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 1yol_1_A DATA FIRST_RESID 258 DATA SEQUENCE AKDAWEIPRE SLRLEVKLGQ GXXGEVWMGT WNGTTRVAIK TLKPGTMSPE DATA SEQUENCE AFLQEAQVMK KLRHEKLVQL YAVVSEEPIY IVTEYMNKGS LLDFLKGETG DATA SEQUENCE KYLRLPQLVD MSAQIASGMA YVERMNYVHR DLRAANILVG ENLVCKVADX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXP IKWTAPEAAL YGRFTIKSDV WSFGILLTEL DATA SEQUENCE TTKGRVPYPG MVNREVLDQV ERGYRMPCPP ECPESLHDLM CQCWRKEPEE 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 258 A HA 0.000 nan 4.320 nan 0.000 0.244 258 A C 0.000 177.610 177.584 0.044 0.000 1.274 258 A CA 0.000 52.057 52.037 0.033 0.000 0.836 258 A CB 0.000 19.018 19.000 0.030 0.000 0.831 259 K N 1.482 121.912 120.400 0.050 0.000 2.087 259 K HA 0.575 4.895 4.320 -0.000 0.000 0.255 259 K C -0.165 176.480 176.600 0.076 0.000 0.988 259 K CA -0.343 55.984 56.287 0.068 0.000 0.915 259 K CB 1.232 33.775 32.500 0.071 0.000 1.043 259 K HN 0.922 nan 8.250 nan 0.000 0.457 260 D N -1.250 119.215 120.400 0.108 0.000 2.549 260 D HA 0.304 4.944 4.640 -0.000 0.000 0.270 260 D C 0.397 176.758 176.300 0.103 0.000 1.181 260 D CA -0.720 53.348 54.000 0.114 0.000 1.070 260 D CB 0.323 41.224 40.800 0.168 0.000 1.154 260 D HN 0.287 nan 8.370 nan 0.000 0.602 261 A N -1.166 121.675 122.820 0.035 0.000 2.235 261 A HA 0.071 4.391 4.320 -0.000 0.000 0.208 261 A C 1.321 178.847 177.584 -0.096 0.000 1.172 261 A CA -0.041 51.962 52.037 -0.055 0.000 0.786 261 A CB -1.080 17.834 19.000 -0.143 0.000 0.804 261 A HN 0.624 nan 8.150 nan 0.000 0.479 262 W N -0.034 121.298 121.300 0.055 0.000 2.658 262 W HA 0.176 4.836 4.660 0.000 0.000 0.263 262 W C 0.903 177.454 176.519 0.054 0.000 1.274 262 W CA 0.143 57.520 57.345 0.054 0.000 1.343 262 W CB 0.217 29.696 29.460 0.031 0.000 1.106 262 W HN 0.247 nan 8.180 nan 0.000 0.615 263 E N 1.922 122.279 120.200 0.262 0.000 2.452 263 E HA 0.112 4.462 4.350 -0.000 0.000 0.261 263 E C -0.141 176.563 176.600 0.174 0.000 0.987 263 E CA 0.355 56.864 56.400 0.182 0.000 0.926 263 E CB 0.051 29.831 29.700 0.134 0.000 0.934 263 E HN 0.255 nan 8.360 nan 0.000 0.452 264 I N 0.703 121.373 120.570 0.167 0.000 3.042 264 I HA 0.700 4.870 4.170 -0.000 0.000 0.310 264 I C -2.423 173.785 176.117 0.152 0.000 1.117 264 I CA -2.792 58.624 61.300 0.193 0.000 1.003 264 I CB 2.400 40.571 38.000 0.284 0.000 1.228 264 I HN 0.319 nan 8.210 nan 0.000 0.443 265 P HA 0.236 nan 4.420 nan 0.000 0.279 265 P C 0.137 177.510 177.300 0.122 0.000 1.239 265 P CA -0.475 62.695 63.100 0.116 0.000 0.789 265 P CB 1.340 33.097 31.700 0.095 0.000 0.933 266 R N 2.081 122.649 120.500 0.114 0.000 2.139 266 R HA -0.203 4.137 4.340 -0.000 0.000 0.243 266 R C 0.981 177.314 176.300 0.055 0.000 1.145 266 R CA 1.600 57.766 56.100 0.110 0.000 0.976 266 R CB -0.901 29.495 30.300 0.160 0.000 0.866 266 R HN 0.278 nan 8.270 nan 0.000 0.449 267 E N 1.490 121.726 120.200 0.059 0.000 2.209 267 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 267 E C 1.980 178.611 176.600 0.052 0.000 0.993 267 E CA 1.803 58.227 56.400 0.039 0.000 0.819 267 E CB -0.036 29.687 29.700 0.038 0.000 0.745 267 E HN 0.632 nan 8.360 nan 0.000 0.477 268 S N -0.281 115.480 115.700 0.101 0.000 2.515 268 S HA -0.013 4.457 4.470 -0.000 0.000 0.231 268 S C 0.680 175.393 174.600 0.189 0.000 0.987 268 S CA 0.242 58.540 58.200 0.164 0.000 0.936 268 S CB -0.142 63.232 63.200 0.291 0.000 0.766 268 S HN 0.069 nan 8.310 nan 0.000 0.528 269 L N 2.035 123.305 121.223 0.078 0.000 2.296 269 L HA 0.541 4.881 4.340 -0.000 0.000 0.286 269 L C 0.405 177.229 176.870 -0.076 0.000 1.023 269 L CA -0.629 54.207 54.840 -0.007 0.000 0.812 269 L CB 1.154 43.119 42.059 -0.156 0.000 1.223 269 L HN 0.035 nan 8.230 nan 0.000 0.421 270 R N 3.741 124.207 120.500 -0.057 0.000 2.320 270 R HA 0.354 4.694 4.340 -0.000 0.000 0.319 270 R C -1.227 175.000 176.300 -0.121 0.000 0.969 270 R CA -0.993 55.052 56.100 -0.091 0.000 0.857 270 R CB 1.107 31.383 30.300 -0.040 0.000 1.160 270 R HN 0.439 nan 8.270 nan 0.000 0.491 271 L N 4.977 126.057 121.223 -0.238 0.000 2.515 271 L HA 0.082 4.422 4.340 -0.000 0.000 0.281 271 L C 1.398 178.204 176.870 -0.107 0.000 1.131 271 L CA 0.641 55.312 54.840 -0.282 0.000 0.905 271 L CB 0.498 42.108 42.059 -0.748 0.000 1.246 271 L HN 0.561 nan 8.230 nan 0.000 0.463 272 E N 1.849 122.099 120.200 0.083 0.000 2.041 272 E HA 0.109 4.459 4.350 -0.000 0.000 0.202 272 E C -0.207 176.599 176.600 0.342 0.000 0.945 272 E CA 0.256 56.743 56.400 0.144 0.000 0.878 272 E CB 0.129 29.867 29.700 0.063 0.000 0.886 272 E HN 0.265 nan 8.360 nan 0.000 0.487 273 V N 2.283 122.350 119.914 0.255 0.000 2.407 273 V HA 0.151 4.271 4.120 -0.000 0.000 0.278 273 V C 0.010 176.118 176.094 0.024 0.000 1.037 273 V CA -0.616 61.770 62.300 0.144 0.000 0.900 273 V CB 1.201 33.046 31.823 0.036 0.000 0.983 273 V HN 0.177 nan 8.190 nan 0.000 0.459 274 K N 3.355 123.526 120.400 -0.382 0.000 2.350 274 K HA 0.381 4.700 4.320 -0.000 0.000 0.279 274 K C 0.213 176.541 176.600 -0.453 0.000 1.027 274 K CA -0.256 55.441 56.287 -0.985 0.000 0.969 274 K CB 0.714 32.446 32.500 -1.280 0.000 0.954 274 K HN 0.650 nan 8.250 nan 0.000 0.474 275 L N 2.196 123.188 121.223 -0.385 0.000 2.577 275 L HA 0.342 4.682 4.340 -0.000 0.000 0.225 275 L C 0.973 177.758 176.870 -0.142 0.000 1.053 275 L CA 0.015 54.761 54.840 -0.157 0.000 0.866 275 L CB 0.831 42.873 42.059 -0.028 0.000 1.132 275 L HN 0.852 nan 8.230 nan 0.000 0.486 276 G N -1.008 107.681 108.800 -0.184 0.000 2.506 276 G HA2 0.597 4.557 3.960 -0.000 0.000 0.292 276 G HA3 0.597 4.557 3.960 -0.000 0.000 0.292 276 G C -1.958 172.885 174.900 -0.094 0.000 1.425 276 G CA 0.367 45.402 45.100 -0.108 0.000 0.788 276 G HN 0.044 nan 8.290 nan 0.000 0.490 277 Q N -1.749 118.025 119.800 -0.043 0.000 2.522 277 Q HA 0.944 5.284 4.340 -0.000 0.000 0.285 277 Q C -0.151 175.855 176.000 0.009 0.000 0.982 277 Q CA 0.028 55.825 55.803 -0.009 0.000 0.805 277 Q CB 1.616 nan 28.738 nan 0.000 1.457 277 Q HN 2.619 nan 8.270 nan 0.000 0.394 282 E N -1.575 118.732 120.200 0.177 0.000 2.370 282 E HA 0.713 5.063 4.350 -0.000 0.000 0.259 282 E C -1.390 175.358 176.600 0.246 0.000 0.947 282 E CA -0.885 55.631 56.400 0.193 0.000 0.809 282 E CB 2.948 32.825 29.700 0.295 0.000 1.300 282 E HN 0.276 nan 8.360 nan 0.000 0.419 283 V N 0.848 120.849 119.914 0.146 0.000 2.686 283 V HA 0.383 4.503 4.120 -0.000 0.000 0.306 283 V C -1.599 174.547 176.094 0.086 0.000 1.065 283 V CA -0.827 61.586 62.300 0.189 0.000 0.894 283 V CB 1.145 33.024 31.823 0.094 0.000 1.004 283 V HN 0.586 nan 8.190 nan 0.000 0.424 284 W N 3.132 124.456 121.300 0.041 0.000 2.844 284 W HA 0.687 5.348 4.660 0.001 0.000 0.340 284 W C 0.085 176.603 176.519 -0.001 0.000 1.093 284 W CA -0.874 56.480 57.345 0.015 0.000 1.212 284 W CB 1.573 31.026 29.460 -0.012 0.000 1.422 284 W HN 0.276 nan 8.180 nan 0.000 0.515 285 M N 1.954 121.665 119.600 0.185 0.000 2.240 285 M HA 0.526 5.006 4.480 -0.000 0.000 0.333 285 M C 0.481 176.805 176.300 0.041 0.000 1.110 285 M CA 0.926 56.216 55.300 -0.017 0.000 1.173 285 M CB 0.481 32.989 32.600 -0.153 0.000 1.458 285 M HN 0.732 nan 8.290 nan 0.000 0.458 286 G N 1.820 110.585 108.800 -0.058 0.000 2.428 286 G HA2 0.452 4.412 3.960 -0.000 0.000 0.304 286 G HA3 0.452 4.412 3.960 -0.000 0.000 0.304 286 G C -1.762 173.140 174.900 0.003 0.000 1.303 286 G CA -0.491 44.603 45.100 -0.011 0.000 0.825 286 G HN 0.597 nan 8.290 nan 0.000 0.484 287 T N -0.219 114.360 114.554 0.041 0.000 2.900 287 T HA 0.578 4.928 4.350 -0.000 0.000 0.295 287 T C -1.954 172.868 174.700 0.203 0.000 1.044 287 T CA -0.206 61.955 62.100 0.101 0.000 0.995 287 T CB 2.177 71.078 68.868 0.055 0.000 1.072 287 T HN 0.632 nan 8.240 nan 0.000 0.473 288 W N 3.212 124.522 121.300 0.018 0.000 2.739 288 W HA 0.499 5.159 4.660 -0.000 0.000 0.331 288 W C 0.335 176.860 176.519 0.010 0.000 1.049 288 W CA -1.114 56.247 57.345 0.026 0.000 1.234 288 W CB -0.099 29.408 29.460 0.077 0.000 1.404 288 W HN 0.998 nan 8.180 nan 0.000 0.477 289 N N 1.572 120.256 118.700 -0.027 0.000 1.156 289 N HA -0.348 4.392 4.740 -0.000 0.000 0.125 289 N C 1.004 176.449 175.510 -0.108 0.000 0.726 289 N CA 2.211 55.146 53.050 -0.192 0.000 0.887 289 N CB -1.260 36.930 38.487 -0.495 0.000 1.163 289 N HN 0.646 nan 8.380 nan 0.000 0.564 290 G N -0.945 107.765 108.800 -0.151 0.000 2.622 290 G HA2 0.078 4.038 3.960 -0.000 0.000 0.206 290 G HA3 0.078 4.038 3.960 -0.000 0.000 0.206 290 G C 0.419 175.288 174.900 -0.052 0.000 1.458 290 G CA 1.623 46.669 45.100 -0.090 0.000 0.919 290 G HN 0.824 nan 8.290 nan 0.000 0.508 291 T N -1.665 112.855 114.554 -0.056 0.000 3.378 291 T HA 0.564 4.914 4.350 -0.000 0.000 0.359 291 T C -0.723 173.977 174.700 0.000 0.000 1.815 291 T CA -0.499 61.590 62.100 -0.018 0.000 1.509 291 T CB 0.672 69.529 68.868 -0.018 0.000 1.049 291 T HN 0.110 nan 8.240 nan 0.000 0.705 292 T N 2.418 116.997 114.554 0.042 0.000 2.906 292 T HA 0.425 4.775 4.350 -0.000 0.000 0.302 292 T C -0.167 