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 2zv7_1_A DATA FIRST_RESID 238 DATA SEQUENCE PAWEIPRESI KLVKKLGAGQ FGEVWMGYYN NSTKVAVKTL KPGTMSVQAF DATA SEQUENCE LEEANLMKTL QHDKLVRLYA VVTKEEPIYI ITEFMAKGSL LDFLKSDEGG DATA SEQUENCE KVLLPKLIDF SAQIAEGMAY IERKNYIHRD LRAANVLVSE SLMCKIADFG DATA SEQUENCE LARVIXXXXX XXREGAKFPI KWTAPEAINF GCFTIKSNVW SFGILLYEIV DATA SEQUENCE TYGKIPYPGR TNADVMSALS QGYRMPRMEN CPDELYDIMK MCWKEKAEER DATA SEQUENCE PTFDYLQSVL DDFY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 238 P HA 0.000 nan 4.420 nan 0.000 0.216 238 P C 0.000 177.326 177.300 0.044 0.000 1.155 238 P CA 0.000 63.169 63.100 0.116 0.000 0.800 238 P CB 0.000 31.861 31.700 0.269 0.000 0.726 239 A N -0.522 122.260 122.820 -0.063 0.000 3.033 239 A HA 0.381 4.713 4.320 0.021 0.000 0.250 239 A C -0.309 177.002 177.584 -0.455 0.000 1.633 239 A CA 0.137 52.039 52.037 -0.224 0.000 1.290 239 A CB -1.413 17.411 19.000 -0.294 0.000 1.048 239 A HN 0.524 nan 8.150 nan 0.000 0.648 240 W N -1.230 120.062 121.300 -0.013 0.000 2.199 240 W HA 0.255 4.926 4.660 0.019 0.000 0.264 240 W C 0.530 177.035 176.519 -0.022 0.000 0.923 240 W CA -0.277 57.056 57.345 -0.020 0.000 1.221 240 W CB 0.581 30.029 29.460 -0.021 0.000 0.974 240 W HN 0.440 nan 8.180 nan 0.000 0.562 241 E N 2.805 123.105 120.200 0.167 0.000 2.289 241 E HA 0.380 4.743 4.350 0.021 0.000 0.278 241 E C -0.218 176.416 176.600 0.056 0.000 1.032 241 E CA -0.105 56.357 56.400 0.103 0.000 0.854 241 E CB 0.365 30.112 29.700 0.079 0.000 1.046 241 E HN 0.237 nan 8.360 nan 0.000 0.409 242 I N 1.116 121.718 120.570 0.053 0.000 2.785 242 I HA 0.670 4.853 4.170 0.021 0.000 0.302 242 I C -2.458 173.712 176.117 0.088 0.000 1.069 242 I CA -3.058 58.276 61.300 0.056 0.000 1.045 242 I CB 2.081 40.068 38.000 -0.021 0.000 1.236 242 I HN 0.316 nan 8.210 nan 0.000 0.429 243 P HA 0.210 nan 4.420 nan 0.000 0.271 243 P C 0.214 177.587 177.300 0.122 0.000 1.218 243 P CA -0.400 62.756 63.100 0.093 0.000 0.780 243 P CB 0.814 32.565 31.700 0.084 0.000 0.901 244 R N 1.640 122.194 120.500 0.089 0.000 2.170 244 R HA -0.215 4.138 4.340 0.021 0.000 0.242 244 R C 1.076 177.459 176.300 0.138 0.000 1.145 244 R CA 1.672 57.841 56.100 0.116 0.000 0.984 244 R CB -0.076 30.249 30.300 0.041 0.000 0.869 244 R HN 0.443 nan 8.270 nan 0.000 0.455 245 E N -0.268 119.994 120.200 0.103 0.000 2.274 245 E HA -0.083 4.280 4.350 0.021 0.000 0.194 245 E C 1.341 178.000 176.600 0.098 0.000 0.996 245 E CA 1.271 57.721 56.400 0.083 0.000 0.840 245 E CB 0.195 29.926 29.700 0.052 0.000 0.772 245 E HN 0.345 nan 8.360 nan 0.000 0.491 246 S N 0.125 115.919 115.700 0.156 0.000 2.763 246 S HA 0.185 4.668 4.470 0.021 0.000 0.237 246 S C 0.400 175.182 174.600 0.302 0.000 0.966 246 S CA -0.242 58.065 58.200 0.179 0.000 1.017 246 S CB -0.045 63.342 63.200 0.311 0.000 0.780 246 S HN -0.021 nan 8.310 nan 0.000 0.476 247 I N 1.480 122.186 120.570 0.227 0.000 2.586 247 I HA 0.388 4.571 4.170 0.021 0.000 0.288 247 I C -0.901 175.291 176.117 0.125 0.000 1.147 247 I CA -0.326 61.103 61.300 0.216 0.000 1.047 247 I CB 2.341 40.475 38.000 0.223 0.000 1.244 247 I HN 0.155 nan 8.210 nan 0.000 0.429 248 K N 6.835 127.304 120.400 0.115 0.000 2.358 248 K HA 0.612 4.945 4.320 0.021 0.000 0.260 248 K C -0.878 175.752 176.600 0.051 0.000 0.956 248 K CA -0.671 55.663 56.287 0.078 0.000 0.834 248 K CB 2.512 35.077 32.500 0.109 0.000 1.102 248 K HN 0.434 nan 8.250 nan 0.000 0.431 249 L N 3.844 125.034 121.223 -0.055 0.000 2.281 249 L HA 0.178 4.530 4.340 0.021 0.000 0.285 249 L C 0.836 177.792 176.870 0.144 0.000 1.074 249 L CA -0.391 54.401 54.840 -0.080 0.000 0.817 249 L CB 1.068 42.756 42.059 -0.618 0.000 1.168 249 L HN 0.535 nan 8.230 nan 0.000 0.434 250 V N 2.020 122.148 119.914 0.357 0.000 2.721 250 V HA 0.127 4.260 4.120 0.021 0.000 0.236 250 V C 0.453 176.788 176.094 0.402 0.000 1.116 250 V CA 0.487 62.985 62.300 0.330 0.000 1.148 250 V CB 0.203 32.159 31.823 0.220 0.000 0.886 250 V HN 0.646 nan 8.190 nan 0.000 0.490 251 K N 1.402 121.960 120.400 0.262 0.000 2.397 251 K HA 0.360 4.693 4.320 0.021 0.000 0.253 251 K C -0.618 175.636 176.600 -0.578 0.000 0.932 251 K CA -0.608 55.624 56.287 -0.091 0.000 0.795 251 K CB 1.828 34.299 32.500 -0.049 0.000 1.159 251 K HN 0.106 nan 8.250 nan 0.000 0.424 252 K N 4.952 124.645 120.400 -1.179 0.000 2.322 252 K HA 0.132 4.465 4.320 0.021 0.000 0.283 252 K C 0.195 176.414 176.600 -0.636 0.000 1.042 252 K CA -0.063 55.315 56.287 -1.515 0.000 0.958 252 K CB 0.597 32.321 32.500 -1.293 0.000 0.984 252 K HN 0.647 nan 8.250 nan 0.000 0.473 253 L N 2.666 123.606 121.223 -0.471 0.000 2.556 253 L HA 0.312 4.665 4.340 0.021 0.000 0.226 253 L C 0.684 177.468 176.870 -0.144 0.000 1.089 253 L CA 0.038 54.758 54.840 -0.201 0.000 0.864 253 L CB 0.846 42.856 42.059 -0.082 0.000 1.067 253 L HN 0.925 nan 8.230 nan 0.000 0.477 254 G N -0.375 108.326 108.800 -0.164 0.000 2.308 254 G HA2 0.460 4.432 3.960 0.021 0.000 0.288 254 G HA3 0.460 4.432 3.960 0.021 0.000 0.288 254 G C -1.128 173.750 174.900 -0.036 0.000 1.722 254 G CA -0.192 44.859 45.100 -0.082 0.000 0.924 254 G HN 0.042 nan 8.290 nan 0.000 0.732 255 A N 0.269 123.079 122.820 -0.016 0.000 2.951 255 A HA 1.140 5.473 4.320 0.021 0.000 0.239 255 A C 1.000 178.595 177.584 0.018 0.000 1.623 255 A CA 0.215 52.267 52.037 0.024 0.000 0.868 255 A CB 1.026 20.041 19.000 0.025 0.000 1.712 255 A HN 2.761 nan 8.150 nan 0.000 0.558 256 G N -5.105 103.698 108.800 0.005 0.000 2.352 256 G HA2 0.528 4.501 3.960 0.021 0.000 0.283 256 G HA3 0.528 4.501 3.960 0.021 0.000 0.283 256 G C 0.344 175.195 174.900 -0.081 0.000 1.308 256 G CA 0.871 45.946 45.100 -0.042 0.000 0.892 256 G HN 1.330 nan 8.290 nan 0.000 0.504 257 Q N -1.160 118.513 119.800 -0.212 0.000 2.083 257 Q HA 0.242 4.595 4.340 0.021 0.000 0.198 257 Q C 2.391 178.280 176.000 -0.185 0.000 0.969 257 Q CA 2.404 58.042 55.803 -0.275 0.000 0.838 257 Q CB -0.589 27.862 28.738 -0.478 0.000 0.900 257 Q HN 0.725 nan 8.270 nan 0.000 0.436 258 F N -0.287 119.669 119.950 0.009 0.000 2.325 258 F HA 0.404 4.943 4.527 0.021 0.000 0.299 258 F C 1.602 177.393 175.800 -0.015 0.000 1.090 258 F CA 0.850 58.856 58.000 0.010 0.000 1.392 258 F CB -0.022 39.007 39.000 0.048 0.000 1.053 258 F HN 0.566 nan 8.300 nan 0.000 0.521 259 G N -0.915 107.982 108.800 0.162 0.000 2.356 259 G HA2 0.165 4.138 3.960 0.021 0.000 0.266 259 G HA3 0.165 4.138 3.960 0.021 0.000 0.266 259 G C -1.362 173.621 174.900 0.138 0.000 1.312 259 G CA -0.992 44.171 45.100 0.105 0.000 0.922 259 G HN 0.009 nan 8.290 nan 0.000 0.480 260 E N -1.382 118.924 120.200 0.178 0.000 2.249 260 E HA 0.657 5.020 4.350 0.021 0.000 0.263 260 E C -0.983 175.777 176.600 0.266 0.000 0.950 260 E CA -0.913 55.624 56.400 0.229 0.000 0.827 260 E CB 2.788 32.710 29.700 0.370 0.000 1.220 260 E HN 0.372 nan 8.360 nan 0.000 0.411 261 V N 1.422 121.457 119.914 0.202 0.000 2.588 261 V HA 0.412 4.545 4.120 0.021 0.000 0.304 261 V C -1.272 174.900 176.094 0.130 0.000 1.042 261 V CA -0.879 61.534 62.300 0.187 0.000 0.877 261 V CB 0.933 32.813 31.823 0.095 0.000 0.996 261 V HN 0.621 nan 8.190 nan 0.000 0.425 262 W N 3.588 124.899 121.300 0.017 0.000 2.864 262 W HA 0.692 5.364 4.660 0.020 0.000 0.343 262 W C -0.131 176.402 176.519 0.024 0.000 1.109 262 W CA -0.746 56.601 57.345 0.002 0.000 1.192 262 W CB 2.000 31.423 29.460 -0.061 0.000 1.426 262 W HN 0.337 nan 8.180 nan 0.000 0.529 263 M N 2.962 122.697 119.600 0.225 0.000 2.188 263 M HA 0.626 5.118 4.480 0.021 0.000 0.357 263 M C -0.177 176.107 176.300 -0.026 0.000 1.204 263 M CA 0.410 55.739 55.300 0.048 0.000 1.095 263 M CB 0.333 32.880 32.600 -0.087 0.000 1.604 263 M HN 0.671 nan 8.290 nan 0.000 0.464 264 G N 3.794 112.469 108.800 -0.209 0.000 2.911 264 G HA2 0.663 4.635 3.960 0.021 0.000 0.299 264 G HA3 0.663 4.635 3.960 0.021 0.000 0.299 264 G C -2.323 172.275 174.900 -0.504 0.000 1.283 264 G CA -0.367 44.612 45.100 -0.202 0.000 0.805 264 G HN 0.609 nan 8.290 nan 0.000 0.548 265 Y N -1.069 119.253 120.300 0.038 0.000 2.457 265 Y HA 0.462 5.023 4.550 0.019 0.000 0.343 265 Y C -1.300 174.676 175.900 0.126 0.000 0.994 265 Y CA -0.780 57.351 58.100 0.052 0.000 1.031 265 Y CB 2.431 40.891 38.460 0.001 0.000 1.246 265 Y HN 0.582 nan 8.280 nan 0.000 0.449 266 Y N 4.613 125.007 120.300 0.158 0.000 2.404 266 Y HA 0.338 4.900 4.550 0.019 0.000 0.344 266 Y C 0.147 176.097 175.900 0.082 0.000 0.970 266 Y CA -1.114 57.049 58.100 0.105 0.000 1.180 266 Y CB 0.201 38.706 38.460 0.076 0.000 1.138 266 Y HN 0.783 nan 8.280 nan 0.000 0.510 267 N N 5.590 124.050 118.700 -0.399 0.000 2.758 267 N HA -0.297 4.455 4.740 0.021 0.000 0.248 267 N C 0.198 175.593 175.510 -0.191 0.000 1.076 267 N CA 1.231 54.031 53.050 -0.416 0.000 0.696 267 N CB -1.154 36.900 38.487 -0.721 0.000 0.979 267 N HN 0.988 nan 8.380 nan 0.000 0.550 268 N N -2.858 115.796 118.700 -0.077 0.000 2.282 268 N HA -0.302 4.451 4.740 0.021 0.000 0.222 268 N C 0.951 176.386 175.510 -0.125 0.000 0.937 268 