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 3cs9_1_C DATA FIRST_RESID 232 DATA SEQUENCE YDKWEMERTD ITMKHKLGGG QYGEVYEGVW KKYSLTVAVK TLXXXXXEVE DATA SEQUENCE EFLKEAAVMK EIKHPNLVQL LGVCTREPPF YIITEFMTYG NLLDYLRECN DATA SEQUENCE RQEVNAVVLL YMATQISSAM EYLEKKNFIH RDLAARNCLV GENHLVKVAD DATA SEQUENCE FGXXXXXXXX XXXXXXXXXX PIKWTAPESL AYNKFSIKSD VWAFGVLLWE DATA SEQUENCE IATYGMSPYP GIDLSQVYEL LEKDYRMERP EGCPEKVYEL MRACWQWNPS DATA SEQUENCE DRPSFAEIHQ AFETMF 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 232 Y HA 0.000 nan 4.550 nan 0.000 0.201 232 Y C 0.000 175.922 175.900 0.037 0.000 1.272 232 Y CA 0.000 58.115 58.100 0.025 0.000 1.940 232 Y CB 0.000 38.470 38.460 0.016 0.000 1.050 233 D N 5.670 125.790 120.400 -0.466 0.000 2.478 233 D HA 0.297 4.937 4.640 -0.000 0.000 0.240 233 D C -0.089 175.974 176.300 -0.395 0.000 1.364 233 D CA -0.461 53.364 54.000 -0.292 0.000 0.987 233 D CB 1.527 42.300 40.800 -0.045 0.000 1.328 233 D HN 0.702 nan 8.370 nan 0.000 0.584 234 K N 1.776 121.878 120.400 -0.497 0.000 2.360 234 K HA -0.105 4.215 4.320 -0.000 0.000 0.201 234 K C 0.926 177.348 176.600 -0.297 0.000 1.046 234 K CA 0.993 57.022 56.287 -0.430 0.000 0.940 234 K CB 0.212 32.452 32.500 -0.434 0.000 0.748 234 K HN 0.525 nan 8.250 nan 0.000 0.465 235 W N 1.776 123.002 121.300 -0.123 0.000 2.658 235 W HA 0.016 4.676 4.660 -0.000 0.000 0.263 235 W C 0.545 177.020 176.519 -0.074 0.000 1.274 235 W CA -0.356 56.944 57.345 -0.075 0.000 1.343 235 W CB 0.353 29.772 29.460 -0.068 0.000 1.106 235 W HN -0.154 nan 8.180 nan 0.000 0.615 236 E N 1.827 122.096 120.200 0.115 0.000 2.366 236 E HA 0.078 4.428 4.350 -0.000 0.000 0.266 236 E C 0.184 176.803 176.600 0.031 0.000 1.015 236 E CA 0.416 56.848 56.400 0.053 0.000 0.906 236 E CB 0.290 29.994 29.700 0.007 0.000 0.979 236 E HN 0.238 nan 8.360 nan 0.000 0.443 237 M N 0.296 119.909 119.600 0.022 0.000 2.777 237 M HA 0.495 4.975 4.480 -0.000 0.000 0.307 237 M C -0.041 176.259 176.300 -0.001 0.000 1.228 237 M CA -1.201 54.099 55.300 -0.001 0.000 0.871 237 M CB 1.437 33.983 32.600 -0.090 0.000 1.721 237 M HN -0.051 nan 8.290 nan 0.000 0.487 238 E N 1.685 121.893 120.200 0.013 0.000 2.129 238 E HA 0.130 4.480 4.350 -0.000 0.000 0.283 238 E C 0.858 177.460 176.600 0.004 0.000 1.080 238 E CA -0.050 56.363 56.400 0.022 0.000 0.867 238 E CB 0.722 30.454 29.700 0.054 0.000 1.056 238 E HN 0.732 nan 8.360 nan 0.000 0.404 239 R N 3.130 123.636 120.500 0.010 0.000 2.152 239 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 239 R C 1.009 177.333 176.300 0.040 0.000 1.117 239 R CA 1.897 58.020 56.100 0.037 0.000 0.981 239 R CB -0.543 29.761 30.300 0.007 0.000 0.870 239 R HN 0.564 nan 8.270 nan 0.000 0.451 240 T N -2.341 112.230 114.554 0.028 0.000 3.160 240 T HA 0.030 4.379 4.350 -0.000 0.000 0.257 240 T C 0.726 175.453 174.700 0.044 0.000 1.147 240 T CA 0.561 62.679 62.100 0.030 0.000 1.064 240 T CB 0.093 68.975 68.868 0.023 0.000 0.949 240 T HN 0.134 nan 8.240 nan 0.000 0.526 241 D N 0.866 121.298 120.400 0.053 0.000 2.355 241 D HA 0.164 4.804 4.640 -0.000 0.000 0.218 241 D C 0.211 176.564 176.300 0.090 0.000 1.004 241 D CA 0.214 54.282 54.000 0.113 0.000 0.880 241 D CB 0.183 41.098 40.800 0.191 0.000 0.911 241 D HN 0.413 nan 8.370 nan 0.000 0.528 242 I N 1.007 121.577 120.570 -0.001 0.000 2.378 242 I HA 0.156 4.326 4.170 -0.000 0.000 0.291 242 I C 0.260 176.366 176.117 -0.018 0.000 0.992 242 I CA -0.280 60.995 61.300 -0.041 0.000 1.154 242 I CB 1.557 39.488 38.000 -0.116 0.000 1.315 242 I HN -0.377 nan 8.210 nan 0.000 0.448 243 T N 7.080 121.624 114.554 -0.017 0.000 2.733 243 T HA 0.394 4.744 4.350 -0.000 0.000 0.294 243 T C 0.472 175.121 174.700 -0.085 0.000 0.956 243 T CA -0.531 61.548 62.100 -0.034 0.000 0.987 243 T CB 0.558 69.416 68.868 -0.017 0.000 0.920 243 T HN 0.243 nan 8.240 nan 0.000 0.470 244 M N 3.861 123.394 119.600 -0.111 0.000 2.185 244 M HA 0.308 4.788 4.480 -0.000 0.000 0.357 244 M C 0.960 177.206 176.300 -0.091 0.000 1.260 244 M CA 0.107 55.308 55.300 -0.165 0.000 1.124 244 M CB 0.987 33.434 32.600 -0.254 0.000 1.600 244 M HN 0.607 nan 8.290 nan 0.000 0.467 245 K N 1.708 122.049 120.400 -0.099 0.000 2.323 245 K HA 0.159 4.479 4.320 -0.000 0.000 0.232 245 K C -0.280 176.344 176.600 0.040 0.000 1.068 245 K CA 0.478 56.710 56.287 -0.091 0.000 0.892 245 K CB 0.470 32.820 32.500 -0.251 0.000 1.207 245 K HN 0.845 nan 8.250 nan 0.000 0.456 246 H N -0.985 118.183 119.070 0.165 0.000 3.042 246 H HA 0.384 4.940 4.556 -0.000 0.000 0.346 246 H C -1.485 173.861 175.328 0.029 0.000 1.294 246 H CA -1.123 55.009 56.048 0.140 0.000 1.141 246 H CB 0.703 30.495 29.762 0.050 0.000 1.872 246 H HN -0.184 nan 8.280 nan 0.000 0.541 247 K N 1.039 121.404 120.400 -0.058 0.000 2.382 247 K HA 0.083 4.403 4.320 -0.000 0.000 0.275 247 K C 0.829 177.458 176.600 0.048 0.000 1.009 247 K CA -0.221 55.850 56.287 -0.360 0.000 0.970 247 K CB 0.771 33.013 32.500 -0.430 0.000 0.934 247 K HN 0.542 nan 8.250 nan 0.000 0.479 248 L N 1.281 122.521 121.223 0.029 0.000 2.191 248 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 248 L C 0.865 177.858 176.870 0.205 0.000 1.103 248 L CA 0.975 55.916 54.840 0.170 0.000 0.769 248 L CB -0.121 42.002 42.059 0.108 0.000 0.908 248 L HN 1.008 nan 8.230 nan 0.000 0.438 249 G N -1.423 107.451 108.800 0.124 0.000 2.273 249 G HA2 0.027 3.987 3.960 -0.000 0.000 0.208 249 G HA3 0.027 3.987 3.960 -0.000 0.000 0.208 249 G C 0.382 175.292 174.900 0.016 0.000 1.779 249 G CA -0.444 44.707 45.100 0.084 0.000 1.173 249 G HN 0.148 nan 8.290 nan 0.000 0.616 250 G N 0.270 109.057 108.800 -0.023 0.000 2.471 250 G HA2 0.263 4.223 3.960 -0.000 0.000 0.219 250 G HA3 0.263 4.223 3.960 -0.000 0.000 0.219 250 G C 1.595 176.457 174.900 -0.063 0.000 1.125 250 G CA 1.571 46.648 45.100 -0.039 0.000 0.775 250 G HN 1.381 nan 8.290 nan 0.000 0.548 251 G N 0.309 109.052 108.800 -0.095 0.000 2.417 251 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.212 251 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.212 251 G C 1.712 176.496 174.900 -0.193 0.000 1.187 251 G CA 0.700 45.735 45.100 -0.109 0.000 0.804 251 G HN 0.487 nan 8.290 nan 0.000 0.534 252 Q N -0.883 118.702 119.800 -0.359 0.000 2.124 252 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 252 Q C 1.553 177.091 176.000 -0.770 0.000 0.977 252 Q CA 1.466 56.843 55.803 -0.710 0.000 0.850 252 Q CB -0.092 27.910 28.738 -1.227 0.000 0.901 252 Q HN 0.720 nan 8.270 nan 0.000 0.429 253 Y N -2.350 117.851 120.300 -0.165 0.000 2.435 253 Y HA 0.392 4.942 4.550 -0.000 0.000 0.270 253 Y C 1.002 176.820 175.900 -0.137 0.000 1.093 253 Y CA 0.106 58.041 58.100 -0.275 0.000 1.226 253 Y CB 1.046 39.254 38.460 -0.421 0.000 1.289 253 Y HN 0.135 nan 8.280 nan 0.000 0.529 254 G N 0.669 109.495 108.800 0.043 0.000 2.416 254 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.203 254 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.203 254 G C -0.650 174.267 174.900 0.029 0.000 1.227 254 G CA -0.673 44.457 45.100 0.049 0.000 1.041 254 G HN -0.049 nan 8.290 nan 0.000 0.546 255 E N 0.714 120.954 120.200 0.067 0.000 2.515 255 E HA 0.397 4.746 4.350 -0.000 0.000 0.315 255 E C 0.147 176.820 176.600 0.122 0.000 1.523 255 E CA 0.198 56.644 56.400 0.077 0.000 1.704 255 E CB 0.221 30.015 29.700 0.156 0.000 1.395 255 E HN 0.527 nan 8.360 nan 0.000 0.490 256 V N 1.446 121.368 119.914 0.012 0.000 2.604 256 V HA 0.365 4.485 4.120 -0.000 0.000 0.305 256 V C -0.589 175.479 176.094 -0.044 0.000 1.043 256 V CA -0.881 61.455 62.300 0.060 0.000 0.888 256 V CB 1.115 32.943 31.823 0.008 0.000 0.995 256 V HN 0.186 nan 8.190 nan 0.000 0.429 257 Y N 1.143 121.420 120.300 -0.038 0.000 2.509 257 Y HA 0.490 5.040 4.550 -0.000 0.000 0.341 257 Y C 0.343 176.178 175.900 -0.108 0.000 1.038 257 Y CA -0.920 57.134 58.100 -0.076 0.000 1.089 257 Y CB 1.626 40.006 38.460 -0.133 0.000 1.241 257 Y HN 0.672 nan 8.280 nan 0.000 0.468 258 E N 0.990 121.172 120.200 -0.031 0.000 2.229 258 E HA 0.548 4.898 4.350 -0.000 0.000 0.283 258 E C -0.410 176.073 176.600 -0.195 0.000 1.030 258 E CA -0.263 56.040 56.400 -0.161 0.000 0.836 258 E CB 0.633 30.114 29.700 -0.366 0.000 1.068 258 E HN 0.860 nan 8.360 nan 0.000 0.401 259 G N 1.853 110.554 108.800 -0.164 0.000 2.730 259 G HA2 0.565 4.524 3.960 -0.000 0.000 0.289 259 G HA3 0.565 4.524 3.960 -0.000 0.000 0.289 259 G C -1.375 173.458 174.900 -0.112 0.000 1.341 259 G CA -0.542 44.470 45.100 -0.147 0.000 0.932 259 G HN 0.441 nan 8.290 nan 0.000 0.481 260 V N 0.178 120.061 119.914 -0.053 0.000 2.638 260 V HA 0.399 