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 3en7_1_A DATA FIRST_RESID 256 DATA SEQUENCE AKDAWEIPRE SLRLEVKLGQ XXXGEVWMGT WNXXTRVAIK TLKPXXXXXX DATA SEQUENCE XFLQEAQVMK KLRHEKLVQL YAVVSEEPIY IVTEYMSKGS LLDFLKGEMG DATA SEQUENCE KYLRLPQLVD MAAQIASGMA YVERMNYVHR DLRAANILVG ENLVCKVADF DATA SEQUENCE XXXXXXXXXX XXXXXXXXXP IKWTAPEAAL YGRFTIKSDV WSFGILLTEL DATA SEQUENCE TTKGRVPYPG MVNREVLDQV ERGYRMPCPP ECPESLHDLM CQCWRKDPEE DATA SEQUENCE RPTFEYLQAF LEDYFTSTEP QYQPGENL 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 256 A HA 0.000 nan 4.320 nan 0.000 0.244 256 A C 0.000 177.602 177.584 0.029 0.000 1.274 256 A CA 0.000 52.048 52.037 0.019 0.000 0.836 256 A CB 0.000 19.008 19.000 0.013 0.000 0.831 257 K N 1.598 122.017 120.400 0.032 0.000 2.485 257 K HA 0.440 4.612 4.320 -0.247 0.000 0.277 257 K C -0.162 176.474 176.600 0.061 0.000 0.990 257 K CA 0.629 56.944 56.287 0.048 0.000 0.994 257 K CB -0.552 31.975 32.500 0.045 0.000 0.906 257 K HN 0.940 nan 8.250 nan 0.000 0.488 258 D N -0.237 120.219 120.400 0.093 0.000 2.487 258 D HA 0.491 4.983 4.640 -0.247 0.000 0.262 258 D C 0.903 177.267 176.300 0.106 0.000 1.130 258 D CA -0.080 53.985 54.000 0.108 0.000 1.038 258 D CB 1.171 42.064 40.800 0.155 0.000 1.142 258 D HN 0.427 nan 8.370 nan 0.000 0.575 259 A N -0.643 122.204 122.820 0.044 0.000 2.248 259 A HA -0.006 4.166 4.320 -0.247 0.000 0.210 259 A C 1.244 178.778 177.584 -0.083 0.000 1.174 259 A CA 0.177 52.186 52.037 -0.045 0.000 0.750 259 A CB -1.160 17.762 19.000 -0.130 0.000 0.780 259 A HN 0.642 nan 8.150 nan 0.000 0.478 260 W N -0.348 120.980 121.300 0.046 0.000 3.003 260 W HA 0.232 4.749 4.660 -0.237 0.000 0.257 260 W C 0.846 177.397 176.519 0.054 0.000 1.308 260 W CA -0.042 57.335 57.345 0.054 0.000 1.529 260 W CB 0.340 29.820 29.460 0.034 0.000 1.115 260 W HN 0.258 nan 8.180 nan 0.000 0.659 261 E N 1.506 121.849 120.200 0.239 0.000 2.384 261 E HA 0.350 4.552 4.350 -0.247 0.000 0.266 261 E C -0.064 176.628 176.600 0.154 0.000 1.012 261 E CA 0.372 56.867 56.400 0.159 0.000 0.901 261 E CB 0.310 30.073 29.700 0.104 0.000 0.967 261 E HN 0.058 nan 8.360 nan 0.000 0.435 262 I N 2.850 123.508 120.570 0.145 0.000 3.074 262 I HA 0.698 4.720 4.170 -0.247 0.000 0.310 262 I C -2.429 173.759 176.117 0.118 0.000 1.153 262 I CA -2.258 59.150 61.300 0.180 0.000 0.993 262 I CB 1.993 40.165 38.000 0.287 0.000 1.237 262 I HN 0.594 nan 8.210 nan 0.000 0.443 263 P HA 0.542 nan 4.420 nan 0.000 0.290 263 P C 0.829 178.174 177.300 0.075 0.000 1.276 263 P CA 0.341 63.484 63.100 0.071 0.000 0.808 263 P CB 1.296 33.034 31.700 0.065 0.000 0.966 264 R N 2.460 122.966 120.500 0.010 0.000 2.133 264 R HA -0.244 3.948 4.340 -0.247 0.000 0.247 264 R C 2.229 178.571 176.300 0.069 0.000 1.151 264 R CA 2.906 59.009 56.100 0.005 0.000 0.971 264 R CB -2.322 27.908 30.300 -0.117 0.000 0.866 264 R HN 0.680 nan 8.270 nan 0.000 0.447 265 E N 0.827 121.059 120.200 0.054 0.000 2.273 265 E HA -0.190 4.012 4.350 -0.247 0.000 0.198 265 E C 2.062 178.723 176.600 0.103 0.000 1.002 265 E CA 1.803 58.241 56.400 0.063 0.000 0.828 265 E CB -0.880 28.845 29.700 0.042 0.000 0.747 265 E HN 0.993 nan 8.360 nan 0.000 0.491 266 S N -1.112 114.684 115.700 0.161 0.000 2.603 266 S HA 0.377 4.699 4.470 -0.247 0.000 0.220 266 S C 0.518 175.321 174.600 0.339 0.000 0.967 266 S CA -0.220 58.129 58.200 0.248 0.000 0.920 266 S CB -0.258 63.152 63.200 0.350 0.000 0.773 266 S HN 0.363 nan 8.310 nan 0.000 0.529 267 L N 1.465 122.823 121.223 0.225 0.000 2.356 267 L HA 0.691 4.883 4.340 -0.247 0.000 0.277 267 L C 0.318 177.254 176.870 0.110 0.000 0.996 267 L CA -0.711 54.239 54.840 0.183 0.000 0.822 267 L CB 1.735 43.876 42.059 0.136 0.000 1.256 267 L HN 0.132 nan 8.230 nan 0.000 0.413 268 R N 3.679 124.237 120.500 0.098 0.000 2.278 268 R HA 0.583 4.775 4.340 -0.247 0.000 0.322 268 R C -0.883 175.431 176.300 0.024 0.000 1.058 268 R CA -0.660 55.470 56.100 0.049 0.000 0.991 268 R CB 0.263 30.597 30.300 0.057 0.000 1.140 268 R HN 0.456 nan 8.270 nan 0.000 0.518 269 L N 1.916 123.107 121.223 -0.053 0.000 2.453 269 L HA 0.215 4.407 4.340 -0.247 0.000 0.272 269 L C 0.988 177.902 176.870 0.073 0.000 1.182 269 L CA 0.935 55.728 54.840 -0.078 0.000 0.858 269 L CB 1.154 42.918 42.059 -0.493 0.000 1.120 269 L HN 0.890 nan 8.230 nan 0.000 0.474 270 E N 1.309 121.695 120.200 0.310 0.000 3.863 270 E HA 0.195 4.397 4.350 -0.247 0.000 0.197 270 E C -0.784 176.045 176.600 0.382 0.000 1.299 270 E CA -0.339 56.236 56.400 0.292 0.000 1.522 270 E CB 0.293 30.072 29.700 0.132 0.000 1.732 270 E HN 0.247 nan 8.360 nan 0.000 0.560 271 V N 2.700 122.737 119.914 0.204 0.000 2.432 271 V HA 0.422 4.394 4.120 -0.247 0.000 0.275 271 V C 0.244 176.143 176.094 -0.325 0.000 1.043 271 V CA -0.444 61.842 62.300 -0.024 0.000 0.925 271 V CB 0.568 32.368 31.823 -0.039 0.000 0.985 271 V HN 0.310 nan 8.190 nan 0.000 0.466 272 K N 4.192 124.096 120.400 -0.827 0.000 2.350 272 K HA 0.536 4.708 4.320 -0.247 0.000 0.279 272 K C 0.289 176.547 176.600 -0.570 0.000 1.027 272 K CA 0.028 55.547 56.287 -1.280 0.000 0.969 272 K CB 0.254 32.043 32.500 -1.186 0.000 0.954 272 K HN 0.742 nan 8.250 nan 0.000 0.474 273 L N 0.477 121.425 121.223 -0.459 0.000 2.609 273 L HA 0.373 4.565 4.340 -0.247 0.000 0.230 273 L C 1.080 177.849 176.870 -0.169 0.000 1.064 273 L CA 0.383 55.098 54.840 -0.210 0.000 0.873 273 L CB 1.141 43.147 42.059 -0.089 0.000 1.139 273 L HN 0.919 nan 8.230 nan 0.000 0.490 274 G N -0.687 107.995 108.800 -0.197 0.000 2.633 274 G HA2 0.542 4.354 3.960 -0.247 0.000 0.299 274 G HA3 0.542 4.354 3.960 -0.247 0.000 0.299 274 G C -1.528 173.310 174.900 -0.103 0.000 1.501 274 G CA 0.221 45.245 45.100 -0.126 0.000 0.887 274 G HN -0.017 nan 8.290 nan 0.000 0.561 280 E N -1.750 118.506 120.200 0.093 0.000 2.430 280 E HA 0.555 4.757 4.350 -0.247 0.000 0.279 280 E C -1.688 174.985 176.600 0.122 0.000 1.003 280 E CA -0.818 55.650 56.400 0.114 0.000 0.801 280 E CB 3.046 32.891 29.700 0.243 0.000 1.313 280 E HN 0.326 nan 8.360 nan 0.000 0.459 281 V N 1.552 121.493 119.914 0.046 0.000 2.444 281 V HA 0.408 4.380 4.120 -0.247 0.000 0.294 281 V C -1.356 174.726 176.094 -0.021 0.000 1.022 281 V CA -0.662 61.667 62.300 0.048 0.000 0.850 281 V CB 0.658 32.477 31.823 -0.008 0.000 0.992 281 V HN 0.560 nan 8.190 nan 0.000 0.426 282 W N 4.123 125.381 121.300 -0.069 0.000 2.666 282 W HA 0.674 5.185 4.660 -0.249 0.000 0.334 282 W C 0.147 176.649 176.519 -0.029 0.000 1.051 282 W CA -0.659 56.651 57.345 -0.058 0.000 1.224 282 W CB 1.830 31.225 29.460 -0.109 0.000 1.405 282 W HN 0.353 nan 8.180 nan 0.000 0.513 283 M N 2.772 122.484 119.600 0.186 0.000 2.274 283 M HA 0.661 4.993 4.480 -0.247 0.000 0.344 283 M C 0.251 176.606 176.300 0.091 0.000 1.161 283 M CA 0.454 55.808 55.300 0.090 0.000 1.126 283 M CB 0.673 33.237 32.600 -0.059 0.000 1.522 283 M HN 0.665 nan 8.290 nan 0.000 0.461 284 G N 1.957 110.774 108.800 0.028 0.000 2.731 284 G HA2 0.651 4.463 3.960 -0.247 0.000 0.309 284 G HA3 0.651 4.463 3.960 -0.247 0.000 0.309 284 G C -1.726 173.213 174.900 0.064 0.000 1.273 284 G CA -0.398 44.734 45.100 0.054 0.000 0.798 284 G HN 0.592 nan 8.290 nan 0.000 0.509 285 T N -0.545 114.077 114.554 0.112 0.000 2.956 285 T HA 0.572 4.774 4.350 -0.247 0.000 0.312 285 T C -2.209 172.662 174.700 0.285 0.000 1.151 285 T CA -0.116 62.079 62.100 0.158 0.000 1.024 285 T CB 2.229 71.156 68.868 0.097 0.000 1.140 285 T HN 0.755 nan 8.240 nan 0.000 0.473 286 W N 2.957 124.282 121.300 0.041 0.000 4.020 286 W HA 0.500 5.014 4.660 -0.242 0.000 0.293 286 W C -1.832 174.698 176.519 0.018 0.000 1.236 286 W CA -0.502 56.869 57.345 0.042 0.000 1.265 286 W CB 0.807 30.313 29.460 0.078 0.000 1.248 286 W HN 0.603 nan 8.180 nan 0.000 0.501 291 R N 2.923 123.522 120.500 0.165 0.000 2.389 291 R HA 0.670 4.862 4.340 -0.247 0.000 0.295 291 R C -0.202 176.230 176.300 0.220 0.000 1.075 291 R CA -0.241 55.929 56.100 0.117 0.000 1.005 291 R CB 0.391 30.707 30.300 0.026 0.000 0.987 291 R HN 0.553 nan 8.270 nan 0.000 0.452 292 V N 0.146 120.162 119.914 0.170 0.000 3.188 292 V HA 0.816 4.788 4.120 -0.247 0.000 0.305 292 V C -1.031 175.147 176.094 0.140 0.000 1.232 292 V CA -1.069 61.357 62.300 0.210 0.000 1.043 292 V CB 1.777 33.737 31.823 0.228 0.000 1.068 292 V HN 0.886 nan 8.190 nan 0.000 0.439 293 A N 2.562 125.457 122.820 0.124 0.000 2.301 293 A HA 0.909 5.081 4.320 -0.247 0.000 0.312 293 A C -0.716 