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 2wfe_1_A DATA FIRST_RESID 279 DATA SEQUENCE GYVGIKIRLT DVAPQAQELF KKESLDVKEN KVYLVAATLR PETMYGQTCC DATA SEQUENCE FVSPKIDYGV FDAGNGDYFI TTERAFKNMS FQXXXXKRGY YKPLFTINGK DATA SEQUENCE TLIGSRIDAP YAVNKNLRVL PMETVLATKG TGVVTCVPSD SPDDFVTTRD DATA SEQUENCE LANKPEYYGI EKDWVQTDIV PIVHTEKYGD KCAEFLVNDL KIQSPKDSVQ DATA SEQUENCE LANAKELAYK EGFYNGTMLI GKYKGDKVED AKPKVKQDLI DEGLAFVYNE 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 279 G HA2 0.000 nan 3.960 nan 0.000 0.244 279 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 279 G C 0.000 174.709 174.900 -0.319 0.000 0.946 279 G CA 0.000 44.986 45.100 -0.189 0.000 0.502 280 Y N 0.201 120.384 120.300 -0.194 0.000 2.598 280 Y HA 0.681 5.232 4.550 0.000 0.000 0.340 280 Y C 0.284 176.136 175.900 -0.079 0.000 1.038 280 Y CA -1.161 56.862 58.100 -0.129 0.000 1.100 280 Y CB 2.675 41.052 38.460 -0.138 0.000 1.281 280 Y HN 0.273 nan 8.280 nan 0.000 0.488 281 V N 1.588 121.555 119.914 0.087 0.000 2.370 281 V HA 0.508 4.628 4.120 0.000 0.000 0.283 281 V C 0.208 176.201 176.094 -0.167 0.000 1.023 281 V CA -0.868 61.393 62.300 -0.065 0.000 0.857 281 V CB 1.121 32.893 31.823 -0.085 0.000 0.985 281 V HN 0.924 nan 8.190 nan 0.000 0.443 282 G N 5.801 114.288 108.800 -0.521 0.000 2.356 282 G HA2 0.514 4.474 3.960 0.000 0.000 0.300 282 G HA3 0.514 4.474 3.960 0.000 0.000 0.300 282 G C -0.286 174.176 174.900 -0.731 0.000 1.107 282 G CA -0.402 44.199 45.100 -0.833 0.000 0.960 282 G HN 0.514 nan 8.290 nan 0.000 0.418 283 I N 2.197 122.531 120.570 -0.394 0.000 2.352 283 I HA 0.143 4.314 4.170 0.000 0.000 0.290 283 I C 0.408 176.376 176.117 -0.247 0.000 1.036 283 I CA -0.409 60.722 61.300 -0.281 0.000 1.336 283 I CB 1.371 39.261 38.000 -0.182 0.000 1.407 283 I HN 0.375 nan 8.210 nan 0.000 0.497 284 K N 7.128 127.380 120.400 -0.248 0.000 2.220 284 K HA 0.389 4.709 4.320 0.000 0.000 0.283 284 K C -0.326 176.246 176.600 -0.047 0.000 1.098 284 K CA -0.038 56.084 56.287 -0.276 0.000 0.928 284 K CB 0.331 32.456 32.500 -0.625 0.000 1.214 284 K HN 0.455 nan 8.250 nan 0.000 0.442 285 I N 3.590 124.199 120.570 0.065 0.000 2.291 285 I HA 0.146 4.316 4.170 0.000 0.000 0.292 285 I C 0.346 176.605 176.117 0.235 0.000 1.064 285 I CA -0.751 60.614 61.300 0.109 0.000 1.269 285 I CB 0.734 38.740 38.000 0.009 0.000 1.418 285 I HN 0.341 nan 8.210 nan 0.000 0.485 286 R N 5.755 126.402 120.500 0.244 0.000 2.370 286 R HA 0.238 4.578 4.340 0.000 0.000 0.309 286 R C -0.906 175.381 176.300 -0.021 0.000 1.059 286 R CA -0.351 55.805 56.100 0.093 0.000 0.981 286 R CB 0.370 30.719 30.300 0.081 0.000 0.972 286 R HN 0.461 nan 8.270 nan 0.000 0.437 287 L N 5.137 126.313 121.223 -0.078 0.000 2.315 287 L HA 0.189 4.529 4.340 0.000 0.000 0.283 287 L C 1.123 177.920 176.870 -0.121 0.000 1.089 287 L CA 0.824 55.603 54.840 -0.101 0.000 0.833 287 L CB 1.110 43.107 42.059 -0.103 0.000 1.170 287 L HN 1.028 nan 8.230 nan 0.000 0.442 288 T N -0.321 114.165 114.554 -0.114 0.000 3.004 288 T HA 0.226 4.576 4.350 0.000 0.000 0.243 288 T C 0.047 174.676 174.700 -0.119 0.000 1.020 288 T CA 0.110 62.150 62.100 -0.101 0.000 1.145 288 T CB 0.066 68.888 68.868 -0.075 0.000 0.876 288 T HN 0.480 nan 8.240 nan 0.000 0.449 289 D N 1.683 121.998 120.400 -0.142 0.000 2.696 289 D HA 0.522 5.162 4.640 0.000 0.000 0.251 289 D C -0.572 175.608 176.300 -0.200 0.000 1.188 289 D CA -0.681 53.226 54.000 -0.155 0.000 0.876 289 D CB 2.372 43.098 40.800 -0.122 0.000 1.334 289 D HN 0.421 nan 8.370 nan 0.000 0.540 290 V N -0.052 119.711 119.914 -0.251 0.000 2.732 290 V HA 0.775 4.895 4.120 0.000 0.000 0.297 290 V C 0.755 176.727 176.094 -0.203 0.000 1.060 290 V CA -1.138 60.984 62.300 -0.297 0.000 1.038 290 V CB 0.989 32.502 31.823 -0.517 0.000 1.003 290 V HN 0.647 nan 8.190 nan 0.000 0.481 291 A N 5.207 127.925 122.820 -0.170 0.000 2.483 291 A HA 0.437 4.757 4.320 0.000 0.000 0.238 291 A C -0.563 176.985 177.584 -0.060 0.000 1.070 291 A CA -0.682 51.295 52.037 -0.100 0.000 0.770 291 A CB -0.345 18.613 19.000 -0.071 0.000 1.008 291 A HN 0.851 nan 8.150 nan 0.000 0.497 292 P HA -0.280 nan 4.420 nan 0.000 0.216 292 P C 1.202 178.502 177.300 0.000 0.000 1.154 292 P CA 1.923 65.017 63.100 -0.010 0.000 0.865 292 P CB -0.017 31.691 31.700 0.015 0.000 0.789 293 Q N -0.302 119.508 119.800 0.018 0.000 2.297 293 Q HA 0.007 4.347 4.340 0.000 0.000 0.204 293 Q C 1.959 177.989 176.000 0.049 0.000 0.962 293 Q CA 1.682 57.504 55.803 0.032 0.000 0.879 293 Q CB -1.124 27.640 28.738 0.043 0.000 0.947 293 Q HN 0.186 nan 8.270 nan 0.000 0.462 294 A N 1.313 124.159 122.820 0.042 0.000 1.970 294 A HA -0.115 4.206 4.320 0.000 0.000 0.216 294 A C 2.159 179.802 177.584 0.097 0.000 1.170 294 A CA 0.870 52.968 52.037 0.102 0.000 0.645 294 A CB -0.307 18.710 19.000 0.029 0.000 0.816 294 A HN 0.402 nan 8.150 nan 0.000 0.447 295 Q N -0.443 119.344 119.800 -0.021 0.000 2.077 295 Q HA -0.276 4.064 4.340 0.000 0.000 0.206 295 Q C 1.975 177.993 176.000 0.030 0.000 0.989 295 Q CA 1.942 57.724 55.803 -0.034 0.000 0.853 295 Q CB -0.204 28.501 28.738 -0.054 0.000 0.907 295 Q HN 0.685 nan 8.270 nan 0.000 0.418 296 E N 0.557 120.770 120.200 0.023 0.000 2.058 296 E HA -0.194 4.156 4.350 0.000 0.000 0.194 296 E C 1.755 178.350 176.600 -0.009 0.000 0.997 296 E CA 0.839 57.242 56.400 0.005 0.000 0.801 296 E CB -0.207 29.493 29.700 0.000 0.000 0.746 296 E HN 0.163 nan 8.360 nan 0.000 0.450 297 L N -0.597 120.639 121.223 0.022 0.000 2.017 297 L HA -0.132 4.208 4.340 0.000 0.000 0.208 297 L C 1.878 178.598 176.870 -0.250 0.000 1.073 297 L CA 1.577 56.362 54.840 -0.091 0.000 0.745 297 L CB -0.373 41.688 42.059 0.003 0.000 0.894 297 L HN 0.118 nan 8.230 nan 0.000 0.432 298 F N -0.018 119.786 119.950 -0.244 0.000 2.134 298 F HA -0.196 4.331 4.527 0.000 0.000 0.299 298 F C 2.549 178.217 175.800 -0.220 0.000 1.097 298 F CA 1.589 59.448 58.000 -0.235 0.000 1.264 298 F CB -0.598 38.355 39.000 -0.078 0.000 1.001 298 F HN 0.031 nan 8.300 nan 0.000 0.479 299 K N 0.405 120.826 120.400 0.034 0.000 2.026 299 K HA -0.229 4.091 4.320 0.000 0.000 0.208 299 K C 2.155 178.701 176.600 -0.091 0.000 1.048 299 K CA 1.528 57.799 56.287 -0.026 0.000 0.929 299 K CB -0.170 32.320 32.500 -0.018 0.000 0.713 299 K HN 0.055 nan 8.250 nan 0.000 0.439 300 K N 0.378 120.699 120.400 -0.132 0.000 2.283 300 K HA -0.138 4.182 4.320 0.000 0.000 0.202 300 K C 0.813 177.275 176.600 -0.229 0.000 1.048 300 K CA 1.243 57.434 56.287 -0.159 0.000 0.948 300 K CB 0.233 32.638 32.500 -0.158 0.000 0.742 300 K HN -0.028 nan 8.250 nan 0.000 0.458 301 E N -0.529 119.462 120.200 -0.349 0.000 2.499 301 E HA 0.135 4.485 4.350 0.000 0.000 0.199 301 E C -0.448 176.000 176.600 -0.254 0.000 1.016 301 E CA 0.017 56.170 56.400 -0.411 0.000 0.933 301 E CB 0.526 29.672 29.700 -0.923 0.000 1.050 301 E HN 0.208 nan 8.360 nan 0.000 0.462 302 S N -1.060 114.541 115.700 -0.166 0.000 3.146 302 S HA -0.255 4.215 4.470 0.000 0.000 0.285 302 S C 0.121 174.668 174.600 -0.088 0.000 1.293 302 S CA 0.706 58.847 58.200 -0.098 0.000 1.137 302 S CB -1.399 61.756 63.200 -0.076 0.000 1.357 302 S HN 0.329 nan 8.310 nan 0.000 0.678 303 L N 2.583 123.741 121.223 -0.107 0.000 2.292 303 L HA 0.704 5.044 4.340 0.000 0.000 0.284 303 L C -0.243 176.665 176.870 0.064 0.000 1.065 303 L CA -0.027 54.766 54.840 -0.078 0.000 0.806 303 L CB 1.282 43.256 42.059 -0.141 0.000 1.175 303 L HN 0.188 nan 8.230 nan 0.000 0.431 304 D N 3.047 123.465 120.400 0.031 0.000 2.593 304 D HA 0.210 4.850 4.640 0.000 0.000 0.251 304 D C 0.417 176.732 176.300 0.025 0.000 1.140 304 D CA -0.503 53.519 54.000 0.037 0.000 0.855 304 D CB 1.773 42.578 40.800 0.008 0.000 1.267 304 D HN 0.300 nan 8.370 nan 0.000 0.532 305 V N 4.187 124.096 119.914 -0.007 0.000 2.809 305 V HA -0.081 4.039 4.120 0.000 0.000 0.256 305 V C 1.977 178.041 176.094 -0.050 0.000 1.080 305 V CA 1.172 63.442 62.300 -0.050 0.000 1.102 305 V CB -0.302 31.427 31.823 -0.157 0.000 0.705 305 V HN 0.554 nan 8.190 nan 0.000 0.475 306 K N -0.581 119.796 120.400 -0.038 0.000 2.167 306 K HA -0.001 4.319 4.320 0.000 0.000 0.203 306 K C 1.914 178.506 176.600 -0.013 0.000 1.052 306 K CA 0.792 57.061 56.287 -0.031 0.000 0.956 306 K CB 0.130 32.612 32.500 -0.029 0.000 0.735 306 K HN 0.449 nan 8.250 nan 0.000 0.451 307 E N 0.615 120.816 120.200 0.001 0.000 2.083 307 E HA 0.054 4.404 4.350 0.000 0.000 0.193 307 E C 0.437 177.057 176.600 0.033 0.000 0.950 307 E CA 0.128 56.538 56.400 0.017 0.000 0.849 307 E CB -0.248 29.465 29.700 0.022 0.000 0.827 307 E HN 0.204 nan 8.360 nan 0.000 0.465 308 