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 3key_1_A DATA FIRST_RESID 312 DATA SEQUENCE RTSAKSNLML ILLGLQMKEI SNSDLYKLKE VRSVVTSLAS FLFQQQNVGV DATA SEQUENCE MKSFDSLEKE AFRDLVNRLV SQGLIGLKDK TSETFDLLPL KNLFEYAEKR DATA SEQUENCE ISVLMKLQCY TGTVQLSHVQ EKLHLPYITT NGIVDVFKEC LKRTKKQYPE DATA SEQUENCE VLKNWWIDLD XXXXXXXXNS GILLHLEYAA AYS 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 312 R HA 0.000 nan 4.340 nan 0.000 0.208 312 R C 0.000 176.322 176.300 0.036 0.000 0.893 312 R CA 0.000 56.115 56.100 0.025 0.000 0.921 312 R CB 0.000 30.316 30.300 0.027 0.000 0.687 313 T N 0.803 115.374 114.554 0.028 0.000 2.912 313 T HA 0.598 4.948 4.350 0.001 0.000 0.299 313 T C -0.474 174.235 174.700 0.015 0.000 1.052 313 T CA -0.118 62.001 62.100 0.032 0.000 0.996 313 T CB 1.355 70.246 68.868 0.039 0.000 1.070 313 T HN 0.336 nan 8.240 nan 0.000 0.465 314 S N 3.073 118.780 115.700 0.013 0.000 2.589 314 S HA 0.495 4.965 4.470 0.001 0.000 0.265 314 S C 1.901 176.497 174.600 -0.007 0.000 1.342 314 S CA -0.095 58.100 58.200 -0.008 0.000 1.005 314 S CB 0.551 63.746 63.200 -0.009 0.000 0.909 314 S HN 1.080 nan 8.310 nan 0.000 0.555 315 A N 1.510 124.316 122.820 -0.023 0.000 1.908 315 A HA -0.125 4.196 4.320 0.001 0.000 0.218 315 A C 2.177 179.758 177.584 -0.005 0.000 1.181 315 A CA 1.829 53.858 52.037 -0.012 0.000 0.627 315 A CB -0.973 18.015 19.000 -0.020 0.000 0.818 315 A HN 0.961 nan 8.150 nan 0.000 0.445 316 K N -0.283 120.110 120.400 -0.011 0.000 2.032 316 K HA -0.142 4.179 4.320 0.001 0.000 0.209 316 K C 2.117 178.720 176.600 0.004 0.000 1.048 316 K CA 1.786 58.067 56.287 -0.010 0.000 0.927 316 K CB -0.246 32.246 32.500 -0.012 0.000 0.712 316 K HN 0.402 nan 8.250 nan 0.000 0.441 317 S N 1.045 116.755 115.700 0.017 0.000 2.423 317 S HA -0.030 4.440 4.470 0.001 0.000 0.231 317 S C 1.483 176.102 174.600 0.031 0.000 1.014 317 S CA 0.700 58.923 58.200 0.037 0.000 0.965 317 S CB -0.223 63.007 63.200 0.051 0.000 0.785 317 S HN 0.363 nan 8.310 nan 0.000 0.495 318 N N 1.518 120.229 118.700 0.017 0.000 2.142 318 N HA -0.021 4.720 4.740 0.001 0.000 0.186 318 N C 1.647 177.159 175.510 0.004 0.000 1.023 318 N CA 0.702 53.759 53.050 0.011 0.000 0.852 318 N CB -0.473 38.019 38.487 0.008 0.000 0.998 318 N HN 0.283 nan 8.380 nan 0.000 0.424 319 L N 1.196 122.421 121.223 0.005 0.000 2.093 319 L HA 0.032 4.373 4.340 0.001 0.000 0.208 319 L C 2.261 179.124 176.870 -0.011 0.000 1.085 319 L CA 1.295 56.135 54.840 -0.000 0.000 0.755 319 L CB -0.653 41.403 42.059 -0.005 0.000 0.904 319 L HN 0.123 nan 8.230 nan 0.000 0.435 320 M N -1.243 118.357 119.600 -0.000 0.000 2.080 320 M HA -0.255 4.225 4.480 0.001 0.000 0.260 320 M C 2.091 178.386 176.300 -0.009 0.000 1.068 320 M CA 2.016 57.326 55.300 0.016 0.000 1.109 320 M CB -0.192 32.449 32.600 0.069 0.000 1.342 320 M HN 0.356 nan 8.290 nan 0.000 0.405 321 L N -0.013 121.201 121.223 -0.015 0.000 2.131 321 L HA -0.202 4.138 4.340 0.001 0.000 0.210 321 L C 2.335 179.154 176.870 -0.085 0.000 1.092 321 L CA 0.999 55.796 54.840 -0.073 0.000 0.759 321 L CB -0.597 41.438 42.059 -0.039 0.000 0.903 321 L HN 0.417 nan 8.230 nan 0.000 0.435 322 I N -0.343 120.198 120.570 -0.048 0.000 2.202 322 I HA -0.296 3.874 4.170 0.001 0.000 0.242 322 I C 2.415 178.505 176.117 -0.045 0.000 1.091 322 I CA 1.258 62.534 61.300 -0.040 0.000 1.368 322 I CB -0.212 37.778 38.000 -0.017 0.000 1.058 322 I HN 0.202 nan 8.210 nan 0.000 0.410 323 L N 0.016 121.215 121.223 -0.040 0.000 2.042 323 L HA -0.239 4.101 4.340 0.001 0.000 0.210 323 L C 2.609 179.442 176.870 -0.062 0.000 1.076 323 L CA 1.012 55.831 54.840 -0.035 0.000 0.749 323 L CB -0.586 41.455 42.059 -0.031 0.000 0.893 323 L HN 0.287 nan 8.230 nan 0.000 0.432 324 L N 0.348 121.500 121.223 -0.118 0.000 2.079 324 L HA -0.101 4.240 4.340 0.001 0.000 0.210 324 L C 2.259 179.024 176.870 -0.175 0.000 1.081 324 L CA 2.097 56.812 54.840 -0.208 0.000 0.752 324 L CB -0.931 40.848 42.059 -0.466 0.000 0.896 324 L HN 0.139 nan 8.230 nan 0.000 0.433 325 G N -0.760 107.955 108.800 -0.141 0.000 2.572 325 G HA2 0.007 3.968 3.960 0.001 0.000 0.216 325 G HA3 0.007 3.968 3.960 0.001 0.000 0.216 325 G C 0.768 175.630 174.900 -0.063 0.000 1.133 325 G CA -0.216 44.822 45.100 -0.104 0.000 0.791 325 G HN 0.285 nan 8.290 nan 0.000 0.538 326 L N 1.184 122.379 121.223 -0.046 0.000 2.499 326 L HA 0.091 4.431 4.340 0.001 0.000 0.273 326 L C 0.306 177.165 176.870 -0.019 0.000 1.195 326 L CA -0.280 54.547 54.840 -0.021 0.000 0.882 326 L CB 0.766 42.824 42.059 -0.002 0.000 1.133 326 L HN 0.107 nan 8.230 nan 0.000 0.483 327 Q N 6.608 126.400 119.800 -0.012 0.000 3.181 327 Q HA 0.316 4.656 4.340 0.001 0.000 0.293 327 Q C -0.404 175.597 176.000 0.001 0.000 1.406 327 Q CA 0.222 56.020 55.803 -0.009 0.000 1.026 327 Q CB 0.123 28.855 28.738 -0.010 0.000 1.630 327 Q HN 0.604 nan 8.270 nan 0.000 0.553 328 M N -2.343 117.261 119.600 0.006 0.000 2.732 328 M HA 0.405 4.886 4.480 0.001 0.000 0.272 328 M C -0.482 175.831 176.300 0.022 0.000 1.203 328 M CA -0.811 54.499 55.300 0.016 0.000 0.841 328 M CB 1.448 34.063 32.600 0.025 0.000 1.685 328 M HN -0.171 nan 8.290 nan 0.000 0.492 329 K N 0.049 120.465 120.400 0.027 0.000 2.356 329 K HA 0.176 4.497 4.320 0.001 0.000 0.195 329 K C 0.089 176.718 176.600 0.048 0.000 1.037 329 K CA 0.693 56.999 56.287 0.032 0.000 1.014 329 K CB 0.519 33.034 32.500 0.026 0.000 0.815 329 K HN 0.716 nan 8.250 nan 0.000 0.507 330 E N 0.499 120.732 120.200 0.055 0.000 2.430 330 E HA 0.449 4.800 4.350 0.001 0.000 0.279 330 E C -1.629 175.027 176.600 0.092 0.000 1.003 330 E CA -0.913 55.535 56.400 0.079 0.000 0.801 330 E CB 1.904 31.638 29.700 0.057 0.000 1.313 330 E HN 0.010 nan 8.360 nan 0.000 0.459 331 I N 1.608 122.262 120.570 0.140 0.000 2.787 331 I HA 0.273 4.443 4.170 0.001 0.000 0.294 331 I C -1.070 175.175 176.117 0.213 0.000 1.365 331 I CA -0.464 60.930 61.300 0.156 0.000 1.029 331 I CB 2.205 40.302 38.000 0.161 0.000 1.313 331 I HN 0.824 nan 8.210 nan 0.000 0.431 332 S N 3.973 119.767 115.700 0.157 0.000 2.617 332 S HA 0.218 4.689 4.470 0.001 0.000 0.269 332 S C 0.710 175.481 174.600 0.285 0.000 1.292 332 S CA -0.198 58.086 58.200 0.141 0.000 1.010 332 S CB 1.426 64.671 63.200 0.075 0.000 0.944 332 S HN 0.806 nan 8.310 nan 0.000 0.536 333 N N 1.739 120.627 118.700 0.312 0.000 2.094 333 N HA -0.195 4.545 4.740 0.001 0.000 0.191 333 N C 1.931 177.673 175.510 0.386 0.000 1.023 333 N CA 2.142 55.516 53.050 0.540 0.000 0.857 333 N CB -0.439 38.300 38.487 0.418 0.000 1.013 333 N HN 0.786 nan 8.380 nan 0.000 0.426 334 S N -0.886 114.935 115.700 0.203 0.000 2.387 334 S HA -0.059 4.412 4.470 0.001 0.000 0.226 334 S C 1.454 176.130 174.600 0.127 0.000 1.026 334 S CA 1.055 59.327 58.200 0.120 0.000 0.972 334 S CB -0.297 62.941 63.200 0.062 0.000 0.814 334 S HN 0.225 nan 8.310 nan 0.000 0.477 335 D N 1.395 121.873 120.400 0.131 0.000 2.144 335 D HA 0.034 4.675 4.640 0.001 0.000 0.200 335 D C 1.855 178.225 176.300 0.115 0.000 0.978 335 D CA 0.630 54.692 54.000 0.104 0.000 0.833 335 D CB -0.454 40.401 40.800 0.092 0.000 0.961 335 D HN 0.349 nan 8.370 nan 0.000 0.470 336 L N -0.162 121.174 121.223 0.188 0.000 2.056 336 L HA -0.156 4.184 4.340 0.001 0.000 0.207 336 L C 2.134 179.063 176.870 0.097 0.000 1.078 336 L CA 1.532 56.490 54.840 0.197 0.000 0.749 336 L CB -0.843 41.426 42.059 0.351 0.000 0.901 336 L HN 0.035 nan 8.230 nan 0.000 0.433 337 Y N 0.134 120.332 120.300 -0.170 0.000 2.403 337 Y HA -0.197 4.354 4.550 0.001 0.000 0.291 337 Y C 2.130 177.871 175.900 -0.264 0.000 1.143 337 Y CA 1.522 59.298 58.100 -0.540 0.000 1.257 337 Y CB -0.027 37.955 38.460 -0.798 0.000 0.984 337 Y HN 0.215 nan 8.280 nan 0.000 0.550 338 K N 0.120 120.500 120.400 -0.033 0.000 2.418 338 K HA 0.077 4.398 4.320 0.001 0.000 0.195 338 K C 0.058 176.610 176.600 -0.081 0.000 1.035 338 K CA 0.023 56.282 56.287 -0.047 0.000 1.003 338 K CB 0.075 32.586 32.500 0.019 0.000 0.793 338 K HN 0.218 nan 8.250 nan 0.000 0.494 339 L N 1.976 123.152 121.223 -0.079 0.000 2.455 339 L HA 0.028 4.368 4.340 0.001 0.000 0.272 339 L C 1.692 178.506 176.870 -0.093 0.000 1.174 339 L CA -0.064 54.740 54.840 -0.061 0.000 0.869 339 L CB 0.570 42.611 42.059 -0.029 0.000 1.130 339 L HN 0.074 nan 8.230 nan 0.000 0.474 340 K N 2.562 122.922 120.400 -0.067 0.000 2.020 340 K HA -0.222 4.098 4.320 0.001 0.000 0.212 340 K C 1.588 178.149 176.600 -0.066 0.000 1.050 340 K CA 1.939 58.185 56.287 -0.067 0.000 0.929 340 K CB 0.088 32.561 32.500 -0.044 0.000 0.714 340 K HN 0.653 nan 8.250 nan 0.000 0.443 341 E N -0.132 120.039 120.200 -0.048 0.000 2.130 341 E HA -0.191 4.159 4.350 0.001 0.000 0.196 341 E C 1.944 178.519 176.600 -0.042 0.000 0.998 341 E CA 1.504 57.882 56.400 -0.037 0.000 0.806 341 E CB 0.061 29.745 29.700 -0.026 0.000 0.738 341 E HN 0.163 nan 8.360 nan 0.000 0.459 342 V N 1.052 120.931 119.914 -0.058 0.000 2.358 342 V HA -0.218 3.903 4.120 0.001 0.000 0.246 342 V C 2.234 178.251 176.094 -0.128 0.000 1.047 342 V CA 1.380 63.644 62.300 -0.060 0.000 1.035 342 V CB -0.393 31.395 31.823 -0.058 0.000 0.658 342 V HN 0.168 nan 8.190 nan 0.000 0.452 343 R N 0.494 120.870 120.500 -0.206 0.000 2.105 343 R HA -0.096 4.245 4.340 0.001 0.000 0.239 343 R C 2.511 178.749 176.300 -0.103 0.000 1.135 343 R CA 1.600 57.557 56.100 -0.237 0.000 0.967 343 R CB -1.236 28.927 30.300 -0.229 0.000 0.861 343 R HN 0.552 nan 8.270 nan 0.000 0.442 344 S N 0.560 116.224 115.700 -0.061 0.000 2.359 344 S HA -0.100 4.370 4.470 0.001 0.000 0.224 344 S C 2.208 176.810 174.600 0.003 0.000 1.035 344 S CA 1.475 59.663 58.200 -0.019 0.000 1.018 344 S CB -0.348 62.843 63.200 -0.016 0.000 0.876 344 S HN 0.052 nan 8.310 nan 0.000 0.448 345 V N 1.581 121.495 119.914 -0.000 0.000 2.295 345 V HA -0.144 3.976 4.120 0.001 0.000 0.246 345 V C 2.348 178.465 176.094 0.039 0.000 1.049 345 V CA 1.454 63.766 62.300 0.021 0.000 1.024 345 V CB -0.798 31.041 31.823 0.025 0.000 0.648 345 V HN 0.331 nan 8.190 nan 0.000 0.447 346 V N -0.126 119.805 119.914 0.029 0.000 2.295 346 V HA -0.273 3.848 4.120 0.001 0.000 0.246 346 V C 2.585 178.703 176.094 0.041 0.000 1.049 346 V CA 2.647 64.977 62.300 0.051 0.000 1.024 346 V CB -1.013 30.811 31.823 0.002 0.000 0.648 346 V HN 0.616 nan 8.190 nan 0.000 0.447 347 T N -0.715 113.865 114.554 0.044 0.000 2.746 347 T HA -0.222 4.128 4.350 0.001 0.000 0.267 347 T C 2.143 176.943 174.700 0.165 0.000 1.039 347 T CA 1.922 64.101 62.100 0.133 0.000 1.142 347 T CB -0.337 68.624 68.868 0.155 0.000 0.866 347 T HN 0.510 nan 8.240 nan 0.000 0.444 348 S N 0.633 116.402 115.700 0.115 0.000 2.356 348 S HA 0.004 4.474 4.470 0.001 0.000 0.223 348 S C 1.992 176.677 174.600 0.141 0.000 1.032 348 S CA 0.831 59.103 58.200 0.120 0.000 1.005 348 S CB -0.495 62.749 63.200 0.073 0.000 0.867 348 S HN 0.446 nan 8.310 nan 0.000 0.449 349 L N 0.764 122.054 121.223 0.112 0.000 2.093 349 L HA -0.021 4.320 4.340 0.001 0.000 0.208 349 L C 2.683 179.656 176.870 0.172 0.000 1.085 349 L CA 1.318 56.242 54.840 0.140 0.000 0.755 349 L CB -0.737 41.381 42.059 0.098 0.000 0.904 349 L HN 0.485 nan 8.230 nan 0.000 0.435 350 A N -0.366 122.490 122.820 0.060 0.000 1.933 350 A HA -0.236 4.084 4.320 0.001 0.000 0.218 350 A C 2.464 180.062 177.584 0.024 0.000 1.175 350 A CA 1.866 53.838 52.037 -0.109 0.000 0.628 350 A CB -0.710 17.979 19.000 -0.518 0.000 0.814 350 A HN 0.623 nan 8.150 nan 0.000 0.444 351 S N -1.266 114.574 115.700 0.233 0.000 2.402 351 S HA -0.159 4.312 4.470 0.001 0.000 0.229 351 S C 1.821 176.614 174.600 0.322 0.000 1.021 351 S CA 1.325 59.749 58.200 0.375 0.000 0.974 351 S CB -0.694 62.701 63.200 0.326 0.000 0.800 351 S HN 0.594 nan 8.310 nan 0.000 0.484 352 F N 2.135 122.172 119.950 0.144 0.000 2.163 352 F HA 0.177 4.704 4.527 0.001 0.000 0.297 352 F C 1.919 177.783 175.800 0.107 0.000 1.094 352 F CA 1.119 59.187 58.000 0.113 0.000 1.290 352 F CB -0.193 38.850 39.000 0.072 0.000 1.017 352 F HN 0.136 nan 8.300 nan 0.000 0.483 353 L N -0.692 120.557 121.223 0.043 0.000 2.083 353 L HA -0.202 4.138 4.340 0.001 0.000 0.209 353 L C 2.390 179.218 176.870 -0.070 0.000 1.083 353 L CA 1.293 56.087 54.840 -0.078 0.000 0.752 353 L CB -0.926 41.150 42.059 0.029 0.000 0.899 353 L HN 0.255 nan 8.230 nan 0.000 0.433 354 F N 1.126 121.036 119.950 -0.067 0.000 2.134 354 