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_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 -0.001 0.000 1.155 262 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 262 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 263 D N 1.405 121.804 120.400 -0.001 0.000 2.469 263 D HA 0.522 5.162 4.640 0.000 0.000 0.251 263 D C 0.478 176.777 176.300 -0.002 0.000 1.173 263 D CA -0.268 53.731 54.000 -0.002 0.000 0.882 263 D CB 1.924 42.723 40.800 -0.002 0.000 1.129 263 D HN 0.511 nan 8.370 nan 0.000 0.549 264 G N 0.753 109.552 108.800 -0.002 0.000 4.165 264 G HA2 0.221 4.181 3.960 0.000 0.000 0.287 264 G HA3 0.221 4.181 3.960 0.000 0.000 0.287 264 G C 0.039 174.936 174.900 -0.004 0.000 1.019 264 G CA -0.077 45.021 45.100 -0.003 0.000 0.806 264 G HN 0.315 nan 8.290 nan 0.000 0.447 265 V N 1.546 121.457 119.914 -0.005 0.000 2.432 265 V HA 0.526 4.646 4.120 0.000 0.000 0.275 265 V C -0.225 175.865 176.094 -0.007 0.000 1.043 265 V CA -0.560 61.736 62.300 -0.007 0.000 0.925 265 V CB 1.469 33.288 31.823 -0.006 0.000 0.985 265 V HN 0.015 nan 8.190 nan 0.000 0.466 266 V N 3.832 123.740 119.914 -0.010 0.000 2.531 266 V HA 0.452 4.572 4.120 0.000 0.000 0.301 266 V C 0.226 176.312 176.094 -0.013 0.000 1.034 266 V CA -0.610 61.684 62.300 -0.011 0.000 0.865 266 V CB 2.004 33.820 31.823 -0.012 0.000 0.995 266 V HN 0.973 nan 8.190 nan 0.000 0.424 267 S N 3.647 119.340 115.700 -0.011 0.000 2.580 267 S HA 0.480 4.950 4.470 0.000 0.000 0.274 267 S C 1.476 176.067 174.600 -0.014 0.000 1.329 267 S CA 0.134 58.327 58.200 -0.012 0.000 1.036 267 S CB 1.619 64.814 63.200 -0.009 0.000 0.919 267 S HN 1.361 nan 8.310 nan 0.000 0.515 268 A N 2.758 125.568 122.820 -0.016 0.000 2.042 268 A HA -0.078 4.242 4.320 0.000 0.000 0.222 268 A C 2.002 179.577 177.584 -0.015 0.000 1.167 268 A CA 1.462 53.488 52.037 -0.019 0.000 0.649 268 A CB -0.882 18.107 19.000 -0.018 0.000 0.809 268 A HN 0.890 nan 8.150 nan 0.000 0.457 269 L N -0.081 121.135 121.223 -0.011 0.000 2.131 269 L HA -0.085 4.255 4.340 0.000 0.000 0.206 269 L C 2.263 179.128 176.870 -0.008 0.000 1.087 269 L CA 1.300 56.135 54.840 -0.009 0.000 0.767 269 L CB -0.162 41.893 42.059 -0.007 0.000 0.917 269 L HN 0.519 nan 8.230 nan 0.000 0.441 270 S N -0.833 114.862 115.700 -0.008 0.000 2.754 270 S HA 0.119 4.589 4.470 0.000 0.000 0.223 270 S C 1.232 175.827 174.600 -0.007 0.000 0.951 270 S CA 0.095 58.291 58.200 -0.006 0.000 0.954 270 S CB -0.178 63.018 63.200 -0.006 0.000 0.780 270 S HN 0.350 nan 8.310 nan 0.000 0.509 271 L N 0.413 121.630 121.223 -0.010 0.000 2.766 271 L HA 0.340 4.680 4.340 0.000 0.000 0.242 271 L C 2.401 179.266 176.870 -0.009 0.000 1.136 271 L CA -0.219 54.613 54.840 -0.013 0.000 0.933 271 L CB -0.159 41.886 42.059 -0.024 0.000 1.241 271 L HN 0.299 nan 8.230 nan 0.000 0.522 272 R N 1.371 121.868 120.500 -0.005 0.000 2.159 272 R HA -0.248 4.092 4.340 0.000 0.000 0.249 272 R C 1.582 177.886 176.300 0.008 0.000 1.136 272 R CA 2.209 58.309 56.100 0.000 0.000 0.951 272 R CB -0.051 30.250 30.300 0.002 0.000 0.876 272 R HN 0.260 nan 8.270 nan 0.000 0.440 273 E N 0.072 120.278 120.200 0.009 0.000 2.347 273 E HA -0.088 4.262 4.350 0.000 0.000 0.196 273 E C 2.004 178.619 176.600 0.024 0.000 1.008 273 E CA 0.600 57.010 56.400 0.015 0.000 0.852 273 E CB -0.078 29.629 29.700 0.012 0.000 0.783 273 E HN 0.452 nan 8.360 nan 0.000 0.505 274 R N 0.126 120.636 120.500 0.017 0.000 2.193 274 R HA 0.105 4.445 4.340 0.000 0.000 0.213 274 R C 2.221 178.545 176.300 0.040 0.000 1.055 274 R CA 0.469 56.583 56.100 0.023 0.000 0.995 274 R CB 0.015 30.317 30.300 0.002 0.000 0.893 274 R HN 0.229 nan 8.270 nan 0.000 0.459 275 I N -0.133 120.454 120.570 0.027 0.000 2.429 275 I HA -0.136 4.034 4.170 0.000 0.000 0.247 275 I C 2.709 178.893 176.117 0.111 0.000 1.099 275 I CA 0.508 61.833 61.300 0.041 0.000 1.422 275 I CB -0.283 37.718 38.000 0.003 0.000 1.112 275 I HN 0.029 nan 8.210 nan 0.000 0.430 276 R N 1.353 121.892 120.500 0.065 0.000 2.097 276 R HA -0.253 4.087 4.340 0.000 0.000 0.236 276 R C 2.338 178.675 176.300 0.061 0.000 1.135 276 R CA 1.963 58.096 56.100 0.055 0.000 0.934 276 R CB -0.297 30.023 30.300 0.032 0.000 0.846 276 R HN 0.171 nan 8.270 nan 0.000 0.431 277 E N -0.293 119.942 120.200 0.059 0.000 2.171 277 E HA -0.241 4.109 4.350 0.000 0.000 0.197 277 E C 1.690 178.327 176.600 0.062 0.000 0.997 277 E CA 1.690 58.118 56.400 0.047 0.000 0.810 277 E CB -0.218 29.507 29.700 0.043 0.000 0.738 277 E HN 0.541 nan 8.360 nan 0.000 0.467 278 H N 0.222 119.293 119.070 0.002 0.000 2.260 278 H HA 0.004 4.560 4.556 0.000 0.000 0.304 278 H C 2.335 177.667 175.328 0.008 0.000 1.059 278 H CA 1.958 58.009 56.048 0.005 0.000 1.305 278 H CB -0.492 29.273 29.762 0.004 0.000 1.388 278 H HN 0.024 nan 8.280 nan 0.000 0.496 279 L N 0.845 122.131 121.223 0.105 0.000 2.151 279 L HA -0.183 4.157 4.340 0.000 0.000 0.215 279 L C 1.110 177.957 176.870 -0.039 0.000 1.084 279 L CA 1.095 55.958 54.840 0.037 0.000 0.764 279 L CB -0.837 41.279 42.059 0.095 0.000 0.891 279 L HN 0.348 nan 8.230 nan 0.000 0.435 280 S N -1.366 114.315 115.700 -0.031 0.000 2.525 280 S HA 0.325 4.795 4.470 0.000 0.000 0.278 280 S C 0.603 175.167 174.600 -0.060 0.000 1.234 280 S CA -0.369 57.810 58.200 -0.034 0.000 1.058 280 S CB 1.673 64.865 63.200 -0.013 0.000 0.983 280 S HN 0.211 nan 8.310 nan 0.000 0.495 281 S N 0.327 115.994 115.700 -0.055 0.000 3.550 281 S HA -0.175 4.295 4.470 0.000 0.000 0.372 281 S C -0.259 174.287 174.600 -0.090 0.000 0.966 281 S CA 1.285 59.447 58.200 -0.062 0.000 1.229 281 S CB -1.678 61.492 63.200 -0.049 0.000 0.917 281 S HN 1.065 nan 8.310 nan 0.000 0.496 282 E N 0.794 120.927 120.200 -0.112 0.000 2.279 282 E HA 0.508 4.858 4.350 0.000 0.000 0.252 282 E C -0.790 175.756 176.600 -0.090 0.000 0.894 282 E CA -0.551 55.761 56.400 -0.147 0.000 0.785 282 E CB 0.888 30.408 29.700 -0.299 0.000 1.237 282 E HN 0.355 nan 8.360 nan 0.000 0.418 283 E N 2.358 122.508 120.200 -0.084 0.000 2.194 283 E HA 0.169 4.519 4.350 0.000 0.000 0.284 283 E C 0.123 176.653 176.600 -0.116 0.000 1.035 283 E CA -0.034 56.311 56.400 -0.092 0.000 0.836 283 E CB 1.222 30.851 29.700 -0.118 0.000 1.070 283 E HN 0.582 nan 8.360 nan 0.000 0.401 284 S N 2.906 118.546 115.700 -0.101 0.000 2.497 284 S HA 0.114 4.584 4.470 0.000 0.000 0.218 284 S C 0.252 174.611 174.600 -0.402 0.000 1.023 284 S CA -0.196 57.871 58.200 -0.221 0.000 0.913 284 S CB 0.628 63.972 63.200 0.241 0.000 0.800 284 S HN 0.209 nan 8.310 nan 0.000 0.505 285 V N 1.198 120.982 119.914 -0.216 0.000 2.540 285 V HA 0.823 4.943 4.120 0.000 0.000 0.302 285 V C 0.169 176.149 176.094 -0.190 0.000 1.035 285 V CA -0.029 62.160 62.300 -0.185 0.000 0.873 285 V CB 1.037 32.807 31.823 -0.089 0.000 0.992 285 V HN 0.473 nan 8.190 nan 0.000 0.428 286 G N 3.222 111.889 108.800 -0.222 0.000 2.658 286 G HA2 0.538 4.498 3.960 0.000 0.000 0.301 286 G HA3 0.538 4.498 3.960 0.000 0.000 0.301 286 G C -1.381 173.331 174.900 -0.314 0.000 1.481 286 G CA -0.853 44.103 45.100 -0.239 0.000 0.931 286 G HN 0.780 nan 8.290 nan 0.000 0.573 287 L N 0.407 121.447 121.223 -0.306 0.000 3.291 287 L HA -0.166 4.174 4.340 0.000 0.000 0.659 287 L C 0.055 176.755 176.870 -0.284 0.000 1.042 287 L CA 0.081 54.683 54.840 -0.395 0.000 1.256 287 L CB -0.954 40.618 42.059 -0.812 0.000 1.596 287 L HN 0.615 nan 8.230 nan 0.000 0.819 288 L N 4.227 125.409 121.223 -0.068 0.000 2.315 288 L HA 0.372 4.712 4.340 0.000 0.000 0.283 288 L C 0.715 177.657 176.870 0.120 0.000 1.089 288 L CA -0.206 54.629 54.840 -0.009 0.000 0.833 288 L CB 0.160 42.248 42.059 0.050 0.000 1.170 288 L HN 0.173 nan 8.230 nan 0.000 0.442 289 F N 1.216 121.323 119.950 0.261 0.000 2.589 289 F HA 0.050 4.577 4.527 0.000 0.000 0.352 289 F C 1.151 176.980 175.800 0.048 0.000 1.168 289 F CA 0.494 58.596 58.000 0.170 0.000 1.353 289 F CB 0.323 39.445 39.000 0.204 0.000 1.116 289 F HN 0.390 nan 8.300 nan 0.000 0.608 290 S N 0.068 115.816 115.700 0.080 0.000 2.473 290 S HA 0.609 5.079 4.470 0.000 0.000 0.307 290 S C 0.492 175.105 174.600 0.021 0.000 1.094 290 S CA 0.155 58.375 58.200 0.032 0.000 1.070 290 S CB 1.152 64.328 63.200 -0.039 0.000 1.019 290 S HN 1.013 nan 8.310 nan 0.000 0.480 291 G N 1.829 110.703 108.800 0.124 0.000 2.551 291 G HA2 -0.082 3.878 3.960 0.000 0.000 0.186 291 G HA3 -0.082 3.878 3.960 0.000 0.000 0.186 291 G C -0.016 174.995 174.900 0.184 0.000 1.002 291 G CA 0.059 45.259 45.100 0.167 0.000 0.723 291 G HN 1.496 nan 8.290 nan 0.000 0.481 292 C N 2.135 121.542 119.300 0.180 0.000 3.122 292 C HA 0.575 5.035 4.460 0.000 0.000 0.415 292 C C 0.507 175.586 174.990 0.149 0.000 1.033 292 C CA 0.556 59.666 59.018 0.153 0.000 1.262 292 C CB -0.162 27.664 27.740 0.144 0.000 1.641 292 C HN 1.451 nan 8.230 nan 0.000 0.540 293 T N 2.455 117.084 114.554 0.125 0.000 2.940 293 T HA 0.513 4.863 4.350 0.000 0.000 0.309 293 T C 1.333 176.099 174.700 0.111 0.000 1.056 293 T CA 0.985 63.156 62.100 0.119 0.000 1.137 293 T CB 1.350 70.273 68.868 0.093 0.000 0.976 293 T HN 2.641 nan 8.240 nan 0.000 0.547 294 G N 2.166 111.034 108.800 0.114 0.000 2.541 294 G HA2 -0.218 3.742 3.960 0.000 0.000 0.201 294 G HA3 -0.218 3.742 3.960 0.000 0.000 0.201 294 G C 0.680 175.634 174.900 0.089 0.000 1.026 294 G CA 0.051 45.205 45.100 0.089 0.000 0.687 294 G HN 0.689 nan 8.290 nan 0.000 0.492 295 I N 2.082 122.718 120.570 0.111 0.000 2.493 295 I HA 0.054 4.224 4.170 0.000 0.000 0.254 295 I C 2.169 178.412 176.117 0.210 0.000 1.160 295 I CA 1.852 63.203 61.300 0.085 0.000 1.445 295 I CB -0.303 37.739 38.000 0.070 0.000 1.086 295 I HN 0.440 nan 8.210 nan 0.000 0.433 296 N N -0.053 118.790 118.700 0.239 0.000 2.278 296 N HA -0.121 4.619 4.740 0.000 0.000 0.181 296 N C 1.226 176.823 175.510 0.145 0.000 1.023 296 N CA 0.769 53.955 53.050 0.227 0.000 0.862 296 N CB 0.025 38.627 38.487 0.191 0.000 1.003 296 N HN 0.173 nan 8.380 nan 0.000 0.431 297 D N 0.861 121.329 120.400 0.114 0.000 2.265 297 D HA -0.113 4.527 4.640 0.000 0.000 0.208 297 D C 1.408 177.761 176.300 0.087 0.000 0.977 297 D CA 1.182 55.235 54.000 0.088 0.000 0.871 297 D CB 0.085 40.929 40.800 0.074 0.000 0.925 297 D HN 0.252 nan 8.370 nan 0.000 