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 1u0l_1_B DATA FIRST_RESID 303 DATA SEQUENCE LRRRGIVVSF HSNMVTVEDE ETGERILCKL RGKFRLQNLK IYVGDRVEYT DATA SEQUENCE PDETGSGVIE NVLHRKNLLT KPHVANVDQV ILVVTVKMPE TSTYIIDKFL DATA SEQUENCE VLAEKNELET VMVINKMDLY DEDDLRKVRE LEEIYSGLYP IVKTSAKTGM DATA SEQUENCE GIEELKEYLK GKISTMAGLS GVGKSSLLNA INPGLKLRXX XXXXXXXXXX DATA SEQUENCE XTTTTAQLLK FDFGGYVVDT PGFANLEIND IEPEELKHYF KEFGDKQCFF DATA SEQUENCE SDCNHVDEPE CGVKEAVENG EIAESRYENY VKMFYELLGR R 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 303 L HA 0.000 nan 4.340 nan 0.000 0.249 303 L C 0.000 176.766 176.870 -0.174 0.000 1.165 303 L CA 0.000 54.776 54.840 -0.107 0.000 0.813 303 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 304 R N 2.353 122.770 120.500 -0.138 0.000 2.501 304 R HA 0.140 4.480 4.340 -0.000 0.000 0.319 304 R C -0.841 175.344 176.300 -0.192 0.000 0.913 304 R CA 0.449 56.456 56.100 -0.155 0.000 1.104 304 R CB -0.752 29.503 30.300 -0.075 0.000 0.901 304 R HN 0.433 nan 8.270 nan 0.000 0.407 305 R N 2.906 123.210 120.500 -0.326 0.000 2.686 305 R HA 0.406 4.746 4.340 -0.000 0.000 0.283 305 R C -0.246 176.037 176.300 -0.028 0.000 0.978 305 R CA -0.995 54.960 56.100 -0.242 0.000 0.897 305 R CB 2.379 32.442 30.300 -0.395 0.000 1.192 305 R HN 0.403 nan 8.270 nan 0.000 0.457 306 R N 0.365 120.913 120.500 0.080 0.000 2.459 306 R HA 0.607 4.947 4.340 -0.000 0.000 0.281 306 R C 0.108 176.534 176.300 0.211 0.000 1.050 306 R CA -0.471 55.715 56.100 0.143 0.000 1.055 306 R CB 1.413 31.760 30.300 0.078 0.000 1.045 306 R HN 0.792 nan 8.270 nan 0.000 0.495 307 G N 1.462 110.359 108.800 0.162 0.000 2.660 307 G HA2 0.522 4.482 3.960 -0.000 0.000 0.290 307 G HA3 0.522 4.482 3.960 -0.000 0.000 0.290 307 G C -1.150 173.735 174.900 -0.026 0.000 1.432 307 G CA -0.795 44.344 45.100 0.065 0.000 0.807 307 G HN 0.384 nan 8.290 nan 0.000 0.485 308 I N 0.289 120.809 120.570 -0.084 0.000 2.460 308 I HA 0.352 4.522 4.170 -0.000 0.000 0.298 308 I C -0.098 175.894 176.117 -0.208 0.000 0.989 308 I CA -1.123 60.089 61.300 -0.147 0.000 1.173 308 I CB 2.212 40.080 38.000 -0.219 0.000 1.338 308 I HN 0.064 nan 8.210 nan 0.000 0.456 309 V N 6.500 126.283 119.914 -0.218 0.000 2.372 309 V HA 0.006 4.126 4.120 -0.000 0.000 0.261 309 V C 1.023 176.933 176.094 -0.307 0.000 1.055 309 V CA -0.083 62.044 62.300 -0.288 0.000 0.930 309 V CB 1.147 32.803 31.823 -0.277 0.000 1.031 309 V HN 0.716 nan 8.190 nan 0.000 0.479 310 V N 2.625 122.357 119.914 -0.304 0.000 2.725 310 V HA 0.292 4.412 4.120 -0.000 0.000 0.247 310 V C 0.746 176.705 176.094 -0.226 0.000 1.058 310 V CA 1.115 63.272 62.300 -0.238 0.000 1.080 310 V CB 0.198 31.934 31.823 -0.145 0.000 0.713 310 V HN 0.867 nan 8.190 nan 0.000 0.465 311 S N -1.157 114.335 115.700 -0.347 0.000 2.611 311 S HA 0.625 5.095 4.470 -0.000 0.000 0.270 311 S C -1.438 172.872 174.600 -0.483 0.000 1.131 311 S CA -0.641 57.381 58.200 -0.296 0.000 0.826 311 S CB 0.677 63.826 63.200 -0.085 0.000 1.095 311 S HN 0.194 nan 8.310 nan 0.000 0.461 312 F N 2.940 122.886 119.950 -0.007 0.000 2.319 312 F HA 0.401 4.928 4.527 -0.000 0.000 0.356 312 F C 0.685 176.497 175.800 0.020 0.000 1.100 312 F CA -0.540 57.452 58.000 -0.013 0.000 1.220 312 F CB 0.711 39.686 39.000 -0.042 0.000 1.506 312 F HN 0.722 nan 8.300 nan 0.000 0.512 313 H N 1.962 121.054 119.070 0.036 0.000 2.487 313 H HA 0.170 4.726 4.556 -0.000 0.000 0.333 313 H C 0.731 176.072 175.328 0.022 0.000 1.114 313 H CA 0.252 56.313 56.048 0.022 0.000 1.310 313 H CB 1.693 31.446 29.762 -0.015 0.000 1.462 313 H HN 0.618 nan 8.280 nan 0.000 0.516 314 S N 3.183 118.669 115.700 -0.356 0.000 3.491 314 S HA -0.313 4.157 4.470 -0.000 0.000 0.371 314 S C 0.386 174.991 174.600 0.008 0.000 0.980 314 S CA 1.245 59.364 58.200 -0.135 0.000 1.204 314 S CB -2.431 60.809 63.200 0.067 0.000 0.915 314 S HN 1.078 nan 8.310 nan 0.000 0.482 315 N N -0.844 117.862 118.700 0.009 0.000 2.714 315 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 315 N C -0.295 175.254 175.510 0.065 0.000 1.117 315 N CA 1.501 54.571 53.050 0.033 0.000 0.719 315 N CB -0.853 37.635 38.487 0.003 0.000 1.081 315 N HN 0.774 nan 8.380 nan 0.000 0.557 316 M N 0.303 119.961 119.600 0.097 0.000 2.572 316 M HA 0.365 4.845 4.480 -0.000 0.000 0.299 316 M C -0.220 176.107 176.300 0.045 0.000 1.205 316 M CA -0.804 54.536 55.300 0.067 0.000 0.876 316 M CB 2.464 35.093 32.600 0.049 0.000 1.728 316 M HN -0.289 nan 8.290 nan 0.000 0.458 317 V N 1.795 121.690 119.914 -0.032 0.000 2.368 317 V HA 0.230 4.350 4.120 -0.000 0.000 0.266 317 V C -0.001 175.940 176.094 -0.255 0.000 1.045 317 V CA -0.338 61.834 62.300 -0.213 0.000 0.899 317 V CB 0.777 32.480 31.823 -0.199 0.000 1.006 317 V HN 0.844 nan 8.190 nan 0.000 0.470 318 T N 5.402 119.768 114.554 -0.314 0.000 2.727 318 T HA 0.458 4.808 4.350 -0.000 0.000 0.298 318 T C 0.005 174.521 174.700 -0.306 0.000 0.942 318 T CA -0.278 61.670 62.100 -0.255 0.000 0.997 318 T CB 1.044 69.793 68.868 -0.197 0.000 0.917 318 T HN 0.664 nan 8.240 nan 0.000 0.487 319 V N 1.034 120.763 119.914 -0.309 0.000 2.850 319 V HA 0.724 4.844 4.120 -0.000 0.000 0.315 319 V C -0.389 175.544 176.094 -0.268 0.000 1.064 319 V CA -1.069 61.033 62.300 -0.330 0.000 0.979 319 V CB 2.025 33.576 31.823 -0.454 0.000 1.039 319 V HN 0.853 nan 8.190 nan 0.000 0.452 320 E N 1.586 121.667 120.200 -0.198 0.000 2.199 320 E HA 0.308 4.658 4.350 -0.000 0.000 0.265 320 E C -1.202 175.373 176.600 -0.041 0.000 0.882 320 E CA -0.694 55.648 56.400 -0.096 0.000 0.759 320 E CB 1.733 31.420 29.700 -0.022 0.000 1.148 320 E HN 0.947 nan 8.360 nan 0.000 0.412 321 D N 3.160 123.570 120.400 0.016 0.000 2.493 321 D HA -0.089 4.551 4.640 -0.000 0.000 0.240 321 D C 1.038 177.393 176.300 0.090 0.000 1.142 321 D CA 0.704 54.772 54.000 0.114 0.000 0.872 321 D CB 0.939 41.825 40.800 0.143 0.000 1.173 321 D HN 0.580 nan 8.370 nan 0.000 0.467 322 E N 2.124 122.386 120.200 0.103 0.000 2.110 322 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 322 E C 0.550 177.192 176.600 0.070 0.000 0.988 322 E CA 0.808 57.257 56.400 0.082 0.000 0.804 322 E CB 0.261 30.008 29.700 0.077 0.000 0.745 322 E HN 0.517 nan 8.360 nan 0.000 0.458 323 E N -0.057 120.182 120.200 0.066 0.000 4.068 323 E HA 0.049 4.399 4.350 -0.000 0.000 0.355 323 E C -0.634 175.993 176.600 0.046 0.000 1.511 323 E CA 0.213 56.642 56.400 0.048 