N CA 2.365 55.336 53.050 -0.131 0.000 2.775 268 N CB -1.471 36.922 38.487 -0.156 0.000 0.817 268 N HN 0.460 nan 8.380 nan 0.000 0.463 269 S N 0.279 115.943 115.700 -0.060 0.000 2.362 269 S HA 0.008 4.490 4.470 0.021 0.000 0.221 269 S C 0.884 175.544 174.600 0.100 0.000 1.032 269 S CA 1.239 59.427 58.200 -0.019 0.000 0.973 269 S CB -0.005 63.169 63.200 -0.043 0.000 0.849 269 S HN 0.479 nan 8.310 nan 0.000 0.465 270 T N 2.813 117.452 114.554 0.142 0.000 2.771 270 T HA 0.309 4.672 4.350 0.021 0.000 0.291 270 T C -0.303 174.544 174.700 0.245 0.000 0.954 270 T CA -0.438 61.759 62.100 0.161 0.000 1.045 270 T CB 1.255 70.159 68.868 0.060 0.000 0.917 270 T HN 0.115 nan 8.240 nan 0.000 0.484 271 K N 3.332 123.828 120.400 0.159 0.000 2.349 271 K HA 0.402 4.735 4.320 0.021 0.000 0.288 271 K C -0.027 176.559 176.600 -0.023 0.000 1.058 271 K CA -0.456 55.727 56.287 -0.173 0.000 0.953 271 K CB 0.178 32.547 32.500 -0.218 0.000 0.997 271 K HN 0.538 nan 8.250 nan 0.000 0.477 272 V N 0.236 120.084 119.914 -0.110 0.000 3.155 272 V HA 0.894 5.027 4.120 0.021 0.000 0.313 272 V C -0.899 175.278 176.094 0.138 0.000 1.162 272 V CA -1.123 61.263 62.300 0.144 0.000 1.048 272 V CB 1.659 33.617 31.823 0.225 0.000 1.092 272 V HN 0.758 nan 8.190 nan 0.000 0.447 273 A N 0.991 123.939 122.820 0.212 0.000 2.331 273 A HA 0.838 5.170 4.320 0.021 0.000 0.320 273 A C -0.770 176.886 177.584 0.120 0.000 1.138 273 A CA -0.646 51.519 52.037 0.214 0.000 0.790 273 A CB 1.498 20.617 19.000 0.198 0.000 1.206 273 A HN 1.296 nan 8.150 nan 0.000 0.470 274 V N 3.137 123.119 119.914 0.113 0.000 2.357 274 V HA 0.335 4.468 4.120 0.021 0.000 0.284 274 V C 0.196 176.364 176.094 0.122 0.000 1.018 274 V CA -0.587 61.737 62.300 0.040 0.000 0.841 274 V CB 1.384 33.103 31.823 -0.173 0.000 0.991 274 V HN 0.877 nan 8.190 nan 0.000 0.437 275 K N 3.280 123.783 120.400 0.171 0.000 2.253 275 K HA 0.459 4.792 4.320 0.021 0.000 0.277 275 K C -0.354 176.489 176.600 0.404 0.000 1.053 275 K CA -0.264 56.192 56.287 0.282 0.000 0.892 275 K CB 0.822 33.490 32.500 0.280 0.000 1.102 275 K HN 0.732 nan 8.250 nan 0.000 0.469 276 T N 4.671 119.413 114.554 0.314 0.000 2.767 276 T HA 0.187 4.550 4.350 0.021 0.000 0.288 276 T C -0.474 174.228 174.700 0.003 0.000 0.963 276 T CA -0.684 61.571 62.100 0.258 0.000 1.019 276 T CB 0.838 69.843 68.868 0.230 0.000 0.923 276 T HN 0.429 nan 8.240 nan 0.000 0.468 277 L N 3.707 124.723 121.223 -0.345 0.000 2.315 277 L HA 0.392 4.745 4.340 0.021 0.000 0.283 277 L C 0.338 177.050 176.870 -0.263 0.000 1.089 277 L CA -0.261 54.163 54.840 -0.694 0.000 0.833 277 L CB 0.298 41.608 42.059 -1.249 0.000 1.170 277 L HN 0.508 nan 8.230 nan 0.000 0.442 278 K N 7.966 128.278 120.400 -0.147 0.000 2.338 278 K HA 0.321 4.653 4.320 0.021 0.000 0.290 278 K C -2.264 174.290 176.600 -0.077 0.000 1.069 278 K CA -1.585 54.664 56.287 -0.063 0.000 0.941 278 K CB 0.488 32.983 32.500 -0.009 0.000 1.023 278 K HN 0.464 nan 8.250 nan 0.000 0.477 279 P HA 0.036 nan 4.420 nan 0.000 0.268 279 P C 0.516 177.796 177.300 -0.034 0.000 1.205 279 P CA 0.552 63.615 63.100 -0.063 0.000 0.771 279 P CB 1.173 32.841 31.700 -0.054 0.000 0.858 280 G N 1.865 110.650 108.800 -0.025 0.000 2.345 280 G HA2 -0.299 3.674 3.960 0.021 0.000 0.218 280 G HA3 -0.299 3.674 3.960 0.021 0.000 0.218 280 G C 1.164 176.069 174.900 0.008 0.000 1.058 280 G CA 0.551 45.647 45.100 -0.008 0.000 0.632 280 G HN 0.483 nan 8.290 nan 0.000 0.508 281 T N 2.155 116.718 114.554 0.015 0.000 2.520 281 T HA 0.153 4.515 4.350 0.021 0.000 0.258 281 T C 1.636 176.384 174.700 0.080 0.000 1.125 281 T CA 1.542 63.679 62.100 0.061 0.000 1.206 281 T CB -0.164 68.765 68.868 0.102 0.000 0.864 281 T HN 0.448 nan 8.240 nan 0.000 0.400 282 M N 0.593 120.235 119.600 0.071 0.000 2.513 282 M HA 0.403 4.895 4.480 0.021 0.000 0.291 282 M C 0.590 176.909 176.300 0.032 0.000 1.190 282 M CA -0.530 54.804 55.300 0.058 0.000 0.960 282 M CB 1.216 33.857 32.600 0.069 0.000 1.517 282 M HN 0.161 nan 8.290 nan 0.000 0.499 283 S N -0.256 115.465 115.700 0.035 0.000 2.624 283 S HA 0.194 4.677 4.470 0.021 0.000 0.263 283 S C 0.887 175.526 174.600 0.064 0.000 1.287 283 S CA -0.754 57.466 58.200 0.033 0.000 0.990 283 S CB 0.931 64.145 63.200 0.023 0.000 0.950 283 S HN 0.464 nan 8.310 nan 0.000 0.561 284 V N 2.927 122.874 119.914 0.056 0.000 2.591 284 V HA -0.090 4.043 4.120 0.021 0.000 0.249 284 V C 2.618 178.772 176.094 0.100 0.000 1.053 284 V CA 1.883 64.240 62.300 0.095 0.000 1.068 284 V CB -0.882 30.975 31.823 0.055 0.000 0.689 284 V HN 0.931 nan 8.190 nan 0.000 0.462 285 Q N 0.430 120.260 119.800 0.050 0.000 2.084 285 Q HA -0.218 4.135 4.340 0.021 0.000 0.202 285 Q C 2.216 178.222 176.000 0.010 0.000 0.978 285 Q CA 2.140 57.956 55.803 0.021 0.000 0.844 285 Q CB -0.194 28.547 28.738 0.006 0.000 0.898 285 Q HN 0.609 nan 8.270 nan 0.000 0.426 286 A N 0.131 122.965 122.820 0.024 0.000 1.929 286 A HA -0.132 4.201 4.320 0.021 0.000 0.216 286 A C 1.790 179.379 177.584 0.009 0.000 1.176 286 A CA 0.951 52.986 52.037 -0.003 0.000 0.628 286 A CB -0.828 18.167 19.000 -0.008 0.000 0.816 286 A HN 0.590 nan 8.150 nan 0.000 0.444 287 F N 0.496 120.401 119.950 -0.075 0.000 2.171 287 F HA -0.044 4.496 4.527 0.022 0.000 0.300 287 F C 1.635 177.396 175.800 -0.065 0.000 1.090 287 F CA 1.392 59.349 58.000 -0.073 0.000 1.293 287 F CB -0.133 38.845 39.000 -0.037 0.000 1.013 287 F HN 0.115 nan 8.300 nan 0.000 0.486 288 L N -0.254 120.895 121.223 -0.123 0.000 2.492 288 L HA -0.035 4.317 4.340 0.021 0.000 0.223 288 L C 2.073 178.816 176.870 -0.211 0.000 1.132 288 L CA 0.480 55.193 54.840 -0.212 0.000 0.850 288 L CB -0.500 41.518 42.059 -0.068 0.000 0.966 288 L HN 0.061 nan 8.230 nan 0.000 0.454 289 E N 0.766 120.866 120.200 -0.165 0.000 2.118 289 E HA -0.276 4.087 4.350 0.021 0.000 0.195 289 E C 1.982 178.475 176.600 -0.178 0.000 0.992 289 E CA 1.280 57.593 56.400 -0.145 0.000 0.804 289 E CB 0.107 29.742 29.700 -0.109 0.000 0.741 289 E HN 0.406 nan 8.360 nan 0.000 0.458 290 E N -0.460 119.607 120.200 -0.221 0.000 2.023 290 E HA -0.253 4.110 4.350 0.021 0.000 0.196 290 E C 1.980 178.442 176.600 -0.230 0.000 1.003 290 E CA 1.233 57.518 56.400 -0.192 0.000 0.809 290 E CB -0.248 29.313 29.700 -0.230 0.000 0.755 290 E HN 0.303 nan 8.360 nan 0.000 0.449 291 A N 1.070 123.709 122.820 -0.301 0.000 1.908 291 A HA -0.244 4.089 4.320 0.021 0.000 0.218 291 A C 1.926 179.279 177.584 -0.385 0.000 1.181 291 A CA 1.870 53.702 52.037 -0.342 0.000 0.627 291 A CB -0.831 17.970 19.000 -0.331 0.000 0.818 291 A HN 0.302 nan 8.150 nan 0.000 0.445 292 N N -0.276 118.241 118.700 -0.305 0.000 2.094 292 N HA -0.143 4.610 4.740 0.021 0.000 0.191 292 N C 1.359 176.709 175.510 -0.267 0.000 1.023 292 N CA 1.419 54.307 53.050 -0.269 0.000 0.857 292 N CB -0.432 37.952 38.487 -0.172 0.000 1.013 292 N HN 0.357 nan 8.380 nan 0.000 0.426 293 L N 0.370 121.440 121.223 -0.255 0.000 2.056 293 L HA 0.050 4.403 4.340 0.021 0.000 0.207 293 L C 2.080 178.691 176.870 -0.432 0.000 1.078 293 L CA 1.193 55.862 54.840 -0.285 0.000 0.749 293 L CB -0.525 41.398 42.059 -0.227 0.000 0.901 293 L HN 0.240 nan 8.230 nan 0.000 0.433 294 M N -1.072 118.231 119.600 -0.495 0.000 2.358 294 M HA -0.220 4.273 4.480 0.021 0.000 0.264 294 M C 1.967 177.990 176.300 -0.461 0.000 1.064 294 M CA 1.306 56.264 55.300 -0.569 0.000 1.093 294 M CB -0.458 31.837 32.600 -0.508 0.000 1.401 294 M HN 0.196 nan 8.290 nan 0.000 0.440 295 K N -0.378 119.731 120.400 -0.485 0.000 2.209 295 K HA -0.082 4.251 4.320 0.021 0.000 0.204 295 K C 1.742 178.253 176.600 -0.149 0.000 1.048 295 K CA 1.459 57.500 56.287 -0.409 0.000 0.940 295 K CB -0.117 32.115 32.500 -0.447 0.000 0.729 295 K HN 0.340 nan 8.250 nan 0.000 0.451 296 T N 0.714 115.151 114.554 -0.194 0.000 3.033 296 T HA 0.143 4.506 4.350 0.021 0.000 0.248 296 T C 0.648 175.269 174.700 -0.132 0.000 1.040 296 T CA 0.194 62.219 62.100 -0.125 0.000 1.133 296 T CB 0.250 69.034 68.868 -0.140 0.000 0.895 296 T HN -0.006 nan 8.240 nan 0.000 0.465 297 L N 2.871 123.937 121.223 -0.262 0.000 2.302 297 L HA 0.409 4.762 4.340 0.021 0.000 0.285 297 L C -0.440 176.377 176.870 -0.088 0.000 1.090 297 L CA -0.198 54.556 54.840 -0.144 0.000 0.866 297 L CB 0.221 42.043 42.059 -0.395 0.000 1.244 297 L HN 0.104 nan 8.230 nan 0.000 0.435 298 Q N 3.228 123.046 119.800 0.031 0.000 2.309 298 Q HA 0.518 4.871 4.340 0.021 0.000 0.270 298 Q C -1.056 174.776 176.000 -0.280 0.000 1.023 298 Q CA -0.573 55.174 55.803 -0.094 0.000 0.758 298 Q CB 2.596 31.322 28.738 -0.020 0.000 1.247 298 Q HN 0.435 nan 8.270 nan 0.000 0.455 299 H N 0.989 119.810 119.070 -0.415 0.000 3.037 299 H HA 0.049 4.619 4.556 0.023 0.000 0.336 299 H C -0.542 174.640 175.328 -0.243 0.000 1.323 299 H CA -0.328 55.414 56.048 -0.511 0.000 1.159 299 H CB 2.234 31.422 29.762 -0.958 0.000 1.882 299 H HN 0.702 nan 8.280 nan 0.000 0.535 300 D N 0.603 120.689 120.400 -0.522 0.000 2.218 300 D HA -0.083 4.570 4.640 0.021 0.000 0.204 300 D C 0.777 177.080 