F HA -0.259 4.269 4.527 0.000 0.000 0.299 354 F C 2.680 178.444 175.800 -0.059 0.000 1.097 354 F CA 1.652 59.647 58.000 -0.008 0.000 1.264 354 F CB -0.186 38.893 39.000 0.131 0.000 1.001 354 F HN 0.077 nan 8.300 nan 0.000 0.479 355 Q N -0.573 119.219 119.800 -0.012 0.000 2.167 355 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 355 Q C 1.866 177.700 176.000 -0.277 0.000 0.970 355 Q CA 1.125 56.850 55.803 -0.130 0.000 0.855 355 Q CB -0.355 28.349 28.738 -0.055 0.000 0.911 355 Q HN 0.486 nan 8.270 nan 0.000 0.438 356 Q N 0.688 120.257 119.800 -0.385 0.000 2.472 356 Q HA 0.028 4.369 4.340 0.001 0.000 0.208 356 Q C 0.126 175.980 176.000 -0.243 0.000 0.958 356 Q CA 0.423 56.013 55.803 -0.355 0.000 0.932 356 Q CB 0.068 28.511 28.738 -0.491 0.000 1.007 356 Q HN 0.487 nan 8.270 nan 0.000 0.508 357 Q N 1.571 121.212 119.800 -0.265 0.000 2.286 357 Q HA 0.013 4.353 4.340 0.001 0.000 0.290 357 Q C -0.102 175.788 176.000 -0.183 0.000 1.049 357 Q CA -0.034 55.637 55.803 -0.220 0.000 0.923 357 Q CB 0.433 28.998 28.738 -0.289 0.000 1.183 357 Q HN 0.161 nan 8.270 nan 0.000 0.383 358 N N 0.655 119.280 118.700 -0.126 0.000 2.371 358 N HA 0.020 4.760 4.740 0.001 0.000 0.243 358 N C -0.342 175.111 175.510 -0.096 0.000 1.287 358 N CA -0.226 52.766 53.050 -0.096 0.000 0.911 358 N CB 0.568 39.015 38.487 -0.066 0.000 1.142 358 N HN 0.396 nan 8.380 nan 0.000 0.451 359 V N 0.526 120.395 119.914 -0.075 0.000 2.694 359 V HA 0.240 4.360 4.120 0.001 0.000 0.306 359 V C 1.393 177.455 176.094 -0.053 0.000 1.054 359 V CA 1.452 63.714 62.300 -0.064 0.000 1.161 359 V CB -0.168 31.628 31.823 -0.045 0.000 0.916 359 V HN 0.983 nan 8.190 nan 0.000 0.490 360 G N 3.783 112.553 108.800 -0.050 0.000 2.225 360 G HA2 -0.196 3.764 3.960 0.001 0.000 0.254 360 G HA3 -0.196 3.764 3.960 0.001 0.000 0.254 360 G C 0.044 174.920 174.900 -0.040 0.000 0.988 360 G CA 0.099 45.178 45.100 -0.036 0.000 0.625 360 G HN 1.494 nan 8.290 nan 0.000 0.527 361 V N 2.298 122.175 119.914 -0.062 0.000 2.370 361 V HA 0.769 4.890 4.120 0.001 0.000 0.279 361 V C 0.228 176.270 176.094 -0.086 0.000 1.029 361 V CA -0.142 62.120 62.300 -0.063 0.000 0.870 361 V CB 1.531 33.311 31.823 -0.073 0.000 0.984 361 V HN 0.298 nan 8.190 nan 0.000 0.451 362 M N 5.425 125.001 119.600 -0.040 0.000 2.106 362 M HA 0.413 4.893 4.480 0.001 0.000 0.241 362 M C -0.659 175.672 176.300 0.052 0.000 0.946 362 M CA -0.379 54.916 55.300 -0.009 0.000 1.024 362 M CB 1.708 34.322 32.600 0.024 0.000 2.191 362 M HN 0.567 nan 8.290 nan 0.000 0.429 363 K N 0.781 121.220 120.400 0.066 0.000 2.090 363 K HA 0.566 4.887 4.320 0.001 0.000 0.249 363 K C 0.609 177.303 176.600 0.156 0.000 0.995 363 K CA -0.451 55.888 56.287 0.086 0.000 0.914 363 K CB 1.380 33.913 32.500 0.055 0.000 1.057 363 K HN 0.644 nan 8.250 nan 0.000 0.462 364 S N 0.361 116.139 115.700 0.131 0.000 2.573 364 S HA -0.003 4.467 4.470 0.001 0.000 0.277 364 S C 0.908 175.631 174.600 0.205 0.000 1.346 364 S CA -0.441 57.857 58.200 0.164 0.000 1.034 364 S CB 0.230 63.501 63.200 0.117 0.000 0.879 364 S HN 0.607 nan 8.310 nan 0.000 0.528 365 F N 1.540 121.537 119.950 0.080 0.000 2.171 365 F HA -0.122 4.405 4.527 0.000 0.000 0.300 365 F C 2.299 178.146 175.800 0.078 0.000 1.090 365 F CA 2.124 60.166 58.000 0.069 0.000 1.293 365 F CB -0.370 38.628 39.000 -0.003 0.000 1.013 365 F HN 0.914 nan 8.300 nan 0.000 0.486 366 D N -1.068 119.445 120.400 0.189 0.000 2.123 366 D HA -0.209 4.432 4.640 0.001 0.000 0.196 366 D C 2.251 178.579 176.300 0.048 0.000 0.992 366 D CA 1.510 55.580 54.000 0.117 0.000 0.833 366 D CB -0.074 40.799 40.800 0.122 0.000 0.954 366 D HN 0.340 nan 8.370 nan 0.000 0.455 367 S N -0.394 115.333 115.700 0.045 0.000 2.368 367 S HA -0.062 4.409 4.470 0.001 0.000 0.225 367 S C 2.283 176.882 174.600 -0.001 0.000 1.030 367 S CA 0.485 58.702 58.200 0.028 0.000 0.999 367 S CB -0.169 63.055 63.200 0.040 0.000 0.844 367 S HN 0.290 nan 8.310 nan 0.000 0.459 368 L N 0.920 122.113 121.223 -0.050 0.000 2.093 368 L HA -0.082 4.258 4.340 0.001 0.000 0.208 368 L C 2.539 179.333 176.870 -0.127 0.000 1.085 368 L CA 1.270 56.048 54.840 -0.104 0.000 0.755 368 L CB -0.498 41.453 42.059 -0.180 0.000 0.904 368 L HN 0.365 nan 8.230 nan 0.000 0.435 369 E N 0.229 120.326 120.200 -0.173 0.000 2.072 369 E HA -0.208 4.142 4.350 0.001 0.000 0.191 369 E C 2.161 178.860 176.600 0.165 0.000 0.985 369 E CA 1.011 57.386 56.400 -0.042 0.000 0.801 369 E CB 0.033 29.732 29.700 -0.002 0.000 0.750 369 E HN 0.415 nan 8.360 nan 0.000 0.452 370 K N 0.768 121.250 120.400 0.135 0.000 2.148 370 K HA -0.176 4.144 4.320 0.001 0.000 0.204 370 K C 2.150 178.847 176.600 0.161 0.000 1.050 370 K CA 1.104 57.474 56.287 0.137 0.000 0.942 370 K CB 0.004 32.506 32.500 0.003 0.000 0.724 370 K HN 0.119 nan 8.250 nan 0.000 0.446 371 E N 0.753 121.010 120.200 0.094 0.000 2.107 371 E HA -0.138 4.213 4.350 0.001 0.000 0.191 371 E C 1.882 178.538 176.600 0.094 0.000 0.982 371 E CA 0.816 57.261 56.400 0.074 0.000 0.809 371 E CB 0.037 29.760 29.700 0.039 0.000 0.756 371 E HN 0.293 nan 8.360 nan 0.000 0.459 372 A N 0.752 123.640 122.820 0.114 0.000 1.898 372 A HA -0.150 4.170 4.320 0.001 0.000 0.216 372 A C 1.977 179.664 177.584 0.172 0.000 1.181 372 A CA 1.178 53.289 52.037 0.123 0.000 0.620 372 A CB -0.870 18.192 19.000 0.104 0.000 0.819 372 A HN 0.511 nan 8.150 nan 0.000 0.442 373 F N 0.815 120.824 119.950 0.099 0.000 2.134 373 F HA -0.155 4.372 4.527 0.001 0.000 0.299 373 F C 2.352 178.200 175.800 0.079 0.000 1.097 373 F CA 1.983 60.061 58.000 0.130 0.000 1.264 373 F CB -0.279 38.908 39.000 0.311 0.000 1.001 373 F HN 0.211 nan 8.300 nan 0.000 0.479 374 R N 0.352 120.844 120.500 -0.013 0.000 2.092 374 R HA -0.153 4.187 4.340 0.001 0.000 0.231 374 R C 1.721 177.952 176.300 -0.116 0.000 1.119 374 R CA 2.002 58.026 56.100 -0.126 0.000 0.970 374 R CB -0.696 29.607 30.300 0.005 0.000 0.864 374 R HN 0.248 nan 8.270 nan 0.000 0.440 375 D N 0.848 121.223 120.400 -0.042 0.000 2.117 375 D HA -0.139 4.502 4.640 0.001 0.000 0.197 375 D C 2.073 178.334 176.300 -0.065 0.000 0.987 375 D CA 1.057 55.040 54.000 -0.028 0.000 0.829 375 D CB -0.239 40.572 