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 2jf9_1_A DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTXXXX XXXXXEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSM 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 0.000 174.626 174.600 0.044 0.000 1.055 305 S CA 0.000 58.218 58.200 0.029 0.000 1.107 305 S CB 0.000 63.241 63.200 0.068 0.000 0.593 306 L N 5.398 126.639 121.223 0.031 0.000 2.021 306 L HA -0.024 4.316 4.340 0.000 0.000 0.215 306 L C 3.004 179.889 176.870 0.026 0.000 1.074 306 L CA 3.502 58.355 54.840 0.022 0.000 0.760 306 L CB -1.901 40.167 42.059 0.015 0.000 0.889 306 L HN 1.225 nan 8.230 nan 0.000 0.433 307 A N -0.897 121.949 122.820 0.044 0.000 1.917 307 A HA -0.223 4.097 4.320 0.000 0.000 0.219 307 A C 2.194 179.784 177.584 0.009 0.000 1.182 307 A CA 2.341 54.392 52.037 0.024 0.000 0.633 307 A CB -0.716 18.304 19.000 0.033 0.000 0.819 307 A HN 0.664 nan 8.150 nan 0.000 0.448 308 L N 0.321 121.563 121.223 0.033 0.000 2.478 308 L HA -0.047 4.293 4.340 0.000 0.000 0.223 308 L C 2.414 179.288 176.870 0.008 0.000 1.140 308 L CA 1.026 55.876 54.840 0.017 0.000 0.842 308 L CB -0.153 41.931 42.059 0.042 0.000 0.953 308 L HN 0.591 nan 8.230 nan 0.000 0.452 309 S N -0.958 114.747 115.700 0.008 0.000 2.548 309 S HA 0.153 4.623 4.470 0.000 0.000 0.215 309 S C 0.744 175.337 174.600 -0.011 0.000 0.976 309 S CA -0.376 57.824 58.200 0.000 0.000 0.908 309 S CB -0.231 62.971 63.200 0.004 0.000 0.781 309 S HN 0.197 nan 8.310 nan 0.000 0.519 310 L N 3.634 124.848 121.223 -0.015 0.000 2.410 310 L HA 0.251 4.591 4.340 0.000 0.000 0.273 310 L C 1.157 178.002 176.870 -0.042 0.000 1.152 310 L CA -0.458 54.366 54.840 -0.026 0.000 0.855 310 L CB 0.555 42.599 42.059 -0.026 0.000 1.129 310 L HN 0.309 nan 8.230 nan 0.000 0.463 311 T N -0.168 114.354 114.554 -0.054 0.000 2.766 311 T HA 0.236 4.586 4.350 0.000 0.000 0.295 311 T C 1.246 175.875 174.700 -0.119 0.000 1.024 311 T CA -0.151 61.895 62.100 -0.090 0.000 1.018 311 T CB 1.222 70.033 68.868 -0.095 0.000 1.002 311 T HN 0.647 nan 8.240 nan 0.000 0.532 312 A N 0.740 123.434 122.820 -0.210 0.000 1.902 312 A HA -0.077 4.243 4.320 0.000 0.000 0.217 312 A C 2.062 179.547 177.584 -0.166 0.000 1.181 312 A CA 1.663 53.560 52.037 -0.233 0.000 0.623 312 A CB -1.036 17.692 19.000 -0.454 0.000 0.818 312 A HN 0.895 nan 8.150 nan 0.000 0.443 313 D N -0.446 119.839 120.400 -0.191 0.000 2.144 313 D HA -0.145 4.495 4.640 0.000 0.000 0.199 313 D C 2.174 178.459 176.300 -0.025 0.000 0.984 313 D CA 1.423 55.393 54.000 -0.049 0.000 0.834 313 D CB -0.380 40.411 40.800 -0.015 0.000 0.955 313 D HN 0.633 nan 8.370 nan 0.000 0.465 314 Q N -0.492 119.284 119.800 -0.041 0.000 2.119 314 Q HA -0.114 4.226 4.340 0.000 0.000 0.201 314 Q C 2.081 178.068 176.000 -0.021 0.000 0.972 314 Q CA 0.908 56.697 55.803 -0.024 0.000 0.847 314 Q CB -0.093 28.629 28.738 -0.026 0.000 0.903 314 Q HN 0.172 nan 8.270 nan 0.000 0.433 315 M N 0.206 119.787 119.600 -0.033 0.000 2.080 315 M HA -0.155 4.325 4.480 0.000 0.000 0.260 315 M C 1.924 178.214 176.300 -0.016 0.000 1.068 315 M CA 1.519 56.801 55.300 -0.028 0.000 1.109 315 M CB -0.349 32.228 32.600 -0.037 0.000 1.342 315 M HN 0.006 nan 8.290 nan 0.000 0.405 316 V N -0.289 119.621 119.914 -0.006 0.000 2.287 316 V HA -0.296 3.824 4.120 0.000 0.000 0.248 316 V C 2.361 178.463 176.094 0.014 0.000 1.053 316 V CA 2.192 64.497 62.300 0.009 0.000 1.027 316 V CB -1.223 30.619 31.823 0.031 0.000 0.646 316 V HN 0.576 nan 8.190 nan 0.000 0.447 317 S N 0.176 115.885 115.700 0.015 0.000 2.359 317 S HA -0.207 4.263 4.470 0.000 0.000 0.224 317 S C 2.215 176.827 174.600 0.020 0.000 1.035 317 S CA 1.525 59.738 58.200 0.020 0.000 1.018 317 S CB -0.578 62.632 63.200 0.017 0.000 0.876 317 S HN 0.669 nan 8.310 nan 0.000 0.448 318 A N 1.339 124.164 122.820 0.008 0.000 1.902 318 A HA -0.001 4.320 4.320 0.000 0.000 0.217 318 A C 2.139 179.727 177.584 0.007 0.000 1.181 318 A CA 1.155 53.194 52.037 0.002 0.000 0.623 318 A CB -0.709 18.283 19.000 -0.013 0.000 0.818 318 A HN 0.450 nan 8.150 nan 0.000 0.443 319 L N -0.752 120.475 121.223 0.007 0.000 2.056 319 L HA -0.145 4.195 4.340 0.000 0.000 0.207 319 L C 2.574 179.487 176.870 0.071 0.000 1.078 319 L CA 0.892 55.748 54.840 0.028 0.000 0.749 319 L CB -0.526 41.535 42.059 0.005 0.000 0.901 319 L HN 0.371 nan 8.230 nan 0.000 0.433 320 L N -0.362 120.893 121.223 0.053 0.000 2.017 320 L HA -0.234 4.106 4.340 0.000 0.000 0.208 320 L C 2.164 179.085 176.870 0.085 0.000 1.073 320 L CA 1.182 56.064 54.840 0.070 0.000 0.745 320 L CB -0.618 41.475 42.059 0.057 0.000 0.894 320 L HN 0.278 nan 8.230 nan 0.000 0.432 321 D N 0.193 120.634 120.400 0.068 0.000 2.218 321 D HA -0.129 4.511 4.640 0.000 0.000 0.204 321 D C 2.083 178.438 176.300 0.091 0.000 0.976 321 D CA 1.260 55.302 54.000 0.069 0.000 0.853 321 D CB -0.009 40.819 40.800 0.047 0.000 0.939 321 D HN 0.307 nan 8.370 nan 0.000 0.481 322 A N 0.642 123.528 122.820 0.111 0.000 2.168 322 A HA -0.076 4.244 4.320 0.000 0.000 0.215 322 A C 1.025 178.802 177.584 0.322 0.000 1.152 322 A CA 0.313 52.447 52.037 0.162 0.000 0.716 322 A CB -0.077 18.968 19.000 0.075 0.000 0.794 322 A HN -0.039 nan 8.150 nan 0.000 0.465 323 E N 1.442 121.794 120.200 0.254 0.000 2.452 323 E HA 0.114 4.464 4.350 0.000 0.000 0.261 323 E C -2.096 174.601 176.600 0.162 0.000 0.987 323 E CA -1.167 55.358 56.400 0.208 0.000 0.926 323 E CB 0.289 30.073 29.700 0.140 0.000 0.934 323 E HN 0.374 nan 8.360 nan 0.000 0.452 324 P HA 0.227 nan 4.420 nan 0.000 0.274 324 P C -2.406 174.907 177.300 0.022 0.000 1.246 324 P CA -1.183 61.964 63.100 0.079 0.000 0.795 324 P CB -0.384 31.341 31.700 0.042 0.000 1.006 325 P HA 0.165 nan 4.420 nan 0.000 0.272 325 P C -0.019 177.251 177.300 -0.050 0.000 1.223 325 P CA 0.009 63.073 63.100 -0.061 0.000 0.784 325 P CB 0.369 31.975 31.700 -0.157 0.000 0.923 326 I N 2.789 123.358 120.570 -0.002 0.000 2.452 326 I HA 0.129 4.299 4.170 0.000 0.000 0.287 326 I C 0.884 177.008 176.117 0.011 0.000 1.079 326 I CA -0.145 61.150 61.300 -0.008 0.000 1.387 326 I CB -0.389 37.604 38.000 -0.012 0.000 1.404 326 I HN 0.223 nan 8.210 nan 0.000 0.522 327 L N 6.928 128.146 121.223 -0.008 0.000 2.357 327 L HA 0.342 4.682 4.340 0.000 0.000 0.273 327 L C -0.413 176.478 176.870 0.035 0.000 1.080 327 L CA -0.672 54.202 54.840 0.058 0.000 0.803 327 L CB 0.791 42.885 42.059 0.059 0.000 1.174 327 L HN 0.352 nan 8.230 nan 0.000 0.443 328 Y N 0.450 120.766 120.300 0.027 0.000 2.403 328 Y HA 0.285 4.835 4.550 0.000 0.000 0.323 328 Y C 0.650 176.592 175.900 0.070 0.000 1.226 328 Y CA -0.011 58.114 58.100 0.043 0.000 1.235 328 Y CB 1.933 40.404 38.460 0.018 0.000 1.248 328 Y HN 0.492 nan 8.280 nan 0.000 0.489 329 S N 0.675 116.516 115.700 0.236 0.000 2.651 329 S HA 0.586 5.056 4.470 0.000 0.000 0.291 329 S C -1.133 173.576 174.600 0.181 0.000 1.141 329 S CA -0.616 57.724 58.200 0.234 0.000 1.027 329 S CB 0.727 64.119 63.200 0.321 0.000 1.043 329 S HN 0.597 nan 8.310 nan 0.000 0.530 330 E N 1.368 121.669 120.200 0.169 0.000 2.222 330 E HA 0.640 4.990 4.350 0.000 0.000 0.267 330 E C -1.468 175.231 176.600 0.164 0.000 0.884 330 E CA -0.468 55.961 56.400 0.048 0.000 0.764 330 E CB 1.591 31.314 29.700 0.039 0.000 1.169 330 E HN 0.597 nan 8.360 nan 0.000 0.413 331 Y N -1.238 119.087 120.300 0.041 0.000 2.702 331 Y HA 0.409 4.959 4.550 0.000 0.000 0.336 331 Y C -1.264 174.627 175.900 -0.015 0.000 1.203 331 Y CA -1.531 56.581 58.100 0.018 0.000 1.072 331 Y CB 0.739 39.220 38.460 0.034 0.000 