176.300 0.006 0.000 0.976 300 D CA 1.055 54.921 54.000 -0.223 0.000 0.853 300 D CB 0.451 41.078 40.800 -0.288 0.000 0.939 300 D HN 0.164 nan 8.370 nan 0.000 0.481 301 K N -0.245 120.307 120.400 0.254 0.000 2.437 301 K HA 0.210 4.543 4.320 0.021 0.000 0.205 301 K C -0.697 175.979 176.600 0.127 0.000 1.026 301 K CA -0.169 56.225 56.287 0.177 0.000 1.153 301 K CB 0.717 33.324 32.500 0.178 0.000 0.863 301 K HN 0.152 nan 8.250 nan 0.000 0.502 302 L N 0.193 121.494 121.223 0.131 0.000 2.385 302 L HA 0.296 4.649 4.340 0.021 0.000 0.273 302 L C -0.276 176.657 176.870 0.105 0.000 0.990 302 L CA -0.823 54.119 54.840 0.171 0.000 0.821 302 L CB 2.054 44.222 42.059 0.181 0.000 1.279 302 L HN -0.263 nan 8.230 nan 0.000 0.412 303 V N 4.291 124.293 119.914 0.146 0.000 2.617 303 V HA 0.114 4.247 4.120 0.021 0.000 0.304 303 V C 0.662 176.743 176.094 -0.022 0.000 1.040 303 V CA -0.140 62.186 62.300 0.043 0.000 1.149 303 V CB 0.207 32.059 31.823 0.047 0.000 0.914 303 V HN 0.562 nan 8.190 nan 0.000 0.487 304 R N 3.188 123.614 120.500 -0.124 0.000 2.404 304 R HA 0.450 4.803 4.340 0.021 0.000 0.291 304 R C -0.545 175.587 176.300 -0.279 0.000 1.025 304 R CA -0.889 55.111 56.100 -0.166 0.000 0.991 304 R CB 1.611 31.849 30.300 -0.103 0.000 1.053 304 R HN 0.555 nan 8.270 nan 0.000 0.479 305 L N 2.702 123.815 121.223 -0.184 0.000 2.292 305 L HA 0.178 4.530 4.340 0.021 0.000 0.284 305 L C -0.076 176.880 176.870 0.143 0.000 1.065 305 L CA 0.200 54.951 54.840 -0.149 0.000 0.806 305 L CB 0.585 42.474 42.059 -0.282 0.000 1.175 305 L HN 0.501 nan 8.230 nan 0.000 0.431 306 Y N 4.247 124.636 120.300 0.149 0.000 2.441 306 Y HA 0.662 5.222 4.550 0.017 0.000 0.288 306 Y C 1.001 177.034 175.900 0.222 0.000 1.118 306 Y CA -0.004 58.196 58.100 0.167 0.000 1.215 306 Y CB -0.149 38.342 38.460 0.051 0.000 1.118 306 Y HN 0.735 nan 8.280 nan 0.000 0.547 307 A N -0.880 122.147 122.820 0.345 0.000 2.415 307 A HA 0.605 4.938 4.320 0.021 0.000 0.294 307 A C -1.739 175.944 177.584 0.165 0.000 1.019 307 A CA -0.205 51.998 52.037 0.277 0.000 0.603 307 A CB 0.215 19.238 19.000 0.037 0.000 1.382 307 A HN 0.170 nan 8.150 nan 0.000 0.483 308 V N -2.313 117.693 119.914 0.153 0.000 3.007 308 V HA 0.890 5.023 4.120 0.021 0.000 0.311 308 V C -0.829 175.339 176.094 0.123 0.000 1.120 308 V CA -0.869 61.506 62.300 0.125 0.000 0.980 308 V CB 1.581 33.452 31.823 0.080 0.000 1.033 308 V HN 1.221 nan 8.190 nan 0.000 0.429 309 V N 2.699 122.696 119.914 0.138 0.000 2.326 309 V HA 0.518 4.651 4.120 0.021 0.000 0.281 309 V C 0.991 177.090 176.094 0.009 0.000 1.015 309 V CA 0.596 62.934 62.300 0.063 0.000 0.823 309 V CB 0.800 32.642 31.823 0.032 0.000 1.009 309 V HN 1.202 nan 8.190 nan 0.000 0.436 310 T N 0.175 114.737 114.554 0.014 0.000 3.004 310 T HA 0.097 4.459 4.350 0.021 0.000 0.266 310 T C 1.418 176.112 174.700 -0.011 0.000 0.986 310 T CA 0.025 62.131 62.100 0.011 0.000 0.902 310 T CB 0.146 69.037 68.868 0.038 0.000 1.118 310 T HN 0.408 nan 8.240 nan 0.000 0.522 311 K N 1.318 121.708 120.400 -0.015 0.000 2.147 311 K HA 0.014 4.347 4.320 0.021 0.000 0.205 311 K C 0.352 176.932 176.600 -0.033 0.000 1.049 311 K CA 1.114 57.392 56.287 -0.015 0.000 0.936 311 K CB 0.144 32.639 32.500 -0.007 0.000 0.722 311 K HN 0.548 nan 8.250 nan 0.000 0.446 312 E N -1.235 118.927 120.200 -0.063 0.000 2.369 312 E HA 0.017 4.380 4.350 0.021 0.000 0.270 312 E C -0.182 176.356 176.600 -0.103 0.000 0.909 312 E CA -0.492 55.864 56.400 -0.074 0.000 0.775 312 E CB 1.744 31.399 29.700 -0.076 0.000 1.270 312 E HN 0.034 nan 8.360 nan 0.000 0.445 313 E N 1.422 121.571 120.200 -0.086 0.000 2.132 313 E HA -0.184 4.179 4.350 0.021 0.000 0.218 313 E C -1.522 175.004 176.600 -0.124 0.000 1.058 313 E CA 1.640 57.988 56.400 -0.086 0.000 0.882 313 E CB -1.011 28.650 29.700 -0.066 0.000 0.774 313 E HN 0.212 nan 8.360 nan 0.000 0.467 314 P HA 0.171 nan 4.420 nan 0.000 0.277 314 P C -0.900 176.171 177.300 -0.382 0.000 1.354 314 P CA 0.059 63.017 63.100 -0.237 0.000 0.891 314 P CB 0.414 31.968 31.700 -0.243 0.000 1.058 315 I N 4.713 125.154 120.570 -0.214 0.000 2.474 315 I HA 0.142 4.325 4.170 0.021 0.000 0.287 315 I C 0.209 176.390 176.117 0.106 0.000 1.048 315 I CA -0.052 61.191 61.300 -0.095 0.000 1.383 315 I CB 0.053 38.089 38.000 0.061 0.000 1.412 315 I HN 0.250 nan 8.210 nan 0.000 0.531 316 Y N 5.978 126.371 120.300 0.155 0.000 2.468 316 Y HA 0.602 5.166 4.550 0.023 0.000 0.342 316 Y C 0.024 176.042 175.900 0.198 0.000 1.021 316 Y CA -1.456 56.751 58.100 0.179 0.000 1.079 316 Y CB 1.273 39.790 38.460 0.095 0.000 1.226 316 Y HN 0.283 nan 8.280 nan 0.000 0.460 317 I N 4.636 125.420 120.570 0.357 0.000 2.382 317 I HA 0.320 4.503 4.170 0.021 0.000 0.285 317 I C -0.991 175.186 176.117 0.101 0.000 1.007 317 I CA -0.590 60.787 61.300 0.128 0.000 1.142 317 I CB 1.057 39.015 38.000 -0.070 0.000 1.289 317 I HN 0.368 nan 8.210 nan 0.000 0.453 318 I N 6.582 127.204 120.570 0.086 0.000 2.304 318 I HA 0.289 4.472 4.170 0.021 0.000 0.291 318 I C 0.597 176.724 176.117 0.018 0.000 1.018 318 I CA 0.186 61.537 61.300 0.085 0.000 1.260 318 I CB 1.366 39.440 38.000 0.124 0.000 1.390 318 I HN 0.567 nan 8.210 nan 0.000 0.475 319 T N 1.487 116.013 114.554 -0.048 0.000 2.888 319 T HA 0.566 4.929 4.350 0.021 0.000 0.288 319 T C -0.422 174.080 174.700 -0.329 0.000 1.063 319 T CA -1.095 60.859 62.100 -0.243 0.000 1.010 319 T CB 1.335 70.116 68.868 -0.145 0.000 1.214 319 T HN 0.567 nan 8.240 nan 0.000 0.533 320 E N 0.701 120.582 120.200 -0.531 0.000 2.384 320 E HA 0.268 4.630 4.350 0.021 0.000 0.266 320 E C -0.997 175.601 176.600 -0.002 0.000 1.012 320 E CA -0.814 55.416 56.400 -0.282 0.000 0.901 320 E CB 0.276 29.833 29.700 -0.238 0.000 0.967 320 E HN 0.506 nan 8.360 nan 0.000 0.435 321 F N 3.995 123.938 119.950 -0.012 0.000 2.456 321 F HA 0.197 4.733 4.527 0.016 0.000 0.358 321 F C -0.390 175.396 175.800 -0.024 0.000 1.095 321 F CA -0.497 57.493 58.000 -0.017 0.000 1.216 321 F CB 0.797 39.791 39.000 -0.009 0.000 1.125 321 F HN 0.421 nan 8.300 nan 0.000 0.549 322 M N 7.208 126.335 119.600 -0.789 0.000 2.046 322 M HA 0.304 4.797 4.480 0.021 0.000 0.309 322 M C 0.685 176.489 176.300 -0.827 0.000 0.935 322 M CA -0.490 54.459 55.300 -0.585 0.000 0.915 322 M CB 0.602 32.989 32.600 -0.354 0.000 1.474 322 M HN 0.782 nan 8.290 nan 0.000 0.415 323 A N 3.234 125.712 122.820 -0.569 0.000 1.969 323 A HA -0.054 4.279 4.320 0.021 0.000 0.218 323 A C 1.646 179.101 177.584 -0.214 0.000 1.169 323 A CA 1.390 53.220 52.037 -0.344 0.000 0.635 323 A CB 0.010 19.021 19.000 0.018 0.000 0.810 323 A HN 0.673 nan 8.150 nan 0.000 0.445 324 K N -0.455 119.805 120.400 -0.232 0.000 2.387 324 K HA 0.280 4.613 4.320 0.021 0.000 0.198 324 K C 1.041 177.572 176.600 -0.115 0.000 1.022 324 K CA 0.609 56.801 56.287 -0.158 0.000 1.128 324 K CB -0.281 31.991 32.500 -0.381 0.000 0.853 324 K HN 0.626 nan 8.250 nan 0.000 0.523 325 G N 1.827 110.516 108.800 -0.185 0.000 2.645 325 G HA2 -0.311 3.662 3.960 0.021 0.000 0.239 325 G HA3 -0.311 3.662 3.960 0.021 0.000 0.239 325 G C -0.083 174.739 174.900 -0.130 0.000 1.331 325 G CA -0.076 44.941 45.100 -0.139 0.000 0.890 325 G HN 0.365 nan 8.290 nan 0.000 0.572 326 S N -0.724 114.926 115.700 -0.083 0.000 2.584 326 S HA 0.370 4.852 4.470 0.021 0.000 0.270 326 S C 1.579 176.145 174.600 -0.057 0.000 1.346 326 S CA 0.424 58.575 58.200 -0.083 0.000 1.018 326 S CB 1.434 64.600 63.200 -0.058 0.000 0.899 326 S HN 1.905 nan 8.310 nan 0.000 0.542 327 L N 1.626 122.790 121.223 -0.099 0.000 2.083 327 L HA 0.017 4.370 4.340 0.021 0.000 0.209 327 L C 2.126 179.007 176.870 0.019 0.000 1.083 327 L CA 1.566 56.351 54.840 -0.092 0.000 0.752 327 L CB -1.148 40.802 42.059 -0.181 0.000 0.899 327 L HN 0.850 nan 8.230 nan 0.000 0.433 328 L N -0.370 120.860 121.223 0.012 0.000 1.970 328 L HA -0.245 4.107 4.340 0.021 0.000 0.212 328 L C 2.146 179.050 176.870 0.057 0.000 1.071 328 L CA 2.103 56.970 54.840 0.045 0.000 0.751 328 L CB -0.975 41.111 42.059 0.044 0.000 0.889 328 L HN 0.316 nan 8.230 nan 0.000 0.432 329 D N -1.122 119.309 120.400 0.051 0.000 2.123 329 D HA -0.253 4.400 4.640 0.021 0.000 0.196 329 D C 2.033 178.382 176.300 0.081 0.000 0.992 329 D CA 1.582 55.614 54.000 0.053 0.000 0.833 329 D CB -0.373 40.452 40.800 0.041 0.000 0.954 329 D HN 0.389 nan 8.370 nan 0.000 0.455 330 F N 1.278 121.207 119.950 -0.035 0.000 2.102 330 F HA -0.113 4.430 4.527 0.027 0.000 0.298 330 F C 2.163 177.984 175.800 0.035 0.000 1.105 330 F CA 1.101 59.090 58.000 -0.019 0.000 1.239 330 F CB -0.395 38.565 39.000 -0.067 0.000 0.991 330 F HN -0.119 nan 8.300 nan 0.000 0.474 331 L N 0.183 121.406 121.223 0.000 0.000 2.131 331 L HA -0.229 4.123 4.340 0.021 0.000 0.210 331 L C 2.268 179.138 176.870 0.001 0.000 1.092 331 L CA 1.485 56.335 54.840 0.017 0.000 0.759 331 L CB -0.641 41.490 42.059 0.121 0.000 0.903 331 L HN 0.099 nan 8.230 nan 0.000 0.435 332 K N -0.221 120.170 120.400 -0.015 0.000 2.365 332 K HA 0.017 4.349 4.320 0.021 0.000 0.197 332 K C 1.157 