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 3fy0_1_A DATA FIRST_RESID 249 DATA SEQUENCE SDEEILEKLR SIVSVGDPKK KYTRFEKIGQ GASGTVYTAM DVATGQEVAI DATA SEQUENCE RQMNLQQQPK KELIINEILV MRENKNPNIV NYLDSYLVGD ELWVVMEYLA DATA SEQUENCE GGSLTDVVTE TCMDEGQIAA VCRECLQALE FLHSNQVIHR DIKSDNILLG DATA SEQUENCE MDGSVKLTDF GFCAQITPEQ SKRSXMVGTP YWMAPEVVTR KAYGPKVDIW DATA SEQUENCE SLGIMAIEMI EGEPPYLNEN PLRALYLIAT NGTPELQNPE KLSAIFRDFL DATA SEQUENCE NRCLEMDVEK RGSAKELLQH QFLKIAKPLS SLTPLIAAAK EAT 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 249 S HA 0.000 nan 4.470 nan 0.000 0.327 249 S C 0.000 174.599 174.600 -0.001 0.000 1.055 249 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 249 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 250 D N 1.905 122.305 120.400 -0.000 0.000 2.178 250 D HA -0.004 4.638 4.640 0.002 0.000 0.201 250 D C 2.191 178.493 176.300 0.003 0.000 0.980 250 D CA 1.981 55.981 54.000 0.001 0.000 0.842 250 D CB -0.323 40.477 40.800 0.001 0.000 0.948 250 D HN 0.878 nan 8.370 nan 0.000 0.472 251 E N 1.203 121.405 120.200 0.003 0.000 2.028 251 E HA -0.212 4.139 4.350 0.002 0.000 0.191 251 E C 1.904 178.507 176.600 0.005 0.000 0.988 251 E CA 1.536 57.940 56.400 0.005 0.000 0.799 251 E CB -0.911 28.791 29.700 0.005 0.000 0.755 251 E HN 0.501 nan 8.360 nan 0.000 0.447 252 E N -0.322 119.880 120.200 0.003 0.000 2.110 252 E HA -0.099 4.252 4.350 0.002 0.000 0.193 252 E C 2.179 178.779 176.600 0.001 0.000 0.988 252 E CA 0.991 57.392 56.400 0.002 0.000 0.804 252 E CB -0.267 29.433 29.700 -0.000 0.000 0.745 252 E HN 0.586 nan 8.360 nan 0.000 0.458 253 I N 0.757 121.326 120.570 -0.001 0.000 2.118 253 I HA -0.344 3.827 4.170 0.002 0.000 0.241 253 I C 2.382 178.501 176.117 0.003 0.000 1.070 253 I CA 1.222 62.520 61.300 -0.002 0.000 1.327 253 I CB -0.235 37.762 38.000 -0.005 0.000 1.034 253 I HN 0.234 nan 8.210 nan 0.000 0.405 254 L N -0.078 121.149 121.223 0.007 0.000 2.083 254 L HA -0.207 4.135 4.340 0.002 0.000 0.209 254 L C 2.645 179.524 176.870 0.016 0.000 1.083 254 L CA 1.145 55.994 54.840 0.015 0.000 0.752 254 L CB -0.626 41.444 42.059 0.018 0.000 0.899 254 L HN 0.258 nan 8.230 nan 0.000 0.433 255 E N 0.186 120.393 120.200 0.012 0.000 2.072 255 E HA -0.232 4.119 4.350 0.002 0.000 0.191 255 E C 2.068 178.673 176.600 0.009 0.000 0.985 255 E CA 1.053 57.460 56.400 0.011 0.000 0.801 255 E CB -0.072 29.633 29.700 0.009 0.000 0.750 255 E HN 0.240 nan 8.360 nan 0.000 0.452 256 K N 1.099 121.502 120.400 0.004 0.000 2.057 256 K HA -0.064 4.257 4.320 0.002 0.000 0.207 256 K C 2.177 178.777 176.600 0.000 0.000 1.049 256 K CA 0.881 57.168 56.287 -0.001 0.000 0.931 256 K CB -0.415 32.081 32.500 -0.006 0.000 0.714 256 K HN 0.052 nan 8.250 nan 0.000 0.440 257 L N -0.044 121.182 121.223 0.005 0.000 2.093 257 L HA -0.134 4.207 4.340 0.002 0.000 0.208 257 L C 2.930 179.813 176.870 0.021 0.000 1.085 257 L CA 1.588 56.434 54.840 0.010 0.000 0.755 257 L CB -0.672 41.398 42.059 0.018 0.000 0.904 257 L HN 0.279 nan 8.230 nan 0.000 0.435 258 R N 0.466 120.981 120.500 0.025 0.000 2.091 258 R HA -0.209 4.132 4.340 0.002 0.000 0.238 258 R C 2.435 178.747 176.300 0.019 0.000 1.136 258 R CA 1.993 58.110 56.100 0.029 0.000 0.959 258 R CB -2.021 28.297 30.300 0.030 0.000 0.856 258 R HN 0.653 nan 8.270 nan 0.000 0.437 259 S N 0.122 115.829 115.700 0.012 0.000 2.399 259 S HA -0.068 4.403 4.470 0.002 0.000 0.231 259 S C 2.140 176.744 174.600 0.006 0.000 1.022 259 S CA 1.522 59.727 58.200 0.008 0.000 0.983 259 S CB -0.341 62.861 63.200 0.004 0.000 0.803 259 S HN 0.577 nan 8.310 nan 0.000 0.480 260 I N 2.041 122.613 120.570 0.004 0.000 2.400 260 I HA 0.053 4.224 4.170 0.002 0.000 0.248 260 I C 1.130 177.256 176.117 0.015 0.000 1.109 260 I CA 0.282 61.585 61.300 0.005 0.000 1.425 260 I CB -0.162 37.830 38.000 -0.013 0.000 1.094 260 I HN 0.289 nan 8.210 nan 0.000 0.425 261 V N -0.503 119.415 119.914 0.006 0.000 2.963 261 V HA 0.180 4.301 4.120 0.002 0.000 0.306 261 V C 0.575 176.608 176.094 -0.102 0.000 1.077 261 V CA -0.835 61.444 62.300 -0.036 0.000 1.124 261 V CB 0.671 32.496 31.823 0.003 0.000 0.987 261 V HN 0.105 nan 8.190 nan 0.000 0.487 262 S N 2.351 117.884 115.700 -0.278 0.000 2.573 262 S HA 0.348 4.820 4.470 0.002 0.000 0.277 262 S C 0.216 174.743 174.600 -0.122 0.000 1.346 262 S CA -0.064 57.971 58.200 -0.275 0.000 1.034 262 S CB 1.071 63.956 63.200 -0.526 0.000 0.879 262 S HN 1.536 nan 8.310 nan 0.000 0.528 263 V N 0.944 120.867 119.914 0.016 0.000 2.924 263 V HA 0.781 4.902 4.120 0.002 0.000 0.305 263 V C 0.907 177.128 176.094 0.210 0.000 1.073 263 V CA 0.338 62.695 62.300 0.095 0.000 1.098 263 V CB -0.326 31.536 31.823 0.064 0.000 1.000 263 V HN 1.365 nan 8.190 nan 0.000 0.484 264 G N 2.155 111.065 108.800 0.184 0.000 2.527 264 G HA2 -0.174 3.787 3.960 0.002 0.000 0.227 264 G HA3 -0.174 3.787 3.960 0.002 0.000 0.227 264 G C -0.549 174.447 174.900 0.160 0.000 1.291 264 G CA 0.262 45.450 45.100 0.146 0.000 0.904 264 G HN 1.326 nan 8.290 nan 0.000 0.577 265 D N 0.943 121.336 120.400 -0.011 0.000 2.185 265 D HA 0.497 5.138 4.640 0.002 0.000 0.247 265 D C -0.964 175.019 176.300 -0.528 0.000 1.027 265 D CA -1.431 52.446 54.000 -0.206 0.000 0.861 265 D CB 2.233 42.921 40.800 -0.187 0.000 1.202 265 D HN 0.080 nan 8.370 nan 0.000 0.453 266 P HA -0.071 nan 4.420 nan 0.000 0.221 266 P C 0.693 177.742 177.300 -0.418 0.000 1.150 266 P CA 0.787 63.259 63.100 -1.047 0.000 0.800 266 P CB 0.412 31.529 31.700 -0.971 0.000 0.787 267 K N 0.031 120.166 120.400 -0.442 0.000 2.515 267 K HA -0.077 4.244 4.320 0.002 0.000 0.196 267 K C 2.066 178.562 176.600 -0.174 0.000 1.038 267 K CA 0.695 56.820 56.287 -0.270 0.000 0.967 267 K CB -0.213 32.053 32.500 -0.390 0.000 0.780 267 K HN 0.079 nan 8.250 nan 0.000 0.483 268 K N 0.621 120.897 120.400 -0.206 0.000 2.305 268 K HA -0.038 4.284 4.320 0.002 0.000 0.199 268 K C 1.681 178.179 176.600 -0.170 0.000 1.047 268 K CA 0.984 57.178 56.287 -0.155 0.000 0.976 268 K CB 0.296 32.719 32.500 -0.127 0.000 0.765 268 K HN -0.096 nan 8.250 nan 0.000 0.474 269 K N -1.104 119.148 120.400 -0.246 0.000 2.425 269 K HA 0.114 4.435 4.320 0.002 0.000 0.201 269 K C -0.875 175.327 176.600 -0.663 0.000 1.128 269 K CA -0.063 55.952 56.287 -0.454 0.000 1.000 269 K CB 0.631 32.797 32.500 -0.556 0.000 0.961 269 K HN -0.066 nan 8.250 nan 0.000 0.555 270 Y N -0.651 119.607 120.300 -0.070 0.000 2.442 270 Y HA 0.190 4.741 4.550 0.002 0.000 0.344 270 Y C 0.805 176.744 175.900 0.065 0.000 0.976 270 Y CA -0.829 57.242 58.100 -0.047 0.000 1.040 270 Y CB 2.371 40.766 38.460 -0.109 0.000 1.228 270 Y HN -0.050 nan 8.280 nan 0.000 0.451 271 T N -2.109 112.526 114.554 0.135 0.000 3.125 271 T HA 0.131 4.482 4.350 0.002 0.000 0.252 271 T C 0.924 175.710 174.700 0.142 0.000 0.981 271 T CA -0.279 61.898 62.100 0.128 0.000 1.069 271 T CB 0.056 68.942 68.868 0.030 0.000 1.091 271 T HN 0.446 nan 8.240 nan 0.000 0.460 272 R N 0.956 121.463 120.500 0.012 0.000 4.390 272 R HA 0.369 4.710 4.340 0.002 0.000 0.229 272 R C -1.190 175.082 176.300 -0.047 0.000 1.674 272 R CA -0.634 55.464 56.100 -0.003 0.000 1.526 272 R CB -1.023 29.260 30.300 -0.030 0.000 1.418 272 R HN 0.222 nan 8.270 nan 0.000 0.790 273 F N 1.375 121.279 119.950 -0.076 0.000 2.533 273 F HA 0.063 4.591 4.527 0.002 0.000 0.378 273 F C 0.701 176.502 175.800 0.002 0.000 1.070 273 F CA 0.687 58.621 58.000 -0.109 0.000 1.172 273 F CB 0.652 39.475 39.000 -0.296 0.000 1.085 273 F HN 0.259 nan 8.300 nan 0.000 0.552 274 E N 4.727 125.049 120.200 0.205 0.000 2.265 274 E HA 0.156 4.507 4.350 0.002 0.000 0.262 274 E C -0.920 175.870 176.600 0.316 0.000 0.889 274 E CA -0.928 55.602 56.400 0.217 0.000 0.789 274 E CB 1.120 30.862 29.700 0.070 0.000 1.221 274 E HN 0.519 nan 8.360 nan 0.000 0.414 275 K N 4.570 125.177 120.400 0.345 0.000 2.401 275 K HA 0.097 4.418 4.320 0.002 0.000 0.278 275 K C 0.885 177.474 176.600 -0.019 0.000 1.018 275 K CA 0.318 56.636 56.287 0.052 0.000 0.981 275 K CB 0.417 32.899 32.500 -0.030 0.000 0.933 275 K HN 0.655 nan 8.250 nan 0.000 0.477 276 I N -0.209 120.306 120.570 -0.093 0.000 4.592 276 I HA 0.410 4.582 4.170 0.002 0.000 0.329 276 I C 0.497 176.583 176.117 -0.052 0.000 1.309 276 I CA -0.527 60.743 61.300 -0.050 0.000 1.243 276 I CB 1.180 39.156 38.000 -0.040 0.000 1.241 276 I HN 0.542 nan 8.210 nan 0.000 0.434 277 G N 0.878 109.618 108.800 -0.099 0.000 2.684 277 G HA2 0.578 4.539 3.960 0.002 0.000 0.290 277 G HA3 0.578 4.539 3.960 0.002 0.000 0.290 277 G C -2.202 172.631 174.900 -0.111 0.000 1.425 277 G CA -0.409 44.646 45.100 -0.075 0.000 0.822 277 G HN 0.152 nan 8.290 nan 0.000 0.482 278 Q N -0.402 119.354 119.800 -0.073 0.000 2.331 278 Q HA 0.582 4.923 4.340 0.002 0.000 0.272 278 Q C -0.386 175.584 176.000 -0.051 0.000 1.062 278 Q CA -0.840 54.919 55.803 -0.074 0.000 0.806 278 Q CB 2.159 30.865 28.738 -0.052 0.000 1.312 278 Q HN 0.873 nan 8.270 nan 0.000 0.431 279 G N 1.395 110.161 108.800 -0.057 0.000 2.437 279 G HA2 0.675 4.636 3.960 0.002 0.000 0.319 279 G HA3 0.675 4.636 3.960 0.002 0.000 0.319 279 G C -0.107 174.776 174.900 -0.028 0.000 1.158 279 G CA 0.292 45.367 45.100 -0.042 0.000 0.899 279 G HN 1.140 nan 8.290 nan 0.000 0.502 280 A N 0.344 123.155 122.820 -0.016 0.000 5.691 280 A HA -0.224 4.098 4.320 0.002 0.000 0.271 280 A C 2.228 179.799 177.584 -0.021 0.000 2.133 280 A CA 1.557 53.588 52.037 -0.010 0.000 0.713 280 A CB -1.777 17.221 19.000 -0.003 0.000 1.115 280 A HN 2.076 nan 8.150 nan 0.000 0.356 281 S N -0.837 114.850 115.700 -0.021 0.000 2.353 281 S HA 0.326 4.797 4.470 0.002 0.000 0.222 281 S C 1.144 175.711 174.600 -0.056 0.000 1.035 281 S CA 2.431 60.610 58.200 -0.035 0.000 1.025 281 S CB -0.612 62.569 63.200 -0.032 0.000 0.902 281 S HN 2.618 nan 8.310 nan 0.000 0.440 282 G N -1.254 107.509 108.800 -0.062 0.000 2.523 282 G HA2 0.425 4.387 3.960 0.002 0.000 0.291 282 G HA3 0.425 4.387 3.960 0.002 0.000 0.291 282 G C -1.293 173.539 174.900 -0.113 0.000 1.450 282 G CA -0.593 44.451 45.100 -0.094 0.000 0.790 282 G HN 0.093 nan 8.290 nan 0.000 0.496 283 T N 0.881 115.340 114.554 -0.158 0.000 2.817 283 T HA 0.395 4.746 4.350 0.002 0.000 0.295 283 T C 0.469 174.986 174.700 -0.304 0.000 0.958 