0.000 1.957 323 E CB 0.435 30.158 29.700 0.039 0.000 1.345 323 E HN -0.118 nan 8.360 nan 0.000 0.796 324 T N 0.682 115.256 114.554 0.035 0.000 2.759 324 T HA 0.434 4.784 4.350 -0.000 0.000 0.273 324 T C -0.092 174.629 174.700 0.035 0.000 0.938 324 T CA 0.482 62.599 62.100 0.028 0.000 1.197 324 T CB -0.446 68.434 68.868 0.020 0.000 0.887 324 T HN 0.422 nan 8.240 nan 0.000 0.540 325 G N 3.061 111.884 108.800 0.037 0.000 2.620 325 G HA2 0.607 4.566 3.960 -0.000 0.000 0.301 325 G HA3 0.607 4.566 3.960 -0.000 0.000 0.301 325 G C -1.045 173.869 174.900 0.023 0.000 1.347 325 G CA -0.798 44.328 45.100 0.042 0.000 0.971 325 G HN 0.539 nan 8.290 nan 0.000 0.488 326 E N 0.022 120.232 120.200 0.017 0.000 2.239 326 E HA 0.384 4.734 4.350 -0.000 0.000 0.261 326 E C 0.093 176.679 176.600 -0.024 0.000 1.016 326 E CA -0.829 55.568 56.400 -0.005 0.000 0.882 326 E CB 1.721 31.418 29.700 -0.006 0.000 1.190 326 E HN 0.353 nan 8.360 nan 0.000 0.415 327 R N 1.787 122.261 120.500 -0.043 0.000 2.399 327 R HA 0.069 4.409 4.340 -0.000 0.000 0.324 327 R C -0.610 175.637 176.300 -0.088 0.000 1.030 327 R CA 0.010 56.065 56.100 -0.076 0.000 0.984 327 R CB 0.013 30.265 30.300 -0.080 0.000 0.961 327 R HN 0.313 nan 8.270 nan 0.000 0.433 328 I N 5.844 126.338 120.570 -0.127 0.000 2.336 328 I HA 0.161 4.331 4.170 -0.000 0.000 0.292 328 I C 0.313 176.327 176.117 -0.171 0.000 0.991 328 I CA -0.729 60.494 61.300 -0.128 0.000 1.227 328 I CB 1.329 39.235 38.000 -0.156 0.000 1.366 328 I HN 0.571 nan 8.210 nan 0.000 0.466 329 L N 6.257 127.410 121.223 -0.117 0.000 2.349 329 L HA 0.393 4.733 4.340 -0.000 0.000 0.275 329 L C -0.816 175.992 176.870 -0.104 0.000 1.115 329 L CA 0.102 54.874 54.840 -0.113 0.000 0.820 329 L CB 0.872 42.887 42.059 -0.074 0.000 1.135 329 L HN 0.649 nan 8.230 nan 0.000 0.445 330 C N 3.949 123.177 119.300 -0.119 0.000 2.712 330 C HA 0.491 4.951 4.460 -0.000 0.000 0.308 330 C C -0.484 174.478 174.990 -0.048 0.000 1.201 330 C CA -1.049 57.918 59.018 -0.085 0.000 1.554 330 C CB 1.847 29.498 27.740 -0.149 0.000 2.117 330 C HN 0.611 nan 8.230 nan 0.000 0.480 331 K N 3.008 123.405 120.400 -0.006 0.000 2.473 331 K HA 0.417 4.737 4.320 -0.000 0.000 0.246 331 K C -0.734 175.881 176.600 0.025 0.000 1.011 331 K CA -0.405 55.886 56.287 0.007 0.000 0.984 331 K CB 0.449 32.962 32.500 0.022 0.000 1.250 331 K HN 0.686 nan 8.250 nan 0.000 0.454 332 L N 2.410 123.629 121.223 -0.007 0.000 2.525 332 L HA 0.270 4.610 4.340 -0.000 0.000 0.278 332 L C 0.211 177.157 176.870 0.127 0.000 1.218 332 L CA 0.074 54.919 54.840 0.009 0.000 0.878 332 L CB -0.373 41.553 42.059 -0.222 0.000 1.127 332 L HN 0.500 nan 8.230 nan 0.000 0.492 333 R N 1.403 122.054 120.500 0.252 0.000 2.869 333 R HA 1.043 5.383 4.340 -0.000 0.000 0.263 333 R C 0.174 176.626 176.300 0.252 0.000 1.066 333 R CA -0.342 55.886 56.100 0.214 0.000 0.960 333 R CB 0.804 31.177 30.300 0.122 0.000 1.221 333 R HN 1.329 nan 8.270 nan 0.000 0.474 334 G N 0.393 109.254 108.800 0.102 0.000 2.443 334 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.209 334 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.209 334 G C -1.067 173.779 174.900 -0.090 0.000 1.176 334 G CA -0.257 44.821 45.100 -0.036 0.000 1.074 334 G HN 0.499 nan 8.290 nan 0.000 0.577 335 K N 0.908 121.144 120.400 -0.273 0.000 2.965 335 K HA 0.462 4.782 4.320 -0.000 0.000 0.216 335 K C 0.788 177.240 176.600 -0.246 0.000 1.164 335 K CA -0.310 55.851 56.287 -0.209 0.000 1.153 335 K CB -0.327 32.066 32.500 -0.179 0.000 1.045 335 K HN 0.345 nan 8.250 nan 0.000 0.460 336 F N 0.185 120.135 119.950 0.000 0.000 2.615 336 F HA 0.114 4.641 4.527 -0.000 0.000 0.297 336 F C 2.302 178.092 175.800 -0.017 0.000 1.124 336 F CA 0.386 58.382 58.000 -0.007 0.000 1.451 336 F CB 0.143 39.136 39.000 -0.012 0.000 1.103 336 F HN 0.110 nan 8.300 nan 0.000 0.569 337 R N 0.529 121.109 120.500 0.134 0.000 2.075 337 R HA -0.007 4.333 4.340 -0.000 0.000 0.220 337 R C 2.001 178.322 176.300 0.035 0.000 1.118 337 R CA 0.886 57.028 56.100 0.071 0.000 0.986 337 R CB -0.475 29.858 30.300 0.054 0.000 0.884 337 R HN 0.169 nan 8.270 nan 0.000 0.439 338 L N 1.930 123.161 121.223 0.013 0.000 2.127 338 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 338 L C 0.917 177.788 176.870 0.000 0.000 1.089 338 L CA 1.467 56.306 54.840 -0.003 0.000 0.757 338 L CB -1.128 40.917 42.059 -0.022 0.000 0.899 338 L HN 0.338 nan 8.230 nan 0.000 0.434 339 Q N -0.915 118.888 119.800 0.005 0.000 2.330 339 Q HA 0.170 4.510 4.340 -0.000 0.000 0.269 339 Q C -0.449 175.579 176.000 0.047 0.000 1.022 339 Q CA -0.330 55.483 55.803 0.016 0.000 0.796 339 Q CB 0.793 29.533 28.738 0.003 0.000 1.271 339 Q HN 0.128 nan 8.270 nan 0.000 0.450 340 N N 2.081 120.804 118.700 0.039 0.000 2.818 340 N HA -0.065 4.674 4.740 -0.000 0.000 0.248 340 N C -0.409 175.139 175.510 0.063 0.000 1.481 340 N CA -0.149 52.926 53.050 0.042 0.000 0.973 340 N CB 0.064 38.569 38.487 0.029 0.000 1.334 340 N HN 0.367 nan 8.380 nan 0.000 0.535 341 L N 1.611 122.899 121.223 0.108 0.000 2.407 341 L HA 0.142 4.482 4.340 -0.000 0.000 0.282 341 L C -0.180 176.763 176.870 0.120 0.000 1.110 341 L CA 0.209 55.146 54.840 0.161 0.000 0.863 341 L CB 0.127 42.352 42.059 0.277 0.000 1.207 341 L HN -0.084 nan 8.230 nan 0.000 0.454 342 K N 5.423 125.843 120.400 0.033 0.000 2.087 342 K HA 0.480 4.800 4.320 -0.000 0.000 0.255 342 K C -0.644 175.805 176.600 -0.252 0.000 0.988 342 K CA -0.566 55.621 56.287 -0.168 0.000 0.915 342 K CB 2.102 34.483 32.500 -0.197 0.000 1.043 342 K HN 0.712 nan 8.250 nan 0.000 0.457 343 I N 1.344 121.586 120.570 -0.546 0.000 2.608 343 I HA 0.405 4.575 4.170 -0.000 0.000 0.295 343 I C -1.543 174.241 176.117 -0.554 0.000 1.049 343 I CA -0.785 60.301 61.300 -0.356 0.000 1.063 343 I CB 1.176 39.026 38.000 -0.250 0.000 1.248 343 I HN 0.486 nan 8.210 nan 0.000 0.424 344 Y N 4.131 124.525 120.300 0.157 0.000 2.644 344 Y HA 0.431 4.981 4.550 -0.000 0.000 0.338 344 Y C -0.318 175.786 175.900 0.340 0.000 1.119 344 Y CA -0.879 57.376 58.100 0.258 0.000 1.060 344 Y CB 1.429 39.930 38.460 0.068 0.000 1.294 344 Y HN 0.124 nan 8.280 nan 0.000 0.472 345 V N 1.586 121.863 119.914 0.605 0.000 2.585 345 V HA 0.312 4.432 4.120 -0.000 0.000 0.296 345 V C 0.898 177.045 176.094 0.089 0.000 1.035 345 V CA 1.993 64.415 62.300 0.203 0.000 1.084 345 V CB 0.347 32.289 31.823 0.199 0.000 0.953 345 V HN 