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 2x12_1_B DATA FIRST_RESID 236 DATA SEQUENCE TKTTFTISDF SNGGTQYYWA GGNANNLKNP ISSISAVYDS ATGKISWTVE DATA SEQUENCE YDPTTILKSP ALKTLKTYTG IYIDTSSDSK LSTPTNVLID GAATNPVTNF DATA SEQUENCE YGNGSKGIEY VSKGTTKGVT KHTITFDTAF SGRANDLADL EIKXLAATTL DATA SEQUENCE SDPHFYEDGS KGNYGRYNGQ TAPYVIANDS GTAIGGYQVS GVNADSIPSD 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 236 T HA 0.000 nan 4.350 nan 0.000 0.228 236 T C 0.000 174.620 174.700 -0.133 0.000 1.109 236 T CA 0.000 62.043 62.100 -0.095 0.000 1.349 236 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 237 K N 0.402 120.722 120.400 -0.134 0.000 2.208 237 K HA 0.763 5.083 4.320 -0.001 0.000 0.247 237 K C -0.941 175.553 176.600 -0.175 0.000 0.953 237 K CA -0.947 55.236 56.287 -0.174 0.000 0.837 237 K CB 2.093 34.492 32.500 -0.168 0.000 1.131 237 K HN 0.698 nan 8.250 nan 0.000 0.431 238 T N 1.028 115.439 114.554 -0.239 0.000 2.886 238 T HA 0.274 4.624 4.350 -0.001 0.000 0.292 238 T C -0.737 173.612 174.700 -0.585 0.000 1.012 238 T CA -0.656 61.219 62.100 -0.375 0.000 0.982 238 T CB 1.732 70.350 68.868 -0.418 0.000 1.018 238 T HN 0.403 nan 8.240 nan 0.000 0.451 239 T N 3.377 117.633 114.554 -0.496 0.000 2.767 239 T HA 0.573 4.923 4.350 -0.001 0.000 0.288 239 T C -0.543 173.851 174.700 -0.510 0.000 0.963 239 T CA -0.305 61.524 62.100 -0.452 0.000 1.019 239 T CB 0.076 68.795 68.868 -0.248 0.000 0.923 239 T HN 0.352 nan 8.240 nan 0.000 0.468 240 F N 1.934 121.770 119.950 -0.190 0.000 2.458 240 F HA 0.618 5.144 4.527 -0.001 0.000 0.330 240 F C 1.222 176.832 175.800 -0.316 0.000 1.082 240 F CA -0.928 56.904 58.000 -0.280 0.000 0.995 240 F CB 1.936 40.773 39.000 -0.270 0.000 1.170 240 F HN 0.546 nan 8.300 nan 0.000 0.478 241 T N -1.485 112.936 114.554 -0.222 0.000 2.831 241 T HA 0.416 4.765 4.350 -0.001 0.000 0.287 241 T C 0.808 175.197 174.700 -0.519 0.000 1.070 241 T CA -0.715 61.238 62.100 -0.246 0.000 1.010 241 T CB 1.084 69.870 68.868 -0.137 0.000 1.264 241 T HN 0.352 nan 8.240 nan 0.000 0.532 242 I N 1.506 121.887 120.570 -0.315 0.000 2.185 242 I HA -0.197 3.973 4.170 -0.001 0.000 0.246 242 I C 2.839 178.776 176.117 -0.301 0.000 1.088 242 I CA 2.242 63.352 61.300 -0.317 0.000 1.347 242 I CB -0.885 37.003 38.000 -0.186 0.000 1.041 242 I HN 0.872 nan 8.210 nan 0.000 0.415 243 S N -0.511 115.064 115.700 -0.208 0.000 2.547 243 S HA -0.127 4.343 4.470 -0.001 0.000 0.235 243 S C 1.347 175.844 174.600 -0.172 0.000 0.980 243 S CA 1.033 59.162 58.200 -0.118 0.000 0.941 243 S CB -0.557 62.605 63.200 -0.064 0.000 0.763 243 S HN 0.468 nan 8.310 nan 0.000 0.532 244 D N 0.125 120.288 120.400 -0.394 0.000 2.339 244 D HA 0.170 4.810 4.640 -0.001 0.000 0.217 244 D C -0.068 176.006 176.300 -0.377 0.000 1.050 244 D CA 0.341 54.101 54.000 -0.401 0.000 0.856 244 D CB 0.093 40.645 40.800 -0.414 0.000 0.922 244 D HN 0.522 nan 8.370 nan 0.000 0.518 245 F N 0.128 120.071 119.950 -0.013 0.000 2.706 245 F HA 0.114 4.641 4.527 -0.000 0.000 0.313 245 F C 2.122 178.005 175.800 0.138 0.000 1.096 245 F CA -0.473 57.560 58.000 0.056 0.000 1.219 245 F CB -0.391 38.699 39.000 0.149 0.000 1.051 245 F HN -0.214 nan 8.300 nan 0.000 0.568 246 S N 1.252 117.097 115.700 0.243 0.000 2.457 246 S HA -0.380 4.090 4.470 -0.001 0.000 0.269 246 S C 1.817 176.514 174.600 0.161 0.000 1.139 246 S CA 2.348 60.664 58.200 0.193 0.000 1.176 246 S CB -0.720 62.541 63.200 0.102 0.000 1.088 246 S HN 0.432 nan 8.310 nan 0.000 0.443 247 N N 1.917 120.692 118.700 0.125 0.000 2.080 247 N HA 0.102 4.842 4.740 -0.001 0.000 0.189 247 N C 0.997 176.551 175.510 0.073 0.000 1.036 247 N CA 1.342 54.441 53.050 0.081 0.000 0.846 247 N CB -0.815 37.707 38.487 0.058 0.000 1.015 247 N HN 0.550 nan 8.380 nan 0.000 0.423 248 G N -1.449 107.404 108.800 0.089 0.000 2.410 248 G HA2 0.536 4.496 3.960 -0.001 0.000 0.330 248 G HA3 0.536 4.496 3.960 -0.001 0.000 0.330 248 G C 0.244 175.175 174.900 0.052 0.000 1.142 248 G CA 0.043 45.176 45.100 0.055 0.000 0.902 248 G HN 0.430 nan 8.290 nan 0.000 0.491 249 G N -0.440 108.349 108.800 -0.018 0.000 2.915 249 G HA2 0.204 4.164 3.960 -0.001 0.000 0.337 249 G HA3 0.204 4.164 3.960 -0.001 0.000 0.337 249 G C -0.210 174.512 174.900 -0.296 0.000 1.477 249 G CA 0.049 45.072 45.100 -0.128 0.000 0.916 249 G HN 1.353 nan 8.290 nan 0.000 0.550 250 T N 0.507 114.664 114.554 -0.660 0.000 2.921 250 T HA 0.568 4.917 4.350 -0.001 0.000 0.297 250 T C -0.093 174.013 174.700 -0.991 0.000 1.013 250 T CA -0.436 61.263 62.100 -0.668 0.000 0.990 250 T CB 2.018 70.508 68.868 -0.630 0.000 1.023 250 T HN 0.809 nan 8.240 nan 0.000 0.447 251 Q N 1.429 120.888 119.800 -0.569 0.000 2.222 251 Q HA 0.564 4.904 4.340 -0.001 0.000 0.252 251 Q C -1.649 174.098 176.000 -0.421 0.000 0.926 251 Q CA -0.595 55.026 55.803 -0.302 0.000 0.899 251 Q CB 0.855 29.575 28.738 -0.031 0.000 1.250 251 Q HN 0.667 nan 8.270 nan 0.000 0.441 252 Y N 1.652 121.810 120.300 -0.236 0.000 2.391 252 Y HA 0.405 4.955 4.550 -0.001 0.000 0.341 252 Y C -1.058 174.724 175.900 -0.197 0.000 0.965 252 Y CA -0.549 57.492 58.100 -0.098 0.000 1.067 252 Y CB 1.275 39.707 38.460 -0.048 0.000 1.199 252 Y HN 0.595 nan 8.280 nan 0.000 0.450 253 Y N 0.178 120.616 120.300 0.231 0.000 2.699 253 Y HA 0.396 4.945 4.550 -0.001 0.000 0.326 253 Y C -0.671 175.436 175.900 0.345 0.000 1.141 253 Y CA -1.365 56.850 58.100 0.191 0.000 1.246 253 Y CB 1.758 40.251 38.460 0.056 0.000 1.426 253 Y HN 0.594 nan 8.280 nan 0.000 0.559 254 W N 1.557 123.005 121.300 0.247 0.000 2.554 254 W HA 0.750 5.410 4.660 -0.001 0.000 0.324 254 W C -1.617 174.921 176.519 0.033 0.000 1.018 254 W CA -1.082 56.351 57.345 0.147 0.000 1.243 254 W CB 1.430 30.959 29.460 0.114 0.000 1.345 254 W HN 0.595 nan 8.180 nan 0.000 0.441 255 A N 3.538 125.996 122.820 -0.603 0.000 2.303 255 A HA 0.694 5.014 4.320 -0.001 0.000 0.317 255 A C 0.378 177.207 177.584 -1.258 0.000 1.149 255 A CA 0.210 51.752 52.037 -0.824 0.000 0.822 255 A CB 1.183 19.463 19.000 -1.199 0.000 1.131 255 A HN 0.849 nan 8.150 nan 0.000 0.493 256 G N 0.896 109.202 108.800 -0.823 0.000 2.756 256 G HA2 0.366 4.326 3.960 -0.001 0.000 0.203 256 G HA3 0.366 4.326 3.960 -0.001 0.000 0.203 256 G C 0.957 175.607 174.900 -0.416 0.000 2.015 256 G CA 0.492 45.188 45.100 -0.675 0.000 0.835 256 G HN 1.289 nan 8.290 nan 0.000 0.648 257 G N -0.085 108.598 108.800 -0.195 0.000 3.327 257 G HA2 0.259 4.219 3.960 -0.001 0.000 0.240 257 G HA3 0.259 4.219 3.960 -0.001 0.000 0.240 257 G C 0.178 174.987 174.900 -0.151 0.000 1.222 257 G CA -0.058 44.956 45.100 -0.142 0.000 0.871 257 G HN 0.356 nan 8.290 nan 0.000 0.525 258 N N -0.186 118.377 118.700 -0.228 0.000 2.732 258 N HA 0.273 5.012 4.740 -0.001 0.000 0.247 258 N C 0.884 176.228 175.510 -0.276 0.000 1.305 258 N CA -0.020 52.916 53.050 -0.190 0.000 0.762 258 N CB 0.822 39.238 38.487 -0.118 0.000 1.361 258 N HN -0.045 nan 8.380 nan 0.000 0.545 259 A N 1.783 124.419 122.820 -0.306 0.000 2.234 259 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 