283 T CA 0.088 62.035 62.100 -0.254 0.000 1.157 283 T CB 0.800 69.492 68.868 -0.294 0.000 0.898 283 T HN 0.481 nan 8.240 nan 0.000 0.536 284 V N 4.917 124.656 119.914 -0.293 0.000 2.472 284 V HA 0.490 4.611 4.120 0.002 0.000 0.290 284 V C -0.639 175.276 176.094 -0.300 0.000 1.037 284 V CA -0.769 61.421 62.300 -0.183 0.000 0.908 284 V CB 0.754 32.535 31.823 -0.071 0.000 0.985 284 V HN 0.778 nan 8.190 nan 0.000 0.454 285 Y N 1.029 121.357 120.300 0.046 0.000 2.602 285 Y HA 0.650 5.201 4.550 0.002 0.000 0.342 285 Y C 0.684 176.482 175.900 -0.170 0.000 1.029 285 Y CA -0.858 57.246 58.100 0.007 0.000 1.080 285 Y CB 2.262 40.819 38.460 0.162 0.000 1.284 285 Y HN 0.691 nan 8.280 nan 0.000 0.485 286 T N -0.684 113.822 114.554 -0.080 0.000 2.945 286 T HA 0.965 5.316 4.350 0.002 0.000 0.286 286 T C -0.513 173.971 174.700 -0.360 0.000 1.025 286 T CA -0.467 61.439 62.100 -0.323 0.000 1.039 286 T CB 1.819 70.402 68.868 -0.475 0.000 1.068 286 T HN 1.034 nan 8.240 nan 0.000 0.497 287 A N 0.085 122.673 122.820 -0.386 0.000 2.515 287 A HA 0.820 5.142 4.320 0.002 0.000 0.292 287 A C -0.832 176.646 177.584 -0.176 0.000 1.065 287 A CA -0.696 51.087 52.037 -0.423 0.000 0.641 287 A CB 0.481 18.898 19.000 -0.972 0.000 1.306 287 A HN 2.008 nan 8.150 nan 0.000 0.441 288 M N 0.699 120.255 119.600 -0.072 0.000 2.321 288 M HA 0.666 5.147 4.480 0.002 0.000 0.315 288 M C -0.517 175.838 176.300 0.092 0.000 1.052 288 M CA -0.665 54.649 55.300 0.024 0.000 0.936 288 M CB 1.083 33.679 32.600 -0.007 0.000 1.639 288 M HN 0.859 nan 8.290 nan 0.000 0.433 289 D N 2.822 123.289 120.400 0.112 0.000 2.349 289 D HA 0.272 4.913 4.640 0.002 0.000 0.266 289 D C 1.176 177.407 176.300 -0.114 0.000 1.293 289 D CA 0.138 54.084 54.000 -0.090 0.000 0.926 289 D CB 0.939 41.742 40.800 0.005 0.000 1.090 289 D HN 0.475 nan 8.370 nan 0.000 0.502 290 V N 4.644 124.455 119.914 -0.172 0.000 2.407 290 V HA -0.229 3.892 4.120 0.002 0.000 0.248 290 V C 2.632 178.674 176.094 -0.086 0.000 1.055 290 V CA 1.683 63.921 62.300 -0.105 0.000 1.049 290 V CB -1.122 30.639 31.823 -0.103 0.000 0.662 290 V HN 0.638 nan 8.190 nan 0.000 0.455 291 A N 1.553 124.308 122.820 -0.108 0.000 1.873 291 A HA -0.276 4.046 4.320 0.002 0.000 0.218 291 A C 2.452 180.005 177.584 -0.053 0.000 1.193 291 A CA 3.200 55.190 52.037 -0.077 0.000 0.629 291 A CB -1.054 17.895 19.000 -0.085 0.000 0.826 291 A HN 0.677 nan 8.150 nan 0.000 0.447 292 T N -5.375 109.150 114.554 -0.049 0.000 3.015 292 T HA 0.420 4.772 4.350 0.002 0.000 0.250 292 T C 1.498 176.189 174.700 -0.015 0.000 1.057 292 T CA 1.089 63.173 62.100 -0.026 0.000 1.066 292 T CB 0.194 69.052 68.868 -0.017 0.000 0.959 292 T HN 1.845 nan 8.240 nan 0.000 0.488 293 G N 1.534 110.324 108.800 -0.017 0.000 2.148 293 G HA2 -0.309 3.652 3.960 0.002 0.000 0.254 293 G HA3 -0.309 3.652 3.960 0.002 0.000 0.254 293 G C -0.105 174.803 174.900 0.013 0.000 0.981 293 G CA 0.310 45.408 45.100 -0.004 0.000 0.670 293 G HN 0.923 nan 8.290 nan 0.000 0.528 294 Q N 0.537 120.350 119.800 0.022 0.000 2.289 294 Q HA 0.373 4.714 4.340 0.002 0.000 0.273 294 Q C 0.440 176.478 176.000 0.062 0.000 1.029 294 Q CA -0.099 55.730 55.803 0.043 0.000 0.896 294 Q CB 0.331 29.098 28.738 0.047 0.000 1.182 294 Q HN 0.546 nan 8.270 nan 0.000 0.385 295 E N 3.016 123.260 120.200 0.073 0.000 2.344 295 E HA 0.249 4.600 4.350 0.002 0.000 0.270 295 E C -0.878 175.790 176.600 0.113 0.000 1.021 295 E CA -0.498 55.953 56.400 0.085 0.000 0.887 295 E CB 0.786 30.571 29.700 0.142 0.000 0.997 295 E HN 0.468 nan 8.360 nan 0.000 0.429 296 V N 0.633 120.563 119.914 0.027 0.000 3.074 296 V HA 0.907 5.028 4.120 0.002 0.000 0.314 296 V C -0.694 175.349 176.094 -0.085 0.000 1.117 296 V CA -0.818 61.488 62.300 0.010 0.000 1.014 296 V CB 1.628 33.424 31.823 -0.044 0.000 1.057 296 V HN 0.727 nan 8.190 nan 0.000 0.438 297 A N 2.930 125.745 122.820 -0.008 0.000 2.303 297 A HA 0.897 5.218 4.320 0.002 0.000 0.320 297 A C -0.623 176.958 177.584 -0.006 0.000 1.192 297 A CA -0.638 51.388 52.037 -0.020 0.000 0.821 297 A CB 0.455 19.533 19.000 0.130 0.000 1.188 297 A HN 0.882 nan 8.150 nan 0.000 0.492 298 I N 2.360 122.948 120.570 0.030 0.000 2.406 298 I HA 0.405 4.576 4.170 0.002 0.000 0.290 298 I C 0.131 176.402 176.117 0.257 0.000 0.999 298 I CA -0.531 60.864 61.300 0.159 0.000 1.124 298 I CB 1.887 40.015 38.000 0.213 0.000 1.289 298 I HN 0.623 nan 8.210 nan 0.000 0.441 299 R N 4.988 125.609 120.500 0.202 0.000 2.265 299 R HA 0.318 4.659 4.340 0.002 0.000 0.319 299 R C -0.519 175.795 176.300 0.024 0.000 1.006 299 R CA -0.548 55.611 56.100 0.099 0.000 0.880 299 R CB 1.711 32.046 30.300 0.058 0.000 1.077 299 R HN 0.589 nan 8.270 nan 0.000 0.454 300 Q N 4.458 124.170 119.800 -0.146 0.000 2.325 300 Q HA 0.359 4.700 4.340 0.002 0.000 0.262 300 Q C -1.129 174.647 176.000 -0.373 0.000 0.968 300 Q CA -0.357 55.102 55.803 -0.573 0.000 0.877 300 Q CB 1.289 29.565 28.738 -0.769 0.000 1.253 300 Q HN 0.519 nan 8.270 nan 0.000 0.448 301 M N 3.556 122.932 119.600 -0.373 0.000 2.259 301 M HA 0.287 4.768 4.480 0.002 0.000 0.304 301 M C -0.797 175.388 176.300 -0.192 0.000 1.019 301 M CA -0.847 54.327 55.300 -0.211 0.000 0.922 301 M CB 1.827 34.347 32.600 -0.132 0.000 1.600 301 M HN 0.510 nan 8.290 nan 0.000 0.433 302 N N 3.140 121.760 118.700 -0.133 0.000 2.406 302 N HA 0.240 4.981 4.740 0.002 0.000 0.251 302 N C 0.357 175.831 175.510 -0.059 0.000 1.069 302 N CA 0.032 53.031 53.050 -0.086 0.000 0.947 302 N CB 0.673 39.122 38.487 -0.063 0.000 1.111 302 N HN 0.751 nan 8.380 nan 0.000 0.497 303 L N 2.716 123.912 121.223 -0.045 0.000 2.141 303 L HA -0.176 4.165 4.340 0.002 0.000 0.209 303 L C 2.568 179.425 176.870 -0.021 0.000 1.094 303 L CA 1.452 56.274 54.840 -0.030 0.000 0.763 303 L CB -0.642 41.406 42.059 -0.018 0.000 0.908 303 L HN 0.701 nan 8.230 nan 0.000 0.437 304 Q N 0.660 120.450 119.800 -0.017 0.000 2.364 304 Q HA -0.221 4.120 4.340 0.002 0.000 0.207 304 Q C 1.873 177.865 176.000 -0.013 0.000 0.970 304 Q CA 1.598 57.394 55.803 -0.011 0.000 0.888 304 Q CB -0.668 28.066 28.738 -0.007 0.000 0.951 304 Q HN 0.812 nan 8.270 nan 0.000 0.469 305 Q N -1.401 118.387 119.800 -0.019 0.000 2.217 305 Q HA 0.214 4.555 4.340 0.002 0.000 0.217 305 Q C 0.459 176.447 176.000 -0.021 0.000 0.844 305 Q CA -0.047 55.745 55.803 -0.019 0.000 0.957 305 Q CB 0.366 29.092 28.738 -0.021 0.000 1.127 305 Q HN 0.407 nan 8.270 nan 0.000 0.503 306 Q N 2.944 122.729 119.800 -0.026 0.000 2.307 306 Q HA 0.177 4.518 4.340 0.002 0.000 0.259 306 Q C -1.667 174.320 176.000 -0.021 0.000 0.998 306 Q CA -1.970 53.816 55.803 -0.028 0.000 0.923 306 Q CB 1.376 30.091 28.738 -0.038 0.000 1.196 306 Q HN 0.103 nan 8.270 nan 0.000 0.416 307 P HA -0.106 nan 4.420 nan 0.000 0.216 307 P C -0.652 176.641 177.300 -0.011 0.000 1.153 307 P CA 1.148 64.243 63.100 -0.009 0.000 0.844 307 P CB 0.438 32.138 31.700 -0.000 0.000 0.787 308 K N -0.095 120.293 120.400 -0.020 0.000 2.562 308 K HA 0.372 4.693 4.320 0.002 0.000 0.206 308 K C 1.143 177.720 176.600 -0.037 0.000 1.033 308 K CA -0.168 56.105 56.287 -0.024 0.000 1.029 308 K CB 1.114 33.601 32.500 -0.021 0.000 1.393 308 K HN -0.155 nan 8.250 nan 0.000 0.539 309 K N 1.992 122.374 120.400 -0.030 0.000 2.103 309 K HA -0.133 4.189 4.320 0.002 0.000 0.204 309 K C 1.540 178.118 176.600 -0.035 0.000 1.052 309 K CA 1.454 57.722 56.287 -0.032 0.000 0.945 309 K CB -0.400 32.087 32.500 -0.023 0.000 0.722 309 K HN 0.573 nan 8.250 nan 0.000 0.443 310 E N 1.404 121.587 120.200 -0.029 0.000 2.187 310 E HA -0.232 4.119 4.350 0.002 0.000 0.199 310 E C 1.931 178.506 176.600 -0.042 0.000 1.004 310 E CA 1.540 57.922 56.400 -0.029 0.000 0.813 310 E CB -0.742 28.946 29.700 -0.020 0.000 0.736 310 E HN 0.622 nan 8.360 nan 0.000 0.468 311 L N -0.273 120.917 121.223 -0.055 0.000 2.156 311 L HA -0.049 4.292 4.340 0.002 0.000 0.208 311 L C 2.606 179.420 176.870 -0.093 0.000 1.095 311 L CA 0.390 55.181 54.840 -0.082 0.000 0.770 311 L CB -0.316 41.672 42.059 -0.119 0.000 0.914 311 L HN 0.077 nan 8.230 nan 0.000 0.439 312 I N 0.341 120.862 120.570 -0.081 0.000 2.286 312 I HA -0.203 3.968 4.170 0.002 0.000 0.245 312 I C 2.239 178.307 176.117 -0.081 0.000 1.104 312 I CA 1.346 62.600 61.300 -0.077 0.000 1.397 312 I CB -0.098 37.867 38.000 -0.059 0.000 1.072 312 I HN 0.039 nan 8.210 nan 0.000 0.417 313 I N 0.704 121.234 120.570 -0.067 0.000 2.127 313 I HA -0.381 3.790 4.170 0.002 0.000 0.241 313 I C 2.473 178.541 176.117 -0.082 0.000 1.075 313 I CA 2.028 63.286 61.300 -0.069 0.000 1.334 313 I CB -0.748 37.224 38.000 -0.047 0.000 1.040 313 I HN 0.411 nan 8.210 nan 0.000 0.405 314 N N 0.769 119.430 118.700 -0.064 0.000 2.061 314 N HA -0.293 4.448 4.740 0.002 0.000 0.193 314 N C 1.924 177.392 175.510 -0.069 0.000 1.030 314 N CA 1.855 54.871 53.050 -0.055 0.000 0.856 314 N CB -0.096 38.369 38.487 -0.036 0.000 1.023 314 N HN 0.430 nan 8.380 nan 0.000 0.424 315 E N 0.366 120.519 120.200 -0.079 0.000 2.038 315 E HA -0.178 4.173 4.350 0.002 0.000 0.195 315 E C 2.243 178.752 176.600 -0.152 0.000 1.000 315 E CA 1.229 57.586 56.400 -0.072 0.000 0.803 315 E CB -0.049 29.614 29.700 -0.062 0.000 0.750 315 E HN 0.444 nan 8.360 nan 0.000 0.448 316 I N 0.852 121.276 120.570 -0.243 0.000 2.202 316 I HA -0.298 3.873 4.170 0.002 0.000 0.242 316 I C 2.444 178.315 176.117 -0.410 0.000 1.091 316 I CA 0.837 61.835 61.300 -0.504 0.000 1.368 316 I CB -0.210 37.473 38.000 -0.529 0.000 1.058 316 I HN 0.189 nan 8.210 nan 0.000 0.410 317 L N -0.160 120.926 121.223 -0.229 0.000 2.042 317 L HA -0.227 4.114 4.340 0.002 0.000 0.210 317 L C 2.593 179.400 176.870 -0.104 0.000 1.076 317 L CA 1.186 55.943 54.840 -0.140 0.000 0.749 317 L CB -0.776 41.233 42.059 -0.084 0.000 0.893 317 L HN 0.118 nan 8.230 nan 0.000 0.432 318 V N -0.457 119.402 119.914 -0.092 0.000 2.307 318 V HA -0.276 3.846 4.120 0.002 0.000 0.245 318 V C 2.508 178.549 176.094 -0.089 0.000 1.045 318 V CA 1.738 64.007 62.300 -0.052 0.000 1.024 318 V CB -0.342 31.483 31.823 0.003 0.000 0.651 318 V HN 0.373 nan 8.190 nan 0.000 0.449 319 M N -0.572 118.929 119.600 -0.165 0.000 2.132 319 M HA -0.174 4.308 4.480 0.002 0.000 0.263 319 M C 2.454 178.726 176.300 -0.046 0.000 1.065 319 M CA 1.751 