1.327 331 Y HN 0.262 nan 8.280 nan 0.000 0.456 332 D N 3.589 124.083 120.400 0.156 0.000 2.338 332 D HA 0.231 4.871 4.640 0.000 0.000 0.255 332 D C -1.746 174.633 176.300 0.131 0.000 1.237 332 D CA -2.009 52.029 54.000 0.064 0.000 0.883 332 D CB 1.377 42.197 40.800 0.033 0.000 1.087 332 D HN 0.493 nan 8.370 nan 0.000 0.485 333 P HA 0.012 nan 4.420 nan 0.000 0.255 333 P C 0.749 178.061 177.300 0.019 0.000 1.248 333 P CA 0.357 63.525 63.100 0.114 0.000 0.807 333 P CB 0.108 31.824 31.700 0.027 0.000 1.150 334 T N -3.887 110.663 114.554 -0.008 0.000 3.069 334 T HA 0.182 4.533 4.350 0.000 0.000 0.252 334 T C 0.750 175.425 174.700 -0.043 0.000 1.053 334 T CA -0.342 61.744 62.100 -0.023 0.000 0.964 334 T CB 0.083 68.941 68.868 -0.018 0.000 1.005 334 T HN -0.017 nan 8.240 nan 0.000 0.532 335 R N 2.325 122.786 120.500 -0.066 0.000 2.437 335 R HA 0.502 4.842 4.340 0.000 0.000 0.310 335 R C -2.705 173.486 176.300 -0.181 0.000 0.955 335 R CA -2.029 54.019 56.100 -0.088 0.000 0.851 335 R CB 1.236 31.501 30.300 -0.059 0.000 1.161 335 R HN 0.140 nan 8.270 nan 0.000 0.446 336 P HA 0.103 nan 4.420 nan 0.000 0.274 336 P C -0.729 176.466 177.300 -0.176 0.000 1.231 336 P CA -0.181 62.816 63.100 -0.172 0.000 0.790 336 P CB 0.430 32.094 31.700 -0.059 0.000 0.951 337 F N 0.782 120.700 119.950 -0.054 0.000 2.563 337 F HA 0.143 4.670 4.527 0.000 0.000 0.363 337 F C 1.699 177.467 175.800 -0.054 0.000 1.123 337 F CA 0.668 58.624 58.000 -0.073 0.000 1.307 337 F CB 0.138 39.078 39.000 -0.099 0.000 1.115 337 F HN 0.313 nan 8.300 nan 0.000 0.592 338 S N 1.067 116.871 115.700 0.172 0.000 2.759 338 S HA 0.364 4.834 4.470 0.000 0.000 0.310 338 S C 0.897 175.523 174.600 0.044 0.000 1.123 338 S CA -0.588 57.658 58.200 0.078 0.000 0.959 338 S CB 1.533 64.760 63.200 0.045 0.000 1.172 338 S HN 0.701 nan 8.310 nan 0.000 0.539 339 E N 0.592 120.795 120.200 0.005 0.000 2.051 339 E HA -0.135 4.215 4.350 0.000 0.000 0.192 339 E C 2.061 178.652 176.600 -0.016 0.000 0.991 339 E CA 1.429 57.815 56.400 -0.024 0.000 0.799 339 E CB -0.651 29.036 29.700 -0.021 0.000 0.748 339 E HN 0.757 nan 8.360 nan 0.000 0.449 340 A N 0.709 123.531 122.820 0.003 0.000 1.902 340 A HA -0.205 4.115 4.320 0.000 0.000 0.217 340 A C 2.391 179.987 177.584 0.019 0.000 1.181 340 A CA 2.212 54.254 52.037 0.009 0.000 0.623 340 A CB -0.884 18.124 19.000 0.013 0.000 0.818 340 A HN 0.465 nan 8.150 nan 0.000 0.443 341 S N -0.876 114.850 115.700 0.044 0.000 2.387 341 S HA -0.143 4.327 4.470 0.000 0.000 0.226 341 S C 2.124 176.773 174.600 0.080 0.000 1.026 341 S CA 1.543 59.790 58.200 0.079 0.000 0.972 341 S CB -0.503 62.764 63.200 0.112 0.000 0.814 341 S HN 0.533 nan 8.310 nan 0.000 0.477 342 M N 0.046 119.663 119.600 0.028 0.000 2.099 342 M HA 0.028 4.508 4.480 0.000 0.000 0.262 342 M C 2.290 178.488 176.300 -0.169 0.000 1.067 342 M CA 1.785 56.977 55.300 -0.179 0.000 1.124 342 M CB -0.229 32.143 32.600 -0.380 0.000 1.353 342 M HN 0.417 nan 8.290 nan 0.000 0.410 343 M N 0.468 120.004 119.600 -0.108 0.000 2.159 343 M HA -0.042 4.438 4.480 0.000 0.000 0.263 343 M C 1.949 178.226 176.300 -0.037 0.000 1.063 343 M CA 1.985 57.242 55.300 -0.072 0.000 1.110 343 M CB -1.231 31.354 32.600 -0.025 0.000 1.374 343 M HN 0.383 nan 8.290 nan 0.000 0.411 344 G N -0.470 108.321 108.800 -0.014 0.000 2.418 344 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 344 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 344 G C 1.446 176.352 174.900 0.010 0.000 1.158 344 G CA 0.909 46.014 45.100 0.010 0.000 0.771 344 G HN 0.441 nan 8.290 nan 0.000 0.545 345 L N 0.369 121.590 121.223 -0.002 0.000 2.017 345 L HA 0.120 4.460 4.340 0.000 0.000 0.208 345 L C 2.822 179.665 176.870 -0.046 0.000 1.073 345 L CA 1.258 56.100 54.840 0.003 0.000 0.745 345 L CB -0.397 41.659 42.059 -0.005 0.000 0.894 345 L HN 0.191 nan 8.230 nan 0.000 0.432 346 L N -1.901 119.245 121.223 -0.129 0.000 2.093 346 L HA -0.173 4.167 4.340 0.000 0.000 0.208 346 L C 2.300 179.161 176.870 -0.013 0.000 1.085 346 L CA 1.373 56.124 54.840 -0.148 0.000 0.755 346 L CB -1.017 40.889 42.059 -0.254 0.000 0.904 346 L HN 0.237 nan 8.230 nan 0.000 0.435 347 T N -0.504 114.052 114.554 0.003 0.000 2.708 347 T HA -0.177 4.173 4.350 0.000 0.000 0.266 347 T C 1.756 176.480 174.700 0.039 0.000 1.037 347 T CA 1.621 63.743 62.100 0.037 0.000 1.146 347 T CB -0.275 68.612 68.868 0.031 0.000 0.865 347 T HN 0.231 nan 8.240 nan 0.000 0.435 348 N N 0.991 119.712 118.700 0.036 0.000 2.043 348 N HA -0.078 4.662 4.740 0.000 0.000 0.193 348 N C 1.735 177.282 175.510 0.063 0.000 1.037 348 N CA 0.998 54.076 53.050 0.047 0.000 0.851 348 N CB -0.651 37.870 38.487 0.058 0.000 1.027 348 N HN 0.201 nan 8.380 nan 0.000 0.422 349 L N 0.686 121.952 121.223 0.072 0.000 1.989 349 L HA -0.067 4.273 4.340 0.000 0.000 0.211 349 L C 2.135 179.070 176.870 0.107 0.000 1.071 349 L CA 2.181 57.080 54.840 0.098 0.000 0.749 349 L CB -1.167 40.955 42.059 0.106 0.000 0.890 349 L HN 0.219 nan 8.230 nan 0.000 0.431 350 A N -0.944 121.943 122.820 0.111 0.000 1.908 350 A HA -0.244 4.076 4.320 0.000 0.000 0.218 350 A C 1.999 179.625 177.584 0.070 0.000 1.181 350 A CA 2.002 54.118 52.037 0.133 0.000 0.627 350 A CB -0.884 18.228 19.000 0.187 0.000 0.818 350 A HN 0.559 nan 8.150 nan 0.000 0.445 351 D N -0.612 119.806 120.400 0.031 0.000 2.117 351 D HA -0.106 4.535 4.640 0.000 0.000 0.197 351 D C 2.237 178.535 176.300 -0.003 0.000 0.987 351 D CA 1.075 55.061 54.000 -0.024 0.000 0.829 351 D CB -0.323 40.463 40.800 -0.023 0.000 0.961 351 D HN 0.458 nan 8.370 nan 0.000 0.460 352 R N 0.637 121.166 120.500 0.049 0.000 2.066 352 R HA -0.063 4.277 4.340 0.000 0.000 0.232 352 R C 2.211 178.602 176.300 0.153 0.000 1.131 352 R CA 0.935 57.090 56.100 0.091 0.000 0.955 352 R CB -0.187 30.193 30.300 0.134 0.000 0.851 352 R HN 0.322 nan 8.270 nan 0.000 0.432 353 E N 0.827 121.118 120.200 0.151 0.000 2.118 353 E HA -0.195 4.155 4.350 0.000 0.000 0.195 353 E C 2.084 178.754 176.600 0.116 0.000 0.992 353 E CA 0.938 57.436 56.400 0.163 0.000 0.804 353 E CB -0.148 29.628 29.700 0.126 0.000 0.741 353 E HN 0.282 nan 8.360 nan 0.000 0.458 354 L N 0.481 121.733 121.223 0.048 0.000 2.042 354 L HA -0.226 4.114 4.340 0.000 0.000 0.210 354 L C 2.449 179.302 176.870 -0.028 0.000 1.076 354 L CA 0.857 55.688 54.840 -0.015 0.000 0.749 354 L CB -0.373 41.596 42.059 -0.151 0.000 0.893 354 L HN 0.064 nan 8.230 nan 0.000 0.432 355 V N -0.923 118.946 119.914 -0.074 0.000 2.287 355 V HA -0.326 3.795 4.120 0.000 0.000 0.248 355 V C 2.438 178.418 176.094 -0.189 0.000 1.053 355 V CA 1.779 63.977 62.300 -0.169 0.000 1.027 355 V CB -0.804 30.851 31.823 -0.280 0.000 0.646 355 V HN 0.484 nan 8.190 nan 0.000 0.447 356 H N -1.222 117.880 119.070 0.053 0.000 2.462 356 H HA -0.019 4.537 4.556 0.000 0.000 0.292 356 H C 2.181 177.579 175.328 0.116 0.000 1.049 356 H CA 1.584 57.678 56.048 0.076 0.000 1.334 356 H CB -0.148 29.653 29.762 0.066 0.000 1.404 356 H HN 0.384 nan 8.280 nan 0.000 0.544 357 M N 0.582 120.295 119.600 0.189 0.000 2.159 357 M HA -0.141 4.339 4.480 0.000 0.000 0.263 357 M C 1.967 178.434 176.300 0.278 0.000 1.063 357 M CA 1.335 56.773 55.300 0.229 0.000 1.110 357 M CB -0.087 32.610 32.600 0.161 0.000 1.374 357 M HN 0.116 nan 8.290 nan 0.000 0.411 358 I N 0.548 121.205 120.570 0.145 0.000 2.163 358 I HA -0.370 3.800 4.170 0.000 0.000 0.243 358 I C 1.666 177.840 176.117 0.095 0.000 1.085 358 I CA 1.871 63.230 61.300 0.097 0.000 1.347 358 I CB -0.695 37.337 38.000 0.052 0.000 1.044 358 I HN 