174.659 174.700 0.210 0.000 1.002 292 T CA -0.736 61.442 62.100 0.129 0.000 0.988 292 T CB 1.450 70.402 68.868 0.141 0.000 0.972 292 T HN 0.540 nan 8.240 nan 0.000 0.447 293 R N 3.071 123.677 120.500 0.177 0.000 2.401 293 R HA 0.509 4.849 4.340 -0.000 0.000 0.299 293 R C -0.020 176.418 176.300 0.229 0.000 1.064 293 R CA -0.224 55.956 56.100 0.133 0.000 1.000 293 R CB 0.142 30.483 30.300 0.069 0.000 0.973 293 R HN 0.549 nan 8.270 nan 0.000 0.438 294 V N 0.695 120.702 119.914 0.155 0.000 3.158 294 V HA 0.930 5.050 4.120 -0.000 0.000 0.311 294 V C -0.888 175.254 176.094 0.079 0.000 1.181 294 V CA -0.947 61.446 62.300 0.154 0.000 1.054 294 V CB 1.827 33.754 31.823 0.173 0.000 1.085 294 V HN 0.854 nan 8.190 nan 0.000 0.446 295 A N 1.712 124.577 122.820 0.075 0.000 2.325 295 A HA 0.941 5.261 4.320 -0.000 0.000 0.333 295 A C -0.643 176.966 177.584 0.042 0.000 1.155 295 A CA -0.781 51.320 52.037 0.107 0.000 0.814 295 A CB 0.829 19.912 19.000 0.138 0.000 1.206 295 A HN 0.980 nan 8.150 nan 0.000 0.482 296 I N 1.490 122.120 120.570 0.100 0.000 2.478 296 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 296 I C -0.167 176.075 176.117 0.209 0.000 1.042 296 I CA -0.418 60.938 61.300 0.093 0.000 1.067 296 I CB 2.070 40.067 38.000 -0.004 0.000 1.233 296 I HN 0.572 nan 8.210 nan 0.000 0.431 297 K N 4.187 124.718 120.400 0.218 0.000 2.172 297 K HA 0.531 4.851 4.320 -0.000 0.000 0.276 297 K C -0.114 176.772 176.600 0.477 0.000 1.013 297 K CA -0.368 56.113 56.287 0.324 0.000 0.913 297 K CB 1.686 34.334 32.500 0.247 0.000 1.055 297 K HN 0.739 nan 8.250 nan 0.000 0.461 298 T N 0.030 114.843 114.554 0.432 0.000 2.940 298 T HA 0.475 4.825 4.350 -0.000 0.000 0.288 298 T C -0.818 173.803 174.700 -0.132 0.000 1.033 298 T CA -1.017 61.237 62.100 0.257 0.000 1.033 298 T CB 1.200 70.244 68.868 0.293 0.000 1.079 298 T HN 0.260 nan 8.240 nan 0.000 0.496 299 L N 1.946 122.844 121.223 -0.541 0.000 2.294 299 L HA 0.501 4.841 4.340 -0.000 0.000 0.283 299 L C 0.066 176.716 176.870 -0.367 0.000 1.015 299 L CA -0.715 53.639 54.840 -0.810 0.000 0.831 299 L CB 0.986 42.295 42.059 -1.250 0.000 1.217 299 L HN 0.751 nan 8.230 nan 0.000 0.420 300 K N 6.961 127.232 120.400 -0.214 0.000 2.338 300 K HA 0.288 4.608 4.320 -0.000 0.000 0.290 300 K C -2.291 174.235 176.600 -0.123 0.000 1.069 300 K CA -1.509 54.712 56.287 -0.110 0.000 0.941 300 K CB 0.615 33.092 32.500 -0.038 0.000 1.023 300 K HN 0.432 nan 8.250 nan 0.000 0.477 301 P HA -0.099 nan 4.420 nan 0.000 0.261 301 P C 0.547 177.803 177.300 -0.074 0.000 1.165 301 P CA 1.067 64.105 63.100 -0.103 0.000 0.759 301 P CB 0.428 32.081 31.700 -0.078 0.000 0.772 302 G N 1.999 110.756 108.800 -0.071 0.000 2.349 302 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.213 302 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.213 302 G C 1.369 176.245 174.900 -0.041 0.000 1.044 302 G CA 0.468 45.540 45.100 -0.047 0.000 0.633 302 G HN 0.583 nan 8.290 nan 0.000 0.506 303 T N 1.024 115.550 114.554 -0.048 0.000 2.746 303 T HA 0.238 4.588 4.350 -0.000 0.000 0.267 303 T C 1.145 175.836 174.700 -0.015 0.000 1.039 303 T CA 2.431 64.514 62.100 -0.028 0.000 1.142 303 T CB -0.367 68.484 68.868 -0.028 0.000 0.866 303 T HN 1.293 nan 8.240 nan 0.000 0.444 304 M N -0.201 119.385 119.600 -0.023 0.000 2.603 304 M HA 0.559 5.039 4.480 -0.000 0.000 0.275 304 M C -0.430 175.868 176.300 -0.003 0.000 1.226 304 M CA -1.053 54.250 55.300 0.005 0.000 0.870 304 M CB 1.802 34.431 32.600 0.049 0.000 1.716 304 M HN 0.004 nan 8.290 nan 0.000 0.482 305 S N 0.298 116.005 115.700 0.012 0.000 2.584 305 S HA 0.358 4.828 4.470 -0.000 0.000 0.270 305 S C -2.225 172.394 174.600 0.031 0.000 1.346 305 S CA -0.671 57.533 58.200 0.007 0.000 1.018 305 S CB 0.135 63.340 63.200 0.008 0.000 0.899 305 S HN 0.653 nan 8.310 nan 0.000 0.542 306 P HA -0.140 nan 4.420 nan 0.000 0.214 306 P C 1.463 178.804 177.300 0.068 0.000 1.163 306 P CA 1.354 64.477 63.100 0.038 0.000 0.889 306 P CB -0.007 31.697 31.700 0.006 0.000 0.790 307 E N -0.597 119.625 120.200 0.036 0.000 2.097 307 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 307 E C 2.007 178.623 176.600 0.028 0.000 1.000 307 E CA 1.743 58.158 56.400 0.025 0.000 0.804 307 E CB -0.971 28.736 29.700 0.012 0.000 0.740 307 E HN 0.115 nan 8.360 nan 0.000 0.454 308 A N -0.533 122.313 122.820 0.044 0.000 1.897 308 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 308 A C 2.089 179.714 177.584 0.069 0.000 1.181 308 A CA 1.163 53.224 52.037 0.040 0.000 0.620 308 A CB -0.772 18.253 19.000 0.043 0.000 0.821 308 A HN 0.416 nan 8.150 nan 0.000 0.443 309 F N 0.386 120.308 119.950 -0.046 0.000 2.234 309 F HA 0.060 4.586 4.527 -0.000 0.000 0.299 309 F C 1.214 176.980 175.800 -0.058 0.000 1.087 309 F CA 0.971 58.941 58.000 -0.050 0.000 1.340 309 F CB 0.016 38.986 39.000 -0.051 0.000 1.031 309 F HN 0.069 nan 8.300 nan 0.000 0.500 310 L N 0.306 121.539 121.223 0.017 0.000 2.805 310 L HA 0.093 4.433 4.340 -0.000 0.000 0.237 310 L C 1.438 178.257 176.870 -0.086 0.000 1.252 310 L CA 0.019 54.819 54.840 -0.068 0.000 1.064 310 L CB -0.521 41.537 42.059 -0.002 0.000 1.361 310 L HN 0.233 nan 8.230 nan 0.000 0.474 311 Q N 0.221 119.956 119.800 -0.108 0.000 2.061 311 Q HA -0.163 4.177 4.340 -0.000 0.000 0.195 311 Q C 1.867 177.776 176.000 -0.153 0.000 0.967 311 Q CA 1.039 56.779 55.803 -0.104 0.000 0.829 311 Q CB 0.168 28.850 28.738 -0.094 0.000 0.900 311 Q HN 0.474 nan 8.270 nan 0.000 0.450 312 E N 0.576 120.641 120.200 -0.225 0.000 2.085 312 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 312 E C 1.828 178.271 176.600 -0.263 0.000 0.994 312 E CA 1.135 57.378 56.400 -0.261 0.000 0.801 312 E CB -0.017 29.474 29.700 -0.347 0.000 0.743 312 E HN 0.332 nan 8.360 nan 0.000 0.453 313 A N 0.480 123.130 122.820 -0.283 0.000 1.872 313 A HA -0.204 4.116 4.320 -0.000 0.000 0.214 313 A C 2.103 179.519 177.584 -0.280 0.000 1.187 313 A CA 1.526 53.384 52.037 -0.297 0.000 0.614 313 A CB -0.583 18.258 19.000 -0.266 0.000 0.826 313 A HN 0.247 nan 8.150 nan 0.000 0.442 314 Q N 0.155 119.842 119.800 -0.188 0.000 2.135 314 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 314 Q C 2.010 177.949 176.000 -0.101 0.000 0.981 314 Q CA 2.378 58.106 55.803 -0.125 0.000 0.856 314 Q CB -0.647 28.055 28.738 -0.059 0.000 0.902 314 Q HN 0.664 nan 8.270 nan 0.000 0.425 315 V N -2.591 117.261 119.914 -0.103 0.000 2.453 315 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 315 V C 2.060 178.035 176.094 -0.199 0.000 1.048 315 V CA 1.760 64.004 62.300 -0.093 0.000 1.049 315 V CB -0.679 31.109 31.823 -0.058 0.000 0.672 315 V HN 0.303 nan 8.190 nan 0.000 0.457 316 M N -0.051 119.409 119.600 -0.233 0.000 2.279 316 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 316 M C 2.279 178.397 176.300 -0.303 0.000 1.062 316 M CA 1.803 56.946 55.300 -0.262 0.000 1.099 316 M CB -0.341 32.079 32.600 -0.301 0.000 1.394 316 M HN 0.357 nan 8.290 nan 0.000 0.426 317 K N 0.157 120.342 120.400 -0.358 0.000 2.097 317 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 317 K C 1.692 178.311 176.600 0.031 0.000 1.050 317 K CA 1.169 57.261 56.287 -0.325 0.000 0.938 317 K CB 0.030 32.352 32.500 -0.296 0.000 0.718 317 K HN 0.135 nan 8.250 nan 0.000 0.442 318 K N 0.207 120.604 120.400 -0.005 0.000 2.379 318 K HA 0.156 4.476 4.320 -0.000 0.000 0.194 318 K C -0.056 176.556 176.600 0.021 0.000 1.031 318 K CA 0.211 56.530 56.287 0.054 0.000 1.037 318 K CB 0.454 33.002 32.500 0.079 0.000 0.824 318 K HN -0.020 nan 8.250 nan 0.000 0.516 319 L N 1.639 122.838 121.223 -0.041 0.000 2.276 319 L HA 0.417 4.757 4.340 -0.000 0.000 0.286 319 L C -0.414 176.524 176.870 0.114 0.000 1.024 319 L CA -0.616 54.275 54.840 0.085 0.000 0.826 319 L CB 1.304 43.324 42.059 -0.066 0.000 1.211 319 L HN -0.018 nan 8.230 nan 0.000 0.422 320 R N 2.947 123.529 120.500 0.137 0.000 2.483 320 R HA 0.555 4.895 4.340 -0.000 0.000 0.303 320 R C -1.557 174.552 176.300 -0.319 0.000 0.987 320 R CA -0.647 55.439 56.100 -0.023 0.000 0.881 320 R CB 1.313 31.661 30.300 0.079 0.000 1.177 320 R HN 0.712 nan 8.270 nan 0.000 0.451 321 H N 0.832 119.638 119.070 -0.439 0.000 3.068 321 H HA 0.097 4.653 4.556 -0.000 0.000 0.342 321 H C -0.067 175.110 175.328 -0.252 0.000 1.284 321 H CA -0.514 55.213 56.048 -0.535 0.000 1.181 321 H CB 1.864 31.027 29.762 -0.999 0.000 1.898 321 H HN 0.527 nan 8.280 nan 0.000 0.540 322 E N 1.442 121.207 120.200 -0.724 0.000 2.204 322 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 322 E C 0.248 176.746 176.600 -0.169 0.000 0.990 322 E CA 0.972 57.149 56.400 -0.372 0.000 0.821 322 E CB 0.272 29.746 29.700 -0.377 0.000 0.750 322 E HN 0.381 nan 8.360 nan 0.000 0.477 323 K N -0.004 120.390 120.400 -0.010 0.000 2.455 323 K HA 0.198 4.518 4.320 -0.000 0.000 0.206 323 K C -0.258 176.398 176.600 0.093 0.000 1.027 323 K CA -0.328 56.021 56.287 0.104 0.000 1.113 323 K CB 0.513 33.122 32.500 0.182 0.000 0.850 323 K HN -0.026 nan 8.250 nan 0.000 0.503 