40.800 0.019 0.000 0.961 375 D HN 0.240 nan 8.370 nan 0.000 0.460 376 L N 0.669 121.843 121.223 -0.082 0.000 1.994 376 L HA -0.154 4.187 4.340 0.001 0.000 0.208 376 L C 2.675 179.434 176.870 -0.186 0.000 1.071 376 L CA 1.065 55.844 54.840 -0.102 0.000 0.745 376 L CB -0.727 41.294 42.059 -0.062 0.000 0.892 376 L HN 0.040 nan 8.230 nan 0.000 0.431 377 V N -2.431 117.279 119.914 -0.340 0.000 2.343 377 V HA -0.209 3.911 4.120 0.001 0.000 0.247 377 V C 2.130 178.085 176.094 -0.231 0.000 1.051 377 V CA 2.039 64.087 62.300 -0.420 0.000 1.036 377 V CB -0.903 30.509 31.823 -0.685 0.000 0.654 377 V HN 0.410 nan 8.190 nan 0.000 0.451 378 N N 0.912 119.523 118.700 -0.149 0.000 2.223 378 N HA -0.089 4.652 4.740 0.001 0.000 0.185 378 N C 1.970 177.450 175.510 -0.050 0.000 1.016 378 N CA 1.766 54.778 53.050 -0.063 0.000 0.863 378 N CB -0.498 37.965 38.487 -0.039 0.000 0.983 378 N HN 0.583 nan 8.380 nan 0.000 0.429 379 R N 0.379 120.843 120.500 -0.060 0.000 2.081 379 R HA 0.026 4.366 4.340 0.001 0.000 0.235 379 R C 2.171 178.451 176.300 -0.034 0.000 1.131 379 R CA 0.793 56.870 56.100 -0.039 0.000 0.960 379 R CB -0.372 29.907 30.300 -0.035 0.000 0.856 379 R HN 0.219 nan 8.270 nan 0.000 0.436 380 L N 0.085 121.274 121.223 -0.057 0.000 2.027 380 L HA -0.154 4.186 4.340 0.001 0.000 0.206 380 L C 2.411 179.274 176.870 -0.012 0.000 1.074 380 L CA 0.999 55.813 54.840 -0.043 0.000 0.745 380 L CB -0.515 41.491 42.059 -0.087 0.000 0.898 380 L HN 0.020 nan 8.230 nan 0.000 0.433 381 V N -0.850 119.057 119.914 -0.012 0.000 2.407 381 V HA -0.300 3.820 4.120 0.001 0.000 0.248 381 V C 2.709 178.831 176.094 0.047 0.000 1.055 381 V CA 2.026 64.358 62.300 0.053 0.000 1.049 381 V CB -0.469 31.408 31.823 0.091 0.000 0.662 381 V HN 0.478 nan 8.190 nan 0.000 0.455 382 S N -0.725 114.981 115.700 0.010 0.000 2.419 382 S HA -0.225 4.245 4.470 0.001 0.000 0.233 382 S C 1.855 176.456 174.600 0.002 0.000 1.016 382 S CA 1.524 59.718 58.200 -0.009 0.000 0.974 382 S CB -0.197 62.992 63.200 -0.018 0.000 0.786 382 S HN 0.745 nan 8.310 nan 0.000 0.492 383 Q N -0.628 119.182 119.800 0.017 0.000 2.360 383 Q HA 0.257 4.597 4.340 0.001 0.000 0.202 383 Q C 1.294 177.325 176.000 0.052 0.000 0.915 383 Q CA 0.360 56.178 55.803 0.025 0.000 0.943 383 Q CB 0.362 29.111 28.738 0.018 0.000 1.064 383 Q HN 0.674 nan 8.270 nan 0.000 0.511 384 G N 0.999 109.847 108.800 0.080 0.000 2.148 384 G HA2 -0.293 3.667 3.960 0.001 0.000 0.254 384 G HA3 -0.293 3.667 3.960 0.001 0.000 0.254 384 G C 0.679 175.628 174.900 0.081 0.000 0.981 384 G CA 0.302 45.475 45.100 0.122 0.000 0.670 384 G HN 0.353 nan 8.290 nan 0.000 0.528 385 L N -0.151 121.107 121.223 0.059 0.000 2.156 385 L HA 0.272 4.612 4.340 0.001 0.000 0.208 385 L C 1.696 178.602 176.870 0.060 0.000 1.095 385 L CA 1.614 56.485 54.840 0.053 0.000 0.770 385 L CB -0.258 41.827 42.059 0.044 0.000 0.914 385 L HN 0.658 nan 8.230 nan 0.000 0.439 386 I N -4.128 116.480 120.570 0.063 0.000 2.994 386 I HA 0.768 4.939 4.170 0.001 0.000 0.306 386 I C -0.357 175.842 176.117 0.137 0.000 1.195 386 I CA -0.861 60.489 61.300 0.084 0.000 1.001 386 I CB 1.959 39.984 38.000 0.042 0.000 1.244 386 I HN -0.194 nan 8.210 nan 0.000 0.437 387 G N 2.840 111.742 108.800 0.171 0.000 2.537 387 G HA2 0.615 4.575 3.960 0.001 0.000 0.308 387 G HA3 0.615 4.575 3.960 0.001 0.000 0.308 387 G C -1.664 173.379 174.900 0.238 0.000 1.237 387 G CA -0.841 44.371 45.100 0.187 0.000 0.968 387 G HN 0.578 nan 8.290 nan 0.000 0.481 388 L N 0.988 122.314 121.223 0.171 0.000 2.302 388 L HA 0.347 4.687 4.340 0.001 0.000 0.285 388 L C 1.830 178.691 176.870 -0.015 0.000 1.090 388 L CA -0.573 54.278 54.840 0.019 0.000 0.866 388 L CB 0.439 42.491 42.059 -0.011 0.000 1.244 388 L HN 0.780 nan 8.230 nan 0.000 0.435 389 K N 1.399 121.782 120.400 -0.029 0.000 2.217 389 K HA 0.004 4.324 4.320 0.001 0.000 0.202 389 K C -0.136 176.437 176.600 -0.046 0.000 1.051 389 K CA 1.107 57.383 56.287 -0.020 0.000 0.952 389 K CB 0.119 32.616 32.500 -0.005 0.000 0.736 389 K HN 0.487 nan 8.250 nan 0.000 0.453 390 D N -0.048 120.297 120.400 -0.092 0.000 2.479 390 D HA 0.134 4.774 4.640 0.001 0.000 0.246 390 D C 0.067 176.296 176.300 -0.119 0.000 1.336 390 D CA -0.624 53.325 54.000 -0.084 0.000 0.967 390 D CB 1.733 42.492 40.800 -0.069 0.000 1.275 390 D HN 0.047 nan 8.370 nan 0.000 0.577 391 K N 1.674 122.022 120.400 -0.086 0.000 2.026 391 K HA -0.151 4.169 4.320 0.001 0.000 0.208 391 K C 1.767 178.321 176.600 -0.077 0.000 1.048 391 K CA 2.285 58.521 56.287 -0.086 0.000 0.929 391 K CB -0.463 32.009 32.500 -0.046 0.000 0.713 391 K HN 0.392 nan 8.250 nan 0.000 0.439 392 T N -0.920 113.601 114.554 -0.055 0.000 2.699 392 T HA -0.162 4.188 4.350 0.001 0.000 0.268 392 T C 1.719 176.390 174.700 -0.049 0.000 1.036 392 T CA 2.272 64.347 62.100 -0.043 0.000 1.147 392 T CB -0.543 68.307 68.868 -0.030 0.000 0.862 392 T HN 0.455 nan 8.240 nan 0.000 0.446 393 S N -0.248 115.414 115.700 -0.063 0.000 2.556 393 S HA 0.218 4.688 4.470 0.001 0.000 0.216 393 S C 0.227 174.768 174.600 -0.098 0.000 0.970 393 S CA 0.151 58.314 58.200 -0.061 0.000 0.912 393 S CB -0.081 63.089 63.200 -0.049 0.000 0.790 393 S HN 0.546 nan 8.310 nan 0.000 0.504 394 E N 1.133 121.239 120.200 -0.157 0.000 2.271 394 E HA -0.126 4.224 4.350 0.001 0.000 0.223 394 E C -0.978 175.364 176.600 -0.429 0.000 1.223 394 E CA 0.837 57.064 56.400 -0.287 0.000 0.704 394 E CB -2.463 27.143 29.700 -0.156 0.000 1.194 394 E HN 0.589 nan 8.360 nan 0.000 0.375 395 T N 0.766 115.089 114.554 -0.384 0.000 2.794 395 T HA 0.579 4.930 4.350 0.001 0.000 0.280 395 T C 0.307 174.771 174.700 -0.393 0.000 0.987 395 T CA -0.396 61.531 62.100 -0.289 0.000 0.993 395 T CB 0.448 69.252 68.868 -0.108 0.000 0.939 395 T HN 0.035 nan 8.240 nan 0.000 0.449 396 F N 1.789 121.762 119.950 0.038 0.000 2.399 396 F HA 0.379 4.907 4.527 0.001 0.000 0.334 396 F C 0.816 176.634 175.800 0.029 0.000 1.097 396 F CA -1.048 56.972 58.000 0.033 0.000 1.076 396 F CB 0.894 39.915 39.000 0.035 0.000 1.162 396 F HN 0.380 nan 8.300 nan 0.000 0.495 397 D N 2.879 123.403 120.400 0.207 0.000 2.280 397 D HA 0.254 4.894 4.640 0.001 0.000 0.243 397 