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 1gwr_1_B DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPX XPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFXXX TLKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLYDLLLEML DAHR 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 0.000 174.628 174.600 0.046 0.000 1.055 305 S CA 0.000 58.208 58.200 0.013 0.000 1.107 305 S CB 0.000 63.250 63.200 0.083 0.000 0.593 306 L N 4.169 125.408 121.223 0.026 0.000 2.043 306 L HA 0.135 4.487 4.340 0.021 0.000 0.212 306 L C 3.074 179.961 176.870 0.029 0.000 1.075 306 L CA 3.169 58.022 54.840 0.021 0.000 0.752 306 L CB -2.395 39.671 42.059 0.012 0.000 0.891 306 L HN 1.358 nan 8.230 nan 0.000 0.432 307 A N -0.753 122.094 122.820 0.045 0.000 1.948 307 A HA -0.179 4.154 4.320 0.021 0.000 0.220 307 A C 2.368 179.969 177.584 0.027 0.000 1.177 307 A CA 1.812 53.872 52.037 0.038 0.000 0.636 307 A CB -0.675 18.360 19.000 0.059 0.000 0.815 307 A HN 0.691 nan 8.150 nan 0.000 0.449 308 L N 0.231 121.481 121.223 0.046 0.000 2.353 308 L HA -0.119 4.234 4.340 0.021 0.000 0.220 308 L C 1.679 178.558 176.870 0.016 0.000 1.133 308 L CA 1.205 56.063 54.840 0.030 0.000 0.798 308 L CB -0.233 41.858 42.059 0.054 0.000 0.922 308 L HN 0.397 nan 8.230 nan 0.000 0.445 309 S N -0.683 115.025 115.700 0.014 0.000 2.605 309 S HA 0.236 4.719 4.470 0.021 0.000 0.217 309 S C 0.592 175.189 174.600 -0.005 0.000 0.958 309 S CA -0.200 58.003 58.200 0.005 0.000 0.919 309 S CB -0.058 63.146 63.200 0.007 0.000 0.780 309 S HN 0.174 nan 8.310 nan 0.000 0.507 310 L N 2.872 124.089 121.223 -0.009 0.000 2.395 310 L HA 0.295 4.647 4.340 0.021 0.000 0.269 310 L C 1.127 177.975 176.870 -0.037 0.000 1.133 310 L CA -0.552 54.275 54.840 -0.021 0.000 0.812 310 L CB 0.889 42.935 42.059 -0.021 0.000 1.125 310 L HN 0.210 nan 8.230 nan 0.000 0.452 311 T N -0.789 113.735 114.554 -0.051 0.000 2.816 311 T HA 0.316 4.679 4.350 0.021 0.000 0.282 311 T C 1.170 175.794 174.700 -0.127 0.000 0.993 311 T CA -0.157 61.893 62.100 -0.083 0.000 0.994 311 T CB 1.365 70.183 68.868 -0.084 0.000 1.025 311 T HN 0.639 nan 8.240 nan 0.000 0.529 312 A N 0.535 123.220 122.820 -0.225 0.000 1.940 312 A HA -0.074 4.259 4.320 0.021 0.000 0.219 312 A C 1.898 179.326 177.584 -0.260 0.000 1.176 312 A CA 1.918 53.767 52.037 -0.312 0.000 0.631 312 A CB -1.122 17.477 19.000 -0.669 0.000 0.814 312 A HN 0.899 nan 8.150 nan 0.000 0.446 313 D N -0.839 119.418 120.400 -0.238 0.000 2.194 313 D HA -0.043 4.610 4.640 0.021 0.000 0.204 313 D C 2.246 178.510 176.300 -0.061 0.000 0.964 313 D CA 1.082 55.014 54.000 -0.114 0.000 0.846 313 D CB -0.173 40.585 40.800 -0.071 0.000 0.962 313 D HN 0.617 nan 8.370 nan 0.000 0.490 314 Q N -0.491 119.273 119.800 -0.061 0.000 2.172 314 Q HA -0.054 4.299 4.340 0.021 0.000 0.200 314 Q C 1.946 177.927 176.000 -0.031 0.000 0.964 314 Q CA 0.741 56.522 55.803 -0.035 0.000 0.855 314 Q CB -0.058 28.661 28.738 -0.032 0.000 0.918 314 Q HN 0.238 nan 8.270 nan 0.000 0.444 315 M N 0.087 119.661 119.600 -0.043 0.000 2.175 315 M HA -0.118 4.375 4.480 0.021 0.000 0.264 315 M C 1.810 178.096 176.300 -0.025 0.000 1.063 315 M CA 1.223 56.503 55.300 -0.035 0.000 1.119 315 M CB 0.101 32.675 32.600 -0.044 0.000 1.377 315 M HN -0.009 nan 8.290 nan 0.000 0.415 316 V N -0.774 119.123 119.914 -0.027 0.000 2.307 316 V HA -0.211 3.922 4.120 0.021 0.000 0.245 316 V C 2.309 178.405 176.094 0.003 0.000 1.045 316 V CA 2.045 64.338 62.300 -0.010 0.000 1.024 316 V CB -0.974 30.846 31.823 -0.005 0.000 0.651 316 V HN 0.505 nan 8.190 nan 0.000 0.449 317 S N 0.198 115.899 115.700 0.001 0.000 2.383 317 S HA -0.197 4.286 4.470 0.021 0.000 0.229 317 S C 2.196 176.805 174.600 0.016 0.000 1.030 317 S CA 1.480 59.686 58.200 0.011 0.000 1.002 317 S CB -0.489 62.715 63.200 0.007 0.000 0.829 317 S HN 0.650 nan 8.310 nan 0.000 0.467 318 A N 1.219 124.043 122.820 0.007 0.000 1.902 318 A HA 0.010 4.342 4.320 0.021 0.000 0.217 318 A C 2.118 179.714 177.584 0.020 0.000 1.181 318 A CA 1.088 53.130 52.037 0.007 0.000 0.623 318 A CB -0.635 18.360 19.000 -0.007 0.000 0.818 318 A HN 0.451 nan 8.150 nan 0.000 0.443 319 L N -0.766 120.471 121.223 0.024 0.000 2.056 319 L HA -0.134 4.218 4.340 0.021 0.000 0.207 319 L C 2.574 179.501 176.870 0.095 0.000 1.078 319 L CA 0.962 55.837 54.840 0.060 0.000 0.749 319 L CB -0.480 41.601 42.059 0.037 0.000 0.901 319 L HN 0.375 nan 8.230 nan 0.000 0.433 320 L N -0.414 120.848 121.223 0.065 0.000 2.083 320 L HA -0.252 4.101 4.340 0.021 0.000 0.209 320 L C 2.169 179.090 176.870 0.084 0.000 1.083 320 L CA 1.110 55.993 54.840 0.072 0.000 0.752 320 L CB -0.590 41.500 42.059 0.051 0.000 0.899 320 L HN 0.291 nan 8.230 nan 0.000 0.433 321 D N 0.218 120.661 120.400 0.073 0.000 2.144 321 D HA -0.142 4.510 4.640 0.021 0.000 0.199 321 D C 2.146 178.507 176.300 0.102 0.000 0.984 321 D CA 1.427 55.471 54.000 0.073 0.000 0.834 321 D CB -0.044 40.788 40.800 0.052 0.000 0.955 321 D HN 0.299 nan 8.370 nan 0.000 0.465 322 A N 0.743 123.641 122.820 0.129 0.000 2.168 322 A HA -0.079 4.254 4.320 0.021 0.000 0.215 322 A C 0.923 178.707 177.584 0.334 0.000 1.152 322 A CA 0.319 52.474 52.037 0.196 0.000 0.716 322 A CB -0.142 18.943 19.000 0.142 0.000 0.794 322 A HN -0.043 nan 8.150 nan 0.000 0.465 323 E N 1.383 121.731 120.200 0.247 0.000 2.568 323 E HA 0.067 4.430 4.350 0.021 0.000 0.262 323 E C -2.078 174.600 176.600 0.129 0.000 0.961 323 E CA -1.202 55.298 56.400 0.166 0.000 0.945 323 E CB 0.254 30.014 29.700 0.100 0.000 0.924 323 E HN 0.382 nan 8.360 nan 0.000 0.467 324 P HA 0.251 nan 4.420 nan 0.000 0.274 324 P C -2.346 174.942 177.300 -0.020 0.000 1.246 324 P CA -1.123 62.011 63.100 0.055 0.000 0.795 324 P CB -0.134 31.576 31.700 0.017 0.000 1.006 325 P HA 0.347 nan 4.420 nan 0.000 0.276 325 P C -0.247 176.971 177.300 -0.138 0.000 1.252 325 P CA -0.315 62.714 63.100 -0.118 0.000 0.802 325 P CB 0.867 32.442 31.700 -0.208 0.000 1.035 326 I N 1.756 122.269 120.570 -0.096 0.000 2.312 326 I HA 0.158 4.341 4.170 0.021 0.000 0.291 326 I C 0.920 176.956 176.117 -0.136 0.000 1.031 326 I CA -0.525 60.703 61.300 -0.120 0.000 1.293 326 I CB 0.307 38.232 38.000 -0.125 0.000 1.403 326 I HN 0.126 nan 8.210 nan 0.000 0.484 327 L N 6.268 127.412 121.223 -0.131 0.000 2.479 327 L HA 0.346 4.698 4.340 0.021 0.000 0.249 327 L C -0.623 176.168 176.870 -0.131 0.000 1.178 327 L CA -0.530 54.271 54.840 -0.064 0.000 0.811 327 L CB 0.385 42.430 42.059 -0.022 0.000 1.187 327 L HN 0.378 nan 8.230 nan 0.000 0.480 328 Y N -0.836 119.459 120.300 -0.007 0.000 2.528 328 Y HA 0.343 4.906 4.550 0.023 0.000 0.335 328 Y C 0.450 176.357 175.900 0.013 0.000 1.093 328 Y CA -0.132 57.971 58.100 0.005 0.000 1.134 328 Y CB 2.159 40.622 38.460 0.005 0.000 1.253 328 Y HN 0.504 nan 8.280 nan 0.000 0.478 329 S N 0.402 116.210 115.700 0.181 0.000 2.747 329 S HA 0.261 4.744 4.470 0.021 0.000 0.300 329 S C -0.625 174.056 174.600 0.134 0.000 1.121 329 S CA -0.814 57.455 58.200 0.116 0.000 0.995 329 S CB 0.861 64.109 63.200 0.080 0.000 1.113 329 S HN 0.716 nan 8.310 nan 0.000 0.547 330 E N 0.370 120.632 120.200 0.103 0.000 2.812 330 E HA -0.134 4.229 4.350 0.021 0.000 0.276 330 E C 1.498 178.151 176.600 0.089 0.000 0.946 330 E CA 1.092 57.546 56.400 0.090 0.000 0.971 330 E CB -0.071 29.682 29.700 0.089 0.000 0.960 330 E HN 0.796 nan 8.360 nan 0.000 0.479 331 Y N 3.063 123.398 120.300 0.059 0.000 2.040 331 Y HA -0.219 4.344 4.550 0.021 0.000 0.275 331 Y C 1.123 177.049 175.900 0.044 0.000 1.171 331 Y CA 1.981 60.105 58.100 0.039 0.000 1.123 331 Y CB -0.188 38.281 38.460 0.016 0.000 0.963 331 Y HN 0.685 nan 8.280 nan 0.000 0.493 332 D N -2.118 118.304 120.400 0.037 0.000 2.570 332 D HA 0.482 5.135 4.640 0.021 0.000 0.244 332 D C -2.759 173.551 176.300 0.016 0.000 1.178 332 D CA -1.256 52.758 54.000 0.024 0.000 0.881 332 D CB 1.776 42.579 40.800 0.004 0.000 1.453 332 D HN 0.228 nan 8.370 nan 0.000 0.447 337 F N 1.090 121.042 119.950 0.003 0.000 2.471 337 F HA 0.475 5.016 4.527 0.025 0.000 0.353 337 F C 1.618 177.415 175.800 -0.005 0.000 1.113 337 F CA 0.279 58.279 58.000 -0.001 0.000 1.262 337 F CB 0.908 39.907 39.000 -0.002 0.000 1.146 337 F HN 0.291 nan 8.300 nan 0.000 0.578 338 S N 0.897 116.715 115.700 0.197 0.000 2.718 338 S HA 0.305 4.788 4.470 0.021 0.000 0.300 