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 3l1b_1_A DATA FIRST_RESID 245 DATA SEQUENCE SHGELTPDQQ TLLHFIMDSY NKQXXXXXXX XXXXXXXXSA EENFLILTEM DATA SEQUENCE ATNHVQVLVE FTKKLPGFQT LDHEDQIALL KGSAVEAMFL RSAEIFNKKL DATA SEQUENCE PSGHSDLLEE RIRNSGISDE YITPMFSFYK SIGELKMTQE EYALLTAIVI DATA SEQUENCE LSPDRQYIKD REAVEKLQEP LLDVLQKLCK IHQPENPQHF ACLLGRLTEL DATA SEQUENCE RTFNHHHAEM LMSWRVNDHK FTPLLCEIWD V 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 245 S HA 0.000 nan 4.470 nan 0.000 0.327 245 S C 0.000 174.584 174.600 -0.027 0.000 1.055 245 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 245 S CB 0.000 63.224 63.200 0.039 0.000 0.593 246 H N 0.735 119.776 119.070 -0.049 0.000 2.568 246 H HA 0.162 4.449 4.556 -0.449 0.000 0.281 246 H C 2.015 177.331 175.328 -0.020 0.000 1.028 246 H CA 1.521 57.547 56.048 -0.037 0.000 1.199 246 H CB -0.461 29.292 29.762 -0.014 0.000 1.352 246 H HN 0.790 nan 8.280 nan 0.000 0.605 247 G N 0.033 108.876 108.800 0.072 0.000 2.625 247 G HA2 -0.231 3.459 3.960 -0.449 0.000 0.214 247 G HA3 -0.231 3.459 3.960 -0.449 0.000 0.214 247 G C 1.580 176.481 174.900 0.002 0.000 1.132 247 G CA 0.408 45.529 45.100 0.034 0.000 0.782 247 G HN 0.373 nan 8.290 nan 0.000 0.538 248 E N -0.353 119.830 120.200 -0.027 0.000 2.274 248 E HA 0.066 4.147 4.350 -0.449 0.000 0.194 248 E C 1.057 177.629 176.600 -0.046 0.000 0.996 248 E CA -0.044 56.324 56.400 -0.053 0.000 0.840 248 E CB -0.133 29.508 29.700 -0.097 0.000 0.772 248 E HN 0.341 nan 8.360 nan 0.000 0.491 249 L N 1.433 122.639 121.223 -0.029 0.000 2.395 249 L HA 0.221 4.291 4.340 -0.449 0.000 0.269 249 L C 0.711 177.583 176.870 0.004 0.000 1.133 249 L CA -0.540 54.293 54.840 -0.011 0.000 0.812 249 L CB 1.059 43.130 42.059 0.020 0.000 1.125 249 L HN 0.092 nan 8.230 nan 0.000 0.452 250 T N -0.908 113.646 114.554 0.001 0.000 2.813 250 T HA 0.152 4.233 4.350 -0.449 0.000 0.297 250 T C -1.882 172.826 174.700 0.013 0.000 1.036 250 T CA -1.478 60.624 62.100 0.003 0.000 1.044 250 T CB 0.954 69.821 68.868 -0.002 0.000 0.993 250 T HN 0.358 nan 8.240 nan 0.000 0.535 251 P HA -0.087 nan 4.420 nan 0.000 0.216 251 P C 1.135 178.444 177.300 0.014 0.000 1.150 251 P CA 1.093 64.200 63.100 0.012 0.000 0.843 251 P CB -0.019 31.683 31.700 0.003 0.000 0.787 252 D N -0.810 119.595 120.400 0.007 0.000 2.097 252 D HA -0.186 4.185 4.640 -0.449 0.000 0.195 252 D C 2.000 178.311 176.300 0.019 0.000 0.989 252 D CA 1.376 55.379 54.000 0.005 0.000 0.827 252 D CB -0.395 40.403 40.800 -0.003 0.000 0.966 252 D HN 0.147 nan 8.370 nan 0.000 0.456 253 Q N -0.404 119.409 119.800 0.023 0.000 2.124 253 Q HA -0.170 3.900 4.340 -0.449 0.000 0.202 253 Q C 2.356 178.397 176.000 0.069 0.000 0.977 253 Q CA 1.053 56.878 55.803 0.037 0.000 0.850 253 Q CB -0.094 28.657 28.738 0.022 0.000 0.901 253 Q HN 0.442 nan 8.270 nan 0.000 0.429 254 Q N -0.374 119.468 119.800 0.070 0.000 2.096 254 Q HA -0.165 3.906 4.340 -0.449 0.000 0.204 254 Q C 1.997 178.074 176.000 0.127 0.000 0.982 254 Q CA 1.800 57.664 55.803 0.102 0.000 0.850 254 Q CB 0.074 28.858 28.738 0.075 0.000 0.901 254 Q HN 0.350 nan 8.270 nan 0.000 0.422 255 T N 1.110 115.720 114.554 0.092 0.000 2.777 255 T HA -0.139 3.942 4.350 -0.449 0.000 0.266 255 T C 1.650 176.453 174.700 0.172 0.000 1.040 255 T CA 1.068 63.236 62.100 0.112 0.000 1.141 255 T CB -0.234 68.656 68.868 0.037 0.000 0.868 255 T HN 0.191 nan 8.240 nan 0.000 0.444 256 L N 1.235 122.527 121.223 0.114 0.000 2.046 256 L HA 0.061 4.132 4.340 -0.449 0.000 0.208 256 L C 2.131 179.120 176.870 0.199 0.000 1.077 256 L CA 1.560 56.476 54.840 0.127 0.000 0.747 256 L CB -1.079 41.024 42.059 0.072 0.000 0.896 256 L HN 0.152 nan 8.230 nan 0.000 0.432 257 L N -0.510 120.821 121.223 0.182 0.000 2.017 257 L HA -0.228 3.843 4.340 -0.449 0.000 0.208 257 L C 2.632 179.632 176.870 0.216 0.000 1.073 257 L CA 2.362 57.315 54.840 0.189 0.000 0.745 257 L CB -1.015 41.154 42.059 0.184 0.000 0.894 257 L HN 0.641 nan 8.230 nan 0.000 0.432 258 H N -1.782 117.383 119.070 0.158 0.000 2.319 258 H HA -0.261 4.027 4.556 -0.448 0.000 0.299 258 H C 1.982 177.428 175.328 0.197 0.000 1.092 258 H CA 2.300 58.439 56.048 0.152 0.000 1.302 258 H CB -0.395 29.446 29.762 0.131 0.000 1.373 258 H HN 0.361 nan 8.280 nan 0.000 0.497 259 F N 0.691 120.709 119.950 0.114 0.000 2.069 259 F HA -0.203 4.055 4.527 -0.448 0.000 0.298 259 F C 2.376 178.189 175.800 0.022 0.000 1.113 259 F CA 1.764 59.795 58.000 0.052 0.000 1.214 259 F CB -0.470 38.578 39.000 0.081 0.000 0.978 259 F HN 0.218 nan 8.300 nan 0.000 0.474 260 I N -0.689 120.019 120.570 0.229 0.000 2.208 260 I HA -0.357 3.544 4.170 -0.449 0.000 0.245 260 I C 2.268 178.513 176.117 0.214 0.000 1.097 260 I CA 1.087 62.512 61.300 0.208 0.000 1.363 260 I CB -0.430 37.704 38.000 0.224 0.000 1.051 260 I HN 0.185 nan 8.210 nan 0.000 0.413 261 M N -0.183 119.482 119.600 0.109 0.000 2.132 261 M HA -0.195 4.015 4.480 -0.449 0.000 0.263 261 M C 1.945 178.256 176.300 0.019 0.000 1.065 261 M CA 1.619 56.970 55.300 0.084 0.000 1.122 261 M CB -1.466 31.156 32.600 0.037 0.000 1.365 261 M HN 0.165 nan 8.290 nan 0.000 0.411 262 D N 0.614 120.921 120.400 -0.155 0.000 2.123 262 D HA -0.123 4.248 4.640 -0.449 0.000 0.196 262 D C 1.904 178.144 176.300 -0.100 0.000 0.992 262 D CA 1.981 55.862 54.000 -0.198 0.000 0.833 262 D CB 0.175 40.759 40.800 -0.360 0.000 0.954 262 D HN 0.396 nan 8.370 nan 0.000 0.455 263 S N -1.316 114.343 115.700 -0.068 0.000 2.406 263 S HA -0.154 4.047 4.470 -0.449 0.000 0.228 263 S C 2.087 176.825 174.600 0.229 0.000 1.020 263 S CA 0.429 58.650 58.200 0.035 0.000 0.965 263 S CB -0.892 62.295 63.200 -0.022 0.000 0.798 263 S HN 0.404 nan 8.310 nan 0.000 0.488 264 Y N 2.937 123.339 120.300 0.169 0.000 2.242 264 Y HA 0.023 4.305 4.550 -0.447 0.000 0.291 264 Y C 1.748 177.600 175.900 -0.080 0.000 1.137 264 Y CA 1.362 59.443 58.100 -0.033 0.000 1.181 264 Y CB -0.670 37.756 38.460 -0.056 0.000 0.989 264 Y HN 0.301 nan 8.280 nan 0.000 0.527 265 N N -0.646 118.072 118.700 0.029 0.000 2.467 265 N HA -0.042 4.429 4.740 -0.449 0.000 0.184 265 N C 1.100 176.555 175.510 -0.091 0.000 1.106 265 N CA 0.213 53.234 53.050 -0.047 0.000 0.892 265 N CB 0.048 38.535 38.487 0.002 0.000 0.969 265 N HN 0.257 nan 8.380 nan 0.000 0.454 266 K N 0.522 120.869 120.400 -0.087 0.000 2.444 266 K HA 0.061 4.112 4.320 -0.449 0.000 0.193 266 K C 0.365 176.897 176.600 -0.113 0.000 1.024 266 K CA 0.170 56.405 56.287 -0.086 0.000 1.077 266 K CB 0.288 32.747 32.500 -0.068 0.000 0.833 266 K HN 0.336 nan 8.250 nan 0.000 0.517 284 A N 2.298 125.147 122.820 0.048 0.000 4.614 284 A HA -0.312 3.739 4.320 -0.449 0.000 0.295 284 A C 1.017 178.647 177.584 0.077 0.000 2.112 284 A CA 1.319 53.392 52.037 0.059 0.000 0.741 284 A CB -1.686 17.339 19.000 0.042 0.000 1.227 284 A HN 0.408 nan 8.150 nan 0.000 0.382 285 E N 0.123 120.361 120.200 0.063 0.000 2.299 285 E HA -0.011 4.070 4.350 -0.449 0.000 0.193 285 E C 1.825 178.470 176.600 0.076 0.000 0.998 285 E CA 0.771 57.216 56.400 0.075 0.000 0.851 285 E CB -0.008 29.720 29.700 0.047 0.000 0.795 285 E HN 0.720 nan 8.360 nan 0.000 0.492 286 E N 1.064 121.294 120.200 0.050 0.000 2.107 286 E HA -0.149 3.932 4.350 -0.449 0.000 0.191 286 E C 1.745 178.363 176.600 0.029 0.000 0.982 286 E CA 0.591 57.010 56.400 0.031 0.000 0.809 286 E CB 0.213 29.922 29.700 0.016 0.000 0.756 286 E HN 0.077 nan 8.360 nan 0.000 0.459 287 N N 0.290 119.019 118.700 0.048 0.000 2.069 287 N HA -0.197 4.274 4.740 -0.449 0.000 0.191 287 N C 1.545 177.071 175.510 0.027 0.000 1.031 287 N CA 1.071 54.147 