324 L N 0.535 121.794 121.223 0.060 0.000 2.346 324 L HA 0.326 4.666 4.340 -0.000 0.000 0.274 324 L C -0.134 176.719 176.870 -0.028 0.000 1.007 324 L CA -0.953 53.893 54.840 0.009 0.000 0.818 324 L CB 1.839 43.903 42.059 0.007 0.000 1.284 324 L HN -0.236 nan 8.230 nan 0.000 0.424 325 V N 2.232 122.118 119.914 -0.046 0.000 2.599 325 V HA 0.055 4.174 4.120 -0.000 0.000 0.300 325 V C 0.288 176.330 176.094 -0.087 0.000 1.034 325 V CA -0.280 61.973 62.300 -0.078 0.000 1.115 325 V CB 0.740 32.505 31.823 -0.096 0.000 0.934 325 V HN 0.769 nan 8.190 nan 0.000 0.485 326 Q N 4.021 123.770 119.800 -0.086 0.000 2.322 326 Q HA 0.370 4.710 4.340 -0.000 0.000 0.256 326 Q C -0.741 175.200 176.000 -0.099 0.000 0.960 326 Q CA -0.416 55.372 55.803 -0.025 0.000 0.934 326 Q CB 1.162 29.973 28.738 0.122 0.000 1.200 326 Q HN 0.652 nan 8.270 nan 0.000 0.435 327 L N 5.276 126.435 121.223 -0.107 0.000 2.525 327 L HA -0.048 4.292 4.340 -0.000 0.000 0.278 327 L C -0.345 176.666 176.870 0.234 0.000 1.218 327 L CA 1.043 55.777 54.840 -0.176 0.000 0.878 327 L CB 0.160 41.895 42.059 -0.540 0.000 1.127 327 L HN 0.763 nan 8.230 nan 0.000 0.492 328 Y N 3.797 124.102 120.300 0.008 0.000 2.506 328 Y HA 0.614 5.164 4.550 0.000 0.000 0.287 328 Y C 0.869 176.851 175.900 0.135 0.000 1.147 328 Y CA 0.070 58.230 58.100 0.100 0.000 1.241 328 Y CB -0.351 37.980 38.460 -0.215 0.000 1.279 328 Y HN 0.684 nan 8.280 nan 0.000 0.527 329 A N -0.478 122.381 122.820 0.065 0.000 2.564 329 A HA 0.701 5.021 4.320 -0.000 0.000 0.291 329 A C -1.687 175.884 177.584 -0.022 0.000 1.102 329 A CA -0.076 51.993 52.037 0.054 0.000 0.660 329 A CB 1.112 19.931 19.000 -0.301 0.000 1.283 329 A HN 0.182 nan 8.150 nan 0.000 0.430 330 V N -2.223 117.722 119.914 0.051 0.000 2.932 330 V HA 0.815 4.935 4.120 -0.000 0.000 0.307 330 V C -1.158 174.990 176.094 0.090 0.000 1.147 330 V CA -0.741 61.584 62.300 0.041 0.000 0.951 330 V CB 1.399 33.231 31.823 0.015 0.000 1.031 330 V HN 1.058 nan 8.190 nan 0.000 0.426 331 V N 4.078 124.062 119.914 0.116 0.000 2.293 331 V HA 0.386 4.506 4.120 -0.000 0.000 0.275 331 V C 1.141 177.275 176.094 0.066 0.000 1.021 331 V CA 0.558 62.931 62.300 0.122 0.000 0.815 331 V CB 0.956 32.911 31.823 0.220 0.000 1.025 331 V HN 1.160 nan 8.190 nan 0.000 0.448 332 S N 2.015 117.749 115.700 0.056 0.000 2.660 332 S HA 0.294 4.764 4.470 -0.000 0.000 0.227 332 S C 0.187 174.796 174.600 0.014 0.000 0.948 332 S CA -0.279 57.944 58.200 0.038 0.000 0.948 332 S CB 0.015 63.242 63.200 0.045 0.000 0.779 332 S HN 0.754 nan 8.310 nan 0.000 0.487 333 E N 1.084 121.283 120.200 -0.001 0.000 2.312 333 E HA 0.310 4.660 4.350 -0.000 0.000 0.267 333 E C -0.977 175.580 176.600 -0.071 0.000 0.894 333 E CA -0.742 55.645 56.400 -0.023 0.000 0.773 333 E CB 1.427 31.125 29.700 -0.002 0.000 1.241 333 E HN 0.387 nan 8.360 nan 0.000 0.432 334 E N 3.117 123.265 120.200 -0.087 0.000 2.360 334 E HA 0.152 4.502 4.350 -0.000 0.000 0.269 334 E C -1.974 174.545 176.600 -0.135 0.000 1.022 334 E CA -1.572 54.742 56.400 -0.143 0.000 0.887 334 E CB 0.110 29.741 29.700 -0.115 0.000 0.990 334 E HN 0.281 nan 8.360 nan 0.000 0.426 335 P HA 0.146 nan 4.420 nan 0.000 0.271 335 P C -0.379 176.478 177.300 -0.737 0.000 1.226 335 P CA 0.100 62.952 63.100 -0.413 0.000 0.765 335 P CB 0.523 31.997 31.700 -0.377 0.000 0.835 336 I N 4.036 124.255 120.570 -0.585 0.000 2.496 336 I HA 0.138 4.308 4.170 -0.000 0.000 0.285 336 I C 0.046 175.870 176.117 -0.489 0.000 1.080 336 I CA -0.223 60.828 61.300 -0.414 0.000 1.404 336 I CB 0.050 37.967 38.000 -0.139 0.000 1.403 336 I HN 0.343 nan 8.210 nan 0.000 0.539 337 Y N 5.986 126.344 120.300 0.096 0.000 2.425 337 Y HA 0.579 5.128 4.550 -0.000 0.000 0.344 337 Y C -0.068 175.884 175.900 0.087 0.000 0.969 337 Y CA -0.921 57.242 58.100 0.105 0.000 1.052 337 Y CB 1.864 40.333 38.460 0.016 0.000 1.215 337 Y HN 0.298 nan 8.280 nan 0.000 0.451 338 I N 3.752 124.469 120.570 0.245 0.000 2.412 338 I HA 0.547 4.716 4.170 -0.000 0.000 0.296 338 I C -0.931 175.180 176.117 -0.010 0.000 0.987 338 I CA -1.106 60.214 61.300 0.033 0.000 1.180 338 I CB 1.659 39.598 38.000 -0.103 0.000 1.340 338 I HN 0.251 nan 8.210 nan 0.000 0.455 339 V N 3.994 123.846 119.914 -0.104 0.000 2.656 339 V HA 0.683 4.803 4.120 -0.000 0.000 0.307 339 V C -0.015 175.942 176.094 -0.228 0.000 1.051 339 V CA -0.393 61.809 62.300 -0.163 0.000 0.893 339 V CB 2.000 33.659 31.823 -0.274 0.000 0.999 339 V HN 0.942 nan 8.190 nan 0.000 0.426 340 T N -0.036 114.328 114.554 -0.316 0.000 2.816 340 T HA 0.583 4.933 4.350 -0.000 0.000 0.299 340 T C -0.476 173.708 174.700 -0.860 0.000 1.230 340 T CA -0.825 60.944 62.100 -0.552 0.000 1.007 340 T CB 1.873 70.554 68.868 -0.313 0.000 1.289 340 T HN 0.885 nan 8.240 nan 0.000 0.508 341 E N 0.433 119.969 120.200 -1.107 0.000 2.438 341 E HA 0.095 4.445 4.350 -0.000 0.000 0.261 341 E C -1.179 175.332 176.600 -0.148 0.000 1.103 341 E CA -0.687 55.367 56.400 -0.577 0.000 0.959 341 E CB 0.208 29.774 29.700 -0.224 0.000 0.958 341 E HN 0.614 nan 8.360 nan 0.000 0.447 342 Y N 2.571 122.813 120.300 -0.096 0.000 2.326 342 Y HA 0.247 4.797 4.550 -0.000 0.000 0.337 342 Y C -0.741 175.139 175.900 -0.033 0.000 1.023 342 Y CA -1.368 56.706 58.100 -0.042 0.000 1.143 342 Y CB 1.106 39.575 38.460 0.016 0.000 1.183 342 Y HN 0.441 nan 8.280 nan 0.000 0.485 343 M N 7.070 126.302 119.600 -0.613 0.000 2.080 343 M HA 0.140 4.620 4.480 -0.000 0.000 0.350 343 M C 0.663 176.482 176.300 -0.801 0.000 1.143 343 M CA -0.380 54.601 55.300 -0.532 0.000 1.064 343 M CB 0.423 32.844 32.600 -0.298 0.000 1.429 343 M HN 0.798 nan 8.290 nan 0.000 0.418 344 N N 1.649 119.923 118.700 -0.710 0.000 2.512 344 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 344 N C 0.491 175.860 175.510 -0.235 0.000 1.073 344 N CA 0.778 53.489 53.050 -0.565 0.000 0.911 344 N CB 0.177 38.579 38.487 -0.141 0.000 0.964 344 N HN 0.239 nan 8.380 nan 0.000 0.447 345 K N 0.178 120.440 120.400 -0.230 0.000 2.358 345 K HA 0.256 4.576 4.320 -0.000 0.000 0.197 345 K C 1.074 177.616 176.600 -0.097 0.000 1.025 345 K CA 0.351 56.557 56.287 -0.134 0.000 1.104 345 K CB 0.015 32.364 32.500 -0.252 0.000 0.855 345 K HN 0.365 nan 8.250 nan 0.000 0.531 346 G N 1.493 110.205 108.800 -0.146 0.000 2.539 346 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.256 346 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.256 346 G C -0.125 174.734 174.900 -0.067 0.000 1.233 346 G CA 0.124 45.175 45.100 -0.082 0.000 0.936 346 G HN 0.394 nan 8.290 nan 0.000 0.571 347 S N -0.143 115.548 115.700 -0.015 0.000 2.584 347 S HA 0.535 5.005 4.470 -0.000 0.000 0.273 347 S C 1.661 176.281 174.600 0.034 0.000 1.311 347 S CA 0.201 58.396 58.200 -0.009 0.000 1.034 347 S CB 1.495 64.693 63.200 -0.004 0.000 0.939 347 S HN 1.275 nan 8.310 nan 0.000 0.513 348 L N 2.130 123.365 121.223 0.020 0.000 2.042 348 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 348 L C 2.289 179.237 176.870 0.129 0.000 1.076 348 L CA 1.575 56.460 54.840 0.076 0.000 0.749 348 L CB -0.556 41.526 42.059 0.039 0.000 0.893 348 L HN 0.863 nan 8.230 nan 0.000 0.432 349 L N 0.284 121.552 121.223 0.076 0.000 2.012 349 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 349 L C 2.028 178.948 176.870 0.084 0.000 1.073 349 L CA 2.054 56.939 54.840 0.076 0.000 0.748 349 L CB -0.827 41.257 42.059 0.041 0.000 0.891 349 L HN 0.251 nan 8.230 nan 0.000 0.431 350 D N -1.081 119.369 120.400 0.082 0.000 2.144 350 D HA -0.226 4.414 4.640 -0.000 0.000 0.199 350 D C 1.996 178.367 176.300 0.118 0.000 0.984 350 D CA 1.391 55.440 54.000 0.081 0.000 0.834 350 D CB -0.357 40.485 40.800 0.070 0.000 0.955 350 D HN 0.398 nan 8.370 nan 0.000 0.465 351 F N 0.894 120.846 119.950 0.004 0.000 2.102 351 F HA -0.148 4.380 4.527 0.001 0.000 0.298 351 F C 1.974 177.785 175.800 0.018 0.000 1.105 351 F CA 0.790 58.795 58.000 0.010 0.000 1.239 351 F CB -0.185 38.817 39.000 0.003 0.000 0.991 351 F HN -0.129 nan 8.300 nan 0.000 0.474 352 L N 0.617 121.900 121.223 0.101 0.000 2.042 352 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 352 L C 2.185 179.022 176.870 -0.055 0.000 1.076 352 L CA 1.853 56.698 54.840 0.008 0.000 0.749 352 L CB -1.132 40.973 42.059 0.076 0.000 0.893 352 L HN 0.138 nan 8.230 nan 0.000 0.432 353 K N -1.272 119.115 120.400 -0.022 0.000 2.361 353 K HA 0.111 4.431 4.320 -0.000 0.000 0.196 353 K C 1.212 177.779 176.600 -0.055 0.000 1.039 353 K CA 0.343 56.615 56.287 -0.026 0.000 1.001 353 K CB -0.126 32.378 32.500 0.008 0.000 0.795 353 K HN 0.357 nan 8.250 nan 0.000 0.495 354 G N 0.813 109.563 108.800 -0.083 0.000 2.588 354 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.278 354 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.278 354 G C 0.445 175.272 174.900 -0.122 0.000 1.307 354 G CA -0.325 44.721 45.100 -0.089 0.000 1.016 354 G HN 0.185 nan 8.290 nan 0.000 0.503 355 E N -1.184 118.971 120.200 -0.075 0.000 2.118 355 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 