1.102 nan 8.190 nan 0.000 0.483 346 G N 3.942 112.714 108.800 -0.047 0.000 2.254 346 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.225 346 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.225 346 G C 0.112 174.990 174.900 -0.037 0.000 1.003 346 G CA 0.035 45.091 45.100 -0.073 0.000 0.622 346 G HN 0.632 nan 8.290 nan 0.000 0.507 347 D N 1.052 121.464 120.400 0.021 0.000 2.414 347 D HA 0.497 5.137 4.640 -0.000 0.000 0.242 347 D C 0.919 177.215 176.300 -0.008 0.000 1.129 347 D CA 0.173 54.198 54.000 0.042 0.000 0.885 347 D CB 0.700 41.553 40.800 0.088 0.000 1.198 347 D HN 0.188 nan 8.370 nan 0.000 0.437 348 R N 0.459 120.970 120.500 0.018 0.000 2.457 348 R HA 0.572 4.911 4.340 -0.000 0.000 0.284 348 R C -0.528 175.793 176.300 0.035 0.000 1.024 348 R CA -0.630 55.477 56.100 0.012 0.000 1.025 348 R CB 1.245 31.564 30.300 0.030 0.000 1.063 348 R HN 0.259 nan 8.270 nan 0.000 0.493 349 V N -1.651 118.286 119.914 0.039 0.000 3.206 349 V HA 0.672 4.792 4.120 -0.000 0.000 0.305 349 V C -1.299 174.883 176.094 0.146 0.000 1.257 349 V CA -1.066 61.281 62.300 0.078 0.000 1.057 349 V CB 2.246 34.090 31.823 0.035 0.000 1.075 349 V HN 0.873 nan 8.190 nan 0.000 0.443 350 E N 1.717 122.023 120.200 0.177 0.000 2.210 350 E HA 0.745 5.095 4.350 -0.000 0.000 0.266 350 E C -1.480 175.277 176.600 0.262 0.000 0.883 350 E CA -0.717 55.797 56.400 0.190 0.000 0.761 350 E CB 2.290 32.046 29.700 0.093 0.000 1.156 350 E HN 1.018 nan 8.360 nan 0.000 0.412 351 Y N -0.881 119.433 120.300 0.024 0.000 2.677 351 Y HA 0.633 5.183 4.550 -0.000 0.000 0.334 351 Y C -0.908 175.004 175.900 0.020 0.000 1.154 351 Y CA -1.316 56.800 58.100 0.026 0.000 1.070 351 Y CB 1.539 40.005 38.460 0.010 0.000 1.294 351 Y HN 0.286 nan 8.280 nan 0.000 0.475 352 T N 3.147 117.714 114.554 0.022 0.000 2.749 352 T HA 0.407 4.757 4.350 -0.000 0.000 0.287 352 T C -2.885 171.821 174.700 0.010 0.000 0.970 352 T CA -1.494 60.569 62.100 -0.062 0.000 0.980 352 T CB 1.103 69.982 68.868 0.018 0.000 0.924 352 T HN 0.336 nan 8.240 nan 0.000 0.456 353 P HA 0.247 nan 4.420 nan 0.000 0.258 353 P C -0.623 176.696 177.300 0.031 0.000 1.647 353 P CA -0.598 62.518 63.100 0.027 0.000 1.099 353 P CB 0.141 31.812 31.700 -0.048 0.000 1.604 354 D N 3.210 123.643 120.400 0.055 0.000 2.557 354 D HA 0.010 4.650 4.640 -0.000 0.000 0.236 354 D C 0.868 177.188 176.300 0.035 0.000 1.154 354 D CA -0.424 53.596 54.000 0.034 0.000 0.985 354 D CB 0.581 41.401 40.800 0.033 0.000 1.010 354 D HN 0.246 nan 8.370 nan 0.000 0.516 355 E N 0.993 121.211 120.200 0.030 0.000 2.312 355 E HA -0.334 4.016 4.350 -0.000 0.000 0.209 355 E C 1.143 177.754 176.600 0.018 0.000 1.047 355 E CA 2.012 58.427 56.400 0.026 0.000 0.840 355 E CB -1.163 28.547 29.700 0.018 0.000 0.738 355 E HN 0.406 nan 8.360 nan 0.000 0.478 356 T N -1.822 112.742 114.554 0.016 0.000 3.928 356 T HA 0.359 4.709 4.350 -0.000 0.000 0.247 356 T C 0.781 175.488 174.700 0.013 0.000 0.955 356 T CA 0.012 62.119 62.100 0.012 0.000 0.935 356 T CB -0.759 68.115 68.868 0.010 0.000 1.180 356 T HN 0.850 nan 8.240 nan 0.000 0.660 357 G N 0.697 109.505 108.800 0.013 0.000 2.602 357 G HA2 0.343 4.303 3.960 -0.000 0.000 0.291 357 G HA3 0.343 4.303 3.960 -0.000 0.000 0.291 357 G C 0.085 174.994 174.900 0.015 0.000 0.988 357 G CA -0.122 44.985 45.100 0.010 0.000 1.295 357 G HN 1.968 nan 8.290 nan 0.000 0.630 358 S N -1.479 114.229 115.700 0.013 0.000 3.851 358 S HA 0.386 4.856 4.470 -0.000 0.000 0.629 358 S C 1.486 176.119 174.600 0.054 0.000 2.251 358 S CA 1.258 59.467 58.200 0.015 0.000 3.800 358 S CB -1.289 61.909 63.200 -0.003 0.000 0.245 358 S HN 2.842 nan 8.310 nan 0.000 0.939 359 G N -0.575 108.262 108.800 0.062 0.000 2.682 359 G HA2 0.660 4.620 3.960 -0.000 0.000 0.303 359 G HA3 0.660 4.620 3.960 -0.000 0.000 0.303 359 G C -1.577 173.395 174.900 0.121 0.000 1.341 359 G CA 0.018 45.206 45.100 0.147 0.000 0.784 359 G HN 1.645 nan 8.290 nan 0.000 0.497 360 V N 0.811 120.838 119.914 0.189 0.000 2.569 360 V HA 0.358 4.478 4.120 -0.000 0.000 0.301 360 V C -0.206 176.007 176.094 0.198 0.000 1.044 360 V CA -0.482 61.903 62.300 0.141 0.000 0.874 360 V CB 1.498 33.385 31.823 0.107 0.000 1.002 360 V HN 0.628 nan 8.190 nan 0.000 0.424 361 I N 4.509 125.165 120.570 0.143 0.000 2.517 361 I HA 0.164 4.334 4.170 -0.000 0.000 0.285 361 I C 1.195 177.467 176.117 0.258 0.000 1.106 361 I CA 0.116 61.514 61.300 0.165 0.000 1.402 361 I CB 0.921 38.924 38.000 0.004 0.000 1.399 361 I HN 0.691 nan 8.210 nan 0.000 0.535 362 E N 4.259 124.621 120.200 0.270 0.000 2.079 362 E HA 0.072 4.421 4.350 -0.000 0.000 0.191 362 E C 0.089 176.915 176.600 0.375 0.000 0.961 362 E CA 0.716 57.271 56.400 0.259 0.000 0.823 362 E CB 0.165 29.946 29.700 0.135 0.000 0.789 362 E HN 0.601 nan 8.360 nan 0.000 0.459 363 N N -0.887 118.026 118.700 0.354 0.000 2.329 363 N HA 0.240 4.979 4.740 -0.000 0.000 0.282 363 N C -1.775 173.925 175.510 0.316 0.000 1.198 363 N CA -0.451 52.835 53.050 0.393 0.000 0.790 363 N CB 2.273 40.862 38.487 0.170 0.000 1.579 363 N HN -0.299 nan 8.380 nan 0.000 0.475 364 V N 2.897 123.017 119.914 0.344 0.000 2.357 364 V HA 0.423 4.543 4.120 -0.000 0.000 0.284 364 V C -0.197 176.015 176.094 0.198 0.000 1.018 364 V CA -0.742 61.682 62.300 0.206 0.000 0.841 364 V CB 0.933 32.859 31.823 0.171 0.000 0.991 364 V HN 0.549 nan 8.190 nan 0.000 0.437 365 L N 4.312 125.620 121.223 0.142 0.000 2.476 365 L HA 0.256 4.596 4.340 -0.000 0.000 0.264 365 L C 0.619 177.627 176.870 0.231 0.000 1.224 365 L CA 0.223 55.138 54.840 0.125 0.000 0.821 365 L CB -0.327 41.775 42.059 0.071 0.000 1.101 365 L HN 0.544 nan 8.230 nan 0.000 0.488 366 H N 1.347 120.457 119.070 0.067 0.000 2.964 366 H HA 0.204 4.760 4.556 -0.000 0.000 0.328 366 H C -0.061 175.303 175.328 0.060 0.000 1.030 366 H CA -0.066 56.021 56.048 0.064 0.000 1.445 366 H CB 0.153 29.948 29.762 0.054 0.000 1.449 366 H HN 0.380 nan 8.280 nan 0.000 0.581 367 R N 2.023 122.617 120.500 0.156 0.000 2.500 367 R HA 0.275 4.615 4.340 -0.000 0.000 0.277 367 R C 0.862 177.211 176.300 0.082 0.000 1.026 367 R CA -0.917 55.247 56.100 0.106 0.000 1.058 367 R CB 1.284 31.637 30.300 0.089 0.000 1.078 367 R HN 0.617 nan 8.270 nan 0.000 0.509 368 K N 0.474 120.916 120.400 0.071 0.000 2.167 368 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 368 K C -0.187 176.444 176.600 0.051 0.000 1.052 368 K CA 0.824 