53.050 0.043 0.000 0.852 287 N CB -0.516 38.014 38.487 0.071 0.000 1.018 287 N HN 0.190 nan 8.380 nan 0.000 0.423 288 F N 1.149 121.037 119.950 -0.102 0.000 2.134 288 F HA -0.118 4.357 4.527 -0.085 0.000 0.299 288 F C 1.896 177.575 175.800 -0.201 0.000 1.097 288 F CA 0.737 58.607 58.000 -0.216 0.000 1.264 288 F CB -0.228 38.548 39.000 -0.373 0.000 1.001 288 F HN -0.070 nan 8.300 nan 0.000 0.479 289 L N 0.516 121.734 121.223 -0.009 0.000 2.043 289 L HA -0.273 3.798 4.340 -0.449 0.000 0.212 289 L C 2.329 179.122 176.870 -0.129 0.000 1.075 289 L CA 1.706 56.503 54.840 -0.072 0.000 0.752 289 L CB -1.164 40.884 42.059 -0.017 0.000 0.891 289 L HN 0.213 nan 8.230 nan 0.000 0.432 290 I N -1.460 119.046 120.570 -0.106 0.000 2.226 290 I HA -0.330 3.571 4.170 -0.449 0.000 0.245 290 I C 2.361 178.387 176.117 -0.151 0.000 1.100 290 I CA 1.111 62.350 61.300 -0.102 0.000 1.374 290 I CB -0.327 37.634 38.000 -0.065 0.000 1.057 290 I HN 0.214 nan 8.210 nan 0.000 0.413 291 L N 0.375 121.455 121.223 -0.239 0.000 2.056 291 L HA -0.182 3.889 4.340 -0.449 0.000 0.207 291 L C 2.903 179.603 176.870 -0.283 0.000 1.078 291 L CA 1.948 56.619 54.840 -0.282 0.000 0.749 291 L CB -1.012 40.793 42.059 -0.424 0.000 0.901 291 L HN 0.445 nan 8.230 nan 0.000 0.433 292 T N -3.199 111.128 114.554 -0.378 0.000 2.788 292 T HA -0.257 3.824 4.350 -0.449 0.000 0.268 292 T C 1.660 176.275 174.700 -0.141 0.000 1.044 292 T CA 1.448 63.419 62.100 -0.215 0.000 1.139 292 T CB -0.245 68.528 68.868 -0.157 0.000 0.867 292 T HN 0.333 nan 8.240 nan 0.000 0.454 293 E N 0.623 120.744 120.200 -0.132 0.000 2.072 293 E HA -0.065 4.015 4.350 -0.449 0.000 0.191 293 E C 2.325 178.871 176.600 -0.090 0.000 0.985 293 E CA 1.046 57.388 56.400 -0.097 0.000 0.801 293 E CB -0.269 29.382 29.700 -0.082 0.000 0.750 293 E HN 0.539 nan 8.360 nan 0.000 0.452 294 M N 0.034 119.579 119.600 -0.093 0.000 2.108 294 M HA -0.198 4.012 4.480 -0.449 0.000 0.261 294 M C 2.424 178.692 176.300 -0.053 0.000 1.066 294 M CA 1.613 56.868 55.300 -0.075 0.000 1.107 294 M CB -0.212 32.337 32.600 -0.085 0.000 1.356 294 M HN 0.211 nan 8.290 nan 0.000 0.406 295 A N -0.282 122.502 122.820 -0.059 0.000 1.898 295 A HA -0.135 3.916 4.320 -0.449 0.000 0.216 295 A C 2.164 179.694 177.584 -0.091 0.000 1.181 295 A CA 2.131 54.154 52.037 -0.024 0.000 0.620 295 A CB -1.101 17.916 19.000 0.028 0.000 0.819 295 A HN 0.452 nan 8.150 nan 0.000 0.442 296 T N 0.892 115.360 114.554 -0.143 0.000 2.684 296 T HA -0.161 3.920 4.350 -0.449 0.000 0.267 296 T C 1.879 176.518 174.700 -0.103 0.000 1.036 296 T CA 1.608 63.618 62.100 -0.151 0.000 1.148 296 T CB -0.453 68.338 68.868 -0.128 0.000 0.863 296 T HN 0.497 nan 8.240 nan 0.000 0.436 297 N N 0.453 119.110 118.700 -0.073 0.000 2.104 297 N HA -0.128 4.343 4.740 -0.449 0.000 0.190 297 N C 1.702 177.181 175.510 -0.051 0.000 1.024 297 N CA 1.449 54.462 53.050 -0.061 0.000 0.853 297 N CB -0.643 37.812 38.487 -0.053 0.000 1.008 297 N HN 0.566 nan 8.380 nan 0.000 0.424 298 H N 0.645 119.650 119.070 -0.109 0.000 2.353 298 H HA 0.049 4.333 4.556 -0.452 0.000 0.300 298 H C 1.899 177.173 175.328 -0.090 0.000 1.090 298 H CA 1.314 57.299 56.048 -0.106 0.000 1.327 298 H CB -0.296 29.405 29.762 -0.101 0.000 1.383 298 H HN -0.086 nan 8.280 nan 0.000 0.508 299 V N 0.798 120.599 119.914 -0.190 0.000 2.324 299 V HA -0.332 3.519 4.120 -0.449 0.000 0.250 299 V C 2.340 178.306 176.094 -0.214 0.000 1.060 299 V CA 2.372 64.538 62.300 -0.223 0.000 1.042 299 V CB -0.594 31.127 31.823 -0.171 0.000 0.650 299 V HN 0.542 nan 8.190 nan 0.000 0.450 300 Q N -0.895 118.805 119.800 -0.167 0.000 2.119 300 Q HA -0.143 3.928 4.340 -0.449 0.000 0.201 300 Q C 2.311 178.227 176.000 -0.141 0.000 0.972 300 Q CA 1.623 57.349 55.803 -0.127 0.000 0.847 300 Q CB -0.291 28.389 28.738 -0.097 0.000 0.903 300 Q HN 0.528 nan 8.270 nan 0.000 0.433 301 V N 0.777 120.578 119.914 -0.188 0.000 2.407 301 V HA -0.233 3.617 4.120 -0.449 0.000 0.248 301 V C 2.069 178.047 176.094 -0.193 0.000 1.055 301 V CA 1.416 63.603 62.300 -0.188 0.000 1.049 301 V CB -0.378 31.317 31.823 -0.212 0.000 0.662 301 V HN 0.337 nan 8.190 nan 0.000 0.455 302 L N -0.262 120.767 121.223 -0.323 0.000 2.093 302 L HA -0.079 3.992 4.340 -0.449 0.000 0.208 302 L C 2.300 179.122 176.870 -0.079 0.000 1.085 302 L CA 1.756 56.462 54.840 -0.223 0.000 0.755 302 L CB -0.374 41.470 42.059 -0.359 0.000 0.904 302 L HN 0.123 nan 8.230 nan 0.000 0.435 303 V N -0.240 119.611 119.914 -0.104 0.000 2.343 303 V HA -0.208 3.643 4.120 -0.449 0.000 0.247 303 V C 2.612 178.662 176.094 -0.074 0.000 1.051 303 V CA 1.727 63.980 62.300 -0.078 0.000 1.036 303 V CB -0.676 31.113 31.823 -0.057 0.000 0.654 303 V HN 0.450 nan 8.190 nan 0.000 0.451 304 E N -0.509 119.661 120.200 -0.051 0.000 2.106 304 E HA -0.178 3.902 4.350 -0.449 0.000 0.192 304 E C 1.982 178.573 176.600 -0.015 0.000 0.984 304 E CA 1.190 57.569 56.400 -0.036 0.000 0.806 304 E CB -0.342 29.337 29.700 -0.034 0.000 0.750 304 E HN 0.645 nan 8.360 nan 0.000 0.458 305 F N 1.983 121.850 119.950 -0.139 0.000 2.163 305 F HA -0.140 4.119 4.527 -0.447 0.000 0.297 305 F C 2.275 177.985 175.800 -0.150 0.000 1.094 305 F CA 1.517 59.449 58.000 -0.113 0.000 1.290 305 F CB -0.395 38.559 39.000 -0.077 0.000 1.017 305 F HN -0.108 nan 8.300 nan 0.000 0.483 306 T N 0.719 115.137 114.554 -0.226 0.000 2.652 306 T HA -0.226 3.854 4.350 -0.449 0.000 0.267 306 T C 1.906 176.114 174.700 -0.819 0.000 1.039 306 T CA 1.981 63.746 62.100 -0.559 0.000 1.153 306 T CB -0.302 68.275 68.868 -0.485 0.000 0.863 306 T HN 0.195 nan 8.240 nan 0.000 0.428 307 K N 0.623 120.732 120.400 -0.485 0.000 2.160 307 K HA -0.086 3.965 4.320 -0.449 0.000 0.206 307 K C 2.214 178.758 176.600 -0.094 0.000 1.047 307 K CA 0.935 57.095 56.287 -0.212 0.000 0.930 307 K CB 0.042 32.523 32.500 -0.032 0.000 0.720 307 K HN 0.079 nan 8.250 nan 0.000 0.450 308 K N 0.600 120.896 120.400 -0.172 0.000 2.365 308 K HA 0.086 4.136 4.320 -0.449 0.000 0.197 308 K C 0.622 177.223 176.600 0.001 0.000 1.042 308 K CA 0.266 56.519 56.287 -0.057 0.000 0.987 308 K CB -0.135 32.266 32.500 -0.165 0.000 0.779 308 K HN 0.147 nan 8.250 nan 0.000 0.484 309 L N 3.041 124.137 121.223 -0.211 0.000 2.543 309 L HA -0.031 4.040 4.340 -0.449 0.000 0.285 309 L C -1.999 174.919 176.870 0.080 0.000 1.236 309 L CA -1.352 53.412 54.840 -0.126 0.000 0.871 309 L CB -0.326 41.608 42.059 -0.207 0.000 1.121 309 L HN -0.140 nan 8.230 nan 0.000 0.501 310 P HA 0.061 nan 4.420 nan 0.000 0.264 310 P C 0.713 178.055 177.300 0.069 0.000 1.229 310 P CA 0.701 63.829 63.100 0.047 0.000 0.780 310 P CB 0.725 32.433 31.700 0.013 0.000 0.808 311 G N 3.159 112.000 108.800 0.069 0.000 2.199 311 G HA2 -0.382 3.308 3.960 -0.449 0.000 0.254 311 G HA3 -0.382 3.308 3.960 -0.449 0.000 0.254 311 G C 0.814 175.773 174.900 0.097 0.000 0.982 311 G CA 0.102 45.239 45.100 0.061 0.000 0.632 311 G HN 0.468 nan 8.290 nan 0.000 0.529 312 F N 1.605 121.557 119.950 0.005 0.000 2.154 312 F HA -0.121 4.138 4.527 -0.448 0.000 0.301 312 F C 2.603 178.415 175.800 0.020 0.000 1.087 312 F CA 2.658 60.664 58.000 0.009 0.000 1.274 312 F CB 0.082 39.082 39.000 -0.001 0.000 1.009 312 F HN 0.259 nan 8.300 nan 0.000 0.485 313 Q N -0.453 119.407 119.800 0.100 0.000 2.364 313 Q HA -0.112 3.959 4.340 -0.449 0.000 0.207 313 Q C 2.237 178.210 176.000 -0.044 0.000 0.970 313 Q CA 1.609 57.426 55.803 0.024 0.000 0.888 313 Q CB -1.181 27.610 28.738 0.090 0.000 0.951 313 Q HN 0.607 nan 8.270 nan 0.000 0.469 314 T N -2.774 111.753 114.554 -0.045 0.000 3.113 314 T HA 0.147 4.228 4.350 -0.449 0.000 