908 512 N CB -1.182 37.392 38.487 0.146 0.000 0.967 512 N HN 0.140 nan 8.380 nan 0.000 0.449 513 L N 1.060 122.279 121.223 -0.007 0.000 2.410 513 L HA 0.338 4.678 4.340 0.000 0.000 0.273 513 L C -0.349 176.514 176.870 -0.011 0.000 1.144 513 L CA -0.407 54.406 54.840 -0.045 0.000 0.863 513 L CB 0.805 42.746 42.059 -0.197 0.000 1.140 513 L HN -0.005 nan 8.230 nan 0.000 0.463 514 V N 7.232 127.174 119.914 0.047 0.000 2.588 514 V HA 0.465 4.585 4.120 0.000 0.000 0.304 514 V C -0.942 175.191 176.094 0.065 0.000 1.042 514 V CA -0.840 61.484 62.300 0.040 0.000 0.877 514 V CB 1.899 33.729 31.823 0.012 0.000 0.996 514 V HN 0.846 nan 8.190 nan 0.000 0.425 515 L N 7.162 128.393 121.223 0.014 0.000 2.292 515 L HA 0.684 5.024 4.340 0.000 0.000 0.284 515 L C -0.863 175.878 176.870 -0.215 0.000 1.065 515 L CA -0.279 54.468 54.840 -0.155 0.000 0.806 515 L CB 1.584 43.604 42.059 -0.066 0.000 1.175 515 L HN 0.593 nan 8.230 nan 0.000 0.431 516 V N 6.136 125.874 119.914 -0.295 0.000 2.370 516 V HA 0.483 4.603 4.120 0.000 0.000 0.279 516 V C 0.012 175.958 176.094 -0.247 0.000 1.029 516 V CA -0.531 61.611 62.300 -0.264 0.000 0.870 516 V CB 1.306 32.989 31.823 -0.233 0.000 0.984 516 V HN 0.790 nan 8.190 nan 0.000 0.451 517 R N 4.285 124.654 120.500 -0.219 0.000 2.534 517 R HA 0.590 4.930 4.340 0.000 0.000 0.301 517 R C -1.501 174.705 176.300 -0.156 0.000 0.961 517 R CA -0.856 55.143 56.100 -0.168 0.000 0.871 517 R CB 1.492 31.712 30.300 -0.133 0.000 1.170 517 R HN 0.559 nan 8.270 nan 0.000 0.446 518 I N 5.548 126.046 120.570 -0.121 0.000 2.301 518 I HA 0.058 4.228 4.170 0.000 0.000 0.292 518 I C 0.753 176.828 176.117 -0.069 0.000 1.046 518 I CA -0.168 61.073 61.300 -0.099 0.000 1.282 518 I CB 1.474 39.433 38.000 -0.069 0.000 1.409 518 I HN 0.721 nan 8.210 nan 0.000 0.484 519 L N 5.915 127.097 121.223 -0.069 0.000 2.341 519 L HA 0.165 4.505 4.340 0.000 0.000 0.214 519 L C 0.701 177.556 176.870 -0.025 0.000 1.115 519 L CA 0.902 55.713 54.840 -0.048 0.000 0.820 519 L CB -0.684 41.343 42.059 -0.054 0.000 0.944 519 L HN 0.662 nan 8.230 nan 0.000 0.452 520 K N -1.615 118.774 120.400 -0.019 0.000 2.622 520 K HA 0.213 4.533 4.320 0.000 0.000 0.263 520 K C -1.935 174.677 176.600 0.020 0.000 0.947 520 K CA -0.564 55.724 56.287 0.003 0.000 0.885 520 K CB 0.687 33.191 32.500 0.007 0.000 1.362 520 K HN -0.212 nan 8.250 nan 0.000 0.413 521 C N 5.817 125.140 119.300 0.039 0.000 2.789 521 C HA 0.411 4.871 4.460 0.000 0.000 0.324 521 C C 1.469 176.515 174.990 0.093 0.000 1.042 521 C CA -0.595 58.468 59.018 0.075 0.000 1.396 521 C CB 0.424 28.215 27.740 0.085 