259 A C 1.185 178.665 177.584 -0.173 0.000 1.167 259 A CA 1.026 52.843 52.037 -0.367 0.000 0.698 259 A CB -0.130 18.772 19.000 -0.162 0.000 0.779 259 A HN 0.573 nan 8.150 nan 0.000 0.475 260 N N -0.427 118.203 118.700 -0.117 0.000 2.280 260 N HA 0.019 4.759 4.740 -0.001 0.000 0.192 260 N C -0.015 175.463 175.510 -0.054 0.000 1.109 260 N CA 0.242 53.254 53.050 -0.062 0.000 0.855 260 N CB 0.088 38.550 38.487 -0.041 0.000 0.974 260 N HN 0.437 nan 8.380 nan 0.000 0.482 261 N N 0.626 119.281 118.700 -0.075 0.000 2.679 261 N HA 0.180 4.920 4.740 -0.001 0.000 0.302 261 N C -1.254 174.256 175.510 -0.000 0.000 1.941 261 N CA -0.261 52.772 53.050 -0.028 0.000 0.875 261 N CB 0.021 38.495 38.487 -0.023 0.000 1.278 261 N HN -0.138 nan 8.380 nan 0.000 0.490 262 L N 0.882 122.123 121.223 0.029 0.000 2.439 262 L HA 0.356 4.695 4.340 -0.001 0.000 0.269 262 L C 0.368 177.406 176.870 0.280 0.000 1.179 262 L CA 0.586 55.483 54.840 0.096 0.000 0.828 262 L CB 0.430 42.541 42.059 0.086 0.000 1.106 262 L HN 0.177 nan 8.230 nan 0.000 0.467 263 K N 1.321 121.908 120.400 0.312 0.000 2.469 263 K HA 0.409 4.729 4.320 -0.001 0.000 0.254 263 K C -1.123 175.683 176.600 0.343 0.000 0.939 263 K CA -0.781 55.723 56.287 0.361 0.000 0.812 263 K CB 1.618 34.302 32.500 0.307 0.000 1.301 263 K HN 0.404 nan 8.250 nan 0.000 0.433 264 N N 2.637 121.490 118.700 0.254 0.000 2.476 264 N HA 0.312 5.051 4.740 -0.001 0.000 0.257 264 N C -2.156 173.425 175.510 0.119 0.000 0.970 264 N CA -2.084 51.026 53.050 0.101 0.000 0.938 264 N CB 1.239 39.718 38.487 -0.013 0.000 1.144 264 N HN 0.282 nan 8.380 nan 0.000 0.500 265 P HA 0.245 nan 4.420 nan 0.000 0.262 265 P C -0.400 177.018 177.300 0.197 0.000 1.304 265 P CA 0.041 63.225 63.100 0.139 0.000 0.859 265 P CB 0.344 32.165 31.700 0.203 0.000 1.310 266 I N 0.653 121.306 120.570 0.138 0.000 2.306 266 I HA 0.099 4.268 4.170 -0.001 0.000 0.288 266 I C 1.514 177.694 176.117 0.105 0.000 1.036 266 I CA 0.161 61.546 61.300 0.143 0.000 1.221 266 I CB 1.112 39.177 38.000 0.108 0.000 1.385 266 I HN -0.204 nan 8.210 nan 0.000 0.472 267 S N 2.852 118.618 115.700 0.109 0.000 2.368 267 S HA -0.032 4.437 4.470 -0.001 0.000 0.224 267 S C 0.671 175.316 174.600 0.074 0.000 1.029 267 S CA 0.905 59.155 58.200 0.084 0.000 0.988 267 S CB -0.223 63.019 63.200 0.071 0.000 0.838 267 S HN 0.764 nan 8.310 nan 0.000 0.462 268 S N -0.490 115.259 115.700 0.081 0.000 2.586 268 S HA 0.627 5.097 4.470 -0.001 0.000 0.277 268 S C -1.517 173.131 174.600 0.080 0.000 1.131 268 S CA -1.116 57.121 58.200 0.061 0.000 0.848 268 S CB 0.554 63.781 63.200 0.045 0.000 1.091 268 S HN 0.194 nan 8.310 nan 0.000 0.453 269 I N 1.923 122.534 120.570 0.069 0.000 2.608 269 I HA 0.752 4.922 4.170 -0.001 0.000 0.295 269 I C -0.499 175.681 176.117 0.106 0.000 1.049 269 I CA -0.672 60.707 61.300 0.132 0.000 1.063 269 I CB 2.263 40.375 38.000 0.187 0.000 1.248 269 I HN 0.817 nan 8.210 nan 0.000 0.424 270 S N 4.228 119.997 115.700 0.116 0.000 2.614 270 S HA 0.838 5.308 4.470 -0.001 0.000 0.275 270 S C -1.384 173.176 174.600 -0.067 0.000 1.161 270 S CA -0.417 57.791 58.200 0.012 0.000 0.969 270 S CB 1.713 64.898 63.200 -0.024 0.000 1.059 270 S HN 0.793 nan 8.310 nan 0.000 0.482 271 A N 3.848 126.560 122.820 -0.180 0.000 2.343 271 A HA 0.754 5.074 4.320 -0.001 0.000 0.308 271 A C -0.945 176.413 177.584 -0.377 0.000 1.092 271 A CA -0.619 51.110 52.037 -0.512 0.000 0.751 271 A CB 1.556 20.041 19.000 -0.857 0.000 1.203 271 A HN 0.936 nan 8.150 nan 0.000 0.452 272 V N 3.571 123.259 119.914 -0.376 0.000 2.333 272 V HA 0.256 4.376 4.120 -0.001 0.000 0.274 272 V C -0.790 175.170 176.094 -0.223 0.000 1.028 272 V CA -0.274 61.851 62.300 -0.291 0.000 0.851 272 V CB 0.663 32.352 31.823 -0.223 0.000 1.000 272 V HN 0.779 nan 8.190 nan 0.000 0.456 273 Y N 4.469 124.566 120.300 -0.339 0.000 2.328 273 Y HA 0.506 5.056 4.550 -0.001 0.000 0.337 273 Y C -0.110 175.696 175.900 -0.157 0.000 1.008 273 Y CA -1.006 56.971 58.100 -0.205 0.000 1.129 273 Y CB 1.323 39.715 38.460 -0.114 0.000 1.185 273 Y HN 0.631 nan 8.280 nan 0.000 0.476 274 D N 3.775 123.798 120.400 -0.627 0.000 2.317 274 D HA 0.094 4.733 4.640 -0.001 0.000 0.234 274 D C 0.745 176.494 176.300 -0.917 0.000 1.112 274 D CA 0.181 53.831 54.000 -0.585 0.000 0.840 274 D CB 1.555 42.175 40.800 -0.300 0.000 1.078 274 D HN 0.780 nan 8.370 nan 0.000 0.486 275 S N 2.803 118.065 115.700 -0.730 0.000 2.423 275 S HA -0.127 4.343 4.470 -0.001 0.000 0.231 275 S C 1.893 176.384 174.600 -0.181 0.000 1.014 275 S CA 0.754 58.695 58.200 -0.431 0.000 0.965 275 S CB -0.013 63.154 63.200 -0.055 0.000 0.785 275 S HN 0.450 nan 8.310 nan 0.000 0.495 276 A N 2.040 124.763 122.820 -0.162 0.000 1.929 276 A HA 0.019 4.338 4.320 -0.001 0.000 0.216 276 A C 2.500 180.049 177.584 -0.059 0.000 1.176 276 A CA 1.880 53.870 52.037 -0.079 0.000 0.628 276 A CB -1.119 17.840 19.000 -0.067 0.000 0.816 276 A HN 0.743 nan 8.150 nan 0.000 0.444 277 T N -5.927 108.574 114.554 -0.088 0.000 2.990 277 T HA 0.424 4.774 4.350 -0.001 0.000 0.249 277 T C 1.471 176.176 174.700 0.009 0.000 1.039 277 T CA 1.145 63.224 62.100 -0.034 0.000 1.036 277 T CB 0.366 69.215 68.868 -0.033 0.000 0.994 277 T HN 1.688 nan 8.240 nan 0.000 0.489 278 G N 1.632 110.416 108.800 -0.027 0.000 2.176 278 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.253 278 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.253 278 G C -0.012 175.006 174.900 0.198 0.000 0.979 278 G CA 0.230 45.433 45.100 0.171 0.000 0.641 278 G HN 0.827 nan 8.290 nan 0.000 0.530 279 K N 0.637 121.069 120.400 0.053 0.000 2.412 279 K HA 0.505 4.824 4.320 -0.001 0.000 0.281 279 K C 0.161 176.795 176.600 0.056 0.000 1.027 279 K CA -0.131 56.198 56.287 0.071 0.000 0.989 279 K CB 0.081 32.586 32.500 0.008 0.000 0.935 279 K HN 0.301 nan 8.250 nan 0.000 0.475 280 I N 2.563 123.198 120.570 0.109 0.000 2.433 280 I HA 0.136 4.306 4.170 -0.001 0.000 0.292 280 I C -0.471 175.572 176.117 -0.123 0.000 1.001 280 I CA -0.666 60.611 61.300 -0.037 0.000 1.119 280 I CB 2.157 40.139 38.000 -0.030 0.000 1.289 280 I HN 0.471 nan 8.210 nan 0.000 0.438 281 S N 4.975 120.502 115.700 -0.290 0.000 2.474 281 S HA 0.437 4.907 4.470 -0.001 0.000 0.321 281 S C -1.113 173.231 174.600 -0.427 0.000 1.080 281 S CA -0.587 57.468 58.200 -0.242 0.000 1.106 281 S CB 0.591 63.699 63.200 -0.155 0.000 0.984 281 S HN 0.335 nan 8.310 nan 0.000 0.464 282 W N 1.667 122.688 121.300 -0.465 0.000 2.448 282 W HA 0.573 5.233 4.660 -0.000 0.000 0.339 282 W C 0.296 176.556 176.519 -0.433 0.000 1.124 282 W CA -0.426 56.580 57.345 -0.565 0.000 1.262 282 W CB 1.071 29.789 29.460 -1.236 0.000 1.251 282 W HN 0.293 nan 8.180 nan 0.000 0.597 283 T N 1.812 116.367 114.554 0.002 0.000 3.011 283 T HA 0.437 4.787 4.350 -0.001 0.000 0.303 283 T C -1.301 173.470 174.700 0.118 0.000 0.997 283 T CA -0.595 61.526 62.100 0.035 0.000 1.007 283 T CB 1.135 70.009 68.868 0.010 0.000 1.017 283 T HN 0.094 nan 8.240 nan 0.000 0.443 284 