0.485 298 K N -0.898 119.557 120.400 0.092 0.000 2.276 298 K HA 0.051 4.371 4.320 0.000 0.000 0.198 298 K C 1.669 178.336 176.600 0.112 0.000 1.052 298 K CA 0.988 57.324 56.287 0.083 0.000 0.984 298 K CB 0.618 33.149 32.500 0.052 0.000 0.836 298 K HN 0.182 nan 8.250 nan 0.000 0.490 299 T N -2.051 112.589 114.554 0.143 0.000 3.003 299 T HA 0.222 4.572 4.350 0.000 0.000 0.261 299 T C 0.726 175.518 174.700 0.154 0.000 1.003 299 T CA -0.327 61.879 62.100 0.177 0.000 0.917 299 T CB 0.058 69.060 68.868 0.223 0.000 1.084 299 T HN 0.139 nan 8.240 nan 0.000 0.522 300 L N 1.225 122.525 121.223 0.128 0.000 3.634 300 L HA -0.164 4.176 4.340 0.000 0.000 0.423 300 L C 1.055 177.907 176.870 -0.030 0.000 1.253 300 L CA 0.341 55.205 54.840 0.039 0.000 0.885 300 L CB -2.238 39.816 42.059 -0.009 0.000 1.789 300 L HN 0.962 nan 8.230 nan 0.000 0.904 301 G N -1.017 107.826 108.800 0.072 0.000 2.750 301 G HA2 0.036 3.996 3.960 0.000 0.000 0.228 301 G HA3 0.036 3.996 3.960 0.000 0.000 0.228 301 G C -0.026 174.759 174.900 -0.192 0.000 1.367 301 G CA -0.097 44.903 45.100 -0.167 0.000 0.871 301 G HN 1.389 nan 8.290 nan 0.000 0.560 302 A N 0.277 122.795 122.820 -0.503 0.000 2.252 302 A HA 0.767 5.087 4.320 0.000 0.000 0.309 302 A C 0.620 178.022 177.584 -0.302 0.000 1.285 302 A CA 0.080 51.949 52.037 -0.279 0.000 0.900 302 A CB 0.649 19.445 19.000 -0.339 0.000 1.157 302 A HN 0.851 nan 8.150 nan 0.000 0.536 303 R N 1.274 121.636 120.500 -0.231 0.000 2.615 303 R HA 0.477 4.817 4.340 0.000 0.000 0.270 303 R C 0.967 177.147 176.300 -0.200 0.000 1.081 303 R CA 0.909 56.859 56.100 -0.250 0.000 1.154 303 R CB 0.805 30.954 30.300 -0.252 0.000 1.063 303 R HN 0.818 nan 8.270 nan 0.000 0.519 304 G N -0.491 108.192 108.800 -0.195 0.000 2.467 304 G HA2 0.406 4.366 3.960 0.000 0.000 0.257 304 G HA3 0.406 4.366 3.960 0.000 0.000 0.257 304 G C 0.567 175.387 174.900 -0.134 0.000 1.227 304 G CA -0.035 44.958 45.100 -0.178 0.000 0.835 304 G HN 0.743 nan 8.290 nan 0.000 0.556 305 G N 0.359 109.072 108.800 -0.144 0.000 2.179 305 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 305 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 305 G C 0.265 175.117 174.900 -0.080 0.000 0.977 305 G CA 0.617 45.644 45.100 -0.120 0.000 0.641 305 G HN 0.731 nan 8.290 nan 0.000 0.533 306 E N -0.535 119.620 120.200 -0.074 0.000 2.214 306 E HA 0.542 4.892 4.350 0.000 0.000 0.274 306 E C -0.352 176.239 176.600 -0.014 0.000 0.977 306 E CA -0.765 55.621 56.400 -0.023 0.000 0.827 306 E CB 2.219 31.912 29.700 -0.011 0.000 1.130 306 E HN 0.079 nan 8.360 nan 0.000 0.394 307 V N 4.495 124.421 119.914 0.020 0.000 2.347 307 V HA 0.213 4.333 4.120 0.000 0.000 0.280 307 V C -0.148 175.989 176.094 0.072 0.000 1.021 307 V CA -0.703 61.619 62.300 0.037 0.000 0.847 307 V CB 0.825 32.668 31.823 0.034 0.000 0.990 307 V HN 0.499 nan 8.190 nan 0.000 0.444 308 I N 5.775 126.407 120.570 0.104 0.000 2.325 308 I HA 0.394 4.564 4.170 0.000 0.000 0.291 308 I C -0.004 176.174 176.117 0.102 0.000 1.019 308 I CA -0.576 60.810 61.300 0.144 0.000 1.302 308 I CB 1.193 39.351 38.000 0.265 0.000 1.401 308 I HN 0.574 nan 8.210 nan 0.000 0.485 309 M N 7.774 127.407 119.600 0.055 0.000 2.047 309 M HA 0.376 4.856 4.480 0.000 0.000 0.342 309 M C -1.041 175.241 176.300 -0.029 0.000 1.058 309 M CA -0.395 54.915 55.300 0.017 0.000 0.991 309 M CB 0.987 33.587 32.600 0.000 0.000 1.474 309 M HN 0.266 nan 8.290 nan 0.000 0.419 310 V N 4.165 124.064 119.914 -0.025 0.000 2.370 310 V HA 0.677 4.797 4.120 0.000 0.000 0.283 310 V C -0.026 175.990 176.094 -0.130 0.000 1.023 310 V CA -0.299 61.949 62.300 -0.088 0.000 0.857 310 V CB 1.606 33.423 31.823 -0.010 0.000 0.985 310 V HN 0.853 nan 8.190 nan 0.000 0.443 311 T N 3.326 117.765 114.554 -0.191 0.000 2.883 311 T HA 0.845 5.195 4.350 0.000 0.000 0.296 311 T C -0.725 173.811 174.700 -0.273 0.000 1.117 311 T CA 0.277 62.241 62.100 -0.226 0.000 1.006 311 T CB 1.843 70.600 68.868 -0.186 0.000 1.191 311 T HN 1.150 nan 8.240 nan 0.000 0.508 312 S N 0.760 116.274 115.700 -0.311 0.000 2.688 312 S HA 0.592 5.062 4.470 0.000 0.000 0.266 312 S C 0.104 174.522 174.600 -0.303 0.000 1.061 312 S CA -0.340 57.673 58.200 -0.311 0.000 0.844 312 S CB 0.124 63.166 63.200 -0.262 0.000 1.103 312 S HN 1.248 nan 8.310 nan 0.000 0.471 313 G N 0.744 109.397 108.800 -0.245 0.000 2.716 313 G HA2 0.429 4.389 3.960 0.000 0.000 0.251 313 G HA3 0.429 4.389 3.960 0.000 0.000 0.251 313 G C 0.217 175.068 174.900 -0.081 0.000 1.224 313 G CA 0.164 45.201 45.100 -0.104 0.000 0.891 313 G HN 1.316 nan 8.290 nan 0.000 0.561 314 S N -0.944 114.764 115.700 0.015 0.000 2.558 314 S HA 0.350 4.820 4.470 0.000 0.000 0.288 314 S C 1.728 176.327 174.600 -0.002 0.000 1.318 314 S CA 0.965 59.193 58.200 0.046 0.000 1.056 314 S CB -0.052 63.202 63.200 0.089 0.000 0.853 314 S HN 2.107 nan 8.310 nan 0.000 0.505 315 G N 4.440 113.241 108.800 0.002 0.000 2.352 315 G HA2 -0.308 3.652 3.960 0.000 0.000 0.295 315 G HA3 -0.308 3.652 3.960 0.000 0.000 0.295 315 G C 0.599 175.452 174.900 -0.078 0.000 0.991 315 G CA 1.032 46.115 45.100 -0.030 0.000 0.796 315 G HN 0.741 nan 8.290 nan 0.000 0.511 316 M N -1.063 118.479 119.600 -0.097 0.000 2.541 316 M HA 0.303 4.783 4.480 0.000 0.000 0.252 316 M C 2.069 178.287 176.300 -0.137 0.000 1.125 316 M CA 1.706 56.937 55.300 -0.115 0.000 1.091 316 M CB 0.292 32.825 32.600 -0.112 0.000 1.420 316 M HN 0.739 nan 8.290 nan 0.000 0.486 317 G N -0.735 107.985 108.800 -0.133 0.000 3.259 317 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 317 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 317 G C 0.796 175.662 174.900 -0.056 0.000 0.993 317 G CA -0.072 44.965 45.100 -0.106 0.000 0.836 317 G HN 0.260 nan 8.290 nan 0.000 0.514 318 K N 1.176 121.514 120.400 -0.104 0.000 2.005 318 K HA -0.221 4.099 4.320 0.000 0.000 0.229 318 K C 2.554 179.157 176.600 0.004 0.000 1.050 318 K CA 2.238 58.476 56.287 -0.082 0.000 0.994 318 K CB -0.651 31.745 32.500 -0.174 0.000 0.736 318 K HN 0.245 nan 8.250 nan 0.000 0.448 319 S N 0.268 115.958 115.700 -0.017 0.000 2.381 319 S HA -0.212 4.258 4.470 0.000 0.000 0.230 319 S C 2.082 176.684 174.600 0.003 0.000 1.052 319 S CA 2.178 60.386 58.200 0.012 0.000 1.068 319 S CB -0.575 62.635 63.200 0.017 0.000 0.918 319 S HN 0.429 nan 8.310 nan 0.000 0.448 320 T N 1.474 116.022 114.554 -0.010 0.000 2.732 320 T HA -0.019 4.331 4.350 0.000 0.000 0.261 320 T C 1.440 176.122 174.700 -0.029 0.000 1.040 320 T CA 1.214 63.297 62.100 -0.027 0.000 1.145 320 T CB -0.598 68.256 68.868 -0.023 0.000 0.866 320 T HN 0.411 nan 8.240 nan 0.000 0.427 321 F N 2.365 122.252 119.950 -0.105 0.000 2.043 321 F HA -0.224 4.303 4.527 0.000 0.000 0.297 321 F C 2.301 178.016 175.800 -0.142 0.000 1.118 321 F CA 1.238 59.170 58.000 -0.114 0.000 1.202 321 F CB -0.858 38.078 39.000 -0.107 0.000 0.965 321 F HN -0.103 nan 8.300 nan 0.000 0.482 322 V N 0.948 120.897 119.914 0.059 0.000 2.252 322 V HA -0.383 3.737 4.120 0.000 0.000 0.249 322 V C 2.616 178.602 176.094 -0.179 0.000 1.056 322 V CA 2.540 64.820 62.300 -0.033 0.000 1.022 322 V CB -0.812 31.065 31.823 0.090 0.000 0.641 322 V HN 0.391 nan 8.190 nan 0.000 0.445 323 R N -0.503 119.916 120.500 -0.135 0.000 2.127 323 R HA -0.243 4.097 4.340 0.000 0.000 0.238 323 R C 2.403 178.527 176.300 -0.293 0.000 1.134 323 R CA 2.046 58.056 56.100 -0.150 0.000 0.975 323 R CB -0.240 29.993 30.300 -0.113 0.000 0.865 323 R HN 0.683 nan 8.270 nan 0.000 0.447 324 Q N -0.316 119.225 119.800 -0.431 0.000 2.123 324 Q HA -0.205 4.135 4.340 0.000 0.000 0.199 324 Q C 1.866 177.495 176.000 -0.619 0.000 0.966 324 Q CA 1.375 56.808 55.803 -0.617 0.000 0.845 324 Q CB 0.140 28.488 28.738 -0.650 0.000 0.907 324 Q HN 0.250 nan 8.270 nan 0.000 0.439 325 Q N 0.283 119.637 119.800 -0.744 0.000 2.084 325 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 325 Q C 1.903 177.300 176.000 -1.005 0.000 0.978 325 Q CA 1.926 57.031 55.803 -1.163 0.000 0.844 325 Q CB -0.544 27.393 28.738 -1.336 0.000 0.898 325 Q HN 0.521 nan 8.270 nan 0.000 0.426 326 A N -0.046 122.514 122.820 -0.432 0.000 1.883 326 A HA -0.193 4.127 4.320 0.000 0.000 0.217 326 A C 2.038 179.704 177.584 0.137 0.000 1.186 326 A CA 1.555 53.604 52.037 0.020 0.000 0.624 326 A CB -0.905 18.181 19.000 0.143 0.000 0.822 326 A HN 0.399 nan 8.150 nan 0.000 0.444 327 L N -0.796 120.413 121.223 -0.022 0.000 2.079 327 L HA -0.206 4.134 4.340 0.000 0.000 0.210 327 L C 2.560 179.470 176.870 0.067 0.000 1.081 327 L CA 2.591 57.435 54.840 0.007 0.000 0.752 327 L CB -0.487 41.437 42.059 -0.225 0.000 0.896 327 L HN 0.536 nan 8.230 nan 0.000 0.433 328 Q N -1.580 118.187 119.800 -0.054 0.000 2.033 328 Q HA -0.177 4.163 4.340 0.000 0.000 0.196 328 Q C 1.976 178.060 176.000 0.140 0.000 0.970 328 Q CA 1.802 57.626 55.803 0.035 0.000 0.828 328 Q CB -0.423 28.282 28.738 -0.056 0.000 0.895 328 Q HN 0.498 nan 8.270 nan 0.000 0.440 329 W N -0.239 121.061 121.300 0.001 0.000 2.321 329 W HA 0.002 4.662 4.660 0.000 0.000 0.306 329 W C 2.027 178.498 176.519 -0.080 0.000 1.217 329 W CA 1.385 58.700 57.345 -0.051 0.000 1.257 329 W CB -1.230 28.182 29.460 -0.079 0.000 1.145 329 W HN 0.389 nan 8.180 nan 0.000 0.509 330 G N -1.655 107.238 108.800 0.155 0.000 2.813 330 G HA2 0.028 3.988 3.960 0.000 0.000 0.209 330 G HA3 0.028 3.988 3.960 0.000 0.000 0.209 330 G C 1.200 176.128 174.900 0.046 0.000 1.150 330 G CA 1.207 46.218 45.100 -0.148 0.000 0.785 330 G HN 0.181 nan 8.290 nan 0.000 0.535 331 T N 0.405 115.046 114.554 0.144 0.000 3.166 331 T HA 0.411 4.761 4.350 0.000 0.000 0.182 331 T C 2.666 177.415 174.700 0.083 0.000 0.810 331 T CA 0.655 62.815 62.100 0.099 0.000 1.441 331 T CB -0.563 68.342 68.868 0.061 0.000 2.201 331 T HN 0.110 nan 8.240 nan 0.000 0.414 332 A N 1.158 124.038 122.820 0.100 0.000 1.940 332 A HA -0.127 4.193 4.320 0.000 0.000 0.221 332 A C 1.933 179.558 177.584 0.068 0.000 1.190 332 A CA 2.036 54.123 52.037 0.083 0.000 0.647 332 A CB -0.880 18.175 19.000 0.092 0.000 0.821 332 A HN 0.575 nan 8.150 nan 0.000 0.457 333 M N -0.392 119.260 119.600 0.088 0.000 2.549 333 M HA 0.245 4.725 4.480 0.000 0.000 0.273 333 M C 0.841 177.155 176.300 0.023 0.000 1.213 333 