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 2izv_1_A DATA FIRST_RESID 267 DATA SEQUENCE NLYFQSMLVP DLLQINNNPC YWGVMDKYAA EALLEGKPEG TFLLRDSAQE DATA SEQUENCE DYLFSVSFRR YSRSLHARIE QWNHNFSFDA HDPCVFHSPD ITGLLEHYKD DATA SEQUENCE PSACMFFEPL LSTPLIRTFP FSLQHICRTV ICNCTTYDGI DALPIPSSMK DATA SEQUENCE LYLKEYHYKS KVR 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 267 N HA 0.000 nan 4.740 nan 0.000 0.220 267 N C 0.000 175.340 175.510 -0.284 0.000 1.280 267 N CA 0.000 52.817 53.050 -0.389 0.000 0.885 267 N CB 0.000 37.890 38.487 -0.995 0.000 1.341 268 L N 0.809 121.871 121.223 -0.269 0.000 2.783 268 L HA 0.254 4.594 4.340 0.001 0.000 0.236 268 L C -0.719 176.185 176.870 0.057 0.000 1.225 268 L CA -0.085 54.724 54.840 -0.052 0.000 1.026 268 L CB -0.956 41.129 42.059 0.043 0.000 1.314 268 L HN 0.600 nan 8.230 nan 0.000 0.489 269 Y N -2.303 118.022 120.300 0.041 0.000 2.725 269 Y HA 0.664 5.214 4.550 0.001 0.000 0.333 269 Y C -0.904 175.049 175.900 0.088 0.000 1.242 269 Y CA -2.218 55.885 58.100 0.004 0.000 1.059 269 Y CB 1.081 39.495 38.460 -0.076 0.000 1.306 269 Y HN -0.046 nan 8.280 nan 0.000 0.454 270 F N -0.272 119.814 119.950 0.226 0.000 2.599 270 F HA 0.696 5.224 4.527 0.001 0.000 0.311 270 F C -1.227 174.638 175.800 0.108 0.000 1.076 270 F CA -1.144 56.918 58.000 0.104 0.000 0.937 270 F CB 2.356 41.372 39.000 0.027 0.000 1.282 270 F HN 0.720 nan 8.300 nan 0.000 0.460 271 Q N 2.246 122.239 119.800 0.321 0.000 2.316 271 Q HA 0.512 4.852 4.340 0.001 0.000 0.264 271 Q C -1.217 174.820 176.000 0.062 0.000 0.987 271 Q CA -0.788 55.088 55.803 0.122 0.000 0.852 271 Q CB 2.011 30.802 28.738 0.088 0.000 1.287 271 Q HN 0.905 nan 8.270 nan 0.000 0.448 272 S N 3.278 118.876 115.700 -0.170 0.000 2.562 272 S HA 0.600 5.071 4.470 0.001 0.000 0.275 272 S C -0.621 173.575 174.600 -0.674 0.000 1.281 272 S CA -0.417 57.469 58.200 -0.523 0.000 1.045 272 S CB 0.886 63.372 63.200 -1.190 0.000 0.962 272 S HN 0.654 nan 8.310 nan 0.000 0.503 273 M N 2.636 121.883 119.600 -0.588 0.000 2.322 273 M HA 0.408 4.889 4.480 0.001 0.000 0.286 273 M C -1.602 174.559 176.300 -0.231 0.000 1.111 273 M CA -0.183 54.854 55.300 -0.438 0.000 0.941 273 M CB 1.388 33.475 32.600 -0.855 0.000 1.671 273 M HN 0.527 nan 8.290 nan 0.000 0.470 274 L N 3.857 125.135 121.223 0.091 0.000 2.410 274 L HA 0.272 4.613 4.340 0.001 0.000 0.273 274 L C -0.158 176.897 176.870 0.307 0.000 1.152 274 L CA -0.692 54.288 54.840 0.234 0.000 0.855 274 L CB 0.694 42.887 42.059 0.224 0.000 1.129 274 L HN 0.434 nan 8.230 nan 0.000 0.463 275 V N 6.523 126.679 119.914 0.404 0.000 2.583 275 V HA -0.080 4.040 4.120 0.001 0.000 0.302 275 V C -0.851 175.405 176.094 0.269 0.000 1.033 275 V CA -0.500 62.060 62.300 0.434 0.000 1.194 275 V CB 0.372 32.410 31.823 0.357 0.000 0.879 275 V HN 0.778 nan 8.190 nan 0.000 0.482 276 P HA -0.075 nan 4.420 nan 0.000 0.225 276 P C 0.823 178.167 177.300 0.074 0.000 1.156 276 P CA 0.843 64.046 63.100 0.172 0.000 0.787 276 P CB 0.436 32.255 31.700 0.198 0.000 0.802 277 D N -1.113 119.299 120.400 0.019 0.000 2.340 277 D HA 0.000 4.641 4.640 0.001 0.000 0.217 277 D C 1.639 177.889 176.300 -0.084 0.000 1.081 277 D CA -0.183 53.786 54.000 -0.052 0.000 0.842 277 D CB -0.570 40.148 40.800 -0.136 0.000 0.934 277 D HN -0.138 nan 8.370 nan 0.000 0.511 278 L N 0.176 121.372 121.223 -0.044 0.000 2.079 278 L HA -0.104 4.237 4.340 0.001 0.000 0.210 278 L C 1.892 178.692 176.870 -0.118 0.000 1.081 278 L CA 1.339 56.129 54.840 -0.084 0.000 0.752 278 L CB -0.451 41.596 42.059 -0.021 0.000 0.896 278 L HN 0.177 nan 8.230 nan 0.000 0.433 279 L N -0.950 120.230 121.223 -0.071 0.000 2.044 279 L HA -0.168 4.173 4.340 0.001 0.000 0.205 279 L C 2.462 179.299 176.870 -0.055 0.000 1.075 279 L CA 1.626 56.433 54.840 -0.055 0.000 0.747 279 L CB -0.762 41.278 42.059 -0.031 0.000 0.903 279 L HN 0.376 nan 8.230 nan 0.000 0.435 280 Q N -0.413 119.350 119.800 -0.062 0.000 2.045 280 Q HA -0.266 4.075 4.340 0.001 0.000 0.206 280 Q C 2.280 178.221 176.000 -0.097 0.000 0.991 280 Q CA 2.506 58.271 55.803 -0.064 0.000 0.851 280 Q CB -0.374 28.326 28.738 -0.064 0.000 0.911 280 Q HN 0.562 nan 8.270 nan 0.000 0.418 281 I N 1.092 121.554 120.570 -0.180 0.000 2.151 281 I HA -0.331 3.839 4.170 0.001 0.000 0.243 281 I C 1.982 177.964 176.117 -0.226 0.000 1.080 281 I CA 1.113 62.228 61.300 -0.307 0.000 1.339 281 I CB -0.339 37.310 38.000 -0.585 0.000 1.039 281 I HN 0.255 nan 8.210 nan 0.000 0.409 282 N N 0.685 119.311 118.700 -0.122 0.000 2.459 282 N HA -0.091 4.649 4.740 0.001 0.000 0.181 282 N C 1.067 176.668 175.510 0.152 0.000 1.046 282 N CA 0.742 53.885 53.050 0.156 0.000 0.904 282 N CB -0.186 38.419 38.487 0.196 0.000 0.964 282 N HN 0.410 nan 8.380 nan 0.000 0.444 283 N N 0.867 119.591 118.700 0.040 0.000 2.398 283 N HA -0.042 4.699 4.740 0.001 0.000 0.188 283 N C 0.002 175.507 175.510 -0.009 0.000 1.122 283 N CA 0.189 53.246 53.050 0.011 0.000 0.866 283 N CB -0.122 38.361 38.487 -0.006 0.000 0.970 283 N HN 0.158 nan 8.380 nan 0.000 0.462 284 N N 2.119 120.822 118.700 0.005 0.000 2.414 284 N HA 0.122 4.862 4.740 0.001 0.000 0.256 284 N C -1.755 173.752 175.510 -0.004 0.000 1.029 284 N CA -1.615 51.437 53.050 0.004 0.000 0.948 284 N CB 1.675 40.171 38.487 0.014 0.000 1.102 284 N HN 0.007 nan 8.380 nan 0.000 0.496 285 P HA -0.017 nan 4.420 nan 0.000 0.233 285 P C 1.314 178.505 177.300 -0.183 0.000 1.167 285 P CA 0.432 63.427 63.100 -0.175 0.000 0.770 285 P CB -0.142 31.456 31.700 -0.168 0.000 0.837 286 C N -2.988 116.280 119.300 -0.053 0.000 2.522 286 C HA 0.112 4.573 4.460 0.001 0.000 0.271 286 C C 1.204 176.314 174.990 0.200 0.000 1.425 286 C CA -0.833 58.180 59.018 -0.009 0.000 