V N 3.595 123.601 119.914 0.153 0.000 2.459 284 V HA 0.472 4.591 4.120 -0.001 0.000 0.295 284 V C -0.286 175.909 176.094 0.168 0.000 1.029 284 V CA -0.842 61.562 62.300 0.173 0.000 0.874 284 V CB 1.864 33.805 31.823 0.198 0.000 0.985 284 V HN 0.725 nan 8.190 nan 0.000 0.438 285 E N 3.818 124.113 120.200 0.157 0.000 2.063 285 E HA 0.252 4.602 4.350 -0.001 0.000 0.265 285 E C -1.303 175.428 176.600 0.218 0.000 0.919 285 E CA -0.506 55.990 56.400 0.161 0.000 0.756 285 E CB 1.516 31.279 29.700 0.106 0.000 1.120 285 E HN 0.565 nan 8.360 nan 0.000 0.414 286 Y N 2.375 122.735 120.300 0.100 0.000 2.326 286 Y HA 0.269 4.819 4.550 -0.001 0.000 0.337 286 Y C -0.540 175.407 175.900 0.078 0.000 1.023 286 Y CA -1.275 56.882 58.100 0.095 0.000 1.143 286 Y CB 0.933 39.469 38.460 0.128 0.000 1.183 286 Y HN 0.222 nan 8.280 nan 0.000 0.485 287 D N 8.524 128.864 120.400 -0.099 0.000 2.404 287 D HA 0.347 4.986 4.640 -0.001 0.000 0.267 287 D C -2.315 173.794 176.300 -0.317 0.000 1.194 287 D CA -2.144 51.730 54.000 -0.211 0.000 0.910 287 D CB 1.349 42.110 40.800 -0.064 0.000 1.090 287 D HN 0.325 nan 8.370 nan 0.000 0.511 288 P HA 0.014 nan 4.420 nan 0.000 0.249 288 P C 1.270 178.450 177.300 -0.199 0.000 1.229 288 P CA 0.168 63.022 63.100 -0.410 0.000 0.788 288 P CB 0.403 31.764 31.700 -0.565 0.000 1.072 289 T N 0.002 114.456 114.554 -0.167 0.000 2.760 289 T HA -0.124 4.225 4.350 -0.001 0.000 0.269 289 T C 1.547 176.218 174.700 -0.049 0.000 1.047 289 T CA 2.250 64.292 62.100 -0.096 0.000 1.139 289 T CB -0.589 68.224 68.868 -0.090 0.000 0.855 289 T HN 0.259 nan 8.240 nan 0.000 0.471 290 T N 0.901 115.438 114.554 -0.029 0.000 2.976 290 T HA 0.156 4.506 4.350 -0.001 0.000 0.257 290 T C 1.886 176.608 174.700 0.038 0.000 1.051 290 T CA 0.358 62.467 62.100 0.015 0.000 1.141 290 T CB -0.163 68.731 68.868 0.042 0.000 0.881 290 T HN 0.229 nan 8.240 nan 0.000 0.461 291 I N 1.310 121.903 120.570 0.039 0.000 2.163 291 I HA -0.053 4.117 4.170 -0.001 0.000 0.243 291 I C 1.222 177.370 176.117 0.053 0.000 1.085 291 I CA 1.399 62.747 61.300 0.080 0.000 1.347 291 I CB -0.396 37.635 38.000 0.050 0.000 1.044 291 I HN 0.155 nan 8.210 nan 0.000 0.408 292 L N 0.855 122.075 121.223 -0.004 0.000 2.990 292 L HA 0.154 4.493 4.340 -0.001 0.000 0.231 292 L C 1.589 178.455 176.870 -0.005 0.000 1.341 292 L CA -0.073 54.763 54.840 -0.007 0.000 1.208 292 L CB -0.410 41.624 42.059 -0.041 0.000 1.571 292 L HN 0.149 nan 8.230 nan 0.000 0.453 293 K N 0.149 120.555 120.400 0.010 0.000 2.059 293 K HA -0.143 4.177 4.320 -0.001 0.000 0.212 293 K C 1.229 177.833 176.600 0.006 0.000 1.050 293 K CA 0.894 57.186 56.287 0.008 0.000 0.927 293 K CB 0.006 32.517 32.500 0.020 0.000 0.714 293 K HN 0.311 nan 8.250 nan 0.000 0.447 294 S N 0.709 116.416 115.700 0.013 0.000 2.558 294 S HA -0.001 4.469 4.470 -0.001 0.000 0.293 294 S C -1.507 173.097 174.600 0.006 0.000 1.292 294 S CA -1.186 57.021 58.200 0.012 0.000 1.063 294 S CB 0.806 64.017 63.200 0.018 0.000 0.831 294 S HN 0.096 nan 8.310 nan 0.000 0.499 295 P HA 0.070 nan 4.420 nan 0.000 0.229 295 P C 0.873 178.175 177.300 0.004 0.000 1.160 295 P CA 0.627 63.728 63.100 0.003 0.000 0.777 295 P CB -0.096 31.606 31.700 0.003 0.000 0.814 296 A N -0.298 122.527 122.820 0.008 0.000 2.178 296 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 296 A C 1.853 179.443 177.584 0.009 0.000 1.157 296 A CA 0.998 53.041 52.037 0.009 0.000 0.689 296 A CB -1.055 17.953 19.000 0.013 0.000 0.787 296 A HN 0.092 nan 8.150 nan 0.000 0.465 297 L N -0.875 120.352 121.223 0.006 0.000 2.529 297 L HA 0.123 4.463 4.340 -0.001 0.000 0.223 297 L C 1.953 178.824 176.870 0.000 0.000 1.113 297 L CA 1.069 55.912 54.840 0.004 0.000 0.861 297 L CB -0.541 41.519 42.059 0.002 0.000 1.012 297 L HN 0.303 nan 8.230 nan 0.000 0.461 298 K N -0.366 120.033 120.400 -0.001 0.000 2.152 298 K HA -0.156 4.164 4.320 -0.001 0.000 0.206 298 K C 1.766 178.364 176.600 -0.004 0.000 1.048 298 K CA 1.851 58.136 56.287 -0.005 0.000 0.933 298 K CB -0.214 32.283 32.500 -0.005 0.000 0.721 298 K HN 0.477 nan 8.250 nan 0.000 0.447 299 T N -1.099 113.454 114.554 -0.001 0.000 3.113 299 T HA 0.131 4.481 4.350 -0.001 0.000 0.256 299 T C 0.885 175.585 174.700 -0.001 0.000 1.131 299 T CA -0.048 62.052 62.100 -0.000 0.000 1.074 299 T CB -0.097 68.773 68.868 0.003 0.000 0.944 299 T HN -0.060 nan 8.240 nan 0.000 0.516 300 L N 0.719 121.941 121.223 -0.001 0.000 2.466 300 L HA 0.420 4.759 4.340 -0.001 0.000 0.257 300 L C 0.469 177.330 176.870 -0.014 0.000 1.189 300 L CA -0.653 54.187 54.840 0.000 0.000 0.813 300 L CB 0.648 42.710 42.059 0.006 0.000 1.118 300 L HN 0.011 nan 8.230 nan 0.000 0.471 301 K N 1.120 121.507 120.400 -0.022 0.000 2.423 301 K HA 0.213 4.533 4.320 -0.001 0.000 0.234 301 K C -0.512 176.015 176.600 -0.120 0.000 1.051 301 K CA -0.328 55.916 56.287 -0.071 0.000 1.021 301 K CB 0.898 33.357 32.500 -0.069 0.000 1.474 301 K HN 0.614 nan 8.250 nan 0.000 0.474 302 T N -0.866 113.627 114.554 -0.102 0.000 2.909 302 T HA 0.310 4.660 4.350 -0.001 0.000 0.289 302 T C -0.198 174.408 174.700 -0.155 0.000 1.005 302 T CA -0.364 61.702 62.100 -0.058 0.000 1.084 302 T CB 0.606 69.480 68.868 0.009 0.000 0.975 302 T HN 0.204 nan 8.240 nan 0.000 0.509 303 Y N 0.313 120.638 120.300 0.042 0.000 2.409 303 Y HA 0.513 5.062 4.550 -0.000 0.000 0.339 303 Y C 0.931 176.867 175.900 0.059 0.000 1.033 303 Y CA -0.686 57.464 58.100 0.082 0.000 1.094 303 Y CB 2.404 40.980 38.460 0.194 0.000 1.210 303 Y HN 0.758 nan 8.280 nan 0.000 0.456 304 T N 1.595 116.269 114.554 0.200 0.000 2.918 304 T HA 0.765 5.114 4.350 -0.001 0.000 0.286 304 T C -0.230 174.637 174.700 0.279 0.000 1.026 304 T CA -0.767 61.416 62.100 0.138 0.000 1.031 304 T CB 1.562 70.312 68.868 -0.196 0.000 1.046 304 T HN 0.869 nan 8.240 nan 0.000 0.479 305 G N 0.549 109.513 108.800 0.273 0.000 2.696 305 G HA2 0.645 4.605 3.960 -0.001 0.000 0.295 305 G HA3 0.645 4.605 3.960 -0.001 0.000 0.295 305 G C -2.026 172.911 174.900 0.062 0.000 1.398 305 G CA -0.506 44.728 45.100 0.223 0.000 0.920 305 G HN 0.665 nan 8.290 nan 0.000 0.492 306 I N 0.887 121.475 120.570 0.030 0.000 2.439 306 I HA 0.556 4.726 4.170 -0.001 0.000 0.285 306 I C -1.371 174.743 176.117 -0.005 0.000 1.021 306 I CA -1.455 59.829 61.300 -0.026 0.000 1.091 306 I CB 1.498 39.469 38.000 -0.047 0.000 1.242 306 I HN 0.538 nan 8.210 nan 0.000 0.439 307 Y N 8.005 128.201 120.300 -0.174 0.000 2.313 307 Y HA 0.761 5.310 4.550 -0.001 0.000 0.332 307 Y C -1.002 174.760 175.900 -0.230 0.000 1.071 307 Y CA -0.423 57.532 58.100 -0.241 0.000 1.169 307 Y CB 0.811 39.066 38.460 -0.343 0.000 1.192 307 Y HN 0.467 nan 8.280 nan 0.000 0.487 308 I N 5.855 125.960 120.570 -0.777 0.000 2.619 308 I HA 0.267 4.437 4.170 -0.001 0.000 0.292 308 I C -1.571 174.088 176.117 -0.763 0.000 1.100 308 I CA -0.905 59.992 61.300 -0.671 0.000 1.043 308 I CB 2.151 39.767 38.000 -0.640 0.000 1.239 308 I HN 0.559 nan 8.210 nan 0.000 0.420 309 D N 3.498 123.586 120.400 -0.520 0.000 2.620 309 