0.459 nan 8.210 nan 0.000 0.408 359 N N -0.303 118.470 118.700 0.123 0.000 2.188 359 N HA -0.239 4.501 4.740 0.000 0.000 0.184 359 N C 1.670 177.261 175.510 0.136 0.000 1.018 359 N CA 1.181 54.303 53.050 0.119 0.000 0.858 359 N CB -0.262 38.310 38.487 0.142 0.000 0.989 359 N HN 0.440 nan 8.380 nan 0.000 0.426 360 W N 2.281 123.581 121.300 -0.000 0.000 2.355 360 W HA -0.063 4.597 4.660 0.000 0.000 0.309 360 W C 2.372 178.826 176.519 -0.108 0.000 1.206 360 W CA 1.589 58.914 57.345 -0.032 0.000 1.284 360 W CB -0.464 28.982 29.460 -0.023 0.000 1.145 360 W HN -0.007 nan 8.180 nan 0.000 0.502 361 A N 0.946 123.530 122.820 -0.393 0.000 1.908 361 A HA -0.251 4.069 4.320 0.000 0.000 0.218 361 A C 1.946 179.090 177.584 -0.733 0.000 1.181 361 A CA 2.186 53.595 52.037 -1.046 0.000 0.627 361 A CB -0.840 17.612 19.000 -0.914 0.000 0.818 361 A HN 0.438 nan 8.150 nan 0.000 0.445 362 K N -0.756 119.497 120.400 -0.245 0.000 2.280 362 K HA -0.077 4.243 4.320 0.000 0.000 0.202 362 K C 1.789 178.352 176.600 -0.061 0.000 1.047 362 K CA 1.158 57.447 56.287 0.003 0.000 0.942 362 K CB -0.100 32.432 32.500 0.053 0.000 0.739 362 K HN 0.426 nan 8.250 nan 0.000 0.457 363 R N 0.433 120.825 120.500 -0.179 0.000 2.317 363 R HA 0.102 4.443 4.340 0.000 0.000 0.208 363 R C -0.036 176.124 176.300 -0.234 0.000 0.914 363 R CA -0.085 55.925 56.100 -0.150 0.000 1.060 363 R CB 0.469 30.713 30.300 -0.094 0.000 1.015 363 R HN -0.096 nan 8.270 nan 0.000 0.498 364 V N 4.050 123.719 119.914 -0.409 0.000 2.479 364 V HA 0.091 4.211 4.120 0.000 0.000 0.281 364 V C -2.060 173.946 176.094 -0.148 0.000 1.031 364 V CA -1.613 60.455 62.300 -0.386 0.000 1.038 364 V CB 0.861 32.294 31.823 -0.649 0.000 0.981 364 V HN -0.015 nan 8.190 nan 0.000 0.478 365 P HA 0.162 nan 4.420 nan 0.000 0.260 365 P C 0.985 178.283 177.300 -0.003 0.000 1.185 365 P CA 1.574 64.653 63.100 -0.035 0.000 0.763 365 P CB 0.382 32.059 31.700 -0.039 0.000 0.776 366 G N 2.807 111.638 108.800 0.052 0.000 2.308 366 G HA2 -0.367 3.593 3.960 0.000 0.000 0.221 366 G HA3 -0.367 3.593 3.960 0.000 0.000 0.221 366 G C 0.914 175.891 174.900 0.128 0.000 1.032 366 G CA 0.115 45.282 45.100 0.112 0.000 0.623 366 G HN 0.468 nan 8.290 nan 0.000 0.506 367 F N 1.528 121.446 119.950 -0.053 0.000 2.095 367 F HA 0.118 4.645 4.527 0.000 0.000 0.298 367 F C 2.584 178.367 175.800 -0.027 0.000 1.104 367 F CA 2.565 60.528 58.000 -0.062 0.000 1.232 367 F CB -0.280 38.633 39.000 -0.145 0.000 0.987 367 F HN 0.179 nan 8.300 nan 0.000 0.475 368 V N -0.002 119.947 119.914 0.059 0.000 2.970 368 V HA -0.174 3.946 4.120 0.000 0.000 0.260 368 V C 1.510 177.567 176.094 -0.061 0.000 1.100 368 V CA 1.867 64.160 62.300 -0.012 0.000 1.122 368 V CB -0.614 31.236 31.823 0.045 0.000 0.721 368 V HN 0.263 nan 8.190 nan 0.000 0.483 369 D N 0.094 120.469 120.400 -0.041 0.000 2.219 369 D HA 0.011 4.651 4.640 0.000 0.000 0.205 369 D C 0.972 177.206 176.300 -0.110 0.000 0.970 369 D CA 0.544 54.502 54.000 -0.069 0.000 0.851 369 D CB -0.071 40.698 40.800 -0.051 0.000 0.943 369 D HN 0.383 nan 8.370 nan 0.000 0.488 370 L N 1.068 122.205 121.223 -0.143 0.000 2.464 370 L HA 0.111 4.451 4.340 0.000 0.000 0.264 370 L C 1.310 178.087 176.870 -0.154 0.000 1.199 370 L CA -0.450 54.293 54.840 -0.163 0.000 0.818 370 L CB 0.314 42.212 42.059 -0.267 0.000 1.102 370 L HN -0.026 nan 8.230 nan 0.000 0.473 371 T N -1.244 113.249 114.554 -0.102 0.000 2.802 371 T HA 0.075 4.425 4.350 0.000 0.000 0.305 371 T C 0.982 175.646 174.700 -0.060 0.000 1.053 371 T CA -0.656 61.407 62.100 -0.062 0.000 1.058 371 T CB 0.858 69.711 68.868 -0.025 0.000 0.988 371 T HN 0.491 nan 8.240 nan 0.000 0.539 372 L N 0.857 122.066 121.223 -0.023 0.000 1.990 372 L HA -0.170 4.170 4.340 0.000 0.000 0.213 372 L C 2.583 179.472 176.870 0.031 0.000 1.072 372 L CA 2.228 57.064 54.840 -0.006 0.000 0.755 372 L CB -1.392 40.677 42.059 0.016 0.000 0.889 372 L HN 0.980 nan 8.230 nan 0.000 0.432 373 H N -0.449 118.606 119.070 -0.026 0.000 2.319 373 H HA -0.194 4.362 4.556 0.000 0.000 0.297 373 H C 1.689 177.026 175.328 0.014 0.000 1.097 373 H CA 2.272 58.319 56.048 -0.002 0.000 1.285 373 H CB -0.072 29.682 29.762 -0.015 0.000 1.368 373 H HN 0.453 nan 8.280 nan 0.000 0.495 374 D N 0.373 120.877 120.400 0.173 0.000 2.149 374 D HA -0.103 4.537 4.640 0.000 0.000 0.201 374 D C 2.495 178.802 176.300 0.012 0.000 0.972 374 D CA 0.686 54.753 54.000 0.111 0.000 0.835 374 D CB -0.242 40.572 40.800 0.025 0.000 0.966 374 D HN 0.551 nan 8.370 nan 0.000 0.476 375 Q N 0.314 120.032 119.800 -0.137 0.000 2.020 375 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 375 Q C 2.413 178.496 176.000 0.139 0.000 0.982 375 Q CA 1.001 56.680 55.803 -0.207 0.000 0.838 375 Q CB -0.090 28.459 28.738 -0.315 0.000 0.899 375 Q HN 0.134 nan 8.270 nan 0.000 0.423 376 V N 0.394 120.351 119.914 0.071 0.000 2.287 376 V HA -0.319 3.801 4.120 0.000 0.000 0.248 376 V C 2.174 178.316 176.094 0.080 0.000 1.053 376 V CA 2.414 64.754 62.300 0.067 0.000 1.027 376 V CB -0.741 31.075 31.823 -0.011 0.000 0.646 376 V HN 0.456 nan 8.190 nan 0.000 0.447 377 H N -0.157 118.886 119.070 -0.045 0.000 2.319 377 H HA -0.138 4.419 4.556 0.000 0.000 0.299 377 H C 2.061 177.431 175.328 0.071 0.000 1.092 377 H CA 2.073 58.109 56.048 -0.020 0.000 1.302 377 H CB -0.212 29.521 29.762 -0.047 0.000 1.373 377 H HN 0.328 nan 8.280 nan 0.000 0.497 378 L N -0.370 120.929 121.223 0.126 0.000 2.056 378 L HA -0.155 4.186 4.340 0.000 0.000 0.207 378 L C 2.595 179.546 176.870 0.133 0.000 1.078 378 L CA 1.035 55.951 54.840 0.126 0.000 0.749 378 L CB -0.398 41.835 42.059 0.290 0.000 0.901 378 L HN 0.323 nan 8.230 nan 0.000 0.433 379 L N -0.290 121.064 121.223 0.219 0.000 2.056 379 L HA -0.209 4.132 4.340 0.000 0.000 0.207 379 L C 2.667 179.686 176.870 0.249 0.000 1.078 379 L CA 1.093 56.067 54.840 0.224 0.000 0.749 379 L CB -0.357 41.840 42.059 0.230 0.000 0.901 379 L HN 0.275 nan 8.230 nan 0.000 0.433 380 E N -0.438 119.864 120.200 0.170 0.000 2.118 380 E HA -0.269 4.081 4.350 0.000 0.000 0.195 380 E C 2.196 178.914 176.600 0.196 0.000 0.992 380 E CA 1.856 58.386 56.400 0.217 0.000 0.804 380 E CB -0.597 29.152 29.700 0.081 0.000 0.741 380 E HN 0.441 nan 8.360 nan 0.000 0.458 381 C N -0.622 118.670 119.300 -0.013 0.000 2.466 381 C HA 0.322 4.782 4.460 0.000 0.000 0.278 381 C C 2.595 177.526 174.990 -0.099 0.000 1.288 381 C CA 1.146 60.103 59.018 -0.102 0.000 1.722 381 C CB -1.124 26.487 27.740 -0.215 0.000 2.017 381 C HN 0.591 nan 8.230 nan 0.000 0.488 382 A N 0.295 123.102 122.820 -0.021 0.000 2.220 382 A HA 0.132 4.452 4.320 0.000 0.000 0.211 382 A C 1.949 179.513 177.584 -0.034 0.000 1.176 382 A CA 0.515 52.534 52.037 -0.030 0.000 0.834 382 A CB -0.754 18.274 19.000 0.047 0.000 0.868 382 A HN 0.898 nan 8.150 nan 0.000 0.488 383 W N -0.529 120.778 121.300 0.012 0.000 2.338 383 W HA -0.180 4.480 4.660 0.000 0.000 0.304 383 W C 1.199 177.722 176.519 0.006 0.000 1.212 383 W CA 1.214 58.569 57.345 0.017 0.000 1.264 383 W CB -1.073 28.401 29.460 0.023 0.000 1.142 383 W HN 0.279 nan 8.180 nan 0.000 0.512 384 L N 1.911 122.594 121.223 -0.900 0.000 2.093 384 L HA -0.083 4.257 4.340 0.000 0.000 0.208 384 L C 2.537 179.228 176.870 -0.299 0.000 1.085 384 L CA 1.962 56.353 54.840 -0.748 0.000 0.755 384 L CB -0.976 40.410 42.059 -1.121 0.000 0.904 384 L HN -0.008 nan 8.230 nan 0.000 0.435 385 E N -0.455 119.594 120.200 -0.252 0.000 2.077 385 E HA -0.236 4.114 4.350 0.000 0.000 0.193 385 E C 2.237 178.804 176.600 -0.056 0.000 0.989 385 E CA 1.675 