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 1x7e_1_B DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPVKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFXXX XXXXLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLYDLLLEML DAHRL 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.606 174.600 0.010 0.000 1.055 305 S CA 0.000 58.201 58.200 0.002 0.000 1.107 305 S CB 0.000 63.203 63.200 0.005 0.000 0.593 306 L N 2.154 123.386 121.223 0.014 0.000 3.841 306 L HA -0.155 4.195 4.340 0.018 0.000 0.536 306 L C 1.508 178.403 176.870 0.041 0.000 1.003 306 L CA 0.958 55.818 54.840 0.033 0.000 1.017 306 L CB -1.625 40.443 42.059 0.015 0.000 0.766 306 L HN 0.959 nan 8.230 nan 0.000 0.838 307 A N 4.700 127.559 122.820 0.064 0.000 2.123 307 A HA 0.106 4.437 4.320 0.018 0.000 0.214 307 A C 1.769 179.375 177.584 0.037 0.000 1.152 307 A CA 0.699 52.761 52.037 0.043 0.000 0.728 307 A CB 0.025 19.049 19.000 0.039 0.000 0.814 307 A HN 0.727 nan 8.150 nan 0.000 0.464 308 L N 0.586 121.839 121.223 0.051 0.000 2.551 308 L HA -0.074 4.277 4.340 0.018 0.000 0.228 308 L C 2.431 179.315 176.870 0.024 0.000 1.153 308 L CA 1.095 55.959 54.840 0.040 0.000 0.851 308 L CB -0.277 41.816 42.059 0.056 0.000 0.959 308 L HN 0.568 nan 8.230 nan 0.000 0.451 309 S N 0.016 115.729 115.700 0.021 0.000 2.468 309 S HA 0.088 4.569 4.470 0.018 0.000 0.226 309 S C 0.784 175.389 174.600 0.008 0.000 1.051 309 S CA -0.459 57.748 58.200 0.012 0.000 0.943 309 S CB -0.562 62.644 63.200 0.010 0.000 0.810 309 S HN 0.215 nan 8.310 nan 0.000 0.509 310 L N 3.108 124.337 121.223 0.011 0.000 2.483 310 L HA 0.518 4.869 4.340 0.018 0.000 0.275 310 L C 0.360 177.234 176.870 0.006 0.000 1.220 310 L CA -0.382 54.464 54.840 0.009 0.000 0.833 310 L CB -0.911 41.156 42.059 0.012 0.000 1.102 310 L HN 0.284 nan 8.230 nan 0.000 0.490 311 T N -0.614 113.943 114.554 0.005 0.000 2.849 311 T HA 0.593 4.953 4.350 0.018 0.000 0.284 311 T C 1.345 176.054 174.700 0.014 0.000 1.004 311 T CA -0.281 61.817 62.100 -0.003 0.000 1.021 311 T CB 1.027 69.891 68.868 -0.008 0.000 1.013 311 T HN 0.971 nan 8.240 nan 0.000 0.527 312 A N 1.434 124.256 122.820 0.003 0.000 1.896 312 A HA -0.212 4.119 4.320 0.018 0.000 0.220 312 A C 2.054 179.718 177.584 0.133 0.000 1.206 312 A CA 2.232 54.320 52.037 0.085 0.000 0.647 312 A CB -1.273 17.793 19.000 0.110 0.000 0.828 312 A HN 0.944 nan 8.150 nan 0.000 0.455 313 D N -0.689 119.794 120.400 0.139 0.000 2.178 313 D HA -0.139 4.511 4.640 0.018 0.000 0.201 313 D C 2.163 178.498 176.300 0.058 0.000 0.980 313 D CA 1.438 55.502 54.000 0.105 0.000 0.842 313 D CB -0.395 40.465 40.800 0.099 0.000 0.948 313 D HN 0.700 nan 8.370 nan 0.000 0.472 314 Q N -0.422 119.405 119.800 0.045 0.000 2.172 314 Q HA -0.083 4.267 4.340 0.018 0.000 0.200 314 Q C 2.023 178.039 176.000 0.026 0.000 0.964 314 Q CA 0.700 56.521 55.803 0.030 0.000 0.855 314 Q CB -0.057 28.694 28.738 0.022 0.000 0.918 314 Q HN 0.172 nan 8.270 nan 0.000 0.444 315 M N 0.306 119.924 119.600 0.031 0.000 2.077 315 M HA -0.112 4.378 4.480 0.018 0.000 0.261 315 M C 1.939 178.249 176.300 0.017 0.000 1.070 315 M CA 1.444 56.757 55.300 0.021 0.000 1.125 315 M CB -0.232 32.383 32.600 0.026 0.000 1.339 315 M HN -0.023 nan 8.290 nan 0.000 0.409 316 V N 0.229 120.158 119.914 0.025 0.000 2.343 316 V HA -0.255 3.876 4.120 0.018 0.000 0.247 316 V C 2.562 178.664 176.094 0.013 0.000 1.051 316 V CA 1.992 64.298 62.300 0.011 0.000 1.036 316 V CB -1.633 30.195 31.823 0.009 0.000 0.654 316 V HN 0.746 nan 8.190 nan 0.000 0.451 317 S N 1.326 117.039 115.700 0.021 0.000 2.355 317 S HA -0.159 4.322 4.470 0.018 0.000 0.222 317 S C 2.164 176.779 174.600 0.025 0.000 1.031 317 S CA 1.361 59.576 58.200 0.024 0.000 0.993 317 S CB -0.675 62.540 63.200 0.026 0.000 0.859 317 S HN 0.581 nan 8.310 nan 0.000 0.453 318 A N 2.228 125.060 122.820 0.019 0.000 1.917 318 A HA 0.034 4.365 4.320 0.018 0.000 0.219 318 A C 2.392 179.986 177.584 0.017 0.000 1.182 318 A CA 1.729 53.775 52.037 0.014 0.000 0.633 318 A CB -0.969 18.033 19.000 0.003 0.000 0.819 318 A HN 0.580 nan 8.150 nan 0.000 0.448 319 L N -0.971 120.262 121.223 0.017 0.000 2.109 319 L HA -0.114 4.236 4.340 0.018 0.000 0.207 319 L C 2.560 179.470 176.870 0.067 0.000 1.086 319 L CA 0.747 55.609 54.840 0.037 0.000 0.760 319 L CB -0.525 41.539 42.059 0.008 0.000 0.910 319 L HN 0.369 nan 8.230 nan 0.000 0.437 320 L N -0.351 120.898 121.223 0.042 0.000 2.005 320 L HA -0.215 4.136 4.340 0.018 0.000 0.207 320 L C 2.321 179.233 176.870 0.070 0.000 1.072 320 L CA 1.256 56.126 54.840 0.049 0.000 0.744 320 L CB -0.577 41.504 42.059 0.037 0.000 0.895 320 L HN 0.243 nan 8.230 nan 0.000 0.433 321 D N 0.205 120.642 120.400 0.061 0.000 2.221 321 D HA -0.171 4.479 4.640 0.018 0.000 0.204 321 D C 1.998 178.352 176.300 0.090 0.000 0.982 321 D CA 1.247 55.286 54.000 0.065 0.000 0.857 321 D CB 0.222 41.051 40.800 0.049 0.000 0.934 321 D HN 0.276 nan 8.370 nan 0.000 0.475 322 A N 0.184 123.071 122.820 0.113 0.000 2.119 322 A HA -0.032 4.299 4.320 0.018 0.000 0.216 322 A C 1.034 178.812 177.584 0.323 0.000 1.152 322 A CA 0.177 52.319 52.037 0.174 0.000 0.708 322 A CB -0.206 18.855 19.000 0.103 0.000 0.805 322 A HN 0.070 nan 8.150 nan 0.000 0.460 323 E N 0.993 121.330 120.200 0.228 0.000 2.534 323 E HA 0.079 4.439 4.350 0.018 0.000 0.264 323 E C -2.262 174.398 176.600 0.100 0.000 0.981 323 E CA -0.515 55.968 56.400 0.137 0.000 0.948 323 E CB 0.091 29.838 29.700 0.079 0.000 0.934 323 E HN 0.283 nan 8.360 nan 0.000 0.459 324 P HA 0.299 nan 4.420 nan 0.000 0.281 324 P C -2.265 174.999 177.300 -0.061 0.000 1.264 324 P CA -1.205 61.885 63.100 -0.016 0.000 0.824 324 P CB 0.142 31.797 31.700 -0.076 0.000 1.092 325 P HA 0.306 nan 4.420 nan 0.000 0.277 325 P C -0.593 176.636 177.300 -0.118 0.000 1.271 325 P CA -0.223 62.812 63.100 -0.107 0.000 0.795 325 P CB 0.834 32.453 31.700 -0.135 0.000 1.101 326 I N 1.236 121.769 120.570 -0.062 0.000 2.276 326 I HA 0.150 4.330 4.170 0.018 0.000 0.290 326 I C 0.888 176.968 176.117 -0.061 0.000 1.109 326 I CA -0.563 60.692 61.300 -0.075 0.000 1.229 326 I CB -0.058 37.896 38.000 -0.077 0.000 1.452 326 I HN 0.138 nan 8.210 nan 0.000 0.497 327 L N 5.285 126.469 121.223 -0.066 0.000 2.473 327 L HA 0.109 4.460 4.340 0.018 0.000 0.265 327 L C -0.508 176.372 176.870 0.017 0.000 1.243 327 L CA 0.116 54.972 54.840 0.026 0.000 0.822 327 L CB 0.118 42.187 42.059 0.016 0.000 1.101 327 L HN 0.346 nan 8.230 nan 0.000 0.507 328 Y N -0.207 120.103 120.300 0.016 0.000 2.409 328 Y HA 0.229 4.789 4.550 0.017 0.000 0.339 328 Y C 0.619 176.543 175.900 0.040 0.000 1.033 328 Y CA -0.142 57.980 58.100 0.036 0.000 1.094 328 Y CB 1.992 40.488 38.460 0.059 0.000 1.210 328 Y HN 0.505 nan 8.280 nan 0.000 0.456 329 S N 1.302 117.087 115.700 0.140 0.000 2.608 329 S HA 0.137 4.618 4.470 0.018 0.000 0.261 329 S C -0.323 174.361 174.600 0.139 0.000 1.314 329 S CA -0.689 57.566 58.200 0.091 0.000 0.992 329 S CB 0.267 63.499 63.200 0.053 0.000 0.935 329 S HN 0.657 nan 8.310 nan 0.000 0.564 330 E N 1.500 121.732 120.200 0.054 0.000 2.384 330 E HA 0.144 4.505 4.350 0.018 0.000 0.266 330 E C -0.705 175.905 176.600 0.018 0.000 1.012 330 E CA -0.033 56.356 56.400 -0.019 0.000 0.901 330 E CB 0.288 29.926 29.700 -0.103 0.000 0.967 330 E HN 0.582 nan 8.360 nan 0.000 0.435 331 Y N 1.013 121.372 120.300 0.098 0.000 2.299 331 Y HA 0.233 4.793 4.550 0.017 0.000 0.335 331 Y C 0.739 176.688 175.900 0.082 0.000 1.287 331 Y CA -0.689 57.468 58.100 0.095 0.000 1.424 331 Y CB 0.656 39.156 38.460 0.067 0.000 1.326 331 Y HN 0.569 nan 8.280 nan 0.000 0.567 332 D N -1.758 118.807 120.400 0.276 0.000 3.169 332 D HA -0.188 4.463 4.640 0.018 0.000 0.230 332 D C -1.234 175.124 176.300 0.097 0.000 0.992 332 D CA 1.810 55.914 54.000 0.175 0.000 2.072 332 D CB -2.303 38.562 40.800 0.108 0.000 1.268 332 D HN 0.615 nan 8.370 nan 0.000 0.574 333 P HA -0.131 nan 4.420 nan 0.000 0.238 333 P C 0.888 178.220 177.300 0.053 0.000 1.175 333 P CA 2.163 65.329 63.100 0.110 0.000 0.757 333 P CB -0.450 31.377 31.700 0.213 0.000 0.839 334 T N -0.910 113.683 114.554 0.065 0.000 2.005 334 T HA -0.303 4.057 4.350 0.018 0.000 0.144 334 T C 0.875 175.406 174.700 -0.282 0.000 1.765 334 T CA 1.733 63.831 62.100 -0.004 0.000 0.863 334 T CB -0.921 67.936 68.868 -0.018 