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 1h3v_1_B DATA FIRST_RESID 238 DATA SEQUENCE PSVFLFPPKP KDTLMISRTP EVTcVVVDVS HEDPQVKFNW YVDGVQVHNA DATA SEQUENCE KTKPREQQYN STYRVVSVLT VLHQNWLDGK EYKcKVSNKA LPAPIEKTIS DATA SEQUENCE KAKGQPREPQ VYTLPPSREE MTKNQVSLTc LVKGFYPSDI AVEWESNGQP DATA SEQUENCE ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW QQGNVFScSV MHEALHNHYT DATA SEQUENCE QKSLSLS 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 238 P HA 0.000 nan 4.420 nan 0.000 0.216 238 P C 0.000 177.215 177.300 -0.142 0.000 1.155 238 P CA 0.000 63.052 63.100 -0.080 0.000 0.800 238 P CB 0.000 31.660 31.700 -0.066 0.000 0.726 239 S N 0.570 116.141 115.700 -0.216 0.000 2.570 239 S HA 0.791 5.267 4.470 0.010 0.000 0.286 239 S C -0.614 173.664 174.600 -0.537 0.000 1.099 239 S CA -0.466 57.505 58.200 -0.381 0.000 0.913 239 S CB 1.808 64.723 63.200 -0.474 0.000 1.085 239 S HN 0.236 nan 8.310 nan 0.000 0.480 240 V N 3.449 123.023 119.914 -0.567 0.000 2.630 240 V HA 0.648 4.773 4.120 0.010 0.000 0.305 240 V C -1.137 174.609 176.094 -0.580 0.000 1.046 240 V CA -0.487 61.549 62.300 -0.440 0.000 0.934 240 V CB 1.264 32.943 31.823 -0.240 0.000 1.003 240 V HN 0.857 nan 8.190 nan 0.000 0.451 241 F N 3.455 123.406 119.950 0.000 0.000 2.617 241 F HA 0.523 5.056 4.527 0.010 0.000 0.325 241 F C -0.370 175.215 175.800 -0.358 0.000 1.179 241 F CA -0.550 57.352 58.000 -0.163 0.000 0.965 241 F CB 1.719 40.733 39.000 0.024 0.000 1.232 241 F HN 0.217 nan 8.300 nan 0.000 0.461 242 L N 3.981 125.017 121.223 -0.313 0.000 2.307 242 L HA 0.546 4.892 4.340 0.010 0.000 0.282 242 L C -1.158 175.306 176.870 -0.676 0.000 1.051 242 L CA -0.486 54.187 54.840 -0.279 0.000 0.804 242 L CB 1.071 43.085 42.059 -0.074 0.000 1.197 242 L HN 0.436 nan 8.230 nan 0.000 0.431 243 F N 4.168 124.192 119.950 0.124 0.000 2.540 243 F HA 0.538 5.071 4.527 0.010 0.000 0.317 243 F C -2.065 173.715 175.800 -0.033 0.000 1.104 243 F CA -2.141 55.888 58.000 0.048 0.000 0.913 243 F CB 1.463 40.479 39.000 0.027 0.000 1.170 243 F HN 0.278 nan 8.300 nan 0.000 0.450 244 P HA 0.299 nan 4.420 nan 0.000 0.278 244 P C -2.773 174.332 177.300 -0.325 0.000 1.266 244 P CA -1.720 61.235 63.100 -0.243 0.000 0.807 244 P CB 0.861 32.551 31.700 -0.018 0.000 1.094 245 P HA 0.175 nan 4.420 nan 0.000 0.276 245 P C -0.361 176.749 177.300 -0.318 0.000 1.244 245 P CA -0.337 62.473 63.100 -0.484 0.000 0.801 245 P CB 0.528 31.824 31.700 -0.674 0.000 1.006 246 K N 2.159 122.433 120.400 -0.210 0.000 2.489 246 K HA 0.034 4.360 4.320 0.010 0.000 0.278 246 K C -1.687 174.840 176.600 -0.121 0.000 1.000 246 K CA -1.170 55.042 56.287 -0.126 0.000 1.012 246 K CB -0.600 31.843 32.500 -0.095 0.000 0.903 246 K HN 0.281 nan 8.250 nan 0.000 0.485 247 P HA -0.219 nan 4.420 nan 0.000 0.216 247 P C 1.299 178.568 177.300 -0.053 0.000 1.153 247 P CA 1.457 64.531 63.100 -0.043 0.000 0.858 247 P CB 0.224 31.911 31.700 -0.022 0.000 0.789 248 K N -0.060 120.317 120.400 -0.038 0.000 2.009 248 K HA -0.217 4.109 4.320 0.010 0.000 0.210 248 K C 1.612 178.204 176.600 -0.012 0.000 1.049 248 K CA 2.131 58.411 56.287 -0.011 0.000 0.929 248 K CB -0.676 31.825 32.500 0.002 0.000 0.714 248 K HN -0.059 nan 8.250 nan 0.000 0.440 249 D N -0.274 120.092 120.400 -0.058 0.000 2.190 249 D HA -0.161 4.485 4.640 0.010 0.000 0.200 249 D C 1.775 178.009 176.300 -0.111 0.000 0.992 249 D CA 1.982 55.929 54.000 -0.088 0.000 0.854 249 D CB -0.165 40.533 40.800 -0.169 0.000 0.936 249 D HN 0.545 nan 8.370 nan 0.000 0.462 250 T N -2.441 112.043 114.554 -0.118 0.000 3.067 250 T HA 0.076 4.432 4.350 0.010 0.000 0.257 250 T C 1.789 176.559 174.700 0.115 0.000 1.105 250 T CA 0.152 62.206 62.100 -0.076 0.000 1.104 250 T CB -0.149 68.696 68.868 -0.037 0.000 0.925 250 T HN 0.129 nan 8.240 nan 0.000 0.498 251 L N -0.514 120.756 121.223 0.078 0.000 2.592 251 L HA 0.478 4.824 4.340 0.010 0.000 0.227 251 L C 0.654 177.701 176.870 0.295 0.000 1.127 251 L CA 0.180 55.099 54.840 0.133 0.000 0.884 251 L CB -0.209 41.812 42.059 -0.063 0.000 1.065 251 L HN 0.248 nan 8.230 nan 0.000 0.457 252 M N 0.614 120.348 119.600 0.222 0.000 2.093 252 M HA 0.245 4.731 4.480 0.010 0.000 0.297 252 M C 1.078 177.461 176.300 0.137 0.000 0.938 252 M CA -0.288 55.100 55.300 0.146 0.000 0.920 252 M CB 2.313 34.964 32.600 0.086 0.000 1.517 252 M HN 0.034 nan 8.290 nan 0.000 0.427 253 I N -0.679 119.866 120.570 -0.042 0.000 2.423 253 I HA -0.196 3.980 4.170 0.010 0.000 0.254 253 I C 1.894 177.916 176.117 -0.159 0.000 1.151 253 I CA 1.540 62.622 61.300 -0.364 0.000 1.421 253 I CB -0.699 37.094 38.000 -0.344 0.000 1.079 253 I HN 0.690 nan 8.210 nan 0.000 0.431 254 S N 1.975 117.645 115.700 -0.051 0.000 2.419 254 S HA -0.124 4.352 4.470 0.010 0.000 0.235 254 S C 1.096 175.711 174.600 0.025 0.000 1.019 254 S CA 0.497 58.683 58.200 -0.024 0.000 0.982 254 S CB -0.652 62.532 63.200 -0.027 0.000 0.789 254 S HN 0.657 nan 8.310 nan 0.000 0.490 255 R N 1.293 121.846 120.500 0.089 0.000 2.758 255 R HA 0.572 4.918 4.340 0.010 0.000 0.265 255 R C -0.847 175.548 176.300 0.158 0.000 1.016 255 R CA -0.657 55.496 56.100 0.088 0.000 1.040 255 R CB 0.316 30.643 30.300 0.045 0.000 1.152 255 R HN 0.121 nan 8.270 nan 0.000 0.503 256 T N -0.506 114.072 114.554 0.040 0.000 2.781 256 T HA 0.366 4.722 4.350 0.010 0.000 0.305 256 T C -2.391 172.220 174.700 -0.148 0.000 1.001 256 T CA -2.225 59.861 62.100 -0.023 0.000 0.950 256 T CB 1.018 69.869 68.868 -0.029 0.000 0.955 256 T HN 0.324 nan 8.240 nan 0.000 0.471 257 P HA 0.377 nan 4.420 nan 0.000 0.274 257 P C -0.435 176.670 177.300 -0.326 0.000 1.237 257 P CA -0.367 62.514 63.100 -0.364 0.000 0.793 257 P CB 0.498 31.875 31.700 -0.537 0.000 0.977 258 E N -0.716 119.278 120.200 -0.343 0.000 2.375 258 E HA 0.493 4.848 4.350 0.010 0.000 0.280 258 E C -1.738 174.670 176.600 -0.321 0.000 0.972 258 E CA -1.041 55.173 56.400 -0.310 0.000 0.782 258 E CB 1.106 30.668 29.700 -0.230 0.000 1.229 258 E HN -0.024 nan 8.360 nan 0.000 0.439 259 V N 1.707 121.446 119.914 -0.292 0.000 2.417 259 V HA 0.499 4.625 4.120 0.010 0.000 0.291 259 V C 0.188 176.314 176.094 0.053 0.000 1.024 259 V CA -0.314 61.899 62.300 -0.144 0.000 0.861 259 V CB 1.338 33.105 31.823 -0.094 0.000 0.985 259 V HN 0.861 nan 8.190 nan 0.000 0.436 260 T N 0.846 115.523 114.554 0.205 0.000 2.895 260 T HA 0.421 4.777 4.350 0.010 0.000 0.283 260 T C -0.415 174.611 174.700 0.542 0.000 1.014 260 T CA -0.639 61.653 62.100 0.321 0.000 1.037 260 T CB 1.465 70.455 68.868 0.202 0.000 1.006 260 T HN 0.675 nan 8.240 nan 0.000 0.468 261 c N 4.479 123.426 118.600 0.578 0.000 2.357 261 c HA 0.597 5.173 4.570 0.010 0.000 0.300 261 c C -0.046 174.332 174.090 0.480 0.000 1.074 261 c CA -0.487 56.133 56.329 0.486 0.000 1.566 261 c CB -1.611 41.158 42.510 0.432 0.000 1.791 261 c HN 0.841 nan 8.230 nan 0.000 0.415 262 V N 6.074 126.276 119.914 0.479 0.000 2.530 262 V HA 0.334 4.459 4.120 0.010 0.000 0.282 262 V C 0.202 176.466 176.094 0.283 0.000 1.048 262 V CA 0.120 62.668 62.300 0.413 0.000 0.997 262 V CB 1.492 33.625 31.823 0.516 0.000 0.987 262 V HN 0.593 nan 8.190 nan 0.000 0.477 263 V N 6.222 126.265 119.914 0.216 0.000 2.448 263 V HA 0.538 4.664 4.120 0.010 0.000 0.295 