177.709 176.600 -0.079 0.000 1.042 332 K CA 0.376 56.649 56.287 -0.023 0.000 0.987 332 K CB 0.036 32.540 32.500 0.008 0.000 0.779 332 K HN 0.370 nan 8.250 nan 0.000 0.484 333 S N 1.043 116.666 115.700 -0.128 0.000 2.600 333 S HA 0.018 4.501 4.470 0.021 0.000 0.265 333 S C 0.464 174.962 174.600 -0.170 0.000 1.325 333 S CA -0.561 57.560 58.200 -0.132 0.000 1.002 333 S CB 0.968 64.097 63.200 -0.118 0.000 0.921 333 S HN -0.011 nan 8.310 nan 0.000 0.554 334 D N 0.634 120.962 120.400 -0.120 0.000 2.123 334 D HA -0.117 4.535 4.640 0.021 0.000 0.196 334 D C 1.771 177.988 176.300 -0.139 0.000 0.992 334 D CA 1.720 55.651 54.000 -0.116 0.000 0.833 334 D CB -0.276 40.481 40.800 -0.071 0.000 0.954 334 D HN 0.866 nan 8.370 nan 0.000 0.455 335 E N 0.270 120.387 120.200 -0.138 0.000 2.106 335 E HA -0.121 4.242 4.350 0.021 0.000 0.192 335 E C 2.163 178.593 176.600 -0.283 0.000 0.984 335 E CA 1.238 57.559 56.400 -0.131 0.000 0.806 335 E CB -0.256 29.428 29.700 -0.027 0.000 0.750 335 E HN 0.299 nan 8.360 nan 0.000 0.458 336 G N 0.268 108.731 108.800 -0.561 0.000 2.408 336 G HA2 -0.183 3.790 3.960 0.021 0.000 0.217 336 G HA3 -0.183 3.790 3.960 0.021 0.000 0.217 336 G C 1.540 176.291 174.900 -0.248 0.000 1.150 336 G CA 0.543 45.217 45.100 -0.710 0.000 0.776 336 G HN 0.404 nan 8.290 nan 0.000 0.542 337 G N 0.304 108.929 108.800 -0.290 0.000 2.559 337 G HA2 -0.069 3.903 3.960 0.021 0.000 0.216 337 G HA3 -0.069 3.903 3.960 0.021 0.000 0.216 337 G C 1.635 176.321 174.900 -0.356 0.000 1.126 337 G CA 0.657 45.483 45.100 -0.458 0.000 0.778 337 G HN 0.487 nan 8.290 nan 0.000 0.543 338 K N -0.447 119.847 120.400 -0.177 0.000 2.393 338 K HA 0.211 4.544 4.320 0.021 0.000 0.193 338 K C 0.432 177.028 176.600 -0.006 0.000 1.026 338 K CA -0.287 55.946 56.287 -0.090 0.000 1.064 338 K CB 0.945 33.410 32.500 -0.060 0.000 0.833 338 K HN 0.137 nan 8.250 nan 0.000 0.521 339 V N 2.843 122.792 119.914 0.059 0.000 2.439 339 V HA 0.104 4.236 4.120 0.021 0.000 0.271 339 V C 0.054 176.242 176.094 0.157 0.000 1.040 339 V CA -0.232 62.145 62.300 0.128 0.000 1.002 339 V CB 0.054 32.010 31.823 0.223 0.000 1.000 339 V HN 0.154 nan 8.190 nan 0.000 0.477 340 L N 4.957 126.220 121.223 0.066 0.000 2.482 340 L HA 0.202 4.555 4.340 0.021 0.000 0.242 340 L C 1.365 178.230 176.870 -0.009 0.000 1.210 340 L CA -0.390 54.480 54.840 0.049 0.000 0.819 340 L CB 0.753 42.815 42.059 0.004 0.000 1.203 340 L HN 0.688 nan 8.230 nan 0.000 0.495 341 L N 2.448 123.652 121.223 -0.031 0.000 2.043 341 L HA -0.107 4.245 4.340 0.021 0.000 0.212 341 L C -0.875 175.922 176.870 -0.122 0.000 1.075 341 L CA 2.059 56.850 54.840 -0.081 0.000 0.752 341 L CB -1.415 40.606 42.059 -0.063 0.000 0.891 341 L HN 0.459 nan 8.230 nan 0.000 0.432 342 P HA -0.246 nan 4.420 nan 0.000 0.216 342 P C 1.386 178.595 177.300 -0.152 0.000 1.154 342 P CA 1.734 64.752 63.100 -0.138 0.000 0.865 342 P CB 0.001 31.620 31.700 -0.134 0.000 0.789 343 K N -0.544 119.729 120.400 -0.213 0.000 2.305 343 K HA 0.078 4.411 4.320 0.021 0.000 0.199 343 K C 2.226 178.456 176.600 -0.617 0.000 1.047 343 K CA 0.432 56.471 56.287 -0.413 0.000 0.976 343 K CB -0.843 31.391 32.500 -0.443 0.000 0.765 343 K HN 0.051 nan 8.250 nan 0.000 0.474 344 L N 0.090 121.115 121.223 -0.330 0.000 2.027 344 L HA -0.141 4.212 4.340 0.021 0.000 0.206 344 L C 2.046 178.847 176.870 -0.115 0.000 1.074 344 L CA 1.300 56.042 54.840 -0.163 0.000 0.745 344 L CB -0.469 41.505 42.059 -0.143 0.000 0.898 344 L HN 0.132 nan 8.230 nan 0.000 0.433 345 I N -0.007 120.464 120.570 -0.164 0.000 2.264 345 I HA -0.311 3.872 4.170 0.021 0.000 0.248 345 I C 2.204 178.278 176.117 -0.073 0.000 1.111 345 I CA 1.449 62.648 61.300 -0.168 0.000 1.382 345 I CB -0.434 37.432 38.000 -0.223 0.000 1.060 345 I HN 0.293 nan 8.210 nan 0.000 0.418 346 D N 0.992 121.338 120.400 -0.090 0.000 2.087 346 D HA -0.232 4.421 4.640 0.021 0.000 0.192 346 D C 2.089 178.436 176.300 0.079 0.000 0.993 346 D CA 1.712 55.688 54.000 -0.041 0.000 0.828 346 D CB -0.097 40.630 40.800 -0.122 0.000 0.968 346 D HN 0.105 nan 8.370 nan 0.000 0.448 347 F N 0.942 120.897 119.950 0.008 0.000 2.063 347 F HA -0.251 4.285 4.527 0.015 0.000 0.298 347 F C 2.970 178.790 175.800 0.033 0.000 1.105 347 F CA 1.462 59.469 58.000 0.012 0.000 1.215 347 F CB -1.599 37.404 39.000 0.004 0.000 0.972 347 F HN 0.058 nan 8.300 nan 0.000 0.483 348 S N -0.273 115.563 115.700 0.227 0.000 2.370 348 S HA -0.158 4.325 4.470 0.021 0.000 0.226 348 S C 2.191 176.961 174.600 0.283 0.000 1.033 348 S CA 1.286 59.592 58.200 0.176 0.000 1.011 348 S CB -0.546 62.668 63.200 0.023 0.000 0.852 348 S HN 0.310 nan 8.310 nan 0.000 0.457 349 A N 0.456 123.381 122.820 0.176 0.000 2.014 349 A HA 0.036 4.369 4.320 0.021 0.000 0.218 349 A C 2.150 179.813 177.584 0.131 0.000 1.163 349 A CA 1.081 53.206 52.037 0.146 0.000 0.652 349 A CB -0.504 18.546 19.000 0.084 0.000 0.808 349 A HN 0.711 nan 8.150 nan 0.000 0.449 350 Q N -0.557 119.330 119.800 0.144 0.000 2.123 350 Q HA -0.036 4.317 4.340 0.021 0.000 0.199 350 Q C 1.897 177.956 176.000 0.098 0.000 0.966 350 Q CA 1.318 57.193 55.803 0.120 0.000 0.845 350 Q CB -0.224 28.596 28.738 0.137 0.000 0.907 350 Q HN 0.744 nan 8.270 nan 0.000 0.439 351 I N 0.574 121.231 120.570 0.144 0.000 2.252 351 I HA -0.215 3.968 4.170 0.021 0.000 0.245 351 I C 2.385 178.501 176.117 -0.002 0.000 1.102 351 I CA 0.852 62.225 61.300 0.122 0.000 1.385 351 I CB -0.341 37.821 38.000 0.270 0.000 1.064 351 I HN 0.107 nan 8.210 nan 0.000 0.414 352 A N 0.168 122.994 122.820 0.010 0.000 1.972 352 A HA -0.258 4.075 4.320 0.021 0.000 0.219 352 A C 2.306 179.808 177.584 -0.137 0.000 1.169 352 A CA 1.848 53.740 52.037 -0.241 0.000 0.635 352 A CB -0.579 18.335 19.000 -0.142 0.000 0.810 352 A HN 0.506 nan 8.150 nan 0.000 0.446 353 E N -0.612 119.560 120.200 -0.046 0.000 2.047 353 E HA -0.094 4.268 4.350 0.021 0.000 0.191 353 E C 2.138 178.658 176.600 -0.133 0.000 0.987 353 E CA 0.911 57.296 56.400 -0.024 0.000 0.799 353 E CB -0.399 29.337 29.700 0.061 0.000 0.752 353 E HN 0.506 nan 8.360 nan 0.000 0.449 354 G N 0.928 109.643 108.800 -0.142 0.000 2.422 354 G HA2 -0.239 3.734 3.960 0.021 0.000 0.218 354 G HA3 -0.239 3.734 3.960 0.021 0.000 0.218 354 G C 1.498 176.259 174.900 -0.231 0.000 1.146 354 G CA 0.787 45.760 45.100 -0.212 0.000 0.769 354 G HN 0.169 nan 8.290 nan 0.000 0.547 355 M N 1.143 120.513 119.600 -0.384 0.000 2.175 355 M HA 0.107 4.600 4.480 0.021 0.000 0.264 355 M C 2.983 179.000 176.300 -0.473 0.000 1.063 355 M CA 1.061 55.954 55.300 -0.679 0.000 1.119 355 M CB -1.202 30.401 32.600 -1.662 0.000 1.377 355 M HN 0.313 nan 8.290 nan 0.000 0.415 356 A N -0.892 121.770 122.820 -0.262 0.000 1.972 356 A HA -0.217 4.116 4.320 0.021 0.000 0.219 356 A C 2.113 179.684 177.584 -0.021 0.000 1.169 356 A CA 1.370 53.388 52.037 -0.032 0.000 0.635 356 A CB -1.024 17.996 19.000 0.033 0.000 0.810 356 A HN 0.541 nan 8.150 nan 0.000 0.446 357 Y N 0.298 120.465 120.300 -0.221 0.000 2.184 357 Y HA -0.117 4.449 4.550 0.026 0.000 0.290 357 Y C 1.918 177.762 175.900 -0.094 0.000 1.129 357 Y CA 1.557 59.536 58.100 -0.200 0.000 1.144 357 Y CB -0.339 37.831 38.460 -0.484 0.000 0.995 357 Y HN 0.231 nan 8.280 nan 0.000 0.513 358 I N 1.023 121.450 120.570 -0.240 0.000 2.208 358 I HA -0.339 3.844 4.170 0.021 0.000 0.245 358 I C 2.528 178.587 176.117 -0.097 0.000 1.097 358 I CA 2.186 63.363 61.300 -0.205 0.000 1.363 358 I CB -0.509 37.475 38.000 -0.027 0.000 1.051 358 I HN 0.477 nan 8.210 nan 0.000 0.413 359 E N 1.120 121.293 120.200 -0.045 0.000 2.152 359 E HA -0.244 4.119 4.350 0.021 0.000 0.192 359 E C 2.335 178.939 176.600 0.007 0.000 0.983 359 E CA 0.824 57.250 56.400 0.043 0.000 0.818 359 E CB -0.258 29.533 29.700 0.152 0.000 0.758 359 E HN 0.345 nan 8.360 nan 0.000 0.467 360 R N 0.529 121.003 120.500 -0.043 0.000 2.148 360 R HA -0.035 4.317 4.340 0.021 0.000 0.223 360 R C 1.677 177.933 176.300 -0.073 0.000 1.088 360 R CA 1.197 57.276 56.100 -0.035 0.000 0.985 360 R CB 0.075 30.367 30.300 -0.013 0.000 0.880 360 R HN -0.025 nan 8.270 nan 0.000 0.451 361 K N 0.311 120.610 120.400 -0.168 0.000 2.487 361 K HA 0.036 4.369 4.320 0.021 0.000 0.192 361 K C -0.276 176.363 176.600 0.065 0.000 1.027 361 K CA 0.447 56.671 56.287 -0.105 0.000 1.054 361 K CB -0.040 32.252 32.500 -0.347 0.000 0.824 361 K HN 0.225 nan 8.250 nan 0.000 0.510 362 N N -1.264 117.443 118.700 0.012 0.000 2.747 362 N HA -0.240 4.513 4.740 0.021 0.000 0.249 362 N C -1.217 174.234 175.510 -0.097 0.000 1.107 362 N CA 0.503 53.533 53.050 -0.033 0.000 0.707 362 N CB -0.935 37.505 38.487 -0.079 0.000 1.054 362 N HN 0.217 nan 8.380 nan 0.000 0.555 363 Y N 0.110 120.380 120.300 -0.050 0.000 2.534 363 Y HA 0.701 5.265 4.550 0.023 0.000 0.329 363 Y C 0.808 176.730 175.900 0.037 0.000 1.154 363 Y CA -0.919 57.171 58.100 -0.017 0.000 1.192 363 Y CB 1.034 39.468 38.460 -0.044 0.000 1.275 363 Y HN 0.033 nan 8.280 nan 0.000 0.491 364 I N -1.846 118.869 120.570 0.242 0.000 2.689 364 I HA 0.400 