58.004 56.400 -0.118 0.000 0.800 385 E CB -0.203 29.444 29.700 -0.089 0.000 0.746 385 E HN 0.545 nan 8.360 nan 0.000 0.452 386 I N 1.024 121.567 120.570 -0.044 0.000 2.226 386 I HA -0.285 3.885 4.170 0.000 0.000 0.245 386 I C 2.335 178.428 176.117 -0.040 0.000 1.100 386 I CA 0.956 62.223 61.300 -0.055 0.000 1.374 386 I CB -0.209 37.753 38.000 -0.063 0.000 1.057 386 I HN 0.113 nan 8.210 nan 0.000 0.413 387 L N -0.350 120.882 121.223 0.015 0.000 2.046 387 L HA -0.247 4.093 4.340 0.000 0.000 0.208 387 L C 2.633 179.507 176.870 0.007 0.000 1.077 387 L CA 1.587 56.453 54.840 0.043 0.000 0.747 387 L CB -0.454 41.684 42.059 0.131 0.000 0.896 387 L HN 0.304 nan 8.230 nan 0.000 0.432 388 M N -0.858 118.730 119.600 -0.019 0.000 2.156 388 M HA -0.203 4.277 4.480 0.000 0.000 0.264 388 M C 2.362 178.644 176.300 -0.029 0.000 1.067 388 M CA 1.641 56.912 55.300 -0.048 0.000 1.131 388 M CB -0.191 32.375 32.600 -0.057 0.000 1.368 388 M HN 0.212 nan 8.290 nan 0.000 0.416 389 I N 0.173 120.771 120.570 0.046 0.000 2.286 389 I HA -0.187 3.983 4.170 0.000 0.000 0.248 389 I C 2.228 178.527 176.117 0.303 0.000 1.115 389 I CA 1.446 62.855 61.300 0.182 0.000 1.392 389 I CB -0.339 37.807 38.000 0.244 0.000 1.065 389 I HN 0.293 nan 8.210 nan 0.000 0.418 390 G N 0.926 109.866 108.800 0.234 0.000 2.418 390 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 390 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 390 G C 1.562 176.487 174.900 0.041 0.000 1.158 390 G CA 0.901 46.136 45.100 0.226 0.000 0.771 390 G HN 0.391 nan 8.290 nan 0.000 0.545 391 L N 0.854 122.032 121.223 -0.075 0.000 2.012 391 L HA -0.040 4.300 4.340 0.000 0.000 0.210 391 L C 2.918 179.610 176.870 -0.297 0.000 1.073 391 L CA 1.557 56.243 54.840 -0.256 0.000 0.748 391 L CB -0.623 41.215 42.059 -0.368 0.000 0.891 391 L HN 0.086 nan 8.230 nan 0.000 0.431 392 V N -0.654 119.104 119.914 -0.259 0.000 2.295 392 V HA -0.331 3.789 4.120 0.000 0.000 0.246 392 V C 2.213 178.122 176.094 -0.308 0.000 1.049 392 V CA 2.227 64.292 62.300 -0.393 0.000 1.024 392 V CB -1.063 30.410 31.823 -0.584 0.000 0.648 392 V HN 0.775 nan 8.190 nan 0.000 0.447 393 W N 2.714 123.841 121.300 -0.288 0.000 2.317 393 W HA -0.281 4.379 4.660 0.000 0.000 0.318 393 W C 2.663 179.024 176.519 -0.264 0.000 1.227 393 W CA 2.389 59.587 57.345 -0.246 0.000 1.269 393 W CB -0.205 28.782 29.460 -0.789 0.000 1.155 393 W HN 0.317 nan 8.180 nan 0.000 0.484 394 R N 0.302 120.567 120.500 -0.392 0.000 2.235 394 R HA -0.011 4.329 4.340 0.000 0.000 0.213 394 R C 1.670 177.760 176.300 -0.351 0.000 1.059 394 R CA 1.601 57.426 56.100 -0.458 0.000 0.997 394 R CB -0.804 29.333 30.300 -0.272 0.000 0.884 394 R HN -0.067 nan 8.270 nan 0.000 0.462 395 S N 0.913 116.417 115.700 -0.326 0.000 2.558 395 S HA 0.047 4.517 4.470 0.000 0.000 0.217 395 S C 1.548 176.042 174.600 -0.177 0.000 0.975 395 S CA 0.223 58.277 58.200 -0.243 0.000 0.912 395 S CB 0.056 63.062 63.200 -0.322 0.000 0.776 395 S HN 0.316 nan 8.310 nan 0.000 0.526 396 M N 1.636 121.079 119.600 -0.262 0.000 2.082 396 M HA -0.141 4.339 4.480 0.000 0.000 0.258 396 M C 0.926 177.108 176.300 -0.196 0.000 1.069 396 M CA 1.556 56.727 55.300 -0.214 0.000 1.102 396 M CB -0.006 32.440 32.600 -0.256 0.000 1.336 396 M HN 0.007 nan 8.290 nan 0.000 0.404 397 E N -0.490 119.555 120.200 -0.259 0.000 2.437 397 E HA 0.062 4.412 4.350 0.000 0.000 0.189 397 E C -0.409 175.872 176.600 -0.532 0.000 1.054 397 E CA 0.360 56.550 56.400 -0.350 0.000 0.874 397 E CB -0.185 29.277 29.700 -0.395 0.000 1.011 397 E HN 0.592 nan 8.360 nan 0.000 0.474 398 H N 0.549 119.518 119.070 -0.169 0.000 2.348 398 H HA 0.257 4.813 4.556 0.000 0.000 0.232 398 H C -2.311 172.941 175.328 -0.127 0.000 1.419 398 H CA -2.053 53.912 56.048 -0.139 0.000 1.416 398 H CB 0.562 30.232 29.762 -0.153 0.000 1.510 398 H HN -0.075 nan 8.280 nan 0.000 0.507 399 P HA -0.023 nan 4.420 nan 0.000 0.262 399 P C 1.242 178.523 177.300 -0.033 0.000 1.182 399 P CA 1.264 64.334 63.100 -0.050 0.000 0.761 399 P CB 0.630 32.298 31.700 -0.053 0.000 0.795 400 G N 1.636 110.409 108.800 -0.045 0.000 2.205 400 G HA2 -0.261 3.699 3.960 0.000 0.000 0.261 400 G HA3 -0.261 3.699 3.960 0.000 0.000 0.261 400 G C 0.061 174.935 174.900 -0.042 0.000 0.980 400 G CA 0.234 45.314 45.100 -0.033 0.000 0.632 400 G HN 0.564 nan 8.290 nan 0.000 0.533 401 K N -0.614 119.746 120.400 -0.066 0.000 2.385 401 K HA 0.805 5.126 4.320 0.000 0.000 0.248 401 K C -0.368 176.108 176.600 -0.207 0.000 0.955 401 K CA -0.751 55.477 56.287 -0.098 0.000 0.816 401 K CB 2.019 34.485 32.500 -0.056 0.000 1.250 401 K HN 0.092 nan 8.250 nan 0.000 0.434 402 L N 2.967 124.016 121.223 -0.291 0.000 2.305 402 L HA 0.445 4.785 4.340 0.000 0.000 0.284 402 L C -0.674 175.940 176.870 -0.426 0.000 1.013 402 L CA -0.697 53.849 54.840 -0.490 0.000 0.819 402 L CB 1.276 42.854 42.059 -0.802 0.000 1.227 402 L HN 0.434 nan 8.230 nan 0.000 0.417 403 L N 3.321 124.264 121.223 -0.468 0.000 2.397 403 L HA 0.222 4.562 4.340 0.000 0.000 0.263 403 L C 0.543 177.198 176.870 -0.358 0.000 1.136 403 L CA -0.168 54.446 54.840 -0.378 0.000 1.019 403 L CB 0.060 41.846 42.059 -0.456 0.000 1.352 403 L HN 0.553 nan 8.230 nan 0.000 0.420 404 F N 2.766 122.596 119.950 -0.199 0.000 2.134 404 F HA -0.035 4.492 4.527 0.000 0.000 0.299 404 F C 1.492 177.214 175.800 -0.129 0.000 1.097 404 F CA 1.323 59.237 58.000 -0.144 0.000 1.264 404 F CB -0.081 38.854 39.000 -0.109 0.000 1.001 404 F HN 0.526 nan 8.300 nan 0.000 0.479 405 A N -1.778 121.056 122.820 0.022 0.000 2.594 405 A HA 0.536 4.856 4.320 0.000 0.000 0.291 405 A C -2.084 175.367 177.584 -0.220 0.000 1.105 405 A CA -1.117 50.847 52.037 -0.121 0.000 0.694 405 A CB 0.453 19.422 19.000 -0.053 0.000 1.291 405 A HN -0.148 nan 8.150 nan 0.000 0.410 406 P HA -0.101 nan 4.420 nan 0.000 0.221 406 P C 0.578 177.785 177.300 -0.155 0.000 1.145 406 P CA 1.602 64.493 63.100 -0.347 0.000 0.795 406 P CB 0.094 31.475 31.700 -0.533 0.000 0.775 407 N N -0.991 117.657 118.700 -0.087 0.000 2.238 407 N HA 0.105 4.845 4.740 0.000 0.000 0.222 407 N C -0.359 175.285 175.510 0.224 0.000 1.133 407 N CA -0.103 53.015 53.050 0.113 0.000 0.854 407 N CB -0.089 38.516 38.487 0.197 0.000 1.041 407 N HN 0.064 nan 8.380 nan 0.000 0.510 408 L N 0.764 122.069 121.223 0.136 0.000 2.529 408 L HA 0.498 4.838 4.340 0.000 0.000 0.258 408 L C -1.862 175.067 176.870 0.098 0.000 1.032 408 L CA -0.738 54.204 54.840 0.171 0.000 0.899 408 L CB 1.276 43.449 42.059 0.191 0.000 1.174 408 L HN 0.064 nan 8.230 nan 0.000 0.458 409 L N 4.795 126.056 121.223 0.063 0.000 2.319 409 L HA 0.685 5.025 4.340 0.000 0.000 0.281 409 L C -1.503 175.392 176.870 0.042 0.000 1.005 409 L CA -0.111 54.724 54.840 -0.008 0.000 0.828 409 L CB 1.370 43.385 42.059 -0.073 0.000 1.227 409 L HN 0.469 nan 8.230 nan 0.000 0.415 410 L N 4.408 125.664 121.223 0.055 0.000 2.362 410 L HA 0.568 4.908 4.340 0.000 0.000 0.271 410 L C -0.654 176.254 176.870 0.064 0.000 1.002 410 L CA -0.920 53.972 54.840 0.088 0.000 0.818 410 L CB 2.015 44.178 42.059 0.173 0.000 1.298 410 L HN 0.637 nan 8.230 nan 0.000 0.420 411 D N 1.827 122.285 120.400 0.096 0.000 2.487 411 D HA 0.165 4.806 4.640 0.000 0.000 0.262 411 D C 0.882 177.303 176.300 0.202 0.000 1.130 411 D CA -0.749 53.306 54.000 0.091 0.000 1.038 411 D CB 0.992 41.826 40.800 0.057 0.000 1.142 411 D HN 0.585 nan 8.370 nan 0.000 0.575 412 R N 0.338 120.943 120.500 0.175 0.000 2.120 412 R HA -0.138 4.202 4.340 0.000 0.000 0.234 412 R C 0.880 177.250 176.300 0.117 0.000 1.123 412 