N N 2.654 121.389 118.700 0.058 0.000 2.453 308 N HA 0.017 4.757 4.740 0.000 0.000 0.253 308 N C 0.013 175.559 175.510 0.059 0.000 1.252 308 N CA 0.383 53.504 53.050 0.118 0.000 0.917 308 N CB 0.650 39.266 38.487 0.216 0.000 1.117 308 N HN 0.019 nan 8.380 nan 0.000 0.442 309 K N 1.026 121.453 120.400 0.046 0.000 2.285 309 K HA 0.330 4.650 4.320 0.000 0.000 0.286 309 K C -0.716 175.776 176.600 -0.180 0.000 1.072 309 K CA -0.464 55.718 56.287 -0.175 0.000 0.913 309 K CB 0.976 33.372 32.500 -0.173 0.000 1.067 309 K HN 0.175 nan 8.250 nan 0.000 0.479 310 V N 4.806 124.560 119.914 -0.266 0.000 2.378 310 V HA 0.268 4.388 4.120 0.000 0.000 0.288 310 V C -1.169 174.831 176.094 -0.157 0.000 1.016 310 V CA -0.855 61.421 62.300 -0.040 0.000 0.840 310 V CB 0.371 32.258 31.823 0.106 0.000 0.994 310 V HN 0.563 nan 8.190 nan 0.000 0.431 311 Y N 4.401 124.862 120.300 0.268 0.000 2.364 311 Y HA 0.588 5.138 4.550 0.000 0.000 0.340 311 Y C 0.082 176.042 175.900 0.100 0.000 0.975 311 Y CA -0.897 57.302 58.100 0.164 0.000 1.089 311 Y CB 1.672 40.233 38.460 0.169 0.000 1.192 311 Y HN 0.439 nan 8.280 nan 0.000 0.454 312 L N 4.115 125.442 121.223 0.173 0.000 2.319 312 L HA 0.380 4.720 4.340 0.000 0.000 0.280 312 L C -0.611 176.261 176.870 0.003 0.000 1.099 312 L CA -0.626 54.246 54.840 0.053 0.000 0.828 312 L CB 0.525 42.571 42.059 -0.023 0.000 1.150 312 L HN 0.361 nan 8.230 nan 0.000 0.442 313 V N 3.771 123.652 119.914 -0.055 0.000 2.333 313 V HA 0.544 4.664 4.120 0.000 0.000 0.274 313 V C 0.374 176.395 176.094 -0.122 0.000 1.028 313 V CA -0.472 61.732 62.300 -0.161 0.000 0.851 313 V CB 1.198 32.848 31.823 -0.289 0.000 1.000 313 V HN 0.827 nan 8.190 nan 0.000 0.456 314 A N 4.482 127.227 122.820 -0.125 0.000 2.318 314 A HA 0.884 5.204 4.320 0.000 0.000 0.324 314 A C 0.257 177.788 177.584 -0.089 0.000 1.170 314 A CA -0.380 51.613 52.037 -0.073 0.000 0.810 314 A CB 1.143 20.120 19.000 -0.038 0.000 1.198 314 A HN 1.156 nan 8.150 nan 0.000 0.484 315 A N 1.816 124.615 122.820 -0.035 0.000 2.363 315 A HA 0.688 5.009 4.320 0.000 0.000 0.270 315 A C 0.355 178.009 177.584 0.117 0.000 1.121 315 A CA 0.213 52.273 52.037 0.037 0.000 0.800 315 A CB 0.441 19.435 19.000 -0.009 0.000 1.052 315 A HN 1.207 nan 8.150 nan 0.000 0.493 316 T N 1.213 115.867 114.554 0.167 0.000 2.883 316 T HA 0.528 4.878 4.350 0.000 0.000 0.301 316 T C 0.138 174.925 174.700 0.144 0.000 1.158 316 T CA -0.501 61.693 62.100 0.157 0.000 1.007 316 T CB 0.742 69.648 68.868 0.063 0.000 1.186 316 T HN 0.431 nan 8.240 nan 0.000 0.499 317 L N 2.049 123.327 121.223 0.093 0.000 2.693 317 L HA 0.442 4.782 4.340 0.000 0.000 0.235 317 L C 1.113 178.019 176.870 0.061 0.000 1.127 317 L CA 0.032 54.875 54.840 0.004 0.000 0.914 317 L CB 0.188 42.223 42.059 -0.040 0.000 1.193 317 L HN 0.384 nan 8.230 nan 0.000 0.502 318 R N 0.652 121.194 120.500 0.069 0.000 2.748 318 R HA 0.204 4.544 4.340 0.000 0.000 0.283 318 R C -1.864 174.452 176.300 0.027 0.000 1.507 318 R CA -1.268 54.861 56.100 0.049 0.000 1.666 318 R CB 0.719 31.059 30.300 0.067 0.000 1.237 318 R HN -0.076 nan 8.270 nan 0.000 0.633 319 P HA -0.206 nan 4.420 nan 0.000 0.222 319 P C 0.947 178.243 177.300 -0.007 0.000 1.147 319 P CA 1.140 64.220 63.100 -0.033 0.000 0.790 319 P CB 0.358 32.027 31.700 -0.052 0.000 0.780 320 E N 0.884 121.115 120.200 0.053 0.000 2.338 320 E HA -0.122 4.228 4.350 0.000 0.000 0.197 320 E C 1.191 177.916 176.600 0.209 0.000 1.007 320 E CA 1.677 58.164 56.400 0.145 0.000 0.849 320 E CB -1.385 28.388 29.700 0.121 0.000 0.774 320 E HN 0.309 nan 8.360 nan 0.000 0.506 321 T N -2.244 112.384 114.554 0.124 0.000 3.086 321 T HA 0.164 4.515 4.350 0.000 0.000 0.250 321 T C 1.591 176.360 174.700 0.115 0.000 1.074 321 T CA -0.281 61.908 62.100 0.149 0.000 0.988 321 T CB -0.007 68.924 68.868 0.104 0.000 0.988 321 T HN -0.112 nan 8.240 nan 0.000 0.530 322 M N 0.861 120.462 119.600 0.002 0.000 2.358 322 M HA 0.068 4.549 4.480 0.000 0.000 0.264 322 M C 1.328 177.612 176.300 -0.027 0.000 1.064 322 M CA 0.860 56.120 55.300 -0.067 0.000 1.093 322 M CB -1.310 31.185 32.600 -0.175 0.000 1.401 322 M HN 0.398 nan 8.290 nan 0.000 0.440 323 Y N -0.112 120.270 120.300 0.136 0.000 2.256 323 Y HA -0.087 4.463 4.550 0.000 0.000 0.288 323 Y C 2.393 178.336 175.900 0.071 0.000 1.155 323 Y CA 1.364 59.529 58.100 0.108 0.000 1.203 323 Y CB -1.034 37.472 38.460 0.076 0.000 0.980 323 Y HN 0.317 nan 8.280 nan 0.000 0.530 324 G N -0.412 108.517 108.800 0.215 0.000 3.448 324 G HA2 0.069 4.029 3.960 0.000 0.000 0.261 324 G HA3 0.069 4.029 3.960 0.000 0.000 0.261 324 G C 0.032 174.987 174.900 0.092 0.000 1.173 324 G CA -0.356 44.829 45.100 0.142 0.000 0.835 324 G HN 0.246 nan 8.290 nan 0.000 0.534 325 Q N 0.308 120.148 119.800 0.066 0.000 2.311 325 Q HA 0.242 4.583 4.340 0.000 0.000 0.272 325 Q C 1.303 177.307 176.000 0.005 0.000 1.012 325 Q CA 0.668 56.481 55.803 0.017 0.000 0.891 325 Q CB 0.901 29.634 28.738 -0.008 0.000 1.201 325 Q HN 0.355 nan 8.270 nan 0.000 0.391 326 T N -2.556 111.982 114.554 -0.027 0.000 2.959 326 T HA 0.221 4.571 4.350 0.000 0.000 0.254 326 T C 0.726 175.374 174.700 -0.088 0.000 1.003 326 T CA 0.255 62.338 62.100 -0.028 0.000 0.950 326 T CB -0.006 68.865 68.868 0.005 0.000 1.090 326 T HN 0.783 nan 8.240 nan 0.000 0.503 327 C N -0.526 118.666 119.300 -0.180 0.000 3.188 327 C HA 0.862 5.322 4.460 0.000 0.000 0.375 327 C C -1.405 173.372 174.990 -0.355 0.000 2.362 327 C CA -0.893 57.969 59.018 -0.261 0.000 1.150 327 C CB 1.423 28.974 27.740 -0.314 0.000 2.728 327 C HN 0.576 nan 8.230 nan 0.000 0.419 328 C N 0.862 119.900 119.300 -0.438 0.000 2.782 328 C HA 0.812 5.272 4.460 0.000 0.000 0.328 328 C C -1.737 173.033 174.990 -0.368 0.000 1.145 328 C CA -0.273 58.529 59.018 -0.361 0.000 1.358 328 C CB 0.334 27.960 27.740 -0.188 0.000 1.841 328 C HN 0.686 nan 8.230 nan 0.000 0.477 329 F N 5.071 125.014 119.950 -0.011 0.000 2.436 329 F HA 0.681 5.209 4.527 0.001 0.000 0.340 329 F C 0.517 176.320 175.800 0.005 0.000 1.113 329 F CA -0.487 57.514 58.000 0.002 0.000 1.022 329 F CB 1.854 40.864 39.000 0.017 0.000 1.128 329 F HN 0.622 nan 8.300 nan 0.000 0.466 330 V N -0.544 119.512 119.914 0.236 0.000 3.040 330 V HA 0.759 4.880 4.120 0.000 0.000 0.312 330 V C -0.506 175.734 176.094 0.243 0.000 1.115 330 V CA -0.953 61.458 62.300 0.186 0.000 0.998 330 V CB 1.611 33.410 31.823 -0.040 0.000 1.042 330 V HN 0.679 nan 8.190 nan 0.000 0.433 331 S N 2.258 118.157 115.700 0.331 0.000 2.499 331 S HA 0.575 5.045 4.470 0.000 0.000 0.279 331 S C -1.613 173.125 174.600 0.231 0.000 1.219 331 S CA -1.246 57.084 58.200 0.217 0.000 1.062 331 S CB 1.423 64.708 63.200 0.142 0.000 0.978 331 S HN 0.759 nan 8.310 nan 0.000 0.489 332 P HA -0.018 nan 4.420 nan 0.000 0.220 332 P C 0.500 177.863 177.300 0.105 0.000 1.148 332 P CA 1.173 64.354 63.100 0.136 0.000 0.803 332 P CB 0.134 31.896 31.700 0.102 0.000 0.782 333 K N -1.236 119.209 120.400 0.075 0.000 2.426 333 K HA 0.134 4.454 4.320 0.000 0.000 0.193 333 K C 0.566 177.163 176.600 -0.006 0.000 1.028 333 K CA 0.092 56.400 56.287 0.036 0.000 1.047 333 K CB 0.046 32.562 32.500 0.027 0.000 0.821 333 K HN 0.215 nan 8.250 nan 0.000 0.513 334 I N 2.007 122.552 120.570 -0.041 0.000 2.342 334 I HA 0.045 4.215 4.170 0.000 0.000 0.291 334 I C -0.329 175.636 176.117 -0.254 0.000 1.010 334 I CA -0.526 60.631 61.300 -0.238 0.000 1.308 334 I CB 1.092 38.773 38.000 -0.533 0.000 1.400 334 I HN -0.083 nan 8.210 nan 0.000 0.488 335 D N 7.134 127.422 120.400 -0.186 0.000 2.422 335 D HA 0.155 4.795 4.640 0.000 0.000 0.227 335 D C -0.508 175.717 176.300 -0.125 0.000 1.190 335 D CA 0.080 54.035 54.000 -0.076 0.000 0.905 335 D CB 0.395 41.185 40.800 -0.017 0.000 1.034 335 D HN 0.235 nan 8.370 nan 0.000 0.507 336 Y N 0.375 120.693 120.300 0.031 0.000 2.336 336 Y HA 0.374 4.924 4.550 0.001 0.000 0.331 336 Y C 1.538 177.390 175.900 -0.080 0.000 1.211 336 Y CA -0.354 57.759 58.100 0.022 0.000 1.346 336 Y CB 0.993 39.475 38.460 0.036 0.000 1.271 336 Y HN 0.220 nan 8.280 nan 0.000 0.538 337 G N 0.905 109.728 108.800 0.039 0.000 2.389 337 G HA2 0.512 4.472 3.960 0.000 0.000 0.328 337 G HA3 0.512 4.472 3.960 0.000 0.000 0.328 337 G C -1.494 173.005 174.900 -0.668 0.000 1.133 337 G CA -0.649 44.182 45.100 -0.448 0.000 0.891 337 G HN 0.457 nan 8.290 nan 0.000 0.485 338 V N 1.838 121.142 119.914 -1.017 0.000 2.347 338 V HA 0.468 4.588 4.120 0.000 0.000 0.280 338 V C -0.786 174.790 176.094 -0.864 0.000 1.021 338 V CA -0.440 61.352 62.300 -0.847 0.000 0.847 338 V CB 0.282 31.392 31.823 -1.189 0.000 0.990 338 V HN 0.519 