0.000 0.768 334 T HN 0.365 nan 8.240 nan 0.000 0.434 335 R N 0.567 120.794 120.500 -0.456 0.000 2.753 335 R HA 0.422 4.772 4.340 0.018 0.000 0.272 335 R C -2.435 173.603 176.300 -0.436 0.000 1.034 335 R CA -1.042 54.604 56.100 -0.757 0.000 0.869 335 R CB 1.024 31.062 30.300 -0.436 0.000 1.264 335 R HN 0.385 nan 8.270 nan 0.000 0.481 336 P HA 0.458 nan 4.420 nan 0.000 0.341 336 P C -1.055 175.813 177.300 -0.721 0.000 1.332 336 P CA 0.028 62.834 63.100 -0.489 0.000 0.769 336 P CB 0.545 32.135 31.700 -0.183 0.000 1.726 337 F N -1.289 118.652 119.950 -0.014 0.000 2.588 337 F HA 0.263 4.801 4.527 0.018 0.000 0.314 337 F C 0.440 176.225 175.800 -0.025 0.000 1.134 337 F CA -0.641 57.347 58.000 -0.020 0.000 0.961 337 F CB 1.567 40.550 39.000 -0.028 0.000 1.239 337 F HN 0.219 nan 8.300 nan 0.000 0.448 338 S N 0.815 116.623 115.700 0.181 0.000 2.632 338 S HA 0.235 4.715 4.470 0.018 0.000 0.271 338 S C 1.095 175.736 174.600 0.068 0.000 1.260 338 S CA -0.391 57.861 58.200 0.087 0.000 1.010 338 S CB 1.526 64.759 63.200 0.055 0.000 0.965 338 S HN 0.867 nan 8.310 nan 0.000 0.534 339 E N 1.475 121.693 120.200 0.030 0.000 2.114 339 E HA -0.257 4.104 4.350 0.018 0.000 0.199 339 E C 2.002 178.603 176.600 0.002 0.000 1.008 339 E CA 1.538 57.943 56.400 0.007 0.000 0.810 339 E CB -0.547 29.153 29.700 0.000 0.000 0.739 339 E HN 0.829 nan 8.360 nan 0.000 0.456 340 A N 0.528 123.353 122.820 0.008 0.000 1.832 340 A HA -0.202 4.128 4.320 0.018 0.000 0.214 340 A C 2.364 179.953 177.584 0.008 0.000 1.200 340 A CA 1.909 53.948 52.037 0.003 0.000 0.610 340 A CB -1.205 17.797 19.000 0.003 0.000 0.842 340 A HN 0.367 nan 8.150 nan 0.000 0.444 341 S N -0.840 114.882 115.700 0.038 0.000 2.390 341 S HA -0.323 4.157 4.470 0.018 0.000 0.234 341 S C 2.130 176.715 174.600 -0.025 0.000 1.063 341 S CA 2.434 60.677 58.200 0.071 0.000 1.108 341 S CB -0.460 62.854 63.200 0.191 0.000 0.975 341 S HN 0.554 nan 8.310 nan 0.000 0.442 342 M N -0.381 119.164 119.600 -0.092 0.000 2.229 342 M HA -0.024 4.467 4.480 0.018 0.000 0.264 342 M C 1.873 178.040 176.300 -0.222 0.000 1.063 342 M CA 1.346 56.453 55.300 -0.321 0.000 1.114 342 M CB -0.119 32.307 32.600 -0.290 0.000 1.387 342 M HN 0.354 nan 8.290 nan 0.000 0.420 343 M N -0.380 119.162 119.600 -0.097 0.000 2.200 343 M HA 0.004 4.495 4.480 0.018 0.000 0.265 343 M C 2.247 178.546 176.300 -0.002 0.000 1.066 343 M CA 1.480 56.757 55.300 -0.038 0.000 1.127 343 M CB -1.768 30.834 32.600 0.004 0.000 1.379 343 M HN 0.424 nan 8.290 nan 0.000 0.420 344 G N -0.001 108.803 108.800 0.007 0.000 2.432 344 G HA2 -0.137 3.833 3.960 0.018 0.000 0.219 344 G HA3 -0.137 3.833 3.960 0.018 0.000 0.219 344 G C 1.706 176.642 174.900 0.059 0.000 1.135 344 G CA 0.402 45.550 45.100 0.080 0.000 0.767 344 G HN 0.365 nan 8.290 nan 0.000 0.550 345 L N -0.188 120.998 121.223 -0.062 0.000 2.005 345 L HA 0.039 4.390 4.340 0.018 0.000 0.207 345 L C 2.890 179.676 176.870 -0.140 0.000 1.072 345 L CA 0.695 55.460 54.840 -0.124 0.000 0.744 345 L CB -0.383 41.520 42.059 -0.260 0.000 0.895 345 L HN 0.164 nan 8.230 nan 0.000 0.433 346 L N -0.593 120.523 121.223 -0.179 0.000 2.131 346 L HA -0.177 4.173 4.340 0.018 0.000 0.210 346 L C 2.773 179.609 176.870 -0.057 0.000 1.092 346 L CA 1.735 56.483 54.840 -0.153 0.000 0.759 346 L CB -1.027 40.913 42.059 -0.197 0.000 0.903 346 L HN 0.498 nan 8.230 nan 0.000 0.435 347 T N -3.687 110.850 114.554 -0.028 0.000 2.851 347 T HA -0.152 4.208 4.350 0.018 0.000 0.262 347 T C 1.810 176.286 174.700 -0.372 0.000 1.043 347 T CA 1.008 63.089 62.100 -0.032 0.000 1.140 347 T CB -0.438 68.543 68.868 0.189 0.000 0.872 347 T HN 0.233 nan 8.240 nan 0.000 0.446 348 N N 1.192 119.636 118.700 -0.427 0.000 2.104 348 N HA -0.102 4.649 4.740 0.018 0.000 0.190 348 N C 1.932 177.209 175.510 -0.387 0.000 1.024 348 N CA 1.335 53.952 53.050 -0.721 0.000 0.853 348 N CB -0.427 37.926 38.487 -0.222 0.000 1.008 348 N HN 0.361 nan 8.380 nan 0.000 0.424 349 L N 1.459 122.566 121.223 -0.193 0.000 1.976 349 L HA -0.022 4.329 4.340 0.018 0.000 0.209 349 L C 2.461 179.286 176.870 -0.075 0.000 1.071 349 L CA 2.168 56.955 54.840 -0.088 0.000 0.746 349 L CB -1.251 40.793 42.059 -0.026 0.000 0.890 349 L HN 0.191 nan 8.230 nan 0.000 0.432 350 A N -0.831 121.952 122.820 -0.061 0.000 1.917 350 A HA -0.334 3.997 4.320 0.018 0.000 0.219 350 A C 2.080 179.600 177.584 -0.107 0.000 1.182 350 A CA 2.165 54.191 52.037 -0.017 0.000 0.633 350 A CB -1.187 17.846 19.000 0.055 0.000 0.819 350 A HN 0.649 nan 8.150 nan 0.000 0.448 351 D N -1.036 119.223 120.400 -0.235 0.000 2.097 351 D HA -0.148 4.503 4.640 0.018 0.000 0.195 351 D C 2.173 178.380 176.300 -0.155 0.000 0.989 351 D CA 1.449 55.294 54.000 -0.259 0.000 0.827 351 D CB -0.089 40.421 40.800 -0.484 0.000 0.966 351 D HN 0.433 nan 8.370 nan 0.000 0.456 352 R N -0.129 120.295 120.500 -0.127 0.000 2.148 352 R HA 0.015 4.366 4.340 0.018 0.000 0.223 352 R C 2.210 178.557 176.300 0.079 0.000 1.088 352 R CA 0.839 56.925 56.100 -0.022 0.000 0.985 352 R CB -0.009 30.298 30.300 0.011 0.000 0.880 352 R HN 0.351 nan 8.270 nan 0.000 0.451 353 E N 0.588 120.825 120.200 0.061 0.000 2.107 353 E HA -0.114 4.246 4.350 0.018 0.000 0.191 353 E C 1.927 178.587 176.600 0.100 0.000 0.982 353 E CA 0.663 57.133 56.400 0.117 0.000 0.809 353 E CB 0.060 29.797 29.700 0.063 0.000 0.756 353 E HN 0.277 nan 8.360 nan 0.000 0.459 354 L N 0.553 121.787 121.223 0.019 0.000 2.043 354 L HA -0.223 4.127 4.340 0.018 0.000 0.212 354 L C 2.465 179.342 176.870 0.012 0.000 1.075 354 L CA 0.918 55.754 54.840 -0.006 0.000 0.752 354 L CB -0.569 41.418 42.059 -0.120 0.000 0.891 354 L HN 0.077 nan 8.230 nan 0.000 0.432 355 V N -0.883 119.014 119.914 -0.028 0.000 2.392 355 V HA -0.311 3.819 4.120 0.018 0.000 0.249 355 V C 2.430 178.476 176.094 -0.080 0.000 1.059 355 V CA 1.678 63.929 62.300 -0.081 0.000 1.051 355 V CB -0.835 30.888 31.823 -0.166 0.000 0.658 355 V HN 0.482 nan 8.190 nan 0.000 0.455 356 H N -1.419 117.677 119.070 0.043 0.000 2.470 356 H HA 0.032 4.598 4.556 0.017 0.000 0.289 356 H C 2.187 177.586 175.328 0.119 0.000 1.033 356 H CA 1.610 57.699 56.048 0.069 0.000 1.331 356 H CB 0.083 29.872 29.762 0.045 0.000 1.414 356 H HN 0.388 nan 8.280 nan 0.000 0.545 357 M N 0.452 120.183 119.600 0.218 0.000 2.156 357 M HA -0.098 4.393 4.480 0.018 0.000 0.264 357 M C 2.029 178.500 176.300 0.285 0.000 1.067 357 M CA 1.193 56.649 55.300 0.260 0.000 1.131 357 M CB -0.035 32.675 32.600 0.182 0.000 1.368 357 M HN 0.099 nan 8.290 nan 0.000 0.416 358 I N 0.905 121.571 120.570 0.160 0.000 2.208 358 I HA -0.345 3.836 4.170 0.018 0.000 0.245 358 I C 1.354 177.529 176.117 0.097 0.000 1.097 358 I CA 1.541 62.906 61.300 0.109 0.000 1.363 358 I CB -0.557 37.484 38.000 0.068 0.000 1.051 358 I HN 0.405 nan 8.210 nan 0.000 0.413 359 N N -0.654 118.115 118.700 0.115 0.000 2.457 359 N HA -0.159 4.592 4.740 0.018 0.000 0.180 359 N C 1.324 176.912 175.510 0.131 0.000 1.050 359 N CA 0.487 53.598 53.050 0.102 0.000 0.906 359 N CB -0.119 38.422 38.487 0.090 0.000 0.968 359 N HN 0.463 nan 8.380 nan 0.000 0.445 360 W N 1.573 122.867 121.300 -0.010 0.000 2.441 360 W HA 0.172 4.847 4.660 0.025 0.000 0.302 360 W C 2.144 178.596 176.519 -0.112 0.000 1.191 360 W CA 1.189 58.513 57.345 -0.035 0.000 1.327 360 W CB -0.644 28.798 29.460 -0.031 0.000 1.128 360 W HN -0.020 nan 8.180 nan 0.000 0.522 361 A N 1.323 123.899 122.820 -0.406 0.000 1.927 361 A HA -0.318 4.012 4.320 0.018 0.000 0.220 361 A C 1.939 179.073 177.584 -0.750 0.000 1.185 361 A CA 2.557 54.005 52.037 -0.982 0.000 0.639 361 A CB -0.869 17.651 19.000 -0.801 0.000 0.820 361 A HN 0.467 nan 8.150 nan 0.000 0.451 362 K N -1.008 119.254 120.400 -0.231 0.000 2.148 362 K HA -0.081 4.249 4.320 0.018 0.000 0.204 362 K C 1.800 178.363 176.600 -0.061 0.000 1.050 362 K CA 1.053 57.359 56.287 0.030 0.000 0.942 362 K CB -0.107 32.433 32.500 0.067 0.000 0.724 362 K HN 0.309 nan 8.250 nan 0.000 0.446 363 R N 0.741 121.131 120.500 -0.185 0.000 2.323 363 R HA 0.061 4.411 4.340 0.018 0.000 0.198 363 R C 0.280 176.439 176.300 -0.234 0.000 0.988 363 R CA 0.260 56.267 56.100 -0.156 0.000 1.041 363 R CB -0.439 29.800 30.300 -0.103 0.000 0.926 363 R HN -0.014 nan 8.270 nan 0.000 0.476 364 V N 4.283 123.959 119.914 -0.395 0.000 2.455 364 V HA 0.136 4.266 4.120 0.018 