D HA 0.307 4.947 4.640 -0.001 0.000 0.252 309 D C 0.186 176.374 176.300 -0.187 0.000 1.207 309 D CA -0.305 53.495 54.000 -0.334 0.000 0.884 309 D CB 1.791 42.480 40.800 -0.185 0.000 1.262 309 D HN 0.632 nan 8.370 nan 0.000 0.552 310 T N -0.372 114.103 114.554 -0.132 0.000 3.174 310 T HA 0.104 4.454 4.350 -0.001 0.000 0.269 310 T C 1.375 176.064 174.700 -0.018 0.000 1.017 310 T CA 0.271 62.334 62.100 -0.061 0.000 0.899 310 T CB -0.105 68.740 68.868 -0.039 0.000 1.077 310 T HN 0.195 nan 8.240 nan 0.000 0.552 311 S N 0.873 116.558 115.700 -0.024 0.000 2.470 311 S HA 0.011 4.481 4.470 -0.001 0.000 0.225 311 S C 1.901 176.505 174.600 0.008 0.000 1.006 311 S CA 0.443 58.640 58.200 -0.005 0.000 0.934 311 S CB -0.567 62.631 63.200 -0.003 0.000 0.778 311 S HN 0.376 nan 8.310 nan 0.000 0.517 312 S N 1.237 116.943 115.700 0.009 0.000 2.522 312 S HA 0.138 4.608 4.470 -0.001 0.000 0.227 312 S C 0.188 174.804 174.600 0.028 0.000 0.986 312 S CA 0.228 58.438 58.200 0.017 0.000 0.929 312 S CB -0.230 62.980 63.200 0.016 0.000 0.769 312 S HN 0.574 nan 8.310 nan 0.000 0.529 313 D N 0.739 121.161 120.400 0.038 0.000 2.256 313 D HA 0.309 4.949 4.640 -0.001 0.000 0.240 313 D C 0.698 177.024 176.300 0.043 0.000 1.062 313 D CA -0.191 53.845 54.000 0.060 0.000 0.832 313 D CB 1.689 42.559 40.800 0.116 0.000 1.135 313 D HN 0.113 nan 8.370 nan 0.000 0.484 314 S N 2.657 118.371 115.700 0.023 0.000 2.527 314 S HA 0.012 4.482 4.470 -0.001 0.000 0.222 314 S C 1.214 175.800 174.600 -0.024 0.000 0.985 314 S CA 0.333 58.534 58.200 0.002 0.000 0.921 314 S CB 0.225 63.422 63.200 -0.006 0.000 0.772 314 S HN 0.391 nan 8.310 nan 0.000 0.529 315 K N -0.055 120.320 120.400 -0.041 0.000 2.361 315 K HA 0.346 4.666 4.320 -0.001 0.000 0.194 315 K C -0.360 176.186 176.600 -0.092 0.000 1.032 315 K CA -0.075 56.107 56.287 -0.175 0.000 1.048 315 K CB 0.174 32.443 32.500 -0.384 0.000 0.842 315 K HN 0.240 nan 8.250 nan 0.000 0.526 316 L N 1.486 122.769 121.223 0.100 0.000 2.296 316 L HA 0.213 4.553 4.340 -0.001 0.000 0.286 316 L C -0.121 176.822 176.870 0.121 0.000 1.023 316 L CA -0.323 54.649 54.840 0.220 0.000 0.812 316 L CB 1.481 43.721 42.059 0.302 0.000 1.223 316 L HN 0.012 nan 8.230 nan 0.000 0.421 317 S N 1.785 117.559 115.700 0.124 0.000 2.693 317 S HA 0.622 5.092 4.470 -0.001 0.000 0.276 317 S C 0.272 174.913 174.600 0.068 0.000 1.192 317 S CA -0.072 58.175 58.200 0.078 0.000 0.994 317 S CB 0.857 64.103 63.200 0.076 0.000 1.012 317 S HN 0.815 nan 8.310 nan 0.000 0.550 318 T N -0.398 114.179 114.554 0.039 0.000 2.791 318 T HA 0.372 4.722 4.350 -0.001 0.000 0.323 318 T C -2.447 172.265 174.700 0.019 0.000 1.082 318 T CA -1.001 61.107 62.100 0.015 0.000 1.084 318 T CB -0.535 68.347 68.868 0.023 0.000 0.992 318 T HN 0.641 nan 8.240 nan 0.000 0.547 319 P HA 0.344 nan 4.420 nan 0.000 0.281 319 P C -0.306 176.963 177.300 -0.052 0.000 1.249 319 P CA -0.421 62.649 63.100 -0.049 0.000 0.810 319 P CB 1.115 32.630 31.700 -0.309 0.000 1.008 320 T N -2.568 112.005 114.554 0.031 0.000 2.926 320 T HA 0.372 4.722 4.350 -0.001 0.000 0.289 320 T C 0.337 175.059 174.700 0.038 0.000 1.054 320 T CA -0.728 61.387 62.100 0.026 0.000 1.015 320 T CB 0.409 69.309 68.868 0.053 0.000 1.167 320 T HN 0.425 nan 8.240 nan 0.000 0.526 321 N N -0.198 118.520 118.700 0.030 0.000 2.714 321 N HA -0.150 4.590 4.740 -0.001 0.000 0.252 321 N C -0.571 174.970 175.510 0.051 0.000 1.014 321 N CA 0.505 53.581 53.050 0.043 0.000 0.735 321 N CB -1.640 36.879 38.487 0.054 0.000 0.924 321 N HN 0.665 nan 8.380 nan 0.000 0.540 322 V N 1.892 121.800 119.914 -0.010 0.000 2.439 322 V HA 0.248 4.368 4.120 -0.001 0.000 0.271 322 V C 0.928 177.045 176.094 0.039 0.000 1.040 322 V CA 0.046 62.327 62.300 -0.030 0.000 1.002 322 V CB 0.510 32.122 31.823 -0.352 0.000 1.000 322 V HN 0.219 nan 8.190 nan 0.000 0.477 323 L N 6.158 127.435 121.223 0.090 0.000 2.354 323 L HA 0.677 5.017 4.340 -0.001 0.000 0.264 323 L C -0.593 176.342 176.870 0.108 0.000 1.008 323 L CA -0.668 54.225 54.840 0.089 0.000 0.819 323 L CB 2.513 44.620 42.059 0.081 0.000 1.339 323 L HN 0.411 nan 8.230 nan 0.000 0.420 324 I N 1.456 122.087 120.570 0.103 0.000 2.465 324 I HA 0.249 4.418 4.170 -0.001 0.000 0.291 324 I C -0.513 175.677 176.117 0.122 0.000 1.014 324 I CA -0.490 60.879 61.300 0.116 0.000 1.093 324 I CB 1.867 39.920 38.000 0.089 0.000 1.267 324 I HN 0.683 nan 8.210 nan 0.000 0.431 325 D N 4.876 125.365 120.400 0.149 0.000 2.792 325 D HA -0.215 4.425 4.640 -0.001 0.000 0.231 325 D C 1.181 177.538 176.300 0.094 0.000 1.160 325 D CA 1.578 55.660 54.000 0.137 0.000 0.697 325 D CB -0.990 39.915 40.800 0.175 0.000 1.070 325 D HN 1.174 nan 8.370 nan 0.000 0.426 326 G N -1.464 107.386 108.800 0.083 0.000 2.184 326 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.264 326 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.264 326 G C 0.408 175.345 174.900 0.062 0.000 0.975 326 G CA 0.885 46.024 45.100 0.064 0.000 0.642 326 G HN 1.171 nan 8.290 nan 0.000 0.536 327 A N -0.354 122.509 122.820 0.071 0.000 2.311 327 A HA 1.011 5.331 4.320 -0.001 0.000 0.334 327 A C 0.734 178.361 177.584 0.071 0.000 1.139 327 A CA 0.684 52.761 52.037 0.067 0.000 0.830 327 A CB 1.134 20.176 19.000 0.071 0.000 1.234 327 A HN 1.991 nan 8.150 nan 0.000 0.483 328 A N 0.392 123.252 122.820 0.067 0.000 2.366 328 A HA 0.617 4.937 4.320 -0.001 0.000 0.250 328 A C 0.672 178.307 177.584 0.084 0.000 1.099 328 A CA 0.641 52.720 52.037 0.070 0.000 0.794 328 A CB -0.234 18.802 19.000 0.060 0.000 1.056 328 A HN 1.790 nan 8.150 nan 0.000 0.499 329 T N -0.667 113.941 114.554 0.090 0.000 2.903 329 T HA 0.571 4.920 4.350 -0.001 0.000 0.299 329 T C -0.850 173.902 174.700 0.086 0.000 1.093 329 T CA -1.129 61.033 62.100 0.103 0.000 1.002 329 T CB 1.291 70.243 68.868 0.141 0.000 1.127 329 T HN 0.521 nan 8.240 nan 0.000 0.488 330 N N 2.923 121.650 118.700 0.045 0.000 2.430 330 N HA 0.447 5.186 4.740 -0.001 0.000 0.292 330 N C -2.715 172.755 175.510 -0.066 0.000 1.051 330 N CA -1.550 51.499 53.050 -0.002 0.000 0.917 330 N CB 1.728 40.198 38.487 -0.028 0.000 1.164 330 N HN 0.519 nan 8.380 nan 0.000 0.484 331 P HA 0.162 nan 4.420 nan 0.000 0.280 331 P C -0.569 176.594 177.300 -0.230 0.000 1.244 331 P CA -0.254 62.666 63.100 -0.299 0.000 0.784 331 P CB 1.094 32.647 31.700 -0.246 0.000 0.913 332 V N 3.748 123.496 119.914 -0.277 0.000 2.459 332 V HA 0.394 4.514 4.120 -0.001 0.000 0.295 332 V C 0.914 176.975 176.094 -0.055 0.000 1.029 332 V CA -0.285 61.925 62.300 -0.150 0.000 0.874 332 V CB 1.605 33.308 31.823 -0.201 0.000 0.985 332 V HN 0.735 nan 8.190 nan 0.000 0.438 333 T N 0.970 115.500 114.554 -0.041 0.000 2.943 333 T HA 0.356 4.706 4.350 -0.001 0.000 0.284 333 T C 0.126 174.663 174.700 -0.273 0.000 1.015 333 T CA -0.785 61.281 62.100 -0.057 0.000 1.042 333 T CB 1.191 70.017 68.868 -0.070 0.000 1.055 333 T HN 0.484 nan 8.240 nan 0.000 0.500 334 N N 1.311 119.646 118.700 -0.608 0.000 2.417 334 N HA 0.002 4.742 4.740 -0.001 0.000 0.272 