D C 0.304 176.681 176.300 0.128 0.000 1.129 397 D CA -0.024 54.050 54.000 0.124 0.000 0.848 397 D CB 1.027 41.876 40.800 0.082 0.000 1.107 397 D HN 0.503 nan 8.370 nan 0.000 0.471 398 L N 3.609 124.890 121.223 0.097 0.000 2.585 398 L HA 0.123 4.463 4.340 0.001 0.000 0.226 398 L C 2.104 179.010 176.870 0.059 0.000 1.113 398 L CA -0.119 54.766 54.840 0.075 0.000 0.876 398 L CB 0.081 42.175 42.059 0.060 0.000 1.072 398 L HN 0.403 nan 8.230 nan 0.000 0.468 399 L N 0.522 121.778 121.223 0.055 0.000 2.083 399 L HA -0.139 4.201 4.340 0.001 0.000 0.209 399 L C -0.189 176.714 176.870 0.055 0.000 1.083 399 L CA 1.455 56.324 54.840 0.049 0.000 0.752 399 L CB -1.584 40.499 42.059 0.039 0.000 0.899 399 L HN 0.233 nan 8.230 nan 0.000 0.433 400 P HA -0.202 nan 4.420 nan 0.000 0.215 400 P C 1.751 179.091 177.300 0.067 0.000 1.157 400 P CA 1.116 64.247 63.100 0.051 0.000 0.868 400 P CB 0.064 31.794 31.700 0.049 0.000 0.788 401 L N 0.179 121.454 121.223 0.086 0.000 2.017 401 L HA -0.155 4.185 4.340 0.001 0.000 0.208 401 L C 1.929 178.916 176.870 0.195 0.000 1.073 401 L CA 2.062 56.984 54.840 0.137 0.000 0.745 401 L CB -1.152 40.974 42.059 0.112 0.000 0.894 401 L HN -0.175 nan 8.230 nan 0.000 0.432 402 K N -0.675 119.795 120.400 0.117 0.000 2.148 402 K HA -0.094 4.227 4.320 0.001 0.000 0.204 402 K C 1.822 178.499 176.600 0.128 0.000 1.050 402 K CA 1.248 57.598 56.287 0.105 0.000 0.942 402 K CB -0.279 32.245 32.500 0.041 0.000 0.724 402 K HN 0.378 nan 8.250 nan 0.000 0.446 403 N N 1.117 119.877 118.700 0.100 0.000 2.270 403 N HA -0.071 4.670 4.740 0.001 0.000 0.181 403 N C 1.820 177.390 175.510 0.101 0.000 1.016 403 N CA 0.863 53.969 53.050 0.093 0.000 0.870 403 N CB -0.099 38.430 38.487 0.071 0.000 0.979 403 N HN 0.129 nan 8.380 nan 0.000 0.431 404 L N -0.639 120.629 121.223 0.075 0.000 2.093 404 L HA -0.080 4.260 4.340 0.001 0.000 0.208 404 L C 1.957 178.801 176.870 -0.044 0.000 1.085 404 L CA 0.903 55.740 54.840 -0.004 0.000 0.755 404 L CB -0.338 41.695 42.059 -0.043 0.000 0.904 404 L HN 0.015 nan 8.230 nan 0.000 0.435 405 F N 0.365 120.283 119.950 -0.054 0.000 2.146 405 F HA -0.195 4.332 4.527 0.001 0.000 0.298 405 F C 2.562 178.309 175.800 -0.087 0.000 1.096 405 F CA 1.426 59.366 58.000 -0.101 0.000 1.275 405 F CB -0.102 38.850 39.000 -0.079 0.000 1.008 405 F HN 0.050 nan 8.300 nan 0.000 0.480 406 E N -1.025 119.265 120.200 0.150 0.000 2.051 406 E HA -0.295 4.055 4.350 0.001 0.000 0.192 406 E C 2.021 178.648 176.600 0.045 0.000 0.991 406 E CA 1.540 57.989 56.400 0.081 0.000 0.799 406 E CB -0.447 29.302 29.700 0.082 0.000 0.748 406 E HN 0.483 nan 8.360 nan 0.000 0.449 407 Y N 1.079 121.343 120.300 -0.060 0.000 2.114 407 Y HA -0.313 4.238 4.550 0.001 0.000 0.282 407 Y C 2.129 177.942 175.900 -0.145 0.000 1.165 407 Y CA 1.825 59.886 58.100 -0.065 0.000 1.148 407 Y CB -0.456 37.984 38.460 -0.034 0.000 0.972 407 Y HN 0.025 nan 8.280 nan 0.000 0.504 408 A N 0.077 122.813 122.820 -0.140 0.000 1.877 408 A HA -0.215 4.106 4.320 0.001 0.000 0.216 408 A C 2.062 179.390 177.584 -0.426 0.000 1.186 408 A CA 1.919 53.541 52.037 -0.692 0.000 0.620 408 A CB -0.829 17.322 19.000 -1.416 0.000 0.822 408 A HN 0.635 nan 8.150 nan 0.000 0.443 409 E N -0.170 119.870 120.200 -0.266 0.000 2.085 409 E HA -0.214 4.137 4.350 0.001 0.000 0.194 409 E C 2.099 178.615 176.600 -0.141 0.000 0.994 409 E CA 1.666 57.970 56.400 -0.159 0.000 0.801 409 E CB -0.139 29.523 29.700 -0.064 0.000 0.743 409 E HN 0.602 nan 8.360 nan 0.000 0.453 410 K N 0.221 120.535 120.400 -0.143 0.000 2.057 410 K HA -0.146 4.174 4.320 0.001 0.000 0.206 410 K C 2.229 178.736 176.600 -0.154 0.000 1.050 410 K CA 1.067 57.270 56.287 -0.141 0.000 0.935 410 K CB -0.068 32.342 32.500 -0.151 0.000 0.715 410 K HN -0.112 nan 8.250 nan 0.000 0.439 411 R N 1.811 122.195 120.500 -0.193 0.000 2.073 411 R HA -0.062 4.278 4.340 0.001 0.000 0.234 411 R C 1.881 178.164 176.300 -0.027 0.000 1.134 411 R CA 1.496 57.528 56.100 -0.115 0.000 0.952 411 R CB -0.755 29.530 30.300 -0.025 0.000 0.850 411 R HN 0.166 nan 8.270 nan 0.000 0.433 412 I N 0.152 120.715 120.570 -0.013 0.000 2.208 412 I HA -0.296 3.875 4.170 0.001 0.000 0.245 412 I C 2.437 178.513 176.117 -0.068 0.000 1.097 412 I CA 1.728 63.018 61.300 -0.018 0.000 1.363 412 I CB -0.464 37.495 38.000 -0.068 0.000 1.051 412 I HN 0.310 nan 8.210 nan 0.000 0.413 413 S N 0.154 115.788 115.700 -0.110 0.000 2.359 413 S HA -0.201 4.270 4.470 0.001 0.000 0.224 413 S C 2.143 176.685 174.600 -0.096 0.000 1.035 413 S CA 1.828 59.946 58.200 -0.138 0.000 1.018 413 S CB -0.413 62.703 63.200 -0.139 0.000 0.876 413 S HN 0.334 nan 8.310 nan 0.000 0.448 414 V N 1.567 121.437 119.914 -0.073 0.000 2.427 414 V HA -0.032 4.088 4.120 0.001 0.000 0.248 414 V C 2.221 178.300 176.094 -0.025 0.000 1.051 414 V CA 1.841 64.110 62.300 -0.051 0.000 1.048 414 V CB -0.491 31.300 31.823 -0.054 0.000 0.666 414 V HN 0.594 nan 8.190 nan 0.000 0.456 415 L N -0.925 120.293 121.223 -0.009 0.000 2.042 415 L HA -0.235 4.106 4.340 0.001 0.000 0.210 415 L C 2.631 179.545 176.870 0.073 0.000 1.076 415 L CA 2.255 57.113 54.840 0.030 0.000 0.749 415 L CB -0.459 41.627 42.059 0.046 0.000 0.893 415 L HN 0.335 nan 8.230 nan 0.000 0.432 416 M N -0.662 118.983 119.600 0.075 0.000 2.132 416 M HA -0.211 4.269 4.480 0.001 0.000 0.263 416 M C 2.185 178.503 176.300 0.029 0.000 1.065 416 M CA 1.710 57.096 55.300 0.142 0.000 1.122 416 M CB -0.318 32.300 32.600 0.030 0.000 1.365 416 M HN 0.090 nan 8.290 nan 0.000 0.411 417 K N 0.389 120.781 120.400 -0.013 0.000 2.280 417 K HA -0.053 4.267 4.320 0.001 0.000 0.202 417 K C 1.464 178.076 176.600 0.019 0.000 1.047 417 K CA 0.847 57.143 56.287 0.015 0.000 0.942 417 K CB -0.078 32.409 32.500 -0.021 0.000 0.739 417 K HN 0.358 nan 8.250 nan 0.000 0.457 418 L N 0.135 121.348 121.223 -0.016 0.000 2.607 418 L HA 0.071 4.412 4.340 0.001 0.000 0.228 418 L C 0.361 177.162 176.870 -0.116 0.000 1.123 418 L CA -0.077 54.736 54.840 -0.045 0.000 0.890 418 L CB 0.030 42.074 42.059 -0.026 0.000 1.103 418 L HN 0.229 nan 8.230 nan 0.000 0.468 419 Q N 0.480 120.162 119.800 -0.196 0.000 2.451 419 Q HA -0.277 4.064 4.340 