263 V C -0.062 176.040 176.094 0.014 0.000 1.025 263 V CA -0.474 61.853 62.300 0.044 0.000 0.859 263 V CB 1.724 33.566 31.823 0.032 0.000 0.988 263 V HN 0.643 nan 8.190 nan 0.000 0.431 264 V N 1.938 121.803 119.914 -0.081 0.000 3.096 264 V HA 0.585 4.711 4.120 0.010 0.000 0.319 264 V C -0.035 176.036 176.094 -0.038 0.000 1.103 264 V CA -0.929 61.342 62.300 -0.048 0.000 1.016 264 V CB 1.547 33.358 31.823 -0.020 0.000 1.090 264 V HN 0.871 nan 8.190 nan 0.000 0.449 265 D N 0.275 120.672 120.400 -0.005 0.000 2.735 265 D HA -0.132 4.514 4.640 0.010 0.000 0.235 265 D C -0.403 175.920 176.300 0.038 0.000 1.175 265 D CA 0.576 54.584 54.000 0.013 0.000 0.683 265 D CB -0.886 39.908 40.800 -0.010 0.000 1.008 265 D HN 0.362 nan 8.370 nan 0.000 0.416 266 V N 0.950 120.931 119.914 0.113 0.000 2.304 266 V HA 0.235 4.361 4.120 0.010 0.000 0.269 266 V C 0.957 177.188 176.094 0.228 0.000 1.036 266 V CA -0.590 61.806 62.300 0.161 0.000 0.840 266 V CB 1.616 33.571 31.823 0.221 0.000 1.036 266 V HN 0.342 nan 8.190 nan 0.000 0.466 267 S N 3.283 119.068 115.700 0.142 0.000 2.580 267 S HA 0.073 4.549 4.470 0.010 0.000 0.266 267 S C 1.246 176.003 174.600 0.262 0.000 1.354 267 S CA 0.055 58.331 58.200 0.127 0.000 1.008 267 S CB 0.281 63.510 63.200 0.049 0.000 0.898 267 S HN 0.822 nan 8.310 nan 0.000 0.555 268 H N 1.093 120.163 119.070 -0.000 0.000 2.502 268 H HA 0.058 4.620 4.556 0.010 0.000 0.283 268 H C 1.356 176.713 175.328 0.048 0.000 1.015 268 H CA 0.804 56.863 56.048 0.019 0.000 1.298 268 H CB 0.246 29.978 29.762 -0.050 0.000 1.411 268 H HN 0.710 nan 8.280 nan 0.000 0.556 269 E N 1.344 121.635 120.200 0.151 0.000 2.515 269 E HA -0.075 4.281 4.350 0.010 0.000 0.201 269 E C -0.459 176.188 176.600 0.078 0.000 1.071 269 E CA 0.561 57.014 56.400 0.089 0.000 0.880 269 E CB 0.067 29.796 29.700 0.048 0.000 0.828 269 E HN 0.639 nan 8.360 nan 0.000 0.540 270 D N -2.041 118.420 120.400 0.102 0.000 3.018 270 D HA -0.010 4.636 4.640 0.010 0.000 0.188 270 D C -2.594 173.767 176.300 0.101 0.000 1.300 270 D CA -0.928 53.119 54.000 0.078 0.000 1.411 270 D CB -0.418 40.408 40.800 0.045 0.000 1.234 270 D HN -0.164 nan 8.370 nan 0.000 0.695 271 P HA 0.033 nan 4.420 nan 0.000 0.240 271 P C 0.320 177.644 177.300 0.041 0.000 1.190 271 P CA 0.279 63.472 63.100 0.155 0.000 0.781 271 P CB 0.420 32.271 31.700 0.253 0.000 0.931 272 Q N 0.845 120.662 119.800 0.028 0.000 2.244 272 Q HA 0.140 4.486 4.340 0.010 0.000 0.278 272 Q C -0.505 175.487 176.000 -0.014 0.000 1.093 272 Q CA 0.309 56.116 55.803 0.006 0.000 0.916 272 Q CB -0.162 28.582 28.738 0.010 0.000 1.159 272 Q HN -0.031 nan 8.270 nan 0.000 0.384 273 V N 4.249 124.150 119.914 -0.021 0.000 2.487 273 V HA 0.397 4.523 4.120 0.010 0.000 0.298 273 V C -0.038 176.017 176.094 -0.065 0.000 1.028 273 V CA -0.949 61.295 62.300 -0.095 0.000 0.860 273 V CB 1.947 33.679 31.823 -0.151 0.000 0.991 273 V HN 0.549 nan 8.190 nan 0.000 0.427 274 K N 4.435 124.763 120.400 -0.119 0.000 2.293 274 K HA 0.565 4.890 4.320 0.010 0.000 0.267 274 K C -1.379 175.170 176.600 -0.084 0.000 1.010 274 K CA -0.405 55.871 56.287 -0.018 0.000 0.875 274 K CB 0.776 33.273 32.500 -0.005 0.000 1.106 274 K HN 0.440 nan 8.250 nan 0.000 0.450 275 F N 1.972 121.963 119.950 0.070 0.000 2.378 275 F HA 0.398 4.930 4.527 0.010 0.000 0.325 275 F C 0.649 176.516 175.800 0.112 0.000 1.097 275 F CA -0.392 57.661 58.000 0.090 0.000 1.079 275 F CB 1.187 40.341 39.000 0.258 0.000 1.240 275 F HN 0.479 nan 8.300 nan 0.000 0.519 276 N N 1.277 120.121 118.700 0.240 0.000 2.455 276 N HA 0.172 4.918 4.740 0.010 0.000 0.285 276 N C -2.176 173.402 175.510 0.113 0.000 1.080 276 N CA -0.525 52.651 53.050 0.210 0.000 0.932 276 N CB 1.864 40.490 38.487 0.232 0.000 1.610 276 N HN 0.491 nan 8.380 nan 0.000 0.493 277 W N 2.412 123.732 121.300 0.033 0.000 2.538 277 W HA 0.434 5.099 4.660 0.010 0.000 0.322 277 W C -0.807 175.643 176.519 -0.115 0.000 1.028 277 W CA -0.473 56.923 57.345 0.085 0.000 1.228 277 W CB 0.746 30.263 29.460 0.095 0.000 1.356 277 W HN 0.345 nan 8.180 nan 0.000 0.452 278 Y N 2.757 123.196 120.300 0.231 0.000 2.334 278 Y HA 0.434 4.989 4.550 0.010 0.000 0.336 278 Y C 0.337 176.292 175.900 0.092 0.000 0.960 278 Y CA -1.801 56.380 58.100 0.134 0.000 1.164 278 Y CB 1.164 39.664 38.460 0.066 0.000 1.155 278 Y HN 0.199 nan 8.280 nan 0.000 0.478 279 V N 0.121 120.106 119.914 0.118 0.000 2.304 279 V HA 0.399 4.525 4.120 0.010 0.000 0.262 279 V C -0.205 175.828 176.094 -0.102 0.000 1.061 279 V CA -0.905 61.330 62.300 -0.108 0.000 0.872 279 V CB 0.592 32.322 31.823 -0.155 0.000 1.077 279 V HN 0.872 nan 8.190 nan 0.000 0.480 280 D N 3.796 124.132 120.400 -0.108 0.000 2.835 280 D HA -0.093 4.553 4.640 0.010 0.000 0.230 280 D C 1.330 177.638 176.300 0.014 0.000 1.130 280 D CA 2.243 56.208 54.000 -0.057 0.000 0.738 280 D CB -1.251 39.500 40.800 -0.082 0.000 1.090 280 D HN 1.692 nan 8.370 nan 0.000 0.433 281 G N -2.667 106.178 108.800 0.076 0.000 2.258 281 G HA2 -0.227 3.739 3.960 0.010 0.000 0.233 281 G HA3 -0.227 3.739 3.960 0.010 0.000 0.233 281 G C 0.564 175.602 174.900 0.231 0.000 1.006 281 G CA 0.701 45.870 45.100 0.114 0.000 0.620 281 G HN 1.367 nan 8.290 nan 0.000 0.511 282 V N -3.107 116.909 119.914 0.170 0.000 3.336 282 V HA 0.834 4.960 4.120 0.010 0.000 0.314 282 V C 0.874 177.006 176.094 0.063 0.000 1.088 282 V CA 0.531 62.912 62.300 0.134 0.000 1.033 282 V CB 1.453 33.305 31.823 0.049 0.000 1.181 282 V HN 1.309 nan 8.190 nan 0.000 0.449 283 Q N -0.853 118.938 119.800 -0.015 0.000 2.441 283 Q HA -0.134 4.212 4.340 0.010 0.000 0.300 283 Q C 0.303 176.119 176.000 -0.306 0.000 1.419 283 Q CA 0.510 56.258 55.803 -0.092 0.000 0.751 283 Q CB -0.954 27.755 28.738 -0.049 0.000 1.107 283 Q HN 0.849 nan 8.270 nan 0.000 0.385 284 V N 0.391 120.168 119.914 -0.229 0.000 2.307 284 V HA -0.159 3.967 4.120 0.010 0.000 0.245 284 V C 0.861 176.905 176.094 -0.084 0.000 1.045 284 V CA 2.065 64.178 62.300 -0.312 0.000 1.024 284 V CB -0.377 31.516 31.823 0.118 0.000 0.651 284 V HN 0.556 nan 8.190 nan 0.000 0.449 285 H N 1.191 120.199 119.070 -0.102 0.000 3.004 285 H HA 0.137 4.699 4.556 0.010 0.000 0.316 285 H C 0.531 175.832 175.328 -0.045 0.000 1.014 285 H CA -0.428 55.592 56.048 -0.046 0.000 1.454 285 H CB -0.583 29.164 29.762 -0.025 0.000 1.472 285 H HN 0.378 nan 8.280 nan 0.000 0.571 286 N N 1.042 119.779 118.700 0.062 0.000 2.174 286 N HA 0.090 4.836 4.740 0.010 0.000 0.229 286 N C 0.537 176.067 175.510 0.033 0.000 1.259 286 N CA 1.279 54.355 53.050 0.043 0.000 0.859 286 N CB 0.506 39.010 38.487 0.029 0.000 1.086 286 N HN 0.749 nan 8.380 nan 0.000 0.446 287 A N 0.403 123.223 122.820 -0.000 0.000 1.663 287 A HA 0.207 4.532 4.320 0.010 0.000 0.152 287 A C -0.787 176.771 177.584 -0.044 0.000 1.634 287 A CA -0.200 51.829 52.037 -0.014 0.000 1.780 287 A CB 0.301 19.295 19.000 -0.010 0.000 1.649 287 A HN 0.596 nan 8.150 nan 0.000 1.147 288 K N 1.242 121.591 120.400 -0.084 0.000 3.163 288 K HA 0.448 4.774 4.320 0.010 0.000 0.186 288 K C -1.085 175.397 176.600 -0.197 0.000 1.111 288 K CA -0.217 56.002 56.287 -0.112 0.000 0.918 288 K CB 0.738 33.183 32.500 -0.092 0.000 1.059 288 K HN 0.263 nan 8.250 nan 0.000 0.558 289 T N 1.223 