0.256 314 T C 0.956 175.608 174.700 -0.080 0.000 1.131 314 T CA -0.091 61.982 62.100 -0.045 0.000 1.074 314 T CB -0.062 68.793 68.868 -0.023 0.000 0.944 314 T HN -0.002 nan 8.240 nan 0.000 0.516 315 L N 2.141 123.268 121.223 -0.160 0.000 2.395 315 L HA 0.378 4.449 4.340 -0.449 0.000 0.269 315 L C 0.504 177.278 176.870 -0.159 0.000 1.133 315 L CA -0.866 53.861 54.840 -0.189 0.000 0.812 315 L CB 0.511 42.368 42.059 -0.335 0.000 1.125 315 L HN 0.210 nan 8.230 nan 0.000 0.452 316 D N 0.015 120.354 120.400 -0.102 0.000 2.506 316 D HA -0.145 4.226 4.640 -0.449 0.000 0.234 316 D C 1.114 177.376 176.300 -0.063 0.000 1.143 316 D CA 0.389 54.358 54.000 -0.053 0.000 0.871 316 D CB 0.686 41.468 40.800 -0.031 0.000 1.190 316 D HN 0.493 nan 8.370 nan 0.000 0.459 317 H N 2.529 121.547 119.070 -0.086 0.000 2.352 317 H HA -0.122 4.164 4.556 -0.449 0.000 0.299 317 H C 1.342 176.639 175.328 -0.053 0.000 1.097 317 H CA 2.327 58.330 56.048 -0.074 0.000 1.311 317 H CB 0.274 30.012 29.762 -0.039 0.000 1.377 317 H HN 0.640 nan 8.280 nan 0.000 0.504 318 E N -0.414 119.723 120.200 -0.105 0.000 2.153 318 E HA -0.154 3.926 4.350 -0.449 0.000 0.194 318 E C 1.625 178.151 176.600 -0.124 0.000 0.988 318 E CA 1.075 57.395 56.400 -0.135 0.000 0.811 318 E CB 0.056 29.735 29.700 -0.035 0.000 0.746 318 E HN 0.606 nan 8.360 nan 0.000 0.466 319 D N 0.813 121.153 120.400 -0.100 0.000 2.117 319 D HA -0.125 4.245 4.640 -0.449 0.000 0.198 319 D C 1.959 178.198 176.300 -0.101 0.000 0.982 319 D CA 0.857 54.814 54.000 -0.072 0.000 0.828 319 D CB -0.170 40.590 40.800 -0.067 0.000 0.967 319 D HN 0.190 nan 8.370 nan 0.000 0.464 320 Q N 0.015 119.676 119.800 -0.231 0.000 2.045 320 Q HA -0.161 3.910 4.340 -0.449 0.000 0.206 320 Q C 2.176 178.198 176.000 0.036 0.000 0.991 320 Q CA 0.947 56.597 55.803 -0.255 0.000 0.851 320 Q CB -0.030 28.447 28.738 -0.435 0.000 0.911 320 Q HN 0.278 nan 8.270 nan 0.000 0.418 321 I N 0.494 120.988 120.570 -0.127 0.000 2.226 321 I HA -0.231 3.670 4.170 -0.449 0.000 0.245 321 I C 2.324 178.450 176.117 0.015 0.000 1.100 321 I CA 1.417 62.674 61.300 -0.072 0.000 1.374 321 I CB -1.544 36.348 38.000 -0.179 0.000 1.057 321 I HN 0.165 nan 8.210 nan 0.000 0.413 322 A N 0.620 123.448 122.820 0.013 0.000 1.969 322 A HA -0.117 3.934 4.320 -0.449 0.000 0.218 322 A C 2.402 180.055 177.584 0.115 0.000 1.169 322 A CA 1.059 53.141 52.037 0.075 0.000 0.635 322 A CB -0.649 18.408 19.000 0.094 0.000 0.810 322 A HN 0.398 nan 8.150 nan 0.000 0.445 323 L N -1.178 120.123 121.223 0.130 0.000 2.056 323 L HA -0.131 3.940 4.340 -0.449 0.000 0.207 323 L C 2.532 179.504 176.870 0.170 0.000 1.078 323 L CA 1.020 55.964 54.840 0.173 0.000 0.749 323 L CB -0.520 41.693 42.059 0.256 0.000 0.901 323 L HN 0.463 nan 8.230 nan 0.000 0.433 324 L N 0.137 121.463 121.223 0.172 0.000 2.017 324 L HA -0.206 3.865 4.340 -0.449 0.000 0.208 324 L C 2.499 179.436 176.870 0.112 0.000 1.073 324 L CA 1.867 56.781 54.840 0.122 0.000 0.745 324 L CB -0.483 41.639 42.059 0.104 0.000 0.894 324 L HN 0.076 nan 8.230 nan 0.000 0.432 325 K N -0.666 119.801 120.400 0.111 0.000 2.057 325 K HA -0.065 3.986 4.320 -0.449 0.000 0.207 325 K C 1.993 178.688 176.600 0.157 0.000 1.049 325 K CA 1.186 57.550 56.287 0.128 0.000 0.931 325 K CB -0.752 31.816 32.500 0.113 0.000 0.714 325 K HN 0.544 nan 8.250 nan 0.000 0.440 326 G N 0.890 109.779 108.800 0.148 0.000 2.448 326 G HA2 -0.249 3.442 3.960 -0.449 0.000 0.219 326 G HA3 -0.249 3.442 3.960 -0.449 0.000 0.219 326 G C 1.466 176.450 174.900 0.139 0.000 1.127 326 G CA 1.284 46.470 45.100 0.144 0.000 0.766 326 G HN 0.429 nan 8.290 nan 0.000 0.552 327 S N -0.504 115.284 115.700 0.146 0.000 2.523 327 S HA 0.541 4.742 4.470 -0.449 0.000 0.217 327 S C 2.301 177.002 174.600 0.167 0.000 0.996 327 S CA 0.902 59.191 58.200 0.149 0.000 0.921 327 S CB 0.447 63.736 63.200 0.149 0.000 0.829 327 S HN 0.433 nan 8.310 nan 0.000 0.495 328 A N 1.909 124.838 122.820 0.183 0.000 1.908 328 A HA 0.053 4.104 4.320 -0.449 0.000 0.218 328 A C 2.237 179.957 177.584 0.228 0.000 1.181 328 A CA 1.844 54.014 52.037 0.222 0.000 0.627 328 A CB -1.038 18.117 19.000 0.258 0.000 0.818 328 A HN 0.437 nan 8.150 nan 0.000 0.445 329 V N -0.234 119.776 119.914 0.161 0.000 2.323 329 V HA -0.220 3.631 4.120 -0.449 0.000 0.244 329 V C 2.390 178.571 176.094 0.144 0.000 1.041 329 V CA 2.135 64.450 62.300 0.025 0.000 1.025 329 V CB -0.800 30.947 31.823 -0.127 0.000 0.656 329 V HN 0.632 nan 8.190 nan 0.000 0.451 330 E N 0.412 120.714 120.200 0.170 0.000 2.058 330 E HA -0.236 3.844 4.350 -0.449 0.000 0.194 330 E C 2.319 179.026 176.600 0.178 0.000 0.997 330 E CA 1.455 57.963 56.400 0.179 0.000 0.801 330 E CB -0.370 29.416 29.700 0.142 0.000 0.746 330 E HN 0.587 nan 8.360 nan 0.000 0.450 331 A N 1.235 124.166 122.820 0.184 0.000 1.902 331 A HA -0.221 3.829 4.320 -0.449 0.000 0.217 331 A C 2.137 179.789 177.584 0.113 0.000 1.181 331 A CA 1.599 53.765 52.037 0.215 0.000 0.623 331 A CB -0.532 18.643 19.000 0.291 0.000 0.818 331 A HN 0.289 nan 8.150 nan 0.000 0.443 332 M N -1.913 117.686 119.600 -0.002 0.000 2.117 332 M HA -0.116 4.095 4.480 -0.449 0.000 0.262 332 M C 1.633 177.693 176.300 -0.400 0.000 1.065 332 M CA 1.857 56.898 55.300 -0.430 0.000 1.114 332 M CB -0.182 32.205 32.600 -0.355 0.000 1.361 332 M HN 0.358 nan 8.290 nan 0.000 0.408 333 F N -0.171 119.693 119.950 -0.143 0.000 2.367 333 F HA -0.098 4.170 4.527 -0.431 0.000 0.298 333 F C 1.932 177.770 175.800 0.063 0.000 1.094 333 F CA 0.783 58.705 58.000 -0.129 0.000 1.409 333 F CB -0.504 38.246 39.000 -0.416 0.000 1.064 333 F HN 0.167 nan 8.300 nan 0.000 0.528 334 L N 0.200 121.573 121.223 0.250 0.000 2.072 334 L HA -0.071 4.000 4.340 -0.449 0.000 0.205 334 L C 2.494 179.482 176.870 0.197 0.000 1.079 334 L CA 1.509 56.542 54.840 0.322 0.000 0.752 334 L CB -0.608 41.629 42.059 0.296 0.000 0.906 334 L HN -0.067 nan 8.230 nan 0.000 0.436 335 R N -0.651 119.868 120.500 0.031 0.000 2.096 335 R HA -0.080 3.990 4.340 -0.449 0.000 0.235 335 R C 2.197 178.381 176.300 -0.194 0.000 1.127 335 R CA 1.862 57.902 56.100 -0.101 0.000 0.968 335 R CB -0.683 29.483 30.300 -0.223 0.000 0.861 335 R HN 0.427 nan 8.270 nan 0.000 0.440 336 S N 0.208 115.771 115.700 -0.227 0.000 2.368 336 S HA -0.092 4.109 4.470 -0.449 0.000 0.225 336 S C 1.971 176.249 174.600 -0.537 0.000 1.030 336 S CA 1.082 59.068 58.200 -0.356 0.000 0.999 336 S CB -0.439 62.566 63.200 -0.325 0.000 0.844 336 S HN 0.560 nan 8.310 nan 0.000 0.459 337 A N 1.476 124.101 122.820 -0.325 0.000 1.908 337 A HA -0.199 3.852 4.320 -0.449 0.000 0.218 337 A C 2.051 179.579 177.584 -0.092 0.000 1.181 337 A CA 1.837 53.738 52.037 -0.228 0.000 0.627 337 A CB -0.671 18.413 19.000 0.140 0.000 0.818 337 A HN 0.603 nan 8.150 nan 0.000 0.445 338 E N -0.219 119.899 120.200 -0.137 0.000 2.058 338 E HA -0.190 3.891 4.350 -0.449 0.000 0.194 338 E C 1.894 178.322 176.600 -0.286 0.000 0.997 338 E CA 1.461 57.585 56.400 -0.461 0.000 0.801 338 E CB -0.242 28.998 29.700 -0.766 0.000 0.746 338 E HN 0.676 nan 8.360 nan 0.000 0.450 339 I N 0.300 120.727 120.570 -0.238 0.000 2.226 339 I HA -0.236 3.664 4.170 -0.449 0.000 0.245 339 I C 2.322 178.358 176.117 -0.134 0.000 1.100 339 I CA 0.959 62.148 61.300 -0.185 0.000 1.374 339 I CB -0.337 37.553 38.000 -0.183 0.000 1.057 339 I HN 0.184 nan 8.210 nan 0.000 0.413 340 F N 1.894 121.653 119.950 -0.318 0.000 2.161 340 F HA -0.245 4.008 4.527 -0.455 0.000 0.300 340 F C 2.293 178.013 175.800 -0.134 0.000 1.089 340 F CA 1.756 59.598 58.000 -0.263 0.000 1.282 340 F CB -0.195 38.518 39.000 -0.479 