0.001 0.000 0.305 419 Q C -0.131 175.617 176.000 -0.420 0.000 1.345 419 Q CA 0.079 55.551 55.803 -0.553 0.000 0.854 419 Q CB -1.011 27.364 28.738 -0.605 0.000 1.162 419 Q HN 0.530 nan 8.270 nan 0.000 0.440 420 C N 0.383 119.615 119.300 -0.113 0.000 2.514 420 C HA 0.340 4.801 4.460 0.001 0.000 0.392 420 C C 1.130 176.145 174.990 0.042 0.000 1.294 420 C CA -0.307 58.701 59.018 -0.018 0.000 1.957 420 C CB -0.002 27.766 27.740 0.046 0.000 2.541 420 C HN 0.601 nan 8.230 nan 0.000 0.569 421 Y N 2.587 123.044 120.300 0.262 0.000 2.476 421 Y HA 0.214 4.764 4.550 0.001 0.000 0.283 421 Y C 1.448 177.439 175.900 0.152 0.000 1.109 421 Y CA 0.407 58.659 58.100 0.254 0.000 1.246 421 Y CB 0.135 38.730 38.460 0.225 0.000 1.068 421 Y HN 0.621 nan 8.280 nan 0.000 0.552 422 T N 0.071 114.753 114.554 0.213 0.000 3.109 422 T HA 0.639 4.989 4.350 0.001 0.000 0.311 422 T C -0.324 174.371 174.700 -0.008 0.000 1.011 422 T CA -0.689 61.428 62.100 0.028 0.000 1.026 422 T CB 1.497 70.380 68.868 0.024 0.000 1.047 422 T HN 0.230 nan 8.240 nan 0.000 0.448 423 G N 1.357 110.114 108.800 -0.072 0.000 2.667 423 G HA2 0.612 4.573 3.960 0.001 0.000 0.298 423 G HA3 0.612 4.573 3.960 0.001 0.000 0.298 423 G C -0.832 174.008 174.900 -0.101 0.000 1.377 423 G CA -0.533 44.535 45.100 -0.055 0.000 0.964 423 G HN 0.589 nan 8.290 nan 0.000 0.493 424 T N 0.434 114.941 114.554 -0.078 0.000 2.882 424 T HA 0.517 4.868 4.350 0.001 0.000 0.287 424 T C -0.277 174.362 174.700 -0.102 0.000 0.992 424 T CA -0.186 61.853 62.100 -0.101 0.000 1.076 424 T CB 1.618 70.438 68.868 -0.081 0.000 0.961 424 T HN 0.316 nan 8.240 nan 0.000 0.490 425 V N 4.297 124.121 119.914 -0.150 0.000 2.380 425 V HA 0.279 4.399 4.120 0.001 0.000 0.286 425 V C -0.103 175.904 176.094 -0.144 0.000 1.015 425 V CA -0.800 61.422 62.300 -0.130 0.000 0.834 425 V CB 1.385 33.041 31.823 -0.278 0.000 1.009 425 V HN 0.830 nan 8.190 nan 0.000 0.428 426 Q N 2.743 122.434 119.800 -0.182 0.000 2.286 426 Q HA 0.229 4.569 4.340 0.001 0.000 0.257 426 Q C 0.972 176.869 176.000 -0.170 0.000 0.941 426 Q CA -0.528 55.107 55.803 -0.280 0.000 0.912 426 Q CB 1.985 30.321 28.738 -0.670 0.000 1.192 426 Q HN 0.673 nan 8.270 nan 0.000 0.410 427 L N 3.382 124.532 121.223 -0.122 0.000 2.012 427 L HA -0.275 4.065 4.340 0.001 0.000 0.210 427 L C 2.175 179.016 176.870 -0.047 0.000 1.073 427 L CA 2.659 57.456 54.840 -0.072 0.000 0.748 427 L CB -0.753 41.275 42.059 -0.053 0.000 0.891 427 L HN 0.828 nan 8.230 nan 0.000 0.431 428 S N -1.902 113.771 115.700 -0.044 0.000 2.383 428 S HA -0.280 4.190 4.470 0.001 0.000 0.229 428 S C 1.947 176.613 174.600 0.110 0.000 1.030 428 S CA 1.504 59.717 58.200 0.023 0.000 1.002 428 S CB -1.268 61.957 63.200 0.041 0.000 0.829 428 S HN 0.729 nan 8.310 nan 0.000 0.467 429 H N 0.441 119.496 119.070 -0.024 0.000 2.357 429 H HA 0.015 4.572 4.556 0.001 0.000 0.301 429 H C 2.241 177.537 175.328 -0.053 0.000 1.082 429 H CA 1.250 57.293 56.048 -0.008 0.000 1.342 429 H CB -0.099 29.690 29.762 0.045 0.000 1.389 429 H HN 0.283 nan 8.280 nan 0.000 0.511 430 V N 1.244 121.165 119.914 0.012 0.000 2.358 430 V HA -0.256 3.864 4.120 0.001 0.000 0.246 430 V C 2.186 178.150 176.094 -0.217 0.000 1.047 430 V CA 1.694 63.830 62.300 -0.272 0.000 1.035 430 V CB -0.480 31.149 31.823 -0.323 0.000 0.658 430 V HN 0.468 nan 8.190 nan 0.000 0.452 431 Q N -0.257 119.476 119.800 -0.112 0.000 2.084 431 Q HA -0.265 4.075 4.340 0.001 0.000 0.202 431 Q C 2.311 178.235 176.000 -0.128 0.000 0.978 431 Q CA 1.828 57.574 55.803 -0.094 0.000 0.844 431 Q CB -0.184 28.531 28.738 -0.038 0.000 0.898 431 Q HN 0.612 nan 8.270 nan 0.000 0.426 432 E N 1.348 121.481 120.200 -0.111 0.000 2.072 432 E HA -0.189 4.162 4.350 0.001 0.000 0.190 432 E C 1.772 178.173 176.600 -0.331 0.000 0.982 432 E CA 1.257 57.556 56.400 -0.169 0.000 0.803 432 E CB 0.027 29.680 29.700 -0.079 0.000 0.755 432 E HN 0.033 nan 8.360 nan 0.000 0.453 433 K N 0.010 120.283 120.400 -0.211 0.000 2.097 433 K HA -0.019 4.301 4.320 0.001 0.000 0.206 433 K C 1.511 177.964 176.600 -0.245 0.000 1.049 433 K CA 1.462 57.648 56.287 -0.168 0.000 0.933 433 K CB -0.131 32.396 32.500 0.044 0.000 0.717 433 K HN 0.280 nan 8.250 nan 0.000 0.442 434 L N -0.738 120.339 121.223 -0.243 0.000 2.693 434 L HA 0.223 4.564 4.340 0.001 0.000 0.235 434 L C -0.551 176.306 176.870 -0.022 0.000 1.127 434 L CA -0.232 54.548 54.840 -0.099 0.000 0.914 434 L CB -0.385 41.620 42.059 -0.091 0.000 1.193 434 L HN 0.305 nan 8.230 nan 0.000 0.502 435 H N -0.138 118.907 119.070 -0.042 0.000 2.748 435 H HA -0.138 4.419 4.556 0.001 0.000 0.322 435 H C -0.410 174.871 175.328 -0.080 0.000 1.208 435 H CA 0.336 56.353 56.048 -0.051 0.000 1.151 435 H CB -1.925 27.811 29.762 -0.043 0.000 1.505 435 H HN 0.238 nan 8.280 nan 0.000 0.429 436 L N 0.720 121.919 121.223 -0.039 0.000 2.457 436 L HA 0.243 4.583 4.340 0.001 0.000 0.252 436 L C -1.602 175.230 176.870 -0.065 0.000 1.132 436 L CA -1.740 53.060 54.840 -0.067 0.000 0.938 436 L CB 1.431 43.461 42.059 -0.049 0.000 1.246 436 L HN 0.017 nan 8.230 nan 0.000 0.476 437 P HA -0.159 nan 4.420 nan 0.000 0.219 437 P C 0.998 178.409 177.300 0.185 0.000 1.146 437 P CA 1.372 64.469 63.100 -0.005 0.000 0.808 437 P CB 0.107 31.774 31.700 -0.054 0.000 0.779 438 Y N -1.598 118.705 120.300 0.005 0.000 2.529 438 Y HA 0.126 4.676 4.550 0.001 0.000 0.290 438 Y C 1.442 177.341 175.900 -0.002 0.000 1.177 438 Y CA -1.008 57.094 58.100 0.004 0.000 1.305 438 Y CB 0.054 38.521 38.460 0.012 0.000 1.047 438 Y HN -0.025 nan 8.280 nan 0.000 0.522 439 I N 2.238 122.886 120.570 0.129 0.000 2.648 439 I HA -0.016 4.155 4.170 0.001 0.000 0.284 439 I C 0.611 176.755 176.117 0.046 0.000 1.153 439 I CA 0.296 61.634 61.300 0.062 0.000 1.426 439 I CB 0.776 38.780 38.000 0.006 0.000 1.381 439 I HN 0.048 nan 8.210 nan 0.000 0.571 440 T N 1.386 115.959 114.554 0.032 0.000 2.949 440 T HA 0.273 4.624 4.350 0.001 0.000 0.287 440 T C 1.162 175.867 174.700 0.008 0.000 1.034 440 T CA -0.018 62.093 62.100 0.018 0.000 1.018 440 T CB 1.522 70.399 68.868 0.015 0.000 1.135 440 T HN 0.722 nan 8.240 nan 0.000 0.532 441 T N -0.439 114.115 114.554 0.001 0.000 