R CA 1.050 57.291 56.100 0.235 0.000 0.975 412 R CB -0.532 29.850 30.300 0.137 0.000 0.866 412 R HN 0.244 nan 8.270 nan 0.000 0.446 413 N N 1.208 119.950 118.700 0.070 0.000 2.166 413 N HA -0.154 4.586 4.740 0.000 0.000 0.186 413 N C 1.663 177.171 175.510 -0.003 0.000 1.019 413 N CA 1.522 54.586 53.050 0.023 0.000 0.856 413 N CB -0.206 38.297 38.487 0.026 0.000 0.993 413 N HN 0.495 nan 8.380 nan 0.000 0.426 414 Q N -0.308 119.507 119.800 0.025 0.000 2.224 414 Q HA 0.030 4.370 4.340 0.000 0.000 0.203 414 Q C 2.045 177.944 176.000 -0.169 0.000 0.970 414 Q CA 1.073 56.857 55.803 -0.032 0.000 0.865 414 Q CB -0.223 28.517 28.738 0.003 0.000 0.922 414 Q HN 0.404 nan 8.270 nan 0.000 0.445 415 G N 1.458 110.121 108.800 -0.227 0.000 2.462 415 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 415 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 415 G C 1.172 175.766 174.900 -0.509 0.000 1.121 415 G CA 0.529 45.116 45.100 -0.856 0.000 0.758 415 G HN 0.244 nan 8.290 nan 0.000 0.559 416 K N -0.451 119.796 120.400 -0.256 0.000 2.442 416 K HA 0.020 4.340 4.320 0.000 0.000 0.198 416 K C 2.225 178.738 176.600 -0.145 0.000 1.042 416 K CA 0.272 56.460 56.287 -0.165 0.000 0.958 416 K CB -0.220 32.227 32.500 -0.088 0.000 0.766 416 K HN 0.286 nan 8.250 nan 0.000 0.474 417 C N 0.796 119.993 119.300 -0.172 0.000 2.419 417 C HA -0.030 4.430 4.460 0.000 0.000 0.281 417 C C 1.070 175.984 174.990 -0.125 0.000 1.336 417 C CA 0.244 59.185 59.018 -0.128 0.000 1.770 417 C CB -0.237 27.416 27.740 -0.145 0.000 1.929 417 C HN 0.069 nan 8.230 nan 0.000 0.509 418 V N 1.004 120.811 119.914 -0.179 0.000 2.384 418 V HA 0.486 4.606 4.120 0.000 0.000 0.287 418 V C 0.236 176.285 176.094 -0.075 0.000 1.020 418 V CA -0.372 61.856 62.300 -0.120 0.000 0.850 418 V CB 0.875 32.605 31.823 -0.155 0.000 0.987 418 V HN 0.463 nan 8.190 nan 0.000 0.436 419 E N 2.836 123.030 120.200 -0.010 0.000 2.558 419 E HA 0.379 4.729 4.350 0.000 0.000 0.255 419 E C 1.494 178.168 176.600 0.123 0.000 0.968 419 E CA 0.563 56.972 56.400 0.016 0.000 0.939 419 E CB -0.160 29.540 29.700 0.000 0.000 0.921 419 E HN 2.039 nan 8.360 nan 0.000 0.477 420 G N 1.802 110.643 108.800 0.067 0.000 2.205 420 G HA2 -0.385 3.575 3.960 0.000 0.000 0.261 420 G HA3 -0.385 3.575 3.960 0.000 0.000 0.261 420 G C 1.246 176.138 174.900 -0.013 0.000 0.980 420 G CA 1.040 46.211 45.100 0.118 0.000 0.632 420 G HN 0.900 nan 8.290 nan 0.000 0.533 421 M N 0.086 119.580 119.600 -0.176 0.000 2.349 421 M HA 0.274 4.754 4.480 0.000 0.000 0.266 421 M C 2.386 178.468 176.300 -0.364 0.000 1.076 421 M CA 1.741 56.798 55.300 -0.405 0.000 1.126 421 M CB 0.018 32.285 32.600 -0.555 0.000 1.392 421 M HN 0.268 nan 8.290 nan 0.000 0.440 422 V N 0.781 120.526 119.914 -0.282 0.000 2.490 422 V HA -0.252 3.868 4.120 0.000 0.000 0.250 422 V C 1.600 177.687 176.094 -0.012 0.000 1.061 422 V CA 2.142 64.338 62.300 -0.173 0.000 1.064 422 V CB -0.336 31.419 31.823 -0.114 0.000 0.670 422 V HN 0.507 nan 8.190 nan 0.000 0.461 423 E N 0.261 120.452 120.200 -0.016 0.000 2.077 423 E HA -0.153 4.197 4.350 0.000 0.000 0.193 423 E C 1.917 178.552 176.600 0.059 0.000 0.989 423 E CA 1.850 58.267 56.400 0.028 0.000 0.800 423 E CB -0.314 29.401 29.700 0.026 0.000 0.746 423 E HN 0.681 nan 8.360 nan 0.000 0.452 424 I N -0.216 120.383 120.570 0.049 0.000 2.202 424 I HA -0.218 3.952 4.170 0.000 0.000 0.242 424 I C 1.693 177.930 176.117 0.201 0.000 1.091 424 I CA 0.631 61.985 61.300 0.090 0.000 1.368 424 I CB -0.197 37.826 38.000 0.039 0.000 1.058 424 I HN 0.039 nan 8.210 nan 0.000 0.410 425 F N 1.588 121.514 119.950 -0.040 0.000 2.091 425 F HA -0.290 4.237 4.527 0.000 0.000 0.299 425 F C 2.352 178.128 175.800 -0.040 0.000 1.103 425 F CA 1.520 59.501 58.000 -0.031 0.000 1.228 425 F CB -0.977 38.010 39.000 -0.022 0.000 0.984 425 F HN 0.153 nan 8.300 nan 0.000 0.477 426 D N -0.487 120.012 120.400 0.165 0.000 2.149 426 D HA -0.194 4.446 4.640 0.000 0.000 0.198 426 D C 2.452 178.771 176.300 0.031 0.000 0.990 426 D CA 1.246 55.289 54.000 0.073 0.000 0.839 426 D CB -0.379 40.457 40.800 0.061 0.000 0.948 426 D HN 0.270 nan 8.370 nan 0.000 0.460 427 M N -0.206 119.423 119.600 0.048 0.000 2.132 427 M HA -0.084 4.396 4.480 0.000 0.000 0.263 427 M C 2.288 178.575 176.300 -0.023 0.000 1.065 427 M CA 0.924 56.245 55.300 0.036 0.000 1.122 427 M CB -0.168 32.485 32.600 0.089 0.000 1.365 427 M HN -0.015 nan 8.290 nan 0.000 0.411 428 L N -0.015 121.177 121.223 -0.050 0.000 2.046 428 L HA -0.209 4.131 4.340 0.000 0.000 0.208 428 L C 2.333 179.087 176.870 -0.194 0.000 1.077 428 L CA 1.102 55.855 54.840 -0.146 0.000 0.747 428 L CB -0.612 41.327 42.059 -0.200 0.000 0.896 428 L HN 0.310 nan 8.230 nan 0.000 0.432 429 L N -0.563 120.568 121.223 -0.153 0.000 2.056 429 L HA -0.181 4.159 4.340 0.000 0.000 0.207 429 L C 2.870 179.668 176.870 -0.121 0.000 1.078 429 L CA 1.132 55.885 54.840 -0.146 0.000 0.749 429 L CB -0.722 41.280 42.059 -0.095 0.000 0.901 429 L HN 0.238 nan 8.230 nan 0.000 0.433 430 A N -0.435 122.331 122.820 -0.088 0.000 1.933 430 A HA -0.195 4.125 4.320 0.000 0.000 0.218 430 A C 2.345 179.863 177.584 -0.110 0.000 1.175 430 A CA 2.314 54.302 52.037 -0.082 0.000 0.628 430 A CB -0.852 18.112 19.000 -0.060 0.000 0.814 430 A HN 0.413 nan 8.150 nan 0.000 0.444 431 T N -0.888 113.577 114.554 -0.148 0.000 2.857 431 T HA -0.093 4.258 4.350 0.000 0.000 0.266 431 T C 2.238 176.749 174.700 -0.315 0.000 1.048 431 T CA 1.520 63.504 62.100 -0.194 0.000 1.139 431 T CB -0.269 68.473 68.868 -0.211 0.000 0.874 431 T HN 0.479 nan 8.240 nan 0.000 0.455 432 S N 0.828 116.316 115.700 -0.354 0.000 2.368 432 S HA -0.122 4.348 4.470 0.000 0.000 0.224 432 S C 2.373 176.894 174.600 -0.130 0.000 1.029 432 S CA 1.571 59.555 58.200 -0.360 0.000 0.988 432 S CB -0.581 62.434 63.200 -0.308 0.000 0.838 432 S HN 0.492 nan 8.310 nan 0.000 0.462 433 S N 1.118 116.759 115.700 -0.098 0.000 2.359 433 S HA -0.188 4.282 4.470 0.000 0.000 0.224 433 S C 2.038 176.648 174.600 0.016 0.000 1.035 433 S CA 1.811 59.987 58.200 -0.041 0.000 1.018 433 S CB -0.546 62.624 63.200 -0.049 0.000 0.876 433 S HN 0.535 nan 8.310 nan 0.000 0.448 434 R N 0.249 120.767 120.500 0.030 0.000 2.083 434 R HA -0.038 4.302 4.340 0.000 0.000 0.237 434 R C 1.856 178.284 176.300 0.214 0.000 1.137 434 R CA 2.028 58.184 56.100 0.093 0.000 0.951 434 R CB -1.334 29.010 30.300 0.073 0.000 0.851 434 R HN 0.476 nan 8.270 nan 0.000 0.434 435 F N 0.671 120.620 119.950 -0.002 0.000 2.091 435 F HA -0.140 4.388 4.527 0.000 0.000 0.299 435 F C 2.531 178.341 175.800 0.018 0.000 1.103 435 F CA 1.880 59.904 58.000 0.039 0.000 1.228 435 F CB -0.867 38.171 39.000 0.064 0.000 0.984 435 F HN 0.119 nan 8.300 nan 0.000 0.477 436 R N -0.422 120.189 120.500 0.185 0.000 2.073 436 R HA -0.184 4.156 4.340 0.000 0.000 0.234 436 R C 2.196 178.521 176.300 0.040 0.000 1.134 436 R CA 1.607 57.745 56.100 0.062 0.000 0.952 436 R CB -0.163 30.137 30.300 0.001 0.000 0.850 436 R HN 0.102 nan 8.270 nan 0.000 0.433 437 M N -0.150 119.475 119.600 0.041 0.000 2.229 437 M HA -0.118 4.362 4.480 0.000 0.000 0.264 437 M C 2.043 178.357 176.300 0.022 0.000 1.063 437 M CA 1.483 56.796 55.300 0.021 0.000 1.114 437 M CB -0.454 32.156 32.600 0.017 0.000 1.387 437 M HN 0.283 nan 8.290 nan 0.000 0.420 438 M N -0.562 119.059 119.600 0.036 0.000 2.619 438 M HA -0.051 4.429 4.480 0.000 0.000 0.251 438 M C 0.292 176.599 176.300 0.012 0.000 1.106 438 M CA 0.152 55.462 55.300 0.017 0.000 1.086 438 M CB -0.494 32.110 32.600 0.006 0.000 1.465 