56.934 55.300 -0.195 0.000 1.122 319 M CB -0.646 31.824 32.600 -0.217 0.000 1.365 319 M HN 0.223 nan 8.290 nan 0.000 0.411 320 R N 0.747 121.223 120.500 -0.041 0.000 2.105 320 R HA -0.154 4.188 4.340 0.002 0.000 0.239 320 R C 1.226 177.568 176.300 0.071 0.000 1.135 320 R CA 1.341 57.501 56.100 0.099 0.000 0.967 320 R CB 0.055 30.380 30.300 0.042 0.000 0.861 320 R HN 0.279 nan 8.270 nan 0.000 0.442 321 E N -0.052 120.166 120.200 0.030 0.000 2.479 321 E HA 0.048 4.399 4.350 0.002 0.000 0.193 321 E C -0.205 176.449 176.600 0.090 0.000 1.049 321 E CA 0.207 56.636 56.400 0.048 0.000 0.870 321 E CB 0.457 30.169 29.700 0.019 0.000 0.944 321 E HN 0.313 nan 8.360 nan 0.000 0.492 322 N N 0.948 119.716 118.700 0.114 0.000 2.622 322 N HA 0.092 4.833 4.740 0.002 0.000 0.304 322 N C -0.704 174.970 175.510 0.273 0.000 1.844 322 N CA -0.080 53.128 53.050 0.263 0.000 0.886 322 N CB 0.891 39.470 38.487 0.154 0.000 1.366 322 N HN -0.078 nan 8.380 nan 0.000 0.491 323 K N 1.103 121.591 120.400 0.148 0.000 2.368 323 K HA 0.202 4.524 4.320 0.002 0.000 0.282 323 K C -0.081 176.398 176.600 -0.201 0.000 1.035 323 K CA 0.208 56.495 56.287 0.000 0.000 0.973 323 K CB 0.854 33.358 32.500 0.006 0.000 0.957 323 K HN 0.170 nan 8.250 nan 0.000 0.474 324 N N 3.108 121.657 118.700 -0.253 0.000 2.324 324 N HA 0.178 4.919 4.740 0.002 0.000 0.285 324 N C -2.450 172.937 175.510 -0.205 0.000 1.076 324 N CA -1.787 51.005 53.050 -0.429 0.000 0.864 324 N CB 1.996 40.103 38.487 -0.634 0.000 1.632 324 N HN 0.103 nan 8.380 nan 0.000 0.478 325 P HA -0.058 nan 4.420 nan 0.000 0.217 325 P C -0.076 177.184 177.300 -0.066 0.000 1.148 325 P CA 1.533 64.572 63.100 -0.103 0.000 0.828 325 P CB 0.128 31.769 31.700 -0.097 0.000 0.783 326 N N -1.236 117.425 118.700 -0.065 0.000 2.295 326 N HA 0.198 4.939 4.740 0.002 0.000 0.221 326 N C -0.077 175.458 175.510 0.042 0.000 1.129 326 N CA -0.022 53.020 53.050 -0.013 0.000 0.836 326 N CB 0.022 38.505 38.487 -0.006 0.000 1.040 326 N HN 0.157 nan 8.380 nan 0.000 0.494 327 I N 0.505 121.097 120.570 0.038 0.000 2.545 327 I HA 0.230 4.401 4.170 0.002 0.000 0.292 327 I C -0.314 175.846 176.117 0.071 0.000 1.040 327 I CA -1.171 60.197 61.300 0.113 0.000 1.068 327 I CB 2.521 40.572 38.000 0.086 0.000 1.251 327 I HN -0.248 nan 8.210 nan 0.000 0.424 328 V N 6.212 126.201 119.914 0.124 0.000 2.377 328 V HA 0.044 4.166 4.120 0.002 0.000 0.254 328 V C 0.433 176.570 176.094 0.072 0.000 1.060 328 V CA -0.264 62.091 62.300 0.092 0.000 1.068 328 V CB -1.016 30.881 31.823 0.124 0.000 1.113 328 V HN 0.615 nan 8.190 nan 0.000 0.484 329 N N 2.925 121.645 118.700 0.034 0.000 2.503 329 N HA 0.123 4.864 4.740 0.002 0.000 0.267 329 N C -0.297 175.254 175.510 0.068 0.000 1.214 329 N CA -0.326 52.739 53.050 0.024 0.000 0.959 329 N CB 0.930 39.418 38.487 0.002 0.000 1.142 329 N HN 0.681 nan 8.380 nan 0.000 0.455 330 Y N 1.131 121.409 120.300 -0.036 0.000 2.425 330 Y HA 0.098 4.649 4.550 0.002 0.000 0.331 330 Y C 0.741 176.648 175.900 0.011 0.000 1.157 330 Y CA 0.070 58.164 58.100 -0.010 0.000 1.372 330 Y CB 0.469 38.910 38.460 -0.030 0.000 1.253 330 Y HN 0.465 nan 8.280 nan 0.000 0.536 331 L N 3.355 124.182 121.223 -0.659 0.000 2.445 331 L HA 0.316 4.658 4.340 0.002 0.000 0.207 331 L C -0.286 176.185 176.870 -0.665 0.000 1.053 331 L CA 0.313 54.859 54.840 -0.490 0.000 0.841 331 L CB 0.357 42.316 42.059 -0.167 0.000 1.074 331 L HN 0.613 nan 8.230 nan 0.000 0.479 332 D N -1.310 118.571 120.400 -0.866 0.000 2.755 332 D HA 0.373 5.014 4.640 0.002 0.000 0.277 332 D C -1.571 174.654 176.300 -0.124 0.000 1.261 332 D CA 0.061 53.830 54.000 -0.385 0.000 0.759 332 D CB 1.940 42.751 40.800 0.017 0.000 1.279 332 D HN 0.015 nan 8.370 nan 0.000 0.420 333 S N -0.155 115.491 115.700 -0.090 0.000 2.565 333 S HA 0.792 5.263 4.470 0.002 0.000 0.269 333 S C -1.777 172.649 174.600 -0.290 0.000 1.153 333 S CA -0.773 57.479 58.200 0.086 0.000 0.835 333 S CB 1.401 64.767 63.200 0.277 0.000 1.122 333 S HN 0.373 nan 8.310 nan 0.000 0.462 334 Y N 0.066 120.517 120.300 0.252 0.000 2.504 334 Y HA 0.733 5.284 4.550 0.002 0.000 0.344 334 Y C -1.033 175.037 175.900 0.284 0.000 1.023 334 Y CA -0.983 57.253 58.100 0.227 0.000 1.020 334 Y CB 1.948 40.508 38.460 0.168 0.000 1.282 334 Y HN 0.777 nan 8.280 nan 0.000 0.454 335 L N 3.634 125.055 121.223 0.329 0.000 2.342 335 L HA 0.757 5.099 4.340 0.002 0.000 0.276 335 L C -1.614 175.405 176.870 0.248 0.000 0.997 335 L CA -0.623 54.373 54.840 0.259 0.000 0.838 335 L CB 1.304 43.452 42.059 0.147 0.000 1.224 335 L HN 0.446 nan 8.230 nan 0.000 0.416 336 V N 6.903 126.988 119.914 0.286 0.000 2.313 336 V HA 0.707 4.829 4.120 0.002 0.000 0.278 336 V C 1.104 177.289 176.094 0.152 0.000 1.017 336 V CA 0.301 62.727 62.300 0.211 0.000 0.823 336 V CB 0.107 32.074 31.823 0.240 0.000 1.010 336 V HN 1.089 nan 8.190 nan 0.000 0.443 337 G N 4.576 113.438 108.800 0.104 0.000 2.634 337 G HA2 -0.412 3.549 3.960 0.002 0.000 0.318 337 G HA3 -0.412 3.549 3.960 0.002 0.000 0.318 337 G C 0.648 175.586 174.900 0.064 0.000 1.207 337 G CA 1.157 46.301 45.100 0.073 0.000 0.987 337 G HN 0.948 nan 8.290 nan 0.000 0.547 338 D N 1.153 121.582 120.400 0.049 0.000 2.342 338 D HA 0.494 5.135 4.640 0.002 0.000 0.221 338 D C 0.868 177.175 176.300 0.013 0.000 1.101 338 D CA 1.242 55.258 54.000 0.027 0.000 0.837 338 D CB 0.119 40.927 40.800 0.014 0.000 0.938 338 D HN 0.689 nan 8.370 nan 0.000 0.508 339 E N 0.362 120.586 120.200 0.040 0.000 2.114 339 E HA 0.474 4.825 4.350 0.002 0.000 0.266 339 E C -1.391 175.214 176.600 0.007 0.000 0.896 339 E CA -0.624 55.765 56.400 -0.018 0.000 0.750 339 E CB 1.412 31.135 29.700 0.038 0.000 1.121 339 E HN 0.279 nan 8.360 nan 0.000 0.413 340 L N 5.670 126.830 121.223 -0.105 0.000 2.295 340 L HA 0.488 4.829 4.340 0.002 0.000 0.285 340 L C -1.667 175.107 176.870 -0.161 0.000 1.035 340 L CA -0.254 54.582 54.840 -0.005 0.000 0.806 340 L CB 0.541 42.603 42.059 0.006 0.000 1.214 340 L HN 0.475 nan 8.230 nan 0.000 0.426 341 W N 4.839 126.237 121.300 0.162 0.000 2.529 341 W HA 0.665 5.326 4.660 0.002 0.000 0.321 341 W C -0.937 175.703 176.519 0.202 0.000 1.047 341 W CA -0.721 56.738 57.345 0.189 0.000 1.216 341 W CB 1.691 31.285 29.460 0.224 0.000 1.357 341 W HN 0.162 nan 8.180 nan 0.000 0.489 342 V N 4.480 124.601 119.914 0.345 0.000 2.407 342 V HA 0.380 4.502 4.120 0.002 0.000 0.291 342 V C -0.395 175.840 176.094 0.234 0.000 1.018 342 V CA -1.085 61.393 62.300 0.297 0.000 0.842 342 V CB 1.348 33.304 31.823 0.221 0.000 0.996 342 V HN 0.303 nan 8.190 nan 0.000 0.426 343 V N 6.455 126.464 119.914 0.158 0.000 2.407 343 V HA 0.553 4.674 4.120 0.002 0.000 0.278 343 V C 0.109 176.194 176.094 -0.014 0.000 1.037 343 V CA -0.282 62.013 62.300 -0.008 0.000 0.900 343 V CB 1.404 33.142 31.823 -0.141 0.000 0.983 343 V HN 0.712 nan 8.190 nan 0.000 0.459 344 M N 2.562 122.171 119.600 0.016 0.000 2.690 344 M HA 0.522 5.004 4.480 0.002 0.000 0.302 344 M C -0.123 176.211 176.300 0.058 0.000 1.234 344 M CA -0.851 54.482 55.300 0.055 0.000 0.853 344 M CB 1.964 34.632 32.600 0.113 0.000 1.748 344 M HN 0.597 nan 8.290 nan 0.000 0.469 345 E N 0.712 120.952 120.200 0.066 0.000 2.415 345 E HA 0.075 4.426 4.350 0.002 0.000 0.262 345 E C -1.471 175.216 176.600 0.145 0.000 1.038 345 E CA 0.292 56.741 56.400 0.082 0.000 0.921 345 E CB 0.554 30.283 29.700 0.048 0.000 0.950 345 E HN 0.412 nan 8.360 nan 0.000 0.438 346 Y N 2.759 123.063 120.300 0.007 0.000 2.364 346 Y HA 0.403 4.954 4.550 0.002 0.000 0.340 346 Y C -1.399 174.507 175.900 0.010 0.000 0.975 346 Y CA -0.912 57.193 58.100 0.009 0.000 1.089 346 Y CB 0.764 39.224 38.460 -0.001 0.000 1.192 346 Y HN 0.371 nan 8.280 nan 0.000 0.454 347 L N 6.321 127.139 121.223 -0.674 0.000 2.333 347 L HA 0.562 4.904 4.340 0.002 0.000 0.280 347 L C 0.589 176.926 176.870 -0.888 0.000 1.004 347 L CA -0.638 53.847 54.840 -0.593 0.000 0.820 347 L CB 2.003 43.910 42.059 -0.254 0.000 1.247 347 L HN 0.898 nan 8.230 nan 0.000 0.416 348 A N 2.291 124.716 122.820 -0.658 0.000 2.218 348 A HA 0.146 4.467 4.320 0.002 0.000 0.209 348 A C 1.570 179.051 177.584 -0.172 0.000 1.168 348 A CA 0.836 52.614 52.037 -0.433 0.000 0.804 348 A CB -0.155 18.752 19.000 -0.155 0.000 0.834 348 A HN 0.861 nan 8.150 nan 0.000 0.482 349 G N -0.619 108.086 108.800 -0.159 0.000 3.314 349 G HA2 0.461 4.422 3.960 0.002 0.000 0.238 349 G HA3 0.461 4.422 3.960 0.002 0.000 0.238 349 G C 0.889 175.758 174.900 -0.053 0.000 1.184 349 G CA 0.526 45.579 45.100 -0.078 0.000 0.806 349 G HN 1.342 nan 8.290 nan 0.000 0.536 350 G N 0.271 109.040 108.800 -0.052 0.000 2.749 350 G HA2 0.003 3.964 3.960 0.002 0.000 0.242 350 G HA3 0.003 3.964 3.960 0.002 0.000 0.242 350 G C 0.416 175.305 174.900 -0.018 0.000 1.364 350 G CA 0.012 45.102 45.100 -0.017 0.000 0.888 350 G HN 1.492 nan 8.290 nan 0.000 0.566 351 S N -1.046 114.653 115.700 -0.001 0.000 2.632 351 S HA 0.546 5.017 4.470 0.002 0.000 0.271 351 S C 1.423 176.023 174.600 -0.001 0.000 1.260 351 S CA 0.186 58.385 58.200 -0.002 0.000 1.010 351 S CB 1.735 64.936 63.200 0.003 0.000 0.965 351 S HN 1.857 nan 8.310 nan 0.000 0.534 352 L N 1.986 123.208 121.223 -0.002 0.000 2.131 352 L HA -0.025 4.316 4.340 0.002 0.000 0.210 352 L C 2.348 179.232 176.870 0.024 0.000 1.092 352 L CA 2.172 57.017 54.840 0.009 0.000 0.759 352 L CB -1.686 40.380 42.059 0.011 0.000 0.903 352 L HN 0.974 nan 8.230 nan 0.000 0.435 353 T N -0.324 114.244 114.554 0.024 0.000 2.665 353 T HA -0.214 4.138 4.350 0.002 0.000 0.268 353 T C 1.494 176.215 174.700 0.035 0.000 1.035 353 T CA 1.767 63.892 62.100 0.041 0.000 1.151 353 T CB -0.421 68.468 68.868 0.035 0.000 0.862 353 T HN 0.444 nan 8.240 nan 0.000 0.438 354 D N 0.609 121.024 120.400 0.025 0.000 2.117 354 D HA -0.052 4.589 4.640 0.002 0.000 0.197 354 D C 2.310 178.622 176.300 0.019 0.000 0.987 354 D CA 0.658 54.671 54.000 0.021 0.000 0.829 354 D CB -0.518 40.292 40.800 0.017 0.000 0.961 354 D HN 0.214 nan 8.370 nan 0.000 0.460 355 V N 1.503 121.427 119.914 0.017 0.000 2.295 355 V HA -0.213 3.908 4.120 0.002 0.000 0.246 355 V C 2.771 178.879 176.094 0.023 0.000 1.049 355 V CA 1.788 64.098 62.300 0.016 0.000 1.024 355 V CB -0.589 31.241 31.823 0.011 0.000 0.648 355 V HN 0.184 