115.654 114.554 -0.205 0.000 2.944 289 T HA 0.423 4.779 4.350 0.010 0.000 0.284 289 T C -0.955 173.622 174.700 -0.205 0.000 1.010 289 T CA -0.744 61.176 62.100 -0.300 0.000 1.025 289 T CB 1.606 70.296 68.868 -0.296 0.000 1.079 289 T HN 0.432 nan 8.240 nan 0.000 0.516 290 K N 1.907 122.168 120.400 -0.232 0.000 2.579 290 K HA 0.313 4.639 4.320 0.010 0.000 0.283 290 K C -3.326 173.168 176.600 -0.177 0.000 1.069 290 K CA -0.998 55.192 56.287 -0.162 0.000 0.977 290 K CB 1.773 34.194 32.500 -0.132 0.000 1.334 290 K HN 0.360 nan 8.250 nan 0.000 0.462 291 P HA 0.677 nan 4.420 nan 0.000 0.293 291 P C -1.662 175.596 177.300 -0.070 0.000 1.303 291 P CA -0.890 62.121 63.100 -0.147 0.000 0.972 291 P CB 2.481 34.045 31.700 -0.227 0.000 1.377 292 R N -0.529 119.944 120.500 -0.045 0.000 2.690 292 R HA 0.409 4.754 4.340 0.010 0.000 0.269 292 R C -0.725 175.562 176.300 -0.023 0.000 1.037 292 R CA -0.657 55.425 56.100 -0.029 0.000 0.877 292 R CB 0.814 31.098 30.300 -0.028 0.000 1.255 292 R HN 0.433 nan 8.270 nan 0.000 0.467 293 E N 1.132 121.304 120.200 -0.046 0.000 2.425 293 E HA 0.241 4.597 4.350 0.010 0.000 0.258 293 E C -1.198 175.401 176.600 -0.003 0.000 1.151 293 E CA 0.563 56.909 56.400 -0.090 0.000 0.958 293 E CB 0.511 30.139 29.700 -0.120 0.000 0.968 293 E HN 0.418 nan 8.360 nan 0.000 0.451 294 Q N 0.993 120.819 119.800 0.044 0.000 2.638 294 Q HA 0.110 4.456 4.340 0.010 0.000 0.227 294 Q C -1.726 174.564 176.000 0.483 0.000 0.842 294 Q CA -0.158 55.775 55.803 0.217 0.000 1.095 294 Q CB 0.746 29.652 28.738 0.280 0.000 1.595 294 Q HN 0.548 nan 8.270 nan 0.000 0.511 295 Q N 2.211 122.246 119.800 0.391 0.000 2.259 295 Q HA 0.347 4.693 4.340 0.010 0.000 0.249 295 Q C -0.872 175.250 176.000 0.203 0.000 0.914 295 Q CA 0.184 56.203 55.803 0.360 0.000 0.904 295 Q CB 0.900 29.730 28.738 0.152 0.000 1.213 295 Q HN 0.640 nan 8.270 nan 0.000 0.428 296 Y N 0.539 120.900 120.300 0.101 0.000 3.171 296 Y HA 0.012 4.568 4.550 0.010 0.000 0.271 296 Y C 1.555 177.479 175.900 0.040 0.000 1.865 296 Y CA 0.049 58.195 58.100 0.076 0.000 0.855 296 Y CB -0.208 38.310 38.460 0.097 0.000 1.298 296 Y HN 0.749 nan 8.280 nan 0.000 0.635 297 N N -0.218 118.644 118.700 0.271 0.000 2.453 297 N HA -0.044 4.702 4.740 0.010 0.000 0.183 297 N C 0.246 175.789 175.510 0.055 0.000 1.041 297 N CA 1.451 54.577 53.050 0.127 0.000 0.900 297 N CB 0.104 38.660 38.487 0.115 0.000 0.961 297 N HN 0.383 nan 8.380 nan 0.000 0.443 298 S N -4.889 110.838 115.700 0.045 0.000 4.678 298 S HA -0.074 4.402 4.470 0.010 0.000 0.040 298 S C 0.129 174.640 174.600 -0.148 0.000 0.860 298 S CA -0.070 58.085 58.200 -0.076 0.000 0.927 298 S CB -2.097 61.037 63.200 -0.110 0.000 0.365 298 S HN 0.525 nan 8.310 nan 0.000 0.802 299 T N -0.661 113.901 114.554 0.013 0.000 2.819 299 T HA 0.834 5.190 4.350 0.010 0.000 0.271 299 T C -1.015 173.757 174.700 0.120 0.000 0.986 299 T CA -0.653 61.474 62.100 0.045 0.000 0.989 299 T CB 1.065 69.962 68.868 0.049 0.000 1.396 299 T HN 0.160 nan 8.240 nan 0.000 0.597 300 Y N -0.444 119.952 120.300 0.160 0.000 2.570 300 Y HA 0.709 5.265 4.550 0.010 0.000 0.345 300 Y C 0.071 176.005 175.900 0.057 0.000 1.014 300 Y CA -1.793 56.398 58.100 0.151 0.000 1.063 300 Y CB 2.191 40.727 38.460 0.126 0.000 1.272 300 Y HN 0.693 nan 8.280 nan 0.000 0.477 301 R N 2.208 122.908 120.500 0.333 0.000 2.607 301 R HA 0.543 4.889 4.340 0.010 0.000 0.278 301 R C -2.116 174.275 176.300 0.153 0.000 1.637 301 R CA -0.259 55.916 56.100 0.125 0.000 1.325 301 R CB 0.436 30.687 30.300 -0.081 0.000 1.211 301 R HN 0.466 nan 8.270 nan 0.000 0.565 302 V N 3.819 123.814 119.914 0.135 0.000 2.583 302 V HA 0.345 4.471 4.120 0.010 0.000 0.287 302 V C 0.040 176.292 176.094 0.263 0.000 1.051 302 V CA -0.458 61.940 62.300 0.163 0.000 1.010 302 V CB 1.622 33.575 31.823 0.217 0.000 0.988 302 V HN 0.291 nan 8.190 nan 0.000 0.478 303 V N 3.351 123.354 119.914 0.148 0.000 2.525 303 V HA 0.467 4.593 4.120 0.010 0.000 0.299 303 V C -0.110 175.875 176.094 -0.182 0.000 1.034 303 V CA -0.335 62.011 62.300 0.076 0.000 0.863 303 V CB 1.792 33.661 31.823 0.076 0.000 0.999 303 V HN 0.864 nan 8.190 nan 0.000 0.423 304 S N 3.780 119.198 115.700 -0.469 0.000 2.475 304 S HA 0.799 5.275 4.470 0.010 0.000 0.298 304 S C -0.691 173.780 174.600 -0.216 0.000 1.119 304 S CA -0.405 57.433 58.200 -0.603 0.000 1.085 304 S CB 1.513 63.915 63.200 -1.330 0.000 1.028 304 S HN 0.509 nan 8.310 nan 0.000 0.489 305 V N 5.247 124.976 119.914 -0.309 0.000 2.581 305 V HA 0.633 4.758 4.120 0.010 0.000 0.303 305 V C -0.612 175.119 176.094 -0.605 0.000 1.041 305 V CA -0.827 61.269 62.300 -0.341 0.000 0.907 305 V CB 1.546 33.234 31.823 -0.226 0.000 0.994 305 V HN 0.810 nan 8.190 nan 0.000 0.442 306 L N 3.746 124.531 121.223 -0.730 0.000 2.356 306 L HA 0.636 4.981 4.340 0.010 0.000 0.277 306 L C 0.115 176.744 176.870 -0.402 0.000 0.996 306 L CA 0.330 54.723 54.840 -0.745 0.000 0.822 306 L CB 2.116 43.501 42.059 -1.123 0.000 1.256 306 L HN 0.692 nan 8.230 nan 0.000 0.413 307 T N 4.487 118.873 114.554 -0.280 0.000 2.761 307 T HA 0.459 4.815 4.350 0.010 0.000 0.296 307 T C 0.016 174.640 174.700 -0.127 0.000 0.934 307 T CA -0.176 61.810 62.100 -0.189 0.000 1.091 307 T CB 0.648 69.438 68.868 -0.131 0.000 0.896 307 T HN 0.392 nan 8.240 nan 0.000 0.515 308 V N 4.122 123.940 119.914 -0.160 0.000 2.837 308 V HA 0.440 4.566 4.120 0.010 0.000 0.310 308 V C 0.004 176.084 176.094 -0.024 0.000 1.059 308 V CA -1.017 61.236 62.300 -0.079 0.000 1.004 308 V CB 1.744 33.397 31.823 -0.283 0.000 1.045 308 V HN 0.586 nan 8.190 nan 0.000 0.465 309 L N 2.246 123.545 121.223 0.126 0.000 2.275 309 L HA 0.453 4.799 4.340 0.010 0.000 0.288 309 L C 1.077 178.076 176.870 0.215 0.000 1.046 309 L CA 0.251 55.209 54.840 0.196 0.000 0.805 309 L CB 0.716 42.894 42.059 0.198 0.000 1.193 309 L HN 0.682 nan 8.230 nan 0.000 0.426 310 H N 1.607 120.735 119.070 0.096 0.000 2.272 310 H HA -0.268 4.294 4.556 0.010 0.000 0.289 310 H C 1.596 177.028 175.328 0.172 0.000 1.100 310 H CA 2.496 58.616 56.048 0.121 0.000 1.209 310 H CB -0.180 29.635 29.762 0.088 0.000 1.348 310 H HN 0.705 nan 8.280 nan 0.000 0.481 311 Q N 0.854 120.821 119.800 0.279 0.000 2.124 311 Q HA -0.144 4.202 4.340 0.010 0.000 0.202 311 Q C 1.624 177.740 176.000 0.192 0.000 0.977 311 Q CA 1.330 57.251 55.803 0.198 0.000 0.850 311 Q CB -0.577 28.246 28.738 0.141 0.000 0.901 311 Q HN 0.412 nan 8.270 nan 0.000 0.429 312 N N 1.247 120.085 118.700 0.230 0.000 2.005 312 N HA -0.184 4.561 4.740 0.010 0.000 0.199 312 N C 1.298 177.007 175.510 0.332 0.000 1.054 312 N CA 1.790 55.000 53.050 0.266 0.000 0.864 312 N CB -0.945 37.761 38.487 0.364 0.000 1.063 312 N HN 0.508 nan 8.380 nan 0.000 0.428 313 W N 1.774 123.199 121.300 0.207 0.000 2.302 313 W HA -0.201 4.464 4.660 0.009 0.000 0.320 313 W C 1.826 178.394 176.519 0.082 0.000 1.241 313 W CA 1.102 58.527 57.345 0.134 0.000 1.264 313 W CB -0.545 28.882 29.460 -0.055 0.000 1.154 313 W HN 0.100 nan 8.180 nan 0.000 0.483 314 L N 0.350 121.654 121.223 0.136 0.000 2.127 314 L HA -0.212 4.134 4.340 0.010 0.000 0.211 314 L C 1.210 178.048 176.870 -0.054 0.000 1.089 314 L CA 1.377 56.217 54.840 0.000 0.000 0.757 314 L CB -0.861 41.257 