4.519 4.120 -0.000 0.000 0.306 260 V C -1.243 174.935 176.094 0.140 0.000 1.052 260 V CA -0.821 61.494 62.300 0.025 0.000 0.885 260 V CB 2.127 33.950 31.823 -0.000 0.000 0.999 260 V HN 0.725 nan 8.190 nan 0.000 0.424 261 W N 4.859 126.162 121.300 0.005 0.000 2.433 261 W HA 0.422 5.082 4.660 -0.000 0.000 0.331 261 W C 0.853 177.392 176.519 0.033 0.000 1.110 261 W CA -1.287 56.089 57.345 0.052 0.000 1.450 261 W CB 0.793 30.332 29.460 0.132 0.000 1.348 261 W HN 0.667 nan 8.180 nan 0.000 0.415 262 K N 3.026 123.625 120.400 0.330 0.000 2.097 262 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 262 K C 1.955 178.523 176.600 -0.054 0.000 1.049 262 K CA 1.484 57.832 56.287 0.102 0.000 0.933 262 K CB 0.088 32.631 32.500 0.071 0.000 0.717 262 K HN 0.243 nan 8.250 nan 0.000 0.442 263 K N -0.329 119.970 120.400 -0.168 0.000 2.160 263 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 263 K C 0.781 176.854 176.600 -0.878 0.000 1.047 263 K CA 1.499 57.445 56.287 -0.570 0.000 0.930 263 K CB 0.053 32.077 32.500 -0.795 0.000 0.720 263 K HN 0.201 nan 8.250 nan 0.000 0.450 264 Y N -0.839 119.287 120.300 -0.290 0.000 2.481 264 Y HA 0.286 4.836 4.550 -0.000 0.000 0.247 264 Y C 0.466 176.290 175.900 -0.126 0.000 1.151 264 Y CA -0.331 57.613 58.100 -0.259 0.000 1.238 264 Y CB 0.694 38.898 38.460 -0.428 0.000 1.179 264 Y HN -0.151 nan 8.280 nan 0.000 0.524 265 S N 1.047 116.748 115.700 0.002 0.000 3.581 265 S HA -0.208 4.262 4.470 -0.000 0.000 0.354 265 S C -0.346 174.285 174.600 0.051 0.000 1.059 265 S CA 0.397 58.610 58.200 0.022 0.000 1.060 265 S CB -1.432 61.767 63.200 -0.001 0.000 0.908 265 S HN 0.356 nan 8.310 nan 0.000 0.475 266 L N 2.231 123.521 121.223 0.112 0.000 2.280 266 L HA 0.488 4.828 4.340 -0.000 0.000 0.287 266 L C 0.374 177.311 176.870 0.112 0.000 1.023 266 L CA 0.154 55.067 54.840 0.122 0.000 0.819 266 L CB 1.239 43.403 42.059 0.175 0.000 1.212 266 L HN 0.114 nan 8.230 nan 0.000 0.420 267 T N 4.845 119.402 114.554 0.005 0.000 2.902 267 T HA 0.450 4.799 4.350 -0.000 0.000 0.301 267 T C -0.085 174.618 174.700 0.005 0.000 1.012 267 T CA 0.217 62.246 62.100 -0.118 0.000 1.151 267 T CB 0.402 69.053 68.868 -0.361 0.000 0.946 267 T HN 0.577 nan 8.240 nan 0.000 0.542 268 V N -0.083 119.832 119.914 0.002 0.000 3.102 268 V HA 0.986 5.106 4.120 -0.000 0.000 0.312 268 V C -0.441 175.726 176.094 0.122 0.000 1.135 268 V CA -1.647 60.722 62.300 0.114 0.000 1.022 268 V CB 1.787 33.665 31.823 0.091 0.000 1.056 268 V HN 0.975 nan 8.190 nan 0.000 0.436 269 A N 1.734 124.651 122.820 0.162 0.000 2.305 269 A HA 0.865 5.185 4.320 -0.000 0.000 0.322 269 A C -0.598 176.999 177.584 0.022 0.000 1.187 269 A CA -0.639 51.463 52.037 0.109 0.000 0.825 269 A CB 1.314 20.356 19.000 0.071 0.000 1.164 269 A HN 1.497 nan 8.150 nan 0.000 0.498 270 V N 3.153 123.070 119.914 0.003 0.000 2.447 270 V HA 0.317 4.436 4.120 -0.000 0.000 0.292 270 V C 0.003 176.132 176.094 0.059 0.000 1.021 270 V CA -0.692 61.574 62.300 -0.058 0.000 0.850 270 V CB 1.376 33.025 31.823 -0.291 0.000 1.005 270 V HN 0.935 nan 8.190 nan 0.000 0.426 271 K N 2.658 123.133 120.400 0.125 0.000 2.258 271 K HA 0.618 4.938 4.320 -0.000 0.000 0.284 271 K C -0.127 176.745 176.600 0.454 0.000 1.051 271 K CA 0.018 56.453 56.287 0.247 0.000 0.923 271 K CB 1.427 34.029 32.500 0.172 0.000 1.046 271 K HN 0.802 nan 8.250 nan 0.000 0.474 272 T N 2.572 117.403 114.554 0.462 0.000 2.676 272 T HA 0.512 4.862 4.350 -0.000 0.000 0.269 272 T C -1.382 173.477 174.700 0.265 0.000 0.952 272 T CA -0.760 61.598 62.100 0.430 0.000 1.040 272 T CB 0.798 69.894 68.868 0.381 0.000 1.352 272 T HN 0.415 nan 8.240 nan 0.000 0.554 280 V N 0.994 120.968 119.914 0.100 0.000 2.515 280 V HA -0.186 3.934 4.120 -0.000 0.000 0.250 280 V C 1.998 178.192 176.094 0.167 0.000 1.058 280 V CA 2.018 64.410 62.300 0.153 0.000 1.064 280 V CB -0.204 31.708 31.823 0.149 0.000 0.675 280 V HN 0.245 nan 8.190 nan 0.000 0.461 281 E N -0.084 120.181 120.200 0.108 0.000 2.051 281 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 281 E C 2.262 178.911 176.600 0.081 0.000 0.991 281 E CA 1.362 57.808 56.400 0.077 0.000 0.799 281 E CB -0.141 29.586 29.700 0.046 0.000 0.748 281 E HN 0.641 nan 8.360 nan 0.000 0.449 282 E N 0.178 120.432 120.200 0.090 0.000 2.058 282 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 282 E C 1.884 178.545 176.600 0.102 0.000 0.997 282 E CA 0.851 57.295 56.400 0.074 0.000 0.801 282 E CB -0.173 29.570 29.700 0.072 0.000 0.746 282 E HN 0.164 nan 8.360 nan 0.000 0.450 283 F N 1.156 121.119 119.950 0.021 0.000 2.095 283 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 283 F C 2.023 177.809 175.800 -0.024 0.000 1.104 283 F CA 1.326 59.341 58.000 0.026 0.000 1.232 283 F CB -0.048 39.003 39.000 0.085 0.000 0.987 283 F HN -0.058 nan 8.300 nan 0.000 0.475 284 L N -0.128 121.206 121.223 0.185 0.000 2.217 284 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 284 L C 2.466 179.302 176.870 -0.056 0.000 1.107 284 L CA 1.142 55.996 54.840 0.023 0.000 0.783 284 L CB -0.560 41.493 42.059 -0.010 0.000 0.919 284 L HN 0.097 nan 8.230 nan 0.000 0.442 285 K N 0.469 120.849 120.400 -0.034 0.000 2.057 285 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 285 K C 2.034 178.578 176.600 -0.093 0.000 1.050 285 K CA 1.548 57.804 56.287 -0.053 0.000 0.935 285 K CB 0.050 32.532 32.500 -0.031 0.000 0.715 285 K HN 0.253 nan 8.250 nan 0.000 0.439 286 E N 0.102 120.224 120.200 -0.130 0.000 2.085 286 E HA -0.230 4.119 4.350 -0.000 0.000 0.194 286 E C 1.747 178.204 176.600 -0.239 0.000 0.994 286 E CA 1.249 57.538 56.400 -0.184 0.000 0.801 286 E CB -0.157 29.395 29.700 -0.248 0.000 0.743 286 E HN 0.403 nan 8.360 nan 0.000 0.453 287 A N 1.272 123.914 122.820 -0.296 0.000 1.883 287 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 287 A C 2.458 179.882 177.584 -0.267 0.000 1.186 287 A CA 2.088 53.943 52.037 -0.303 0.000 0.624 287 A CB -1.003 17.837 19.000 -0.267 0.000 0.822 287 A HN 0.452 nan 8.150 nan 0.000 0.444 288 A N -0.676 122.032 122.820 -0.187 0.000 1.883 288 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 288 A C 2.264 179.766 177.584 -0.136 0.000 1.186 288 A CA 1.877 53.826 52.037 -0.147 0.000 0.624 288 A CB -1.063 17.887 19.000 -0.084 0.000 0.822 288 A HN 0.409 nan 8.150 nan 0.000 0.444 289 V N -0.223 119.628 119.914 -0.105 0.000 2.287 289 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 289 V C 2.652 178.668 176.094 -0.130 0.000 1.053 289 V CA 2.429 64.695 62.300 -0.056 0.000 1.027 289 V CB -0.640 31.200 31.823 0.029 0.000 0.646 289 V HN 0.602 nan 8.190 nan 0.000 0.447 290 M N -0.858 118.618 119.600 -0.208 0.000 2.202 290 M HA -0.240 4.240 4.480 -0.000 0.000 0.262 290 M C 2.161 178.234 176.300 -0.379 0.000 1.063 290 M CA 1.776 56.909 55.300 -0.279 0.000 1.097 290 M CB -0.400 32.015 32.600 -0.308 0.000 1.382 290 M HN 0.249 nan 8.290 nan 0.000 0.413 291 K N -0.191 119.924 120.400 -0.475 0.000 2.211 291 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 291 K C 1.585 178.113 176.600 -0.119 0.000 1.047 291 K CA 0.895 56.853 56.287 -0.549 0.000 0.935 291 K CB -0.026 32.168 32.500 -0.510 0.000 0.728 291 K HN 0.303 nan 8.250 nan 0.000 0.452 292 E N 0.510 120.665 120.200 -0.074 0.000 2.400 292 E HA 0.043 4.393 4.350 -0.000 0.000 0.195 292 E C 0.756 177.391 176.600 0.058 0.000 1.012 292 E CA 0.316 56.731 56.400 0.025 0.000 0.875 292 E CB 0.197 29.911 29.700 0.024 0.000 0.859 292 E HN 0.436 nan 8.360 nan 0.000 0.498 293 I N -1.610 118.962 120.570 0.002 0.000 2.404 293 I HA 0.520 4.690 4.170 -0.000 0.000 0.293 293 I C -0.407 175.704 176.117 -0.010 0.000 0.992 293 I CA -0.855 60.483 61.300 0.064 0.000 1.149 293 I CB 1.790 39.753 38.000 -0.062 0.000 1.315 293 I HN -0.321 nan 8.210 nan 0.000 0.446 294 K N 5.573 125.944 120.400 -0.048 0.000 2.588 294 K HA 0.411 4.730 4.320 -0.000 0.000 0.250 294 K C -1.940 174.423 176.600 -0.395 0.000 0.972 294 K CA -0.537 55.675 56.287 -0.125 0.000 0.821 294 K CB 1.595 34.105 32.500 0.015 0.000 1.249 294 K HN 0.927 nan 8.250 nan 0.000 0.442 295 H N 4.232 123.016 119.070 -0.478 0.000 3.094 295 H HA 0.190 4.746 4.556 -0.000 0.000 0.346 295 H C -2.413 172.738 175.328 -0.295 0.000 1.238 295 H CA -1.129 54.597 56.048 -0.537 0.000 1.209 295 H CB 2.342 31.561 29.762 -0.905 0.000 1.911 295 H HN 0.325 nan 8.280 nan 0.000 0.540 296 P HA -0.079 nan 4.420 nan 0.000 0.218 296 P C -0.009 177.260 177.300 -0.052 0.000 1.146 296 P CA 1.412 64.363 63.100 -0.248 0.000 0.813 296 P CB 0.273 31.782 31.700 -0.318 0.000 0.778 297 N N -1.457 117.352 118.700 0.182 