0.000 0.273 364 V C -2.063 173.956 176.094 -0.127 0.000 1.045 364 V CA -1.886 60.194 62.300 -0.366 0.000 0.976 364 V CB 1.036 32.483 31.823 -0.627 0.000 0.993 364 V HN -0.010 nan 8.190 nan 0.000 0.475 365 P HA 0.053 nan 4.420 nan 0.000 0.257 365 P C 1.033 178.348 177.300 0.025 0.000 1.162 365 P CA 1.695 64.788 63.100 -0.012 0.000 0.762 365 P CB 0.123 31.814 31.700 -0.016 0.000 0.753 366 G N 2.486 111.336 108.800 0.082 0.000 2.205 366 G HA2 -0.383 3.588 3.960 0.018 0.000 0.261 366 G HA3 -0.383 3.588 3.960 0.018 0.000 0.261 366 G C 0.732 175.745 174.900 0.187 0.000 0.980 366 G CA 0.227 45.427 45.100 0.167 0.000 0.632 366 G HN 0.497 nan 8.290 nan 0.000 0.533 367 F N 1.993 121.926 119.950 -0.028 0.000 2.074 367 F HA 0.059 4.591 4.527 0.010 0.000 0.293 367 F C 2.727 178.535 175.800 0.014 0.000 1.116 367 F CA 2.788 60.766 58.000 -0.037 0.000 1.212 367 F CB -0.534 38.389 39.000 -0.129 0.000 0.998 367 F HN 0.487 nan 8.300 nan 0.000 0.471 368 V N -1.571 118.395 119.914 0.087 0.000 3.140 368 V HA -0.204 3.926 4.120 0.018 0.000 0.269 368 V C 1.449 177.502 176.094 -0.067 0.000 1.149 368 V CA 2.102 64.391 62.300 -0.017 0.000 1.162 368 V CB -1.038 30.813 31.823 0.047 0.000 0.756 368 V HN 0.308 nan 8.190 nan 0.000 0.523 369 D N 0.317 120.704 120.400 -0.022 0.000 2.317 369 D HA 0.195 4.846 4.640 0.018 0.000 0.211 369 D C 0.985 177.223 176.300 -0.104 0.000 0.966 369 D CA 0.438 54.410 54.000 -0.047 0.000 0.876 369 D CB 0.103 40.903 40.800 0.000 0.000 0.927 369 D HN 0.480 nan 8.370 nan 0.000 0.519 370 L N 0.745 121.891 121.223 -0.127 0.000 2.466 370 L HA 0.138 4.488 4.340 0.018 0.000 0.257 370 L C 1.249 178.009 176.870 -0.184 0.000 1.189 370 L CA -0.448 54.295 54.840 -0.163 0.000 0.813 370 L CB 0.611 42.518 42.059 -0.254 0.000 1.118 370 L HN -0.048 nan 8.230 nan 0.000 0.471 371 T N -1.471 112.989 114.554 -0.157 0.000 2.868 371 T HA 0.128 4.488 4.350 0.018 0.000 0.292 371 T C 0.938 175.589 174.700 -0.081 0.000 1.028 371 T CA -0.672 61.360 62.100 -0.113 0.000 1.059 371 T CB 0.990 69.792 68.868 -0.110 0.000 0.991 371 T HN 0.464 nan 8.240 nan 0.000 0.531 372 L N 0.891 122.093 121.223 -0.035 0.000 1.990 372 L HA -0.157 4.194 4.340 0.018 0.000 0.213 372 L C 2.685 179.589 176.870 0.058 0.000 1.072 372 L CA 2.143 56.983 54.840 0.001 0.000 0.755 372 L CB -1.165 40.904 42.059 0.017 0.000 0.889 372 L HN 0.977 nan 8.230 nan 0.000 0.432 373 H N -0.400 118.658 119.070 -0.019 0.000 2.394 373 H HA -0.200 4.366 4.556 0.016 0.000 0.297 373 H C 1.589 176.958 175.328 0.068 0.000 1.113 373 H CA 2.184 58.242 56.048 0.017 0.000 1.277 373 H CB -0.095 29.655 29.762 -0.019 0.000 1.370 373 H HN 0.486 nan 8.280 nan 0.000 0.506 374 D N 0.162 120.703 120.400 0.235 0.000 2.234 374 D HA -0.078 4.572 4.640 0.018 0.000 0.205 374 D C 2.295 178.735 176.300 0.234 0.000 0.962 374 D CA 0.499 54.665 54.000 0.277 0.000 0.855 374 D CB 0.009 40.799 40.800 -0.016 0.000 0.951 374 D HN 0.606 nan 8.370 nan 0.000 0.500 375 Q N 0.290 120.106 119.800 0.026 0.000 2.123 375 Q HA -0.041 4.310 4.340 0.018 0.000 0.199 375 Q C 2.393 178.551 176.000 0.264 0.000 0.966 375 Q CA 0.579 56.385 55.803 0.004 0.000 0.845 375 Q CB 0.164 28.792 28.738 -0.184 0.000 0.907 375 Q HN 0.094 nan 8.270 nan 0.000 0.439 376 V N 0.635 120.647 119.914 0.164 0.000 2.295 376 V HA -0.298 3.832 4.120 0.018 0.000 0.246 376 V C 2.183 178.371 176.094 0.157 0.000 1.049 376 V CA 2.350 64.729 62.300 0.131 0.000 1.024 376 V CB -0.586 31.254 31.823 0.028 0.000 0.648 376 V HN 0.426 nan 8.190 nan 0.000 0.447 377 H N -0.016 119.108 119.070 0.091 0.000 2.270 377 H HA -0.134 4.432 4.556 0.016 0.000 0.299 377 H C 2.100 177.509 175.328 0.135 0.000 1.077 377 H CA 2.151 58.262 56.048 0.104 0.000 1.294 377 H CB -0.425 29.454 29.762 0.196 0.000 1.371 377 H HN 0.278 nan 8.280 nan 0.000 0.491 378 L N -0.181 121.113 121.223 0.120 0.000 2.051 378 L HA -0.248 4.103 4.340 0.018 0.000 0.214 378 L C 2.572 179.498 176.870 0.092 0.000 1.076 378 L CA 1.493 56.381 54.840 0.080 0.000 0.758 378 L CB -0.493 41.758 42.059 0.321 0.000 0.890 378 L HN 0.353 nan 8.230 nan 0.000 0.433 379 L N -0.940 120.396 121.223 0.188 0.000 2.291 379 L HA -0.129 4.222 4.340 0.018 0.000 0.214 379 L C 2.346 179.372 176.870 0.260 0.000 1.120 379 L CA 0.720 55.687 54.840 0.211 0.000 0.799 379 L CB -0.296 41.893 42.059 0.217 0.000 0.925 379 L HN 0.294 nan 8.230 nan 0.000 0.446 380 E N -1.166 119.130 120.200 0.160 0.000 2.285 380 E HA -0.137 4.223 4.350 0.018 0.000 0.194 380 E C 2.096 178.800 176.600 0.174 0.000 0.997 380 E CA 0.775 57.309 56.400 0.222 0.000 0.845 380 E CB 0.068 29.799 29.700 0.051 0.000 0.782 380 E HN 0.502 nan 8.360 nan 0.000 0.491 381 C N -0.084 119.199 119.300 -0.029 0.000 2.527 381 C HA 0.236 4.707 4.460 0.018 0.000 0.280 381 C C 2.395 177.406 174.990 0.035 0.000 1.353 381 C CA 0.576 59.565 59.018 -0.047 0.000 1.749 381 C CB -0.025 27.588 27.740 -0.211 0.000 2.088 381 C HN 0.446 nan 8.230 nan 0.000 0.508 382 A N 0.616 123.463 122.820 0.044 0.000 2.348 382 A HA 0.101 4.432 4.320 0.018 0.000 0.224 382 A C 1.836 179.452 177.584 0.053 0.000 1.227 382 A CA 0.031 52.081 52.037 0.021 0.000 0.885 382 A CB -0.688 18.346 19.000 0.057 0.000 0.933 382 A HN 0.844 nan 8.150 nan 0.000 0.506 383 W N -0.209 121.144 121.300 0.090 0.000 2.321 383 W HA -0.231 4.438 4.660 0.016 0.000 0.306 383 W C 1.256 177.799 176.519 0.041 0.000 1.217 383 W CA 1.250 58.639 57.345 0.072 0.000 1.257 383 W CB -0.924 28.588 29.460 0.087 0.000 1.145 383 W HN 0.286 nan 8.180 nan 0.000 0.509 384 L N 1.116 121.882 121.223 -0.762 0.000 2.072 384 L HA -0.137 4.213 4.340 0.018 0.000 0.205 384 L C 2.824 179.531 176.870 -0.272 0.000 1.079 384 L CA 1.757 56.172 54.840 -0.710 0.000 0.752 384 L CB -0.434 40.870 42.059 -1.259 0.000 0.906 384 L HN -0.025 nan 8.230 nan 0.000 0.436 385 E N 0.199 120.248 120.200 -0.251 0.000 2.070 385 E HA -0.289 4.072 4.350 0.018 0.000 0.197 385 E C 2.155 178.728 176.600 -0.044 0.000 1.004 385 E CA 1.854 58.184 56.400 -0.117 0.000 0.805 385 E CB -0.159 29.494 29.700 -0.078 0.000 0.744 385 E HN 0.537 nan 8.360 nan 0.000 0.451 386 I N 0.931 121.494 120.570 -0.013 0.000 2.226 386 I HA -0.285 3.895 4.170 0.018 0.000 0.245 386 I C 2.387 178.494 176.117 -0.016 0.000 1.100 386 I CA 0.887 62.176 61.300 -0.017 0.000 1.374 386 I CB -0.222 37.777 38.000 -0.003 0.000 1.057 386 I HN 0.136 nan 8.210 nan 0.000 0.413 387 L N -0.293 120.952 121.223 0.037 0.000 2.042 387 L HA -0.252 4.099 4.340 0.018 0.000 0.210 387 L C 2.647 179.520 176.870 0.006 0.000 1.076 387 L CA 1.576 56.448 54.840 0.052 0.000 0.749 387 L CB -0.361 41.789 42.059 0.151 0.000 0.893 387 L HN 0.296 nan 8.230 nan 0.000 0.432 388 M N -0.905 118.683 119.600 -0.019 0.000 2.132 388 M HA -0.227 4.263 4.480 0.018 0.000 0.263 388 M C 2.316 178.608 176.300 -0.013 0.000 1.065 388 M CA 1.651 56.917 55.300 -0.056 0.000 1.122 388 M CB -0.187 32.365 32.600 -0.079 0.000 1.365 388 M HN 0.207 nan 8.290 nan 0.000 0.411 389 I N 0.016 120.625 120.570 0.065 0.000 2.361 389 I HA -0.188 3.993 4.170 0.018 0.000 0.251 389 I C 2.104 178.430 176.117 0.348 0.000 1.133 389 I CA 1.314 62.749 61.300 0.226 0.000 1.413 389 I CB -0.299 37.858 38.000 0.261 0.000 1.073 389 I HN 0.297 nan 8.210 nan 0.000 0.424 390 G N 1.008 109.943 108.800 0.225 0.000 2.414 390 G HA2 -0.288 3.682 3.960 0.018 0.000 0.215 390 G HA3 -0.288 3.682 3.960 0.018 0.000 0.215 390 G C 1.525 176.451 174.900 0.043 0.000 1.188 390 G CA 0.807 46.036 45.100 0.216 0.000 0.783 390 G HN 0.391 nan 8.290 nan 0.000 0.537 391 L N 0.966 122.142 121.223 -0.079 0.000 2.013 391 L HA -0.070 4.280 4.340 0.018 0.000 0.212 391 L C 2.819 179.537 176.870 -0.254 0.000 1.073 391 L CA 1.717 56.401 54.840 -0.259 0.000 0.753 391 L CB -0.816 40.988 42.059 -0.424 0.000 0.890 391 L HN 0.075 nan 8.230 nan 0.000 0.432 392 V N -0.454 119.363 119.914 -0.163 0.000 2.332 392 V HA -0.320 3.810 4.120 0.018 0.000 0.248 392 V C 2.223 178.301 176.094 -0.026 0.000 1.055 392 V CA 2.255 64.465 62.300 -0.150 0.000 1.038 392 V CB -0.872 30.851 31.823 -0.166 0.000 0.651 392 V HN 0.817 nan 8.190 nan 0.000 0.450 393 W N 0.979 122.196 121.300 -0.137 0.000 2.402 393 W HA -0.115 4.559 4.660 0.025 0.000 0.286 393 W C 2.326 178.654 176.519 -0.319 0.000 1.221 393 W CA 1.138 58.304 57.345 -0.299 0.000 1.257 393 W CB -0.140 28.707 29.460 -1.021 0.000 1.120 