338 S C 0.959 175.614 174.600 0.091 0.000 1.117 338 S CA -0.555 57.707 58.200 0.104 0.000 1.002 338 S CB 1.546 64.784 63.200 0.063 0.000 1.092 338 S HN 0.766 nan 8.310 nan 0.000 0.542 339 E N 0.983 121.214 120.200 0.051 0.000 2.097 339 E HA -0.198 4.165 4.350 0.021 0.000 0.196 339 E C 1.954 178.575 176.600 0.035 0.000 1.000 339 E CA 1.590 58.010 56.400 0.033 0.000 0.804 339 E CB -0.647 29.064 29.700 0.019 0.000 0.740 339 E HN 0.793 nan 8.360 nan 0.000 0.454 340 A N 0.622 123.463 122.820 0.036 0.000 1.929 340 A HA -0.146 4.186 4.320 0.021 0.000 0.216 340 A C 2.365 179.981 177.584 0.053 0.000 1.176 340 A CA 1.789 53.846 52.037 0.034 0.000 0.628 340 A CB -0.644 18.369 19.000 0.023 0.000 0.816 340 A HN 0.465 nan 8.150 nan 0.000 0.444 341 S N -0.459 115.291 115.700 0.083 0.000 2.371 341 S HA -0.163 4.320 4.470 0.021 0.000 0.224 341 S C 2.073 176.751 174.600 0.129 0.000 1.029 341 S CA 1.506 59.779 58.200 0.122 0.000 0.978 341 S CB -0.585 62.709 63.200 0.156 0.000 0.833 341 S HN 0.559 nan 8.310 nan 0.000 0.466 342 M N 0.823 120.485 119.600 0.103 0.000 2.086 342 M HA -0.012 4.480 4.480 0.021 0.000 0.261 342 M C 2.011 178.269 176.300 -0.070 0.000 1.067 342 M CA 1.563 56.819 55.300 -0.075 0.000 1.116 342 M CB -0.303 32.178 32.600 -0.198 0.000 1.348 342 M HN 0.167 nan 8.290 nan 0.000 0.407 343 M N 0.184 119.777 119.600 -0.012 0.000 2.267 343 M HA -0.073 4.419 4.480 0.021 0.000 0.263 343 M C 2.203 178.524 176.300 0.035 0.000 1.063 343 M CA 1.594 56.901 55.300 0.012 0.000 1.090 343 M CB -2.011 30.613 32.600 0.041 0.000 1.392 343 M HN 0.537 nan 8.290 nan 0.000 0.422 344 G N 0.095 108.926 108.800 0.052 0.000 2.404 344 G HA2 -0.111 3.862 3.960 0.021 0.000 0.215 344 G HA3 -0.111 3.862 3.960 0.021 0.000 0.215 344 G C 1.682 176.633 174.900 0.084 0.000 1.174 344 G CA 0.286 45.445 45.100 0.097 0.000 0.780 344 G HN 0.401 nan 8.290 nan 0.000 0.537 345 L N 0.076 121.319 121.223 0.033 0.000 1.994 345 L HA -0.042 4.311 4.340 0.021 0.000 0.208 345 L C 2.960 179.785 176.870 -0.075 0.000 1.071 345 L CA 0.801 55.637 54.840 -0.007 0.000 0.745 345 L CB -0.629 41.422 42.059 -0.014 0.000 0.892 345 L HN 0.176 nan 8.230 nan 0.000 0.431 346 L N -0.981 120.150 121.223 -0.154 0.000 2.042 346 L HA -0.209 4.144 4.340 0.021 0.000 0.210 346 L C 2.630 179.461 176.870 -0.064 0.000 1.076 346 L CA 1.503 56.224 54.840 -0.198 0.000 0.749 346 L CB -0.993 40.880 42.059 -0.310 0.000 0.893 346 L HN 0.244 nan 8.230 nan 0.000 0.432 347 T N -0.639 113.914 114.554 -0.002 0.000 2.812 347 T HA -0.141 4.222 4.350 0.021 0.000 0.264 347 T C 1.863 176.498 174.700 -0.108 0.000 1.042 347 T CA 1.206 63.334 62.100 0.047 0.000 1.140 347 T CB -0.239 68.716 68.868 0.145 0.000 0.870 347 T HN 0.328 nan 8.240 nan 0.000 0.445 348 N N 1.052 119.675 118.700 -0.130 0.000 2.166 348 N HA -0.088 4.665 4.740 0.021 0.000 0.186 348 N C 1.996 177.337 175.510 -0.282 0.000 1.019 348 N CA 0.949 53.744 53.050 -0.426 0.000 0.856 348 N CB -0.296 38.122 38.487 -0.115 0.000 0.993 348 N HN 0.267 nan 8.380 nan 0.000 0.426 349 L N 1.544 122.692 121.223 -0.124 0.000 1.976 349 L HA -0.028 4.325 4.340 0.021 0.000 0.209 349 L C 2.485 179.331 176.870 -0.040 0.000 1.071 349 L CA 2.159 56.964 54.840 -0.059 0.000 0.746 349 L CB -1.256 40.790 42.059 -0.022 0.000 0.890 349 L HN 0.193 nan 8.230 nan 0.000 0.432 350 A N -1.004 121.808 122.820 -0.013 0.000 1.917 350 A HA -0.323 4.010 4.320 0.021 0.000 0.219 350 A C 2.223 179.794 177.584 -0.022 0.000 1.182 350 A CA 2.140 54.206 52.037 0.049 0.000 0.633 350 A CB -1.132 17.951 19.000 0.139 0.000 0.819 350 A HN 0.679 nan 8.150 nan 0.000 0.448 351 D N -0.964 119.353 120.400 -0.138 0.000 2.178 351 D HA -0.151 4.502 4.640 0.021 0.000 0.201 351 D C 2.180 178.401 176.300 -0.133 0.000 0.980 351 D CA 1.110 54.991 54.000 -0.198 0.000 0.842 351 D CB -0.051 40.495 40.800 -0.422 0.000 0.948 351 D HN 0.472 nan 8.370 nan 0.000 0.472 352 R N 0.143 120.582 120.500 -0.102 0.000 2.075 352 R HA -0.024 4.329 4.340 0.021 0.000 0.226 352 R C 2.383 178.744 176.300 0.101 0.000 1.114 352 R CA 0.801 56.899 56.100 -0.004 0.000 0.972 352 R CB 0.051 30.364 30.300 0.021 0.000 0.869 352 R HN 0.279 nan 8.270 nan 0.000 0.437 353 E N 0.794 121.050 120.200 0.094 0.000 2.118 353 E HA -0.209 4.154 4.350 0.021 0.000 0.195 353 E C 1.951 178.630 176.600 0.131 0.000 0.992 353 E CA 1.085 57.574 56.400 0.147 0.000 0.804 353 E CB -0.189 29.570 29.700 0.098 0.000 0.741 353 E HN 0.260 nan 8.360 nan 0.000 0.458 354 L N 0.698 121.960 121.223 0.064 0.000 2.127 354 L HA -0.205 4.148 4.340 0.021 0.000 0.211 354 L C 2.396 179.286 176.870 0.032 0.000 1.089 354 L CA 0.744 55.614 54.840 0.049 0.000 0.757 354 L CB -0.483 41.549 42.059 -0.044 0.000 0.899 354 L HN 0.032 nan 8.230 nan 0.000 0.434 355 V N -1.289 118.609 119.914 -0.026 0.000 2.358 355 V HA -0.276 3.857 4.120 0.021 0.000 0.246 355 V C 2.522 178.544 176.094 -0.120 0.000 1.047 355 V CA 1.592 63.832 62.300 -0.099 0.000 1.035 355 V CB -0.837 30.876 31.823 -0.183 0.000 0.658 355 V HN 0.457 nan 8.190 nan 0.000 0.452 356 H N -0.513 118.593 119.070 0.059 0.000 2.352 356 H HA -0.177 4.392 4.556 0.020 0.000 0.299 356 H C 2.281 177.687 175.328 0.130 0.000 1.097 356 H CA 2.247 58.343 56.048 0.081 0.000 1.311 356 H CB -0.231 29.565 29.762 0.057 0.000 1.377 356 H HN 0.390 nan 8.280 nan 0.000 0.504 357 M N 0.595 120.330 119.600 0.225 0.000 2.117 357 M HA -0.131 4.362 4.480 0.021 0.000 0.262 357 M C 2.079 178.550 176.300 0.284 0.000 1.065 357 M CA 1.428 56.888 55.300 0.266 0.000 1.114 357 M CB -0.126 32.589 32.600 0.192 0.000 1.361 357 M HN 0.101 nan 8.290 nan 0.000 0.408 358 I N 1.043 121.706 120.570 0.155 0.000 2.163 358 I HA -0.353 3.830 4.170 0.021 0.000 0.243 358 I C 1.864 178.031 176.117 0.082 0.000 1.085 358 I CA 1.283 62.644 61.300 0.101 0.000 1.347 358 I CB -0.974 37.067 38.000 0.069 0.000 1.044 358 I HN 0.388 nan 8.210 nan 0.000 0.408 359 N N 0.129 118.885 118.700 0.094 0.000 2.289 359 N HA -0.232 4.520 4.740 0.021 0.000 0.184 359 N C 1.503 177.084 175.510 0.118 0.000 1.016 359 N CA 1.320 54.422 53.050 0.087 0.000 0.872 359 N CB -0.417 38.124 38.487 0.089 0.000 0.973 359 N HN 0.596 nan 8.380 nan 0.000 0.433 360 W N 2.053 123.350 121.300 -0.005 0.000 2.418 360 W HA 0.100 4.771 4.660 0.018 0.000 0.292 360 W C 2.229 178.683 176.519 -0.108 0.000 1.213 360 W CA 1.492 58.821 57.345 -0.027 0.000 1.283 360 W CB -0.330 29.122 29.460 -0.013 0.000 1.119 360 W HN 0.019 nan 8.180 nan 0.000 0.542 361 A N 1.650 124.196 122.820 -0.456 0.000 1.933 361 A HA -0.223 4.110 4.320 0.021 0.000 0.218 361 A C 1.946 179.038 177.584 -0.820 0.000 1.175 361 A CA 1.987 53.370 52.037 -1.090 0.000 0.628 361 A CB -0.784 17.679 19.000 -0.895 0.000 0.814 361 A HN 0.463 nan 8.150 nan 0.000 0.444 362 K N -0.615 119.617 120.400 -0.280 0.000 2.515 362 K HA -0.028 4.304 4.320 0.021 0.000 0.196 362 K C 1.147 177.703 176.600 -0.072 0.000 1.038 362 K CA 0.539 56.828 56.287 0.004 0.000 0.967 362 K CB -0.039 32.510 32.500 0.082 0.000 0.780 362 K HN 0.345 nan 8.250 nan 0.000 0.483 363 R N 0.956 121.330 120.500 -0.209 0.000 2.312 363 R HA 0.132 4.485 4.340 0.021 0.000 0.205 363 R C 0.343 176.519 176.300 -0.206 0.000 0.904 363 R CA 0.023 56.032 56.100 -0.152 0.000 1.052 363 R CB 0.057 30.296 30.300 -0.103 0.000 1.014 363 R HN -0.054 nan 8.270 nan 0.000 0.503 364 V N 5.149 124.840 119.914 -0.372 0.000 2.485 364 V HA 0.063 4.196 4.120 0.021 0.000 0.287 364 V C -2.030 173.997 176.094 -0.111 0.000 1.022 364 V CA -1.251 60.853 62.300 -0.326 0.000 1.067 364 V CB 0.658 32.181 31.823 -0.500 0.000 0.967 364 V HN 0.009 nan 8.190 nan 0.000 0.479 365 P HA 0.183 nan 4.420 nan 0.000 0.262 365 P C 0.978 178.289 177.300 0.019 0.000 1.199 365 P CA 1.318 64.410 63.100 -0.013 0.000 0.763 365 P CB 0.448 32.137 31.700 -0.018 0.000 0.790 366 G N 2.796 111.638 108.800 0.070 0.000 2.217 366 G HA2 -0.381 3.592 3.960 0.021 0.000 0.246 366 G HA3 -0.381 3.592 3.960 0.021 0.000 0.246 366 G C 0.768 175.774 174.900 0.176 0.000 0.990 366 G CA 0.188 45.373 45.100 0.141 0.000 0.627 366 G HN 0.491 nan 8.290 nan 0.000 0.522 367 F N 1.317 121.257 119.950 -0.017 0.000 2.146 367 F HA 0.168 4.707 4.527 0.019 0.000 0.298 367 F C 2.488 178.288 175.800 -0.000 0.000 1.096 367 F CA 2.321 60.305 58.000 -0.027 0.000 1.275 367 F CB -0.269 38.661 39.000 -0.117 0.000 1.008 367 