0.000 2.282 297 N HA 0.229 4.969 4.740 -0.000 0.000 0.240 297 N C -0.336 175.150 175.510 -0.040 0.000 1.182 297 N CA -0.115 52.970 53.050 0.058 0.000 0.874 297 N CB 0.264 38.774 38.487 0.038 0.000 1.126 297 N HN 0.072 nan 8.380 nan 0.000 0.516 298 L N 0.574 121.766 121.223 -0.051 0.000 2.346 298 L HA 0.453 4.793 4.340 -0.000 0.000 0.276 298 L C -0.049 176.764 176.870 -0.096 0.000 1.006 298 L CA -1.191 53.576 54.840 -0.122 0.000 0.817 298 L CB 2.182 44.129 42.059 -0.187 0.000 1.272 298 L HN -0.099 nan 8.230 nan 0.000 0.421 299 V N 3.728 123.586 119.914 -0.092 0.000 2.557 299 V HA -0.077 4.043 4.120 -0.000 0.000 0.301 299 V C 0.280 176.335 176.094 -0.065 0.000 1.026 299 V CA 0.303 62.564 62.300 -0.065 0.000 1.137 299 V CB 1.092 32.887 31.823 -0.047 0.000 0.917 299 V HN 0.871 nan 8.190 nan 0.000 0.484 300 Q N 5.621 125.401 119.800 -0.034 0.000 2.322 300 Q HA 0.286 4.626 4.340 -0.000 0.000 0.256 300 Q C -0.504 175.499 176.000 0.004 0.000 0.960 300 Q CA -0.936 54.860 55.803 -0.012 0.000 0.934 300 Q CB 1.274 30.023 28.738 0.017 0.000 1.200 300 Q HN 0.799 nan 8.270 nan 0.000 0.435 301 L N 5.006 126.203 121.223 -0.042 0.000 2.578 301 L HA -0.089 4.251 4.340 -0.000 0.000 0.279 301 L C 0.022 176.972 176.870 0.134 0.000 1.227 301 L CA 1.086 55.882 54.840 -0.074 0.000 0.900 301 L CB 0.429 42.270 42.059 -0.364 0.000 1.144 301 L HN 0.884 nan 8.230 nan 0.000 0.496 302 L N 4.233 125.545 121.223 0.148 0.000 2.537 302 L HA 0.490 4.830 4.340 -0.000 0.000 0.224 302 L C 0.948 178.002 176.870 0.307 0.000 1.065 302 L CA 0.364 55.367 54.840 0.271 0.000 0.860 302 L CB -0.033 42.152 42.059 0.210 0.000 1.086 302 L HN 0.826 nan 8.230 nan 0.000 0.482 303 G N -0.228 108.680 108.800 0.179 0.000 2.356 303 G HA2 0.461 4.421 3.960 -0.000 0.000 0.294 303 G HA3 0.461 4.421 3.960 -0.000 0.000 0.294 303 G C -1.860 173.075 174.900 0.058 0.000 1.423 303 G CA 0.040 45.246 45.100 0.178 0.000 0.806 303 G HN -0.131 nan 8.290 nan 0.000 0.527 304 V N -3.706 116.254 119.914 0.078 0.000 3.141 304 V HA 0.852 4.972 4.120 -0.000 0.000 0.312 304 V C -0.588 175.548 176.094 0.071 0.000 1.157 304 V CA -1.121 61.215 62.300 0.060 0.000 1.041 304 V CB 1.681 33.507 31.823 0.005 0.000 1.071 304 V HN 1.246 nan 8.190 nan 0.000 0.441 305 C N 1.992 121.355 119.300 0.104 0.000 2.814 305 C HA 0.672 5.132 4.460 -0.000 0.000 0.269 305 C C 0.857 175.892 174.990 0.074 0.000 1.090 305 C CA 0.339 59.392 59.018 0.057 0.000 1.492 305 C CB -0.357 27.388 27.740 0.008 0.000 1.825 305 C HN 1.099 nan 8.230 nan 0.000 0.442 306 T N -1.921 112.625 114.554 -0.014 0.000 3.442 306 T HA 0.195 4.545 4.350 -0.000 0.000 0.295 306 T C 1.094 175.709 174.700 -0.141 0.000 1.007 306 T CA -0.314 61.629 62.100 -0.260 0.000 0.962 306 T CB -0.086 68.498 68.868 -0.473 0.000 1.187 306 T HN 0.473 nan 8.240 nan 0.000 0.490 307 R N 1.470 122.007 120.500 0.062 0.000 2.223 307 R HA 0.228 4.568 4.340 -0.000 0.000 0.198 307 R C 0.636 177.043 176.300 0.178 0.000 0.984 307 R CA 0.648 56.796 56.100 0.079 0.000 1.018 307 R CB 0.110 30.434 30.300 0.041 0.000 0.945 307 R HN 0.755 nan 8.270 nan 0.000 0.479 308 E N -0.082 120.287 120.200 0.282 0.000 2.409 308 E HA 0.338 4.688 4.350 -0.000 0.000 0.280 308 E C -3.179 173.373 176.600 -0.079 0.000 1.079 308 E CA -2.298 54.187 56.400 0.142 0.000 0.840 308 E CB 1.511 31.218 29.700 0.010 0.000 1.309 308 E HN -0.265 nan 8.360 nan 0.000 0.447 309 P HA 0.373 nan 4.420 nan 0.000 0.276 309 P C -2.348 174.711 177.300 -0.403 0.000 1.252 309 P CA -1.157 61.548 63.100 -0.658 0.000 0.802 309 P CB -0.515 30.812 31.700 -0.622 0.000 1.035 310 P HA 0.204 nan 4.420 nan 0.000 0.275 310 P C -0.760 176.198 177.300 -0.571 0.000 1.227 310 P CA -0.021 62.764 63.100 -0.524 0.000 0.781 310 P CB 0.166 31.670 31.700 -0.326 0.000 0.906 311 F N 2.166 121.866 119.950 -0.417 0.000 2.456 311 F HA 0.222 4.749 4.527 -0.000 0.000 0.358 311 F C 0.552 176.325 175.800 -0.045 0.000 1.095 311 F CA 0.099 57.909 58.000 -0.316 0.000 1.216 311 F CB -0.234 38.516 39.000 -0.416 0.000 1.125 311 F HN 0.208 nan 8.300 nan 0.000 0.549 312 Y N 3.100 123.595 120.300 0.326 0.000 2.446 312 Y HA 0.578 5.128 4.550 -0.000 0.000 0.345 312 Y C -0.044 176.026 175.900 0.284 0.000 0.984 312 Y CA -1.997 56.277 58.100 0.290 0.000 1.058 312 Y CB 1.504 40.022 38.460 0.096 0.000 1.220 312 Y HN 0.320 nan 8.280 nan 0.000 0.455 313 I N 4.824 125.623 120.570 0.382 0.000 2.389 313 I HA 0.391 4.561 4.170 -0.000 0.000 0.288 313 I C -0.980 175.160 176.117 0.038 0.000 0.999 313 I CA -0.591 60.754 61.300 0.076 0.000 1.129 313 I CB 1.262 39.170 38.000 -0.153 0.000 1.288 313 I HN 0.353 nan 8.210 nan 0.000 0.444 314 I N 5.894 126.461 120.570 -0.004 0.000 2.378 314 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 314 I C 0.443 176.550 176.117 -0.016 0.000 0.992 314 I CA -0.017 61.264 61.300 -0.031 0.000 1.154 314 I CB 1.936 39.880 38.000 -0.093 0.000 1.315 314 I HN 0.588 nan 8.210 nan 0.000 0.448 315 T N 1.399 115.957 114.554 0.008 0.000 2.926 315 T HA 0.566 4.916 4.350 -0.000 0.000 0.289 315 T C -0.268 174.480 174.700 0.079 0.000 1.054 315 T CA -1.014 61.105 62.100 0.032 0.000 1.015 315 T CB 1.353 70.226 68.868 0.009 0.000 1.167 315 T HN 0.635 nan 8.240 nan 0.000 0.526 316 E N 0.419 120.671 120.200 0.086 0.000 2.459 316 E HA 0.125 4.475 4.350 -0.000 0.000 0.264 316 E C -1.252 175.420 176.600 0.120 0.000 1.055 316 E CA -0.617 55.850 56.400 0.111 0.000 0.957 316 E CB 0.238 29.981 29.700 0.072 0.000 0.952 316 E HN 0.546 nan 8.360 nan 0.000 0.448 317 F N 2.774 122.719 119.950 -0.008 0.000 2.427 317 F HA 0.296 4.823 4.527 -0.000 0.000 0.346 317 F C -0.457 175.319 175.800 -0.039 0.000 1.120 317 F CA -1.164 56.812 58.000 -0.039 0.000 1.033 317 F CB 1.260 40.236 39.000 -0.040 0.000 1.126 317 F HN 0.353 nan 8.300 nan 0.000 0.462 318 M N 6.252 125.571 119.600 -0.468 0.000 2.063 318 M HA 0.138 4.618 4.480 -0.000 0.000 0.348 318 M C 1.257 177.337 176.300 -0.368 0.000 1.180 318 M CA -0.075 55.055 55.300 -0.283 0.000 1.059 318 M CB 0.737 33.208 32.600 -0.215 0.000 1.544 318 M HN 0.702 nan 8.290 nan 0.000 0.447 319 T N 2.037 116.514 114.554 -0.129 0.000 2.680 319 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 319 T C 1.026 175.553 174.700 -0.288 0.000 1.033 319 T CA 2.142 64.143 62.100 -0.164 0.000 1.152 319 T CB -0.275 68.351 68.868 -0.403 0.000 0.859 319 T HN 0.560 nan 8.240 nan 0.000 0.452 320 Y N 1.161 121.452 120.300 -0.014 0.000 2.468 320 Y HA 0.421 4.971 4.550 -0.000 0.000 0.268 320 Y C 1.736 177.667 175.900 0.053 0.000 1.177 320 Y CA -0.161 57.976 58.100 0.062 0.000 1.265 320 Y CB -0.379 38.120 38.460 0.065 0.000 1.103 320 Y HN 0.443 nan 8.280 nan 0.000 0.522 321 G N 1.411 110.223 108.800 0.021 0.000 2.645 321 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.246 321 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.246 321 G C -0.201 174.779 174.900 0.133 0.000 1.322 321 G CA -0.313 44.810 45.100 0.039 0.000 0.898 321 G HN 0.668 nan 8.290 nan 0.000 0.573 322 N N -0.292 118.569 118.700 0.268 0.000 2.479 322 N HA 0.344 5.084 4.740 -0.000 0.000 0.257 322 N C 1.378 177.025 175.510 0.229 0.000 1.232 322 N CA 0.176 53.397 53.050 0.284 0.000 0.920 322 N CB 0.989 39.689 38.487 0.355 0.000 1.105 322 N HN 1.002 nan 8.380 nan 0.000 0.444 323 L N 2.179 123.511 121.223 0.182 0.000 2.083 323 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 323 L C 1.714 178.719 176.870 0.224 0.000 1.083 323 L CA 1.347 56.290 54.840 0.172 0.000 0.752 323 L CB -0.968 41.147 42.059 0.093 0.000 0.899 323 L HN 0.846 nan 8.230 nan 0.000 0.433 324 L N -0.373 120.965 121.223 0.192 0.000 1.994 324 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 324 L C 2.089 179.064 176.870 0.175 0.000 1.071 324 L CA 2.060 57.007 54.840 0.179 0.000 0.745 324 L CB -1.071 41.084 42.059 0.161 0.000 0.892 324 L HN 0.312 nan 8.230 nan 0.000 0.431 325 D N -1.739 118.764 120.400 0.171 0.000 2.144 325 D HA -0.239 4.401 4.640 -0.000 0.000 0.200 325 D C 2.031 178.440 176.300 0.182 0.000 0.978 325 D CA 1.465 55.557 54.000 0.152 0.000 0.833 325 D CB -0.317 40.566 40.800 0.137 0.000 0.961 325 D HN 0.485 nan 8.370 nan 0.000 0.470 326 Y N 1.480 121.848 120.300 0.112 0.000 2.128 326 Y HA -0.178 4.372 4.550 -0.000 0.000 0.284 326 Y C 2.219 178.181 175.900 0.103 0.000 1.154 326 Y CA 1.353 59.518 58.100 0.109 0.000 1.149 326 Y CB -0.395 38.132 38.460 0.110 0.000 0.976 326 Y HN -0.099 nan 8.280 nan 0.000 0.505 327 L N -0.330 121.025 121.223 0.220 0.000 2.046 327 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 327 L C 2.570 179.515 176.870 0.125 0.000 1.077 327 L CA 