nan 8.190 nan 0.000 0.447 356 V N -0.472 119.461 119.914 0.033 0.000 2.759 356 V HA -0.128 3.993 4.120 0.002 0.000 0.256 356 V C 2.164 178.276 176.094 0.030 0.000 1.080 356 V CA 2.215 64.538 62.300 0.038 0.000 1.101 356 V CB -1.156 30.702 31.823 0.057 0.000 0.698 356 V HN 0.707 nan 8.190 nan 0.000 0.477 357 T N -3.591 110.980 114.554 0.028 0.000 3.037 357 T HA 0.197 4.548 4.350 0.002 0.000 0.251 357 T C 1.458 176.167 174.700 0.015 0.000 1.079 357 T CA 0.640 62.753 62.100 0.021 0.000 1.067 357 T CB 0.130 69.012 68.868 0.024 0.000 0.948 357 T HN 0.504 nan 8.240 nan 0.000 0.496 358 E N 1.428 121.638 120.200 0.015 0.000 2.485 358 E HA 0.192 4.544 4.350 0.002 0.000 0.213 358 E C 1.014 177.620 176.600 0.011 0.000 0.923 358 E CA 0.565 56.972 56.400 0.012 0.000 1.054 358 E CB 1.175 30.882 29.700 0.012 0.000 1.077 358 E HN 0.737 nan 8.360 nan 0.000 0.509 359 T N -2.477 112.084 114.554 0.012 0.000 2.804 359 T HA 0.478 4.829 4.350 0.002 0.000 0.290 359 T C -0.617 174.091 174.700 0.014 0.000 1.099 359 T CA -0.895 61.212 62.100 0.011 0.000 1.011 359 T CB 1.978 70.852 68.868 0.009 0.000 1.291 359 T HN 0.012 nan 8.240 nan 0.000 0.523 360 C N 2.685 121.993 119.300 0.014 0.000 2.386 360 C HA 0.693 5.154 4.460 0.002 0.000 0.318 360 C C -0.049 174.955 174.990 0.023 0.000 1.128 360 C CA -0.746 58.284 59.018 0.020 0.000 1.438 360 C CB -1.441 26.309 27.740 0.016 0.000 1.987 360 C HN 0.915 nan 8.230 nan 0.000 0.426 361 M N 5.072 124.691 119.600 0.032 0.000 2.233 361 M HA 0.284 4.765 4.480 0.002 0.000 0.350 361 M C 0.268 176.594 176.300 0.043 0.000 1.176 361 M CA 0.370 55.689 55.300 0.031 0.000 1.150 361 M CB 0.736 33.359 32.600 0.038 0.000 1.530 361 M HN 0.814 nan 8.290 nan 0.000 0.459 362 D N 0.971 121.386 120.400 0.025 0.000 2.432 362 D HA 0.147 4.788 4.640 0.002 0.000 0.258 362 D C 0.323 176.637 176.300 0.024 0.000 1.146 362 D CA -0.516 53.503 54.000 0.033 0.000 1.015 362 D CB 0.608 41.416 40.800 0.013 0.000 1.107 362 D HN 0.598 nan 8.370 nan 0.000 0.529 363 E N -0.248 119.975 120.200 0.039 0.000 2.150 363 E HA -0.081 4.270 4.350 0.002 0.000 0.193 363 E C 1.991 178.504 176.600 -0.146 0.000 0.985 363 E CA 1.019 57.420 56.400 0.003 0.000 0.814 363 E CB -0.277 29.486 29.700 0.104 0.000 0.752 363 E HN 0.711 nan 8.360 nan 0.000 0.466 364 G N 1.049 109.772 108.800 -0.128 0.000 2.408 364 G HA2 -0.275 3.686 3.960 0.002 0.000 0.217 364 G HA3 -0.275 3.686 3.960 0.002 0.000 0.217 364 G C 1.420 176.206 174.900 -0.191 0.000 1.150 364 G CA 0.379 45.365 45.100 -0.191 0.000 0.776 364 G HN 0.191 nan 8.290 nan 0.000 0.542 365 Q N -0.368 119.360 119.800 -0.121 0.000 2.123 365 Q HA 0.115 4.456 4.340 0.002 0.000 0.199 365 Q C 2.545 178.483 176.000 -0.103 0.000 0.966 365 Q CA 0.615 56.361 55.803 -0.095 0.000 0.845 365 Q CB -0.094 28.615 28.738 -0.049 0.000 0.907 365 Q HN 0.504 nan 8.270 nan 0.000 0.439 366 I N 0.816 121.330 120.570 -0.093 0.000 2.226 366 I HA -0.279 3.892 4.170 0.002 0.000 0.245 366 I C 2.431 178.435 176.117 -0.189 0.000 1.100 366 I CA 0.995 62.255 61.300 -0.066 0.000 1.374 366 I CB -0.395 37.614 38.000 0.014 0.000 1.057 366 I HN 0.156 nan 8.210 nan 0.000 0.413 367 A N 0.797 123.335 122.820 -0.469 0.000 1.908 367 A HA -0.226 4.095 4.320 0.002 0.000 0.218 367 A C 2.551 179.861 177.584 -0.455 0.000 1.181 367 A CA 2.059 53.579 52.037 -0.862 0.000 0.627 367 A CB -0.928 17.310 19.000 -1.271 0.000 0.818 367 A HN 0.443 nan 8.150 nan 0.000 0.445 368 A N -0.555 122.085 122.820 -0.300 0.000 1.865 368 A HA -0.038 4.283 4.320 0.002 0.000 0.217 368 A C 2.251 179.761 177.584 -0.123 0.000 1.191 368 A CA 1.965 53.890 52.037 -0.186 0.000 0.623 368 A CB -1.063 17.854 19.000 -0.140 0.000 0.826 368 A HN 0.455 nan 8.150 nan 0.000 0.444 369 V N -0.696 119.162 119.914 -0.094 0.000 2.295 369 V HA -0.330 3.791 4.120 0.002 0.000 0.246 369 V C 2.677 178.762 176.094 -0.015 0.000 1.049 369 V CA 2.030 64.305 62.300 -0.040 0.000 1.024 369 V CB -1.269 30.548 31.823 -0.011 0.000 0.648 369 V HN 0.714 nan 8.190 nan 0.000 0.447 370 C N -0.403 118.889 119.300 -0.014 0.000 2.413 370 C HA -0.162 4.299 4.460 0.002 0.000 0.276 370 C C 2.928 177.943 174.990 0.041 0.000 1.248 370 C CA 1.409 60.465 59.018 0.063 0.000 1.742 370 C CB -1.179 26.611 27.740 0.083 0.000 2.017 370 C HN 0.547 nan 8.230 nan 0.000 0.481 371 R N 0.983 121.451 120.500 -0.055 0.000 2.073 371 R HA -0.138 4.203 4.340 0.002 0.000 0.234 371 R C 2.188 178.485 176.300 -0.005 0.000 1.134 371 R CA 1.608 57.687 56.100 -0.035 0.000 0.952 371 R CB -0.273 29.969 30.300 -0.097 0.000 0.850 371 R HN 0.520 nan 8.270 nan 0.000 0.433 372 E N 0.353 120.540 120.200 -0.021 0.000 2.058 372 E HA -0.207 4.144 4.350 0.002 0.000 0.194 372 E C 2.191 178.795 176.600 0.007 0.000 0.997 372 E CA 1.412 57.805 56.400 -0.012 0.000 0.801 372 E CB -0.575 29.110 29.700 -0.024 0.000 0.746 372 E HN 0.460 nan 8.360 nan 0.000 0.450 373 C N 0.805 120.113 119.300 0.014 0.000 2.425 373 C HA -0.063 4.398 4.460 0.002 0.000 0.277 373 C C 2.875 177.882 174.990 0.028 0.000 1.280 373 C CA 0.283 59.311 59.018 0.017 0.000 1.744 373 C CB -1.137 26.614 27.740 0.020 0.000 1.989 373 C HN 0.340 nan 8.230 nan 0.000 0.491 374 L N 0.176 121.433 121.223 0.056 0.000 2.156 374 L HA -0.176 4.165 4.340 0.002 0.000 0.208 374 L C 2.748 179.648 176.870 0.051 0.000 1.095 374 L CA 1.278 56.157 54.840 0.066 0.000 0.770 374 L CB -0.561 41.572 42.059 0.124 0.000 0.914 374 L HN 0.452 nan 8.230 nan 0.000 0.439 375 Q N -0.470 119.358 119.800 0.047 0.000 2.084 375 Q HA -0.204 4.138 4.340 0.002 0.000 0.202 375 Q C 2.414 178.461 176.000 0.078 0.000 0.978 375 Q CA 1.737 57.572 55.803 0.053 0.000 0.844 375 Q CB -0.239 28.514 28.738 0.024 0.000 0.898 375 Q HN 0.568 nan 8.270 nan 0.000 0.426 376 A N 0.623 123.482 122.820 0.066 0.000 1.898 376 A HA -0.127 4.194 4.320 0.002 0.000 0.216 376 A C 2.037 179.694 177.584 0.121 0.000 1.181 376 A CA 0.952 53.059 52.037 0.117 0.000 0.620 376 A CB -0.597 18.464 19.000 0.100 0.000 0.819 376 A HN 0.278 nan 8.150 nan 0.000 0.442 377 L N -0.818 120.399 121.223 -0.009 0.000 2.046 377 L HA -0.177 4.165 4.340 0.002 0.000 0.208 377 L C 2.745 179.424 176.870 -0.317 0.000 1.077 377 L CA 1.572 56.268 54.840 -0.241 0.000 0.747 377 L CB -0.610 41.280 42.059 -0.281 0.000 0.896 377 L HN 0.477 nan 8.230 nan 0.000 0.432 378 E N 0.197 120.357 120.200 -0.067 0.000 2.058 378 E HA -0.270 4.082 4.350 0.002 0.000 0.194 378 E C 2.129 178.796 176.600 0.111 0.000 0.997 378 E CA 1.621 58.047 56.400 0.042 0.000 0.801 378 E CB -0.143 29.613 29.700 0.095 0.000 0.746 378 E HN 0.374 nan 8.360 nan 0.000 0.450 379 F N 1.306 121.266 119.950 0.017 0.000 2.102 379 F HA -0.183 4.345 4.527 0.002 0.000 0.298 379 F C 2.183 178.028 175.800 0.075 0.000 1.105 379 F CA 1.230 59.258 58.000 0.046 0.000 1.239 379 F CB -0.353 38.672 39.000 0.043 0.000 0.991 379 F HN -0.047 nan 8.300 nan 0.000 0.474 380 L N -0.379 120.899 121.223 0.091 0.000 1.994 380 L HA -0.284 4.057 4.340 0.002 0.000 0.208 380 L C 2.592 179.516 176.870 0.091 0.000 1.071 380 L CA 2.020 56.899 54.840 0.065 0.000 0.745 380 L CB -1.162 41.044 42.059 0.246 0.000 0.892 380 L HN 0.248 nan 8.230 nan 0.000 0.431 381 H N -1.163 117.935 119.070 0.046 0.000 2.387 381 H HA -0.149 4.408 4.556 0.002 0.000 0.299 381 H C 2.515 177.838 175.328 -0.010 0.000 1.090 381 H CA 1.182 57.252 56.048 0.037 0.000 1.332 381 H CB 0.096 29.898 29.762 0.066 0.000 1.386 381 H HN 0.411 nan 8.280 nan 0.000 0.516 382 S N 0.618 116.365 115.700 0.078 0.000 2.453 382 S HA -0.074 4.398 4.470 0.002 0.000 0.231 382 S C 1.477 176.030 174.600 -0.078 0.000 1.005 382 S CA 0.683 58.883 58.200 0.000 0.000 0.949 382 S CB 0.056 63.252 63.200 -0.007 0.000 0.774 382 S HN 0.341 nan 8.310 nan 0.000 0.510 383 N N 1.139 119.742 118.700 -0.161 0.000 2.268 383 N HA 0.175 4.916 4.740 0.002 0.000 0.204 383 N C -0.272 175.199 175.510 -0.064 0.000 1.124 383 N CA 0.186 53.132 53.050 -0.174 0.000 0.838 383 N CB 0.089 38.368 38.487 -0.346 0.000 0.994 383 N HN 0.425 nan 8.380 nan 0.000 0.489 384 Q N -0.912 118.883 119.800 -0.009 0.000 2.494 384 Q HA -0.129 4.213 4.340 0.002 0.000 0.272 384 Q C -1.205 174.826 176.000 0.052 0.000 1.145 384 Q CA 0.467 56.282 55.803 0.019 0.000 0.943 384 Q CB -1.521 27.216 28.738 -0.001 0.000 1.338 384 Q HN 0.055 nan 8.270 nan 0.000 0.492 385 V N 1.193 121.170 119.914 0.104 0.000 2.384 385 V HA 0.464 4.586 4.120 0.002 0.000 0.287 385 V C 0.299 176.555 176.094 0.270 0.000 1.020 385 V CA -0.515 61.883 62.300 0.164 0.000 0.850 385 V CB 1.491 33.423 31.823 0.181 0.000 0.987 385 V HN 0.220 nan 8.190 nan 0.000 0.436 386 I N 4.445 125.148 120.570 0.221 0.000 2.315 386 I HA 0.311 4.483 4.170 0.002 0.000 0.291 386 I C 1.519 177.780 176.117 0.241 0.000 1.006 386 I CA -0.457 61.000 61.300 0.263 0.000 1.265 386 I CB 0.881 38.997 38.000 0.193 0.000 1.387 386 I HN 0.717 nan 8.210 nan 0.000 0.475 387 H N 7.592 126.753 119.070 0.151 0.000 2.293 387 H HA -0.082 4.475 4.556 0.002 0.000 0.300 387 H C 1.038 176.379 175.328 0.022 0.000 1.082 387 H CA 2.097 58.135 56.048 -0.017 0.000 1.308 387 H CB 0.396 30.060 29.762 -0.163 0.000 1.375 387 H HN 0.640 nan 8.280 nan 0.000 0.495 388 R N -0.749 119.874 120.500 0.205 0.000 3.840 388 R HA -0.167 4.174 4.340 0.002 0.000 0.464 388 R C -0.472 175.880 176.300 0.086 0.000 0.986 388 R CA 1.138 57.308 56.100 0.115 0.000 1.305 388 R CB -1.611 28.746 30.300 0.095 0.000 1.950 388 R HN 0.351 nan 8.270 nan 0.000 0.526 389 D N 0.486 121.039 120.400 0.255 0.000 2.952 389 D HA 0.192 4.834 4.640 0.002 0.000 0.373 389 D C -0.414 175.949 176.300 0.105 0.000 1.360 389 D CA -0.308 53.764 54.000 0.120 0.000 0.788 389 D CB 0.306 41.124 40.800 0.031 0.000 1.192 389 D HN 0.040 nan 8.370 nan 0.000 0.462 390 I N 2.604 123.190 120.570 0.027 0.000 2.505 390 I HA 0.139 4.310 4.170 0.002 0.000 0.287 390 I C 0.693 176.642 176.117 -0.280 0.000 1.104 390 I CA 0.485 61.682 61.300 -0.172 0.000 1.387 390 I CB -0.412 37.540 38.000 -0.079 0.000 1.404 390 I HN 0.246 nan 8.210 nan 0.000 0.528 391 K N 2.547 122.682 120.400 -0.441 0.000 2.607 391 K HA 0.344 4.666 4.320 0.002 0.000 0.287 391 K C 0.467 176.837 176.600 -0.383 0.000 0.996 391 K CA -0.556 55.256 56.287 -0.792 0.000 0.876 391 K CB 0.919 32.353 32.500 -1.777 0.000 