4.583 4.170 0.021 0.000 0.299 364 I C 0.040 176.307 176.117 0.249 0.000 1.059 364 I CA -0.727 60.712 61.300 0.231 0.000 1.055 364 I CB 2.282 40.402 38.000 0.200 0.000 1.243 364 I HN 0.688 nan 8.210 nan 0.000 0.425 365 H N 4.806 123.972 119.070 0.160 0.000 2.361 365 H HA 0.240 4.809 4.556 0.022 0.000 0.308 365 H C 0.731 176.125 175.328 0.109 0.000 1.053 365 H CA 1.497 57.617 56.048 0.120 0.000 1.377 365 H CB 0.542 30.343 29.762 0.066 0.000 1.434 365 H HN 0.825 nan 8.280 nan 0.000 0.548 366 R N -0.582 120.116 120.500 0.329 0.000 3.785 366 R HA -0.162 4.191 4.340 0.021 0.000 0.476 366 R C -0.526 175.976 176.300 0.337 0.000 0.905 366 R CA 1.237 57.522 56.100 0.308 0.000 1.412 366 R CB -1.458 28.909 30.300 0.111 0.000 2.077 366 R HN 0.315 nan 8.270 nan 0.000 0.504 367 D N 0.495 121.123 120.400 0.381 0.000 2.952 367 D HA 0.170 4.823 4.640 0.021 0.000 0.373 367 D C -1.237 175.221 176.300 0.264 0.000 1.360 367 D CA -0.369 53.780 54.000 0.249 0.000 0.788 367 D CB 0.383 41.202 40.800 0.031 0.000 1.192 367 D HN 0.041 nan 8.370 nan 0.000 0.462 368 L N 2.594 123.955 121.223 0.230 0.000 2.261 368 L HA 0.518 4.871 4.340 0.021 0.000 0.289 368 L C -0.221 176.650 176.870 0.003 0.000 1.059 368 L CA 0.234 55.078 54.840 0.008 0.000 0.816 368 L CB -0.087 42.017 42.059 0.075 0.000 1.191 368 L HN 0.240 nan 8.230 nan 0.000 0.431 369 R N 3.590 124.000 120.500 -0.150 0.000 2.728 369 R HA 0.618 4.971 4.340 0.021 0.000 0.274 369 R C -0.192 176.026 176.300 -0.136 0.000 1.032 369 R CA -0.339 55.619 56.100 -0.237 0.000 0.866 369 R CB 0.495 30.164 30.300 -1.052 0.000 1.263 369 R HN 0.315 nan 8.270 nan 0.000 0.475 370 A N 0.769 123.580 122.820 -0.015 0.000 2.019 370 A HA -0.010 4.323 4.320 0.021 0.000 0.219 370 A C 1.995 179.540 177.584 -0.065 0.000 1.164 370 A CA 1.831 53.860 52.037 -0.013 0.000 0.644 370 A CB -0.674 18.362 19.000 0.060 0.000 0.805 370 A HN 0.817 nan 8.150 nan 0.000 0.449 371 A N -0.468 122.292 122.820 -0.099 0.000 2.119 371 A HA -0.025 4.308 4.320 0.021 0.000 0.217 371 A C 1.346 178.859 177.584 -0.118 0.000 1.153 371 A CA 1.134 53.114 52.037 -0.096 0.000 0.692 371 A CB -0.244 18.695 19.000 -0.101 0.000 0.799 371 A HN 0.455 nan 8.150 nan 0.000 0.458 372 N N -0.437 118.172 118.700 -0.151 0.000 2.238 372 N HA 0.220 4.973 4.740 0.021 0.000 0.222 372 N C -0.843 174.558 175.510 -0.181 0.000 1.133 372 N CA 0.252 53.207 53.050 -0.158 0.000 0.854 372 N CB 1.079 39.479 38.487 -0.145 0.000 1.041 372 N HN 0.145 nan 8.380 nan 0.000 0.510 373 V N 1.491 121.311 119.914 -0.156 0.000 2.495 373 V HA 0.427 4.560 4.120 0.021 0.000 0.298 373 V C -0.493 175.506 176.094 -0.159 0.000 1.031 373 V CA -0.793 61.413 62.300 -0.157 0.000 0.871 373 V CB 2.290 34.030 31.823 -0.138 0.000 0.988 373 V HN -0.076 nan 8.190 nan 0.000 0.432 374 L N 4.968 126.092 121.223 -0.164 0.000 2.334 374 L HA 0.671 5.024 4.340 0.021 0.000 0.273 374 L C -0.251 176.484 176.870 -0.224 0.000 1.013 374 L CA -0.269 54.461 54.840 -0.184 0.000 0.816 374 L CB 2.121 44.078 42.059 -0.170 0.000 1.278 374 L HN 0.408 nan 8.230 nan 0.000 0.431 375 V N 1.611 121.357 119.914 -0.280 0.000 2.417 375 V HA 0.567 4.700 4.120 0.021 0.000 0.291 375 V C 0.279 176.188 176.094 -0.309 0.000 1.024 375 V CA -0.679 61.408 62.300 -0.354 0.000 0.861 375 V CB 1.550 33.020 31.823 -0.590 0.000 0.985 375 V HN 0.922 nan 8.190 nan 0.000 0.436 376 S N 2.835 118.400 115.700 -0.225 0.000 2.661 376 S HA 0.260 4.743 4.470 0.021 0.000 0.265 376 S C 1.091 175.604 174.600 -0.144 0.000 1.225 376 S CA 0.245 58.347 58.200 -0.163 0.000 0.986 376 S CB 1.191 64.343 63.200 -0.080 0.000 1.008 376 S HN 0.757 nan 8.310 nan 0.000 0.565 377 E N 0.991 121.155 120.200 -0.061 0.000 2.077 377 E HA -0.132 4.231 4.350 0.021 0.000 0.193 377 E C 1.824 178.418 176.600 -0.009 0.000 0.989 377 E CA 1.877 58.267 56.400 -0.017 0.000 0.800 377 E CB -0.660 29.067 29.700 0.046 0.000 0.746 377 E HN 0.751 nan 8.360 nan 0.000 0.452 378 S N 0.291 115.993 115.700 0.002 0.000 2.727 378 S HA 0.031 4.514 4.470 0.021 0.000 0.226 378 S C 0.753 175.366 174.600 0.021 0.000 0.963 378 S CA 0.493 58.705 58.200 0.018 0.000 0.950 378 S CB -0.831 62.385 63.200 0.026 0.000 0.779 378 S HN 0.407 nan 8.310 nan 0.000 0.532 379 L N -0.399 120.814 121.223 -0.016 0.000 3.608 379 L HA -0.143 4.210 4.340 0.021 0.000 0.422 379 L C -0.213 176.729 176.870 0.119 0.000 1.260 379 L CA 0.050 54.903 54.840 0.022 0.000 0.889 379 L CB -1.933 40.209 42.059 0.137 0.000 1.821 379 L HN 0.438 nan 8.230 nan 0.000 0.884 380 M N -0.175 119.439 119.600 0.023 0.000 2.249 380 M HA 0.312 4.805 4.480 0.021 0.000 0.351 380 M C 0.329 176.611 176.300 -0.030 0.000 1.180 380 M CA 0.135 55.457 55.300 0.036 0.000 1.127 380 M CB 1.218 33.826 32.600 0.013 0.000 1.546 380 M HN 0.208 nan 8.290 nan 0.000 0.461 381 C N 3.328 122.630 119.300 0.003 0.000 2.341 381 C HA 0.578 5.051 4.460 0.021 0.000 0.338 381 C C 0.324 175.292 174.990 -0.036 0.000 1.257 381 C CA -0.766 58.210 59.018 -0.070 0.000 1.883 381 C CB 0.615 28.324 27.740 -0.052 0.000 2.334 381 C HN 0.695 nan 8.230 nan 0.000 0.524 382 K N 3.196 123.555 120.400 -0.068 0.000 2.482 382 K HA 0.499 4.831 4.320 0.021 0.000 0.251 382 K C -1.100 175.463 176.600 -0.062 0.000 0.936 382 K CA -0.423 55.844 56.287 -0.032 0.000 0.791 382 K CB 1.904 34.392 32.500 -0.020 0.000 1.213 382 K HN 0.572 nan 8.250 nan 0.000 0.428 383 I N 2.657 123.199 120.570 -0.047 0.000 2.618 383 I HA 0.049 4.231 4.170 0.021 0.000 0.284 383 I C 0.528 176.542 176.117 -0.171 0.000 1.146 383 I CA 0.387 61.598 61.300 -0.148 0.000 1.425 383 I CB 0.672 38.571 38.000 -0.167 0.000 1.383 383 I HN 0.713 nan 8.210 nan 0.000 0.562 384 A N 4.507 127.130 122.820 -0.327 0.000 2.578 384 A HA 0.486 4.819 4.320 0.021 0.000 0.255 384 A C -0.205 177.008 177.584 -0.617 0.000 1.251 384 A CA -0.456 51.367 52.037 -0.357 0.000 0.882 384 A CB 0.780 19.688 19.000 -0.152 0.000 1.416 384 A HN 0.770 nan 8.150 nan 0.000 0.462 385 D N -1.359 118.811 120.400 -0.382 0.000 3.508 385 D HA -0.148 4.504 4.640 0.021 0.000 0.232 385 D C -0.939 175.053 176.300 -0.513 0.000 1.131 385 D CA 0.662 54.476 54.000 -0.309 0.000 1.040 385 D CB -0.850 39.831 40.800 -0.197 0.000 0.879 385 D HN 0.418 nan 8.370 nan 0.000 0.407 386 F N 0.447 120.289 119.950 -0.179 0.000 2.668 386 F HA 0.314 4.852 4.527 0.019 0.000 0.297 386 F C 2.251 177.876 175.800 -0.292 0.000 1.124 386 F CA 0.026 57.854 58.000 -0.287 0.000 1.353 386 F CB 0.621 39.501 39.000 -0.199 0.000 0.992 386 F HN 0.328 nan 8.300 nan 0.000 0.524 387 G N 0.393 109.085 108.800 -0.180 0.000 2.432 387 G HA2 -0.169 3.804 3.960 0.021 0.000 0.219 387 G HA3 -0.169 3.804 3.960 0.021 0.000 0.219 387 G C 1.414 176.190 174.900 -0.207 0.000 1.135 387 G CA 0.658 45.640 45.100 -0.196 0.000 0.767 387 G HN 0.405 nan 8.290 nan 0.000 0.550 388 L N 0.459 121.532 121.223 -0.250 0.000 2.640 388 L HA 0.383 4.736 4.340 0.021 0.000 0.230 388 L C 1.384 178.155 176.870 -0.165 0.000 1.123 388 L CA -0.424 54.282 54.840 -0.223 0.000 0.900 388 L CB 0.156 42.079 42.059 -0.227 0.000 1.146 388 L HN 0.188 nan 8.230 nan 0.000 0.484 389 A N 1.318 124.039 122.820 -0.166 0.000 2.450 389 A HA 0.526 4.859 4.320 0.021 0.000 0.255 389 A C 0.069 177.688 177.584 0.058 0.000 1.096 389 A CA 0.023 52.036 52.037 -0.040 0.000 0.778 389 A CB 0.260 19.278 19.000 0.031 0.000 1.031 389 A HN 0.197 nan 8.150 nan 0.000 0.494 390 R N 1.169 121.742 120.500 0.120 0.000 2.837 390 R HA 0.490 4.843 4.340 0.021 0.000 0.271 390 R C -1.172 175.171 176.300 0.071 0.000 0.993 390 R CA -0.874 55.284 56.100 0.098 0.000 0.931 390 R CB 1.703 32.013 30.300 0.017 0.000 1.206 390 R HN 0.538 nan 8.270 nan 0.000 0.474 391 V N 2.883 122.707 119.914 -0.149 0.000 2.461 391 V HA 0.299 4.432 4.120 0.021 0.000 0.275 391 V C 0.016 175.957 176.094 -0.255 0.000 1.047 391 V CA -0.198 61.773 62.300 -0.547 0.000 0.955 391 V CB 0.758 32.162 31.823 -0.699 0.000 0.988 391 V HN 0.594 nan 8.190 nan 0.000 0.471 401 E N 0.123 120.275 120.200 -0.080 0.000 2.038 401 E HA 0.241 4.604 4.350 0.021 0.000 0.181 401 E C 1.540 178.084 176.600 -0.092 0.000 1.383 401 E CA 1.795 58.156 56.400 -0.065 0.000 0.677 401 E CB -2.774 26.896 29.700 -0.050 0.000 1.051 401 E HN 2.530 nan 8.360 nan 0.000 0.317 402 G N -3.061 105.676 108.800 -0.106 0.000 2.245 402 G HA2 0.493 4.466 3.960 0.021 0.000 0.130 402 G HA3 0.493 4.466 3.960 0.021 0.000 0.130 402 G C 0.127 174.965 174.900 -0.103 0.000 1.040 402 G CA 0.740 45.800 45.100 -0.065 0.000 0.713 402 G HN 2.142 nan 8.290 nan 0.000 0.488 403 A N 0.221 122.931 122.820 -0.184 0.000 2.465 403 A HA 0.759 5.092 4.320 0.021 0.000 0.292 403 A C -0.149 177.258 177.584 -0.296 0.000 1.041 403 A CA -0.687 51.230 52.037 -0.200 0.000 0.718 403 A CB 1.113 19.926 19.000 -0.311 0.000 1.266 403 A HN 0.438 nan 8.150 nan 0.000 0.403 404 K N 1.742 122.038 120.400 -0.174 0.000 2.218 404 K HA 0.518 4.851 4.320 0.021 0.000 0.276 404 K C -0.964 175.512 176.600 -0.206 0.000 1.022 404 K CA -0.245 55.920 56.287 -0.203 0.000 0.946 404 K CB 0.673 33.173 32.500 