334 N C -0.011 175.159 175.510 -0.566 0.000 1.304 334 N CA -0.553 51.774 53.050 -1.205 0.000 0.906 334 N CB -0.353 37.680 38.487 -0.757 0.000 1.135 334 N HN 0.736 nan 8.380 nan 0.000 0.483 335 F N 2.639 122.188 119.950 -0.668 0.000 2.668 335 F HA 0.372 4.899 4.527 -0.001 0.000 0.301 335 F C -0.076 175.443 175.800 -0.470 0.000 1.106 335 F CA -0.658 57.062 58.000 -0.466 0.000 1.289 335 F CB -0.300 38.456 39.000 -0.408 0.000 1.006 335 F HN 0.223 nan 8.300 nan 0.000 0.535 336 Y N 1.091 121.052 120.300 -0.565 0.000 2.458 336 Y HA 0.406 4.956 4.550 -0.001 0.000 0.254 336 Y C 2.000 177.790 175.900 -0.184 0.000 1.120 336 Y CA -0.219 57.676 58.100 -0.341 0.000 1.282 336 Y CB 0.131 38.363 38.460 -0.379 0.000 1.109 336 Y HN 0.267 nan 8.280 nan 0.000 0.526 337 G N 1.823 110.587 108.800 -0.061 0.000 2.273 337 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.280 337 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.280 337 G C 0.554 175.445 174.900 -0.014 0.000 1.047 337 G CA 0.675 45.755 45.100 -0.035 0.000 0.869 337 G HN 0.551 nan 8.290 nan 0.000 0.502 338 N N -0.239 118.454 118.700 -0.012 0.000 2.268 338 N HA 0.369 5.109 4.740 -0.001 0.000 0.204 338 N C 1.693 177.200 175.510 -0.004 0.000 1.124 338 N CA 0.527 53.569 53.050 -0.013 0.000 0.838 338 N CB -0.099 38.369 38.487 -0.032 0.000 0.994 338 N HN 1.502 nan 8.380 nan 0.000 0.489 339 G N -0.513 108.286 108.800 -0.001 0.000 2.189 339 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.267 339 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.267 339 G C -0.135 174.788 174.900 0.038 0.000 0.975 339 G CA 0.503 45.609 45.100 0.010 0.000 0.644 339 G HN 0.453 nan 8.290 nan 0.000 0.537 340 S N 0.978 116.721 115.700 0.072 0.000 2.525 340 S HA 0.376 4.846 4.470 -0.001 0.000 0.285 340 S C 0.786 175.492 174.600 0.176 0.000 1.283 340 S CA 0.350 58.637 58.200 0.145 0.000 1.072 340 S CB 1.084 64.428 63.200 0.240 0.000 0.867 340 S HN 0.576 nan 8.310 nan 0.000 0.492 341 K N 1.518 121.999 120.400 0.135 0.000 2.209 341 K HA 0.695 5.014 4.320 -0.001 0.000 0.238 341 K C 0.687 177.353 176.600 0.110 0.000 1.028 341 K CA -0.101 56.244 56.287 0.096 0.000 0.935 341 K CB 0.570 33.094 32.500 0.041 0.000 1.162 341 K HN 0.848 nan 8.250 nan 0.000 0.485 342 G N 0.054 108.865 108.800 0.018 0.000 2.712 342 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.686 342 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.686 342 G C -0.934 173.881 174.900 -0.142 0.000 1.321 342 G CA -0.936 44.068 45.100 -0.160 0.000 0.813 342 G HN 0.428 nan 8.290 nan 0.000 0.599 343 I N -0.170 120.143 120.570 -0.429 0.000 2.686 343 I HA 0.475 4.645 4.170 -0.001 0.000 0.295 343 I C -0.230 175.558 176.117 -0.547 0.000 1.114 343 I CA -0.952 60.142 61.300 -0.342 0.000 1.038 343 I CB 2.341 40.037 38.000 -0.506 0.000 1.238 343 I HN 0.643 nan 8.210 nan 0.000 0.420 344 E N 3.810 123.773 120.200 -0.395 0.000 2.167 344 E HA 0.332 4.682 4.350 -0.001 0.000 0.284 344 E C -1.724 174.540 176.600 -0.559 0.000 1.016 344 E CA -0.264 55.921 56.400 -0.359 0.000 0.817 344 E CB 0.712 30.232 29.700 -0.301 0.000 1.080 344 E HN 0.274 nan 8.360 nan 0.000 0.397 345 Y N 3.325 123.500 120.300 -0.209 0.000 2.404 345 Y HA 0.358 4.908 4.550 -0.000 0.000 0.344 345 Y C -0.152 175.661 175.900 -0.144 0.000 0.970 345 Y CA -0.798 57.205 58.100 -0.163 0.000 1.180 345 Y CB 0.895 39.263 38.460 -0.153 0.000 1.138 345 Y HN 0.217 nan 8.280 nan 0.000 0.510 346 V N 3.037 122.905 119.914 -0.077 0.000 2.713 346 V HA 0.358 4.478 4.120 -0.001 0.000 0.307 346 V C -0.040 176.104 176.094 0.084 0.000 1.052 346 V CA -1.109 61.155 62.300 -0.061 0.000 0.967 346 V CB 2.022 33.675 31.823 -0.284 0.000 1.019 346 V HN 0.858 nan 8.190 nan 0.000 0.459 347 S N 3.087 118.904 115.700 0.195 0.000 2.572 347 S HA 0.226 4.695 4.470 -0.001 0.000 0.279 347 S C 0.697 175.455 174.600 0.263 0.000 1.341 347 S CA -0.442 57.881 58.200 0.206 0.000 1.043 347 S CB 0.747 64.056 63.200 0.183 0.000 0.887 347 S HN 0.686 nan 8.310 nan 0.000 0.516 348 K N 1.707 122.216 120.400 0.182 0.000 2.103 348 K HA 0.054 4.374 4.320 -0.001 0.000 0.204 348 K C 1.156 177.891 176.600 0.225 0.000 1.052 348 K CA 0.966 57.362 56.287 0.181 0.000 0.945 348 K CB -0.359 32.207 32.500 0.110 0.000 0.722 348 K HN 0.802 nan 8.250 nan 0.000 0.443 349 G N 0.656 109.542 108.800 0.144 0.000 2.461 349 G HA2 0.310 4.269 3.960 -0.001 0.000 0.329 349 G HA3 0.310 4.269 3.960 -0.001 0.000 0.329 349 G C -0.317 174.520 174.900 -0.104 0.000 1.170 349 G CA -0.530 44.598 45.100 0.046 0.000 0.935 349 G HN 0.126 nan 8.290 nan 0.000 0.492 350 T N -2.228 112.178 114.554 -0.247 0.000 2.897 350 T HA 0.696 5.046 4.350 -0.001 0.000 0.278 350 T C -0.163 174.449 174.700 -0.147 0.000 0.981 350 T CA -0.547 61.314 62.100 -0.398 0.000 0.973 350 T CB 1.773 70.335 68.868 -0.510 0.000 1.092 350 T HN 0.366 nan 8.240 nan 0.000 0.543 351 T N 1.256 115.746 114.554 -0.107 0.000 2.840 351 T HA 0.391 4.740 4.350 -0.001 0.000 0.287 351 T C -0.335 174.354 174.700 -0.018 0.000 0.991 351 T CA -0.747 61.354 62.100 0.002 0.000 0.964 351 T CB 1.274 70.221 68.868 0.132 0.000 0.954 351 T HN 0.615 nan 8.240 nan 0.000 0.438 352 K N 2.888 123.278 120.400 -0.016 0.000 2.395 352 K HA 0.390 4.709 4.320 -0.001 0.000 0.283 352 K C 1.046 177.639 176.600 -0.011 0.000 1.068 352 K CA 0.857 57.134 56.287 -0.017 0.000 1.039 352 K CB -0.327 32.164 32.500 -0.014 0.000 0.924 352 K HN 0.964 nan 8.250 nan 0.000 0.468 353 G N 1.447 110.241 108.800 -0.011 0.000 2.632 353 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.224 353 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.224 353 G C -0.970 173.928 174.900 -0.002 0.000 1.341 353 G CA -0.549 44.545 45.100 -0.009 0.000 0.880 353 G HN 0.492 nan 8.290 nan 0.000 0.566 354 V N 1.562 121.466 119.914 -0.016 0.000 2.459 354 V HA 0.817 4.937 4.120 -0.001 0.000 0.295 354 V C 0.757 176.808 176.094 -0.071 0.000 1.029 354 V CA 0.560 62.847 62.300 -0.022 0.000 0.874 354 V CB 1.159 32.959 31.823 -0.038 0.000 0.985 354 V HN 1.709 nan 8.190 nan 0.000 0.438 355 T N 1.513 115.991 114.554 -0.126 0.000 2.841 355 T HA 0.558 4.908 4.350 -0.001 0.000 0.296 355 T C -0.515 173.910 174.700 -0.458 0.000 1.166 355 T CA -1.092 60.844 62.100 -0.274 0.000 1.007 355 T CB 1.597 70.280 68.868 -0.309 0.000 1.253 355 T HN 0.446 nan 8.240 nan 0.000 0.511 356 K N 1.140 121.325 120.400 -0.358 0.000 2.494 356 K HA 0.209 4.528 4.320 -0.001 0.000 0.273 356 K C -0.087 176.204 176.600 -0.514 0.000 0.970 356 K CA 0.135 56.239 56.287 -0.306 0.000 0.963 356 K CB 0.048 32.455 32.500 -0.155 0.000 0.913 356 K HN 0.564 nan 8.250 nan 0.000 0.502 357 H N -0.343 118.758 119.070 0.051 0.000 3.016 357 H HA 0.250 4.805 4.556 -0.000 0.000 0.362 357 H C -0.958 174.456 175.328 0.143 0.000 1.233 357 H CA -0.650 55.467 56.048 0.115 0.000 1.124 357 H CB 2.418 32.296 29.762 0.194 0.000 1.850 357 H HN 0.455 nan 8.280 nan 0.000 0.549 358 T N 3.082 117.799 114.554 0.271 0.000 2.934 358 T HA 0.415 4.765 4.350 -0.001 0.000 0.328 358 T C 0.543 