1.496 391 K HN 0.252 nan 8.250 nan 0.000 0.415 392 S N 0.035 115.605 115.700 -0.216 0.000 2.382 392 S HA -0.194 4.277 4.470 0.002 0.000 0.228 392 S C 0.861 175.410 174.600 -0.086 0.000 1.027 392 S CA 1.936 60.101 58.200 -0.057 0.000 0.991 392 S CB -0.728 62.512 63.200 0.067 0.000 0.823 392 S HN 0.690 nan 8.310 nan 0.000 0.469 393 D N 2.183 122.499 120.400 -0.141 0.000 2.265 393 D HA -0.031 4.610 4.640 0.002 0.000 0.208 393 D C 1.185 177.439 176.300 -0.077 0.000 0.977 393 D CA 0.917 54.860 54.000 -0.095 0.000 0.871 393 D CB -0.307 40.425 40.800 -0.114 0.000 0.925 393 D HN 0.390 nan 8.370 nan 0.000 0.485 394 N N -0.010 118.618 118.700 -0.120 0.000 2.230 394 N HA 0.071 4.812 4.740 0.002 0.000 0.202 394 N C -0.547 174.920 175.510 -0.071 0.000 1.119 394 N CA 0.072 53.077 53.050 -0.076 0.000 0.851 394 N CB 0.700 39.134 38.487 -0.089 0.000 0.990 394 N HN 0.133 nan 8.380 nan 0.000 0.497 395 I N 1.917 122.450 120.570 -0.063 0.000 2.339 395 I HA 0.319 4.490 4.170 0.002 0.000 0.290 395 I C 0.110 176.217 176.117 -0.017 0.000 0.994 395 I CA -0.511 60.766 61.300 -0.038 0.000 1.191 395 I CB 1.076 39.055 38.000 -0.036 0.000 1.343 395 I HN -0.222 nan 8.210 nan 0.000 0.458 396 L N 6.575 127.794 121.223 -0.006 0.000 2.331 396 L HA 0.604 4.945 4.340 0.002 0.000 0.275 396 L C -0.409 176.441 176.870 -0.033 0.000 1.022 396 L CA -0.808 54.022 54.840 -0.017 0.000 0.812 396 L CB 2.013 44.066 42.059 -0.011 0.000 1.257 396 L HN 0.342 nan 8.230 nan 0.000 0.435 397 L N 1.309 122.501 121.223 -0.050 0.000 2.346 397 L HA 0.614 4.955 4.340 0.002 0.000 0.276 397 L C 0.519 177.338 176.870 -0.085 0.000 1.006 397 L CA -0.578 54.229 54.840 -0.055 0.000 0.817 397 L CB 1.908 43.943 42.059 -0.041 0.000 1.272 397 L HN 0.636 nan 8.230 nan 0.000 0.421 398 G N 1.389 110.141 108.800 -0.079 0.000 2.537 398 G HA2 0.283 4.244 3.960 0.002 0.000 0.273 398 G HA3 0.283 4.244 3.960 0.002 0.000 0.273 398 G C 0.770 175.625 174.900 -0.074 0.000 1.189 398 G CA -0.619 44.424 45.100 -0.095 0.000 0.881 398 G HN 0.529 nan 8.290 nan 0.000 0.535 399 M N 0.893 120.448 119.600 -0.074 0.000 2.358 399 M HA -0.052 4.429 4.480 0.002 0.000 0.264 399 M C 1.760 178.038 176.300 -0.038 0.000 1.064 399 M CA 1.004 56.275 55.300 -0.049 0.000 1.093 399 M CB -0.646 31.931 32.600 -0.039 0.000 1.401 399 M HN 0.725 nan 8.290 nan 0.000 0.440 400 D N -1.291 119.085 120.400 -0.040 0.000 2.328 400 D HA 0.169 4.810 4.640 0.002 0.000 0.221 400 D C 1.305 177.584 176.300 -0.036 0.000 1.072 400 D CA 0.816 54.795 54.000 -0.034 0.000 0.850 400 D CB -0.431 40.349 40.800 -0.033 0.000 0.922 400 D HN 0.434 nan 8.370 nan 0.000 0.516 401 G N -0.164 108.613 108.800 -0.039 0.000 2.176 401 G HA2 -0.283 3.679 3.960 0.002 0.000 0.253 401 G HA3 -0.283 3.679 3.960 0.002 0.000 0.253 401 G C 0.366 175.242 174.900 -0.041 0.000 0.979 401 G CA 0.186 45.263 45.100 -0.039 0.000 0.641 401 G HN 0.415 nan 8.290 nan 0.000 0.530 402 S N -0.770 114.905 115.700 -0.043 0.000 2.563 402 S HA 0.412 4.883 4.470 0.002 0.000 0.284 402 S C 0.442 175.019 174.600 -0.038 0.000 1.331 402 S CA 0.421 58.596 58.200 -0.041 0.000 1.047 402 S CB 1.723 64.897 63.200 -0.044 0.000 0.859 402 S HN 0.881 nan 8.310 nan 0.000 0.514 403 V N 4.216 124.111 119.914 -0.032 0.000 2.525 403 V HA 0.481 4.603 4.120 0.002 0.000 0.299 403 V C -0.315 175.772 176.094 -0.013 0.000 1.034 403 V CA -0.617 61.669 62.300 -0.024 0.000 0.863 403 V CB 1.651 33.460 31.823 -0.024 0.000 0.999 403 V HN 0.761 nan 8.190 nan 0.000 0.423 404 K N 3.762 124.160 120.400 -0.003 0.000 2.464 404 K HA 0.601 4.922 4.320 0.002 0.000 0.253 404 K C -1.486 175.141 176.600 0.044 0.000 0.933 404 K CA -0.996 55.306 56.287 0.025 0.000 0.801 404 K CB 2.888 35.405 32.500 0.028 0.000 1.271 404 K HN 0.422 nan 8.250 nan 0.000 0.430 405 L N 1.612 122.887 121.223 0.088 0.000 2.349 405 L HA 0.406 4.747 4.340 0.002 0.000 0.275 405 L C 0.059 177.087 176.870 0.263 0.000 1.115 405 L CA 0.935 55.827 54.840 0.087 0.000 0.820 405 L CB 1.334 43.441 42.059 0.081 0.000 1.135 405 L HN 0.765 nan 8.230 nan 0.000 0.445 406 T N 1.862 116.532 114.554 0.193 0.000 2.626 406 T HA 0.327 4.678 4.350 0.002 0.000 0.279 406 T C -1.245 173.640 174.700 0.307 0.000 0.983 406 T CA -0.318 61.982 62.100 0.333 0.000 1.059 406 T CB 0.749 69.743 68.868 0.211 0.000 1.396 406 T HN 0.721 nan 8.240 nan 0.000 0.519 407 D N 0.373 120.951 120.400 0.297 0.000 3.301 407 D HA -0.163 4.478 4.640 0.002 0.000 0.220 407 D C -0.416 175.926 176.300 0.069 0.000 1.173 407 D CA 0.548 54.669 54.000 0.201 0.000 0.974 407 D CB -1.039 39.852 40.800 0.151 0.000 0.853 407 D HN 0.425 nan 8.370 nan 0.000 0.396 408 F N 0.276 120.225 119.950 -0.002 0.000 2.660 408 F HA 0.316 4.844 4.527 0.002 0.000 0.297 408 F C 2.286 177.978 175.800 -0.180 0.000 1.132 408 F CA 0.234 58.160 58.000 -0.122 0.000 1.372 408 F CB 0.493 39.484 39.000 -0.016 0.000 1.003 408 F HN 0.374 nan 8.300 nan 0.000 0.524 409 G N -0.792 107.923 108.800 -0.143 0.000 2.535 409 G HA2 -0.212 3.750 3.960 0.002 0.000 0.218 409 G HA3 -0.212 3.750 3.960 0.002 0.000 0.218 409 G C 0.956 175.457 174.900 -0.666 0.000 1.122 409 G CA 0.673 45.519 45.100 -0.423 0.000 0.769 409 G HN 0.356 nan 8.290 nan 0.000 0.549 410 F N 0.178 120.060 119.950 -0.114 0.000 2.729 410 F HA 0.243 4.771 4.527 0.002 0.000 0.315 410 F C 1.623 177.366 175.800 -0.095 0.000 1.102 410 F CA -1.766 56.175 58.000 -0.097 0.000 1.204 410 F CB -0.568 38.367 39.000 -0.108 0.000 1.052 410 F HN 0.141 nan 8.300 nan 0.000 0.551 411 C N 1.269 120.575 119.300 0.010 0.000 2.657 411 C HA 0.788 5.249 4.460 0.002 0.000 0.404 411 C C 0.619 175.663 174.990 0.090 0.000 1.291 411 C CA -0.881 58.162 59.018 0.041 0.000 2.218 411 C CB 0.029 27.838 27.740 0.115 0.000 2.687 411 C HN 0.449 nan 8.230 nan 0.000 0.634 412 A N 3.344 126.230 122.820 0.110 0.000 2.331 412 A HA 0.580 4.902 4.320 0.002 0.000 0.320 412 A C -0.303 177.328 177.584 0.078 0.000 1.138 412 A CA -0.312 51.778 52.037 0.088 0.000 0.790 412 A CB 0.728 19.784 19.000 0.092 0.000 1.206 412 A HN 0.920 nan 8.150 nan 0.000 0.470 413 Q N 2.385 122.214 119.800 0.049 0.000 2.349 413 Q HA 0.350 4.691 4.340 0.002 0.000 0.254 413 Q C -0.134 175.873 176.000 0.012 0.000 0.980 413 Q CA -0.084 55.740 55.803 0.034 0.000 0.924 413 Q CB 1.004 29.755 28.738 0.021 0.000 1.209 413 Q HN 0.801 nan 8.270 nan 0.000 0.445 414 I N -0.236 120.339 120.570 0.008 0.000 2.934 414 I HA 0.606 4.777 4.170 0.002 0.000 0.315 414 I C 0.311 176.420 176.117 -0.014 0.000 0.997 414 I CA -0.635 60.657 61.300 -0.013 0.000 1.184 414 I CB 1.529 39.514 38.000 -0.025 0.000 1.400 414 I HN 0.369 nan 8.210 nan 0.000 0.549 415 T N -1.156 113.386 114.554 -0.021 0.000 2.887 415 T HA 0.518 4.870 4.350 0.002 0.000 0.292 415 T C -2.317 172.371 174.700 -0.020 0.000 1.087 415 T CA -1.733 60.357 62.100 -0.018 0.000 1.009 415 T CB 1.528 70.386 68.868 -0.017 0.000 1.203 415 T HN 0.416 nan 8.240 nan 0.000 0.518 416 P HA 0.054 nan 4.420 nan 0.000 0.225 416 P C 1.044 178.334 177.300 -0.017 0.000 1.148 416 P CA 0.739 63.830 63.100 -0.015 0.000 0.779 416 P CB 0.258 31.952 31.700 -0.010 0.000 0.780 417 E N -0.985 119.204 120.200 -0.019 0.000 2.102 417 E HA -0.009 4.342 4.350 0.002 0.000 0.190 417 E C 1.055 177.638 176.600 -0.027 0.000 0.971 417 E CA 0.425 56.813 56.400 -0.020 0.000 0.821 417 E CB 0.206 29.896 29.700 -0.017 0.000 0.777 417 E HN 0.080 nan 8.360 nan 0.000 0.460 418 Q N 0.515 120.296 119.800 -0.032 0.000 2.798 418 Q HA 0.124 4.466 4.340 0.002 0.000 0.250 418 Q C -0.325 175.643 176.000 -0.054 0.000 1.006 418 Q CA -0.189 55.587 55.803 -0.045 0.000 0.759 418 Q CB 1.088 29.798 28.738 -0.047 0.000 1.201 418 Q HN 0.178 nan 8.270 nan 0.000 0.486 419 S N 1.104 116.772 115.700 -0.053 0.000 2.593 419 S HA 0.198 4.669 4.470 0.002 0.000 0.217 419 S C 0.289 174.841 174.600 -0.081 0.000 0.966 419 S CA 0.002 58.170 58.200 -0.054 0.000 0.914 419 S CB 0.321 63.497 63.200 -0.040 0.000 0.776 419 S HN 0.300 nan 8.310 nan 0.000 0.523 420 K N 0.511 120.843 120.400 -0.114 0.000 2.426 420 K HA 0.589 4.911 4.320 0.002 0.000 0.251 420 K C -0.614 175.813 176.600 -0.288 0.000 0.941 420 K CA -0.868 55.304 56.287 -0.192 0.000 0.808 420 K CB 1.434 33.842 32.500 -0.153 0.000 1.265 420 K HN -0.034 nan 8.250 nan 0.000 0.432 421 R N 0.219 120.373 120.500 -0.577 0.000 2.919 421 R HA 0.554 4.895 4.340 0.002 0.000 0.260 421 R C -0.477 175.306 176.300 -0.862 0.000 1.067 421 R CA -0.726 54.973 56.100 -0.668 0.000 1.003 421 R CB 1.847 31.787 30.300 -0.600 0.000 1.192 421 R HN 0.943 nan 8.270 nan 0.000 0.488 425 V N -1.693 118.201 119.914 -0.033 0.000 3.431 425 V HA 0.497 4.619 4.120 0.002 0.000 0.253 425 V C 0.968 176.855 176.094 -0.344 0.000 1.184 425 V CA 1.014 63.250 62.300 -0.108 0.000 1.104 425 V CB 0.182 32.045 31.823 0.068 0.000 0.799 425 V HN 0.661 nan 8.190 nan 0.000 0.462 426 G N 1.027 109.685 108.800 -0.238 0.000 2.634 426 G HA2 0.391 4.353 3.960 0.002 0.000 0.255 426 G HA3 0.391 4.353 3.960 0.002 0.000 0.255 426 G C -0.093 174.689 174.900 -0.197 0.000 1.205 426 G CA 0.222 45.182 45.100 -0.235 0.000 0.884 426 G HN 0.362 nan 8.290 nan 0.000 0.549 427 T N 2.834 117.324 114.554 -0.106 0.000 2.834 427 T HA 0.218 4.569 4.350 0.002 0.000 0.298 427 T C -1.281 173.509 174.700 0.149 0.000 0.966 427 T CA -0.683 61.443 62.100 0.044 0.000 1.141 427 T CB 1.582 70.534 68.868 0.140 0.000 0.905 427 T HN 0.227 nan 8.240 nan 0.000 0.535 428 P HA -0.183 nan 4.420 nan 0.000 0.217 428 P C 0.879 178.119 177.300 -0.100 0.000 1.158 428 P CA 1.544 64.541 63.100 -0.171 0.000 0.887 428 P CB -0.078 31.367 31.700 -0.425 0.000 0.792 429 Y N -3.278 117.117 120.300 0.160 0.000 2.421 429 Y HA -0.090 4.461 4.550 0.002 0.000 0.292 429 Y C 2.279 178.074 175.900 -0.175 0.000 1.136 429 Y CA 0.458 58.500 58.100 -0.097 0.000 1.255 429 Y CB -0.749 37.434 38.460 -0.462 0.000 0.991 429 Y HN 0.115 nan 8.280 nan 0.000 0.552 430 W N -1.028 120.404 121.300 0.221 0.000 3.211 430 W HA 0.230 4.891 4.660 0.002 0.000 0.292 430 W C 0.186 176.842 176.519 0.228 0.000 1.268 430 W CA -0.214 57.260 57.345 0.215 0.000 1.702 430 W CB 0.020 29.563 29.460 0.139 0.000 1.092 430 W HN -0.009 nan 8.180 nan 0.000 0.643 431 M N 0.982 120.736 119.600 0.256 0.000 2.238 431 M HA 0.202 4.683 4.480 0.002 