0.000 1.870 521 C HN 1.144 nan 8.230 nan 0.000 0.470 522 R N 2.082 122.643 120.500 0.102 0.000 2.097 522 R HA -0.159 4.181 4.340 0.000 0.000 0.236 522 R C 1.720 178.096 176.300 0.127 0.000 1.135 522 R CA 2.318 58.477 56.100 0.098 0.000 0.934 522 R CB -0.414 29.948 30.300 0.102 0.000 0.846 522 R HN 0.780 nan 8.270 nan 0.000 0.431 523 F N 0.805 120.768 119.950 0.022 0.000 2.063 523 F HA -0.300 4.227 4.527 0.000 0.000 0.298 523 F C 2.630 178.443 175.800 0.021 0.000 1.109 523 F CA 2.542 60.555 58.000 0.022 0.000 1.212 523 F CB -0.521 38.495 39.000 0.026 0.000 0.973 523 F HN 0.245 nan 8.300 nan 0.000 0.480 524 T N -3.360 111.298 114.554 0.174 0.000 3.044 524 T HA 0.280 4.630 4.350 0.000 0.000 0.255 524 T C 1.801 176.511 174.700 0.017 0.000 1.073 524 T CA 0.740 62.877 62.100 0.063 0.000 1.125 524 T CB -0.156 68.795 68.868 0.138 0.000 0.908 524 T HN 0.703 nan 8.240 nan 0.000 0.480 525 G N 1.589 110.409 108.800 0.034 0.000 2.168 525 G HA2 -0.244 3.716 3.960 0.000 0.000 0.263 525 G HA3 -0.244 3.716 3.960 0.000 0.000 0.263 525 G C -0.132 174.778 174.900 0.017 0.000 0.977 525 G CA 0.305 45.414 45.100 0.015 0.000 0.659 525 G HN 0.746 nan 8.290 nan 0.000 0.533 526 D N 1.592 122.010 120.400 0.030 0.000 2.441 526 D HA 0.510 5.150 4.640 0.000 0.000 0.221 526 D C 1.170 177.482 176.300 0.019 0.000 1.156 526 D CA 0.623 54.638 54.000 0.025 0.000 0.896 526 D CB 0.135 40.958 40.800 0.037 0.000 1.028 526 D HN 0.435 nan 8.370 nan 0.000 0.509 527 T N 0.050 114.608 114.554 0.007 0.000 2.889 527 T HA 0.864 5.214 4.350 0.000 0.000 0.278 527 T C 0.748 175.440 174.700 -0.014 0.000 0.995 527 T CA -0.040 62.056 62.100 -0.005 0.000 0.966 527 T CB 1.469 70.333 68.868 -0.007 0.000 1.237 527 T HN 0.585 nan 8.240 nan 0.000 0.591 528 G N -0.118 108.666 108.800 -0.027 0.000 2.466 528 G HA2 0.004 3.964 3.960 0.000 0.000 0.316 528 G HA3 0.004 3.964 3.960 0.000 0.000 0.316 528 G C -0.713 174.152 174.900 -0.058 0.000 1.270 528 G CA -0.605 44.475 45.100 -0.033 0.000 0.982 528 G HN 1.010 nan 8.290 nan 0.000 0.506 529 I N 1.987 122.520 120.570 -0.062 0.000 2.517 529 I HA 0.337 4.507 4.170 0.000 0.000 0.285 529 I C 1.768 177.819 176.117 -0.110 0.000 1.106 529 I CA 0.428 61.660 61.300 -0.112 0.000 1.402 529 I CB 1.127 39.055 38.000 -0.119 0.000 1.399 529 I HN 0.883 nan 8.210 nan 0.000 0.535 530 A N 5.438 128.172 122.820 -0.143 0.000 1.855 530 A HA 0.453 4.773 4.320 0.000 0.000 0.213 530 A C 1.093 178.613 177.584 -0.106 0.000 1.195 530 A CA 1.215 53.190 52.037 -0.103 0.000 0.610 530 A CB -0.258 18.674 19.000 -0.112 0.000 0.837 530 A HN 0.904 nan 8.150 nan 0.000 0.444 