175.352 174.700 0.181 0.000 1.068 358 T CA -0.491 61.721 62.100 0.187 0.000 1.018 358 T CB 0.049 68.992 68.868 0.126 0.000 1.009 358 T HN 0.257 nan 8.240 nan 0.000 0.471 359 I N 3.663 124.347 120.570 0.190 0.000 2.385 359 I HA 0.547 4.716 4.170 -0.001 0.000 0.294 359 I C 0.694 176.924 176.117 0.188 0.000 0.988 359 I CA -0.538 60.875 61.300 0.190 0.000 1.265 359 I CB 1.399 39.516 38.000 0.194 0.000 1.388 359 I HN 0.584 nan 8.210 nan 0.000 0.480 360 T N 2.940 117.611 114.554 0.195 0.000 2.916 360 T HA 0.817 5.166 4.350 -0.001 0.000 0.305 360 T C -0.735 174.099 174.700 0.224 0.000 1.119 360 T CA -0.725 61.446 62.100 0.117 0.000 1.008 360 T CB 1.972 70.871 68.868 0.052 0.000 1.129 360 T HN 0.543 nan 8.240 nan 0.000 0.480 361 F N -1.228 118.775 119.950 0.088 0.000 2.817 361 F HA 0.823 5.350 4.527 -0.000 0.000 0.317 361 F C -2.057 173.844 175.800 0.167 0.000 1.168 361 F CA -1.166 56.860 58.000 0.043 0.000 0.911 361 F CB 0.671 39.614 39.000 -0.096 0.000 1.337 361 F HN 0.468 nan 8.300 nan 0.000 0.464 362 D N 0.165 120.748 120.400 0.305 0.000 2.527 362 D HA 0.611 5.250 4.640 -0.001 0.000 0.233 362 D C -1.064 175.455 176.300 0.365 0.000 1.063 362 D CA -0.271 53.883 54.000 0.256 0.000 0.880 362 D CB 2.203 43.086 40.800 0.139 0.000 1.457 362 D HN 0.849 nan 8.370 nan 0.000 0.475 363 T N -2.068 112.716 114.554 0.383 0.000 3.031 363 T HA 0.713 5.062 4.350 -0.001 0.000 0.305 363 T C -0.387 174.498 174.700 0.307 0.000 0.985 363 T CA -0.958 61.355 62.100 0.354 0.000 1.008 363 T CB 1.266 70.425 68.868 0.485 0.000 1.005 363 T HN 0.362 nan 8.240 nan 0.000 0.444 364 A N 3.600 126.558 122.820 0.230 0.000 2.440 364 A HA 0.638 4.958 4.320 -0.001 0.000 0.251 364 A C -0.574 177.191 177.584 0.302 0.000 1.089 364 A CA -0.569 51.600 52.037 0.220 0.000 0.779 364 A CB -0.102 18.980 19.000 0.137 0.000 1.022 364 A HN 0.955 nan 8.150 nan 0.000 0.492 365 F N 2.838 122.880 119.950 0.153 0.000 2.467 365 F HA 0.417 4.944 4.527 -0.000 0.000 0.336 365 F C 1.119 176.999 175.800 0.134 0.000 1.123 365 F CA -0.139 57.958 58.000 0.161 0.000 0.964 365 F CB 1.980 41.117 39.000 0.228 0.000 1.136 365 F HN 0.519 nan 8.300 nan 0.000 0.447 366 S N 2.866 118.326 115.700 -0.399 0.000 2.597 366 S HA 0.387 4.857 4.470 -0.001 0.000 0.224 366 S C 0.567 174.954 174.600 -0.355 0.000 0.955 366 S CA -0.045 57.993 58.200 -0.269 0.000 0.933 366 S CB -0.193 62.897 63.200 -0.183 0.000 0.788 366 S HN 0.741 nan 8.310 nan 0.000 0.488 367 G N 0.722 109.093 108.800 -0.714 0.000 2.552 367 G HA2 0.630 4.590 3.960 -0.001 0.000 0.324 367 G HA3 0.630 4.590 3.960 -0.001 0.000 0.324 367 G C -0.368 174.612 174.900 0.134 0.000 1.217 367 G CA -1.224 43.673 45.100 -0.338 0.000 0.989 367 G HN 0.329 nan 8.290 nan 0.000 0.490 368 R N -0.936 119.677 120.500 0.189 0.000 2.531 368 R HA 0.463 4.803 4.340 -0.001 0.000 0.260 368 R C 1.769 178.267 176.300 0.329 0.000 1.144 368 R CA -0.047 56.206 56.100 0.254 0.000 1.171 368 R CB 0.726 31.116 30.300 0.151 0.000 1.199 368 R HN 0.498 nan 8.270 nan 0.000 0.594 369 A N 1.115 124.100 122.820 0.274 0.000 1.917 369 A HA -0.232 4.088 4.320 -0.001 0.000 0.219 369 A C 1.567 179.198 177.584 0.078 0.000 1.182 369 A CA 1.716 53.845 52.037 0.154 0.000 0.633 369 A CB -0.638 18.475 19.000 0.188 0.000 0.819 369 A HN 0.710 nan 8.150 nan 0.000 0.448 370 N N 0.793 119.554 118.700 0.102 0.000 2.272 370 N HA -0.138 4.601 4.740 -0.001 0.000 0.185 370 N C 0.565 176.124 175.510 0.080 0.000 1.014 370 N CA 1.509 54.603 53.050 0.072 0.000 0.870 370 N CB -0.475 38.054 38.487 0.070 0.000 0.975 370 N HN 0.504 nan 8.380 nan 0.000 0.433 371 D N 0.660 121.149 120.400 0.148 0.000 2.363 371 D HA 0.027 4.666 4.640 -0.001 0.000 0.226 371 D C 1.776 178.211 176.300 0.226 0.000 1.020 371 D CA 0.029 54.149 54.000 0.201 0.000 0.892 371 D CB 0.084 41.036 40.800 0.254 0.000 0.900 371 D HN 0.303 nan 8.370 nan 0.000 0.531 372 L N 0.734 121.987 121.223 0.049 0.000 2.456 372 L HA -0.062 4.278 4.340 -0.001 0.000 0.224 372 L C 2.286 179.099 176.870 -0.095 0.000 1.148 372 L CA 0.263 55.004 54.840 -0.166 0.000 0.825 372 L CB -0.263 41.567 42.059 -0.383 0.000 0.937 372 L HN -0.035 nan 8.230 nan 0.000 0.450 373 A N -1.125 121.681 122.820 -0.023 0.000 2.216 373 A HA -0.146 4.174 4.320 -0.001 0.000 0.214 373 A C 1.226 178.818 177.584 0.014 0.000 1.160 373 A CA 1.263 53.294 52.037 -0.010 0.000 0.725 373 A CB -0.199 18.805 19.000 0.007 0.000 0.784 373 A HN 0.342 nan 8.150 nan 0.000 0.472 374 D N -1.177 119.248 120.400 0.042 0.000 2.620 374 D HA 0.151 4.791 4.640 -0.001 0.000 0.260 374 D C -0.483 175.872 176.300 0.091 0.000 1.367 374 D CA -0.308 53.729 54.000 0.062 0.000 0.805 374 D CB 0.350 41.196 40.800 0.076 0.000 1.096 374 D HN 0.318 nan 8.370 nan 0.000 0.488 375 L N 2.010 123.269 121.223 0.059 0.000 2.456 375 L HA 0.154 4.493 4.340 -0.001 0.000 0.277 375 L C -0.206 176.677 176.870 0.021 0.000 1.124 375 L CA 0.553 55.429 54.840 0.061 0.000 0.880 375 L CB 0.225 42.231 42.059 -0.089 0.000 1.192 375 L HN -0.148 nan 8.230 nan 0.000 0.463 376 E N 6.362 126.592 120.200 0.050 0.000 2.185 376 E HA 0.583 4.933 4.350 -0.001 0.000 0.261 376 E C -1.039 175.558 176.600 -0.006 0.000 0.879 376 E CA -0.314 56.092 56.400 0.010 0.000 0.756 376 E CB 2.069 31.782 29.700 0.021 0.000 1.152 376 E HN 0.628 nan 8.360 nan 0.000 0.416 377 I N 2.283 122.819 120.570 -0.056 0.000 2.841 377 I HA 0.420 4.589 4.170 -0.001 0.000 0.298 377 I C -1.679 174.366 176.117 -0.120 0.000 1.304 377 I CA -0.535 60.695 61.300 -0.117 0.000 1.019 377 I CB 1.724 39.596 38.000 -0.214 0.000 1.282 377 I HN 0.407 nan 8.210 nan 0.000 0.432 381 A N 2.450 125.114 122.820 -0.261 0.000 2.363 381 A HA 0.910 5.230 4.320 -0.001 0.000 0.270 381 A C 0.012 177.270 177.584 -0.545 0.000 1.121 381 A CA 0.378 52.060 52.037 -0.591 0.000 0.800 381 A CB 1.143 19.426 19.000 -1.195 0.000 1.052 381 A HN 0.851 nan 8.150 nan 0.000 0.493 382 A N 1.619 124.223 122.820 -0.360 0.000 2.515 382 A HA 0.820 5.140 4.320 -0.001 0.000 0.296 382 A C -0.156 177.452 177.584 0.040 0.000 1.094 382 A CA -0.477 51.486 52.037 -0.123 0.000 0.718 382 A CB 1.310 20.276 19.000 -0.057 0.000 1.307 382 A HN 0.788 nan 8.150 nan 0.000 0.408 383 T N 1.583 116.146 114.554 0.014 0.000 2.855 383 T HA 0.715 5.065 4.350 -0.001 0.000 0.281 383 T C -0.026 174.501 174.700 -0.289 0.000 1.007 383 T CA -0.016 62.059 62.100 -0.042 0.000 1.009 383 T CB 1.368 70.244 68.868 0.012 0.000 0.983 383 T HN 1.021 nan 8.240 nan 0.000 0.455 384 T N 0.496 114.862 114.554 -0.312 0.000 2.887 384 T HA 0.540 4.890 4.350 -0.001 0.000 0.288 384 T C 1.163 175.837 174.700 -0.043 0.000 1.021 384 T CA -0.979 60.956 62.100 -0.274 0.000 1.000 384 T CB 0.947 69.562 68.868 -0.423 0.000 1.034 384 T HN 0.375 nan 8.240 nan 0.000 0.467 385 L N 1.457 122.670 121.223 -0.016 0.000 2.313 385 L HA 0.086 4.426 4.340 -0.001 0.000 0.214 385 L C 2.299 179.213 176.870 0.073 0.000 1.119 385 L CA 1.197 56.052 54.840 0.025 0.000 0.809 385 L CB -0.297 41.774 42.059 0.019 0.000 0.933 385 L HN 0.980 nan 8.230 nan 0.000 