M CA 0.275 55.611 55.300 0.060 0.000 0.976 333 M CB 0.276 32.935 32.600 0.098 0.000 1.457 333 M HN 0.439 nan 8.290 nan 0.000 0.485 334 G N 2.880 111.693 108.800 0.022 0.000 2.557 334 G HA2 -0.209 3.751 3.960 0.000 0.000 0.299 334 G HA3 -0.209 3.751 3.960 0.000 0.000 0.299 334 G C -0.414 174.455 174.900 -0.050 0.000 0.146 334 G CA 0.452 45.543 45.100 -0.015 0.000 1.150 334 G HN 0.363 nan 8.290 nan 0.000 0.532 335 K N 1.897 122.248 120.400 -0.082 0.000 2.532 335 K HA 0.356 4.676 4.320 0.000 0.000 0.265 335 K C -0.084 176.419 176.600 -0.161 0.000 0.948 335 K CA -0.972 55.246 56.287 -0.115 0.000 0.842 335 K CB 1.941 34.359 32.500 -0.137 0.000 1.392 335 K HN 0.435 nan 8.250 nan 0.000 0.436 336 K N 1.245 121.565 120.400 -0.132 0.000 2.297 336 K HA 0.335 4.655 4.320 0.000 0.000 0.286 336 K C -0.418 176.109 176.600 -0.122 0.000 1.053 336 K CA -0.471 55.744 56.287 -0.120 0.000 0.940 336 K CB 0.968 33.447 32.500 -0.034 0.000 1.019 336 K HN 0.185 nan 8.250 nan 0.000 0.475 337 V N 2.416 122.215 119.914 -0.191 0.000 2.378 337 V HA 0.298 4.418 4.120 0.000 0.000 0.288 337 V C 0.352 176.471 176.094 0.041 0.000 1.016 337 V CA -0.917 61.332 62.300 -0.085 0.000 0.840 337 V CB 1.664 33.407 31.823 -0.133 0.000 0.994 337 V HN 0.915 nan 8.190 nan 0.000 0.431 338 G N 5.434 114.293 108.800 0.099 0.000 2.320 338 G HA2 0.629 4.589 3.960 0.000 0.000 0.300 338 G HA3 0.629 4.589 3.960 0.000 0.000 0.300 338 G C -0.804 174.199 174.900 0.172 0.000 1.126 338 G CA -0.387 44.802 45.100 0.148 0.000 0.896 338 G HN 0.598 nan 8.290 nan 0.000 0.436 339 L N 2.071 123.411 121.223 0.196 0.000 2.305 339 L HA 0.616 4.956 4.340 0.000 0.000 0.284 339 L C 0.382 177.369 176.870 0.195 0.000 1.013 339 L CA -0.902 54.054 54.840 0.193 0.000 0.819 339 L CB 2.265 44.449 42.059 0.208 0.000 1.227 339 L HN 0.584 nan 8.230 nan 0.000 0.417 340 A N 5.128 128.044 122.820 0.159 0.000 3.064 340 A HA 0.528 4.848 4.320 0.000 0.000 0.339 340 A C -0.153 177.482 177.584 0.084 0.000 1.078 340 A CA -0.538 51.572 52.037 0.121 0.000 0.869 340 A CB 0.206 19.220 19.000 0.023 0.000 1.067 340 A HN 0.566 nan 8.150 nan 0.000 0.480 341 M N 2.932 122.614 119.600 0.137 0.000 2.775 341 M HA 0.165 4.645 4.480 0.000 0.000 0.313 341 M C 0.659 177.043 176.300 0.140 0.000 1.429 341 M CA -0.097 55.283 55.300 0.133 0.000 1.494 341 M CB -0.485 32.199 32.600 0.141 0.000 1.274 341 M HN 0.564 nan 8.290 nan 0.000 0.491 342 L N 0.318 121.588 121.223 0.077 0.000 2.642 342 L HA -0.101 4.239 4.340 0.000 0.000 0.236 342 L C 1.353 178.295 176.870 0.119 0.000 1.169 342 L CA 0.883 55.751 54.840 0.047 0.000 0.851 342 L CB -0.354 41.656 42.059 -0.082 0.000 0.968 342 L HN 0.635 nan 8.230 nan 0.000 0.453 343 E N -0.017 120.293 120.200 0.184 0.000 2.562 343 E HA 0.084 4.434 4.350 0.000 0.000 0.214 343 E C -0.023 176.764 176.600 0.311 0.000 0.979 343 E CA -0.074 56.487 56.400 0.268 0.000 1.002 343 E CB 0.767 30.579 29.700 0.187 0.000 1.048 343 E HN 0.553 nan 8.360 nan 0.000 0.488 344 E N -0.290 120.051 120.200 0.235 0.000 2.390 344 E HA 0.362 4.712 4.350 0.000 0.000 0.277 344 E C -0.638 176.024 176.600 0.103 0.000 0.939 344 E CA -0.959 55.505 56.400 0.106 0.000 0.769 344 E CB 1.241 30.991 29.700 0.083 0.000 1.251 344 E HN -0.032 nan 8.360 nan 0.000 0.450 345 S N 0.283 115.988 115.700 0.009 0.000 2.593 345 S HA 0.068 4.538 4.470 0.000 0.000 0.269 345 S C 1.553 176.193 174.600 0.067 0.000 1.334 345 S CA -0.238 57.980 58.200 0.030 0.000 1.015 345 S CB 1.197 64.377 63.200 -0.034 0.000 0.912 345 S HN 0.941 nan 8.310 nan 0.000 0.541 346 V N -0.412 119.548 119.914 0.076 0.000 2.490 346 V HA -0.166 3.954 4.120 0.000 0.000 0.250 346 V C 2.344 178.478 176.094 0.065 0.000 1.061 346 V CA 1.765 64.112 62.300 0.077 0.000 1.064 346 V CB -1.322 30.539 31.823 0.063 0.000 0.670 346 V HN 0.931 nan 8.190 nan 0.000 0.461 347 E N 0.857 121.089 120.200 0.052 0.000 2.150 347 E HA -0.234 4.116 4.350 0.000 0.000 0.193 347 E C 1.939 178.581 176.600 0.072 0.000 0.985 347 E CA 1.657 58.095 56.400 0.064 0.000 0.814 347 E CB -0.390 29.331 29.700 0.034 0.000 0.752 347 E HN 0.810 nan 8.360 nan 0.000 0.466 348 E N 0.853 121.083 120.200 0.050 0.000 2.016 348 E HA -0.131 4.219 4.350 0.000 0.000 0.190 348 E C 2.360 179.004 176.600 0.074 0.000 0.985 348 E CA 1.873 58.303 56.400 0.050 0.000 0.802 348 E CB -0.296 29.420 29.700 0.027 0.000 0.762 348 E HN 0.447 nan 8.360 nan 0.000 0.448 349 T N -0.015 114.586 114.554 0.079 0.000 2.699 349 T HA -0.181 4.169 4.350 0.000 0.000 0.268 349 T C 2.019 176.783 174.700 0.106 0.000 1.036 349 T CA 1.552 63.703 62.100 0.086 0.000 1.147 349 T CB -0.254 68.674 68.868 0.099 0.000 0.862 349 T HN 0.153 nan 8.240 nan 0.000 0.446 350 A N 0.936 123.838 122.820 0.138 0.000 2.014 350 A HA 0.057 4.377 4.320 0.000 0.000 0.218 350 A C 2.306 180.055 177.584 0.274 0.000 1.163 350 A CA 1.569 53.755 52.037 0.247 0.000 0.652 350 A CB -0.743 18.380 19.000 0.205 0.000 0.808 350 A HN 0.760 nan 8.150 nan 0.000 0.449 351 E N 0.061 120.376 120.200 0.192 0.000 2.031 351 E HA -0.235 4.115 4.350 0.000 0.000 0.193 351 E C 1.280 177.964 176.600 0.140 0.000 0.994 351 E CA 1.387 57.893 56.400 0.176 0.000 0.800 351 E CB -0.137 29.629 29.700 0.110 0.000 0.752 351 E HN 0.520 nan 8.360 nan 0.000 0.447 352 D N 0.663 121.118 120.400 0.091 0.000 2.092 352 D HA -0.183 4.457 4.640 0.000 0.000 0.193 352 D C 2.233 178.539 176.300 0.010 0.000 0.994 352 D CA 0.939 54.967 54.000 0.046 0.000 0.828 352 D CB -0.379 40.434 40.800 0.021 0.000 0.963 352 D HN 0.238 nan 8.370 nan 0.000 0.450 353 L N 0.629 121.849 121.223 -0.005 0.000 2.051 353 L HA -0.226 4.114 4.340 0.000 0.000 0.214 353 L C 2.584 179.377 176.870 -0.130 0.000 1.076 353 L CA 0.867 55.639 54.840 -0.115 0.000 0.758 353 L CB -0.332 41.651 42.059 -0.127 0.000 0.890 353 L HN 0.086 nan 8.230 nan 0.000 0.433 354 I N -0.764 119.807 120.570 0.002 0.000 2.133 354 I HA -0.198 3.972 4.170 0.000 0.000 0.238 354 I C 2.680 178.839 176.117 0.070 0.000 1.074 354 I CA 1.412 62.747 61.300 0.057 0.000 1.342 354 I CB -0.984 37.199 38.000 0.305 0.000 1.053 354 I HN 0.267 nan 8.210 nan 0.000 0.404 355 G N 1.251 110.120 108.800 0.114 0.000 2.553 355 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 355 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 355 G C 1.627 176.537 174.900 0.016 0.000 1.195 355 G CA 1.056 46.205 45.100 0.081 0.000 0.779 355 G HN 0.219 nan 8.290 nan 0.000 0.577 356 L N 0.171 121.393 121.223 -0.001 0.000 1.978 356 L HA -0.209 4.131 4.340 0.000 0.000 0.218 356 L C 2.558 179.535 176.870 0.177 0.000 1.075 356 L CA 2.832 57.657 54.840 -0.026 0.000 0.767 356 L CB -1.031 40.885 42.059 -0.238 0.000 0.890 356 L HN 0.532 nan 8.230 nan 0.000 0.434 357 H N -0.996 118.040 119.070 -0.058 0.000 2.353 357 H HA -0.173 4.383 4.556 0.000 0.000 0.298 357 H C 0.917 176.178 175.328 -0.110 0.000 1.103 357 H CA 1.729 57.753 56.048 -0.041 0.000 1.293 357 H CB 0.209 29.843 29.762 -0.214 0.000 1.372 357 H HN 0.427 nan 8.280 nan 0.000 0.501 358 N N 0.833 119.346 118.700 -0.312 0.000 2.362 358 N HA 0.000 4.740 4.740 0.000 0.000 0.211 358 N C -0.348 174.953 175.510 -0.349 0.000 1.170 358 N CA -0.074 52.606 53.050 -0.617 0.000 0.828 358 N CB 0.252 37.935 38.487 -1.340 0.000 1.034 358 N HN 0.191 nan 8.380 nan 0.000 0.475 359 R N -1.082 119.368 120.500 -0.082 0.000 3.405 359 R HA -0.137 4.203 4.340 0.000 0.000 0.258 359 R C -0.983 175.304 176.300 -0.021 0.000 1.030 359 R CA 0.447 56.543 56.100 -0.007 0.000 0.691 359 R CB -3.026 27.163 30.300 -0.185 0.000 1.093 359 R HN 0.136 nan 8.270 nan 0.000 0.448 360 V N -1.662 118.249 119.914 -0.005 0.000 3.049 360 V HA 0.502 4.622 4.120 0.000 0.000 0.309 360 V C 0.634 176.768 176.094 0.067 0.000 1.148 360 V CA -1.239 61.077 62.300 0.027 0.000 0.990 360 V CB 2.966 34.814 31.823 0.043 0.000 1.039 360 V HN 0.050 nan 8.190 nan 0.000 0.430 361 R N 1.875 122.421 120.500 0.076 0.000 2.593 361 R HA 0.296 4.636 4.340 0.000 0.000 0.282 361 R C 0.575 176.934 176.300 0.098 0.000 1.300 361 R CA -0.436 55.715 56.100 0.087 0.000 1.221 361 R CB 0.820 31.171 30.300 0.086 0.000 1.157 361 R HN 0.722 nan 8.270 nan 0.000 0.555 362 L N 3.031 124.325 121.223 0.119 0.000 2.083 362 L HA -0.134 4.206 4.340 0.000 0.000 0.209 362 L C 2.497 179.424 176.870 0.094 0.000 1.083 362 L CA 1.832 56.756 54.840 0.139 0.000 0.752 362 L CB -0.379 41.796 42.059 0.194 0.000 0.899 362 L HN 0.465 nan 8.230 nan 0.000 0.433 363 R N -0.756 119.792 120.500 0.080 0.000 2.070 363 R HA -0.207 4.133 4.340 0.000 0.000 0.232 363 R C 1.935 178.265 176.300 0.049 0.000 1.138 363 R CA 1.764 57.898 56.100 0.057 0.000 0.936 363 R CB -0.232 30.100 30.300 0.053 0.000 0.839 363 R HN 0.336 nan 8.270 nan 0.000 0.429 364 Q N -0.011 119.823 119.800 0.057 0.000 2.591 364 Q HA 0.032 4.372 4.340 0.000 0.000 0.219 364 Q C -0.242 175.786 176.000 0.047 0.000 0.981 364 Q CA 0.526 56.359 55.803 0.051 0.000 0.945 364 Q CB 0.359 29.134 28.738 0.062 0.000 0.985 364 Q HN 0.039 nan 8.270 nan 0.000 0.542 365 S N -0.596 115.134 115.700 0.049 0.000 2.774 365 S HA 0.217 4.687 4.470 0.000 0.000 0.297 365 S C -0.425 174.195 174.600 0.033 0.000 1.143 365 S CA -0.741 57.486 58.200 0.044 0.000 1.090 365 S CB 0.739 63.974 63.200 0.058 0.000 1.019 365 S HN 0.057 nan 8.310 nan 0.000 0.482 366 D N 2.121 122.533 120.400 0.020 0.000 2.178 366 D HA -0.083 4.557 4.640 0.000 0.000 0.202 366 D C 2.128 178.430 176.300 0.003 0.000 0.974 366 D CA 1.651 55.656 54.000 0.007 0.000 0.841 366 D CB 0.169 40.970 40.800 0.002 0.000 0.953 366 D HN 0.616 nan 8.370 nan 0.000 0.478 367 S N 0.209 115.915 115.700 0.011 0.000 2.355 367 S HA -0.115 4.355 4.470 0.000 0.000 0.222 367 S C 2.061 176.668 174.600 0.011 0.000 1.031 367 S CA 0.411 58.616 58.200 0.008 0.000 0.993 367 S CB -0.692 62.517 63.200 0.014 0.000 0.859 367 S HN 0.239 nan 8.310 nan 0.000 0.453 368 L N 1.199 122.441 121.223 0.031 0.000 2.083 368 L HA -0.113 4.228 4.340 0.000 0.000 0.209 368 L C 2.648 179.529 176.870 0.018 0.000 1.083 368 L CA 1.488 56.357 54.840 0.048 0.000 0.752 368 L CB -0.323 41.798 42.059 0.103 0.000 0.899 368 L HN 0.364 nan 8.230 nan 0.000 0.433 369 K N -0.567 119.839 120.400 0.010 0.000 1.978 369 K HA -0.264 4.056 4.320 0.000 0.000 0.214 369 