0.000 0.350 431 M C 0.800 176.956 176.300 -0.241 0.000 1.321 431 M CA 0.014 55.324 55.300 0.017 0.000 1.097 431 M CB 0.818 33.365 32.600 -0.087 0.000 1.713 431 M HN -0.221 nan 8.290 nan 0.000 0.455 432 A N 6.085 128.628 122.820 -0.461 0.000 2.520 432 A HA 0.194 4.515 4.320 0.002 0.000 0.235 432 A C -1.805 175.303 177.584 -0.794 0.000 1.065 432 A CA -1.129 50.284 52.037 -1.040 0.000 0.764 432 A CB -0.468 18.207 19.000 -0.542 0.000 1.002 432 A HN 0.643 nan 8.150 nan 0.000 0.502 433 P HA -0.191 nan 4.420 nan 0.000 0.216 433 P C 1.309 178.410 177.300 -0.332 0.000 1.150 433 P CA 1.556 64.335 63.100 -0.536 0.000 0.837 433 P CB 0.067 31.454 31.700 -0.522 0.000 0.786 434 E N 0.100 120.117 120.200 -0.306 0.000 2.204 434 E HA -0.101 4.251 4.350 0.002 0.000 0.195 434 E C 1.728 178.269 176.600 -0.097 0.000 0.990 434 E CA 1.169 57.477 56.400 -0.154 0.000 0.821 434 E CB -1.379 28.265 29.700 -0.093 0.000 0.750 434 E HN 0.097 nan 8.360 nan 0.000 0.477 435 V N 1.415 121.223 119.914 -0.176 0.000 2.469 435 V HA -0.190 3.931 4.120 0.002 0.000 0.251 435 V C 2.442 178.494 176.094 -0.069 0.000 1.064 435 V CA 1.631 63.849 62.300 -0.137 0.000 1.066 435 V CB -0.352 31.273 31.823 -0.329 0.000 0.667 435 V HN 0.207 nan 8.190 nan 0.000 0.461 436 V N 0.295 120.143 119.914 -0.110 0.000 3.125 436 V HA -0.068 4.053 4.120 0.002 0.000 0.249 436 V C 2.508 178.567 176.094 -0.058 0.000 1.113 436 V CA 1.894 64.149 62.300 -0.076 0.000 1.106 436 V CB 0.425 32.193 31.823 -0.092 0.000 0.768 436 V HN 0.801 nan 8.190 nan 0.000 0.468 437 T N -1.697 112.813 114.554 -0.074 0.000 3.057 437 T HA 0.332 4.683 4.350 0.002 0.000 0.254 437 T C 0.870 175.550 174.700 -0.034 0.000 1.094 437 T CA 0.927 62.992 62.100 -0.058 0.000 1.088 437 T CB -0.079 68.741 68.868 -0.079 0.000 0.934 437 T HN 0.590 nan 8.240 nan 0.000 0.497 438 R N 0.412 120.899 120.500 -0.022 0.000 2.922 438 R HA 0.818 5.159 4.340 0.002 0.000 0.256 438 R C -0.623 175.689 176.300 0.019 0.000 1.138 438 R CA -0.855 55.243 56.100 -0.003 0.000 0.995 438 R CB 0.181 30.479 30.300 -0.003 0.000 1.226 438 R HN 0.294 nan 8.270 nan 0.000 0.481 439 K N 0.404 120.810 120.400 0.011 0.000 3.167 439 K HA 0.586 4.907 4.320 0.002 0.000 0.208 439 K C -1.127 175.457 176.600 -0.026 0.000 1.159 439 K CA 0.373 56.665 56.287 0.009 0.000 1.018 439 K CB 1.377 33.873 32.500 -0.006 0.000 0.927 439 K HN 0.769 nan 8.250 nan 0.000 0.476 440 A N 1.572 124.386 122.820 -0.010 0.000 2.509 440 A HA 0.444 4.766 4.320 0.002 0.000 0.282 440 A C -1.546 176.041 177.584 0.006 0.000 1.054 440 A CA -0.784 51.212 52.037 -0.068 0.000 0.820 440 A CB 0.265 19.234 19.000 -0.052 0.000 1.333 440 A HN 0.404 nan 8.150 nan 0.000 0.409 441 Y N 0.407 120.685 120.300 -0.035 0.000 2.553 441 Y HA 0.911 5.462 4.550 0.002 0.000 0.347 441 Y C 0.307 176.186 175.900 -0.036 0.000 1.019 441 Y CA -0.564 57.513 58.100 -0.039 0.000 1.032 441 Y CB 1.274 39.707 38.460 -0.046 0.000 1.284 441 Y HN 0.805 nan 8.280 nan 0.000 0.466 442 G N 0.749 109.659 108.800 0.184 0.000 3.107 442 G HA2 0.491 4.452 3.960 0.002 0.000 0.232 442 G HA3 0.491 4.452 3.960 0.002 0.000 0.232 442 G C -2.379 172.567 174.900 0.077 0.000 1.339 442 G CA -2.131 43.012 45.100 0.073 0.000 1.033 442 G HN 0.413 nan 8.290 nan 0.000 0.567 443 P HA -0.037 nan 4.420 nan 0.000 0.218 443 P C 1.447 178.618 177.300 -0.215 0.000 1.146 443 P CA 1.133 63.990 63.100 -0.405 0.000 0.813 443 P CB 0.197 31.370 31.700 -0.878 0.000 0.778 444 K N -0.357 120.017 120.400 -0.042 0.000 2.515 444 K HA -0.047 4.275 4.320 0.002 0.000 0.196 444 K C 1.712 178.394 176.600 0.137 0.000 1.038 444 K CA 0.775 57.109 56.287 0.080 0.000 0.967 444 K CB -0.488 32.057 32.500 0.075 0.000 0.780 444 K HN 0.160 nan 8.250 nan 0.000 0.483 445 V N -1.090 118.887 119.914 0.106 0.000 2.490 445 V HA -0.228 3.893 4.120 0.002 0.000 0.250 445 V C 1.353 177.555 176.094 0.180 0.000 1.061 445 V CA 1.802 64.154 62.300 0.087 0.000 1.064 445 V CB -0.300 31.464 31.823 -0.098 0.000 0.670 445 V HN 0.127 nan 8.190 nan 0.000 0.461 446 D N 0.350 120.879 120.400 0.215 0.000 2.269 446 D HA 0.002 4.643 4.640 0.002 0.000 0.208 446 D C 2.131 178.560 176.300 0.214 0.000 0.963 446 D CA 1.023 55.165 54.000 0.237 0.000 0.864 446 D CB 0.035 41.031 40.800 0.328 0.000 0.936 446 D HN 0.425 nan 8.370 nan 0.000 0.505 447 I N 0.282 120.988 120.570 0.227 0.000 2.233 447 I HA -0.186 3.985 4.170 0.002 0.000 0.243 447 I C 2.397 178.587 176.117 0.121 0.000 1.093 447 I CA 0.625 62.016 61.300 0.151 0.000 1.380 447 I CB -1.170 36.910 38.000 0.133 0.000 1.067 447 I HN 0.239 nan 8.210 nan 0.000 0.413 448 W N 2.337 123.650 121.300 0.022 0.000 2.317 448 W HA -0.279 4.382 4.660 0.002 0.000 0.318 448 W C 2.594 179.144 176.519 0.052 0.000 1.227 448 W CA 2.222 59.573 57.345 0.011 0.000 1.269 448 W CB -0.517 28.944 29.460 0.002 0.000 1.155 448 W HN 0.108 nan 8.180 nan 0.000 0.484 449 S N 1.261 117.181 115.700 0.368 0.000 2.370 449 S HA -0.260 4.211 4.470 0.002 0.000 0.226 449 S C 1.749 176.483 174.600 0.224 0.000 1.033 449 S CA 1.670 60.078 58.200 0.348 0.000 1.011 449 S CB -0.937 62.441 63.200 0.296 0.000 0.852 449 S HN 0.334 nan 8.310 nan 0.000 0.457 450 L N 2.081 123.381 121.223 0.128 0.000 2.079 450 L HA -0.019 4.322 4.340 0.002 0.000 0.210 450 L C 2.181 179.082 176.870 0.053 0.000 1.081 450 L CA 1.991 56.889 54.840 0.096 0.000 0.752 450 L CB -1.145 40.966 42.059 0.087 0.000 0.896 450 L HN 0.288 nan 8.230 nan 0.000 0.433 451 G N -0.074 108.671 108.800 -0.092 0.000 2.418 451 G HA2 -0.196 3.765 3.960 0.002 0.000 0.217 451 G HA3 -0.196 3.765 3.960 0.002 0.000 0.217 451 G C 1.481 176.261 174.900 -0.200 0.000 1.158 451 G CA 0.908 45.878 45.100 -0.216 0.000 0.771 451 G HN 0.379 nan 8.290 nan 0.000 0.545 452 I N 0.609 121.056 120.570 -0.205 0.000 2.315 452 I HA -0.070 4.101 4.170 0.002 0.000 0.248 452 I C 2.609 178.739 176.117 0.022 0.000 1.117 452 I CA 0.925 62.126 61.300 -0.165 0.000 1.404 452 I CB -0.906 36.974 38.000 -0.200 0.000 1.071 452 I HN 0.246 nan 8.210 nan 0.000 0.419 453 M N 0.674 120.407 119.600 0.221 0.000 2.117 453 M HA -0.180 4.301 4.480 0.002 0.000 0.262 453 M C 2.367 178.765 176.300 0.165 0.000 1.065 453 M CA 2.013 57.475 55.300 0.270 0.000 1.114 453 M CB -0.059 32.683 32.600 0.237 0.000 1.361 453 M HN 0.208 nan 8.290 nan 0.000 0.408 454 A N 0.425 123.334 122.820 0.148 0.000 1.933 454 A HA -0.164 4.157 4.320 0.002 0.000 0.218 454 A C 1.949 179.596 177.584 0.105 0.000 1.175 454 A CA 1.549 53.706 52.037 0.199 0.000 0.628 454 A CB -0.973 18.220 19.000 0.323 0.000 0.814 454 A HN 0.599 nan 8.150 nan 0.000 0.444 455 I N -0.405 120.157 120.570 -0.014 0.000 2.179 455 I HA -0.273 3.898 4.170 0.002 0.000 0.242 455 I C 2.477 178.566 176.117 -0.047 0.000 1.088 455 I CA 1.600 62.844 61.300 -0.093 0.000 1.357 455 I CB -0.508 37.381 38.000 -0.185 0.000 1.051 455 I HN 0.441 nan 8.210 nan 0.000 0.409 456 E N 0.535 120.735 120.200 -0.000 0.000 2.114 456 E HA -0.293 4.058 4.350 0.002 0.000 0.199 456 E C 2.236 178.868 176.600 0.053 0.000 1.008 456 E CA 1.578 58.003 56.400 0.041 0.000 0.810 456 E CB -0.222 29.568 29.700 0.151 0.000 0.739 456 E HN 0.519 nan 8.360 nan 0.000 0.456 457 M N -0.101 119.550 119.600 0.086 0.000 2.374 457 M HA -0.094 4.387 4.480 0.002 0.000 0.264 457 M C 2.044 178.401 176.300 0.094 0.000 1.067 457 M CA 1.043 56.402 55.300 0.099 0.000 1.103 457 M CB -0.025 32.658 32.600 0.139 0.000 1.402 457 M HN 0.122 nan 8.290 nan 0.000 0.444 458 I N -0.593 120.020 120.570 0.072 0.000 2.429 458 I HA -0.149 4.022 4.170 0.002 0.000 0.247 458 I C 1.810 177.924 176.117 -0.006 0.000 1.099 458 I CA 1.120 62.442 61.300 0.037 0.000 1.422 458 I CB -0.018 37.955 38.000 -0.044 0.000 1.112 458 I HN 0.203 nan 8.210 nan 0.000 0.430 459 E N 0.006 120.186 120.200 -0.033 0.000 2.473 459 E HA 0.187 4.538 4.350 0.002 0.000 0.204 459 E C 1.386 177.962 176.600 -0.040 0.000 0.994 459 E CA 0.598 56.966 56.400 -0.052 0.000 0.945 459 E CB 0.885 30.529 29.700 -0.093 0.000 0.990 459 E HN 0.508 nan 8.360 nan 0.000 0.493 460 G N 1.632 110.421 108.800 -0.020 0.000 2.195 460 G HA2 -0.261 3.701 3.960 0.002 0.000 0.246 460 G HA3 -0.261 3.701 3.960 0.002 0.000 0.246 460 G C 0.086 174.977 174.900 -0.016 0.000 0.984 460 G CA 0.296 45.392 45.100 -0.007 0.000 0.633 460 G HN 0.281 nan 8.290 nan 0.000 0.525 461 E N 0.199 120.366 120.200 -0.055 0.000 2.392 461 E HA 0.433 4.784 4.350 0.002 0.000 0.279 461 E C -2.834 173.653 176.600 -0.188 0.000 0.964 461 E CA -1.896 54.441 56.400 -0.105 0.000 0.777 461 E CB 3.056 32.674 29.700 -0.137 0.000 1.249 461 E HN 0.114 nan 8.360 nan 0.000 0.449 462 P HA 0.204 nan 4.420 nan 0.000 0.274 462 P C -2.641 174.391 177.300 -0.447 0.000 1.246 462 P CA -1.515 61.291 63.100 -0.490 0.000 0.795 462 P CB -0.312 30.800 31.700 -0.980 0.000 1.006 463 P HA 0.068 nan 4.420 nan 0.000 0.268 463 P C -0.590 176.340 177.300 -0.616 0.000 1.205 463 P CA 0.353 63.052 63.100 -0.668 0.000 0.771 463 P CB -0.328 30.836 31.700 -0.893 0.000 0.858 464 Y N -1.421 118.834 120.300 -0.074 0.000 4.729 464 Y HA -0.238 4.314 4.550 0.002 0.000 0.239 464 Y C 1.342 177.184 175.900 -0.096 0.000 1.043 464 Y CA -0.445 57.657 58.100 0.004 0.000 2.045 464 Y CB -2.523 36.018 38.460 0.134 0.000 1.599 464 Y HN 0.198 nan 8.280 nan 0.000 0.655 465 L N 1.711 122.759 121.223 -0.292 0.000 2.043 465 L HA -0.210 4.131 4.340 0.002 0.000 0.212 465 L C 1.636 178.321 176.870 -0.308 0.000 1.075 465 L CA 2.446 56.898 54.840 -0.645 0.000 0.752 465 L CB -0.412 41.368 42.059 -0.465 0.000 0.891 465 L HN 0.343 nan 8.230 nan 0.000 0.432 466 N N -0.089 118.558 118.700 -0.088 0.000 2.449 466 N HA 0.004 4.745 4.740 0.002 0.000 0.191 466 N C -0.052 175.506 175.510 0.079 0.000 1.161 466 N CA 0.210 53.259 53.050 -0.001 0.000 0.863 466 N CB 0.005 38.489 38.487 -0.005 0.000 0.980 466 N HN 0.506 nan 8.380 nan 0.000 0.458 467 E N 0.842 121.140 120.200 0.164 0.000 2.250 467 E HA 0.116 4.467 4.350 0.002 0.000 0.269 467 E C 0.084 176.814 176.600 0.217 0.000 1.018 467 E CA -0.621 55.888 56.400 0.181 0.000 0.873 467 E CB 1.222 31.040 29.700 0.197 0.000 1.134 467 E HN 0.048 nan 8.360 nan 0.000 0.403 468 N N 2.291 121.067 118.700 0.127 0.000 2.412 468 N HA -0.041 4.700 4.740 0.002 0.000 0.254 468 N C -1.787 173.763 175.510 0.068 