0.449 386 S N -3.971 111.801 115.700 0.120 0.000 2.597 386 S HA 0.039 4.509 4.470 -0.001 0.000 0.275 386 S C 0.272 175.039 174.600 0.277 0.000 1.040 386 S CA -0.502 57.805 58.200 0.177 0.000 1.187 386 S CB 0.309 63.575 63.200 0.111 0.000 0.988 386 S HN 0.144 nan 8.310 nan 0.000 0.490 387 D N 3.511 124.025 120.400 0.190 0.000 2.249 387 D HA 0.448 5.088 4.640 -0.001 0.000 0.246 387 D C -1.951 174.394 176.300 0.076 0.000 1.114 387 D CA -1.974 52.106 54.000 0.133 0.000 0.854 387 D CB 2.185 43.059 40.800 0.123 0.000 1.132 387 D HN 0.146 nan 8.370 nan 0.000 0.461 388 P HA 0.011 nan 4.420 nan 0.000 0.255 388 P C -0.222 177.036 177.300 -0.070 0.000 1.248 388 P CA 0.123 62.919 63.100 -0.508 0.000 0.807 388 P CB 0.156 31.309 31.700 -0.912 0.000 1.150 389 H N 1.188 120.250 119.070 -0.014 0.000 2.700 389 H HA 0.457 5.013 4.556 -0.001 0.000 0.269 389 H C -0.858 174.582 175.328 0.186 0.000 1.222 389 H CA -0.790 55.214 56.048 -0.073 0.000 1.254 389 H CB -0.767 28.883 29.762 -0.186 0.000 1.413 389 H HN -0.119 nan 8.280 nan 0.000 0.507 390 F N 1.998 121.914 119.950 -0.056 0.000 2.626 390 F HA 0.464 4.991 4.527 -0.001 0.000 0.311 390 F C -2.108 173.824 175.800 0.220 0.000 1.088 390 F CA -1.512 56.563 58.000 0.125 0.000 0.949 390 F CB 1.274 40.338 39.000 0.106 0.000 1.322 390 F HN 0.210 nan 8.300 nan 0.000 0.461 391 Y N 1.494 121.965 120.300 0.284 0.000 2.344 391 Y HA 0.453 5.003 4.550 -0.000 0.000 0.328 391 Y C -1.174 174.800 175.900 0.123 0.000 1.067 391 Y CA -0.519 57.646 58.100 0.109 0.000 1.247 391 Y CB 1.124 39.560 38.460 -0.039 0.000 1.113 391 Y HN 0.637 nan 8.280 nan 0.000 0.465 392 E N 4.935 125.118 120.200 -0.028 0.000 2.400 392 E HA 0.141 4.491 4.350 -0.001 0.000 0.232 392 E C -0.620 175.634 176.600 -0.576 0.000 0.988 392 E CA -0.369 55.938 56.400 -0.153 0.000 0.823 392 E CB 0.331 30.038 29.700 0.013 0.000 1.246 392 E HN 0.800 nan 8.360 nan 0.000 0.441 393 D N -0.088 119.752 120.400 -0.933 0.000 2.398 393 D HA 0.154 4.794 4.640 -0.001 0.000 0.264 393 D C 1.036 176.881 176.300 -0.759 0.000 1.263 393 D CA -0.670 52.429 54.000 -1.502 0.000 1.037 393 D CB 0.448 40.546 40.800 -1.169 0.000 1.101 393 D HN 0.200 nan 8.370 nan 0.000 0.551 394 G N -1.760 106.654 108.800 -0.644 0.000 3.959 394 G HA2 0.199 4.159 3.960 -0.001 0.000 0.298 394 G HA3 0.199 4.159 3.960 -0.001 0.000 0.298 394 G C 0.870 175.574 174.900 -0.327 0.000 1.211 394 G CA 0.156 44.985 45.100 -0.452 0.000 1.001 394 G HN 0.431 nan 8.290 nan 0.000 0.561 395 S N -0.306 115.218 115.700 -0.294 0.000 2.406 395 S HA 0.098 4.567 4.470 -0.001 0.000 0.228 395 S C 0.966 175.458 174.600 -0.180 0.000 1.020 395 S CA 0.486 58.559 58.200 -0.211 0.000 0.965 395 S CB 0.287 63.377 63.200 -0.184 0.000 0.798 395 S HN 0.281 nan 8.310 nan 0.000 0.488 396 K N 0.882 121.170 120.400 -0.187 0.000 2.138 396 K HA 0.714 5.034 4.320 -0.001 0.000 0.263 396 K C 0.070 176.568 176.600 -0.170 0.000 0.965 396 K CA 0.024 56.215 56.287 -0.161 0.000 0.868 396 K CB 1.726 34.139 32.500 -0.144 0.000 1.083 396 K HN 0.359 nan 8.250 nan 0.000 0.443 397 G N 0.976 109.651 108.800 -0.208 0.000 2.349 397 G HA2 0.291 4.251 3.960 -0.001 0.000 0.294 397 G HA3 0.291 4.251 3.960 -0.001 0.000 0.294 397 G C -1.730 172.874 174.900 -0.493 0.000 1.380 397 G CA -0.345 44.558 45.100 -0.328 0.000 0.811 397 G HN 0.500 nan 8.290 nan 0.000 0.519 398 N N -2.379 115.768 118.700 -0.921 0.000 3.378 398 N HA 0.500 5.240 4.740 -0.001 0.000 0.294 398 N C -1.997 172.790 175.510 -1.204 0.000 1.544 398 N CA -0.594 51.894 53.050 -0.937 0.000 0.872 398 N CB 1.180 39.289 38.487 -0.630 0.000 1.670 398 N HN 0.442 nan 8.380 nan 0.000 0.551 399 Y N -0.561 119.534 120.300 -0.341 0.000 2.446 399 Y HA 0.675 5.225 4.550 -0.001 0.000 0.345 399 Y C 0.980 176.999 175.900 0.198 0.000 0.984 399 Y CA -0.276 57.791 58.100 -0.055 0.000 1.058 399 Y CB 2.045 40.485 38.460 -0.034 0.000 1.220 399 Y HN 0.612 nan 8.280 nan 0.000 0.455 400 G N 1.598 110.641 108.800 0.405 0.000 3.259 400 G HA2 0.682 4.641 3.960 -0.001 0.000 0.178 400 G HA3 0.682 4.641 3.960 -0.001 0.000 0.178 400 G C -1.226 173.756 174.900 0.137 0.000 1.129 400 G CA -1.000 44.254 45.100 0.256 0.000 0.816 400 G HN 0.314 nan 8.290 nan 0.000 0.634 401 R N -0.753 119.786 120.500 0.066 0.000 2.561 401 R HA 0.519 4.858 4.340 -0.001 0.000 0.297 401 R C -2.139 174.169 176.300 0.015 0.000 0.969 401 R CA -0.751 55.364 56.100 0.026 0.000 0.879 401 R CB 1.378 31.680 30.300 0.004 0.000 1.178 401 R HN 0.600 nan 8.270 nan 0.000 0.445 402 Y N 2.317 122.506 120.300 -0.184 0.000 2.361 402 Y HA 0.192 4.741 4.550 -0.001 0.000 0.328 402 Y C -0.336 175.491 175.900 -0.122 0.000 1.044 402 Y CA -0.535 57.427 58.100 -0.230 0.000 1.085 402 Y CB 1.379 39.490 38.460 -0.581 0.000 1.194 402 Y HN 0.714 nan 8.280 nan 0.000 0.438 403 N N 4.146 122.620 118.700 -0.376 0.000 2.716 403 N HA -0.202 4.538 4.740 -0.001 0.000 0.250 403 N C 0.657 176.127 175.510 -0.067 0.000 1.033 403 N CA 1.715 54.648 53.050 -0.196 0.000 0.727 403 N CB -1.114 37.307 38.487 -0.109 0.000 0.950 403 N HN 1.406 nan 8.380 nan 0.000 0.541 404 G N -0.954 107.807 108.800 -0.065 0.000 2.314 404 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.292 404 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.292 404 G C 0.426 175.322 174.900 -0.007 0.000 1.059 404 G CA 0.901 45.982 45.100 -0.032 0.000 0.982 404 G HN 0.563 nan 8.290 nan 0.000 0.505 405 Q N -0.777 119.027 119.800 0.007 0.000 3.079 405 Q HA 0.687 5.026 4.340 -0.001 0.000 0.199 405 Q C 0.358 176.367 176.000 0.015 0.000 1.156 405 Q CA 0.393 56.208 55.803 0.020 0.000 0.442 405 Q CB 0.406 29.173 28.738 0.049 0.000 5.300 405 Q HN 0.771 nan 8.270 nan 0.000 0.308 406 T N -1.090 113.479 114.554 0.025 0.000 3.187 406 T HA 0.705 5.055 4.350 -0.001 0.000 0.328 406 T C -1.032 173.736 174.700 0.113 0.000 0.951 406 T CA -0.761 61.364 62.100 0.042 0.000 1.049 406 T CB 0.912 69.750 68.868 -0.050 0.000 1.015 406 T HN 0.581 nan 8.240 nan 0.000 0.461 407 A N 4.874 127.778 122.820 0.140 0.000 2.288 407 A HA 0.874 5.194 4.320 -0.001 0.000 0.320 407 A C -2.643 175.099 177.584 0.264 0.000 1.217 407 A CA -2.125 49.990 52.037 0.130 0.000 0.840 407 A CB 0.753 19.610 19.000 -0.237 0.000 1.179 407 A HN 0.559 nan 8.150 nan 0.000 0.504 408 P HA 0.337 nan 4.420 nan 0.000 0.275 408 P C -1.346 176.039 177.300 0.141 0.000 1.227 408 P CA 0.316 63.367 63.100 -0.082 0.000 0.781 408 P CB 0.432 32.013 31.700 -0.197 0.000 0.906 409 Y N 0.075 120.369 120.300 -0.011 0.000 2.536 409 Y HA 0.664 5.214 4.550 -0.001 0.000 0.347 409 Y C -0.759 175.164 175.900 0.039 0.000 1.000 409 Y CA -1.704 56.456 58.100 0.099 0.000 1.051 409 Y CB 0.698 39.184 38.460 0.043 0.000 1.259 409 Y HN 0.043 nan 8.280 nan 0.000 0.468 410 V N 4.002 124.094 119.914 0.297 0.000 2.607 410 V HA 0.285 4.404 4.120 -0.001 0.000 0.289 410 V C 0.037 176.246 176.094 0.192 0.000 1.053 410 V CA -0.565 61.832 62.300 0.162 0.000 0.996 410 V CB 1.202 33.129 31.823 0.174 0.000 0.995 410 V HN 0.686 nan 8.190 nan 0.000 0.476 411 I N 3.583 