1.626 56.572 54.840 0.176 0.000 0.747 327 L CB -0.485 41.685 42.059 0.186 0.000 0.896 327 L HN 0.113 nan 8.230 nan 0.000 0.432 328 R N -0.099 120.461 120.500 0.099 0.000 2.120 328 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 328 R C 1.758 178.055 176.300 -0.006 0.000 1.123 328 R CA 1.216 57.351 56.100 0.059 0.000 0.975 328 R CB -0.078 30.264 30.300 0.070 0.000 0.866 328 R HN 0.459 nan 8.270 nan 0.000 0.446 329 E N -0.316 119.864 120.200 -0.034 0.000 2.476 329 E HA 0.013 4.363 4.350 -0.000 0.000 0.199 329 E C 0.491 177.003 176.600 -0.148 0.000 1.021 329 E CA -0.120 56.241 56.400 -0.066 0.000 0.907 329 E CB 0.381 30.069 29.700 -0.019 0.000 0.974 329 E HN 0.361 nan 8.360 nan 0.000 0.489 330 C N 0.915 120.073 119.300 -0.236 0.000 2.580 330 C HA 0.315 4.775 4.460 -0.000 0.000 0.371 330 C C 0.672 175.543 174.990 -0.198 0.000 1.308 330 C CA -1.363 57.466 59.018 -0.315 0.000 2.428 330 C CB 0.147 27.614 27.740 -0.454 0.000 2.529 330 C HN 0.140 nan 8.230 nan 0.000 0.657 331 N N 0.917 119.522 118.700 -0.160 0.000 2.415 331 N HA 0.164 4.904 4.740 -0.000 0.000 0.250 331 N C 1.083 176.527 175.510 -0.110 0.000 1.127 331 N CA 0.025 53.008 53.050 -0.113 0.000 0.945 331 N CB -0.016 38.434 38.487 -0.061 0.000 1.196 331 N HN 0.691 nan 8.380 nan 0.000 0.499 332 R N 1.661 122.054 120.500 -0.177 0.000 2.237 332 R HA -0.044 4.296 4.340 -0.000 0.000 0.219 332 R C 1.083 177.340 176.300 -0.072 0.000 1.080 332 R CA 0.753 56.736 56.100 -0.194 0.000 0.995 332 R CB 0.191 30.213 30.300 -0.465 0.000 0.875 332 R HN 0.614 nan 8.270 nan 0.000 0.462 333 Q N 0.472 120.235 119.800 -0.061 0.000 2.172 333 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 333 Q C 1.777 177.780 176.000 0.005 0.000 0.964 333 Q CA 1.145 56.934 55.803 -0.023 0.000 0.855 333 Q CB 0.096 28.819 28.738 -0.024 0.000 0.918 333 Q HN 0.482 nan 8.270 nan 0.000 0.444 334 E N 0.255 120.462 120.200 0.011 0.000 2.042 334 E HA -0.048 4.302 4.350 -0.000 0.000 0.189 334 E C 0.208 176.824 176.600 0.028 0.000 0.974 334 E CA 0.483 56.913 56.400 0.050 0.000 0.806 334 E CB 0.548 30.294 29.700 0.077 0.000 0.769 334 E HN 0.008 nan 8.360 nan 0.000 0.451 335 V N 4.671 124.596 119.914 0.018 0.000 2.008 335 V HA 0.018 4.138 4.120 -0.000 0.000 0.262 335 V C -0.063 176.091 176.094 0.099 0.000 1.580 335 V CA -0.375 61.928 62.300 0.005 0.000 1.515 335 V CB -1.101 30.771 31.823 0.081 0.000 1.474 335 V HN 0.275 nan 8.190 nan 0.000 0.504 336 N N 2.455 121.181 118.700 0.042 0.000 2.431 336 N HA 0.411 5.151 4.740 -0.000 0.000 0.289 336 N C 1.429 176.970 175.510 0.053 0.000 1.277 336 N CA -0.064 53.031 53.050 0.075 0.000 0.972 336 N CB 0.585 39.096 38.487 0.041 0.000 1.143 336 N HN 0.138 nan 8.380 nan 0.000 0.578 337 A N -0.320 122.531 122.820 0.051 0.000 1.948 337 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 337 A C 2.137 179.742 177.584 0.036 0.000 1.177 337 A CA 1.933 53.987 52.037 0.029 0.000 0.636 337 A CB -1.226 17.792 19.000 0.030 0.000 0.815 337 A HN 0.435 nan 8.150 nan 0.000 0.449 338 V N -0.480 119.460 119.914 0.043 0.000 2.407 338 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 338 V C 2.550 178.697 176.094 0.087 0.000 1.055 338 V CA 1.998 64.341 62.300 0.072 0.000 1.049 338 V CB -0.640 31.218 31.823 0.059 0.000 0.662 338 V HN 0.400 nan 8.190 nan 0.000 0.455 339 V N -0.267 119.665 119.914 0.029 0.000 2.379 339 V HA -0.201 3.918 4.120 -0.000 0.000 0.245 339 V C 2.268 178.375 176.094 0.020 0.000 1.044 339 V CA 1.664 63.965 62.300 0.003 0.000 1.036 339 V CB -0.507 31.175 31.823 -0.234 0.000 0.664 339 V HN 0.439 nan 8.190 nan 0.000 0.453 340 L N -0.718 120.487 121.223 -0.030 0.000 2.042 340 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 340 L C 2.491 179.325 176.870 -0.060 0.000 1.076 340 L CA 1.348 56.136 54.840 -0.086 0.000 0.749 340 L CB -0.688 41.272 42.059 -0.166 0.000 0.893 340 L HN 0.322 nan 8.230 nan 0.000 0.432 341 L N -0.953 120.278 121.223 0.014 0.000 2.046 341 L HA -0.273 4.067 4.340 -0.000 0.000 0.208 341 L C 2.538 179.432 176.870 0.041 0.000 1.077 341 L CA 1.681 56.546 54.840 0.042 0.000 0.747 341 L CB -0.668 41.489 42.059 0.163 0.000 0.896 341 L HN 0.182 nan 8.230 nan 0.000 0.432 342 Y N -0.411 119.865 120.300 -0.040 0.000 2.181 342 Y HA -0.259 4.291 4.550 -0.000 0.000 0.288 342 Y C 2.322 178.173 175.900 -0.082 0.000 1.146 342 Y CA 1.924 59.993 58.100 -0.051 0.000 1.164 342 Y CB -0.374 38.078 38.460 -0.013 0.000 0.982 342 Y HN 0.212 nan 8.280 nan 0.000 0.515 343 M N -0.454 119.054 119.600 -0.153 0.000 2.067 343 M HA -0.198 4.282 4.480 -0.000 0.000 0.260 343 M C 2.505 178.661 176.300 -0.240 0.000 1.069 343 M CA 1.865 57.013 55.300 -0.253 0.000 1.117 343 M CB -0.704 31.803 32.600 -0.154 0.000 1.334 343 M HN 0.340 nan 8.290 nan 0.000 0.407 344 A N 0.063 122.718 122.820 -0.276 0.000 1.908 344 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 344 A C 2.195 179.514 177.584 -0.442 0.000 1.181 344 A CA 2.372 54.170 52.037 -0.397 0.000 0.627 344 A CB -1.266 17.293 19.000 -0.735 0.000 0.818 344 A HN 0.498 nan 8.150 nan 0.000 0.445 345 T N 0.067 114.354 114.554 -0.444 0.000 2.684 345 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 345 T C 2.063 176.765 174.700 0.004 0.000 1.036 345 T CA 1.827 63.835 62.100 -0.152 0.000 1.148 345 T CB -0.299 68.567 68.868 -0.004 0.000 0.863 345 T HN 0.654 nan 8.240 nan 0.000 0.436 346 Q N 0.170 119.890 119.800 -0.134 0.000 2.050 346 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 346 Q C 2.393 178.333 176.000 -0.100 0.000 0.980 346 Q CA 1.263 56.984 55.803 -0.136 0.000 0.840 346 Q CB -0.366 28.191 28.738 -0.302 0.000 0.898 346 Q HN 0.519 nan 8.270 nan 0.000 0.424 347 I N 0.775 121.297 120.570 -0.080 0.000 2.226 347 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 347 I C 2.614 178.681 176.117 -0.084 0.000 1.100 347 I CA 1.312 62.593 61.300 -0.031 0.000 1.374 347 I CB -0.461 37.611 38.000 0.120 0.000 1.057 347 I HN 0.237 nan 8.210 nan 0.000 0.413 348 S N -0.499 115.185 115.700 -0.027 0.000 2.400 348 S HA -0.220 4.250 4.470 -0.000 0.000 0.232 348 S C 2.128 176.620 174.600 -0.180 0.000 1.025 348 S CA 1.620 59.728 58.200 -0.153 0.000 0.993 348 S CB -0.588 62.671 63.200 0.098 0.000 0.808 348 S HN 0.418 nan 8.310 nan 0.000 0.478 349 S N 1.744 117.334 115.700 -0.184 0.000 2.368 349 S HA 0.066 4.536 4.470 -0.000 0.000 0.224 349 S C 2.149 176.476 174.600 -0.456 0.000 1.029 349 S CA 1.142 59.113 58.200 -0.383 0.000 0.988 349 S CB -0.910 62.170 63.200 -0.201 0.000 0.838 349 S HN 0.803 nan 8.310 nan 0.000 0.462 350 A N 1.625 124.144 122.820 -0.502 0.000 1.898 350 A HA -0.002 4.317 4.320 -0.000 0.000 0.216 350 A C 2.201 179.489 177.584 -0.493 0.000 1.181 350 A CA 1.561 53.177 52.037 -0.701 0.000 0.620 350 A CB -0.532 18.207 19.000 -0.436 0.000 0.819 350 A HN 0.533 nan 8.150 nan 0.000 0.442 351 M N -0.575 118.701 119.600 -0.540 0.000 2.254 351 M HA -0.069 4.411 4.480 -0.000 0.000 0.265 351 M C 1.946 177.909 176.300 -0.561 0.000 1.066 351 M CA 1.553 56.380 55.300 -0.788 0.000 1.123 351 M CB -1.315 30.249 32.600 -1.726 0.000 1.388 351 M HN 0.719 nan 8.290 nan 0.000 0.425 352 E N -0.316 119.687 120.200 -0.327 0.000 2.051 352 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 352 E C 2.105 178.671 176.600 -0.057 0.000 0.991 352 E CA 1.321 57.676 56.400 -0.074 0.000 0.799 352 E CB -0.296 29.363 29.700 -0.067 0.000 0.748 352 E HN 0.472 nan 8.360 nan 0.000 0.449 353 Y N 1.262 121.413 120.300 -0.247 0.000 2.128 353 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 353 Y C 1.963 177.779 175.900 -0.139 0.000 1.154 353 Y CA 1.888 59.880 58.100 -0.181 0.000 1.149 353 Y CB -0.265 38.030 38.460 -0.276 0.000 0.976 353 Y HN 0.048 nan 8.280 nan 0.000 0.505 354 L N 0.203 121.388 121.223 -0.064 0.000 2.083 354 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 354 L C 2.578 179.440 176.870 -0.013 0.000 1.083 354 L CA 1.870 56.674 54.840 -0.062 0.000 0.752 354 L CB -0.628 41.433 42.059 0.003 0.000 0.899 354 L HN 0.377 nan 8.230 nan 0.000 0.433 355 E N 0.764 120.963 120.200 -0.002 0.000 2.031 355 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 355 E C 2.151 178.753 176.600 0.003 0.000 0.994 355 E CA 1.345 57.787 56.400 0.069 0.000 0.800 355 E CB 0.107 29.899 29.700 0.154 0.000 0.752 355 E HN 0.328 nan 8.360 nan 0.000 0.447 356 K N 0.332 120.695 120.400 -0.060 0.000 2.089 356 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 356 K C 1.903 178.430 176.600 -0.122 0.000 1.048 356 K CA 1.881 58.110 56.287 -0.097 0.000 0.926 356 K CB -0.030 32.382 32.500 -0.146 0.000 0.714 356 K HN 0.054 nan 8.250 