F HN 0.103 nan 8.300 nan 0.000 0.480 368 V N 0.631 120.573 119.914 0.046 0.000 2.913 368 V HA -0.220 3.913 4.120 0.021 0.000 0.260 368 V C 1.246 177.286 176.094 -0.090 0.000 1.098 368 V CA 2.074 64.350 62.300 -0.040 0.000 1.121 368 V CB -0.683 31.168 31.823 0.047 0.000 0.714 368 V HN 0.343 nan 8.190 nan 0.000 0.487 369 D N -0.160 120.205 120.400 -0.059 0.000 2.363 369 D HA 0.060 4.713 4.640 0.021 0.000 0.226 369 D C 0.661 176.864 176.300 -0.162 0.000 1.020 369 D CA 0.276 54.209 54.000 -0.112 0.000 0.892 369 D CB 0.083 40.789 40.800 -0.156 0.000 0.900 369 D HN 0.375 nan 8.370 nan 0.000 0.531 370 L N 0.933 122.053 121.223 -0.173 0.000 2.421 370 L HA 0.192 4.545 4.340 0.021 0.000 0.263 370 L C 1.234 177.993 176.870 -0.184 0.000 1.122 370 L CA -0.801 53.935 54.840 -0.174 0.000 0.804 370 L CB 0.709 42.645 42.059 -0.204 0.000 1.150 370 L HN -0.120 nan 8.230 nan 0.000 0.457 371 T N -1.509 112.956 114.554 -0.147 0.000 2.903 371 T HA 0.024 4.387 4.350 0.021 0.000 0.314 371 T C 1.154 175.799 174.700 -0.092 0.000 1.078 371 T CA -0.640 61.397 62.100 -0.105 0.000 1.114 371 T CB 0.677 69.499 68.868 -0.078 0.000 0.987 371 T HN 0.381 nan 8.240 nan 0.000 0.548 372 L N 1.124 122.319 121.223 -0.048 0.000 2.043 372 L HA -0.145 4.207 4.340 0.021 0.000 0.212 372 L C 2.576 179.474 176.870 0.046 0.000 1.075 372 L CA 1.938 56.770 54.840 -0.013 0.000 0.752 372 L CB -1.709 40.359 42.059 0.016 0.000 0.891 372 L HN 0.966 nan 8.230 nan 0.000 0.432 373 H N -0.769 118.280 119.070 -0.036 0.000 2.353 373 H HA -0.175 4.395 4.556 0.024 0.000 0.298 373 H C 1.381 176.744 175.328 0.058 0.000 1.103 373 H CA 1.815 57.862 56.048 -0.001 0.000 1.293 373 H CB 0.395 30.133 29.762 -0.040 0.000 1.372 373 H HN 0.392 nan 8.280 nan 0.000 0.501 374 D N 0.063 120.462 120.400 -0.001 0.000 2.234 374 D HA -0.078 4.575 4.640 0.021 0.000 0.205 374 D C 2.275 178.651 176.300 0.127 0.000 0.962 374 D CA 0.401 54.457 54.000 0.095 0.000 0.855 374 D CB -0.148 40.588 40.800 -0.106 0.000 0.951 374 D HN 0.529 nan 8.370 nan 0.000 0.500 375 Q N 0.345 120.114 119.800 -0.051 0.000 2.050 375 Q HA -0.097 4.255 4.340 0.021 0.000 0.202 375 Q C 2.322 178.442 176.000 0.199 0.000 0.980 375 Q CA 0.978 56.716 55.803 -0.108 0.000 0.840 375 Q CB 0.019 28.605 28.738 -0.254 0.000 0.898 375 Q HN 0.130 nan 8.270 nan 0.000 0.424 376 V N 0.171 120.166 119.914 0.136 0.000 2.343 376 V HA -0.285 3.848 4.120 0.021 0.000 0.247 376 V C 2.128 178.310 176.094 0.147 0.000 1.051 376 V CA 2.282 64.664 62.300 0.137 0.000 1.036 376 V CB -0.639 31.235 31.823 0.084 0.000 0.654 376 V HN 0.427 nan 8.190 nan 0.000 0.451 377 H N -0.092 118.993 119.070 0.026 0.000 2.321 377 H HA -0.100 4.470 4.556 0.024 0.000 0.300 377 H C 2.078 177.442 175.328 0.060 0.000 1.087 377 H CA 1.914 57.975 56.048 0.022 0.000 1.319 377 H CB -0.257 29.536 29.762 0.051 0.000 1.379 377 H HN 0.276 nan 8.280 nan 0.000 0.501 378 L N -0.301 120.974 121.223 0.087 0.000 1.989 378 L HA -0.222 4.131 4.340 0.021 0.000 0.211 378 L C 2.630 179.570 176.870 0.116 0.000 1.071 378 L CA 1.487 56.372 54.840 0.075 0.000 0.749 378 L CB -0.664 41.561 42.059 0.277 0.000 0.890 378 L HN 0.330 nan 8.230 nan 0.000 0.431 379 L N -0.418 120.931 121.223 0.210 0.000 1.989 379 L HA -0.248 4.105 4.340 0.021 0.000 0.211 379 L C 2.584 179.607 176.870 0.255 0.000 1.071 379 L CA 1.449 56.420 54.840 0.217 0.000 0.749 379 L CB -0.533 41.655 42.059 0.216 0.000 0.890 379 L HN 0.295 nan 8.230 nan 0.000 0.431 380 E N -0.774 119.547 120.200 0.201 0.000 2.130 380 E HA -0.264 4.099 4.350 0.021 0.000 0.196 380 E C 2.099 178.869 176.600 0.285 0.000 0.998 380 E CA 1.709 58.274 56.400 0.274 0.000 0.806 380 E CB -0.148 29.638 29.700 0.143 0.000 0.738 380 E HN 0.584 nan 8.360 nan 0.000 0.459 381 C N -0.533 118.755 119.300 -0.021 0.000 2.673 381 C HA 0.281 4.753 4.460 0.021 0.000 0.264 381 C C 2.161 177.153 174.990 0.003 0.000 1.304 381 C CA 0.219 59.170 59.018 -0.112 0.000 1.727 381 C CB -0.228 27.294 27.740 -0.365 0.000 1.932 381 C HN 0.399 nan 8.230 nan 0.000 0.563 382 A N 0.412 123.263 122.820 0.052 0.000 2.431 382 A HA 0.133 4.466 4.320 0.021 0.000 0.239 382 A C 1.794 179.369 177.584 -0.016 0.000 1.230 382 A CA -0.169 51.867 52.037 -0.001 0.000 0.928 382 A CB -0.549 18.474 19.000 0.037 0.000 1.006 382 A HN 0.797 nan 8.150 nan 0.000 0.520 383 W N -0.556 120.794 121.300 0.084 0.000 2.325 383 W HA -0.198 4.492 4.660 0.050 0.000 0.299 383 W C 0.979 177.521 176.519 0.037 0.000 1.215 383 W CA 1.316 58.700 57.345 0.065 0.000 1.244 383 W CB -0.893 28.611 29.460 0.073 0.000 1.140 383 W HN 0.303 nan 8.180 nan 0.000 0.523 384 L N 1.649 122.124 121.223 -1.247 0.000 2.492 384 L HA 0.058 4.411 4.340 0.021 0.000 0.223 384 L C 2.343 178.957 176.870 -0.426 0.000 1.132 384 L CA 1.556 55.784 54.840 -1.020 0.000 0.850 384 L CB -0.535 40.684 42.059 -1.400 0.000 0.966 384 L HN -0.071 nan 8.230 nan 0.000 0.454 385 E N -0.601 119.422 120.200 -0.294 0.000 2.112 385 E HA -0.103 4.260 4.350 0.021 0.000 0.190 385 E C 2.166 178.714 176.600 -0.088 0.000 0.979 385 E CA 1.115 57.426 56.400 -0.147 0.000 0.814 385 E CB -0.004 29.637 29.700 -0.098 0.000 0.762 385 E HN 0.520 nan 8.360 nan 0.000 0.460 386 I N 1.081 121.607 120.570 -0.072 0.000 2.252 386 I HA -0.266 3.917 4.170 0.021 0.000 0.245 386 I C 2.287 178.372 176.117 -0.054 0.000 1.102 386 I CA 0.944 62.202 61.300 -0.071 0.000 1.385 386 I CB -0.212 37.765 38.000 -0.038 0.000 1.064 386 I HN 0.113 nan 8.210 nan 0.000 0.414 387 L N -0.165 121.054 121.223 -0.007 0.000 2.042 387 L HA -0.249 4.104 4.340 0.021 0.000 0.210 387 L C 2.672 179.540 176.870 -0.003 0.000 1.076 387 L CA 1.608 56.463 54.840 0.025 0.000 0.749 387 L CB -0.437 41.681 42.059 0.100 0.000 0.893 387 L HN 0.275 nan 8.230 nan 0.000 0.432 388 M N -0.845 118.735 119.600 -0.034 0.000 2.175 388 M HA -0.231 4.261 4.480 0.021 0.000 0.264 388 M C 2.339 178.651 176.300 0.021 0.000 1.063 388 M CA 1.708 56.986 55.300 -0.037 0.000 1.119 388 M CB -0.250 32.314 32.600 -0.061 0.000 1.377 388 M HN 0.224 nan 8.290 nan 0.000 0.415 389 I N 0.058 120.663 120.570 0.058 0.000 2.226 389 I HA -0.192 3.991 4.170 0.021 0.000 0.245 389 I C 2.289 178.596 176.117 0.315 0.000 1.100 389 I CA 1.558 62.972 61.300 0.191 0.000 1.374 389 I CB -0.445 37.635 38.000 0.134 0.000 1.057 389 I HN 0.306 nan 8.210 nan 0.000 0.413 390 G N 1.003 109.936 108.800 0.221 0.000 2.476 390 G HA2 -0.334 3.639 3.960 0.021 0.000 0.218 390 G HA3 -0.334 3.639 3.960 0.021 0.000 0.218 390 G C 1.585 176.551 174.900 0.110 0.000 1.164 390 G CA 1.096 46.330 45.100 0.224 0.000 0.768 390 G HN 0.403 nan 8.290 nan 0.000 0.560 391 L N 0.647 121.866 121.223 -0.007 0.000 2.042 391 L HA -0.046 4.307 4.340 0.021 0.000 0.210 391 L C 2.916 179.695 176.870 -0.151 0.000 1.076 391 L CA 1.519 56.259 54.840 -0.166 0.000 0.749 391 L CB -0.508 41.371 42.059 -0.299 0.000 0.893 391 L HN 0.090 nan 8.230 nan 0.000 0.432 392 V N -0.954 118.945 119.914 -0.024 0.000 2.427 392 V HA -0.299 3.834 4.120 0.021 0.000 0.248 392 V C 2.128 178.308 176.094 0.143 0.000 1.051 392 V CA 2.027 64.349 62.300 0.036 0.000 1.048 392 V CB -0.774 31.119 31.823 0.116 0.000 0.666 392 V HN 0.741 nan 8.190 nan 0.000 0.456 393 W N 1.329 122.629 121.300 0.001 0.000 2.378 393 W HA -0.171 4.500 4.660 0.018 0.000 0.313 393 W C 2.528 178.921 176.519 -0.210 0.000 1.197 393 W CA 1.460 58.702 57.345 -0.172 0.000 1.304 393 W CB -0.150 28.944 29.460 -0.610 0.000 1.148 393 W HN 0.161 nan 8.180 nan 0.000 0.494 394 R N 0.206 120.519 120.500 -0.312 0.000 2.148 394 R HA -0.073 4.279 4.340 0.021 0.000 0.227 394 R C 2.142 178.260 176.300 -0.304 0.000 1.103 394 R CA 1.573 57.437 56.100 -0.393 0.000 0.983 394 R CB -0.520 29.632 30.300 -0.247 0.000 0.874 394 R HN 0.015 nan 8.270 nan 0.000 0.451 395 S N 0.818 116.374 115.700 -0.240 0.000 2.562 395 S HA 0.028 4.511 4.470 0.021 0.000 0.221 395 S C 1.616 176.155 174.600 -0.102 0.000 0.975 395 S CA 0.213 58.313 58.200 -0.166 0.000 0.918 395 S CB 0.062 63.133 63.200 -0.215 0.000 0.772 395 S HN 0.241 nan 8.310 nan 0.000 0.531 396 M N 1.403 120.887 119.600 -0.195 0.000 2.108 396 M HA -0.193 4.300 4.480 0.021 0.000 0.257 396 M C 0.422 176.615 176.300 -0.178 0.000 1.071 396 M CA 1.562 56.751 55.300 -0.184 0.000 1.093 396 M CB -0.176 32.237 32.600 -0.312 0.000 1.345 396 M HN 0.131 nan 8.290 nan 0.000 0.403 397 E