355 E C 2.248 178.845 176.600 -0.004 0.000 0.992 355 E CA 1.806 58.188 56.400 -0.029 0.000 0.804 355 E CB -0.201 29.510 29.700 0.019 0.000 0.741 355 E HN 0.464 nan 8.360 nan 0.000 0.458 356 T N -0.225 114.262 114.554 -0.112 0.000 2.904 356 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 356 T C 1.773 176.333 174.700 -0.234 0.000 1.059 356 T CA 0.825 62.846 62.100 -0.131 0.000 1.137 356 T CB -0.574 68.062 68.868 -0.386 0.000 0.879 356 T HN 0.404 nan 8.240 nan 0.000 0.467 357 G N 2.908 111.455 108.800 -0.422 0.000 2.556 357 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.220 357 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.220 357 G C 1.455 176.247 174.900 -0.180 0.000 1.156 357 G CA 1.574 46.483 45.100 -0.318 0.000 0.766 357 G HN 0.695 nan 8.290 nan 0.000 0.583 358 K N -0.820 119.448 120.400 -0.220 0.000 2.362 358 K HA 0.032 4.352 4.320 -0.000 0.000 0.200 358 K C 1.860 178.250 176.600 -0.350 0.000 1.046 358 K CA 1.078 57.183 56.287 -0.303 0.000 0.952 358 K CB -0.332 31.925 32.500 -0.405 0.000 0.753 358 K HN 0.415 nan 8.250 nan 0.000 0.466 359 Y N 1.587 121.847 120.300 -0.066 0.000 2.517 359 Y HA 0.210 4.760 4.550 0.001 0.000 0.281 359 Y C 0.565 176.457 175.900 -0.014 0.000 1.125 359 Y CA -0.412 57.668 58.100 -0.034 0.000 1.283 359 Y CB 0.002 38.443 38.460 -0.033 0.000 1.042 359 Y HN -0.114 nan 8.280 nan 0.000 0.547 360 L N 2.012 123.288 121.223 0.088 0.000 2.499 360 L HA 0.034 4.374 4.340 -0.000 0.000 0.273 360 L C 0.452 177.363 176.870 0.069 0.000 1.195 360 L CA 0.204 55.093 54.840 0.081 0.000 0.882 360 L CB 0.187 42.288 42.059 0.071 0.000 1.133 360 L HN 0.081 nan 8.230 nan 0.000 0.483 361 R N 1.722 122.269 120.500 0.078 0.000 2.893 361 R HA 0.285 4.625 4.340 -0.000 0.000 0.245 361 R C 0.739 177.077 176.300 0.063 0.000 1.192 361 R CA -1.009 55.145 56.100 0.089 0.000 1.077 361 R CB 0.530 30.903 30.300 0.122 0.000 1.253 361 R HN 0.403 nan 8.270 nan 0.000 0.505 362 L N 2.256 123.525 121.223 0.076 0.000 2.079 362 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 362 L C -1.028 175.859 176.870 0.028 0.000 1.081 362 L CA 2.008 56.878 54.840 0.050 0.000 0.752 362 L CB -1.029 41.076 42.059 0.076 0.000 0.896 362 L HN 0.478 nan 8.230 nan 0.000 0.433 363 P HA -0.170 nan 4.420 nan 0.000 0.216 363 P C 1.375 178.645 177.300 -0.050 0.000 1.153 363 P CA 1.267 64.147 63.100 -0.367 0.000 0.848 363 P CB 0.057 31.408 31.700 -0.581 0.000 0.787 364 Q N -0.696 119.093 119.800 -0.018 0.000 2.079 364 Q HA -0.083 4.257 4.340 -0.000 0.000 0.200 364 Q C 2.188 178.228 176.000 0.066 0.000 0.974 364 Q CA 1.356 57.183 55.803 0.040 0.000 0.840 364 Q CB -1.246 27.533 28.738 0.068 0.000 0.898 364 Q HN 0.230 nan 8.270 nan 0.000 0.430 365 L N -0.762 120.500 121.223 0.064 0.000 2.056 365 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 365 L C 2.145 179.039 176.870 0.041 0.000 1.078 365 L CA 0.625 55.500 54.840 0.058 0.000 0.749 365 L CB -0.456 41.630 42.059 0.043 0.000 0.901 365 L HN 0.086 nan 8.230 nan 0.000 0.433 366 V N 0.051 119.995 119.914 0.050 0.000 2.358 366 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 366 V C 2.159 178.296 176.094 0.071 0.000 1.047 366 V CA 2.147 64.457 62.300 0.016 0.000 1.035 366 V CB -0.431 31.381 31.823 -0.019 0.000 0.658 366 V HN 0.509 nan 8.190 nan 0.000 0.452 367 D N -0.398 120.064 120.400 0.104 0.000 2.117 367 D HA -0.216 4.424 4.640 -0.000 0.000 0.197 367 D C 2.197 178.542 176.300 0.075 0.000 0.987 367 D CA 1.590 55.643 54.000 0.089 0.000 0.829 367 D CB -0.124 40.719 40.800 0.072 0.000 0.961 367 D HN 0.360 nan 8.370 nan 0.000 0.460 368 M N 0.129 119.770 119.600 0.068 0.000 2.108 368 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 368 M C 2.437 178.793 176.300 0.095 0.000 1.066 368 M CA 1.678 57.016 55.300 0.063 0.000 1.107 368 M CB -0.399 32.236 32.600 0.059 0.000 1.356 368 M HN 0.158 nan 8.290 nan 0.000 0.406 369 S N 0.573 116.336 115.700 0.105 0.000 2.383 369 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 369 S C 2.089 176.875 174.600 0.310 0.000 1.026 369 S CA 0.960 59.280 58.200 0.199 0.000 0.981 369 S CB -0.547 62.719 63.200 0.110 0.000 0.818 369 S HN 0.442 nan 8.310 nan 0.000 0.472 370 A N 1.660 124.590 122.820 0.184 0.000 1.902 370 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 370 A C 2.362 180.018 177.584 0.119 0.000 1.181 370 A CA 1.552 53.675 52.037 0.142 0.000 0.623 370 A CB -0.827 18.231 19.000 0.097 0.000 0.818 370 A HN 0.690 nan 8.150 nan 0.000 0.443 371 Q N -0.658 119.206 119.800 0.107 0.000 2.079 371 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 371 Q C 2.029 178.084 176.000 0.092 0.000 0.974 371 Q CA 1.514 57.368 55.803 0.085 0.000 0.840 371 Q CB -0.327 28.444 28.738 0.056 0.000 0.898 371 Q HN 0.742 nan 8.270 nan 0.000 0.430 372 I N 0.845 121.495 120.570 0.133 0.000 2.179 372 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 372 I C 2.462 178.623 176.117 0.074 0.000 1.088 372 I CA 1.089 62.476 61.300 0.145 0.000 1.357 372 I CB -0.459 37.714 38.000 0.288 0.000 1.051 372 I HN 0.134 nan 8.210 nan 0.000 0.409 373 A N -0.214 122.663 122.820 0.095 0.000 1.948 373 A HA -0.282 4.038 4.320 -0.000 0.000 0.220 373 A C 2.496 180.032 177.584 -0.080 0.000 1.177 373 A CA 2.403 54.368 52.037 -0.120 0.000 0.636 373 A CB -0.881 18.051 19.000 -0.113 0.000 0.815 373 A HN 0.445 nan 8.150 nan 0.000 0.449 374 S N -0.701 114.998 115.700 -0.002 0.000 2.355 374 S HA 0.010 4.480 4.470 -0.000 0.000 0.222 374 S C 2.087 176.633 174.600 -0.090 0.000 1.031 374 S CA 1.672 59.886 58.200 0.023 0.000 0.993 374 S CB -0.747 62.531 63.200 0.130 0.000 0.859 374 S HN 0.679 nan 8.310 nan 0.000 0.453 375 G N 1.384 110.144 108.800 -0.068 0.000 2.422 375 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 375 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 375 G C 1.466 176.225 174.900 -0.235 0.000 1.146 375 G CA 0.982 45.984 45.100 -0.163 0.000 0.769 375 G HN 0.439 nan 8.290 nan 0.000 0.547 376 M N 0.938 120.327 119.600 -0.352 0.000 2.288 376 M HA 0.211 4.691 4.480 -0.000 0.000 0.266 376 M C 2.953 178.920 176.300 -0.556 0.000 1.072 376 M CA 0.810 55.700 55.300 -0.684 0.000 1.132 376 M CB -0.990 30.704 32.600 -1.508 0.000 1.386 376 M HN 0.308 nan 8.290 nan 0.000 0.432 377 A N -0.657 122.000 122.820 -0.271 0.000 1.940 377 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 377 A C 2.138 179.685 177.584 -0.061 0.000 1.176 377 A CA 1.514 53.527 52.037 -0.039 0.000 0.631 377 A CB -1.110 17.905 19.000 0.026 0.000 0.814 377 A HN 0.507 nan 8.150 nan 0.000 0.446 378 Y N 0.573 120.697 120.300 -0.293 0.000 2.145 378 Y HA -0.166 4.384 4.550 -0.000 0.000 0.286 378 Y C 2.325 178.124 175.900 -0.168 0.000 1.145 378 Y CA 1.875 59.799 58.100 -0.294 0.000 1.148 378 Y CB -0.426 37.649 38.460 -0.642 0.000 0.981 378 Y HN 0.054 nan 8.280 nan 0.000 0.507 379 V N 0.965 120.761 119.914 -0.196 0.000 2.324 379 V HA -0.354 3.766 4.120 -0.000 0.000 0.250 379 V C 2.395 178.430 176.094 -0.098 0.000 1.060 379 V CA 2.354 64.550 62.300 -0.174 0.000 1.042 379 V CB -0.790 30.981 31.823 -0.087 0.000 0.650 379 V HN 0.544 nan 8.190 nan 0.000 0.450 380 E N 0.181 120.342 120.200 -0.064 0.000 2.038 380 E HA -0.263 4.086 4.350 -0.000 0.000 0.195 380 E C 2.472 179.066 176.600 -0.009 0.000 1.000 380 E CA 1.562 57.983 56.400 0.036 0.000 0.803 380 E CB -0.123 29.659 29.700 0.137 0.000 0.750 380 E HN 0.518 nan 8.360 nan 0.000 0.448 381 R N -0.484 119.975 120.500 -0.067 0.000 2.096 381 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 381 R C 2.194 178.432 176.300 -0.104 0.000 1.127 381 R CA 1.383 57.440 56.100 -0.072 0.000 0.968 381 R CB -0.153 30.103 30.300 -0.072 0.000 0.861 381 R HN 0.334 nan 8.270 nan 0.000 0.440 382 M N 0.786 120.265 119.600 -0.203 0.000 2.659 382 M HA -0.000 4.480 4.480 -0.000 0.000 0.243 382 M C -0.105 176.256 176.300 0.102 0.000 1.111 382 M CA 0.590 55.836 55.300 -0.089 0.000 1.070 382 M CB -0.609 31.836 32.600 -0.257 0.000 1.525 382 M HN 0.167 nan 8.290 nan 0.000 0.517 383 N N -0.342 118.385 118.700 0.044 0.000 2.780 383 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 383 N C -1.007 174.474 175.510 -0.049 0.000 1.102 383 N CA 0.675 53.725 53.050 0.001 0.000 0.697 383 N CB -1.881 36.575 38.487 -0.051 0.000 1.028 383 N HN 0.357 nan 8.380 nan 0.000 0.554 384 Y N -0.662 119.606 120.300 -0.053 0.000 2.568 384 Y HA 0.685 5.235 4.550 -0.000 0.000 0.327 384 Y C 0.825 176.732 175.900 0.012 0.000 1.163 384 Y CA -0.684 57.395 58.100 -0.034 0.000 1.219 384 Y CB 1.416 39.839 38.460 -0.061 0.000 1.308 384 Y HN -0.148 nan 8.280 nan 0.000 0.503 385 V N 1.137 121.169 119.914 0.197 0.000 2.709 385 V HA 0.149 4.269 4.120 -0.000 0.000 0.308 385 V C 0.346 176.543 176.094 0.172 0.000 1.062 385 V CA -0.758 61.651 62.300 0.181 0.000 0.901 385 V CB 1.594 33.508 31.823 0.151 0.000 1.003 385 V HN 0.897 nan 8.190 nan 0.000 0.425 386 H N 3.747 122.883 119.070 0.110 0.000 2.355 386 H HA 0.133 4.689 4.556 -0.000 0.000 0.303 386 H C 1.506 176.861 175.328 