57.148 56.287 0.063 0.000 0.956 368 K CB -0.177 32.360 32.500 0.061 0.000 0.735 368 K HN 0.792 nan 8.250 nan 0.000 0.451 369 N N -0.326 118.401 118.700 0.044 0.000 3.261 369 N HA 0.233 4.973 4.740 -0.000 0.000 0.248 369 N C -1.924 173.595 175.510 0.015 0.000 1.498 369 N CA -1.059 52.011 53.050 0.032 0.000 0.884 369 N CB 1.195 39.706 38.487 0.039 0.000 1.428 369 N HN 0.012 nan 8.380 nan 0.000 0.517 370 L N 1.040 122.259 121.223 -0.007 0.000 2.680 370 L HA 0.421 4.761 4.340 -0.000 0.000 0.260 370 L C -1.474 175.354 176.870 -0.070 0.000 0.975 370 L CA -0.458 54.353 54.840 -0.048 0.000 0.920 370 L CB 0.711 42.724 42.059 -0.076 0.000 1.234 370 L HN 0.696 nan 8.230 nan 0.000 0.429 371 L N 3.912 125.079 121.223 -0.093 0.000 2.485 371 L HA 0.057 4.397 4.340 -0.000 0.000 0.275 371 L C 1.881 178.598 176.870 -0.255 0.000 1.207 371 L CA 0.500 55.251 54.840 -0.149 0.000 0.855 371 L CB 1.228 43.163 42.059 -0.207 0.000 1.114 371 L HN 0.790 nan 8.230 nan 0.000 0.485 372 T N 0.727 115.135 114.554 -0.243 0.000 2.453 372 T HA -0.183 4.167 4.350 -0.000 0.000 0.243 372 T C 1.585 175.971 174.700 -0.524 0.000 1.254 372 T CA 0.798 62.693 62.100 -0.342 0.000 1.327 372 T CB -0.033 68.740 68.868 -0.158 0.000 0.885 372 T HN 0.409 nan 8.240 nan 0.000 0.391 373 K N 2.555 122.768 120.400 -0.312 0.000 1.992 373 K HA 0.071 4.391 4.320 -0.000 0.000 0.227 373 K C -1.908 174.533 176.600 -0.266 0.000 1.016 373 K CA 0.462 56.595 56.287 -0.256 0.000 1.059 373 K CB -1.435 30.978 32.500 -0.145 0.000 0.752 373 K HN 0.340 nan 8.250 nan 0.000 0.449 374 P HA -0.032 nan 4.420 nan 0.000 0.264 374 P C -1.103 176.120 177.300 -0.129 0.000 1.236 374 P CA 0.415 63.450 63.100 -0.108 0.000 0.811 374 P CB 0.019 31.668 31.700 -0.086 0.000 0.840 375 H N 2.778 121.800 119.070 -0.080 0.000 3.184 375 H HA 0.073 4.628 4.556 -0.000 0.000 0.274 375 H C 0.139 175.420 175.328 -0.078 0.000 0.962 375 H CA 0.783 56.744 56.048 -0.144 0.000 1.441 375 H CB 0.061 29.729 29.762 -0.157 0.000 1.518 375 H HN 0.110 nan 8.280 nan 0.000 0.539 376 V N 2.897 122.803 119.914 -0.013 0.000 2.686 376 V HA 0.500 4.620 4.120 -0.000 0.000 0.306 376 V C 0.041 176.127 176.094 -0.013 0.000 1.065 376 V CA -1.018 61.288 62.300 0.010 0.000 0.894 376 V CB 1.869 33.671 31.823 -0.034 0.000 1.004 376 V HN 0.854 nan 8.190 nan 0.000 0.424 377 A N 3.153 125.992 122.820 0.031 0.000 2.306 377 A HA 0.749 5.068 4.320 -0.000 0.000 0.330 377 A C 0.529 178.124 177.584 0.018 0.000 1.146 377 A CA -0.513 51.541 52.037 0.028 0.000 0.827 377 A CB 0.375 19.428 19.000 0.089 0.000 1.178 377 A HN 1.061 nan 8.150 nan 0.000 0.490 378 N N -0.437 118.278 118.700 0.025 0.000 2.727 378 N HA -0.128 4.612 4.740 -0.000 0.000 0.251 378 N C -0.501 175.021 175.510 0.020 0.000 1.040 378 N CA 0.855 53.922 53.050 0.027 0.000 0.712 378 N CB -1.275 37.227 38.487 0.024 0.000 0.912 378 N HN 0.434 nan 8.380 nan 0.000 0.545 379 V N 0.619 120.546 119.914 0.022 0.000 2.607 379 V HA 0.134 4.254 4.120 -0.000 0.000 0.289 379 V C 1.383 177.510 176.094 0.055 0.000 1.053 379 V CA -0.178 62.138 62.300 0.027 0.000 0.996 379 V CB 1.738 33.566 31.823 0.008 0.000 0.995 379 V HN 0.203 nan 8.190 nan 0.000 0.476 380 D N 2.037 122.480 120.400 0.072 0.000 2.527 380 D HA 0.102 4.741 4.640 -0.000 0.000 0.249 380 D C 0.417 176.776 176.300 0.100 0.000 1.029 380 D CA 0.654 54.708 54.000 0.089 0.000 0.951 380 D CB 0.529 41.391 40.800 0.103 0.000 1.093 380 D HN 0.636 nan 8.370 nan 0.000 0.464 381 Q N 0.242 120.105 119.800 0.106 0.000 2.445 381 Q HA 0.630 4.970 4.340 -0.000 0.000 0.281 381 Q C -1.041 175.014 176.000 0.091 0.000 1.101 381 Q CA -0.820 55.047 55.803 0.106 0.000 0.833 381 Q CB 3.251 32.060 28.738 0.117 0.000 1.416 381 Q HN -0.170 nan 8.270 nan 0.000 0.451 382 V N 1.779 121.741 119.914 0.080 0.000 2.487 382 V HA 0.390 4.510 4.120 -0.000 0.000 0.298 382 V C -0.620 175.474 176.094 0.000 0.000 1.028 382 V CA -0.549 61.792 62.300 0.068 0.000 0.860 382 V CB 1.463 33.363 31.823 0.128 0.000 0.991 382 V HN 0.625 nan 8.190 nan 0.000 0.427 383 I N 5.721 126.280 120.570 -0.017 0.000 2.282 383 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 383 I C 0.008 176.047 176.117 -0.130 0.000 1.090 383 I CA -0.157 61.106 61.300 -0.062 0.000 1.231 383 I CB 0.839 38.830 38.000 -0.016 0.000 1.434 383 I HN 0.399 nan 8.210 nan 0.000 0.487 384 L N 8.013 129.121 121.223 -0.192 0.000 2.385 384 L HA 0.276 4.616 4.340 -0.000 0.000 0.285 384 L C -0.307 176.395 176.870 -0.279 0.000 1.125 384 L CA -0.309 54.351 54.840 -0.300 0.000 0.890 384 L CB 0.632 42.484 42.059 -0.345 0.000 1.251 384 L HN 0.288 nan 8.230 nan 0.000 0.445 385 V N 6.004 125.763 119.914 -0.259 0.000 2.427 385 V HA 0.193 4.313 4.120 -0.000 0.000 0.268 385 V C 0.366 176.345 176.094 -0.191 0.000 1.046 385 V CA -0.273 61.917 62.300 -0.184 0.000 0.970 385 V CB 1.323 33.070 31.823 -0.127 0.000 1.001 385 V HN 0.409 nan 8.190 nan 0.000 0.476 386 V N 4.242 124.068 119.914 -0.147 0.000 2.715 386 V HA 0.614 4.734 4.120 -0.000 0.000 0.310 386 V C 0.201 176.278 176.094 -0.029 0.000 1.054 386 V CA -0.345 61.888 62.300 -0.111 0.000 0.928 386 V CB 2.401 34.132 31.823 -0.153 0.000 1.007 386 V HN 0.874 nan 8.190 nan 0.000 0.437 387 T N 1.515 116.074 114.554 0.009 0.000 2.907 387 T HA 0.449 4.798 4.350 -0.000 0.000 0.292 387 T C 0.378 175.122 174.700 0.073 0.000 1.043 387 T CA 0.052 62.203 62.100 0.086 0.000 1.003 387 T CB 1.884 70.803 68.868 0.086 0.000 1.084 387 T HN 0.726 nan 8.240 nan 0.000 0.483 388 V N 0.609 120.587 119.914 0.107 0.000 3.604 388 V HA 0.521 4.640 4.120 -0.000 0.000 0.277 388 V C 1.207 177.349 176.094 0.080 0.000 1.399 388 V CA 0.533 62.834 62.300 0.002 0.000 1.034 388 V CB 0.101 31.794 31.823 -0.217 0.000 0.824 388 V HN 0.707 nan 8.190 nan 0.000 0.439 389 K N -1.107 119.430 120.400 0.228 0.000 2.401 389 K HA 0.301 4.621 4.320 -0.000 0.000 0.230 389 K C 1.944 178.619 176.600 0.126 0.000 1.183 389 K CA 0.255 56.666 56.287 0.207 0.000 0.798 389 K CB 0.178 32.889 32.500 0.352 0.000 1.455 389 K HN 0.158 nan 8.250 nan 0.000 0.430 390 M N 1.385 121.050 119.600 0.109 0.000 2.494 390 M HA -0.032 4.448 4.480 -0.000 0.000 0.270 390 M C -0.789 175.545 176.300 0.056 0.000 1.092 390 M CA 1.572 56.908 55.300 0.060 0.000 1.085 390 M CB -1.972 30.646 32.600 0.030 0.000 1.211 390 M HN 0.004 nan 8.290 nan 0.000 0.481 391 P HA -0.149 nan 4.420 nan 0.000 0.216 391 P C -0.364 176.971 177.300 0.058 