nan 8.190 nan 0.000 0.444 339 F N 1.928 121.693 119.950 -0.309 0.000 2.507 339 F HA 0.511 5.038 4.527 0.000 0.000 0.327 339 F C 0.249 175.905 175.800 -0.240 0.000 1.068 339 F CA -0.924 56.800 58.000 -0.459 0.000 0.965 339 F CB 1.439 39.743 39.000 -1.161 0.000 1.192 339 F HN 0.371 nan 8.300 nan 0.000 0.476 340 D N 1.221 121.591 120.400 -0.051 0.000 2.313 340 D HA 0.447 5.088 4.640 0.000 0.000 0.239 340 D C 0.203 176.330 176.300 -0.288 0.000 1.142 340 D CA -0.086 53.801 54.000 -0.188 0.000 0.847 340 D CB 1.624 42.389 40.800 -0.059 0.000 1.082 340 D HN 0.607 nan 8.370 nan 0.000 0.480 341 A N 2.895 125.403 122.820 -0.521 0.000 2.348 341 A HA 0.607 4.927 4.320 0.000 0.000 0.224 341 A C 1.069 178.413 177.584 -0.400 0.000 1.227 341 A CA 0.556 52.276 52.037 -0.529 0.000 0.885 341 A CB -0.376 17.944 19.000 -1.135 0.000 0.933 341 A HN 0.959 nan 8.150 nan 0.000 0.506 342 G N -0.299 108.269 108.800 -0.388 0.000 2.662 342 G HA2 0.077 4.038 3.960 0.000 0.000 0.686 342 G HA3 0.077 4.038 3.960 0.000 0.000 0.686 342 G C -0.265 174.494 174.900 -0.236 0.000 1.271 342 G CA -0.420 44.523 45.100 -0.262 0.000 0.816 342 G HN 0.850 nan 8.290 nan 0.000 0.608 343 N N -0.962 117.648 118.700 -0.150 0.000 2.710 343 N HA -0.088 4.652 4.740 0.000 0.000 0.249 343 N C 1.640 177.094 175.510 -0.093 0.000 1.059 343 N CA 2.809 55.803 53.050 -0.093 0.000 0.720 343 N CB -1.279 37.172 38.487 -0.060 0.000 0.983 343 N HN 2.649 nan 8.380 nan 0.000 0.544 344 G N -0.802 107.909 108.800 -0.149 0.000 2.283 344 G HA2 -0.299 3.661 3.960 0.000 0.000 0.280 344 G HA3 -0.299 3.661 3.960 0.000 0.000 0.280 344 G C -0.612 174.193 174.900 -0.158 0.000 1.029 344 G CA 0.634 45.668 45.100 -0.111 0.000 0.840 344 G HN 0.560 nan 8.290 nan 0.000 0.505 345 D N -0.845 119.338 120.400 -0.363 0.000 2.192 345 D HA 0.662 5.302 4.640 0.000 0.000 0.246 345 D C -0.171 175.781 176.300 -0.580 0.000 1.042 345 D CA -0.045 53.825 54.000 -0.217 0.000 0.847 345 D CB 0.836 41.615 40.800 -0.035 0.000 1.186 345 D HN 0.247 nan 8.370 nan 0.000 0.461 346 Y N 0.956 121.281 120.300 0.042 0.000 2.442 346 Y HA 0.473 5.024 4.550 0.000 0.000 0.344 346 Y C -0.652 175.461 175.900 0.355 0.000 0.976 346 Y CA -1.098 57.019 58.100 0.028 0.000 1.040 346 Y CB 1.324 39.793 38.460 0.014 0.000 1.228 346 Y HN 0.189 nan 8.280 nan 0.000 0.451 347 F N 3.595 123.697 119.950 0.253 0.000 2.444 347 F HA 0.497 5.024 4.527 0.000 0.000 0.342 347 F C -0.086 175.851 175.800 0.229 0.000 1.121 347 F CA -2.036 56.117 58.000 0.255 0.000 0.997 347 F CB 1.209 40.364 39.000 0.258 0.000 1.130 347 F HN 0.305 nan 8.300 nan 0.000 0.454 348 I N 4.220 125.006 120.570 0.361 0.000 2.291 348 I HA 0.377 4.547 4.170 0.000 0.000 0.290 348 I C 0.030 176.308 176.117 0.268 0.000 1.050 348 I CA 0.076 61.512 61.300 0.227 0.000 1.245 348 I CB 0.529 38.584 38.000 0.093 0.000 1.405 348 I HN 0.690 nan 8.210 nan 0.000 0.478 349 T N 0.331 115.137 114.554 0.419 0.000 2.626 349 T HA 0.396 4.746 4.350 0.000 0.000 0.299 349 T C -0.095 174.891 174.700 0.477 0.000 1.181 349 T CA -0.843 61.500 62.100 0.406 0.000 1.053 349 T CB 1.325 70.325 68.868 0.219 0.000 1.566 349 T HN 0.411 nan 8.240 nan 0.000 0.486 350 T N -0.897 113.837 114.554 0.300 0.000 2.913 350 T HA 0.397 4.747 4.350 0.000 0.000 0.287 350 T C 1.049 175.887 174.700 0.230 0.000 1.008 350 T CA -0.574 61.660 62.100 0.224 0.000 1.067 350 T CB 1.134 70.062 68.868 0.099 0.000 0.996 350 T HN 0.627 nan 8.240 nan 0.000 0.513 351 E N 0.838 121.213 120.200 0.291 0.000 2.097 351 E HA -0.216 4.134 4.350 0.000 0.000 0.196 351 E C 2.097 178.796 176.600 0.165 0.000 1.000 351 E CA 1.280 57.840 56.400 0.267 0.000 0.804 351 E CB -0.155 29.745 29.700 0.334 0.000 0.740 351 E HN 0.753 nan 8.360 nan 0.000 0.454 352 R N -0.112 120.480 120.500 0.154 0.000 2.075 352 R HA -0.087 4.254 4.340 0.000 0.000 0.232 352 R C 2.247 178.612 176.300 0.109 0.000 1.126 352 R CA 1.206 57.384 56.100 0.130 0.000 0.963 352 R CB -0.207 30.156 30.300 0.104 0.000 0.858 352 R HN 0.126 nan 8.270 nan 0.000 0.435 353 A N 0.410 123.281 122.820 0.085 0.000 1.902 353 A HA -0.206 4.114 4.320 0.000 0.000 0.217 353 A C 1.956 179.510 177.584 -0.051 0.000 1.181 353 A CA 1.306 53.361 52.037 0.030 0.000 0.623 353 A CB -0.750 18.242 19.000 -0.013 0.000 0.818 353 A HN 0.497 nan 8.150 nan 0.000 0.443 354 F N 0.452 120.246 119.950 -0.261 0.000 2.206 354 F HA -0.048 4.479 4.527 0.000 0.000 0.298 354 F C 2.128 177.752 175.800 -0.294 0.000 1.090 354 F CA 1.873 59.611 58.000 -0.436 0.000 1.323 354 F CB -0.135 38.232 39.000 -1.055 0.000 1.028 354 F HN 0.195 nan 8.300 nan 0.000 0.492 355 K N 0.229 120.607 120.400 -0.037 0.000 2.113 355 K HA -0.235 4.085 4.320 0.000 0.000 0.208 355 K C 1.843 178.544 176.600 0.169 0.000 1.047 355 K CA 1.807 58.191 56.287 0.162 0.000 0.928 355 K CB -0.174 32.494 32.500 0.281 0.000 0.716 355 K HN 0.262 nan 8.250 nan 0.000 0.446 356 N N 0.668 119.434 118.700 0.111 0.000 2.080 356 N HA -0.116 4.624 4.740 0.000 0.000 0.189 356 N C 1.653 177.235 175.510 0.121 0.000 1.036 356 N CA 1.474 54.641 53.050 0.194 0.000 0.846 356 N CB -0.242 38.452 38.487 0.346 0.000 1.015 356 N HN 0.247 nan 8.380 nan 0.000 0.423 357 M N 0.386 119.941 119.600 -0.075 0.000 2.617 357 M HA -0.061 4.419 4.480 0.000 0.000 0.258 357 M C 1.177 177.272 176.300 -0.342 0.000 1.067 357 M CA 0.885 56.072 55.300 -0.188 0.000 1.057 357 M CB -0.067 32.319 32.600 -0.356 0.000 1.397 357 M HN 0.001 nan 8.290 nan 0.000 0.499 358 S N -1.202 114.290 115.700 -0.347 0.000 2.539 358 S HA 0.188 4.658 4.470 0.000 0.000 0.226 358 S C 0.925 175.446 174.600 -0.131 0.000 1.054 358 S CA -0.228 57.766 58.200 -0.343 0.000 0.910 358 S CB 0.078 62.932 63.200 -0.576 0.000 0.818 358 S HN 0.357 nan 8.310 nan 0.000 0.490 359 F N 2.601 122.519 119.950 -0.053 0.000 2.733 359 F HA 0.269 4.796 4.527 0.000 0.000 0.301 359 F C 0.976 176.774 175.800 -0.004 0.000 1.240 359 F CA 0.436 58.436 58.000 0.000 0.000 1.432 359 F CB -0.081 38.933 39.000 0.025 0.000 1.089 359 F HN 0.190 nan 8.300 nan 0.000 0.533 366 R N -0.591 119.738 120.500 -0.284 0.000 2.553 366 R HA 0.358 4.699 4.340 0.000 0.000 0.263 366 R C 1.220 177.395 176.300 -0.208 0.000 1.066 366 R CA -0.045 55.818 56.100 -0.395 0.000 1.135 366 R CB 0.879 30.605 30.300 -0.956 0.000 1.148 366 R HN 0.321 nan 8.270 nan 0.000 0.558 367 G N -0.358 108.381 108.800 -0.102 0.000 2.796 367 G HA2 -0.058 3.902 3.960 0.000 0.000 0.210 367 G HA3 -0.058 3.902 3.960 0.000 0.000 0.210 367 G C -0.526 174.454 174.900 0.133 0.000 1.146 367 G CA 0.519 45.665 45.100 0.077 0.000 0.779 367 G HN 0.505 nan 8.290 nan 0.000 0.535 368 Y N -0.294 119.905 120.300 -0.167 0.000 2.480 368 Y HA 0.574 5.124 4.550 0.000 0.000 0.329 368 Y C -2.184 173.599 175.900 -0.195 0.000 1.127 368 Y CA -2.111 55.949 58.100 -0.067 0.000 1.037 368 Y CB 1.100 39.567 38.460 0.012 0.000 1.320 368 Y HN 0.013 nan 8.280 nan 0.000 0.446 369 Y N 5.105 125.070 120.300 -0.557 0.000 2.345 369 Y HA 0.356 4.907 4.550 0.000 0.000 0.331 369 Y C 0.005 175.534 175.900 -0.618 0.000 0.959 369 Y CA -1.028 56.863 58.100 -0.348 0.000 1.204 369 Y CB 1.442 39.928 38.460 0.044 0.000 1.135 369 Y HN 0.439 nan 8.280 nan 0.000 0.477 370 K N 6.623 126.876 120.400 -0.245 0.000 2.402 370 K HA 0.148 4.469 4.320 0.000 0.000 0.285 370 K C -2.385 174.189 176.600 -0.044 0.000 1.054 370 K CA -1.381 54.869 56.287 -0.062 0.000 1.001 370 K CB 0.400 32.976 32.500 0.127 0.000 0.946 370 K HN 0.373 nan 8.250 nan 0.000 0.473 371 P HA -0.037 nan 4.420 nan 0.000 0.270 371 P C 0.745 177.850 177.300 -0.326 0.000 1.223 371 P CA -0.086 62.654 63.100 -0.600 0.000 0.785 371 P CB 0.688 31.819 31.700 -0.949 0.000 0.923 372 L N 0.642 121.654 121.223 -0.352 0.000 2.046 372 L HA -0.034 4.306 4.340 0.000 0.000 0.208 372 L C 1.157 178.035 176.870 0.012 0.000 1.077 372 L CA 1.610 56.378 54.840 -0.120 0.000 0.747 372 L CB -0.724 41.300 42.059 -0.058 0.000 0.896 372 L HN 0.484 nan 8.230 nan 0.000 0.432 373 F N -2.948 116.835 119.950 -0.279 0.000 2.741 373 F HA 0.588 5.115 4.527 0.000 0.000 0.313 373 F C -0.485 175.168 175.800 -0.245 0.000 1.153 373 F CA -1.243 56.621 58.000 -0.227 0.000 0.931 373 F CB 0.999 39.866 39.000 -0.222 0.000 1.335 373 F HN -0.242 nan 8.300 nan 0.000 0.460 374 T N 0.230 114.767 114.554 -0.028 0.000 2.925 374 T HA 0.776 5.126 4.350 0.000 0.000 0.285 374 T C -1.080 173.671 174.700 0.084 0.000 1.021 374 T CA -0.650 61.399 62.100 -0.086 0.000 1.042 374 T CB 2.026 70.880 68.868 -0.023 0.000 1.037 374 T HN 1.047 nan 8.240 nan 0.000 0.481 375 I N 1.774 122.387 120.570 0.072 0.000 2.571 375 I HA 0.378 4.548 4.170 0.000 0.000 0.289 375 I