2.821 441 T HA -0.116 4.234 4.350 0.001 0.000 0.267 441 T C 1.597 176.303 174.700 0.009 0.000 1.046 441 T CA 0.935 63.033 62.100 -0.004 0.000 1.139 441 T CB -0.658 68.203 68.868 -0.012 0.000 0.871 441 T HN 0.559 nan 8.240 nan 0.000 0.454 442 N N 1.895 120.603 118.700 0.013 0.000 2.244 442 N HA 0.009 4.750 4.740 0.001 0.000 0.183 442 N C 2.213 177.738 175.510 0.025 0.000 1.016 442 N CA 1.359 54.422 53.050 0.021 0.000 0.866 442 N CB -0.919 37.578 38.487 0.017 0.000 0.980 442 N HN 0.642 nan 8.380 nan 0.000 0.430 443 G N 1.385 110.197 108.800 0.021 0.000 2.404 443 G HA2 -0.132 3.829 3.960 0.001 0.000 0.215 443 G HA3 -0.132 3.829 3.960 0.001 0.000 0.215 443 G C 1.658 176.571 174.900 0.022 0.000 1.174 443 G CA 0.234 45.346 45.100 0.021 0.000 0.780 443 G HN 0.239 nan 8.290 nan 0.000 0.537 444 I N 0.435 121.027 120.570 0.036 0.000 2.286 444 I HA -0.150 4.020 4.170 0.001 0.000 0.248 444 I C 2.756 178.968 176.117 0.159 0.000 1.115 444 I CA 0.375 61.733 61.300 0.098 0.000 1.392 444 I CB -0.164 37.885 38.000 0.081 0.000 1.065 444 I HN 0.021 nan 8.210 nan 0.000 0.418 445 V N 0.832 120.795 119.914 0.081 0.000 2.295 445 V HA -0.307 3.813 4.120 0.001 0.000 0.246 445 V C 2.033 178.177 176.094 0.084 0.000 1.049 445 V CA 2.049 64.400 62.300 0.086 0.000 1.024 445 V CB -0.622 31.239 31.823 0.063 0.000 0.648 445 V HN 0.409 nan 8.190 nan 0.000 0.447 446 D N -0.246 120.183 120.400 0.048 0.000 2.178 446 D HA -0.105 4.535 4.640 0.001 0.000 0.202 446 D C 2.138 178.407 176.300 -0.052 0.000 0.974 446 D CA 1.046 55.062 54.000 0.026 0.000 0.841 446 D CB -0.188 40.633 40.800 0.035 0.000 0.953 446 D HN 0.331 nan 8.370 nan 0.000 0.478 447 V N 0.481 120.312 119.914 -0.138 0.000 2.307 447 V HA -0.212 3.909 4.120 0.001 0.000 0.245 447 V C 2.132 177.902 176.094 -0.541 0.000 1.045 447 V CA 1.247 63.242 62.300 -0.508 0.000 1.024 447 V CB -0.558 30.905 31.823 -0.599 0.000 0.651 447 V HN 0.062 nan 8.190 nan 0.000 0.449 448 F N 0.469 120.230 119.950 -0.315 0.000 2.186 448 F HA -0.117 4.410 4.527 0.001 0.000 0.299 448 F C 2.378 177.941 175.800 -0.395 0.000 1.090 448 F CA 1.572 59.389 58.000 -0.304 0.000 1.307 448 F CB -0.377 38.501 39.000 -0.203 0.000 1.019 448 F HN 0.031 nan 8.300 nan 0.000 0.489 449 K N -0.191 120.119 120.400 -0.149 0.000 2.032 449 K HA -0.196 4.124 4.320 0.001 0.000 0.209 449 K C 2.094 178.535 176.600 -0.265 0.000 1.048 449 K CA 1.440 57.559 56.287 -0.281 0.000 0.927 449 K CB -0.215 32.316 32.500 0.052 0.000 0.712 449 K HN 0.066 nan 8.250 nan 0.000 0.441 450 E N 0.547 120.677 120.200 -0.116 0.000 2.077 450 E HA -0.165 4.185 4.350 0.001 0.000 0.193 450 E C 2.146 178.724 176.600 -0.037 0.000 0.989 450 E CA 0.957 57.359 56.400 0.004 0.000 0.800 450 E CB -0.393 29.428 29.700 0.202 0.000 0.746 450 E HN 0.306 nan 8.360 nan 0.000 0.452 451 C N 0.331 119.536 119.300 -0.160 0.000 2.429 451 C HA -0.063 4.398 4.460 0.001 0.000 0.277 451 C C 2.868 177.715 174.990 -0.238 0.000 1.262 451 C CA 0.320 59.243 59.018 -0.160 0.000 1.733 451 C CB -1.138 26.408 27.740 -0.324 0.000 2.010 451 C HN 0.371 nan 8.230 nan 0.000 0.483 452 L N 0.791 121.740 121.223 -0.457 0.000 2.083 452 L HA -0.177 4.163 4.340 0.001 0.000 0.209 452 L C 2.663 179.242 176.870 -0.485 0.000 1.083 452 L CA 1.561 55.979 54.840 -0.704 0.000 0.752 452 L CB -0.628 40.497 42.059 -1.556 0.000 0.899 452 L HN 0.403 nan 8.230 nan 0.000 0.433 453 K N 0.362 120.587 120.400 -0.292 0.000 2.026 453 K HA -0.189 4.131 4.320 0.001 0.000 0.208 453 K C 2.289 178.919 176.600 0.050 0.000 1.048 453 K CA 1.383 57.709 56.287 0.065 0.000 0.929 453 K CB 0.041 32.609 32.500 0.114 0.000 0.713 453 K HN 0.201 nan 8.250 nan 0.000 0.439 454 R N -0.376 120.130 120.500 0.009 0.000 2.092 454 R HA -0.055 4.285 4.340 0.001 0.000 0.231 454 R C 2.346 178.687 176.300 0.067 0.000 1.119 454 R CA 1.746 57.869 56.100 0.037 0.000 0.970 454 R CB -0.397 29.927 30.300 0.040 0.000 0.864 454 R HN 0.227 nan 8.270 nan 0.000 0.440 455 T N 1.209 115.787 114.554 0.041 0.000 2.746 455 T HA -0.180 4.171 4.350 0.001 0.000 0.267 455 T C 1.719 176.521 174.700 0.170 0.000 1.039 455 T CA 1.420 63.587 62.100 0.112 0.000 1.142 455 T CB -0.076 68.771 68.868 -0.034 0.000 0.866 455 T HN 0.274 nan 8.240 nan 0.000 0.444 456 K N 0.985 121.450 120.400 0.109 0.000 2.097 456 K HA -0.092 4.229 4.320 0.001 0.000 0.206 456 K C 2.232 178.895 176.600 0.105 0.000 1.049 456 K CA 1.234 57.602 56.287 0.135 0.000 0.933 456 K CB 0.007 32.621 32.500 0.190 0.000 0.717 456 K HN 0.202 nan 8.250 nan 0.000 0.442 457 K N 0.176 120.626 120.400 0.083 0.000 2.062 457 K HA -0.119 4.201 4.320 0.001 0.000 0.205 457 K C 2.202 178.796 176.600 -0.011 0.000 1.051 457 K CA 1.487 57.796 56.287 0.037 0.000 0.941 457 K CB 0.060 32.577 32.500 0.028 0.000 0.719 457 K HN 0.309 nan 8.250 nan 0.000 0.440 458 Q N -0.710 119.083 119.800 -0.012 0.000 2.331 458 Q HA -0.062 4.278 4.340 0.001 0.000 0.203 458 Q C -0.128 175.557 176.000 -0.526 0.000 0.944 458 Q CA 0.846 56.509 55.803 -0.233 0.000 0.892 458 Q CB 0.358 28.970 28.738 -0.210 0.000 0.983 458 Q HN 0.324 nan 8.270 nan 0.000 0.482 459 Y N -0.177 120.114 120.300 -0.015 0.000 2.470 459 Y HA 0.235 4.785 4.550 0.001 0.000 0.352 459 Y C -1.841 174.057 175.900 -0.004 0.000 0.967 459 Y CA -2.282 55.806 58.100 -0.021 0.000 1.121 459 Y CB 0.875 39.306 38.460 -0.048 0.000 1.149 459 Y HN 0.037 nan 8.280 nan 0.000 0.641 460 P HA -0.117 nan 4.420 nan 0.000 0.226 460 P C 0.331 177.685 177.300 0.090 0.000 1.153 460 P CA 1.262 64.406 63.100 0.073 0.000 0.777 460 P CB 0.528 32.249 31.700 0.036 0.000 0.794 461 E N -0.728 119.529 120.200 0.095 0.000 2.435 461 E HA -0.015 4.336 4.350 0.001 0.000 0.195 461 E C 1.766 178.457 176.600 0.150 0.000 1.029 461 E CA 0.457 56.924 56.400 0.112 0.000 0.865 461 E CB -0.296 29.461 29.700 0.095 0.000 0.833 461 E HN 0.153 nan 8.360 nan 0.000 0.510 462 V N -0.233 119.757 119.914 0.127 0.000 2.854 462 V HA 0.141 4.261 4.120 0.001 0.000 0.236 462 V C 0.721 176.931 176.094 0.193 0.000 1.157 462 V CA -0.007 62.341 62.300 0.080 0.000 1.187 462 V CB 0.267 31.980 31.823 -0.184 0.000 0.949 462 V HN 0.166 nan 8.190 nan 0.000 0.488 463 L N 2.021 123.314 121.223 0.117 