0.000 1.153 391 P CA 1.048 64.177 63.100 0.049 0.000 0.858 391 P CB 0.032 31.757 31.700 0.042 0.000 0.789 392 E N -0.803 119.438 120.200 0.067 0.000 4.734 392 E HA -0.116 4.234 4.350 -0.000 0.000 0.167 392 E C -1.073 175.567 176.600 0.067 0.000 1.498 392 E CA 0.508 56.947 56.400 0.066 0.000 1.080 392 E CB -1.789 27.947 29.700 0.060 0.000 1.040 392 E HN 0.087 nan 8.360 nan 0.000 0.357 393 T N 2.891 117.481 114.554 0.061 0.000 2.762 393 T HA 0.322 4.672 4.350 -0.000 0.000 0.303 393 T C 0.476 175.224 174.700 0.081 0.000 0.977 393 T CA 0.210 62.352 62.100 0.070 0.000 0.961 393 T CB 0.651 69.541 68.868 0.037 0.000 0.944 393 T HN 0.426 nan 8.240 nan 0.000 0.481 394 S N 2.411 118.180 115.700 0.114 0.000 2.593 394 S HA 0.084 4.554 4.470 -0.000 0.000 0.269 394 S C 1.911 176.610 174.600 0.166 0.000 1.334 394 S CA -0.152 58.129 58.200 0.136 0.000 1.015 394 S CB 0.766 64.059 63.200 0.156 0.000 0.912 394 S HN 0.781 nan 8.310 nan 0.000 0.541 395 T N -0.835 113.831 114.554 0.186 0.000 2.803 395 T HA -0.241 4.109 4.350 -0.000 0.000 0.269 395 T C 1.426 176.272 174.700 0.244 0.000 1.052 395 T CA 1.500 63.741 62.100 0.235 0.000 1.136 395 T CB -0.976 68.048 68.868 0.259 0.000 0.864 395 T HN 0.741 nan 8.240 nan 0.000 0.467 396 Y N 2.309 122.684 120.300 0.125 0.000 2.049 396 Y HA -0.095 4.455 4.550 -0.000 0.000 0.277 396 Y C 2.215 178.172 175.900 0.095 0.000 1.143 396 Y CA 1.365 59.533 58.100 0.112 0.000 1.115 396 Y CB -0.502 38.005 38.460 0.078 0.000 0.975 396 Y HN 0.096 nan 8.280 nan 0.000 0.487 397 I N 0.621 121.277 120.570 0.143 0.000 2.264 397 I HA -0.331 3.839 4.170 -0.000 0.000 0.248 397 I C 2.488 178.647 176.117 0.069 0.000 1.111 397 I CA 1.627 62.954 61.300 0.046 0.000 1.382 397 I CB -1.337 36.781 38.000 0.196 0.000 1.060 397 I HN 0.413 nan 8.210 nan 0.000 0.418 398 I N 0.625 121.238 120.570 0.073 0.000 2.179 398 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 398 I C 2.169 178.253 176.117 -0.054 0.000 1.088 398 I CA 1.475 62.769 61.300 -0.010 0.000 1.357 398 I CB -0.528 37.393 38.000 -0.132 0.000 1.051 398 I HN 0.175 nan 8.210 nan 0.000 0.409 399 D N 0.853 121.246 120.400 -0.012 0.000 2.144 399 D HA -0.195 4.445 4.640 -0.000 0.000 0.199 399 D C 2.077 178.248 176.300 -0.216 0.000 0.984 399 D CA 1.137 55.099 54.000 -0.064 0.000 0.834 399 D CB -0.216 40.649 40.800 0.108 0.000 0.955 399 D HN 0.291 nan 8.370 nan 0.000 0.465 400 K N -0.454 119.766 120.400 -0.301 0.000 2.283 400 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 400 K C 1.855 178.209 176.600 -0.409 0.000 1.048 400 K CA 0.480 56.528 56.287 -0.398 0.000 0.948 400 K CB -0.079 32.076 32.500 -0.575 0.000 0.742 400 K HN 0.073 nan 8.250 nan 0.000 0.458 401 F N 0.537 120.296 119.950 -0.319 0.000 2.335 401 F HA -0.018 4.509 4.527 -0.000 0.000 0.296 401 F C 1.764 177.293 175.800 -0.450 0.000 1.091 401 F CA 0.518 58.308 58.000 -0.351 0.000 1.399 401 F CB 0.223 39.079 39.000 -0.240 0.000 1.067 401 F HN -0.061 nan 8.300 nan 0.000 0.520 402 L N -1.214 119.865 121.223 -0.240 0.000 2.156 402 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 402 L C 2.267 178.925 176.870 -0.353 0.000 1.095 402 L CA 0.361 54.988 54.840 -0.354 0.000 0.770 402 L CB -0.584 41.227 42.059 -0.413 0.000 0.914 402 L HN -0.071 nan 8.230 nan 0.000 0.439 403 V N 0.307 119.997 119.914 -0.373 0.000 2.287 403 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 403 V C 2.398 178.197 176.094 -0.492 0.000 1.053 403 V CA 1.769 63.873 62.300 -0.326 0.000 1.027 403 V CB -0.304 31.411 31.823 -0.179 0.000 0.646 403 V HN 0.344 nan 8.190 nan 0.000 0.447 404 L N -0.264 120.606 121.223 -0.587 0.000 2.131 404 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 404 L C 2.637 179.031 176.870 -0.793 0.000 1.092 404 L CA 1.461 55.809 54.840 -0.820 0.000 0.759 404 L CB -0.704 40.559 42.059 -1.327 0.000 0.903 404 L HN 0.383 nan 8.230 nan 0.000 0.435 405 A N -0.360 122.090 122.820 -0.617 0.000 1.872 405 A HA -0.207 4.113 4.320 -0.000 0.000 0.214 405 A C 2.166 179.662 177.584 -0.147 0.000 1.187 405 A CA 1.513 53.396 52.037 -0.257 0.000 0.614 405 A CB -0.369 18.537 19.000 -0.157 0.000 0.826 405 A HN 0.286 nan 8.150 nan 0.000 0.442 406 E N -0.074 120.017 120.200 -0.183 0.000 2.153 406 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 406 E C 1.990 178.489 176.600 -0.169 0.000 0.988 406 E CA 1.508 57.880 56.400 -0.047 0.000 0.811 406 E CB -0.154 29.606 29.700 0.101 0.000 0.746 406 E HN 0.663 nan 8.360 nan 0.000 0.466 407 K N -0.036 119.974 120.400 -0.652 0.000 2.155 407 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 407 K C 0.977 177.458 176.600 -0.198 0.000 1.052 407 K CA 1.061 56.895 56.287 -0.755 0.000 0.948 407 K CB 0.072 31.999 32.500 -0.955 0.000 0.728 407 K HN 0.041 nan 8.250 nan 0.000 0.448 408 N N 1.804 120.433 118.700 -0.118 0.000 2.314 408 N HA -0.021 4.719 4.740 -0.000 0.000 0.200 408 N C -1.008 174.533 175.510 0.052 0.000 1.135 408 N CA 0.293 53.357 53.050 0.022 0.000 0.835 408 N CB 0.456 39.028 38.487 0.142 0.000 0.989 408 N HN 0.232 nan 8.380 nan 0.000 0.478 409 E N 0.754 120.980 120.200 0.044 0.000 2.210 409 E HA -0.196 4.154 4.350 -0.000 0.000 0.201 409 E C -0.772 175.878 176.600 0.082 0.000 1.339 409 E CA 0.455 56.900 56.400 0.075 0.000 0.699 409 E CB -1.407 28.340 29.700 0.078 0.000 1.126 409 E HN 0.415 nan 8.360 nan 0.000 0.355 410 L N 0.409 121.685 121.223 0.088 0.000 2.333 410 L HA 0.434 4.774 4.340 -0.000 0.000 0.269 410 L C 0.898 177.837 176.870 0.114 0.000 1.010 410 L CA -1.180 53.722 54.840 0.103 0.000 0.818 410 L CB 1.449 43.586 42.059 0.129 0.000 1.306 410 L HN 0.041 nan 8.230 nan 0.000 0.430 411 E N 1.135 121.405 120.200 0.117 0.000 2.366 411 E HA 0.316 4.666 4.350 -0.000 0.000 0.266 411 E C -0.797 175.877 176.600 0.125 0.000 1.051 411 E CA 0.100 56.581 56.400 0.134 0.000 0.884 411 E CB 1.577 31.355 29.700 0.131 0.000 1.006 411 E HN 0.472 nan 8.360 nan 0.000 0.417 412 T N 1.091 115.738 114.554 0.154 0.000 2.921 412 T HA 0.381 4.730 4.350 -0.000 0.000 0.297 412 T C -0.758 173.964 174.700 0.036 0.000 1.013 412 T CA -0.604 61.531 62.100 0.060 0.000 0.990 412 T CB 1.392 70.207 68.868 -0.088 0.000 1.023 412 T HN 0.103 nan 8.240 nan 0.000 0.447 413 V N 3.836 123.697 119.914 -0.088 0.000 2.376 413 V HA 0.459 4.579 4.120 -0.000 0.000 0.287 413 V C -0.006 175.957 176.094 -0.219 0.000 1.015 413 V CA -0.831 61.339 62.300 -0.217 0.000 0.834 