N -1.076 118.990 120.200 -0.224 0.000 2.336 397 E HA 0.083 4.446 4.350 0.021 0.000 0.214 397 E C -0.808 175.508 176.600 -0.473 0.000 1.144 397 E CA 0.192 56.405 56.400 -0.312 0.000 1.294 397 E CB -0.214 29.267 29.700 -0.365 0.000 1.263 397 E HN 0.482 nan 8.360 nan 0.000 0.439 398 H N -0.474 118.515 119.070 -0.134 0.000 2.695 398 H HA 0.202 4.770 4.556 0.021 0.000 0.222 398 H C -2.514 172.761 175.328 -0.088 0.000 1.412 398 H CA -2.246 53.739 56.048 -0.105 0.000 1.347 398 H CB 0.270 29.962 29.762 -0.116 0.000 1.858 398 H HN 0.061 nan 8.280 nan 0.000 0.519 399 P HA -0.046 nan 4.420 nan 0.000 0.259 399 P C 1.277 178.580 177.300 0.005 0.000 1.155 399 P CA 1.721 64.812 63.100 -0.015 0.000 0.759 399 P CB 0.510 32.194 31.700 -0.028 0.000 0.753 400 G N 1.257 110.055 108.800 -0.002 0.000 2.162 400 G HA2 -0.219 3.754 3.960 0.021 0.000 0.260 400 G HA3 -0.219 3.754 3.960 0.021 0.000 0.260 400 G C -0.027 174.883 174.900 0.016 0.000 0.976 400 G CA 0.077 45.184 45.100 0.012 0.000 0.655 400 G HN 0.575 nan 8.290 nan 0.000 0.533 401 K N -0.404 119.992 120.400 -0.008 0.000 2.426 401 K HA 0.685 5.018 4.320 0.021 0.000 0.251 401 K C -0.427 176.087 176.600 -0.144 0.000 0.941 401 K CA -0.803 55.462 56.287 -0.037 0.000 0.808 401 K CB 2.149 34.634 32.500 -0.024 0.000 1.265 401 K HN 0.143 nan 8.250 nan 0.000 0.432 402 L N 2.677 123.760 121.223 -0.233 0.000 2.276 402 L HA 0.335 4.688 4.340 0.021 0.000 0.286 402 L C -0.181 176.441 176.870 -0.415 0.000 1.024 402 L CA -1.046 53.526 54.840 -0.447 0.000 0.826 402 L CB 1.012 42.608 42.059 -0.772 0.000 1.211 402 L HN 0.294 nan 8.230 nan 0.000 0.422 403 L N 3.613 124.590 121.223 -0.410 0.000 2.404 403 L HA 0.186 4.539 4.340 0.021 0.000 0.277 403 L C 0.470 177.156 176.870 -0.306 0.000 1.184 403 L CA 0.635 55.271 54.840 -0.341 0.000 1.013 403 L CB -0.189 41.635 42.059 -0.391 0.000 1.318 403 L HN 0.402 nan 8.230 nan 0.000 0.435 404 F N 2.711 122.540 119.950 -0.200 0.000 2.293 404 F HA 0.252 4.790 4.527 0.018 0.000 0.297 404 F C 1.378 177.079 175.800 -0.165 0.000 1.089 404 F CA 0.841 58.741 58.000 -0.166 0.000 1.377 404 F CB -0.038 38.876 39.000 -0.144 0.000 1.051 404 F HN 0.565 nan 8.300 nan 0.000 0.511 405 A N -1.409 121.400 122.820 -0.019 0.000 2.610 405 A HA 0.511 4.843 4.320 0.021 0.000 0.291 405 A C -2.122 175.330 177.584 -0.220 0.000 1.086 405 A CA -1.040 50.900 52.037 -0.161 0.000 0.677 405 A CB 0.304 19.239 19.000 -0.108 0.000 1.278 405 A HN -0.170 nan 8.150 nan 0.000 0.414 406 P HA -0.101 nan 4.420 nan 0.000 0.218 406 P C 0.640 177.900 177.300 -0.067 0.000 1.149 406 P CA 1.672 64.618 63.100 -0.257 0.000 0.817 406 P CB 0.026 31.517 31.700 -0.347 0.000 0.785 407 N N -0.776 117.926 118.700 0.004 0.000 2.251 407 N HA 0.095 4.848 4.740 0.021 0.000 0.217 407 N C -0.225 175.342 175.510 0.095 0.000 1.124 407 N CA -0.049 53.075 53.050 0.124 0.000 0.843 407 N CB -0.054 38.591 38.487 0.263 0.000 1.024 407 N HN 0.085 nan 8.380 nan 0.000 0.501 408 L N 0.773 122.024 121.223 0.046 0.000 2.492 408 L HA 0.440 4.793 4.340 0.021 0.000 0.259 408 L C -1.811 175.098 176.870 0.064 0.000 1.229 408 L CA -0.678 54.210 54.840 0.080 0.000 0.903 408 L CB 1.161 43.261 42.059 0.068 0.000 1.114 408 L HN 0.003 nan 8.230 nan 0.000 0.494 409 L N 4.354 125.606 121.223 0.047 0.000 2.283 409 L HA 0.597 4.950 4.340 0.021 0.000 0.281 409 L C -1.170 175.742 176.870 0.071 0.000 1.033 409 L CA -0.056 54.782 54.840 -0.003 0.000 0.848 409 L CB 0.934 42.954 42.059 -0.066 0.000 1.226 409 L HN 0.407 nan 8.230 nan 0.000 0.429 410 L N 3.623 124.911 121.223 0.107 0.000 2.331 410 L HA 0.597 4.950 4.340 0.021 0.000 0.275 410 L C -0.505 176.474 176.870 0.180 0.000 1.022 410 L CA -0.940 54.012 54.840 0.186 0.000 0.812 410 L CB 1.795 44.044 42.059 0.318 0.000 1.257 410 L HN 0.569 nan 8.230 nan 0.000 0.435 411 D N 0.103 120.634 120.400 0.219 0.000 2.467 411 D HA 0.245 4.897 4.640 0.021 0.000 0.245 411 D C 0.770 177.239 176.300 0.280 0.000 1.038 411 D CA -0.929 53.187 54.000 0.193 0.000 1.038 411 D CB 1.011 41.880 40.800 0.115 0.000 1.278 411 D HN 0.414 nan 8.370 nan 0.000 0.564 412 R N 0.127 120.759 120.500 0.220 0.000 2.134 412 R HA -0.227 4.126 4.340 0.021 0.000 0.248 412 R C 1.184 177.510 176.300 0.043 0.000 1.143 412 R CA 2.095 58.303 56.100 0.181 0.000 0.957 412 R CB -0.405 29.961 30.300 0.110 0.000 0.867 412 R HN 0.513 nan 8.270 nan 0.000 0.441 413 N N 0.312 119.035 118.700 0.038 0.000 2.309 413 N HA -0.166 4.586 4.740 0.021 0.000 0.182 413 N C 1.508 177.003 175.510 -0.025 0.000 1.018 413 N CA 1.349 54.399 53.050 0.000 0.000 0.876 413 N CB -0.094 38.407 38.487 0.023 0.000 0.972 413 N HN 0.552 nan 8.380 nan 0.000 0.434 414 Q N 0.233 120.037 119.800 0.006 0.000 2.378 414 Q HA 0.052 4.405 4.340 0.021 0.000 0.205 414 Q C 2.173 178.045 176.000 -0.214 0.000 0.954 414 Q CA 0.724 56.523 55.803 -0.006 0.000 0.901 414 Q CB -0.058 28.739 28.738 0.100 0.000 0.981 414 Q HN 0.361 nan 8.270 nan 0.000 0.483 415 G N 1.811 110.316 108.800 -0.492 0.000 2.422 415 G HA2 -0.231 3.742 3.960 0.021 0.000 0.218 415 G HA3 -0.231 3.742 3.960 0.021 0.000 0.218 415 G C 1.208 175.802 174.900 -0.511 0.000 1.140 415 G CA 0.334 44.778 45.100 -1.094 0.000 0.775 415 G HN 0.218 nan 8.290 nan 0.000 0.545 416 K N -0.257 119.978 120.400 -0.274 0.000 2.504 416 K HA 0.034 4.367 4.320 0.021 0.000 0.195 416 K C 1.952 178.494 176.600 -0.097 0.000 1.036 416 K CA 0.235 56.433 56.287 -0.148 0.000 0.984 416 K CB -0.160 32.290 32.500 -0.084 0.000 0.788 416 K HN 0.279 nan 8.250 nan 0.000 0.488 417 C N 0.913 120.156 119.300 -0.095 0.000 2.456 417 C HA 0.046 4.519 4.460 0.021 0.000 0.279 417 C C 0.957 175.927 174.990 -0.032 0.000 1.427 417 C CA -0.089 58.909 59.018 -0.034 0.000 1.778 417 C CB -0.373 27.376 27.740 0.015 0.000 1.842 417 C HN 0.050 nan 8.230 nan 0.000 0.531 418 V N 1.281 121.156 119.914 -0.064 0.000 2.448 418 V HA 0.228 4.361 4.120 0.021 0.000 0.295 418 V C 0.050 176.159 176.094 0.026 0.000 1.025 418 V CA -0.709 61.588 62.300 -0.006 0.000 0.859 418 V CB 1.527 33.360 31.823 0.016 0.000 0.988 418 V HN 0.347 nan 8.190 nan 0.000 0.431 419 E N 3.389 123.621 120.200 0.053 0.000 2.529 419 E HA 0.190 4.553 4.350 0.021 0.000 0.259 419 E C 1.311 178.008 176.600 0.161 0.000 0.966 419 E CA 1.005 57.442 56.400 0.061 0.000 0.937 419 E CB 0.373 30.090 29.700 0.029 0.000 0.923 419 E HN 1.119 nan 8.360 nan 0.000 0.468 420 G N 4.088 112.954 108.800 0.109 0.000 2.196 420 G HA2 -0.362 3.611 3.960 0.021 0.000 0.268 420 G HA3 -0.362 3.611 3.960 0.021 0.000 0.268 420 G C 0.634 175.563 174.900 0.047 0.000 0.975 420 G CA 0.819 46.007 45.100 0.147 0.000 0.648 420 G HN 0.640 nan 8.290 nan 0.000 0.538 421 M N 0.566 120.126 119.600 -0.066 0.000 2.388 421 M HA 0.203 4.696 4.480 0.021 0.000 0.265 421 M C 2.519 178.679 176.300 -0.234 0.000 1.088 421 M CA 1.920 57.057 55.300 -0.272 0.000 1.134 421 M CB 0.013 32.434 32.600 -0.297 0.000 1.384 421 M HN 0.433 nan 8.290 nan 0.000 0.447 422 V N -0.517 119.271 119.914 -0.211 0.000 2.282 422 V HA -0.272 3.860 4.120 0.021 0.000 0.249 422 V C 1.913 177.998 176.094 -0.014 0.000 1.057 422 V CA 2.205 64.409 62.300 -0.161 0.000 1.032 422 V CB -1.685 30.080 31.823 -0.096 0.000 0.645 422 V HN 0.433 nan 8.190 nan 0.000 0.447 423 E N 1.049 121.247 120.200 -0.004 0.000 2.038 423 E HA -0.161 4.202 4.350 0.021 0.000 0.195 423 E C 2.068 178.705 176.600 0.061 0.000 1.000 423 E CA 1.925 58.344 56.400 0.032 0.000 0.803 423 E CB -0.569 29.146 29.700 0.024 0.000 0.750 423 E HN 0.614 nan 8.360 nan 0.000 0.448 424 I N 0.004 120.600 120.570 0.044 0.000 2.226 424 I HA -0.255 3.928 4.170 0.021 0.000 0.245 424 I C 1.892 178.121 176.117 0.186 0.000 1.100 424 I CA 0.876 62.216 61.300 0.067 0.000 1.374 424 I CB -0.245 37.751 38.000 -0.007 0.000 1.057 424 I HN 0.029 nan 8.210 nan 0.000 0.413 425 F N 1.400 121.331 119.950 -0.032 0.000 2.095 425 F HA -0.267 4.269 4.527 0.016 0.000 0.298 425 F C 2.385 178.177 175.800 -0.013 0.000 1.104 425 F CA 1.484 59.477 58.000 -0.012 0.000 1.232 425 F CB -0.931 38.070 39.000 0.002 0.000 0.987 425 F HN 0.133 nan 8.300 nan 0.000 0.475 426 D N -0.280 120.244 120.400 0.206 0.000 2.133 426 D HA -0.220 4.433 4.640 0.021 0.000 0.195 426 D C 2.380 178.733 176.300 0.088 0.000 0.997 426 D CA 1.475 55.542 54.000 0.112 0.000 0.840 426 D CB -0.367 40.485 40.800 0.087 0.000 0.947 426 D