0.000 1.232 468 N CA -0.868 52.241 53.050 0.097 0.000 0.880 468 N CB 0.798 39.310 38.487 0.042 0.000 1.076 468 N HN 0.062 nan 8.380 nan 0.000 0.458 469 P HA -0.117 nan 4.420 nan 0.000 0.217 469 P C 1.363 178.570 177.300 -0.154 0.000 1.148 469 P CA 1.202 64.192 63.100 -0.184 0.000 0.828 469 P CB 0.232 31.850 31.700 -0.137 0.000 0.783 470 L N -1.017 120.162 121.223 -0.073 0.000 2.093 470 L HA -0.105 4.236 4.340 0.002 0.000 0.208 470 L C 2.736 179.580 176.870 -0.044 0.000 1.085 470 L CA 1.446 56.250 54.840 -0.059 0.000 0.755 470 L CB -0.684 41.351 42.059 -0.041 0.000 0.904 470 L HN -0.121 nan 8.230 nan 0.000 0.435 471 R N 0.423 120.905 120.500 -0.030 0.000 2.153 471 R HA -0.038 4.304 4.340 0.002 0.000 0.218 471 R C 2.292 178.572 176.300 -0.033 0.000 1.072 471 R CA 0.968 57.067 56.100 -0.003 0.000 0.990 471 R CB -0.117 30.183 30.300 -0.001 0.000 0.889 471 R HN 0.288 nan 8.270 nan 0.000 0.452 472 A N 1.149 123.921 122.820 -0.081 0.000 1.902 472 A HA -0.118 4.204 4.320 0.002 0.000 0.217 472 A C 2.083 179.560 177.584 -0.178 0.000 1.181 472 A CA 1.190 53.138 52.037 -0.149 0.000 0.623 472 A CB -0.516 18.427 19.000 -0.095 0.000 0.818 472 A HN 0.352 nan 8.150 nan 0.000 0.443 473 L N -1.985 119.161 121.223 -0.128 0.000 2.141 473 L HA -0.177 4.164 4.340 0.002 0.000 0.209 473 L C 2.572 179.390 176.870 -0.088 0.000 1.094 473 L CA 1.614 56.389 54.840 -0.107 0.000 0.763 473 L CB -0.598 41.406 42.059 -0.091 0.000 0.908 473 L HN 0.641 nan 8.230 nan 0.000 0.437 474 Y N 0.526 120.732 120.300 -0.157 0.000 2.200 474 Y HA -0.193 4.359 4.550 0.002 0.000 0.290 474 Y C 2.208 178.004 175.900 -0.173 0.000 1.137 474 Y CA 1.388 59.403 58.100 -0.141 0.000 1.163 474 Y CB -0.119 38.270 38.460 -0.119 0.000 0.988 474 Y HN -0.010 nan 8.280 nan 0.000 0.518 475 L N -0.396 120.582 121.223 -0.408 0.000 2.027 475 L HA -0.181 4.160 4.340 0.002 0.000 0.206 475 L C 2.420 179.040 176.870 -0.417 0.000 1.074 475 L CA 1.335 55.822 54.840 -0.587 0.000 0.745 475 L CB -0.559 40.960 42.059 -0.899 0.000 0.898 475 L HN 0.241 nan 8.230 nan 0.000 0.433 476 I N 0.234 120.639 120.570 -0.274 0.000 2.091 476 I HA -0.355 3.816 4.170 0.002 0.000 0.239 476 I C 2.808 178.844 176.117 -0.135 0.000 1.061 476 I CA 1.521 62.801 61.300 -0.033 0.000 1.317 476 I CB -0.574 37.427 38.000 0.002 0.000 1.031 476 I HN 0.214 nan 8.210 nan 0.000 0.401 477 A N 0.308 123.001 122.820 -0.211 0.000 1.978 477 A HA -0.233 4.088 4.320 0.002 0.000 0.220 477 A C 2.314 179.761 177.584 -0.229 0.000 1.170 477 A CA 2.576 54.485 52.037 -0.213 0.000 0.636 477 A CB -1.027 17.863 19.000 -0.183 0.000 0.810 477 A HN 0.595 nan 8.150 nan 0.000 0.448 478 T N -4.672 109.679 114.554 -0.337 0.000 2.990 478 T HA 0.103 4.455 4.350 0.002 0.000 0.250 478 T C 1.211 175.795 174.700 -0.193 0.000 1.041 478 T CA 0.634 62.541 62.100 -0.322 0.000 1.010 478 T CB -0.095 68.421 68.868 -0.586 0.000 1.003 478 T HN 0.303 nan 8.240 nan 0.000 0.499 479 N N 1.088 119.702 118.700 -0.143 0.000 2.388 479 N HA 0.342 5.083 4.740 0.002 0.000 0.176 479 N C 1.539 177.066 175.510 0.030 0.000 1.062 479 N CA 0.903 53.935 53.050 -0.030 0.000 0.895 479 N CB 0.322 38.837 38.487 0.046 0.000 1.018 479 N HN 0.625 nan 8.380 nan 0.000 0.456 480 G N 0.459 109.280 108.800 0.034 0.000 2.561 480 G HA2 -0.331 3.630 3.960 0.002 0.000 0.289 480 G HA3 -0.331 3.630 3.960 0.002 0.000 0.289 480 G C -0.226 174.837 174.900 0.273 0.000 1.169 480 G CA 0.493 45.658 45.100 0.107 0.000 0.980 480 G HN 0.244 nan 8.290 nan 0.000 0.550 481 T N 5.226 119.920 114.554 0.232 0.000 2.793 481 T HA 0.458 4.809 4.350 0.002 0.000 0.289 481 T C -1.585 173.148 174.700 0.055 0.000 0.956 481 T CA 0.324 62.521 62.100 0.160 0.000 1.177 481 T CB 0.970 69.865 68.868 0.045 0.000 0.897 481 T HN 0.622 nan 8.240 nan 0.000 0.533 482 P HA 0.279 nan 4.420 nan 0.000 0.271 482 P C -0.176 177.056 177.300 -0.115 0.000 1.218 482 P CA -0.359 62.703 63.100 -0.064 0.000 0.780 482 P CB 0.753 32.355 31.700 -0.163 0.000 0.901 483 E N 0.923 121.059 120.200 -0.105 0.000 2.242 483 E HA 0.333 4.684 4.350 0.002 0.000 0.275 483 E C -0.523 175.992 176.600 -0.142 0.000 1.002 483 E CA -0.611 55.725 56.400 -0.106 0.000 0.841 483 E CB 0.464 30.124 29.700 -0.068 0.000 1.109 483 E HN 0.251 nan 8.360 nan 0.000 0.394 484 L N 3.570 124.705 121.223 -0.146 0.000 2.371 484 L HA 0.153 4.494 4.340 0.002 0.000 0.272 484 L C 1.817 178.616 176.870 -0.119 0.000 1.124 484 L CA 0.573 55.321 54.840 -0.155 0.000 0.816 484 L CB 0.563 42.514 42.059 -0.180 0.000 1.129 484 L HN 0.876 nan 8.230 nan 0.000 0.448 485 Q N 3.745 123.477 119.800 -0.112 0.000 2.077 485 Q HA -0.191 4.151 4.340 0.002 0.000 0.206 485 Q C 0.674 176.630 176.000 -0.073 0.000 0.989 485 Q CA 2.149 57.901 55.803 -0.085 0.000 0.853 485 Q CB -0.645 28.046 28.738 -0.078 0.000 0.907 485 Q HN 0.810 nan 8.270 nan 0.000 0.418 486 N N -0.313 118.338 118.700 -0.082 0.000 2.790 486 N HA 0.313 5.054 4.740 0.002 0.000 0.256 486 N C -2.530 172.929 175.510 -0.085 0.000 1.409 486 N CA -1.202 51.807 53.050 -0.069 0.000 0.799 486 N CB 2.090 40.546 38.487 -0.053 0.000 1.170 486 N HN 0.181 nan 8.380 nan 0.000 0.507 487 P HA -0.182 nan 4.420 nan 0.000 0.219 487 P C 1.367 178.616 177.300 -0.086 0.000 1.150 487 P CA 0.949 63.981 63.100 -0.113 0.000 0.814 487 P CB 0.285 31.923 31.700 -0.103 0.000 0.787 488 E N 1.351 121.516 120.200 -0.057 0.000 2.333 488 E HA -0.196 4.155 4.350 0.002 0.000 0.198 488 E C 1.267 177.852 176.600 -0.025 0.000 1.007 488 E CA 1.296 57.675 56.400 -0.035 0.000 0.845 488 E CB -0.679 29.005 29.700 -0.026 0.000 0.766 488 E HN 0.259 nan 8.360 nan 0.000 0.507 489 K N 0.287 120.668 120.400 -0.031 0.000 2.366 489 K HA 0.174 4.495 4.320 0.002 0.000 0.198 489 K C 0.784 177.387 176.600 0.005 0.000 1.044 489 K CA 0.165 56.445 56.287 -0.012 0.000 0.973 489 K CB 0.162 32.653 32.500 -0.015 0.000 0.767 489 K HN 0.132 nan 8.250 nan 0.000 0.475 490 L N 1.993 123.202 121.223 -0.024 0.000 2.350 490 L HA 0.123 4.464 4.340 0.002 0.000 0.275 490 L C 0.718 177.618 176.870 0.051 0.000 1.099 490 L CA -0.688 54.156 54.840 0.007 0.000 0.808 490 L CB 1.267 43.221 42.059 -0.174 0.000 1.149 490 L HN 0.114 nan 8.230 nan 0.000 0.442 491 S N 1.672 117.456 115.700 0.139 0.000 2.560 491 S HA 0.061 4.532 4.470 0.002 0.000 0.276 491 S C 1.183 175.850 174.600 0.111 0.000 1.350 491 S CA -0.010 58.269 58.200 0.131 0.000 1.024 491 S CB 1.169 64.477 63.200 0.180 0.000 0.864 491 S HN 0.727 nan 8.310 nan 0.000 0.536 492 A N 1.691 124.565 122.820 0.090 0.000 1.933 492 A HA -0.033 4.288 4.320 0.002 0.000 0.218 492 A C 2.000 179.658 177.584 0.123 0.000 1.175 492 A CA 1.410 53.492 52.037 0.077 0.000 0.628 492 A CB -0.812 18.224 19.000 0.061 0.000 0.814 492 A HN 0.874 nan 8.150 nan 0.000 0.444 493 I N -1.912 118.767 120.570 0.183 0.000 2.500 493 I HA -0.047 4.124 4.170 0.002 0.000 0.252 493 I C 1.953 178.267 176.117 0.329 0.000 1.142 493 I CA 0.559 62.027 61.300 0.280 0.000 1.451 493 I CB -0.402 37.766 38.000 0.279 0.000 1.093 493 I HN 0.369 nan 8.210 nan 0.000 0.430 494 F N 1.953 121.871 119.950 -0.053 0.000 2.075 494 F HA -0.154 4.374 4.527 0.002 0.000 0.297 494 F C 2.545 178.166 175.800 -0.298 0.000 1.113 494 F CA 1.636 59.322 58.000 -0.524 0.000 1.218 494 F CB -0.824 37.897 39.000 -0.465 0.000 0.984 494 F HN 0.053 nan 8.300 nan 0.000 0.472 495 R N 0.037 120.498 120.500 -0.064 0.000 2.103 495 R HA -0.235 4.107 4.340 0.002 0.000 0.242 495 R C 1.935 178.205 176.300 -0.051 0.000 1.142 495 R CA 1.911 57.923 56.100 -0.147 0.000 0.960 495 R CB -0.867 29.371 30.300 -0.103 0.000 0.858 495 R HN 0.335 nan 8.270 nan 0.000 0.439 496 D N 0.067 120.510 120.400 0.072 0.000 2.097 496 D HA -0.194 4.447 4.640 0.002 0.000 0.195 496 D C 1.646 178.002 176.300 0.094 0.000 0.989 496 D CA 0.955 55.038 54.000 0.138 0.000 0.827 496 D CB -0.089 40.877 40.800 0.276 0.000 0.966 496 D HN 0.130 nan 8.370 nan 0.000 0.456 497 F N 0.652 120.502 119.950 -0.167 0.000 2.126 497 F HA -0.145 4.384 4.527 0.002 0.000 0.299 497 F C 1.881 177.525 175.800 -0.260 0.000 1.096 497 F CA 1.309 59.009 58.000 -0.499 0.000 1.255 497 F CB -0.278 38.384 39.000 -0.564 0.000 0.997 497 F HN 0.019 nan 8.300 nan 0.000 0.479 498 L N 0.182 121.323 121.223 -0.137 0.000 2.017 498 L HA -0.288 4.053 4.340 0.002 0.000 0.208 498 L C 2.291 178.989 176.870 -0.287 0.000 1.073 498 L CA 1.466 56.154 54.840 -0.254 0.000 0.745 498 L CB -0.893 40.996 42.059 -0.283 0.000 0.894 498 L HN 0.147 nan 8.230 nan 0.000 0.432 499 N N -0.101 118.480 118.700 -0.198 0.000 2.149 499 N HA -0.172 4.569 4.740 0.002 0.000 0.188 499 N C 1.851 177.272 175.510 -0.148 0.000 1.019 499 N CA 1.089 54.050 53.050 -0.148 0.000 0.857 499 N CB -0.289 38.153 38.487 -0.075 0.000 0.997 499 N HN 0.268 nan 8.380 nan 0.000 0.426 500 R N 0.123 120.513 120.500 -0.184 0.000 2.115 500 R HA 0.092 4.434 4.340 0.002 0.000 0.226 500 R C 2.188 178.347 176.300 -0.235 0.000 1.100 500 R CA 0.454 56.451 56.100 -0.172 0.000 0.980 500 R CB -0.967 29.245 30.300 -0.147 0.000 0.875 500 R HN 0.316 nan 8.270 nan 0.000 0.445 501 C N 0.394 119.460 119.300 -0.390 0.000 2.475 501 C HA 0.106 4.568 4.460 0.002 0.000 0.279 501 C C 2.138 176.956 174.990 -0.287 0.000 1.322 501 C CA 0.260 59.066 59.018 -0.354 0.000 1.734 501 C CB -0.547 26.908 27.740 -0.476 0.000 2.005 501 C HN 0.304 nan 8.230 nan 0.000 0.495 502 L N 0.766 121.766 121.223 -0.372 0.000 2.872 502 L HA 0.207 4.549 4.340 0.002 0.000 0.245 502 L C 0.323 177.130 176.870 -0.106 0.000 1.211 502 L CA -0.086 54.407 54.840 -0.579 0.000 1.013 502 L CB -0.396 41.194 42.059 -0.781 0.000 1.326 502 L HN 0.172 nan 8.230 nan 0.000 0.525 503 E N 0.772 120.982 120.200 0.018 0.000 2.414 503 E HA -0.036 4.315 4.350 0.002 0.000 0.263 503 E C 1.089 177.835 176.600 0.243 0.000 1.000 503 E CA 0.230 56.689 56.400 0.099 0.000 0.914 503 E CB 0.703 30.431 29.700 0.048 0.000 0.948 503 E HN 0.046 nan 8.360 nan 0.000 0.444 504 M N 1.919 121.633 119.600 0.191 0.000 2.236 504 M HA -0.018 4.463 4.480 0.002 0.000 0.266 504 M C 0.319 176.661 176.300 0.070 0.000 1.070 504 M CA 0.844 56.232 55.300 0.147 0.000 1.137 504 M CB -0.604 32.049 32.600 0.089 0.000 1.378 504 M HN 0.532 nan 8.290 nan 0.000 0.426 505 D N 1.463 121.900 120.400 0.061 0.000 2.338 505 D HA 0.092 4.733 