0.000 1.010 340 F HN 0.092 nan 8.300 nan 0.000 0.485 341 N N -0.252 118.471 118.700 0.039 0.000 2.387 341 N HA -0.034 4.437 4.740 -0.449 0.000 0.176 341 N C 1.421 176.899 175.510 -0.054 0.000 1.022 341 N CA 0.760 53.826 53.050 0.026 0.000 0.883 341 N CB 0.001 38.578 38.487 0.151 0.000 1.019 341 N HN 0.329 nan 8.380 nan 0.000 0.435 342 K N 0.532 120.880 120.400 -0.087 0.000 2.354 342 K HA 0.184 4.235 4.320 -0.449 0.000 0.194 342 K C 1.027 177.569 176.600 -0.096 0.000 1.045 342 K CA 0.327 56.561 56.287 -0.087 0.000 1.026 342 K CB 0.945 33.373 32.500 -0.121 0.000 0.866 342 K HN 0.053 nan 8.250 nan 0.000 0.530 343 K N -0.070 120.261 120.400 -0.115 0.000 2.462 343 K HA 0.146 4.197 4.320 -0.449 0.000 0.201 343 K C -0.023 176.523 176.600 -0.091 0.000 1.268 343 K CA -0.214 56.014 56.287 -0.099 0.000 0.933 343 K CB 0.585 33.023 32.500 -0.104 0.000 1.162 343 K HN -0.140 nan 8.250 nan 0.000 0.527 344 L N 3.727 124.873 121.223 -0.129 0.000 2.278 344 L HA 0.301 4.372 4.340 -0.449 0.000 0.287 344 L C -2.623 174.164 176.870 -0.138 0.000 1.072 344 L CA -2.169 52.602 54.840 -0.114 0.000 0.819 344 L CB 0.363 42.317 42.059 -0.174 0.000 1.176 344 L HN -0.123 nan 8.230 nan 0.000 0.435 345 P HA 0.027 nan 4.420 nan 0.000 0.263 345 P C 0.686 177.881 177.300 -0.175 0.000 1.175 345 P CA 0.320 63.343 63.100 -0.127 0.000 0.761 345 P CB 0.492 32.085 31.700 -0.178 0.000 0.794 346 S N 2.231 117.824 115.700 -0.178 0.000 2.402 346 S HA -0.180 4.021 4.470 -0.449 0.000 0.233 346 S C 2.111 176.637 174.600 -0.123 0.000 1.030 346 S CA 1.379 59.482 58.200 -0.162 0.000 1.003 346 S CB -1.479 61.657 63.200 -0.107 0.000 0.813 346 S HN 0.588 nan 8.310 nan 0.000 0.477 347 G N 0.298 108.991 108.800 -0.178 0.000 2.509 347 G HA2 -0.066 3.625 3.960 -0.449 0.000 0.218 347 G HA3 -0.066 3.625 3.960 -0.449 0.000 0.218 347 G C 1.014 175.830 174.900 -0.139 0.000 1.124 347 G CA 0.519 45.510 45.100 -0.183 0.000 0.776 347 G HN 0.771 nan 8.290 nan 0.000 0.547 348 H N -0.940 118.114 119.070 -0.027 0.000 2.551 348 H HA 0.232 4.521 4.556 -0.445 0.000 0.271 348 H C 2.476 177.823 175.328 0.031 0.000 0.984 348 H CA 0.219 56.265 56.048 -0.004 0.000 1.164 348 H CB 0.689 30.441 29.762 -0.017 0.000 1.437 348 H HN 0.352 nan 8.280 nan 0.000 0.550 349 S N 0.642 116.409 115.700 0.111 0.000 2.365 349 S HA -0.204 3.996 4.470 -0.449 0.000 0.225 349 S C 1.698 176.459 174.600 0.268 0.000 1.039 349 S CA 1.865 60.176 58.200 0.185 0.000 1.033 349 S CB -0.122 63.157 63.200 0.132 0.000 0.887 349 S HN 0.414 nan 8.310 nan 0.000 0.447 350 D N 0.781 121.279 120.400 0.162 0.000 2.117 350 D HA -0.069 4.302 4.640 -0.449 0.000 0.197 350 D C 1.915 178.272 176.300 0.095 0.000 0.987 350 D CA 0.793 54.855 54.000 0.103 0.000 0.829 350 D CB -0.566 40.275 40.800 0.069 0.000 0.961 350 D HN 0.330 nan 8.370 nan 0.000 0.460 351 L N 0.681 121.977 121.223 0.122 0.000 1.989 351 L HA -0.153 3.918 4.340 -0.449 0.000 0.211 351 L C 2.257 179.197 176.870 0.116 0.000 1.071 351 L CA 1.332 56.233 54.840 0.102 0.000 0.749 351 L CB -0.841 41.279 42.059 0.102 0.000 0.890 351 L HN 0.023 nan 8.230 nan 0.000 0.431 352 L N -0.242 121.089 121.223 0.181 0.000 1.990 352 L HA -0.279 3.792 4.340 -0.449 0.000 0.213 352 L C 2.508 179.544 176.870 0.276 0.000 1.072 352 L CA 2.318 57.311 54.840 0.255 0.000 0.755 352 L CB -0.839 41.454 42.059 0.391 0.000 0.889 352 L HN 0.533 nan 8.230 nan 0.000 0.432 353 E N -0.754 119.556 120.200 0.185 0.000 2.051 353 E HA -0.307 3.773 4.350 -0.449 0.000 0.192 353 E C 2.154 178.725 176.600 -0.047 0.000 0.991 353 E CA 1.469 57.771 56.400 -0.164 0.000 0.799 353 E CB -0.236 29.102 29.700 -0.603 0.000 0.748 353 E HN 0.691 nan 8.360 nan 0.000 0.449 354 E N 0.093 120.290 120.200 -0.005 0.000 2.085 354 E HA -0.248 3.833 4.350 -0.449 0.000 0.194 354 E C 2.160 178.790 176.600 0.049 0.000 0.994 354 E CA 0.932 57.341 56.400 0.015 0.000 0.801 354 E CB 0.091 29.805 29.700 0.023 0.000 0.743 354 E HN 0.083 nan 8.360 nan 0.000 0.453 355 R N 0.339 120.883 120.500 0.072 0.000 2.075 355 R HA -0.069 4.002 4.340 -0.449 0.000 0.232 355 R C 2.480 178.847 176.300 0.112 0.000 1.126 355 R CA 0.963 57.112 56.100 0.082 0.000 0.963 355 R CB -0.730 29.615 30.300 0.075 0.000 0.858 355 R HN 0.395 nan 8.270 nan 0.000 0.435 356 I N 0.571 121.231 120.570 0.150 0.000 2.286 356 I HA -0.269 3.632 4.170 -0.449 0.000 0.248 356 I C 2.478 178.713 176.117 0.195 0.000 1.115 356 I CA 1.225 62.647 61.300 0.203 0.000 1.392 356 I CB -0.242 37.941 38.000 0.305 0.000 1.065 356 I HN 0.126 nan 8.210 nan 0.000 0.418 357 R N 0.623 121.202 120.500 0.131 0.000 2.080 357 R HA -0.213 3.858 4.340 -0.449 0.000 0.236 357 R C 1.874 178.249 176.300 0.126 0.000 1.137 357 R CA 1.905 58.071 56.100 0.109 0.000 0.943 357 R CB -0.592 29.735 30.300 0.045 0.000 0.846 357 R HN 0.237 nan 8.270 nan 0.000 0.431 358 N N 0.497 119.260 118.700 0.104 0.000 2.575 358 N HA -0.079 4.392 4.740 -0.449 0.000 0.192 358 N C 0.924 176.509 175.510 0.125 0.000 1.200 358 N CA 0.727 53.835 53.050 0.097 0.000 0.897 358 N CB 0.141 38.670 38.487 0.070 0.000 0.990 358 N HN 0.218 nan 8.380 nan 0.000 0.449 359 S N -2.752 113.052 115.700 0.173 0.000 2.524 359 S HA 0.324 4.524 4.470 -0.449 0.000 0.216 359 S C 1.455 176.211 174.600 0.259 0.000 0.987 359 S CA 0.548 58.879 58.200 0.220 0.000 0.909 359 S CB 0.428 63.779 63.200 0.252 0.000 0.781 359 S HN 0.359 nan 8.310 nan 0.000 0.521 360 G N 1.453 110.410 108.800 0.261 0.000 2.541 360 G HA2 -0.143 3.548 3.960 -0.449 0.000 0.201 360 G HA3 -0.143 3.548 3.960 -0.449 0.000 0.201 360 G C 0.040 175.188 174.900 0.413 0.000 1.026 360 G CA -0.329 44.951 45.100 0.301 0.000 0.687 360 G HN 0.513 nan 8.290 nan 0.000 0.492 361 I N 3.658 124.563 120.570 0.558 0.000 2.845 361 I HA 0.213 4.114 4.170 -0.449 0.000 0.290 361 I C 1.322 177.640 176.117 0.335 0.000 1.202 361 I CA 0.749 62.454 61.300 0.674 0.000 1.406 361 I CB 0.492 38.929 38.000 0.728 0.000 1.383 361 I HN 0.468 nan 8.210 nan 0.000 0.549 362 S N 2.740 118.502 115.700 0.104 0.000 2.584 362 S HA 0.139 4.340 4.470 -0.449 0.000 0.273 362 S C 0.522 174.937 174.600 -0.308 0.000 1.311 362 S CA -0.817 57.277 58.200 -0.177 0.000 1.034 362 S CB 1.422 64.451 63.200 -0.286 0.000 0.939 362 S HN 0.613 nan 8.310 nan 0.000 0.513 363 D N 0.863 121.164 120.400 -0.165 0.000 2.354 363 D HA -0.111 4.259 4.640 -0.449 0.000 0.216 363 D C 1.643 177.831 176.300 -0.187 0.000 0.970 363 D CA 1.235 55.158 54.000 -0.128 0.000 0.905 363 D CB -0.058 40.691 40.800 -0.085 0.000 0.903 363 D HN 0.859 nan 8.370 nan 0.000 0.508 364 E N -0.289 119.708 120.200 -0.339 0.000 2.065 364 E HA -0.259 3.822 4.350 -0.449 0.000 0.201 364 E C 1.093 177.578 176.600 -0.193 0.000 1.016 364 E CA 1.367 57.579 56.400 -0.313 0.000 0.818 364 E CB -0.005 29.434 29.700 -0.435 0.000 0.749 364 E HN 0.638 nan 8.360 nan 0.000 0.453 365 Y N -2.133 118.208 120.300 0.068 0.000 2.444 365 Y HA 0.350 4.627 4.550 -0.456 0.000 0.249 365 Y C 1.768 177.699 175.900 0.053 0.000 1.134 365 Y CA -0.445 57.681 58.100 0.044 0.000 1.261 365 Y CB -0.104 38.435 38.460 0.131 0.000 1.143 365 Y HN -0.055 nan 8.280 nan 0.000 0.523 366 I N 0.767 121.452 120.570 0.193 0.000 2.361 366 I HA -0.230 3.671 4.170 -0.449 0.000 0.251 366 I C 1.970 178.190 176.117 0.171 0.000 1.133 366 I CA 1.610 63.050 61.300 0.234 0.000 1.413 366 I CB -0.422 37.657 38.000 0.131 0.000 1.073 366 I HN 0.271 nan 8.210 nan 0.000 0.424 367 T N 1.928 116.516 114.554 0.057 0.000 2.622 367 T HA -0.088 3.993 4.350 -0.449 0.000 0.266 367 T C -0.391 174.335 174.700 0.043 0.000 1.047 367 T CA 1.617 63.738 62.100 0.035 0.000 1.159 367 T CB -1.406 67.460 68.868 -0.003 0.000 0.863 367 T HN 0.304 nan 8.240 nan 0.000 0.422 368 P HA -0.046 nan 4.420 nan 0.000 0.222 368 P C 1.665 179.002 177.300 0.061 0.000 1.147 368 P CA 0.943 64.007 63.100 -0.061 0.000 0.790 368 P CB -0.203 31.313 31.700 -0.308 0.000 0.780 369 M N -1.133 118.507 119.600 0.068 0.000 2.067 369 M HA -0.138 4.073 4.480 -0.449 0.000 0.260 369 M C 1.906 177.801 176.300 -0.675 0.000 1.069 369 M CA 2.060 57.243 55.300 -0.194 0.000 1.117 369 M CB -0.563 32.026 32.600 -0.019 0.000 1.334 369 M HN -0.238 nan 8.290 nan 0.000 0.407 370 F N 0.109 119.788 119.950 -0.452 0.000 2.325 370 F HA -0.090 4.160 4.527 -0.462 0.000 0.299 370 F C 2.525 178.164 175.800 -0.270 0.000 1.090 370 F CA 1.004 58.745 58.000 -0.432 0.000 1.392 370 F CB -0.284 38.631 39.000 -0.142 0.000 1.053 370 F HN 0.215 nan 8.300 nan 0.000 0.521 371 S N 0.147 115.857 115.700 0.018 0.000 2.368 371 S HA -0.213 3.988 4.470 -0.449 0.000 0.225 371 S C 1.834 176.449 174.600 0.025 0.000 1.030 371 S CA 1.235 59.457 58.200 0.036 0.000 0.999 371 S CB -0.571 62.660 63.200 0.052 0.000 0.844 371 S HN 0.432 nan 8.310 nan 0.000 0.459 372 F N 1.644 121.519 119.950 -0.124 0.000 2.134 372 F HA -0.138 4.117 4.527 -0.452 0.000 0.299 372 F C 1.908 177.685 175.800 -0.039 0.000 1.097 372 F CA 1.245 59.207 58.000 -0.063 0.000 1.264 372 F CB -0.557 38.445 39.000 0.004 0.000 1.001 372 F HN 0.149 nan 8.300 nan 0.000 0.479 373 Y N 1.071 121.177 120.300 -0.323 0.000 2.165 373 Y HA -0.214 4.061 4.550 -0.458 0.000 0.286 373 Y C 2.454 178.141 175.900 -0.355 0.000 1.155 373 Y CA 1.414 59.186 58.100 -0.546 0.000 1.164 373 Y CB -1.364 36.420 38.460 -1.126 0.000 0.978 373 Y HN 0.126 nan 8.280 nan 0.000 0.513 374 K N -0.639 119.712 120.400 -0.082 0.000 2.103 374 K HA -0.106 3.945 4.320 -0.449 0.000 0.204 374 K C 2.525 179.127 176.600 0.003 0.000 1.052 374 K CA 1.073 57.397 56.287 0.061 0.000 0.945 374 K CB -0.284 32.284 32.500 0.114 0.000 0.722 374 K HN 0.116 nan 8.250 nan 0.000 0.443 375 S N 1.176 116.837 115.700 -0.066 0.000 2.365 375 S HA -0.147 4.054 4.470 -0.449 0.000 0.225 375 S C 1.924 176.442 174.600 -0.137 0.000 1.039 375 S CA 1.033 59.184 58.200 -0.082 0.000 1.033 375 S CB -0.124 63.032 63.200 -0.074 0.000 0.887 375 S HN 0.132 nan 8.310 nan 0.000 0.447 376 I N 1.583 121.983 120.570 -0.283 0.000 2.226 376 I HA -0.085 3.815 4.170 -0.449 0.000 0.245 376 I C 2.735 178.807 176.117 -0.076 0.000 1.100 376 I CA 1.460 62.605 61.300 -0.259 0.000 1.374 376 I CB -2.033 35.729 38.000 -0.397 0.000 1.057 376 I HN 0.461 nan 8.210 nan 0.000 0.413 377 G N 0.644 109.445 108.800 0.003 0.000 2.442 377 G HA2 -0.246 3.445 3.960 -0.449 0.000 0.219 377 G HA3 -0.246 3.445 3.960 -0.449 0.000 0.219 377 G C 1.531 176.461 174.900 0.050 0.000 1.141 377 G CA 0.514 45.661 45.100 0.078 0.000 0.763 377 G HN 0.466 nan 8.290 nan 0.000 0.554 378 E N -0.094 120.123 120.200 0.029 0.000 2.204 378 E HA 0.033 4.114 4.350 -0.449 0.000 0.194 378 E C 2.225 178.846 176.600 0.035 0.000 0.989 378 E CA 0.205 56.624 56.400 0.031 0.000 0.824 378 E CB -0.113 29.602 29.700 0.026 0.000 0.756 378 E HN 0.416 nan 8.360 nan 0.000 0.477 379 L N 0.741 121.980 121.223 0.026 0.000 2.610 379 L HA 0.015 4.086 4.340 -0.449 0.000 0.232 379 L C 0.831 177.750 176.870 0.082 0.000 1.149 379 L CA -0.004 54.882 54.840 0.077 0.000 0.872 379 L CB -0.343 41.736 42.059 0.034 0.000 0.992 379 L HN 0.023 nan 8.230 nan 0.000 0.447 380 K N 2.071 122.495 120.400 0.041 0.000 3.903 380 K HA -0.208 3.843 4.320 -0.449 0.000 0.275 380 K C -0.043 176.566 176.600 0.016 0.000 0.825 380 K CA 0.259 56.566 56.287 0.033 0.000 0.684 380 K CB -0.548 31.962 32.500 0.018 0.000 1.707 380 K HN 0.289 nan 8.250 nan 0.000 0.435 381 M N 2.072 121.661 119.600 -0.018 0.000 2.239 381 M HA 0.004 4.214 4.480 -0.449 0.000 0.348 381 M C 1.246 177.543 176.300 -0.005 0.000 1.239 381 M CA 0.290 55.533 55.300 -0.095 0.000 1.114 381 M CB 0.353 32.676 32.600 -0.462 0.000 1.641 381 M HN 0.479 nan 8.290 nan 0.000 0.453 382 T N -1.099 113.422 114.554 -0.055 0.000 2.766 382 T HA 0.035 4.116 4.350 -0.449 0.000 0.295 382 T C 0.863 175.649 174.700 0.143 0.000 1.024 382 T CA -0.483 61.597 62.100 -0.033 0.000 1.018 382 T CB 1.119 69.835 68.868 -0.253 0.000 1.002 382 T HN 0.811 nan 8.240 nan 0.000 0.532 383 Q N -0.004 119.880 119.800 0.140 0.000 2.170 383 Q HA -0.175 3.896 4.340 -0.449 0.000 0.203 383 Q C 2.085 178.132 176.000 0.078 0.000 0.976 383 Q CA 1.741 57.643 55.803 0.165 0.000 0.858 383 Q CB -0.151 28.650 28.738 0.104 0.000 0.907 383 Q HN 0.875 nan 8.270 nan 0.000 0.433 384 E N 0.281 120.531 120.200 0.083 0.000 2.077 384 E HA -0.214 3.867 4.350 -0.449 0.000 0.193 384 E C 1.864 178.495 176.600 0.051 0.000 0.989 384 E CA 1.449 57.902 56.400 0.088 0.000 0.800 384 E CB 0.037 29.865 29.700 0.213 0.000 0.746 384 E HN 0.456 nan 8.360 nan 0.000 0.452 385 E N -0.110 120.121 120.200 0.051 0.000 2.072 385 E HA -0.185 3.896 4.350 -0.449 0.000 0.191 385 E C 1.792 178.341 176.600 -0.085 0.000 0.985 385 E CA 0.916 57.315 56.400 -0.003 0.000 0.801 385 E CB -0.132 29.553 29.700 -0.024 0.000 0.750 385 E HN 0.301 nan 8.360 nan 0.000 0.452 386 Y N 0.862 121.099 120.300 -0.105 0.000 2.128 386 Y HA -0.254 4.027 4.550 -0.448 0.000 0.284 386 Y C 2.458 178.116 175.900 -0.403 0.000 1.154 386 Y CA 1.327 59.322 58.100 -0.174 0.000 1.149 386 Y CB -0.604 37.769 38.460 -0.146 0.000 0.976 386 Y HN 0.054 nan 8.280 nan 0.000 0.505 387 A N -0.134 122.364 122.820 -0.537 0.000 1.877 387 A HA -0.169 3.882 4.320 -0.449 0.000 0.216 387 A C 2.268 179.774 177.584 -0.129 0.000 1.186 387 A CA 1.787 53.348 52.037 -0.795 0.000 0.620 387 A CB -1.119 17.515 19.000 -0.610 0.000 0.822 387 A HN 0.468 nan 8.150 nan 0.000 0.443 388 L N -0.810 120.402 121.223 -0.019 0.000 2.056 388 L HA -0.121 3.949 4.340 -0.449 0.000 0.207 388 L C 2.567 179.502 176.870 0.107 0.000 1.078 388 L CA 0.811 55.705 54.840 0.090 0.000 0.749 388 L CB -0.446 41.670 42.059 0.096 0.000 0.901 388 L HN 0.362 nan 8.230 nan 0.000 0.433 389 L N -0.750 120.512 121.223 0.065 0.000 2.046 389 L HA -0.220 3.850 4.340 -0.449 0.000 0.208 389 L C 2.616 179.565 176.870 0.131 0.000 1.077 389 L CA 1.514 56.403 54.840 0.081 0.000 0.747 389 L CB -0.713 41.366 42.059 0.034 0.000 0.896 389 L HN 0.300 nan 8.230 nan 0.000 0.432 390 T N -0.272 114.367 114.554 0.142 0.000 2.708 390 T HA -0.180 3.901 4.350 -0.449 0.000 0.266 390 T C 1.979 176.869 174.700 0.317 0.000 1.037 390 T CA 1.313 63.544 62.100 0.217 0.000 1.146 390 T CB -0.267 68.707 68.868 0.177 0.000 0.865 390 T HN 0.458 nan 8.240 nan 0.000 0.435 391 A N 0.981 124.030 122.820 0.381 0.000 1.933 391 A HA -0.021 4.030 4.320 -0.449 0.000 0.218 391 A C 2.282 179.985 177.584 0.199 0.000 1.175 391 A CA 1.214 53.446 52.037 0.325 0.000 0.628 391 A CB -0.760 18.398 19.000 0.262 0.000 0.814 391 A HN 0.539 nan 8.150 nan 0.000 0.444 392 I N -0.733 119.940 120.570 0.172 0.000 2.353 392 I HA -0.170 3.730 4.170 -0.449 0.000 0.248 392 I C 2.307 178.501 176.117 0.129 0.000 1.119 392 I CA 0.753 62.135 61.300 0.137 0.000 1.417 392 I CB -0.265 37.809 38.000 0.123 0.000 1.078 392 I HN 0.137 nan 8.210 nan 0.000 0.421 393 V N 1.367 121.366 119.914 0.141 0.000 2.287 393 V HA -0.305 3.546 4.120 -0.449 0.000 0.248 393 V C 2.303 178.483 176.094 0.145 0.000 1.053 393 V CA 2.036 64.418 62.300 0.137 0.000 1.027 393 V CB -0.403 31.513 31.823 0.155 0.000 0.646 393 V HN 0.340 nan 8.190 nan 0.000 0.447 394 I N -0.648 120.022 120.570 0.168 0.000 2.252 394 I HA -0.151 3.750 4.170 -0.449 0.000 0.245 394 I C 1.246 177.458 176.117 0.159 0.000 1.102 394 I CA 1.303 62.699 