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 3ih6_1_C DATA FIRST_RESID 255 DATA SEQUENCE SNAYTVEPVX XXXXXXXXXX XXGTPLVAAX YHLPAAGSPD FVGLDLAATI DATA SEQUENCE LADTPSSRLY HALVPTKLAS GVFGFTXDQL DPGLAXFGAQ LQPGXDQDKA DATA SEQUENCE LQTLTATLES LSSKPFSQEE LERARSKWLT AWQQTYADPE KVGVALSEAI DATA SEQUENCE ASGDWRLFFL QRDRVREAKL DDVQRAAVAY LVRSNRTEGR YIPT 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 255 S HA 0.000 nan 4.470 nan 0.000 0.327 255 S C 0.000 174.669 174.600 0.115 0.000 1.055 255 S CA 0.000 58.258 58.200 0.097 0.000 1.107 255 S CB 0.000 63.256 63.200 0.094 0.000 0.593 256 N N 0.495 119.251 118.700 0.094 0.000 2.314 256 N HA 0.792 5.533 4.740 0.000 0.000 0.294 256 N C -1.216 174.236 175.510 -0.097 0.000 1.029 256 N CA -0.383 52.746 53.050 0.131 0.000 0.845 256 N CB 2.074 40.717 38.487 0.261 0.000 1.321 256 N HN 1.105 nan 8.380 nan 0.000 0.481 257 A N 2.012 124.559 122.820 -0.456 0.000 2.437 257 A HA 0.584 4.905 4.320 0.000 0.000 0.293 257 A C -2.003 175.444 177.584 -0.230 0.000 1.038 257 A CA -0.556 51.329 52.037 -0.253 0.000 0.708 257 A CB 1.082 19.963 19.000 -0.197 0.000 1.251 257 A HN 0.698 nan 8.150 nan 0.000 0.409 258 Y N 1.916 122.187 120.300 -0.048 0.000 2.317 258 Y HA 0.454 5.005 4.550 0.000 0.000 0.329 258 Y C -0.490 175.482 175.900 0.120 0.000 1.101 258 Y CA -0.063 58.105 58.100 0.114 0.000 1.228 258 Y CB 1.797 40.397 38.460 0.233 0.000 1.123 258 Y HN 0.632 nan 8.280 nan 0.000 0.457 259 T N 4.822 119.517 114.554 0.236 0.000 2.807 259 T HA 0.570 4.921 4.350 0.000 0.000 0.279 259 T C -1.339 173.545 174.700 0.307 0.000 0.993 259 T CA -0.624 61.602 62.100 0.211 0.000 0.970 259 T CB 1.737 70.638 68.868 0.055 0.000 0.950 259 T HN 0.348 nan 8.240 nan 0.000 0.441 260 V N 2.477 122.571 119.914 0.301 0.000 2.876 260 V HA 0.440 4.561 4.120 0.000 0.000 0.312 260 V C -0.163 176.094 176.094 0.272 0.000 1.085 260 V CA -1.037 61.446 62.300 0.305 0.000 0.945 260 V CB 2.008 34.008 31.823 0.294 0.000 1.017 260 V HN 0.979 nan 8.190 nan 0.000 0.428 261 E N 6.515 126.872 120.200 0.262 0.000 2.568 261 E HA 0.025 4.375 4.350 0.000 0.000 0.262 261 E C -1.463 175.220 176.600 0.138 0.000 0.961 261 E CA -0.547 55.977 56.400 0.207 0.000 0.945 261 E CB 0.975 30.744 29.700 0.116 0.000 0.924 261 E HN 0.603 nan 8.360 nan 0.000 0.467 262 P HA -0.089 nan 4.420 nan 0.000 0.206 262 P C 0.285 177.623 177.300 0.064 0.000 1.209 262 P CA 0.901 64.046 63.100 0.074 0.000 0.923 262 P CB -0.038 31.697 31.700 0.057 0.000 0.761 278 T N 1.930 116.532 114.554 0.079 0.000 2.840 278 T HA 0.827 5.177 4.350 0.000 0.000 0.287 278 T C -2.505 172.254 174.700 0.098 0.000 0.991 278 T CA -1.867 60.280 62.100 0.079 0.000 0.964 278 T CB 2.107 71.037 68.868 0.103 0.000 0.954 278 T HN 0.000 nan 8.240 nan 0.000 0.438 279 P HA 0.566 nan 4.420 nan 0.000 0.271 279 P C -0.995 176.389 177.300 0.140 0.000 1.244 279 P CA -0.346 62.765 63.100 0.019 0.000 0.793 279 P CB 0.810 32.490 31.700 -0.034 0.000 0.984 280 L N -0.310 121.026 121.223 0.189 0.000 2.505 280 L HA 0.512 4.852 4.340 0.000 0.000 0.259 280 L C -0.370 176.615 176.870 0.192 0.000 0.952 280 L CA -1.009 53.975 54.840 0.239 0.000 0.840 280 L CB 2.317 44.604 42.059 0.380 0.000 1.358 280 L HN 0.196 nan 8.230 nan 0.000 0.409 281 V N -0.508 119.486 119.914 0.133 0.000 2.656 281 V HA 1.070 5.190 4.120 0.000 0.000 0.307 281 V C -0.511 175.633 176.094 0.082 0.000 1.051 281 V CA -0.302 62.054 62.300 0.095 0.000 0.893 281 V CB 1.477 33.325 31.823 0.042 0.000 0.999 281 V HN 0.951 nan 8.190 nan 0.000 0.426 282 A N 3.026 125.910 122.820 0.107 0.000 2.564 282 A HA 1.126 5.446 4.320 0.000 0.000 0.288 282 A C -0.280 177.364 177.584 0.101 0.000 1.164 282 A CA -0.305 51.810 52.037 0.129 0.000 0.712 282 A CB 1.711 20.864 19.000 0.255 0.000 1.303 282 A HN 2.587 nan 8.150 nan 0.000 0.418 286 H N 2.490 121.741 119.070 0.301 0.000 2.722 286 H HA 0.447 5.003 4.556 0.000 0.000 0.328 286 H C -0.394 175.054 175.328 0.201 0.000 1.067 286 H CA -0.658 55.523 56.048 0.222 0.000 1.447 286 H CB 0.684 30.564 29.762 0.196 0.000 1.469 286 H HN 0.305 nan 8.280 nan 0.000 0.544 287 L N 4.809 126.162 121.223 0.217 0.000 2.436 287 L HA 0.221 4.562 4.340 0.000 0.000 0.265 287 L C -1.684 175.169 176.870 -0.028 0.000 1.168 287 L CA -2.119 52.728 54.840 0.012 0.000 0.815 287 L CB 0.231 42.362 42.059 0.121 0.000 1.109 287 L HN 0.508 nan 8.230 nan 0.000 0.462 288 P HA 0.062 nan 4.420 nan 0.000 0.272 288 P C -0.693 176.690 177.300 0.137 0.000 1.230 288 P CA -0.486 62.568 63.100 -0.076 0.000 0.788 288 P CB 0.495 32.075 31.700 -0.198 0.000 0.949 289 A N 1.963 124.855 122.820 0.120 0.000 2.598 289 A HA 0.162 4.482 4.320 0.000 0.000 0.239 289 A C 1.853 179.445 177.584 0.014 0.000 1.032 289 A CA 0.558 52.636 52.037 0.068 0.000 0.760 289 A CB -0.723 18.306 19.000 0.049 0.000 0.946 289 A HN 0.655 nan 8.150 nan 0.000 0.512 290 A N 3.158 125.859 122.820 -0.198 0.000 1.929 290 A HA -0.136 4.184 4.320 0.000 0.000 0.221 290 A C 2.223 179.596 177.584 -0.352 0.000 1.211 290 A CA 2.686 54.321 52.037 -0.670 0.000 0.657 290 A CB -1.196 17.477 19.000 -0.545 0.000 0.827 290 A HN 1.724 nan 8.150 nan 0.000 0.462 291 G N -0.734 107.980 108.800 -0.144 0.000 2.813 291 G HA2 0.237 4.198 3.960 0.000 0.000 0.209 291 G HA3 0.237 4.198 3.960 0.000 0.000 0.209 291 G C 0.861 175.759 174.900 -0.004 0.000 1.150 291 G CA 0.811 45.872 45.100 -0.066 0.000 0.785 291 G HN 0.857 nan 8.290 nan 0.000 0.535 292 S N 0.465 116.187 115.700 0.036 0.000 2.576 292 S HA 0.301 4.771 4.470 0.000 0.000 0.276 292 S C -1.547 173.109 174.600 0.094 0.000 1.339 292 S CA -1.019 57.224 58.200 0.073 0.000 1.039 292 S CB 1.873 65.135 63.200 0.103 0.000 0.902 292 S HN -0.086 nan 8.310 nan 0.000 0.516 293 P HA -0.035 nan 4.420 nan 0.000 0.218 293 P C 0.451 177.787 177.300 0.061 0.000 1.149 293 P CA 0.984 64.115 63.100 0.050 0.000 0.817 293 P CB -0.024 