176.870 177.584 0.003 0.000 1.182 293 A CA -0.495 51.606 52.037 0.106 0.000 0.826 293 A CB 0.463 19.515 19.000 0.087 0.000 1.134 293 A HN 0.960 nan 8.150 nan 0.000 0.501 294 I N 1.735 122.312 120.570 0.012 0.000 2.410 294 I HA 0.304 4.326 4.170 -0.247 0.000 0.286 294 I C 0.077 176.171 176.117 -0.037 0.000 1.009 294 I CA -0.269 60.989 61.300 -0.069 0.000 1.111 294 I CB 1.909 39.785 38.000 -0.207 0.000 1.262 294 I HN 0.670 nan 8.210 nan 0.000 0.443 295 K N 4.624 124.999 120.400 -0.043 0.000 2.249 295 K HA 0.635 4.807 4.320 -0.247 0.000 0.280 295 K C -0.276 176.312 176.600 -0.020 0.000 1.033 295 K CA -0.182 56.097 56.287 -0.013 0.000 0.946 295 K CB 0.809 33.298 32.500 -0.017 0.000 1.005 295 K HN 0.737 nan 8.250 nan 0.000 0.469 296 T N 1.661 116.224 114.554 0.014 0.000 2.876 296 T HA 0.560 4.762 4.350 -0.247 0.000 0.289 296 T C -0.653 174.097 174.700 0.083 0.000 1.014 296 T CA -1.018 61.114 62.100 0.053 0.000 0.986 296 T CB 0.721 69.579 68.868 -0.018 0.000 1.021 296 T HN 0.374 nan 8.240 nan 0.000 0.458 297 L N 1.770 123.055 121.223 0.103 0.000 2.325 297 L HA 0.701 4.893 4.340 -0.247 0.000 0.281 297 L C 0.678 177.588 176.870 0.066 0.000 1.004 297 L CA -1.213 53.667 54.840 0.067 0.000 0.823 297 L CB 1.329 43.416 42.059 0.047 0.000 1.236 297 L HN 0.990 nan 8.230 nan 0.000 0.415 298 K N 3.895 124.327 120.400 0.054 0.000 2.447 298 K HA 0.348 4.520 4.320 -0.247 0.000 0.281 298 K C -1.796 174.825 176.600 0.033 0.000 1.031 298 K CA -1.028 55.288 56.287 0.047 0.000 1.019 298 K CB -1.256 31.268 32.500 0.041 0.000 0.918 298 K HN 0.516 nan 8.250 nan 0.000 0.476 308 L N 0.172 121.388 121.223 -0.013 0.000 2.189 308 L HA 0.433 4.625 4.340 -0.247 0.000 0.199 308 L C 2.411 179.273 176.870 -0.013 0.000 1.074 308 L CA 2.809 57.642 54.840 -0.012 0.000 0.783 308 L CB -1.963 40.096 42.059 0.000 0.000 0.955 308 L HN 1.517 nan 8.230 nan 0.000 0.460 309 Q N 0.577 120.374 119.800 -0.006 0.000 2.045 309 Q HA -0.186 4.006 4.340 -0.247 0.000 0.206 309 Q C 1.953 177.947 176.000 -0.009 0.000 0.991 309 Q CA 2.768 58.570 55.803 -0.002 0.000 0.851 309 Q CB -1.584 27.154 28.738 0.001 0.000 0.911 309 Q HN 1.329 nan 8.270 nan 0.000 0.418 310 E N -0.122 120.069 120.200 -0.015 0.000 2.330 310 E HA 0.590 4.792 4.350 -0.247 0.000 0.210 310 E C 1.068 177.644 176.600 -0.041 0.000 1.256 310 E CA 0.595 56.982 56.400 -0.021 0.000 1.346 310 E CB -0.745 28.943 29.700 -0.021 0.000 1.308 310 E HN 1.023 nan 8.360 nan 0.000 0.441 311 A N -1.535 121.251 122.820 -0.056 0.000 2.548 311 A HA 0.445 4.617 4.320 -0.247 0.000 0.236 311 A C 2.175 179.674 177.584 -0.141 0.000 1.246 311 A CA 1.189 53.165 52.037 -0.102 0.000 0.993 311 A CB 0.049 18.986 19.000 -0.104 0.000 1.209 311 A HN 0.666 nan 8.150 nan 0.000 0.570 312 Q N 0.006 119.756 119.800 -0.083 0.000 2.234 312 Q HA -0.084 4.108 4.340 -0.247 0.000 0.206 312 Q C 1.986 177.927 176.000 -0.098 0.000 0.980 312 Q CA 2.141 57.906 55.803 -0.064 0.000 0.869 312 Q CB -1.402 27.339 28.738 0.005 0.000 0.912 312 Q HN 0.633 nan 8.270 nan 0.000 0.436 313 V N 0.186 120.034 119.914 -0.109 0.000 2.233 313 V HA -0.320 3.652 4.120 -0.247 0.000 0.247 313 V C 2.496 178.332 176.094 -0.430 0.000 1.050 313 V CA 2.326 64.499 62.300 -0.213 0.000 1.010 313 V CB -0.571 31.166 31.823 -0.143 0.000 0.637 313 V HN 0.743 nan 8.190 nan 0.000 0.444 314 M N -0.725 118.638 119.600 -0.394 0.000 2.319 314 M HA -0.124 4.208 4.480 -0.247 0.000 0.265 314 M C 2.084 178.110 176.300 -0.457 0.000 1.068 314 M CA 1.573 56.597 55.300 -0.461 0.000 1.118 314 M CB -0.111 32.279 32.600 -0.351 0.000 1.395 314 M HN 0.221 nan 8.290 nan 0.000 0.435 315 K N -0.344 119.777 120.400 -0.464 0.000 2.228 315 K HA -0.048 4.124 4.320 -0.247 0.000 0.202 315 K C 1.628 178.182 176.600 -0.077 0.000 1.051 315 K CA 0.802 56.796 56.287 -0.488 0.000 0.960 315 K CB 0.111 32.286 32.500 -0.541 0.000 0.743 315 K HN 0.302 nan 8.250 nan 0.000 0.458 316 K N 0.392 120.720 120.400 -0.121 0.000 2.361 316 K HA 0.105 4.277 4.320 -0.247 0.000 0.196 316 K C 0.182 176.741 176.600 -0.069 0.000 1.039 316 K CA 0.401 56.666 56.287 -0.036 0.000 1.001 316 K CB 0.359 32.849 32.500 -0.016 0.000 0.795 316 K HN 0.098 nan 8.250 nan 0.000 0.495 317 L N 2.436 123.547 121.223 -0.187 0.000 2.297 317 L HA 0.308 4.500 4.340 -0.247 0.000 0.277 317 L C -0.158 176.725 176.870 0.021 0.000 1.040 317 L CA -0.532 54.262 54.840 -0.077 0.000 0.867 317 L CB 0.878 42.730 42.059 -0.346 0.000 1.244 317 L HN -0.027 nan 8.230 nan 0.000 0.433 318 R N 3.924 124.493 120.500 0.115 0.000 2.295 318 R HA 0.498 4.690 4.340 -0.247 0.000 0.324 318 R C -1.315 174.891 176.300 -0.157 0.000 0.968 318 R CA -0.384 55.732 56.100 0.026 0.000 0.837 318 R CB 1.009 31.362 30.300 0.089 0.000 1.133 318 R HN 0.609 nan 8.270 nan 0.000 0.450 319 H N 2.708 121.572 119.070 -0.342 0.000 3.094 319 H HA 0.052 4.457 4.556 -0.251 0.000 0.346 319 H C -0.277 174.914 175.328 -0.229 0.000 1.238 319 H CA -0.332 55.421 56.048 -0.491 0.000 1.209 319 H CB 1.789 30.891 29.762 -1.099 0.000 1.911 319 H HN 0.705 nan 8.280 nan 0.000 0.540 320 E N 1.613 121.381 120.200 -0.720 0.000 2.187 320 E HA -0.156 4.046 4.350 -0.247 0.000 0.199 320 E C 0.574 177.100 176.600 -0.124 0.000 1.004 320 E CA 1.379 57.547 56.400 -0.386 0.000 0.813 320 E CB 0.229 29.660 29.700 -0.449 0.000 0.736 320 E HN 0.304 nan 8.360 nan 0.000 0.468 321 K N -0.086 120.360 120.400 0.077 0.000 2.514 321 K HA 0.244 4.416 4.320 -0.247 0.000 0.207 321 K C -0.646 176.045 176.600 0.153 0.000 1.035 321 K CA -0.225 56.143 56.287 0.135 0.000 1.113 321 K CB 0.642 33.249 32.500 0.179 0.000 0.846 321 K HN 0.010 nan 8.250 nan 0.000 0.491 322 L N 0.701 122.015 121.223 0.151 0.000 2.362 322 L HA 0.320 4.512 4.340 -0.247 0.000 0.275 322 L C -0.312 176.606 176.870 0.081 0.000 0.998 322 L CA -1.022 53.913 54.840 0.159 0.000 0.820 322 L CB 1.987 44.162 42.059 0.192 0.000 1.270 322 L HN -0.191 nan 8.230 nan 0.000 0.415 323 V N 2.371 122.328 119.914 0.072 0.000 2.617 323 V HA 0.072 4.044 4.120 -0.247 0.000 0.304 323 V C 0.359 176.435 176.094 -0.031 0.000 1.040 323 V CA -0.342 61.956 62.300 -0.003 0.000 1.149 323 V CB 0.492 32.300 31.823 -0.025 0.000 0.914 323 V HN 0.789 nan 8.190 nan 0.000 0.487 324 Q N 3.803 123.562 119.800 -0.069 0.000 2.279 324 Q HA 0.421 4.613 4.340 -0.247 0.000 0.256 324 Q C -0.856 175.047 176.000 -0.162 0.000 0.937 324 Q CA -0.337 55.439 55.803 -0.045 0.000 0.933 324 Q CB 1.325 30.114 28.738 0.086 0.000 1.189 324 Q HN 0.676 nan 8.270 nan 0.000 0.417 325 L N 5.031 126.195 121.223 -0.097 0.000 2.397 325 L HA 0.160 4.352 4.340 -0.247 0.000 0.271 325 L C -0.469 176.558 176.870 0.262 0.000 1.148 325 L CA 0.644 55.394 54.840 -0.150 0.000 0.825 325 L CB 0.389 42.190 42.059 -0.431 0.000 1.117 325 L HN 0.779 nan 8.230 nan 0.000 0.456 326 Y N 3.123 123.479 120.300 0.093 0.000 2.673 326 Y HA 0.673 5.081 4.550 -0.236 0.000 0.278 326 Y C 0.704 176.779 175.900 0.292 0.000 1.127 326 Y CA 0.022 58.248 58.100 0.210 0.000 1.261 326 Y CB -0.287 38.109 38.460 -0.107 0.000 1.412 326 Y HN 0.662 nan 8.280 nan 0.000 0.496 327 A N -0.384 122.568 122.820 0.220 0.000 2.564 327 A HA 0.684 4.856 4.320 -0.247 0.000 0.291 327 A C -1.662 175.959 177.584 0.061 0.000 1.102 327 A CA -0.067 52.096 52.037 0.210 0.000 0.660 327 A CB 0.928 19.918 19.000 -0.017 0.000 1.283 327 A HN 0.191 nan 8.150 nan 0.000 0.430 328 V N -2.137 117.835 119.914 0.097 0.000 2.962 328 V HA 0.874 4.846 4.120 -0.247 0.000 0.313 328 V C -1.074 175.049 176.094 0.047 0.000 1.099 328 V CA -0.763 61.562 62.300 0.042 0.000 0.971 328 V CB 1.613 33.447 31.823 0.019 0.000 1.028 328 V HN 1.037 nan 8.190 nan 0.000 0.430 329 V N 4.013 123.942 119.914 0.025 0.000 2.293 329 V HA 0.587 4.560 4.120 -0.247 0.000 0.275 329 V C 1.377 177.438 176.094 -0.055 0.000 1.021 329 V CA 0.756 63.030 62.300 -0.042 0.000 0.815 329 V CB 0.691 32.408 31.823 -0.176 0.000 1.025 329 V HN 1.262 nan 8.190 nan 0.000 0.448 330 S N 3.229 118.913 115.700 -0.028 0.000 2.754 330 S HA 0.455 4.777 4.470 -0.247 0.000 0.223 330 S C 0.794 175.371 174.600 -0.039 0.000 0.951 330 S CA 0.666 58.854 58.200 -0.021 0.000 0.954 330 S CB -0.212 62.990 63.200 0.003 0.000 0.780 330 S HN 0.928 nan 8.310 nan 0.000 0.509 331 E N 0.476 120.631 120.200 -0.075 0.000 2.176 331 E HA 0.634 4.837 4.350 -0.247 0.000 0.267 331 E C -0.333 176.200 176.600 -0.111 0.000 0.893 331 E CA -0.342 56.009 56.400 -0.081 0.000 0.761 331 E CB -0.230 29.421 29.700 -0.081 0.000 