4.640 0.002 0.000 0.255 505 D C 1.134 177.464 176.300 0.050 0.000 1.237 505 D CA -0.040 53.984 54.000 0.040 0.000 0.883 505 D CB 1.435 42.254 40.800 0.031 0.000 1.087 505 D HN -0.108 nan 8.370 nan 0.000 0.485 506 V N 4.358 124.296 119.914 0.041 0.000 2.282 506 V HA -0.271 3.850 4.120 0.002 0.000 0.249 506 V C 2.321 178.441 176.094 0.044 0.000 1.057 506 V CA 1.780 64.109 62.300 0.047 0.000 1.032 506 V CB -0.511 31.332 31.823 0.033 0.000 0.645 506 V HN 0.538 nan 8.190 nan 0.000 0.447 507 E N 0.315 120.534 120.200 0.032 0.000 2.085 507 E HA -0.214 4.138 4.350 0.002 0.000 0.194 507 E C 2.216 178.837 176.600 0.034 0.000 0.994 507 E CA 1.521 57.938 56.400 0.030 0.000 0.801 507 E CB -0.236 29.477 29.700 0.022 0.000 0.743 507 E HN 0.543 nan 8.360 nan 0.000 0.453 508 K N -0.170 120.251 120.400 0.036 0.000 2.155 508 K HA -0.027 4.294 4.320 0.002 0.000 0.203 508 K C 0.924 177.548 176.600 0.039 0.000 1.052 508 K CA 0.136 56.445 56.287 0.036 0.000 0.948 508 K CB -0.019 32.502 32.500 0.033 0.000 0.728 508 K HN -0.031 nan 8.250 nan 0.000 0.448 509 R N 1.293 121.822 120.500 0.049 0.000 2.585 509 R HA -0.015 4.326 4.340 0.002 0.000 0.275 509 R C -0.049 176.275 176.300 0.040 0.000 1.018 509 R CA 0.030 56.159 56.100 0.048 0.000 1.072 509 R CB 0.375 30.727 30.300 0.087 0.000 0.953 509 R HN 0.124 nan 8.270 nan 0.000 0.419 510 G N 2.358 111.167 108.800 0.016 0.000 2.491 510 G HA2 0.063 4.024 3.960 0.002 0.000 0.242 510 G HA3 0.063 4.024 3.960 0.002 0.000 0.242 510 G C -0.124 174.811 174.900 0.058 0.000 1.266 510 G CA -0.286 44.834 45.100 0.032 0.000 0.844 510 G HN 0.752 nan 8.290 nan 0.000 0.571 511 S N 0.938 116.687 115.700 0.082 0.000 2.645 511 S HA 0.532 5.004 4.470 0.002 0.000 0.266 511 S C 1.720 176.401 174.600 0.135 0.000 1.258 511 S CA 0.112 58.384 58.200 0.120 0.000 0.990 511 S CB 1.505 64.774 63.200 0.114 0.000 0.967 511 S HN 1.232 nan 8.310 nan 0.000 0.556 512 A N 1.148 124.077 122.820 0.183 0.000 1.877 512 A HA -0.093 4.229 4.320 0.002 0.000 0.216 512 A C 2.185 179.846 177.584 0.128 0.000 1.186 512 A CA 1.734 53.855 52.037 0.140 0.000 0.620 512 A CB -1.040 18.015 19.000 0.092 0.000 0.822 512 A HN 0.914 nan 8.150 nan 0.000 0.443 513 K N -0.348 120.128 120.400 0.126 0.000 2.074 513 K HA -0.228 4.094 4.320 0.002 0.000 0.209 513 K C 1.961 178.627 176.600 0.109 0.000 1.048 513 K CA 1.960 58.313 56.287 0.109 0.000 0.926 513 K CB -0.170 32.390 32.500 0.100 0.000 0.713 513 K HN 0.684 nan 8.250 nan 0.000 0.444 514 E N 0.317 120.584 120.200 0.112 0.000 2.072 514 E HA -0.142 4.209 4.350 0.002 0.000 0.190 514 E C 2.063 178.759 176.600 0.160 0.000 0.982 514 E CA 0.936 57.407 56.400 0.117 0.000 0.803 514 E CB -0.008 29.754 29.700 0.103 0.000 0.755 514 E HN 0.249 nan 8.360 nan 0.000 0.453 515 L N 0.746 122.071 121.223 0.170 0.000 2.201 515 L HA -0.139 4.202 4.340 0.002 0.000 0.212 515 L C 2.244 179.293 176.870 0.298 0.000 1.105 515 L CA 0.539 55.530 54.840 0.252 0.000 0.775 515 L CB -0.225 41.941 42.059 0.178 0.000 0.913 515 L HN 0.168 nan 8.230 nan 0.000 0.440 516 L N -0.525 120.817 121.223 0.199 0.000 2.353 516 L HA -0.196 4.145 4.340 0.002 0.000 0.220 516 L C 2.332 179.284 176.870 0.136 0.000 1.133 516 L CA 0.729 55.660 54.840 0.151 0.000 0.798 516 L CB -0.323 41.799 42.059 0.105 0.000 0.922 516 L HN 0.381 nan 8.230 nan 0.000 0.445 517 Q N -1.614 118.278 119.800 0.155 0.000 2.425 517 Q HA 0.026 4.368 4.340 0.002 0.000 0.204 517 Q C 0.627 176.711 176.000 0.141 0.000 0.933 517 Q CA 0.245 56.119 55.803 0.119 0.000 0.939 517 Q CB -0.072 28.722 28.738 0.094 0.000 1.044 517 Q HN 0.448 nan 8.270 nan 0.000 0.513 518 H N 1.465 120.622 119.070 0.145 0.000 2.848 518 H HA 0.042 4.600 4.556 0.002 0.000 0.341 518 H C 0.677 176.081 175.328 0.127 0.000 1.060 518 H CA 0.715 56.879 56.048 0.193 0.000 1.444 518 H CB 0.879 30.873 29.762 0.386 0.000 1.446 518 H HN 0.150 nan 8.280 nan 0.000 0.583 519 Q N 3.518 123.251 119.800 -0.112 0.000 2.364 519 Q HA -0.134 4.207 4.340 0.002 0.000 0.207 519 Q C 1.615 177.699 176.000 0.141 0.000 0.970 519 Q CA 0.752 56.554 55.803 -0.001 0.000 0.888 519 Q CB 0.008 28.707 28.738 -0.066 0.000 0.951 519 Q HN 0.623 nan 8.270 nan 0.000 0.469 520 F N 1.188 121.313 119.950 0.292 0.000 2.161 520 F HA -0.189 4.339 4.527 0.002 0.000 0.300 520 F C 1.509 177.202 175.800 -0.178 0.000 1.089 520 F CA 1.285 59.308 58.000 0.038 0.000 1.282 520 F CB -0.152 38.783 39.000 -0.109 0.000 1.010 520 F HN -0.016 nan 8.300 nan 0.000 0.485 521 L N -0.014 120.997 121.223 -0.353 0.000 2.275 521 L HA -0.160 4.182 4.340 0.002 0.000 0.215 521 L C 2.075 178.746 176.870 -0.330 0.000 1.119 521 L CA 1.101 55.660 54.840 -0.468 0.000 0.790 521 L CB -0.688 41.251 42.059 -0.199 0.000 0.919 521 L HN 0.091 nan 8.230 nan 0.000 0.443 522 K N 0.707 120.985 120.400 -0.202 0.000 2.504 522 K HA -0.048 4.273 4.320 0.002 0.000 0.195 522 K C 1.684 178.181 176.600 -0.172 0.000 1.036 522 K CA 0.790 56.990 56.287 -0.146 0.000 0.984 522 K CB -0.048 32.406 32.500 -0.077 0.000 0.788 522 K HN 0.463 nan 8.250 nan 0.000 0.488 523 I N -2.441 117.974 120.570 -0.259 0.000 3.793 523 I HA 0.183 4.354 4.170 0.002 0.000 0.315 523 I C 0.549 176.500 176.117 -0.277 0.000 1.275 523 I CA -0.579 60.580 61.300 -0.234 0.000 1.214 523 I CB -0.066 37.806 38.000 -0.213 0.000 1.018 523 I HN -0.214 nan 8.210 nan 0.000 0.439 524 A N 2.050 124.671 122.820 -0.331 0.000 2.584 524 A HA 0.066 4.387 4.320 0.002 0.000 0.239 524 A C 0.432 177.903 177.584 -0.188 0.000 1.043 524 A CA 0.381 52.242 52.037 -0.292 0.000 0.756 524 A CB -0.095 18.748 19.000 -0.261 0.000 0.963 524 A HN 0.504 nan 8.150 nan 0.000 0.511 525 K N 2.528 122.830 120.400 -0.164 0.000 2.126 525 K HA 0.353 4.674 4.320 0.002 0.000 0.257 525 K C -2.374 174.168 176.600 -0.097 0.000 1.007 525 K CA -1.561 54.659 56.287 -0.112 0.000 0.928 525 K CB 0.198 32.642 32.500 -0.093 0.000 1.013 525 K HN 0.439 nan 8.250 nan 0.000 0.473 526 P HA -0.092 nan 4.420 nan 0.000 0.263 526 P C 0.466 177.728 177.300 -0.062 0.000 1.175 526 P CA 0.438 63.501 63.100 -0.063 0.000 0.761 526 P CB 0.367 32.038 31.700 -0.050 0.000 0.794 527 L N 2.160 123.347 121.223 -0.059 0.000 2.137 527 L HA -0.284 4.057 4.340 0.002 0.000 0.213 527 L C 2.347 179.190 176.870 -0.045 0.000 1.085 527 L CA 2.257 57.065 54.840 -0.054 0.000 0.760 527 L CB -0.946 41.083 42.059 -0.049 0.000 0.893 527 L HN 0.471 nan 8.230 nan 0.000 0.434 528 S N -1.030 114.646 115.700 -0.041 0.000 2.442 528 S HA -0.170 4.301 4.470 0.002 0.000 0.236 528 S C 2.097 176.677 174.600 -0.033 0.000 1.007 528 S CA 0.968 59.147 58.200 -0.034 0.000 0.965 528 S CB -0.568 62.613 63.200 -0.031 0.000 0.773 528 S HN 0.578 nan 8.310 nan 0.000 0.504 529 S N 2.098 117.775 115.700 -0.038 0.000 2.469 529 S HA 0.060 4.531 4.470 0.002 0.000 0.238 529 S C 1.700 176.281 174.600 -0.032 0.000 0.998 529 S CA 0.814 58.992 58.200 -0.036 0.000 0.957 529 S CB -0.873 62.300 63.200 -0.044 0.000 0.764 529 S HN 0.608 nan 8.310 nan 0.000 0.514 530 L N 0.911 122.113 121.223 -0.034 0.000 2.313 530 L HA -0.003 4.338 4.340 0.002 0.000 0.214 530 L C 2.707 179.564 176.870 -0.023 0.000 1.119 530 L CA 1.062 55.885 54.840 -0.029 0.000 0.809 530 L CB -1.244 40.795 42.059 -0.032 0.000 0.933 530 L HN 0.343 nan 8.230 nan 0.000 0.449 531 T N 0.569 115.109 114.554 -0.024 0.000 2.720 531 T HA -0.105 4.246 4.350 0.002 0.000 0.268 531 T C -0.438 174.253 174.700 -0.015 0.000 1.037 531 T CA 1.448 63.536 62.100 -0.021 0.000 1.144 531 T CB -1.024 67.832 68.868 -0.021 0.000 0.864 531 T HN 0.268 nan 8.240 nan 0.000 0.444 532 P HA 0.063 nan 4.420 nan 0.000 0.218 532 P C 1.475 178.771 177.300 -0.007 0.000 1.149 532 P CA 0.743 63.837 63.100 -0.009 0.000 0.817 532 P CB -0.212 31.483 31.700 -0.009 0.000 0.785 533 L N -1.449 119.770 121.223 -0.008 0.000 2.072 533 L HA -0.107 4.234 4.340 0.002 0.000 0.205 533 L C 2.407 179.275 176.870 -0.004 0.000 1.079 533 L CA 1.265 56.103 54.840 -0.004 0.000 0.752 533 L CB -0.819 41.237 42.059 -0.004 0.000 0.906 533 L HN -0.069 nan 8.230 nan 0.000 0.436 534 I N 0.326 120.891 120.570 -0.009 0.000 2.179 534 I HA -0.290 3.881 4.170 0.002 0.000 0.242 534 I C 2.860 178.973 176.117 -0.006 0.000 1.088 534 I CA 1.317 62.611 61.300 -0.010 0.000 1.357 534 I CB -0.441 37.548 38.000 -0.019 0.000 1.051 534 I HN 0.186 nan 8.210 nan 0.000 0.409 535 A N 0.645 123.461 122.820 -0.006 0.000 1.877 535 A HA -0.184 4.137 4.320 0.002 0.000 0.216 535 A C 2.530 180.115 177.584 0.002 0.000 1.186 535 A CA 1.990 54.026 52.037 -0.002 0.000 0.620 535 A CB -0.932 18.067 19.000 -0.003 0.000 0.822 535 A HN 0.440 nan 8.150 nan 0.000 0.443 536 A N -0.224 122.597 122.820 0.001 0.000 1.898 536 A HA 0.184 4.505 4.320 0.002 0.000 0.216 536 A C 2.511 180.098 177.584 0.006 0.000 1.181 536 A CA 2.058 54.097 52.037 0.004 0.000 0.620 536 A CB -1.038 17.964 19.000 0.003 0.000 0.819 536 A HN 1.089 nan 8.150 nan 0.000 0.442 537 A N -0.499 122.325 122.820 0.006 0.000 1.933 537 A HA -0.169 4.152 4.320 0.002 0.000 0.218 537 A C 2.129 179.719 177.584 0.011 0.000 1.175 537 A CA 2.014 54.056 52.037 0.009 0.000 0.628 537 A CB -0.399 18.605 19.000 0.008 0.000 0.814 537 A HN 0.541 nan 8.150 nan 0.000 0.444 538 K N -0.700 119.706 120.400 0.009 0.000 2.025 538 K HA -0.174 4.148 4.320 0.002 0.000 0.207 538 K C 2.133 178.742 176.600 0.015 0.000 1.049 538 K CA 1.471 57.766 56.287 0.013 0.000 0.933 538 K CB -0.113 32.394 32.500 0.012 0.000 0.714 538 K HN 0.403 nan 8.250 nan 0.000 0.438 539 E N 0.736 120.943 120.200 0.012 0.000 2.070 539 E HA -0.191 4.160 4.350 0.002 0.000 0.197 539 E C 1.556 178.164 176.600 0.013 0.000 1.004 539 E CA 1.907 58.315 56.400 0.012 0.000 0.805 539 E CB -0.298 29.408 29.700 0.009 0.000 0.744 539 E HN 0.354 nan 8.360 nan 0.000 0.451 540 A N -0.504 122.323 122.820 0.012 0.000 2.015 540 A HA 0.010 4.332 4.320 0.002 0.000 0.219 540 A C 0.962 178.554 177.584 0.014 0.000 1.163 540 A CA 1.332 53.376 52.037 0.012 0.000 0.646 540 A CB -0.660 18.347 19.000 0.011 0.000 0.806 540 A HN 0.343 nan 8.150 nan 0.000 0.448 541 T N 0.000 114.564 114.554 0.016 0.000 3.816 541 T HA 0.000 4.351 4.350 0.002 0.000 0.228 541 T CA 0.000 62.111 62.100 0.019 0.000 1.349 541 T CB 0.000 68.880 68.868 0.020 0.000 0.612 541 T HN 0.000 nan 8.240 nan 0.000 0.658