531 G N -3.388 105.280 108.800 -0.220 0.000 2.327 531 G HA2 0.430 4.390 3.960 0.000 0.000 0.291 531 G HA3 0.430 4.390 3.960 0.000 0.000 0.291 531 G C -1.464 173.195 174.900 -0.402 0.000 1.290 531 G CA -0.631 44.342 45.100 -0.212 0.000 0.857 531 G HN 0.237 nan 8.290 nan 0.000 0.520 532 Y N -0.511 119.836 120.300 0.079 0.000 2.567 532 Y HA 0.869 5.419 4.550 0.000 0.000 0.333 532 Y C 0.872 176.808 175.900 0.060 0.000 1.106 532 Y CA -0.790 57.348 58.100 0.064 0.000 1.157 532 Y CB 2.058 40.574 38.460 0.093 0.000 1.277 532 Y HN 0.494 nan 8.280 nan 0.000 0.490 533 M N 0.841 120.563 119.600 0.203 0.000 2.575 533 M HA 0.459 4.939 4.480 0.000 0.000 0.284 533 M C -1.526 174.853 176.300 0.132 0.000 1.253 533 M CA -0.758 54.635 55.300 0.155 0.000 0.861 533 M CB 3.207 35.896 32.600 0.149 0.000 1.733 533 M HN 0.588 nan 8.290 nan 0.000 0.462 534 E N 0.743 121.017 120.200 0.123 0.000 2.266 534 E HA 0.337 4.687 4.350 0.000 0.000 0.268 534 E C -1.998 174.690 176.600 0.147 0.000 0.879 534 E CA -0.747 55.719 56.400 0.110 0.000 0.762 534 E CB 3.161 32.901 29.700 0.066 0.000 1.199 534 E HN 0.521 nan 8.360 nan 0.000 0.422 535 Y N 2.434 122.760 120.300 0.043 0.000 2.350 535 Y HA 0.141 4.691 4.550 0.000 0.000 0.340 535 Y C -0.066 175.864 175.900 0.051 0.000 1.006 535 Y CA -0.426 57.705 58.100 0.051 0.000 1.166 535 Y CB 0.578 39.057 38.460 0.032 0.000 1.168 535 Y HN 0.508 nan 8.280 nan 0.000 0.502 536 N N 5.626 124.071 118.700 -0.424 0.000 2.415 536 N HA 0.060 4.800 4.740 0.000 0.000 0.250 536 N C 0.640 175.909 175.510 -0.402 0.000 1.127 536 N CA -0.156 52.725 53.050 -0.282 0.000 0.945 536 N CB 0.461 38.842 38.487 -0.176 0.000 1.196 536 N HN 0.725 nan 8.380 nan 0.000 0.499 537 K N 1.315 121.643 120.400 -0.121 0.000 2.360 537 K HA -0.139 4.181 4.320 0.000 0.000 0.201 537 K C 0.950 177.546 176.600 -0.008 0.000 1.046 537 K CA 0.858 57.161 56.287 0.026 0.000 0.940 537 K CB 0.226 32.792 32.500 0.110 0.000 0.748 537 K HN 0.611 nan 8.250 nan 0.000 0.465 538 E N -0.469 119.704 120.200 -0.044 0.000 2.075 538 E HA -0.064 4.286 4.350 0.000 0.000 0.190 538 E C 2.022 178.611 176.600 -0.018 0.000 0.969 538 E CA 1.510 57.899 56.400 -0.018 0.000 0.815 538 E CB 0.070 29.759 29.700 -0.018 0.000 0.776 538 E HN 0.396 nan 8.360 nan 0.000 0.457 539 T N -3.479 111.051 114.554 -0.041 0.000 3.037 539 T HA 0.250 4.600 4.350 0.000 0.000 0.251 539 T C 1.491 176.238 174.700 0.077 0.000 1.079 539 T CA 0.856 62.978 62.100 0.038 0.000 1.067 539 T CB 0.465 69.356 68.868 0.039 0.000 0.948 539 T HN 0.221 nan 8.240 nan 0.000 0.496 540 G N 0.467 109.173 108.800 -0.158 0.000 2.162 