K C 2.162 178.723 176.600 -0.065 0.000 1.049 369 K CA 1.607 57.878 56.287 -0.027 0.000 0.939 369 K CB -0.331 32.152 32.500 -0.028 0.000 0.721 369 K HN 0.205 nan 8.250 nan 0.000 0.441 370 R N 1.256 121.727 120.500 -0.049 0.000 2.115 370 R HA -0.205 4.135 4.340 0.000 0.000 0.239 370 R C 2.015 178.277 176.300 -0.063 0.000 1.133 370 R CA 1.757 57.824 56.100 -0.055 0.000 0.935 370 R CB -0.103 30.175 30.300 -0.036 0.000 0.853 370 R HN 0.208 nan 8.270 nan 0.000 0.433 371 E N 0.725 120.893 120.200 -0.052 0.000 1.969 371 E HA -0.275 4.075 4.350 0.000 0.000 0.222 371 E C 1.983 178.520 176.600 -0.105 0.000 0.996 371 E CA 1.955 58.317 56.400 -0.062 0.000 0.886 371 E CB -0.845 28.828 29.700 -0.044 0.000 0.810 371 E HN 0.618 nan 8.360 nan 0.000 0.545 372 I N -0.997 119.472 120.570 -0.168 0.000 2.550 372 I HA -0.298 3.872 4.170 0.000 0.000 0.265 372 I C 2.255 178.285 176.117 -0.145 0.000 1.156 372 I CA 1.473 62.606 61.300 -0.279 0.000 1.431 372 I CB -0.344 37.359 38.000 -0.496 0.000 1.110 372 I HN 0.091 nan 8.210 nan 0.000 0.455 373 I N 0.899 121.400 120.570 -0.115 0.000 2.277 373 I HA -0.143 4.027 4.170 0.000 0.000 0.243 373 I C 2.492 178.578 176.117 -0.052 0.000 1.094 373 I CA 1.458 62.703 61.300 -0.091 0.000 1.393 373 I CB -0.258 37.661 38.000 -0.136 0.000 1.078 373 I HN 0.321 nan 8.210 nan 0.000 0.417 374 E N 0.830 120.995 120.200 -0.059 0.000 2.250 374 E HA -0.098 4.252 4.350 0.000 0.000 0.192 374 E C 1.215 177.790 176.600 -0.041 0.000 0.986 374 E CA 0.551 56.926 56.400 -0.043 0.000 0.849 374 E CB -0.124 29.552 29.700 -0.040 0.000 0.797 374 E HN 0.528 nan 8.360 nan 0.000 0.482 375 N N 0.418 119.084 118.700 -0.057 0.000 2.362 375 N HA -0.025 4.715 4.740 0.000 0.000 0.204 375 N C 1.200 176.672 175.510 -0.064 0.000 1.166 375 N CA 0.872 53.889 53.050 -0.056 0.000 0.831 375 N CB 0.714 39.163 38.487 -0.063 0.000 1.008 375 N HN 0.198 nan 8.380 nan 0.000 0.472 376 G N 1.484 110.252 108.800 -0.053 0.000 2.270 376 G HA2 -0.415 3.545 3.960 0.000 0.000 0.268 376 G HA3 -0.415 3.545 3.960 0.000 0.000 0.268 376 G C 1.033 175.878 174.900 -0.092 0.000 0.982 376 G CA 0.876 45.948 45.100 -0.045 0.000 0.628 376 G HN 0.481 nan 8.290 nan 0.000 0.544 377 K N -0.768 119.525 120.400 -0.179 0.000 2.103 377 K HA -0.076 4.244 4.320 0.000 0.000 0.207 377 K C 2.088 178.410 176.600 -0.464 0.000 1.048 377 K CA 1.604 57.676 56.287 -0.360 0.000 0.930 377 K CB -0.301 31.862 32.500 -0.561 0.000 0.716 377 K HN 0.469 nan 8.250 nan 0.000 0.444 378 F N 3.032 122.710 119.950 -0.454 0.000 2.045 378 F HA -0.337 4.190 4.527 0.000 0.000 0.297 378 F C 1.642 177.423 175.800 -0.032 0.000 1.114 378 F CA 1.864 59.704 58.000 -0.267 0.000 1.207 378 F CB -0.567 38.334 39.000 -0.166 0.000 0.964 378 F HN 0.086 nan 8.300 nan 0.000 0.486 379 D N -0.158 119.981 120.400 -0.435 0.000 2.190 379 D HA -0.217 4.423 4.640 0.000 0.000 0.200 379 D C 2.188 178.412 176.300 -0.125 0.000 0.992 379 D CA 1.565 55.319 54.000 -0.411 0.000 0.854 379 D CB -0.286 40.403 40.800 -0.185 0.000 0.936 379 D HN 0.567 nan 8.370 nan 0.000 0.462 380 Q N -0.441 119.319 119.800 -0.066 0.000 1.965 380 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 380 Q C 2.264 178.390 176.000 0.210 0.000 0.981 380 Q CA 0.965 56.809 55.803 0.069 0.000 0.834 380 Q CB -0.089 28.695 28.738 0.077 0.000 0.900 380 Q HN 0.337 nan 8.270 nan 0.000 0.426 381 W N 0.077 121.374 121.300 -0.005 0.000 2.325 381 W HA -0.221 4.439 4.660 0.000 0.000 0.299 381 W C 2.032 178.529 176.519 -0.037 0.000 1.215 381 W CA 0.619 57.965 57.345 0.002 0.000 1.244 381 W CB -1.159 28.333 29.460 0.053 0.000 1.140 381 W HN 0.182 nan 8.180 nan 0.000 0.523 382 F N 1.608 121.552 119.950 -0.010 0.000 2.075 382 F HA -0.246 4.281 4.527 0.000 0.000 0.297 382 F C 2.149 177.936 175.800 -0.022 0.000 1.113 382 F CA 2.331 60.267 58.000 -0.107 0.000 1.218 382 F CB -0.494 38.266 39.000 -0.401 0.000 0.984 382 F HN -0.259 nan 8.300 nan 0.000 0.472 383 D N 0.048 120.528 120.400 0.133 0.000 2.077 383 D HA -0.184 4.456 4.640 0.000 0.000 0.196 383 D C 2.134 178.432 176.300 -0.004 0.000 0.986 383 D CA 1.272 55.314 54.000 0.069 0.000 0.829 383 D CB -0.630 40.236 40.800 0.111 0.000 0.983 383 D HN 0.258 nan 8.370 nan 0.000 0.453 384 E N 0.358 120.584 120.200 0.043 0.000 2.253 384 E HA -0.187 4.163 4.350 0.000 0.000 0.202 384 E C 1.901 178.516 176.600 0.024 0.000 1.014 384 E CA 0.562 56.997 56.400 0.059 0.000 0.823 384 E CB -0.053 29.709 29.700 0.105 0.000 0.736 384 E HN 0.244 nan 8.360 nan 0.000 0.478 385 L N -1.630 119.504 121.223 -0.148 0.000 2.546 385 L HA 0.106 4.446 4.340 0.000 0.000 0.182 385 L C 1.786 178.419 176.870 -0.395 0.000 1.167 385 L CA 1.078 55.653 54.840 -0.441 0.000 0.845 385 L CB -0.936 40.640 42.059 -0.805 0.000 1.134 385 L HN -0.140 nan 8.230 nan 0.000 0.500 386 F N 1.274 121.024 119.950 -0.334 0.000 2.546 386 F HA 0.160 4.687 4.527 0.000 0.000 0.298 386 F C 2.379 178.068 175.800 -0.184 0.000 1.120 386 F CA 0.502 58.308 58.000 -0.322 0.000 1.456 386 F CB -1.694 36.867 39.000 -0.733 0.000 1.088 386 F HN 0.238 nan 8.300 nan 0.000 0.572 387 G N 0.883 109.681 108.800 -0.004 0.000 2.681 387 G HA2 -0.391 3.569 3.960 0.000 0.000 0.220 387 G HA3 -0.391 3.569 3.960 0.000 0.000 0.220 387 G C 1.347 176.277 174.900 0.050 0.000 1.210 387 G CA 1.302 46.421 45.100 0.031 0.000 0.783 387 G HN 0.311 nan 8.290 nan 0.000 0.609 388 N N 1.257 119.986 118.700 0.048 0.000 2.668 388 N HA 0.117 4.857 4.740 0.000 0.000 0.201 388 N C 0.136 175.671 175.510 0.042 0.000 1.408 388 N CA 0.740 53.815 53.050 0.040 0.000 0.905 388 N CB -0.231 38.273 38.487 0.028 0.000 1.093 388 N HN 0.364 nan 8.380 nan 0.000 0.453 389 D N -0.723 119.710 120.400 0.055 0.000 3.091 389 D HA -0.190 4.450 4.640 0.000 0.000 0.215 389 D C 0.568 176.876 176.300 0.013 0.000 1.214 389 D CA 1.253 55.280 54.000 0.044 0.000 0.870 389 D CB -0.649 40.209 40.800 0.097 0.000 0.874 389 D HN 0.500 nan 8.370 nan 0.000 0.393 390 T N -1.220 113.271 114.554 -0.106 0.000 2.980 390 T HA 0.224 4.574 4.350 0.000 0.000 0.252 390 T C 0.742 175.101 174.700 -0.568 0.000 0.962 390 T CA -0.374 61.566 62.100 -0.267 0.000 0.932 390 T CB -0.126 68.517 68.868 -0.375 0.000 1.188 390 T HN 0.130 nan 8.240 nan 0.000 0.500 391 F N 3.464 123.221 119.950 -0.321 0.000 2.411 391 F HA 0.551 5.078 4.527 0.000 0.000 0.355 391 F C 0.589 175.977 175.800 -0.686 0.000 1.117 391 F CA -0.699 57.122 58.000 -0.298 0.000 1.139 391 F CB 0.621 39.630 39.000 0.015 0.000 1.120 391 F HN 0.172 nan 8.300 nan 0.000 0.493 392 H N 4.503 123.639 119.070 0.110 0.000 2.679 392 H HA 0.631 5.187 4.556 0.000 0.000 0.360 392 H C -1.314 174.075 175.328 0.101 0.000 1.105 392 H CA -0.935 55.150 56.048 0.061 0.000 1.196 392 H CB 2.117 31.882 29.762 0.005 0.000 1.636 392 H HN 0.352 nan 8.280 nan 0.000 0.531 393 L N 2.178 123.519 121.223 0.197 0.000 2.431 393 L HA 0.232 4.572 4.340 0.000 0.000 0.266 393 L C -0.335 176.662 176.870 0.213 0.000 0.978 393 L CA -1.055 53.902 54.840 0.195 0.000 0.822 393 L CB 0.537 42.685 42.059 0.149 0.000 1.310 393 L HN 0.465 nan 8.230 nan 0.000 0.409 394 Y N 1.423 121.791 120.300 0.113 0.000 2.480 394 Y HA 0.470 5.020 4.550 0.000 0.000 0.338 394 Y C -0.396 175.560 175.900 0.094 0.000 1.220 394 Y CA 0.086 58.247 58.100 0.103 0.000 1.430 394 Y CB 0.778 39.294 38.460 0.095 0.000 1.311 394 Y HN 0.773 nan 8.280 nan 0.000 0.575 395 D N 2.601 122.737 120.400 -0.440 0.000 2.780 395 D HA 0.468 5.108 4.640 0.000 0.000 0.242 395 D C -0.557 175.573 176.300 -0.283 0.000 1.135 395 D CA 0.162 54.056 54.000 -0.178 0.000 0.859 395 D CB 2.084 42.825 40.800 -0.098 0.000 1.530 395 D HN 0.620 nan 8.370 nan 0.000 0.493 396 S N 2.546 118.297 115.700 0.085 0.000 7.230 396 S HA 0.035 4.505 4.470 0.000 0.000 0.054 396 S C -0.024 174.773 174.600 0.328 0.000 1.493 396 S CA 0.712 59.005 58.200 0.155 0.000 1.010 396 S CB -1.096 62.205 63.200 0.167 0.000 1.130 396 S HN 0.824 nan 8.310 nan 0.000 0.543 397 F N 0.473 120.525 119.950 0.169 0.000 2.245 397 F HA -0.102 4.425 4.527 0.000 0.000 0.561 397 F C 0.027 175.870 175.800 0.071 0.000 0.508 397 F CA 1.526 59.586 58.000 0.100 0.000 1.604 397 F CB -1.405 37.633 39.000 0.063 0.000 2.361 397 F HN 0.699 nan 8.300 nan 0.000 0.253 398 A N 2.622 125.496 122.820 0.089 0.000 2.805 398 A HA 0.439 4.759 4.320 0.000 0.000 0.301 398 A C 0.413 177.982 177.584 -0.024 0.000 1.557 398 A CA 0.478 52.512 52.037 -0.005 0.000 1.254 398 A CB -0.713 18.321 19.000 0.057 0.000 1.114 398 A HN 0.404 nan 8.150 nan 0.000 0.553 399 E N 0.409 120.534 120.200 -0.125 0.000 0.841 399 E HA -0.167 4.184 4.350 0.000 0.000 0.365 399 E C 0.393 176.977 176.600 -0.026 0.000 0.636 399 E CA 0.827 57.165 56.400 -0.102 0.000 1.382 399 E CB -0.251 29.385 29.700 -0.107 0.000 0.296 399 E HN 0.816 nan 8.360 nan 0.000 0.370 400 A N 3.960 126.761 122.820 -0.032 0.000 2.306 400 A HA 0.279 4.599 4.320 0.000 0.000 0.314 400 A C 0.269 177.834 177.584 -0.031 0.000 1.164 400 A CA -0.616 51.423 52.037 0.003 0.000 0.822 400 A CB 1.202 20.170 19.000 -0.054 0.000 1.130 400 A HN 0.601 nan 8.150 nan 0.000 0.496 401 E N 1.077 121.273 120.200 -0.006 0.000 2.312 401 E HA 0.201 4.551 4.350 0.000 0.000 0.259 401 E C 0.507 177.093 176.600 -0.023 0.000 1.122 401 E CA -0.105 56.285 56.400 -0.016 0.000 0.922 401 E CB 1.046 30.742 29.700 -0.006 0.000 1.109 401 E HN 0.629 nan 8.360 nan 0.000 0.442 402 T N 2.070 116.611 114.554 -0.022 0.000 2.614 402 T HA -0.162 4.188 4.350 0.000 0.000 0.263 402 T C 0.983 175.667 174.700 -0.027 0.000 1.055 402 T CA 1.956 64.043 62.100 -0.023 0.000 1.162 402 T CB -0.342 68.518 68.868 -0.013 0.000 0.863 402 T HN 0.463 nan 8.240 nan 0.000 0.414 403 D N -0.098 120.289 120.400 -0.023 0.000 2.218 403 D HA -0.018 4.622 4.640 0.000 0.000 0.204 403 D C 2.253 178.536 176.300 -0.029 0.000 0.976 403 D CA 0.592 54.573 54.000 -0.031 0.000 0.853 403 D CB -0.081 40.706 40.800 -0.023 0.000 0.939 403 D HN 0.084 nan 8.370 nan 0.000 0.481 404 R N 0.144 120.638 120.500 -0.010 0.000 2.070 404 R HA -0.075 4.265 4.340 0.000 0.000 0.233 404 R C 1.915 178.237 176.300 0.038 0.000 1.137 404 R CA 0.883 56.993 56.100 0.016 0.000 0.945 404 R CB -0.690 29.630 30.300 0.033 0.000 0.845 404 R HN 0.149 nan 8.270 nan 0.000 0.430 405 