C -0.541 175.702 176.117 0.209 0.000 1.115 375 I CA -0.839 60.566 61.300 0.176 0.000 1.045 375 I CB 1.800 39.935 38.000 0.226 0.000 1.238 375 I HN 0.855 nan 8.210 nan 0.000 0.424 376 N N 4.389 123.199 118.700 0.182 0.000 2.508 376 N HA 0.088 4.828 4.740 0.000 0.000 0.264 376 N C 1.060 176.722 175.510 0.253 0.000 1.216 376 N CA 0.869 54.033 53.050 0.190 0.000 0.943 376 N CB 1.767 40.328 38.487 0.124 0.000 1.113 376 N HN 0.925 nan 8.380 nan 0.000 0.447 377 G N 3.131 112.133 108.800 0.337 0.000 2.505 377 G HA2 -0.288 3.672 3.960 0.000 0.000 0.220 377 G HA3 -0.288 3.672 3.960 0.000 0.000 0.220 377 G C 1.408 176.412 174.900 0.174 0.000 1.145 377 G CA 0.849 46.146 45.100 0.329 0.000 0.761 377 G HN 0.686 nan 8.290 nan 0.000 0.571 378 K N -0.160 120.328 120.400 0.147 0.000 2.103 378 K HA -0.096 4.224 4.320 0.000 0.000 0.207 378 K C 2.697 179.358 176.600 0.100 0.000 1.048 378 K CA 1.612 57.967 56.287 0.113 0.000 0.930 378 K CB -0.323 32.233 32.500 0.093 0.000 0.716 378 K HN 0.301 nan 8.250 nan 0.000 0.444 379 T N 1.502 116.120 114.554 0.106 0.000 2.929 379 T HA -0.067 4.284 4.350 0.000 0.000 0.271 379 T C 1.646 176.388 174.700 0.070 0.000 1.085 379 T CA 0.860 63.018 62.100 0.097 0.000 1.125 379 T CB 0.002 68.946 68.868 0.127 0.000 0.874 379 T HN 0.134 nan 8.240 nan 0.000 0.494 380 L N 0.298 121.555 121.223 0.057 0.000 2.529 380 L HA 0.206 4.546 4.340 0.000 0.000 0.223 380 L C 0.227 177.072 176.870 -0.042 0.000 1.113 380 L CA -0.165 54.671 54.840 -0.006 0.000 0.861 380 L CB -0.029 42.010 42.059 -0.034 0.000 1.012 380 L HN 0.190 nan 8.230 nan 0.000 0.461 381 I N 1.242 121.818 120.570 0.011 0.000 2.598 381 I HA 0.074 4.244 4.170 0.000 0.000 0.284 381 I C 1.446 177.516 176.117 -0.079 0.000 1.140 381 I CA 0.977 62.288 61.300 0.018 0.000 1.420 381 I CB -0.215 37.865 38.000 0.134 0.000 1.387 381 I HN 0.378 nan 8.210 nan 0.000 0.553 382 G N 4.549 113.143 108.800 -0.344 0.000 2.176 382 G HA2 -0.228 3.732 3.960 0.000 0.000 0.232 382 G HA3 -0.228 3.732 3.960 0.000 0.000 0.232 382 G C 0.443 174.966 174.900 -0.629 0.000 0.986 382 G CA 0.089 44.634 45.100 -0.925 0.000 0.643 382 G HN 0.571 nan 8.290 nan 0.000 0.522 383 S N 0.604 116.084 115.700 -0.365 0.000 2.560 383 S HA 0.463 4.934 4.470 0.000 0.000 0.284 383 S C 0.806 175.224 174.600 -0.304 0.000 1.327 383 S CA -0.103 57.925 58.200 -0.286 0.000 1.055 383 S CB 0.973 64.042 63.200 -0.219 0.000 0.868 383 S HN 0.528 nan 8.310 nan 0.000 0.506 384 R N 1.423 121.773 120.500 -0.250 0.000 2.459 384 R HA 0.600 4.940 4.340 0.000 0.000 0.281 384 R C -0.019 176.186 176.300 -0.159 0.000 1.050 384 R CA -0.269 55.705 56.100 -0.211 0.000 1.055 384 R CB 0.426 30.625 30.300 -0.167 0.000 1.045 384 R HN 0.647 nan 8.270 nan 0.000 0.495 385 I N -2.361 118.130 120.570 -0.132 0.000 2.865 385 I HA 0.445 4.616 4.170 0.000 0.000 0.302 385 I C -1.078 175.004 176.117 -0.058 0.000 1.140 385 I CA -1.020 60.224 61.300 -0.092 0.000 1.021 385 I CB 2.670 40.614 38.000 -0.094 0.000 1.233 385 I HN 0.270 nan 8.210 nan 0.000 0.427 386 D N 3.977 124.362 120.400 -0.026 0.000 2.427 386 D HA 0.534 5.174 4.640 0.000 0.000 0.226 386 D C -0.561 175.751 176.300 0.019 0.000 1.076 386 D CA -0.012 53.989 54.000 0.002 0.000 0.849 386 D CB 2.105 42.917 40.800 0.020 0.000 1.052 386 D HN 0.780 nan 8.370 nan 0.000 0.515 387 A N 4.132 126.955 122.820 0.005 0.000 2.301 387 A HA 0.554 4.874 4.320 0.000 0.000 0.298 387 A C -2.354 175.237 177.584 0.013 0.000 1.185 387 A CA -1.343 50.693 52.037 -0.002 0.000 0.830 387 A CB 0.593 19.577 19.000 -0.027 0.000 1.112 387 A HN 0.262 nan 8.150 nan 0.000 0.508 388 P HA 0.150 nan 4.420 nan 0.000 0.263 388 P C -0.343 176.980 177.300 0.038 0.000 1.195 388 P CA 0.813 63.896 63.100 -0.028 0.000 0.762 388 P CB -0.045 31.549 31.700 -0.176 0.000 0.799 389 Y N -0.203 120.058 120.300 -0.065 0.000 4.894 389 Y HA -0.264 4.287 4.550 0.000 0.000 0.270 389 Y C 1.002 176.898 175.900 -0.007 0.000 0.930 389 Y CA 0.404 58.450 58.100 -0.089 0.000 1.814 389 Y CB -2.499 35.749 38.460 -0.353 0.000 1.235 389 Y HN 0.474 nan 8.280 nan 0.000 0.480 390 A N 1.153 124.056 122.820 0.138 0.000 2.522 390 A HA 0.456 4.776 4.320 0.000 0.000 0.256 390 A C 1.403 179.053 177.584 0.109 0.000 1.086 390 A CA 0.305 52.407 52.037 0.108 0.000 0.763 390 A CB 0.250 19.283 19.000 0.055 0.000 1.024 390 A HN 0.780 nan 8.150 nan 0.000 0.502 391 V N 1.148 121.135 119.914 0.123 0.000 2.719 391 V HA -0.026 4.094 4.120 0.000 0.000 0.252 391 V C 0.794 176.923 176.094 0.059 0.000 1.065 391 V CA 0.744 63.097 62.300 0.088 0.000 1.086 391 V CB -0.944 30.928 31.823 0.083 0.000 0.700 391 V HN 0.730 nan 8.190 nan 0.000 0.467 392 N N 2.172 120.906 118.700 0.057 0.000 2.518 392 N HA 0.238 4.978 4.740 0.000 0.000 0.266 392 N C -0.259 175.268 175.510 0.029 0.000 1.196 392 N CA 0.244 53.318 53.050 0.040 0.000 0.947 392 N CB 0.874 39.383 38.487 0.037 0.000 1.098 392 N HN 0.595 nan 8.380 nan 0.000 0.450 393 K N 0.983 121.396 120.400 0.022 0.000 2.280 393 K HA 0.301 4.621 4.320 0.000 0.000 0.234 393 K C -0.105 176.497 176.600 0.003 0.000 1.028 393 K CA -0.777 55.518 56.287 0.013 0.000 0.882 393 K CB 1.114 33.623 32.500 0.016 0.000 1.194 393 K HN 0.538 nan 8.250 nan 0.000 0.458 394 N N 0.427 119.122 118.700 -0.008 0.000 2.725 394 N HA -0.210 4.531 4.740 0.000 0.000 0.251 394 N C -0.934 174.549 175.510 -0.044 0.000 1.031 394 N CA -0.217 52.820 53.050 -0.022 0.000 0.720 394 N CB -1.052 37.435 38.487 0.000 0.000 0.930 394 N HN 0.228 nan 8.380 nan 0.000 0.543 395 L N 0.469 121.656 121.223 -0.060 0.000 2.475 395 L HA 0.406 4.746 4.340 0.000 0.000 0.253 395 L C 1.052 177.828 176.870 -0.157 0.000 1.198 395 L CA 0.611 55.398 54.840 -0.088 0.000 0.814 395 L CB 0.553 42.564 42.059 -0.080 0.000 1.134 395 L HN 0.140 nan 8.230 nan 0.000 0.478 396 R N -0.328 120.056 120.500 -0.193 0.000 2.739 396 R HA 0.521 4.861 4.340 0.000 0.000 0.271 396 R C -1.650 174.506 176.300 -0.241 0.000 1.010 396 R CA -0.934 54.986 56.100 -0.299 0.000 0.897 396 R CB 1.689 31.696 30.300 -0.490 0.000 1.236 396 R HN 0.225 nan 8.270 nan 0.000 0.466 397 V N 3.759 123.523 119.914 -0.250 0.000 2.461 397 V HA 0.357 4.477 4.120 0.000 0.000 0.275 397 V C 0.278 176.318 176.094 -0.090 0.000 1.047 397 V CA -0.112 62.089 62.300 -0.165 0.000 0.955 397 V CB 0.799 32.533 31.823 -0.148 0.000 0.988 397 V HN 0.416 nan 8.190 nan 0.000 0.471 398 L N 7.083 128.304 121.223 -0.003 0.000 2.309 398 L HA 0.657 4.997 4.340 0.000 0.000 0.261 398 L C -2.521 174.510 176.870 0.270 0.000 1.021 398 L CA -2.060 52.872 54.840 0.153 0.000 0.823 398 L CB 2.901 45.071 42.059 0.185 0.000 1.366 398 L HN 0.390 nan 8.230 nan 0.000 0.423 399 P HA 0.333 nan 4.420 nan 0.000 0.284 399 P C -1.340 176.009 177.300 0.083 0.000 1.258 399 P CA -0.565 62.642 63.100 0.179 0.000 0.824 399 P CB 1.873 33.660 31.700 0.145 0.000 1.038 400 M N 1.844 121.450 119.600 0.010 0.000 2.182 400 M HA 0.154 4.634 4.480 0.000 0.000 0.266 400 M C 0.726 177.000 176.300 -0.044 0.000 0.989 400 M CA -0.363 54.837 55.300 -0.167 0.000 1.003 400 M CB 1.799 34.123 32.600 -0.461 0.000 1.812 400 M HN 0.347 nan 8.290 nan 0.000 0.472 401 E N 1.161 121.351 120.200 -0.016 0.000 2.204 401 E HA -0.095 4.255 4.350 0.000 0.000 0.194 401 E C 0.815 177.424 176.600 0.014 0.000 0.989 401 E CA 1.735 58.154 56.400 0.031 0.000 0.824 401 E CB 0.445 30.186 29.700 0.068 0.000 0.756 401 E HN 0.838 nan 8.360 nan 0.000 0.477 402 T N -1.563 112.980 114.554 -0.018 0.000 3.144 402 T HA 0.163 4.514 4.350 0.000 0.000 0.249 402 T C 0.598 175.292 174.700 -0.010 0.000 1.089 402 T CA -0.291 61.801 62.100 -0.013 0.000 0.989 402 T CB 0.269 69.123 68.868 -0.023 0.000 0.992 402 T HN -0.196 nan 8.240 nan 0.000 0.540 403 V N 3.783 123.696 119.914 -0.002 0.000 2.479 403 V HA 0.148 4.268 4.120 0.000 0.000 0.281 403 V C 0.440 176.553 176.094 0.032 0.000 1.031 403 V CA -0.710 61.606 62.300 0.027 0.000 1.038 403 V CB -0.014 31.852 31.823 0.070 0.000 0.981 403 V HN 0.395 nan 8.190 nan 0.000 0.478 404 L N 4.426 125.665 121.223 0.027 0.000 2.452 404 L HA 0.313 4.653 4.340 0.000 0.000 0.267 404 L C 1.233 178.110 176.870 0.013 0.000 1.188 404 L CA 0.633 55.483 54.840 0.016 0.000 0.821 404 L CB 0.410 42.477 42.059 0.013 0.000 1.102 404 L HN 0.731 nan 8.230 nan 0.000 0.470 405 A N 1.166 123.985 122.820 -0.002 0.000 2.063 405 A HA -0.007 4.313 4.320 0.000 0.000 0.211 405 A C 1.682 179.269 177.584 0.005 0.000 1.177 405 A CA 0.931 52.959 52.037 -0.014 0.000 0.759 405 A CB -0.269 18.712 19.000 -0.032 0.000 0.857 405 A HN 0.826 nan 8.150 nan 0.000 0.468 406 T N -3.119 111.439 114.554 0.007 0.000 3.051 406 T HA 0.232 