1.751 286 C CB -2.596 25.091 27.740 -0.088 0.000 1.775 286 C HN 0.112 nan 8.230 nan 0.000 0.557 287 Y N 0.267 120.571 120.300 0.007 0.000 2.326 287 Y HA 0.492 5.042 4.550 0.001 0.000 0.337 287 Y C 0.047 176.010 175.900 0.104 0.000 1.023 287 Y CA -1.435 56.746 58.100 0.135 0.000 1.143 287 Y CB 0.349 38.861 38.460 0.086 0.000 1.183 287 Y HN 0.361 nan 8.280 nan 0.000 0.485 288 W N 4.327 125.398 121.300 -0.381 0.000 3.127 288 W HA 0.424 5.084 4.660 0.000 0.000 0.344 288 W C 1.170 177.550 176.519 -0.231 0.000 1.151 288 W CA 0.509 57.703 57.345 -0.252 0.000 1.765 288 W CB 0.067 29.501 29.460 -0.043 0.000 1.085 288 W HN 1.058 nan 8.180 nan 0.000 0.596 289 G N 0.703 109.084 108.800 -0.698 0.000 2.539 289 G HA2 -0.312 3.648 3.960 0.001 0.000 0.256 289 G HA3 -0.312 3.648 3.960 0.001 0.000 0.256 289 G C -0.400 174.534 174.900 0.057 0.000 1.233 289 G CA -0.296 44.575 45.100 -0.382 0.000 0.936 289 G HN -0.063 nan 8.290 nan 0.000 0.571 290 V N 1.727 121.704 119.914 0.106 0.000 2.450 290 V HA 0.494 4.614 4.120 0.001 0.000 0.281 290 V C 0.723 176.912 176.094 0.159 0.000 1.019 290 V CA 1.725 64.110 62.300 0.141 0.000 1.062 290 V CB 0.616 32.505 31.823 0.109 0.000 0.979 290 V HN 0.920 nan 8.190 nan 0.000 0.477 291 M N 5.027 124.716 119.600 0.147 0.000 2.373 291 M HA 0.397 4.877 4.480 0.001 0.000 0.290 291 M C -1.700 174.652 176.300 0.086 0.000 1.143 291 M CA -0.676 54.699 55.300 0.125 0.000 0.949 291 M CB 2.229 34.915 32.600 0.143 0.000 1.756 291 M HN 0.733 nan 8.290 nan 0.000 0.494 292 D N 3.619 124.057 120.400 0.064 0.000 2.423 292 D HA 0.242 4.883 4.640 0.001 0.000 0.255 292 D C 0.711 176.962 176.300 -0.081 0.000 1.174 292 D CA -0.401 53.604 54.000 0.008 0.000 1.008 292 D CB 0.702 41.544 40.800 0.070 0.000 1.101 292 D HN 0.730 nan 8.370 nan 0.000 0.516 293 K N -0.579 119.638 120.400 -0.305 0.000 2.211 293 K HA -0.170 4.150 4.320 0.001 0.000 0.203 293 K C 1.498 177.924 176.600 -0.291 0.000 1.050 293 K CA 0.919 56.936 56.287 -0.449 0.000 0.945 293 K CB -0.566 31.365 32.500 -0.948 0.000 0.732 293 K HN 0.521 nan 8.250 nan 0.000 0.451 294 Y N 1.428 121.709 120.300 -0.030 0.000 2.263 294 Y HA -0.046 4.505 4.550 0.001 0.000 0.292 294 Y C 2.819 178.715 175.900 -0.007 0.000 1.130 294 Y CA 0.811 58.906 58.100 -0.008 0.000 1.179 294 Y CB -0.253 38.199 38.460 -0.014 0.000 0.998 294 Y HN 0.199 nan 8.280 nan 0.000 0.532 295 A N 0.324 123.220 122.820 0.127 0.000 1.929 295 A HA -0.046 4.275 4.320 0.001 0.000 0.216 295 A C 2.393 179.956 177.584 -0.035 0.000 1.176 295 A CA 1.399 53.462 52.037 0.044 0.000 0.628 295 A CB -1.082 17.944 19.000 0.043 0.000 0.816 295 A HN 0.400 nan 8.150 nan 0.000 0.444 296 A N 0.075 122.877 122.820 -0.030 0.000 1.902 296 A HA -0.185 4.135 4.320 0.001 0.000 0.217 296 A C 1.889 179.441 177.584 -0.053 0.000 1.181 296 A CA 1.712 53.708 52.037 -0.069 0.000 0.623 296 A CB -0.526 18.500 19.000 0.043 0.000 0.818 296 A HN 0.623 nan 8.150 nan 0.000 0.443 297 E N -0.303 119.909 120.200 0.021 0.000 2.110 297 E HA -0.070 4.280 4.350 0.001 0.000 0.193 297 E C 2.273 178.865 176.600 -0.013 0.000 0.988 297 E CA 0.866 57.271 56.400 0.009 0.000 0.804 297 E CB -0.262 29.482 29.700 0.072 0.000 0.745 297 E HN 0.635 nan 8.360 nan 0.000 0.458 298 A N 1.066 123.882 122.820 -0.006 0.000 1.873 298 A HA -0.143 4.177 4.320 0.001 0.000 0.215 298 A C 2.172 179.723 177.584 -0.055 0.000 1.186 298 A CA 0.975 53.002 52.037 -0.017 0.000 0.616 298 A CB -0.611 18.387 19.000 -0.003 0.000 0.823 298 A HN 0.129 nan 8.150 nan 0.000 0.442 299 L N -0.813 120.344 121.223 -0.110 0.000 2.083 299 L HA -0.142 4.198 4.340 0.001 0.000 0.209 299 L C 2.277 179.075 176.870 -0.120 0.000 1.083 299 L CA 1.030 55.774 54.840 -0.160 0.000 0.752 299 L CB -0.386 41.462 42.059 -0.351 0.000 0.899 299 L HN 0.346 nan 8.230 nan 0.000 0.433 300 L N -0.651 120.505 121.223 -0.112 0.000 2.509 300 L HA 0.008 4.348 4.340 0.001 0.000 0.222 300 L C 1.201 178.034 176.870 -0.062 0.000 1.123 300 L CA -0.207 54.581 54.840 -0.088 0.000 0.856 300 L CB -0.228 41.767 42.059 -0.107 0.000 0.985 300 L HN 0.244 nan 8.230 nan 0.000 0.456 301 E N 1.128 121.298 120.200 -0.050 0.000 2.765 301 E HA -0.120 4.231 4.350 0.001 0.000 0.256 301 E C 1.190 177.775 176.600 -0.026 0.000 0.935 301 E CA 0.808 57.188 56.400 -0.033 0.000 0.954 301 E CB 0.212 29.899 29.700 -0.021 0.000 0.908 301 E HN 0.386 nan 8.360 nan 0.000 0.500 302 G N 3.962 112.748 108.800 -0.024 0.000 2.184 302 G HA2 -0.314 3.646 3.960 0.001 0.000 0.264 302 G HA3 -0.314 3.646 3.960 0.001 0.000 0.264 302 G C 0.125 175.016 174.900 -0.016 0.000 0.975 302 G CA 0.665 45.755 45.100 -0.016 0.000 0.642 302 G HN 0.544 nan 8.290 nan 0.000 0.536 303 K N 0.865 121.252 120.400 -0.022 0.000 2.098 303 K HA 0.447 4.767 4.320 0.001 0.000 0.257 303 K C -2.410 174.184 176.600 -0.011 0.000 0.999 303 K CA -1.717 54.561 56.287 -0.015 0.000 0.924 303 K CB 0.844 33.334 32.500 -0.016 0.000 1.028 303 K HN 0.023 nan 8.250 nan 0.000 0.466 304 P HA -0.003 nan 4.420 nan 0.000 0.272 304 P C -0.792 176.508 177.300 0.001 0.000 1.223 304 P CA -0.260 62.839 63.100 -0.002 0.000 0.784 304 P CB 0.400 32.102 31.700 0.003 0.000 0.923 305 E N 1.594 121.786 120.200 -0.014 0.000 2.966 305 E HA 0.053 4.404 4.350 0.001 0.000 0.254 305 E C 1.145 177.749 176.600 0.007 0.000 0.923 305 E CA 1.592 57.975 56.400 -0.027 0.000 0.960 305 E CB -0.899 28.765 29.700 -0.060 0.000 0.901 305 E HN 0.748 nan 8.360 nan 0.000 0.525 306 G N 3.063 111.892 108.800 0.049 0.000 2.194 306 G HA2 -0.261 3.700 3.960 0.001 0.000 0.236 306 G HA3 -0.261 3.700 3.960 0.001 0.000 0.236 306 G C 0.345 175.356 174.900 0.186 0.000 0.987 306 G CA 0.112 45.264 45.100 0.086 0.000 0.635 306 G HN 0.650 nan 8.290 nan 0.000 0.520 