42.059 0.097 0.000 0.899 314 L HN -0.160 nan 8.230 nan 0.000 0.434 315 D N 0.388 120.789 120.400 0.001 0.000 2.434 315 D HA 0.112 4.758 4.640 0.010 0.000 0.232 315 D C 1.298 177.568 176.300 -0.050 0.000 1.166 315 D CA 0.676 54.670 54.000 -0.009 0.000 0.830 315 D CB 0.217 41.036 40.800 0.032 0.000 0.960 315 D HN 0.339 nan 8.370 nan 0.000 0.497 316 G N 1.786 110.498 108.800 -0.146 0.000 2.321 316 G HA2 -0.311 3.655 3.960 0.010 0.000 0.287 316 G HA3 -0.311 3.655 3.960 0.010 0.000 0.287 316 G C 0.443 175.286 174.900 -0.095 0.000 1.018 316 G CA 0.130 45.115 45.100 -0.192 0.000 0.855 316 G HN 0.131 nan 8.290 nan 0.000 0.507 317 K N 0.240 120.641 120.400 0.001 0.000 2.436 317 K HA 0.211 4.537 4.320 0.010 0.000 0.275 317 K C 0.553 177.156 176.600 0.005 0.000 0.999 317 K CA 0.009 56.281 56.287 -0.025 0.000 0.980 317 K CB 0.682 33.126 32.500 -0.093 0.000 0.919 317 K HN 0.481 nan 8.250 nan 0.000 0.484 318 E N 2.076 122.236 120.200 -0.066 0.000 2.089 318 E HA 0.117 4.473 4.350 0.010 0.000 0.284 318 E C -1.072 175.533 176.600 0.008 0.000 1.023 318 E CA -0.212 56.212 56.400 0.040 0.000 0.819 318 E CB 0.312 30.023 29.700 0.018 0.000 1.076 318 E HN 0.201 nan 8.360 nan 0.000 0.396 319 Y N 2.659 123.087 120.300 0.214 0.000 2.327 319 Y HA 0.293 4.849 4.550 0.010 0.000 0.336 319 Y C 0.413 176.448 175.900 0.224 0.000 1.035 319 Y CA -0.481 57.790 58.100 0.285 0.000 1.165 319 Y CB 1.021 39.717 38.460 0.394 0.000 1.181 319 Y HN 0.272 nan 8.280 nan 0.000 0.494 320 K N 2.654 123.240 120.400 0.310 0.000 2.259 320 K HA 0.697 5.023 4.320 0.010 0.000 0.252 320 K C -1.621 174.978 176.600 -0.003 0.000 0.936 320 K CA -0.695 55.678 56.287 0.143 0.000 0.810 320 K CB 1.420 33.977 32.500 0.095 0.000 1.143 320 K HN 0.796 nan 8.250 nan 0.000 0.427 321 c N 4.981 123.416 118.600 -0.275 0.000 2.316 321 c HA 0.461 5.037 4.570 0.010 0.000 0.324 321 c C -0.910 172.973 174.090 -0.345 0.000 1.226 321 c CA -0.746 55.169 56.329 -0.691 0.000 1.450 321 c CB -0.125 41.728 42.510 -1.096 0.000 2.123 321 c HN 0.943 nan 8.230 nan 0.000 0.454 322 K N 5.901 126.173 120.400 -0.213 0.000 2.292 322 K HA 0.567 4.893 4.320 0.010 0.000 0.270 322 K C -0.805 175.692 176.600 -0.172 0.000 1.062 322 K CA -0.304 55.910 56.287 -0.123 0.000 0.916 322 K CB 0.830 33.342 32.500 0.019 0.000 1.166 322 K HN 0.680 nan 8.250 nan 0.000 0.458 323 V N 2.878 122.638 119.914 -0.256 0.000 2.481 323 V HA 0.307 4.433 4.120 0.010 0.000 0.286 323 V C -0.261 175.672 176.094 -0.267 0.000 1.042 323 V CA -0.594 61.469 62.300 -0.395 0.000 0.928 323 V CB 1.615 33.147 31.823 -0.486 0.000 0.986 323 V HN 0.765 nan 8.190 nan 0.000 0.462 324 S N 4.259 119.801 115.700 -0.263 0.000 2.521 324 S HA 0.580 5.056 4.470 0.010 0.000 0.295 324 S C -0.601 173.911 174.600 -0.147 0.000 1.098 324 S CA -0.815 57.290 58.200 -0.159 0.000 0.999 324 S CB 1.366 64.507 63.200 -0.098 0.000 1.034 324 S HN 0.879 nan 8.310 nan 0.000 0.483 325 N N 0.840 119.477 118.700 -0.105 0.000 2.406 325 N HA 0.237 4.983 4.740 0.010 0.000 0.283 325 N C 0.190 175.670 175.510 -0.049 0.000 1.074 325 N CA -0.516 52.489 53.050 -0.076 0.000 0.916 325 N CB 1.078 39.516 38.487 -0.082 0.000 1.639 325 N HN 0.387 nan 8.380 nan 0.000 0.485 326 K N 1.258 121.640 120.400 -0.030 0.000 2.280 326 K HA -0.049 4.277 4.320 0.010 0.000 0.202 326 K C 1.311 177.900 176.600 -0.018 0.000 1.047 326 K CA 1.125 57.400 56.287 -0.020 0.000 0.942 326 K CB 0.025 32.520 32.500 -0.009 0.000 0.739 326 K HN 0.539 nan 8.250 nan 0.000 0.457 327 A N 0.675 123.485 122.820 -0.018 0.000 2.261 327 A HA 0.095 4.421 4.320 0.010 0.000 0.208 327 A C 0.115 177.683 177.584 -0.028 0.000 1.223 327 A CA 0.370 52.397 52.037 -0.015 0.000 0.833 327 A CB -0.038 18.959 19.000 -0.006 0.000 0.830 327 A HN 0.079 nan 8.150 nan 0.000 0.483 328 L N -1.180 120.021 121.223 -0.037 0.000 2.410 328 L HA 0.434 4.779 4.340 0.010 0.000 0.270 328 L C -1.814 175.031 176.870 -0.041 0.000 0.983 328 L CA -1.329 53.484 54.840 -0.045 0.000 0.822 328 L CB 2.294 44.314 42.059 -0.065 0.000 1.285 328 L HN -0.038 nan 8.230 nan 0.000 0.409 329 P HA 0.006 nan 4.420 nan 0.000 0.214 329 P C -0.540 176.737 177.300 -0.038 0.000 1.162 329 P CA 0.708 63.788 63.100 -0.033 0.000 0.879 329 P CB 0.322 32.004 31.700 -0.029 0.000 0.786 330 A N -0.116 122.677 122.820 -0.046 0.000 2.330 330 A HA 0.579 4.905 4.320 0.010 0.000 0.327 330 A C -2.403 175.141 177.584 -0.067 0.000 1.155 330 A CA -1.759 50.247 52.037 -0.052 0.000 0.803 330 A CB 0.240 19.210 19.000 -0.050 0.000 1.208 330 A HN -0.010 nan 8.150 nan 0.000 0.477 331 P HA 0.219 nan 4.420 nan 0.000 0.271 331 P C -0.698 176.538 177.300 -0.107 0.000 1.233 331 P CA 0.116 63.160 63.100 -0.094 0.000 0.789 331 P CB 0.631 32.281 31.700 -0.084 0.000 0.951 332 I N 1.037 121.526 120.570 -0.135 0.000 2.321 332 I HA 0.249 4.425 4.170 0.010 0.000 0.291 332 I C 0.735 176.766 176.117 -0.144 0.000 0.998 332 I CA -0.328 60.888 61.300 -0.139 0.000 1.227 332 I CB 0.964 38.864 38.000 -0.166 0.000 1.368 332 I HN 0.234 nan 8.210 nan 0.000 0.466 333 E N 6.621 126.747 120.200 -0.122 0.000 2.176 333 E HA 0.456 4.812 4.350 0.010 0.000 0.267 333 E C -1.073 175.466 176.600 -0.101 0.000 0.893 333 E CA -0.975 55.352 56.400 -0.122 0.000 0.761 333 E CB 1.941 31.569 29.700 -0.121 0.000 1.133 333 E HN 0.270 nan 8.360 nan 0.000 0.409 334 K N 1.988 122.326 120.400 -0.103 0.000 2.482 334 K HA 0.459 4.785 4.320 0.010 0.000 0.251 334 K C -0.728 175.850 176.600 -0.037 0.000 0.936 334 K CA -0.635 55.611 56.287 -0.068 0.000 0.791 334 K CB 2.237 34.691 32.500 -0.076 0.000 1.213 334 K HN 0.390 nan 8.250 nan 0.000 0.428 335 T N 1.998 116.556 114.554 0.007 0.000 2.950 335 T HA 0.702 5.058 4.350 0.010 0.000 0.288 335 T C -0.425 174.342 174.700 0.111 0.000 1.035 335 T CA -0.671 61.469 62.100 0.067 0.000 1.028 335 T CB 1.376 70.277 68.868 0.055 0.000 1.109 335 T HN 0.541 nan 8.240 nan 0.000 0.514 336 I N 1.017 121.713 120.570 0.210 0.000 2.710 336 I HA 0.517 4.693 4.170 0.010 0.000 0.290 336 I C -1.406 174.929 176.117 0.365 0.000 1.318 336 I CA -0.104 61.357 61.300 0.268 0.000 1.045 336 I CB 1.639 39.814 38.000 0.291 0.000 1.307 336 I HN 0.674 nan 8.210 nan 0.000 0.424 337 S N 5.033 120.835 115.700 0.170 0.000 2.570 337 S HA 0.445 4.921 4.470 0.010 0.000 0.270 337 S C -1.365 172.960 174.600 -0.459 0.000 1.149 337 S CA -1.088 56.985 58.200 -0.211 0.000 0.837 337 S CB 2.041 65.170 63.200 -0.118 0.000 1.124 337 S HN 0.646 nan 8.310 nan 0.000 0.465 338 K N 0.714 120.473 120.400 -1.069 0.000 2.336 338 K HA 0.596 4.922 4.320 0.010 0.000 0.262 338 K C 0.332 176.778 176.600 -0.257 0.000 0.992 338 K CA -0.485 55.448 56.287 -0.590 0.000 0.927 338 K CB 0.127 32.173 32.500 -0.757 0.000 0.956 338 K HN 0.630 nan 8.250 nan 0.000 0.495 339 A N 2.200 124.944 122.820 -0.125 0.000 2.555 339 A HA 0.009 4.335 4.320 0.010 0.000 0.233 339 A C -0.396 177.162 177.584 -0.043 0.000 1.060 339 A CA 0.043 52.056 52.037 -0.040 0.000 0.759 339 A CB -0.093 18.900 19.000 -0.011 0.000 0.995 339 A HN 0.705 nan 8.150 nan 0.000 0.506 340 K N 0.507 120.944 120.400 0.062 0.000 2.143 340 K HA 0.615 4.941 4.320 0.010 0.000 0.272 340 K C 0.218 176.965 176.600 0.245 0.000 1.001 340 K CA 0.593 56.930 56.287 0.084 0.000 0.915 340 K CB 1.495 