0.044 0.000 1.061 386 H CA 1.899 57.986 56.048 0.064 0.000 1.368 386 H CB 0.477 30.270 29.762 0.053 0.000 1.412 386 H HN 0.742 nan 8.280 nan 0.000 0.523 387 R N -0.986 119.693 120.500 0.299 0.000 3.405 387 R HA -0.164 4.176 4.340 -0.000 0.000 0.458 387 R C -0.459 176.003 176.300 0.270 0.000 0.589 387 R CA 1.349 57.565 56.100 0.195 0.000 1.480 387 R CB -1.386 28.777 30.300 -0.229 0.000 2.107 387 R HN 0.327 nan 8.270 nan 0.000 0.379 388 D N 0.338 120.981 120.400 0.404 0.000 2.997 388 D HA 0.177 4.817 4.640 -0.000 0.000 0.362 388 D C -1.336 175.083 176.300 0.198 0.000 1.298 388 D CA -0.382 53.778 54.000 0.268 0.000 0.756 388 D CB 0.443 41.332 40.800 0.148 0.000 1.216 388 D HN 0.036 nan 8.370 nan 0.000 0.496 389 L N 2.569 123.871 121.223 0.132 0.000 2.313 389 L HA 0.543 4.882 4.340 -0.000 0.000 0.282 389 L C -0.058 176.832 176.870 0.033 0.000 1.092 389 L CA 0.519 55.315 54.840 -0.072 0.000 0.831 389 L CB -0.078 41.989 42.059 0.014 0.000 1.159 389 L HN 0.340 nan 8.230 nan 0.000 0.442 390 R N 3.452 123.903 120.500 -0.081 0.000 2.829 390 R HA 0.537 4.877 4.340 -0.000 0.000 0.283 390 R C -0.058 176.178 176.300 -0.108 0.000 1.013 390 R CA -0.350 55.666 56.100 -0.139 0.000 0.848 390 R CB 0.138 29.969 30.300 -0.781 0.000 1.291 390 R HN 0.351 nan 8.270 nan 0.000 0.496 391 A N 0.809 123.610 122.820 -0.032 0.000 1.978 391 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 391 A C 2.087 179.647 177.584 -0.040 0.000 1.170 391 A CA 2.176 54.214 52.037 0.000 0.000 0.636 391 A CB -0.830 18.213 19.000 0.071 0.000 0.810 391 A HN 0.832 nan 8.150 nan 0.000 0.448 392 A N -0.444 122.311 122.820 -0.108 0.000 2.066 392 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 392 A C 1.459 178.997 177.584 -0.078 0.000 1.157 392 A CA 1.345 53.325 52.037 -0.096 0.000 0.670 392 A CB -0.290 18.619 19.000 -0.151 0.000 0.804 392 A HN 0.490 nan 8.150 nan 0.000 0.453 393 N N -0.206 118.443 118.700 -0.086 0.000 2.235 393 N HA 0.196 4.936 4.740 -0.000 0.000 0.209 393 N C -0.534 174.953 175.510 -0.039 0.000 1.122 393 N CA 0.130 53.153 53.050 -0.045 0.000 0.845 393 N CB 0.570 39.050 38.487 -0.012 0.000 1.004 393 N HN 0.246 nan 8.380 nan 0.000 0.499 394 I N 1.423 121.967 120.570 -0.044 0.000 2.412 394 I HA 0.351 4.521 4.170 -0.000 0.000 0.296 394 I C 0.202 176.290 176.117 -0.049 0.000 0.987 394 I CA -0.604 60.673 61.300 -0.039 0.000 1.180 394 I CB 1.530 39.517 38.000 -0.022 0.000 1.340 394 I HN -0.210 nan 8.210 nan 0.000 0.455 395 L N 5.789 126.972 121.223 -0.066 0.000 2.331 395 L HA 0.651 4.991 4.340 -0.000 0.000 0.275 395 L C -0.512 176.277 176.870 -0.135 0.000 1.022 395 L CA -0.961 53.820 54.840 -0.099 0.000 0.812 395 L CB 2.252 44.247 42.059 -0.107 0.000 1.257 395 L HN 0.201 nan 8.230 nan 0.000 0.435 396 V N 1.211 121.010 119.914 -0.191 0.000 2.555 396 V HA 0.797 4.917 4.120 -0.000 0.000 0.302 396 V C 0.381 176.306 176.094 -0.282 0.000 1.038 396 V CA -0.346 61.785 62.300 -0.282 0.000 0.887 396 V CB 1.532 33.069 31.823 -0.475 0.000 0.991 396 V HN 0.946 nan 8.190 nan 0.000 0.434 397 G N 2.030 110.679 108.800 -0.251 0.000 3.222 397 G HA2 0.603 4.563 3.960 -0.000 0.000 0.263 397 G HA3 0.603 4.563 3.960 -0.000 0.000 0.263 397 G C -0.966 173.830 174.900 -0.174 0.000 1.312 397 G CA -0.494 44.482 45.100 -0.207 0.000 0.934 397 G HN 0.521 nan 8.290 nan 0.000 0.577 398 E N 0.357 120.491 120.200 -0.110 0.000 2.398 398 E HA 0.126 4.476 4.350 -0.000 0.000 0.263 398 E C 0.897 177.458 176.600 -0.065 0.000 1.046 398 E CA 0.434 56.792 56.400 -0.069 0.000 0.908 398 E CB 0.311 29.992 29.700 -0.031 0.000 0.963 398 E HN 0.616 nan 8.360 nan 0.000 0.431 399 N N 3.193 121.865 118.700 -0.046 0.000 2.776 399 N HA -0.251 4.489 4.740 -0.000 0.000 0.250 399 N C -0.607 174.877 175.510 -0.044 0.000 1.112 399 N CA 0.569 53.601 53.050 -0.030 0.000 0.733 399 N CB -0.802 37.672 38.487 -0.021 0.000 1.097 399 N HN 0.626 nan 8.380 nan 0.000 0.558 400 L N -1.826 119.344 121.223 -0.088 0.000 3.717 400 L HA -0.243 4.097 4.340 -0.000 0.000 0.414 400 L C -0.056 176.750 176.870 -0.107 0.000 1.228 400 L CA 0.340 55.104 54.840 -0.127 0.000 0.918 400 L CB -1.793 40.246 42.059 -0.034 0.000 1.865 400 L HN 0.077 nan 8.230 nan 0.000 0.922 401 V N -0.098 119.750 119.914 -0.109 0.000 2.572 401 V HA 0.042 4.162 4.120 -0.000 0.000 0.291 401 V C 0.811 176.839 176.094 -0.109 0.000 1.039 401 V CA 0.155 62.403 62.300 -0.086 0.000 1.055 401 V CB 1.275 33.053 31.823 -0.075 0.000 0.969 401 V HN 0.427 nan 8.190 nan 0.000 0.482 402 C N 6.204 125.463 119.300 -0.069 0.000 2.379 402 C HA 0.612 5.072 4.460 -0.000 0.000 0.323 402 C C 0.098 175.067 174.990 -0.035 0.000 1.262 402 C CA -1.232 57.749 59.018 -0.061 0.000 1.581 402 C CB 0.721 28.445 27.740 -0.028 0.000 2.221 402 C HN 0.856 nan 8.230 nan 0.000 0.497 403 K N 1.990 122.363 120.400 -0.045 0.000 2.371 403 K HA 0.624 4.943 4.320 -0.000 0.000 0.251 403 K C -1.100 175.484 176.600 -0.026 0.000 0.934 403 K CA -0.624 55.645 56.287 -0.029 0.000 0.798 403 K CB 2.216 34.688 32.500 -0.047 0.000 1.204 403 K HN 0.400 nan 8.250 nan 0.000 0.427 404 V N 2.129 122.035 119.914 -0.012 0.000 2.614 404 V HA 0.388 4.508 4.120 -0.000 0.000 0.291 404 V C 0.224 176.330 176.094 0.021 0.000 1.049 404 V CA 0.037 62.330 62.300 -0.011 0.000 1.038 404 V CB 0.890 32.701 31.823 -0.020 0.000 0.980 404 V HN 0.972 nan 8.190 nan 0.000 0.481 405 A N 3.341 126.194 122.820 0.054 0.000 2.504 405 A HA 0.797 5.117 4.320 -0.000 0.000 0.285 405 A C -0.498 177.159 177.584 0.122 0.000 1.261 405 A CA -0.556 51.507 52.037 0.044 0.000 0.741 405 A CB 0.977 19.968 19.000 -0.015 0.000 1.327 405 A HN 0.813 nan 8.150 nan 0.000 0.441 428 I N 0.887 121.614 120.570 0.262 0.000 2.208 428 I HA -0.216 3.953 4.170 -0.000 0.000 0.245 428 I C 2.030 178.234 176.117 0.144 0.000 1.097 428 I CA 1.287 62.672 61.300 0.142 0.000 1.363 428 I CB -0.660 37.368 38.000 0.046 0.000 1.051 428 I HN 0.234 nan 8.210 nan 0.000 0.413 429 K N -0.586 119.922 120.400 0.180 0.000 2.211 429 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 429 K C 1.871 178.514 176.600 0.073 0.000 1.047 429 K CA 1.237 57.549 56.287 0.041 0.000 0.935 429 K CB -0.093 32.308 32.500 -0.165 0.000 0.728 429 K HN 0.429 nan 8.250 nan 0.000 0.452 430 W N 1.014 122.464 121.300 0.250 0.000 3.278 430 W HA 0.104 4.763 4.660 -0.001 0.000 0.308 430 W C -0.016 176.707 176.519 0.341 0.000 1.253 430 W CA 0.013 57.543 57.345 0.307 0.000 1.759 430 W CB 0.340 29.940 29.460 0.233 0.000 1.093 430 W HN -0.160 nan 8.180 nan 0.000 0.648 431 T N 1.252 116.022 114.554 0.361 0.000 2.767 431 T HA 0.513 4.862 4.350 -0.000 0.000 0.284 431 T C 0.386 174.896 174.700 -0.317 0.000 0.973 431 T CA -0.402 61.775 62.100 0.128 0.000 0.996 431 T CB 1.988 70.920 68.868 0.106 0.000 0.927 431 T HN -0.035 nan 8.240 nan 0.000 0.456 432 A N 5.328 127.799 122.820 -0.582 0.000 2.507 432 A HA 0.311 4.631 4.320 -0.000 0.000 0.235 432 A C -1.085 175.955 177.584 -0.907 0.000 1.070 432 A CA -0.904 50.352 52.037 -1.302 0.000 0.768 432 A CB -0.182 18.406 19.000 -0.687 0.000 1.011 432 A HN 0.532 nan 8.150 nan 0.000 0.502 433 P HA -0.198 nan 4.420 nan 0.000 0.215 433 P C 1.385 178.374 177.300 -0.519 0.000 1.157 433 P CA 1.575 64.312 63.100 -0.604 0.000 0.868 433 P CB -0.049 31.362 31.700 -0.482 0.000 0.788 434 E N 0.550 120.506 120.200 -0.407 0.000 2.209 434 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 434 E C 1.699 178.092 176.600 -0.345 0.000 0.993 434 E CA 1.911 58.158 56.400 -0.255 0.000 0.819 434 E CB -1.023 28.632 29.700 -0.075 0.000 0.745 434 E HN 0.200 nan 8.360 nan 0.000 0.477 435 A N 1.572 124.082 122.820 -0.515 0.000 1.887 435 A HA 0.353 4.673 4.320 -0.000 0.000 0.212 435 A C 2.501 179.667 177.584 -0.697 0.000 1.198 435 A CA 1.443 52.980 52.037 -0.834 0.000 0.628 435 A CB -0.576 17.718 19.000 -1.178 0.000 0.847 435 A HN 0.382 nan 8.150 nan 0.000 0.449 436 A N -0.017 122.506 122.820 -0.495 0.000 1.877 436 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 436 A C 2.178 179.577 177.584 -0.307 0.000 1.186 436 A CA 1.552 53.410 52.037 -0.298 0.000 0.620 436 A CB -0.602 18.237 19.000 -0.268 0.000 0.822 436 A HN 0.447 nan 8.150 nan 0.000 0.443 437 L N -2.625 118.292 121.223 -0.510 0.000 2.023 437 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 437 L C 1.764 178.334 176.870 -0.501 0.000 1.073 437 L CA 1.134 55.558 54.840 -0.692 0.000 0.745 437 L CB -0.328 40.939 42.059 -1.320 0.000 0.900 437 L HN 0.531 nan 8.230 nan 0.000 0.435 438 Y N -1.000 119.231 120.300 -0.115 0.000 2.557 438 Y HA 0.404 4.954 4.550 0.000 0.000 0.247 438 Y C 1.545 177.415 175.900 -0.050 0.000 1.164 438 Y CA -0.399 57.657 58.100 -0.074 0.000 1.218 438 Y CB -0.088 38.326 38.460 -0.077 0.000 1.210 438 Y HN 0.187 nan 8.280 nan 0.000 0.529 439 G N 1.409 110.216 108.800 0.011 0.000 2.168 439 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.257 439 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.257 439 G C 0.424 175.398 174.900 0.123 0.000 0.997 439 G CA -0.117 45.061 