4.583 4.350 0.000 0.000 0.255 406 T C 0.809 175.514 174.700 0.007 0.000 1.085 406 T CA 0.236 62.343 62.100 0.011 0.000 1.109 406 T CB 0.093 68.966 68.868 0.009 0.000 0.921 406 T HN 0.149 nan 8.240 nan 0.000 0.488 407 K N 0.970 121.371 120.400 0.001 0.000 2.156 407 K HA 0.537 4.858 4.320 0.000 0.000 0.250 407 K C 0.957 177.535 176.600 -0.036 0.000 0.955 407 K CA -0.004 56.272 56.287 -0.019 0.000 0.855 407 K CB 1.667 34.161 32.500 -0.010 0.000 1.101 407 K HN 0.354 nan 8.250 nan 0.000 0.434 408 G N 0.734 109.465 108.800 -0.115 0.000 2.578 408 G HA2 -0.368 3.592 3.960 0.000 0.000 0.284 408 G HA3 -0.368 3.592 3.960 0.000 0.000 0.284 408 G C 0.673 175.577 174.900 0.006 0.000 1.283 408 G CA 0.702 45.724 45.100 -0.131 0.000 0.944 408 G HN 0.657 nan 8.290 nan 0.000 0.558 409 T N -2.629 111.928 114.554 0.004 0.000 3.086 409 T HA 0.470 4.821 4.350 0.000 0.000 0.250 409 T C 2.348 177.124 174.700 0.128 0.000 1.074 409 T CA 1.468 63.582 62.100 0.023 0.000 0.988 409 T CB 0.399 69.233 68.868 -0.057 0.000 0.988 409 T HN 2.780 nan 8.240 nan 0.000 0.530 410 G N 0.704 109.590 108.800 0.142 0.000 2.225 410 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 410 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 410 G C 0.013 175.129 174.900 0.360 0.000 0.988 410 G CA 0.015 45.278 45.100 0.271 0.000 0.625 410 G HN 0.762 nan 8.290 nan 0.000 0.527 411 V N 0.843 120.876 119.914 0.199 0.000 2.495 411 V HA 0.746 4.866 4.120 0.000 0.000 0.298 411 V C 0.166 176.320 176.094 0.100 0.000 1.031 411 V CA -0.826 61.542 62.300 0.112 0.000 0.871 411 V CB 1.967 33.798 31.823 0.014 0.000 0.988 411 V HN 0.284 nan 8.190 nan 0.000 0.432 412 V N 2.832 122.833 119.914 0.145 0.000 2.604 412 V HA 0.430 4.550 4.120 0.000 0.000 0.305 412 V C 0.342 176.532 176.094 0.160 0.000 1.043 412 V CA -0.417 61.989 62.300 0.177 0.000 0.888 412 V CB 2.284 34.252 31.823 0.242 0.000 0.995 412 V HN 0.937 nan 8.190 nan 0.000 0.429 413 T N 2.774 117.398 114.554 0.117 0.000 2.898 413 T HA 0.192 4.542 4.350 0.000 0.000 0.301 413 T C -0.349 174.412 174.700 0.102 0.000 1.049 413 T CA 0.035 62.169 62.100 0.058 0.000 1.095 413 T CB 0.400 69.297 68.868 0.049 0.000 0.976 413 T HN 0.880 nan 8.240 nan 0.000 0.539 414 C N 5.495 124.785 119.300 -0.016 0.000 2.386 414 C HA 0.683 5.144 4.460 0.000 0.000 0.318 414 C C -0.865 174.152 174.990 0.045 0.000 1.128 414 C CA -0.548 58.472 59.018 0.004 0.000 1.438 414 C CB -1.082 26.427 27.740 -0.386 0.000 1.987 414 C HN 0.634 nan 8.230 nan 0.000 0.426 415 V N 9.175 129.159 119.914 0.118 0.000 2.320 415 V HA 0.318 4.438 4.120 0.000 0.000 0.268 415 V C -1.747 174.441 176.094 0.157 0.000 1.021 415 V CA -0.943 61.427 62.300 0.117 0.000 0.813 415 V CB 1.370 33.257 31.823 0.107 0.000 1.054 415 V HN 0.647 nan 8.190 nan 0.000 0.444 416 P HA -0.101 nan 4.420 nan 0.000 0.223 416 P C 1.806 179.252 177.300 0.243 0.000 1.151 416 P CA 1.344 64.611 63.100 0.280 0.000 0.787 416 P CB 0.276 32.153 31.700 0.295 0.000 0.788 417 S N -1.063 114.732 115.700 0.157 0.000 2.402 417 S HA -0.121 4.349 4.470 0.000 0.000 0.229 417 S C 1.124 175.756 174.600 0.053 0.000 1.021 417 S CA 1.527 59.782 58.200 0.091 0.000 0.974 417 S CB -0.905 62.346 63.200 0.086 0.000 0.800 417 S HN 0.085 nan 8.310 nan 0.000 0.484 418 D N 0.051 120.499 120.400 0.079 0.000 2.520 418 D HA 0.285 4.925 4.640 0.000 0.000 0.223 418 D C -0.303 176.048 176.300 0.084 0.000 1.186 418 D CA -0.003 54.038 54.000 0.067 0.000 0.821 418 D CB 1.044 41.886 40.800 0.072 0.000 1.072 418 D HN 0.315 nan 8.370 nan 0.000 0.518 419 S N 0.576 116.343 115.700 0.113 0.000 2.566 419 S HA 0.323 4.794 4.470 0.000 0.000 0.324 419 S C -2.032 172.656 174.600 0.146 0.000 1.081 419 S CA -1.825 56.452 58.200 0.129 0.000 1.105 419 S CB 1.229 64.519 63.200 0.151 0.000 0.981 419 S HN -0.254 nan 8.310 nan 0.000 0.464 420 P HA -0.094 nan 4.420 nan 0.000 0.215 420 P C 0.853 178.251 177.300 0.163 0.000 1.153 420 P CA 1.066 64.236 63.100 0.118 0.000 0.853 420 P CB 0.133 31.866 31.700 0.054 0.000 0.788 421 D N -0.379 120.091 120.400 0.117 0.000 2.123 421 D HA -0.163 4.477 4.640 0.000 0.000 0.196 421 D C 1.343 177.701 176.300 0.097 0.000 0.992 421 D CA 1.236 55.285 54.000 0.083 0.000 0.833 421 D CB -0.586 40.247 40.800 0.055 0.000 0.954 421 D HN 0.202 nan 8.370 nan 0.000 0.455 422 D N 0.208 120.709 120.400 0.169 0.000 2.117 422 D HA -0.120 4.520 4.640 0.000 0.000 0.198 422 D C 1.836 178.275 176.300 0.233 0.000 0.982 422 D CA 0.317 54.466 54.000 0.247 0.000 0.828 422 D CB -0.629 40.350 40.800 0.299 0.000 0.967 422 D HN 0.177 nan 8.370 nan 0.000 0.464 423 F N 1.540 121.546 119.950 0.094 0.000 2.126 423 F HA -0.222 4.305 4.527 0.000 0.000 0.299 423 F C 2.136 177.968 175.800 0.054 0.000 1.096 423 F CA 1.097 59.141 58.000 0.074 0.000 1.255 423 F CB -0.205 38.827 39.000 0.054 0.000 0.997 423 F HN -0.211 nan 8.300 nan 0.000 0.479 424 V N -0.235 119.733 119.914 0.090 0.000 2.358 424 V HA -0.295 3.826 4.120 0.000 0.000 0.246 424 V C 2.303 178.340 176.094 -0.094 0.000 1.047 424 V CA 2.362 64.650 62.300 -0.019 0.000 1.035 424 V CB -1.164 30.699 31.823 0.066 0.000 0.658 424 V HN 0.422 nan 8.190 nan 0.000 0.452 425 T N -0.520 113.987 114.554 -0.078 0.000 2.708 425 T HA -0.199 4.151 4.350 0.000 0.000 0.266 425 T C 1.977 176.619 174.700 -0.096 0.000 1.037 425 T CA 2.023 64.037 62.100 -0.144 0.000 1.146 425 T CB -0.468 68.224 68.868 -0.293 0.000 0.865 425 T HN 0.525 nan 8.240 nan 0.000 0.435 426 T N 1.648 116.199 114.554 -0.006 0.000 2.624 426 T HA -0.197 4.153 4.350 0.000 0.000 0.268 426 T C 2.032 176.665 174.700 -0.112 0.000 1.041 426 T CA 1.634 63.730 62.100 -0.006 0.000 1.159 426 T CB -0.271 68.582 68.868 -0.025 0.000 0.863 426 T HN 0.332 nan 8.240 nan 0.000 0.434 427 R N 0.606 120.959 120.500 -0.245 0.000 2.091 427 R HA -0.142 4.198 4.340 0.000 0.000 0.238 427 R C 2.047 178.286 176.300 -0.102 0.000 1.136 427 R CA 1.966 57.924 56.100 -0.237 0.000 0.959 427 R CB -0.280 29.804 30.300 -0.361 0.000 0.856 427 R HN 0.333 nan 8.270 nan 0.000 0.437 428 D N 0.038 120.388 120.400 -0.083 0.000 2.097 428 D HA -0.128 4.512 4.640 0.000 0.000 0.195 428 D C 1.856 178.184 176.300 0.047 0.000 0.989 428 D CA 1.136 55.133 54.000 -0.005 0.000 0.827 428 D CB -0.008 40.770 40.800 -0.037 0.000 0.966 428 D HN 0.192 nan 8.370 nan 0.000 0.456 429 L N 0.264 121.445 121.223 -0.070 0.000 2.046 429 L HA -0.154 4.187 4.340 0.000 0.000 0.208 429 L C 2.427 179.349 176.870 0.085 0.000 1.077 429 L CA 1.139 55.972 54.840 -0.012 0.000 0.747 429 L CB -0.449 41.593 42.059 -0.028 0.000 0.896 429 L HN 0.022 nan 8.230 nan 0.000 0.432 430 A N -0.313 122.529 122.820 0.036 0.000 1.972 430 A HA -0.216 4.105 4.320 0.000 0.000 0.219 430 A C 2.125 179.733 177.584 0.040 0.000 1.169 430 A CA 1.806 53.860 52.037 0.029 0.000 0.635 430 A CB -0.561 18.436 19.000 -0.005 0.000 0.810 430 A HN 0.471 nan 8.150 nan 0.000 0.446 431 N N -0.659 118.073 118.700 0.053 0.000 2.207 431 N HA -0.024 4.716 4.740 0.000 0.000 0.182 431 N C 0.143 175.698 175.510 0.076 0.000 1.020 431 N CA 0.894 53.974 53.050 0.051 0.000 0.858 431 N CB 0.060 38.570 38.487 0.039 0.000 0.991 431 N HN 0.407 nan 8.380 nan 0.000 0.427 432 K N 0.574 121.072 120.400 0.163 0.000 3.163 432 K HA 0.226 4.547 4.320 0.000 0.000 0.186 432 K C -1.958 174.795 176.600 0.254 0.000 1.111 432 K CA -1.234 55.153 56.287 0.166 0.000 0.918 432 K CB 1.783 34.350 32.500 0.111 0.000 1.059 432 K HN 0.084 nan 8.250 nan 0.000 0.558 433 P HA -0.179 nan 4.420 nan 0.000 0.217 433 P C 0.550 177.901 177.300 0.085 0.000 1.150 433 P CA 1.353 64.529 63.100 0.127 0.000 0.832 433 P CB 0.454 32.161 31.700 0.013 0.000 0.787 434 E N -0.769 119.458 120.200 0.046 0.000 2.058 434 E HA -0.218 4.132 4.350 0.000 0.000 0.194 434 E C 2.185 178.798 176.600 0.023 0.000 0.997 434 E CA 1.161 57.571 56.400 0.016 0.000 0.801 434 E CB -1.201 28.505 29.700 0.011 0.000 0.746 434 E HN 0.288 nan 8.360 nan 0.000 0.450 435 Y N -0.331 119.901 120.300 -0.113 0.000 2.181 435 Y HA -0.250 4.300 4.550 -0.000 0.000 0.288 435 Y C 1.308 177.043 175.900 -0.275 0.000 1.146 435 Y CA 1.536 59.488 58.100 -0.247 0.000 1.164 435 Y CB -0.123 38.090 38.460 -0.412 0.000 0.982 435 Y HN 0.106 nan 8.280 nan 0.000 0.515 436 Y N -0.321 119.977 120.300 -0.003 0.000 2.466 436 Y HA 0.258 4.808 4.550 0.001 0.000 0.272 436 Y C 1.696 177.578 175.900 -0.030 0.000 1.169 436 Y CA 0.200 58.269 58.100 -0.053 0.000 1.285 436 Y CB 0.115 38.622 38.460 0.078 0.000 1.078 436 Y HN 0.187 nan 8.280 nan 0.000 0.523 437 G N 1.823 110.664 108.800 0.069 0.000 2.256 437 G HA2 -0.284 3.676 3.960 0.000 0.000 0.272 437 G HA3 -0.284 