31.694 31.700 0.030 0.000 0.785 294 D N -1.946 118.505 120.400 0.086 0.000 2.312 294 D HA -0.096 4.544 4.640 0.000 0.000 0.211 294 D C 1.485 177.785 176.300 -0.001 0.000 0.964 294 D CA 0.428 54.465 54.000 0.062 0.000 0.877 294 D CB -0.830 40.056 40.800 0.142 0.000 0.924 294 D HN 0.136 nan 8.370 nan 0.000 0.515 295 F N 1.499 121.409 119.950 -0.066 0.000 2.091 295 F HA -0.282 4.245 4.527 0.000 0.000 0.299 295 F C 2.151 177.919 175.800 -0.054 0.000 1.103 295 F CA 1.596 59.553 58.000 -0.072 0.000 1.228 295 F CB -0.200 38.781 39.000 -0.031 0.000 0.984 295 F HN -0.033 nan 8.300 nan 0.000 0.477 296 V N -0.980 118.935 119.914 0.002 0.000 2.548 296 V HA 0.022 4.143 4.120 0.000 0.000 0.249 296 V C 2.501 178.444 176.094 -0.251 0.000 1.055 296 V CA 1.576 63.777 62.300 -0.166 0.000 1.065 296 V CB -1.965 29.723 31.823 -0.225 0.000 0.681 296 V HN 0.406 nan 8.190 nan 0.000 0.462 297 G N 0.907 109.604 108.800 -0.172 0.000 2.491 297 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 297 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 297 G C 1.579 176.399 174.900 -0.133 0.000 1.180 297 G CA 1.549 46.574 45.100 -0.124 0.000 0.774 297 G HN 0.527 nan 8.290 nan 0.000 0.562 298 L N 0.107 121.220 121.223 -0.184 0.000 2.093 298 L HA -0.038 4.302 4.340 0.000 0.000 0.208 298 L C 2.576 179.324 176.870 -0.203 0.000 1.085 298 L CA 1.130 55.863 54.840 -0.178 0.000 0.755 298 L CB -0.283 41.626 42.059 -0.251 0.000 0.904 298 L HN 0.139 nan 8.230 nan 0.000 0.435 299 D N 0.200 120.401 120.400 -0.331 0.000 2.104 299 D HA -0.172 4.468 4.640 0.000 0.000 0.194 299 D C 2.265 178.546 176.300 -0.032 0.000 0.994 299 D CA 1.417 55.321 54.000 -0.160 0.000 0.830 299 D CB 0.059 40.821 40.800 -0.064 0.000 0.959 299 D HN 0.235 nan 8.370 nan 0.000 0.452 300 L N 0.354 121.514 121.223 -0.105 0.000 2.056 300 L HA -0.080 4.260 4.340 0.000 0.000 0.207 300 L C 2.747 179.518 176.870 -0.165 0.000 1.078 300 L CA 1.047 55.821 54.840 -0.111 0.000 0.749 300 L CB -0.510 41.435 42.059 -0.191 0.000 0.901 300 L HN -0.048 nan 8.230 nan 0.000 0.433 301 A N 0.460 123.173 122.820 -0.180 0.000 1.892 301 A HA -0.276 4.044 4.320 0.000 0.000 0.218 301 A C 2.532 180.101 177.584 -0.025 0.000 1.188 301 A CA 2.150 54.065 52.037 -0.203 0.000 0.631 301 A CB -0.862 18.171 19.000 0.054 0.000 0.822 301 A HN 0.418 nan 8.150 nan 0.000 0.447 302 A N -1.478 121.406 122.820 0.106 0.000 1.972 302 A HA -0.053 4.267 4.320 0.000 0.000 0.219 302 A C 2.269 179.941 177.584 0.147 0.000 1.169 302 A CA 2.214 54.419 52.037 0.280 0.000 0.635 302 A CB -1.110 17.945 19.000 0.092 0.000 0.810 302 A HN 0.452 nan 8.150 nan 0.000 0.446 303 T N 0.638 115.210 114.554 0.030 0.000 2.777 303 T HA -0.076 4.275 4.350 0.000 0.000 0.266 303 T C 1.797 176.479 174.700 -0.029 0.000 1.040 303 T CA 1.392 63.493 62.100 0.002 0.000 1.141 303 T CB -0.345 68.528 68.868 0.008 0.000 0.868 303 T HN 0.441 nan 8.240 nan 0.000 0.444 304 I N 0.963 121.461 120.570 -0.119 0.000 2.208 304 I HA -0.128 4.042 4.170 0.000 0.000 0.245 304 I C 2.259 178.368 176.117 -0.015 0.000 1.097 304 I CA 1.475 62.685 61.300 -0.151 0.000 1.363 304 I CB -0.868 36.855 38.000 -0.462 0.000 1.051 304 I HN 0.255 nan 8.210 nan 0.000 0.413 305 L N 0.306 121.548 121.223 0.031 0.000 2.217 305 L HA -0.061 4.279 4.340 0.000 0.000 0.211 305 L C 2.283 179.202 176.870 0.082 0.000 1.107 305 L CA 1.171 56.049 54.840 0.064 0.000 0.783 305 L CB -0.263 41.793 42.059 -0.005 0.000 0.919 305 L HN 0.268 nan 8.230 nan 0.000 0.442 306 A N -2.508 120.379 122.820 0.112 0.000 2.263 306 A HA 0.089 4.410 4.320 0.000 0.000 0.200 306 A C 0.127 177.725 177.584 0.023 0.000 1.428 306 A CA -0.239 51.855 52.037 0.096 0.000 1.050 306 A CB 0.291 19.395 19.000 0.173 0.000 1.226 306 A HN 0.185 nan 8.150 nan 0.000 0.501 307 D N 1.697 122.100 120.400 0.004 0.000 2.249 307 D HA 0.479 5.119 4.640 0.000 0.000 0.246 307 D C 0.266 176.537 176.300 -0.048 0.000 1.114 307 D CA 1.645 55.632 54.000 -0.021 0.000 0.854 307 D CB 0.483 41.272 40.800 -0.019 0.000 1.132 307 D HN 0.746 nan 8.370 nan 0.000 0.461 308 T N 0.827 115.328 114.554 -0.089 0.000 0.541 308 T HA -0.119 4.231 4.350 0.000 0.000 0.774 308 T C -2.114 172.366 174.700 -0.367 0.000 0.992 308 T CA -0.376 61.619 62.100 -0.175 0.000 4.077 308 T CB -1.393 67.405 68.868 -0.117 0.000 2.303 308 T HN 0.299 nan 8.240 nan 0.000 0.398 309 P HA 0.097 nan 4.420 nan 0.000 0.228 309 P C 1.292 178.308 177.300 -0.473 0.000 1.151 309 P CA 1.172 63.736 63.100 -0.893 0.000 0.770 309 P CB -0.067 31.254 31.700 -0.632 0.000 0.786 310 S N -1.170 114.408 115.700 -0.202 0.000 2.593 310 S HA 0.047 4.517 4.470 0.000 0.000 0.217 310 S C 0.899 175.572 174.600 0.122 0.000 0.966 310 S CA -0.088 58.133 58.200 0.035 0.000 0.914 310 S CB -0.557 62.684 63.200 0.067 0.000 0.776 310 S HN 0.278 nan 8.310 nan 0.000 0.523 311 S N 1.611 117.327 115.700 0.026 0.000 2.585 311 S HA 0.264 4.735 4.470 0.000 0.000 0.273 311 S C 1.252 175.958 174.600 0.175 0.000 1.339 311 S CA -0.689 57.565 58.200 0.089 0.000 1.028 311 S CB 0.716 63.947 63.200 0.051 0.000 0.906 311 S HN 0.117 nan 8.310 nan 0.000 0.528 312 R N 1.374 121.963 120.500 0.147 0.000 2.096 312 R HA 0.017 4.357 4.340 0.000 0.000 0.235 312 R C 2.053 178.405 176.300 0.086 0.000 1.127 312 R CA 1.263 57.441 56.100 0.130 0.000 0.968 312 R CB -1.519 28.828 30.300 0.078 0.000 0.861 312 R HN 0.740 nan 8.270 nan 0.000 0.440 313 L N -0.848 120.399 121.223 0.041 0.000 2.056 313 L HA -0.176 4.165 4.340 0.000 0.000 0.207 313 L C 2.413 179.290 176.870 0.012 0.000 1.078 313 L CA 1.284 56.120 54.840 -0.006 0.000 0.749 313 L CB -0.558 41.478 42.059 -0.038 0.000 0.901 313 L HN 0.093 nan 8.230 nan 0.000 0.433 314 Y N 0.079 120.337 120.300 -0.071 0.000 2.145 314 Y HA -0.294 4.256 4.550 0.001 0.000 0.286 314 Y C 2.928 178.755 175.900 -0.122 0.000 1.145 314 Y CA 1.747 59.776 58.100 -0.119 0.000 1.148 314 Y