45.100 0.130 0.000 0.708 439 G HN 0.408 nan 8.290 nan 0.000 0.520 440 R N -0.122 120.335 120.500 -0.072 0.000 3.266 440 R HA 0.370 4.710 4.340 -0.000 0.000 0.224 440 R C -0.453 175.783 176.300 -0.108 0.000 1.525 440 R CA -0.271 55.818 56.100 -0.018 0.000 1.364 440 R CB -0.182 30.116 30.300 -0.003 0.000 1.276 440 R HN 0.236 nan 8.270 nan 0.000 0.660 441 F N 1.117 121.091 119.950 0.040 0.000 2.421 441 F HA 0.162 4.689 4.527 -0.001 0.000 0.358 441 F C 1.310 177.147 175.800 0.061 0.000 1.115 441 F CA -0.205 57.828 58.000 0.055 0.000 1.160 441 F CB 1.062 40.096 39.000 0.057 0.000 1.123 441 F HN 0.258 nan 8.300 nan 0.000 0.508 442 T N -0.180 114.500 114.554 0.210 0.000 2.858 442 T HA 0.373 4.723 4.350 -0.000 0.000 0.285 442 T C 0.777 175.603 174.700 0.210 0.000 1.052 442 T CA -0.687 61.515 62.100 0.169 0.000 1.009 442 T CB 1.228 70.162 68.868 0.109 0.000 1.241 442 T HN 0.386 nan 8.240 nan 0.000 0.542 443 I N 0.764 121.449 120.570 0.192 0.000 2.361 443 I HA -0.038 4.132 4.170 -0.000 0.000 0.251 443 I C 1.977 178.244 176.117 0.250 0.000 1.133 443 I CA 1.484 62.942 61.300 0.263 0.000 1.413 443 I CB -0.357 37.787 38.000 0.239 0.000 1.073 443 I HN 0.487 nan 8.210 nan 0.000 0.424 444 K N 0.347 120.838 120.400 0.152 0.000 2.211 444 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 444 K C 2.246 178.953 176.600 0.178 0.000 1.050 444 K CA 1.392 57.743 56.287 0.108 0.000 0.945 444 K CB -0.702 31.840 32.500 0.069 0.000 0.732 444 K HN 0.570 nan 8.250 nan 0.000 0.451 445 S N 0.709 116.526 115.700 0.196 0.000 2.446 445 S HA -0.056 4.414 4.470 -0.000 0.000 0.225 445 S C 1.411 176.227 174.600 0.360 0.000 1.016 445 S CA 0.586 58.917 58.200 0.217 0.000 0.943 445 S CB 0.003 63.238 63.200 0.059 0.000 0.786 445 S HN 0.080 nan 8.310 nan 0.000 0.508 446 D N 1.931 122.565 120.400 0.391 0.000 2.144 446 D HA -0.032 4.608 4.640 -0.000 0.000 0.199 446 D C 2.045 178.689 176.300 0.573 0.000 0.984 446 D CA 0.849 55.156 54.000 0.512 0.000 0.834 446 D CB -0.464 40.669 40.800 0.556 0.000 0.955 446 D HN 0.309 nan 8.370 nan 0.000 0.465 447 V N 0.836 120.925 119.914 0.291 0.000 2.343 447 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 447 V C 2.181 178.422 176.094 0.245 0.000 1.051 447 V CA 1.287 63.564 62.300 -0.039 0.000 1.036 447 V CB -0.460 31.176 31.823 -0.312 0.000 0.654 447 V HN 0.395 nan 8.190 nan 0.000 0.451 448 W N 1.217 122.629 121.300 0.187 0.000 2.317 448 W HA -0.245 4.415 4.660 -0.001 0.000 0.318 448 W C 2.572 179.335 176.519 0.407 0.000 1.227 448 W CA 2.362 59.897 57.345 0.316 0.000 1.269 448 W CB -0.652 28.962 29.460 0.255 0.000 1.155 448 W HN 0.335 nan 8.180 nan 0.000 0.484 449 S N 0.545 116.684 115.700 0.731 0.000 2.400 449 S HA -0.241 4.228 4.470 -0.000 0.000 0.232 449 S C 1.533 176.441 174.600 0.513 0.000 1.025 449 S CA 1.648 60.238 58.200 0.650 0.000 0.993 449 S CB -0.981 62.559 63.200 0.567 0.000 0.808 449 S HN 0.340 nan 8.310 nan 0.000 0.478 450 F N 2.492 122.645 119.950 0.338 0.000 2.146 450 F HA 0.049 4.577 4.527 0.001 0.000 0.298 450 F C 2.296 178.167 175.800 0.118 0.000 1.096 450 F CA 1.114 59.265 58.000 0.251 0.000 1.275 450 F CB -0.942 38.244 39.000 0.310 0.000 1.008 450 F HN 0.216 nan 8.300 nan 0.000 0.480 451 G N 1.226 110.073 108.800 0.079 0.000 2.440 451 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 451 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 451 G C 1.644 176.578 174.900 0.058 0.000 1.154 451 G CA 1.213 46.155 45.100 -0.264 0.000 0.767 451 G HN 0.361 nan 8.290 nan 0.000 0.552 452 I N 0.555 121.336 120.570 0.352 0.000 2.252 452 I HA -0.051 4.119 4.170 -0.000 0.000 0.245 452 I C 2.593 178.788 176.117 0.130 0.000 1.102 452 I CA 0.606 62.045 61.300 0.230 0.000 1.385 452 I CB -1.135 36.922 38.000 0.094 0.000 1.064 452 I HN 0.144 nan 8.210 nan 0.000 0.414 453 L N 1.366 122.683 121.223 0.156 0.000 2.079 453 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 453 L C 2.311 179.107 176.870 -0.123 0.000 1.081 453 L CA 1.725 56.602 54.840 0.062 0.000 0.752 453 L CB -1.039 41.012 42.059 -0.013 0.000 0.896 453 L HN 0.150 nan 8.230 nan 0.000 0.433 454 L N -0.657 120.396 121.223 -0.283 0.000 2.131 454 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 454 L C 2.517 179.325 176.870 -0.103 0.000 1.092 454 L CA 1.672 56.359 54.840 -0.256 0.000 0.759 454 L CB -1.180 40.682 42.059 -0.328 0.000 0.903 454 L HN 0.510 nan 8.230 nan 0.000 0.435 455 T N -3.156 111.381 114.554 -0.029 0.000 2.777 455 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 455 T C 1.585 176.286 174.700 0.002 0.000 1.040 455 T CA 1.152 63.254 62.100 0.002 0.000 1.141 455 T CB -0.286 68.585 68.868 0.005 0.000 0.868 455 T HN 0.386 nan 8.240 nan 0.000 0.444 456 E N 1.236 121.458 120.200 0.037 0.000 2.058 456 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 456 E C 2.288 178.915 176.600 0.045 0.000 0.997 456 E CA 1.329 57.776 56.400 0.078 0.000 0.801 456 E CB -0.440 29.363 29.700 0.171 0.000 0.746 456 E HN 0.469 nan 8.360 nan 0.000 0.450 457 L N 0.769 122.001 121.223 0.014 0.000 2.017 457 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 457 L C 2.863 179.738 176.870 0.009 0.000 1.073 457 L CA 1.742 56.587 54.840 0.009 0.000 0.745 457 L CB -0.772 41.272 42.059 -0.026 0.000 0.894 457 L HN 0.308 nan 8.230 nan 0.000 0.432 458 T N -4.901 109.649 114.554 -0.006 0.000 3.072 458 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 458 T C 1.344 176.048 174.700 0.007 0.000 1.127 458 T CA 1.063 63.164 62.100 0.001 0.000 1.107 458 T CB -0.540 68.323 68.868 -0.008 0.000 0.910 458 T HN 0.430 nan 8.240 nan 0.000 0.513 459 T N -0.973 113.585 114.554 0.006 0.000 3.176 459 T HA 0.314 4.663 4.350 -0.000 0.000 0.263 459 T C 0.200 174.903 174.700 0.005 0.000 1.021 459 T CA -0.779 61.322 62.100 0.003 0.000 0.905 459 T CB -0.219 68.648 68.868 -0.001 0.000 1.057 459 T HN 0.126 nan 8.240 nan 0.000 0.558 460 K N 1.199 121.604 120.400 0.009 0.000 3.071 460 K HA -0.193 4.127 4.320 -0.000 0.000 0.262 460 K C 1.128 177.739 176.600 0.019 0.000 0.977 460 K CA 0.886 57.175 56.287 0.004 0.000 0.721 460 K CB -2.536 29.950 32.500 -0.025 0.000 1.293 460 K HN 1.296 nan 8.250 nan 0.000 0.475 461 G N -0.481 108.345 108.800 0.043 0.000 2.130 461 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 461 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 461 G C -0.103 174.846 174.900 0.081 0.000 0.999 461 G CA -0.033 45.111 45.100 0.072 0.000 0.686 461 G HN 0.235 nan 8.290 nan 0.000 0.515 462 R N -0.009 120.525 120.500 0.056 0.000 2.594 462 R HA 0.416 4.756 4.340 -0.000 0.000 0.272 462 R C 0.912 177.255 176.300 0.072 0.000 1.074 462 R CA -0.604 55.526 56.100 0.050 0.000 1.105 462 R CB 0.613 30.924 30.300 0.017 0.000 1.008 462 R HN 0.188 nan 8.270 nan 0.000 0.472 463 V N 6.136 126.101 119.914 0.084 0.000 2.599 463 V HA 0.015 4.135 4.120 -0.000 0.000 0.300 463 V C -1.483 174.579 176.094 -0.053 0.000 1.034 463 V CA -0.772 61.580 62.300 0.086 0.000 1.115 463 V CB 0.354 32.245 31.823 0.115 0.000 0.934 463 V HN 0.652 nan 8.190 nan 0.000 0.485 464 P HA 0.036 nan 4.420 nan 0.000 0.269 464 P C -0.652 176.532 177.300 -0.193 0.000 1.217 464 P CA -0.037 62.837 63.100 -0.378 0.000 0.783 464 P CB 0.033 31.319 31.700 -0.690 0.000 0.898 465 Y N -2.756 117.463 120.300 -0.135 0.000 3.001 465 Y HA -0.158 4.392 4.550 -0.001 0.000 0.187 465 Y C -1.780 174.084 175.900 -0.061 0.000 1.462 465 Y CA -0.372 57.683 58.100 -0.074 0.000 0.936 465 Y CB -2.918 35.483 38.460 -0.099 0.000 1.337 465 Y HN 0.379 nan 8.280 nan 0.000 0.428 466 P HA 0.184 nan 4.420 nan 0.000 0.262 466 P C 1.143 178.462 177.300 0.032 0.000 1.182 466 P CA 1.976 65.094 63.100 0.029 0.000 0.761 466 P CB 0.766 32.472 31.700 0.011 0.000 0.795 467 G N 2.250 111.063 108.800 0.023 0.000 2.189 467 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.267 467 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.267 467 G C 0.080 174.977 174.900 -0.005 0.000 0.975 467 G CA -0.113 44.992 45.100 0.008 0.000 0.644 467 G HN 0.477 nan 8.290 nan 0.000 0.537 468 M N 1.175 120.778 119.600 0.004 0.000 2.268 468 M HA 0.521 5.001 4.480 -0.000 0.000 0.344 468 M C 0.964 177.242 176.300 -0.036 0.000 1.106 468 M CA -0.843 54.437 55.300 -0.034 0.000 1.010 468 M CB 1.979 34.546 32.600 -0.055 0.000 1.649 468 M HN 0.309 nan 8.290 nan 0.000 0.443 469 V N 0.895 120.779 119.914 -0.051 0.000 3.133 469 V HA 0.243 4.363 4.120 -0.000 0.000 0.305 469 V C 1.053 177.100 176.094 -0.078 0.000 1.084 469 V CA -0.526 61.748 62.300 -0.044 0.000 1.089 469 V CB 0.346 32.148 31.823 -0.035 0.000 1.073 469 V HN 0.834 nan 8.190 nan 0.000 0.477 470 N N 0.871 119.536 118.700 -0.058 0.000 2.094 470 N HA -0.184 4.556 4.740 -0.000 0.000 0.191 470 N C 1.724 177.167 175.510 -0.112 0.000 1.023 470 N CA 2.071 55.074 53.050 -0.079 0.000 0.857 470 N CB -0.779 37.689 38.487 -0.031 0.000 1.013 470 N HN 0.790 nan 8.380 nan 0.000 0.426 471 R N 1.335 121.782 120.500 -0.088 0.000 2.073 471 R HA -0.018 4.322 4.340 -0.000 0.000 0.234 