1.133 331 E HN 0.777 nan 8.360 nan 0.000 0.409 332 E N 3.062 123.220 120.200 -0.070 0.000 2.529 332 E HA 0.354 4.556 4.350 -0.247 0.000 0.259 332 E C -1.612 174.940 176.600 -0.080 0.000 0.966 332 E CA -0.723 55.643 56.400 -0.056 0.000 0.937 332 E CB -0.683 29.001 29.700 -0.026 0.000 0.923 332 E HN 0.555 nan 8.360 nan 0.000 0.468 333 P HA 0.472 nan 4.420 nan 0.000 0.276 333 P C 0.097 177.362 177.300 -0.057 0.000 1.243 333 P CA -0.088 63.005 63.100 -0.012 0.000 0.768 333 P CB 0.416 32.166 31.700 0.083 0.000 0.856 334 I N 4.254 124.838 120.570 0.024 0.000 2.692 334 I HA 0.194 4.216 4.170 -0.247 0.000 0.284 334 I C -0.320 175.963 176.117 0.276 0.000 1.159 334 I CA -0.170 61.155 61.300 0.041 0.000 1.423 334 I CB -0.854 37.166 38.000 0.033 0.000 1.380 334 I HN 0.273 nan 8.210 nan 0.000 0.580 335 Y N 5.806 126.082 120.300 -0.040 0.000 2.326 335 Y HA 0.709 5.111 4.550 -0.246 0.000 0.331 335 Y C 0.062 175.924 175.900 -0.063 0.000 0.962 335 Y CA -1.771 56.299 58.100 -0.050 0.000 1.167 335 Y CB 1.491 39.913 38.460 -0.064 0.000 1.148 335 Y HN 0.577 nan 8.280 nan 0.000 0.463 336 I N 3.935 124.545 120.570 0.068 0.000 2.353 336 I HA 0.432 4.454 4.170 -0.247 0.000 0.293 336 I C -0.485 175.595 176.117 -0.061 0.000 0.992 336 I CA -0.828 60.460 61.300 -0.021 0.000 1.268 336 I CB 1.330 39.297 38.000 -0.055 0.000 1.387 336 I HN 0.158 nan 8.210 nan 0.000 0.478 337 V N 5.101 124.954 119.914 -0.102 0.000 2.417 337 V HA 0.602 4.574 4.120 -0.247 0.000 0.291 337 V C 0.165 176.132 176.094 -0.212 0.000 1.024 337 V CA -0.360 61.846 62.300 -0.156 0.000 0.861 337 V CB 1.561 33.236 31.823 -0.247 0.000 0.985 337 V HN 0.919 nan 8.190 nan 0.000 0.436 338 T N 0.451 114.836 114.554 -0.282 0.000 2.865 338 T HA 0.593 4.795 4.350 -0.247 0.000 0.294 338 T C -0.346 173.916 174.700 -0.729 0.000 1.119 338 T CA -0.877 60.906 62.100 -0.528 0.000 1.007 338 T CB 1.804 70.484 68.868 -0.313 0.000 1.225 338 T HN 0.847 nan 8.240 nan 0.000 0.515 339 E N 0.465 120.024 120.200 -1.069 0.000 2.467 339 E HA -0.013 4.189 4.350 -0.247 0.000 0.264 339 E C -1.163 175.377 176.600 -0.101 0.000 1.020 339 E CA -0.597 55.516 56.400 -0.478 0.000 0.945 339 E CB 0.173 29.749 29.700 -0.206 0.000 0.942 339 E HN 0.649 nan 8.360 nan 0.000 0.449 340 Y N 3.487 123.759 120.300 -0.047 0.000 2.327 340 Y HA 0.222 4.631 4.550 -0.235 0.000 0.336 340 Y C -0.558 175.328 175.900 -0.025 0.000 1.035 340 Y CA -1.043 57.043 58.100 -0.024 0.000 1.165 340 Y CB 0.973 39.449 38.460 0.026 0.000 1.181 340 Y HN 0.465 nan 8.280 nan 0.000 0.494 341 M N 6.229 125.450 119.600 -0.631 0.000 2.080 341 M HA 0.113 4.445 4.480 -0.247 0.000 0.350 341 M C 1.195 177.021 176.300 -0.790 0.000 1.143 341 M CA -0.153 54.833 55.300 -0.523 0.000 1.064 341 M CB 0.704 33.111 32.600 -0.322 0.000 1.429 341 M HN 0.870 nan 8.290 nan 0.000 0.418 342 S N 2.104 117.451 115.700 -0.588 0.000 2.493 342 S HA -0.074 4.248 4.470 -0.247 0.000 0.243 342 S C 0.982 175.467 174.600 -0.193 0.000 0.991 342 S CA 1.036 59.026 58.200 -0.350 0.000 0.957 342 S CB 0.068 63.271 63.200 0.004 0.000 0.756 342 S HN 0.545 nan 8.310 nan 0.000 0.521 343 K N 1.015 121.277 120.400 -0.231 0.000 2.469 343 K HA 0.376 4.548 4.320 -0.247 0.000 0.204 343 K C 1.221 177.757 176.600 -0.108 0.000 1.047 343 K CA 0.366 56.573 56.287 -0.135 0.000 1.072 343 K CB 0.096 32.456 32.500 -0.235 0.000 0.863 343 K HN 0.462 nan 8.250 nan 0.000 0.530 344 G N 1.915 110.620 108.800 -0.158 0.000 2.601 344 G HA2 -0.330 3.482 3.960 -0.247 0.000 0.261 344 G HA3 -0.330 3.482 3.960 -0.247 0.000 0.261 344 G C -0.098 174.746 174.900 -0.093 0.000 1.289 344 G CA 0.024 45.060 45.100 -0.107 0.000 0.920 344 G HN 0.376 nan 8.290 nan 0.000 0.571 345 S N -0.482 115.189 115.700 -0.049 0.000 2.568 345 S HA 0.328 4.650 4.470 -0.247 0.000 0.282 345 S C 1.567 176.172 174.600 0.008 0.000 1.338 345 S CA 0.382 58.559 58.200 -0.038 0.000 1.045 345 S CB 1.485 64.666 63.200 -0.032 0.000 0.873 345 S HN 1.973 nan 8.310 nan 0.000 0.516 346 L N 2.228 123.450 121.223 -0.003 0.000 2.079 346 L HA -0.036 4.156 4.340 -0.247 0.000 0.210 346 L C 2.014 178.957 176.870 0.121 0.000 1.081 346 L CA 1.692 56.571 54.840 0.065 0.000 0.752 346 L CB -1.205 40.869 42.059 0.026 0.000 0.896 346 L HN 0.843 nan 8.230 nan 0.000 0.433 347 L N -0.329 120.929 121.223 0.059 0.000 2.017 347 L HA -0.192 4.000 4.340 -0.247 0.000 0.208 347 L C 2.080 178.992 176.870 0.070 0.000 1.073 347 L CA 1.990 56.864 54.840 0.057 0.000 0.745 347 L CB -1.087 40.982 42.059 0.017 0.000 0.894 347 L HN 0.312 nan 8.230 nan 0.000 0.432 348 D N -1.012 119.429 120.400 0.068 0.000 2.182 348 D HA -0.238 4.254 4.640 -0.247 0.000 0.201 348 D C 2.008 178.378 176.300 0.117 0.000 0.986 348 D CA 1.407 55.451 54.000 0.072 0.000 0.847 348 D CB -0.274 40.562 40.800 0.060 0.000 0.942 348 D HN 0.411 nan 8.370 nan 0.000 0.467 349 F N 1.177 121.122 119.950 -0.009 0.000 2.128 349 F HA -0.029 4.352 4.527 -0.243 0.000 0.295 349 F C 2.131 177.937 175.800 0.010 0.000 1.100 349 F CA 0.859 58.858 58.000 -0.000 0.000 1.260 349 F CB -0.323 38.673 39.000 -0.007 0.000 1.009 349 F HN -0.144 nan 8.300 nan 0.000 0.476 350 L N 0.020 121.273 121.223 0.050 0.000 2.131 350 L HA -0.224 3.968 4.340 -0.247 0.000 0.210 350 L C 2.141 178.968 176.870 -0.072 0.000 1.092 350 L CA 1.548 56.361 54.840 -0.044 0.000 0.759 350 L CB -0.602 41.481 42.059 0.039 0.000 0.903 350 L HN 0.072 nan 8.230 nan 0.000 0.435 351 K N -0.259 120.122 120.400 -0.032 0.000 2.400 351 K HA 0.084 4.256 4.320 -0.247 0.000 0.194 351 K C 1.200 177.769 176.600 -0.051 0.000 1.033 351 K CA 0.174 56.443 56.287 -0.030 0.000 1.021 351 K CB 0.145 32.646 32.500 0.001 0.000 0.808 351 K HN 0.299 nan 8.250 nan 0.000 0.505 352 G N 0.487 109.241 108.800 -0.077 0.000 2.508 352 G HA2 0.147 3.959 3.960 -0.247 0.000 0.278 352 G HA3 0.147 3.959 3.960 -0.247 0.000 0.278 352 G C 1.051 175.891 174.900 -0.099 0.000 1.389 352 G CA 0.335 45.392 45.100 -0.072 0.000 1.050 352 G HN 0.178 nan 8.290 nan 0.000 0.522 353 E N -0.994 119.172 120.200 -0.057 0.000 2.169 353 E HA -0.230 3.972 4.350 -0.247 0.000 0.202 353 E C 2.302 178.896 176.600 -0.010 0.000 1.016 353 E CA 1.978 58.370 56.400 -0.014 0.000 0.817 353 E CB -0.482 29.247 29.700 0.048 0.000 0.736 353 E HN 0.366 nan 8.360 nan 0.000 0.462 354 M N 0.065 119.587 119.600 -0.130 0.000 2.296 354 M HA 0.016 4.348 4.480 -0.247 0.000 0.265 354 M C 2.665 178.853 176.300 -0.186 0.000 1.064 354 M CA 1.168 56.365 55.300 -0.172 0.000 1.109 354 M CB -1.275 30.907 32.600 -0.697 0.000 1.396 354 M HN 0.487 nan 8.290 nan 0.000 0.430 355 G N 1.652 110.308 108.800 -0.240 0.000 2.513 355 G HA2 -0.290 3.522 3.960 -0.247 0.000 0.219 355 G HA3 -0.290 3.522 3.960 -0.247 0.000 0.219 355 G C 1.505 176.296 174.900 -0.182 0.000 1.160 355 G CA 1.530 46.516 45.100 -0.190 0.000 0.767 355 G HN 0.654 nan 8.290 nan 0.000 0.571 356 K N -0.928 119.289 120.400 -0.305 0.000 2.486 356 K HA 0.099 4.271 4.320 -0.247 0.000 0.194 356 K C 1.561 177.886 176.600 -0.457 0.000 1.033 356 K CA 0.726 56.767 56.287 -0.410 0.000 1.004 356 K CB -0.181 32.012 32.500 -0.513 0.000 0.798 356 K HN 0.413 nan 8.250 nan 0.000 0.495 357 Y N 1.312 121.579 120.300 -0.055 0.000 2.481 357 Y HA 0.294 4.695 4.550 -0.249 0.000 0.258 357 Y C 0.643 176.529 175.900 -0.023 0.000 1.103 357 Y CA -0.680 57.399 58.100 -0.035 0.000 1.287 357 Y CB 0.249 38.684 38.460 -0.041 0.000 1.108 357 Y HN -0.143 nan 8.280 nan 0.000 0.529 358 L N 2.385 123.657 121.223 0.083 0.000 2.485 358 L HA 0.110 4.302 4.340 -0.247 0.000 0.275 358 L C 0.317 177.221 176.870 0.057 0.000 1.207 358 L CA 0.350 55.225 54.840 0.059 0.000 0.855 358 L CB 0.242 42.315 42.059 0.024 0.000 1.114 358 L HN 0.104 nan 8.230 nan 0.000 0.485 359 R N 1.832 122.373 120.500 0.068 0.000 2.885 359 R HA 0.289 4.481 4.340 -0.247 0.000 0.260 359 R C 0.575 176.914 176.300 0.064 0.000 1.107 359 R CA -1.010 55.142 56.100 0.086 0.000 0.978 359 R CB 0.537 30.915 30.300 0.129 0.000 1.227 359 R HN 0.335 nan 8.270 nan 0.000 0.473 360 L N 1.981 123.254 121.223 0.083 0.000 2.013 360 L HA -0.138 4.054 4.340 -0.247 0.000 0.212 360 L C -0.950 175.953 176.870 0.054 0.000 1.073 360 L CA 2.277 57.157 54.840 0.066 0.000 0.753 360 L CB -1.221 40.858 42.059 0.035 0.000 0.890 360 L HN 0.497 nan 8.230 nan 0.000 0.432 361 P HA -0.229 nan 4.420 nan 0.000 0.214 361 P C 1.506 178.747 177.300 -0.099 0.000 1.169 361 P CA 1.493 64.343 63.100 -0.417 0.000 0.908 361 P CB -0.012 31.416 