438 M HN 0.276 nan 8.290 nan 0.000 0.506 439 N N 1.835 120.551 118.700 0.025 0.000 2.725 439 N HA -0.172 4.568 4.740 0.000 0.000 0.251 439 N C -0.751 174.785 175.510 0.043 0.000 1.031 439 N CA 0.143 53.210 53.050 0.029 0.000 0.720 439 N CB -1.178 37.317 38.487 0.013 0.000 0.930 439 N HN 0.297 nan 8.380 nan 0.000 0.543 440 L N 0.559 121.812 121.223 0.050 0.000 2.578 440 L HA 0.076 4.416 4.340 0.000 0.000 0.279 440 L C 0.512 177.492 176.870 0.184 0.000 1.227 440 L CA 0.834 55.695 54.840 0.034 0.000 0.900 440 L CB 0.484 42.469 42.059 -0.124 0.000 1.144 440 L HN 0.205 nan 8.230 nan 0.000 0.496 441 Q N 3.427 123.287 119.800 0.101 0.000 2.214 441 Q HA 0.305 4.645 4.340 0.000 0.000 0.251 441 Q C 1.003 177.028 176.000 0.042 0.000 0.936 441 Q CA 0.295 56.181 55.803 0.139 0.000 0.894 441 Q CB 1.393 30.168 28.738 0.061 0.000 1.252 441 Q HN 0.880 nan 8.270 nan 0.000 0.448 442 G N 1.360 110.218 108.800 0.097 0.000 2.442 442 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 442 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 442 G C 0.950 175.779 174.900 -0.119 0.000 1.141 442 G CA 0.799 45.795 45.100 -0.174 0.000 0.763 442 G HN 0.553 nan 8.290 nan 0.000 0.554 443 E N 0.661 120.842 120.200 -0.032 0.000 2.110 443 E HA -0.045 4.305 4.350 0.000 0.000 0.193 443 E C 2.407 178.967 176.600 -0.067 0.000 0.988 443 E CA 1.198 57.580 56.400 -0.030 0.000 0.804 443 E CB -0.120 29.583 29.700 0.006 0.000 0.745 443 E HN 0.610 nan 8.360 nan 0.000 0.458 444 E N -0.213 119.941 120.200 -0.077 0.000 2.072 444 E HA -0.153 4.197 4.350 0.000 0.000 0.190 444 E C 1.827 178.331 176.600 -0.160 0.000 0.982 444 E CA 0.776 57.117 56.400 -0.099 0.000 0.803 444 E CB -0.237 29.411 29.700 -0.087 0.000 0.755 444 E HN 0.241 nan 8.360 nan 0.000 0.453 445 F N 2.149 121.867 119.950 -0.386 0.000 2.091 445 F HA -0.254 4.273 4.527 0.000 0.000 0.299 445 F C 2.222 177.831 175.800 -0.318 0.000 1.103 445 F CA 1.716 59.425 58.000 -0.486 0.000 1.228 445 F CB -0.520 37.836 39.000 -1.074 0.000 0.984 445 F HN -0.078 nan 8.300 nan 0.000 0.477 446 V N -1.577 118.007 119.914 -0.550 0.000 2.515 446 V HA -0.239 3.881 4.120 0.000 0.000 0.250 446 V C 2.388 178.312 176.094 -0.283 0.000 1.058 446 V CA 1.652 63.666 62.300 -0.476 0.000 1.064 446 V CB -1.905 29.819 31.823 -0.166 0.000 0.675 446 V HN 0.538 nan 8.190 nan 0.000 0.461 447 C N 0.401 119.579 119.300 -0.204 0.000 2.432 447 C HA -0.014 4.446 4.460 0.000 0.000 0.277 447 C C 2.764 177.675 174.990 -0.131 0.000 1.249 447 C CA 1.324 60.268 59.018 -0.123 0.000 1.725 447 C CB -1.244 26.446 27.740 -0.083 0.000 2.028 447 C HN 0.606 nan 8.230 nan 0.000 0.477 448 L N 0.722 121.837 121.223 -0.181 0.000 2.046 448 L HA -0.186 4.154 4.340 0.000 0.000 0.208 448 L C 2.647 179.433 176.870 -0.140 0.000 1.077 448 L CA 1.686 56.444 54.840 -0.136 0.000 0.747 448 L CB -0.711 41.276 42.059 -0.121 0.000 0.896 448 L HN 0.399 nan 8.230 nan 0.000 0.432 449 K N -0.276 119.950 120.400 -0.289 0.000 2.097 449 K HA -0.134 4.186 4.320 0.000 0.000 0.205 449 K C 2.237 178.866 176.600 0.047 0.000 1.050 449 K CA 1.455 57.609 56.287 -0.221 0.000 0.938 449 K CB 0.074 32.243 32.500 -0.552 0.000 0.718 449 K HN 0.091 nan 8.250 nan 0.000 0.442 450 S N 0.767 116.506 115.700 0.066 0.000 2.406 450 S HA -0.020 4.450 4.470 0.000 0.000 0.228 450 S C 1.758 176.372 174.600 0.023 0.000 1.020 450 S CA 0.863 59.114 58.200 0.084 0.000 0.965 450 S CB -0.147 63.053 63.200 -0.001 0.000 0.798 450 S HN 0.258 nan 8.310 nan 0.000 0.488 451 I N 1.322 121.890 120.570 -0.003 0.000 2.208 451 I HA -0.212 3.958 4.170 0.000 0.000 0.245 451 I C 1.958 178.083 176.117 0.013 0.000 1.097 451 I CA 1.191 62.492 61.300 0.000 0.000 1.363 451 I CB -0.376 37.620 38.000 -0.006 0.000 1.051 451 I HN 0.265 nan 8.210 nan 0.000 0.413 452 I N 0.022 120.604 120.570 0.020 0.000 2.163 452 I HA -0.314 3.856 4.170 0.000 0.000 0.243 452 I C 2.516 178.660 176.117 0.045 0.000 1.085 452 I CA 1.239 62.553 61.300 0.024 0.000 1.347 452 I CB -0.301 37.712 38.000 0.021 0.000 1.044 452 I HN 0.240 nan 8.210 nan 0.000 0.408 453 L N 0.646 121.924 121.223 0.093 0.000 2.012 453 L HA -0.195 4.145 4.340 0.000 0.000 0.210 453 L C 2.194 179.117 176.870 0.088 0.000 1.073 453 L CA 1.954 56.856 54.840 0.104 0.000 0.748 453 L CB -0.406 41.694 42.059 0.069 0.000 0.891 453 L HN 0.151 nan 8.230 nan 0.000 0.431 454 L N -0.937 120.320 121.223 0.056 0.000 2.341 454 L HA -0.038 4.302 4.340 0.000 0.000 0.214 454 L C 2.015 178.890 176.870 0.008 0.000 1.115 454 L CA 1.021 55.889 54.840 0.046 0.000 0.820 454 L CB -0.437 41.629 42.059 0.012 0.000 0.944 454 L HN 0.408 nan 8.230 nan 0.000 0.452 455 N N -0.822 117.875 118.700 -0.005 0.000 2.439 455 N HA -0.074 4.666 4.740 0.000 0.000 0.176 455 N C 1.841 177.289 175.510 -0.103 0.000 1.029 455 N CA 0.765 53.787 53.050 -0.046 0.000 0.886 455 N CB 0.273 38.743 38.487 -0.028 0.000 1.057 455 N HN -0.073 nan 8.380 nan 0.000 0.437 456 S N -1.027 114.633 115.700 -0.067 0.000 2.382 456 S HA -0.014 4.457 4.470 0.000 0.000 0.228 456 S C 1.574 176.106 174.600 -0.113 0.000 1.027 456 S CA 1.294 59.436 58.200 -0.096 0.000 0.991 456 S CB -0.521 62.638 63.200 -0.068 0.000 0.823 456 S HN 0.580 nan 8.310 nan 0.000 0.469 457 G N 0.020 108.781 108.800 -0.064 0.000 3.284 457 G HA2 0.168 4.128 3.960 0.000 0.000 0.236 457 G HA3 0.168 4.128 3.960 0.000 0.000 0.236 457 G C 0.921 175.925 174.900 0.174 0.000 1.158 457 G CA -0.154 44.960 45.100 0.023 0.000 0.774 457 G HN 0.364 nan 8.290 nan 0.000 0.545 458 V N -0.043 119.867 119.914 -0.007 0.000 3.141 458 V HA -0.035 4.085 4.120 0.000 0.000 0.265 458 V C 1.833 178.072 176.094 0.241 0.000 1.126 458 V CA 1.232 63.561 62.300 0.049 0.000 1.141 458 V CB -0.466 31.338 31.823 -0.033 0.000 0.743 458 V HN 0.469 nan 8.190 nan 0.000 0.492 459 Y N 0.568 120.943 120.300 0.125 0.000 2.353 459 Y HA 0.218 4.768 4.550 0.000 0.000 0.294 459 Y C 1.957 177.911 175.900 0.090 0.000 1.135 459 Y CA 0.056 58.219 58.100 0.104 0.000 1.176 459 Y CB -1.603 36.914 38.460 0.095 0.000 1.124 459 Y HN 0.364 nan 8.280 nan 0.000 0.537 471 E N 1.318 121.532 120.200 0.023 0.000 2.209 471 E HA -0.197 4.153 4.350 0.000 0.000 0.196 471 E C 1.884 178.523 176.600 0.065 0.000 0.993 471 E CA 1.904 58.325 56.400 0.035 0.000 0.819 471 E CB -0.802 28.891 29.700 -0.011 0.000 0.745 471 E HN 0.080 nan 8.360 nan 0.000 0.477 472 K N 0.064 120.491 120.400 0.045 0.000 2.167 472 K HA -0.084 4.236 4.320 0.000 0.000 0.203 472 K C 1.946 178.582 176.600 0.060 0.000 1.052 472 K CA 1.171 57.471 56.287 0.022 0.000 0.956 472 K CB -0.547 31.987 32.500 0.057 0.000 0.735 472 K HN 0.586 nan 8.250 nan 0.000 0.451 473 D N -0.582 119.899 120.400 0.134 0.000 2.178 473 D HA -0.107 4.533 4.640 0.000 0.000 0.202 473 D C 1.783 178.171 176.300 0.147 0.000 0.974 473 D CA 1.462 55.567 54.000 0.175 0.000 0.841 473 D CB -0.216 40.657 40.800 0.123 0.000 0.953 473 D HN 0.608 nan 8.370 nan 0.000 0.478 474 H N 0.154 119.239 119.070 0.025 0.000 2.321 474 H HA -0.019 4.538 4.556 0.000 0.000 0.300 474 H C 2.059 177.384 175.328 -0.006 0.000 1.087 474 H CA 1.584 57.636 56.048 0.006 0.000 1.319 474 H CB -0.307 29.446 29.762 -0.014 0.000 1.379 474 H HN 0.131 nan 8.280 nan 0.000 0.501 475 I N -0.048 120.450 120.570 -0.121 0.000 2.264 475 I HA -0.303 3.867 4.170 0.000 0.000 0.248 475 I C 2.093 178.102 176.117 -0.180 0.000 1.111 475 I CA 1.358 62.533 61.300 -0.209 0.000 1.382 475 I CB -0.487 37.398 38.000 -0.192 0.000 1.060 475 I HN 0.463 nan 8.210 nan 0.000 0.418 476 H N 0.932 119.991 119.070 -0.018 0.000 2.423 476 H HA -0.011 