393 W HN 0.200 nan 8.180 nan 0.000 0.551 394 R N 0.029 120.297 120.500 -0.386 0.000 2.193 394 R HA -0.021 4.329 4.340 0.018 0.000 0.213 394 R C 2.218 178.269 176.300 -0.416 0.000 1.055 394 R CA 1.311 57.145 56.100 -0.443 0.000 0.995 394 R CB -0.322 29.799 30.300 -0.298 0.000 0.893 394 R HN -0.005 nan 8.270 nan 0.000 0.459 395 S N 0.617 116.106 115.700 -0.351 0.000 2.496 395 S HA 0.037 4.518 4.470 0.018 0.000 0.224 395 S C 1.791 176.296 174.600 -0.158 0.000 0.996 395 S CA 0.263 58.293 58.200 -0.282 0.000 0.927 395 S CB 0.082 63.105 63.200 -0.295 0.000 0.774 395 S HN 0.177 nan 8.310 nan 0.000 0.524 396 M N 1.921 121.383 119.600 -0.231 0.000 2.513 396 M HA -0.241 4.250 4.480 0.018 0.000 0.256 396 M C 1.586 177.806 176.300 -0.133 0.000 1.061 396 M CA 1.805 56.984 55.300 -0.202 0.000 1.065 396 M CB -1.106 31.246 32.600 -0.413 0.000 1.279 396 M HN 0.498 nan 8.290 nan 0.000 0.453 397 E N -0.261 119.870 120.200 -0.115 0.000 2.368 397 E HA 0.077 4.438 4.350 0.018 0.000 0.283 397 E C -0.774 175.685 176.600 -0.234 0.000 1.476 397 E CA 0.052 56.364 56.400 -0.147 0.000 1.786 397 E CB -0.412 29.169 29.700 -0.198 0.000 1.518 397 E HN 0.571 nan 8.360 nan 0.000 0.456 398 H N -0.532 118.451 119.070 -0.144 0.000 3.083 398 H HA 0.249 4.816 4.556 0.017 0.000 0.217 398 H C -2.700 172.568 175.328 -0.099 0.000 1.397 398 H CA -1.617 54.362 56.048 -0.115 0.000 1.248 398 H CB 0.502 30.187 29.762 -0.128 0.000 2.199 398 H HN 0.349 nan 8.280 nan 0.000 0.521 399 P HA -0.127 nan 4.420 nan 0.000 0.261 399 P C 0.642 177.934 177.300 -0.012 0.000 1.158 399 P CA 0.984 64.065 63.100 -0.033 0.000 0.758 399 P CB 0.678 32.350 31.700 -0.046 0.000 0.763 400 V N 0.972 120.877 119.914 -0.015 0.000 1.929 400 V HA -0.266 3.865 4.120 0.018 0.000 0.098 400 V C 0.603 176.711 176.094 0.022 0.000 1.162 400 V CA 1.584 63.887 62.300 0.005 0.000 1.872 400 V CB -1.548 30.283 31.823 0.013 0.000 1.572 400 V HN 0.640 nan 8.190 nan 0.000 0.948 401 K N 0.009 120.417 120.400 0.013 0.000 2.281 401 K HA 0.835 5.165 4.320 0.018 0.000 0.242 401 K C -0.620 175.928 176.600 -0.086 0.000 0.971 401 K CA -0.668 55.628 56.287 0.015 0.000 0.834 401 K CB 2.660 35.201 32.500 0.069 0.000 1.181 401 K HN 0.245 nan 8.250 nan 0.000 0.435 402 L N 2.623 123.763 121.223 -0.138 0.000 2.345 402 L HA 0.286 4.636 4.340 0.018 0.000 0.274 402 L C -0.451 176.228 176.870 -0.319 0.000 0.999 402 L CA -0.982 53.645 54.840 -0.355 0.000 0.849 402 L CB 1.310 43.017 42.059 -0.586 0.000 1.220 402 L HN 0.260 nan 8.230 nan 0.000 0.422 403 L N 3.470 124.449 121.223 -0.406 0.000 2.395 403 L HA 0.206 4.557 4.340 0.018 0.000 0.268 403 L C 0.572 177.244 176.870 -0.330 0.000 1.223 403 L CA 0.588 55.208 54.840 -0.367 0.000 1.093 403 L CB -0.394 41.327 42.059 -0.563 0.000 1.349 403 L HN 0.401 nan 8.230 nan 0.000 0.427 404 F N 2.393 122.218 119.950 -0.207 0.000 2.171 404 F HA 0.076 4.614 4.527 0.018 0.000 0.300 404 F C 1.458 177.153 175.800 -0.176 0.000 1.090 404 F CA 1.168 59.064 58.000 -0.172 0.000 1.293 404 F CB -0.085 38.833 39.000 -0.136 0.000 1.013 404 F HN 0.570 nan 8.300 nan 0.000 0.486 405 A N -1.925 120.883 122.820 -0.019 0.000 2.606 405 A HA 0.502 4.833 4.320 0.018 0.000 0.293 405 A C -2.092 175.342 177.584 -0.251 0.000 1.082 405 A CA -1.177 50.758 52.037 -0.169 0.000 0.685 405 A CB 0.514 19.444 19.000 -0.117 0.000 1.284 405 A HN -0.165 nan 8.150 nan 0.000 0.408 406 P HA -0.165 nan 4.420 nan 0.000 0.215 406 P C 0.797 178.006 177.300 -0.151 0.000 1.157 406 P CA 1.871 64.764 63.100 -0.345 0.000 0.874 406 P CB 0.027 31.404 31.700 -0.539 0.000 0.790 407 N N -0.342 118.285 118.700 -0.122 0.000 2.375 407 N HA 0.032 4.782 4.740 0.018 0.000 0.220 407 N C -0.158 175.407 175.510 0.091 0.000 1.170 407 N CA 0.259 53.364 53.050 0.092 0.000 0.833 407 N CB -0.430 38.223 38.487 0.278 0.000 1.069 407 N HN 0.090 nan 8.380 nan 0.000 0.479 408 L N 0.243 121.491 121.223 0.041 0.000 2.422 408 L HA 0.415 4.766 4.340 0.018 0.000 0.263 408 L C -1.895 175.031 176.870 0.094 0.000 1.372 408 L CA -0.655 54.235 54.840 0.084 0.000 0.857 408 L CB 0.786 42.874 42.059 0.049 0.000 1.024 408 L HN 0.038 nan 8.230 nan 0.000 0.507 409 L N 3.446 124.722 121.223 0.089 0.000 2.265 409 L HA 0.671 5.022 4.340 0.018 0.000 0.289 409 L C -1.230 175.727 176.870 0.145 0.000 1.033 409 L CA -0.005 54.876 54.840 0.067 0.000 0.814 409 L CB 1.082 43.157 42.059 0.026 0.000 1.203 409 L HN 0.454 nan 8.230 nan 0.000 0.423 410 L N 4.705 126.049 121.223 0.200 0.000 2.334 410 L HA 0.574 4.924 4.340 0.018 0.000 0.276 410 L C -0.510 176.498 176.870 0.230 0.000 1.014 410 L CA -0.861 54.137 54.840 0.264 0.000 0.815 410 L CB 1.761 44.071 42.059 0.419 0.000 1.268 410 L HN 0.628 nan 8.230 nan 0.000 0.428 411 D N 1.678 122.211 120.400 0.221 0.000 2.326 411 D HA 0.193 4.844 4.640 0.018 0.000 0.248 411 D C 0.724 177.174 176.300 0.249 0.000 1.001 411 D CA -0.825 53.283 54.000 0.181 0.000 0.961 411 D CB 1.853 42.722 40.800 0.115 0.000 1.183 411 D HN 0.446 nan 8.370 nan 0.000 0.502 412 R N 0.541 121.170 120.500 0.215 0.000 2.159 412 R HA -0.260 4.091 4.340 0.018 0.000 0.249 412 R C 1.551 177.914 176.300 0.104 0.000 1.136 412 R CA 2.114 58.344 56.100 0.216 0.000 0.951 412 R CB -0.307 30.068 30.300 0.125 0.000 0.876 412 R HN 0.487 nan 8.270 nan 0.000 0.440 413 N N 0.653 119.395 118.700 0.070 0.000 2.060 413 N HA -0.234 4.517 4.740 0.018 0.000 0.195 413 N C 1.741 177.249 175.510 -0.004 0.000 1.028 413 N CA 1.888 54.953 53.050 0.025 0.000 0.861 413 N CB -0.374 38.133 38.487 0.034 0.000 1.029 413 N HN 0.510 nan 8.380 nan 0.000 0.428 414 Q N -0.241 119.582 119.800 0.038 0.000 2.364 414 Q HA -0.007 4.343 4.340 0.018 0.000 0.209 414 Q C 2.047 177.955 176.000 -0.154 0.000 0.977 414 Q CA 0.957 56.776 55.803 0.027 0.000 0.885 414 Q CB -0.196 28.630 28.738 0.147 0.000 0.941 414 Q HN 0.423 nan 8.270 nan 0.000 0.464 415 G N 1.232 109.818 108.800 -0.357 0.000 2.443 415 G HA2 -0.216 3.755 3.960 0.018 0.000 0.219 415 G HA3 -0.216 3.755 3.960 0.018 0.000 0.219 415 G C 1.172 175.787 174.900 -0.476 0.000 1.131 415 G CA 0.259 44.787 45.100 -0.953 0.000 0.775 415 G HN 0.220 nan 8.290 nan 0.000 0.547 416 K N -0.235 120.021 120.400 -0.240 0.000 2.362 416 K HA -0.017 4.313 4.320 0.018 0.000 0.200 416 K C 2.289 178.828 176.600 -0.100 0.000 1.046 416 K CA 0.529 56.735 56.287 -0.135 0.000 0.952 416 K CB -0.234 32.223 32.500 -0.071 0.000 0.753 416 K HN 0.313 nan 8.250 nan 0.000 0.466 417 C N 0.657 119.894 119.300 -0.104 0.000 2.435 417 C HA -0.009 4.461 4.460 0.018 0.000 0.279 417 C C 1.241 176.200 174.990 -0.051 0.000 1.321 417 C CA 0.039 59.028 59.018 -0.049 0.000 1.752 417 C CB -0.165 27.574 27.740 -0.003 0.000 1.959 417 C HN 0.072 nan 8.230 nan 0.000 0.500 418 V N 1.385 121.243 119.914 -0.094 0.000 2.398 418 V HA 0.210 4.340 4.120 0.018 0.000 0.286 418 V C 0.077 176.168 176.094 -0.005 0.000 1.026 418 V CA -0.441 61.837 62.300 -0.037 0.000 0.868 418 V CB 1.335 33.141 31.823 -0.028 0.000 0.982 418 V HN 0.367 nan 8.190 nan 0.000 0.443 419 E N 3.157 123.379 120.200 0.036 0.000 2.529 419 E HA 0.209 4.569 4.350 0.018 0.000 0.259 419 E C 1.335 178.016 176.600 0.136 0.000 0.966 419 E CA 1.079 57.509 56.400 0.050 0.000 0.937 419 E CB 0.405 30.122 29.700 0.028 0.000 0.923 419 E HN 1.056 nan 8.360 nan 0.000 0.468 420 G N 3.861 112.708 108.800 0.078 0.000 2.196 420 G HA2 -0.361 3.609 3.960 0.018 0.000 0.268 420 G HA3 -0.361 3.609 3.960 0.018 0.000 0.268 420 G C 0.694 175.610 174.900 0.028 0.000 0.975 420 G CA 0.861 46.026 45.100 0.107 0.000 0.648 420 G HN 0.582 nan 8.290 nan 0.000 0.538 421 M N 0.209 119.766 119.600 -0.071 0.000 2.193 421 M HA 0.313 4.804 4.480 0.018 0.000 0.265 421 M C 2.431 178.564 176.300 -0.279 0.000 1.071 421 M CA 2.187 57.312 55.300 -0.291 0.000 1.140 421 M CB -0.643 31.785 32.600 -0.285 0.000 1.369 421 M HN 0.427 nan 8.290 nan 0.000 0.423 422 V N 0.347 120.100 119.914 -0.268 0.000 2.282 422 V HA -0.333 3.798 4.120 0.018 0.000 0.249 422 V C 1.954 178.040 176.094 -0.012 0.000 1.057 422 V CA 2.576 64.751 62.300 -0.209 0.000 1.032 422 V CB -0.443 31.299 31.823 -0.134 0.000 0.645 422 V HN 0.602 nan 8.190 nan 0.000 0.447 423 E N 0.072 120.264 120.200 -0.012 0.000 2.049 423 E HA -0.246 4.115 4.350 0.018 0.000 0.198 423 E C 2.024 178.657 176.600 0.056 0.000 1.007 423 E CA 2.412 58.828 56.400 0.026 0.000 0.809 423 