34.031 32.500 0.059 0.000 1.047 340 K HN 1.430 nan 8.250 nan 0.000 0.458 341 G N 1.340 110.275 108.800 0.225 0.000 2.435 341 G HA2 -0.071 3.895 3.960 0.010 0.000 0.603 341 G HA3 -0.071 3.895 3.960 0.010 0.000 0.603 341 G C -1.460 173.656 174.900 0.360 0.000 1.496 341 G CA -1.188 44.120 45.100 0.347 0.000 0.896 341 G HN 0.481 nan 8.290 nan 0.000 0.657 342 Q N 1.374 121.314 119.800 0.234 0.000 2.436 342 Q HA 0.300 4.646 4.340 0.010 0.000 0.326 342 Q C -2.042 174.145 176.000 0.311 0.000 1.079 342 Q CA 0.181 56.102 55.803 0.197 0.000 1.049 342 Q CB 0.304 29.120 28.738 0.129 0.000 1.047 342 Q HN 0.400 nan 8.270 nan 0.000 0.386 343 P HA 0.206 nan 4.420 nan 0.000 0.275 343 P C -1.256 176.207 177.300 0.270 0.000 1.228 343 P CA -0.080 63.164 63.100 0.240 0.000 0.786 343 P CB 0.835 32.613 31.700 0.130 0.000 0.927 344 R N 1.114 121.816 120.500 0.337 0.000 2.513 344 R HA 0.248 4.594 4.340 0.010 0.000 0.301 344 R C -0.348 176.088 176.300 0.225 0.000 0.968 344 R CA -0.787 55.467 56.100 0.256 0.000 0.872 344 R CB 1.549 31.989 30.300 0.234 0.000 1.177 344 R HN 0.458 nan 8.270 nan 0.000 0.444 345 E N 5.369 125.671 120.200 0.171 0.000 2.585 345 E HA -0.002 4.354 4.350 0.010 0.000 0.252 345 E C -1.848 174.795 176.600 0.072 0.000 0.981 345 E CA -1.224 55.251 56.400 0.125 0.000 0.943 345 E CB 0.562 30.321 29.700 0.099 0.000 0.923 345 E HN 0.215 nan 8.360 nan 0.000 0.486 346 P HA 0.010 nan 4.420 nan 0.000 0.282 346 P C -1.215 176.065 177.300 -0.033 0.000 1.274 346 P CA -0.002 63.099 63.100 0.003 0.000 0.770 346 P CB 0.737 32.265 31.700 -0.287 0.000 0.867 347 Q N 1.607 121.421 119.800 0.023 0.000 2.304 347 Q HA 0.355 4.701 4.340 0.010 0.000 0.260 347 Q C -0.231 175.623 176.000 -0.243 0.000 0.965 347 Q CA -0.437 55.300 55.803 -0.110 0.000 0.898 347 Q CB 0.885 29.660 28.738 0.061 0.000 1.196 347 Q HN 0.289 nan 8.270 nan 0.000 0.402 348 V N 3.771 123.389 119.914 -0.493 0.000 2.495 348 V HA 0.453 4.579 4.120 0.010 0.000 0.298 348 V C -1.031 174.682 176.094 -0.636 0.000 1.031 348 V CA -0.771 61.277 62.300 -0.421 0.000 0.871 348 V CB 0.577 32.217 31.823 -0.305 0.000 0.988 348 V HN 0.624 nan 8.190 nan 0.000 0.432 349 Y N 1.208 121.479 120.300 -0.049 0.000 2.576 349 Y HA 0.704 5.259 4.550 0.009 0.000 0.346 349 Y C 0.443 176.356 175.900 0.022 0.000 1.018 349 Y CA -1.017 57.078 58.100 -0.008 0.000 1.050 349 Y CB 2.423 40.886 38.460 0.006 0.000 1.280 349 Y HN 0.620 nan 8.280 nan 0.000 0.474 350 T N 0.719 115.415 114.554 0.237 0.000 2.815 350 T HA 0.696 5.052 4.350 0.010 0.000 0.289 350 T C -1.079 173.753 174.700 0.219 0.000 1.000 350 T CA -0.719 61.514 62.100 0.222 0.000 0.958 350 T CB 0.287 69.281 68.868 0.211 0.000 0.944 350 T HN 0.465 nan 8.240 nan 0.000 0.442 351 L N 4.576 125.923 121.223 0.207 0.000 2.298 351 L HA 0.486 4.832 4.340 0.010 0.000 0.284 351 L C -2.474 174.424 176.870 0.045 0.000 1.013 351 L CA -2.426 52.494 54.840 0.133 0.000 0.824 351 L CB 1.688 43.827 42.059 0.134 0.000 1.221 351 L HN 0.360 nan 8.230 nan 0.000 0.418 352 P HA 0.245 nan 4.420 nan 0.000 0.274 352 P C -2.518 174.608 177.300 -0.289 0.000 1.246 352 P CA -1.444 61.531 63.100 -0.208 0.000 0.795 352 P CB -0.093 31.639 31.700 0.053 0.000 1.006 353 P HA 0.031 nan 4.420 nan 0.000 0.267 353 P C -0.004 177.179 177.300 -0.196 0.000 1.205 353 P CA 0.234 63.096 63.100 -0.396 0.000 0.765 353 P CB 0.053 31.401 31.700 -0.586 0.000 0.828 354 S N 3.477 119.102 115.700 -0.126 0.000 2.584 354 S HA 0.139 4.615 4.470 0.010 0.000 0.270 354 S C 1.363 175.937 174.600 -0.044 0.000 1.346 354 S CA -0.334 57.829 58.200 -0.062 0.000 1.018 354 S CB 0.693 63.862 63.200 -0.051 0.000 0.899 354 S HN 0.321 nan 8.310 nan 0.000 0.542 355 R N 1.306 121.800 120.500 -0.011 0.000 2.115 355 R HA -0.170 4.176 4.340 0.010 0.000 0.239 355 R C 2.280 178.575 176.300 -0.008 0.000 1.133 355 R CA 2.363 58.465 56.100 0.004 0.000 0.935 355 R CB -0.694 29.613 30.300 0.013 0.000 0.853 355 R HN 0.822 nan 8.270 nan 0.000 0.433 356 E N 0.050 120.241 120.200 -0.015 0.000 2.284 356 E HA -0.242 4.114 4.350 0.010 0.000 0.200 356 E C 1.690 178.273 176.600 -0.029 0.000 1.008 356 E CA 0.926 57.315 56.400 -0.019 0.000 0.829 356 E CB -0.062 29.626 29.700 -0.021 0.000 0.744 356 E HN 0.447 nan 8.360 nan 0.000 0.491 357 E N 0.085 120.257 120.200 -0.046 0.000 2.442 357 E HA -0.046 4.310 4.350 0.010 0.000 0.195 357 E C 1.282 177.849 176.600 -0.055 0.000 1.030 357 E CA -0.015 56.348 56.400 -0.062 0.000 0.869 357 E CB 0.278 29.919 29.700 -0.098 0.000 0.857 357 E HN 0.142 nan 8.360 nan 0.000 0.505 358 M N 0.578 120.158 119.600 -0.034 0.000 2.740 358 M HA 0.006 4.491 4.480 0.010 0.000 0.230 358 M C 0.686 176.988 176.300 0.004 0.000 1.100 358 M CA 0.817 56.113 55.300 -0.006 0.000 1.047 358 M CB -0.289 32.327 32.600 0.028 0.000 1.652 358 M HN -0.104 nan 8.290 nan 0.000 0.528 359 T N 0.636 115.186 114.554 -0.008 0.000 3.243 359 T HA 0.185 4.540 4.350 0.010 0.000 0.264 359 T C 0.494 175.189 174.700 -0.008 0.000 1.000 359 T CA -0.075 62.023 62.100 -0.003 0.000 0.901 359 T CB 0.366 69.231 68.868 -0.005 0.000 1.083 359 T HN 0.150 nan 8.240 nan 0.000 0.559 360 K N 1.493 121.887 120.400 -0.011 0.000 2.409 360 K HA 0.405 4.731 4.320 0.010 0.000 0.252 360 K C 0.734 177.330 176.600 -0.006 0.000 1.036 360 K CA -0.868 55.410 56.287 -0.015 0.000 0.871 360 K CB 0.746 33.228 32.500 -0.030 0.000 1.374 360 K HN -0.050 nan 8.250 nan 0.000 0.459 361 N N 0.066 118.762 118.700 -0.006 0.000 2.424 361 N HA -0.068 4.678 4.740 0.010 0.000 0.178 361 N C -0.459 175.052 175.510 0.000 0.000 1.060 361 N CA 0.550 53.602 53.050 0.004 0.000 0.901 361 N CB 0.781 39.271 38.487 0.005 0.000 0.979 361 N HN 0.434 nan 8.380 nan 0.000 0.451 362 Q N 0.827 120.615 119.800 -0.021 0.000 2.356 362 Q HA 0.479 4.825 4.340 0.010 0.000 0.270 362 Q C -0.939 175.013 176.000 -0.080 0.000 1.058 362 Q CA -0.959 54.819 55.803 -0.040 0.000 0.802 362 Q CB 3.209 31.923 28.738 -0.041 0.000 1.303 362 Q HN 0.113 nan 8.270 nan 0.000 0.444 363 V N -1.355 118.482 119.914 -0.127 0.000 3.019 363 V HA 0.725 4.850 4.120 0.010 0.000 0.317 363 V C -0.290 175.635 176.094 -0.282 0.000 1.094 363 V CA -0.808 61.364 62.300 -0.212 0.000 1.000 363 V CB 2.048 33.694 31.823 -0.296 0.000 1.060 363 V HN 0.646 nan 8.190 nan 0.000 0.443 364 S N 2.619 118.136 115.700 -0.305 0.000 2.449 364 S HA 0.714 5.190 4.470 0.010 0.000 0.310 364 S C -0.440 173.918 174.600 -0.403 0.000 1.096 364 S CA -0.533 57.477 58.200 -0.317 0.000 1.095 364 S CB 0.885 63.962 63.200 -0.204 0.000 1.007 364 S HN 0.632 nan 8.310 nan 0.000 0.474 365 L N 2.971 123.891 121.223 -0.505 0.000 2.312 365 L HA 0.530 4.876 4.340 0.010 0.000 0.281 365 L C 0.190 176.938 176.870 -0.203 0.000 1.070 365 L CA -0.438 54.109 54.840 -0.488 0.000 0.805 365 L CB 1.202 42.803 42.059 -0.764 0.000 1.174 365 L HN 0.480 nan 8.230 nan 0.000 0.434 366 T N 1.008 115.609 114.554 0.078 0.000 2.856 366 T HA 0.318 4.674 4.350 0.010 0.000 0.283 366 T C -0.931 174.049 174.700 0.466 0.000 1.008 366 T CA -0.390 61.888 62.100 0.296 0.000 0.997 366 T CB 1.748 70.741 68.868 0.208 0.000 0.992 366 T HN 0.639 nan 8.240 nan 0.000 0.454 367 c N 5.138 124.039 118.600 0.501 0.000 2.344 367 c HA 0.685 5.261 4.570 0.010 0.000 0.326 367 c C -0.631 