CB -0.125 38.232 38.460 -0.172 0.000 0.981 314 Y HN 0.190 nan 8.280 nan 0.000 0.507 315 H N -1.161 118.003 119.070 0.156 0.000 2.421 315 H HA -0.066 4.490 4.556 0.000 0.000 0.298 315 H C 2.175 177.499 175.328 -0.007 0.000 1.087 315 H CA 1.239 57.334 56.048 0.078 0.000 1.330 315 H CB -0.376 29.427 29.762 0.069 0.000 1.388 315 H HN 0.470 nan 8.280 nan 0.000 0.526 316 A N 0.073 122.943 122.820 0.083 0.000 2.123 316 A HA 0.080 4.400 4.320 0.000 0.000 0.214 316 A C 2.275 179.830 177.584 -0.048 0.000 1.152 316 A CA 0.566 52.609 52.037 0.010 0.000 0.728 316 A CB -0.029 18.967 19.000 -0.006 0.000 0.814 316 A HN 0.289 nan 8.150 nan 0.000 0.464 317 L N -2.032 119.127 121.223 -0.107 0.000 2.803 317 L HA 0.111 4.451 4.340 0.000 0.000 0.246 317 L C 1.754 178.490 176.870 -0.224 0.000 1.100 317 L CA 0.142 54.890 54.840 -0.153 0.000 0.919 317 L CB 0.551 42.511 42.059 -0.165 0.000 1.285 317 L HN 0.140 nan 8.230 nan 0.000 0.522 318 V N 0.325 120.028 119.914 -0.352 0.000 2.492 318 V HA 0.044 4.164 4.120 0.000 0.000 0.241 318 V C -0.579 175.392 176.094 -0.205 0.000 1.041 318 V CA 0.877 62.926 62.300 -0.419 0.000 1.057 318 V CB -1.309 29.930 31.823 -0.973 0.000 0.711 318 V HN 0.228 nan 8.190 nan 0.000 0.468 319 P HA -0.110 nan 4.420 nan 0.000 0.219 319 P C 1.665 178.949 177.300 -0.027 0.000 1.150 319 P CA 1.845 64.927 63.100 -0.030 0.000 0.814 319 P CB -0.386 31.337 31.700 0.038 0.000 0.787 320 T N -3.006 111.526 114.554 -0.038 0.000 3.098 320 T HA -0.025 4.325 4.350 0.000 0.000 0.266 320 T C 0.993 175.669 174.700 -0.041 0.000 1.145 320 T CA 0.255 62.336 62.100 -0.032 0.000 1.092 320 T CB -0.996 67.852 68.868 -0.033 0.000 0.908 320 T HN 0.134 nan 8.240 nan 0.000 0.526 321 K N -0.679 119.686 120.400 -0.058 0.000 3.069 321 K HA -0.195 4.125 4.320 0.000 0.000 0.267 321 K C 0.998 177.566 176.600 -0.053 0.000 1.082 321 K CA 0.603 56.858 56.287 -0.054 0.000 0.782 321 K CB -2.280 30.201 32.500 -0.031 0.000 1.230 321 K HN 0.581 nan 8.250 nan 0.000 0.488 322 L N -1.487 119.696 121.223 -0.067 0.000 2.554 322 L HA 0.645 4.985 4.340 0.000 0.000 0.225 322 L C 0.842 177.671 176.870 -0.069 0.000 1.104 322 L CA 1.377 56.182 54.840 -0.058 0.000 0.866 322 L CB -0.192 41.835 42.059 -0.055 0.000 1.047 322 L HN 0.440 nan 8.230 nan 0.000 0.468 323 A N -2.653 120.109 122.820 -0.097 0.000 2.610 323 A HA 0.579 4.899 4.320 0.000 0.000 0.291 323 A C 0.655 178.168 177.584 -0.118 0.000 1.086 323 A CA 0.489 52.467 52.037 -0.099 0.000 0.677 323 A CB 0.582 19.507 19.000 -0.126 0.000 1.278 323 A HN 0.442 nan 8.150 nan 0.000 0.414 324 S N -0.585 115.075 115.700 -0.068 0.000 2.497 324 S HA 0.466 4.936 4.470 0.000 0.000 0.218 324 S C 0.700 175.289 174.600 -0.018 0.000 1.023 324 S CA 1.132 59.309 58.200 -0.038 0.000 0.913 324 S CB -0.017 63.198 63.200 0.024 0.000 0.800 324 S HN 2.096 nan 8.310 nan 0.000 0.505 325 G N 0.368 109.156 108.800 -0.020 0.000 2.698 325 G HA2 0.546 4.506 3.960 0.000 0.000 0.293 325 G HA3 0.546 4.506 3.960 0.000 0.000 0.293 325 G C -1.352 173.500 174.900 -0.080 0.000 1.437 325 G CA -0.088 45.036 45.100 0.041 0.000 0.852 325 G HN 0.823 nan 8.290 nan 0.000 0.499 326 V N -1.426 118.434 119.914 -0.089 0.000 3.040 326 V HA 0.975 5.095 4.120 0.000 0.000 0.312 326 V C -0.685 175.212 176.094 -0.329 0.000 1.115 326 V CA -1.289 60.847 62.300 -0.273 0.000 0.998 326 V CB 1.281 33.018 31.823 -0.144 0.000 1.042 326 V HN 1.321 nan 8.190 nan 0.000 0.433 327 F N -0.379 119.400 119.950 -0.285 0.000 2.664 327 F HA 1.081 5.608 4.527 0.000 0.000 0.317 327 F C 0.013 175.663 175.800 -0.250 0.000 1.108 327 F CA -0.608 57.149 58.000 -0.405 0.000 0.957 327 F CB 1.820 40.504 39.000 -0.527 0.000 1.365 327 F HN 1.036 nan 8.300 nan 0.000 0.475 328 G N 0.781 109.369 108.800 -0.353 0.000 2.750 328 G HA2 0.588 4.549 3.960 0.000 0.000 0.298 328 G HA3 0.588 4.549 3.960 0.000 0.000 0.298 328 G C -2.354 172.089 174.900 -0.762 0.000 1.412 328 G CA -0.803 44.056 45.100 -0.401 0.000 1.078 328 G HN 0.597 nan 8.290 nan 0.000 0.573 329 F N 0.801 120.650 119.950 -0.169 0.000 2.608 329 F HA 0.720 5.248 4.527 0.000 0.000 0.309 329 F C 0.630 176.347 175.800 -0.138 0.000 1.103 329 F CA -0.758 57.191 58.000 -0.084 0.000 0.954 329 F CB 2.737 41.728 39.000 -0.015 0.000 1.267 329 F HN 0.656 nan 8.300 nan 0.000 0.444 333 Q N 0.429 120.264 119.800 0.059 0.000 2.234 333 Q HA 0.090 4.430 4.340 0.000 0.000 0.206 333 Q C 1.146 177.161 176.000 0.024 0.000 0.980 333 Q CA 1.048 56.866 55.803 0.026 0.000 0.869 333 Q CB -0.546 28.199 28.738 0.011 0.000 0.912 333 Q HN 0.290 nan 8.270 nan 0.000 0.436 334 L N 1.888 123.134 121.223 0.038 0.000 2.452 334 L HA 0.311 4.652 4.340 0.000 0.000 0.267 334 L C -0.660 176.233 176.870 0.039 0.000 1.188 334 L CA -0.136 54.724 54.840 0.035 0.000 0.821 334 L CB 1.531 43.617 42.059 0.044 0.000 1.102 334 L HN 0.338 nan 8.230 nan 0.000 0.470 335 D N 2.480 122.895 120.400 0.025 0.000 2.421 335 D HA 0.383 5.023 4.640 0.000 0.000 0.254 335 D C -1.983 174.320 176.300 0.004 0.000 1.238 335 D CA -0.743 53.268 54.000 0.018 0.000 0.919 335 D CB 1.052 41.859 40.800 0.011 0.000 1.152 335 D HN 0.344 nan 8.370 nan 0.000 0.552 336 P HA 0.409 nan 4.420 nan 0.000 0.276 336 P C 0.452 177.793 177.300 0.070 0.000 1.244 336 P CA -0.546 62.563 63.100 0.015 0.000 0.801 336 P CB 0.729 32.397 31.700 -0.053 0.000 1.006 337 G N 0.766 109.630 108.800 0.105 0.000 2.441 337 G HA2 0.502 4.463 3.960 0.000 0.000 0.243 337 G HA3 0.502 4.463 3.960 0.000 0.000 0.243 337 G C -0.706 174.305 174.900 0.185 0.000 1.281 337 G CA -0.520 44.669 45.100 0.149 0.000 0.854 337 G HN 0.453 nan 8.290 nan 0.000 0.560 338 L N 0.762 122.087 121.223 0.170 0.000 2.388 338 L HA 0.752 5.092 4.340 0.000 0.000 0.264 338 L C 0.416 177.364 176.870 0.130 0.000 0.998 338 L CA -1.171 53.777 54.840 0.181 0.000 0.817 338 L CB 2.011 44.173 42.059 0.172 0.000 1.338 338 L HN 0.659 nan 8.230 