nan 0.000 0.448 357 K N 0.521 120.806 120.400 -0.191 0.000 2.487 357 K HA 0.007 4.327 4.320 -0.000 0.000 0.192 357 K C 0.026 176.625 176.600 -0.001 0.000 1.027 357 K CA 0.024 56.234 56.287 -0.128 0.000 1.054 357 K CB -0.144 32.229 32.500 -0.212 0.000 0.824 357 K HN 0.262 nan 8.250 nan 0.000 0.510 358 N N 0.926 119.639 118.700 0.023 0.000 2.727 358 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 358 N C -1.280 174.286 175.510 0.092 0.000 1.048 358 N CA 0.106 53.188 53.050 0.054 0.000 0.714 358 N CB -0.921 37.581 38.487 0.024 0.000 0.959 358 N HN 0.137 nan 8.380 nan 0.000 0.544 359 F N 1.738 121.674 119.950 -0.023 0.000 2.415 359 F HA 0.472 4.999 4.527 -0.000 0.000 0.348 359 F C 0.158 175.976 175.800 0.031 0.000 1.119 359 F CA -0.910 57.083 58.000 -0.013 0.000 1.069 359 F CB 0.576 39.556 39.000 -0.032 0.000 1.124 359 F HN -0.027 nan 8.300 nan 0.000 0.472 360 I N 6.763 127.192 120.570 -0.236 0.000 2.325 360 I HA 0.071 4.241 4.170 -0.000 0.000 0.291 360 I C 1.322 177.412 176.117 -0.045 0.000 1.019 360 I CA -0.155 61.121 61.300 -0.040 0.000 1.302 360 I CB 0.565 38.532 38.000 -0.055 0.000 1.401 360 I HN 0.759 nan 8.210 nan 0.000 0.485 361 H N 7.761 126.933 119.070 0.169 0.000 2.333 361 H HA 0.010 4.566 4.556 -0.000 0.000 0.302 361 H C 0.840 176.218 175.328 0.084 0.000 1.075 361 H CA 1.789 57.965 56.048 0.214 0.000 1.348 361 H CB 0.542 30.415 29.762 0.184 0.000 1.393 361 H HN 0.640 nan 8.280 nan 0.000 0.509 362 R N -0.985 119.706 120.500 0.318 0.000 3.603 362 R HA -0.168 4.172 4.340 -0.000 0.000 0.479 362 R C -0.382 176.064 176.300 0.244 0.000 0.745 362 R CA 1.328 57.547 56.100 0.199 0.000 1.476 362 R CB -1.400 28.838 30.300 -0.103 0.000 2.147 362 R HN 0.351 nan 8.270 nan 0.000 0.447 363 D N 0.150 120.803 120.400 0.422 0.000 3.007 363 D HA 0.139 4.779 4.640 -0.000 0.000 0.363 363 D C -1.152 175.236 176.300 0.147 0.000 1.474 363 D CA -0.407 53.737 54.000 0.239 0.000 0.767 363 D CB 0.362 41.235 40.800 0.122 0.000 1.227 363 D HN 0.019 nan 8.370 nan 0.000 0.471 364 L N 1.695 122.957 121.223 0.066 0.000 2.477 364 L HA 0.607 4.947 4.340 -0.000 0.000 0.272 364 L C -0.319 176.578 176.870 0.045 0.000 1.157 364 L CA 0.375 55.143 54.840 -0.119 0.000 0.889 364 L CB 0.180 42.217 42.059 -0.036 0.000 1.158 364 L HN 0.253 nan 8.230 nan 0.000 0.473 365 A N 3.873 126.671 122.820 -0.037 0.000 2.566 365 A HA 0.680 5.000 4.320 -0.000 0.000 0.290 365 A C 0.424 178.036 177.584 0.046 0.000 1.071 365 A CA -0.137 51.902 52.037 0.003 0.000 0.658 365 A CB 0.117 18.781 19.000 -0.562 0.000 1.285 365 A HN 0.962 nan 8.150 nan 0.000 0.427 366 A N 0.479 123.395 122.820 0.160 0.000 1.933 366 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 366 A C 1.904 179.557 177.584 0.115 0.000 1.175 366 A CA 1.941 54.060 52.037 0.136 0.000 0.628 366 A CB -0.653 18.458 19.000 0.186 0.000 0.814 366 A HN 1.075 nan 8.150 nan 0.000 0.444 367 R N -0.757 119.795 120.500 0.086 0.000 2.241 367 R HA -0.037 4.303 4.340 -0.000 0.000 0.224 367 R C 0.559 176.993 176.300 0.224 0.000 1.101 367 R CA 1.484 57.658 56.100 0.124 0.000 0.995 367 R CB -0.478 29.848 30.300 0.044 0.000 0.870 367 R HN 0.321 nan 8.270 nan 0.000 0.463 368 N N 0.013 118.753 118.700 0.067 0.000 2.235 368 N HA 0.111 4.851 4.740 -0.000 0.000 0.209 368 N C -0.741 174.666 175.510 -0.171 0.000 1.122 368 N CA -0.001 52.974 53.050 -0.125 0.000 0.845 368 N CB 0.456 38.837 38.487 -0.177 0.000 1.004 368 N HN 0.160 nan 8.380 nan 0.000 0.499 369 C N 0.513 119.827 119.300 0.022 0.000 2.470 369 C HA 0.648 5.108 4.460 -0.000 0.000 0.341 369 C C 0.162 175.218 174.990 0.110 0.000 1.190 369 C CA -0.813 58.212 59.018 0.011 0.000 1.904 369 C CB 1.330 29.067 27.740 -0.005 0.000 2.354 369 C HN 0.145 nan 8.230 nan 0.000 0.509 370 L N 1.489 122.740 121.223 0.047 0.000 2.371 370 L HA 0.780 5.120 4.340 -0.000 0.000 0.262 370 L C -0.968 175.870 176.870 -0.053 0.000 1.006 370 L CA -0.592 54.269 54.840 0.036 0.000 0.818 370 L CB 1.893 43.969 42.059 0.027 0.000 1.354 370 L HN 0.337 nan 8.230 nan 0.000 0.415 371 V N 0.968 120.831 119.914 -0.085 0.000 2.487 371 V HA 0.740 4.860 4.120 -0.000 0.000 0.298 371 V C 0.380 176.447 176.094 -0.046 0.000 1.028 371 V CA -0.329 61.868 62.300 -0.171 0.000 0.860 371 V CB 1.383 32.901 31.823 -0.507 0.000 0.991 371 V HN 0.917 nan 8.190 nan 0.000 0.427 372 G N 2.745 111.538 108.800 -0.011 0.000 3.008 372 G HA2 0.561 4.521 3.960 -0.000 0.000 0.181 372 G HA3 0.561 4.521 3.960 -0.000 0.000 0.181 372 G C -0.507 174.519 174.900 0.210 0.000 1.309 372 G CA -0.472 44.685 45.100 0.094 0.000 1.009 372 G HN 0.525 nan 8.290 nan 0.000 0.584 373 E N 0.915 121.219 120.200 0.174 0.000 2.392 373 E HA 0.090 4.440 4.350 -0.000 0.000 0.259 373 E C 0.030 176.648 176.600 0.029 0.000 1.108 373 E CA -0.265 56.238 56.400 0.172 0.000 0.916 373 E CB 0.317 30.090 29.700 0.120 0.000 0.989 373 E HN 0.456 nan 8.360 nan 0.000 0.432 374 N N 1.427 120.075 118.700 -0.087 0.000 2.721 374 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 374 N C -0.708 174.754 175.510 -0.080 0.000 1.072 374 N CA 1.291 54.238 53.050 -0.171 0.000 0.710 374 N CB -1.671 36.810 38.487 -0.009 0.000 0.993 374 N HN 0.693 nan 8.380 nan 0.000 0.547 375 H N -3.732 115.381 119.070 0.072 0.000 2.899 375 H HA -0.200 4.356 4.556 -0.000 0.000 0.282 375 H C 0.458 175.763 175.328 -0.038 0.000 1.198 375 H CA 0.638 56.703 56.048 0.029 0.000 1.140 375 H CB -1.194 28.676 29.762 0.180 0.000 1.317 375 H HN 0.320 nan 8.280 nan 0.000 0.375 376 L N 1.201 122.444 121.223 0.032 0.000 2.410 376 L HA 0.351 4.691 4.340 -0.000 0.000 0.273 376 L C -0.110 176.688 176.870 -0.120 0.000 1.144 376 L CA 0.042 54.850 54.840 -0.054 0.000 0.863 376 L CB 0.774 42.829 42.059 -0.008 0.000 1.140 376 L HN 0.116 nan 8.230 nan 0.000 0.463 377 V N 5.694 125.501 119.914 -0.178 0.000 2.680 377 V HA 0.588 4.708 4.120 -0.000 0.000 0.309 377 V C -0.265 175.756 176.094 -0.122 0.000 1.052 377 V CA -0.895 61.313 62.300 -0.154 0.000 0.908 377 V CB 1.933 33.649 31.823 -0.179 0.000 1.001 377 V HN 0.764 nan 8.190 nan 0.000 0.431 378 K N 2.727 123.071 120.400 -0.093 0.000 2.422 378 K HA 0.697 5.017 4.320 -0.000 0.000 0.251 378 K C -1.451 175.095 176.600 -0.090 0.000 0.933 378 K CA -0.837 55.398 56.287 -0.086 0.000 0.798 378 K CB 2.799 35.256 32.500 -0.071 0.000 1.238 378 K HN 0.367 nan 8.250 nan 0.000 0.428 379 V N 1.768 121.615 119.914 -0.112 0.000 2.546 379 V HA 0.569 4.689 4.120 -0.000 0.000 0.284 379 V C 0.041 176.059 176.094 -0.126 0.000 1.050 379 V CA -0.183 62.042 62.300 -0.125 0.000 0.981 379 V CB 1.107 32.844 31.823 -0.143 0.000 0.990 379 V HN 0.986 nan 8.190 nan 0.000 0.474 380 A N 3.362 126.076 122.820 -0.177 0.000 2.552 380 A HA 0.823 5.143 4.320 -0.000 0.000 0.288 380 A C -1.430 175.981 177.584 -0.287 0.000 1.193 380 A CA -0.500 51.362 52.037 -0.292 0.000 0.713 380 A CB 1.975 20.678 19.000 -0.495 0.000 1.305 380 A HN 0.660 nan 8.150 nan 0.000 0.424 381 D N -0.564 119.595 120.400 -0.400 0.000 2.386 381 D HA 0.506 5.146 4.640 -0.000 0.000 0.247 381 D C -0.816 175.336 176.300 -0.247 0.000 1.336 381 D CA -0.304 53.499 54.000 -0.328 0.000 0.976 381 D CB 0.309 40.935 40.800 -0.291 0.000 1.257 381 D HN 0.157 nan 8.370 nan 0.000 0.570 382 F N 1.912 121.888 119.950 0.043 0.000 2.811 382 F HA 0.351 4.878 4.527 -0.000 0.000 0.301 382 F C 1.912 177.731 175.800 0.031 0.000 1.151 382 F CA 0.393 58.422 58.000 0.050 0.000 1.412 382 F CB -0.609 38.456 39.000 0.108 0.000 1.113 382 F HN 0.534 nan 8.300 nan 0.000 0.579 403 I N 1.708 122.440 120.570 0.270 0.000 2.181 403 I HA -0.267 3.903 4.170 -0.000 0.000 0.247 403 I C 1.793 178.035 176.117 0.207 0.000 1.081 403 I CA 1.596 63.006 61.300 0.183 0.000 1.340 403 I CB -0.524 37.534 38.000 0.097 0.000 1.036 403 I HN 0.253 nan 8.210 nan 0.000 0.417 404 K N -0.918 119.660 120.400 0.296 0.000 2.442 404 K HA -0.143 4.177 4.320 -0.000 0.000 0.198 404 K C 1.781 178.441 176.600 0.099 0.000 1.042 404 K CA 0.795 57.153 56.287 0.118 0.000 0.958 404 K CB -0.012 32.480 32.500 -0.014 0.000 0.766 404 K HN 0.472 nan 8.250 nan 0.000 0.474 405 W N 1.149 122.578 121.300 0.214 0.000 3.107 405 W HA 0.096 4.756 4.660 -0.000 0.000 0.293 405 W C -0.003 176.696 176.519 0.301 0.000 1.239 405 W CA -0.076 57.440 57.345 0.285 0.000 1.653 405 W CB 0.469 30.072 29.460 0.239 0.000 1.068 405 W HN -0.182 nan 8.180 nan 0.000 0.615 406 T N 1.744 116.504 114.554 0.343 0.000 2.794 406 T HA 0.453 4.803 4.350 -0.000 0.000 0.296 406 T C 0.530 175.014 174.700 -0.360 0.000 0.949 406 T CA -0.298 61.852 62.100 0.083 0.000 1.101 406 T CB 1.795 70.703 68.868 0.067 0.000 0.905 