3.676 3.960 0.000 0.000 0.272 437 G C -0.072 174.870 174.900 0.071 0.000 1.076 437 G CA 0.533 45.660 45.100 0.044 0.000 0.882 437 G HN 0.522 nan 8.290 nan 0.000 0.497 438 I N -5.181 115.399 120.570 0.016 0.000 3.445 438 I HA 0.964 5.135 4.170 0.000 0.000 0.303 438 I C -0.411 175.404 176.117 -0.503 0.000 1.129 438 I CA -1.624 59.591 61.300 -0.141 0.000 0.989 438 I CB 1.569 39.669 38.000 0.167 0.000 1.314 438 I HN -0.106 nan 8.210 nan 0.000 0.488 439 E N 1.210 120.784 120.200 -1.043 0.000 2.191 439 E HA 0.252 4.603 4.350 0.000 0.000 0.274 439 E C -0.218 176.118 176.600 -0.440 0.000 0.948 439 E CA -0.641 55.218 56.400 -0.902 0.000 0.802 439 E CB 2.335 31.122 29.700 -1.521 0.000 1.137 439 E HN 0.587 nan 8.360 nan 0.000 0.397 440 K N 1.734 121.994 120.400 -0.234 0.000 2.152 440 K HA -0.170 4.150 4.320 0.000 0.000 0.206 440 K C 0.687 177.267 176.600 -0.033 0.000 1.048 440 K CA 1.335 57.571 56.287 -0.086 0.000 0.933 440 K CB 0.257 32.722 32.500 -0.058 0.000 0.721 440 K HN 0.383 nan 8.250 nan 0.000 0.447 441 D N -0.235 120.130 120.400 -0.059 0.000 2.144 441 D HA -0.180 4.460 4.640 0.000 0.000 0.199 441 D C 1.659 178.082 176.300 0.206 0.000 0.984 441 D CA 0.823 54.857 54.000 0.057 0.000 0.834 441 D CB -0.216 40.625 40.800 0.067 0.000 0.955 441 D HN 0.339 nan 8.370 nan 0.000 0.465 442 W N 1.417 122.724 121.300 0.011 0.000 2.350 442 W HA -0.031 4.629 4.660 0.000 0.000 0.289 442 W C 1.116 177.634 176.519 -0.002 0.000 1.215 442 W CA -0.020 57.327 57.345 0.003 0.000 1.236 442 W CB -1.101 28.363 29.460 0.007 0.000 1.130 442 W HN -0.213 nan 8.180 nan 0.000 0.541 443 V N 2.949 123.000 119.914 0.229 0.000 2.372 443 V HA 0.156 4.276 4.120 0.000 0.000 0.261 443 V C 0.057 176.203 176.094 0.087 0.000 1.055 443 V CA -0.566 61.812 62.300 0.130 0.000 0.930 443 V CB 0.418 32.303 31.823 0.104 0.000 1.031 443 V HN -0.032 nan 8.190 nan 0.000 0.479 444 Q N 4.574 124.416 119.800 0.070 0.000 2.262 444 Q HA 0.212 4.552 4.340 0.000 0.000 0.272 444 Q C 1.031 177.063 176.000 0.053 0.000 1.076 444 Q CA 1.023 56.861 55.803 0.058 0.000 0.905 444 Q CB 1.226 29.992 28.738 0.046 0.000 1.182 444 Q HN 0.962 nan 8.270 nan 0.000 0.390 445 T N -0.646 113.940 114.554 0.052 0.000 3.001 445 T HA 0.193 4.543 4.350 0.000 0.000 0.251 445 T C -0.230 174.511 174.700 0.068 0.000 1.040 445 T CA -0.257 61.874 62.100 0.052 0.000 0.985 445 T CB 0.222 69.112 68.868 0.038 0.000 1.011 445 T HN 0.404 nan 8.240 nan 0.000 0.509 446 D N 1.884 122.322 120.400 0.063 0.000 2.336 446 D HA 0.417 5.057 4.640 0.000 0.000 0.249 446 D C -0.622 175.722 176.300 0.072 0.000 1.213 446 D CA -0.237 53.801 54.000 0.065 0.000 0.870 446 D CB 0.491 41.322 40.800 0.052 0.000 1.076 446 D HN 0.430 nan 8.370 nan 0.000 0.483 447 I N 3.021 123.643 120.570 0.087 0.000 2.330 447 I HA 0.178 4.348 4.170 0.000 0.000 0.289 447 I C 0.096 176.259 176.117 0.077 0.000 1.001 447 I CA -1.158 60.199 61.300 0.095 0.000 1.193 447 I CB 1.395 39.475 38.000 0.134 0.000 1.345 447 I HN 0.076 nan 8.210 nan 0.000 0.461 448 V N 4.703 124.658 119.914 0.068 0.000 2.465 448 V HA 0.519 4.639 4.120 0.000 0.000 0.279 448 V C -2.431 173.696 176.094 0.055 0.000 1.045 448 V CA -2.231 60.101 62.300 0.055 0.000 0.938 448 V CB 0.355 32.205 31.823 0.045 0.000 0.986 448 V HN 0.481 nan 8.190 nan 0.000 0.467 449 P HA 0.283 nan 4.420 nan 0.000 0.268 449 P C 0.283 177.604 177.300 0.035 0.000 1.204 449 P CA -0.108 63.017 63.100 0.041 0.000 0.768 449 P CB 0.714 32.437 31.700 0.038 0.000 0.842 450 I N 1.870 122.466 120.570 0.044 0.000 3.300 450 I HA 0.089 4.259 4.170 0.000 0.000 0.279 450 I C 0.528 176.663 176.117 0.031 0.000 1.172 450 I CA 0.802 62.127 61.300 0.041 0.000 1.431 450 I CB -0.018 38.043 38.000 0.102 0.000 1.240 450 I HN 0.044 nan 8.210 nan 0.000 0.453 451 V N 0.980 120.920 119.914 0.043 0.000 2.531 451 V HA 0.309 4.429 4.120 0.000 0.000 0.301 451 V C -0.687 175.435 176.094 0.047 0.000 1.034 451 V CA -0.788 61.538 62.300 0.044 0.000 0.865 451 V CB 1.961 33.807 31.823 0.038 0.000 0.995 451 V HN 0.255 nan 8.190 nan 0.000 0.424 452 H N 2.905 121.963 119.070 -0.020 0.000 2.527 452 H HA 0.667 5.224 4.556 0.001 0.000 0.321 452 H C 0.185 175.492 175.328 -0.036 0.000 1.087 452 H CA 0.258 56.289 56.048 -0.028 0.000 1.337 452 H CB 1.243 30.983 29.762 -0.037 0.000 1.440 452 H HN 0.859 nan 8.280 nan 0.000 0.490 453 T N 1.535 115.926 114.554 -0.271 0.000 2.893 453 T HA 0.218 4.568 4.350 0.000 0.000 0.291 453 T C 0.719 175.287 174.700 -0.221 0.000 1.028 453 T CA -0.990 61.026 62.100 -0.140 0.000 0.995 453 T CB 1.885 70.683 68.868 -0.118 0.000 1.051 453 T HN 0.667 nan 8.240 nan 0.000 0.470 454 E N 1.324 121.460 120.200 -0.107 0.000 2.017 454 E HA -0.146 4.204 4.350 0.000 0.000 0.193 454 E C 1.766 178.210 176.600 -0.261 0.000 0.997 454 E CA 1.104 57.440 56.400 -0.107 0.000 0.804 454 E CB -0.087 29.558 29.700 -0.092 0.000 0.757 454 E HN 0.737 nan 8.360 nan 0.000 0.448 455 K N -0.267 119.880 120.400 -0.423 0.000 2.148 455 K HA -0.123 4.197 4.320 0.000 0.000 0.204 455 K C 1.015 177.127 176.600 -0.813 0.000 1.050 455 K CA 1.107 56.996 56.287 -0.664 0.000 0.942 455 K CB 0.141 32.048 32.500 -0.988 0.000 0.724 455 K HN 0.100 nan 8.250 nan 0.000 0.446 456 Y N -1.005 119.006 120.300 -0.482 0.000 2.527 456 Y HA 0.310 4.860 4.550 0.001 0.000 0.247 456 Y C 0.875 176.397 175.900 -0.630 0.000 1.138 456 Y CA -0.139 57.484 58.100 -0.795 0.000 1.228 456 Y CB 0.785 38.980 38.460 -0.441 0.000 1.252 456 Y HN 0.215 nan 8.280 nan 0.000 0.531 457 G N 0.843 109.396 108.800 -0.412 0.000 2.525 457 G HA2 -0.319 3.642 3.960 0.000 0.000 0.248 457 G HA3 -0.319 3.642 3.960 0.000 0.000 0.248 457 G C 0.277 174.916 174.900 -0.435 0.000 1.238 457 G CA 0.413 45.257 45.100 -0.427 0.000 0.926 457 G HN 0.191 nan 8.290 nan 0.000 0.574 458 D N 0.714 120.965 120.400 -0.247 0.000 2.301 458 D HA 0.172 4.812 4.640 0.000 0.000 0.206 458 D C 1.195 177.465 176.300 -0.049 0.000 0.979 458 D CA 1.058 54.982 54.000 -0.127 0.000 0.874 458 D CB 0.172 40.965 40.800 -0.012 0.000 0.968 458 D HN 0.423 nan 8.370 nan 0.000 0.510 459 K N 0.639 121.018 120.400 -0.035 0.000 2.679 459 K HA 0.182 4.502 4.320 0.000 0.000 0.188 459 K C 0.754 177.339 176.600 -0.026 0.000 1.055 459 K CA -0.174 56.103 56.287 -0.016 0.000 1.006 459 K CB 1.017 33.514 32.500 -0.006 0.000 1.317 459 K HN 0.076 nan 8.250 nan 0.000 0.584 460 C N -0.827 118.464 119.300 -0.015 0.000 2.419 460 C HA -0.034 4.426 4.460 0.000 0.000 0.281 460 C C 2.401 177.349 174.990 -0.070 0.000 1.336 460 C CA 0.882 59.900 59.018 -0.000 0.000 1.770 460 C CB -0.692 27.079 27.740 0.052 0.000 1.929 460 C HN 0.697 nan 8.230 nan 0.000 0.509 461 A N 1.080 123.835 122.820 -0.107 0.000 1.873 461 A HA -0.157 4.164 4.320 0.000 0.000 0.215 461 A C 2.319 179.632 177.584 -0.452 0.000 1.186 461 A CA 1.794 53.716 52.037 -0.191 0.000 0.616 461 A CB -0.893 18.046 19.000 -0.102 0.000 0.823 461 A HN 0.751 nan 8.150 nan 0.000 0.442 462 E N -1.269 118.573 120.200 -0.596 0.000 2.085 462 E HA -0.223 4.128 4.350 0.000 0.000 0.194 462 E C 1.755 178.147 176.600 -0.348 0.000 0.994 462 E CA 1.468 57.392 56.400 -0.793 0.000 0.801 462 E CB -0.275 29.153 29.700 -0.454 0.000 0.743 462 E HN 0.618 nan 8.360 nan 0.000 0.453 463 F N 0.788 120.572 119.950 -0.276 0.000 2.113 463 F HA -0.131 4.397 4.527 0.001 0.000 0.297 463 F C 1.864 177.548 175.800 -0.194 0.000 1.103 463 F CA 1.307 59.205 58.000 -0.170 0.000 1.248 463 F CB -0.052 38.894 39.000 -0.090 0.000 0.999 463 F HN -0.003 nan 8.300 nan 0.000 0.475 464 L N -0.681 120.486 121.223 -0.094 0.000 2.093 464 L HA -0.176 4.164 4.340 0.000 0.000 0.208 464 L C 2.298 179.053 176.870 -0.192 0.000 1.085 464 L CA 0.628 55.356 54.840 -0.187 0.000 0.755 464 L CB -0.671 41.255 42.059 -0.221 0.000 0.904 464 L HN 0.010 nan 8.230 nan 0.000 0.435 465 V N 0.010 119.813 119.914 -0.184 0.000 2.407 465 V HA -0.236 3.884 4.120 0.000 0.000 0.248 465 V C 2.152 178.186 176.094 -0.100 0.000 1.055 465 V CA 1.610 63.857 62.300 -0.089 0.000 1.049 465 V CB -0.556 31.273 31.823 0.010 0.000 0.662 465 V HN 0.490 nan 8.190 nan 0.000 0.455 466 N N -0.135 118.448 118.700 -0.194 0.000 2.251 466 N HA -0.109 4.631 4.740 0.000 0.000 0.181 466 N C 1.667 177.015 175.510 -0.270 0.000 1.019 466 N CA 1.454 54.384 53.050 -0.200 0.000 0.862 466 N CB -0.180 38.181 38.487 -0.210 0.000 0.992 466 N HN 0.509 nan 8.380 nan 0.000 0.429 467 D N 0.471 120.601 120.400 -0.450 0.000 2.123 467 D HA 0.039 4.680 4.640 0.000 0.000 0.200 467 D C 1.466 177.649 176.300 -0.194 0.000 0.976 467 D CA 0.615 54.372 54.000 -0.405 0.000 0.831 467 D CB 0.129 40.554 40.800 -0.626 0.000 0.974 467 