471 R C 1.938 178.167 176.300 -0.119 0.000 1.134 471 R CA 1.340 57.384 56.100 -0.093 0.000 0.952 471 R CB -0.224 30.036 30.300 -0.067 0.000 0.850 471 R HN 0.336 nan 8.270 nan 0.000 0.433 472 E N -0.841 119.284 120.200 -0.125 0.000 2.085 472 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 472 E C 1.869 178.337 176.600 -0.220 0.000 0.994 472 E CA 1.718 58.025 56.400 -0.154 0.000 0.801 472 E CB -0.006 29.605 29.700 -0.149 0.000 0.743 472 E HN 0.145 nan 8.360 nan 0.000 0.453 473 V N 1.324 121.068 119.914 -0.282 0.000 2.295 473 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 473 V C 2.354 178.239 176.094 -0.348 0.000 1.049 473 V CA 1.396 63.412 62.300 -0.473 0.000 1.024 473 V CB -0.441 30.980 31.823 -0.670 0.000 0.648 473 V HN 0.308 nan 8.190 nan 0.000 0.447 474 L N -0.138 120.936 121.223 -0.249 0.000 1.989 474 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 474 L C 2.486 179.266 176.870 -0.149 0.000 1.071 474 L CA 2.088 56.813 54.840 -0.192 0.000 0.749 474 L CB -0.642 41.322 42.059 -0.158 0.000 0.890 474 L HN 0.380 nan 8.230 nan 0.000 0.431 475 D N -0.909 119.412 120.400 -0.133 0.000 2.104 475 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 475 D C 2.342 178.592 176.300 -0.083 0.000 0.994 475 D CA 0.999 54.941 54.000 -0.097 0.000 0.830 475 D CB -0.130 40.615 40.800 -0.091 0.000 0.959 475 D HN 0.262 nan 8.370 nan 0.000 0.452 476 Q N 0.252 119.984 119.800 -0.114 0.000 2.046 476 Q HA -0.049 4.290 4.340 -0.000 0.000 0.200 476 Q C 2.541 178.572 176.000 0.052 0.000 0.975 476 Q CA 0.449 56.207 55.803 -0.074 0.000 0.836 476 Q CB -0.566 28.030 28.738 -0.236 0.000 0.896 476 Q HN 0.201 nan 8.270 nan 0.000 0.428 477 V N 1.920 121.850 119.914 0.026 0.000 2.282 477 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 477 V C 2.283 178.417 176.094 0.068 0.000 1.057 477 V CA 1.799 64.156 62.300 0.094 0.000 1.032 477 V CB -0.463 31.381 31.823 0.035 0.000 0.645 477 V HN 0.317 nan 8.190 nan 0.000 0.447 478 E N 0.194 120.392 120.200 -0.003 0.000 2.160 478 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 478 E C 2.222 178.838 176.600 0.026 0.000 0.991 478 E CA 1.043 57.440 56.400 -0.005 0.000 0.810 478 E CB -0.262 29.415 29.700 -0.039 0.000 0.742 478 E HN 0.589 nan 8.360 nan 0.000 0.466 479 R N -0.727 119.795 120.500 0.036 0.000 2.320 479 R HA 0.106 4.446 4.340 -0.000 0.000 0.211 479 R C 1.163 177.512 176.300 0.082 0.000 0.931 479 R CA 0.537 56.666 56.100 0.049 0.000 1.071 479 R CB 0.360 30.682 30.300 0.037 0.000 1.025 479 R HN 0.226 nan 8.270 nan 0.000 0.495 480 G N 0.202 109.066 108.800 0.106 0.000 2.179 480 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.220 480 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.220 480 G C -0.153 174.827 174.900 0.134 0.000 0.990 480 G CA -0.305 44.863 45.100 0.113 0.000 0.646 480 G HN 0.416 nan 8.290 nan 0.000 0.517 481 Y N 3.156 123.484 120.300 0.046 0.000 2.620 481 Y HA 0.558 5.108 4.550 -0.000 0.000 0.330 481 Y C 0.568 176.505 175.900 0.062 0.000 1.186 481 Y CA -0.028 58.102 58.100 0.050 0.000 1.467 481 Y CB 0.485 38.963 38.460 0.031 0.000 1.262 481 Y HN 0.196 nan 8.280 nan 0.000 0.550 482 R N 6.238 126.342 120.500 -0.660 0.000 2.750 482 R HA 0.342 4.682 4.340 -0.000 0.000 0.281 482 R C -0.712 175.081 176.300 -0.845 0.000 0.972 482 R CA -1.230 54.537 56.100 -0.555 0.000 0.912 482 R CB 1.710 31.938 30.300 -0.120 0.000 1.187 482 R HN 0.869 nan 8.270 nan 0.000 0.464 483 M N 4.201 123.443 119.600 -0.596 0.000 2.248 483 M HA 0.038 4.518 4.480 -0.000 0.000 0.343 483 M C -1.622 174.665 176.300 -0.021 0.000 1.243 483 M CA -0.467 54.644 55.300 -0.316 0.000 1.025 483 M CB 0.180 32.567 32.600 -0.354 0.000 1.759 483 M HN 0.177 nan 8.290 nan 0.000 0.452 484 P HA 0.039 nan 4.420 nan 0.000 0.275 484 P C -0.627 176.414 177.300 -0.432 0.000 1.266 484 P CA -0.657 62.321 63.100 -0.203 0.000 0.793 484 P CB 0.498 32.120 31.700 -0.130 0.000 1.074 485 C N 2.432 121.211 119.300 -0.869 0.000 2.601 485 C HA 0.130 4.590 4.460 -0.000 0.000 0.405 485 C C -1.852 172.996 174.990 -0.235 0.000 1.441 485 C CA -0.890 57.733 59.018 -0.659 0.000 1.555 485 C CB -1.895 25.558 27.740 -0.477 0.000 2.450 485 C HN 0.395 nan 8.230 nan 0.000 0.614 486 P HA 0.189 nan 4.420 nan 0.000 0.268 486 P C -2.461 174.816 177.300 -0.039 0.000 1.208 486 P CA -0.626 62.440 63.100 -0.057 0.000 0.777 486 P CB -0.153 31.533 31.700 -0.023 0.000 0.875 487 P HA -0.044 nan 4.420 nan 0.000 0.262 487 P C 0.152 177.458 177.300 0.010 0.000 1.182 487 P CA 0.662 63.755 63.100 -0.011 0.000 0.761 487 P CB -0.016 31.679 31.700 -0.008 0.000 0.795 488 E N -1.729 118.483 120.200 0.021 0.000 3.799 488 E HA -0.272 4.078 4.350 -0.000 0.000 0.320 488 E C 0.089 176.738 176.600 0.082 0.000 0.760 488 E CA 0.424 56.856 56.400 0.052 0.000 1.153 488 E CB -1.895 27.840 29.700 0.059 0.000 1.589 488 E HN 0.512 nan 8.360 nan 0.000 0.448 489 C N 2.251 121.585 119.300 0.056 0.000 2.576 489 C HA 0.316 4.775 4.460 -0.000 0.000 0.401 489 C C -1.975 173.072 174.990 0.094 0.000 1.314 489 C CA -1.598 57.463 59.018 0.072 0.000 1.855 489 C CB -0.215 27.546 27.740 0.034 0.000 2.537 489 C HN 0.055 nan 8.230 nan 0.000 0.578 490 P HA 0.106 nan 4.420 nan 0.000 0.271 490 P C 0.750 178.139 177.300 0.148 0.000 1.216 490 P CA 0.221 63.419 63.100 0.163 0.000 0.776 490 P CB 0.468 32.313 31.700 0.242 0.000 0.881 491 E N 1.851 122.123 120.200 0.120 0.000 2.130 491 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 491 E C 1.470 178.158 176.600 0.147 0.000 0.998 491 E CA 2.181 58.657 56.400 0.126 0.000 0.806 491 E CB -1.275 28.479 29.700 0.089 0.000 0.738 491 E HN 0.527 nan 8.360 nan 0.000 0.459 492 S N 1.334 117.132 115.700 0.164 0.000 2.383 492 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 492 S C 2.185 176.963 174.600 0.295 0.000 1.030 492 S CA 1.029 59.364 58.200 0.225 0.000 1.002 492 S CB -0.662 62.675 63.200 0.228 0.000 0.829 492 S HN 0.298 nan 8.310 nan 0.000 0.467 493 L N 0.471 121.855 121.223 0.268 0.000 2.109 493 L HA -0.071 4.268 4.340 -0.000 0.000 0.207 493 L C 2.947 179.817 176.870 0.000 0.000 1.086 493 L CA 1.788 56.700 54.840 0.120 0.000 0.760 493 L CB -0.560 41.505 42.059 0.010 0.000 0.910 493 L HN 0.580 nan 8.230 nan 0.000 0.437 494 H N -0.222 118.815 119.070 -0.056 0.000 2.357 494 H HA -0.186 4.370 4.556 0.000 0.000 0.301 494 H C 1.575 176.790 175.328 -0.189 0.000 1.082 494 H CA 1.666 57.636 56.048 -0.130 0.000 1.342 494 H CB 0.317 30.040 29.762 -0.065 0.000 1.389 494 H HN 0.329 nan 8.280 nan 0.000 0.511 495 D N 0.893 121.181 120.400 -0.186 0.000 2.133 495 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 495 D C 2.386 178.473 176.300 -0.356 0.000 0.997 495 D CA 0.759 54.610 54.000 -0.248 0.000 0.840 495 D CB -0.413 40.334 40.800 -0.088 0.000 0.947 495 D HN 0.309 nan 8.370 nan 0.000 0.452 496 L N 0.168 121.190 121.223 -0.334 0.000 2.017 496 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 496 L C 2.371 178.903 176.870 -0.563 0.000 1.073 496 L CA 1.383 55.959 54.840 -0.440 0.000 0.745 496 L CB -0.315 41.468 42.059 -0.460 0.000 0.894 496 L HN -0.003 nan 8.230 nan 0.000 0.432 497 M N -1.869 117.308 119.600 -0.706 0.000 2.073 497 M HA -0.335 4.145 4.480 -0.000 0.000 0.258 497 M C 2.424 177.811 176.300 -1.522 0.000 1.070 497 M CA 2.169 56.706 55.300 -1.270 0.000 1.103 497 M CB -0.926 30.852 32.600 -1.369 0.000 1.321 497 M HN 0.393 nan 8.290 nan 0.000 0.405 498 C N 0.204 118.897 119.300 -1.013 0.000 2.413 498 C HA -0.172 4.288 4.460 -0.000 0.000 0.276 498 C C 2.698 177.446 174.990 -0.403 0.000 1.248 498 C CA 0.985 59.660 59.018 -0.571 0.000 1.742 498 C CB -1.191 26.293 27.740 -0.427 0.000 2.017 498 C HN 0.572 nan 8.230 nan 0.000 0.481 499 Q N -0.828 118.724 119.800 -0.413 0.000 2.124 499 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 499 Q C 2.298 178.115 176.000 -0.304 0.000 0.977 499 Q CA 1.808 57.425 55.803 -0.309 0.000 0.850 499 Q CB -0.325 28.224 28.738 -0.316 0.000 0.901 499 Q HN 0.714 nan 8.270 nan 0.000 0.429 500 C N -0.618 118.407 119.300 -0.457 0.000 2.432 500 C HA -0.108 4.352 4.460 -0.000 0.000 0.280 500 C C 1.321 176.147 174.990 -0.272 0.000 1.353 500 C CA 0.102 58.883 59.018 -0.394 0.000 1.766 500 C CB -0.763 26.652 27.740 -0.542 0.000 1.924 500 C HN 0.631 nan 8.230 nan 0.000 0.509 501 W N 1.362 122.389 121.300 -0.455 0.000 3.325 501 W HA 0.293 4.952 4.660 -0.000 0.000 0.370 501 W C 0.676 177.094 176.519 -0.169 0.000 1.169 501 W CA -0.816 56.080 57.345 -0.748 0.000 1.874 501 W CB -0.953 27.927 29.460 -0.968 0.000 1.076 501 W HN 0.293 nan 8.180 nan 0.000 0.684 502 R N 1.442 122.012 120.500 0.118 0.000 2.585 502 R HA -0.052 4.288 4.340 -0.000 0.000 0.275 502 R C 1.642 178.102 176.300 0.266 0.000 1.018 502 R CA 0.145 56.326 56.100 0.136 0.000 1.072 502 R CB 0.905 31.229 30.300 0.040 0.000 0.953 502 R HN 0.100 nan 8.270 nan 0.000 0.419 503 K N 2.034 122.563 120.400 0.215 0.000 2.044 503 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 503 K C 0.086 176.766 176.600 0.134 