4.545 4.556 0.000 0.000 0.297 476 H C 2.378 177.689 175.328 -0.029 0.000 1.075 476 H CA 1.068 57.116 56.048 0.001 0.000 1.342 476 H CB -0.077 29.703 29.762 0.030 0.000 1.395 476 H HN 0.328 nan 8.280 nan 0.000 0.530 477 R N 0.039 120.570 120.500 0.052 0.000 2.090 477 R HA -0.050 4.290 4.340 0.000 0.000 0.228 477 R C 2.423 178.686 176.300 -0.061 0.000 1.110 477 R CA 0.877 56.976 56.100 -0.001 0.000 0.973 477 R CB -0.120 30.181 30.300 0.002 0.000 0.869 477 R HN 0.057 nan 8.270 nan 0.000 0.440 478 V N 1.673 121.492 119.914 -0.158 0.000 2.343 478 V HA -0.242 3.878 4.120 0.000 0.000 0.247 478 V C 2.331 178.384 176.094 -0.068 0.000 1.051 478 V CA 1.657 63.866 62.300 -0.151 0.000 1.036 478 V CB -0.433 31.248 31.823 -0.236 0.000 0.654 478 V HN 0.281 nan 8.190 nan 0.000 0.451 479 L N -0.225 120.978 121.223 -0.034 0.000 2.046 479 L HA -0.202 4.138 4.340 0.000 0.000 0.208 479 L C 2.390 179.273 176.870 0.021 0.000 1.077 479 L CA 1.599 56.446 54.840 0.011 0.000 0.747 479 L CB -0.694 41.406 42.059 0.068 0.000 0.896 479 L HN 0.342 nan 8.230 nan 0.000 0.432 480 D N 0.008 120.425 120.400 0.028 0.000 2.144 480 D HA -0.170 4.471 4.640 0.000 0.000 0.199 480 D C 2.196 178.499 176.300 0.006 0.000 0.984 480 D CA 1.084 55.097 54.000 0.022 0.000 0.834 480 D CB -0.026 40.788 40.800 0.023 0.000 0.955 480 D HN 0.240 nan 8.370 nan 0.000 0.465 481 K N 0.160 120.554 120.400 -0.009 0.000 2.097 481 K HA -0.035 4.285 4.320 0.000 0.000 0.205 481 K C 2.249 178.840 176.600 -0.016 0.000 1.050 481 K CA 0.547 56.823 56.287 -0.018 0.000 0.938 481 K CB -0.025 32.456 32.500 -0.032 0.000 0.718 481 K HN 0.223 nan 8.250 nan 0.000 0.442 482 I N 0.755 121.315 120.570 -0.016 0.000 2.315 482 I HA -0.236 3.934 4.170 0.000 0.000 0.248 482 I C 2.127 178.243 176.117 -0.002 0.000 1.117 482 I CA 1.125 62.416 61.300 -0.015 0.000 1.404 482 I CB -0.552 37.435 38.000 -0.021 0.000 1.071 482 I HN 0.137 nan 8.210 nan 0.000 0.419 483 T N 0.345 114.904 114.554 0.007 0.000 2.684 483 T HA -0.186 4.164 4.350 0.000 0.000 0.267 483 T C 1.502 176.216 174.700 0.023 0.000 1.036 483 T CA 1.694 63.804 62.100 0.017 0.000 1.148 483 T CB -0.360 68.522 68.868 0.022 0.000 0.863 483 T HN 0.309 nan 8.240 nan 0.000 0.436 484 D N 0.975 121.387 120.400 0.020 0.000 2.133 484 D HA -0.087 4.553 4.640 0.000 0.000 0.195 484 D C 2.310 178.638 176.300 0.046 0.000 0.997 484 D CA 1.325 55.342 54.000 0.028 0.000 0.840 484 D CB -0.711 40.094 40.800 0.009 0.000 0.947 484 D HN 0.355 nan 8.370 nan 0.000 0.452 485 T N 1.004 115.574 114.554 0.027 0.000 2.746 485 T HA -0.065 4.285 4.350 0.000 0.000 0.267 485 T C 2.255 177.000 174.700 0.074 0.000 1.039 485 T CA 0.487 62.613 62.100 0.043 0.000 1.142 485 T CB -0.301 68.570 68.868 0.005 0.000 0.866 485 T HN 0.121 nan 8.240 nan 0.000 0.444 486 L N 0.492 121.738 121.223 0.038 0.000 2.012 486 L HA -0.096 4.244 4.340 0.000 0.000 0.210 486 L C 2.507 179.398 176.870 0.034 0.000 1.073 486 L CA 0.963 55.818 54.840 0.025 0.000 0.748 486 L CB -0.530 41.533 42.059 0.007 0.000 0.891 486 L HN 0.238 nan 8.230 nan 0.000 0.431 487 I N -0.615 119.983 120.570 0.048 0.000 2.226 487 I HA -0.320 3.850 4.170 0.000 0.000 0.245 487 I C 2.513 178.662 176.117 0.053 0.000 1.100 487 I CA 1.681 63.008 61.300 0.045 0.000 1.374 487 I CB -1.311 36.720 38.000 0.051 0.000 1.057 487 I HN 0.382 nan 8.210 nan 0.000 0.413 488 H N 1.413 120.482 119.070 -0.002 0.000 2.289 488 H HA -0.171 4.385 4.556 0.000 0.000 0.296 488 H C 2.262 177.587 175.328 -0.004 0.000 1.091 488 H CA 1.953 58.000 56.048 -0.002 0.000 1.274 488 H CB -0.304 29.456 29.762 -0.002 0.000 1.364 488 H HN 0.198 nan 8.280 nan 0.000 0.490 489 L N -0.555 120.661 121.223 -0.012 0.000 2.042 489 L HA -0.242 4.098 4.340 0.000 0.000 0.210 489 L C 2.726 179.539 176.870 -0.095 0.000 1.076 489 L CA 1.818 56.619 54.840 -0.066 0.000 0.749 489 L CB -0.398 41.667 42.059 0.010 0.000 0.893 489 L HN 0.423 nan 8.230 nan 0.000 0.432 490 M N -1.005 118.559 119.600 -0.059 0.000 2.132 490 M HA -0.145 4.335 4.480 0.000 0.000 0.263 490 M C 2.520 178.776 176.300 -0.073 0.000 1.065 490 M CA 1.699 56.967 55.300 -0.054 0.000 1.122 490 M CB -0.491 32.090 32.600 -0.033 0.000 1.365 490 M HN 0.306 nan 8.290 nan 0.000 0.411 491 A N 0.387 123.154 122.820 -0.088 0.000 1.902 491 A HA -0.157 4.163 4.320 0.000 0.000 0.217 491 A C 2.282 179.790 177.584 -0.126 0.000 1.181 491 A CA 1.865 53.847 52.037 -0.091 0.000 0.623 491 A CB -0.614 18.342 19.000 -0.073 0.000 0.818 491 A HN 0.332 nan 8.150 nan 0.000 0.443 492 K N -0.664 119.607 120.400 -0.214 0.000 2.097 492 K HA 0.024 4.344 4.320 0.000 0.000 0.206 492 K C 2.277 178.812 176.600 -0.108 0.000 1.049 492 K CA 1.100 57.268 56.287 -0.198 0.000 0.933 492 K CB -1.001 31.317 32.500 -0.304 0.000 0.717 492 K HN 0.732 nan 8.250 nan 0.000 0.442 493 A N -0.759 122.007 122.820 -0.091 0.000 2.168 493 A HA 0.299 4.619 4.320 0.000 0.000 0.215 493 A C 1.779 179.335 177.584 -0.046 0.000 1.152 493 A CA 1.279 53.282 52.037 -0.056 0.000 0.716 493 A CB -0.566 18.407 19.000 -0.045 0.000 0.794 493 A HN 0.809 nan 8.150 nan 0.000 0.465 494 G N -1.699 107.070 108.800 -0.052 0.000 2.159 494 G HA2 -0.175 3.785 3.960 0.000 0.000 0.227 494 G HA3 -0.175 3.785 3.960 0.000 0.000 0.227 494 G C 0.069 174.946 174.900 -0.039 0.000 0.986 494 G CA 0.040 45.115 45.100 -0.041 0.000 0.651 494 G HN 0.395 nan 8.290 nan 0.000 0.523 495 L N 2.153 123.350 121.223 -0.045 0.000 2.456 495 L HA 0.357 4.697 4.340 0.000 0.000 0.272 495 L C 1.772 178.613 176.870 -0.048 0.000 1.189 495 L CA 0.354 55.166 54.840 -0.047 0.000 0.846 495 L CB 0.322 42.349 42.059 -0.052 0.000 1.111 495 L HN 0.464 nan 8.230 nan 0.000 0.475 496 T N -0.548 113.975 114.554 -0.053 0.000 2.802 496 T HA 0.128 4.478 4.350 0.000 0.000 0.305 496 T C 1.448 176.106 174.700 -0.069 0.000 1.053 496 T CA -0.607 61.462 62.100 -0.053 0.000 1.058 496 T CB 0.807 69.642 68.868 -0.054 0.000 0.988 496 T HN 0.476 nan 8.240 nan 0.000 0.539 497 L N 0.428 121.620 121.223 -0.050 0.000 2.013 497 L HA -0.191 4.149 4.340 0.000 0.000 0.212 497 L C 3.220 179.995 176.870 -0.157 0.000 1.073 497 L CA 2.080 56.895 54.840 -0.041 0.000 0.753 497 L CB -0.694 41.374 42.059 0.016 0.000 0.890 497 L HN 0.876 nan 8.230 nan 0.000 0.432 498 Q N -0.077 119.591 119.800 -0.221 0.000 2.084 498 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 498 Q C 2.213 177.872 176.000 -0.567 0.000 0.978 498 Q CA 1.721 57.208 55.803 -0.528 0.000 0.844 498 Q CB 0.004 28.610 28.738 -0.220 0.000 0.898 498 Q HN 0.541 nan 8.270 nan 0.000 0.426 499 Q N -0.254 119.387 119.800 -0.266 0.000 2.170 499 Q HA -0.203 4.137 4.340 0.000 0.000 0.203 499 Q C 2.134 178.042 176.000 -0.153 0.000 0.976 499 Q CA 1.510 57.207 55.803 -0.177 0.000 0.858 499 Q CB 0.045 28.722 28.738 -0.101 0.000 0.907 499 Q HN 0.500 nan 8.270 nan 0.000 0.433 500 Q N -0.265 119.449 119.800 -0.142 0.000 2.020 500 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 500 Q C 2.171 178.159 176.000 -0.020 0.000 0.982 500 Q CA 1.679 57.443 55.803 -0.066 0.000 0.838 500 Q CB -0.280 28.440 28.738 -0.030 0.000 0.899 500 Q HN 0.706 nan 8.270 nan 0.000 0.423 501 H N -0.283 118.787 119.070 0.001 0.000 2.389 501 H HA -0.045 4.511 4.556 0.000 0.000 0.299 501 H C 1.673 177.003 175.328 0.005 0.000 1.081 501 H CA 1.001 57.052 56.048 0.004 0.000 1.345 501 H CB -0.052 29.713 29.762 0.005 0.000 1.393 501 H HN 0.298 nan 8.280 nan 0.000 0.520 502 Q N 0.727 120.528 119.800 0.002 0.000 2.084 502 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 502 Q C 2.614 178.633 176.000 0.031 0.000 