E CB -0.359 29.350 29.700 0.015 0.000 0.749 423 E HN 0.683 nan 8.360 nan 0.000 0.450 424 I N -0.016 120.583 120.570 0.047 0.000 2.194 424 I HA -0.285 3.895 4.170 0.018 0.000 0.246 424 I C 1.954 178.169 176.117 0.164 0.000 1.093 424 I CA 0.960 62.301 61.300 0.068 0.000 1.355 424 I CB -0.347 37.669 38.000 0.027 0.000 1.046 424 I HN 0.093 nan 8.210 nan 0.000 0.413 425 F N 1.691 121.614 119.950 -0.046 0.000 2.091 425 F HA -0.286 4.252 4.527 0.018 0.000 0.299 425 F C 2.347 178.126 175.800 -0.035 0.000 1.103 425 F CA 1.708 59.696 58.000 -0.019 0.000 1.228 425 F CB -0.790 38.214 39.000 0.005 0.000 0.984 425 F HN 0.155 nan 8.300 nan 0.000 0.477 426 D N -0.473 120.031 120.400 0.173 0.000 2.149 426 D HA -0.211 4.440 4.640 0.018 0.000 0.198 426 D C 2.412 178.718 176.300 0.010 0.000 0.990 426 D CA 1.349 55.391 54.000 0.070 0.000 0.839 426 D CB -0.363 40.472 40.800 0.058 0.000 0.948 426 D HN 0.293 nan 8.370 nan 0.000 0.460 427 M N -0.190 119.417 119.600 0.011 0.000 2.099 427 M HA -0.077 4.413 4.480 0.018 0.000 0.262 427 M C 2.352 178.600 176.300 -0.086 0.000 1.067 427 M CA 0.885 56.173 55.300 -0.021 0.000 1.124 427 M CB -0.160 32.447 32.600 0.011 0.000 1.353 427 M HN -0.019 nan 8.290 nan 0.000 0.410 428 L N 0.116 121.273 121.223 -0.110 0.000 2.012 428 L HA -0.243 4.108 4.340 0.018 0.000 0.210 428 L C 2.393 179.132 176.870 -0.217 0.000 1.073 428 L CA 1.294 56.015 54.840 -0.199 0.000 0.748 428 L CB -0.695 41.193 42.059 -0.284 0.000 0.891 428 L HN 0.334 nan 8.230 nan 0.000 0.431 429 L N -0.526 120.595 121.223 -0.171 0.000 2.046 429 L HA -0.213 4.137 4.340 0.018 0.000 0.208 429 L C 2.869 179.656 176.870 -0.137 0.000 1.077 429 L CA 1.175 55.928 54.840 -0.145 0.000 0.747 429 L CB -0.726 41.287 42.059 -0.078 0.000 0.896 429 L HN 0.261 nan 8.230 nan 0.000 0.432 430 A N -0.476 122.270 122.820 -0.122 0.000 1.933 430 A HA -0.195 4.136 4.320 0.018 0.000 0.218 430 A C 2.335 179.803 177.584 -0.192 0.000 1.175 430 A CA 2.326 54.286 52.037 -0.129 0.000 0.628 430 A CB -0.808 18.124 19.000 -0.112 0.000 0.814 430 A HN 0.417 nan 8.150 nan 0.000 0.444 431 T N -0.892 113.508 114.554 -0.257 0.000 2.857 431 T HA -0.086 4.275 4.350 0.018 0.000 0.266 431 T C 2.241 176.651 174.700 -0.484 0.000 1.048 431 T CA 1.403 63.259 62.100 -0.407 0.000 1.139 431 T CB -0.280 68.317 68.868 -0.453 0.000 0.874 431 T HN 0.517 nan 8.240 nan 0.000 0.455 432 S N 1.275 116.771 115.700 -0.339 0.000 2.353 432 S HA -0.151 4.330 4.470 0.018 0.000 0.222 432 S C 2.343 176.866 174.600 -0.129 0.000 1.035 432 S CA 1.799 59.855 58.200 -0.239 0.000 1.025 432 S CB -0.585 62.499 63.200 -0.193 0.000 0.902 432 S HN 0.451 nan 8.310 nan 0.000 0.440 433 S N 1.086 116.716 115.700 -0.117 0.000 2.399 433 S HA -0.074 4.406 4.470 0.018 0.000 0.231 433 S C 1.883 176.465 174.600 -0.031 0.000 1.022 433 S CA 1.352 59.514 58.200 -0.064 0.000 0.983 433 S CB -0.453 62.708 63.200 -0.065 0.000 0.803 433 S HN 0.491 nan 8.310 nan 0.000 0.480 434 R N 1.185 121.645 120.500 -0.068 0.000 2.075 434 R HA 0.027 4.377 4.340 0.018 0.000 0.232 434 R C 1.652 178.058 176.300 0.178 0.000 1.126 434 R CA 1.427 57.525 56.100 -0.004 0.000 0.963 434 R CB -0.925 29.319 30.300 -0.094 0.000 0.858 434 R HN 0.304 nan 8.270 nan 0.000 0.435 435 F N 0.650 120.596 119.950 -0.007 0.000 2.146 435 F HA 0.015 4.554 4.527 0.020 0.000 0.298 435 F C 2.383 178.186 175.800 0.004 0.000 1.096 435 F CA 1.446 59.463 58.000 0.028 0.000 1.275 435 F CB -0.919 38.116 39.000 0.059 0.000 1.008 435 F HN 0.137 nan 8.300 nan 0.000 0.480 436 R N 0.142 120.739 120.500 0.162 0.000 2.075 436 R HA -0.170 4.181 4.340 0.018 0.000 0.232 436 R C 2.314 178.639 176.300 0.042 0.000 1.126 436 R CA 1.237 57.367 56.100 0.050 0.000 0.963 436 R CB -0.400 29.895 30.300 -0.008 0.000 0.858 436 R HN 0.224 nan 8.270 nan 0.000 0.435 437 M N -0.162 119.466 119.600 0.047 0.000 2.202 437 M HA -0.179 4.311 4.480 0.018 0.000 0.262 437 M C 1.430 177.756 176.300 0.044 0.000 1.063 437 M CA 1.683 57.003 55.300 0.032 0.000 1.097 437 M CB 0.159 32.775 32.600 0.026 0.000 1.382 437 M HN 0.282 nan 8.290 nan 0.000 0.413 438 M N -0.952 118.695 119.600 0.077 0.000 2.428 438 M HA 0.088 4.579 4.480 0.018 0.000 0.239 438 M C -0.191 176.137 176.300 0.046 0.000 1.121 438 M CA 0.072 55.413 55.300 0.068 0.000 1.019 438 M CB 0.008 32.670 32.600 0.102 0.000 1.485 438 M HN 0.226 nan 8.290 nan 0.000 0.484 439 N N 1.964 120.691 118.700 0.045 0.000 2.671 439 N HA -0.165 4.585 4.740 0.018 0.000 0.261 439 N C -0.944 174.591 175.510 0.042 0.000 1.053 439 N CA 0.008 53.076 53.050 0.031 0.000 0.732 439 N CB -0.814 37.682 38.487 0.016 0.000 0.887 439 N HN 0.165 nan 8.380 nan 0.000 0.546 440 L N 1.001 122.259 121.223 0.059 0.000 2.418 440 L HA 0.146 4.496 4.340 0.018 0.000 0.274 440 L C 0.285 177.275 176.870 0.200 0.000 1.135 440 L CA 0.410 55.280 54.840 0.050 0.000 0.870 440 L CB 0.589 42.591 42.059 -0.096 0.000 1.154 440 L HN 0.193 nan 8.230 nan 0.000 0.462 441 Q N 3.401 123.266 119.800 0.108 0.000 2.299 441 Q HA 0.246 4.597 4.340 0.018 0.000 0.246 441 Q C 1.136 177.190 176.000 0.091 0.000 0.935 441 Q CA 0.570 56.458 55.803 0.142 0.000 0.887 441 Q CB 1.383 30.151 28.738 0.050 0.000 1.223 441 Q HN 0.895 nan 8.270 nan 0.000 0.439 442 G N 2.209 111.109 108.800 0.166 0.000 2.469 442 G HA2 -0.309 3.662 3.960 0.018 0.000 0.220 442 G HA3 -0.309 3.662 3.960 0.018 0.000 0.220 442 G C 1.052 175.864 174.900 -0.145 0.000 1.136 442 G CA 0.864 45.876 45.100 -0.146 0.000 0.759 442 G HN 0.566 nan 8.290 nan 0.000 0.562 443 E N 0.642 120.808 120.200 -0.057 0.000 2.085 443 E HA -0.091 4.269 4.350 0.018 0.000 0.194 443 E C 2.468 179.004 176.600 -0.107 0.000 0.994 443 E CA 1.428 57.788 56.400 -0.068 0.000 0.801 443 E CB -0.159 29.512 29.700 -0.047 0.000 0.743 443 E HN 0.650 nan 8.360 nan 0.000 0.453 444 E N -0.447 119.688 120.200 -0.108 0.000 2.072 444 E HA -0.149 4.211 4.350 0.018 0.000 0.190 444 E C 1.854 178.335 176.600 -0.198 0.000 0.982 444 E CA 0.727 57.053 56.400 -0.124 0.000 0.803 444 E CB -0.257 29.382 29.700 -0.101 0.000 0.755 444 E HN 0.216 nan 8.360 nan 0.000 0.453 445 F N 2.197 121.872 119.950 -0.458 0.000 2.120 445 F HA -0.254 4.287 4.527 0.023 0.000 0.300 445 F C 2.170 177.712 175.800 -0.430 0.000 1.095 445 F CA 1.669 59.291 58.000 -0.631 0.000 1.249 445 F CB -0.481 37.685 39.000 -1.390 0.000 0.995 445 F HN -0.083 nan 8.300 nan 0.000 0.480 446 V N -2.174 117.377 119.914 -0.605 0.000 2.626 446 V HA -0.220 3.910 4.120 0.018 0.000 0.252 446 V C 2.406 178.318 176.094 -0.304 0.000 1.067 446 V CA 1.505 63.498 62.300 -0.512 0.000 1.081 446 V CB -1.889 29.804 31.823 -0.217 0.000 0.686 446 V HN 0.505 nan 8.190 nan 0.000 0.468 447 C N 0.305 119.468 119.300 -0.230 0.000 2.473 447 C HA 0.040 4.510 4.460 0.018 0.000 0.279 447 C C 2.733 177.642 174.990 -0.135 0.000 1.250 447 C CA 1.131 60.071 59.018 -0.130 0.000 1.713 447 C CB -1.116 26.571 27.740 -0.089 0.000 2.066 447 C HN 0.582 nan 8.230 nan 0.000 0.474 448 L N 0.991 122.111 121.223 -0.172 0.000 2.034 448 L HA -0.288 4.062 4.340 0.018 0.000 0.217 448 L C 2.620 179.414 176.870 -0.127 0.000 1.077 448 L CA 2.085 56.853 54.840 -0.120 0.000 0.769 448 L CB -0.735 41.261 42.059 -0.106 0.000 0.890 448 L HN 0.440 nan 8.230 nan 0.000 0.435 449 K N -0.338 119.891 120.400 -0.285 0.000 2.057 449 K HA -0.154 4.176 4.320 0.018 0.000 0.207 449 K C 2.233 178.871 176.600 0.063 0.000 1.049 449 K CA 1.659 57.822 56.287 -0.207 0.000 0.931 449 K CB 0.011 32.197 32.500 -0.523 0.000 0.714 449 K HN 0.134 nan 8.250 nan 0.000 0.440 450 S N 0.857 116.603 115.700 0.077 0.000 2.382 450 S HA -0.092 4.388 4.470 0.018 0.000 0.228 450 S C 1.815 176.432 174.600 0.029 0.000 1.027 450 S CA 1.197 59.445 58.200 0.080 0.000 0.991 450 S CB -0.210 62.987 63.200 -0.006 0.000 0.823 450 S HN 0.271 nan 8.310 nan 0.000 0.469 451 I N 1.165 121.743 120.570 0.013 0.000 2.252 451 I HA -0.176 4.005 4.170 0.018 0.000 0.245 451 I C 1.999 178.141 176.117 0.041 0.000 1.102 451 I CA 1.138 62.451 61.300 0.022 0.000 1.385 451 I CB -0.360 37.652 38.000 0.019 0.000 1.064 451 I HN 0.249 nan 8.210 nan 0.000 0.414 452 I N 0.220 120.816 120.570 0.044 0.000 2.163 452 I HA -0.319 3.861 4.170 0.018 0.000 0.243 452 I C 2.550 178.706 176.117 0.065 0.000 1.085 452 I CA 1.276 62.607 61.300 0.052 0.000 1.347 452 I CB -0.346 37.681 38.000 0.044 0.000 1.044 452 