61.300 0.160 0.000 1.385 394 I CB -0.096 37.996 38.000 0.153 0.000 1.064 394 I HN 0.211 nan 8.210 nan 0.000 0.414 395 L N 1.360 122.673 121.223 0.151 0.000 2.873 395 L HA 0.141 4.212 4.340 -0.449 0.000 0.236 395 L C 0.095 177.034 176.870 0.115 0.000 1.375 395 L CA -0.202 54.726 54.840 0.146 0.000 1.239 395 L CB -0.547 41.596 42.059 0.141 0.000 1.603 395 L HN 0.031 nan 8.230 nan 0.000 0.430 396 S N 1.147 116.912 115.700 0.108 0.000 2.439 396 S HA 0.214 4.415 4.470 -0.449 0.000 0.282 396 S C -1.513 173.131 174.600 0.072 0.000 1.170 396 S CA -0.986 57.264 58.200 0.084 0.000 1.054 396 S CB 1.208 64.455 63.200 0.079 0.000 0.956 396 S HN 0.154 nan 8.310 nan 0.000 0.490 397 P HA -0.048 nan 4.420 nan 0.000 0.226 397 P C 0.477 177.798 177.300 0.036 0.000 1.153 397 P CA 0.745 63.873 63.100 0.046 0.000 0.777 397 P CB -0.023 31.700 31.700 0.039 0.000 0.794 398 D N -2.306 118.114 120.400 0.033 0.000 2.388 398 D HA 0.009 4.380 4.640 -0.449 0.000 0.221 398 D C 0.441 176.751 176.300 0.017 0.000 1.133 398 D CA -0.290 53.721 54.000 0.018 0.000 0.831 398 D CB -0.311 40.495 40.800 0.010 0.000 0.962 398 D HN -0.167 nan 8.370 nan 0.000 0.502 399 R N 1.983 122.505 120.500 0.037 0.000 2.679 399 R HA 0.045 4.116 4.340 -0.449 0.000 0.268 399 R C 1.050 177.362 176.300 0.019 0.000 1.044 399 R CA -0.060 56.067 56.100 0.045 0.000 1.105 399 R CB 0.279 30.628 30.300 0.081 0.000 0.989 399 R HN 0.452 nan 8.270 nan 0.000 0.447 400 Q N 2.483 122.275 119.800 -0.013 0.000 2.315 400 Q HA -0.139 3.932 4.340 -0.449 0.000 0.289 400 Q C -0.541 175.455 176.000 -0.005 0.000 1.044 400 Q CA 0.280 55.999 55.803 -0.141 0.000 0.920 400 Q CB 0.147 28.735 28.738 -0.250 0.000 1.214 400 Q HN 0.674 nan 8.270 nan 0.000 0.392 401 Y N -1.460 118.852 120.300 0.019 0.000 4.936 401 Y HA -0.205 4.075 4.550 -0.450 0.000 0.266 401 Y C 0.205 176.111 175.900 0.010 0.000 0.909 401 Y CA 0.099 58.209 58.100 0.015 0.000 1.828 401 Y CB -1.472 36.999 38.460 0.018 0.000 1.283 401 Y HN 0.624 nan 8.280 nan 0.000 0.511 402 I N 1.803 122.449 120.570 0.126 0.000 2.556 402 I HA -0.015 3.885 4.170 -0.449 0.000 0.284 402 I C 1.433 177.584 176.117 0.057 0.000 1.114 402 I CA 0.339 61.687 61.300 0.079 0.000 1.418 402 I CB 1.383 39.416 38.000 0.056 0.000 1.394 402 I HN 0.262 nan 8.210 nan 0.000 0.552 403 K N 2.624 123.050 120.400 0.043 0.000 2.141 403 K HA -0.019 4.031 4.320 -0.449 0.000 0.202 403 K C 0.154 176.765 176.600 0.019 0.000 1.045 403 K CA 0.638 56.944 56.287 0.032 0.000 0.971 403 K CB 0.235 32.751 32.500 0.026 0.000 0.795 403 K HN 0.469 nan 8.250 nan 0.000 0.459 404 D N 0.889 121.296 120.400 0.011 0.000 2.485 404 D HA 0.122 4.493 4.640 -0.449 0.000 0.256 404 D C 0.448 176.753 176.300 0.009 0.000 1.141 404 D CA -0.128 53.876 54.000 0.006 0.000 0.942 404 D CB 0.412 41.210 40.800 -0.002 0.000 1.003 404 D HN -0.021 nan 8.370 nan 0.000 0.507 405 R N 1.360 121.869 120.500 0.014 0.000 2.115 405 R HA -0.105 3.965 4.340 -0.449 0.000 0.226 405 R C 1.595 177.905 176.300 0.018 0.000 1.100 405 R CA 0.774 56.885 56.100 0.019 0.000 0.980 405 R CB 0.141 30.452 30.300 0.018 0.000 0.875 405 R HN 0.286 nan 8.270 nan 0.000 0.445 406 E N 1.895 122.103 120.200 0.014 0.000 2.070 406 E HA -0.205 3.875 4.350 -0.449 0.000 0.197 406 E C 1.855 178.463 176.600 0.014 0.000 1.004 406 E CA 1.983 58.391 56.400 0.013 0.000 0.805 406 E CB -0.262 29.444 29.700 0.010 0.000 0.744 406 E HN 0.274 nan 8.360 nan 0.000 0.451 407 A N 0.196 123.022 122.820 0.009 0.000 1.933 407 A HA -0.108 3.943 4.320 -0.449 0.000 0.218 407 A C 2.527 180.120 177.584 0.015 0.000 1.175 407 A CA 1.673 53.714 52.037 0.006 0.000 0.628 407 A CB -0.654 18.342 19.000 -0.006 0.000 0.814 407 A HN 0.222 nan 8.150 nan 0.000 0.444 408 V N -0.166 119.760 119.914 0.021 0.000 2.379 408 V HA -0.216 3.635 4.120 -0.449 0.000 0.245 408 V C 2.445 178.567 176.094 0.047 0.000 1.044 408 V CA 2.003 64.327 62.300 0.039 0.000 1.036 408 V CB -0.671 31.180 31.823 0.047 0.000 0.664 408 V HN 0.724 nan 8.190 nan 0.000 0.453 409 E N 0.520 120.743 120.200 0.039 0.000 2.118 409 E HA -0.306 3.774 4.350 -0.449 0.000 0.195 409 E C 2.245 178.869 176.600 0.040 0.000 0.992 409 E CA 1.581 58.005 56.400 0.040 0.000 0.804 409 E CB -0.020 29.699 29.700 0.032 0.000 0.741 409 E HN 0.582 nan 8.360 nan 0.000 0.458 410 K N 0.178 120.597 120.400 0.032 0.000 2.217 410 K HA -0.064 3.986 4.320 -0.449 0.000 0.202 410 K C 2.043 178.664 176.600 0.035 0.000 1.051 410 K CA 0.627 56.931 56.287 0.028 0.000 0.952 410 K CB 0.104 32.616 32.500 0.019 0.000 0.736 410 K HN 0.155 nan 8.250 nan 0.000 0.453 411 L N 0.169 121.418 121.223 0.044 0.000 2.209 411 L HA -0.023 4.048 4.340 -0.449 0.000 0.207 411 L C 2.635 179.545 176.870 0.067 0.000 1.094 411 L CA 0.736 55.609 54.840 0.056 0.000 0.790 411 L CB -0.321 41.781 42.059 0.072 0.000 0.932 411 L HN 0.333 nan 8.230 nan 0.000 0.447 412 Q N 0.503 120.345 119.800 0.071 0.000 2.187 412 Q HA -0.174 3.897 4.340 -0.449 0.000 0.199 412 Q C 1.886 177.931 176.000 0.076 0.000 0.957 412 Q CA 1.011 56.863 55.803 0.081 0.000 0.857 412 Q CB 0.249 29.036 28.738 0.081 0.000 0.929 412 Q HN 0.485 nan 8.270 nan 0.000 0.453 413 E N 0.127 120.364 120.200 0.062 0.000 2.049 413 E HA -0.203 3.877 4.350 -0.449 0.000 0.198 413 E C -0.878 175.752 176.600 0.050 0.000 1.007 413 E CA 1.670 58.103 56.400 0.056 0.000 0.809 413 E CB -0.587 29.137 29.700 0.040 0.000 0.749 413 E HN 0.429 nan 8.360 nan 0.000 0.450 414 P HA -0.121 nan 4.420 nan 0.000 0.219 414 P C 1.236 178.562 177.300 0.044 0.000 1.150 414 P CA 1.015 64.135 63.100 0.033 0.000 0.814 414 P CB 0.019 31.736 31.700 0.029 0.000 0.787 415 L N -1.601 119.662 121.223 0.065 0.000 2.093 415 L HA -0.128 3.943 4.340 -0.449 0.000 0.208 415 L C 2.397 179.324 176.870 0.095 0.000 1.085 415 L CA 1.187 56.077 54.840 0.084 0.000 0.755 415 L CB -0.891 41.230 42.059 0.102 0.000 0.904 415 L HN -0.035 nan 8.230 nan 0.000 0.435 416 L N -0.495 120.794 121.223 0.111 0.000 2.056 416 L HA -0.209 3.861 4.340 -0.449 0.000 0.207 416 L C 2.273 179.156 176.870 0.022 0.000 1.078 416 L CA 1.018 55.959 54.840 0.168 0.000 0.749 416 L CB -0.557 41.629 42.059 0.212 0.000 0.901 416 L HN 0.258 nan 8.230 nan 0.000 0.433 417 D N -0.284 120.108 120.400 -0.013 0.000 2.092 417 D HA -0.172 4.198 4.640 -0.449 0.000 0.193 417 D C 2.329 178.560 176.300 -0.114 0.000 0.994 417 D CA 1.261 55.209 54.000 -0.087 0.000 0.828 417 D CB -0.405 40.371 40.800 -0.041 0.000 0.963 417 D HN 0.076 nan 8.370 nan 0.000 0.450 418 V N 1.055 120.942 119.914 -0.045 0.000 2.287 418 V HA -0.227 3.623 4.120 -0.449 0.000 0.248 418 V C 2.511 178.576 176.094 -0.050 0.000 1.053 418 V CA 1.216 63.497 62.300 -0.032 0.000 1.027 418 V CB -0.518 31.319 31.823 0.024 0.000 0.646 418 V HN 0.132 nan 8.190 nan 0.000 0.447 419 L N -0.036 121.182 121.223 -0.008 0.000 2.042 419 L HA -0.236 3.835 4.340 -0.449 0.000 0.210 419 L C 2.500 179.293 176.870 -0.129 0.000 1.076 419 L CA 2.321 57.187 54.840 0.044 0.000 0.749 419 L CB -0.810 41.383 42.059 0.223 0.000 0.893 419 L HN 0.416 nan 8.230 nan 0.000 0.432 420 Q N -0.781 118.683 119.800 -0.560 0.000 2.124 420 Q HA -0.238 3.833 4.340 -0.449 0.000 0.202 420 Q C 2.185 177.961 176.000 -0.373 0.000 0.977 420 Q CA 1.731 56.970 55.803 -0.940 0.000 0.850 420 Q CB -0.016 27.945 28.738 -1.296 0.000 0.901 420 Q HN 0.521 nan 8.270 nan 0.000 0.429 421 K N 0.057 120.303 120.400 -0.257 0.000 2.097 421 K HA -0.102 3.948 4.320 -0.449 0.000 0.205 421 K C 2.108 178.605 176.600 -0.173 0.000 1.050 421 K CA 0.988 57.166 56.287 -0.181 0.000 0.938 421 K CB -0.052 32.358 32.500 -0.151 0.000 0.718 421 K HN 