0.001 0.000 1.000 404 K HN 0.494 nan 8.250 nan 0.000 0.468 405 F N 2.860 122.847 119.950 0.061 0.000 2.602 405 F HA 0.052 4.591 4.527 0.021 0.000 0.367 405 F C -1.375 174.519 175.800 0.157 0.000 1.126 405 F CA -1.881 56.184 58.000 0.109 0.000 1.321 405 F CB -0.287 38.833 39.000 0.200 0.000 1.094 405 F HN 0.370 nan 8.300 nan 0.000 0.594 406 P HA 0.055 nan 4.420 nan 0.000 0.271 406 P C 0.841 178.445 177.300 0.507 0.000 1.380 406 P CA -0.054 63.266 63.100 0.367 0.000 0.992 406 P CB 0.329 32.155 31.700 0.210 0.000 1.230 407 I N 3.177 123.982 120.570 0.392 0.000 2.118 407 I HA -0.250 3.932 4.170 0.021 0.000 0.241 407 I C 1.893 178.176 176.117 0.278 0.000 1.070 407 I CA 1.748 63.215 61.300 0.278 0.000 1.327 407 I CB -1.271 36.830 38.000 0.169 0.000 1.034 407 I HN 0.355 nan 8.210 nan 0.000 0.405 408 K N -0.984 119.616 120.400 0.333 0.000 2.515 408 K HA -0.146 4.187 4.320 0.021 0.000 0.196 408 K C 1.602 178.273 176.600 0.119 0.000 1.038 408 K CA 0.716 57.093 56.287 0.150 0.000 0.967 408 K CB -0.002 32.465 32.500 -0.055 0.000 0.780 408 K HN 0.495 nan 8.250 nan 0.000 0.483 409 W N 0.693 122.173 121.300 0.299 0.000 2.870 409 W HA 0.118 4.791 4.660 0.021 0.000 0.358 409 W C -0.051 176.718 176.519 0.418 0.000 1.043 409 W CA -0.280 57.286 57.345 0.369 0.000 1.692 409 W CB 0.644 30.288 29.460 0.308 0.000 1.100 409 W HN -0.207 nan 8.180 nan 0.000 0.557 410 T N 1.581 116.403 114.554 0.446 0.000 2.845 410 T HA 0.502 4.865 4.350 0.021 0.000 0.288 410 T C 0.403 174.950 174.700 -0.255 0.000 0.980 410 T CA -0.270 61.950 62.100 0.201 0.000 1.071 410 T CB 2.043 71.022 68.868 0.185 0.000 0.941 410 T HN -0.022 nan 8.240 nan 0.000 0.487 411 A N 4.801 127.327 122.820 -0.490 0.000 2.445 411 A HA 0.390 4.723 4.320 0.021 0.000 0.242 411 A C -1.219 175.861 177.584 -0.839 0.000 1.075 411 A CA -1.189 50.177 52.037 -1.119 0.000 0.777 411 A CB -0.132 18.536 19.000 -0.553 0.000 1.013 411 A HN 0.529 nan 8.150 nan 0.000 0.493 412 P HA -0.193 nan 4.420 nan 0.000 0.215 412 P C 1.345 178.463 177.300 -0.303 0.000 1.153 412 P CA 1.581 64.372 63.100 -0.515 0.000 0.853 412 P CB 0.102 31.546 31.700 -0.426 0.000 0.788 413 E N 0.254 120.308 120.200 -0.245 0.000 2.268 413 E HA -0.111 4.252 4.350 0.021 0.000 0.195 413 E C 1.729 178.220 176.600 -0.181 0.000 0.995 413 E CA 1.465 57.839 56.400 -0.043 0.000 0.836 413 E CB -0.971 28.689 29.700 -0.067 0.000 0.763 413 E HN 0.151 nan 8.360 nan 0.000 0.491 414 A N 1.620 124.173 122.820 -0.445 0.000 1.898 414 A HA 0.042 4.375 4.320 0.021 0.000 0.214 414 A C 2.393 179.591 177.584 -0.643 0.000 1.183 414 A CA 0.971 52.512 52.037 -0.827 0.000 0.622 414 A CB -0.523 17.683 19.000 -1.323 0.000 0.824 414 A HN 0.213 nan 8.150 nan 0.000 0.444 415 I N 0.318 120.621 120.570 -0.446 0.000 2.142 415 I HA -0.255 3.927 4.170 0.021 0.000 0.240 415 I C 1.921 177.868 176.117 -0.283 0.000 1.078 415 I CA 1.396 62.518 61.300 -0.296 0.000 1.343 415 I CB -0.355 37.501 38.000 -0.240 0.000 1.046 415 I HN 0.285 nan 8.210 nan 0.000 0.405 416 N N -0.095 118.402 118.700 -0.337 0.000 2.395 416 N HA 0.001 4.754 4.740 0.021 0.000 0.175 416 N C 1.121 176.178 175.510 -0.754 0.000 1.029 416 N CA 1.143 53.863 53.050 -0.549 0.000 0.897 416 N CB 0.141 38.219 38.487 -0.681 0.000 0.991 416 N HN 0.302 nan 8.380 nan 0.000 0.441 417 F N -0.960 118.888 119.950 -0.171 0.000 2.746 417 F HA 0.370 4.909 4.527 0.021 0.000 0.320 417 F C 1.375 177.091 175.800 -0.140 0.000 1.097 417 F CA -0.303 57.616 58.000 -0.134 0.000 1.195 417 F CB 0.313 39.238 39.000 -0.124 0.000 1.056 417 F HN -0.065 nan 8.300 nan 0.000 0.562 418 G N 0.941 109.689 108.800 -0.088 0.000 2.225 418 G HA2 -0.342 3.631 3.960 0.021 0.000 0.267 418 G HA3 -0.342 3.631 3.960 0.021 0.000 0.267 418 G C 0.076 174.920 174.900 -0.094 0.000 1.024 418 G CA 0.283 45.323 45.100 -0.100 0.000 0.784 418 G HN 0.456 nan 8.290 nan 0.000 0.507 419 C N 1.112 120.288 119.300 -0.207 0.000 2.168 419 C HA 0.695 5.168 4.460 0.021 0.000 0.333 419 C C 0.316 175.143 174.990 -0.271 0.000 1.106 419 C CA -1.345 57.591 59.018 -0.137 0.000 1.574 419 C CB -1.741 25.946 27.740 -0.089 0.000 2.055 419 C HN 0.295 nan 8.230 nan 0.000 0.473 420 F N 4.717 124.642 119.950 -0.041 0.000 2.391 420 F HA 0.518 5.058 4.527 0.021 0.000 0.359 420 F C 1.097 176.909 175.800 0.021 0.000 1.122 420 F CA 0.109 58.097 58.000 -0.020 0.000 1.120 420 F CB 1.441 40.422 39.000 -0.032 0.000 1.142 420 F HN 0.633 nan 8.300 nan 0.000 0.483 421 T N -0.171 114.494 114.554 0.186 0.000 2.716 421 T HA 0.353 4.716 4.350 0.021 0.000 0.286 421 T C 0.530 175.343 174.700 0.189 0.000 1.052 421 T CA -0.662 61.525 62.100 0.146 0.000 1.024 421 T CB 1.103 70.019 68.868 0.079 0.000 1.349 421 T HN 0.325 nan 8.240 nan 0.000 0.525 422 I N 0.777 121.449 120.570 0.170 0.000 2.614 422 I HA 0.033 4.215 4.170 0.021 0.000 0.258 422 I C 1.952 178.207 176.117 0.230 0.000 1.189 422 I CA 1.349 62.789 61.300 0.235 0.000 1.462 422 I CB -0.439 37.690 38.000 0.216 0.000 1.092 422 I HN 0.497 nan 8.210 nan 0.000 0.442 423 K N 0.256 120.741 120.400 0.141 0.000 2.217 423 K HA -0.002 4.331 4.320 0.021 0.000 0.202 423 K C 2.245 178.955 176.600 0.184 0.000 1.051 423 K CA 1.327 57.678 56.287 0.106 0.000 0.952 423 K CB -0.604 31.934 32.500 0.063 0.000 0.736 423 K HN 0.540 nan 8.250 nan 0.000 0.453 424 S N 0.640 116.458 115.700 0.197 0.000 2.387 424 S HA -0.072 4.411 4.470 0.021 0.000 0.226 424 S C 1.741 176.574 174.600 0.389 0.000 1.026 424 S CA 0.955 59.293 58.200 0.230 0.000 0.972 424 S CB -0.473 62.781 63.200 0.089 0.000 0.814 424 S HN 0.339 nan 8.310 nan 0.000 0.477 425 N N 1.326 120.275 118.700 0.415 0.000 2.166 425 N HA -0.064 4.688 4.740 0.021 0.000 0.186 425 N C 1.547 177.437 175.510 0.633 0.000 1.019 425 N CA 1.252 54.622 53.050 0.533 0.000 0.856 425 N CB -0.389 38.423 38.487 0.543 0.000 0.993 425 N HN 0.219 nan 8.380 nan 0.000 0.426 426 V N 0.887 121.018 119.914 0.363 0.000 2.332 426 V HA -0.240 3.893 4.120 0.021 0.000 0.248 426 V C 1.943 178.232 176.094 0.325 0.000 1.055 426 V CA 1.396 63.714 62.300 0.031 0.000 1.038 426 V CB -0.656 31.002 31.823 -0.275 0.000 0.651 426 V HN 0.575 nan 8.190 nan 0.000 0.450 427 W N 1.333 122.779 121.300 0.244 0.000 2.332 427 W HA -0.244 4.429 4.660 0.022 0.000 0.321 427 W C 2.647 179.444 176.519 0.462 0.000 1.219 427 W CA 2.379 59.942 57.345 0.363 0.000 1.277 427 W CB -0.737 28.891 29.460 0.280 0.000 1.161 427 W HN 0.340 nan 8.180 nan 0.000 0.476 428 S N 0.851 117.027 115.700 0.794 0.000 2.380 428 S HA -0.299 4.184 4.470 0.021 0.000 0.229 428 S C 1.572 176.537 174.600 0.608 0.000 1.043 428 S CA 1.992 60.624 58.200 0.719 0.000 1.038 428 S CB -1.216 62.363 63.200 0.632 0.000 0.872 428 S HN 0.358 nan 8.310 nan 0.000 0.456 429 F N 2.435 122.635 119.950 0.416 0.000 2.171 429 F HA -0.019 4.519 4.527 0.018 0.000 0.300 429 F C 2.292 178.209 175.800 0.195 0.000 1.090 429 F CA 1.162 59.356 58.000 0.324 0.000 1.293 429 F CB -0.995 38.262 39.000 0.428 0.000 1.013 429 F HN 0.211 nan 8.300 nan 0.000 0.486 430 G N 1.157 110.030 108.800 0.122 0.000 2.446 430 G HA2 -0.255 3.718 3.960 0.021 0.000 0.217 430 G HA3 -0.255 3.718 3.960 0.021 0.000 0.217 430 G C 1.647 176.638 174.900 0.150 0.000 1.168 430 G CA 1.180 46.157 45.100 -0.205 0.000 0.771 430 G HN 0.371 nan 8.290 nan 0.000 0.551 431 I N 0.568 121.404 120.570 0.442 0.000 2.394 431 I HA -0.063 4.120 4.170 0.021 0.000 0.251 431 I C 2.575 178.859 176.117 0.277 0.000 1.136 431 I CA 0.650 62.127 61.300 0.294 0.000 1.425 431 I CB -1.057 36.944 38.000 0.001 0.000 1.079 431 I HN 0.145 nan 8.210 nan 0.000 0.425 432 L N 0.938 122.317 121.223 0.260 0.000 2.083 432 L HA -0.148 4.205 4.340 0.021 0.000 0.209 432 L C 2.271 179.111 176.870 -0.050 0.000 1.083 432 L CA 1.634 56.573 54.840 0.165 0.000 0.752 432 L CB -0.946 41.169 42.059 0.095 0.000 0.899 432 L HN 0.055 nan 8.230 nan 0.000 0.433 433 L N -1.218 119.861 121.223 -0.240 0.000 2.042 433 L HA -0.262 4.091 4.340 0.021 0.000 0.210 433 L C 2.459 179.276 176.870 -0.088 0.000 1.076 433 L CA 2.099 56.786 54.840 -0.256 0.000 0.749 433 L CB -1.201 40.634 42.059 -0.373 0.000 0.893 433 L HN 0.507 nan 8.230 nan 0.000 0.432 434 Y N 0.544 120.803 120.300 -0.068 0.000 2.165 434 Y HA -0.266 4.298 4.550 0.022 0.000 0.286 434 Y C 2.349 178.227 175.900 -0.036 0.000 1.155 434 Y CA 1.962 60.053 58.100 -0.015 0.000 1.164 434 Y CB -0.176 38.315 38.460 0.052 0.000 0.978 434 Y HN 0.319 nan 8.280 nan 0.000 0.513 435 E N 0.372 120.565 120.200 -0.012 0.000 2.110 435 E HA -0.201 4.162 4.350 0.021 0.000 0.193 435 E C 2.220 178.727 176.600 -0.156 0.000 0.988 435 E CA 1.655 58.015 56.400 -0.066 0.000 0.804 435 E CB -0.229 29.578 29.700 0.177 0.000 0.745 435 E HN 0.582 nan 8.360 nan 0.000 0.458 436 I N 0.525 121.009 120.570 -0.144 0.000 2.163 436 I HA -0.205 3.977 4.170 0.021 0.000 0.240 436 I C 2.523 178.425 176.117 -0.358 0.000 1.081 436 I CA 0.700 61.892 61.300 -0.178 0.000 1.353 436 I CB -0.164 37.771 38.000 -0.108 0.000 1.054 436 I HN 0.016 nan 8.210 nan 0.000 0.407 437 V N 0.779 120.495 