HN 0.283 nan 8.370 nan 0.000 0.452 427 M N -0.284 119.382 119.600 0.109 0.000 2.254 427 M HA -0.060 4.433 4.480 0.021 0.000 0.265 427 M C 2.259 178.621 176.300 0.104 0.000 1.066 427 M CA 0.730 56.132 55.300 0.169 0.000 1.123 427 M CB -0.060 32.652 32.600 0.187 0.000 1.388 427 M HN -0.024 nan 8.290 nan 0.000 0.425 428 L N -0.122 121.114 121.223 0.020 0.000 2.093 428 L HA -0.171 4.182 4.340 0.021 0.000 0.208 428 L C 2.243 179.046 176.870 -0.112 0.000 1.085 428 L CA 1.006 55.802 54.840 -0.074 0.000 0.755 428 L CB -0.579 41.376 42.059 -0.175 0.000 0.904 428 L HN 0.293 nan 8.230 nan 0.000 0.435 429 L N -0.590 120.585 121.223 -0.081 0.000 2.156 429 L HA -0.116 4.237 4.340 0.021 0.000 0.208 429 L C 2.852 179.669 176.870 -0.088 0.000 1.095 429 L CA 0.903 55.693 54.840 -0.084 0.000 0.770 429 L CB -0.684 41.355 42.059 -0.034 0.000 0.914 429 L HN 0.216 nan 8.230 nan 0.000 0.439 430 A N -0.112 122.662 122.820 -0.077 0.000 1.902 430 A HA -0.191 4.142 4.320 0.021 0.000 0.217 430 A C 2.373 179.830 177.584 -0.212 0.000 1.181 430 A CA 2.313 54.278 52.037 -0.120 0.000 0.623 430 A CB -0.909 18.027 19.000 -0.106 0.000 0.818 430 A HN 0.394 nan 8.150 nan 0.000 0.443 431 T N -0.625 113.774 114.554 -0.260 0.000 2.746 431 T HA -0.121 4.242 4.350 0.021 0.000 0.267 431 T C 2.226 176.657 174.700 -0.447 0.000 1.039 431 T CA 1.509 63.347 62.100 -0.437 0.000 1.142 431 T CB -0.377 68.263 68.868 -0.380 0.000 0.866 431 T HN 0.438 nan 8.240 nan 0.000 0.444 432 S N 1.424 116.980 115.700 -0.242 0.000 2.351 432 S HA -0.164 4.319 4.470 0.021 0.000 0.220 432 S C 2.419 176.975 174.600 -0.073 0.000 1.035 432 S CA 1.845 59.973 58.200 -0.119 0.000 1.031 432 S CB -0.540 62.602 63.200 -0.097 0.000 0.928 432 S HN 0.688 nan 8.310 nan 0.000 0.433 433 S N 1.551 117.199 115.700 -0.086 0.000 2.382 433 S HA -0.128 4.354 4.470 0.021 0.000 0.228 433 S C 1.814 176.390 174.600 -0.040 0.000 1.027 433 S CA 1.283 59.453 58.200 -0.050 0.000 0.991 433 S CB -0.580 62.589 63.200 -0.051 0.000 0.823 433 S HN 0.463 nan 8.310 nan 0.000 0.469 434 R N 1.361 121.795 120.500 -0.110 0.000 2.091 434 R HA -0.025 4.328 4.340 0.021 0.000 0.238 434 R C 1.630 177.974 176.300 0.074 0.000 1.136 434 R CA 1.547 57.597 56.100 -0.082 0.000 0.959 434 R CB -1.100 29.081 30.300 -0.197 0.000 0.856 434 R HN 0.397 nan 8.270 nan 0.000 0.437 435 F N 0.360 120.316 119.950 0.010 0.000 2.365 435 F HA 0.073 4.614 4.527 0.023 0.000 0.300 435 F C 2.331 178.152 175.800 0.035 0.000 1.090 435 F CA 0.993 59.024 58.000 0.052 0.000 1.408 435 F CB -0.690 38.377 39.000 0.112 0.000 1.060 435 F HN 0.113 nan 8.300 nan 0.000 0.534 436 R N 0.046 120.648 120.500 0.170 0.000 2.062 436 R HA -0.139 4.214 4.340 0.021 0.000 0.231 436 R C 2.293 178.629 176.300 0.060 0.000 1.136 436 R CA 1.362 57.505 56.100 0.072 0.000 0.948 436 R CB -0.204 30.103 30.300 0.012 0.000 0.845 436 R HN 0.145 nan 8.270 nan 0.000 0.430 437 M N -0.034 119.597 119.600 0.052 0.000 2.089 437 M HA -0.269 4.224 4.480 0.021 0.000 0.257 437 M C 2.130 178.461 176.300 0.052 0.000 1.071 437 M CA 1.935 57.258 55.300 0.037 0.000 1.096 437 M CB -0.265 32.351 32.600 0.026 0.000 1.330 437 M HN 0.269 nan 8.290 nan 0.000 0.403 438 M N -0.737 118.916 119.600 0.089 0.000 2.595 438 M HA 0.042 4.535 4.480 0.021 0.000 0.248 438 M C 0.326 176.667 176.300 0.068 0.000 1.119 438 M CA 0.169 55.517 55.300 0.081 0.000 1.079 438 M CB -0.484 32.184 32.600 0.114 0.000 1.472 438 M HN 0.308 nan 8.290 nan 0.000 0.501 439 N N 1.958 120.702 118.700 0.073 0.000 2.756 439 N HA -0.149 4.604 4.740 0.021 0.000 0.248 439 N C -0.761 174.796 175.510 0.078 0.000 1.062 439 N CA 0.138 53.224 53.050 0.061 0.000 0.696 439 N CB -1.188 37.321 38.487 0.036 0.000 0.946 439 N HN 0.294 nan 8.380 nan 0.000 0.548 440 L N 0.519 121.804 121.223 0.104 0.000 2.554 440 L HA 0.068 4.421 4.340 0.021 0.000 0.293 440 L C 0.521 177.493 176.870 0.169 0.000 1.252 440 L CA 1.080 55.962 54.840 0.071 0.000 0.862 440 L CB 0.472 42.498 42.059 -0.055 0.000 1.113 440 L HN 0.227 nan 8.230 nan 0.000 0.510 441 Q N 2.918 122.765 119.800 0.078 0.000 2.345 441 Q HA 0.327 4.680 4.340 0.021 0.000 0.268 441 Q C 0.969 176.950 176.000 -0.032 0.000 1.054 441 Q CA 0.092 55.956 55.803 0.101 0.000 0.835 441 Q CB 1.541 30.305 28.738 0.044 0.000 1.339 441 Q HN 0.888 nan 8.270 nan 0.000 0.447 442 G N 1.719 110.540 108.800 0.036 0.000 2.556 442 G HA2 -0.339 3.634 3.960 0.021 0.000 0.220 442 G HA3 -0.339 3.634 3.960 0.021 0.000 0.220 442 G C 0.950 175.779 174.900 -0.120 0.000 1.156 442 G CA 1.254 46.271 45.100 -0.138 0.000 0.766 442 G HN 0.570 nan 8.290 nan 0.000 0.583 443 E N 0.357 120.529 120.200 -0.046 0.000 2.150 443 E HA 0.011 4.374 4.350 0.021 0.000 0.193 443 E C 2.475 179.031 176.600 -0.074 0.000 0.985 443 E CA 1.131 57.509 56.400 -0.037 0.000 0.814 443 E CB -0.060 29.638 29.700 -0.003 0.000 0.752 443 E HN 0.657 nan 8.360 nan 0.000 0.466 444 E N -0.342 119.800 120.200 -0.098 0.000 2.076 444 E HA -0.106 4.257 4.350 0.021 0.000 0.190 444 E C 1.722 178.194 176.600 -0.212 0.000 0.979 444 E CA 0.559 56.884 56.400 -0.124 0.000 0.807 444 E CB -0.202 29.432 29.700 -0.109 0.000 0.761 444 E HN 0.215 nan 8.360 nan 0.000 0.454 445 F N 1.736 121.415 119.950 -0.450 0.000 2.063 445 F HA -0.290 4.249 4.527 0.020 0.000 0.298 445 F C 2.112 177.663 175.800 -0.416 0.000 1.109 445 F CA 1.346 58.984 58.000 -0.603 0.000 1.212 445 F CB -0.475 37.789 39.000 -1.227 0.000 0.973 445 F HN -0.201 nan 8.300 nan 0.000 0.480 446 V N -0.536 119.104 119.914 -0.458 0.000 2.453 446 V HA -0.372 3.761 4.120 0.021 0.000 0.252 446 V C 2.646 178.579 176.094 -0.267 0.000 1.068 446 V CA 1.843 63.921 62.300 -0.371 0.000 1.070 446 V CB -1.018 30.754 31.823 -0.084 0.000 0.664 446 V HN 0.682 nan 8.190 nan 0.000 0.461 447 C N -0.776 118.389 119.300 -0.224 0.000 2.476 447 C HA -0.037 4.436 4.460 0.021 0.000 0.278 447 C C 2.551 177.447 174.990 -0.156 0.000 1.274 447 C CA 0.714 59.648 59.018 -0.139 0.000 1.713 447 C CB -0.862 26.815 27.740 -0.105 0.000 2.039 447 C HN 0.532 nan 8.230 nan 0.000 0.484 448 L N 0.695 121.769 121.223 -0.248 0.000 2.017 448 L HA -0.170 4.183 4.340 0.021 0.000 0.208 448 L C 2.601 179.341 176.870 -0.216 0.000 1.073 448 L CA 1.622 56.335 54.840 -0.212 0.000 0.745 448 L CB -0.716 41.198 42.059 -0.243 0.000 0.894 448 L HN 0.350 nan 8.230 nan 0.000 0.432 449 K N -0.300 119.864 120.400 -0.393 0.000 2.063 449 K HA -0.185 4.148 4.320 0.021 0.000 0.208 449 K C 2.336 178.947 176.600 0.019 0.000 1.048 449 K CA 1.641 57.748 56.287 -0.300 0.000 0.928 449 K CB -0.015 32.105 32.500 -0.633 0.000 0.713 449 K HN 0.088 nan 8.250 nan 0.000 0.442 450 S N 0.573 116.315 115.700 0.070 0.000 2.368 450 S HA -0.066 4.416 4.470 0.021 0.000 0.224 450 S C 1.802 176.422 174.600 0.034 0.000 1.029 450 S CA 1.121 59.385 58.200 0.108 0.000 0.988 450 S CB -0.148 63.068 63.200 0.027 0.000 0.838 450 S HN 0.252 nan 8.310 nan 0.000 0.462 451 I N 1.154 121.720 120.570 -0.006 0.000 2.179 451 I HA -0.190 3.993 4.170 0.021 0.000 0.242 451 I C 1.961 178.083 176.117 0.008 0.000 1.088 451 I CA 1.140 62.438 61.300 -0.004 0.000 1.357 451 I CB -0.382 37.609 38.000 -0.015 0.000 1.051 451 I HN 0.263 nan 8.210 nan 0.000 0.409 452 I N 0.102 120.673 120.570 0.003 0.000 2.151 452 I HA -0.336 3.847 4.170 0.021 0.000 0.243 452 I C 2.538 178.676 176.117 0.035 0.000 1.080 452 I CA 1.253 62.559 61.300 0.010 0.000 1.339 452 I CB -0.442 37.554 38.000 -0.006 0.000 1.039 452 I HN 0.245 nan 8.210 nan 0.000 0.409 453 L N 0.801 122.077 121.223 0.088 0.000 1.990 453 L HA -0.229 4.124 4.340 0.021 0.000 0.213 453 L C 2.251 179.154 176.870 0.055 0.000 1.072 453 L CA 2.009 56.902 54.840 0.089 0.000 0.755 453 L CB -0.552 41.540 42.059 0.054 0.000 0.889 453 L HN 0.168 nan 8.230 nan 0.000 0.432 454 L N -0.887 120.362 121.223 0.043 0.000 2.313 454 L HA -0.106 4.247 4.340 0.021 0.000 0.214 454 L C 2.286 179.152 176.870 -0.006 0.000 1.119 454 L CA 1.014 55.875 54.840 0.035 0.000 0.809 454 L CB -0.532 41.541 42.059 0.024 0.000 0.933 454 L HN 0.501 nan 8.230 nan 0.000 0.449 455 N N -0.616 118.079 118.700 -0.008 0.000 2.368 455 N HA -0.089 4.663 4.740 0.021 0.000 0.178 455 N C 1.763 177.243 175.510 -0.051 0.000 1.021 455 N CA 0.739 53.779 53.050 -0.016 0.000 0.875 455 N CB 0.337 38.829 38.487 0.008 0.000 1.020 455 N HN 0.115 nan 8.380 nan 0.000 0.433 456 S N -0.467 115.195 115.700 -0.063 0.000 2.440 456 S HA -0.061 4.422 4.470 0.021 0.000 0.238 456 S C 1.443 175.948 174.600 -0.158 0.000 1.010 456 S CA 1.200 59.346 58.200 -0.090 0.000 0.972 456 S CB -0.063 63.089 63.200 -0.080 0.000 0.774 456 S HN 0.544 nan 8.310 nan 0.000 0.501 457 G N -0.269 108.389 108.800 -0.236 0.000 3.695 457 G HA2 0.267 4.240 3.960 0.021 0.000 0.277 457 G HA3 0.267 4.240 3.960 0.021 0.000 0.277 457 G C 0.723 175.291 174.900 -0.552 0.000 1.001 457 G CA -0.068 44.806 45.100 -0.377 0.000 0.837 457 G HN 0.324 nan 8.290 nan 0.000 0.492 458 V N -0.148 119.510 119.914 -0.428 0.000 2.871 458 V HA 0.136 4.269 4.120 0.021 0.000 0.256 458 V C 1.824 177.795 176.094 -0.204 0.000 1.082 458 V CA 1.891 63.911 62.300 -0.467 0.000 1.105 458 V CB -0.425 31.280 31.823 -0.197 0.000 0.713 458 V HN 0.550 nan 8.190 nan 0.000 0.473 459 Y N -0.290 119.943 120.300 -0.111 0.000 2.811 459 Y HA 0.504 5.066 4.550 0.021 0.000 0.330 459 Y C 1.487 177.379 175.900 -0.014 0.000 1.081 459 Y CA 0.515 58.608 58.100 -0.011 0.000 1.408 459 Y CB -0.388 38.082 38.460 0.016 0.000 1.235 459 Y HN 0.517 nan 8.280 nan 0.000 0.529 460 T N -5.676 108.859 114.554 -0.031 0.000 3.191 460 T HA 0.223 4.586 4.350 0.021 0.000 0.285 460 T C 0.103 174.849 174.700 0.076 0.000 0.887 460 T CA -0.158 61.974 62.100 0.053 0.000 0.881 460 T CB -0.696 68.239 68.868 0.112 0.000 1.217 460 T HN 0.115 nan 8.240 nan 0.000 0.591 466 L N 0.394 121.599 121.223 -0.032 0.000 2.416 466 L HA 0.789 5.141 4.340 0.021 0.000 0.216 466 L C 2.657 179.504 176.870 -0.039 0.000 1.098 466 L CA 1.743 56.566 54.840 -0.028 0.000 0.840 466 L CB -1.626 40.417 42.059 -0.026 0.000 0.981 466 L HN 0.476 nan 8.230 nan 0.000 0.462 467 K N -1.409 118.956 120.400 -0.058 0.000 2.334 467 K HA 0.176 4.509 4.320 0.021 0.000 0.195 467 K C 2.183 178.717 176.600 -0.109 0.000 1.045 467 K CA 1.199 57.439 56.287 -0.080 0.000 1.004 467 K CB -0.599 31.847 32.500 -0.091 0.000 0.837 467 K HN 0.559 nan 8.250 nan 0.000 0.510 468 S N 0.191 115.826 115.700 -0.108 0.000 2.461 468 S HA 0.077 4.560 4.470 0.021 0.000 0.228 468 S C 2.289 176.853 174.600 -0.061 0.000 1.005 468 S CA 1.125 59.236 58.200 -0.148 0.000 0.942 468 S CB -0.055 63.080 63.200 -0.108 0.000 0.776 468 S HN 0.651 nan 8.310 nan 0.000 0.514 469 L N 1.236 122.448 121.223 -0.020 0.000 2.509 469 L HA 0.351 4.703 4.340 0.021 0.000 0.222 469 L C 2.088 178.971 176.870 0.022 0.000 1.123 469 L CA 1.513 56.367 54.840 0.022 0.000 0.856 469 L CB -1.096 40.977 42.059 0.023 0.000 0.985 469 L HN 0.540 nan 8.230 nan 0.000 0.456 470 E N -1.424 118.771 120.200 -0.008 0.000 2.216 470 E HA -0.121 4.241 4.350 0.021 0.000 0.192 470 E C 1.825 178.428 176.600 0.005 0.000 0.973 470 E CA 0.553 56.951 56.400 -0.004 0.000 0.851 470 E CB 0.148 29.829 29.700 -0.032 0.000 0.804 470 E HN 0.682 nan 8.360 nan 0.000 0.477 471 E N 1.319 121.494 120.200 -0.042 0.000 2.076 471 E HA -0.095 4.268 4.350 0.021 0.000 0.190 471 E C 2.000 178.615 176.600 0.025 0.000 0.979 471 E CA 0.635 57.007 56.400 -0.046 0.000 0.807 471 E CB 0.018 29.583 29.700 -0.224 0.000 0.761 471 E HN 0.247 nan 8.360 nan 0.000 0.454 472 K N 0.902 121.321 120.400 0.032 0.000 2.032 472 K HA -0.165 4.168 4.320 0.021 0.000 0.209 472 K C 1.790 178.382 176.600 -0.013 0.000 1.048 472 K CA 1.432 57.741 56.287 0.036 0.000 0.927 472 K CB -0.102 32.476 32.500 0.131 0.000 0.712 472 K HN 0.088 nan 8.250 nan 0.000 0.441 473 D N -0.057 120.409 120.400 0.110 0.000 2.104 473 D HA -0.180 4.472 4.640 0.021 0.000 0.194 473 D C 1.964 178.334 176.300 0.118 0.000 0.994 473 D CA 1.372 55.466 54.000 0.156 0.000 0.830 473 D CB -0.447 40.428 40.800 0.126 0.000 0.959 473 D HN 0.312 nan 8.370 nan 0.000 0.452 474 H N 0.889 119.967 119.070 0.014 0.000 2.352 474 H HA -0.059 4.510 4.556 0.022 0.000 0.299 474 H C 2.189 177.516 175.328 -0.001 0.000 1.097 474 H CA 1.376 57.425 56.048 0.003 0.000 1.311 474 H CB -0.424 29.325 29.762 -0.021 0.000 1.377 474 H HN 0.093 nan 8.280 nan 0.000 0.504 475 I N -0.280 120.206 120.570 -0.141 0.000 2.286 475 I HA -0.296 3.887 4.170 0.021 0.000 0.248 475 I C 2.209 178.223 176.117 -0.172 0.000 1.115 475 I CA 1.205 62.391 61.300 -0.190 0.000 1.392 475 I CB -0.384 37.542 38.000 -0.122 0.000 1.065 475 I HN 0.427 nan 8.210 nan 0.000 0.418 476 H N 0.493 119.550 119.070 -0.020 0.000 2.387 476 H HA -0.115 4.452 4.556 0.019 0.000 0.299 476 H C 2.373 177.674 175.328 -0.044 0.000 1.090 476 H CA 1.292 57.331 56.048 -0.015 0.000 1.332 476 H CB -0.203 29.566 29.762 0.012 0.000 1.386 476 H HN 0.155 nan 8.280 nan 0.000 0.516 477 R N 0.266 120.787 120.500 0.034 0.000 2.092 477 R HA -0.068 4.285 4.340 0.021 0.000 0.231 477 R C 2.446 178.703 176.300 -0.072 0.000 1.119 477 R CA 0.695 56.785 56.100 -0.018 0.000 0.970 477 R CB -0.403 29.887 30.300 -0.016 0.000 0.864 477 R HN 0.091 nan 8.270 nan 0.000 0.440 478 V N 0.470 120.289 119.914 -0.158 0.000 2.515 478 V HA -0.177 3.956 4.120 0.021 0.000 0.250 478 V C 2.167 178.232 176.094 -0.047 0.000 1.058 478 V CA 1.387 63.614 62.300 -0.121 0.000 1.064 478 V CB -0.449 31.276 31.823 -0.163 0.000 0.675 478 V HN 0.273 nan 8.190 nan 0.000 0.461 479 L N -0.143 121.071 121.223 -0.014 0.000 2.046 479 L HA -0.175 4.178 4.340 0.021 0.000 0.208 479 L C 2.408 179.290 176.870 0.021 0.000 1.077 479 L CA 1.566 56.420 54.840 0.023 0.000 0.747 479 L CB -0.608 41.501 42.059 0.084 0.000 0.896 479 L HN 0.336 nan 8.230 nan 0.000 0.432 480 D N -0.089 120.324 120.400 0.022 0.000 2.097 480 D HA -0.206 4.447 4.640 0.021 0.000 0.195 480 D C 2.121 178.425 176.300 0.006 0.000 0.989 480 D CA 1.174 55.183 54.000 0.015 0.000 0.827 480 D CB -0.012 40.797 40.800 0.016 0.000 0.966 480 D HN 0.036 nan 8.370 nan 0.000 0.456 481 K N 0.394 120.791 120.400 -0.004 0.000 2.057 481 K HA -0.042 4.291 4.320 0.021 0.000 0.207 481 K C 2.108 178.701 176.600 -0.011 0.000 1.049 481 K CA 0.700 56.981 56.287 -0.010 0.000 0.931 481 K CB -0.286 32.202 32.500 -0.020 0.000 0.714 481 K HN 0.118 nan 8.250 nan 0.000 0.440 482 I N 0.030 120.592 120.570 -0.014 0.000 2.179 482 I HA -0.306 3.877 4.170 0.021 0.000 0.242 482 I C 1.964 178.079 176.117 -0.004 0.000 1.088 482 I CA 1.548 62.840 61.300 -0.015 0.000 1.357 482 I CB -0.549 37.440 38.000 -0.019 0.000 1.051 482 I HN 0.195 nan 8.210 nan 0.000 0.409 483 T N 0.308 114.865 114.554 0.005 0.000 2.720 483 T HA -0.178 4.184 4.350 0.021 0.000 0.268 483 T C 1.465 176.181 174.700 0.027 0.000 1.037 483 T CA 1.699 63.808 62.100 0.016 0.000 1.144 483 T CB -0.361 68.519 68.868 0.019 0.000 0.864 483 T HN 0.344 nan 8.240 nan 0.000 0.444 484 D N 1.116 121.531 120.400 0.026 0.000 2.117 484 D HA -0.071 4.581 4.640 0.021 0.000 0.197 484 D C 2.341 178.678 176.300 0.061 0.000 0.987 484 D CA 1.275 55.301 54.000 0.043 0.000 0.829 484 D CB -0.917 39.902 40.800 0.031 0.000 0.961 484 D HN 0.343 nan 8.370 nan 0.000 0.460 485 T N 1.418 115.989 114.554 0.027 0.000 2.665 485 T HA -0.154 4.209 4.350 0.021 0.000 0.268 485 T C 2.243 176.981 174.700 0.063 0.000 1.035 485 T CA 0.742 62.858 62.100 0.027 0.000 1.151 485 T CB -0.436 68.423 68.868 -0.014 0.000 0.862 485 T HN 0.114 nan 8.240 nan 0.000 0.438 486 L N 0.166 121.410 121.223 0.035 0.000 2.017 486 L HA -0.059 4.294 4.340 0.021 0.000 0.208 486 L C 2.512 179.406 176.870 0.040 0.000 1.073 486 L CA 0.940 55.795 54.840 0.025 0.000 0.745 486 L CB -0.404 41.659 42.059 0.007 0.000 0.894 486 L HN 0.233 nan 8.230 nan 0.000 0.432 487 I N -0.704 119.897 120.570 0.052 0.000 2.286 487 I HA -0.329 3.853 4.170 0.021 0.000 0.248 487 I C 2.440 178.584 176.117 0.045 0.000 1.115 487 I CA 1.621 62.947 61.300 0.044 0.000 1.392 487 I CB -1.074 36.960 38.000 0.057 0.000 1.065 487 I HN 0.406 nan 8.210 nan 0.000 0.418 488 H N 1.045 120.112 119.070 -0.006 0.000 2.353 488 H HA -0.119 4.450 4.556 0.021 0.000 0.300 488 H C 2.281 177.603 175.328 -0.010 0.000 1.090 488 H CA 1.621 57.664 56.048 -0.007 0.000 1.327 488 H CB -0.014 29.745 29.762 -0.005 0.000 1.383 488 H HN 0.172 nan 8.280 nan 0.000 0.508 489 L N -0.329 120.964 121.223 0.115 0.000 1.990 489 L HA -0.260 4.093 4.340 0.021 0.000 0.213 489 L C 2.612 179.462 176.870 -0.033 0.000 1.072 489 L CA 1.915 56.780 54.840 0.042 0.000 0.755 489 L CB -0.442 41.642 42.059 0.042 0.000 0.889 489 L HN 0.414 nan 8.230 nan 0.000 0.432 490 M N -0.793 118.786 119.600 -0.035 0.000 2.229 490 