0.302 nan 8.250 nan 0.000 0.442 422 L N 0.433 121.573 121.223 -0.140 0.000 2.141 422 L HA -0.213 3.858 4.340 -0.449 0.000 0.209 422 L C 2.559 179.424 176.870 -0.008 0.000 1.094 422 L CA 0.756 55.520 54.840 -0.127 0.000 0.763 422 L CB -0.499 41.570 42.059 0.016 0.000 0.908 422 L HN 0.306 nan 8.230 nan 0.000 0.437 423 C N 0.167 119.515 119.300 0.079 0.000 2.453 423 C HA -0.130 4.061 4.460 -0.449 0.000 0.277 423 C C 2.778 177.826 174.990 0.098 0.000 1.262 423 C CA 0.602 59.758 59.018 0.231 0.000 1.718 423 C CB -0.611 27.334 27.740 0.341 0.000 2.031 423 C HN 0.455 nan 8.230 nan 0.000 0.480 424 K N 0.821 121.224 120.400 0.003 0.000 2.063 424 K HA -0.110 3.940 4.320 -0.449 0.000 0.208 424 K C 1.786 178.345 176.600 -0.068 0.000 1.048 424 K CA 1.345 57.614 56.287 -0.029 0.000 0.928 424 K CB -0.346 32.118 32.500 -0.060 0.000 0.713 424 K HN 0.509 nan 8.250 nan 0.000 0.442 425 I N 0.499 120.983 120.570 -0.144 0.000 2.226 425 I HA -0.278 3.622 4.170 -0.449 0.000 0.245 425 I C 2.057 178.059 176.117 -0.192 0.000 1.100 425 I CA 1.591 62.753 61.300 -0.230 0.000 1.374 425 I CB -0.322 37.414 38.000 -0.439 0.000 1.057 425 I HN 0.270 nan 8.210 nan 0.000 0.413 426 H N -0.446 118.593 119.070 -0.051 0.000 2.482 426 H HA 0.086 4.373 4.556 -0.448 0.000 0.286 426 H C 0.426 175.695 175.328 -0.097 0.000 1.017 426 H CA 0.431 56.449 56.048 -0.051 0.000 1.322 426 H CB 0.375 30.114 29.762 -0.037 0.000 1.426 426 H HN 0.319 nan 8.280 nan 0.000 0.546 427 Q N 0.542 120.334 119.800 -0.014 0.000 3.484 427 Q HA 0.114 4.185 4.340 -0.449 0.000 0.255 427 Q C -2.126 173.856 176.000 -0.029 0.000 0.909 427 Q CA -1.511 54.249 55.803 -0.072 0.000 0.774 427 Q CB 1.912 30.510 28.738 -0.233 0.000 1.431 427 Q HN 0.261 nan 8.270 nan 0.000 0.423 428 P HA -0.186 nan 4.420 nan 0.000 0.215 428 P C 0.348 177.648 177.300 -0.000 0.000 1.153 428 P CA 1.325 64.419 63.100 -0.011 0.000 0.853 428 P CB 0.503 32.195 31.700 -0.015 0.000 0.788 429 E N -1.055 119.144 120.200 -0.002 0.000 2.445 429 E HA 0.036 4.116 4.350 -0.449 0.000 0.189 429 E C 0.357 176.965 176.600 0.012 0.000 1.069 429 E CA 0.088 56.491 56.400 0.005 0.000 0.871 429 E CB -0.651 29.051 29.700 0.003 0.000 0.991 429 E HN 0.095 nan 8.360 nan 0.000 0.481 430 N N 0.243 118.953 118.700 0.017 0.000 2.791 430 N HA 0.126 4.597 4.740 -0.449 0.000 0.265 430 N C -2.161 173.397 175.510 0.081 0.000 1.580 430 N CA -1.946 51.129 53.050 0.041 0.000 0.809 430 N CB 0.825 39.328 38.487 0.027 0.000 1.178 430 N HN -0.150 nan 8.380 nan 0.000 0.499 431 P HA -0.108 nan 4.420 nan 0.000 0.225 431 P C 0.474 177.841 177.300 0.112 0.000 1.148 431 P CA 0.939 64.088 63.100 0.081 0.000 0.779 431 P CB 0.546 32.278 31.700 0.053 0.000 0.780 432 Q N -1.387 118.480 119.800 0.111 0.000 2.280 432 Q HA -0.027 4.044 4.340 -0.449 0.000 0.202 432 Q C 1.580 177.659 176.000 0.132 0.000 0.903 432 Q CA 0.060 55.925 55.803 0.105 0.000 0.948 432 Q CB -0.420 28.358 28.738 0.067 0.000 1.058 432 Q HN 0.448 nan 8.270 nan 0.000 0.493 433 H N -0.025 119.093 119.070 0.079 0.000 2.326 433 H HA -0.143 4.144 4.556 -0.449 0.000 0.301 433 H C 1.560 176.958 175.328 0.118 0.000 1.081 433 H CA 1.638 57.735 56.048 0.081 0.000 1.334 433 H CB -0.149 29.663 29.762 0.082 0.000 1.385 433 H HN 0.196 nan 8.280 nan 0.000 0.504 434 F N 1.020 120.956 119.950 -0.023 0.000 2.120 434 F HA -0.230 4.028 4.527 -0.449 0.000 0.300 434 F C 2.481 178.227 175.800 -0.090 0.000 1.095 434 F CA 1.677 59.631 58.000 -0.076 0.000 1.249 434 F CB -1.065 37.933 39.000 -0.003 0.000 0.995 434 F HN 0.289 nan 8.300 nan 0.000 0.480 435 A N -0.764 121.992 122.820 -0.106 0.000 1.902 435 A HA -0.207 3.844 4.320 -0.449 0.000 0.217 435 A C 2.415 179.887 177.584 -0.188 0.000 1.181 435 A CA 1.693 53.621 52.037 -0.182 0.000 0.623 435 A CB -1.656 17.318 19.000 -0.044 0.000 0.818 435 A HN 0.549 nan 8.150 nan 0.000 0.443 436 C N -0.613 118.601 119.300 -0.143 0.000 2.413 436 C HA -0.103 4.088 4.460 -0.449 0.000 0.277 436 C C 2.626 177.497 174.990 -0.197 0.000 1.265 436 C CA 1.062 59.998 59.018 -0.137 0.000 1.752 436 C CB -1.515 26.166 27.740 -0.098 0.000 1.998 436 C HN 0.616 nan 8.230 nan 0.000 0.489 437 L N 0.037 121.075 121.223 -0.308 0.000 2.056 437 L HA -0.129 3.942 4.340 -0.449 0.000 0.207 437 L C 2.537 179.268 176.870 -0.231 0.000 1.078 437 L CA 1.332 56.004 54.840 -0.280 0.000 0.749 437 L CB -0.623 41.251 42.059 -0.308 0.000 0.901 437 L HN 0.392 nan 8.230 nan 0.000 0.433 438 L N -0.416 120.607 121.223 -0.334 0.000 2.131 438 L HA -0.146 3.925 4.340 -0.449 0.000 0.210 438 L C 2.649 179.438 176.870 -0.135 0.000 1.092 438 L CA 1.258 55.940 54.840 -0.264 0.000 0.759 438 L CB -1.194 40.658 42.059 -0.346 0.000 0.903 438 L HN 0.332 nan 8.230 nan 0.000 0.435 439 G N -0.148 108.581 108.800 -0.119 0.000 2.418 439 G HA2 -0.220 3.471 3.960 -0.449 0.000 0.217 439 G HA3 -0.220 3.471 3.960 -0.449 0.000 0.217 439 G C 1.722 176.622 174.900 0.000 0.000 1.158 439 G CA 0.224 45.291 45.100 -0.055 0.000 0.771 439 G HN 0.175 nan 8.290 nan 0.000 0.545 440 R N 0.168 120.678 120.500 0.016 0.000 2.115 440 R HA 0.143 4.214 4.340 -0.449 0.000 0.230 440 R C 2.601 179.010 176.300 0.182 0.000 1.111 440 R CA 0.325 56.513 56.100 0.147 0.000 0.976 440 R CB -0.988 29.379 30.300 0.112 0.000 0.870 440 R HN 0.398 nan 8.270 nan 0.000 0.445 441 L N 0.355 121.620 121.223 0.070 0.000 2.131 441 L HA -0.160 3.911 4.340 -0.449 0.000 0.210 441 L C 2.145 179.034 176.870 0.031 0.000 1.092 441 L CA 1.437 56.310 54.840 0.055 0.000 0.759 441 L CB -0.693 41.370 42.059 0.006 0.000 0.903 441 L HN 0.181 nan 8.230 nan 0.000 0.435 442 T N -1.091 113.470 114.554 0.012 0.000 2.737 442 T HA -0.237 3.843 4.350 -0.449 0.000 0.265 442 T C 1.776 176.465 174.700 -0.019 0.000 1.038 442 T CA 1.463 63.557 62.100 -0.010 0.000 1.144 442 T CB -0.114 68.741 68.868 -0.021 0.000 0.866 442 T HN 0.363 nan 8.240 nan 0.000 0.434 443 E N 0.396 120.608 120.200 0.019 0.000 2.110 443 E HA -0.128 3.953 4.350 -0.449 0.000 0.193 443 E C 2.121 178.646 176.600 -0.125 0.000 0.988 443 E CA 0.645 57.040 56.400 -0.009 0.000 0.804 443 E CB -0.154 29.647 29.700 0.168 0.000 0.745 443 E HN 0.230 nan 8.360 nan 0.000 0.458 444 L N 1.370 122.538 121.223 -0.090 0.000 2.046 444 L HA -0.145 3.926 4.340 -0.449 0.000 0.208 444 L C 2.165 179.030 176.870 -0.009 0.000 1.077 444 L CA 1.687 56.423 54.840 -0.174 0.000 0.747 444 L CB -0.286 41.743 42.059 -0.050 0.000 0.896 444 L HN 0.024 nan 8.230 nan 0.000 0.432 445 R N -0.856 119.632 120.500 -0.021 0.000 2.193 445 R HA -0.105 3.965 4.340 -0.449 0.000 0.229 445 R C 2.014 178.287 176.300 -0.046 0.000 1.110 445 R CA 1.483 57.578 56.100 -0.007 0.000 0.988 445 R CB -0.739 29.555 30.300 -0.011 0.000 0.871 445 R HN 0.669 nan 8.270 nan 0.000 0.458 446 T N -1.967 112.499 114.554 -0.147 0.000 3.007 446 T HA -0.089 3.992 4.350 -0.449 0.000 0.270 446 T C 1.509 176.093 174.700 -0.192 0.000 1.107 446 T CA 0.823 62.801 62.100 -0.203 0.000 1.118 446 T CB -0.288 68.398 68.868 -0.303 0.000 0.889 446 T HN 0.066 nan 8.240 nan 0.000 0.506 447 F N 2.096 121.964 119.950 -0.136 0.000 2.558 447 F HA 0.205 4.465 4.527 -0.445 0.000 0.298 447 F C 2.314 178.095 175.800 -0.032 0.000 1.119 447 F CA -0.007 57.869 58.000 -0.207 0.000 1.451 447 F CB -0.551 38.014 39.000 -0.726 0.000 1.091 447 F HN 0.149 nan 8.300 nan 0.000 0.563 448 N N -0.292 118.485 118.700 0.127 0.000 2.104 448 N HA -0.247 4.224 4.740 -0.449 0.000 0.190 448 N C 1.852 177.409 175.510 0.079 0.000 1.024 448 N CA 1.676 54.789 53.050 0.105 0.000 0.853 448 N CB -0.661 37.871 38.487 0.075 0.000 1.008 448 N HN 0.371 nan 8.380 nan 0.000 0.424 449 H N 