nan 0.000 0.414 342 G N 0.101 108.696 108.800 -0.342 0.000 2.506 342 G HA2 0.818 4.778 3.960 0.000 0.000 0.292 342 G HA3 0.818 4.778 3.960 0.000 0.000 0.292 342 G C -2.401 171.841 174.900 -1.098 0.000 1.425 342 G CA -0.256 44.358 45.100 -0.809 0.000 0.788 342 G HN 1.084 nan 8.290 nan 0.000 0.490 343 A N -0.257 122.188 122.820 -0.625 0.000 2.414 343 A HA 0.812 5.132 4.320 0.000 0.000 0.306 343 A C -0.485 177.035 177.584 -0.105 0.000 1.054 343 A CA -0.521 51.305 52.037 -0.352 0.000 0.724 343 A CB 1.973 20.863 19.000 -0.184 0.000 1.267 343 A HN 0.708 nan 8.150 nan 0.000 0.418 344 Q N 1.721 121.510 119.800 -0.018 0.000 2.314 344 Q HA 0.593 4.933 4.340 0.000 0.000 0.259 344 Q C -1.630 174.413 176.000 0.072 0.000 0.951 344 Q CA -0.468 55.419 55.803 0.140 0.000 0.909 344 Q CB 0.810 29.688 28.738 0.234 0.000 1.236 344 Q HN 0.666 nan 8.270 nan 0.000 0.444 345 L N 2.584 123.858 121.223 0.084 0.000 2.334 345 L HA 0.416 4.756 4.340 0.000 0.000 0.270 345 L C -0.364 176.534 176.870 0.047 0.000 1.018 345 L CA -0.509 54.357 54.840 0.043 0.000 0.811 345 L CB 1.755 43.832 42.059 0.030 0.000 1.271 345 L HN 0.599 nan 8.230 nan 0.000 0.443 346 Q N 2.012 121.827 119.800 0.025 0.000 2.230 346 Q HA 0.443 4.783 4.340 0.000 0.000 0.253 346 Q C -2.368 173.640 176.000 0.012 0.000 0.919 346 Q CA -1.723 54.093 55.803 0.023 0.000 0.908 346 Q CB 1.265 30.012 28.738 0.015 0.000 1.245 346 Q HN 0.212 nan 8.270 nan 0.000 0.437 347 P HA 0.125 nan 4.420 nan 0.000 0.257 347 P C -0.319 176.980 177.300 -0.002 0.000 1.162 347 P CA 1.435 64.534 63.100 -0.001 0.000 0.762 347 P CB 0.017 31.717 31.700 0.000 0.000 0.753 351 Q N -0.147 119.648 119.800 -0.009 0.000 2.137 351 Q HA -0.065 4.275 4.340 0.000 0.000 0.198 351 Q C 0.992 176.990 176.000 -0.004 0.000 0.960 351 Q CA 1.291 57.091 55.803 -0.005 0.000 0.847 351 Q CB 0.201 28.938 28.738 -0.002 0.000 0.915 351 Q HN 0.696 nan 8.270 nan 0.000 0.448 352 D N 0.864 121.261 120.400 -0.005 0.000 2.092 352 D HA -0.162 4.478 4.640 0.000 0.000 0.193 352 D C 1.691 177.987 176.300 -0.008 0.000 0.994 352 D CA 1.221 55.219 54.000 -0.004 0.000 0.828 352 D CB -0.046 40.751 40.800 -0.005 0.000 0.963 352 D HN 0.077 nan 8.370 nan 0.000 0.450 353 K N 0.280 120.673 120.400 -0.011 0.000 2.026 353 K HA -0.093 4.227 4.320 0.000 0.000 0.208 353 K C 2.030 178.618 176.600 -0.021 0.000 1.048 353 K CA 1.174 57.452 56.287 -0.015 0.000 0.929 353 K CB -0.079 32.411 32.500 -0.017 0.000 0.713 353 K HN 0.035 nan 8.250 nan 0.000 0.439 354 A N 1.424 124.230 122.820 -0.023 0.000 1.873 354 A HA -0.201 4.119 4.320 0.000 0.000 0.218 354 A C 2.027 179.593 177.584 -0.030 0.000 1.193 354 A CA 1.485 53.502 52.037 -0.033 0.000 0.629 354 A CB -0.759 18.221 19.000 -0.034 0.000 0.826 354 A HN 0.362 nan 8.150 nan 0.000 0.447 355 L N -0.342 120.871 121.223 -0.017 0.000 2.083 355 L HA -0.154 4.186 4.340 0.000 0.000 0.209 355 L C 2.409 179.275 176.870 -0.006 0.000 1.083 355 L CA 2.189 57.025 54.840 -0.007 0.000 0.752 355 L CB -0.888 41.174 42.059 0.005 0.000 0.899 355 L HN 0.528 nan 8.230 nan 0.000 0.433 356 Q N -1.856 117.938 119.800 -0.009 0.000 2.187 356 Q HA -0.105 4.235 4.340 0.000 0.000 0.199 356 Q C 1.843 177.834 176.000 -0.014 0.000 0.957 356 Q CA 1.767 57.565 55.803 -0.008 0.000 0.857 356 Q CB 0.095 28.828 28.738 -0.008 0.000 0.929 356 Q HN 0.495 nan 8.270 nan 0.000 0.453 357 T N 1.037 115.577 114.554 -0.023 0.000 2.896 357 T HA -0.083 4.267 4.350 0.000 0.000 0.263 357 T C 1.686 176.363 174.700 -0.039 0.000 1.050 357 T CA 0.532 62.614 62.100 -0.031 0.000 1.140 357 T CB -0.101 68.746 68.868 -0.035 0.000 0.877 357 T HN 0.121 nan 8.240 nan 0.000 0.457 358 L N 1.982 123.181 121.223 -0.039 0.000 1.961 358 L HA -0.138 4.202 4.340 0.000 0.000 0.210 358 L C 2.848 179.699 176.870 -0.031 0.000 1.072 358 L CA 2.445 57.257 54.840 -0.047 0.000 0.749 358 L CB -1.280 40.756 42.059 -0.039 0.000 0.889 358 L HN 0.402 nan 8.230 nan 0.000 0.432 359 T N -2.376 112.183 114.554 0.007 0.000 2.759 359 T HA -0.200 4.150 4.350 0.000 0.000 0.269 359 T C 1.830 176.540 174.700 0.018 0.000 1.042 359 T CA 1.331 63.460 62.100 0.048 0.000 1.140 359 T CB -1.028 67.871 68.868 0.052 0.000 0.864 359 T HN 0.451 nan 8.240 nan 0.000 0.455 360 A N 1.944 124.758 122.820 -0.011 0.000 1.855 360 A HA -0.028 4.292 4.320 0.000 0.000 0.215 360 A C 2.705 180.257 177.584 -0.053 0.000 1.191 360 A CA 2.260 54.282 52.037 -0.027 0.000 0.613 360 A CB -1.596 17.388 19.000 -0.027 0.000 0.829 360 A HN 0.565 nan 8.150 nan 0.000 0.442 361 T N 1.188 115.703 114.554 -0.064 0.000 2.624 361 T HA -0.222 4.128 4.350 0.000 0.000 0.268 361 T C 1.744 176.365 174.700 -0.133 0.000 1.041 361 T CA 1.886 63.933 62.100 -0.088 0.000 1.159 361 T CB -0.671 68.147 68.868 -0.084 0.000 0.863 361 T HN 0.390 nan 8.240 nan 0.000 0.434 362 L N 0.411 121.531 121.223 -0.171 0.000 2.265 362 L HA -0.029 4.311 4.340 0.000 0.000 0.215 362 L C 2.271 179.025 176.870 -0.193 0.000 1.117 362 L CA 1.279 55.964 54.840 -0.259 0.000 0.782 362 L CB -0.533 41.312 42.059 -0.356 0.000 0.914 362 L HN 0.322 nan 8.230 nan 0.000 0.441 363 E N -0.865 119.268 120.200 -0.111 0.000 2.498 363 E HA 0.021 4.371 4.350 0.000 0.000 0.203 363 E C 1.270 177.816 176.600 -0.090 0.000 1.013 363 E CA 0.398 56.747 56.400 -0.084 0.000 0.927 363 E CB 0.466 30.156 29.700 -0.017 0.000 1.012 363 E HN 0.375 nan 8.360 nan 0.000 0.482 364 S N -0.231 115.407 115.700 -0.103 0.000 2.602 364 S HA 0.208 4.678 4.470 0.000 0.000 0.240 364 S C 1.511 176.028 174.600 -0.137 0.000 0.992 364 S CA -0.378 57.761 58.200 -0.100 0.000 0.971 364 S CB -0.116 63.037 63.200 -0.077 0.000 0.855 364 S HN 0.102 nan 8.310 nan 0.000 0.481 365 L N 1.087 122.198 121.223 -0.187 0.000 2.081 365 L HA -0.124 4.217 4.340 0.000 0.000 0.212 365 L C 2.869 179.574 176.870 -0.275 0.000 1.080 365 L CA 1.473 56.142 54.840 -0.284 0.000 0.754 365 L CB -0.865 40.949 