406 T HN -0.013 nan 8.240 nan 0.000 0.516 407 A N 5.551 127.999 122.820 -0.620 0.000 2.429 407 A HA 0.354 4.674 4.320 -0.000 0.000 0.242 407 A C -1.019 175.967 177.584 -0.997 0.000 1.088 407 A CA -1.119 50.142 52.037 -1.293 0.000 0.784 407 A CB -0.294 18.275 19.000 -0.717 0.000 1.038 407 A HN 0.523 nan 8.150 nan 0.000 0.501 408 P HA -0.088 nan 4.420 nan 0.000 0.213 408 P C 1.624 178.660 177.300 -0.440 0.000 1.170 408 P CA 2.457 65.095 63.100 -0.771 0.000 0.902 408 P CB -0.017 30.920 31.700 -1.273 0.000 0.789 409 E N -0.356 119.545 120.200 -0.498 0.000 2.338 409 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 409 E C 1.924 178.331 176.600 -0.322 0.000 1.007 409 E CA 1.499 57.735 56.400 -0.274 0.000 0.849 409 E CB -1.542 28.030 29.700 -0.215 0.000 0.774 409 E HN 0.258 nan 8.360 nan 0.000 0.506 410 S N 0.084 115.477 115.700 -0.512 0.000 2.406 410 S HA 0.090 4.560 4.470 -0.000 0.000 0.224 410 S C 2.137 176.465 174.600 -0.454 0.000 1.030 410 S CA 0.799 58.550 58.200 -0.749 0.000 0.958 410 S CB -0.117 62.308 63.200 -1.292 0.000 0.811 410 S HN 0.491 nan 8.310 nan 0.000 0.489 411 L N 1.204 122.211 121.223 -0.360 0.000 2.017 411 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 411 L C 2.735 179.382 176.870 -0.372 0.000 1.073 411 L CA 1.474 56.158 54.840 -0.259 0.000 0.745 411 L CB -0.526 41.428 42.059 -0.174 0.000 0.894 411 L HN 0.352 nan 8.230 nan 0.000 0.432 412 A N -1.673 120.807 122.820 -0.567 0.000 1.943 412 A HA -0.062 4.258 4.320 -0.000 0.000 0.213 412 A C 1.261 178.333 177.584 -0.853 0.000 1.181 412 A CA 0.993 52.439 52.037 -0.985 0.000 0.653 412 A CB -0.151 17.916 19.000 -1.554 0.000 0.833 412 A HN 0.450 nan 8.150 nan 0.000 0.451 413 Y N -1.778 118.434 120.300 -0.146 0.000 2.672 413 Y HA 0.311 4.861 4.550 -0.000 0.000 0.252 413 Y C 0.673 176.524 175.900 -0.082 0.000 1.132 413 Y CA -0.929 57.112 58.100 -0.097 0.000 1.228 413 Y CB 0.019 38.430 38.460 -0.082 0.000 1.310 413 Y HN 0.342 nan 8.280 nan 0.000 0.549 414 N N 1.321 120.005 118.700 -0.027 0.000 2.741 414 N HA -0.238 4.502 4.740 -0.000 0.000 0.250 414 N C -0.119 175.448 175.510 0.095 0.000 1.115 414 N CA 0.787 53.873 53.050 0.061 0.000 0.724 414 N CB -0.624 37.937 38.487 0.123 0.000 1.090 414 N HN 0.501 nan 8.380 nan 0.000 0.558 415 K N 0.416 120.758 120.400 -0.096 0.000 2.234 415 K HA 0.390 4.710 4.320 -0.000 0.000 0.277 415 K C -0.928 175.505 176.600 -0.278 0.000 1.038 415 K CA -0.290 55.962 56.287 -0.058 0.000 0.888 415 K CB 0.383 32.856 32.500 -0.046 0.000 1.091 415 K HN -0.037 nan 8.250 nan 0.000 0.467 416 F N 2.335 122.280 119.950 -0.009 0.000 2.482 416 F HA 0.391 4.918 4.527 -0.000 0.000 0.331 416 F C 0.200 176.005 175.800 0.008 0.000 1.115 416 F CA -0.276 57.726 58.000 0.002 0.000 0.955 416 F CB 2.135 41.136 39.000 0.002 0.000 1.136 416 F HN 0.640 nan 8.300 nan 0.000 0.452 417 S N 1.851 117.648 115.700 0.161 0.000 2.705 417 S HA 0.551 5.021 4.470 -0.000 0.000 0.280 417 S C 0.538 175.233 174.600 0.160 0.000 1.174 417 S CA -0.853 57.418 58.200 0.119 0.000 0.823 417 S CB 0.912 64.147 63.200 0.058 0.000 1.162 417 S HN 0.497 nan 8.310 nan 0.000 0.487 418 I N 1.159 121.819 120.570 0.150 0.000 2.264 418 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 418 I C 2.156 178.387 176.117 0.190 0.000 1.111 418 I CA 1.137 62.565 61.300 0.214 0.000 1.382 418 I CB -0.263 37.846 38.000 0.182 0.000 1.060 418 I HN 0.558 nan 8.210 nan 0.000 0.418 419 K N 0.589 121.049 120.400 0.101 0.000 2.217 419 K HA -0.043 4.277 4.320 -0.000 0.000 0.202 419 K C 2.237 178.911 176.600 0.123 0.000 1.051 419 K CA 1.524 57.849 56.287 0.064 0.000 0.952 419 K CB -0.373 32.143 32.500 0.027 0.000 0.736 419 K HN 0.444 nan 8.250 nan 0.000 0.453 420 S N 1.120 116.891 115.700 0.118 0.000 2.428 420 S HA -0.092 4.378 4.470 -0.000 0.000 0.230 420 S C 1.414 176.202 174.600 0.313 0.000 1.014 420 S CA 0.865 59.145 58.200 0.134 0.000 0.957 420 S CB -0.086 63.105 63.200 -0.016 0.000 0.784 420 S HN 0.117 nan 8.310 nan 0.000 0.499 421 D N 1.798 122.411 120.400 0.354 0.000 2.117 421 D HA -0.013 4.627 4.640 -0.000 0.000 0.198 421 D C 2.075 178.717 176.300 0.570 0.000 0.982 421 D CA 0.771 55.060 54.000 0.482 0.000 0.828 421 D CB -0.532 40.592 40.800 0.541 0.000 0.967 421 D HN 0.289 nan 8.370 nan 0.000 0.464 422 V N 0.847 120.945 119.914 0.308 0.000 2.343 422 V HA -0.207 3.912 4.120 -0.000 0.000 0.247 422 V C 2.153 178.432 176.094 0.308 0.000 1.051 422 V CA 1.322 63.628 62.300 0.009 0.000 1.036 422 V CB -0.411 31.230 31.823 -0.303 0.000 0.654 422 V HN 0.398 nan 8.190 nan 0.000 0.451 423 W N 1.111 122.528 121.300 0.196 0.000 2.333 423 W HA -0.261 4.399 4.660 -0.000 0.000 0.316 423 W C 2.555 179.329 176.519 0.424 0.000 1.215 423 W CA 2.532 60.066 57.345 0.315 0.000 1.278 423 W CB -0.690 28.904 29.460 0.224 0.000 1.154 423 W HN 0.301 nan 8.180 nan 0.000 0.486 424 A N 0.441 123.715 122.820 0.757 0.000 1.927 424 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 424 A C 1.966 179.881 177.584 0.553 0.000 1.185 424 A CA 2.021 54.459 52.037 0.668 0.000 0.639 424 A CB -1.713 17.635 19.000 0.580 0.000 0.820 424 A HN 0.417 nan 8.150 nan 0.000 0.451 425 F N 1.101 121.294 119.950 0.406 0.000 2.095 425 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 425 F C 2.339 178.276 175.800 0.228 0.000 1.104 425 F CA 1.656 59.858 58.000 0.337 0.000 1.232 425 F CB -0.776 38.509 39.000 0.475 0.000 0.987 425 F HN 0.209 nan 8.300 nan 0.000 0.475 426 G N -0.076 108.787 108.800 0.104 0.000 2.469 426 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 426 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 426 G C 1.737 176.710 174.900 0.122 0.000 1.150 426 G CA 1.348 46.319 45.100 -0.215 0.000 0.763 426 G HN 0.366 nan 8.290 nan 0.000 0.561 427 V N 0.830 120.976 119.914 0.386 0.000 2.307 427 V HA -0.121 3.999 4.120 -0.000 0.000 0.245 427 V C 2.656 178.877 176.094 0.213 0.000 1.045 427 V CA 1.572 64.025 62.300 0.255 0.000 1.024 427 V CB -0.533 31.240 31.823 -0.083 0.000 0.651 427 V HN 0.376 nan 8.190 nan 0.000 0.449 428 L N -0.113 121.236 121.223 0.210 0.000 2.043 428 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 428 L C 2.211 179.049 176.870 -0.053 0.000 1.075 428 L CA 1.827 56.751 54.840 0.139 0.000 0.752 428 L CB -0.824 41.287 42.059 0.086 0.000 0.891 428 L HN 0.198 nan 8.230 nan 0.000 0.432 429 L N -1.859 119.207 121.223 -0.262 0.000 2.051 429 L HA -0.304 4.036 4.340 -0.000 0.000 0.214 429 L C 2.459 179.315 176.870 -0.024 0.000 1.076 429 L CA 2.181 56.886 54.840 -0.225 0.000 0.758 429 L CB -0.662 41.225 42.059 -0.286 0.000 0.890 429 L HN 0.546 nan 8.230 nan 0.000 0.433 430 W N 1.156 122.415 121.300 -0.068 0.000 2.355 430 W HA -0.213 4.447 4.660 -0.000 0.000 0.309 430 W C 2.516 179.017 176.519 -0.030 0.000 1.206 430 W CA 1.824 59.166 57.345 -0.006 0.000 1.284 430 W CB -0.071 29.424 29.460 0.057 0.000 1.145 430 W HN 0.137 nan 8.180 nan 0.000 0.502 431 E N -0.105 120.245 120.200 0.250 0.000 2.085 431 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 431 E C 2.104 178.666 176.600 -0.063 0.000 0.994 431 E CA 1.815 58.298 56.400 0.139 0.000 0.801 431 E CB -0.576 29.284 29.700 0.266 0.000 0.743 431 E HN 0.356 nan 8.360 nan 0.000 0.453 432 I N 1.285 121.798 120.570 -0.096 0.000 2.179 432 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 432 I C 2.554 178.443 176.117 -0.381 0.000 1.088 432 I CA 1.119 62.296 61.300 -0.205 0.000 1.357 432 I CB -0.310 37.581 38.000 -0.182 0.000 1.051 432 I HN 0.084 nan 8.210 nan 0.000 0.409 433 A N 0.253 122.867 122.820 -0.344 0.000 2.019 433 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 433 A C 2.185 179.506 177.584 -0.438 0.000 1.164 433 A CA 2.074 53.879 52.037 -0.386 0.000 0.644 433 A CB -0.936 17.887 19.000 -0.295 0.000 0.805 433 A HN 0.548 nan 8.150 nan 0.000 0.449 434 T N -6.474 107.782 114.554 -0.496 0.000 3.086 434 T HA 0.229 4.579 4.350 -0.000 0.000 0.250 434 T C 0.257 174.918 174.700 -0.066 0.000 1.074 434 T CA 0.170 62.036 62.100 -0.389 0.000 0.988 434 T CB -0.673 67.727 68.868 -0.780 0.000 0.988 434 T HN 0.518 nan 8.240 nan 0.000 0.530 435 Y N 1.211 121.418 120.300 -0.156 0.000 3.389 435 Y HA -0.095 4.455 4.550 -0.000 0.000 0.213 435 Y C 1.355 177.233 175.900 -0.037 0.000 1.272 435 Y CA 0.792 58.845 58.100 -0.078 0.000 1.444 435 Y CB -2.117 36.295 38.460 -0.079 0.000 1.445 435 Y HN 0.721 nan 8.280 nan 0.000 0.583 436 G N -0.712 108.127 108.800 0.065 0.000 2.165 436 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.226 436 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.226 436 G C 0.153 175.138 174.900 0.142 