173.568 174.090 0.181 0.000 1.201 367 c CA -0.956 55.525 56.329 0.254 0.000 1.410 367 c CB -1.065 41.437 42.510 -0.014 0.000 2.070 367 c HN 0.846 nan 8.230 nan 0.000 0.445 368 L N 8.376 129.673 121.223 0.123 0.000 2.261 368 L HA 0.635 4.981 4.340 0.010 0.000 0.289 368 L C -0.553 176.324 176.870 0.012 0.000 1.059 368 L CA 0.281 55.063 54.840 -0.097 0.000 0.816 368 L CB 0.987 42.970 42.059 -0.126 0.000 1.191 368 L HN 0.498 nan 8.230 nan 0.000 0.431 369 V N 5.791 125.694 119.914 -0.018 0.000 2.318 369 V HA 0.552 4.678 4.120 0.010 0.000 0.271 369 V C 0.023 176.308 176.094 0.318 0.000 1.030 369 V CA -0.572 61.757 62.300 0.048 0.000 0.844 369 V CB 0.527 32.276 31.823 -0.123 0.000 1.015 369 V HN 0.883 nan 8.190 nan 0.000 0.460 370 K N 2.391 122.992 120.400 0.335 0.000 2.400 370 K HA 0.883 5.209 4.320 0.010 0.000 0.246 370 K C 0.487 177.295 176.600 0.346 0.000 0.995 370 K CA -0.230 56.289 56.287 0.387 0.000 0.840 370 K CB 1.721 34.336 32.500 0.192 0.000 1.293 370 K HN 0.926 nan 8.250 nan 0.000 0.445 371 G N 0.720 109.628 108.800 0.179 0.000 2.273 371 G HA2 -0.227 3.739 3.960 0.010 0.000 0.280 371 G HA3 -0.227 3.739 3.960 0.010 0.000 0.280 371 G C -0.565 174.416 174.900 0.136 0.000 1.047 371 G CA 0.670 45.825 45.100 0.092 0.000 0.869 371 G HN 0.734 nan 8.290 nan 0.000 0.502 372 F N -1.582 118.424 119.950 0.094 0.000 2.508 372 F HA 0.860 5.392 4.527 0.009 0.000 0.325 372 F C -0.519 175.459 175.800 0.296 0.000 1.090 372 F CA -2.658 55.356 58.000 0.023 0.000 0.945 372 F CB 1.510 40.320 39.000 -0.317 0.000 1.156 372 F HN 0.146 nan 8.300 nan 0.000 0.463 373 Y N 4.435 124.923 120.300 0.312 0.000 2.479 373 Y HA 0.528 5.083 4.550 0.009 0.000 0.338 373 Y C -2.802 173.357 175.900 0.432 0.000 1.055 373 Y CA -2.656 55.665 58.100 0.369 0.000 1.023 373 Y CB 2.485 41.079 38.460 0.224 0.000 1.287 373 Y HN 0.513 nan 8.280 nan 0.000 0.447 374 P HA -0.003 nan 4.420 nan 0.000 0.306 374 P C 0.358 177.708 177.300 0.084 0.000 1.301 374 P CA 0.398 63.151 63.100 -0.578 0.000 0.744 374 P CB 0.924 32.316 31.700 -0.513 0.000 1.400 375 S N -1.817 113.799 115.700 -0.140 0.000 2.496 375 S HA -0.019 4.457 4.470 0.010 0.000 0.224 375 S C 0.116 174.758 174.600 0.069 0.000 0.996 375 S CA 0.167 58.241 58.200 -0.210 0.000 0.927 375 S CB -1.227 61.566 63.200 -0.679 0.000 0.774 375 S HN 0.300 nan 8.310 nan 0.000 0.524 376 D N 1.601 122.031 120.400 0.051 0.000 2.472 376 D HA 0.365 5.011 4.640 0.010 0.000 0.248 376 D C -0.280 176.079 176.300 0.097 0.000 1.174 376 D CA 0.840 54.866 54.000 0.043 0.000 0.883 376 D CB 0.292 41.095 40.800 0.005 0.000 1.149 376 D HN 0.376 nan 8.370 nan 0.000 0.488 377 I N 0.286 120.880 120.570 0.040 0.000 2.836 377 I HA 0.523 4.699 4.170 0.010 0.000 0.298 377 I C -1.809 174.284 176.117 -0.039 0.000 1.600 377 I CA -0.588 60.711 61.300 -0.002 0.000 0.972 377 I CB 1.383 39.294 38.000 -0.149 0.000 1.385 377 I HN 0.437 nan 8.210 nan 0.000 0.520 378 A N 4.997 127.786 122.820 -0.051 0.000 2.475 378 A HA 0.895 5.221 4.320 0.010 0.000 0.301 378 A C -1.875 175.681 177.584 -0.047 0.000 1.059 378 A CA -0.484 51.539 52.037 -0.023 0.000 0.710 378 A CB 2.007 21.012 19.000 0.008 0.000 1.288 378 A HN 0.407 nan 8.150 nan 0.000 0.408 379 V N 1.268 121.181 119.914 -0.002 0.000 2.841 379 V HA 0.654 4.780 4.120 0.010 0.000 0.310 379 V C -0.495 175.643 176.094 0.074 0.000 1.090 379 V CA -0.587 61.691 62.300 -0.036 0.000 0.930 379 V CB 1.818 33.619 31.823 -0.037 0.000 1.014 379 V HN 1.023 nan 8.190 nan 0.000 0.425 380 E N 1.705 121.874 120.200 -0.052 0.000 2.429 380 E HA 0.557 4.912 4.350 0.010 0.000 0.276 380 E C -1.942 174.513 176.600 -0.242 0.000 0.953 380 E CA -0.758 55.644 56.400 0.003 0.000 0.787 380 E CB 2.851 32.584 29.700 0.055 0.000 1.307 380 E HN 0.562 nan 8.360 nan 0.000 0.458 381 W N 0.591 121.697 121.300 -0.323 0.000 2.864 381 W HA 0.436 5.101 4.660 0.008 0.000 0.343 381 W C -0.286 176.147 176.519 -0.144 0.000 1.109 381 W CA -0.277 56.930 57.345 -0.229 0.000 1.192 381 W CB 1.836 31.099 29.460 -0.330 0.000 1.426 381 W HN 0.296 nan 8.180 nan 0.000 0.529 382 E N 1.063 121.423 120.200 0.267 0.000 2.366 382 E HA 0.482 4.838 4.350 0.010 0.000 0.278 382 E C -1.184 175.528 176.600 0.187 0.000 0.923 382 E CA -0.858 55.644 56.400 0.170 0.000 0.761 382 E CB 2.705 32.465 29.700 0.101 0.000 1.231 382 E HN 0.207 nan 8.360 nan 0.000 0.443 383 S N 0.868 116.611 115.700 0.072 0.000 2.759 383 S HA 0.185 4.661 4.470 0.010 0.000 0.310 383 S C -0.494 174.065 174.600 -0.068 0.000 1.123 383 S CA -0.730 57.411 58.200 -0.098 0.000 0.959 383 S CB 0.588 63.662 63.200 -0.210 0.000 1.172 383 S HN 0.683 nan 8.310 nan 0.000 0.539 384 N N 1.393 120.025 118.700 -0.113 0.000 3.024 384 N HA -0.190 4.556 4.740 0.010 0.000 0.296 384 N C 1.015 176.509 175.510 -0.027 0.000 1.053 384 N CA 1.125 54.136 53.050 -0.065 0.000 0.866 384 N CB -1.873 36.572 38.487 -0.069 0.000 0.929 384 N HN 1.308 nan 8.380 nan 0.000 0.619 385 G N -0.578 108.217 108.800 -0.008 0.000 2.216 385 G HA2 -0.361 3.605 3.960 0.010 0.000 0.269 385 G HA3 -0.361 3.605 3.960 0.010 0.000 0.269 385 G C -0.080 174.828 174.900 0.013 0.000 0.981 385 G CA 0.976 46.080 45.100 0.006 0.000 0.658 385 G HN 0.708 nan 8.290 nan 0.000 0.539 386 Q N 0.357 120.163 119.800 0.011 0.000 2.235 386 Q HA 0.456 4.802 4.340 0.010 0.000 0.256 386 Q C -2.411 173.612 176.000 0.040 0.000 0.951 386 Q CA -2.148 53.667 55.803 0.021 0.000 0.890 386 Q CB 1.827 30.572 28.738 0.012 0.000 1.279 386 Q HN 0.144 nan 8.270 nan 0.000 0.444 387 P HA -0.045 nan 4.420 nan 0.000 0.276 387 P C -0.667 176.667 177.300 0.056 0.000 1.264 387 P CA 0.235 63.367 63.100 0.053 0.000 0.815 387 P CB 0.565 32.303 31.700 0.062 0.000 1.121 388 E N -0.228 119.991 120.200 0.032 0.000 2.343 388 E HA 0.193 4.549 4.350 0.010 0.000 0.278 388 E C -0.258 176.395 176.600 0.089 0.000 0.910 388 E CA -0.390 56.029 56.400 0.030 0.000 0.757 388 E CB 1.499 31.191 29.700 -0.013 0.000 1.218 388 E HN 0.300 nan 8.360 nan 0.000 0.435 389 N N 0.454 119.274 118.700 0.200 0.000 2.510 389 N HA -0.006 4.740 4.740 0.010 0.000 0.186 389 N C 0.481 176.241 175.510 0.415 0.000 1.051 389 N CA -0.010 53.245 53.050 0.342 0.000 0.877 389 N CB 0.234 38.827 38.487 0.176 0.000 1.183 389 N HN 0.277 nan 8.380 nan 0.000 0.443 390 N N 0.687 119.536 118.700 0.248 0.000 2.819 390 N HA 0.018 4.764 4.740 0.010 0.000 0.284 390 N C -1.385 174.241 175.510 0.193 0.000 1.196 390 N CA -0.130 53.013 53.050 0.155 0.000 1.114 390 N CB -0.071 38.447 38.487 0.052 0.000 1.437 390 N HN 0.249 nan 8.380 nan 0.000 0.518 391 Y N -0.107 120.161 120.300 -0.054 0.000 2.656 391 Y HA 0.609 5.165 4.550 0.010 0.000 0.334 391 Y C -1.659 174.254 175.900 0.022 0.000 1.179 391 Y CA -1.380 56.678 58.100 -0.070 0.000 1.050 391 Y CB 0.884 39.289 38.460 -0.091 0.000 1.308 391 Y HN -0.155 nan 8.280 nan 0.000 0.456 392 K N 0.867 121.257 120.400 -0.017 0.000 2.532 392 K HA 0.692 5.018 4.320 0.010 0.000 0.265 392 K C -1.631 175.016 176.600 0.078 0.000 0.948 392 K CA -0.783 55.453 56.287 -0.085 0.000 0.842 392 K CB 2.318 34.785 32.500 -0.054 0.000 1.392 392 K HN 0.892 nan 8.250 nan 0.000 0.436 393 T N 0.894 115.482 114.554 0.056 0.000 2.879 393 T HA 0.260 4.616 4.350 0.010 0.000 0.290 393 T C -0.116 174.641 174.700 