I HN 0.247 nan 8.210 nan 0.000 0.408 453 L N 0.630 121.910 121.223 0.094 0.000 2.079 453 L HA -0.211 4.140 4.340 0.018 0.000 0.210 453 L C 2.179 179.098 176.870 0.081 0.000 1.081 453 L CA 1.961 56.855 54.840 0.091 0.000 0.752 453 L CB -0.325 41.760 42.059 0.044 0.000 0.896 453 L HN 0.158 nan 8.230 nan 0.000 0.433 454 L N -1.184 120.076 121.223 0.063 0.000 2.202 454 L HA 0.004 4.354 4.340 0.018 0.000 0.205 454 L C 1.999 178.887 176.870 0.029 0.000 1.083 454 L CA 1.038 55.913 54.840 0.059 0.000 0.790 454 L CB -0.488 41.585 42.059 0.023 0.000 0.942 454 L HN 0.327 nan 8.230 nan 0.000 0.452 455 N N -0.738 117.992 118.700 0.049 0.000 2.422 455 N HA -0.061 4.689 4.740 0.018 0.000 0.181 455 N C 1.682 177.243 175.510 0.084 0.000 1.080 455 N CA 0.507 53.609 53.050 0.087 0.000 0.893 455 N CB 0.304 38.855 38.487 0.108 0.000 0.973 455 N HN 0.015 nan 8.380 nan 0.000 0.456 456 S N -1.347 114.376 115.700 0.038 0.000 2.348 456 S HA 0.079 4.560 4.470 0.018 0.000 0.219 456 S C 1.636 176.226 174.600 -0.016 0.000 1.033 456 S CA 1.100 59.309 58.200 0.016 0.000 0.974 456 S CB -0.420 62.780 63.200 0.001 0.000 0.868 456 S HN 0.542 nan 8.310 nan 0.000 0.459 457 G N 0.479 109.220 108.800 -0.097 0.000 3.042 457 G HA2 0.074 4.045 3.960 0.018 0.000 0.212 457 G HA3 0.074 4.045 3.960 0.018 0.000 0.212 457 G C 1.176 175.874 174.900 -0.336 0.000 1.166 457 G CA 0.198 45.183 45.100 -0.192 0.000 0.767 457 G HN 0.375 nan 8.290 nan 0.000 0.546 458 V N -0.123 119.583 119.914 -0.347 0.000 2.688 458 V HA -0.075 4.055 4.120 0.018 0.000 0.256 458 V C 1.284 177.065 176.094 -0.522 0.000 1.084 458 V CA 1.211 63.136 62.300 -0.625 0.000 1.103 458 V CB -0.426 31.197 31.823 -0.333 0.000 0.688 458 V HN 0.462 nan 8.190 nan 0.000 0.480 459 Y N -0.100 120.094 120.300 -0.177 0.000 2.751 459 Y HA 0.388 4.949 4.550 0.018 0.000 0.289 459 Y C 1.492 177.377 175.900 -0.026 0.000 1.110 459 Y CA 0.355 58.432 58.100 -0.039 0.000 1.251 459 Y CB 0.365 38.835 38.460 0.017 0.000 1.178 459 Y HN 0.198 nan 8.280 nan 0.000 0.540 460 T N -1.756 112.817 114.554 0.033 0.000 3.041 460 T HA 0.137 4.497 4.350 0.018 0.000 0.276 460 T C 0.355 174.999 174.700 -0.094 0.000 0.948 460 T CA -0.217 61.933 62.100 0.083 0.000 0.885 460 T CB 0.040 69.059 68.868 0.253 0.000 1.175 460 T HN -0.115 nan 8.240 nan 0.000 0.529 470 E N 0.966 121.126 120.200 -0.067 0.000 2.268 470 E HA -0.204 4.156 4.350 0.018 0.000 0.195 470 E C 1.440 178.003 176.600 -0.062 0.000 0.995 470 E CA 1.091 57.458 56.400 -0.055 0.000 0.836 470 E CB 0.336 29.992 29.700 -0.073 0.000 0.763 470 E HN 0.297 nan 8.360 nan 0.000 0.491 471 E N 1.307 121.428 120.200 -0.132 0.000 2.076 471 E HA -0.085 4.276 4.350 0.018 0.000 0.190 471 E C 1.695 178.251 176.600 -0.074 0.000 0.979 471 E CA 1.008 57.299 56.400 -0.181 0.000 0.807 471 E CB 0.180 29.597 29.700 -0.471 0.000 0.761 471 E HN 0.023 nan 8.360 nan 0.000 0.454 472 K N 0.405 120.779 120.400 -0.043 0.000 2.057 472 K HA -0.139 4.192 4.320 0.018 0.000 0.207 472 K C 1.680 178.263 176.600 -0.029 0.000 1.049 472 K CA 1.347 57.635 56.287 0.002 0.000 0.931 472 K CB -0.142 32.383 32.500 0.042 0.000 0.714 472 K HN 0.143 nan 8.250 nan 0.000 0.440 473 D N -0.006 120.435 120.400 0.069 0.000 2.123 473 D HA -0.190 4.460 4.640 0.018 0.000 0.196 473 D C 1.798 178.177 176.300 0.130 0.000 0.992 473 D CA 1.140 55.215 54.000 0.125 0.000 0.833 473 D CB -0.287 40.560 40.800 0.078 0.000 0.954 473 D HN 0.376 nan 8.370 nan 0.000 0.455 474 H N 0.293 119.350 119.070 -0.021 0.000 2.293 474 H HA -0.060 4.494 4.556 -0.002 0.000 0.300 474 H C 2.414 177.729 175.328 -0.021 0.000 1.082 474 H CA 0.952 56.986 56.048 -0.023 0.000 1.308 474 H CB -0.133 29.599 29.762 -0.050 0.000 1.375 474 H HN 0.076 nan 8.280 nan 0.000 0.495 475 I N 0.329 120.808 120.570 -0.153 0.000 2.315 475 I HA -0.322 3.859 4.170 0.018 0.000 0.251 475 I C 2.025 178.019 176.117 -0.205 0.000 1.125 475 I CA 1.614 62.762 61.300 -0.252 0.000 1.392 475 I CB -0.373 37.498 38.000 -0.215 0.000 1.065 475 I HN 0.440 nan 8.210 nan 0.000 0.424 476 H N -0.203 118.861 119.070 -0.010 0.000 2.415 476 H HA 0.039 4.602 4.556 0.013 0.000 0.297 476 H C 2.368 177.699 175.328 0.006 0.000 1.048 476 H CA 0.548 56.600 56.048 0.006 0.000 1.365 476 H CB 0.173 29.944 29.762 0.016 0.000 1.421 476 H HN 0.179 nan 8.280 nan 0.000 0.533 477 R N 0.280 120.853 120.500 0.122 0.000 2.081 477 R HA -0.095 4.255 4.340 0.018 0.000 0.235 477 R C 2.184 178.509 176.300 0.041 0.000 1.131 477 R CA 1.338 57.491 56.100 0.088 0.000 0.960 477 R CB -0.374 29.993 30.300 0.112 0.000 0.856 477 R HN 0.158 nan 8.270 nan 0.000 0.436 478 V N 1.861 121.757 119.914 -0.029 0.000 2.270 478 V HA -0.205 3.925 4.120 0.018 0.000 0.245 478 V C 2.419 178.502 176.094 -0.019 0.000 1.043 478 V CA 1.576 63.837 62.300 -0.064 0.000 1.014 478 V CB -0.523 31.181 31.823 -0.197 0.000 0.645 478 V HN 0.263 nan 8.190 nan 0.000 0.447 479 L N 0.052 121.272 121.223 -0.004 0.000 2.189 479 L HA -0.238 4.113 4.340 0.018 0.000 0.214 479 L C 2.290 179.189 176.870 0.048 0.000 1.097 479 L CA 1.416 56.277 54.840 0.035 0.000 0.764 479 L CB -0.685 41.424 42.059 0.084 0.000 0.900 479 L HN 0.415 nan 8.230 nan 0.000 0.436 480 D N -0.355 120.077 120.400 0.053 0.000 2.149 480 D HA -0.124 4.526 4.640 0.018 0.000 0.201 480 D C 2.227 178.546 176.300 0.033 0.000 0.972 480 D CA 0.814 54.842 54.000 0.047 0.000 0.835 480 D CB 0.068 40.897 40.800 0.048 0.000 0.966 480 D HN 0.092 nan 8.370 nan 0.000 0.476 481 K N 0.777 121.192 120.400 0.025 0.000 2.097 481 K HA -0.002 4.329 4.320 0.018 0.000 0.205 481 K C 2.204 178.816 176.600 0.020 0.000 1.050 481 K CA 0.300 56.599 56.287 0.019 0.000 0.938 481 K CB -0.342 32.167 32.500 0.015 0.000 0.718 481 K HN 0.278 nan 8.250 nan 0.000 0.442 482 I N 0.716 121.295 120.570 0.015 0.000 2.614 482 I HA -0.187 3.993 4.170 0.018 0.000 0.258 482 I C 1.647 177.776 176.117 0.021 0.000 1.189 482 I CA 0.952 62.259 61.300 0.011 0.000 1.462 482 I CB -0.189 37.811 38.000 0.000 0.000 1.092 482 I HN 0.066 nan 8.210 nan 0.000 0.442 483 T N -0.485 114.086 114.554 0.029 0.000 3.009 483 T HA -0.060 4.301 4.350 0.018 0.000 0.258 483 T C 1.436 176.161 174.700 0.042 0.000 1.063 483 T CA 0.763 62.884 62.100 0.036 0.000 1.139 483 T CB -0.077 68.815 68.868 0.040 0.000 0.890 483 T HN 0.267 nan 8.240 nan 0.000 0.471 484 D N 1.395 121.819 120.400 0.039 0.000 2.117 484 D HA -0.048 4.602 4.640 0.018 0.000 0.198 484 D C 2.215 178.556 176.300 0.070 0.000 0.982 484 D CA 1.165 55.190 54.000 0.041 0.000 0.828 484 D CB -0.522 40.290 40.800 0.020 0.000 0.967 484 D HN 0.268 nan 8.370 nan 0.000 0.464 485 T N 1.364 115.959 114.554 0.067 0.000 2.833 485 T HA -0.068 4.292 4.350 0.018 0.000 0.269 485 T C 2.097 176.853 174.700 0.092 0.000 1.054 485 T CA 0.371 62.534 62.100 0.105 0.000 1.135 485 T CB -0.159 68.749 68.868 0.067 0.000 0.869 485 T HN 0.105 nan 8.240 nan 0.000 0.466 486 L N 0.258 121.512 121.223 0.052 0.000 2.072 486 L HA -0.022 4.328 4.340 0.018 0.000 0.205 486 L C 2.280 179.173 176.870 0.039 0.000 1.079 486 L CA 0.811 55.666 54.840 0.026 0.000 0.752 486 L CB -0.221 41.847 42.059 0.014 0.000 0.906 486 L HN 0.222 nan 8.230 nan 0.000 0.436 487 I N -0.572 120.037 120.570 0.064 0.000 2.226 487 I HA -0.346 3.835 4.170 0.018 0.000 0.245 487 I C 2.399 178.577 176.117 0.103 0.000 1.100 487 I CA 1.510 62.852 61.300 0.071 0.000 1.374 487 I CB -1.304 36.740 38.000 0.073 0.000 1.057 487 I HN 0.450 nan 8.210 nan 0.000 0.413 488 H N 1.097 120.171 119.070 0.006 0.000 2.319 488 H HA -0.176 4.394 4.556 0.022 0.000 0.299 488 H C 2.407 177.736 175.328 0.001 0.000 1.092 488 H CA 1.537 57.587 56.048 0.005 0.000 1.302 488 H CB 0.125 29.889 29.762 0.004 0.000 1.373 488 H HN 0.209 nan 8.280 nan 0.000 0.497 489 L N 0.205 121.360 121.223 -0.114 0.000 2.127 489 L HA -0.249 4.101 4.340 0.018 0.000 0.211 489 L C 2.789 179.597 176.870 -0.102 0.000 1.089 489 L CA 1.262 55.997 54.840 -0.176 0.000 0.757 489 L CB -0.302 41.698 42.059 -0.098 0.000 0.899 489 L HN 0.440 nan 8.230 nan 0.000 0.434 490 M N -1.083 118.492 119.600 -0.042 0.000 2.236 490 M HA -0.059 4.432 4.480 0.018 0.000 0.266 490 M C 2.550 178.840 176.300 -0.016 0.000 1.070 490 M CA 1.357 56.642 55.300 -0.025 0.000 1.137 490 M CB -0.454 32.141 32.600 -0.008 0.000 1.378 490 M HN 0.261 nan 8.290 nan 0.000 0.426 491 A N 1.137 123.961 122.820 0.007 