413 V CB 1.475 33.072 31.823 -0.376 0.000 1.001 413 V HN 0.909 nan 8.190 nan 0.000 0.428 414 M N 5.121 124.597 119.600 -0.206 0.000 2.162 414 M HA 0.466 4.946 4.480 -0.000 0.000 0.356 414 M C -1.084 175.103 176.300 -0.189 0.000 1.303 414 M CA -0.057 55.109 55.300 -0.223 0.000 1.116 414 M CB 1.126 33.587 32.600 -0.233 0.000 1.632 414 M HN 0.475 nan 8.290 nan 0.000 0.469 415 V N 7.706 127.516 119.914 -0.172 0.000 2.284 415 V HA 0.305 4.425 4.120 -0.000 0.000 0.274 415 V C 0.012 176.053 176.094 -0.089 0.000 1.023 415 V CA -0.498 61.727 62.300 -0.124 0.000 0.808 415 V CB 1.044 32.800 31.823 -0.110 0.000 1.035 415 V HN 0.739 nan 8.190 nan 0.000 0.445 416 I N 5.134 125.671 120.570 -0.055 0.000 2.372 416 I HA 0.150 4.320 4.170 -0.000 0.000 0.298 416 I C 0.930 177.076 176.117 0.048 0.000 1.137 416 I CA 0.467 61.765 61.300 -0.004 0.000 1.314 416 I CB -0.196 37.811 38.000 0.012 0.000 1.444 416 I HN 0.649 nan 8.210 nan 0.000 0.541 417 N N 5.324 124.050 118.700 0.044 0.000 2.418 417 N HA 0.148 4.888 4.740 -0.000 0.000 0.283 417 N C 0.138 175.678 175.510 0.050 0.000 1.267 417 N CA -0.627 52.443 53.050 0.033 0.000 0.975 417 N CB 0.613 39.097 38.487 -0.005 0.000 1.167 417 N HN 0.424 nan 8.380 nan 0.000 0.581 418 K N 0.043 120.408 120.400 -0.058 0.000 3.016 418 K HA -0.178 4.142 4.320 -0.000 0.000 0.262 418 K C 0.873 177.162 176.600 -0.519 0.000 1.043 418 K CA 0.136 56.291 56.287 -0.221 0.000 0.761 418 K CB -0.851 31.523 32.500 -0.210 0.000 1.230 418 K HN 0.595 nan 8.250 nan 0.000 0.485 419 M N 0.702 120.175 119.600 -0.211 0.000 2.267 419 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 419 M C 1.576 177.746 176.300 -0.218 0.000 1.063 419 M CA 1.820 57.062 55.300 -0.096 0.000 1.090 419 M CB -0.662 31.989 32.600 0.085 0.000 1.392 419 M HN 0.319 nan 8.290 nan 0.000 0.422 420 D N -0.917 119.348 120.400 -0.224 0.000 2.363 420 D HA -0.081 4.558 4.640 -0.000 0.000 0.226 420 D C 1.311 177.487 176.300 -0.206 0.000 1.020 420 D CA 0.430 54.336 54.000 -0.157 0.000 0.892 420 D CB 0.018 40.754 40.800 -0.107 0.000 0.900 420 D HN 0.272 nan 8.370 nan 0.000 0.531 421 L N -0.275 120.703 121.223 -0.410 0.000 2.858 421 L HA 0.198 4.538 4.340 -0.000 0.000 0.251 421 L C -0.575 176.163 176.870 -0.220 0.000 1.149 421 L CA -0.286 54.360 54.840 -0.323 0.000 0.955 421 L CB -0.012 41.829 42.059 -0.362 0.000 1.289 421 L HN -0.099 nan 8.230 nan 0.000 0.542 422 Y N 0.220 120.523 120.300 0.004 0.000 2.304 422 Y HA 0.398 4.948 4.550 -0.000 0.000 0.328 422 Y C 0.819 176.723 175.900 0.007 0.000 1.123 422 Y CA -1.950 56.154 58.100 0.007 0.000 1.218 422 Y CB 0.298 38.762 38.460 0.007 0.000 1.207 422 Y HN 0.175 nan 8.280 nan 0.000 0.495 423 D N -0.142 120.373 120.400 0.191 0.000 2.511 423 D HA 0.146 4.786 4.640 -0.000 0.000 0.283 423 D C 0.780 177.130 176.300 0.084 0.000 1.198 423 D CA -0.206 53.856 54.000 0.104 0.000 1.097 423 D CB 0.506 41.350 40.800 0.074 0.000 1.160 423 D HN 0.291 nan 8.370 nan 0.000 0.589 424 E N -0.241 119.990 120.200 0.052 0.000 2.028 424 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 424 E C 1.629 178.242 176.600 0.022 0.000 0.984 424 E CA 1.022 57.443 56.400 0.035 0.000 0.800 424 E CB -0.490 29.225 29.700 0.026 0.000 0.758 424 E HN 0.464 nan 8.360 nan 0.000 0.448 425 D N 1.230 121.643 120.400 0.021 0.000 2.104 425 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 425 D C 1.493 177.784 176.300 -0.014 0.000 0.994 425 D CA 1.169 55.174 54.000 0.008 0.000 0.830 425 D CB -0.289 40.520 40.800 0.015 0.000 0.959 425 D HN 0.136 nan 8.370 nan 0.000 0.452 426 D N 0.742 121.141 120.400 -0.002 0.000 2.106 426 D HA -0.132 4.508 4.640 -0.000 0.000 0.191 426 D C 2.365 178.544 176.300 -0.201 0.000 0.997 426 D CA 0.579 54.533 54.000 -0.076 0.000 0.834 426 D CB -0.545 40.309 40.800 0.090 0.000 0.956 426 D HN 0.207 nan 8.370 nan 0.000 0.448 427 L N 0.078 121.250 121.223 -0.086 0.000 2.083 427 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 427 L C 2.571 179.394 176.870 -0.077 0.000 1.083 427 L CA 0.910 55.700 54.840 -0.083 0.000 0.752 427 L CB -0.363 41.704 42.059 0.014 0.000 0.899 427 L HN 0.012 nan 8.230 nan 0.000 0.433 428 R N 0.825 121.297 120.500 -0.047 0.000 2.103 428 R HA -0.228 4.112 4.340 -0.000 0.000 0.242 428 R C 2.231 178.504 176.300 -0.044 0.000 1.142 428 R CA 1.766 57.847 56.100 -0.031 0.000 0.960 428 R CB -0.013 30.277 30.300 -0.016 0.000 0.858 428 R HN 0.271 nan 8.270 nan 0.000 0.439 429 K N -0.636 119.717 120.400 -0.078 0.000 2.217 429 K HA -0.043 4.277 4.320 -0.000 0.000 0.202 429 K C 1.856 178.400 176.600 -0.092 0.000 1.051 429 K CA 1.026 57.266 56.287 -0.078 0.000 0.952 429 K CB 0.178 32.617 32.500 -0.101 0.000 0.736 429 K HN 0.019 nan 8.250 nan 0.000 0.453 430 V N 1.037 120.861 119.914 -0.149 0.000 2.427 430 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 430 V C 2.188 178.260 176.094 -0.035 0.000 1.051 430 V CA 1.575 63.801 62.300 -0.122 0.000 1.048 430 V CB -0.404 31.330 31.823 -0.147 0.000 0.666 430 V HN 0.252 nan 8.190 nan 0.000 0.456 431 R N -0.114 120.370 120.500 -0.026 0.000 2.073 431 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 431 R C 2.383 178.693 176.300 0.017 0.000 1.134 431 R CA 1.737 57.838 56.100 0.002 0.000 0.952 431 R CB -0.289 30.011 30.300 0.000 0.000 0.850 431 R HN 0.595 nan 8.270 nan 0.000 0.433 432 E N 0.449 120.657 120.200 0.012 0.000 2.130 432 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 432 E C 2.014 178.652 176.600 0.064 0.000 0.998 432 E CA 1.048 57.465 56.400 0.028 0.000 0.806 432 E CB -0.050 29.664 29.700 0.023 0.000 0.738 432 E HN 0.325 nan 8.360 nan 0.000 0.459 433 L N 0.561 121.834 121.223 0.083 0.000 2.072 433 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 433 L C 2.316 179.316 176.870 0.216 0.000 1.079 433 L CA 1.120 56.073 54.840 0.188 0.000 0.752 433 L CB -0.327 41.803 42.059 0.118 0.000 0.906 433 L HN 0.130 nan 8.230 nan 0.000 0.436 434 E N -0.103 120.166 120.200 0.115 0.000 2.077 434 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 434 E C 1.916 178.567 176.600 0.086 0.000 0.989 434 E CA 1.251 57.713 56.400 0.103 0.000 0.800 434 E CB 0.020 29.755 29.700 0.058 0.000 0.746 434 E HN 0.319 nan 8.360 nan 0.000 0.452 435 E N 1.306 121.539 120.200 0.055 0.000 2.048 435 E HA -0.226 4.124 4.350 -0.000 0.000 0.202 435 E C 1.817 178.412 176.600 -0.008 0.000 1.021 435 E CA 1.584 57.997 56.400 0.022 0.000 0.825 