D HN 0.129 nan 8.370 nan 0.000 0.469 468 L N 0.112 121.239 121.223 -0.159 0.000 2.612 468 L HA 0.188 4.529 4.340 0.000 0.000 0.230 468 L C 0.142 176.977 176.870 -0.058 0.000 1.140 468 L CA 0.002 54.794 54.840 -0.080 0.000 0.896 468 L CB -0.294 41.729 42.059 -0.060 0.000 1.065 468 L HN -0.029 nan 8.230 nan 0.000 0.447 469 K N 1.112 121.470 120.400 -0.070 0.000 3.451 469 K HA -0.186 4.135 4.320 0.000 0.000 0.273 469 K C -0.359 176.232 176.600 -0.016 0.000 0.944 469 K CA 0.513 56.776 56.287 -0.040 0.000 0.734 469 K CB -1.729 30.751 32.500 -0.033 0.000 1.437 469 K HN 0.323 nan 8.250 nan 0.000 0.454 470 I N 1.550 122.117 120.570 -0.005 0.000 2.322 470 I HA -0.012 4.158 4.170 0.000 0.000 0.292 470 I C 1.547 177.687 176.117 0.038 0.000 1.060 470 I CA -0.015 61.297 61.300 0.020 0.000 1.309 470 I CB 0.968 38.987 38.000 0.033 0.000 1.415 470 I HN 0.249 nan 8.210 nan 0.000 0.492 471 Q N 2.619 122.434 119.800 0.025 0.000 2.339 471 Q HA 0.180 4.520 4.340 0.000 0.000 0.205 471 Q C 0.535 176.548 176.000 0.022 0.000 0.925 471 Q CA 0.380 56.196 55.803 0.022 0.000 0.898 471 Q CB 0.686 29.430 28.738 0.010 0.000 1.013 471 Q HN 0.707 nan 8.270 nan 0.000 0.504 472 S N -1.231 114.481 115.700 0.021 0.000 2.656 472 S HA 0.330 4.801 4.470 0.000 0.000 0.273 472 S C -2.630 171.980 174.600 0.017 0.000 1.168 472 S CA -1.335 56.874 58.200 0.015 0.000 0.817 472 S CB 1.274 64.480 63.200 0.010 0.000 1.146 472 S HN -0.165 nan 8.310 nan 0.000 0.475 473 P HA 0.309 nan 4.420 nan 0.000 0.253 473 P C -0.089 177.218 177.300 0.011 0.000 1.459 473 P CA 0.119 63.223 63.100 0.007 0.000 0.908 473 P CB -0.187 31.506 31.700 -0.011 0.000 1.470 474 K N -0.017 120.391 120.400 0.013 0.000 2.350 474 K HA 0.051 4.371 4.320 0.000 0.000 0.196 474 K C 0.086 176.692 176.600 0.010 0.000 1.084 474 K CA 0.226 56.520 56.287 0.012 0.000 0.967 474 K CB 0.151 32.658 32.500 0.012 0.000 0.950 474 K HN 0.152 nan 8.250 nan 0.000 0.512 475 D N 1.033 121.440 120.400 0.010 0.000 2.416 475 D HA 0.011 4.651 4.640 0.000 0.000 0.240 475 D C 0.257 176.563 176.300 0.010 0.000 1.250 475 D CA 0.105 54.111 54.000 0.009 0.000 0.967 475 D CB 1.393 42.198 40.800 0.007 0.000 1.059 475 D HN -0.259 nan 8.370 nan 0.000 0.512 476 S N 1.187 116.893 115.700 0.009 0.000 2.496 476 S HA -0.025 4.446 4.470 0.000 0.000 0.224 476 S C 1.766 176.372 174.600 0.009 0.000 0.996 476 S CA -0.104 58.101 58.200 0.009 0.000 0.927 476 S CB 0.135 63.340 63.200 0.008 0.000 0.774 476 S HN 0.399 nan 8.310 nan 0.000 0.524 477 V N 1.818 121.737 119.914 0.008 0.000 2.244 477 V HA -0.130 3.990 4.120 0.000 0.000 0.244 477 V C 2.552 178.651 176.094 0.008 0.000 1.042 477 V CA 1.399 63.704 62.300 0.008 0.000 1.006 477 V CB -0.542 31.285 31.823 0.007 0.000 0.641 477 V HN 0.421 nan 8.190 nan 0.000 0.446 478 Q N -0.510 119.294 119.800 0.007 0.000 2.226 478 Q HA -0.095 4.246 4.340 0.000 0.000 0.204 478 Q C 2.227 178.230 176.000 0.006 0.000 0.975 478 Q CA 1.329 57.134 55.803 0.004 0.000 0.866 478 Q CB -0.301 28.437 28.738 -0.001 0.000 0.915 478 Q HN 0.553 nan 8.270 nan 0.000 0.440 479 L N -0.148 121.082 121.223 0.012 0.000 2.109 479 L HA -0.109 4.231 4.340 0.000 0.000 0.207 479 L C 2.339 179.220 176.870 0.018 0.000 1.086 479 L CA 0.926 55.777 54.840 0.018 0.000 0.760 479 L CB -0.385 41.688 42.059 0.023 0.000 0.910 479 L HN 0.119 nan 8.230 nan 0.000 0.437 480 A N -0.251 122.578 122.820 0.015 0.000 1.930 480 A HA -0.226 4.094 4.320 0.000 0.000 0.217 480 A C 2.015 179.609 177.584 0.017 0.000 1.175 480 A CA 1.804 53.850 52.037 0.014 0.000 0.627 480 A CB -0.596 18.409 19.000 0.009 0.000 0.815 480 A HN 0.426 nan 8.150 nan 0.000 0.443 481 N N 0.491 119.201 118.700 0.017 0.000 2.120 481 N HA -0.096 4.644 4.740 0.000 0.000 0.188 481 N C 1.734 177.258 175.510 0.024 0.000 1.024 481 N CA 1.805 54.868 53.050 0.022 0.000 0.852 481 N CB -0.379 38.120 38.487 0.019 0.000 1.003 481 N HN 0.369 nan 8.380 nan 0.000 0.424 482 A N 0.674 123.501 122.820 0.011 0.000 1.897 482 A HA -0.115 4.205 4.320 0.000 0.000 0.215 482 A C 2.118 179.713 177.584 0.017 0.000 1.181 482 A CA 1.686 53.719 52.037 -0.007 0.000 0.620 482 A CB -0.603 18.385 19.000 -0.021 0.000 0.821 482 A HN 0.467 nan 8.150 nan 0.000 0.443 483 K N -0.200 120.222 120.400 0.036 0.000 2.063 483 K HA -0.251 4.070 4.320 0.000 0.000 0.208 483 K C 1.871 178.525 176.600 0.089 0.000 1.048 483 K CA 1.982 58.306 56.287 0.061 0.000 0.928 483 K CB -0.151 32.377 32.500 0.046 0.000 0.713 483 K HN 0.329 nan 8.250 nan 0.000 0.442 484 E N 0.879 121.121 120.200 0.070 0.000 2.015 484 E HA -0.099 4.251 4.350 0.000 0.000 0.191 484 E C 1.960 178.653 176.600 0.155 0.000 0.991 484 E CA 1.485 57.939 56.400 0.090 0.000 0.802 484 E CB -0.284 29.450 29.700 0.057 0.000 0.759 484 E HN 0.384 nan 8.360 nan 0.000 0.447 485 L N -0.110 121.191 121.223 0.130 0.000 2.079 485 L HA -0.173 4.168 4.340 0.000 0.000 0.210 485 L C 2.405 179.411 176.870 0.226 0.000 1.081 485 L CA 1.222 56.172 54.840 0.183 0.000 0.752 485 L CB -0.489 41.654 42.059 0.140 0.000 0.896 485 L HN 0.176 nan 8.230 nan 0.000 0.433 486 A N -1.047 121.856 122.820 0.139 0.000 1.929 486 A HA -0.244 4.076 4.320 0.000 0.000 0.216 486 A C 2.169 179.865 177.584 0.187 0.000 1.176 486 A CA 1.144 53.262 52.037 0.134 0.000 0.628 486 A CB -0.751 18.288 19.000 0.065 0.000 0.816 486 A HN 0.439 nan 8.150 nan 0.000 0.444 487 Y N 0.662 121.017 120.300 0.092 0.000 2.200 487 Y HA -0.179 4.372 4.550 0.001 0.000 0.290 487 Y C 2.258 178.239 175.900 0.136 0.000 1.137 487 Y CA 2.027 60.176 58.100 0.082 0.000 1.163 487 Y CB 0.081 38.560 38.460 0.032 0.000 0.988 487 Y HN 0.108 nan 8.280 nan 0.000 0.518 488 K N 0.293 120.909 120.400 0.360 0.000 1.985 488 K HA -0.155 4.165 4.320 0.000 0.000 0.210 488 K C 1.952 178.756 176.600 0.340 0.000 1.047 488 K CA 1.544 58.064 56.287 0.389 0.000 0.932 488 K CB -0.540 32.164 32.500 0.340 0.000 0.716 488 K HN 0.369 nan 8.250 nan 0.000 0.439 489 E N 0.196 120.556 120.200 0.267 0.000 2.077 489 E HA -0.107 4.243 4.350 0.000 0.000 0.193 489 E C 2.111 178.782 176.600 0.119 0.000 0.989 489 E CA 1.182 57.692 56.400 0.184 0.000 0.800 489 E CB -0.367 29.439 29.700 0.176 0.000 0.746 489 E HN 0.442 nan 8.360 nan 0.000 0.452 490 G N 0.745 109.606 108.800 0.101 0.000 2.491 490 G HA2 -0.299 3.662 3.960 0.000 0.000 0.218 490 G HA3 -0.299 3.662 3.960 0.000 0.000 0.218 490 G C 1.514 176.393 174.900 -0.036 0.000 1.180 490 G CA 0.867 45.980 45.100 0.021 0.000 0.774 490 G HN 0.280 nan 8.290 nan 0.000 0.562 491 F N 0.097 119.885 119.950 -0.271 0.000 2.113 491 F HA 0.033 4.560 4.527 0.000 0.000 0.297 491 F C 2.450 178.045 175.800 -0.342 0.000 1.103 491 F CA 1.236 58.987 58.000 -0.415 0.000 1.248 491 F CB -0.107 38.477 39.000 -0.692 0.000 0.999 491 F HN 0.168 nan 8.300 nan 0.000 0.475 492 Y N -0.443 119.827 120.300 -0.050 0.000 2.347 492 Y HA 0.068 4.618 4.550 0.000 0.000 0.294 492 Y C 1.671 177.497 175.900 -0.124 0.000 1.117 492 Y CA 1.028 59.056 58.100 -0.120 0.000 1.184 492 Y CB -0.392 38.095 38.460 0.044 0.000 1.047 492 Y HN 0.037 nan 8.280 nan 0.000 0.546 493 N N -0.347 118.393 118.700 0.066 0.000 2.235 493 N HA 0.167 4.907 4.740 0.000 0.000 0.231 493 N C 0.319 175.821 175.510 -0.013 0.000 1.177 493 N CA 0.220 53.277 53.050 0.011 0.000 0.874 493 N CB 0.854 39.341 38.487 -0.000 0.000 1.097 493 N HN 0.125 nan 8.380 nan 0.000 0.518 494 G N -0.044 108.731 108.800 -0.042 0.000 2.395 494 G HA2 0.434 4.394 3.960 0.000 0.000 0.283 494 G HA3 0.434 4.394 3.960 0.000 0.000 0.283 494 G C -0.417 174.463 174.900 -0.032 0.000 1.178 494 G CA 0.124 45.208 45.100 -0.028 0.000 0.837 494 G HN -0.094 nan 8.290 nan 0.000 0.518 495 T N 3.850 118.412 114.554 0.013 0.000 2.824 495 T HA 0.347 4.698 4.350 0.000 0.000 0.282 495 T C 0.387 175.096 174.700 0.015 0.000 0.993 495 T CA -0.645 61.456 62.100 0.002 0.000 0.967 495 T CB 1.331 70.197 68.868 -0.003 0.000 0.960 495 T HN 0.309 nan 8.240 nan 0.000 0.441 496 M N 3.614 123.213 119.600 -0.001 0.000 2.252 496 M HA 0.159 4.639 4.480 0.000 0.000 0.348 496 M C 0.750 177.030 176.300 -0.034 0.000 1.334 496 M CA 0.009 55.303 55.300 -0.010 0.000 1.071 496 M CB -0.199 32.401 32.600 0.001 0.000 1.763 496 M HN 0.609 nan 8.290 nan 0.000 0.452 497 L N 3.519 124.714 121.223 -0.048 0.000 2.640 497 L HA 0.396 4.736 4.340 0.000 0.000 0.230 497 L C 0.368 177.167 176.870 -0.117 0.000 1.123 497 L CA 0.131 54.938 54.840 -0.055 0.000 0.900 497 L CB 0.276 42.330 42.059 -0.009 0.000 1.146 497 L HN 0.601 nan 8.230 nan 0.000 0.484 498 I N -0.930 119.512 120.570 -0.212 0.000 2.918 498 I HA 0.676 4.846 4.170 0.000 0.000 0.301 498 I C -0.030 175.747 176.117 -0.568 0.000 1.312 498 I CA -0.116 60.977 61.300 -0.344 0.000 1.007 498 I CB 2.049 39.837 38.000 -0.353 0.000 1.281 498 I HN 0.087 nan 8.210 nan 0.000 0.440 499 G N 4.755 113.244 108.800 -0.519 0.000 2.660 499 G HA2 -0.232 3.729 3.960 0.000 0.000 0.247 499 G HA3 -0.232 3.729 3.960 0.000 0.000 0.247 499 G C 0.217 174.941 174.900 -0.293 0.000 1.328 499 G CA 0.189 44.992 45.100 -0.494 0.000 0.884 499 G HN 0.973 nan 8.290 nan 0.000 0.531 500 K N -1.065 119.156 120.400 -0.299 0.000 2.113 500 K HA -0.086 4.234 4.320 0.000 0.000 0.208 500 K C 1.347 177.609 176.600 -0.562 0.000 1.047 500 K CA 2.283 58.264 56.287 -0.509 0.000 0.928 500 K CB -0.219 31.806 32.500 -0.791 0.000 0.716 500 K HN 0.515 nan 8.250 nan 0.000 0.446 501 Y N 0.824 121.106 120.300 -0.030 0.000 2.720 501 Y HA 0.220 4.770 4.550 0.000 0.000 0.277 501 Y C -0.258 175.606 175.900 -0.059 0.000 1.144 501 Y CA -0.623 57.462 58.100 -0.025 0.000 1.221 501 Y CB 0.108 38.577 38.460 0.015 0.000 1.163 501 Y HN -0.136 nan 8.280 nan 0.000 0.537 502 K N 1.189 121.572 120.400 -0.029 0.000 2.473 502 K HA 0.157 4.477 4.320 0.000 0.000 0.277 502 K C 1.212 177.795 176.600 -0.028 0.000 1.052 502 K CA 1.489 57.739 56.287 -0.061 0.000 1.114 502 K CB -0.259 32.176 32.500 -0.109 0.000 0.869 502 K HN 0.681 nan 8.250 nan 0.000 0.481 503 G N 3.233 112.018 108.800 -0.026 0.000 2.213 503 G HA2 -0.201 3.760 3.960 0.000 0.000 0.226 503 G HA3 -0.201 3.760 3.960 0.000 0.000 0.226 503 G C -0.437 174.454 174.900 -0.015 0.000 0.992 503 G CA 0.090 45.173 45.100 -0.028 0.000 0.632 503 G HN 0.698 nan 8.290 nan 0.000 0.511 504 D N 1.506 121.912 120.400 0.009 0.000 2.304 504 D HA 0.485 5.125 4.640 0.000 0.000 0.247 504 D C 0.754 177.034 176.300 -0.032 0.000 1.089 504 D CA -0.253 53.747 54.000 -0.000 0.000 0.910 504 D CB 0.696 41.515 40.800 0.031 0.000 1.199 504 D HN 0.022 nan 8.370 nan 0.000 0.426 505 K N 1.156 121.520 120.400 -0.061 0.000 2.489 505 K HA 0.014 4.334 4.320 0.000 0.000 0.278 505 K C 1.012 177.528 176.600 -0.139 0.000 1.000 505 K CA -0.049 56.178 56.287 -0.100 0.000 1.012 505 K CB 0.762 33.191 32.500 -0.119 0.000 0.903 505 K HN 0.182 nan 8.250 nan 0.000 0.485 506 V N 2.606 122.418 119.914 -0.169 0.000 2.332 506 V HA -0.271 3.849 4.120 0.000 0.000 0.248 506 V C 2.397 178.294 176.094 -0.329 0.000 1.055 506 V CA 2.019 64.204 62.300 -0.192 0.000 1.038 506 V CB -0.453 31.266 31.823 -0.174 0.000 0.651 506 V HN 0.829 nan 8.190 nan 0.000 0.450 507 E N -0.236 119.625 120.200 -0.564 0.000 2.130 507 E HA -0.285 4.065 4.350 0.000 0.000 0.196 507 E C 1.770 178.174 176.600 -0.327 0.000 0.998 507 E CA 1.760 57.706 56.400 -0.756 0.000 0.806 507 E CB -0.023 29.261 29.700 -0.694 0.000 0.738 507 E HN 0.655 nan 8.360 nan 0.000 0.459 508 D N -0.861 119.403 120.400 -0.226 0.000 2.216 508 D HA -0.004 4.636 4.640 0.000 0.000 0.208 508 D C 1.677 177.872 176.300 -0.176 0.000 0.960 508 D CA 0.944 54.852 54.000 -0.153 0.000 0.861 508 D CB 0.017 40.747 40.800 -0.116 0.000 0.985 508 D HN 0.229 nan 8.370 nan 0.000 0.493 509 A N 1.155 123.869 122.820 -0.176 0.000 1.970 509 A HA -0.117 4.203 4.320 0.000 0.000 0.216 509 A C 2.063 179.535 177.584 -0.186 0.000 1.170 509 A CA 1.028 52.928 52.037 -0.229 0.000 0.645 509 A CB -0.244 18.709 19.000 -0.079 0.000 0.816 509 A HN 0.065 nan 8.150 nan 0.000 0.447 510 K N 0.109 120.452 120.400 -0.094 0.000 2.009 510 K HA -0.130 4.191 4.320 0.000 0.000 0.210 510 K C -0.827 175.751 176.600 -0.036 0.000 1.049 510 K CA 1.819 58.094 56.287 -0.020 0.000 0.929 510 K CB -0.705 31.835 32.500 0.066 0.000 0.714 510 K HN 0.385 nan 8.250 nan 0.000 0.440 511 P HA -0.134 nan 4.420 nan 0.000 0.221 511 P C 0.371 177.622 177.300 -0.082 0.000 1.150 511 P CA 1.437 64.508 63.100 -0.048 0.000 0.800 511 P CB 0.062 31.740 31.700 -0.037 0.000 0.787 512 K N -0.308 119.982 120.400 -0.184 0.000 2.062 512 K HA -0.019 4.301 4.320 0.000 0.000 0.205 512 K C 2.130 178.664 176.600 -0.111 0.000 1.051 512 K CA 0.917 57.047 56.287 -0.263 0.000 0.941 512 K CB -0.629 31.442 32.500 -0.714 0.000 0.719 512 K HN -0.041 nan 8.250 nan 0.000 0.440 513 V N 2.086 121.957 119.914 -0.071 0.000 2.358 513 V HA -0.254 3.866 4.120 0.000 0.000 0.246 513 V C 2.366 178.506 176.094 0.078 0.000 1.047 513 V CA 1.634 64.038 62.300 0.173 0.000 1.035 513 V CB -0.373 31.580 31.823 0.217 0.000 0.658 513 V HN 0.325 nan 8.190 nan 0.000 0.452 514 K N -0.129 120.277 120.400 0.008 0.000 2.009 514 K HA -0.306 4.014 4.320 0.000 0.000 0.210 514 K C 2.317 178.910 176.600 -0.011 0.000 1.049 514 K CA 2.118 58.392 56.287 -0.022 0.000 0.929 514 K CB -0.192 32.293 32.500 -0.024 0.000 0.714 514 K HN 0.327 nan 8.250 nan 0.000 0.440 515 Q N 1.261 121.067 119.800 0.010 0.000 2.096 515 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 515 Q C 1.444 177.473 176.000 0.049 0.000 0.982 515 Q CA 2.203 58.022 55.803 0.026 0.000 0.850 515 Q CB -0.335 28.420 28.738 0.029 0.000 0.901 515 Q HN 0.377 nan 8.270 nan 0.000 0.422 516 D N -0.442 120.016 120.400 0.097 0.000 2.092 516 D HA -0.164 4.476 4.640 0.000 0.000 0.193 516 D C 1.907 178.238 176.300 0.052 0.000 0.994 516 D CA 1.195 55.279 54.000 0.140 0.000 0.828 516 D CB -0.305 40.672 40.800 0.295 0.000 0.963 516 D HN 0.279 nan 8.370 nan 0.000 0.450 517 L N 0.254 121.440 121.223 -0.062 0.000 2.042 517 L HA -0.154 4.186 4.340 0.000 0.000 0.210 517 L C 2.500 179.313 176.870 -0.095 0.000 1.076 517 L CA 0.740 55.458 54.840 -0.204 0.000 0.749 517 L CB -0.283 41.579 42.059 -0.327 0.000 0.893 517 L HN 0.039 nan 8.230 nan 0.000 0.432 518 I N -0.409 120.136 120.570 -0.042 0.000 2.202 518 I HA -0.275 3.895 4.170 0.000 0.000 0.242 518 I C 2.066 178.194 176.117 0.018 0.000 1.091 518 I CA 1.152 62.453 61.300 0.002 0.000 1.368 518 I CB -0.349 37.663 38.000 0.020 0.000 1.058 518 I HN 0.226 nan 8.210 nan 0.000 0.410 519 D N 0.865 121.280 120.400 0.025 0.000 2.149 519 D HA -0.199 4.441 4.640 0.000 0.000 0.198 519 D C 1.882 178.203 176.300 0.035 0.000 0.990 519 D CA 1.308 55.330 54.000 0.037 0.000 0.839 519 D CB -0.213 40.618 40.800 0.052 0.000 0.948 519 D HN 0.418 nan 8.370 nan 0.000 0.460 520 E N -0.707 119.512 120.200 0.030 0.000 2.502 520 E HA 0.207 4.558 4.350 0.000 0.000 0.194 520 E C 1.070 177.681 176.600 0.018 0.000 1.062 520 E CA 0.313 56.734 56.400 0.035 0.000 0.867 520 E CB 0.287 30.018 29.700 0.053 0.000 0.888 520 E HN 0.267 nan 8.360 nan 0.000 0.510 521 G N 1.208 110.012 108.800 0.006 0.000 2.160 521 G HA2 -0.292 3.668 3.960 0.000 0.000 0.251 521 G HA3 -0.292 3.668 3.960 0.000 0.000 0.251 521 G C 0.675 175.553 174.900 -0.036 0.000 1.008 521 G CA 0.334 45.436 45.100 0.004 0.000 0.724 521 G HN 0.294 nan 8.290 nan 0.000 0.514 522 L N -0.915 120.266 121.223 -0.069 0.000 2.513 522 L HA 0.628 4.968 4.340 0.000 0.000 0.222 522 L C 1.439 178.214 176.870 -0.159 0.000 1.096 522 L CA 0.976 55.737 54.840 -0.132 0.000 0.857 522 L CB 0.059 42.010 42.059 -0.181 0.000 1.026 522 L HN 0.619 nan 8.230 nan 0.000 0.469 523 A N -0.137 122.624 122.820 -0.099 0.000 2.588 523 A HA 0.781 5.102 4.320 0.000 0.000 0.290 523 A C -1.616 176.005 177.584 0.061 0.000 1.136 523 A CA -0.436 51.528 52.037 -0.121 0.000 0.681 523 A CB 1.417 20.289 19.000 -0.214 0.000 1.282 523 A HN 0.081 nan 8.150 nan 0.000 0.421 524 F N -2.155 117.742 119.950 -0.089 0.000 2.713 524 F HA 0.705 5.232 4.527 0.000 0.000 0.311 524 F C -1.080 174.727 175.800 0.011 0.000 1.141 524 F CA -1.225 56.751 58.000 -0.040 0.000 0.939 524 F CB 0.809 39.785 39.000 -0.041 0.000 1.325 524 F HN 0.406 nan 8.300 nan 0.000 0.453 525 V N 2.239 122.264 119.914 0.185 0.000 2.732 525 V HA 0.418 4.538 4.120 0.000 0.000 0.297 525 V C -1.123 175.148 176.094 0.296 0.000 1.060 525 V CA -0.297 62.082 62.300 0.132 0.000 1.038 525 V CB 1.193 33.075 31.823 0.098 0.000 1.003 525 V HN 0.893 nan 8.190 nan 0.000 0.481 526 Y N 4.690 125.028 120.300 0.062 0.000 2.390 526 Y HA 0.519 5.069 4.550 0.000 0.000 0.324 526 Y C -0.857 175.110 175.900 0.110 0.000 1.151 526 Y CA -1.034 57.128 58.100 0.103 0.000 1.053 526 Y CB 1.216 39.745 38.460 0.115 0.000 1.277 526 Y HN 0.664 nan 8.280 nan 0.000 0.432 527 N N 4.452 123.023 118.700 -0.216 0.000 2.518 527 N HA 0.557 5.297 4.740 0.000 0.000 0.284 527 N C -1.078 174.243 175.510 -0.314 0.000 1.230 527 N CA -0.855 52.039 53.050 -0.260 0.000 0.941 527 N CB 1.949 40.383 38.487 -0.088 0.000 1.219 527 N HN 0.828 nan 8.380 nan 0.000 0.560 528 E N 0.000 120.087 120.200 -0.189 0.000 2.725 528 E HA 0.000 4.350 4.350 0.000 0.000 0.291 528 E CA 0.000 56.327 56.400 -0.121 0.000 0.976 528 E CB 0.000 29.630 29.700 -0.118 0.000 0.812 528 E HN 0.000 nan 8.360 nan 0.000 0.440