307 T N 1.694 116.337 114.554 0.147 0.000 2.853 307 T HA 0.505 4.856 4.350 0.001 0.000 0.298 307 T C -0.115 174.730 174.700 0.242 0.000 0.978 307 T CA 1.067 63.253 62.100 0.143 0.000 1.152 307 T CB 0.396 69.296 68.868 0.053 0.000 0.914 307 T HN 1.139 nan 8.240 nan 0.000 0.539 308 F N 2.864 122.859 119.950 0.075 0.000 2.662 308 F HA 0.804 5.331 4.527 0.001 0.000 0.312 308 F C -2.082 173.789 175.800 0.117 0.000 1.113 308 F CA -1.828 56.237 58.000 0.109 0.000 0.951 308 F CB 1.123 40.197 39.000 0.123 0.000 1.344 308 F HN 0.427 nan 8.300 nan 0.000 0.462 309 L N 1.168 122.505 121.223 0.190 0.000 2.415 309 L HA 0.824 5.164 4.340 0.001 0.000 0.256 309 L C -1.910 175.222 176.870 0.436 0.000 1.010 309 L CA -1.140 53.788 54.840 0.147 0.000 0.826 309 L CB 1.451 43.508 42.059 -0.003 0.000 1.405 309 L HN 0.894 nan 8.230 nan 0.000 0.410 310 L N 2.118 123.620 121.223 0.465 0.000 2.309 310 L HA 0.900 5.241 4.340 0.001 0.000 0.282 310 L C -0.160 177.025 176.870 0.525 0.000 1.036 310 L CA 0.137 55.269 54.840 0.486 0.000 0.806 310 L CB 0.998 43.319 42.059 0.436 0.000 1.220 310 L HN 0.993 nan 8.230 nan 0.000 0.429 311 R N 1.304 122.106 120.500 0.504 0.000 2.795 311 R HA 0.580 4.921 4.340 0.001 0.000 0.268 311 R C -1.415 175.247 176.300 0.603 0.000 1.041 311 R CA -1.022 55.354 56.100 0.460 0.000 0.927 311 R CB 0.618 31.091 30.300 0.288 0.000 1.235 311 R HN 0.351 nan 8.270 nan 0.000 0.463 312 D N 1.129 121.841 120.400 0.520 0.000 2.389 312 D HA 0.100 4.740 4.640 0.001 0.000 0.247 312 D C -0.369 176.093 176.300 0.271 0.000 1.128 312 D CA 0.298 54.568 54.000 0.450 0.000 0.884 312 D CB 1.495 42.503 40.800 0.346 0.000 1.194 312 D HN 0.442 nan 8.370 nan 0.000 0.441 313 S N 1.052 116.885 115.700 0.221 0.000 2.548 313 S HA 0.353 4.824 4.470 0.001 0.000 0.277 313 S C 1.053 175.710 174.600 0.094 0.000 1.315 313 S CA -0.469 57.819 58.200 0.147 0.000 1.050 313 S CB 0.900 64.201 63.200 0.168 0.000 0.918 313 S HN 0.446 nan 8.310 nan 0.000 0.497 314 A N 4.359 127.216 122.820 0.061 0.000 2.167 314 A HA 0.117 4.438 4.320 0.001 0.000 0.214 314 A C 0.951 178.564 177.584 0.048 0.000 1.151 314 A CA 0.383 52.447 52.037 0.046 0.000 0.735 314 A CB -0.293 18.725 19.000 0.029 0.000 0.802 314 A HN 0.890 nan 8.150 nan 0.000 0.467 315 Q N -0.870 118.976 119.800 0.076 0.000 2.364 315 Q HA 0.352 4.693 4.340 0.001 0.000 0.267 315 Q C 1.290 177.340 176.000 0.083 0.000 0.999 315 Q CA 0.285 56.156 55.803 0.113 0.000 0.886 315 Q CB 0.415 29.289 28.738 0.227 0.000 1.243 315 Q HN 0.555 nan 8.270 nan 0.000 0.415 316 E N 2.715 122.934 120.200 0.032 0.000 2.150 316 E HA -0.168 4.183 4.350 0.001 0.000 0.193 316 E C 0.754 177.278 176.600 -0.128 0.000 0.985 316 E CA 1.562 57.940 56.400 -0.038 0.000 0.814 316 E CB -0.134 29.548 29.700 -0.030 0.000 0.752 316 E HN 0.606 nan 8.360 nan 0.000 0.466 317 D N -1.438 118.843 120.400 -0.200 0.000 2.339 317 D HA 0.154 4.794 4.640 0.001 0.000 0.217 317 D C -0.800 174.992 176.300 -0.847 0.000 1.050 317 D CA 0.187 53.871 54.000 -0.526 0.000 0.856 317 D CB 0.062 40.467 40.800 -0.658 0.000 0.922 317 D HN 0.551 nan 8.370 nan 0.000 0.518 318 Y N -0.484 119.777 120.300 -0.066 0.000 2.442 318 Y HA 0.300 4.851 4.550 0.001 0.000 0.344 318 Y C 1.088 176.919 175.900 -0.115 0.000 0.976 318 Y CA -0.786 57.283 58.100 -0.051 0.000 1.040 318 Y CB 1.832 40.302 38.460 0.018 0.000 1.228 318 Y HN -0.351 nan 8.280 nan 0.000 0.451 319 L N 1.159 122.336 121.223 -0.078 0.000 2.095 319 L HA 0.107 4.448 4.340 0.001 0.000 0.204 319 L C -0.409 176.230 176.870 -0.385 0.000 1.080 319 L CA 1.313 55.896 54.840 -0.429 0.000 0.759 319 L CB 0.133 41.689 42.059 -0.839 0.000 0.914 319 L HN 0.480 nan 8.230 nan 0.000 0.439 320 F N -1.882 118.214 119.950 0.244 0.000 2.588 320 F HA 0.420 4.947 4.527 0.001 0.000 0.314 320 F C -0.036 175.906 175.800 0.237 0.000 1.069 320 F CA -0.821 57.327 58.000 0.247 0.000 0.931 320 F CB 2.087 41.206 39.000 0.198 0.000 1.260 320 F HN -0.353 nan 8.300 nan 0.000 0.465 321 S N 0.724 116.704 115.700 0.467 0.000 2.595 321 S HA 0.700 5.170 4.470 0.001 0.000 0.281 321 S C -1.020 173.817 174.600 0.396 0.000 1.117 321 S CA -0.904 57.519 58.200 0.372 0.000 0.873 321 S CB 2.278 65.634 63.200 0.260 0.000 1.108 321 S HN 0.542 nan 8.310 nan 0.000 0.477 322 V N -0.047 120.105 119.914 0.396 0.000 2.612 322 V HA 0.886 5.006 4.120 0.001 0.000 0.301 322 V C -0.292 176.019 176.094 0.361 0.000 1.046 322 V CA -0.346 62.186 62.300 0.387 0.000 0.946 322 V CB 1.540 33.566 31.823 0.337 0.000 1.003 322 V HN 0.701 nan 8.190 nan 0.000 0.459 323 S N 4.384 120.281 115.700 0.328 0.000 2.502 323 S HA 0.920 5.391 4.470 0.001 0.000 0.304 323 S C -0.790 173.917 174.600 0.177 0.000 1.097 323 S CA -0.437 57.830 58.200 0.112 0.000 1.045 323 S CB 1.135 64.376 63.200 0.068 0.000 1.019 323 S HN 1.091 nan 8.310 nan 0.000 0.481 324 F N 0.156 120.029 119.950 -0.128 0.000 2.745 324 F HA 0.707 5.234 4.527 0.001 0.000 0.316 324 F C -0.983 174.745 175.800 -0.120 0.000 1.155 324 F CA -1.305 56.662 58.000 -0.055 0.000 0.937 324 F CB 1.015 39.990 39.000 -0.041 0.000 1.361 324 F HN 0.219 nan 8.300 nan 0.000 0.472 325 R N 2.158 122.693 120.500 0.058 0.000 2.445 325 R HA 0.683 5.024 4.340 0.001 0.000 0.308 325 R C -1.187 175.119 176.300 0.009 0.000 0.961 325 R CA -0.818 55.246 56.100 -0.060 0.000 0.862 325 R CB 1.899 32.189 30.300 -0.018 0.000 1.144 325 R HN 0.989 nan 8.270 nan 0.000 0.447 326 R N 1.785 122.220 120.500 -0.107 0.000 2.644 326 R HA 0.086 4.426 4.340 0.001 0.000 0.257 326 R C -0.834 175.355 176.300 -0.185 0.000 1.082 326 R CA -0.473 55.494 56.100 -0.223 0.000 0.927 326 R CB 0.854 31.020 30.300 -0.223 0.000 1.258 326 R HN 0.714 nan 8.270 nan 0.000 0.459 327 Y N 1.111 121.424 