119.914 -0.331 0.000 2.970 437 V HA -0.167 3.965 4.120 0.021 0.000 0.260 437 V C 2.155 178.010 176.094 -0.397 0.000 1.100 437 V CA 2.288 64.372 62.300 -0.358 0.000 1.122 437 V CB -0.589 31.102 31.823 -0.219 0.000 0.721 437 V HN 0.674 nan 8.190 nan 0.000 0.483 438 T N -4.753 109.555 114.554 -0.411 0.000 3.054 438 T HA 0.126 4.489 4.350 0.021 0.000 0.255 438 T C 0.567 175.238 174.700 -0.049 0.000 1.035 438 T CA 0.194 62.132 62.100 -0.270 0.000 0.941 438 T CB -0.268 68.310 68.868 -0.483 0.000 1.026 438 T HN 0.440 nan 8.240 nan 0.000 0.533 439 Y N 1.054 121.280 120.300 -0.123 0.000 3.380 439 Y HA -0.035 4.527 4.550 0.019 0.000 0.211 439 Y C 1.378 177.241 175.900 -0.061 0.000 1.394 439 Y CA 0.652 58.708 58.100 -0.074 0.000 1.479 439 Y CB -2.108 36.309 38.460 -0.073 0.000 1.483 439 Y HN 0.686 nan 8.280 nan 0.000 0.566 440 G N -0.565 108.246 108.800 0.018 0.000 2.132 440 G HA2 -0.295 3.678 3.960 0.021 0.000 0.234 440 G HA3 -0.295 3.678 3.960 0.021 0.000 0.234 440 G C 0.310 175.252 174.900 0.070 0.000 0.989 440 G CA -0.071 45.064 45.100 0.058 0.000 0.676 440 G HN 0.445 nan 8.290 nan 0.000 0.522 441 K N -0.418 119.987 120.400 0.007 0.000 2.380 441 K HA 0.397 4.730 4.320 0.021 0.000 0.267 441 K C 0.653 177.362 176.600 0.181 0.000 0.990 441 K CA -0.580 55.737 56.287 0.052 0.000 0.946 441 K CB 0.776 33.259 32.500 -0.028 0.000 0.937 441 K HN 0.192 nan 8.250 nan 0.000 0.491 442 I N 3.981 124.669 120.570 0.198 0.000 2.634 442 I HA 0.064 4.247 4.170 0.021 0.000 0.284 442 I C -2.244 173.972 176.117 0.165 0.000 1.124 442 I CA -2.137 59.283 61.300 0.202 0.000 1.417 442 I CB 0.663 38.756 38.000 0.156 0.000 1.396 442 I HN 0.431 nan 8.210 nan 0.000 0.571 443 P HA 0.087 nan 4.420 nan 0.000 0.269 443 P C -1.317 175.795 177.300 -0.313 0.000 1.209 443 P CA 0.373 63.123 63.100 -0.585 0.000 0.776 443 P CB 0.022 31.191 31.700 -0.885 0.000 0.876 444 Y N -0.522 119.581 120.300 -0.328 0.000 3.027 444 Y HA -0.172 4.391 4.550 0.022 0.000 0.195 444 Y C -1.812 174.031 175.900 -0.095 0.000 1.381 444 Y CA -0.570 57.419 58.100 -0.185 0.000 1.015 444 Y CB -2.774 35.568 38.460 -0.196 0.000 1.329 444 Y HN 0.417 nan 8.280 nan 0.000 0.462 445 P HA 0.141 nan 4.420 nan 0.000 0.263 445 P C 1.118 178.444 177.300 0.045 0.000 1.175 445 P CA 2.089 65.225 63.100 0.060 0.000 0.761 445 P CB 0.662 32.405 31.700 0.072 0.000 0.794 446 G N 2.110 110.932 108.800 0.036 0.000 2.168 446 G HA2 -0.286 3.687 3.960 0.021 0.000 0.257 446 G HA3 -0.286 3.687 3.960 0.021 0.000 0.257 446 G C 0.088 174.986 174.900 -0.003 0.000 0.997 446 G CA -0.249 44.861 45.100 0.017 0.000 0.708 446 G HN 0.586 nan 8.290 nan 0.000 0.520 447 R N 0.068 120.568 120.500 0.000 0.000 2.480 447 R HA 0.511 4.864 4.340 0.021 0.000 0.306 447 R C 0.290 176.571 176.300 -0.030 0.000 0.958 447 R CA -0.309 55.767 56.100 -0.040 0.000 0.861 447 R CB 1.477 31.727 30.300 -0.083 0.000 1.171 447 R HN 0.164 nan 8.270 nan 0.000 0.445 448 T N 0.862 115.391 114.554 -0.042 0.000 2.748 448 T HA -0.004 4.359 4.350 0.021 0.000 0.304 448 T C 1.424 176.094 174.700 -0.049 0.000 1.041 448 T CA -0.222 61.861 62.100 -0.027 0.000 1.033 448 T CB 0.488 69.340 68.868 -0.026 0.000 0.995 448 T HN 0.463 nan 8.240 nan 0.000 0.536 449 N N 1.335 120.024 118.700 -0.019 0.000 2.149 449 N HA -0.086 4.667 4.740 0.021 0.000 0.188 449 N C 1.921 177.388 175.510 -0.072 0.000 1.019 449 N CA 1.498 54.531 53.050 -0.029 0.000 0.857 449 N CB -0.646 37.856 38.487 0.026 0.000 0.997 449 N HN 0.659 nan 8.380 nan 0.000 0.426 450 A N 0.853 123.636 122.820 -0.062 0.000 1.897 450 A HA -0.109 4.224 4.320 0.021 0.000 0.215 450 A C 1.777 179.295 177.584 -0.110 0.000 1.181 450 A CA 1.394 53.386 52.037 -0.074 0.000 0.620 450 A CB -0.395 18.573 19.000 -0.052 0.000 0.821 450 A HN 0.118 nan 8.150 nan 0.000 0.443 451 D N 0.015 120.342 120.400 -0.121 0.000 2.116 451 D HA -0.138 4.514 4.640 0.021 0.000 0.193 451 D C 2.105 178.265 176.300 -0.233 0.000 0.998 451 D CA 1.632 55.536 54.000 -0.159 0.000 0.836 451 D CB -0.485 40.221 40.800 -0.157 0.000 0.951 451 D HN 0.228 nan 8.370 nan 0.000 0.449 452 V N 2.109 121.852 119.914 -0.285 0.000 2.237 452 V HA -0.265 3.868 4.120 0.021 0.000 0.245 452 V C 2.544 178.446 176.094 -0.320 0.000 1.046 452 V CA 2.111 64.146 62.300 -0.441 0.000 1.007 452 V CB -0.646 30.831 31.823 -0.576 0.000 0.638 452 V HN 0.311 nan 8.190 nan 0.000 0.445 453 M N -0.916 118.550 119.600 -0.222 0.000 2.476 453 M HA -0.039 4.454 4.480 0.021 0.000 0.262 453 M C 2.055 178.265 176.300 -0.150 0.000 1.079 453 M CA 1.726 56.920 55.300 -0.176 0.000 1.104 453 M CB -0.678 31.838 32.600 -0.141 0.000 1.409 453 M HN 0.189 nan 8.290 nan 0.000 0.467 454 S N 1.496 117.111 115.700 -0.143 0.000 2.371 454 S HA 0.108 4.591 4.470 0.021 0.000 0.224 454 S C 2.276 176.811 174.600 -0.109 0.000 1.029 454 S CA 1.220 59.350 58.200 -0.115 0.000 0.978 454 S CB -0.255 62.882 63.200 -0.105 0.000 0.833 454 S HN 0.672 nan 8.310 nan 0.000 0.466 455 A N 1.180 123.912 122.820 -0.147 0.000 1.969 455 A HA 0.105 4.438 4.320 0.021 0.000 0.218 455 A C 2.010 179.584 177.584 -0.016 0.000 1.169 455 A CA 0.894 52.859 52.037 -0.119 0.000 0.635 455 A CB -0.580 18.251 19.000 -0.282 0.000 0.810 455 A HN 0.444 nan 8.150 nan 0.000 0.445 456 L N -0.440 120.748 121.223 -0.057 0.000 2.217 456 L HA -0.080 4.272 4.340 0.021 0.000 0.211 456 L C 2.332 179.191 176.870 -0.018 0.000 1.107 456 L CA 1.065 55.899 54.840 -0.009 0.000 0.783 456 L CB -0.143 41.867 42.059 -0.083 0.000 0.919 456 L HN 0.273 nan 8.230 nan 0.000 0.442 457 S N -0.789 114.881 115.700 -0.048 0.000 2.522 457 S HA -0.045 4.438 4.470 0.021 0.000 0.227 457 S C 1.430 176.027 174.600 -0.005 0.000 0.986 457 S CA 0.566 58.744 58.200 -0.037 0.000 0.929 457 S CB 0.045 63.204 63.200 -0.068 0.000 0.769 457 S HN 0.396 nan 8.310 nan 0.000 0.529 458 Q N 0.173 119.979 119.800 0.010 0.000 2.198 458 Q HA 0.299 4.652 4.340 0.021 0.000 0.209 458 Q C 0.859 176.900 176.000 0.068 0.000 0.848 458 Q CA 0.150 55.972 55.803 0.032 0.000 0.974 458 Q CB 0.242 28.994 28.738 0.025 0.000 1.115 458 Q HN 0.468 nan 8.270 nan 0.000 0.494 459 G N 1.852 110.701 108.800 0.080 0.000 2.326 459 G HA2 -0.330 3.643 3.960 0.021 0.000 0.286 459 G HA3 -0.330 3.643 3.960 0.021 0.000 0.286 459 G C -0.604 174.376 174.900 0.133 0.000 1.096 459 G CA 0.069 45.231 45.100 0.103 0.000 1.003 459 G HN 0.417 nan 8.290 nan 0.000 0.503 460 Y N 1.347 121.667 120.300 0.032 0.000 2.310 460 Y HA 0.728 5.291 4.550 0.021 0.000 0.326 460 Y C 0.478 176.410 175.900 0.053 0.000 1.151 460 Y CA -0.960 57.159 58.100 0.032 0.000 1.195 460 Y CB 0.790 39.247 38.460 -0.005 0.000 1.210 460 Y HN 0.305 nan 8.280 nan 0.000 0.483 461 R N 6.319 126.366 120.500 -0.754 0.000 2.673 461 R HA 0.327 4.680 4.340 0.021 0.000 0.281 461 R C -0.975 174.777 176.300 -0.912 0.000 0.991 461 R CA -1.089 54.643 56.100 -0.613 0.000 0.896 461 R CB 1.960 32.132 30.300 -0.213 0.000 1.201 461 R HN 0.875 nan 8.270 nan 0.000 0.457 462 M N 4.521 123.768 119.600 -0.589 0.000 2.284 462 M HA 0.064 4.557 4.480 0.021 0.000 0.351 462 M C -1.678 174.601 176.300 -0.035 0.000 1.443 462 M CA -0.680 54.438 55.300 -0.304 0.000 1.031 462 M CB 0.207 32.544 32.600 -0.438 0.000 1.893 462 M HN 0.146 nan 8.290 nan 0.000 0.456 463 P HA 0.123 nan 4.420 nan 0.000 0.274 463 P C -0.780 176.444 177.300 -0.127 0.000 1.237 463 P CA -0.418 62.671 63.100 -0.019 0.000 0.793 463 P CB 0.448 32.128 31.700 -0.032 0.000 0.977 464 R N 2.384 122.542 120.500 -0.571 0.000 2.486 464 R HA -0.006 4.347 4.340 0.021 0.000 0.304 464 R C 0.738 176.864 176.300 -0.291 0.000 0.913 464 R CA 0.332 55.904 56.100 -0.879 0.000 1.124 464 R CB -0.123 29.598 30.300 -0.965 0.000 0.891 464 R HN 0.447 nan 8.270 nan 0.000 0.410 465 M N 2.546 122.065 119.600 -0.134 0.000 2.314 465 M HA 0.280 4.773 4.480 0.021 0.000 0.342 465 M C -0.428 175.846 176.300 -0.044 0.000 1.171 465 M CA -0.193 55.097 55.300 -0.017 0.000 1.098 465 M CB 1.134 33.789 32.600 0.092 0.000 1.559 465 M HN 0.460 nan 8.290 nan 0.000 0.459 466 E N 1.736 121.921 120.200 -0.025 0.000 2.442 466 E HA -0.014 4.349 4.350 0.021 0.000 0.262 466 E C -0.200 176.390 176.600 -0.017 0.000 1.004 466 E CA 0.224 56.611 56.400 -0.023 0.000 0.928 466 E CB 0.100 29.795 29.700 -0.009 0.000 0.937 466 E HN 0.756 nan 8.360 nan 0.000 0.446 467 N N 0.176 118.868 118.700 -0.013 0.000 2.747 467 N HA -0.180 4.573 4.740 0.021 0.000 0.249 467 N C -1.518 173.983 175.510 -0.015 0.000 1.107 467 N CA 0.617 53.665 53.050 -0.003 0.000 0.707 467 N CB -1.413 37.087 38.487 0.022 0.000 1.054 467 N HN 0.448 nan 8.380 nan 0.000 0.555 468 C N 0.829 120.116 119.300 -0.021 0.000 2.322 468 C HA 0.592 5.065 4.460 0.021 0.000 0.324 468 C C -2.178 172.821 174.990 0.016 0.000 1.249 468 C CA -1.845 57.166 59.018 -0.013 0.000 1.453 468 C CB 0.321 28.055 27.740 -0.011 0.000 2.145 468 C HN 0.199 nan 8.230 nan 0.000 0.466 469 P HA 0.134 nan 4.420 nan 0.000 0.266 469 P C 0.615 177.987 177.300 0.120 0.000 1.195 469 P CA 0.346 63.504 63.100 0.096 0.000 0.768 469 P CB 0.702 32.515 31.700 