L N 0.051 121.282 121.223 0.013 0.000 1.988 405 L HA -0.031 4.309 4.340 0.000 0.000 0.207 405 L C 1.910 178.757 176.870 -0.038 0.000 1.071 405 L CA 1.645 56.479 54.840 -0.009 0.000 0.744 405 L CB -0.923 41.078 42.059 -0.096 0.000 0.893 405 L HN 0.249 nan 8.230 nan 0.000 0.433 406 L N 0.036 121.208 121.223 -0.086 0.000 2.089 406 L HA -0.261 4.079 4.340 0.000 0.000 0.213 406 L C 2.639 179.372 176.870 -0.228 0.000 1.079 406 L CA 2.054 56.776 54.840 -0.197 0.000 0.758 406 L CB -1.230 40.727 42.059 -0.170 0.000 0.891 406 L HN 0.406 nan 8.230 nan 0.000 0.433 407 A N -0.567 122.187 122.820 -0.111 0.000 1.865 407 A HA -0.262 4.058 4.320 0.000 0.000 0.217 407 A C 2.311 179.882 177.584 -0.022 0.000 1.191 407 A CA 2.095 54.087 52.037 -0.074 0.000 0.623 407 A CB -0.463 18.515 19.000 -0.036 0.000 0.826 407 A HN 0.433 nan 8.150 nan 0.000 0.444 408 K N -0.240 120.188 120.400 0.047 0.000 2.057 408 K HA -0.056 4.264 4.320 0.000 0.000 0.207 408 K C 1.938 178.632 176.600 0.157 0.000 1.049 408 K CA 1.428 57.811 56.287 0.161 0.000 0.931 408 K CB -0.518 32.147 32.500 0.274 0.000 0.714 408 K HN 0.508 nan 8.250 nan 0.000 0.440 409 L N 0.848 122.095 121.223 0.040 0.000 2.046 409 L HA -0.169 4.171 4.340 0.000 0.000 0.208 409 L C 2.711 179.545 176.870 -0.060 0.000 1.077 409 L CA 1.194 56.041 54.840 0.011 0.000 0.747 409 L CB -0.818 41.204 42.059 -0.062 0.000 0.896 409 L HN 0.184 nan 8.230 nan 0.000 0.432 410 A N -0.666 121.975 122.820 -0.298 0.000 1.972 410 A HA -0.269 4.051 4.320 0.000 0.000 0.219 410 A C 2.229 179.856 177.584 0.073 0.000 1.169 410 A CA 1.441 53.328 52.037 -0.250 0.000 0.635 410 A CB -0.796 18.034 19.000 -0.283 0.000 0.810 410 A HN 0.470 nan 8.150 nan 0.000 0.446 411 Y N 0.545 120.818 120.300 -0.045 0.000 2.114 411 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 411 Y C 2.319 178.223 175.900 0.007 0.000 1.143 411 Y CA 1.902 59.994 58.100 -0.012 0.000 1.135 411 Y CB -0.679 37.774 38.460 -0.012 0.000 0.980 411 Y HN 0.318 nan 8.280 nan 0.000 0.499 412 M N -0.431 119.101 119.600 -0.113 0.000 2.073 412 M HA -0.247 4.233 4.480 0.000 0.000 0.258 412 M C 2.311 178.542 176.300 -0.116 0.000 1.070 412 M CA 2.244 57.415 55.300 -0.215 0.000 1.103 412 M CB -0.541 32.045 32.600 -0.022 0.000 1.321 412 M HN 0.094 nan 8.290 nan 0.000 0.405 413 R N 0.770 121.308 120.500 0.063 0.000 2.088 413 R HA -0.087 4.253 4.340 0.000 0.000 0.232 413 R C 2.041 178.365 176.300 0.040 0.000 1.136 413 R CA 2.668 58.830 56.100 0.104 0.000 0.926 413 R CB -1.014 29.484 30.300 0.331 0.000 0.837 413 R HN 0.290 nan 8.270 nan 0.000 0.429 414 S N -0.724 115.022 115.700 0.077 0.000 2.388 414 S HA 0.127 4.597 4.470 0.000 0.000 0.223 414 S C 1.760 176.366 174.600 0.010 0.000 1.034 414 S CA 0.766 59.000 58.200 0.056 0.000 0.963 414 S CB -0.420 62.842 63.200 0.103 0.000 0.827 414 S HN 0.635 nan 8.310 nan 0.000 0.481 415 G N 2.067 110.856 108.800 -0.019 0.000 2.547 415 G HA2 -0.042 3.918 3.960 0.000 0.000 0.214 415 G HA3 -0.042 3.918 3.960 0.000 0.000 0.214 415 G C 1.155 175.897 174.900 -0.263 0.000 1.254 415 G CA 0.363 45.414 45.100 -0.082 0.000 0.817 415 G HN 0.410 nan 8.290 nan 0.000 0.551 416 L N 0.970 121.886 121.223 -0.512 0.000 2.465 416 L HA 0.192 4.532 4.340 0.000 0.000 0.224 416 L C 2.025 178.744 176.870 -0.251 0.000 1.145 416 L CA 0.507 55.088 54.840 -0.432 0.000 0.834 416 L CB -0.391 41.283 42.059 -0.642 0.000 0.944 416 L HN 0.494 nan 8.230 nan 0.000 0.451 417 G N -0.429 108.268 108.800 -0.172 0.000 2.160 417 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 417 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 417 G C 0.294 175.138 174.900 -0.093 0.000 1.022 417 G CA -0.047 44.990 45.100 -0.105 0.000 0.741 417 G HN 0.325 nan 8.290 nan 0.000 0.508 418 C N 0.355 119.599 119.300 -0.094 0.000 2.703 418 C HA 0.312 4.772 4.460 0.000 0.000 0.411 418 C C 1.673 176.618 174.990 -0.074 0.000 1.290 418 C CA 0.347 59.326 59.018 -0.064 0.000 2.054 418 C CB 0.507 28.231 27.740 -0.028 0.000 2.732 418 C HN 0.589 nan 8.230 nan 0.000 0.650 419 D N 0.040 120.380 120.400 -0.099 0.000 2.379 419 D HA 0.089 4.729 4.640 0.000 0.000 0.218 419 D C -0.199 175.999 176.300 -0.169 0.000 1.006 419 D CA 0.963 54.875 54.000 -0.146 0.000 0.893 419 D CB 0.435 41.124 40.800 -0.185 0.000 1.019 419 D HN 0.375 nan 8.370 nan 0.000 0.503 420 V N 2.361 122.198 119.914 -0.128 0.000 2.588 420 V HA 0.361 4.481 4.120 0.000 0.000 0.304 420 V C -0.451 175.658 176.094 0.026 0.000 1.042 420 V CA -0.779 61.466 62.300 -0.093 0.000 0.877 420 V CB 2.884 34.638 31.823 -0.116 0.000 0.996 420 V HN -0.034 nan 8.190 nan 0.000 0.425 421 I N 5.471 126.077 120.570 0.061 0.000 2.411 421 I HA 0.435 4.605 4.170 0.000 0.000 0.284 421 I C -0.646 175.562 176.117 0.151 0.000 1.012 421 I CA -0.398 60.975 61.300 0.123 0.000 1.119 421 I CB 1.841 39.937 38.000 0.161 0.000 1.261 421 I HN 0.415 nan 8.210 nan 0.000 0.448 422 I N 7.229 127.900 120.570 0.169 0.000 2.315 422 I HA 0.261 4.431 4.170 0.000 0.000 0.291 422 I C -0.211 175.992 176.117 0.143 0.000 1.006 422 I CA -0.729 60.674 61.300 0.171 0.000 1.265 422 I CB 1.540 39.647 38.000 0.179 0.000 1.387 422 I HN 0.312 nan 8.210 nan 0.000 0.475 423 L N 7.131 128.432 121.223 0.130 0.000 2.353 423 L HA 0.451 4.791 4.340 0.000 0.000 0.270 423 L C -0.456 176.480 176.870 0.110 0.000 1.003 423 L CA -0.201 54.701 54.840 0.104 0.000 0.862 423 L CB 0.912 43.028 42.059 0.094 0.000 1.221 423 L HN 0.410 nan 8.230 nan 0.000 0.430 424 D N 4.536 125.006 120.400 0.116 0.000 2.317 424 D HA 0.214 4.854 4.640 0.000 0.000 0.252 424 D C -0.423 176.011 176.300 0.222 0.000 1.174 424 D CA 0.674 54.762 54.000 0.147 0.000 0.866 424 D CB 0.286 41.173 40.800 0.145 0.000 1.127 424 D HN 0.628 nan 8.370 nan 0.000 0.467 425 H N 3.311 122.441 119.070 0.100 0.000 3.609 425 H HA -0.176 4.380 4.556 0.000 0.000 0.357 425 H C -0.104 175.257 175.328 0.054 0.000 1.049 425 H CA 0.084 56.199 56.048 0.112 0.000 1.107 425 H CB -1.046 28.766 29.762 0.083 0.000 1.488 425 H HN 0.634 nan 8.280 nan 0.000 0.379 426 I N 2.789 123.528 120.570 0.282 0.000 3.752 426 I HA 0.003 4.173 4.170 0.000 0.000 0.313 426 I C 0.799 177.028 176.117 0.186 0.000 1.304 426 I CA 0.615 62.023 61.300 0.179 0.000 1.171 426 I CB -0.011 38.054 38.000 0.109 0.000 1.038 426 I HN 0.343 nan 8.210 nan 0.000 0.427 427 S N 0.433 116.345 115.700 0.353 0.000 2.502 427 S HA 0.323 4.793 4.470 0.000 0.000 0.215 427 S C 0.889 175.503 174.600 0.023 0.000 1.009 427 S CA -0.101 58.218 58.200 0.198 0.000 0.908 427 S CB 0.172 63.554 63.200 0.303 0.000 0.801 427 S HN 0.285 nan 8.310 nan 0.000 0.505 428 I N 3.449 123.956 120.570 -0.105 0.000 2.293 428 I HA 0.076 4.246 4.170 0.000 0.000 0.299 428 I C 1.289 177.344 176.117 -0.104 0.000 1.153 428 I CA -0.429 60.747 61.300 -0.207 0.000 1.302 428 I CB 0.451 38.240 38.000 -0.352 0.000 1.460 428 I HN 0.064 nan 8.210 nan 0.000 0.552 429 V N 4.318 124.190 119.914 -0.070 0.000 2.339 429 V HA 0.044 4.164 4.120 0.000 0.000 0.234 429 V C 1.136 177.197 176.094 -0.054 0.000 1.053 429 V CA 0.295 62.568 62.300 -0.046 0.000 1.042 429 V CB -0.427 31.381 31.823 -0.025 0.000 0.678 429 V HN 0.470 nan 8.190 nan 0.000 0.475 430 V N 0.549 120.430 119.914 -0.054 0.000 6.241 430 V HA -0.141 3.979 4.120 0.000 0.000 0.296 430 V C 0.034 176.108 176.094 -0.033 0.000 0.558 430 V CA 0.998 63.268 62.300 -0.050 0.000 0.647 430 V CB -2.632 29.153 31.823 -0.062 0.000 0.380 430 V HN 1.071 nan 8.190 nan 0.000 0.685 431 S N 0.484 116.169 115.700 -0.025 0.000 2.618 431 S HA 0.836 5.306 4.470 0.000 0.000 0.277 431 S C 0.607 175.199 174.600 -0.014 0.000 1.138 431 S CA 0.189 58.378 58.200 -0.018 0.000 0.844 431 S CB 2.102 65.293 63.200 -0.014 0.000 1.127 431 S HN 2.252 nan 8.310 nan 0.000 0.474 432 A N 2.863 125.676 122.820 -0.011 0.000 1.694 432 A HA 0.027 4.347 4.320 0.000 0.000 0.309 432 A C 0.649 178.228 177.584 -0.009 0.000 1.116 432 A CA 1.058 53.090 52.037 -0.009 0.000 1.300 432 A CB -1.896 17.100 19.000 -0.006 0.000 0.852 432 A HN 1.485 nan 8.150 nan 0.000 0.259 433 S N 1.639 117.333 115.700 -0.011 0.000 2.505 433 S HA 0.573 5.043 4.470 0.000 0.000 0.276 433 S C 0.924 175.519 174.600 -0.008 0.000 1.274 433 S CA 0.198 58.392 58.200 -0.010 0.000 1.053 433 S CB 1.290 64.482 63.200 -0.013 0.000 0.919 433 S HN 2.218 nan 8.310 nan 0.000 0.490 434 G N 2.125 110.922 108.800 -0.006 0.000 2.598 434 G HA2 0.065 4.025 3.960 0.000 0.000 0.221 434 G HA3 0.065 4.025 3.960 0.000 0.000 0.221 434 G C -0.755 174.142 174.900 -0.004 0.000 1.019 434 G CA -0.680 44.417 45.100 -0.005 0.000 0.912 434 G HN 0.701 nan 8.290 nan 0.000 0.574 435 E N 1.592 121.790 120.200 -0.003 0.000 2.343 435 E HA 0.451 4.801 4.350 0.000 0.000 0.260 435 E C 0.471 177.070 176.600 -0.001 0.000 0.908 435 E CA -0.295 56.103 56.400 -0.002 0.000 0.814 435 E CB 1.589 31.288 29.700 -0.001 0.000 1.302 435 E HN 0.563 nan 8.360 nan 0.000 0.408 436 S N 2.816 118.516 115.700 -0.001 0.000 2.511 436 S HA -0.186 4.284 4.470 0.000 0.000 0.279 436 S C 0.300 174.900 174.600 0.000 0.000 1.330 436 S CA -0.090 58.109 58.200 -0.000 0.000 1.017 436 S CB 0.158 63.359 63.200 0.000 0.000 0.800 436 S HN 0.576 nan 8.310 nan 0.000 0.498 437 D N 1.468 121.868 120.400 0.001 0.000 6.368 437 D HA -0.145 4.495 4.640 0.000 0.000 0.115 437 D C 0.710 177.012 176.300 0.003 0.000 0.928 437 D CA 1.207 55.208 54.000 0.002 0.000 0.877 437 D CB -0.068 40.734 40.800 0.004 0.000 1.330 437 D HN 0.807 nan 8.370 nan 0.000 0.733 438 E N 2.030 122.232 120.200 0.003 0.000 2.515 438 E HA -0.143 4.207 4.350 0.000 0.000 0.201 438 E C 1.576 178.181 176.600 0.008 0.000 1.071 438 E CA 0.183 56.585 56.400 0.003 0.000 0.880 438 E CB 0.134 29.835 29.700 0.001 0.000 0.828 438 E HN 0.386 nan 8.360 nan 0.000 0.540 439 R N 0.894 121.399 120.500 0.010 0.000 2.159 439 R HA -0.098 4.242 4.340 0.000 0.000 0.237 439 R C 2.167 178.474 176.300 0.013 0.000 1.131 439 R CA 0.782 56.889 56.100 0.012 0.000 0.982 439 R CB -0.049 30.258 30.300 0.011 0.000 0.868 439 R HN -0.082 nan 8.270 nan 0.000 0.453 440 K N 0.205 120.611 120.400 0.010 0.000 2.314 440 K HA 0.061 4.381 4.320 0.000 0.000 0.198 440 K C 1.783 178.390 176.600 0.011 0.000 1.045 440 K CA 0.654 56.947 56.287 0.010 0.000 0.988 440 