120.300 0.021 0.000 3.825 327 Y HA -0.328 4.222 4.550 0.001 0.000 0.221 327 Y C 0.352 176.245 175.900 -0.012 0.000 1.195 327 Y CA 0.896 59.000 58.100 0.007 0.000 1.699 327 Y CB -2.034 36.433 38.460 0.012 0.000 1.531 327 Y HN 0.772 nan 8.280 nan 0.000 0.640 328 S N -1.439 114.292 115.700 0.051 0.000 3.635 328 S HA -0.233 4.237 4.470 0.001 0.000 0.328 328 S C -0.006 174.597 174.600 0.005 0.000 1.135 328 S CA 1.154 59.367 58.200 0.021 0.000 0.942 328 S CB -0.738 62.482 63.200 0.033 0.000 0.930 328 S HN 0.526 nan 8.310 nan 0.000 0.512 329 R N 0.263 120.752 120.500 -0.018 0.000 2.795 329 R HA 0.591 4.931 4.340 0.001 0.000 0.275 329 R C -0.627 175.575 176.300 -0.164 0.000 0.981 329 R CA -0.725 55.338 56.100 -0.060 0.000 0.917 329 R CB 1.587 31.871 30.300 -0.026 0.000 1.202 329 R HN 0.140 nan 8.270 nan 0.000 0.469 330 S N 2.500 118.084 115.700 -0.193 0.000 2.411 330 S HA 0.472 4.942 4.470 0.001 0.000 0.294 330 S C 0.100 174.398 174.600 -0.504 0.000 1.115 330 S CA -0.535 57.466 58.200 -0.332 0.000 1.071 330 S CB 0.265 63.327 63.200 -0.230 0.000 0.967 330 S HN 0.246 nan 8.310 nan 0.000 0.488 331 L N 3.860 124.591 121.223 -0.819 0.000 2.319 331 L HA 0.653 4.994 4.340 0.001 0.000 0.267 331 L C -0.018 176.201 176.870 -1.084 0.000 1.011 331 L CA -0.952 53.369 54.840 -0.866 0.000 0.818 331 L CB 1.363 42.855 42.059 -0.945 0.000 1.316 331 L HN 0.564 nan 8.230 nan 0.000 0.432 332 H N 0.531 119.413 119.070 -0.312 0.000 2.865 332 H HA 0.766 5.322 4.556 0.001 0.000 0.372 332 H C -1.144 174.181 175.328 -0.004 0.000 1.173 332 H CA -0.974 55.005 56.048 -0.115 0.000 1.147 332 H CB 2.368 32.075 29.762 -0.091 0.000 1.805 332 H HN 0.635 nan 8.280 nan 0.000 0.553 333 A N 2.635 125.567 122.820 0.187 0.000 2.476 333 A HA 0.317 4.637 4.320 0.001 0.000 0.280 333 A C -0.095 177.625 177.584 0.227 0.000 1.081 333 A CA -0.927 51.157 52.037 0.078 0.000 0.753 333 A CB 0.967 19.770 19.000 -0.329 0.000 1.248 333 A HN 0.767 nan 8.150 nan 0.000 0.424 334 R N 2.902 123.490 120.500 0.146 0.000 2.438 334 R HA 0.524 4.864 4.340 0.001 0.000 0.287 334 R C -1.006 175.448 176.300 0.257 0.000 1.077 334 R CA -0.206 55.956 56.100 0.104 0.000 1.034 334 R CB 0.461 30.602 30.300 -0.266 0.000 0.993 334 R HN 0.529 nan 8.270 nan 0.000 0.459 335 I N 3.008 123.743 120.570 0.274 0.000 2.371 335 I HA 0.110 4.281 4.170 0.001 0.000 0.290 335 I C 0.406 176.673 176.117 0.250 0.000 1.028 335 I CA -0.103 61.315 61.300 0.198 0.000 1.345 335 I CB 1.096 39.217 38.000 0.202 0.000 1.407 335 I HN 0.623 nan 8.210 nan 0.000 0.501 336 E N 5.280 125.582 120.200 0.171 0.000 2.227 336 E HA 0.456 4.807 4.350 0.001 0.000 0.268 336 E C -0.845 175.796 176.600 0.068 0.000 0.990 336 E CA -0.849 55.662 56.400 0.186 0.000 0.856 336 E CB 1.826 31.572 29.700 0.076 0.000 1.159 336 E HN 0.500 nan 8.360 nan 0.000 0.401 337 Q N 0.883 120.650 119.800 -0.055 0.000 2.423 337 Q HA 0.622 4.962 4.340 0.001 0.000 0.278 337 Q C -1.862 174.023 176.000 -0.192 0.000 1.097 337 Q CA -0.898 54.693 55.803 -0.354 0.000 0.809 337 Q CB 1.771 30.048 28.738 -0.768 0.000 1.391 337 Q HN 0.621 nan 8.270 nan 0.000 0.428 338 W N 3.103 124.098 121.300 -0.508 0.000 3.818 338 W HA 0.393 5.054 4.660 0.001 0.000 0.283 338 W C -0.968 175.301 176.519 -0.418 0.000 1.265 338 W CA -0.304 56.817 57.345 -0.374 0.000 1.226 338 W CB 1.290 30.606 29.460 -0.239 0.000 1.281 338 W HN 0.981 nan 8.180 nan 0.000 0.539 339 N N 4.440 122.384 118.700 -1.260 0.000 2.735 339 N HA -0.284 4.457 4.740 0.001 0.000 0.248 339 N C 0.270 175.395 175.510 -0.642 0.000 1.083 339 N CA 2.237 54.604 53.050 -1.138 0.000 0.703 339 N CB -1.511 36.121 38.487 -1.424 0.000 1.005 339 N HN 0.797 nan 8.380 nan 0.000 0.550 340 H N -4.146 114.608 119.070 -0.526 0.000 3.237 340 H HA -0.189 4.368 4.556 0.001 0.000 0.231 340 H C -0.287 174.697 175.328 -0.573 0.000 1.148 340 H CA 1.310 57.083 56.048 -0.458 0.000 1.155 340 H CB -1.809 27.842 29.762 -0.185 0.000 1.210 340 H HN 0.509 nan 8.280 nan 0.000 0.317 341 N N 0.123 118.453 118.700 -0.617 0.000 2.404 341 N HA 0.502 5.243 4.740 0.001 0.000 0.297 341 N C -0.169 174.862 175.510 -0.799 0.000 1.163 341 N CA -0.346 52.398 53.050 -0.511 0.000 0.864 341 N CB 1.240 39.484 38.487 -0.405 0.000 1.247 341 N HN -0.084 nan 8.380 nan 0.000 0.510 342 F N 0.147 120.004 119.950 -0.154 0.000 2.508 342 F HA 0.557 5.084 4.527 0.001 0.000 0.325 342 F C 0.836 176.555 175.800 -0.135 0.000 1.090 342 F CA -0.506 57.407 58.000 -0.145 0.000 0.945 342 F CB 1.774 40.697 39.000 -0.129 0.000 1.156 342 F HN 0.463 nan 8.300 nan 0.000 0.463 343 S N 0.979 116.673 115.700 -0.009 0.000 2.661 343 S HA 0.503 4.973 4.470 0.001 0.000 0.268 343 S C -0.512 173.987 174.600 -0.169 0.000 1.162 343 S CA -0.801 57.344 58.200 -0.091 0.000 0.817 343 S CB 0.561 63.799 63.200 0.063 0.000 1.141 343 S HN 0.404 nan 8.310 nan 0.000 0.477 344 F N 0.616 120.648 119.950 0.137 0.000 2.789 344 F HA 0.385 4.912 4.527 0.001 0.000 0.300 344 F C 0.873 176.701 175.800 0.047 0.000 1.132 344 F CA 0.024 58.063 58.000 0.065 0.000 1.404 344 F CB 0.436 39.440 39.000 0.007 0.000 1.114 344 F HN 0.505 nan 8.300 nan 0.000 0.584 345 D N -0.175 120.339 120.400 0.190 0.000 2.386 345 D HA 0.382 5.022 4.640 0.001 0.000 0.247 345 D C 0.557 176.858 176.300 0.002 0.000 1.336 345 D CA -0.101 53.949 54.000 0.083 0.000 0.976 345 D CB 1.519 42.382 40.800 0.105 0.000 1.257 345 D HN 0.034 nan 8.370 nan 0.000 0.570 346 A N 2.779 125.520 122.820 -0.132 0.000 1.968 346 A HA -0.105 4.215 4.320 0.001 0.000 0.217 346 A C 1.242 178.656 177.584 -0.283 0.000 1.169 346 A CA 1.149 53.063 52.037 -0.205 0.000 0.638 346 A CB -0.416 18.395 19.000 -0.316 0.000 0.812 346 A HN 0.715 nan 8.150 nan 0.000 0.446 347 H N -1.816 117.140 