31.700 -0.454 0.000 0.791 362 Q N -0.776 119.000 119.800 -0.040 0.000 2.061 362 Q HA -0.143 4.049 4.340 -0.247 0.000 0.204 362 Q C 2.222 178.253 176.000 0.051 0.000 0.984 362 Q CA 1.518 57.335 55.803 0.023 0.000 0.846 362 Q CB -1.304 27.467 28.738 0.056 0.000 0.902 362 Q HN 0.252 nan 8.270 nan 0.000 0.421 363 L N -0.775 120.478 121.223 0.050 0.000 2.056 363 L HA -0.132 4.060 4.340 -0.247 0.000 0.207 363 L C 2.190 179.079 176.870 0.033 0.000 1.078 363 L CA 0.602 55.470 54.840 0.046 0.000 0.749 363 L CB -0.574 41.503 42.059 0.031 0.000 0.901 363 L HN 0.082 nan 8.230 nan 0.000 0.433 364 V N 0.181 120.121 119.914 0.042 0.000 2.343 364 V HA -0.313 3.659 4.120 -0.247 0.000 0.247 364 V C 2.416 178.553 176.094 0.072 0.000 1.051 364 V CA 2.116 64.429 62.300 0.021 0.000 1.036 364 V CB -0.571 31.271 31.823 0.032 0.000 0.654 364 V HN 0.569 nan 8.190 nan 0.000 0.451 365 D N 0.060 120.513 120.400 0.089 0.000 2.104 365 D HA -0.231 4.261 4.640 -0.247 0.000 0.194 365 D C 2.169 178.514 176.300 0.075 0.000 0.994 365 D CA 1.978 56.024 54.000 0.077 0.000 0.830 365 D CB -0.175 40.656 40.800 0.052 0.000 0.959 365 D HN 0.402 nan 8.370 nan 0.000 0.452 366 M N 0.479 120.120 119.600 0.068 0.000 2.082 366 M HA -0.184 4.148 4.480 -0.247 0.000 0.258 366 M C 2.539 178.896 176.300 0.096 0.000 1.069 366 M CA 1.873 57.213 55.300 0.068 0.000 1.102 366 M CB -0.369 32.271 32.600 0.067 0.000 1.336 366 M HN 0.089 nan 8.290 nan 0.000 0.404 367 A N 0.429 123.308 122.820 0.099 0.000 1.908 367 A HA -0.114 4.058 4.320 -0.247 0.000 0.218 367 A C 2.393 180.154 177.584 0.296 0.000 1.181 367 A CA 2.101 54.240 52.037 0.170 0.000 0.627 367 A CB -1.010 18.047 19.000 0.095 0.000 0.818 367 A HN 0.528 nan 8.150 nan 0.000 0.445 368 A N -0.521 122.414 122.820 0.192 0.000 1.865 368 A HA -0.255 3.917 4.320 -0.247 0.000 0.217 368 A C 2.125 179.795 177.584 0.143 0.000 1.191 368 A CA 1.794 53.930 52.037 0.166 0.000 0.623 368 A CB -0.737 18.333 19.000 0.117 0.000 0.826 368 A HN 0.669 nan 8.150 nan 0.000 0.444 369 Q N -0.493 119.378 119.800 0.118 0.000 2.061 369 Q HA -0.177 4.015 4.340 -0.247 0.000 0.204 369 Q C 2.079 178.144 176.000 0.108 0.000 0.984 369 Q CA 1.723 57.585 55.803 0.098 0.000 0.846 369 Q CB -0.459 28.319 28.738 0.067 0.000 0.902 369 Q HN 0.748 nan 8.270 nan 0.000 0.421 370 I N 0.955 121.609 120.570 0.140 0.000 2.099 370 I HA -0.313 3.709 4.170 -0.247 0.000 0.239 370 I C 2.515 178.687 176.117 0.092 0.000 1.066 370 I CA 1.146 62.535 61.300 0.149 0.000 1.324 370 I CB -0.566 37.591 38.000 0.261 0.000 1.037 370 I HN 0.181 nan 8.210 nan 0.000 0.401 371 A N -0.053 122.854 122.820 0.145 0.000 1.997 371 A HA -0.307 3.866 4.320 -0.247 0.000 0.221 371 A C 2.470 180.021 177.584 -0.055 0.000 1.172 371 A CA 2.539 54.527 52.037 -0.083 0.000 0.645 371 A CB -0.892 18.076 19.000 -0.053 0.000 0.813 371 A HN 0.512 nan 8.150 nan 0.000 0.454 372 S N -0.721 114.996 115.700 0.028 0.000 2.345 372 S HA 0.049 4.371 4.470 -0.247 0.000 0.219 372 S C 2.155 176.740 174.600 -0.026 0.000 1.031 372 S CA 1.669 59.902 58.200 0.054 0.000 0.984 372 S CB -1.005 62.274 63.200 0.132 0.000 0.874 372 S HN 0.723 nan 8.310 nan 0.000 0.451 373 G N 2.248 111.051 108.800 0.005 0.000 2.529 373 G HA2 -0.258 3.554 3.960 -0.247 0.000 0.219 373 G HA3 -0.258 3.554 3.960 -0.247 0.000 0.219 373 G C 1.520 176.338 174.900 -0.136 0.000 1.177 373 G CA 1.515 46.572 45.100 -0.072 0.000 0.773 373 G HN 0.448 nan 8.290 nan 0.000 0.573 374 M N 1.164 120.604 119.600 -0.267 0.000 2.149 374 M HA 0.010 4.342 4.480 -0.247 0.000 0.261 374 M C 2.931 178.953 176.300 -0.464 0.000 1.064 374 M CA 1.115 56.053 55.300 -0.603 0.000 1.102 374 M CB -1.294 30.438 32.600 -1.447 0.000 1.369 374 M HN 0.345 nan 8.290 nan 0.000 0.408 375 A N -1.469 121.224 122.820 -0.211 0.000 1.968 375 A HA -0.187 3.985 4.320 -0.247 0.000 0.217 375 A C 2.121 179.709 177.584 0.007 0.000 1.169 375 A CA 1.045 53.090 52.037 0.014 0.000 0.638 375 A CB -0.963 18.088 19.000 0.085 0.000 0.812 375 A HN 0.508 nan 8.150 nan 0.000 0.446 376 Y N 0.833 121.007 120.300 -0.209 0.000 2.089 376 Y HA -0.219 4.175 4.550 -0.259 0.000 0.282 376 Y C 2.277 178.117 175.900 -0.099 0.000 1.139 376 Y CA 2.156 60.118 58.100 -0.230 0.000 1.123 376 Y CB -0.639 37.443 38.460 -0.630 0.000 0.980 376 Y HN 0.040 nan 8.280 nan 0.000 0.493 377 V N 1.035 120.861 119.914 -0.146 0.000 2.317 377 V HA -0.390 3.582 4.120 -0.247 0.000 0.251 377 V C 2.405 178.482 176.094 -0.028 0.000 1.065 377 V CA 2.387 64.634 62.300 -0.088 0.000 1.049 377 V CB -0.804 31.085 31.823 0.111 0.000 0.651 377 V HN 0.540 nan 8.190 nan 0.000 0.450 378 E N -0.172 120.026 120.200 -0.002 0.000 2.017 378 E HA -0.240 3.962 4.350 -0.247 0.000 0.193 378 E C 2.517 179.128 176.600 0.018 0.000 0.997 378 E CA 1.419 57.865 56.400 0.077 0.000 0.804 378 E CB -0.086 29.717 29.700 0.172 0.000 0.757 378 E HN 0.525 nan 8.360 nan 0.000 0.448 379 R N -0.270 120.210 120.500 -0.034 0.000 2.112 379 R HA -0.167 4.025 4.340 -0.247 0.000 0.242 379 R C 2.350 178.601 176.300 -0.082 0.000 1.137 379 R CA 1.852 57.923 56.100 -0.049 0.000 0.944 379 R CB -0.295 29.971 30.300 -0.056 0.000 0.857 379 R HN 0.297 nan 8.270 nan 0.000 0.435 380 M N 0.455 119.938 119.600 -0.195 0.000 2.539 380 M HA -0.093 4.239 4.480 -0.247 0.000 0.261 380 M C 0.360 176.707 176.300 0.079 0.000 1.069 380 M CA 0.839 56.074 55.300 -0.108 0.000 1.081 380 M CB -1.019 31.391 32.600 -0.317 0.000 1.412 380 M HN 0.313 nan 8.290 nan 0.000 0.482 381 N N -0.122 118.601 118.700 0.039 0.000 2.815 381 N HA -0.213 4.379 4.740 -0.247 0.000 0.248 381 N C -1.269 174.185 175.510 -0.094 0.000 1.110 381 N CA 0.447 53.486 53.050 -0.018 0.000 0.699 381 N CB -0.932 37.504 38.487 -0.085 0.000 1.040 381 N HN 0.314 nan 8.380 nan 0.000 0.555 382 Y N -0.992 119.301 120.300 -0.011 0.000 2.631 382 Y HA 0.673 5.077 4.550 -0.243 0.000 0.328 382 Y C 0.761 176.721 175.900 0.100 0.000 1.118 382 Y CA -0.622 57.497 58.100 0.032 0.000 1.206 382 Y CB 1.350 39.817 38.460 0.012 0.000 1.337 382 Y HN -0.177 nan 8.280 nan 0.000 0.515 383 V N 1.015 121.115 119.914 0.310 0.000 2.588 383 V HA 0.154 4.126 4.120 -0.247 0.000 0.304 383 V C 0.393 176.669 176.094 0.304 0.000 1.042 383 V CA -0.719 61.749 62.300 0.280 0.000 0.877 383 V CB 1.519 33.474 31.823 0.220 0.000 0.996 383 V HN 0.909 nan 8.190 nan 0.000 0.425 384 H N 3.956 123.140 119.070 0.191 0.000 2.306 384 H HA 0.115 4.563 4.556 -0.180 0.000 0.307 384 H C 1.537 176.879 175.328 0.023 0.000 1.061 384 H CA 2.072 58.164 56.048 0.073 0.000 1.359 384 H CB 0.492 30.192 29.762 -0.103 0.000 1.407 384 H HN 0.743 nan 8.280 nan 0.000 0.517 385 R N -1.133 119.542 120.500 0.293 0.000 2.998 385 R HA -0.154 4.038 4.340 -0.247 0.000 0.389 385 R C -0.491 175.949 176.300 0.234 0.000 0.394 385 R CA 1.302 57.500 56.100 0.164 0.000 1.436 385 R CB -1.345 28.822 30.300 -0.221 0.000 1.864 385 R HN 0.353 nan 8.270 nan 0.000 0.282 386 D N 0.597 121.210 120.400 0.355 0.000 2.772 386 D HA 0.242 4.735 4.640 -0.247 0.000 0.326 386 D C -1.499 174.880 176.300 0.130 0.000 1.207 386 D CA -0.364 53.767 54.000 0.219 0.000 0.777 386 D CB 0.599 41.446 40.800 0.080 0.000 1.169 386 D HN 0.064 nan 8.370 nan 0.000 0.506 387 L N 3.039 124.266 121.223 0.007 0.000 2.257 387 L HA 0.622 4.814 4.340 -0.247 0.000 0.290 387 L C -0.281 176.555 176.870 -0.057 0.000 1.044 387 L CA 0.207 54.915 54.840 -0.220 0.000 0.810 387 L CB 0.071 42.044 42.059 -0.144 0.000 1.193 387 L HN 0.371 nan 8.230 nan 0.000 0.425 388 R N 3.440 123.835 120.500 -0.176 0.000 2.829 388 R HA 0.520 4.712 4.340 -0.247 0.000 0.283 388 R C -0.270 175.907 176.300 -0.206 0.000 1.013 388 R CA -0.351 55.603 56.100 -0.243 0.000 0.848 388 R CB 0.212 29.937 30.300 -0.958 0.000 1.291 388 R HN 0.332 nan 8.270 nan 0.000 0.496 389 A N 0.737 123.483 122.820 -0.122 0.000 2.019 389 A HA -0.005 4.167 4.320 -0.247 0.000 0.219 389 A C 2.119 179.645 177.584 -0.096 0.000 1.164 389 A CA 1.908 53.909 52.037 -0.060 0.000 0.644 389 A CB -0.773 18.241 19.000 0.025 0.000 0.805 389 A HN 0.827 nan 8.150 nan 0.000 0.449 390 A N 0.053 122.771 122.820 -0.170 0.000 2.070 390 A HA -0.126 4.046 4.320 -0.247 0.000 0.220 390 A C 1.459 178.966 177.584 -0.127 0.000 1.159 390 A CA 1.488 53.436 52.037 -0.148 0.000 0.656 390 A CB -0.333 18.545 19.000 -0.203 0.000 0.800 390 A HN 0.527 nan 8.150 nan 0.000 0.453 391 N N -0.315 118.299 118.700 -0.144 0.000 2.238 391 N HA 0.198 4.790 4.740 -0.247 0.000 0.222 391 N C -0.583 