K CB 0.284 32.788 32.500 0.008 0.000 0.783 440 K HN 0.075 nan 8.250 nan 0.000 0.484 441 M N 0.326 119.932 119.600 0.010 0.000 2.123 441 M HA -0.105 4.375 4.480 0.000 0.000 0.263 441 M C 2.251 178.560 176.300 0.015 0.000 1.069 441 M CA 0.926 56.231 55.300 0.009 0.000 1.133 441 M CB -1.000 31.603 32.600 0.004 0.000 1.356 441 M HN 0.026 nan 8.290 nan 0.000 0.415 442 I N 1.669 122.250 120.570 0.019 0.000 2.163 442 I HA -0.301 3.869 4.170 0.000 0.000 0.243 442 I C 1.755 177.888 176.117 0.027 0.000 1.085 442 I CA 1.949 63.265 61.300 0.027 0.000 1.347 442 I CB -0.526 37.492 38.000 0.030 0.000 1.044 442 I HN 0.245 nan 8.210 nan 0.000 0.408 443 D N 0.072 120.486 120.400 0.023 0.000 2.144 443 D HA -0.198 4.442 4.640 0.000 0.000 0.199 443 D C 1.902 178.217 176.300 0.024 0.000 0.984 443 D CA 1.120 55.134 54.000 0.023 0.000 0.834 443 D CB -0.675 40.137 40.800 0.019 0.000 0.955 443 D HN 0.457 nan 8.370 nan 0.000 0.465 444 N N 0.477 119.190 118.700 0.021 0.000 2.409 444 N HA -0.087 4.653 4.740 0.000 0.000 0.179 444 N C 1.765 177.291 175.510 0.027 0.000 1.032 444 N CA 0.073 53.136 53.050 0.022 0.000 0.898 444 N CB 0.112 38.609 38.487 0.016 0.000 0.971 444 N HN 0.081 nan 8.380 nan 0.000 0.441 445 L N 1.220 122.460 121.223 0.028 0.000 2.005 445 L HA -0.012 4.328 4.340 0.000 0.000 0.207 445 L C 2.234 179.133 176.870 0.048 0.000 1.072 445 L CA 1.343 56.203 54.840 0.033 0.000 0.744 445 L CB -0.948 41.129 42.059 0.030 0.000 0.895 445 L HN 0.053 nan 8.230 nan 0.000 0.433 446 M N -0.223 119.405 119.600 0.047 0.000 2.255 446 M HA -0.254 4.226 4.480 0.000 0.000 0.260 446 M C 2.339 178.674 176.300 0.057 0.000 1.069 446 M CA 2.652 57.984 55.300 0.053 0.000 1.089 446 M CB -1.718 30.908 32.600 0.043 0.000 1.269 446 M HN 0.584 nan 8.290 nan 0.000 0.434 447 T N -1.442 113.140 114.554 0.046 0.000 2.755 447 T HA -0.252 4.098 4.350 0.000 0.000 0.266 447 T C 1.780 176.516 174.700 0.060 0.000 1.041 447 T CA 1.958 64.086 62.100 0.046 0.000 1.147 447 T CB -0.408 68.481 68.868 0.035 0.000 0.847 447 T HN 0.410 nan 8.240 nan 0.000 0.478 448 K N 0.335 120.774 120.400 0.066 0.000 2.137 448 K HA 0.285 4.605 4.320 0.000 0.000 0.202 448 K C 2.391 179.078 176.600 0.145 0.000 1.052 448 K CA 0.713 57.050 56.287 0.083 0.000 0.961 448 K CB -0.182 32.351 32.500 0.055 0.000 0.741 448 K HN 0.332 nan 8.250 nan 0.000 0.452 449 L N 0.981 122.291 121.223 0.145 0.000 2.005 449 L HA -0.180 4.160 4.340 0.000 0.000 0.207 449 L C 2.454 179.422 176.870 0.162 0.000 1.072 449 L CA 1.135 56.105 54.840 0.218 0.000 0.744 449 L CB -0.452 41.703 42.059 0.161 0.000 0.895 449 L HN 0.050 nan 8.230 nan 0.000 0.433 450 K N 0.818 121.274 120.400 0.093 0.000 2.074 450 K HA -0.159 4.161 4.320 0.000 0.000 0.209 450 K C 1.879 178.507 176.600 0.047 0.000 1.048 450 K CA 1.842 58.159 56.287 0.050 0.000 0.926 450 K CB -0.865 31.662 32.500 0.044 0.000 0.713 450 K HN 0.254 nan 8.250 nan 0.000 0.444 451 G N -0.035 108.815 108.800 0.083 0.000 2.414 451 G HA2 -0.249 3.711 3.960 0.000 0.000 0.215 451 G HA3 -0.249 3.711 3.960 0.000 0.000 0.215 451 G C 1.427 176.402 174.900 0.126 0.000 1.188 451 G CA 0.738 45.890 45.100 0.087 0.000 0.783 451 G HN 0.402 nan 8.290 nan 0.000 0.537 452 F N 2.913 122.873 119.950 0.018 0.000 2.065 452 F HA -0.065 4.462 4.527 0.000 0.000 0.298 452 F C 2.670 178.478 175.800 0.014 0.000 1.112 452 F CA 1.241 59.251 58.000 0.017 0.000 1.212 452 F CB -0.877 38.135 39.000 0.021 0.000 0.975 452 F HN 0.256 nan 8.300 nan 0.000 0.476 453 A N 0.540 123.146 122.820 -0.356 0.000 1.841 453 A HA -0.293 4.027 4.320 0.000 0.000 0.216 453 A C 2.405 179.838 177.584 -0.252 0.000 1.199 453 A CA 2.232 53.996 52.037 -0.455 0.000 0.621 453 A CB -1.189 17.674 19.000 -0.228 0.000 0.835 453 A HN 0.492 nan 8.150 nan 0.000 0.445 454 K N -0.079 120.254 120.400 -0.111 0.000 2.152 454 K HA -0.160 4.160 4.320 0.000 0.000 0.206 454 K C 2.167 178.740 176.600 -0.045 0.000 1.048 454 K CA 1.772 58.024 56.287 -0.058 0.000 0.933 454 K CB -0.133 32.358 32.500 -0.014 0.000 0.721 454 K HN 0.687 nan 8.250 nan 0.000 0.447 455 S N -0.917 114.766 115.700 -0.029 0.000 2.425 455 S HA -0.074 4.396 4.470 0.000 0.000 0.225 455 S C 1.901 176.495 174.600 -0.010 0.000 1.024 455 S CA 1.053 59.256 58.200 0.005 0.000 0.951 455 S CB -0.173 63.059 63.200 0.054 0.000 0.796 455 S HN 0.419 nan 8.310 nan 0.000 0.498 456 T N -1.773 112.745 114.554 -0.059 0.000 3.054 456 T HA 0.428 4.778 4.350 0.000 0.000 0.259 456 T C 1.710 176.346 174.700 -0.108 0.000 1.092 456 T CA 0.591 62.653 62.100 -0.063 0.000 1.121 456 T CB -0.626 68.190 68.868 -0.086 0.000 0.912 456 T HN 1.074 nan 8.240 nan 0.000 0.489 457 G N 0.962 109.674 108.800 -0.146 0.000 2.147 457 G HA2 -0.209 3.751 3.960 0.000 0.000 0.244 457 G HA3 -0.209 3.751 3.960 0.000 0.000 0.244 457 G C 0.139 174.938 174.900 -0.169 0.000 1.005 457 G CA 0.192 45.212 45.100 -0.133 0.000 0.713 457 G HN 0.823 nan 8.290 nan 0.000 0.515 458 V N -0.336 119.437 119.914 -0.235 0.000 3.036 458 V HA 0.676 4.796 4.120 0.000 0.000 0.308 458 V C 0.814 176.768 176.094 -0.234 0.000 1.070 458 V CA -0.452 61.707 62.300 -0.235 0.000 1.056 458 V CB 1.849 33.505 31.823 -0.279 0.000 1.084 458 V HN 0.435 nan 8.190 nan 0.000 0.471 459 V N 6.082 125.869 119.914 -0.211 0.000 2.406 459 V HA 0.349 4.469 4.120 0.000 0.000 0.272 459 V C -0.171 175.854 176.094 -0.116 0.000 1.043 459 V CA -0.311 61.873 62.300 -0.194 0.000 0.915 459 V CB 1.102 32.746 31.823 -0.298 0.000 0.988 459 V HN 0.654 nan 8.190 nan 0.000 0.466 460 L N 7.218 128.399 121.223 -0.069 0.000 2.316 460 L HA 0.592 4.932 4.340 0.000 0.000 0.280 460 L C -0.472 176.450 176.870 0.086 0.000 1.006 460 L CA 0.098 54.942 54.840 0.006 0.000 0.836 460 L CB 1.630 43.674 42.059 -0.026 0.000 1.221 460 L HN 0.423 nan 8.230 nan 0.000 0.418 461 V N 6.156 126.159 119.914 0.147 0.000 2.347 461 V HA 0.517 4.637 4.120 0.000 0.000 0.280 461 V C -0.231 175.955 176.094 0.153 0.000 1.021 461 V CA -0.533 61.885 62.300 0.197 0.000 0.847 461 V CB 1.541 33.549 31.823 0.308 0.000 0.990 461 V HN 0.500 nan 8.190 nan 0.000 0.444 462 V N 6.534 126.521 119.914 0.122 0.000 2.555 462 V HA 0.541 4.661 4.120 0.000 0.000 0.302 462 V C -0.127 176.011 176.094 0.074 0.000 1.038 462 V CA -0.557 61.803 62.300 0.099 0.000 0.887 462 V CB 2.194 34.069 31.823 0.087 0.000 0.991 462 V HN 0.657 nan 8.190 nan 0.000 0.434 463 I N 4.214 124.825 120.570 0.069 0.000 2.437 463 I HA 0.640 4.810 4.170 0.000 0.000 0.298 463 I C 0.034 176.162 176.117 0.018 0.000 0.984 463 I CA -0.346 60.967 61.300 0.021 0.000 1.214 463 I CB 1.565 39.575 38.000 0.017 0.000 1.365 463 I HN 0.847 nan 8.210 nan 0.000 0.469 464 C N 3.513 122.788 119.300 -0.042 0.000 3.080 464 C HA 0.624 5.084 4.460 0.000 0.000 0.307 464 C C -0.349 174.582 174.990 -0.100 0.000 1.311 464 C CA -0.666 58.349 59.018 -0.005 0.000 1.533 464 C CB 1.898 29.639 27.740 0.003 0.000 1.970 464 C HN 0.773 nan 8.230 nan 0.000 0.467 465 H N -0.201 118.777 119.070 -0.154 0.000 2.630 465 H HA 0.655 5.211 4.556 0.000 0.000 0.343 465 H C -0.805 174.479 175.328 -0.074 0.000 1.232 465 H CA -0.459 55.506 56.048 -0.139 0.000 1.294 465 H CB 1.618 31.279 29.762 -0.167 0.000 1.746 465 H HN 0.554 nan 8.280 nan 0.000 0.593 466 L N 1.291 122.550 121.223 0.061 0.000 2.325 466 L HA 0.301 4.641 4.340 0.000 0.000 0.278 466 L C 0.050 176.991 176.870 0.118 0.000 1.023 466 L CA -0.866 54.015 54.840 0.068 0.000 0.811 466 L CB 1.616 43.693 42.059 0.029 0.000 1.249 466 L HN 0.354 nan 8.230 nan 0.000 0.431 467 K N 1.857 122.316 120.400 0.098 0.000 2.448 467 K HA 0.017 4.337 4.320 0.000 0.000 0.278 467 K C 0.026 176.670 176.600 0.074 0.000 1.009 467 K CA -0.169 56.162 56.287 0.073 0.000 0.995 467 K CB 0.228 32.758 32.500 0.050 0.000 0.917 467 K HN 0.433 nan 8.250 nan 0.000 0.481 468 N N 4.563 123.288 118.700 0.042 0.000 2.416 468 N HA -0.025 4.715 4.740 0.000 0.000 0.271 468 N C -1.314 174.180 175.510 -0.027 0.000 1.245 468 N CA -0.928 52.127 53.050 0.008 0.000 0.940 468 N CB 0.775 39.267 38.487 0.008 0.000 1.175 468 N HN 0.483 nan 8.380 nan 0.000 0.483 469 P HA -0.102 nan 4.420 nan 0.000 0.215 469 P C -0.259 177.001 177.300 -0.067 0.000 1.153 469 P CA 0.788 63.832 63.100 -0.092 0.000 0.853 469 P CB 0.120 31.706 31.700 -0.191 0.000 0.788 470 D N 0.421 120.779 120.400 -0.071 0.000 2.859 470 D HA -0.155 4.485 4.640 0.000 0.000 0.215 470 D C 0.377 176.654 176.300 -0.038 0.000 1.253 470 D CA 1.069 55.041 54.000 -0.047 0.000 0.673 470 D CB -0.774 40.009 40.800 -0.029 0.000 0.941 470 D HN 0.151 nan 8.370 nan 0.000 0.394 471 K N 0.547 120.919 120.400 -0.046 0.000 3.230 471 K HA 0.439 4.759 4.320 0.000 0.000 0.193 471 K C -0.039 176.538 176.600 -0.039 0.000 1.300 471 K CA 0.341 56.608 56.287 -0.034 0.000 0.750 471 K CB -0.290 32.193 32.500 -0.029 0.000 1.138 471 K HN 0.442 nan 8.250 nan 0.000 0.524 472 G N 1.572 110.349 108.800 -0.039 0.000 2.298 472 G HA2 -0.069 3.891 3.960 0.000 0.000 0.309 472 G HA3 -0.069 3.891 3.960 0.000 0.000 0.309 472 G C -1.665 173.207 174.900 -0.046 0.000 1.279 472 G CA -0.957 44.121 45.100 -0.037 0.000 1.042 472 G HN 0.037 nan 8.290 nan 0.000 0.480 473 K N 0.350 120.726 120.400 -0.041 0.000 2.144 473 K HA 0.793 5.113 4.320 0.000 0.000 0.270 473 K C 0.416 176.974 176.600 -0.070 0.000 1.005 473 K CA 0.359 56.622 56.287 -0.040 0.000 0.932 473 K CB 1.336 33.824 32.500 -0.019 0.000 1.021 473 K HN 1.284 nan 8.250 nan 0.000 0.462 474 A N 1.088 123.862 122.820 -0.077 0.000 2.430 474 A HA 0.393 4.713 4.320 0.000 0.000 0.300 474 A C 0.527 178.090 177.584 -0.035 0.000 1.124 474 A CA -0.621 51.333 52.037 -0.139 0.000 0.766 474 A CB 0.293 19.158 19.000 -0.225 0.000 1.328 474 A HN 0.925 nan 8.150 nan 0.000 0.424 475 H N 0.448 119.508 119.070 -0.017 0.000 2.407 475 H HA -0.270 4.286 4.556 0.000 0.000 0.274 475 H C 1.033 176.344 175.328 -0.029 0.000 1.148 475 H CA 2.070 58.102 56.048 -0.027 0.000 1.099 475 H CB 0.149 29.892 29.762 -0.032 0.000 1.359 475 H HN 0.750 nan 8.280 nan 0.000 0.463 476 E N 0.795 121.057 120.200 0.103 0.000 2.489 476 E HA -0.007 4.343 4.350 0.000 0.000 0.193 476 E C 0.535 177.151 176.600 0.027 0.000 1.057 476 E CA 0.406 56.833 56.400 0.044 0.000 0.866 476 E CB 0.390 30.109 29.700 0.031 0.000 0.916 