0.978 502 Q CA 1.340 57.174 55.803 0.051 0.000 0.844 502 Q CB -0.027 28.691 28.738 -0.033 0.000 0.898 502 Q HN 0.443 nan 8.270 nan 0.000 0.426 503 R N 0.454 120.952 120.500 -0.003 0.000 2.090 503 R HA -0.129 4.212 4.340 0.000 0.000 0.228 503 R C 2.242 178.550 176.300 0.012 0.000 1.110 503 R CA 0.628 56.727 56.100 -0.002 0.000 0.973 503 R CB -0.153 30.135 30.300 -0.020 0.000 0.869 503 R HN 0.196 nan 8.270 nan 0.000 0.440 504 L N 0.890 122.129 121.223 0.027 0.000 2.012 504 L HA -0.128 4.213 4.340 0.000 0.000 0.210 504 L C 2.248 179.142 176.870 0.041 0.000 1.073 504 L CA 2.272 57.132 54.840 0.034 0.000 0.748 504 L CB -0.738 41.352 42.059 0.052 0.000 0.891 504 L HN 0.235 nan 8.230 nan 0.000 0.431 505 A N -1.129 121.726 122.820 0.059 0.000 1.877 505 A HA -0.282 4.038 4.320 0.000 0.000 0.216 505 A C 2.185 179.801 177.584 0.053 0.000 1.186 505 A CA 1.913 53.984 52.037 0.058 0.000 0.620 505 A CB -0.685 18.358 19.000 0.071 0.000 0.822 505 A HN 0.659 nan 8.150 nan 0.000 0.443 506 Q N -0.405 119.422 119.800 0.046 0.000 2.096 506 Q HA -0.129 4.211 4.340 0.000 0.000 0.204 506 Q C 2.082 178.108 176.000 0.043 0.000 0.982 506 Q CA 1.619 57.449 55.803 0.044 0.000 0.850 506 Q CB -0.364 28.390 28.738 0.028 0.000 0.901 506 Q HN 0.692 nan 8.270 nan 0.000 0.422 507 L N -0.044 121.192 121.223 0.021 0.000 2.027 507 L HA -0.173 4.167 4.340 0.000 0.000 0.206 507 L C 2.225 179.116 176.870 0.035 0.000 1.074 507 L CA 0.903 55.745 54.840 0.004 0.000 0.745 507 L CB -0.355 41.687 42.059 -0.028 0.000 0.898 507 L HN 0.266 nan 8.230 nan 0.000 0.433 508 L N -0.588 120.659 121.223 0.039 0.000 2.141 508 L HA -0.187 4.153 4.340 0.000 0.000 0.209 508 L C 2.456 179.368 176.870 0.070 0.000 1.094 508 L CA 0.849 55.718 54.840 0.048 0.000 0.763 508 L CB -0.379 41.704 42.059 0.040 0.000 0.908 508 L HN 0.284 nan 8.230 nan 0.000 0.437 509 L N -0.320 120.954 121.223 0.085 0.000 2.131 509 L HA -0.213 4.127 4.340 0.000 0.000 0.210 509 L C 2.478 179.478 176.870 0.218 0.000 1.092 509 L CA 1.100 56.012 54.840 0.121 0.000 0.759 509 L CB -0.411 41.723 42.059 0.125 0.000 0.903 509 L HN 0.231 nan 8.230 nan 0.000 0.435 510 I N 0.040 120.736 120.570 0.210 0.000 2.236 510 I HA -0.362 3.808 4.170 0.000 0.000 0.249 510 I C 2.323 178.588 176.117 0.246 0.000 1.102 510 I CA 1.524 62.984 61.300 0.267 0.000 1.365 510 I CB -0.283 37.860 38.000 0.239 0.000 1.051 510 I HN 0.273 nan 8.210 nan 0.000 0.420 511 L N -0.265 121.051 121.223 0.153 0.000 2.275 511 L HA -0.156 4.184 4.340 0.000 0.000 0.215 511 L C 2.675 179.585 176.870 0.068 0.000 1.119 511 L CA 1.174 56.075 54.840 0.103 0.000 0.790 511 L CB -0.622 41.473 42.059 0.061 0.000 0.919 511 L HN 0.311 nan 8.230 nan 0.000 0.443 512 S N -0.474 115.250 115.700 0.041 0.000 2.383 512 S HA -0.195 4.275 4.470 0.000 0.000 0.227 512 S C 1.841 176.383 174.600 -0.096 0.000 1.026 512 S CA 1.086 59.252 58.200 -0.056 0.000 0.981 512 S CB -0.215 62.907 63.200 -0.130 0.000 0.818 512 S HN 0.520 nan 8.310 nan 0.000 0.472 513 H N 0.812 119.915 119.070 0.055 0.000 2.395 513 H HA 0.142 4.698 4.556 0.000 0.000 0.299 513 H C 2.063 177.445 175.328 0.089 0.000 1.070 513 H CA 1.574 57.662 56.048 0.066 0.000 1.356 513 H CB -0.109 29.680 29.762 0.045 0.000 1.401 513 H HN 0.313 nan 8.280 nan 0.000 0.524 514 I N 0.663 121.339 120.570 0.178 0.000 2.226 514 I HA -0.225 3.945 4.170 0.000 0.000 0.245 514 I C 2.481 178.625 176.117 0.046 0.000 1.100 514 I CA 1.183 62.541 61.300 0.098 0.000 1.374 514 I CB -0.695 37.360 38.000 0.093 0.000 1.057 514 I HN 0.188 nan 8.210 nan 0.000 0.413 515 R N 0.619 121.142 120.500 0.037 0.000 2.083 515 R HA -0.249 4.091 4.340 0.000 0.000 0.237 515 R C 2.502 178.810 176.300 0.014 0.000 1.137 515 R CA 1.964 58.064 56.100 -0.000 0.000 0.951 515 R CB -0.833 29.464 30.300 -0.005 0.000 0.851 515 R HN 0.426 nan 8.270 nan 0.000 0.434 516 H N -0.404 118.644 119.070 -0.037 0.000 2.319 516 H HA -0.080 4.476 4.556 0.000 0.000 0.299 516 H C 1.844 177.162 175.328 -0.017 0.000 1.092 516 H CA 2.664 58.695 56.048 -0.029 0.000 1.302 516 H CB -0.090 29.655 29.762 -0.029 0.000 1.373 516 H HN 0.212 nan 8.280 nan 0.000 0.497 517 M N -0.964 118.655 119.600 0.031 0.000 2.159 517 M HA -0.175 4.306 4.480 0.000 0.000 0.263 517 M C 2.662 178.905 176.300 -0.094 0.000 1.063 517 M CA 1.596 56.878 55.300 -0.030 0.000 1.110 517 M CB -0.238 32.379 32.600 0.028 0.000 1.374 517 M HN 0.316 nan 8.290 nan 0.000 0.411 518 S N 0.808 116.446 115.700 -0.103 0.000 2.359 518 S HA -0.158 4.312 4.470 0.000 0.000 0.224 518 S C 1.685 176.184 174.600 -0.169 0.000 1.035 518 S CA 1.607 59.708 58.200 -0.165 0.000 1.018 518 S CB -0.303 62.779 63.200 -0.196 0.000 0.876 518 S HN 0.443 nan 8.310 nan 0.000 0.448 519 N N 1.435 120.041 118.700 -0.156 0.000 2.120 519 N HA -0.045 4.695 4.740 0.000 0.000 0.188 519 N C 1.730 177.155 175.510 -0.142 0.000 1.024 519 N CA 1.058 54.021 53.050 -0.145 0.000 0.852 519 N CB -0.322 38.082 38.487 -0.138 0.000 1.003 519 N HN 0.431 nan 8.380 nan 0.000 0.424 520 K N 0.487 120.770 120.400 -0.195 0.000 2.057 520 K HA -0.009 4.311 4.320 0.000 0.000 0.207 520 K C 2.078 178.650 176.600 -0.048 0.000 1.049 520 K CA 0.963 57.166 56.287 -0.139 0.000 0.931 520 K CB -0.780 31.609 32.500 -0.185 0.000 0.714 520 K HN 0.236 nan 8.250 nan 0.000 0.440 521 G N 1.636 110.398 108.800 -0.063 0.000 2.446 521 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 521 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 521 G C 1.546 176.452 174.900 0.009 0.000 1.168 521 G CA 0.716 45.799 45.100 -0.028 0.000 0.771 521 G HN 0.099 nan 8.290 nan 0.000 0.551 522 M N 0.587 120.159 119.600 -0.047 0.000 2.117 522 M HA -0.023 4.457 4.480 0.000 0.000 0.262 522 M C 2.269 178.584 176.300 0.025 0.000 1.065 522 M CA 1.349 56.639 55.300 -0.015 0.000 1.114 522 M CB -1.161 31.404 32.600 -0.059 0.000 1.361 522 M HN 0.520 nan 8.290 nan 0.000 0.408 523 E N -0.580 119.625 120.200 0.009 0.000 2.058 523 E HA -0.269 4.081 4.350 0.000 0.000 0.194 523 E C 2.220 178.842 176.600 0.036 0.000 0.997 523 E CA 1.333 57.741 56.400 0.013 0.000 0.801 523 E CB -0.229 29.467 29.700 -0.007 0.000 0.746 523 E HN 0.505 nan 8.360 nan 0.000 0.450 524 H N 0.824 119.880 119.070 -0.023 0.000 2.321 524 H HA -0.099 4.458 4.556 0.000 0.000 0.300 524 H C 2.299 177.627 175.328 -0.001 0.000 1.087 524 H CA 1.673 57.712 56.048 -0.015 0.000 1.319 524 H CB -0.172 29.579 29.762 -0.019 0.000 1.379 524 H HN 0.235 nan 8.280 nan 0.000 0.501 525 L N -0.239 121.095 121.223 0.184 0.000 2.042 525 L HA -0.265 4.075 4.340 0.000 0.000 0.210 525 L C 3.364 180.267 176.870 0.054 0.000 1.076 525 L CA 2.062 56.981 54.840 0.132 0.000 0.749 525 L CB -1.348 40.803 42.059 0.153 0.000 0.893 525 L HN 0.372 nan 8.230 nan 0.000 0.432 526 Y N 0.161 120.483 120.300 0.037 0.000 2.181 526 Y HA -0.259 4.291 4.550 0.000 0.000 0.288 526 Y C 2.881 178.768 175.900 -0.023 0.000 1.146 526 Y CA 1.829 59.938 58.100 0.014 0.000 1.164 526 Y CB -1.332 37.137 38.460 0.015 0.000 0.982 526 Y HN 0.451 nan 8.280 nan 0.000 0.515 527 S N 0.110 115.772 115.700 -0.063 0.000 2.423 527 S HA -0.042 4.429 4.470 0.000 0.000 0.231 527 S C 1.078 175.610 174.600 -0.113 0.000 1.014 527 S CA 1.152 59.293 58.200 -0.098 0.000 0.965 527 S CB -0.768 62.344 63.200 -0.147 0.000 0.785 527 S HN 0.913 nan 8.310 nan 0.000 0.495 528 M N 0.000 119.527 119.600 -0.121 0.000 2.572 528 M HA 0.000 4.480 4.480 0.000 0.000 0.227 528 M CA 0.000 55.248 55.300 -0.086 0.000 0.988 528 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 528 M HN 0.000 nan 8.290 nan 0.000 0.411