M HA -0.130 4.363 4.480 0.021 0.000 0.264 490 M C 2.460 178.711 176.300 -0.081 0.000 1.063 490 M CA 1.626 56.897 55.300 -0.049 0.000 1.114 490 M CB -0.597 31.980 32.600 -0.038 0.000 1.387 490 M HN 0.311 nan 8.290 nan 0.000 0.420 491 A N 1.211 123.960 122.820 -0.119 0.000 1.898 491 A HA -0.103 4.230 4.320 0.021 0.000 0.216 491 A C 2.469 179.953 177.584 -0.167 0.000 1.181 491 A CA 2.231 54.179 52.037 -0.148 0.000 0.620 491 A CB -0.942 17.954 19.000 -0.173 0.000 0.819 491 A HN 0.453 nan 8.150 nan 0.000 0.442 492 K N -0.509 119.759 120.400 -0.220 0.000 2.211 492 K HA 0.294 4.627 4.320 0.021 0.000 0.203 492 K C 1.960 178.511 176.600 -0.081 0.000 1.050 492 K CA 1.645 57.836 56.287 -0.160 0.000 0.945 492 K CB -1.128 31.283 32.500 -0.149 0.000 0.732 492 K HN 0.927 nan 8.250 nan 0.000 0.451 493 A N -0.672 122.109 122.820 -0.065 0.000 2.238 493 A HA 0.467 4.800 4.320 0.021 0.000 0.208 493 A C 1.894 179.454 177.584 -0.040 0.000 1.177 493 A CA 1.010 53.024 52.037 -0.039 0.000 0.804 493 A CB -0.637 18.347 19.000 -0.026 0.000 0.823 493 A HN 1.555 nan 8.150 nan 0.000 0.482 494 G N -1.110 107.657 108.800 -0.054 0.000 2.141 494 G HA2 -0.197 3.775 3.960 0.021 0.000 0.231 494 G HA3 -0.197 3.775 3.960 0.021 0.000 0.231 494 G C 0.070 174.940 174.900 -0.050 0.000 0.984 494 G CA 0.150 45.221 45.100 -0.048 0.000 0.660 494 G HN 0.461 nan 8.290 nan 0.000 0.525 495 L N 0.769 121.958 121.223 -0.057 0.000 2.436 495 L HA 0.468 4.821 4.340 0.021 0.000 0.265 495 L C 1.427 178.253 176.870 -0.073 0.000 1.168 495 L CA -0.439 54.366 54.840 -0.059 0.000 0.815 495 L CB 0.384 42.407 42.059 -0.059 0.000 1.109 495 L HN 0.103 nan 8.230 nan 0.000 0.462 496 T N 1.053 115.566 114.554 -0.070 0.000 2.855 496 T HA 0.078 4.441 4.350 0.021 0.000 0.314 496 T C 1.464 176.087 174.700 -0.129 0.000 1.077 496 T CA -0.247 61.806 62.100 -0.079 0.000 1.095 496 T CB 0.551 69.383 68.868 -0.060 0.000 0.987 496 T HN 0.445 nan 8.240 nan 0.000 0.546 497 L N 1.749 122.886 121.223 -0.143 0.000 2.042 497 L HA -0.172 4.181 4.340 0.021 0.000 0.210 497 L C 2.933 179.542 176.870 -0.436 0.000 1.076 497 L CA 1.602 56.286 54.840 -0.260 0.000 0.749 497 L CB -0.409 41.553 42.059 -0.161 0.000 0.893 497 L HN 0.790 nan 8.230 nan 0.000 0.432 498 Q N -0.244 119.432 119.800 -0.207 0.000 2.084 498 Q HA -0.281 4.071 4.340 0.021 0.000 0.202 498 Q C 2.133 178.065 176.000 -0.113 0.000 0.978 498 Q CA 1.732 57.469 55.803 -0.111 0.000 0.844 498 Q CB -0.008 28.721 28.738 -0.014 0.000 0.898 498 Q HN 0.558 nan 8.270 nan 0.000 0.426 499 Q N -0.313 119.421 119.800 -0.109 0.000 2.167 499 Q HA -0.176 4.177 4.340 0.021 0.000 0.202 499 Q C 2.093 178.041 176.000 -0.086 0.000 0.970 499 Q CA 1.356 57.116 55.803 -0.072 0.000 0.855 499 Q CB 0.145 28.848 28.738 -0.058 0.000 0.911 499 Q HN 0.492 nan 8.270 nan 0.000 0.438 500 Q N -0.781 118.922 119.800 -0.161 0.000 2.046 500 Q HA -0.175 4.178 4.340 0.021 0.000 0.200 500 Q C 1.646 177.601 176.000 -0.075 0.000 0.975 500 Q CA 1.446 57.166 55.803 -0.138 0.000 0.836 500 Q CB -0.060 28.565 28.738 -0.188 0.000 0.896 500 Q HN 0.606 nan 8.270 nan 0.000 0.428 501 H N -0.099 118.970 119.070 -0.001 0.000 2.389 501 H HA -0.079 4.490 4.556 0.021 0.000 0.299 501 H C 2.097 177.428 175.328 0.004 0.000 1.081 501 H CA 0.844 56.893 56.048 0.001 0.000 1.345 501 H CB 0.195 29.957 29.762 0.001 0.000 1.393 501 H HN 0.262 nan 8.280 nan 0.000 0.520 502 Q N 0.394 120.271 119.800 0.129 0.000 2.084 502 Q HA -0.148 4.205 4.340 0.021 0.000 0.202 502 Q C 2.354 178.386 176.000 0.053 0.000 0.978 502 Q CA 1.082 56.930 55.803 0.074 0.000 0.844 502 Q CB 0.049 28.813 28.738 0.044 0.000 0.898 502 Q HN 0.376 nan 8.270 nan 0.000 0.426 503 R N 0.381 120.904 120.500 0.038 0.000 2.075 503 R HA -0.094 4.259 4.340 0.021 0.000 0.226 503 R C 2.267 178.590 176.300 0.039 0.000 1.114 503 R CA 0.596 56.715 56.100 0.031 0.000 0.972 503 R CB -0.149 30.159 30.300 0.014 0.000 0.869 503 R HN 0.217 nan 8.270 nan 0.000 0.437 504 L N 0.918 122.170 121.223 0.048 0.000 2.079 504 L HA -0.080 4.273 4.340 0.021 0.000 0.210 504 L C 2.173 179.072 176.870 0.050 0.000 1.081 504 L CA 2.190 57.059 54.840 0.048 0.000 0.752 504 L CB -0.496 41.603 42.059 0.067 0.000 0.896 504 L HN 0.210 nan 8.230 nan 0.000 0.433 505 A N -1.149 121.705 122.820 0.057 0.000 1.968 505 A HA -0.190 4.143 4.320 0.021 0.000 0.217 505 A C 2.133 179.745 177.584 0.046 0.000 1.169 505 A CA 1.528 53.592 52.037 0.046 0.000 0.638 505 A CB -0.462 18.563 19.000 0.042 0.000 0.812 505 A HN 0.691 nan 8.150 nan 0.000 0.446 506 Q N -0.375 119.455 119.800 0.050 0.000 2.245 506 Q HA 0.114 4.467 4.340 0.021 0.000 0.201 506 Q C 1.840 177.889 176.000 0.082 0.000 0.955 506 Q CA 0.756 56.593 55.803 0.057 0.000 0.870 506 Q CB -0.207 28.564 28.738 0.055 0.000 0.945 506 Q HN 0.623 nan 8.270 nan 0.000 0.461 507 L N 0.263 121.532 121.223 0.077 0.000 2.109 507 L HA -0.119 4.234 4.340 0.021 0.000 0.207 507 L C 2.136 179.064 176.870 0.097 0.000 1.086 507 L CA 0.866 55.765 54.840 0.098 0.000 0.760 507 L CB -0.253 41.829 42.059 0.038 0.000 0.910 507 L HN 0.285 nan 8.230 nan 0.000 0.437 508 L N -0.463 120.798 121.223 0.063 0.000 2.291 508 L HA -0.148 4.204 4.340 0.021 0.000 0.214 508 L C 2.269 179.174 176.870 0.059 0.000 1.120 508 L CA 0.761 55.633 54.840 0.053 0.000 0.799 508 L CB -0.160 41.920 42.059 0.036 0.000 0.925 508 L HN 0.313 nan 8.230 nan 0.000 0.446 509 L N -0.833 120.426 121.223 0.060 0.000 2.395 509 L HA -0.092 4.260 4.340 0.021 0.000 0.218 509 L C 2.184 179.096 176.870 0.070 0.000 1.130 509 L CA 0.602 55.474 54.840 0.053 0.000 0.826 509 L CB -0.068 42.014 42.059 0.038 0.000 0.941 509 L HN 0.187 nan 8.230 nan 0.000 0.451 510 I N -0.543 120.086 120.570 0.097 0.000 2.617 510 I HA -0.215 3.968 4.170 0.021 0.000 0.256 510 I C 2.213 178.406 176.117 0.127 0.000 1.167 510 I CA 0.737 62.098 61.300 0.101 0.000 1.469 510 I CB -0.044 38.044 38.000 0.147 0.000 1.098 510 I HN 0.181 nan 8.210 nan 0.000 0.436 511 L N -0.247 121.047 121.223 0.119 0.000 2.043 511 L HA -0.279 4.074 4.340 0.021 0.000 0.212 511 L C 2.710 179.627 176.870 0.078 0.000 1.075 511 L CA 1.716 56.612 54.840 0.093 0.000 0.752 511 L CB -0.781 41.316 42.059 0.065 0.000 0.891 511 L HN 0.313 nan 8.230 nan 0.000 0.432 512 S N -1.179 114.567 115.700 0.077 0.000 2.383 512 S HA -0.280 4.203 4.470 0.021 0.000 0.229 512 S C 2.126 176.783 174.600 0.095 0.000 1.030 512 S CA 1.344 59.585 58.200 0.068 0.000 1.002 512 S CB -0.397 62.835 63.200 0.053 0.000 0.829 512 S HN 0.510 nan 8.310 nan 0.000 0.467 513 H N 0.324 119.408 119.070 0.023 0.000 2.395 513 H HA 0.088 4.680 4.556 0.060 0.000 0.299 513 H C 2.072 177.430 175.328 0.050 0.000 1.070 513 H CA 1.523 57.590 56.048 0.033 0.000 1.356 513 H CB -0.171 29.578 29.762 -0.021 0.000 1.401 513 H HN 0.470 nan 8.280 nan 0.000 0.524 514 I N 0.411 121.057 120.570 0.127 0.000 2.202 514 I HA -0.246 3.937 4.170 0.021 0.000 0.242 514 I C 2.836 178.947 176.117 -0.010 0.000 1.091 514 I CA 1.042 62.373 61.300 0.051 0.000 1.368 514 I CB -0.184 37.853 38.000 0.062 0.000 1.058 514 I HN 0.079 nan 8.210 nan 0.000 0.410 515 R N 0.471 120.974 120.500 0.006 0.000 2.091 515 R HA -0.268 4.085 4.340 0.021 0.000 0.238 515 R C 2.310 178.584 176.300 -0.043 0.000 1.136 515 R CA 1.894 57.982 56.100 -0.020 0.000 0.959 515 R CB -0.835 29.468 30.300 0.005 0.000 0.856 515 R HN 0.445 nan 8.270 nan 0.000 0.437 516 H N -0.552 118.443 119.070 -0.124 0.000 2.319 516 H HA -0.061 4.467 4.556 -0.048 0.000 0.299 516 H C 1.823 177.038 175.328 -0.188 0.000 1.092 516 H CA 2.621 58.568 56.048 -0.168 0.000 1.302 516 H CB -0.093 29.528 29.762 -0.236 0.000 1.373 516 H HN 0.199 nan 8.280 nan 0.000 0.497 517 M N -1.048 118.393 119.600 -0.265 0.000 2.175 517 M HA -0.154 4.338 4.480 0.021 0.000 0.264 517 M C 2.632 178.805 176.300 -0.213 0.000 1.063 517 M CA 1.546 56.698 55.300 -0.246 0.000 1.119 517 M CB -0.143 32.377 32.600 -0.133 0.000 1.377 517 M HN 0.287 nan 8.290 nan 0.000 0.415 518 S N 0.791 116.378 115.700 -0.188 0.000 2.383 518 S HA -0.115 4.368 4.470 0.021 0.000 0.227 518 S C 1.604 176.083 174.600 -0.202 0.000 1.026 518 S CA 1.356 59.430 58.200 -0.210 0.000 0.981 518 S CB -0.304 62.768 63.200 -0.214 0.000 0.818 518 S HN 0.471 nan 8.310 nan 0.000 0.472 519 N N 1.391 119.979 118.700 -0.187 0.000 2.244 519 N HA -0.021 4.731 4.740 0.021 0.000 0.183 519 