119.070 -0.191 0.000 2.551 347 H HA 0.130 4.686 4.556 0.001 0.000 0.271 347 H C -0.448 174.734 175.328 -0.243 0.000 0.984 347 H CA 0.058 55.884 56.048 -0.370 0.000 1.164 347 H CB 0.436 30.003 29.762 -0.326 0.000 1.437 347 H HN 0.323 nan 8.280 nan 0.000 0.550 348 D N 1.186 121.573 120.400 -0.021 0.000 2.441 348 D HA 0.083 4.724 4.640 0.001 0.000 0.231 348 D C -1.863 174.467 176.300 0.050 0.000 1.073 348 D CA -2.678 51.326 54.000 0.008 0.000 0.850 348 D CB 1.569 42.389 40.800 0.034 0.000 1.062 348 D HN 0.062 nan 8.370 nan 0.000 0.524 349 P HA 0.055 nan 4.420 nan 0.000 0.245 349 P C 1.135 178.506 177.300 0.119 0.000 1.212 349 P CA 0.075 63.252 63.100 0.128 0.000 0.774 349 P CB 0.112 31.883 31.700 0.120 0.000 0.999 350 C N -0.587 118.766 119.300 0.087 0.000 2.440 350 C HA 0.016 4.476 4.460 0.001 0.000 0.278 350 C C 1.470 176.533 174.990 0.120 0.000 1.295 350 C CA 0.176 59.247 59.018 0.087 0.000 1.738 350 C CB -0.920 26.865 27.740 0.074 0.000 1.987 350 C HN 0.059 nan 8.230 nan 0.000 0.492 351 V N 1.814 121.818 119.914 0.150 0.000 2.637 351 V HA 0.072 4.192 4.120 0.001 0.000 0.296 351 V C 0.062 176.259 176.094 0.172 0.000 1.046 351 V CA -0.211 62.217 62.300 0.214 0.000 1.066 351 V CB 0.135 32.099 31.823 0.237 0.000 0.968 351 V HN 0.385 nan 8.190 nan 0.000 0.483 352 F N 6.174 126.123 119.950 -0.003 0.000 2.572 352 F HA 0.374 4.901 4.527 0.001 0.000 0.370 352 F C 0.414 176.135 175.800 -0.131 0.000 1.103 352 F CA 0.056 57.915 58.000 -0.236 0.000 1.286 352 F CB 0.085 38.747 39.000 -0.563 0.000 1.105 352 F HN 0.790 nan 8.300 nan 0.000 0.583 353 H N 1.788 120.284 119.070 -0.958 0.000 2.894 353 H HA 0.722 5.278 4.556 0.001 0.000 0.368 353 H C -1.357 173.414 175.328 -0.928 0.000 1.181 353 H CA -1.134 54.497 56.048 -0.694 0.000 1.146 353 H CB 1.538 31.118 29.762 -0.303 0.000 1.839 353 H HN 0.508 nan 8.280 nan 0.000 0.557 354 S N 0.317 115.895 115.700 -0.204 0.000 2.541 354 S HA 0.349 4.820 4.470 0.001 0.000 0.271 354 S C -2.410 172.251 174.600 0.102 0.000 1.133 354 S CA -1.648 56.496 58.200 -0.093 0.000 0.876 354 S CB 1.573 64.775 63.200 0.003 0.000 1.105 354 S HN 0.628 nan 8.310 nan 0.000 0.470 355 P HA 0.236 nan 4.420 nan 0.000 0.242 355 P C -0.439 177.031 177.300 0.284 0.000 1.197 355 P CA 0.589 63.781 63.100 0.153 0.000 0.765 355 P CB -0.103 31.646 31.700 0.082 0.000 0.936 356 D N -1.088 119.432 120.400 0.200 0.000 2.527 356 D HA 0.227 4.868 4.640 0.001 0.000 0.233 356 D C 1.398 177.637 176.300 -0.103 0.000 1.063 356 D CA -0.737 53.283 54.000 0.034 0.000 0.880 356 D CB 1.509 42.319 40.800 0.017 0.000 1.457 356 D HN -0.327 nan 8.370 nan 0.000 0.475 357 I N 0.621 120.977 120.570 -0.357 0.000 2.252 357 I HA -0.167 4.003 4.170 0.001 0.000 0.245 357 I C 2.118 178.144 176.117 -0.152 0.000 1.102 357 I CA 1.162 62.258 61.300 -0.341 0.000 1.385 357 I CB -0.949 36.756 38.000 -0.492 0.000 1.064 357 I HN 0.385 nan 8.210 nan 0.000 0.414 358 T N 0.969 115.450 114.554 -0.122 0.000 2.684 358 T HA -0.125 4.225 4.350 0.001 0.000 0.267 358 T C 1.883 176.593 174.700 0.018 0.000 1.036 358 T CA 1.678 63.749 62.100 -0.049 0.000 1.148 358 T CB -0.633 68.209 68.868 -0.043 0.000 0.863 358 T HN 0.533 nan 8.240 nan 0.000 0.436 359 G N 0.758 109.584 108.800 0.044 0.000 2.471 359 G HA2 -0.097 3.863 3.960 0.001 0.000 0.219 359 G HA3 -0.097 3.863 3.960 0.001 0.000 0.219 359 G C 1.486 176.515 174.900 0.215 0.000 1.125 359 G CA 0.488 45.657 45.100 0.116 0.000 0.775 359 G HN 0.416 nan 8.290 nan 0.000 0.548 360 L N 0.232 121.568 121.223 0.188 0.000 2.131 360 L HA 0.248 4.589 4.340 0.001 0.000 0.206 360 L C 2.624 179.665 176.870 0.284 0.000 1.087 360 L CA 1.101 56.113 54.840 0.287 0.000 0.767 360 L CB -0.267 41.851 42.059 0.098 0.000 0.917 360 L HN 0.163 nan 8.230 nan 0.000 0.441 361 L N -0.818 120.494 121.223 0.147 0.000 2.027 361 L HA -0.193 4.148 4.340 0.001 0.000 0.206 361 L C 2.453 179.355 176.870 0.052 0.000 1.074 361 L CA 1.518 56.415 54.840 0.095 0.000 0.745 361 L CB -0.784 41.303 42.059 0.047 0.000 0.898 361 L HN 0.294 nan 8.230 nan 0.000 0.433 362 E N -0.619 119.609 120.200 0.047 0.000 2.171 362 E HA -0.309 4.042 4.350 0.001 0.000 0.197 362 E C 2.017 178.567 176.600 -0.084 0.000 0.997 362 E CA 1.512 57.910 56.400 -0.002 0.000 0.810 362 E CB -0.209 29.502 29.700 0.019 0.000 0.738 362 E HN 0.487 nan 8.360 nan 0.000 0.467 363 H N -0.861 118.061 119.070 -0.246 0.000 2.457 363 H HA -0.109 4.447 4.556 0.001 0.000 0.294 363 H C 0.540 175.467 175.328 -0.668 0.000 1.064 363 H CA 1.259 56.925 56.048 -0.636 0.000 1.330 363 H CB 0.106 29.092 29.762 -1.293 0.000 1.395 363 H HN 0.172 nan 8.280 nan 0.000 0.541 364 Y N -0.170 119.973 120.300 -0.261 0.000 2.683 364 Y HA 0.195 4.745 4.550 0.001 0.000 0.297 364 Y C 1.826 177.533 175.900 -0.321 0.000 1.147 364 Y CA -0.337 57.569 58.100 -0.324 0.000 1.274 364 Y CB 0.378 38.699 38.460 -0.232 0.000 1.143 364 Y HN 0.105 nan 8.280 nan 0.000 0.527 365 K N 0.360 120.647 120.400 -0.187 0.000 2.167 365 K HA -0.095 4.225 4.320 0.001 0.000 0.203 365 K C -0.041 176.481 176.600 -0.131 0.000 1.052 365 K CA 0.746 56.950 56.287 -0.137 0.000 0.956 365 K CB 0.217 32.660 32.500 -0.096 0.000 0.735 365 K HN 0.114 nan 8.250 nan 0.000 0.451 366 D N 0.724 121.016 120.400 -0.181 0.000 2.396 366 D HA 0.087 4.727 4.640 0.001 0.000 0.225 366 D C -1.722 174.491 176.300 -0.145 0.000 1.121 366 D CA -2.555 51.354 54.000 -0.152 0.000 0.853 366 D CB 1.583 42.278 40.800 -0.176 0.000 1.043 366 D HN -0.032 nan 8.370 nan 0.000 0.500 367 P HA -0.156 nan 4.420 nan 0.000 0.216 367 P C 0.999 178.247 177.300 -0.086 0.000 1.153 367 P CA 0.924 63.967 63.100 -0.095 0.000 0.848 367 P CB 0.002 31.661 31.700 -0.067 0.000 0.787 368 S N -0.717 114.938 115.700 -0.074 0.000 2.555 368 S HA 0.170 4.641 4.470 0.001 0.000 0.230 368 S C 1.631 176.184 174.600 -0.078 0.000 0.978 368 S CA 0.599 58.763 58.200 -0.059 0.000 0.934 368 S CB -0.767 62.406 63.200 -0.045 0.000 0.766 368 S HN 0.183 nan 8.310 nan 0.000 0.533 369 A N 0.002 122.750 122.820 -0.120 0.000 2.701 369 A HA 0.561 4.882 4.320 0.001 0.000 0.297 369 A C 0.108 177.569 177.584 -0.205 0.000 1.197 369 A CA -0.510 51.432 52.037 -0.158 0.000 0.963 369 A CB -0.318 18.565 19.000 -0.196 0.000 1.175 369 A HN 0.491 nan 8.150 nan 0.000 0.531 370 C N 1.613 120.815 119.300 -0.163 0.000 2.351 370 C HA 0.657 5.118 4.460 0.001 0.000 0.326 370 C C 0.368 175.252 174.990 -0.177 0.000 1.272 370 C CA -0.754 58.160 59.018 -0.174 0.000 1.650 370 C CB 0.620 28.268 27.740 -0.153 0.000 2.257 370 C HN 0.614 nan 8.230 nan 0.000 0.505 371 M N 3.131 122.542 119.600 -0.316 0.000 2.291 371 M HA 0.274 4.755 4.480 0.001 0.000 0.324 371 M C 1.135 177.189 176.300 -0.411 0.000 1.148 371 M CA -0.201 54.846 55.300 -0.421 0.000 1.104 371 M CB 0.243 32.360 32.600 -0.805 0.000 1.483 371 M HN 0.829 nan 8.290 nan 0.000 0.467 372 F N 0.781 120.726 119.950 -0.009 0.000 2.192 372 F HA -0.212 4.315 4.527 0.001 0.000 0.301 372 F C 1.490 177.402 175.800 0.187 0.000 1.079 372 F CA 1.183 59.290 58.000 0.178 0.000 1.303 372 F CB -1.281 37.857 39.000 0.231 0.000 1.024 372 F HN 0.513 nan 8.300 nan 0.000 0.494 373 F N 0.092 119.874 119.950 -0.280 0.000 2.773 373 F HA 0.434 4.961 4.527 0.001 0.000 0.304 373 F C 0.091 175.845 175.800 -0.077 0.000 1.129 373 F CA -0.957 56.996 58.000 -0.079 0.000 1.378 373 F CB -1.011 37.875 39.000 -0.190 0.000 1.095 373 F HN -0.026 nan 8.300 nan 0.000 0.565 374 E N 1.551 121.464 120.200 -0.478 0.000 2.202 374 E HA 0.357 4.707 4.350 0.001 0.000 0.272 374 E C -2.439 173.878 176.600 -0.471 0.000 0.951 374 E CA -2.501 53.625 56.400 -0.456 0.000 0.813 374 E CB 1.110 30.560 29.700 -0.416 0.000 1.151 374 E HN -0.052 nan 8.360 nan 0.000 0.398 375 P HA -0.006 nan 4.420 nan 0.000 0.269 375 P C -1.126 175.598 177.300 -0.959 0.000 1.217 375 P CA -0.248 62.052 63.100 -1.332 0.000 0.783 375 P CB 0.412 31.086 31.700 -1.711 0.000 0.898 376 L N 3.349 123.967 121.223 -1.009 0.000 2.377 376 L HA 0.374 4.714 4.340 0.001 0.000 0.270 376 L C -1.172 175.437 176.870 -0.435 0.000 0.991 376 L CA 0.078 54.632 54.840 -0.477 0.000 0.851 376 L CB 0.421 42.331 42.059 -0.248 0.000 1.218 376 L HN 0.199 nan 8.230 nan 0.000 0.420 377 L N 4.844 125.815 121.223 -0.420 0.000 2.679 377 L HA 0.350 4.691 4.340 0.001 0.000 0.238 377 L C 0.866 177.579 176.870 -0.263 0.000 1.330 377 L CA 0.051 54.517 54.840 -0.623 0.000 0.935 377 L CB 0.656 41.994 42.059 -1.201 0.000 1.243 377 L HN 0.766 nan 8.230 nan 0.000 0.484 378 S N -2.237 113.500 115.700 0.061 0.000 2.497 378 S HA 0.128 4.598 4.470 0.001 0.000 0.218 378 S C 0.733 175.459 174.600 0.209 0.000 1.023 378 S CA -0.100 58.162 58.200 0.103 0.000 0.913 378 S CB 0.385 63.599 63.200 0.025 0.000 0.800 378 S HN 0.353 nan 8.310 nan 0.000 0.505 379 T N 4.788 119.525 114.554 0.304 0.000 3.008 379 T HA 0.457 4.807 4.350 0.001 0.000 0.328 379 T C -3.177 171.543 174.700 0.034 0.000 1.020 379 T CA -1.319 60.877 62.100 0.160 0.000 1.043 379 T CB 1.999 70.916 68.868 0.081 0.000 1.010 379 T HN 0.127 nan 8.240 nan 0.000 0.466 380 P HA 0.267 nan 4.420 nan 0.000 0.276 380 P C -0.573 176.571 177.300 -0.261 0.000 1.230 380 P CA -0.692 62.060 63.100 -0.581 0.000 0.776 380 P CB 0.922 32.406 31.700 -0.360 0.000 0.888 381 L N 4.800 125.890 121.223 -0.221 0.000 2.290 381 L HA 0.255 4.595 4.340 0.001 0.000 0.284 381 L C 0.087 177.090 176.870 0.221 0.000 1.078 381 L CA -0.302 54.562 54.840 0.040 0.000 0.815 381 L CB 0.103 42.193 42.059 0.051 0.000 1.162 381 L HN 0.244 nan 8.230 nan 0.000 0.435 382 I N 5.099 125.758 120.570 0.149 0.000 2.331 382 I HA 0.283 4.453 4.170 0.001 0.000 0.292 382 I C 0.647 176.585 176.117 -0.300 0.000 0.998 382 I CA -0.386 60.878 61.300 -0.061 0.000 1.267 382 I CB 0.933 38.879 38.000 -0.089 0.000 1.386 382 I HN 0.620 nan 8.210 nan 0.000 0.476 383 R N 4.147 124.077 120.500 -0.951 0.000 2.538 383 R HA 0.047 4.388 4.340 0.001 0.000 0.282 383 R C 0.662 176.382 176.300 -0.966 0.000 1.009 383 R CA 0.416 55.449 56.100 -1.779 0.000 1.063 383 R CB 0.559 29.759 30.300 -1.833 0.000 0.945 383 R HN 0.802 nan 8.270 nan 0.000 0.414 384 T N 1.382 115.495 114.554 -0.735 0.000 3.092 384 T HA 0.179 4.529 4.350 0.001 0.000 0.258 384 T C 0.027 174.659 174.700 -0.114 0.000 1.031 384 T CA -0.495 61.453 62.100 -0.253 0.000 0.925 384 T CB -0.257 68.622 68.868 0.019 0.000 1.036 384 T HN 0.454 nan 8.240 nan 0.000 0.544 385 F N -0.398 119.377 119.950 -0.293 0.000 2.613 385 F HA 0.898 5.426 4.527 0.001 0.000 0.314 385 F C -3.303 172.309 175.800 -0.313 0.000 1.075 385 F CA -3.086 54.788 58.000 -0.210 0.000 0.945 385 F CB 0.522 39.458 39.000 -0.106 0.000 1.310 385 F HN -0.285 nan 8.300 nan 0.000 0.467 386 P HA 0.385 nan 4.420 nan 0.000 0.286 386 P C -0.953 176.389 177.300 0.069 0.000 1.261 386 P CA -0.360 62.649 63.100 -0.152 0.000 0.821 386 P CB 1.053 32.736 31.700 -0.029 0.000 1.013 387 F N -0.011 119.995 119.950 0.095 0.000 2.426 387 F HA 0.159 4.686 4.527 0.000 0.000 0.309 387 F C 1.767 177.669 175.800 0.171 0.000 1.246 387 F CA -0.603 57.498 58.000 0.168 0.000 1.229 387 F CB 0.340 39.444 39.000 0.173 0.000 1.255 387 F HN 0.286 nan 8.300 nan 0.000 0.558 388 S N 1.132 117.082 115.700 0.417 0.000 2.576 388 S HA 0.047 4.517 4.470 0.001 0.000 0.276 388 S C 0.708 175.468 174.600 0.266 0.000 1.339 388 S CA -0.902 57.466 58.200 0.279 0.000 1.039 388 S CB 1.154 64.495 63.200 0.235 0.000 0.902 388 S HN 0.632 nan 8.310 nan 0.000 0.516 389 L N 1.896 123.227 121.223 