42.059 -0.410 0.000 0.893 365 L HN 0.432 nan 8.230 nan 0.000 0.433 366 S N -0.388 115.188 115.700 -0.207 0.000 2.420 366 S HA -0.184 4.287 4.470 0.000 0.000 0.237 366 S C 2.111 176.631 174.600 -0.133 0.000 1.023 366 S CA 1.601 59.703 58.200 -0.164 0.000 0.991 366 S CB -0.167 62.962 63.200 -0.119 0.000 0.792 366 S HN 0.668 nan 8.310 nan 0.000 0.488 367 S N -0.872 114.755 115.700 -0.121 0.000 2.501 367 S HA 0.210 4.680 4.470 0.000 0.000 0.220 367 S C 0.728 175.267 174.600 -0.101 0.000 0.997 367 S CA 0.144 58.286 58.200 -0.095 0.000 0.919 367 S CB 0.033 63.186 63.200 -0.078 0.000 0.778 367 S HN 0.243 nan 8.310 nan 0.000 0.523 368 K N 2.691 123.010 120.400 -0.135 0.000 2.842 368 K HA 0.482 4.802 4.320 0.000 0.000 0.176 368 K C -3.206 173.279 176.600 -0.192 0.000 1.080 368 K CA -2.380 53.830 56.287 -0.129 0.000 0.954 368 K CB 0.982 33.418 32.500 -0.107 0.000 1.203 368 K HN 0.112 nan 8.250 nan 0.000 0.611 369 P HA 0.048 nan 4.420 nan 0.000 0.269 369 P C -0.446 176.771 177.300 -0.138 0.000 1.215 369 P CA -0.201 62.764 63.100 -0.225 0.000 0.780 369 P CB 0.316 31.945 31.700 -0.118 0.000 0.898 370 F N 0.283 120.212 119.950 -0.035 0.000 2.563 370 F HA 0.121 4.648 4.527 0.000 0.000 0.363 370 F C 1.628 177.411 175.800 -0.027 0.000 1.123 370 F CA 0.153 58.135 58.000 -0.030 0.000 1.307 370 F CB -0.412 38.569 39.000 -0.031 0.000 1.115 370 F HN 0.224 nan 8.300 nan 0.000 0.592 371 S N 1.691 117.508 115.700 0.195 0.000 2.654 371 S HA 0.299 4.770 4.470 0.000 0.000 0.283 371 S C 0.758 175.395 174.600 0.061 0.000 1.180 371 S CA -0.745 57.508 58.200 0.089 0.000 1.021 371 S CB 1.732 64.966 63.200 0.056 0.000 1.018 371 S HN 0.589 nan 8.310 nan 0.000 0.532 372 Q N 0.892 120.712 119.800 0.033 0.000 2.096 372 Q HA -0.177 4.164 4.340 0.000 0.000 0.204 372 Q C 1.929 177.929 176.000 0.000 0.000 0.982 372 Q CA 2.381 58.191 55.803 0.012 0.000 0.850 372 Q CB -0.488 28.253 28.738 0.005 0.000 0.901 372 Q HN 0.936 nan 8.270 nan 0.000 0.422 373 E N -0.376 119.827 120.200 0.006 0.000 2.118 373 E HA -0.241 4.109 4.350 0.000 0.000 0.195 373 E C 1.578 178.174 176.600 -0.007 0.000 0.992 373 E CA 1.359 57.759 56.400 0.001 0.000 0.804 373 E CB 0.025 29.729 29.700 0.007 0.000 0.741 373 E HN 0.534 nan 8.360 nan 0.000 0.458 374 E N -0.047 120.151 120.200 -0.003 0.000 2.158 374 E HA -0.152 4.199 4.350 0.000 0.000 0.191 374 E C 2.029 178.574 176.600 -0.092 0.000 0.982 374 E CA 0.389 56.769 56.400 -0.035 0.000 0.823 374 E CB 0.009 29.701 29.700 -0.013 0.000 0.766 374 E HN 0.170 nan 8.360 nan 0.000 0.468 375 L N 1.661 122.835 121.223 -0.082 0.000 2.017 375 L HA -0.181 4.159 4.340 0.000 0.000 0.208 375 L C 1.939 178.765 176.870 -0.073 0.000 1.073 375 L CA 1.850 56.628 54.840 -0.104 0.000 0.745 375 L CB -0.370 41.648 42.059 -0.068 0.000 0.894 375 L HN -0.054 nan 8.230 nan 0.000 0.432 376 E N -0.170 120.004 120.200 -0.044 0.000 2.097 376 E HA -0.276 4.075 4.350 0.000 0.000 0.196 376 E C 2.358 178.947 176.600 -0.019 0.000 1.000 376 E CA 1.373 57.756 56.400 -0.028 0.000 0.804 376 E CB -0.429 29.260 29.700 -0.017 0.000 0.740 376 E HN 0.496 nan 8.360 nan 0.000 0.454 377 R N 0.383 120.869 120.500 -0.022 0.000 2.073 377 R HA -0.112 4.228 4.340 0.000 0.000 0.234 377 R C 2.199 178.495 176.300 -0.006 0.000 1.134 377 R CA 1.578 57.670 56.100 -0.012 0.000 0.952 377 R CB -0.229 30.060 30.300 -0.017 0.000 0.850 377 R HN 0.162 nan 8.270 nan 0.000 0.433 378 A N 1.083 123.883 122.820 -0.033 0.000 1.902 378 A HA -0.210 4.111 4.320 0.000 0.000 0.217 378 A C 2.202 179.813 177.584 0.044 0.000 1.181 378 A CA 1.605 53.632 52.037 -0.017 0.000 0.623 378 A CB -0.589 18.354 19.000 -0.094 0.000 0.818 378 A HN 0.455 nan 8.150 nan 0.000 0.443 379 R N -0.415 120.089 120.500 0.007 0.000 2.073 379 R HA -0.121 4.219 4.340 0.000 0.000 0.234 379 R C 2.469 178.831 176.300 0.104 0.000 1.134 379 R CA 1.888 58.006 56.100 0.030 0.000 0.952 379 R CB -0.518 29.759 30.300 -0.038 0.000 0.850 379 R HN 0.453 nan 8.270 nan 0.000 0.433 380 S N 0.292 116.030 115.700 0.064 0.000 2.368 380 S HA -0.264 4.207 4.470 0.000 0.000 0.226 380 S C 1.927 176.589 174.600 0.104 0.000 1.044 380 S CA 2.017 60.260 58.200 0.071 0.000 1.062 380 S CB -0.288 62.937 63.200 0.041 0.000 0.931 380 S HN 0.485 nan 8.310 nan 0.000 0.440 381 K N -1.066 119.396 120.400 0.102 0.000 2.026 381 K HA -0.167 4.153 4.320 0.000 0.000 0.208 381 K C 2.018 178.709 176.600 0.150 0.000 1.048 381 K CA 1.601 57.948 56.287 0.101 0.000 0.929 381 K CB -0.488 32.057 32.500 0.077 0.000 0.713 381 K HN 0.600 nan 8.250 nan 0.000 0.439 382 W N 1.315 122.630 121.300 0.026 0.000 2.335 382 W HA -0.190 4.470 4.660 0.000 0.000 0.311 382 W C 1.605 178.182 176.519 0.097 0.000 1.213 382 W CA 1.570 58.947 57.345 0.054 0.000 1.274 382 W CB -0.133 29.338 29.460 0.019 0.000 1.148 382 W HN 0.040 nan 8.180 nan 0.000 0.498 383 L N -0.649 120.849 121.223 0.457 0.000 2.217 383 L HA -0.153 4.187 4.340 0.000 0.000 0.211 383 L C 2.350 179.361 176.870 0.235 0.000 1.107 383 L CA 1.418 56.481 54.840 0.372 0.000 0.783 383 L CB -1.067 41.134 42.059 0.237 0.000 0.919 383 L HN -0.114 nan 8.230 nan 0.000 0.442 384 T N -0.077 114.570 114.554 0.154 0.000 2.777 384 T HA -0.139 4.211 4.350 0.000 0.000 0.266 384 T C 2.054 176.799 174.700 0.075 0.000 1.040 384 T CA 1.295 63.459 62.100 0.107 0.000 1.141 384 T CB -0.161 68.752 68.868 0.074 0.000 0.868 384 T HN 0.430 nan 8.240 nan 0.000 0.444 385 A N 0.466 123.299 122.820 0.022 0.000 1.873 385 A HA -0.095 4.226 4.320 0.000 0.000 0.215 385 A C 2.066 179.614 177.584 -0.059 0.000 1.186 385 A CA 1.457 53.462 52.037 -0.054 0.000 0.616 385 A CB -1.248 17.667 19.000 -0.141 0.000 0.823 385 A HN 0.695 nan 8.150 nan 0.000 0.442 386 W N 0.533 121.665 121.300 -0.281 0.000 2.338 386 W HA -0.277 4.383 4.660 0.000 0.000 0.304 386 W C 2.335 178.839 176.519 -0.024 0.000 1.212 386 W CA 2.325 59.527 57.345 -0.237 0.000 