476 E HN 0.618 nan 8.360 nan 0.000 0.500 477 E N 0.484 120.703 120.200 0.031 0.000 2.734 477 E HA 0.310 4.660 4.350 0.000 0.000 0.211 477 E C 0.149 176.763 176.600 0.024 0.000 0.991 477 E CA 0.058 56.469 56.400 0.019 0.000 1.065 477 E CB 0.707 30.413 29.700 0.009 0.000 1.047 477 E HN 0.321 nan 8.360 nan 0.000 0.470 478 G N 2.165 110.985 108.800 0.034 0.000 2.627 478 G HA2 -0.262 3.698 3.960 0.000 0.000 0.214 478 G HA3 -0.262 3.698 3.960 0.000 0.000 0.214 478 G C -0.760 174.177 174.900 0.060 0.000 1.331 478 G CA -0.427 44.696 45.100 0.038 0.000 0.891 478 G HN 0.380 nan 8.290 nan 0.000 0.539 479 R N -1.314 119.223 120.500 0.060 0.000 1.214 479 R HA -0.078 4.262 4.340 0.000 0.000 0.422 479 R C -2.906 173.464 176.300 0.116 0.000 1.262 479 R CA 0.355 56.502 56.100 0.079 0.000 0.706 479 R CB -1.297 29.047 30.300 0.073 0.000 2.601 479 R HN 0.865 nan 8.270 nan 0.000 0.510 480 P HA 0.058 nan 4.420 nan 0.000 0.268 480 P C 0.187 177.529 177.300 0.071 0.000 1.204 480 P CA -0.291 62.832 63.100 0.038 0.000 0.768 480 P CB 1.264 32.976 31.700 0.020 0.000 0.842 481 V N 2.640 122.546 119.914 -0.015 0.000 2.834 481 V HA 0.470 4.590 4.120 0.000 0.000 0.301 481 V C 0.107 176.196 176.094 -0.008 0.000 1.066 481 V CA 0.203 62.481 62.300 -0.037 0.000 1.052 481 V CB 1.228 32.911 31.823 -0.233 0.000 1.021 481 V HN 0.905 nan 8.190 nan 0.000 0.480 482 S N 4.755 120.466 115.700 0.018 0.000 2.632 482 S HA 0.514 4.984 4.470 0.000 0.000 0.289 482 S C 0.659 175.257 174.600 -0.004 0.000 1.115 482 S CA -0.694 57.508 58.200 0.004 0.000 0.889 482 S CB 1.455 64.667 63.200 0.019 0.000 1.116 482 S HN 0.683 nan 8.310 nan 0.000 0.486 483 I N 1.287 121.851 120.570 -0.010 0.000 2.657 483 I HA -0.176 3.994 4.170 0.000 0.000 0.261 483 I C 2.647 178.764 176.117 0.001 0.000 1.212 483 I CA 1.636 62.930 61.300 -0.010 0.000 1.453 483 I CB -0.960 37.035 38.000 -0.009 0.000 1.092 483 I HN 0.953 nan 8.210 nan 0.000 0.452 484 T N -2.978 111.582 114.554 0.009 0.000 2.942 484 T HA -0.094 4.256 4.350 0.000 0.000 0.265 484 T C 1.450 176.165 174.700 0.026 0.000 1.062 484 T CA 0.783 62.892 62.100 0.015 0.000 1.139 484 T CB -0.288 68.589 68.868 0.015 0.000 0.883 484 T HN 0.151 nan 8.240 nan 0.000 0.468 485 D N 1.374 121.797 120.400 0.040 0.000 2.311 485 D HA 0.052 4.692 4.640 0.000 0.000 0.212 485 D C 0.596 176.926 176.300 0.050 0.000 0.972 485 D CA 0.298 54.343 54.000 0.074 0.000 0.887 485 D CB -0.494 40.389 40.800 0.138 0.000 0.915 485 D HN 0.451 nan 8.370 nan 0.000 0.497 486 L N 1.847 123.081 121.223 0.017 0.000 2.562 486 L HA 0.012 4.352 4.340 0.000 0.000 0.271 486 L C 1.272 178.155 176.870 0.022 0.000 1.167 486 L CA 0.028 54.871 54.840 0.006 0.000 0.917 486 L CB 0.270 42.325 42.059 -0.005 0.000 1.187 486 L HN -0.109 nan 8.230 nan 0.000 0.482 487 R N 2.410 122.928 120.500 0.031 0.000 2.817 487 R HA 0.176 4.516 4.340 0.000 0.000 0.264 487 R C 0.441 176.760 176.300 0.032 0.000 1.009 487 R CA 0.892 57.016 56.100 0.039 0.000 1.133 487 R CB 0.392 30.725 30.300 0.055 0.000 1.013 487 R HN 0.893 nan 8.270 nan 0.000 0.453 488 G N 1.367 110.186 108.800 0.031 0.000 3.396 488 G HA2 -0.229 3.731 3.960 0.000 0.000 0.682 488 G HA3 -0.229 3.731 3.960 0.000 0.000 0.682 488 G C -0.408 174.505 174.900 0.022 0.000 0.924 488 G CA -0.302 44.815 45.100 0.027 0.000 0.770 488 G HN 0.537 nan 8.290 nan 0.000 0.484 489 S N 1.407 117.118 115.700 0.019 0.000 2.887 489 S HA 0.312 4.782 4.470 0.000 0.000 0.337 489 S C 1.872 176.481 174.600 0.016 0.000 1.209 489 S CA 0.889 59.099 58.200 0.016 0.000 1.186 489 S CB 0.472 63.680 63.200 0.014 0.000 0.925 489 S HN 2.229 nan 8.310 nan 0.000 0.522 490 G N 3.036 111.845 108.800 0.014 0.000 2.093 490 G HA2 -0.151 3.809 3.960 0.000 0.000 0.268 490 G HA3 -0.151 3.809 3.960 0.000 0.000 0.268 490 G C 0.971 175.879 174.900 0.014 0.000 0.697 490 G CA 0.479 45.586 45.100 0.013 0.000 0.827 490 G HN 0.880 nan 8.290 nan 0.000 0.445 491 A N 0.084 122.914 122.820 0.017 0.000 1.887 491 A HA 0.266 4.586 4.320 0.000 0.000 0.210 491 A C 2.318 179.914 177.584 0.020 0.000 1.221 491 A CA 1.409 53.457 52.037 0.018 0.000 0.635 491 A CB -0.191 18.822 19.000 0.021 0.000 0.881 491 A HN 0.759 nan 8.150 nan 0.000 0.456 492 L N 0.412 121.648 121.223 0.022 0.000 2.083 492 L HA -0.042 4.298 4.340 0.000 0.000 0.209 492 L C 2.172 179.052 176.870 0.017 0.000 1.083 492 L CA 2.176 57.029 54.840 0.023 0.000 0.752 492 L CB -1.438 40.635 42.059 0.023 0.000 0.899 492 L HN 0.511 nan 8.230 nan 0.000 0.433 493 R N -0.234 120.274 120.500 0.013 0.000 2.371 493 R HA -0.161 4.179 4.340 0.000 0.000 0.226 493 R C 1.652 177.959 176.300 0.012 0.000 1.132 493 R CA 1.500 57.605 56.100 0.008 0.000 1.027 493 R CB -0.147 30.157 30.300 0.006 0.000 0.848 493 R HN 0.670 nan 8.270 nan 0.000 0.479 494 Q N -1.029 118.780 119.800 0.016 0.000 2.586 494 Q HA 0.126 4.466 4.340 0.000 0.000 0.243 494 Q C 1.638 177.651 176.000 0.022 0.000 0.846 494 Q CA -0.323 55.490 55.803 0.017 0.000 0.959 494 Q CB 0.250 28.997 28.738 0.016 0.000 1.227 494 Q HN 0.163 nan 8.270 nan 0.000 0.611 495 L N 1.572 122.809 121.223 0.024 0.000 2.141 495 L HA 0.018 4.358 4.340 0.000 0.000 0.209 495 L C 1.247 178.137 176.870 0.032 0.000 1.094 495 L CA 1.210 56.067 54.840 0.029 0.000 0.763 495 L CB -1.213 40.865 42.059 0.032 0.000 0.908 495 L HN 0.138 nan 8.230 nan 0.000 0.437 496 S N -0.977 114.742 115.700 0.032 0.000 2.601 496 S HA 0.179 4.649 4.470 0.000 0.000 0.271 496 S C 0.705 175.328 174.600 0.039 0.000 1.305 496 S CA -0.741 57.481 58.200 0.036 0.000 1.022 496 S CB 1.496 64.716 63.200 0.034 0.000 0.940 496 S HN 0.187 nan 8.310 nan 0.000 0.525 497 D N 0.707 121.137 120.400 0.050 0.000 2.301 497 D HA 0.094 4.734 4.640 0.000 0.000 0.206 497 D C -0.038 176.305 176.300 0.071 0.000 0.979 497 D CA 0.922 54.961 54.000 0.065 0.000 0.874 497 D CB 0.226 41.074 40.800 0.080 0.000 0.968 497 D HN 0.547 nan 8.370 nan 0.000 0.510 498 T N 1.534 116.128 114.554 0.067 0.000 2.886 498 T HA 0.443 4.793 4.350 0.000 0.000 0.292 498 T C -0.425 174.284 174.700 0.015 0.000 1.012 498 T CA -0.586 61.546 62.100 0.054 0.000 0.982 498 T CB 2.388 71.313 68.868 0.095 0.000 1.018 498 T HN -0.143 nan 8.240 nan 0.000 0.451 499 I N 4.034 124.591 120.570 -0.023 0.000 2.420 499 I HA 0.403 4.573 4.170 0.000 0.000 0.282 499 I C -0.691 175.356 176.117 -0.116 0.000 1.019 499 I CA -0.737 60.529 61.300 -0.057 0.000 1.130 499 I CB 1.272 39.242 38.000 -0.050 0.000 1.262 499 I HN 0.524 nan 8.210 nan 0.000 0.454 500 I N 5.120 125.589 120.570 -0.168 0.000 2.330 500 I HA 0.562 4.732 4.170 0.000 0.000 0.289 500 I C 0.492 176.426 176.117 -0.305 0.000 1.001 500 I CA -0.374 60.757 61.300 -0.281 0.000 1.193 500 I CB 1.562 39.316 38.000 -0.410 0.000 1.345 500 I HN 0.579 nan 8.210 nan 0.000 0.461 501 A N 7.384 130.028 122.820 -0.295 0.000 2.350 501 A HA 0.845 5.165 4.320 0.000 0.000 0.324 501 A C -0.977 176.416 177.584 -0.318 0.000 1.118 501 A CA -0.505 51.361 52.037 -0.285 0.000 0.783 501 A CB 1.358 20.225 19.000 -0.222 0.000 1.236 501 A HN 0.546 nan 8.150 nan 0.000 0.457 502 L N 1.855 122.892 121.223 -0.310 0.000 2.313 502 L HA 0.481 4.821 4.340 0.000 0.000 0.283 502 L C -0.107 176.637 176.870 -0.209 0.000 1.013 502 L CA 0.280 54.954 54.840 -0.275 0.000 0.816 502 L CB 1.686 43.577 42.059 -0.281 0.000 1.236 502 L HN 0.782 nan 8.230 nan 0.000 0.419 503 E N 4.102 124.201 120.200 -0.168 0.000 2.199 503 E HA 0.804 5.154 4.350 0.000 0.000 0.269 503 E C -0.876 175.683 176.600 -0.068 0.000 0.899 503 E CA -0.948 55.384 56.400 -0.113 0.000 0.772 503 E CB 2.487 32.134 29.700 -0.089 0.000 1.155 503 E HN 0.496 nan 8.360 nan 0.000 0.408 504 R N 1.469 121.943 120.500 -0.042 0.000 2.664 504 R HA 0.297 4.637 4.340 0.000 0.000 0.266 504 R C -1.520 174.776 176.300 -0.007 0.000 1.046 504 R CA -0.892 55.194 56.100 -0.023 0.000 0.885 504 R CB 1.044 31.325 30.300 -0.031 0.000 1.254 504 R HN 0.492 nan 8.270 nan 0.000 0.465 505 N N 2.883 121.582 118.700 -0.002 0.000 2.699 505 N HA 0.008 4.748 4.740 0.000 0.000 0.232 505 N C 0.189 175.700 175.510 0.000 0.000 1.027 505 N CA -0.422 52.631 53.050 0.006 0.000 0.920 505 N CB 1.216 39.710 38.487 0.011 0.000 1.148 505 N HN 0.804 nan 8.380 nan 0.000 0.509 506 Q N 1.145 120.944 119.800 -0.002 0.000 2.368 506 Q HA -0.184 4.156 4.340 0.000 0.000 0.210 506 Q C 0.027 176.029 176.000 0.003 0.000 0.982 506 Q CA 1.154 56.955 55.803 -0.003 0.000 0.884 506 Q CB -0.143 28.590 28.738 -0.008 0.000 0.933 506 Q HN 0.475 nan 8.270 nan 0.000 0.460 507 Q N 0.752 120.555 119.800 0.005 0.000 2.936 507 Q HA 0.389 4.729 4.340 0.000 0.000 0.383 507 Q C -0.603 175.401 176.000 0.008 0.000 1.167 507 Q CA -0.010 55.797 55.803 0.007 0.000 1.038 507 Q CB 0.896 29.638 28.738 0.007 0.000 1.409 507 Q HN 0.433 nan 8.270 nan 0.000 0.448 508 G N -1.110 107.694 108.800 0.007 0.000 2.947 508 G HA2 0.146 4.106 3.960 0.000 0.000 0.293 508 G HA3 0.146 4.106 3.960 0.000 0.000 0.293 508 G C -0.232 174.672 174.900 0.007 0.000 1.243 508 G CA -0.487 44.617 45.100 0.007 0.000 0.802 508 G HN 0.187 nan 8.290 nan 0.000 0.560 509 D N -0.072 120.332 120.400 0.006 0.000 2.162 509 D HA 0.007 4.647 4.640 0.000 0.000 0.203 509 D C 1.059 177.359 176.300 0.000 0.000 0.967 509 D CA 1.075 55.079 54.000 0.006 0.000 0.840 509 D CB 0.214 41.020 40.800 0.011 0.000 0.972 509 D HN 0.172 nan 8.370 nan 0.000 0.482 510 M N 0.815 120.408 119.600 -0.013 0.000 2.854 510 M HA 0.219 4.699 4.480 0.000 0.000 0.203 510 M C -2.109 174.177 176.300 -0.023 0.000 1.069 510 M CA -1.542 53.740 55.300 -0.029 0.000 0.803 510 M CB 1.901 34.454 32.600 -0.079 0.000 1.380 510 M HN -0.277 nan 8.290 nan 0.000 0.494 511 P HA -0.157 nan 4.420 nan 0.000 0.215 511 P C 0.576 177.886 177.300 0.017 0.000 1.153 511 P CA 1.608 64.712 63.100 0.007 0.000 0.853 511 P CB -0.039 31.671 31.700 0.017 0.000 0.788 512 N N -0.965 117.762 118.700 0.044 0.000 2.494 512 N HA -0.024 4.716 4.740 0.000 0.000 0.182 512 N C 0.383 175.935 175.510 0.071 0.000 1.076 512 N CA 0.157 53.265 53.050 0.097 0.000 0.908 512 N CB -1.056 37.524 38.487 0.155 0.000 0.967 512 N HN 0.124 nan 8.380 nan 0.000 0.449 513 L N 1.317 122.543 121.223 0.005 0.000 2.433 513 L HA 0.294 4.634 4.340 0.000 0.000 0.275 513 L C -0.385 176.489 176.870 