N C 1.607 177.015 175.510 -0.170 0.000 1.016 519 N CA 0.851 53.811 53.050 -0.150 0.000 0.866 519 N CB -0.242 38.169 38.487 -0.126 0.000 0.980 519 N HN 0.544 nan 8.380 nan 0.000 0.430 520 K N 0.493 120.745 120.400 -0.247 0.000 2.103 520 K HA 0.020 4.353 4.320 0.021 0.000 0.204 520 K C 2.166 178.727 176.600 -0.065 0.000 1.052 520 K CA 0.987 57.177 56.287 -0.163 0.000 0.945 520 K CB -0.225 32.160 32.500 -0.193 0.000 0.722 520 K HN 0.152 nan 8.250 nan 0.000 0.443 521 G N 1.659 110.405 108.800 -0.091 0.000 2.422 521 G HA2 -0.224 3.749 3.960 0.021 0.000 0.218 521 G HA3 -0.224 3.749 3.960 0.021 0.000 0.218 521 G C 1.522 176.426 174.900 0.007 0.000 1.146 521 G CA 0.559 45.637 45.100 -0.036 0.000 0.769 521 G HN 0.085 nan 8.290 nan 0.000 0.547 522 M N 0.389 119.948 119.600 -0.069 0.000 2.296 522 M HA 0.032 4.524 4.480 0.021 0.000 0.265 522 M C 2.258 178.599 176.300 0.068 0.000 1.064 522 M CA 0.912 56.196 55.300 -0.026 0.000 1.109 522 M CB -0.754 31.765 32.600 -0.134 0.000 1.396 522 M HN 0.364 nan 8.290 nan 0.000 0.430 523 E N -0.350 119.876 120.200 0.042 0.000 2.051 523 E HA -0.222 4.141 4.350 0.021 0.000 0.192 523 E C 2.116 178.801 176.600 0.141 0.000 0.991 523 E CA 1.016 57.454 56.400 0.063 0.000 0.799 523 E CB -0.354 29.360 29.700 0.023 0.000 0.748 523 E HN 0.536 nan 8.360 nan 0.000 0.449 524 H N 0.967 120.067 119.070 0.050 0.000 2.319 524 H HA -0.148 4.417 4.556 0.016 0.000 0.299 524 H C 2.327 177.705 175.328 0.085 0.000 1.092 524 H CA 1.424 57.508 56.048 0.059 0.000 1.302 524 H CB -0.095 29.689 29.762 0.036 0.000 1.373 524 H HN 0.123 nan 8.280 nan 0.000 0.497 525 L N 0.608 121.961 121.223 0.217 0.000 2.042 525 L HA -0.222 4.131 4.340 0.021 0.000 0.210 525 L C 2.460 179.387 176.870 0.096 0.000 1.076 525 L CA 1.864 56.808 54.840 0.175 0.000 0.749 525 L CB -1.199 40.992 42.059 0.220 0.000 0.893 525 L HN 0.280 nan 8.230 nan 0.000 0.432 526 Y N -0.545 119.767 120.300 0.020 0.000 2.242 526 Y HA -0.243 4.324 4.550 0.028 0.000 0.291 526 Y C 2.872 178.750 175.900 -0.037 0.000 1.137 526 Y CA 1.856 59.959 58.100 0.006 0.000 1.181 526 Y CB -0.367 38.104 38.460 0.018 0.000 0.989 526 Y HN 0.449 nan 8.280 nan 0.000 0.527 527 S N 0.116 115.872 115.700 0.093 0.000 2.343 527 S HA -0.232 4.250 4.470 0.021 0.000 0.219 527 S C 2.047 176.559 174.600 -0.146 0.000 1.033 527 S CA 1.704 59.892 58.200 -0.020 0.000 1.014 527 S CB -0.543 62.624 63.200 -0.054 0.000 0.915 527 S HN 0.437 nan 8.310 nan 0.000 0.435 528 M N 1.881 121.354 119.600 -0.212 0.000 2.146 528 M HA -0.156 4.337 4.480 0.021 0.000 0.256 528 M C 2.225 178.449 176.300 -0.127 0.000 1.075 528 M CA 2.029 57.231 55.300 -0.163 0.000 1.082 528 M CB -1.529 30.994 32.600 -0.127 0.000 1.355 528 M HN 0.561 nan 8.290 nan 0.000 0.402 529 K N -0.327 119.979 120.400 -0.157 0.000 2.002 529 K HA -0.199 4.134 4.320 0.021 0.000 0.209 529 K C 2.345 178.821 176.600 -0.208 0.000 1.048 529 K CA 1.913 58.090 56.287 -0.183 0.000 0.930 529 K CB -0.387 31.958 32.500 -0.259 0.000 0.714 529 K HN 0.456 nan 8.250 nan 0.000 0.438 530 C N 1.715 120.843 119.300 -0.288 0.000 2.410 530 C HA -0.029 4.444 4.460 0.021 0.000 0.281 530 C C 1.920 176.838 174.990 -0.119 0.000 1.318 530 C CA 0.929 59.815 59.018 -0.219 0.000 1.776 530 C CB -0.746 26.873 27.740 -0.202 0.000 1.942 530 C HN 0.381 nan 8.230 nan 0.000 0.508 531 K N 0.518 120.854 120.400 -0.106 0.000 2.476 531 K HA 0.079 4.412 4.320 0.021 0.000 0.196 531 K C 0.262 176.823 176.600 -0.065 0.000 1.025 531 K CA -0.021 56.223 56.287 -0.073 0.000 1.138 531 K CB -0.216 32.242 32.500 -0.069 0.000 0.860 531 K HN 0.525 nan 8.250 nan 0.000 0.515 532 N N 0.646 119.301 118.700 -0.075 0.000 2.716 532 N HA -0.164 4.589 4.740 0.021 0.000 0.250 532 N C 0.187 175.667 175.510 -0.051 0.000 1.033 532 N CA 0.595 53.607 53.050 -0.063 0.000 0.727 532 N CB -1.105 37.351 38.487 -0.052 0.000 0.950 532 N HN 0.026 nan 8.380 nan 0.000 0.541 533 V N -1.217 118.667 119.914 -0.050 0.000 3.661 533 V HA 0.100 4.233 4.120 0.021 0.000 0.271 533 V C 0.815 176.896 176.094 -0.022 0.000 1.315 533 V CA 0.396 62.678 62.300 -0.031 0.000 1.072 533 V CB 1.173 32.979 31.823 -0.028 0.000 0.830 533 V HN 0.098 nan 8.190 nan 0.000 0.443 534 V N 2.884 122.776 119.914 -0.036 0.000 2.370 534 V HA 0.412 4.545 4.120 0.021 0.000 0.283 534 V C -2.099 173.954 176.094 -0.068 0.000 1.023 534 V CA -1.672 60.615 62.300 -0.022 0.000 0.857 534 V CB 1.303 33.119 31.823 -0.011 0.000 0.985 534 V HN 0.326 nan 8.190 nan 0.000 0.443 535 P HA 0.237 nan 4.420 nan 0.000 0.270 535 P C -0.202 176.901 177.300 -0.328 0.000 1.223 535 P CA -0.241 62.701 63.100 -0.264 0.000 0.785 535 P CB 0.453 31.886 31.700 -0.445 0.000 0.923 536 L N 2.529 123.549 121.223 -0.338 0.000 2.375 536 L HA 0.317 4.670 4.340 0.021 0.000 0.276 536 L C -0.393 176.321 176.870 -0.260 0.000 1.162 536 L CA -0.514 54.187 54.840 -0.231 0.000 0.991 536 L CB -1.756 40.220 42.059 -0.138 0.000 1.315 536 L HN 0.288 nan 8.230 nan 0.000 0.431 537 Y N 1.928 122.211 120.300 -0.028 0.000 2.477 537 Y HA 0.298 4.860 4.550 0.020 0.000 0.349 537 Y C 1.426 177.300 175.900 -0.044 0.000 0.977 537 Y CA -0.676 57.405 58.100 -0.031 0.000 1.214 537 Y CB 0.550 38.991 38.460 -0.032 0.000 1.124 537 Y HN 0.712 nan 8.280 nan 0.000 0.521 538 D N 1.629 122.087 120.400 0.098 0.000 2.205 538 D HA -0.262 4.391 4.640 0.021 0.000 0.190 538 D C 2.129 178.434 176.300 0.009 0.000 1.002 538 D CA 1.693 55.716 54.000 0.037 0.000 0.848 538 D CB -0.006 40.811 40.800 0.029 0.000 0.975 538 D HN 0.529 nan 8.370 nan 0.000 0.449 539 L N 0.801 122.023 121.223 -0.002 0.000 2.012 539 L HA -0.151 4.202 4.340 0.021 0.000 0.210 539 L C 2.343 179.131 176.870 -0.136 0.000 1.073 539 L CA 1.344 56.146 54.840 -0.062 0.000 0.748 539 L CB -0.857 41.163 42.059 -0.066 0.000 0.891 539 L HN 0.061 nan 8.230 nan 0.000 0.431 540 L N -0.910 120.239 121.223 -0.123 0.000 2.017 540 L HA -0.194 4.159 4.340 0.021 0.000 0.208 540 L C 2.299 179.060 176.870 -0.182 0.000 1.073 540 L CA 1.888 56.590 54.840 -0.229 0.000 0.745 540 L CB -0.626 41.360 42.059 -0.121 0.000 0.894 540 L HN 0.298 nan 8.230 nan 0.000 0.432 541 L N -0.547 120.643 121.223 -0.056 0.000 2.083 541 L HA -0.188 4.165 4.340 0.021 0.000 0.209 541 L C 2.638 179.492 176.870 -0.028 0.000 1.083 541 L CA 1.594 56.419 54.840 -0.024 0.000 0.752 541 L CB -0.841 41.216 42.059 -0.003 0.000 0.899 541 L HN 0.470 nan 8.230 nan 0.000 0.433 542 E N 0.458 120.631 120.200 -0.045 0.000 2.077 542 E HA -0.243 4.120 4.350 0.021 0.000 0.193 542 E C 2.278 178.854 176.600 -0.039 0.000 0.989 542 E CA 1.305 57.690 56.400 -0.024 0.000 0.800 542 E CB 0.099 29.785 29.700 -0.023 0.000 0.746 542 E HN 0.363 nan 8.360 nan 0.000 0.452 543 M N 0.404 119.903 119.600 -0.167 0.000 2.296 543 M HA -0.116 4.377 4.480 0.021 0.000 0.265 543 M C 2.385 178.678 176.300 -0.013 0.000 1.064 543 M CA 0.712 55.855 55.300 -0.260 0.000 1.109 543 M CB -0.904 31.132 32.600 -0.941 0.000 1.396 543 M HN 0.206 nan 8.290 nan 0.000 0.430 544 L N 0.880 122.107 121.223 0.007 0.000 2.109 544 L HA -0.092 4.261 4.340 0.021 0.000 0.207 544 L C 1.765 178.774 176.870 0.232 0.000 1.086 544 L CA 1.896 56.851 54.840 0.191 0.000 0.760 544 L CB -0.766 41.388 42.059 0.159 0.000 0.910 544 L HN 0.138 nan 8.230 nan 0.000 0.437 545 D N 0.181 120.681 120.400 0.166 0.000 2.144 545 D HA -0.113 4.540 4.640 0.021 0.000 0.199 545 D C 2.115 178.529 176.300 0.190 0.000 0.984 545 D CA 1.430 55.531 54.000 0.169 0.000 0.834 545 D CB -0.031 40.835 40.800 0.110 0.000 0.955 545 D HN 0.494 nan 8.370 nan 0.000 0.465 546 A N 0.187 123.130 122.820 0.205 0.000 2.172 546 A HA -0.173 4.160 4.320 0.021 0.000 0.216 546 A C 1.787 179.492 177.584 0.202 0.000 1.154 546 A CA 1.018 53.169 52.037 0.190 0.000 0.701 546 A CB -0.644 18.459 19.000 0.172 0.000 0.789 546 A HN 0.375 nan 8.150 nan 0.000 0.465 547 H N -0.325 118.832 119.070 0.145 0.000 2.384 547 H HA 0.022 4.579 4.556 0.003 0.000 0.300 547 H C 0.732 176.104 175.328 0.073 0.000 1.057 547 H CA 0.473 56.588 56.048 0.112 0.000 1.370 547 H CB 0.133 29.970 29.762 0.126 0.000 1.417 547 H HN 0.347 nan 8.280 nan 0.000 0.527 548 R N 0.000 120.632 120.500 0.220 0.000 2.786 548 R HA 0.000 4.353 4.340 0.021 0.000 0.208 548 R CA 0.000 56.173 56.100 0.122 0.000 0.921 548 R CB 0.000 30.396 30.300 0.161 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535