0.180 0.000 2.079 389 L HA -0.127 4.214 4.340 0.001 0.000 0.210 389 L C 2.690 179.651 176.870 0.151 0.000 1.081 389 L CA 2.059 56.985 54.840 0.143 0.000 0.752 389 L CB -1.237 40.878 42.059 0.093 0.000 0.896 389 L HN 1.014 nan 8.230 nan 0.000 0.433 390 Q N -1.558 118.337 119.800 0.157 0.000 2.050 390 Q HA -0.305 4.035 4.340 0.001 0.000 0.202 390 Q C 2.301 178.483 176.000 0.303 0.000 0.980 390 Q CA 1.901 57.800 55.803 0.160 0.000 0.840 390 Q CB -0.216 28.558 28.738 0.060 0.000 0.898 390 Q HN 0.745 nan 8.270 nan 0.000 0.424 391 H N 0.043 119.277 119.070 0.274 0.000 2.387 391 H HA -0.097 4.460 4.556 0.001 0.000 0.299 391 H C 1.744 177.168 175.328 0.161 0.000 1.099 391 H CA 2.040 58.232 56.048 0.241 0.000 1.315 391 H CB -0.099 29.738 29.762 0.125 0.000 1.380 391 H HN 0.280 nan 8.280 nan 0.000 0.513 392 I N -0.834 119.823 120.570 0.145 0.000 2.252 392 I HA -0.311 3.859 4.170 0.001 0.000 0.245 392 I C 2.394 178.514 176.117 0.006 0.000 1.102 392 I CA 0.850 62.193 61.300 0.071 0.000 1.385 392 I CB -0.414 37.675 38.000 0.149 0.000 1.064 392 I HN 0.405 nan 8.210 nan 0.000 0.414 393 C N 0.525 119.854 119.300 0.047 0.000 2.413 393 C HA -0.182 4.278 4.460 0.001 0.000 0.276 393 C C 2.998 178.000 174.990 0.019 0.000 1.236 393 C CA 0.916 59.958 59.018 0.040 0.000 1.735 393 C CB -1.210 26.570 27.740 0.067 0.000 2.031 393 C HN 0.479 nan 8.230 nan 0.000 0.474 394 R N 1.124 121.642 120.500 0.029 0.000 2.096 394 R HA -0.203 4.138 4.340 0.001 0.000 0.240 394 R C 2.214 178.456 176.300 -0.096 0.000 1.139 394 R CA 2.624 58.720 56.100 -0.007 0.000 0.952 394 R CB -0.785 29.497 30.300 -0.030 0.000 0.854 394 R HN 0.731 nan 8.270 nan 0.000 0.436 395 T N -1.816 112.619 114.554 -0.198 0.000 2.777 395 T HA -0.058 4.293 4.350 0.001 0.000 0.266 395 T C 2.050 176.707 174.700 -0.072 0.000 1.040 395 T CA 1.383 63.378 62.100 -0.174 0.000 1.141 395 T CB -0.546 68.198 68.868 -0.205 0.000 0.868 395 T HN 0.076 nan 8.240 nan 0.000 0.444 396 V N 1.462 121.349 119.914 -0.044 0.000 2.343 396 V HA -0.054 4.066 4.120 0.001 0.000 0.247 396 V C 2.693 178.783 176.094 -0.006 0.000 1.051 396 V CA 1.518 63.808 62.300 -0.015 0.000 1.036 396 V CB -0.637 31.185 31.823 -0.002 0.000 0.654 396 V HN 0.486 nan 8.190 nan 0.000 0.451 397 I N -0.669 119.900 120.570 -0.002 0.000 2.202 397 I HA -0.260 3.910 4.170 0.001 0.000 0.242 397 I C 2.563 178.684 176.117 0.007 0.000 1.091 397 I CA 1.482 62.786 61.300 0.007 0.000 1.368 397 I CB -0.513 37.497 38.000 0.017 0.000 1.058 397 I HN 0.332 nan 8.210 nan 0.000 0.410 398 C N 0.591 119.894 119.300 0.005 0.000 2.411 398 C HA -0.168 4.292 4.460 0.001 0.000 0.279 398 C C 2.602 177.607 174.990 0.026 0.000 1.288 398 C CA 1.383 60.413 59.018 0.020 0.000 1.764 398 C CB -1.593 26.164 27.740 0.029 0.000 1.974 398 C HN 0.572 nan 8.230 nan 0.000 0.498 399 N N -0.074 118.633 118.700 0.011 0.000 2.331 399 N HA -0.084 4.656 4.740 0.001 0.000 0.180 399 N C 1.330 176.850 175.510 0.016 0.000 1.019 399 N CA 1.476 54.534 53.050 0.013 0.000 0.881 399 N CB -0.236 38.252 38.487 0.001 0.000 0.972 399 N HN 0.527 nan 8.380 nan 0.000 0.435 400 C N -1.639 117.668 119.300 0.013 0.000 2.533 400 C HA 0.249 4.709 4.460 0.001 0.000 0.272 400 C C 1.305 176.303 174.990 0.014 0.000 1.371 400 C CA -0.131 58.894 59.018 0.012 0.000 1.758 400 C CB -0.790 26.955 27.740 0.008 0.000 1.972 400 C HN 0.365 nan 8.230 nan 0.000 0.522 401 T N 0.145 114.709 114.554 0.018 0.000 2.905 401 T HA 0.567 4.918 4.350 0.001 0.000 0.283 401 T C 0.018 174.737 174.700 0.032 0.000 1.031 401 T CA 0.007 62.117 62.100 0.016 0.000 1.002 401 T CB 1.528 70.398 68.868 0.004 0.000 1.200 401 T HN 0.429 nan 8.240 nan 0.000 0.560 402 T N -1.091 113.483 114.554 0.034 0.000 2.910 402 T HA 0.421 4.771 4.350 0.001 0.000 0.287 402 T C 0.666 175.410 174.700 0.074 0.000 1.050 402 T CA -0.627 61.513 62.100 0.066 0.000 1.011 402 T CB 0.777 69.682 68.868 0.062 0.000 1.195 402 T HN 0.572 nan 8.240 nan 0.000 0.540 403 Y N 0.588 120.885 120.300 -0.005 0.000 2.114 403 Y HA -0.098 4.453 4.550 0.001 0.000 0.284 403 Y C 2.218 178.102 175.900 -0.028 0.000 1.143 403 Y CA 2.256 60.343 58.100 -0.022 0.000 1.135 403 Y CB -0.397 38.036 38.460 -0.045 0.000 0.980 403 Y HN 0.855 nan 8.280 nan 0.000 0.499 404 D N -0.894 119.599 120.400 0.154 0.000 2.178 404 D HA -0.121 4.520 4.640 0.001 0.000 0.201 404 D C 2.320 178.613 176.300 -0.011 0.000 0.980 404 D CA 1.437 55.476 54.000 0.065 0.000 0.842 404 D CB -0.583 40.256 40.800 0.065 0.000 0.948 404 D HN 0.493 nan 8.370 nan 0.000 0.472 405 G N 0.298 109.094 108.800 -0.007 0.000 2.462 405 G HA2 -0.243 3.717 3.960 0.001 0.000 0.220 405 G HA3 -0.243 3.717 3.960 0.001 0.000 0.220 405 G C 1.613 176.483 174.900 -0.051 0.000 1.121 405 G CA 0.404 45.491 45.100 -0.021 0.000 0.758 405 G HN 0.313 nan 8.290 nan 0.000 0.559 406 I N 0.834 121.344 120.570 -0.099 0.000 2.335 406 I HA -0.148 4.022 4.170 0.001 0.000 0.251 406 I C 2.142 178.196 176.117 -0.104 0.000 1.129 406 I CA 1.048 62.273 61.300 -0.125 0.000 1.402 406 I CB -0.120 37.744 38.000 -0.227 0.000 1.069 406 I HN 0.058 nan 8.210 nan 0.000 0.424 407 D N 1.046 121.382 120.400 -0.106 0.000 2.178 407 D HA -0.108 4.533 4.640 0.001 0.000 0.201 407 D C 2.069 178.342 176.300 -0.045 0.000 0.980 407 D CA 1.391 55.346 54.000 -0.074 0.000 0.842 407 D CB 0.036 40.799 40.800 -0.061 0.000 0.948 407 D HN 0.356 nan 8.370 nan 0.000 0.472 408 A N 0.257 123.055 122.820 -0.037 0.000 2.238 408 A HA 0.102 4.422 4.320 0.001 0.000 0.208 408 A C 1.057 178.629 177.584 -0.021 0.000 1.177 408 A CA -0.052 51.971 52.037 -0.024 0.000 0.804 408 A CB -0.308 18.681 19.000 -0.018 0.000 0.823 408 A HN 0.132 nan 8.150 nan 0.000 0.482 409 L N 0.678 121.886 121.223 -0.025 0.000 