435 E CB -0.333 29.375 29.700 0.014 0.000 0.756 435 E HN 0.253 nan 8.360 nan 0.000 0.454 436 I N -0.929 119.612 120.570 -0.048 0.000 2.113 436 I HA -0.263 3.907 4.170 -0.000 0.000 0.238 436 I C 1.907 177.837 176.117 -0.312 0.000 1.070 436 I CA 1.527 62.681 61.300 -0.243 0.000 1.332 436 I CB -0.334 37.379 38.000 -0.477 0.000 1.044 436 I HN 0.194 nan 8.210 nan 0.000 0.402 437 Y N -0.411 119.927 120.300 0.064 0.000 2.523 437 Y HA 0.012 4.562 4.550 -0.000 0.000 0.279 437 Y C 2.672 178.619 175.900 0.078 0.000 1.139 437 Y CA 0.489 58.648 58.100 0.097 0.000 1.296 437 Y CB -0.478 38.047 38.460 0.107 0.000 1.045 437 Y HN 0.072 nan 8.280 nan 0.000 0.538 438 S N 0.630 116.425 115.700 0.158 0.000 2.401 438 S HA -0.255 4.215 4.470 -0.000 0.000 0.236 438 S C 2.162 176.803 174.600 0.069 0.000 1.058 438 S CA 1.947 60.208 58.200 0.100 0.000 1.151 438 S CB -0.949 62.286 63.200 0.059 0.000 1.049 438 S HN 0.604 nan 8.310 nan 0.000 0.432 439 G N -0.356 108.463 108.800 0.031 0.000 3.327 439 G HA2 0.396 4.356 3.960 -0.000 0.000 0.240 439 G HA3 0.396 4.356 3.960 -0.000 0.000 0.240 439 G C 0.845 175.715 174.900 -0.050 0.000 1.222 439 G CA -0.062 45.036 45.100 -0.004 0.000 0.871 439 G HN 0.527 nan 8.290 nan 0.000 0.525 440 L N -2.227 118.967 121.223 -0.048 0.000 2.730 440 L HA 0.431 4.771 4.340 -0.000 0.000 0.236 440 L C -0.247 176.275 176.870 -0.580 0.000 1.061 440 L CA 0.064 54.750 54.840 -0.256 0.000 0.898 440 L CB 0.597 42.595 42.059 -0.102 0.000 1.270 440 L HN 0.067 nan 8.230 nan 0.000 0.500 441 Y N -0.869 119.468 120.300 0.063 0.000 2.571 441 Y HA 0.438 4.988 4.550 -0.000 0.000 0.341 441 Y C -2.537 173.371 175.900 0.014 0.000 1.076 441 Y CA -2.446 55.673 58.100 0.031 0.000 1.029 441 Y CB 0.957 39.422 38.460 0.010 0.000 1.308 441 Y HN -0.248 nan 8.280 nan 0.000 0.461 442 P HA 0.316 nan 4.420 nan 0.000 0.271 442 P C -0.958 176.318 177.300 -0.040 0.000 1.218 442 P CA 0.287 63.413 63.100 0.044 0.000 0.780 442 P CB 0.648 32.334 31.700 -0.023 0.000 0.901 443 I N 1.741 122.289 120.570 -0.037 0.000 2.569 443 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 443 I C -0.524 175.561 176.117 -0.054 0.000 1.088 443 I CA -1.134 60.133 61.300 -0.055 0.000 1.047 443 I CB 2.326 40.332 38.000 0.010 0.000 1.237 443 I HN 0.078 nan 8.210 nan 0.000 0.421 444 V N 3.202 123.065 119.914 -0.085 0.000 2.638 444 V HA 0.577 4.696 4.120 -0.000 0.000 0.306 444 V C -0.757 175.322 176.094 -0.025 0.000 1.052 444 V CA -0.723 61.552 62.300 -0.042 0.000 0.885 444 V CB 1.852 33.644 31.823 -0.052 0.000 0.999 444 V HN 0.678 nan 8.190 nan 0.000 0.424 445 K N 3.994 124.397 120.400 0.004 0.000 2.205 445 K HA 0.714 5.034 4.320 -0.000 0.000 0.279 445 K C 0.107 176.717 176.600 0.016 0.000 1.027 445 K CA -0.040 56.261 56.287 0.023 0.000 0.932 445 K CB 1.605 34.131 32.500 0.043 0.000 1.032 445 K HN 1.062 nan 8.250 nan 0.000 0.466 446 T N -2.162 112.402 114.554 0.017 0.000 2.754 446 T HA 0.464 4.814 4.350 -0.000 0.000 0.296 446 T C -0.959 173.736 174.700 -0.008 0.000 1.205 446 T CA -0.945 61.156 62.100 0.000 0.000 1.009 446 T CB 1.799 70.659 68.868 -0.013 0.000 1.368 446 T HN 0.361 nan 8.240 nan 0.000 0.509 447 S N -0.837 114.851 115.700 -0.020 0.000 2.706 447 S HA 0.591 5.061 4.470 -0.000 0.000 0.270 447 S C 1.002 175.584 174.600 -0.029 0.000 1.163 447 S CA -0.053 58.125 58.200 -0.036 0.000 1.042 447 S CB 0.757 63.930 63.200 -0.045 0.000 1.079 447 S HN 1.306 nan 8.310 nan 0.000 0.474 448 A N 5.109 127.912 122.820 -0.028 0.000 2.070 448 A HA -0.010 4.310 4.320 -0.000 0.000 0.220 448 A C 2.076 179.649 177.584 -0.018 0.000 1.159 448 A CA 1.166 53.192 52.037 -0.018 0.000 0.656 448 A CB -0.229 18.762 19.000 -0.014 0.000 0.800 448 A HN 0.677 nan 8.150 nan 0.000 0.453 449 K N -0.871 119.512 120.400 -0.028 0.000 2.019 449 K HA 0.002 4.321 4.320 -0.000 0.000 0.209 449 K C 2.159 178.745 176.600 -0.023 0.000 1.032 449 K CA 1.612 57.883 56.287 -0.027 0.000 0.947 449 K CB -1.355 31.122 32.500 -0.037 0.000 0.757 449 K HN 0.379 nan 8.250 nan 0.000 0.444 450 T N -0.327 114.210 114.554 -0.028 0.000 2.544 450 T HA -0.157 4.193 4.350 -0.000 0.000 0.264 450 T C 1.419 176.109 174.700 -0.017 0.000 1.096 450 T CA 2.591 64.677 62.100 -0.023 0.000 1.181 450 T CB -0.434 68.419 68.868 -0.025 0.000 0.864 450 T HN 0.624 nan 8.240 nan 0.000 0.415 451 G N -0.157 108.633 108.800 -0.017 0.000 2.485 451 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.181 451 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.181 451 G C 0.278 175.169 174.900 -0.015 0.000 0.999 451 G CA 0.070 45.161 45.100 -0.014 0.000 0.721 451 G HN 0.545 nan 8.290 nan 0.000 0.486 452 M N 1.643 121.234 119.600 -0.013 0.000 2.243 452 M HA 0.346 4.826 4.480 -0.000 0.000 0.365 452 M C 1.734 178.028 176.300 -0.009 0.000 1.327 452 M CA 2.654 57.949 55.300 -0.009 0.000 0.918 452 M CB 0.254 32.851 32.600 -0.005 0.000 1.894 452 M HN 1.632 nan 8.290 nan 0.000 0.473 453 G N 4.007 112.802 108.800 -0.008 0.000 2.353 453 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.258 453 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.258 453 G C 0.522 175.411 174.900 -0.019 0.000 1.013 453 G CA 0.728 45.823 45.100 -0.007 0.000 0.622 453 G HN 0.724 nan 8.290 nan 0.000 0.535 454 I N 1.220 121.774 120.570 -0.026 0.000 2.185 454 I HA -0.125 4.045 4.170 -0.000 0.000 0.246 454 I C 2.502 178.578 176.117 -0.069 0.000 1.088 454 I CA 2.509 63.785 61.300 -0.040 0.000 1.347 454 I CB -0.306 37.675 38.000 -0.031 0.000 1.041 454 I HN 0.374 nan 8.210 nan 0.000 0.415 455 E N 0.180 120.342 120.200 -0.064 0.000 2.047 455 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 455 E C 2.188 178.728 176.600 -0.099 0.000 0.987 455 E CA 1.281 57.624 56.400 -0.094 0.000 0.799 455 E CB -0.245 29.414 29.700 -0.068 0.000 0.752 455 E HN 0.490 nan 8.360 nan 0.000 0.449 456 E N -0.378 119.796 120.200 -0.043 0.000 2.171 456 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 456 E C 1.945 178.579 176.600 0.056 0.000 0.997 456 E CA 0.934 57.335 56.400 0.002 0.000 0.810 456 E CB -0.101 29.627 29.700 0.045 0.000 0.738 456 E HN 0.176 nan 8.360 nan 0.000 0.467 457 L N 1.430 122.663 121.223 0.017 0.000 2.027 457 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 457 L C 1.981 178.811 176.870 -0.066 0.000 1.074 457 L CA 1.838 56.699 54.840 0.035 0.000 0.745 457 L CB -0.287 41.751 42.059 -0.035 0.000 0.898 457 L HN -0.040 nan 