540 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 540 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 540 G C -0.209 174.498 174.900 -0.322 0.000 0.976 540 G CA -0.094 44.835 45.100 -0.285 0.000 0.655 540 G HN 0.566 nan 8.290 nan 0.000 0.533 541 W N -0.782 120.296 121.300 -0.370 0.000 2.381 541 W HA 0.710 5.370 4.660 0.000 0.000 0.329 541 W C 0.188 176.595 176.519 -0.187 0.000 1.157 541 W CA -1.071 56.150 57.345 -0.207 0.000 1.240 541 W CB 0.881 30.250 29.460 -0.151 0.000 1.199 541 W HN -0.005 nan 8.180 nan 0.000 0.579 542 L N 3.772 125.102 121.223 0.178 0.000 2.328 542 L HA 0.215 4.555 4.340 0.000 0.000 0.280 542 L C -0.023 176.976 176.870 0.215 0.000 1.111 542 L CA -0.491 54.471 54.840 0.203 0.000 0.909 542 L CB -0.809 41.376 42.059 0.210 0.000 1.277 542 L HN 0.370 nan 8.230 nan 0.000 0.433 543 E N 5.552 125.848 120.200 0.161 0.000 2.313 543 E HA 0.320 4.670 4.350 0.000 0.000 0.272 543 E C -2.144 174.527 176.600 0.119 0.000 1.038 543 E CA -1.741 54.733 56.400 0.123 0.000 0.863 543 E CB 0.582 30.319 29.700 0.061 0.000 1.060 543 E HN 0.368 nan 8.360 nan 0.000 0.402 544 P HA -0.027 nan 4.420 nan 0.000 0.272 544 P C -0.727 176.639 177.300 0.110 0.000 1.230 544 P CA -0.142 63.028 63.100 0.116 0.000 0.788 544 P CB 1.146 32.907 31.700 0.102 0.000 0.949 545 S N 0.167 115.951 115.700 0.141 0.000 2.570 545 S HA 0.502 4.972 4.470 0.000 0.000 0.286 545 S C -0.730 173.972 174.600 0.170 0.000 1.099 545 S CA -0.616 57.668 58.200 0.140 0.000 0.913 545 S CB 0.799 64.084 63.200 0.140 0.000 1.085 545 S HN 0.459 nan 8.310 nan 0.000 0.480 546 S N 3.463 119.244 115.700 0.134 0.000 2.423 546 S HA 0.678 5.148 4.470 0.000 0.000 0.317 546 S C -0.848 173.836 174.600 0.140 0.000 1.065 546 S CA -0.482 57.791 58.200 0.121 0.000 1.111 546 S CB 0.258 63.502 63.200 0.073 0.000 0.968 546 S HN 0.775 nan 8.310 nan 0.000 0.474 547 Y N 1.789 122.050 120.300 -0.064 0.000 2.689 547 Y HA 0.641 5.191 4.550 0.000 0.000 0.333 547 Y C -1.657 174.069 175.900 -0.290 0.000 1.208 547 Y CA -0.412 57.545 58.100 -0.239 0.000 1.055 547 Y CB 1.490 39.691 38.460 -0.431 0.000 1.304 547 Y HN 0.937 nan 8.280 nan 0.000 0.455 548 S N 1.479 116.351 115.700 -1.379 0.000 2.582 548 S HA 0.687 5.157 4.470 0.000 0.000 0.287 548 S C -0.808 173.237 174.600 -0.926 0.000 1.146 548 S CA -0.385 57.323 58.200 -0.819 0.000 0.941 548 S CB 0.880 63.883 63.200 -0.328 0.000 1.115 548 S HN 1.258 nan 8.310 nan 0.000 0.458 549 G N 0.000 108.527 108.800 -0.455 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 44.989 45.100 -0.186 0.000 0.502 549 G HN 0.000 nan 8.290 nan 0.000 0.925