0.094 0.000 0.993 393 T CA -0.719 61.460 62.100 0.133 0.000 0.975 393 T CB 1.384 70.342 68.868 0.151 0.000 0.981 393 T HN 0.684 nan 8.240 nan 0.000 0.439 394 T N 2.743 117.374 114.554 0.129 0.000 2.906 394 T HA 0.264 4.620 4.350 0.010 0.000 0.320 394 T C -2.131 172.612 174.700 0.072 0.000 1.088 394 T CA -1.032 61.128 62.100 0.099 0.000 1.120 394 T CB -0.031 68.921 68.868 0.140 0.000 1.000 394 T HN 0.307 nan 8.240 nan 0.000 0.550 395 P HA 0.360 nan 4.420 nan 0.000 0.274 395 P C -2.739 174.573 177.300 0.020 0.000 1.256 395 P CA -1.783 61.332 63.100 0.025 0.000 0.795 395 P CB -0.722 30.983 31.700 0.009 0.000 1.038 396 P HA 0.120 nan 4.420 nan 0.000 0.269 396 P C -0.664 176.619 177.300 -0.030 0.000 1.215 396 P CA 0.179 63.303 63.100 0.041 0.000 0.780 396 P CB 0.348 32.069 31.700 0.034 0.000 0.898 397 V N 3.074 122.878 119.914 -0.182 0.000 2.604 397 V HA 0.243 4.368 4.120 0.010 0.000 0.305 397 V C -0.173 175.906 176.094 -0.025 0.000 1.043 397 V CA -0.904 61.257 62.300 -0.231 0.000 0.888 397 V CB 1.884 33.255 31.823 -0.753 0.000 0.995 397 V HN 0.357 nan 8.190 nan 0.000 0.429 398 L N 4.351 125.611 121.223 0.062 0.000 2.385 398 L HA 0.369 4.715 4.340 0.010 0.000 0.281 398 L C 0.300 177.101 176.870 -0.116 0.000 1.106 398 L CA 0.766 55.444 54.840 -0.270 0.000 0.856 398 L CB 0.001 41.973 42.059 -0.146 0.000 1.186 398 L HN 0.675 nan 8.230 nan 0.000 0.453 399 D N 1.998 122.312 120.400 -0.142 0.000 2.425 399 D HA 0.156 4.802 4.640 0.010 0.000 0.274 399 D C 0.899 177.153 176.300 -0.078 0.000 1.242 399 D CA 0.077 54.096 54.000 0.032 0.000 1.060 399 D CB 1.503 42.337 40.800 0.056 0.000 1.112 399 D HN 0.649 nan 8.370 nan 0.000 0.561 400 S N -0.326 115.337 115.700 -0.061 0.000 2.357 400 S HA -0.178 4.298 4.470 0.010 0.000 0.221 400 S C 1.358 175.900 174.600 -0.097 0.000 1.031 400 S CA 1.641 59.799 58.200 -0.070 0.000 0.982 400 S CB -0.312 62.854 63.200 -0.057 0.000 0.853 400 S HN 0.561 nan 8.310 nan 0.000 0.458 401 D N 0.318 120.652 120.400 -0.110 0.000 2.149 401 D HA 0.170 4.815 4.640 0.010 0.000 0.201 401 D C 1.299 177.498 176.300 -0.169 0.000 0.972 401 D CA 1.170 55.100 54.000 -0.117 0.000 0.835 401 D CB -0.415 40.327 40.800 -0.097 0.000 0.966 401 D HN 0.482 nan 8.370 nan 0.000 0.476 402 G N -0.797 107.856 108.800 -0.245 0.000 2.507 402 G HA2 -0.054 3.912 3.960 0.010 0.000 0.205 402 G HA3 -0.054 3.912 3.960 0.010 0.000 0.205 402 G C 0.180 174.784 174.900 -0.493 0.000 0.996 402 G CA 0.096 44.984 45.100 -0.352 0.000 0.776 402 G HN 0.712 nan 8.290 nan 0.000 0.532 403 S N -0.440 115.011 115.700 -0.414 0.000 2.730 403 S HA 0.904 5.380 4.470 0.010 0.000 0.284 403 S C -0.260 173.924 174.600 -0.693 0.000 1.153 403 S CA -0.707 57.269 58.200 -0.374 0.000 0.995 403 S CB 1.855 64.956 63.200 -0.166 0.000 1.058 403 S HN 0.288 nan 8.310 nan 0.000 0.552 404 F N 0.013 119.686 119.950 -0.462 0.000 2.613 404 F HA 0.837 5.370 4.527 0.009 0.000 0.342 404 F C -0.172 175.216 175.800 -0.688 0.000 1.066 404 F CA -0.943 56.686 58.000 -0.618 0.000 1.002 404 F CB 1.758 40.272 39.000 -0.811 0.000 1.319 404 F HN 0.810 nan 8.300 nan 0.000 0.495 405 F N 0.416 120.282 119.950 -0.140 0.000 2.741 405 F HA 0.839 5.372 4.527 0.010 0.000 0.313 405 F C -2.160 173.824 175.800 0.307 0.000 1.153 405 F CA -1.530 56.562 58.000 0.153 0.000 0.931 405 F CB 1.251 40.274 39.000 0.039 0.000 1.335 405 F HN 0.475 nan 8.300 nan 0.000 0.460 406 L N -0.919 120.528 121.223 0.374 0.000 3.119 406 L HA 0.766 5.112 4.340 0.010 0.000 0.283 406 L C -2.373 174.627 176.870 0.218 0.000 1.028 406 L CA -1.439 53.559 54.840 0.262 0.000 0.975 406 L CB 1.092 43.279 42.059 0.213 0.000 1.543 406 L HN 0.787 nan 8.230 nan 0.000 0.390 407 Y N -0.988 119.456 120.300 0.240 0.000 2.534 407 Y HA 0.780 5.336 4.550 0.009 0.000 0.345 407 Y C -0.231 175.795 175.900 0.211 0.000 1.031 407 Y CA -0.621 57.617 58.100 0.229 0.000 1.022 407 Y CB 2.530 41.119 38.460 0.216 0.000 1.292 407 Y HN 0.766 nan 8.280 nan 0.000 0.459 408 S N 2.598 118.558 115.700 0.434 0.000 2.502 408 S HA 0.483 4.959 4.470 0.010 0.000 0.304 408 S C -1.232 173.691 174.600 0.538 0.000 1.097 408 S CA -0.803 57.684 58.200 0.478 0.000 1.045 408 S CB 0.639 64.162 63.200 0.539 0.000 1.019 408 S HN 0.603 nan 8.310 nan 0.000 0.481 409 K N 4.493 125.094 120.400 0.335 0.000 2.339 409 K HA 0.457 4.782 4.320 0.010 0.000 0.264 409 K C -1.338 175.195 176.600 -0.112 0.000 0.986 409 K CA -0.742 55.607 56.287 0.104 0.000 0.866 409 K CB 0.882 33.405 32.500 0.039 0.000 1.103 409 K HN 0.541 nan 8.250 nan 0.000 0.441 410 L N 3.684 124.571 121.223 -0.560 0.000 2.289 410 L HA 0.408 4.754 4.340 0.010 0.000 0.285 410 L C -0.941 175.619 176.870 -0.517 0.000 1.049 410 L CA 0.334 54.689 54.840 -0.809 0.000 0.804 410 L CB 1.774 42.733 42.059 -1.832 0.000 1.195 410 L HN 0.534 nan 8.230 nan 0.000 0.428 411 T N 5.477 119.849 114.554 -0.304 0.000 2.770 411 T HA 0.677 5.033 4.350 0.010 0.000 0.283 411 T C -0.756 173.841 174.700 -0.172 0.000 0.988 411 T CA -0.377 61.588 62.100 -0.225 0.000 0.957 411 T CB 1.050 69.841 68.868 -0.128 0.000 0.930 411 T HN 0.608 nan 8.240 nan 0.000 0.443 412 V N -0.032 119.776 119.914 -0.177 0.000 2.971 412 V HA 0.583 4.709 4.120 0.010 0.000 0.309 412 V C -0.907 175.179 176.094 -0.013 0.000 1.130 412 V CA -1.473 60.790 62.300 -0.061 0.000 0.964 412 V CB 1.866 33.681 31.823 -0.012 0.000 1.029 412 V HN 0.629 nan 8.190 nan 0.000 0.427 413 D N 2.533 122.957 120.400 0.040 0.000 2.648 413 D HA -0.029 4.617 4.640 0.010 0.000 0.229 413 D C 0.989 177.344 176.300 0.092 0.000 1.119 413 D CA 0.699 54.730 54.000 0.053 0.000 0.850 413 D CB 0.947 41.785 40.800 0.064 0.000 1.169 413 D HN 0.883 nan 8.370 nan 0.000 0.489 414 K N 1.745 122.189 120.400 0.073 0.000 2.286 414 K HA -0.231 4.095 4.320 0.010 0.000 0.203 414 K C 1.754 178.463 176.600 0.182 0.000 1.045 414 K CA 1.417 57.778 56.287 0.124 0.000 0.935 414 K CB 0.113 32.660 32.500 0.079 0.000 0.737 414 K HN 0.457 nan 8.250 nan 0.000 0.460 415 S N 0.411 116.189 115.700 0.131 0.000 2.338 415 S HA -0.162 4.314 4.470 0.010 0.000 0.218 415 S C 1.944 176.628 174.600 0.141 0.000 1.032 415 S CA 0.764 59.032 58.200 0.113 0.000 0.999 415 S CB -0.386 62.859 63.200 0.076 0.000 0.905 415 S HN 0.364 nan 8.310 nan 0.000 0.439 416 R N 0.069 120.672 120.500 0.172 0.000 2.112 416 R HA -0.140 4.206 4.340 0.010 0.000 0.242 416 R C 2.302 178.788 176.300 0.311 0.000 1.137 416 R CA 1.938 58.169 56.100 0.218 0.000 0.944 416 R CB -0.675 29.798 30.300 0.289 0.000 0.857 416 R HN 0.759 nan 8.270 nan 0.000 0.435 417 W N 1.805 123.227 121.300 0.204 0.000 2.338 417 W HA -0.219 4.446 4.660 0.007 0.000 0.304 417 W C 1.295 177.894 176.519 0.134 0.000 1.212 417 W CA 1.323 58.790 57.345 0.203 0.000 1.264 417 W CB -0.046 29.442 29.460 0.047 0.000 1.142 417 W HN 0.209 nan 8.180 nan 0.000 0.512 418 Q N 0.227 120.093 119.800 0.110 0.000 2.311 418 Q HA -0.139 4.206 4.340 0.010 0.000 0.203 418 Q C 1.827 177.789 176.000 -0.062 0.000 0.954 418 Q CA 0.981 56.771 55.803 -0.021 0.000 0.885 418 Q CB -0.406 28.386 28.738 0.091 0.000 0.963 418 Q HN 0.564 nan 8.270 nan 0.000 0.471 419 Q N -0.384 119.405 119.800 -0.018 0.000 2.431 419 Q HA 0.072 4.418 4.340 0.010 0.000 0.210 419 Q C 0.762 176.714 176.000 -0.079 