0.785 119.815 119.070 -0.066 0.000 2.299 449 H HA -0.011 4.278 4.556 -0.445 0.000 0.302 449 H C 1.985 177.196 175.328 -0.195 0.000 1.078 449 H CA 1.680 57.636 56.048 -0.153 0.000 1.323 449 H CB -0.353 29.270 29.762 -0.232 0.000 1.381 449 H HN 0.270 nan 8.280 nan 0.000 0.498 450 H N -0.922 117.948 119.070 -0.333 0.000 2.321 450 H HA -0.197 4.089 4.556 -0.450 0.000 0.295 450 H C 2.253 177.353 175.328 -0.380 0.000 1.102 450 H CA 2.017 57.832 56.048 -0.388 0.000 1.266 450 H CB -0.591 29.046 29.762 -0.208 0.000 1.363 450 H HN 0.555 nan 8.280 nan 0.000 0.492 451 H N 0.380 119.369 119.070 -0.136 0.000 2.389 451 H HA 0.001 4.278 4.556 -0.465 0.000 0.299 451 H C 2.233 177.340 175.328 -0.367 0.000 1.081 451 H CA 1.450 57.363 56.048 -0.226 0.000 1.345 451 H CB -0.081 29.602 29.762 -0.132 0.000 1.393 451 H HN 0.355 nan 8.280 nan 0.000 0.520 452 A N 0.558 123.236 122.820 -0.238 0.000 1.865 452 A HA -0.247 3.804 4.320 -0.449 0.000 0.217 452 A C 2.304 179.660 177.584 -0.381 0.000 1.191 452 A CA 1.944 53.832 52.037 -0.249 0.000 0.623 452 A CB -0.752 18.176 19.000 -0.119 0.000 0.826 452 A HN 0.647 nan 8.150 nan 0.000 0.444 453 E N -0.745 119.156 120.200 -0.500 0.000 2.070 453 E HA -0.240 3.841 4.350 -0.449 0.000 0.197 453 E C 2.138 178.344 176.600 -0.658 0.000 1.004 453 E CA 1.766 57.854 56.400 -0.520 0.000 0.805 453 E CB -0.221 29.114 29.700 -0.608 0.000 0.744 453 E HN 0.695 nan 8.360 nan 0.000 0.451 454 M N 0.135 119.146 119.600 -0.981 0.000 2.065 454 M HA -0.222 3.989 4.480 -0.449 0.000 0.259 454 M C 2.420 177.772 176.300 -1.579 0.000 1.069 454 M CA 1.447 55.782 55.300 -1.609 0.000 1.110 454 M CB -0.351 31.074 32.600 -1.958 0.000 1.328 454 M HN 0.178 nan 8.290 nan 0.000 0.405 455 L N -0.568 120.110 121.223 -0.909 0.000 2.131 455 L HA -0.209 3.862 4.340 -0.449 0.000 0.210 455 L C 2.767 179.622 176.870 -0.025 0.000 1.092 455 L CA 0.751 55.501 54.840 -0.151 0.000 0.759 455 L CB -0.486 41.487 42.059 -0.144 0.000 0.903 455 L HN 0.414 nan 8.230 nan 0.000 0.435 456 M N -0.734 118.758 119.600 -0.180 0.000 2.084 456 M HA -0.248 3.963 4.480 -0.449 0.000 0.259 456 M C 2.695 178.973 176.300 -0.037 0.000 1.072 456 M CA 2.210 57.462 55.300 -0.080 0.000 1.107 456 M CB -0.876 31.650 32.600 -0.124 0.000 1.299 456 M HN 0.310 nan 8.290 nan 0.000 0.413 457 S N -0.127 115.486 115.700 -0.144 0.000 2.359 457 S HA -0.192 4.009 4.470 -0.449 0.000 0.224 457 S C 1.727 176.373 174.600 0.077 0.000 1.035 457 S CA 1.382 59.536 58.200 -0.077 0.000 1.018 457 S CB -0.389 62.718 63.200 -0.155 0.000 0.876 457 S HN 0.486 nan 8.310 nan 0.000 0.448 458 W N 1.658 123.040 121.300 0.136 0.000 2.321 458 W HA 0.005 4.477 4.660 -0.314 0.000 0.306 458 W C 2.831 179.445 176.519 0.159 0.000 1.217 458 W CA 0.919 58.438 57.345 0.290 0.000 1.257 458 W CB -1.172 28.653 29.460 0.610 0.000 1.145 458 W HN 0.425 nan 8.180 nan 0.000 0.509 459 R N 0.083 120.837 120.500 0.424 0.000 2.193 459 R HA -0.031 4.040 4.340 -0.449 0.000 0.213 459 R C 1.962 178.348 176.300 0.142 0.000 1.055 459 R CA 0.744 57.034 56.100 0.317 0.000 0.995 459 R CB -0.146 30.340 30.300 0.310 0.000 0.893 459 R HN -0.049 nan 8.270 nan 0.000 0.459 460 V N 1.499 121.466 119.914 0.090 0.000 2.358 460 V HA -0.181 3.669 4.120 -0.449 0.000 0.246 460 V C 1.297 177.384 176.094 -0.011 0.000 1.047 460 V CA 1.519 63.838 62.300 0.032 0.000 1.035 460 V CB -0.354 31.477 31.823 0.014 0.000 0.658 460 V HN 0.370 nan 8.190 nan 0.000 0.452 461 N N 0.131 118.795 118.700 -0.059 0.000 2.501 461 N HA -0.029 4.441 4.740 -0.449 0.000 0.195 461 N C 0.350 175.743 175.510 -0.195 0.000 1.213 461 N CA 0.480 53.434 53.050 -0.161 0.000 0.864 461 N CB -0.385 37.929 38.487 -0.289 0.000 0.999 461 N HN 0.452 nan 8.380 nan 0.000 0.454 462 D N -0.514 119.837 120.400 -0.081 0.000 2.705 462 D HA -0.205 4.165 4.640 -0.449 0.000 0.240 462 D C 0.562 176.820 176.300 -0.071 0.000 1.137 462 D CA 0.508 54.486 54.000 -0.036 0.000 0.677 462 D CB -1.627 39.153 40.800 -0.035 0.000 1.049 462 D HN 0.502 nan 8.370 nan 0.000 0.427 463 H N 0.464 119.472 119.070 -0.102 0.000 2.524 463 H HA 0.052 4.373 4.556 -0.391 0.000 0.282 463 H C 0.770 175.813 175.328 -0.474 0.000 1.016 463 H CA 1.073 56.910 56.048 -0.351 0.000 1.270 463 H CB 0.253 29.698 29.762 -0.529 0.000 1.394 463 H HN 0.207 nan 8.280 nan 0.000 0.568 464 K N -0.834 119.456 120.400 -0.183 0.000 5.366 464 K HA -0.241 3.810 4.320 -0.449 0.000 0.571 464 K C -1.410 174.897 176.600 -0.488 0.000 2.580 464 K CA 1.059 57.257 56.287 -0.150 0.000 2.030 464 K CB -0.299 32.167 32.500 -0.057 0.000 2.463 464 K HN 0.094 nan 8.250 nan 0.000 0.189 465 F N -1.053 118.977 119.950 0.132 0.000 2.645 465 F HA 0.222 4.462 4.527 -0.478 0.000 0.310 465 F C 0.596 176.416 175.800 0.034 0.000 1.102 465 F CA -0.573 57.486 58.000 0.099 0.000 0.952 465 F CB 1.567 40.652 39.000 0.141 0.000 1.326 465 F HN 0.601 nan 8.300 nan 0.000 0.456 466 T N -1.086 113.578 114.554 0.183 0.000 2.932 466 T HA 0.152 4.233 4.350 -0.449 0.000 0.312 466 T C -2.120 172.614 174.700 0.057 0.000 1.071 466 T CA -1.076 61.064 62.100 0.067 0.000 1.128 466 T CB 0.987 69.852 68.868 -0.005 0.000 0.984 466 T HN 0.290 nan 8.240 nan 0.000 0.549 467 P HA -0.072 nan 4.420 nan 0.000 0.216 467 P C 1.662 178.951 177.300 -0.019 0.000 1.150 467 P CA 0.311 63.423 63.100 0.021 0.000 0.837 467 P CB -0.052 31.656 31.700 0.013 0.000 0.786 468 L N -0.954 120.236 121.223 -0.054 0.000 2.046 468 L HA -0.142 3.929 4.340 -0.449 0.000 0.208 468 L C 2.148 178.909 176.870 -0.182 0.000 1.077 468 L CA 1.831 56.611 54.840 -0.101 0.000 0.747 468 L CB -1.311 40.680 42.059 -0.114 0.000 0.896 468 L HN -0.107 nan 8.230 nan 0.000 0.432 469 L N -1.701 119.373 121.223 -0.249 0.000 2.056 469 L HA -0.256 3.814 4.340 -0.449 0.000 0.207 469 L C 2.633 179.350 176.870 -0.256 0.000 1.078 469 L CA 1.281 55.827 54.840 -0.490 0.000 0.749 469 L CB -0.815 40.909 42.059 -0.559 0.000 0.901 469 L HN 0.391 nan 8.230 nan 0.000 0.433 470 C N 0.025 119.285 119.300 -0.067 0.000 2.413 470 C HA -0.187 4.004 4.460 -0.449 0.000 0.276 470 C C 2.800 177.807 174.990 0.028 0.000 1.248 470 C CA 1.291 60.324 59.018 0.025 0.000 1.742 470 C CB -0.558 27.231 27.740 0.081 0.000 2.017 470 C HN 0.547 nan 8.230 nan 0.000 0.481 471 E N 0.937 121.132 120.200 -0.009 0.000 2.028 471 E HA -0.104 3.976 4.350 -0.449 0.000 0.190 471 E C 1.846 178.458 176.600 0.021 0.000 0.984 471 E CA 1.175 57.579 56.400 0.007 0.000 0.800 471 E CB -0.633 29.061 29.700 -0.010 0.000 0.758 471 E HN 0.593 nan 8.360 nan 0.000 0.448 472 I N -0.614 119.932 120.570 -0.040 0.000 2.394 472 I HA -0.157 3.744 4.170 -0.449 0.000 0.251 472 I C 0.750 176.995 176.117 0.214 0.000 1.136 472 I CA 0.816 62.121 61.300 0.008 0.000 1.425 472 I CB 0.069 38.005 38.000 -0.106 0.000 1.079 472 I HN 0.210 nan 8.210 nan 0.000 0.425 473 W N 1.034 122.352 121.300 0.031 0.000 3.330 473 W HA 0.218 4.575 4.660 -0.505 0.000 0.348 473 W C 0.343 176.884 176.519 0.037 0.000 1.205 473 W CA -0.570 56.806 57.345 0.052 0.000 1.841 473 W CB -1.043 28.448 29.460 0.052 0.000 1.084 473 W HN 0.104 nan 8.180 nan 0.000 0.665 474 D N 0.052 120.586 120.400 0.223 0.000 2.689 474 D HA -0.176 4.195 4.640 -0.449 0.000 0.237 474 D C 0.088 176.465 176.300 0.128 0.000 1.148 474 D CA 0.849 54.938 54.000 0.149 0.000 0.656 474 D CB -1.046 39.842 40.800 0.146 0.000 1.050 474 D HN 0.099 nan 8.370 nan 0.000 0.426 475 V N 0.000 119.987 119.914 0.122 0.000 2.409 475 V HA 0.000 3.851 4.120 -0.449 0.000 0.244 475 V CA 0.000 62.362 62.300 0.103 0.000 1.235 475 V CB 0.000 31.864 31.823 0.069 0.000 1.184 475 V HN 0.000 nan 8.190 nan 0.000 0.556