0.000 1.049 503 K CA 1.481 57.883 56.287 0.190 0.000 0.927 503 K CB 0.233 32.803 32.500 0.117 0.000 0.713 503 K HN 0.406 nan 8.250 nan 0.000 0.443 504 E N 0.754 121.011 120.200 0.095 0.000 2.180 504 E HA 0.053 4.403 4.350 -0.000 0.000 0.283 504 E C -1.988 174.652 176.600 0.066 0.000 1.061 504 E CA -2.170 54.267 56.400 0.061 0.000 0.861 504 E CB 1.443 31.163 29.700 0.033 0.000 1.056 504 E HN 0.153 nan 8.360 nan 0.000 0.407 505 P HA -0.225 nan 4.420 nan 0.000 0.216 505 P C 1.195 178.514 177.300 0.033 0.000 1.150 505 P CA 1.308 64.447 63.100 0.066 0.000 0.843 505 P CB 0.294 32.023 31.700 0.048 0.000 0.787 506 E N 0.541 120.750 120.200 0.015 0.000 2.347 506 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 506 E C 1.330 177.912 176.600 -0.029 0.000 1.008 506 E CA 1.133 57.529 56.400 -0.006 0.000 0.852 506 E CB -0.775 28.922 29.700 -0.006 0.000 0.783 506 E HN 0.369 nan 8.360 nan 0.000 0.505 507 E N 0.606 120.791 120.200 -0.025 0.000 2.435 507 E HA 0.032 4.382 4.350 -0.000 0.000 0.195 507 E C 0.239 176.786 176.600 -0.090 0.000 1.029 507 E CA -0.125 56.243 56.400 -0.053 0.000 0.865 507 E CB 0.166 29.846 29.700 -0.033 0.000 0.833 507 E HN 0.084 nan 8.360 nan 0.000 0.510 508 R N 1.882 122.341 120.500 -0.069 0.000 2.543 508 R HA 0.099 4.439 4.340 -0.000 0.000 0.277 508 R C -2.215 173.974 176.300 -0.185 0.000 1.074 508 R CA -1.462 54.572 56.100 -0.110 0.000 1.076 508 R CB 0.187 30.463 30.300 -0.039 0.000 0.993 508 R HN -0.029 nan 8.270 nan 0.000 0.459 509 P HA -0.010 nan 4.420 nan 0.000 0.271 509 P C -0.543 176.601 177.300 -0.259 0.000 1.233 509 P CA -0.269 62.633 63.100 -0.331 0.000 0.789 509 P CB 0.410 31.879 31.700 -0.385 0.000 0.951 510 T N -2.296 112.156 114.554 -0.170 0.000 2.882 510 T HA 0.244 4.594 4.350 -0.000 0.000 0.287 510 T C 1.050 175.669 174.700 -0.136 0.000 1.014 510 T CA -0.252 61.780 62.100 -0.113 0.000 1.049 510 T CB -0.015 68.858 68.868 0.008 0.000 1.001 510 T HN 0.091 nan 8.240 nan 0.000 0.525 511 F N 0.219 120.138 119.950 -0.052 0.000 2.171 511 F HA 0.047 4.573 4.527 -0.000 0.000 0.300 511 F C 2.626 178.382 175.800 -0.072 0.000 1.090 511 F CA 1.502 59.423 58.000 -0.132 0.000 1.293 511 F CB -0.534 38.374 39.000 -0.152 0.000 1.013 511 F HN 0.868 nan 8.300 nan 0.000 0.486 512 E N -0.385 119.912 120.200 0.162 0.000 2.049 512 E HA -0.345 4.005 4.350 -0.000 0.000 0.198 512 E C 2.270 178.932 176.600 0.103 0.000 1.007 512 E CA 1.804 58.271 56.400 0.112 0.000 0.809 512 E CB -0.588 29.174 29.700 0.103 0.000 0.749 512 E HN 0.517 nan 8.360 nan 0.000 0.450 513 Y N 1.023 121.318 120.300 -0.009 0.000 2.128 513 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 513 Y C 2.062 177.959 175.900 -0.005 0.000 1.154 513 Y CA 1.908 59.998 58.100 -0.017 0.000 1.149 513 Y CB -0.229 38.191 38.460 -0.067 0.000 0.976 513 Y HN 0.051 nan 8.280 nan 0.000 0.505 514 L N 0.160 121.407 121.223 0.041 0.000 2.046 514 L HA -0.275 4.064 4.340 -0.000 0.000 0.208 514 L C 2.733 179.599 176.870 -0.007 0.000 1.077 514 L CA 1.925 56.738 54.840 -0.045 0.000 0.747 514 L CB -0.744 41.189 42.059 -0.211 0.000 0.896 514 L HN 0.339 nan 8.230 nan 0.000 0.432 515 Q N 0.053 119.853 119.800 0.001 0.000 2.061 515 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 515 Q C 2.278 178.289 176.000 0.019 0.000 0.984 515 Q CA 1.961 57.781 55.803 0.029 0.000 0.846 515 Q CB -0.081 28.681 28.738 0.040 0.000 0.902 515 Q HN 0.529 nan 8.270 nan 0.000 0.421 516 A N 0.234 123.041 122.820 -0.022 0.000 1.898 516 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 516 A C 1.855 179.405 177.584 -0.056 0.000 1.181 516 A CA 1.248 53.258 52.037 -0.044 0.000 0.620 516 A CB -0.988 17.971 19.000 -0.069 0.000 0.819 516 A HN 0.619 nan 8.150 nan 0.000 0.442 517 F N 0.594 120.368 119.950 -0.293 0.000 2.102 517 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 517 F C 1.865 177.620 175.800 -0.075 0.000 1.105 517 F CA 1.911 59.761 58.000 -0.249 0.000 1.239 517 F CB -0.196 38.562 39.000 -0.403 0.000 0.991 517 F HN 0.139 nan 8.300 nan 0.000 0.474 518 L N -0.101 121.201 121.223 0.131 0.000 2.109 518 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 518 L C 2.378 179.250 176.870 0.003 0.000 1.086 518 L CA 1.319 56.184 54.840 0.043 0.000 0.760 518 L CB -0.800 41.341 42.059 0.137 0.000 0.910 518 L HN 0.130 nan 8.230 nan 0.000 0.437 519 E N 0.254 120.467 120.200 0.021 0.000 2.085 519 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 519 E C 0.925 177.531 176.600 0.009 0.000 0.994 519 E CA 1.459 57.875 56.400 0.027 0.000 0.801 519 E CB 0.013 29.728 29.700 0.025 0.000 0.743 519 E HN 0.433 nan 8.360 nan 0.000 0.453 520 D N -0.976 119.391 120.400 -0.054 0.000 2.340 520 D HA -0.023 4.616 4.640 -0.000 0.000 0.217 520 D C 0.922 177.120 176.300 -0.169 0.000 1.081 520 D CA -0.028 53.921 54.000 -0.084 0.000 0.842 520 D CB -0.054 40.682 40.800 -0.105 0.000 0.934 520 D HN 0.172 nan 8.370 nan 0.000 0.511 521 Y N 0.538 120.599 120.300 -0.397 0.000 2.081 521 Y HA -0.281 4.269 4.550 -0.000 0.000 0.280 521 Y C 1.398 176.934 175.900 -0.606 0.000 1.163 521 Y CA 1.688 59.372 58.100 -0.693 0.000 1.135 521 Y CB -0.331 37.596 38.460 -0.888 0.000 0.970 521 Y HN -0.078 nan 8.280 nan 0.000 0.498 522 F N -1.167 118.705 119.950 -0.130 0.000 2.748 522 F HA -0.043 4.484 4.527 -0.001 0.000 0.299 522 F C 2.123 177.841 175.800 -0.136 0.000 1.154 522 F CA 1.272 59.179 58.000 -0.154 0.000 1.446 522 F CB -0.463 38.507 39.000 -0.051 0.000 1.112 522 F HN -0.029 nan 8.300 nan 0.000 0.584 523 T N -2.158 112.376 114.554 -0.033 0.000 3.044 523 T HA -0.023 4.327 4.350 -0.000 0.000 0.237 523 T C 2.065 176.698 174.700 -0.112 0.000 1.001 523 T CA 1.122 63.196 62.100 -0.044 0.000 1.160 523 T CB -0.102 68.754 68.868 -0.020 0.000 0.889 523 T HN 0.043 nan 8.240 nan 0.000 0.442 524 S N 0.940 116.533 115.700 -0.177 0.000 2.458 524 S HA 0.046 4.516 4.470 -0.000 0.000 0.223 524 S C 1.976 176.430 174.600 -0.244 0.000 1.019 524 S CA 0.715 58.808 58.200 -0.178 0.000 0.937 524 S CB -0.032 63.068 63.200 -0.166 0.000 0.788 524 S HN 0.440 nan 8.310 nan 0.000 0.511 525 T N 0.656 114.951 114.554 -0.431 0.000 3.085 525 T HA 0.198 4.548 4.350 -0.000 0.000 0.241 525 T C 0.297 174.680 174.700 -0.528 0.000 0.988 525 T CA 0.268 62.056 62.100 -0.521 0.000 1.117 525 T CB 0.232 68.578 68.868 -0.871 0.000 0.978 525 T HN 0.049 nan 8.240 nan 0.000 0.454 526 E N 1.753 121.524 120.200 -0.716 0.000 3.568 526 E HA 0.211 4.561 4.350 -0.000 0.000 0.213 526 E C -2.109 174.409 176.600 -0.137 0.000 1.197 526 E CA -1.570 54.575 56.400 -0.426 0.000 1.126 526 E CB 1.339 30.698 29.700 -0.567 0.000 1.285 526 E HN 0.307 nan 8.360 nan 0.000 0.418 527 P HA -0.081 nan 4.420 nan 0.000 0.226 527 P C 0.538 177.878 177.300 0.066 0.000 1.153 527 P CA 0.776 63.881 63.100 0.009 0.000 0.777 527 P CB 0.620 32.305 31.700 -0.025 0.000 0.794 528 Q N -0.854 118.984 119.800 0.062 0.000 2.186 528 Q HA 0.104 4.444 4.340 -0.000 0.000 0.241 528 Q C -0.040 176.020 176.000 0.099 0.000 0.849 528 Q CA -0.898 54.942 55.803 0.062 0.000 1.053 528 Q CB -0.730 28.021 28.738 0.022 0.000 1.146 528 Q HN 0.382 nan 8.270 nan 0.000 0.475 529 Y N 2.332 122.680 120.300 0.081 0.000 2.717 529 Y HA -0.027 4.522 4.550 -0.001 0.000 0.330 529 Y C -0.224 175.722 175.900 0.077 0.000 1.217 529 Y CA 0.588 58.767 58.100 0.132 0.000 1.506 529 Y CB 0.531 39.183 38.460 0.320 0.000 1.268 529 Y HN -0.003 nan 8.280 nan 0.000 0.561 530 Q N 7.514 126.852 119.800 -0.771 0.000 2.375 530 Q HA 0.392 4.732 4.340 -0.000 0.000 0.271 530 Q C -2.511 172.890 176.000 -0.998 0.000 1.074 530 Q CA -2.273 53.070 55.803 -0.766 0.000 0.808 530 Q CB 1.626 30.178 28.738 -0.311 0.000 1.327 530 Q HN 0.597 nan 8.270 nan 0.000 0.441 531 P HA 0.156 nan 4.420 nan 0.000 0.267 531 P C -0.191 177.023 177.300 -0.143 0.000 1.200 531 P CA 0.156 63.102 63.100 -0.256 0.000 0.772 531 P CB 0.609 32.265 31.700 -0.073 0.000 0.855 532 G N 0.768 109.549 108.800 -0.031 0.000 3.217 532 G HA2 0.208 4.168 3.960 -0.000 0.000 0.213 532 G HA3 0.208 4.168 3.960 -0.000 0.000 0.213 532 G C 0.402 175.306 174.900 0.007 0.000 1.294 532 G CA -0.507 44.585 45.100 -0.013 0.000 0.987 532 G HN 0.411 nan 8.290 nan 0.000 0.584 533 E N -0.060 120.144 120.200 0.007 0.000 2.110 533 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 533 E C 1.274 177.878 176.600 0.005 0.000 0.988 533 E CA 1.325 57.727 56.400 0.003 0.000 0.804 533 E CB 0.129 29.827 29.700 -0.003 0.000 0.745 533 E HN 0.340 nan 8.360 nan 0.000 0.458 534 N N -0.920 117.792 118.700 0.019 0.000 2.325 534 N HA 0.197 4.937 4.740 -0.000 0.000 0.220 534 N C 0.242 175.781 175.510 0.049 0.000 1.176 534 N CA 0.193 53.252 53.050 0.015 0.000 0.861 534 N CB 1.411 39.898 38.487 0.001 0.000 1.230 534 N HN 0.006 nan 8.380 nan 0.000 0.479 535 L N 0.000 121.277 121.223 0.091 0.000 2.949 535 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 535 L CA 0.000 54.931 54.840 0.153 0.000 0.813 535 L CB 0.000 42.146 42.059 0.146 0.000 0.961 535 L HN 0.000 nan 8.230 nan 0.000 0.502