1.264 386 W CB -0.099 29.175 29.460 -0.309 0.000 1.142 386 W HN 0.438 nan 8.180 nan 0.000 0.512 387 Q N 0.400 120.408 119.800 0.346 0.000 2.124 387 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 387 Q C 2.125 178.189 176.000 0.106 0.000 0.977 387 Q CA 2.292 58.259 55.803 0.273 0.000 0.850 387 Q CB -0.521 28.371 28.738 0.257 0.000 0.901 387 Q HN 0.475 nan 8.270 nan 0.000 0.429 388 Q N -1.199 118.628 119.800 0.044 0.000 2.170 388 Q HA -0.109 4.231 4.340 0.000 0.000 0.203 388 Q C 1.944 177.908 176.000 -0.059 0.000 0.976 388 Q CA 1.758 57.561 55.803 -0.000 0.000 0.858 388 Q CB 0.022 28.753 28.738 -0.012 0.000 0.907 388 Q HN 0.379 nan 8.270 nan 0.000 0.433 389 T N 0.069 114.546 114.554 -0.129 0.000 2.701 389 T HA -0.200 4.150 4.350 0.000 0.000 0.263 389 T C 1.417 176.005 174.700 -0.186 0.000 1.040 389 T CA 1.213 63.201 62.100 -0.186 0.000 1.147 389 T CB -0.523 68.201 68.868 -0.238 0.000 0.865 389 T HN 0.388 nan 8.240 nan 0.000 0.426 390 Y N 1.867 121.927 120.300 -0.399 0.000 2.365 390 Y HA -0.074 4.476 4.550 0.000 0.000 0.287 390 Y C 2.226 178.059 175.900 -0.112 0.000 1.162 390 Y CA 0.771 58.689 58.100 -0.303 0.000 1.260 390 Y CB -0.286 37.826 38.460 -0.579 0.000 0.976 390 Y HN 0.197 nan 8.280 nan 0.000 0.548 391 A N -1.041 121.768 122.820 -0.018 0.000 2.218 391 A HA 0.020 4.340 4.320 0.000 0.000 0.209 391 A C 0.252 177.778 177.584 -0.097 0.000 1.168 391 A CA 0.752 52.780 52.037 -0.015 0.000 0.804 391 A CB -0.074 18.962 19.000 0.060 0.000 0.834 391 A HN 0.404 nan 8.150 nan 0.000 0.482 392 D N -1.224 119.092 120.400 -0.139 0.000 2.542 392 D HA 0.338 4.978 4.640 0.000 0.000 0.252 392 D C -2.385 173.815 176.300 -0.166 0.000 1.222 392 D CA -1.746 52.178 54.000 -0.127 0.000 0.895 392 D CB 1.895 42.634 40.800 -0.103 0.000 1.207 392 D HN -0.146 nan 8.370 nan 0.000 0.558 393 P HA -0.152 nan 4.420 nan 0.000 0.216 393 P C 1.135 178.343 177.300 -0.154 0.000 1.153 393 P CA 1.070 64.075 63.100 -0.158 0.000 0.858 393 P CB 0.434 32.065 31.700 -0.116 0.000 0.789 394 E N 0.094 120.217 120.200 -0.128 0.000 2.110 394 E HA -0.225 4.125 4.350 0.000 0.000 0.193 394 E C 1.722 178.232 176.600 -0.149 0.000 0.988 394 E CA 1.341 57.669 56.400 -0.121 0.000 0.804 394 E CB -0.153 29.490 29.700 -0.095 0.000 0.745 394 E HN 0.157 nan 8.360 nan 0.000 0.458 395 K N -0.115 120.185 120.400 -0.165 0.000 2.062 395 K HA -0.072 4.248 4.320 0.000 0.000 0.205 395 K C 2.165 178.586 176.600 -0.298 0.000 1.051 395 K CA 1.179 57.348 56.287 -0.197 0.000 0.941 395 K CB 0.001 32.395 32.500 -0.176 0.000 0.719 395 K HN 0.016 nan 8.250 nan 0.000 0.440 396 V N 1.141 120.853 119.914 -0.336 0.000 2.332 396 V HA -0.221 3.900 4.120 0.000 0.000 0.248 396 V C 2.338 178.148 176.094 -0.472 0.000 1.055 396 V CA 2.264 64.255 62.300 -0.514 0.000 1.038 396 V CB -0.927 30.674 31.823 -0.370 0.000 0.651 396 V HN 0.535 nan 8.190 nan 0.000 0.450 397 G N -0.582 108.049 108.800 -0.281 0.000 2.402 397 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 397 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 397 G C 1.677 176.456 174.900 -0.203 0.000 1.162 397 G CA 1.109 46.088 45.100 -0.202 0.000 0.777 397 G HN 0.372 nan 8.290 nan 0.000 0.539 398 V N 1.634 121.423 119.914 -0.207 0.000 2.255 398 V HA -0.173 3.947 4.120 0.000 0.000 0.247 398 V C 3.358 179.323 176.094 -0.215 0.000 1.051 398 V CA 2.173 64.369 62.300 -0.174 0.000 1.018 398 V CB -0.936 30.797 31.823 -0.150 0.000 0.641 398 V HN 0.474 nan 8.190 nan 0.000 0.445 399 A N -0.613 121.995 122.820 -0.353 0.000 1.908 399 A HA -0.189 4.131 4.320 0.000 0.000 0.218 399 A C 2.235 179.594 177.584 -0.375 0.000 1.181 399 A CA 1.949 53.725 52.037 -0.435 0.000 0.627 399 A CB -0.560 17.933 19.000 -0.845 0.000 0.818 399 A HN 0.500 nan 8.150 nan 0.000 0.445 400 L N -0.946 120.025 121.223 -0.420 0.000 2.056 400 L HA -0.152 4.189 4.340 0.000 0.000 0.207 400 L C 2.927 179.786 176.870 -0.019 0.000 1.078 400 L CA 1.433 56.193 54.840 -0.132 0.000 0.749 400 L CB -0.396 41.627 42.059 -0.059 0.000 0.901 400 L HN 0.495 nan 8.230 nan 0.000 0.433 401 S N -0.164 115.497 115.700 -0.066 0.000 2.374 401 S HA -0.269 4.201 4.470 0.000 0.000 0.227 401 S C 1.819 176.410 174.600 -0.014 0.000 1.037 401 S CA 1.915 60.096 58.200 -0.032 0.000 1.024 401 S CB -0.124 63.043 63.200 -0.055 0.000 0.861 401 S HN 0.451 nan 8.310 nan 0.000 0.456 402 E N 0.528 120.708 120.200 -0.033 0.000 2.106 402 E HA -0.006 4.344 4.350 0.000 0.000 0.192 402 E C 2.396 179.007 176.600 0.018 0.000 0.984 402 E CA 0.917 57.310 56.400 -0.012 0.000 0.806 402 E CB -0.329 29.358 29.700 -0.022 0.000 0.750 402 E HN 0.614 nan 8.360 nan 0.000 0.458 403 A N 1.068 123.916 122.820 0.045 0.000 1.883 403 A HA -0.211 4.110 4.320 0.000 0.000 0.217 403 A C 2.178 179.824 177.584 0.104 0.000 1.186 403 A CA 1.329 53.423 52.037 0.095 0.000 0.624 403 A CB -0.627 18.482 19.000 0.181 0.000 0.822 403 A HN 0.172 nan 8.150 nan 0.000 0.444 404 I N -0.438 120.204 120.570 0.120 0.000 2.353 404 I HA -0.211 3.959 4.170 0.000 0.000 0.248 404 I C 2.910 179.071 176.117 0.073 0.000 1.119 404 I CA 0.855 62.231 61.300 0.127 0.000 1.417 404 I CB -0.310 37.762 38.000 0.120 0.000 1.078 404 I HN 0.350 nan 8.210 nan 0.000 0.421 405 A N 0.120 122.967 122.820 0.044 0.000 1.933 405 A HA -0.188 4.133 4.320 0.000 0.000 0.218 405 A C 2.407 180.003 177.584 0.021 0.000 1.175 405 A CA 1.984 54.036 52.037 0.025 0.000 0.628 405 A CB -0.668 18.338 19.000 0.011 0.000 0.814 405 A HN 0.374 nan 8.150 nan 0.000 0.444 406 S N -1.624 114.087 115.700 0.018 0.000 2.500 406 S HA 0.225 4.695 4.470 0.000 0.000 0.239 406 S C 1.506 176.115 174.600 0.015 0.000 0.989 406 S CA 1.158 59.360 58.200 0.003 0.000 0.951 406 S CB -0.247 62.943 63.200 -0.018 0.000 0.759 406 S HN 1.688 nan 8.310 nan 0.000 0.523 407 G N 1.106 109.928 108.800 0.038 0.000 2.157 407 G HA2 -0.187 3.773 3.960 0.000 0.000 0.239 407 G HA3 -0.187 3.773 3.960 0.000 0.000 0.239 407 G C -0.327 174.613 174.900 0.067 0.000 0.982 407 G CA 0.088 45.218 45.100 0.049 0.000 0.650 407 G HN 0.482 nan 8.290 nan 0.000 0.527 408 D N -0.279 120.165 120.400 0.074 0.000 2.351 408 D HA 0.211 4.851 4.640 0.000 0.000 0.235 408 D C 1.471 177.819 176.300 0.081 0.000 1.331 408 D CA -0.142 53.890 54.000 0.054 0.000 0.959 408 D CB -0.546 40.239 40.800 -0.025 0.000 1.432 408 D HN 0.261 nan 8.370 nan 0.000 0.544 409 W N 4.273 125.634 121.300 0.101 0.000 2.292 409 W HA -0.251 4.409 4.660 0.000 0.000 0.304 409 W C 0.896 177.567 176.519 0.253 0.000 1.228 409 W CA 0.730 58.167 57.345 0.153 0.000 1.241 409 W CB -0.764 28.785 29.460 0.148 0.000 1.142 409 W HN 0.295 nan 8.180 nan 0.000 0.520 410 R N 0.891 120.922 120.500 -0.782 0.000 2.159 410 R HA -0.121 4.220 4.340 0.000 0.000 0.237 410 R C 2.525 178.779 176.300 -0.076 0.000 1.131 410 R CA 1.861 57.487 56.100 -0.789 0.000 0.982 410 R CB -0.705 29.074 30.300 -0.869 0.000 0.868 410 R HN 0.295 nan 8.270 nan 0.000 0.453 411 L N -0.134 121.083 121.223 -0.010 0.000 2.043 411 L HA -0.237 4.103 4.340 0.000 0.000 0.212 411 L C 2.342 179.319 176.870 0.179 0.000 1.075 411 L CA 1.309 56.183 54.840 0.058 0.000 0.752 411 L CB -0.593 41.481 42.059 0.025 0.000 0.891 411 L HN 0.151 nan 8.230 nan 0.000 0.432 412 F N 0.926 120.924 119.950 0.081 0.000 2.085 412 F HA -0.325 4.202 4.527 0.001 0.000 0.299 412 F C 2.063 177.959 175.800 0.161 0.000 1.096 412 F CA 1.758 59.794 58.000 0.060 0.000 1.227 412 F CB -0.554 38.345 39.000 -0.170 0.000 0.983 412 F HN -0.088 nan 8.300 nan 0.000 0.482 413 F N -0.896 119.138 119.950 0.140 0.000 2.219 413 F HA -0.017 4.510 4.527 0.000 0.000 0.294 413 F C 2.150 177.885 175.800 -0.108 0.000 1.086 413 F CA 0.816 58.811 58.000 -0.008 0.000 1.330 413 F CB -1.155 37.894 39.000 0.082 0.000 1.047 413 F HN 0.007 nan 8.300 nan 0.000 0.495 414 L N 0.280 121.564 121.223 0.102 0.000 2.042 414 L HA -0.214 4.126 4.340 0.000 0.000 0.210 414 L C 2.398 179.235 176.870 -0.056 0.000 1.076 414 L CA 1.795 56.628 54.840 -0.012 0.000 0.749 414 L CB -0.788 41.250 42.059 -0.034 0.000 0.893 414 L HN 0.081 nan 8.230 nan 0.000 0.432 415 Q N -0.323 119.481 119.800 0.006 0.000 2.096 415 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 415 Q C 2.349 178.215 176.000 -0.223 0.000 0.982 415 Q CA 1.717 57.523 55.803 0.005 0.000 0.850 415 Q CB -0.658 28.251 28.738 0.286 0.000 0.901 415 Q HN 0.561 nan 8.270 nan 0.000 0.422 416 R N 1.006 121.372 120.500 -0.223 0.000 2.082 416 R HA -0.169 4.172 4.340 0.000 0.000 0.234 416 R C 1.435 177.468 176.300 -0.444 0.000 1.136 416 R CA 1.842 57.633 56.100 -0.515 0.000 0.935 416 R CB -0.192 29.377 30.300 -1.219 0.000 0.842 416 R HN 0.205 nan 8.270 nan 0.000 0.430 417 D N 0.124 120.329 120.400 -0.326 0.000 2.149 417 D HA -0.167 4.474 4.640 0.000 0.000 0.198 417 D C 2.154 178.320 176.300 -0.225 0.000 0.990 417 D CA 1.153 55.011 54.000 -0.238 0.000 0.839 417 D CB -0.212 40.494 40.800 -0.158 0.000 0.948 417 D HN 0.277 nan 8.370 nan 0.000 0.460 418 R N 0.273 120.635 120.500 -0.229 0.000 2.073 418 R HA -0.093 4.247 4.340 0.000 0.000 0.234 418 R C 2.484 178.608 176.300 -0.293 0.000 1.134 418 R CA 0.724 56.695 56.100 -0.215 0.000 0.952 418 R CB -0.412 29.785 30.300 -0.172 0.000 0.850 418 R HN 0.036 nan 8.270 nan 0.000 0.433 419 V N 0.926 120.558 119.914 -0.471 0.000 2.287 419 V HA -0.292 3.828 4.120 0.000 0.000 0.248 419 V C 2.216 178.108 176.094 -0.337 0.000 1.053 419 V CA 1.866 63.829 62.300 -0.561 0.000 1.027 419 V CB -0.463 30.712 31.823 -1.080 0.000 0.646 419 V HN 0.339 nan 8.190 nan 0.000 0.447 420 R N -0.262 120.065 120.500 -0.288 0.000 2.170 420 R HA -0.205 4.136 4.340 0.000 0.000 0.242 420 R C 2.021 178.230 176.300 -0.151 0.000 1.145 420 R CA 1.728 57.714 56.100 -0.191 0.000 0.984 420 R CB -0.215 29.973 30.300 -0.186 0.000 0.869 420 R HN 0.637 nan 8.270 nan 0.000 0.455 421 E N -0.092 120.013 120.200 -0.158 0.000 2.452 421 E HA 0.145 4.495 4.350 0.000 0.000 0.197 421 E C -0.078 176.457 176.600 -0.108 0.000 1.022 421 E CA -0.239 56.091 56.400 -0.117 0.000 0.890 421 E CB 0.582 30.218 29.700 -0.106 0.000 0.918 421 E HN 0.234 nan 8.360 nan 0.000 0.496 422 A N 1.853 124.592 122.820 -0.136 0.000 2.546 422 A HA 0.342 4.662 4.320 0.000 0.000 0.243 422 A C 0.351 177.884 177.584 -0.084 0.000 1.063 422 A CA 0.471 52.435 52.037 -0.121 0.000 0.757 422 A CB -0.065 18.835 19.000 -0.166 0.000 0.991 422 A HN 0.169 nan 8.150 nan 0.000 0.503 423 K N 1.824 122.188 120.400 -0.059 0.000 2.118 423 K HA 0.584 4.904 4.320 0.000 0.000 0.254 423 K C 0.713 177.302 176.600 -0.018 0.000 0.961 423 K CA -0.069 56.197 56.287 -0.036 0.000 0.876 423 K CB 0.672 33.156 32.500 -0.027 0.000 1.077 423 K HN 1.030 nan 8.250 nan 0.000 0.440 424 L N 0.986 122.207 121.223 -0.003 0.000 1.990 424 L HA -0.175 4.165 4.340 0.000 0.000 0.213 424 L C 1.624 178.522 176.870 0.047 0.000 1.072 424 L CA 2.502 57.360 54.840 0.030 0.000 0.755 424 L CB -0.441 41.639 42.059 0.034 0.000 0.889 424 L HN 0.918 nan 8.230 nan 0.000 0.432 425 D N -0.128 120.286 120.400 0.023 0.000 2.126 425 D HA -0.221 4.419 4.640 0.000 0.000 0.190 425 D C 1.843 178.157 176.300 0.023 0.000 1.001 425 D CA 1.827 55.837 54.000 0.017 0.000 0.841 425 D CB -0.374 40.428 40.800 0.003 0.000 0.949 425 D HN 0.486 nan 8.370 nan 0.000 0.446 426 D N -0.032 120.377 120.400 0.016 0.000 2.117 426 D HA -0.078 4.563 4.640 0.000 0.000 0.198 426 D C 2.325 178.648 176.300 0.038 0.000 0.982 426 D CA 0.491 54.503 54.000 0.019 0.000 0.828 426 D CB -0.281 40.520 40.800 0.001 0.000 0.967 426 D HN 0.112 nan 8.370 nan 0.000 0.464 427 V N 1.289 121.227 119.914 0.040 0.000 2.332 427 V HA -0.285 3.835 4.120 0.000 0.000 0.248 427 V C 2.622 178.830 176.094 0.191 0.000 1.055 427 V CA 1.706 64.049 62.300 0.071 0.000 1.038 427 V CB -0.588 31.242 31.823 0.013 0.000 0.651 427 V HN 