0.000 0.958 419 Q CA 0.387 56.172 55.803 -0.030 0.000 0.957 419 Q CB 0.194 28.934 28.738 0.003 0.000 1.007 419 Q HN 0.531 nan 8.270 nan 0.000 0.511 420 G N 0.951 109.659 108.800 -0.154 0.000 2.184 420 G HA2 -0.271 3.694 3.960 0.010 0.000 0.264 420 G HA3 -0.271 3.694 3.960 0.010 0.000 0.264 420 G C 0.138 174.934 174.900 -0.174 0.000 0.975 420 G CA -0.041 44.940 45.100 -0.198 0.000 0.642 420 G HN 0.340 nan 8.290 nan 0.000 0.536 421 N N -0.026 118.595 118.700 -0.131 0.000 2.345 421 N HA 0.253 4.999 4.740 0.010 0.000 0.243 421 N C 0.434 175.801 175.510 -0.239 0.000 1.246 421 N CA 0.799 53.723 53.050 -0.210 0.000 0.863 421 N CB 1.086 39.403 38.487 -0.284 0.000 1.096 421 N HN 0.242 nan 8.380 nan 0.000 0.446 422 V N 2.923 122.645 119.914 -0.321 0.000 2.483 422 V HA 0.523 4.649 4.120 0.010 0.000 0.295 422 V C -0.304 175.604 176.094 -0.310 0.000 1.035 422 V CA -0.547 61.671 62.300 -0.137 0.000 0.896 422 V CB 0.769 32.563 31.823 -0.048 0.000 0.986 422 V HN 0.374 nan 8.190 nan 0.000 0.447 423 F N 0.819 120.887 119.950 0.196 0.000 2.618 423 F HA 0.801 5.333 4.527 0.007 0.000 0.332 423 F C 0.406 176.364 175.800 0.263 0.000 1.061 423 F CA -0.807 57.349 58.000 0.261 0.000 0.974 423 F CB 2.217 41.434 39.000 0.361 0.000 1.310 423 F HN 0.349 nan 8.300 nan 0.000 0.491 424 S N 0.036 116.002 115.700 0.445 0.000 2.572 424 S HA 0.322 4.798 4.470 0.010 0.000 0.274 424 S C -1.614 172.931 174.600 -0.092 0.000 1.150 424 S CA -0.678 57.620 58.200 0.164 0.000 0.944 424 S CB 1.639 64.888 63.200 0.083 0.000 1.071 424 S HN 0.834 nan 8.310 nan 0.000 0.479 425 c N 4.131 122.445 118.600 -0.476 0.000 2.303 425 c HA 0.651 5.227 4.570 0.010 0.000 0.341 425 c C 0.355 174.128 174.090 -0.529 0.000 1.244 425 c CA -0.315 55.458 56.329 -0.926 0.000 1.765 425 c CB -1.325 40.525 42.510 -1.100 0.000 2.379 425 c HN 0.816 nan 8.230 nan 0.000 0.530 426 S N 5.077 120.514 115.700 -0.439 0.000 2.438 426 S HA 0.541 5.017 4.470 0.010 0.000 0.293 426 S C -0.403 173.949 174.600 -0.412 0.000 1.141 426 S CA -0.562 57.385 58.200 -0.423 0.000 1.080 426 S CB 1.153 64.276 63.200 -0.127 0.000 0.978 426 S HN 0.676 nan 8.310 nan 0.000 0.479 427 V N 5.008 124.618 119.914 -0.508 0.000 2.495 427 V HA 0.470 4.596 4.120 0.010 0.000 0.298 427 V C -0.277 175.659 176.094 -0.263 0.000 1.031 427 V CA -0.555 61.541 62.300 -0.339 0.000 0.871 427 V CB 1.488 33.117 31.823 -0.323 0.000 0.988 427 V HN 0.877 nan 8.190 nan 0.000 0.432 428 M N 5.107 124.643 119.600 -0.107 0.000 2.085 428 M HA 0.556 5.041 4.480 0.010 0.000 0.309 428 M C -1.047 175.275 176.300 0.037 0.000 0.947 428 M CA -0.371 54.943 55.300 0.023 0.000 0.918 428 M CB 1.485 34.141 32.600 0.093 0.000 1.504 428 M HN 0.799 nan 8.290 nan 0.000 0.420 429 H N 0.759 119.788 119.070 -0.068 0.000 2.961 429 H HA 0.209 4.771 4.556 0.010 0.000 0.371 429 H C 0.439 175.687 175.328 -0.132 0.000 1.190 429 H CA -0.436 55.550 56.048 -0.104 0.000 1.138 429 H CB 1.895 31.598 29.762 -0.099 0.000 1.816 429 H HN 0.776 nan 8.280 nan 0.000 0.551 430 E N 2.356 122.163 120.200 -0.655 0.000 2.072 430 E HA -0.106 4.250 4.350 0.010 0.000 0.191 430 E C 1.058 177.612 176.600 -0.077 0.000 0.985 430 E CA 1.101 57.119 56.400 -0.637 0.000 0.801 430 E CB -0.111 29.267 29.700 -0.537 0.000 0.750 430 E HN 0.477 nan 8.360 nan 0.000 0.452 431 A N 1.245 124.108 122.820 0.072 0.000 2.258 431 A HA 0.194 4.520 4.320 0.010 0.000 0.206 431 A C 0.773 178.518 177.584 0.269 0.000 1.222 431 A CA 0.099 52.290 52.037 0.256 0.000 0.822 431 A CB -0.482 18.732 19.000 0.358 0.000 0.804 431 A HN 0.201 nan 8.150 nan 0.000 0.483 432 L N -1.139 120.251 121.223 0.278 0.000 2.352 432 L HA 0.361 4.707 4.340 0.010 0.000 0.269 432 L C 0.943 177.983 176.870 0.283 0.000 1.034 432 L CA -1.195 53.787 54.840 0.237 0.000 0.806 432 L CB 0.789 42.965 42.059 0.196 0.000 1.244 432 L HN 0.465 nan 8.230 nan 0.000 0.447 433 H N 1.297 120.437 119.070 0.117 0.000 2.540 433 H HA -0.056 4.506 4.556 0.010 0.000 0.383 433 H C 0.578 175.954 175.328 0.081 0.000 1.859 433 H CA 0.506 56.601 56.048 0.078 0.000 1.451 433 H CB 0.205 29.998 29.762 0.051 0.000 1.584 433 H HN 0.577 nan 8.280 nan 0.000 0.575 434 N N 0.437 118.806 118.700 -0.552 0.000 2.244 434 N HA -0.339 4.407 4.740 0.010 0.000 0.237 434 N C -0.710 174.745 175.510 -0.091 0.000 1.246 434 N CA 1.175 53.985 53.050 -0.400 0.000 0.797 434 N CB -1.025 37.236 38.487 -0.377 0.000 1.197 434 N HN 0.703 nan 8.380 nan 0.000 0.608 435 H N -3.671 115.414 119.070 0.024 0.000 2.791 435 H HA -0.254 4.308 4.556 0.010 0.000 0.302 435 H C -0.846 174.571 175.328 0.149 0.000 1.198 435 H CA 0.847 56.938 56.048 0.072 0.000 1.145 435 H CB -1.518 28.272 29.762 0.046 0.000 1.385 435 H HN 0.545 nan 8.280 nan 0.000 0.409 436 Y N -0.254 120.094 120.300 0.080 0.000 2.393 436 Y HA 0.372 4.928 4.550 0.010 0.000 0.320 436 Y C -1.360 174.544 175.900 0.006 0.000 1.241 436 Y CA -0.145 57.969 58.100 0.023 0.000 1.122 436 Y CB 1.734 40.193 38.460 -0.001 0.000 1.322 436 Y HN 0.156 nan 8.280 nan 0.000 0.441 437 T N 5.123 119.393 114.554 -0.473 0.000 2.909 437 T HA 0.528 4.884 4.350 0.010 0.000 0.299 437 T C -1.966 172.370 174.700 -0.607 0.000 1.073 437 T CA -0.463 61.438 62.100 -0.332 0.000 0.999 437 T CB 1.853 70.614 68.868 -0.179 0.000 1.098 437 T HN 0.810 nan 8.240 nan 0.000 0.477 438 Q N 2.547 122.149 119.800 -0.330 0.000 2.321 438 Q HA 0.635 4.981 4.340 0.010 0.000 0.270 438 Q C -1.556 174.354 176.000 -0.149 0.000 1.032 438 Q CA -0.918 54.721 55.803 -0.272 0.000 0.784 438 Q CB 1.352 30.048 28.738 -0.071 0.000 1.264 438 Q HN 0.471 nan 8.270 nan 0.000 0.448 439 K N 1.512 121.809 120.400 -0.171 0.000 2.292 439 K HA 0.507 4.833 4.320 0.010 0.000 0.257 439 K C -1.382 175.200 176.600 -0.029 0.000 0.940 439 K CA -0.376 55.851 56.287 -0.099 0.000 0.811 439 K CB 1.965 34.386 32.500 -0.130 0.000 1.120 439 K HN 0.574 nan 8.250 nan 0.000 0.428 440 S N 3.398 119.125 115.700 0.045 0.000 2.585 440 S HA 0.560 5.036 4.470 0.010 0.000 0.277 440 S C -0.750 173.977 174.600 0.211 0.000 1.241 440 S CA -0.784 57.492 58.200 0.128 0.000 1.041 440 S CB 0.562 63.822 63.200 0.101 0.000 0.987 440 S HN 0.551 nan 8.310 nan 0.000 0.512 441 L N 2.488 123.915 121.223 0.340 0.000 2.408 441 L HA 0.711 5.057 4.340 0.010 0.000 0.268 441 L C -0.939 176.231 176.870 0.499 0.000 0.986 441 L CA -0.192 54.923 54.840 0.459 0.000 0.820 441 L CB 1.872 44.284 42.059 0.588 0.000 1.303 441 L HN 0.925 nan 8.230 nan 0.000 0.411 442 S N 3.215 119.129 115.700 0.356 0.000 2.578 442 S HA 0.352 4.828 4.470 0.010 0.000 0.285 442 S C -1.223 173.197 174.600 -0.301 0.000 1.126 442 S CA -0.868 57.310 58.200 -0.038 0.000 0.878 442 S CB 1.410 64.599 63.200 -0.019 0.000 1.091 442 S HN 0.493 nan 8.310 nan 0.000 0.450 443 L N 2.207 122.879 121.223 -0.919 0.000 2.483 443 L HA 0.742 5.088 4.340 0.010 0.000 0.276 443 L C 0.355 177.093 176.870 -0.220 0.000 1.213 443 L CA 2.454 56.927 54.840 -0.611 0.000 0.843 443 L CB 0.260 41.781 42.059 -0.897 0.000 1.107 443 L HN 1.519 nan 8.230 nan 0.000 0.487 444 S N 0.000 115.655 115.700 -0.074 0.000 2.498 444 S HA 0.000 4.476 4.470 0.010 0.000 0.327 444 S CA 0.000 nan 58.200 nan 0.000 1.107 444 S CB 0.000 nan 63.200 nan 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517