174.862 175.510 -0.109 0.000 1.133 391 N CA 0.090 53.073 53.050 -0.112 0.000 0.854 391 N CB 0.716 39.145 38.487 -0.096 0.000 1.041 391 N HN 0.247 nan 8.380 nan 0.000 0.510 392 I N 1.473 121.985 120.570 -0.098 0.000 2.412 392 I HA 0.388 4.410 4.170 -0.247 0.000 0.296 392 I C 0.174 176.243 176.117 -0.079 0.000 0.987 392 I CA -0.708 60.544 61.300 -0.079 0.000 1.180 392 I CB 1.556 39.522 38.000 -0.057 0.000 1.340 392 I HN -0.214 nan 8.210 nan 0.000 0.455 393 L N 5.749 126.919 121.223 -0.088 0.000 2.334 393 L HA 0.649 4.841 4.340 -0.247 0.000 0.276 393 L C -0.513 176.262 176.870 -0.160 0.000 1.014 393 L CA -0.923 53.843 54.840 -0.123 0.000 0.815 393 L CB 2.225 44.208 42.059 -0.128 0.000 1.268 393 L HN 0.201 nan 8.230 nan 0.000 0.428 394 V N 1.407 121.181 119.914 -0.233 0.000 2.513 394 V HA 0.730 4.702 4.120 -0.247 0.000 0.299 394 V C 0.498 176.400 176.094 -0.319 0.000 1.035 394 V CA -0.399 61.697 62.300 -0.339 0.000 0.889 394 V CB 1.372 32.803 31.823 -0.653 0.000 0.988 394 V HN 0.905 nan 8.190 nan 0.000 0.440 395 G N 2.364 111.009 108.800 -0.258 0.000 2.990 395 G HA2 0.527 4.339 3.960 -0.247 0.000 0.208 395 G HA3 0.527 4.339 3.960 -0.247 0.000 0.208 395 G C -0.454 174.345 174.900 -0.169 0.000 1.334 395 G CA -0.536 44.449 45.100 -0.191 0.000 1.024 395 G HN 0.552 nan 8.290 nan 0.000 0.574 396 E N 0.665 120.812 120.200 -0.088 0.000 2.404 396 E HA 0.035 4.237 4.350 -0.247 0.000 0.261 396 E C 0.265 176.836 176.600 -0.048 0.000 1.074 396 E CA -0.164 56.206 56.400 -0.049 0.000 0.917 396 E CB 0.524 30.218 29.700 -0.009 0.000 0.965 396 E HN 0.550 nan 8.360 nan 0.000 0.433 397 N N 0.991 119.679 118.700 -0.021 0.000 2.741 397 N HA -0.246 4.346 4.740 -0.247 0.000 0.250 397 N C -0.301 175.198 175.510 -0.018 0.000 1.115 397 N CA 0.846 53.892 53.050 -0.007 0.000 0.724 397 N CB -0.778 37.705 38.487 -0.007 0.000 1.090 397 N HN 0.603 nan 8.380 nan 0.000 0.558 398 L N -2.444 118.748 121.223 -0.051 0.000 3.717 398 L HA -0.259 3.933 4.340 -0.247 0.000 0.411 398 L C -0.035 176.788 176.870 -0.078 0.000 1.233 398 L CA 0.225 55.022 54.840 -0.072 0.000 0.917 398 L CB -1.827 40.250 42.059 0.030 0.000 1.902 398 L HN -0.008 nan 8.230 nan 0.000 0.894 399 V N -0.116 119.740 119.914 -0.096 0.000 2.555 399 V HA 0.109 4.081 4.120 -0.247 0.000 0.286 399 V C 0.810 176.841 176.094 -0.106 0.000 1.044 399 V CA 0.040 62.295 62.300 -0.075 0.000 1.026 399 V CB 1.329 33.114 31.823 -0.064 0.000 0.981 399 V HN 0.410 nan 8.190 nan 0.000 0.480 400 C N 5.768 125.030 119.300 -0.063 0.000 2.411 400 C HA 0.654 4.966 4.460 -0.247 0.000 0.330 400 C C 0.113 175.087 174.990 -0.027 0.000 1.224 400 C CA -1.081 57.902 59.018 -0.058 0.000 1.770 400 C CB 0.986 28.713 27.740 -0.022 0.000 2.297 400 C HN 0.874 nan 8.230 nan 0.000 0.507 401 K N 1.986 122.365 120.400 -0.035 0.000 2.482 401 K HA 0.536 4.708 4.320 -0.247 0.000 0.251 401 K C -1.255 175.344 176.600 -0.002 0.000 0.936 401 K CA -0.551 55.734 56.287 -0.004 0.000 0.791 401 K CB 2.160 34.651 32.500 -0.015 0.000 1.213 401 K HN 0.413 nan 8.250 nan 0.000 0.428 402 V N 2.340 122.273 119.914 0.032 0.000 2.637 402 V HA 0.386 4.359 4.120 -0.247 0.000 0.296 402 V C 0.206 176.332 176.094 0.053 0.000 1.046 402 V CA 0.019 62.312 62.300 -0.011 0.000 1.066 402 V CB 1.001 32.807 31.823 -0.028 0.000 0.968 402 V HN 0.934 nan 8.190 nan 0.000 0.483 403 A N 3.284 126.092 122.820 -0.019 0.000 2.486 403 A HA 0.729 4.901 4.320 -0.247 0.000 0.289 403 A C -0.067 177.503 177.584 -0.023 0.000 1.176 403 A CA -0.171 51.888 52.037 0.037 0.000 0.757 403 A CB 0.988 19.983 19.000 -0.009 0.000 1.337 403 A HN 1.075 nan 8.150 nan 0.000 0.423 404 D N -1.151 119.268 120.400 0.032 0.000 3.187 404 D HA -0.127 4.365 4.640 -0.247 0.000 0.244 404 D C -0.842 175.308 176.300 -0.251 0.000 1.114 404 D CA 0.556 54.529 54.000 -0.045 0.000 0.920 404 D CB -1.469 39.299 40.800 -0.053 0.000 0.970 404 D HN 0.410 nan 8.370 nan 0.000 0.418 426 I N 1.132 121.793 120.570 0.152 0.000 2.185 426 I HA -0.280 3.742 4.170 -0.247 0.000 0.246 426 I C 2.170 178.347 176.117 0.100 0.000 1.088 426 I CA 2.827 64.171 61.300 0.074 0.000 1.347 426 I CB -1.257 36.731 38.000 -0.021 0.000 1.041 426 I HN 0.163 nan 8.210 nan 0.000 0.415 427 K N -0.986 119.491 120.400 0.128 0.000 2.211 427 K HA -0.184 3.988 4.320 -0.247 0.000 0.204 427 K C 1.899 178.530 176.600 0.051 0.000 1.047 427 K CA 1.773 58.066 56.287 0.010 0.000 0.935 427 K CB -0.192 32.227 32.500 -0.135 0.000 0.728 427 K HN 0.876 nan 8.250 nan 0.000 0.452 428 W N 1.208 122.630 121.300 0.203 0.000 3.278 428 W HA 0.096 4.632 4.660 -0.206 0.000 0.308 428 W C -0.042 176.657 176.519 0.299 0.000 1.253 428 W CA 0.137 57.636 57.345 0.258 0.000 1.759 428 W CB 0.372 29.945 29.460 0.189 0.000 1.093 428 W HN -0.161 nan 8.180 nan 0.000 0.648 429 T N 1.155 115.905 114.554 0.326 0.000 2.837 429 T HA 0.514 4.716 4.350 -0.247 0.000 0.285 429 T C 0.299 174.790 174.700 -0.349 0.000 0.984 429 T CA -0.442 61.719 62.100 0.102 0.000 1.049 429 T CB 2.162 71.062 68.868 0.054 0.000 0.947 429 T HN -0.038 nan 8.240 nan 0.000 0.472 430 A N 4.750 127.198 122.820 -0.620 0.000 2.498 430 A HA 0.347 4.519 4.320 -0.247 0.000 0.239 430 A C -1.077 176.002 177.584 -0.842 0.000 1.068 430 A CA -1.077 50.195 52.037 -1.274 0.000 0.766 430 A CB -0.194 18.414 19.000 -0.654 0.000 1.003 430 A HN 0.533 nan 8.150 nan 0.000 0.497 431 P HA -0.247 nan 4.420 nan 0.000 0.216 431 P C 1.387 178.448 177.300 -0.398 0.000 1.157 431 P CA 1.821 64.606 63.100 -0.524 0.000 0.880 431 P CB 0.042 31.490 31.700 -0.420 0.000 0.791 432 E N 0.104 120.121 120.200 -0.305 0.000 2.204 432 E HA -0.147 4.055 4.350 -0.247 0.000 0.195 432 E C 1.787 178.246 176.600 -0.235 0.000 0.990 432 E CA 1.714 58.051 56.400 -0.106 0.000 0.821 432 E CB -1.055 28.636 29.700 -0.015 0.000 0.750 432 E HN 0.187 nan 8.360 nan 0.000 0.477 433 A N 1.667 124.216 122.820 -0.451 0.000 1.903 433 A HA 0.316 4.488 4.320 -0.247 0.000 0.213 433 A C 2.476 179.704 177.584 -0.594 0.000 1.185 433 A CA 1.405 52.971 52.037 -0.785 0.000 0.628 433 A CB -0.507 17.713 19.000 -1.299 0.000 0.830 433 A HN 0.371 nan 8.150 nan 0.000 0.446 434 A N -0.489 122.072 122.820 -0.432 0.000 1.969 434 A HA 0.078 4.250 4.320 -0.247 0.000 0.218 434 A C 2.047 179.454 177.584 -0.295 0.000 1.169 434 A CA 1.470 53.340 52.037 -0.279 0.000 0.635 434 A CB -0.377 18.474 19.000 -0.248 0.000 0.810 434 A HN 0.454 nan 8.150 nan 0.000 0.445 435 L N -3.447 117.504 121.223 -0.453 0.000 2.388 435 L HA 0.116 4.308 4.340 -0.247 0.000 0.209 435 L C 1.240 177.717 176.870 -0.655 0.000 1.061 435 L CA 0.565 55.004 54.840 -0.668 0.000 0.834 435 L CB 0.140 41.542 42.059 -1.095 0.000 1.029 435 L HN 0.448 nan 8.230 nan 0.000 0.473 436 Y N -0.830 119.399 120.300 -0.119 0.000 2.588 436 Y HA 0.423 4.825 4.550 -0.247 0.000 0.247 436 Y C 1.587 177.446 175.900 -0.070 0.000 1.157 436 Y CA -0.207 57.844 58.100 -0.082 0.000 1.215 436 Y CB 0.346 38.757 38.460 -0.081 0.000 1.245 436 Y HN 0.124 nan 8.280 nan 0.000 0.534 437 G N 1.280 110.069 108.800 -0.018 0.000 2.168 437 G HA2 -0.357 3.455 3.960 -0.247 0.000 0.263 437 G HA3 -0.357 3.455 3.960 -0.247 0.000 0.263 437 G C 0.535 175.449 174.900 0.024 0.000 0.977 437 G CA -0.029 45.096 45.100 0.043 0.000 0.659 437 G HN 0.398 nan 8.290 nan 0.000 0.533 438 R N 0.024 120.480 120.500 -0.072 0.000 3.206 438 R HA 0.301 4.493 4.340 -0.247 0.000 0.209 438 R C -0.417 175.816 176.300 -0.112 0.000 1.632 438 R CA -0.096 55.986 56.100 -0.030 0.000 1.234 438 R CB -0.435 29.863 30.300 -0.004 0.000 1.270 438 R HN 0.277 nan 8.270 nan 0.000 0.665 439 F N 1.366 121.347 119.950 0.052 0.000 2.444 439 F HA 0.109 4.486 4.527 -0.250 0.000 0.360 439 F C 1.271 177.117 175.800 0.077 0.000 1.106 439 F CA 0.211 58.251 58.000 0.067 0.000 1.170 439 F CB 1.102 40.143 39.000 0.069 0.000 1.113 439 F HN 0.294 nan 8.300 nan 0.000 0.521 440 T N 0.217 114.918 114.554 0.244 0.000 2.812 440 T HA 0.306 4.509 4.350 -0.247 0.000 0.294 440 T C 0.644 175.483 174.700 0.231 0.000 1.159 440 T CA -0.775 61.444 62.100 0.197 0.000 1.008 440 T CB 1.089 70.033 68.868 0.127 0.000 1.289 440 T HN 0.355 nan 8.240 nan 0.000 0.514 441 I N 1.027 121.728 120.570 0.218 0.000 2.300 441 I HA -0.156 3.866 4.170 -0.247 0.000 0.252 441 I C 2.057 178.328 176.117 0.256 0.000 1.119 441 I CA 1.670 63.139 61.300 0.283 0.000 1.384 441 I CB -0.242 37.916 38.000 0.263 0.000 1.062 441 I HN 0.550 nan 8.210 nan 0.000 0.426 442 K N 0.308 120.806 120.400 