2.417 409 L HA 0.238 4.578 4.340 0.001 0.000 0.268 409 L C -1.720 175.142 176.870 -0.013 0.000 1.158 409 L CA -1.632 53.198 54.840 -0.017 0.000 0.819 409 L CB 0.514 42.563 42.059 -0.017 0.000 1.112 409 L HN 0.085 nan 8.230 nan 0.000 0.458 410 P HA 0.204 nan 4.420 nan 0.000 0.214 410 P C -0.831 176.467 177.300 -0.004 0.000 1.826 410 P CA 0.138 63.234 63.100 -0.006 0.000 0.977 410 P CB -0.460 31.238 31.700 -0.004 0.000 1.930 411 I N -2.503 118.064 120.570 -0.005 0.000 3.042 411 I HA 0.726 4.897 4.170 0.001 0.000 0.310 411 I C -2.806 173.309 176.117 -0.004 0.000 1.117 411 I CA -3.501 57.798 61.300 -0.002 0.000 1.003 411 I CB 1.627 39.630 38.000 0.004 0.000 1.228 411 I HN -0.266 nan 8.210 nan 0.000 0.443 412 P HA 0.213 nan 4.420 nan 0.000 0.273 412 P C 0.394 177.694 177.300 -0.000 0.000 1.250 412 P CA -0.436 62.663 63.100 -0.003 0.000 0.793 412 P CB 0.645 32.343 31.700 -0.003 0.000 1.011 413 S N -1.131 114.568 115.700 -0.001 0.000 2.461 413 S HA -0.124 4.347 4.470 0.001 0.000 0.228 413 S C 1.837 176.446 174.600 0.014 0.000 1.005 413 S CA 0.853 59.053 58.200 0.000 0.000 0.942 413 S CB -1.314 61.883 63.200 -0.004 0.000 0.776 413 S HN 0.593 nan 8.310 nan 0.000 0.514 414 S N 2.390 118.099 115.700 0.016 0.000 2.387 414 S HA -0.114 4.356 4.470 0.001 0.000 0.230 414 S C 1.837 176.467 174.600 0.050 0.000 1.035 414 S CA 1.282 59.498 58.200 0.028 0.000 1.014 414 S CB -0.575 62.632 63.200 0.012 0.000 0.836 414 S HN 0.327 nan 8.310 nan 0.000 0.466 415 M N 1.132 120.755 119.600 0.039 0.000 2.334 415 M HA 0.201 4.682 4.480 0.001 0.000 0.266 415 M C 2.062 178.421 176.300 0.099 0.000 1.082 415 M CA 1.038 56.381 55.300 0.072 0.000 1.141 415 M CB -0.810 31.810 32.600 0.034 0.000 1.380 415 M HN 0.382 nan 8.290 nan 0.000 0.440 416 K N 0.479 120.902 120.400 0.038 0.000 2.057 416 K HA -0.140 4.180 4.320 0.001 0.000 0.207 416 K C 1.958 178.559 176.600 0.001 0.000 1.049 416 K CA 1.087 57.370 56.287 -0.005 0.000 0.931 416 K CB -0.388 32.086 32.500 -0.043 0.000 0.714 416 K HN 0.210 nan 8.250 nan 0.000 0.440 417 L N 0.253 121.498 121.223 0.036 0.000 2.043 417 L HA -0.277 4.064 4.340 0.001 0.000 0.212 417 L C 2.383 179.320 176.870 0.112 0.000 1.075 417 L CA 1.526 56.401 54.840 0.059 0.000 0.752 417 L CB -0.281 41.822 42.059 0.073 0.000 0.891 417 L HN 0.209 nan 8.230 nan 0.000 0.432 418 Y N -0.047 120.265 120.300 0.021 0.000 2.220 418 Y HA -0.175 4.376 4.550 0.001 0.000 0.291 418 Y C 2.161 178.105 175.900 0.072 0.000 1.129 418 Y CA 1.706 59.838 58.100 0.054 0.000 1.161 418 Y CB -0.147 38.347 38.460 0.056 0.000 0.997 418 Y HN 0.110 nan 8.280 nan 0.000 0.522 419 L N 0.094 121.379 121.223 0.104 0.000 2.265 419 L HA -0.185 4.155 4.340 0.001 0.000 0.215 419 L C 1.898 178.758 176.870 -0.017 0.000 1.117 419 L CA 1.399 56.245 54.840 0.010 0.000 0.782 419 L CB -0.383 41.690 42.059 0.025 0.000 0.914 419 L HN 0.121 nan 8.230 nan 0.000 0.441 420 K N -0.286 120.094 120.400 -0.035 0.000 2.444 420 K HA -0.083 4.237 4.320 0.001 0.000 0.193 420 K C 1.686 178.413 176.600 0.212 0.000 1.024 420 K CA 0.050 56.331 56.287 -0.011 0.000 1.077 420 K CB 0.230 32.612 32.500 -0.195 0.000 0.833 420 K HN 0.227 nan 8.250 nan 0.000 0.517 421 E N 0.546 120.797 120.200 0.084 0.000 2.070 421 E HA -0.197 4.153 4.350 0.001 0.000 0.197 421 E C -0.157 176.383 176.600 -0.099 0.000 1.004 421 E CA 1.258 57.639 56.400 -0.033 0.000 0.805 421 E CB 0.020 29.548 29.700 -0.287 0.000 0.744 421 E HN 0.278 nan 8.360 nan 0.000 0.451 422 Y N 1.677 122.050 120.300 0.122 0.000 2.767 422 Y HA 0.131 4.681 4.550 0.001 0.000 0.354 422 Y C -0.007 175.994 175.900 0.168 0.000 1.292 422 Y CA -0.415 57.730 58.100 0.074 0.000 1.749 422 Y CB -0.226 38.287 38.460 0.089 0.000 1.841 422 Y HN 0.172 nan 8.280 nan 0.000 0.454 423 H N -0.331 118.809 119.070 0.117 0.000 2.771 423 H HA 0.493 5.049 4.556 0.001 0.000 0.367 423 H C -1.219 174.150 175.328 0.068 0.000 1.172 423 H CA -1.222 54.876 56.048 0.084 0.000 1.186 423 H CB 1.429 31.202 29.762 0.018 0.000 1.790 423 H HN 0.330 nan 8.280 nan 0.000 0.556 424 Y N -1.204 119.101 120.300 0.007 0.000 2.630 424 Y HA 0.593 5.144 4.550 0.001 0.000 0.337 424 Y C -0.914 174.953 175.900 -0.053 0.000 1.051 424 Y CA -1.350 56.691 58.100 -0.098 0.000 1.121 424 Y CB 1.078 39.554 38.460 0.027 0.000 1.299 424 Y HN 0.408 nan 8.280 nan 0.000 0.498 425 K N 1.116 121.518 120.400 0.004 0.000 2.316 425 K HA 0.511 4.832 4.320 0.001 0.000 0.267 425 K C -0.813 175.799 176.600 0.019 0.000 1.025 425 K CA -0.637 55.547 56.287 -0.171 0.000 0.896 425 K CB 1.062 33.135 32.500 -0.713 0.000 1.124 425 K HN 0.744 nan 8.250 nan 0.000 0.451 426 S N 1.589 117.328 115.700 0.066 0.000 2.422 426 S HA 0.183 4.654 4.470 0.001 0.000 0.298 426 S C 0.400 175.023 174.600 0.038 0.000 1.118 426 S CA -0.553 57.660 58.200 0.022 0.000 1.083 426 S CB 0.513 63.708 63.200 -0.009 0.000 0.971 426 S HN 0.456 nan 8.310 nan 0.000 0.478 427 K N 3.031 123.417 120.400 -0.024 0.000 2.440 427 K HA 0.352 4.672 4.320 0.001 0.000 0.206 427 K C -0.138 176.396 176.600 -0.109 0.000 1.025 427 K CA -0.175 56.096 56.287 -0.026 0.000 1.135 427 K CB 0.797 33.322 32.500 0.041 0.000 0.856 427 K HN 0.534 nan 8.250 nan 0.000 0.502 428 V N 0.364 120.187 119.914 -0.152 0.000 2.864 428 V HA 0.696 4.816 4.120 0.001 0.000 0.314 428 V C -0.639 175.397 176.094 -0.097 0.000 1.073 428 V CA -0.872 61.322 62.300 -0.176 0.000 0.956 428 V CB 2.148 33.741 31.823 -0.382 0.000 1.023 428 V HN 0.384 nan 8.190 nan 0.000 0.435 429 R N 0.000 120.458 120.500 -0.069 0.000 2.786 429 R HA 0.000 4.340 4.340 0.001 0.000 0.208 429 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 429 R CB 0.000 30.317 30.300 0.027 0.000 0.687 429 R HN 0.000 nan 8.270 nan 0.000 0.535