0.007 0.000 1.128 513 L CA -0.393 54.430 54.840 -0.029 0.000 0.875 513 L CB 0.606 42.558 42.059 -0.179 0.000 1.171 513 L HN -0.010 nan 8.230 nan 0.000 0.463 514 V N 7.334 127.280 119.914 0.053 0.000 2.495 514 V HA 0.472 4.592 4.120 0.000 0.000 0.298 514 V C -0.724 175.373 176.094 0.005 0.000 1.031 514 V CA -0.845 61.468 62.300 0.021 0.000 0.871 514 V CB 1.858 33.682 31.823 0.000 0.000 0.988 514 V HN 0.813 nan 8.190 nan 0.000 0.432 515 L N 7.177 128.348 121.223 -0.087 0.000 2.312 515 L HA 0.700 5.040 4.340 0.000 0.000 0.281 515 L C -0.878 175.806 176.870 -0.311 0.000 1.070 515 L CA -0.318 54.328 54.840 -0.325 0.000 0.805 515 L CB 1.705 43.583 42.059 -0.302 0.000 1.174 515 L HN 0.562 nan 8.230 nan 0.000 0.434 516 V N 5.792 125.482 119.914 -0.373 0.000 2.394 516 V HA 0.502 4.622 4.120 0.000 0.000 0.282 516 V C -0.059 175.870 176.094 -0.274 0.000 1.031 516 V CA -0.532 61.584 62.300 -0.308 0.000 0.881 516 V CB 1.312 32.983 31.823 -0.254 0.000 0.982 516 V HN 0.792 nan 8.190 nan 0.000 0.451 517 R N 4.291 124.644 120.500 -0.245 0.000 2.451 517 R HA 0.522 4.862 4.340 0.000 0.000 0.307 517 R C -1.422 174.778 176.300 -0.167 0.000 0.965 517 R CA -0.859 55.131 56.100 -0.183 0.000 0.865 517 R CB 1.334 31.540 30.300 -0.157 0.000 1.174 517 R HN 0.584 nan 8.270 nan 0.000 0.455 518 I N 5.701 126.196 120.570 -0.126 0.000 2.406 518 I HA -0.011 4.159 4.170 0.000 0.000 0.293 518 I C 0.970 177.042 176.117 -0.075 0.000 1.101 518 I CA -0.039 61.200 61.300 -0.102 0.000 1.334 518 I CB 1.155 39.119 38.000 -0.060 0.000 1.421 518 I HN 0.746 nan 8.210 nan 0.000 0.513 519 L N 6.493 127.666 121.223 -0.084 0.000 2.291 519 L HA 0.065 4.405 4.340 0.000 0.000 0.214 519 L C 0.798 177.647 176.870 -0.035 0.000 1.120 519 L CA 1.062 55.865 54.840 -0.062 0.000 0.799 519 L CB -0.704 41.312 42.059 -0.072 0.000 0.925 519 L HN 0.699 nan 8.230 nan 0.000 0.446 520 K N -2.080 118.304 120.400 -0.027 0.000 2.653 520 K HA 0.239 4.559 4.320 0.000 0.000 0.274 520 K C -1.851 174.760 176.600 0.018 0.000 0.974 520 K CA -0.661 55.625 56.287 -0.002 0.000 0.868 520 K CB 0.543 33.044 32.500 0.002 0.000 1.408 520 K HN -0.244 nan 8.250 nan 0.000 0.397 521 C N 5.118 124.444 119.300 0.043 0.000 3.296 521 C HA 0.380 4.840 4.460 0.000 0.000 0.317 521 C C 1.443 176.494 174.990 0.103 0.000 1.040 521 C CA -0.560 58.508 59.018 0.083 0.000 1.352 521 C CB 0.081 27.880 27.740 0.098 0.000 1.797 521 C HN 1.105 nan 8.230 nan 0.000 0.552 522 R N 1.471 122.030 120.500 0.098 0.000 2.179 522 R HA -0.224 4.116 4.340 0.000 0.000 0.238 522 R C 1.777 178.137 176.300 0.099 0.000 1.119 522 R CA 2.703 58.854 56.100 0.085 0.000 0.915 522 R CB -0.573 29.780 30.300 0.089 0.000 0.870 522 R HN 0.767 nan 8.270 nan 0.000 0.432 523 F N 0.751 120.717 119.950 0.026 0.000 2.176 523 F HA -0.314 4.213 4.527 0.000 0.000 0.301 523 F C 2.340 178.156 175.800 0.027 0.000 1.071 523 F CA 2.392 60.408 58.000 0.026 0.000 1.289 523 F CB -0.181 38.836 39.000 0.029 0.000 1.028 523 F HN 0.359 nan 8.300 nan 0.000 0.494 524 T N -4.844 109.826 114.554 0.194 0.000 2.999 524 T HA 0.386 4.736 4.350 0.000 0.000 0.247 524 T C 1.829 176.556 174.700 0.045 0.000 1.012 524 T CA 0.677 62.850 62.100 0.122 0.000 1.048 524 T CB 0.173 69.159 68.868 0.197 0.000 1.020 524 T HN 0.575 nan 8.240 nan 0.000 0.478 525 G N 1.611 110.440 108.800 0.048 0.000 2.212 525 G HA2 -0.246 3.714 3.960 0.000 0.000 0.266 525 G HA3 -0.246 3.714 3.960 0.000 0.000 0.266 525 G C -0.096 174.821 174.900 0.029 0.000 0.978 525 G CA 0.283 45.398 45.100 0.024 0.000 0.632 525 G HN 0.740 nan 8.290 nan 0.000 0.537 526 D N 2.001 122.428 120.400 0.045 0.000 2.359 526 D HA 0.501 5.141 4.640 0.000 0.000 0.250 526 D C 1.237 177.556 176.300 0.031 0.000 1.264 526 D CA 0.863 54.886 54.000 0.040 0.000 0.911 526 D CB 0.188 41.021 40.800 0.055 0.000 1.056 526 D HN 0.516 nan 8.370 nan 0.000 0.499 527 T N 0.206 114.769 114.554 0.016 0.000 2.876 527 T HA 0.876 5.226 4.350 0.000 0.000 0.277 527 T C 0.695 175.391 174.700 -0.007 0.000 0.997 527 T CA -0.081 62.020 62.100 0.001 0.000 0.966 527 T CB 1.536 70.402 68.868 -0.003 0.000 1.312 527 T HN 0.562 nan 8.240 nan 0.000 0.598 528 G N -0.172 108.614 108.800 -0.023 0.000 2.409 528 G HA2 0.050 4.010 3.960 0.000 0.000 0.421 528 G HA3 0.050 4.010 3.960 0.000 0.000 0.421 528 G C -0.953 173.917 174.900 -0.050 0.000 1.259 528 G CA -0.611 44.473 45.100 -0.027 0.000 1.011 528 G HN 0.989 nan 8.290 nan 0.000 0.497 529 I N 2.307 122.848 120.570 -0.047 0.000 2.363 529 I HA 0.394 4.564 4.170 0.000 0.000 0.292 529 I C 1.682 177.756 176.117 -0.071 0.000 1.075 529 I CA 0.239 61.486 61.300 -0.088 0.000 1.333 529 I CB 0.986 38.937 38.000 -0.082 0.000 1.415 529 I HN 0.860 nan 8.210 nan 0.000 0.502 530 A N 5.687 128.449 122.820 -0.097 0.000 1.840 530 A HA 0.361 4.681 4.320 0.000 0.000 0.214 530 A C 1.164 178.725 177.584 -0.039 0.000 1.198 530 A CA 1.428 53.433 52.037 -0.054 0.000 0.608 530 A CB -0.318 18.642 19.000 -0.066 0.000 0.839 530 A HN 0.818 nan 8.150 nan 0.000 0.443 531 G N -3.654 105.074 108.800 -0.120 0.000 2.435 531 G HA2 0.482 4.442 3.960 0.000 0.000 0.296 531 G HA3 0.482 4.442 3.960 0.000 0.000 0.296 531 G C -1.582 173.161 174.900 -0.263 0.000 1.240 531 G CA -0.469 44.599 45.100 -0.053 0.000 0.872 531 G HN 0.216 nan 8.290 nan 0.000 0.480 532 Y N -0.716 119.623 120.300 0.065 0.000 2.605 532 Y HA 0.857 5.407 4.550 0.000 0.000 0.343 532 Y C 0.545 176.477 175.900 0.053 0.000 1.036 532 Y CA -0.781 57.348 58.100 0.049 0.000 1.065 532 Y CB 2.466 40.970 38.460 0.074 0.000 1.288 532 Y HN 0.518 nan 8.280 nan 0.000 0.481 533 M N 0.696 120.416 119.600 0.200 0.000 2.622 533 M HA 0.460 4.940 4.480 0.000 0.000 0.276 533 M C -1.683 174.698 176.300 0.136 0.000 1.265 533 M CA -0.831 54.563 55.300 0.158 0.000 0.850 533 M CB 3.255 35.949 32.600 0.157 0.000 1.720 533 M HN 0.533 nan 8.290 nan 0.000 0.465 534 E N 0.867 121.142 120.200 0.126 0.000 2.234 534 E HA 0.313 4.663 4.350 0.000 0.000 0.266 534 E C -1.942 174.743 176.600 0.143 0.000 0.877 534 E CA -0.724 55.742 56.400 0.110 0.000 0.758 534 E CB 2.907 32.644 29.700 0.061 0.000 1.170 534 E HN 0.486 nan 8.360 nan 0.000 0.415 535 Y N 2.859 123.185 120.300 0.043 0.000 2.436 535 Y HA 0.039 4.589 4.550 0.000 0.000 0.336 535 Y C 0.148 176.077 175.900 0.049 0.000 1.049 535 Y CA -0.095 58.035 58.100 0.050 0.000 1.294 535 Y CB 0.384 38.864 38.460 0.033 0.000 1.179 535 Y HN 0.481 nan 8.280 nan 0.000 0.520 536 N N 5.835 124.186 118.700 -0.582 0.000 2.645 536 N HA 0.087 4.827 4.740 0.000 0.000 0.233 536 N C 0.477 175.681 175.510 -0.510 0.000 1.058 536 N CA -0.297 52.523 53.050 -0.382 0.000 0.942 536 N CB 0.360 38.718 38.487 -0.216 0.000 1.210 536 N HN 0.727 nan 8.380 nan 0.000 0.512 537 K N 0.953 121.181 120.400 -0.287 0.000 2.374 537 K HA -0.196 4.124 4.320 0.000 0.000 0.202 537 K C 0.908 177.466 176.600 -0.070 0.000 1.044 537 K CA 1.066 57.296 56.287 -0.096 0.000 0.933 537 K CB 0.196 32.720 32.500 0.040 0.000 0.745 537 K HN 0.610 nan 8.250 nan 0.000 0.474 538 E N -0.506 119.636 120.200 -0.096 0.000 2.079 538 E HA -0.061 4.289 4.350 0.000 0.000 0.191 538 E C 2.239 178.815 176.600 -0.039 0.000 0.961 538 E CA 1.668 58.039 56.400 -0.049 0.000 0.823 538 E CB -0.129 29.543 29.700 -0.046 0.000 0.789 538 E HN 0.439 nan 8.360 nan 0.000 0.459 539 T N -2.858 111.660 114.554 -0.059 0.000 3.009 539 T HA 0.182 4.532 4.350 0.000 0.000 0.258 539 T C 1.635 176.399 174.700 0.107 0.000 1.063 539 T CA 1.200 63.315 62.100 0.025 0.000 1.139 539 T CB 0.242 69.107 68.868 -0.005 0.000 0.890 539 T HN 0.278 nan 8.240 nan 0.000 0.471 540 G N 0.105 108.858 108.800 -0.078 0.000 2.195 540 G HA2 -0.193 3.767 3.960 0.000 0.000 0.246 540 G HA3 -0.193 3.767 3.960 0.000 0.000 0.246 540 G C -0.107 174.777 174.900 -0.027 0.000 0.984 540 G CA -0.197 44.848 45.100 -0.091 0.000 0.633 540 G HN 0.519 nan 8.290 nan 0.000 0.525 541 W N -0.551 120.628 121.300 -0.202 0.000 2.183 541 W HA 0.715 5.375 4.660 0.000 0.000 0.348 541 W C 0.317 176.791 176.519 -0.076 0.000 1.257 541 W CA -0.716 56.573 57.345 -0.094 0.000 1.324 541 W CB 0.509 29.911 29.460 -0.096 0.000 1.144 541 W HN 0.039 nan 8.180 nan 0.000 0.622 542 L N 2.879 124.271 121.223 0.281 0.000 2.360 542 L HA 0.284 4.624 4.340 0.000 0.000 0.265 542 L C -0.277 176.734 176.870 0.235 0.000 1.066 542 L CA -0.748 54.245 54.840 0.255 0.000 0.929 542 L CB -0.477 41.733 42.059 0.251 0.000 1.306 542 L HN 0.342 nan 8.230 nan 0.000 0.434 543 E N 5.142 125.448 120.200 0.177 0.000 2.349 543 E HA 0.284 4.634 4.350 0.000 0.000 0.265 543 E C -2.201 174.470 176.600 0.119 0.000 1.064 543 E CA -1.671 54.805 56.400 0.126 0.000 0.886 543 E CB 0.420 30.150 29.700 0.051 0.000 1.036 543 E HN 0.375 nan 8.360 nan 0.000 0.413 544 P HA -0.023 nan 4.420 nan 0.000 0.271 544 P C -0.714 176.647 177.300 0.102 0.000 1.216 544 P CA 0.015 63.183 63.100 0.114 0.000 0.776 544 P CB 1.462 33.222 31.700 0.101 0.000 0.881 545 S N 1.625 117.404 115.700 0.132 0.000 2.786 545 S HA 0.671 5.141 4.470 0.000 0.000 0.307 545 S C -0.631 174.050 174.600 0.134 0.000 1.121 545 S CA -0.513 57.760 58.200 0.121 0.000 0.975 545 S CB 0.704 63.980 63.200 0.126 0.000 1.220 545 S HN 0.532 nan 8.310 nan 0.000 0.550 546 S N 1.556 117.323 115.700 0.112 0.000 2.746 546 S HA 0.637 5.107 4.470 0.000 0.000 0.273 546 S C -1.122 173.535 174.600 0.095 0.000 1.172 546 S CA -0.582 57.675 58.200 0.094 0.000 1.116 546 S CB 0.589 63.823 63.200 0.056 0.000 1.057 546 S HN 0.765 nan 8.310 nan 0.000 0.483 547 Y N 1.862 122.076 120.300 -0.144 0.000 2.670 547 Y HA 0.743 5.293 4.550 0.000 0.000 0.334 547 Y C -1.629 174.052 175.900 -0.365 0.000 1.185 547 Y CA -0.297 57.613 58.100 -0.318 0.000 1.053 547 Y CB 1.828 39.965 38.460 -0.539 0.000 1.298 547 Y HN 1.005 nan 8.280 nan 0.000 0.459 548 S N 1.595 116.482 115.700 -1.356 0.000 2.616 548 S HA 0.666 5.136 4.470 0.000 0.000 0.276 548 S C -0.765 173.244 174.600 -0.985 0.000 1.159 548 S CA -0.346 57.358 58.200 -0.827 0.000 1.000 548 S CB 0.755 63.740 63.200 -0.359 0.000 1.117 548 S HN 1.238 nan 8.310 nan 0.000 0.464 549 G N 0.000 108.502 108.800 -0.496 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 44.993 45.100 -0.179 0.000 0.502 549 G HN 0.000 nan 8.290 nan 0.000 0.925