0.163 0.000 2.097 442 K HA -0.083 4.089 4.320 -0.247 0.000 0.206 442 K C 2.353 179.069 176.600 0.193 0.000 1.049 442 K CA 1.585 57.945 56.287 0.122 0.000 0.933 442 K CB -0.858 31.692 32.500 0.084 0.000 0.717 442 K HN 0.592 nan 8.250 nan 0.000 0.442 443 S N 1.208 117.029 115.700 0.203 0.000 2.387 443 S HA -0.115 4.207 4.470 -0.247 0.000 0.226 443 S C 1.535 176.358 174.600 0.373 0.000 1.026 443 S CA 0.998 59.336 58.200 0.229 0.000 0.972 443 S CB -0.239 63.014 63.200 0.088 0.000 0.814 443 S HN 0.131 nan 8.310 nan 0.000 0.477 444 D N 1.700 122.339 120.400 0.398 0.000 2.158 444 D HA -0.069 4.423 4.640 -0.247 0.000 0.197 444 D C 2.091 178.735 176.300 0.574 0.000 0.995 444 D CA 1.060 55.357 54.000 0.495 0.000 0.846 444 D CB -0.581 40.531 40.800 0.520 0.000 0.941 444 D HN 0.320 nan 8.370 nan 0.000 0.456 445 V N 0.911 121.022 119.914 0.328 0.000 2.343 445 V HA -0.207 3.765 4.120 -0.247 0.000 0.247 445 V C 2.174 178.435 176.094 0.280 0.000 1.051 445 V CA 1.312 63.615 62.300 0.005 0.000 1.036 445 V CB -0.430 31.201 31.823 -0.320 0.000 0.654 445 V HN 0.391 nan 8.190 nan 0.000 0.451 446 W N 1.115 122.535 121.300 0.201 0.000 2.317 446 W HA -0.251 4.254 4.660 -0.258 0.000 0.318 446 W C 2.564 179.332 176.519 0.415 0.000 1.227 446 W CA 2.414 59.949 57.345 0.317 0.000 1.269 446 W CB -0.670 28.946 29.460 0.260 0.000 1.155 446 W HN 0.335 nan 8.180 nan 0.000 0.484 447 S N 0.661 116.788 115.700 0.711 0.000 2.368 447 S HA -0.236 4.086 4.470 -0.247 0.000 0.225 447 S C 1.560 176.460 174.600 0.500 0.000 1.030 447 S CA 1.572 60.148 58.200 0.628 0.000 0.999 447 S CB -1.130 62.398 63.200 0.547 0.000 0.844 447 S HN 0.320 nan 8.310 nan 0.000 0.459 448 F N 2.681 122.837 119.950 0.344 0.000 2.065 448 F HA -0.150 4.208 4.527 -0.281 0.000 0.298 448 F C 2.370 178.271 175.800 0.168 0.000 1.112 448 F CA 1.496 59.658 58.000 0.270 0.000 1.212 448 F CB -1.072 38.136 39.000 0.347 0.000 0.975 448 F HN 0.240 nan 8.300 nan 0.000 0.476 449 G N 0.874 109.773 108.800 0.165 0.000 2.469 449 G HA2 -0.272 3.540 3.960 -0.247 0.000 0.220 449 G HA3 -0.272 3.540 3.960 -0.247 0.000 0.220 449 G C 1.630 176.666 174.900 0.227 0.000 1.136 449 G CA 1.239 46.285 45.100 -0.089 0.000 0.759 449 G HN 0.397 nan 8.290 nan 0.000 0.562 450 I N 0.481 121.293 120.570 0.403 0.000 2.233 450 I HA -0.040 3.982 4.170 -0.247 0.000 0.243 450 I C 2.598 178.803 176.117 0.147 0.000 1.093 450 I CA 0.551 61.983 61.300 0.221 0.000 1.380 450 I CB -1.233 36.801 38.000 0.058 0.000 1.067 450 I HN 0.151 nan 8.210 nan 0.000 0.413 451 L N 1.422 122.751 121.223 0.177 0.000 2.081 451 L HA -0.191 4.001 4.340 -0.247 0.000 0.212 451 L C 2.292 179.106 176.870 -0.094 0.000 1.080 451 L CA 1.802 56.687 54.840 0.074 0.000 0.754 451 L CB -1.035 41.005 42.059 -0.032 0.000 0.893 451 L HN 0.162 nan 8.230 nan 0.000 0.433 452 L N -0.792 120.293 121.223 -0.229 0.000 2.191 452 L HA -0.175 4.018 4.340 -0.247 0.000 0.212 452 L C 2.451 179.280 176.870 -0.068 0.000 1.103 452 L CA 1.525 56.238 54.840 -0.210 0.000 0.769 452 L CB -1.038 40.855 42.059 -0.276 0.000 0.908 452 L HN 0.526 nan 8.230 nan 0.000 0.438 453 T N -3.606 110.949 114.554 0.002 0.000 2.896 453 T HA -0.117 4.085 4.350 -0.247 0.000 0.263 453 T C 1.573 176.279 174.700 0.010 0.000 1.050 453 T CA 0.841 62.950 62.100 0.015 0.000 1.140 453 T CB -0.211 68.661 68.868 0.007 0.000 0.877 453 T HN 0.363 nan 8.240 nan 0.000 0.457 454 E N 1.346 121.573 120.200 0.045 0.000 2.058 454 E HA -0.060 4.142 4.350 -0.247 0.000 0.194 454 E C 2.243 178.870 176.600 0.045 0.000 0.997 454 E CA 1.294 57.743 56.400 0.082 0.000 0.801 454 E CB -0.441 29.364 29.700 0.175 0.000 0.746 454 E HN 0.453 nan 8.360 nan 0.000 0.450 455 L N 0.725 121.958 121.223 0.016 0.000 2.046 455 L HA -0.139 4.053 4.340 -0.247 0.000 0.208 455 L C 2.706 179.579 176.870 0.005 0.000 1.077 455 L CA 1.600 56.444 54.840 0.008 0.000 0.747 455 L CB -0.550 41.498 42.059 -0.020 0.000 0.896 455 L HN 0.305 nan 8.230 nan 0.000 0.432 456 T N -5.556 108.995 114.554 -0.006 0.000 3.129 456 T HA -0.019 4.183 4.350 -0.247 0.000 0.251 456 T C 1.301 176.003 174.700 0.003 0.000 1.117 456 T CA 0.758 62.857 62.100 -0.002 0.000 1.034 456 T CB -0.312 68.551 68.868 -0.008 0.000 0.968 456 T HN 0.376 nan 8.240 nan 0.000 0.526 457 T N -1.331 113.225 114.554 0.003 0.000 3.085 457 T HA 0.358 4.560 4.350 -0.247 0.000 0.264 457 T C 0.391 175.092 174.700 0.001 0.000 1.019 457 T CA -0.677 61.422 62.100 -0.001 0.000 0.910 457 T CB -0.443 68.421 68.868 -0.006 0.000 1.059 457 T HN 0.331 nan 8.240 nan 0.000 0.542 458 K N 1.042 121.445 120.400 0.005 0.000 3.148 458 K HA -0.133 4.039 4.320 -0.247 0.000 0.267 458 K C 1.045 177.651 176.600 0.009 0.000 0.996 458 K CA 0.603 56.890 56.287 -0.000 0.000 0.737 458 K CB -1.830 30.655 32.500 -0.025 0.000 1.308 458 K HN 0.902 nan 8.250 nan 0.000 0.470 459 G N -0.906 107.914 108.800 0.034 0.000 2.179 459 G HA2 -0.250 3.562 3.960 -0.247 0.000 0.220 459 G HA3 -0.250 3.562 3.960 -0.247 0.000 0.220 459 G C -0.144 174.800 174.900 0.073 0.000 0.990 459 G CA -0.234 44.902 45.100 0.059 0.000 0.646 459 G HN 0.135 nan 8.290 nan 0.000 0.517 460 R N 0.482 121.011 120.500 0.049 0.000 2.590 460 R HA 0.397 4.589 4.340 -0.247 0.000 0.274 460 R C 0.926 177.265 176.300 0.064 0.000 1.061 460 R CA -0.482 55.643 56.100 0.042 0.000 1.081 460 R CB 0.476 30.782 30.300 0.009 0.000 0.984 460 R HN 0.209 nan 8.270 nan 0.000 0.448 461 V N 6.632 126.590 119.914 0.074 0.000 2.557 461 V HA 0.008 3.980 4.120 -0.247 0.000 0.301 461 V C -1.408 174.642 176.094 -0.073 0.000 1.026 461 V CA -0.735 61.606 62.300 0.068 0.000 1.137 461 V CB 0.301 32.180 31.823 0.092 0.000 0.917 461 V HN 0.668 nan 8.190 nan 0.000 0.484 462 P HA 0.007 nan 4.420 nan 0.000 0.269 462 P C -0.560 176.638 177.300 -0.170 0.000 1.217 462 P CA -0.032 62.847 63.100 -0.368 0.000 0.783 462 P CB 0.045 31.357 31.700 -0.647 0.000 0.898 463 Y N -2.428 117.779 120.300 -0.156 0.000 2.988 463 Y HA -0.161 4.239 4.550 -0.250 0.000 0.193 463 Y C -1.572 174.281 175.900 -0.078 0.000 1.388 463 Y CA -0.410 57.634 58.100 -0.094 0.000 0.904 463 Y CB -2.742 35.647 38.460 -0.119 0.000 1.297 463 Y HN 0.367 nan 8.280 nan 0.000 0.432 464 P HA 0.150 nan 4.420 nan 0.000 0.260 464 P C 1.245 178.557 177.300 0.020 0.000 1.185 464 P CA 1.935 65.046 63.100 0.019 0.000 0.763 464 P CB 0.938 32.640 31.700 0.003 0.000 0.776 465 G N 2.659 111.465 108.800 0.010 0.000 2.258 465 G HA2 -0.252 3.560 3.960 -0.247 0.000 0.233 465 G HA3 -0.252 3.560 3.960 -0.247 0.000 0.233 465 G C 0.080 174.967 174.900 -0.022 0.000 1.006 465 G CA -0.180 44.917 45.100 -0.006 0.000 0.620 465 G HN 0.481 nan 8.290 nan 0.000 0.511 466 M N 2.140 121.727 119.600 -0.023 0.000 2.180 466 M HA 0.542 4.874 4.480 -0.247 0.000 0.358 466 M C 1.111 177.377 176.300 -0.057 0.000 1.233 466 M CA -0.637 54.624 55.300 -0.066 0.000 1.114 466 M CB 1.717 34.246 32.600 -0.118 0.000 1.594 466 M HN 0.457 nan 8.290 nan 0.000 0.467 467 V N 1.039 120.915 119.914 -0.064 0.000 3.185 467 V HA 0.199 4.171 4.120 -0.247 0.000 0.305 467 V C 1.037 177.078 176.094 -0.088 0.000 1.090 467 V CA -0.625 61.642 62.300 -0.055 0.000 1.107 467 V CB 0.403 32.199 31.823 -0.045 0.000 1.061 467 V HN 0.870 nan 8.190 nan 0.000 0.480 468 N N 1.386 120.044 118.700 -0.071 0.000 2.037 468 N HA -0.221 4.371 4.740 -0.247 0.000 0.196 468 N C 1.720 177.157 175.510 -0.122 0.000 1.034 468 N CA 2.292 55.285 53.050 -0.094 0.000 0.861 468 N CB -0.845 37.611 38.487 -0.051 0.000 1.039 468 N HN 0.807 nan 8.380 nan 0.000 0.427 469 R N 1.223 121.666 120.500 -0.095 0.000 2.103 469 R HA -0.076 4.116 4.340 -0.247 0.000 0.242 469 R C 2.027 178.253 176.300 -0.123 0.000 1.142 469 R CA 1.443 57.484 56.100 -0.098 0.000 0.960 469 R CB -0.291 29.965 30.300 -0.074 0.000 0.858 469 R HN 0.406 nan 8.270 nan 0.000 0.439 470 E N -0.663 119.458 120.200 -0.132 0.000 2.110 470 E HA -0.156 4.046 4.350 -0.247 0.000 0.193 470 E C 1.718 178.186 176.600 -0.220 0.000 0.988 470 E CA 1.424 57.730 56.400 -0.156 0.000 0.804 470 E CB 0.163 29.775 29.700 -0.147 0.000 0.745 470 E HN 0.204 nan 8.360 nan 0.000 0.458 471 V N 1.264 121.013 119.914 -0.275 0.000 2.237 471 V HA -0.263 3.709 4.120 -0.247 0.000 0.245 471 V C 2.439 178.343 176.094 -0.316 0.000 1.046 471 V CA 1.463 63.507 62.300 -0.426 0.000 1.007 471 V CB -0.583 30.878 31.823 -0.603 0.000 0.638 471 V HN 0.316 nan 8.190 nan 0.000 0.445 472 L N 0.662 121.739 121.223 -0.242 0.000 2.043 472 L HA -0.229 3.964 