0.000 1.877 491 A HA -0.155 4.176 4.320 0.018 0.000 0.216 491 A C 2.146 179.735 177.584 0.007 0.000 1.186 491 A CA 1.609 53.664 52.037 0.029 0.000 0.620 491 A CB -0.554 18.501 19.000 0.091 0.000 0.822 491 A HN 0.394 nan 8.150 nan 0.000 0.443 492 K N -0.356 120.024 120.400 -0.032 0.000 2.360 492 K HA -0.012 4.319 4.320 0.018 0.000 0.201 492 K C 1.655 178.231 176.600 -0.039 0.000 1.046 492 K CA 0.829 57.087 56.287 -0.049 0.000 0.945 492 K CB -0.228 32.193 32.500 -0.132 0.000 0.750 492 K HN 0.450 nan 8.250 nan 0.000 0.464 493 A N 0.330 123.126 122.820 -0.039 0.000 2.278 493 A HA 0.207 4.537 4.320 0.018 0.000 0.212 493 A C 1.347 178.921 177.584 -0.017 0.000 1.213 493 A CA 0.753 52.773 52.037 -0.028 0.000 0.840 493 A CB -0.306 18.677 19.000 -0.029 0.000 0.866 493 A HN 0.397 nan 8.150 nan 0.000 0.489 494 G N -1.558 107.235 108.800 -0.012 0.000 2.179 494 G HA2 -0.214 3.756 3.960 0.018 0.000 0.260 494 G HA3 -0.214 3.756 3.960 0.018 0.000 0.260 494 G C 0.028 174.922 174.900 -0.010 0.000 0.977 494 G CA 0.308 45.404 45.100 -0.007 0.000 0.641 494 G HN 0.376 nan 8.290 nan 0.000 0.533 495 L N 2.102 123.316 121.223 -0.015 0.000 2.483 495 L HA 0.475 4.825 4.340 0.018 0.000 0.276 495 L C 1.757 178.614 176.870 -0.022 0.000 1.213 495 L CA 0.881 55.707 54.840 -0.023 0.000 0.843 495 L CB 0.372 42.414 42.059 -0.029 0.000 1.107 495 L HN 0.478 nan 8.230 nan 0.000 0.487 496 T N -0.660 113.874 114.554 -0.033 0.000 2.754 496 T HA 0.234 4.595 4.350 0.018 0.000 0.286 496 T C 1.402 176.074 174.700 -0.046 0.000 0.997 496 T CA -0.516 61.566 62.100 -0.030 0.000 0.982 496 T CB 0.391 69.240 68.868 -0.032 0.000 1.027 496 T HN 0.454 nan 8.240 nan 0.000 0.529 497 L N 0.259 121.468 121.223 -0.022 0.000 2.017 497 L HA -0.134 4.216 4.340 0.018 0.000 0.208 497 L C 3.285 180.080 176.870 -0.126 0.000 1.073 497 L CA 1.889 56.727 54.840 -0.002 0.000 0.745 497 L CB -0.575 41.522 42.059 0.063 0.000 0.894 497 L HN 0.893 nan 8.230 nan 0.000 0.432 498 Q N -0.308 119.393 119.800 -0.164 0.000 2.096 498 Q HA -0.295 4.055 4.340 0.018 0.000 0.204 498 Q C 2.110 177.716 176.000 -0.657 0.000 0.982 498 Q CA 1.910 57.439 55.803 -0.456 0.000 0.850 498 Q CB -0.014 28.658 28.738 -0.111 0.000 0.901 498 Q HN 0.562 nan 8.270 nan 0.000 0.422 499 Q N -0.458 119.164 119.800 -0.297 0.000 2.230 499 Q HA -0.161 4.190 4.340 0.018 0.000 0.202 499 Q C 2.080 177.971 176.000 -0.181 0.000 0.963 499 Q CA 1.227 56.912 55.803 -0.197 0.000 0.866 499 Q CB 0.128 28.806 28.738 -0.099 0.000 0.931 499 Q HN 0.498 nan 8.270 nan 0.000 0.452 500 Q N -0.278 119.414 119.800 -0.180 0.000 2.020 500 Q HA -0.185 4.165 4.340 0.018 0.000 0.198 500 Q C 1.963 177.939 176.000 -0.040 0.000 0.974 500 Q CA 1.640 57.396 55.803 -0.078 0.000 0.829 500 Q CB -0.133 28.591 28.738 -0.022 0.000 0.894 500 Q HN 0.661 nan 8.270 nan 0.000 0.433 501 H N -0.547 118.535 119.070 0.019 0.000 2.495 501 H HA 0.001 4.566 4.556 0.016 0.000 0.287 501 H C 1.733 177.073 175.328 0.020 0.000 1.033 501 H CA 1.247 57.307 56.048 0.019 0.000 1.307 501 H CB -0.218 29.555 29.762 0.017 0.000 1.401 501 H HN 0.195 nan 8.280 nan 0.000 0.555 502 Q N 0.416 120.137 119.800 -0.131 0.000 2.083 502 Q HA -0.069 4.281 4.340 0.018 0.000 0.198 502 Q C 2.532 178.548 176.000 0.028 0.000 0.969 502 Q CA 1.198 57.004 55.803 0.004 0.000 0.838 502 Q CB 0.058 28.720 28.738 -0.127 0.000 0.900 502 Q HN 0.513 nan 8.270 nan 0.000 0.436 503 R N -0.055 120.439 120.500 -0.010 0.000 2.090 503 R HA -0.127 4.224 4.340 0.018 0.000 0.228 503 R C 2.218 178.540 176.300 0.037 0.000 1.110 503 R CA 0.972 57.079 56.100 0.013 0.000 0.973 503 R CB -0.234 30.062 30.300 -0.006 0.000 0.869 503 R HN 0.301 nan 8.270 nan 0.000 0.440 504 L N 0.780 122.031 121.223 0.047 0.000 2.131 504 L HA -0.059 4.291 4.340 0.018 0.000 0.210 504 L C 2.083 178.995 176.870 0.069 0.000 1.092 504 L CA 2.096 56.970 54.840 0.058 0.000 0.759 504 L CB -0.567 41.536 42.059 0.072 0.000 0.903 504 L HN 0.214 nan 8.230 nan 0.000 0.435 505 A N -1.102 121.769 122.820 0.085 0.000 1.897 505 A HA -0.182 4.148 4.320 0.018 0.000 0.215 505 A C 2.149 179.781 177.584 0.080 0.000 1.181 505 A CA 1.382 53.468 52.037 0.082 0.000 0.620 505 A CB -0.484 18.573 19.000 0.094 0.000 0.821 505 A HN 0.625 nan 8.150 nan 0.000 0.443 506 Q N -0.126 119.721 119.800 0.079 0.000 2.061 506 Q HA -0.148 4.203 4.340 0.018 0.000 0.204 506 Q C 2.075 178.143 176.000 0.114 0.000 0.984 506 Q CA 1.653 57.509 55.803 0.089 0.000 0.846 506 Q CB -0.430 28.353 28.738 0.075 0.000 0.902 506 Q HN 0.661 nan 8.270 nan 0.000 0.421 507 L N 0.288 121.570 121.223 0.099 0.000 2.046 507 L HA -0.203 4.147 4.340 0.018 0.000 0.208 507 L C 2.333 179.280 176.870 0.129 0.000 1.077 507 L CA 0.986 55.895 54.840 0.115 0.000 0.747 507 L CB -0.476 41.614 42.059 0.051 0.000 0.896 507 L HN 0.273 nan 8.230 nan 0.000 0.432 508 L N -0.630 120.650 121.223 0.096 0.000 2.093 508 L HA -0.191 4.159 4.340 0.018 0.000 0.208 508 L C 2.468 179.394 176.870 0.094 0.000 1.085 508 L CA 0.922 55.813 54.840 0.085 0.000 0.755 508 L CB -0.439 41.657 42.059 0.063 0.000 0.904 508 L HN 0.271 nan 8.230 nan 0.000 0.435 509 L N -0.302 120.983 121.223 0.103 0.000 2.265 509 L HA -0.198 4.152 4.340 0.018 0.000 0.215 509 L C 2.373 179.354 176.870 0.185 0.000 1.117 509 L CA 1.098 56.002 54.840 0.107 0.000 0.782 509 L CB -0.268 41.858 42.059 0.113 0.000 0.914 509 L HN 0.266 nan 8.230 nan 0.000 0.441 510 I N -0.511 120.198 120.570 0.231 0.000 2.617 510 I HA -0.233 3.948 4.170 0.018 0.000 0.256 510 I C 2.087 178.352 176.117 0.247 0.000 1.167 510 I CA 0.816 62.304 61.300 0.314 0.000 1.469 510 I CB -0.023 38.153 38.000 0.293 0.000 1.098 510 I HN 0.231 nan 8.210 nan 0.000 0.436 511 L N -0.377 120.947 121.223 0.168 0.000 2.362 511 L HA -0.155 4.195 4.340 0.018 0.000 0.219 511 L C 2.525 179.433 176.870 0.063 0.000 1.134 511 L CA 0.662 55.570 54.840 0.113 0.000 0.807 511 L CB -0.549 41.561 42.059 0.086 0.000 0.927 511 L HN 0.189 nan 8.230 nan 0.000 0.447 512 S N -0.704 115.013 115.700 0.028 0.000 2.395 512 S HA -0.129 4.351 4.470 0.018 0.000 0.225 512 S C 1.843 176.366 174.600 -0.129 0.000 1.027 512 S CA 0.855 59.000 58.200 -0.092 0.000 0.965 512 S CB -0.097 62.983 63.200 -0.201 0.000 0.812 512 S HN 0.538 nan 8.310 nan 0.000 0.482 513 H N 0.639 119.731 119.070 0.036 0.000 2.436 513 H HA 0.262 4.828 4.556 0.017 0.000 0.294 513 H C 1.876 177.232 175.328 0.047 0.000 1.048 513 H CA 1.238 57.320 56.048 0.057 0.000 1.353 513 H CB -0.104 29.669 29.762 0.018 0.000 1.414 513 H HN 0.343 nan 8.280 nan 0.000 0.536 514 I N 0.473 121.121 120.570 0.130 0.000 2.493 514 I HA -0.211 3.969 4.170 0.018 0.000 0.254 514 I C 2.469 178.593 176.117 0.012 0.000 1.160 514 I CA 0.926 62.257 61.300 0.051 0.000 1.445 514 I CB -0.043 37.992 38.000 0.057 0.000 1.086 514 I HN 0.140 nan 8.210 nan 0.000 0.433 515 R N 0.739 121.254 120.500 0.024 0.000 2.057 515 R HA -0.218 4.132 4.340 0.018 0.000 0.229 515 R C 2.463 178.763 176.300 0.000 0.000 1.136 515 R CA 1.807 57.905 56.100 -0.002 0.000 0.952 515 R CB -0.764 29.538 30.300 0.003 0.000 0.848 515 R HN 0.293 nan 8.270 nan 0.000 0.430 516 H N -0.045 118.994 119.070 -0.052 0.000 2.353 516 H HA -0.076 4.490 4.556 0.017 0.000 0.298 516 H C 1.761 177.068 175.328 -0.034 0.000 1.103 516 H CA 2.629 58.650 56.048 -0.044 0.000 1.293 516 H CB -0.089 29.646 29.762 -0.044 0.000 1.372 516 H HN 0.233 nan 8.280 nan 0.000 0.501 517 M N -1.221 118.306 119.600 -0.122 0.000 2.200 517 M HA -0.137 4.353 4.480 0.018 0.000 0.265 517 M C 2.625 178.815 176.300 -0.183 0.000 1.066 517 M CA 1.455 56.653 55.300 -0.169 0.000 1.127 517 M CB -0.149 32.407 32.600 -0.072 0.000 1.379 517 M HN 0.302 nan 8.290 nan 0.000 0.420 518 S N 0.869 116.470 115.700 -0.165 0.000 2.356 518 S HA -0.152 4.329 4.470 0.018 0.000 0.223 518 S C 1.450 175.906 174.600 -0.240 0.000 1.032 518 S CA 1.824 59.892 58.200 -0.220 0.000 1.005 518 S CB -0.417 62.647 63.200 -0.227 0.000 0.867 518 S HN 0.521 nan 8.310 nan 0.000 0.449 519 N N 0.506 119.087 118.700 -0.198 0.000 2.061 519 N HA -0.110 4.641 4.740 0.018 0.000 0.193 519 N C 1.895 177.305 175.510 -0.165 0.000 1.030 519 N CA 1.359 54.309 53.050 -0.167 0.000 0.856 519 N CB -0.066 38.357 38.487 -0.107 0.000 1.023 519 N HN 0.255 nan 8.380 nan 0.000 0.424 520 K N 0.469 120.738 120.400 -0.218 0.000 2.057 520 K HA -0.058 4.273 4.320 0.018 0.000 