0.189 0.000 0.838 470 D N 2.292 122.752 120.400 0.099 0.000 2.157 470 D HA -0.215 4.438 4.640 0.021 0.000 0.191 470 D C 1.388 177.781 176.300 0.154 0.000 1.004 470 D CA 1.739 55.809 54.000 0.116 0.000 0.854 470 D CB -0.115 40.730 40.800 0.075 0.000 0.936 470 D HN 0.523 nan 8.370 nan 0.000 0.446 471 E N 0.230 120.530 120.200 0.168 0.000 2.110 471 E HA -0.127 4.236 4.350 0.021 0.000 0.193 471 E C 2.015 178.739 176.600 0.207 0.000 0.988 471 E CA 0.260 56.785 56.400 0.208 0.000 0.804 471 E CB -0.238 29.619 29.700 0.261 0.000 0.745 471 E HN 0.145 nan 8.360 nan 0.000 0.458 472 L N -0.537 120.800 121.223 0.191 0.000 2.217 472 L HA -0.080 4.272 4.340 0.021 0.000 0.211 472 L C 1.975 178.828 176.870 -0.029 0.000 1.107 472 L CA 1.272 56.105 54.840 -0.011 0.000 0.783 472 L CB -0.276 41.716 42.059 -0.112 0.000 0.919 472 L HN 0.163 nan 8.230 nan 0.000 0.442 473 Y N 0.103 120.355 120.300 -0.080 0.000 2.263 473 Y HA -0.197 4.366 4.550 0.021 0.000 0.292 473 Y C 2.135 177.944 175.900 -0.150 0.000 1.130 473 Y CA 1.623 59.651 58.100 -0.120 0.000 1.179 473 Y CB -0.211 38.217 38.460 -0.053 0.000 0.998 473 Y HN 0.278 nan 8.280 nan 0.000 0.532 474 D N 0.127 120.456 120.400 -0.118 0.000 2.178 474 D HA -0.182 4.471 4.640 0.021 0.000 0.201 474 D C 2.243 178.409 176.300 -0.223 0.000 0.980 474 D CA 1.265 55.162 54.000 -0.172 0.000 0.842 474 D CB -0.092 40.694 40.800 -0.023 0.000 0.948 474 D HN 0.332 nan 8.370 nan 0.000 0.472 475 I N 0.678 121.139 120.570 -0.182 0.000 2.179 475 I HA -0.223 3.960 4.170 0.021 0.000 0.242 475 I C 2.471 178.349 176.117 -0.398 0.000 1.088 475 I CA 0.975 62.161 61.300 -0.189 0.000 1.357 475 I CB -0.911 37.011 38.000 -0.131 0.000 1.051 475 I HN 0.077 nan 8.210 nan 0.000 0.409 476 M N 0.928 120.152 119.600 -0.626 0.000 2.086 476 M HA -0.213 4.280 4.480 0.021 0.000 0.261 476 M C 2.630 178.115 176.300 -1.358 0.000 1.067 476 M CA 2.643 57.218 55.300 -1.208 0.000 1.116 476 M CB -0.713 31.029 32.600 -1.428 0.000 1.348 476 M HN 0.293 nan 8.290 nan 0.000 0.407 477 K N 0.065 119.897 120.400 -0.947 0.000 2.280 477 K HA -0.087 4.245 4.320 0.021 0.000 0.202 477 K C 1.623 178.013 176.600 -0.349 0.000 1.047 477 K CA 1.720 57.660 56.287 -0.579 0.000 0.942 477 K CB -0.978 31.203 32.500 -0.532 0.000 0.739 477 K HN 0.507 nan 8.250 nan 0.000 0.457 478 M N -0.534 118.857 119.600 -0.348 0.000 2.236 478 M HA -0.042 4.451 4.480 0.021 0.000 0.266 478 M C 2.004 178.188 176.300 -0.192 0.000 1.070 478 M CA 1.280 56.459 55.300 -0.202 0.000 1.137 478 M CB -0.002 32.517 32.600 -0.136 0.000 1.378 478 M HN 0.448 nan 8.290 nan 0.000 0.426 479 C N -0.500 118.602 119.300 -0.331 0.000 2.448 479 C HA -0.064 4.409 4.460 0.021 0.000 0.280 479 C C 1.382 176.292 174.990 -0.133 0.000 1.398 479 C CA 0.154 59.019 59.018 -0.255 0.000 1.774 479 C CB -1.217 26.305 27.740 -0.362 0.000 1.888 479 C HN 0.703 nan 8.230 nan 0.000 0.519 480 W N 1.389 122.480 121.300 -0.349 0.000 3.223 480 W HA 0.297 4.970 4.660 0.022 0.000 0.389 480 W C 0.613 177.084 176.519 -0.080 0.000 1.118 480 W CA -1.161 55.831 57.345 -0.589 0.000 1.902 480 W CB -0.875 28.082 29.460 -0.838 0.000 1.094 480 W HN 0.294 nan 8.180 nan 0.000 0.666 481 K N 1.212 121.722 120.400 0.183 0.000 2.489 481 K HA -0.081 4.251 4.320 0.021 0.000 0.278 481 K C 1.238 178.004 176.600 0.277 0.000 1.000 481 K CA 0.235 56.625 56.287 0.171 0.000 1.012 481 K CB 1.263 33.808 32.500 0.076 0.000 0.903 481 K HN -0.103 nan 8.250 nan 0.000 0.485 482 E N 3.406 123.734 120.200 0.213 0.000 2.049 482 E HA -0.187 4.176 4.350 0.021 0.000 0.198 482 E C -0.380 176.288 176.600 0.112 0.000 1.007 482 E CA 1.699 58.206 56.400 0.178 0.000 0.809 482 E CB 0.197 29.962 29.700 0.108 0.000 0.749 482 E HN 0.318 nan 8.360 nan 0.000 0.450 483 K N 0.272 120.715 120.400 0.072 0.000 2.363 483 K HA 0.201 4.534 4.320 0.021 0.000 0.289 483 K C 0.805 177.431 176.600 0.044 0.000 1.063 483 K CA 0.136 56.441 56.287 0.031 0.000 0.967 483 K CB 1.214 33.719 32.500 0.007 0.000 0.987 483 K HN 0.217 nan 8.250 nan 0.000 0.473 484 A N 4.444 127.282 122.820 0.030 0.000 1.903 484 A HA -0.273 4.060 4.320 0.021 0.000 0.219 484 A C 1.946 179.539 177.584 0.015 0.000 1.191 484 A CA 2.045 54.104 52.037 0.036 0.000 0.638 484 A CB -0.464 18.539 19.000 0.005 0.000 0.823 484 A HN 0.935 nan 8.150 nan 0.000 0.451 485 E N -0.161 120.034 120.200 -0.007 0.000 2.333 485 E HA -0.190 4.173 4.350 0.021 0.000 0.198 485 E C 1.037 177.620 176.600 -0.028 0.000 1.007 485 E CA 1.300 57.688 56.400 -0.020 0.000 0.845 485 E CB -0.309 29.375 29.700 -0.027 0.000 0.766 485 E HN 0.784 nan 8.360 nan 0.000 0.507 486 E N 0.786 120.975 120.200 -0.019 0.000 2.463 486 E HA 0.112 4.475 4.350 0.021 0.000 0.193 486 E C -0.024 176.549 176.600 -0.045 0.000 1.041 486 E CA -0.249 56.131 56.400 -0.034 0.000 0.879 486 E CB 0.404 30.092 29.700 -0.019 0.000 0.997 486 E HN 0.196 nan 8.360 nan 0.000 0.478 487 R N 2.139 122.619 120.500 -0.034 0.000 2.457 487 R HA 0.302 4.655 4.340 0.021 0.000 0.284 487 R C -2.317 173.915 176.300 -0.113 0.000 1.024 487 R CA -1.840 54.229 56.100 -0.051 0.000 1.025 487 R CB 0.364 30.670 30.300 0.011 0.000 1.063 487 R HN -0.057 nan 8.270 nan 0.000 0.493 488 P HA 0.028 nan 4.420 nan 0.000 0.276 488 P C -0.270 176.921 177.300 -0.181 0.000 1.252 488 P CA -0.363 62.614 63.100 -0.205 0.000 0.802 488 P CB 0.538 32.133 31.700 -0.174 0.000 1.035 489 T N -2.112 112.372 114.554 -0.117 0.000 2.868 489 T HA 0.189 4.552 4.350 0.021 0.000 0.292 489 T C 1.002 175.660 174.700 -0.069 0.000 1.028 489 T CA -0.188 61.871 62.100 -0.067 0.000 1.059 489 T CB -0.149 68.735 68.868 0.026 0.000 0.991 489 T HN 0.101 nan 8.240 nan 0.000 0.531 490 F N 0.164 120.105 119.950 -0.015 0.000 2.365 490 F HA 0.007 4.547 4.527 0.022 0.000 0.300 490 F C 2.425 178.195 175.800 -0.050 0.000 1.090 490 F CA 0.962 58.905 58.000 -0.095 0.000 1.408 490 F CB -0.420 38.496 39.000 -0.140 0.000 1.060 490 F HN 0.702 nan 8.300 nan 0.000 0.534 491 D N -1.197 119.309 120.400 0.176 0.000 2.178 491 D HA -0.233 4.420 4.640 0.021 0.000 0.202 491 D C 2.016 178.391 176.300 0.125 0.000 0.974 491 D CA 0.957 55.034 54.000 0.128 0.000 0.841 491 D CB -0.066 40.802 40.800 0.114 0.000 0.953 491 D HN 0.360 nan 8.370 nan 0.000 0.478 492 Y N 1.256 121.562 120.300 0.010 0.000 2.184 492 Y HA -0.092 4.472 4.550 0.023 0.000 0.290 492 Y C 2.309 178.210 175.900 0.002 0.000 1.129 492 Y CA 1.112 59.212 58.100 -0.001 0.000 1.144 492 Y CB -0.369 38.077 38.460 -0.023 0.000 0.995 492 Y HN -0.133 nan 8.280 nan 0.000 0.513 493 L N 0.381 121.653 121.223 0.082 0.000 2.013 493 L HA -0.309 4.044 4.340 0.021 0.000 0.212 493 L C 2.729 179.588 176.870 -0.018 0.000 1.073 493 L CA 2.046 56.892 54.840 0.010 0.000 0.753 493 L CB -0.810 41.246 42.059 -0.006 0.000 0.890 493 L HN 0.328 nan 8.230 nan 0.000 0.432 494 Q N -0.588 119.216 119.800 0.005 0.000 2.135 494 Q HA -0.250 4.103 4.340 0.021 0.000 0.204 494 Q C 2.374 178.367 176.000 -0.011 0.000 0.981 494 Q CA 2.055 57.868 55.803 0.017 0.000 0.856 494 Q CB -0.017 28.741 28.738 0.033 0.000 0.902 494 Q HN 0.452 nan 8.270 nan 0.000 0.425 495 S N -0.906 114.756 115.700 -0.062 0.000 2.355 495 S HA -0.088 4.395 4.470 0.021 0.000 0.222 495 S C 1.912 176.437 174.600 -0.124 0.000 1.031 495 S CA 1.270 59.416 58.200 -0.090 0.000 0.993 495 S CB -0.120 63.009 63.200 -0.118 0.000 0.859 495 S HN 0.317 nan 8.310 nan 0.000 0.453 496 V N 1.945 121.712 119.914 -0.246 0.000 2.453 496 V HA -0.025 4.108 4.120 0.021 0.000 0.247 496 V C 2.385 178.481 176.094 0.003 0.000 1.048 496 V CA 1.373 63.559 62.300 -0.190 0.000 1.049 496 V CB -0.650 30.949 31.823 -0.373 0.000 0.672 496 V HN 0.430 nan 8.190 nan 0.000 0.457 497 L N -0.318 120.901 121.223 -0.007 0.000 2.083 497 L HA -0.178 4.174 4.340 0.021 0.000 0.209 497 L C 2.358 179.273 176.870 0.076 0.000 1.083 497 L CA 1.535 56.385 54.840 0.017 0.000 0.752 497 L CB -0.546 41.523 42.059 0.016 0.000 0.899 497 L HN 0.321 nan 8.230 nan 0.000 0.433 498 D N -0.124 120.312 120.400 0.061 0.000 2.178 498 D HA -0.122 4.531 4.640 0.021 0.000 0.202 498 D C 0.524 176.886 176.300 0.105 0.000 0.974 498 D CA 0.932 54.977 54.000 0.075 0.000 0.841 498 D CB -0.071 40.757 40.800 0.047 0.000 0.953 498 D HN 0.268 nan 8.370 nan 0.000 0.478 499 D N -0.114 120.344 120.400 0.097 0.000 2.934 499 D HA 0.043 4.696 4.640 0.021 0.000 0.237 499 D C 0.444 176.848 176.300 0.172 0.000 1.158 499 D CA -0.002 54.055 54.000 0.095 0.000 0.971 499 D CB -0.238 40.584 40.800 0.036 0.000 1.123 499 D HN 0.170 nan 8.370 nan 0.000 0.467 500 F N -0.278 119.697 119.950 0.042 0.000 2.102 500 F HA 0.127 4.666 4.527 0.019 0.000 0.245 500 F C 0.345 176.231 175.800 0.143 0.000 1.049 500 F CA -0.284 57.749 58.000 0.055 0.000 1.227 500 F CB 0.085 39.096 39.000 0.019 0.000 1.527 500 F HN 0.021 nan 8.300 nan 0.000 0.624 501 Y N 0.000 120.437 120.300 0.228 0.000 2.660 501 Y HA 0.000 4.560 4.550 0.017 0.000 0.201 501 Y CA 0.000 58.178 58.100 0.130 0.000 1.940 501 Y CB 0.000 38.479 38.460 0.032 0.000 1.050 501 Y HN 0.000 nan 8.280 nan 0.000 0.758