0.000 1.035 436 G CA -0.059 45.116 45.100 0.125 0.000 0.744 436 G HN 0.408 nan 8.290 nan 0.000 0.501 437 M N 0.937 120.595 119.600 0.096 0.000 2.241 437 M HA 0.338 4.818 4.480 -0.000 0.000 0.335 437 M C 0.881 177.399 176.300 0.364 0.000 1.122 437 M CA 0.073 55.478 55.300 0.175 0.000 1.164 437 M CB 0.787 33.435 32.600 0.081 0.000 1.459 437 M HN 0.179 nan 8.290 nan 0.000 0.461 438 S N 3.256 119.145 115.700 0.315 0.000 2.505 438 S HA 0.264 4.734 4.470 -0.000 0.000 0.276 438 S C -2.130 172.600 174.600 0.216 0.000 1.274 438 S CA -1.202 57.165 58.200 0.279 0.000 1.053 438 S CB -0.152 63.173 63.200 0.209 0.000 0.919 438 S HN 0.383 nan 8.310 nan 0.000 0.490 439 P HA 0.044 nan 4.420 nan 0.000 0.271 439 P C -0.543 176.531 177.300 -0.377 0.000 1.238 439 P CA -0.342 62.403 63.100 -0.592 0.000 0.794 439 P CB -0.102 31.115 31.700 -0.804 0.000 0.959 440 Y N -2.338 117.621 120.300 -0.568 0.000 2.976 440 Y HA -0.174 4.376 4.550 -0.000 0.000 0.209 440 Y C -1.485 174.333 175.900 -0.136 0.000 1.200 440 Y CA -0.179 57.741 58.100 -0.299 0.000 0.840 440 Y CB -2.255 36.068 38.460 -0.228 0.000 1.185 440 Y HN 0.314 nan 8.280 nan 0.000 0.445 441 P HA 0.267 nan 4.420 nan 0.000 0.276 441 P C 1.137 178.481 177.300 0.074 0.000 1.253 441 P CA 1.269 64.412 63.100 0.072 0.000 0.766 441 P CB 1.500 33.270 31.700 0.118 0.000 0.845 442 G N 3.502 112.341 108.800 0.065 0.000 2.241 442 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 442 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 442 G C 0.078 174.995 174.900 0.030 0.000 0.998 442 G CA -0.279 44.848 45.100 0.046 0.000 0.621 442 G HN 0.517 nan 8.290 nan 0.000 0.519 443 I N 3.408 124.001 120.570 0.038 0.000 2.312 443 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 443 I C 0.177 176.278 176.117 -0.026 0.000 1.031 443 I CA -0.801 60.498 61.300 -0.002 0.000 1.293 443 I CB 0.859 38.864 38.000 0.008 0.000 1.403 443 I HN 0.294 nan 8.210 nan 0.000 0.484 444 D N 7.192 127.572 120.400 -0.034 0.000 2.493 444 D HA -0.054 4.585 4.640 -0.000 0.000 0.240 444 D C 1.089 177.359 176.300 -0.051 0.000 1.142 444 D CA -0.087 53.895 54.000 -0.030 0.000 0.872 444 D CB 1.112 41.898 40.800 -0.023 0.000 1.173 444 D HN 0.459 nan 8.370 nan 0.000 0.467 445 L N 2.018 123.219 121.223 -0.037 0.000 2.137 445 L HA -0.297 4.043 4.340 -0.000 0.000 0.213 445 L C 2.499 179.342 176.870 -0.045 0.000 1.085 445 L CA 1.806 56.619 54.840 -0.045 0.000 0.760 445 L CB -0.810 41.244 42.059 -0.009 0.000 0.893 445 L HN 0.474 nan 8.230 nan 0.000 0.434 446 S N -0.618 115.063 115.700 -0.032 0.000 2.399 446 S HA -0.235 4.235 4.470 -0.000 0.000 0.231 446 S C 1.702 176.290 174.600 -0.020 0.000 1.022 446 S CA 1.107 59.292 58.200 -0.026 0.000 0.983 446 S CB -0.272 62.914 63.200 -0.022 0.000 0.803 446 S HN 0.577 nan 8.310 nan 0.000 0.480 447 Q N 0.084 119.861 119.800 -0.038 0.000 2.247 447 Q HA 0.298 4.638 4.340 -0.000 0.000 0.211 447 Q C 1.726 177.689 176.000 -0.063 0.000 0.861 447 Q CA -0.035 55.745 55.803 -0.038 0.000 0.949 447 Q CB 0.171 28.875 28.738 -0.058 0.000 1.115 447 Q HN 0.378 nan 8.270 nan 0.000 0.507 448 V N 0.524 120.372 119.914 -0.110 0.000 2.324 448 V HA -0.332 3.788 4.120 -0.000 0.000 0.250 448 V C 1.886 177.914 176.094 -0.109 0.000 1.060 448 V CA 2.165 64.340 62.300 -0.209 0.000 1.042 448 V CB -0.634 30.976 31.823 -0.355 0.000 0.650 448 V HN 0.439 nan 8.190 nan 0.000 0.450 449 Y N 1.683 121.912 120.300 -0.118 0.000 2.097 449 Y HA -0.261 4.289 4.550 -0.000 0.000 0.282 449 Y C 2.619 178.533 175.900 0.022 0.000 1.152 449 Y CA 2.778 60.838 58.100 -0.066 0.000 1.136 449 Y CB -0.644 37.760 38.460 -0.094 0.000 0.975 449 Y HN 0.332 nan 8.280 nan 0.000 0.498 450 E N 0.689 120.917 120.200 0.046 0.000 2.072 450 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 450 E C 2.121 178.681 176.600 -0.067 0.000 0.985 450 E CA 1.361 57.760 56.400 -0.002 0.000 0.801 450 E CB -1.125 28.610 29.700 0.059 0.000 0.750 450 E HN 0.636 nan 8.360 nan 0.000 0.452 451 L N -0.268 120.926 121.223 -0.048 0.000 2.010 451 L HA -0.273 4.067 4.340 -0.000 0.000 0.219 451 L C 2.982 179.895 176.870 0.072 0.000 1.077 451 L CA 1.873 56.711 54.840 -0.002 0.000 0.773 451 L CB -0.589 41.459 42.059 -0.019 0.000 0.892 451 L HN 0.330 nan 8.230 nan 0.000 0.436 452 L N -0.548 120.704 121.223 0.048 0.000 2.017 452 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 452 L C 3.205 180.144 176.870 0.116 0.000 1.073 452 L CA 1.683 56.626 54.840 0.171 0.000 0.745 452 L CB -1.262 40.915 42.059 0.196 0.000 0.894 452 L HN 0.391 nan 8.230 nan 0.000 0.432 453 E N 1.305 121.425 120.200 -0.134 0.000 2.065 453 E HA -0.308 4.042 4.350 -0.000 0.000 0.201 453 E C 1.958 178.268 176.600 -0.483 0.000 1.016 453 E CA 2.104 58.084 56.400 -0.700 0.000 0.818 453 E CB -0.761 28.681 29.700 -0.431 0.000 0.749 453 E HN 0.521 nan 8.360 nan 0.000 0.453 454 K N -0.269 120.004 120.400 -0.211 0.000 2.551 454 K HA 0.196 4.516 4.320 -0.000 0.000 0.204 454 K C 0.179 176.749 176.600 -0.050 0.000 1.033 454 K CA 0.561 56.769 56.287 -0.132 0.000 1.187 454 K CB 0.268 32.725 32.500 -0.072 0.000 0.900 454 K HN 0.425 nan 8.250 nan 0.000 0.499 455 D N -1.029 119.345 120.400 -0.044 0.000 3.090 455 D HA -0.265 4.375 4.640 -0.000 0.000 0.215 455 D C -0.842 175.519 176.300 0.103 0.000 1.140 455 D CA 0.500 54.520 54.000 0.034 0.000 0.937 455 D CB -1.400 39.399 40.800 -0.002 0.000 1.108 455 D HN 0.400 nan 8.370 nan 0.000 0.420 456 Y N 1.145 121.454 120.300 0.014 0.000 2.411 456 Y HA 0.481 5.031 4.550 -0.000 0.000 0.333 456 Y C 0.281 176.215 175.900 0.057 0.000 1.186 456 Y CA 0.228 58.348 58.100 0.033 0.000 1.381 456 Y CB 0.489 38.957 38.460 0.012 0.000 1.273 456 Y HN -0.083 nan 8.280 nan 0.000 0.546 457 R N 5.773 125.798 120.500 -0.792 0.000 2.626 457 R HA 0.269 4.609 4.340 -0.000 0.000 0.274 457 R C -0.891 174.945 176.300 -0.772 0.000 1.031 457 R CA -1.226 54.520 56.100 -0.591 0.000 0.898 457 R CB 1.746 31.951 30.300 -0.158 0.000 1.222 457 R HN 0.905 nan 8.270 nan 0.000 0.455 458 M N 2.328 121.543 119.600 -0.642 0.000 2.219 458 M HA -0.096 4.384 4.480 -0.000 0.000 0.340 458 M C 1.070 177.406 176.300 0.059 0.000 1.135 458 M CA 1.162 56.209 55.300 -0.421 0.000 0.976 458 M CB 0.339 32.439 32.600 -0.833 0.000 1.713 458 M HN 0.416 nan 8.290 nan 0.000 0.457 459 E N 4.496 124.754 120.200 0.096 0.000 2.283 459 E HA 0.236 4.586 4.350 -0.000 0.000 0.267 459 E C -0.568 176.029 176.600 -0.005 0.000 1.045 459 E CA -0.887 55.568 56.400 0.091 0.000 0.884 459 E CB 0.754 30.474 29.700 0.032 0.000 1.106 459 E HN 0.627 nan 8.360 nan 0.000 0.408 460 R N 2.202 122.292 120.500 -0.683 0.000 2.486 460 R HA 0.064 4.404 4.340 -0.000 0.000 0.303 460 R C -1.874 174.267 176.300 -0.265 0.000 0.958 460 R CA -0.889 54.689 56.100 -0.871 0.000 1.077 460 R CB 0.106 29.750 30.300 -1.093 0.000 0.921 460 R HN 0.430 nan 8.270 nan 0.000 0.406 461 P HA 0.009 nan 4.420 nan 0.000 0.274 461 P C -1.090 176.128 177.300 -0.136 0.000 1.237 461 P CA -0.279 62.731 63.100 -0.150 0.000 0.793 461 P CB 0.594 32.091 31.700 -0.338 0.000 0.977 462 E N 0.273 120.412 120.200 -0.102 0.000 2.324 462 E HA 0.314 4.664 4.350 -0.000 0.000 0.271 462 E C 0.875 177.440 176.600 -0.058 0.000 1.028 462 E CA 0.387 56.746 56.400 -0.069 0.000 0.890 462 E CB -0.672 29.001 29.700 -0.045 0.000 1.004 462 E HN 0.763 nan 8.360 nan 0.000 0.431 463 G N 3.333 112.105 108.800 -0.047 0.000 2.213 463 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.236 463 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.236 463 G C 0.212 175.092 174.900 -0.034 0.000 0.991 463 G CA -0.064 45.021 45.100 -0.026 0.000 0.629 463 G HN 0.747 nan 8.290 nan 0.000 0.517 464 C N 3.527 122.792 119.300 -0.060 0.000 2.499 464 C HA 0.641 5.100 4.460 -0.000 0.000 0.386 464 C C -1.385 173.595 174.990 -0.016 0.000 1.293 464 C CA -1.864 57.126 59.018 -0.047 0.000 1.884 464 C CB 0.016 27.718 27.740 -0.064 0.000 2.509 464 C HN 0.365 nan 8.230 nan 0.000 0.566 465 P HA 0.061 nan 4.420 nan 0.000 0.262 465 P C 0.709 178.035 177.300 0.042 0.000 1.182 465 P CA 0.551 63.664 63.100 0.022 0.000 0.761 465 P CB 0.385 32.107 31.700 0.036 0.000 0.795 466 E N 2.469 122.690 120.200 0.034 0.000 2.113 466 E HA -0.317 4.033 4.350 -0.000 0.000 0.210 466 E C 1.623 178.261 176.600 0.063 0.000 1.040 466 E CA 1.658 58.093 56.400 0.058 0.000 0.847 466 E CB -0.088 29.630 29.700 0.031 0.000 0.755 466 E HN 0.425 nan 8.360 nan 0.000 0.459 467 K N 0.203 120.616 120.400 0.022 0.000 2.147 467 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 467 K C 2.157 178.730 176.600 -0.045 0.000 1.049 467 K CA 0.796 57.071 56.287 -0.020 0.000 0.936 467 K CB -0.171 32.312 32.500 -0.029 0.000 0.722 467 K HN 0.092 nan 8.250 nan 0.000 0.446 468 V N 0.360 120.282 119.914 0.013 0.000 2.379 468 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 468 V C 2.107 178.200 176.094 -0.001 0.000 1.044 468 V CA 1.432 63.751 62.300 0.031 0.000 1.036 468 V CB -0.592 31.303 31.823 0.120 0.000 0.664 468 V HN 0.206 nan 8.190 nan 0.000 0.453 469 Y N 1.460 121.709 120.300 -0.085 0.000 2.224 469 Y HA -0.223 4.327 4.550 -0.000 0.000 0.289 469 Y C 2.470 178.274 175.900 -0.161 0.000 1.146 469 Y CA 1.896 59.929 58.100 -0.112 0.000 1.182 469 Y CB -0.201 38.226 38.460 -0.054 0.000 0.983 469 Y HN 0.384 nan 8.280 nan 0.000 0.524 470 E N -0.211 119.882 120.200 -0.178 0.000 2.204 470 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 470 E C 2.163 178.577 176.600 -0.310 0.000 0.990 470 E CA 1.072 57.322 56.400 -0.249 0.000 0.821 470 E CB -0.201 29.421 29.700 -0.130 0.000 0.750 470 E HN 0.499 nan 8.360 nan 0.000 0.477 471 L N 0.056 121.099 121.223 -0.300 0.000 2.068 471 L HA -0.137 4.203 4.340 -0.000 0.000 0.204 471 L C 2.457 179.063 176.870 -0.441 0.000 1.076 471 L CA 0.761 55.410 54.840 -0.317 0.000 0.753 471 L CB -0.164 41.715 42.059 -0.301 0.000 0.910 471 L HN 0.218 nan 8.230 nan 0.000 0.439 472 M N -0.950 118.299 119.600 -0.586 0.000 2.110 472 M HA -0.266 4.214 4.480 -0.000 0.000 0.257 472 M C 2.452 177.947 176.300 -1.341 0.000 1.071 472 M CA 1.752 56.385 55.300 -1.111 0.000 1.096 472 M CB -0.456 31.417 32.600 -1.211 0.000 1.300 472 M HN 0.124 nan 8.290 nan 0.000 0.411 473 R N 0.229 120.138 120.500 -0.986 0.000 2.096 473 R HA -0.106 4.234 4.340 -0.000 0.000 0.240 473 R C 2.238 178.302 176.300 -0.395 0.000 1.139 473 R CA 1.839 57.573 56.100 -0.610 0.000 0.952 473 R CB -1.543 28.449 30.300 -0.513 0.000 0.854 473 R HN 0.512 nan 8.270 nan 0.000 0.436 474 A N 0.308 122.913 122.820 -0.358 0.000 1.940 474 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 474 A C 2.620 180.069 177.584 -0.225 0.000 1.176 474 A CA 1.758 53.656 52.037 -0.232 0.000 0.631 474 A CB -0.912 17.966 19.000 -0.204 0.000 0.814 474 A HN 0.437 nan 8.150 nan 0.000 0.446 475 C N -2.316 116.762 119.300 -0.370 0.000 2.432 475 C HA -0.085 4.375 4.460 -0.000 0.000 0.280 475 C C 1.603 176.440 174.990 -0.254 0.000 1.353 475 C CA -0.044 58.784 59.018 -0.317 0.000 1.766 475 C CB -1.405 26.088 27.740 -0.411 0.000 1.924 475 C HN 0.828 nan 8.230 nan 0.000 0.509 476 W N 0.881 121.907 121.300 -0.457 0.000 3.325 476 W HA 0.279 4.939 4.660 -0.000 0.000 0.370 476 W C 0.509 176.920 176.519 -0.179 0.000 1.169 476 W CA -0.527 56.339 57.345 -0.799 0.000 1.874 476 W CB -1.165 27.671 29.460 -1.039 0.000 1.076 476 W HN 0.404 nan 8.180 nan 0.000 0.684 477 Q N 0.207 120.097 119.800 0.150 0.000 2.361 477 Q HA -0.126 4.213 4.340 -0.000 0.000 0.276 477 Q C 1.431 177.664 176.000 0.388 0.000 1.022 477 Q CA 0.220 56.160 55.803 0.227 0.000 0.898 477 Q CB 1.130 29.944 28.738 0.126 0.000 1.246 477 Q HN 0.335 nan 8.270 nan 0.000 0.410 478 W N 4.072 125.491 121.300 0.199 0.000 2.378 478 W HA -0.111 4.548 4.660 -0.000 0.000 0.313 478 W C 0.401 176.998 176.519 0.130 0.000 1.197 478 W CA 0.862 58.319 57.345 0.186 0.000 1.304 478 W CB 0.235 29.756 29.460 0.102 0.000 1.148 478 W HN 0.583 nan 8.180 nan 0.000 0.494 479 N N 1.683 120.527 118.700 0.239 0.000 2.430 479 N HA 0.016 4.756 4.740 -0.000 0.000 0.265 479 N C -1.657 173.880 175.510 0.046 0.000 1.100 479 N CA -1.119 51.978 53.050 0.079 0.000 0.961 479 N CB 1.525 40.100 38.487 0.146 0.000 1.075 479 N HN -0.117 nan 8.380 nan 0.000 0.478 480 P HA -0.167 nan 4.420 nan 0.000 0.218 480 P C 1.314 178.624 177.300 0.017 0.000 1.146 480 P CA 1.048 64.153 63.100 0.009 0.000 0.813 480 P CB 0.162 31.846 31.700 -0.026 0.000 0.778 481 S N -0.546 115.166 115.700 0.019 0.000 2.442 481 S HA -0.148 4.322 4.470 -0.000 0.000 0.236 481 S C 1.477 176.088 174.600 0.018 0.000 1.007 481 S CA 1.365 59.575 58.200 0.017 0.000 0.965 481 S CB -0.959 62.254 63.200 0.021 0.000 0.773 481 S HN -0.009 nan 8.310 nan 0.000 0.504 482 D N 0.821 121.242 120.400 0.035 0.000 2.323 482 D HA 0.146 4.786 4.640 -0.000 0.000 0.209 482 D C 0.771 177.079 176.300 0.012 0.000 0.973 482 D CA 0.337 54.357 54.000 0.033 0.000 0.874 482 D CB -0.066 40.773 40.800 0.064 0.000 0.930 482 D HN 0.468 nan 8.370 nan 0.000 0.521 483 R N 1.485 121.991 120.500 0.011 0.000 2.594 483 R HA 0.227 4.567 4.340 -0.000 0.000 0.272 483 R C -2.113 174.144 176.300 -0.072 0.000 1.074 483 R CA -1.253 54.832 56.100 -0.024 0.000 1.105 483 R CB 0.274 30.574 30.300 0.000 0.000 1.008 483 R HN 0.046 nan 8.270 nan 0.000 0.472 484 P HA -0.028 nan 4.420 nan 0.000 0.271 484 P C -0.567 176.626 177.300 -0.179 0.000 1.244 484 P CA -0.274 62.749 63.100 -0.128 0.000 0.793 484 P CB 0.665 32.279 31.700 -0.145 0.000 0.984 485 S N -0.366 115.253 115.700 -0.134 0.000 2.652 485 S HA 0.254 4.724 4.470 -0.000 0.000 0.270 485 S C 0.975 175.477 174.600 -0.163 0.000 1.243 485 S CA -0.368 57.751 58.200 -0.135 0.000 0.999 485 S CB -0.020 63.162 63.200 -0.030 0.000 0.973 485 S HN 0.204 nan 8.310 nan 0.000 0.544 486 F N 0.879 120.801 119.950 -0.046 0.000 2.293 486 F HA 0.081 4.608 4.527 -0.000 0.000 0.300 486 F C 2.660 178.442 175.800 -0.029 0.000 1.086 486 F CA 0.975 58.920 58.000 -0.092 0.000 1.375 486 F CB -1.072 37.857 39.000 -0.119 0.000 1.045 486 F HN 0.794 nan 8.300 nan 0.000 0.516 487 A N -0.128 122.787 122.820 0.159 0.000 1.902 487 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 487 A C 2.124 179.776 177.584 0.113 0.000 1.181 487 A CA 1.834 53.948 52.037 0.130 0.000 0.623 487 A CB -0.656 18.395 19.000 0.085 0.000 0.818 487 A HN 0.399 nan 8.150 nan 0.000 0.443 488 E N -0.498 119.731 120.200 0.047 0.000 2.158 488 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 488 E C 1.821 178.414 176.600 -0.012 0.000 0.982 488 E CA 0.774 57.177 56.400 0.005 0.000 0.823 488 E CB -0.182 29.496 29.700 -0.036 0.000 0.766 488 E HN 0.681 nan 8.360 nan 0.000 0.468 489 I N 0.456 121.024 120.570 -0.004 0.000 2.179 489 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 489 I C 2.491 178.690 176.117 0.138 0.000 1.088 489 I CA 1.338 62.632 61.300 -0.010 0.000 1.357 489 I CB -0.223 37.771 38.000 -0.010 0.000 1.051 489 I HN 0.173 nan 8.210 nan 0.000 0.409 490 H N 0.777 119.930 119.070 0.138 0.000 2.290 490 H HA -0.269 4.287 4.556 -0.000 0.000 0.298 490 H C 2.188 177.609 175.328 0.156 0.000 1.087 490 H CA 2.308 58.475 56.048 0.198 0.000 1.291 490 H CB -0.101 29.736 29.762 0.125 0.000 1.369 490 H HN 0.215 nan 8.280 nan 0.000 0.492 491 Q N 0.372 120.199 119.800 0.046 0.000 2.061 491 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 491 Q C 2.409 178.370 176.000 -0.064 0.000 0.984 491 Q CA 2.046 57.830 55.803 -0.032 0.000 0.846 491 Q CB -0.763 27.988 28.738 0.022 0.000 0.902 491 Q HN 0.558 nan 8.270 nan 0.000 0.421 492 A N -0.336 122.432 122.820 -0.088 0.000 1.892 492 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 492 A C 1.910 179.403 177.584 -0.153 0.000 1.188 492 A CA 1.752 53.693 52.037 -0.160 0.000 0.631 492 A CB -1.123 17.715 19.000 -0.271 0.000 0.822 492 A HN 0.507 nan 8.150 nan 0.000 0.447 493 F N 0.046 119.979 119.950 -0.028 0.000 2.171 493 F HA -0.121 4.405 4.527 -0.000 0.000 0.300 493 F C 2.433 178.223 175.800 -0.016 0.000 1.090 493 F CA 1.633 59.632 58.000 -0.002 0.000 1.293 493 F CB -0.544 38.472 39.000 0.028 0.000 1.013 493 F HN 0.338 nan 8.300 nan 0.000 0.486 494 E N -0.483 119.740 120.200 0.038 0.000 2.051 494 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 494 E C 2.167 178.831 176.600 0.108 0.000 0.991 494 E CA 1.860 58.270 56.400 0.016 0.000 0.799 494 E CB -0.283 29.348 29.700 -0.115 0.000 0.748 494 E HN 0.306 nan 8.360 nan 0.000 0.449 495 T N 1.209 115.794 114.554 0.052 0.000 2.635 495 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 495 T C 1.900 176.645 174.700 0.075 0.000 1.040 495 T CA 1.483 63.612 62.100 0.048 0.000 1.156 495 T CB -0.221 68.648 68.868 0.002 0.000 0.863 495 T HN 0.158 nan 8.240 nan 0.000 0.430 496 M N -0.275 119.375 119.600 0.083 0.000 2.143 496 M HA -0.050 4.430 4.480 -0.000 0.000 0.258 496 M C 1.148 177.533 176.300 0.143 0.000 1.071 496 M CA 1.066 56.427 55.300 0.101 0.000 1.088 496 M CB -0.525 32.158 32.600 0.138 0.000 1.360 496 M HN 0.192 nan 8.290 nan 0.000 0.404 497 F N 0.000 119.980 119.950 0.050 0.000 2.286 497 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 497 F CA 0.000 58.023 58.000 0.039 0.000 1.383 497 F CB 0.000 39.025 39.000 0.041 0.000 1.145 497 F HN 0.000 nan 8.300 nan 0.000 0.574