0.207 520 K C 2.133 178.697 176.600 -0.060 0.000 1.049 520 K CA 1.150 57.343 56.287 -0.157 0.000 0.931 520 K CB -0.830 31.529 32.500 -0.237 0.000 0.714 520 K HN 0.275 nan 8.250 nan 0.000 0.440 521 G N 1.043 109.789 108.800 -0.090 0.000 2.418 521 G HA2 -0.267 3.703 3.960 0.018 0.000 0.217 521 G HA3 -0.267 3.703 3.960 0.018 0.000 0.217 521 G C 1.631 176.545 174.900 0.024 0.000 1.158 521 G CA 0.895 45.982 45.100 -0.021 0.000 0.771 521 G HN 0.184 nan 8.290 nan 0.000 0.545 522 M N 0.352 119.890 119.600 -0.103 0.000 2.108 522 M HA -0.009 4.481 4.480 0.018 0.000 0.261 522 M C 2.241 178.556 176.300 0.025 0.000 1.066 522 M CA 1.708 56.938 55.300 -0.118 0.000 1.107 522 M CB -0.242 32.165 32.600 -0.321 0.000 1.356 522 M HN 0.246 nan 8.290 nan 0.000 0.406 523 E N -1.221 118.986 120.200 0.011 0.000 2.150 523 E HA -0.210 4.150 4.350 0.018 0.000 0.193 523 E C 2.072 178.753 176.600 0.135 0.000 0.985 523 E CA 1.308 57.736 56.400 0.047 0.000 0.814 523 E CB -0.366 29.335 29.700 0.002 0.000 0.752 523 E HN 0.652 nan 8.360 nan 0.000 0.466 524 H N -0.174 118.924 119.070 0.047 0.000 2.363 524 H HA -0.078 4.488 4.556 0.017 0.000 0.301 524 H C 2.118 177.499 175.328 0.089 0.000 1.074 524 H CA 1.515 57.599 56.048 0.061 0.000 1.354 524 H CB -0.220 29.562 29.762 0.034 0.000 1.397 524 H HN 0.289 nan 8.280 nan 0.000 0.516 525 L N 0.724 122.070 121.223 0.205 0.000 2.012 525 L HA -0.221 4.129 4.340 0.018 0.000 0.210 525 L C 2.542 179.464 176.870 0.087 0.000 1.073 525 L CA 2.044 56.981 54.840 0.163 0.000 0.748 525 L CB -1.263 40.936 42.059 0.233 0.000 0.891 525 L HN 0.263 nan 8.230 nan 0.000 0.431 526 Y N -0.290 120.022 120.300 0.021 0.000 2.256 526 Y HA -0.282 4.278 4.550 0.017 0.000 0.288 526 Y C 2.845 178.724 175.900 -0.035 0.000 1.155 526 Y CA 1.837 59.945 58.100 0.013 0.000 1.203 526 Y CB -0.523 37.955 38.460 0.029 0.000 0.980 526 Y HN 0.468 nan 8.280 nan 0.000 0.530 527 S N -0.553 115.197 115.700 0.084 0.000 2.406 527 S HA -0.143 4.338 4.470 0.018 0.000 0.228 527 S C 1.846 176.347 174.600 -0.165 0.000 1.020 527 S CA 1.259 59.441 58.200 -0.030 0.000 0.965 527 S CB -0.319 62.848 63.200 -0.055 0.000 0.798 527 S HN 0.450 nan 8.310 nan 0.000 0.488 528 M N 1.408 120.881 119.600 -0.212 0.000 2.394 528 M HA 0.144 4.634 4.480 0.018 0.000 0.264 528 M C 2.126 178.344 176.300 -0.137 0.000 1.073 528 M CA 1.129 56.325 55.300 -0.173 0.000 1.111 528 M CB -1.129 31.385 32.600 -0.143 0.000 1.401 528 M HN 0.486 nan 8.290 nan 0.000 0.448 529 K N -0.082 120.212 120.400 -0.176 0.000 2.103 529 K HA -0.085 4.245 4.320 0.018 0.000 0.204 529 K C 1.740 178.213 176.600 -0.212 0.000 1.052 529 K CA 1.114 57.287 56.287 -0.189 0.000 0.945 529 K CB 0.077 32.432 32.500 -0.242 0.000 0.722 529 K HN 0.300 nan 8.250 nan 0.000 0.443 530 C N 1.730 120.870 119.300 -0.267 0.000 2.491 530 C HA 0.095 4.566 4.460 0.018 0.000 0.277 530 C C 1.775 176.696 174.990 -0.114 0.000 1.455 530 C CA 0.277 59.178 59.018 -0.196 0.000 1.758 530 C CB -0.564 27.069 27.740 -0.178 0.000 1.745 530 C HN 0.388 nan 8.230 nan 0.000 0.558 531 K N -0.071 120.265 120.400 -0.107 0.000 2.348 531 K HA 0.129 4.460 4.320 0.018 0.000 0.194 531 K C 0.389 176.949 176.600 -0.068 0.000 1.052 531 K CA 0.225 56.467 56.287 -0.075 0.000 1.004 531 K CB -0.107 32.350 32.500 -0.071 0.000 0.873 531 K HN 0.398 nan 8.250 nan 0.000 0.523 532 N N 0.402 119.054 118.700 -0.079 0.000 2.926 532 N HA -0.118 4.632 4.740 0.018 0.000 0.249 532 N C 0.398 175.872 175.510 -0.060 0.000 1.100 532 N CA 0.602 53.610 53.050 -0.070 0.000 0.777 532 N CB -1.485 36.966 38.487 -0.059 0.000 1.112 532 N HN -0.055 nan 8.380 nan 0.000 0.552 533 V N -0.409 119.471 119.914 -0.057 0.000 3.590 533 V HA 0.079 4.209 4.120 0.018 0.000 0.265 533 V C 0.977 177.052 176.094 -0.032 0.000 1.239 533 V CA 0.592 62.868 62.300 -0.040 0.000 1.117 533 V CB 0.860 32.663 31.823 -0.035 0.000 0.818 533 V HN 0.119 nan 8.190 nan 0.000 0.451 534 V N 2.797 122.687 119.914 -0.040 0.000 2.385 534 V HA 0.305 4.436 4.120 0.018 0.000 0.269 534 V C -1.907 174.141 176.094 -0.077 0.000 1.043 534 V CA -1.614 60.675 62.300 -0.018 0.000 0.906 534 V CB 0.727 32.547 31.823 -0.005 0.000 0.995 534 V HN 0.337 nan 8.190 nan 0.000 0.467 535 P HA 0.080 nan 4.420 nan 0.000 0.270 535 P C -0.236 176.797 177.300 -0.445 0.000 1.227 535 P CA -0.534 62.339 63.100 -0.379 0.000 0.788 535 P CB 0.440 31.726 31.700 -0.690 0.000 0.926 536 L N 2.412 123.368 121.223 -0.444 0.000 2.382 536 L HA 0.093 4.444 4.340 0.018 0.000 0.259 536 L C -0.655 176.024 176.870 -0.318 0.000 1.291 536 L CA 0.376 55.045 54.840 -0.285 0.000 1.176 536 L CB -1.709 40.237 42.059 -0.188 0.000 1.373 536 L HN 0.235 nan 8.230 nan 0.000 0.426 537 Y N 1.385 121.665 120.300 -0.034 0.000 2.804 537 Y HA 0.170 4.731 4.550 0.018 0.000 0.330 537 Y C 1.510 177.378 175.900 -0.052 0.000 1.092 537 Y CA -0.962 57.113 58.100 -0.042 0.000 1.315 537 Y CB -0.012 38.421 38.460 -0.046 0.000 1.188 537 Y HN 0.503 nan 8.280 nan 0.000 0.512 538 D N 0.955 121.403 120.400 0.080 0.000 2.154 538 D HA -0.264 4.387 4.640 0.018 0.000 0.190 538 D C 2.136 178.438 176.300 0.003 0.000 1.003 538 D CA 1.664 55.681 54.000 0.028 0.000 0.849 538 D CB 0.135 40.945 40.800 0.016 0.000 0.942 538 D HN 0.473 nan 8.370 nan 0.000 0.446 539 L N 1.030 122.248 121.223 -0.008 0.000 2.012 539 L HA -0.155 4.196 4.340 0.018 0.000 0.210 539 L C 2.258 179.039 176.870 -0.147 0.000 1.073 539 L CA 1.416 56.215 54.840 -0.069 0.000 0.748 539 L CB -0.907 41.107 42.059 -0.075 0.000 0.891 539 L HN 0.048 nan 8.230 nan 0.000 0.431 540 L N -1.452 119.686 121.223 -0.142 0.000 2.201 540 L HA -0.122 4.229 4.340 0.018 0.000 0.212 540 L C 2.076 178.851 176.870 -0.159 0.000 1.105 540 L CA 1.449 56.136 54.840 -0.256 0.000 0.775 540 L CB -0.550 41.420 42.059 -0.148 0.000 0.913 540 L HN 0.252 nan 8.230 nan 0.000 0.440 541 L N -0.399 120.801 121.223 -0.039 0.000 2.044 541 L HA -0.099 4.251 4.340 0.018 0.000 0.205 541 L C 2.497 179.379 176.870 0.020 0.000 1.075 541 L CA 1.569 56.418 54.840 0.014 0.000 0.747 541 L CB -0.937 41.135 42.059 0.021 0.000 0.903 541 L HN 0.341 nan 8.230 nan 0.000 0.435 542 E N -0.985 119.207 120.200 -0.013 0.000 2.070 542 E HA -0.268 4.092 4.350 0.018 0.000 0.197 542 E C 2.142 178.759 176.600 0.028 0.000 1.004 542 E CA 1.398 57.802 56.400 0.008 0.000 0.805 542 E CB -0.232 29.459 29.700 -0.016 0.000 0.744 542 E HN 0.330 nan 8.360 nan 0.000 0.451 543 M N 0.501 120.041 119.600 -0.100 0.000 2.082 543 M HA -0.165 4.325 4.480 0.018 0.000 0.258 543 M C 2.567 179.129 176.300 0.436 0.000 1.069 543 M CA 1.171 56.402 55.300 -0.116 0.000 1.102 543 M CB -1.186 30.710 32.600 -1.172 0.000 1.336 543 M HN 0.176 nan 8.290 nan 0.000 0.404 544 L N 0.860 122.286 121.223 0.339 0.000 2.083 544 L HA -0.170 4.181 4.340 0.018 0.000 0.209 544 L C 1.929 179.043 176.870 0.407 0.000 1.083 544 L CA 2.109 57.243 54.840 0.490 0.000 0.752 544 L CB -1.000 41.259 42.059 0.333 0.000 0.899 544 L HN 0.211 nan 8.230 nan 0.000 0.433 545 D N -0.275 120.289 120.400 0.272 0.000 2.219 545 D HA -0.101 4.550 4.640 0.018 0.000 0.205 545 D C 2.078 178.498 176.300 0.201 0.000 0.970 545 D CA 1.082 55.211 54.000 0.215 0.000 0.851 545 D CB 0.059 40.941 40.800 0.137 0.000 0.943 545 D HN 0.484 nan 8.370 nan 0.000 0.488 546 A N -0.662 122.287 122.820 0.216 0.000 2.178 546 A HA -0.140 4.190 4.320 0.018 0.000 0.218 546 A C 1.367 178.937 177.584 -0.024 0.000 1.157 546 A CA 0.861 52.957 52.037 0.098 0.000 0.689 546 A CB -0.603 18.448 19.000 0.087 0.000 0.787 546 A HN 0.406 nan 8.150 nan 0.000 0.465 547 H N -2.215 116.946 119.070 0.151 0.000 2.505 547 H HA 0.270 4.836 4.556 0.017 0.000 0.289 547 H C 1.310 176.675 175.328 0.062 0.000 1.052 547 H CA 0.241 56.348 56.048 0.100 0.000 1.156 547 H CB 0.584 30.403 29.762 0.094 0.000 1.507 547 H HN 0.365 nan 8.280 nan 0.000 0.548 548 R N -0.509 120.076 120.500 0.140 0.000 2.573 548 R HA 0.165 4.516 4.340 0.018 0.000 0.224 548 R C -0.163 176.178 176.300 0.069 0.000 0.904 548 R CA 0.103 56.256 56.100 0.088 0.000 0.995 548 R CB 0.543 30.912 30.300 0.114 0.000 1.430 548 R HN -0.029 nan 8.270 nan 0.000 0.631 549 L N 0.000 121.268 121.223 0.074 0.000 2.949 549 L HA 0.000 4.351 4.340 0.018 0.000 0.249 549 L CA 0.000 54.876 54.840 0.061 0.000 0.813 549 L CB 0.000 42.098 42.059 0.064 0.000 0.961 549 L HN 0.000 nan 8.230 nan 0.000 0.502