0.105 nan 8.190 nan 0.000 0.450 428 Q N 1.350 121.267 119.800 0.194 0.000 2.002 428 Q HA -0.251 4.090 4.340 0.000 0.000 0.204 428 Q C 2.341 178.366 176.000 0.041 0.000 0.988 428 Q CA 2.490 58.364 55.803 0.119 0.000 0.843 428 Q CB -0.416 28.339 28.738 0.029 0.000 0.908 428 Q HN 0.746 nan 8.270 nan 0.000 0.420 429 R N -0.312 120.209 120.500 0.035 0.000 2.096 429 R HA 0.036 4.376 4.340 0.000 0.000 0.235 429 R C 2.243 178.579 176.300 0.060 0.000 1.127 429 R CA 1.204 57.317 56.100 0.023 0.000 0.968 429 R CB -0.881 29.428 30.300 0.014 0.000 0.861 429 R HN 0.246 nan 8.270 nan 0.000 0.440 430 A N 2.046 124.925 122.820 0.098 0.000 1.865 430 A HA -0.114 4.206 4.320 0.000 0.000 0.217 430 A C 2.598 180.299 177.584 0.196 0.000 1.191 430 A CA 1.929 54.067 52.037 0.167 0.000 0.623 430 A CB -0.910 18.154 19.000 0.107 0.000 0.826 430 A HN 0.517 nan 8.150 nan 0.000 0.444 431 A N -0.604 122.300 122.820 0.141 0.000 1.877 431 A HA 0.003 4.323 4.320 0.000 0.000 0.216 431 A C 2.160 179.765 177.584 0.034 0.000 1.186 431 A CA 1.938 54.045 52.037 0.117 0.000 0.620 431 A CB -0.967 18.156 19.000 0.204 0.000 0.822 431 A HN 0.608 nan 8.150 nan 0.000 0.443 432 V N -0.480 119.426 119.914 -0.013 0.000 2.809 432 V HA -0.084 4.037 4.120 0.000 0.000 0.256 432 V C 2.786 178.850 176.094 -0.050 0.000 1.080 432 V CA 1.413 63.675 62.300 -0.063 0.000 1.102 432 V CB -1.309 30.460 31.823 -0.089 0.000 0.705 432 V HN 0.560 nan 8.190 nan 0.000 0.475 433 A N -1.146 121.660 122.820 -0.023 0.000 1.968 433 A HA -0.104 4.216 4.320 0.000 0.000 0.217 433 A C 2.005 179.453 177.584 -0.228 0.000 1.169 433 A CA 1.553 53.516 52.037 -0.124 0.000 0.638 433 A CB -0.422 18.504 19.000 -0.123 0.000 0.812 433 A HN 0.587 nan 8.150 nan 0.000 0.446 434 Y N -1.319 118.968 120.300 -0.022 0.000 2.535 434 Y HA 0.345 4.895 4.550 0.000 0.000 0.264 434 Y C 0.540 176.385 175.900 -0.091 0.000 1.087 434 Y CA -0.217 57.877 58.100 -0.010 0.000 1.285 434 Y CB 0.410 38.879 38.460 0.015 0.000 1.200 434 Y HN 0.018 nan 8.280 nan 0.000 0.514 435 L N 2.180 123.341 121.223 -0.104 0.000 2.384 435 L HA 0.250 4.590 4.340 0.000 0.000 0.258 435 L C -1.032 175.743 176.870 -0.157 0.000 1.266 435 L CA -0.196 54.342 54.840 -0.504 0.000 1.162 435 L CB -0.591 41.139 42.059 -0.549 0.000 1.375 435 L HN -0.137 nan 8.230 nan 0.000 0.420 436 V N 0.923 120.905 119.914 0.114 0.000 2.709 436 V HA 0.264 4.384 4.120 0.000 0.000 0.308 436 V C 1.182 177.424 176.094 0.246 0.000 1.062 436 V CA -0.879 61.507 62.300 0.143 0.000 0.901 436 V CB 2.099 33.953 31.823 0.052 0.000 1.003 436 V HN 0.551 nan 8.190 nan 0.000 0.425 437 R N 1.777 122.371 120.500 0.156 0.000 2.228 437 R HA -0.201 4.139 4.340 0.000 0.000 0.259 437 R C 1.862 178.193 176.300 0.051 0.000 1.183 437 R CA 2.249 58.401 56.100 0.087 0.000 1.002 437 R CB -0.020 30.309 30.300 0.049 0.000 0.879 437 R HN 0.830 nan 8.270 nan 0.000 0.467 438 S N 0.003 115.737 115.700 0.057 0.000 2.402 438 S HA -0.085 4.385 4.470 0.000 0.000 0.229 438 S C 1.362 175.986 174.600 0.040 0.000 1.021 438 S CA 1.259 59.483 58.200 0.040 0.000 0.974 438 S CB -0.100 63.118 63.200 0.031 0.000 0.800 438 S HN 0.416 nan 8.310 nan 0.000 0.484 439 N N 0.770 119.503 118.700 0.056 0.000 2.184 439 N HA 0.126 4.866 4.740 0.000 0.000 0.206 439 N C 0.129 175.525 175.510 -0.190 0.000 1.151 439 N CA -0.155 52.888 53.050 -0.013 0.000 0.878 439 N CB 0.266 38.835 38.487 0.136 0.000 1.014 439 N HN 0.179 nan 8.380 nan 0.000 0.512 440 R N 0.263 120.656 120.500 -0.179 0.000 2.410 440 R HA 0.323 4.663 4.340 0.000 0.000 0.288 440 R C -0.775 175.369 176.300 -0.261 0.000 1.051 440 R CA -0.013 55.819 56.100 -0.446 0.000 1.021 440 R CB 0.580 30.647 30.300 -0.389 0.000 1.032 440 R HN 0.129 nan 8.270 nan 0.000 0.481 441 T N 0.201 114.593 114.554 -0.270 0.000 2.876 441 T HA 0.386 4.736 4.350 0.000 0.000 0.289 441 T C -0.565 174.074 174.700 -0.102 0.000 1.014 441 T CA -0.943 61.090 62.100 -0.112 0.000 0.986 441 T CB 2.186 71.040 68.868 -0.022 0.000 1.021 441 T HN 0.560 nan 8.240 nan 0.000 0.458 442 E N 0.329 120.503 120.200 -0.044 0.000 2.207 442 E HA 0.660 5.010 4.350 0.000 0.000 0.270 442 E C -0.547 176.067 176.600 0.022 0.000 0.927 442 E CA -1.003 55.387 56.400 -0.017 0.000 0.799 442 E CB 1.698 31.390 29.700 -0.013 0.000 1.172 442 E HN 0.962 nan 8.360 nan 0.000 0.404 443 G N 1.933 110.762 108.800 0.048 0.000 2.659 443 G HA2 0.604 4.564 3.960 0.000 0.000 0.296 443 G HA3 0.604 4.564 3.960 0.000 0.000 0.296 443 G C -1.296 173.661 174.900 0.094 0.000 1.369 443 G CA -0.637 44.508 45.100 0.076 0.000 0.937 443 G HN 0.401 nan 8.290 nan 0.000 0.485 444 R N -0.134 120.430 120.500 0.107 0.000 2.575 444 R HA 0.369 4.709 4.340 0.000 0.000 0.293 444 R C -1.906 174.508 176.300 0.191 0.000 0.983 444 R CA -0.841 55.330 56.100 0.119 0.000 0.887 444 R CB 2.549 32.889 30.300 0.067 0.000 1.184 444 R HN 0.535 nan 8.270 nan 0.000 0.445 445 Y N 5.209 125.547 120.300 0.064 0.000 2.464 445 Y HA 0.426 4.976 4.550 0.000 0.000 0.326 445 Y C -0.711 175.220 175.900 0.051 0.000 0.969 445 Y CA -1.514 56.621 58.100 0.059 0.000 1.270 445 Y CB 0.680 39.184 38.460 0.073 0.000 1.103 445 Y HN 0.547 nan 8.280 nan 0.000 0.491 446 I N 5.561 125.856 120.570 -0.459 0.000 2.339 446 I HA 0.605 4.775 4.170 0.000 0.000 0.290 446 I C -2.639 173.108 176.117 -0.617 0.000 0.994 446 I CA -2.330 58.702 61.300 -0.447 0.000 1.191 446 I CB 1.274 39.166 38.000 -0.180 0.000 1.343 446 I HN 0.367 nan 8.210 nan 0.000 0.458 447 P HA 0.132 nan 4.420 nan 0.000 0.262 447 P C 0.472 177.676 177.300 -0.159 0.000 1.182 447 P CA 0.607 63.505 63.100 -0.337 0.000 0.761 447 P CB 0.442 32.037 31.700 -0.176 0.000 0.795 448 T N 0.000 114.507 114.554 -0.078 0.000 3.816 448 T HA 0.000 4.350 4.350 0.000 0.000 0.228 448 T CA 0.000 62.083 62.100 -0.029 0.000 1.349 448 T CB 0.000 68.875 68.868 0.012 0.000 0.612 448 T HN 0.000 nan 8.240 nan 0.000 0.658