124.187 120.570 0.057 0.000 2.359 411 I HA 0.549 4.719 4.170 -0.001 0.000 0.294 411 I C 0.669 176.836 176.117 0.084 0.000 0.987 411 I CA -0.285 61.040 61.300 0.042 0.000 1.225 411 I CB 1.630 39.615 38.000 -0.025 0.000 1.366 411 I HN 0.711 nan 8.210 nan 0.000 0.466 412 A N 5.072 128.003 122.820 0.186 0.000 2.462 412 A HA 0.183 4.503 4.320 -0.001 0.000 0.243 412 A C 0.920 178.522 177.584 0.030 0.000 1.076 412 A CA -0.259 51.880 52.037 0.171 0.000 0.773 412 A CB 0.136 19.297 19.000 0.268 0.000 1.010 412 A HN 0.817 nan 8.150 nan 0.000 0.493 413 N N 0.604 119.280 118.700 -0.039 0.000 2.142 413 N HA -0.082 4.658 4.740 -0.001 0.000 0.186 413 N C 0.525 176.011 175.510 -0.040 0.000 1.023 413 N CA 1.692 54.635 53.050 -0.178 0.000 0.852 413 N CB 0.112 38.350 38.487 -0.416 0.000 0.998 413 N HN 0.803 nan 8.380 nan 0.000 0.424 414 D N -1.768 118.688 120.400 0.094 0.000 2.750 414 D HA 0.111 4.751 4.640 -0.001 0.000 0.142 414 D C 0.592 176.969 176.300 0.129 0.000 1.370 414 D CA 0.476 54.567 54.000 0.152 0.000 1.563 414 D CB -0.041 40.923 40.800 0.274 0.000 1.697 414 D HN 0.139 nan 8.370 nan 0.000 0.188 415 S N 0.060 115.836 115.700 0.126 0.000 2.559 415 S HA 0.380 4.850 4.470 -0.001 0.000 0.226 415 S C 0.953 175.540 174.600 -0.023 0.000 1.000 415 S CA -0.103 58.139 58.200 0.070 0.000 0.948 415 S CB 0.860 64.108 63.200 0.079 0.000 0.870 415 S HN 0.311 nan 8.310 nan 0.000 0.497 416 G N 0.545 109.319 108.800 -0.044 0.000 2.569 416 G HA2 0.477 4.436 3.960 -0.001 0.000 0.249 416 G HA3 0.477 4.436 3.960 -0.001 0.000 0.249 416 G C -0.542 174.277 174.900 -0.136 0.000 1.216 416 G CA 0.076 45.066 45.100 -0.182 0.000 0.845 416 G HN 0.336 nan 8.290 nan 0.000 0.568 417 T N -1.694 112.669 114.554 -0.317 0.000 2.739 417 T HA 0.499 4.849 4.350 -0.001 0.000 0.303 417 T C 0.301 174.482 174.700 -0.864 0.000 1.389 417 T CA 0.984 62.721 62.100 -0.606 0.000 1.001 417 T CB 0.810 69.542 68.868 -0.227 0.000 1.436 417 T HN 2.250 nan 8.240 nan 0.000 0.500 418 A N 1.637 123.545 122.820 -1.519 0.000 2.640 418 A HA -0.144 4.176 4.320 -0.001 0.000 0.300 418 A C 0.232 177.450 177.584 -0.609 0.000 1.499 418 A CA 0.968 52.331 52.037 -1.123 0.000 0.759 418 A CB -2.439 16.298 19.000 -0.439 0.000 1.048 418 A HN 0.695 nan 8.150 nan 0.000 0.450 419 I N -0.340 119.767 120.570 -0.773 0.000 2.474 419 I HA 0.550 4.719 4.170 -0.001 0.000 0.287 419 I C 1.117 177.285 176.117 0.084 0.000 1.048 419 I CA 0.804 62.003 61.300 -0.168 0.000 1.383 419 I CB 1.505 39.490 38.000 -0.025 0.000 1.412 419 I HN 0.586 nan 8.210 nan 0.000 0.531 420 G N 2.885 111.716 108.800 0.051 0.000 2.645 420 G HA2 0.781 4.741 3.960 -0.001 0.000 0.292 420 G HA3 0.781 4.741 3.960 -0.001 0.000 0.292 420 G C -0.887 174.036 174.900 0.038 0.000 1.415 420 G CA -0.133 45.022 45.100 0.093 0.000 0.785 420 G HN 0.967 nan 8.290 nan 0.000 0.483 421 G N -1.873 106.981 108.800 0.091 0.000 2.351 421 G HA2 0.540 4.500 3.960 -0.001 0.000 0.279 421 G HA3 0.540 4.500 3.960 -0.001 0.000 0.279 421 G C -2.320 172.776 174.900 0.326 0.000 1.297 421 G CA -0.154 45.032 45.100 0.144 0.000 0.886 421 G HN 1.571 nan 8.290 nan 0.000 0.493 422 Y N -0.098 120.308 120.300 0.177 0.000 2.521 422 Y HA 0.662 5.212 4.550 -0.000 0.000 0.332 422 Y C -0.770 175.232 175.900 0.170 0.000 1.121 422 Y CA -0.654 57.571 58.100 0.209 0.000 1.037 422 Y CB 2.447 40.985 38.460 0.130 0.000 1.330 422 Y HN 0.781 nan 8.280 nan 0.000 0.452 423 Q N 3.888 123.659 119.800 -0.048 0.000 2.333 423 Q HA 0.695 5.034 4.340 -0.001 0.000 0.265 423 Q C -2.019 173.947 176.000 -0.056 0.000 0.989 423 Q CA -0.655 55.161 55.803 0.022 0.000 0.842 423 Q CB 1.611 30.408 28.738 0.098 0.000 1.262 423 Q HN 0.545 nan 8.270 nan 0.000 0.451 424 V N 3.265 123.190 119.914 0.020 0.000 2.567 424 V HA 0.490 4.609 4.120 -0.001 0.000 0.289 424 V C -0.047 176.011 176.094 -0.062 0.000 1.049 424 V CA -0.380 61.882 62.300 -0.065 0.000 0.969 424 V CB 1.625 33.256 31.823 -0.319 0.000 0.995 424 V HN 0.851 nan 8.190 nan 0.000 0.471 425 S N 2.925 118.604 115.700 -0.036 0.000 2.512 425 S HA 0.609 5.078 4.470 -0.001 0.000 0.161 425 S C -0.179 174.421 174.600 0.001 0.000 1.383 425 S CA 0.362 58.553 58.200 -0.014 0.000 1.248 425 S CB -0.295 62.901 63.200 -0.006 0.000 1.488 425 S HN 1.767 nan 8.310 nan 0.000 0.382 426 G N 1.102 109.889 108.800 -0.022 0.000 2.911 426 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.686 426 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.686 426 G C -0.955 173.952 174.900 0.011 0.000 1.136 426 G CA -0.641 44.450 45.100 -0.015 0.000 0.764 426 G HN 0.660 nan 8.290 nan 0.000 0.626 427 V N 3.409 123.291 119.914 -0.053 0.000 2.555 427 V HA 0.212 4.331 4.120 -0.001 0.000 0.286 427 V C 0.980 177.043 176.094 -0.051 0.000 1.044 427 V CA -0.881 61.376 62.300 -0.071 0.000 1.026 427 V CB 1.155 32.733 31.823 -0.410 0.000 0.981 427 V HN 0.737 nan 8.190 nan 0.000 0.480 428 N N 3.567 122.261 118.700 -0.011 0.000 2.293 428 N HA -0.026 4.714 4.740 -0.001 0.000 0.253 428 N C 1.266 176.764 175.510 -0.020 0.000 1.248 428 N CA 0.714 53.763 53.050 -0.001 0.000 0.845 428 N CB 0.760 39.247 38.487 0.000 0.000 1.073 428 N HN 0.838 nan 8.380 nan 0.000 0.464 429 A N 2.477 125.295 122.820 -0.002 0.000 1.971 429 A HA -0.231 4.088 4.320 -0.001 0.000 0.222 429 A C 1.151 178.738 177.584 0.004 0.000 1.182 429 A CA 2.116 54.153 52.037 0.000 0.000 0.649 429 A CB -0.273 18.733 19.000 0.009 0.000 0.818 429 A HN 0.800 nan 8.150 nan 0.000 0.458 430 D N -1.873 118.531 120.400 0.007 0.000 2.402 430 D HA 0.169 4.808 4.640 -0.001 0.000 0.216 430 D C 0.790 177.104 176.300 0.025 0.000 1.128 430 D CA 0.698 54.708 54.000 0.016 0.000 0.833 430 D CB -0.153 40.655 40.800 0.014 0.000 0.971 430 D HN 0.279 nan 8.370 nan 0.000 0.503 431 S N -0.086 115.628 115.700 0.023 0.000 2.523 431 S HA 0.244 4.714 4.470 -0.001 0.000 0.217 431 S C 1.059 175.745 174.600 0.143 0.000 0.996 431 S CA -0.482 57.762 58.200 0.073 0.000 0.921 431 S CB 0.646 63.874 63.200 0.048 0.000 0.829 431 S HN 0.250 nan 8.310 nan 0.000 0.495 432 I N 4.446 125.054 120.570 0.062 0.000 2.648 432 I HA 0.112 4.281 4.170 -0.001 0.000 0.284 432 I C -1.837 174.347 176.117 0.110 0.000 1.153 432 I CA -1.357 59.989 61.300 0.077 0.000 1.426 432 I CB 0.554 38.562 38.000 0.013 0.000 1.381 432 I HN 0.091 nan 8.210 nan 0.000 0.571 433 P HA 0.171 nan 4.420 nan 0.000 0.284 433 P C 0.393 177.753 177.300 0.099 0.000 1.287 433 P CA -0.581 62.590 63.100 0.119 0.000 0.824 433 P CB 1.122 32.908 31.700 0.144 0.000 1.180 434 S N -0.716 115.029 115.700 0.076 0.000 2.387 434 S HA -0.165 4.305 4.470 -0.001 0.000 0.230 434 S C 0.898 175.539 174.600 0.068 0.000 1.035 434 S CA 1.396 59.632 58.200 0.060 0.000 1.014 434 S CB -1.040 62.184 63.200 0.042 0.000 0.836 434 S HN 0.718 nan 8.310 nan 0.000 0.466 435 D N 0.000 120.454 120.400 0.089 0.000 6.856 435 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 435 D CA 0.000 54.054 54.000 0.090 0.000 0.868 435 D CB 0.000 40.874 40.800 0.123 0.000 0.688 435 D HN 0.000 nan 8.370 nan 0.000 0.683