4.340 -0.247 0.000 0.212 472 L C 2.087 178.871 176.870 -0.144 0.000 1.075 472 L CA 2.150 56.878 54.840 -0.187 0.000 0.752 472 L CB -1.144 40.818 42.059 -0.162 0.000 0.891 472 L HN 0.363 nan 8.230 nan 0.000 0.432 473 D N -1.251 119.070 120.400 -0.132 0.000 2.117 473 D HA -0.169 4.323 4.640 -0.247 0.000 0.197 473 D C 2.229 178.480 176.300 -0.082 0.000 0.987 473 D CA 1.045 54.986 54.000 -0.098 0.000 0.829 473 D CB -0.044 40.700 40.800 -0.093 0.000 0.961 473 D HN 0.450 nan 8.370 nan 0.000 0.460 474 Q N 0.061 119.792 119.800 -0.115 0.000 2.163 474 Q HA 0.019 4.211 4.340 -0.247 0.000 0.198 474 Q C 2.424 178.453 176.000 0.049 0.000 0.954 474 Q CA 0.338 56.096 55.803 -0.075 0.000 0.851 474 Q CB -0.110 28.491 28.738 -0.229 0.000 0.928 474 Q HN 0.196 nan 8.270 nan 0.000 0.459 475 V N 1.807 121.730 119.914 0.015 0.000 2.626 475 V HA -0.187 3.785 4.120 -0.247 0.000 0.252 475 V C 2.161 178.306 176.094 0.084 0.000 1.067 475 V CA 1.428 63.791 62.300 0.106 0.000 1.081 475 V CB -0.281 31.590 31.823 0.080 0.000 0.686 475 V HN 0.250 nan 8.190 nan 0.000 0.468 476 E N 0.641 120.848 120.200 0.013 0.000 2.106 476 E HA -0.146 4.056 4.350 -0.247 0.000 0.192 476 E C 2.474 179.098 176.600 0.040 0.000 0.984 476 E CA 1.560 57.967 56.400 0.012 0.000 0.806 476 E CB -0.278 29.407 29.700 -0.026 0.000 0.750 476 E HN 0.641 nan 8.360 nan 0.000 0.458 477 R N 0.410 120.936 120.500 0.042 0.000 2.339 477 R HA 0.109 4.301 4.340 -0.247 0.000 0.199 477 R C 1.751 178.102 176.300 0.086 0.000 1.018 477 R CA 1.395 57.527 56.100 0.053 0.000 1.036 477 R CB -0.881 29.442 30.300 0.039 0.000 0.899 477 R HN 0.361 nan 8.270 nan 0.000 0.473 478 G N -2.309 106.560 108.800 0.115 0.000 2.201 478 G HA2 -0.255 3.557 3.960 -0.247 0.000 0.212 478 G HA3 -0.255 3.557 3.960 -0.247 0.000 0.212 478 G C 0.199 175.192 174.900 0.155 0.000 0.994 478 G CA 0.090 45.267 45.100 0.128 0.000 0.644 478 G HN 0.838 nan 8.290 nan 0.000 0.508 479 Y N 2.594 122.929 120.300 0.060 0.000 2.683 479 Y HA 0.517 4.918 4.550 -0.248 0.000 0.340 479 Y C 0.646 176.600 175.900 0.090 0.000 1.245 479 Y CA 0.303 58.443 58.100 0.066 0.000 1.485 479 Y CB 0.485 38.973 38.460 0.046 0.000 1.328 479 Y HN 0.236 nan 8.280 nan 0.000 0.603 480 R N 5.625 125.738 120.500 -0.645 0.000 2.626 480 R HA 0.273 4.466 4.340 -0.247 0.000 0.274 480 R C -1.044 174.851 176.300 -0.674 0.000 1.031 480 R CA -1.059 54.787 56.100 -0.423 0.000 0.898 480 R CB 1.647 31.903 30.300 -0.074 0.000 1.222 480 R HN 0.863 nan 8.270 nan 0.000 0.455 481 M N 4.218 123.528 119.600 -0.484 0.000 2.248 481 M HA 0.053 4.385 4.480 -0.247 0.000 0.343 481 M C -1.577 174.725 176.300 0.004 0.000 1.243 481 M CA -0.461 54.676 55.300 -0.271 0.000 1.025 481 M CB -0.036 32.351 32.600 -0.356 0.000 1.759 481 M HN 0.174 nan 8.290 nan 0.000 0.452 482 P HA 0.032 nan 4.420 nan 0.000 0.277 482 P C -0.578 176.468 177.300 -0.423 0.000 1.276 482 P CA -0.643 62.349 63.100 -0.180 0.000 0.788 482 P CB 0.454 32.072 31.700 -0.138 0.000 1.114 483 C N 1.928 120.716 119.300 -0.853 0.000 2.638 483 C HA 0.177 4.489 4.460 -0.247 0.000 0.410 483 C C -1.904 172.935 174.990 -0.252 0.000 1.404 483 C CA -1.014 57.572 59.018 -0.720 0.000 1.651 483 C CB -1.749 25.657 27.740 -0.557 0.000 2.495 483 C HN 0.374 nan 8.230 nan 0.000 0.606 484 P HA 0.180 nan 4.420 nan 0.000 0.266 484 P C -2.417 174.856 177.300 -0.045 0.000 1.195 484 P CA -0.549 62.514 63.100 -0.061 0.000 0.768 484 P CB -0.166 31.520 31.700 -0.023 0.000 0.838 485 P HA -0.110 nan 4.420 nan 0.000 0.259 485 P C 0.308 177.610 177.300 0.004 0.000 1.163 485 P CA 0.909 63.999 63.100 -0.016 0.000 0.760 485 P CB -0.032 31.660 31.700 -0.013 0.000 0.762 486 E N -1.522 118.686 120.200 0.014 0.000 3.916 486 E HA -0.251 3.952 4.350 -0.247 0.000 0.331 486 E C 0.076 176.719 176.600 0.072 0.000 0.729 486 E CA 0.508 56.934 56.400 0.043 0.000 1.222 486 E CB -1.451 28.278 29.700 0.048 0.000 1.633 486 E HN 0.600 nan 8.360 nan 0.000 0.437 487 C N 1.875 121.205 119.300 0.051 0.000 2.435 487 C HA 0.466 4.778 4.460 -0.247 0.000 0.375 487 C C -2.110 172.930 174.990 0.084 0.000 1.281 487 C CA -1.719 57.340 59.018 0.069 0.000 1.963 487 C CB -0.038 27.724 27.740 0.037 0.000 2.490 487 C HN 0.021 nan 8.230 nan 0.000 0.557 488 P HA 0.236 nan 4.420 nan 0.000 0.266 488 P C 0.752 178.128 177.300 0.125 0.000 1.195 488 P CA 0.877 64.059 63.100 0.136 0.000 0.768 488 P CB 0.389 32.205 31.700 0.193 0.000 0.838 489 E N 1.769 122.031 120.200 0.104 0.000 2.130 489 E HA -0.258 3.945 4.350 -0.247 0.000 0.196 489 E C 1.910 178.589 176.600 0.130 0.000 0.998 489 E CA 2.228 58.696 56.400 0.113 0.000 0.806 489 E CB -1.473 28.275 29.700 0.079 0.000 0.738 489 E HN 0.617 nan 8.360 nan 0.000 0.459 490 S N -0.059 115.724 115.700 0.139 0.000 2.383 490 S HA -0.049 4.273 4.470 -0.247 0.000 0.227 490 S C 2.087 176.838 174.600 0.252 0.000 1.026 490 S CA 1.329 59.640 58.200 0.185 0.000 0.981 490 S CB -0.244 63.065 63.200 0.182 0.000 0.818 490 S HN 0.384 nan 8.310 nan 0.000 0.472 491 L N 1.691 123.061 121.223 0.245 0.000 2.156 491 L HA 0.058 4.250 4.340 -0.247 0.000 0.208 491 L C 2.471 179.356 176.870 0.025 0.000 1.095 491 L CA 1.756 56.682 54.840 0.143 0.000 0.770 491 L CB -1.045 41.029 42.059 0.024 0.000 0.914 491 L HN 0.554 nan 8.230 nan 0.000 0.439 492 H N -1.390 117.651 119.070 -0.049 0.000 2.462 492 H HA -0.141 4.266 4.556 -0.248 0.000 0.292 492 H C 1.657 176.874 175.328 -0.186 0.000 1.049 492 H CA 1.359 57.334 56.048 -0.121 0.000 1.334 492 H CB 0.364 30.089 29.762 -0.062 0.000 1.404 492 H HN 0.521 nan 8.280 nan 0.000 0.544 493 D N 0.417 120.701 120.400 -0.194 0.000 2.117 493 D HA -0.164 4.328 4.640 -0.247 0.000 0.197 493 D C 2.394 178.479 176.300 -0.359 0.000 0.987 493 D CA 0.841 54.687 54.000 -0.257 0.000 0.829 493 D CB -0.234 40.511 40.800 -0.092 0.000 0.961 493 D HN 0.333 nan 8.370 nan 0.000 0.460 494 L N -0.197 120.837 121.223 -0.315 0.000 2.083 494 L HA -0.046 4.146 4.340 -0.247 0.000 0.209 494 L C 2.331 178.882 176.870 -0.532 0.000 1.083 494 L CA 1.406 56.005 54.840 -0.401 0.000 0.752 494 L CB -0.405 41.453 42.059 -0.335 0.000 0.899 494 L HN 0.159 nan 8.230 nan 0.000 0.433 495 M N -1.769 117.431 119.600 -0.667 0.000 2.082 495 M HA -0.327 4.005 4.480 -0.247 0.000 0.258 495 M C 2.411 177.761 176.300 -1.584 0.000 1.071 495 M CA 2.309 56.876 55.300 -1.221 0.000 1.103 495 M CB -0.832 31.009 32.600 -1.265 0.000 1.307 495 M HN 0.376 nan 8.290 nan 0.000 0.409 496 C N 0.093 118.717 119.300 -1.126 0.000 2.413 496 C HA -0.188 4.124 4.460 -0.247 0.000 0.277 496 C C 2.653 177.352 174.990 -0.484 0.000 1.265 496 C CA 1.007 59.610 59.018 -0.691 0.000 1.752 496 C CB -1.300 26.157 27.740 -0.471 0.000 1.998 496 C HN 0.576 nan 8.230 nan 0.000 0.489 497 Q N -0.822 118.699 119.800 -0.465 0.000 2.124 497 Q HA -0.181 4.011 4.340 -0.247 0.000 0.202 497 Q C 2.269 178.061 176.000 -0.346 0.000 0.977 497 Q CA 1.709 57.303 55.803 -0.348 0.000 0.850 497 Q CB -0.289 28.240 28.738 -0.349 0.000 0.901 497 Q HN 0.720 nan 8.270 nan 0.000 0.429 498 C N -0.602 118.393 119.300 -0.509 0.000 2.432 498 C HA -0.102 4.210 4.460 -0.247 0.000 0.282 498 C C 1.123 175.885 174.990 -0.380 0.000 1.388 498 C CA 0.133 58.883 59.018 -0.446 0.000 1.777 498 C CB -0.720 26.679 27.740 -0.568 0.000 1.882 498 C HN 0.633 nan 8.230 nan 0.000 0.520 499 W N 0.995 121.980 121.300 -0.525 0.000 3.067 499 W HA 0.339 4.844 4.660 -0.258 0.000 0.417 499 W C 0.702 177.074 176.519 -0.246 0.000 1.029 499 W CA -1.056 55.717 57.345 -0.953 0.000 1.992 499 W CB -1.035 27.739 29.460 -1.142 0.000 1.122 499 W HN 0.278 nan 8.180 nan 0.000 0.681 500 R N 1.549 122.103 120.500 0.089 0.000 2.640 500 R HA -0.043 4.149 4.340 -0.247 0.000 0.270 500 R C 1.649 178.133 176.300 0.307 0.000 1.024 500 R CA 0.303 56.489 56.100 0.143 0.000 1.085 500 R CB 0.967 31.288 30.300 0.036 0.000 0.963 500 R HN 0.030 nan 8.270 nan 0.000 0.426 501 K N 1.360 121.901 120.400 0.234 0.000 2.148 501 K HA -0.097 4.075 4.320 -0.247 0.000 0.204 501 K C -0.281 176.404 176.600 0.142 0.000 1.050 501 K CA 1.063 57.481 56.287 0.218 0.000 0.942 501 K CB 0.287 32.875 32.500 0.146 0.000 0.724 501 K HN 0.476 nan 8.250 nan 0.000 0.446 502 D N 1.379 121.840 120.400 0.101 0.000 2.365 502 D HA 0.081 4.573 4.640 -0.247 0.000 0.237 502 D C -1.855 174.486 176.300 0.067 0.000 1.190 502 D CA -2.043 51.995 54.000 0.062 0.000 0.867 502 D CB 1.543 42.361 40.800 0.030 0.000 1.050 502 D HN -0.018 nan 8.370 nan 0.000 0.491 503 P HA -0.270 nan 4.420 nan 0.000 0.219 503 P C 1.363 178.684 177.300 0.035 0.000 1.161 503 P CA 2.301 65.442 63.100 0.069 0.000 0.909 503 P CB 0.319 32.046 31.700 0.046 0.000 0.793 504 E N 0.067 120.276 120.200 0.016 0.000 2.209 504 E HA -0.248 3.955 4.350 -0.247 0.000 0.196 504 E C 1.794 178.378 176.600 -0.026 0.000 0.993 504 E CA 1.285 57.682 56.400 -0.005 0.000 0.819 504 E CB -1.230 28.466 29.700 -0.006 0.000 0.745 504 E HN 0.391 nan 8.360 nan 0.000 0.477 505 E N -0.334 119.851 120.200 -0.024 0.000 2.442 505 E HA 0.070 4.272 4.350 -0.247 0.000 0.195 505 E C 0.531 177.076 176.600 -0.091 0.000 1.030 505 E CA -0.072 56.295 56.400 -0.055 0.000 0.869 505 E CB 0.113 29.789 29.700 -0.040 0.000 0.857 505 E HN 0.481 nan 8.360 nan 0.000 0.505 506 R N 2.084 122.543 120.500 -0.068 0.000 2.643 506 R HA 0.115 4.307 4.340 -0.247 0.000 0.270 506 R C -2.047 174.142 176.300 -0.185 0.000 1.061 506 R CA -1.247 54.785 56.100 -0.113 0.000 1.107 506 R CB -0.175 30.101 30.300 -0.039 0.000 0.999 506 R HN -0.024 nan 8.270 nan 0.000 0.460 507 P HA 0.001 nan 4.420 nan 0.000 0.273 507 P C -0.326 176.818 177.300 -0.261 0.000 1.250 507 P CA -0.177 62.734 63.100 -0.316 0.000 0.793 507 P CB 0.477 31.953 31.700 -0.374 0.000 1.011 508 T N 0.721 115.174 114.554 -0.169 0.000 2.882 508 T HA 0.170 4.372 4.350 -0.247 0.000 0.287 508 T C 1.154 175.763 174.700 -0.152 0.000 1.014 508 T CA 0.014 62.045 62.100 -0.114 0.000 1.049 508 T CB -0.101 68.777 68.868 0.018 0.000 1.001 508 T HN 0.155 nan 8.240 nan 0.000 0.525 509 F N 0.494 120.420 119.950 -0.040 0.000 2.186 509 F HA -0.011 4.383 4.527 -0.222 0.000 0.299 509 F C 2.506 178.274 175.800 -0.053 0.000 1.090 509 F CA 1.037 58.965 58.000 -0.120 0.000 1.307 509 F CB -0.220 38.692 39.000 -0.147 0.000 1.019 509 F HN 0.699 nan 8.300 nan 0.000 0.489 510 E N -0.551 119.759 120.200 0.182 0.000 2.118 510 E HA -0.310 3.892 4.350 -0.247 0.000 0.195 510 E C 2.180 178.851 176.600 0.118 0.000 0.992 510 E CA 1.409 57.888 56.400 0.131 0.000 0.804 510 E CB -0.393 29.378 29.700 0.119 0.000 0.741 510 E HN 0.553 nan 8.360 nan 0.000 0.458 511 Y N 0.971 121.277 120.300 0.010 0.000 2.163 511 Y HA -0.171 4.229 4.550 -0.250 0.000 0.288 511 Y C 2.012 177.932 175.900 0.034 0.000 1.136 511 Y CA 1.671 59.774 58.100 0.005 0.000 1.147 511 Y CB -0.267 38.161 38.460 -0.055 0.000 0.987 511 Y HN -0.002 nan 8.280 nan 0.000 0.509 512 L N 0.363 121.646 121.223 0.099 0.000 2.042 512 L HA -0.284 3.908 4.340 -0.247 0.000 0.210 512 L C 2.738 179.645 176.870 0.063 0.000 1.076 512 L CA 2.016 56.882 54.840 0.043 0.000 0.749 512 L CB -0.771 41.221 42.059 -0.112 0.000 0.893 512 L HN 0.343 nan 8.230 nan 0.000 0.432 513 Q N -0.007 119.822 119.800 0.049 0.000 2.096 513 Q HA -0.246 3.946 4.340 -0.247 0.000 0.204 513 Q C 2.245 178.275 176.000 0.051 0.000 0.982 513 Q CA 1.926 57.769 55.803 0.067 0.000 0.850 513 Q CB -0.059 28.722 28.738 0.071 0.000 0.901 513 Q HN 0.530 nan 8.270 nan 0.000 0.422 514 A N 0.206 123.028 122.820 0.003 0.000 1.872 514 A HA -0.142 4.031 4.320 -0.247 0.000 0.214 514 A C 1.855 179.418 177.584 -0.035 0.000 1.187 514 A CA 1.034 53.057 52.037 -0.023 0.000 0.614 514 A CB -1.027 17.941 19.000 -0.053 0.000 0.826 514 A HN 0.612 nan 8.150 nan 0.000 0.442 515 F N 0.750 120.532 119.950 -0.281 0.000 2.120 515 F HA -0.223 4.154 4.527 -0.250 0.000 0.300 515 F C 1.833 177.615 175.800 -0.031 0.000 1.095 515 F CA 2.030 59.887 58.000 -0.238 0.000 1.249 515 F CB -0.188 38.565 39.000 -0.412 0.000 0.995 515 F HN 0.152 nan 8.300 nan 0.000 0.480 516 L N -0.214 121.085 121.223 0.126 0.000 2.072 516 L HA -0.134 4.058 4.340 -0.247 0.000 0.205 516 L C 2.381 179.276 176.870 0.042 0.000 1.079 516 L CA 1.364 56.240 54.840 0.060 0.000 0.752 516 L CB -0.791 41.355 42.059 0.144 0.000 0.906 516 L HN 0.093 nan 8.230 nan 0.000 0.436 517 E N 0.155 120.385 120.200 0.049 0.000 2.085 517 E HA -0.236 3.966 4.350 -0.247 0.000 0.194 517 E C 1.146 177.769 176.600 0.039 0.000 0.994 517 E CA 1.423 57.854 56.400 0.053 0.000 0.801 517 E CB 0.029 29.754 29.700 0.042 0.000 0.743 517 E HN 0.397 nan 8.360 nan 0.000 0.453 518 D N -0.974 119.411 120.400 -0.026 0.000 2.340 518 D HA -0.043 4.449 4.640 -0.247 0.000 0.220 518 D C 1.042 177.274 176.300 -0.113 0.000 1.039 518 D CA 0.051 54.017 54.000 -0.057 0.000 0.866 518 D CB -0.045 40.704 40.800 -0.086 0.000 0.913 518 D HN 0.191 nan 8.370 nan 0.000 0.523 519 Y N 0.460 120.584 120.300 -0.294 0.000 2.081 519 Y HA -0.285 4.121 4.550 -0.241 0.000 0.280 519 Y C 1.384 177.001 175.900 -0.471 0.000 1.163 519 Y CA 1.747 59.522 58.100 -0.542 0.000 1.135 519 Y CB -0.357 37.699 38.460 -0.673 0.000 0.970 519 Y HN -0.079 nan 8.280 nan 0.000 0.498 520 F N -1.283 118.618 119.950 -0.082 0.000 2.811 520 F HA 0.004 4.381 4.527 -0.250 0.000 0.301 520 F C 1.932 177.666 175.800 -0.110 0.000 1.151 520 F CA 0.961 58.895 58.000 -0.110 0.000 1.412 520 F CB -0.135 38.860 39.000 -0.008 0.000 1.113 520 F HN -0.032 nan 8.300 nan 0.000 0.579 521 T N -2.194 112.352 114.554 -0.014 0.000 3.071 521 T HA -0.017 4.185 4.350 -0.247 0.000 0.239 521 T C 1.872 176.506 174.700 -0.110 0.000 0.997 521 T CA 0.862 62.941 62.100 -0.035 0.000 1.134 521 T CB 0.039 68.902 68.868 -0.008 0.000 0.928 521 T HN 0.015 nan 8.240 nan 0.000 0.453 522 S N 0.797 116.390 115.700 -0.178 0.000 2.548 522 S HA 0.142 4.464 4.470 -0.247 0.000 0.215 522 S C 1.448 175.896 174.600 -0.253 0.000 0.976 522 S CA 0.291 58.384 58.200 -0.179 0.000 0.908 522 S CB 0.155 63.265 63.200 -0.150 0.000 0.781 522 S HN 0.410 nan 8.310 nan 0.000 0.519 523 T N 0.530 114.832 114.554 -0.421 0.000 3.449 523 T HA 0.156 4.358 4.350 -0.247 0.000 0.268 523 T C -0.137 174.248 174.700 -0.524 0.000 0.996 523 T CA -0.049 61.735 62.100 -0.526 0.000 1.125 523 T CB 0.304 68.628 68.868 -0.906 0.000 1.172 523 T HN 0.023 nan 8.240 nan 0.000 0.430 524 E N 2.376 122.137 120.200 -0.732 0.000 2.969 524 E HA 0.245 4.447 4.350 -0.247 0.000 0.213 524 E C -2.025 174.495 176.600 -0.133 0.000 1.107 524 E CA -1.911 54.253 56.400 -0.394 0.000 1.007 524 E CB 1.176 30.628 29.700 -0.413 0.000 1.326 524 E HN 0.341 nan 8.360 nan 0.000 0.432 525 P HA -0.127 nan 4.420 nan 0.000 0.220 525 P C 0.764 178.109 177.300 0.074 0.000 1.148 525 P CA 0.979 64.087 63.100 0.013 0.000 0.803 525 P CB 0.585 32.276 31.700 -0.016 0.000 0.782 526 Q N -1.323 118.514 119.800 0.062 0.000 2.320 526 Q HA 0.034 4.226 4.340 -0.247 0.000 0.201 526 Q C 0.410 176.469 176.000 0.098 0.000 0.910 526 Q CA -0.637 55.203 55.803 0.062 0.000 0.946 526 Q CB -0.950 27.802 28.738 0.024 0.000 1.062 526 Q HN 0.421 nan 8.270 nan 0.000 0.503 527 Y N 2.278 122.623 120.300 0.075 0.000 2.810 527 Y HA 0.069 4.472 4.550 -0.243 0.000 0.332 527 Y C 0.182 176.151 175.900 0.116 0.000 1.243 527 Y CA 0.679 58.860 58.100 0.136 0.000 1.537 527 Y CB 0.228 38.875 38.460 0.312 0.000 1.265 527 Y HN 0.167 nan 8.280 nan 0.000 0.572 528 Q N 7.457 126.759 119.800 -0.831 0.000 2.365 528 Q HA 0.548 4.740 4.340 -0.247 0.000 0.269 528 Q C -2.935 172.448 176.000 -1.028 0.000 1.061 528 Q CA -2.371 52.964 55.803 -0.780 0.000 0.816 528 Q CB 0.850 29.400 28.738 -0.312 0.000 1.325 528 Q HN 0.637 nan 8.270 nan 0.000 0.446 529 P HA 0.259 nan 4.420 nan 0.000 0.267 529 P C 0.206 177.452 177.300 -0.090 0.000 1.209 529 P CA 0.574 63.563 63.100 -0.185 0.000 0.763 529 P CB 0.811 32.498 31.700 -0.021 0.000 0.816 530 G N 2.061 110.863 108.800 0.004 0.000 2.509 530 G HA2 0.392 4.204 3.960 -0.247 0.000 0.269 530 G HA3 0.392 4.204 3.960 -0.247 0.000 0.269 530 G C 1.152 176.064 174.900 0.020 0.000 1.416 530 G CA 0.204 45.311 45.100 0.012 0.000 1.052 530 G HN 0.427 nan 8.290 nan 0.000 0.542 531 E N -0.931 119.277 120.200 0.014 0.000 2.285 531 E HA -0.005 4.197 4.350 -0.247 0.000 0.194 531 E C 1.787 178.390 176.600 0.006 0.000 0.997 531 E CA 1.676 58.080 56.400 0.006 0.000 0.845 531 E CB -0.300 29.398 29.700 -0.003 0.000 0.782 531 E HN 0.482 nan 8.360 nan 0.000 0.491 532 N N -1.987 116.725 118.700 0.020 0.000 2.430 532 N HA 0.265 4.857 4.740 -0.247 0.000 0.235 532 N C 0.358 175.896 175.510 0.047 0.000 1.108 532 N CA -0.055 53.004 53.050 0.014 0.000 0.834 532 N CB 0.781 39.267 38.487 -0.000 0.000 1.430 532 N HN 0.324 nan 8.380 nan 0.000 0.463 533 L N 0.000 121.273 121.223 0.084 0.000 2.949 533 L HA 0.000 4.192 4.340 -0.247 0.000 0.249 533 L CA 0.000 54.927 54.840 0.144 0.000 0.813 533 L CB 0.000 42.142 42.059 0.138 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502