0.000 2.255 463 L HA 0.319 4.659 4.340 0.001 0.000 0.289 463 L C 1.106 178.017 176.870 0.068 0.000 1.046 463 L CA 0.119 54.992 54.840 0.056 0.000 0.816 463 L CB 1.261 43.344 42.059 0.041 0.000 1.197 463 L HN 0.215 nan 8.230 nan 0.000 0.427 464 K N 3.574 124.002 120.400 0.048 0.000 2.099 464 K HA 0.108 4.428 4.320 0.001 0.000 0.203 464 K C 0.221 176.799 176.600 -0.036 0.000 1.047 464 K CA 0.597 56.910 56.287 0.043 0.000 0.963 464 K CB 0.486 33.038 32.500 0.086 0.000 0.759 464 K HN 0.576 nan 8.250 nan 0.000 0.451 465 N N -0.935 117.705 118.700 -0.100 0.000 2.610 465 N HA 0.252 4.992 4.740 0.001 0.000 0.264 465 N C -1.723 173.551 175.510 -0.393 0.000 1.348 465 N CA -0.502 52.311 53.050 -0.396 0.000 0.819 465 N CB 1.667 39.792 38.487 -0.604 0.000 1.521 465 N HN 0.219 nan 8.380 nan 0.000 0.497 466 W N -0.110 120.692 121.300 -0.830 0.000 3.213 466 W HA 0.624 5.284 4.660 0.001 0.000 0.318 466 W C -2.060 174.090 176.519 -0.616 0.000 1.248 466 W CA -0.661 56.407 57.345 -0.463 0.000 1.187 466 W CB 0.997 30.344 29.460 -0.189 0.000 1.403 466 W HN 0.367 nan 8.180 nan 0.000 0.556 467 W N 1.850 123.392 121.300 0.404 0.000 3.167 467 W HA 0.626 5.286 4.660 0.001 0.000 0.324 467 W C -1.235 175.567 176.519 0.471 0.000 1.230 467 W CA -1.182 56.329 57.345 0.277 0.000 1.184 467 W CB 2.248 31.745 29.460 0.062 0.000 1.414 467 W HN 0.080 nan 8.180 nan 0.000 0.551 468 I N 2.397 123.332 120.570 0.609 0.000 2.447 468 I HA 0.190 4.361 4.170 0.001 0.000 0.287 468 I C -0.634 175.666 176.117 0.305 0.000 1.023 468 I CA -0.477 61.064 61.300 0.402 0.000 1.083 468 I CB 1.814 39.997 38.000 0.305 0.000 1.245 468 I HN 0.098 nan 8.210 nan 0.000 0.434 469 D N 6.022 126.577 120.400 0.259 0.000 2.272 469 D HA 0.568 5.208 4.640 0.001 0.000 0.247 469 D C -0.415 175.937 176.300 0.087 0.000 0.990 469 D CA -0.313 53.796 54.000 0.182 0.000 0.931 469 D CB 2.326 43.275 40.800 0.248 0.000 1.195 469 D HN 0.247 nan 8.370 nan 0.000 0.477 470 L N 1.770 123.029 121.223 0.060 0.000 2.307 470 L HA 0.321 4.661 4.340 0.001 0.000 0.282 470 L C 0.171 177.048 176.870 0.012 0.000 1.051 470 L CA -0.709 54.145 54.840 0.024 0.000 0.804 470 L CB 1.002 43.074 42.059 0.022 0.000 1.197 470 L HN 0.179 nan 8.230 nan 0.000 0.431 481 S N -0.971 114.706 115.700 -0.038 0.000 2.511 481 S HA 0.635 5.105 4.470 0.001 0.000 0.214 481 S C 0.906 175.458 174.600 -0.081 0.000 0.997 481 S CA 0.777 58.944 58.200 -0.055 0.000 0.908 481 S CB 1.222 64.390 63.200 -0.053 0.000 0.803 481 S HN 0.502 nan 8.310 nan 0.000 0.504 482 G N 0.933 109.689 108.800 -0.074 0.000 2.317 482 G HA2 0.413 4.374 3.960 0.001 0.000 0.293 482 G HA3 0.413 4.374 3.960 0.001 0.000 0.293 482 G C -1.592 173.255 174.900 -0.088 0.000 1.287 482 G CA -0.499 44.543 45.100 -0.097 0.000 0.850 482 G HN 0.810 nan 8.290 nan 0.000 0.515 483 I N -2.431 118.064 120.570 -0.125 0.000 3.002 483 I HA 0.934 5.104 4.170 0.001 0.000 0.310 483 I C -1.428 174.605 176.117 -0.140 0.000 1.087 483 I CA -1.452 59.776 61.300 -0.120 0.000 1.017 483 I CB 2.335 40.239 38.000 -0.161 0.000 1.226 483 I HN 0.580 nan 8.210 nan 0.000 0.443 484 L N 4.320 125.481 121.223 -0.103 0.000 2.343 484 L HA 0.557 4.898 4.340 0.001 0.000 0.278 484 L C -1.123 175.641 176.870 -0.178 0.000 0.996 484 L CA -0.321 54.427 54.840 -0.153 0.000 0.831 484 L CB 1.473 43.460 42.059 -0.121 0.000 1.232 484 L HN 0.569 nan 8.230 nan 0.000 0.413 485 L N 5.182 126.281 121.223 -0.207 0.000 2.276 485 L HA 0.410 4.750 4.340 0.001 0.000 0.286 485 L C -0.724 176.067 176.870 -0.133 0.000 1.061 485 L CA -0.489 54.296 54.840 -0.091 0.000 0.807 485 L CB 0.698 42.711 42.059 -0.078 0.000 1.177 485 L HN 0.609 nan 8.230 nan 0.000 0.429 486 H N 3.833 123.061 119.070 0.264 0.000 2.481 486 H HA 0.628 5.185 4.556 0.001 0.000 0.333 486 H C -0.781 174.790 175.328 0.405 0.000 1.066 486 H CA -0.402 55.844 56.048 0.330 0.000 1.209 486 H CB 1.464 31.453 29.762 0.378 0.000 1.445 486 H HN 0.378 nan 8.280 nan 0.000 0.488 487 L N 2.363 123.810 121.223 0.372 0.000 2.385 487 L HA 0.439 4.779 4.340 0.001 0.000 0.273 487 L C -0.284 176.635 176.870 0.082 0.000 0.990 487 L CA -0.644 54.275 54.840 0.132 0.000 0.821 487 L CB 2.273 44.248 42.059 -0.140 0.000 1.279 487 L HN 0.605 nan 8.230 nan 0.000 0.412 488 E N 2.078 122.297 120.200 0.032 0.000 2.187 488 E HA 0.420 4.771 4.350 0.001 0.000 0.268 488 E C -1.692 174.828 176.600 -0.134 0.000 0.896 488 E CA -0.599 55.885 56.400 0.139 0.000 0.766 488 E CB 1.450 31.364 29.700 0.356 0.000 1.142 488 E HN 0.391 nan 8.360 nan 0.000 0.408 489 Y N 1.514 121.997 120.300 0.305 0.000 2.352 489 Y HA 0.496 5.046 4.550 0.001 0.000 0.326 489 Y C 0.775 176.811 175.900 0.226 0.000 1.166 489 Y CA -0.652 57.604 58.100 0.259 0.000 1.182 489 Y CB 1.564 40.206 38.460 0.303 0.000 1.216 489 Y HN 0.611 nan 8.280 nan 0.000 0.474 490 A N 1.422 124.452 122.820 0.351 0.000 2.346 490 A HA 0.520 4.841 4.320 0.001 0.000 0.252 490 A C 1.378 179.107 177.584 0.242 0.000 1.089 490 A CA 0.106 52.289 52.037 0.243 0.000 0.797 490 A CB -0.111 19.004 19.000 0.192 0.000 1.047 490 A HN 1.018 nan 8.150 nan 0.000 0.494 491 A N 0.872 123.794 122.820 0.170 0.000 1.873 491 A HA 0.064 4.384 4.320 0.001 0.000 0.218 491 A C 2.453 180.118 177.584 0.135 0.000 1.193 491 A CA 2.833 54.952 52.037 0.136 0.000 0.629 491 A CB -1.375 17.683 19.000 0.098 0.000 0.826 491 A HN 1.823 nan 8.150 nan 0.000 0.447 492 A N -1.583 121.323 122.820 0.142 0.000 1.884 492 A HA -0.235 4.086 4.320 0.001 0.000 0.219 492 A C 2.196 179.892 177.584 0.186 0.000 1.197 492 A CA 2.026 54.148 52.037 0.140 0.000 0.637 492 A CB -0.947 18.133 19.000 0.134 0.000 0.827 492 A HN 0.796 nan 8.150 nan 0.000 0.450 493 Y N 0.317 120.666 120.300 0.080 0.000 2.439 493 Y HA 0.236 4.787 4.550 0.001 0.000 0.292 493 Y C 1.120 177.042 175.900 0.036 0.000 1.130 493 Y CA 0.698 58.832 58.100 0.057 0.000 1.254 493 Y CB -0.308 38.203 38.460 0.086 0.000 1.000 493 Y HN 0.572 nan 8.280 nan 0.000 0.554 494 S N 0.000 115.746 115.700 0.077 0.000 2.498 494 S HA 0.000 4.470 4.470 0.001 0.000 0.327 494 S CA 0.000 58.204 58.200 0.006 0.000 1.107 494 S CB 0.000 63.143 63.200 -0.094 0.000 0.593 494 S HN 0.000 nan 8.310 nan 0.000 0.517