8.230 nan 0.000 0.433 458 K N -0.643 119.590 120.400 -0.280 0.000 2.173 458 K HA -0.261 4.059 4.320 -0.000 0.000 0.207 458 K C 1.998 178.256 176.600 -0.570 0.000 1.046 458 K CA 1.631 57.502 56.287 -0.694 0.000 0.929 458 K CB -0.177 31.756 32.500 -0.945 0.000 0.720 458 K HN 0.254 nan 8.250 nan 0.000 0.453 459 E N 0.091 120.098 120.200 -0.322 0.000 2.110 459 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 459 E C 1.522 177.977 176.600 -0.242 0.000 0.988 459 E CA 1.330 57.557 56.400 -0.289 0.000 0.804 459 E CB -0.148 29.380 29.700 -0.286 0.000 0.745 459 E HN 0.388 nan 8.360 nan 0.000 0.458 460 Y N -0.772 119.456 120.300 -0.120 0.000 2.457 460 Y HA 0.020 4.570 4.550 -0.000 0.000 0.292 460 Y C 1.842 177.744 175.900 0.003 0.000 1.125 460 Y CA 0.501 58.576 58.100 -0.042 0.000 1.254 460 Y CB 0.104 38.550 38.460 -0.023 0.000 1.012 460 Y HN 0.008 nan 8.280 nan 0.000 0.555 461 L N -0.373 120.916 121.223 0.109 0.000 2.162 461 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 461 L C 0.856 177.911 176.870 0.308 0.000 1.086 461 L CA 0.469 55.446 54.840 0.227 0.000 0.778 461 L CB -0.273 41.908 42.059 0.203 0.000 0.928 461 L HN -0.128 nan 8.230 nan 0.000 0.446 462 K N 0.860 121.346 120.400 0.143 0.000 2.513 462 K HA -0.063 4.257 4.320 -0.000 0.000 0.275 462 K C 1.225 177.952 176.600 0.213 0.000 1.025 462 K CA 0.812 57.239 56.287 0.234 0.000 1.125 462 K CB -0.108 32.413 32.500 0.036 0.000 0.843 462 K HN 0.370 nan 8.250 nan 0.000 0.486 463 G N 2.848 111.793 108.800 0.243 0.000 2.322 463 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.264 463 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.264 463 G C -0.025 174.993 174.900 0.197 0.000 0.992 463 G CA 0.827 46.037 45.100 0.184 0.000 0.624 463 G HN 0.561 nan 8.290 nan 0.000 0.543 464 K N -0.287 120.244 120.400 0.219 0.000 2.139 464 K HA 0.725 5.045 4.320 -0.000 0.000 0.243 464 K C 0.036 176.782 176.600 0.243 0.000 0.983 464 K CA -0.961 55.447 56.287 0.201 0.000 0.890 464 K CB 1.628 34.231 32.500 0.173 0.000 1.090 464 K HN 0.136 nan 8.250 nan 0.000 0.445 465 I N 1.988 122.670 120.570 0.186 0.000 2.297 465 I HA 0.120 4.290 4.170 -0.000 0.000 0.291 465 I C -0.379 175.815 176.117 0.128 0.000 1.033 465 I CA -0.117 61.279 61.300 0.161 0.000 1.253 465 I CB 1.295 39.329 38.000 0.056 0.000 1.396 465 I HN 0.516 nan 8.210 nan 0.000 0.476 466 S N 3.713 119.500 115.700 0.144 0.000 2.664 466 S HA 0.578 5.048 4.470 -0.000 0.000 0.304 466 S C -0.190 174.449 174.600 0.065 0.000 1.099 466 S CA -0.639 57.635 58.200 0.122 0.000 1.003 466 S CB 2.245 65.556 63.200 0.187 0.000 1.092 466 S HN 0.628 nan 8.310 nan 0.000 0.525 467 T N 2.070 116.649 114.554 0.041 0.000 2.881 467 T HA 0.502 4.852 4.350 -0.000 0.000 0.290 467 T C -0.675 174.023 174.700 -0.004 0.000 1.000 467 T CA -0.742 61.352 62.100 -0.009 0.000 0.978 467 T CB 0.298 69.118 68.868 -0.080 0.000 0.997 467 T HN 0.481 nan 8.240 nan 0.000 0.443 468 M N 3.313 122.905 119.600 -0.013 0.000 2.255 468 M HA 0.692 5.172 4.480 -0.000 0.000 0.336 468 M C 0.011 176.274 176.300 -0.062 0.000 1.135 468 M CA -0.720 54.563 55.300 -0.028 0.000 1.145 468 M CB 1.244 33.838 32.600 -0.011 0.000 1.473 468 M HN 0.782 nan 8.290 nan 0.000 0.462 469 A N 1.288 124.029 122.820 -0.131 0.000 2.532 469 A HA 0.831 5.151 4.320 -0.000 0.000 0.296 469 A C -0.542 176.708 177.584 -0.557 0.000 1.058 469 A CA -0.082 51.826 52.037 -0.215 0.000 0.729 469 A CB 1.607 20.567 19.000 -0.065 0.000 1.285 469 A HN 1.093 nan 8.150 nan 0.000 0.396 470 G N 0.454 108.956 108.800 -0.497 0.000 2.358 470 G HA2 0.537 4.497 3.960 -0.000 0.000 0.301 470 G HA3 0.537 4.497 3.960 -0.000 0.000 0.301 470 G C -0.867 174.001 174.900 -0.053 0.000 1.539 470 G CA -0.896 43.912 45.100 -0.488 0.000 0.893 470 G HN 1.083 nan 8.290 nan 0.000 0.636 471 L N 0.937 122.197 121.223 0.062 0.000 2.554 471 L HA 0.088 4.428 4.340 -0.000 0.000 0.293 471 L C 1.313 178.220 176.870 0.061 0.000 1.252 471 L CA 0.032 54.943 54.840 0.117 0.000 0.862 471 L CB 0.149 42.274 42.059 0.111 0.000 1.113 471 L HN 0.562 nan 8.230 nan 0.000 0.510 472 S N 1.555 117.295 115.700 0.067 0.000 2.563 472 S HA 0.164 4.633 4.470 -0.000 0.000 0.294 472 S C 1.093 175.711 174.600 0.030 0.000 1.279 472 S CA 0.551 58.776 58.200 0.042 0.000 1.069 472 S CB 0.518 63.742 63.200 0.041 0.000 0.828 472 S HN 1.068 nan 8.310 nan 0.000 0.497 473 G N 1.668 110.479 108.800 0.018 0.000 2.148 473 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.254 473 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.254 473 G C 0.685 175.589 174.900 0.007 0.000 0.981 473 G CA 0.230 45.337 45.100 0.012 0.000 0.670 473 G HN 0.780 nan 8.290 nan 0.000 0.528 474 V N -0.017 119.898 119.914 0.002 0.000 2.970 474 V HA 0.416 4.536 4.120 -0.000 0.000 0.260 474 V C 2.021 178.107 176.094 -0.013 0.000 1.100 474 V CA 3.005 65.301 62.300 -0.006 0.000 1.122 474 V CB -0.106 31.700 31.823 -0.028 0.000 0.721 474 V HN 2.181 nan 8.190 nan 0.000 0.483 475 G N -0.611 108.181 108.800 -0.014 0.000 2.164 475 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.154 475 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.154 475 G C 0.644 175.537 174.900 -0.012 0.000 1.014 475 G CA 0.309 45.401 45.100 -0.014 0.000 0.683 475 G HN 0.434 nan 8.290 nan 0.000 0.500 476 K N 0.520 120.910 120.400 -0.015 0.000 2.032 476 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 476 K C 2.640 179.245 176.600 0.009 0.000 1.048 476 K CA 1.767 58.047 56.287 -0.011 0.000 0.927 476 K CB -0.237 32.252 32.500 -0.019 0.000 0.712 476 K HN 0.311 nan 8.250 nan 0.000 0.441 477 S N 0.302 116.008 115.700 0.009 0.000 2.387 477 S HA -0.085 4.385 4.470 -0.000 0.000 0.226 477 S C 2.031 176.644 174.600 0.022 0.000 1.026 477 S CA 1.301 59.512 58.200 0.018 0.000 0.972 477 S CB -0.089 63.119 63.200 0.013 0.000 0.814 477 S HN 0.191 nan 8.310 nan 0.000 0.477 478 S N 1.832 117.540 115.700 0.012 0.000 2.351 478 S HA -0.032 4.438 4.470 -0.000 0.000 0.220 478 S C 1.790 176.401 174.600 0.018 0.000 1.035 478 S CA 1.510 59.716 58.200 0.010 0.000 1.031 478 S CB -0.707 62.492 63.200 -0.001 0.000 0.928 478 S HN 0.463 nan 8.310 nan 0.000 0.433 479 L N 0.771 122.003 121.223 0.015 0.000 1.997 479 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 479 L C 2.460 179.360 176.870 0.050 0.000 1.074 479 L CA 1.200 56.052 54.840 0.020 0.000 0.763 479 L CB -0.633 41.434 42.059 0.013 0.000 0.890 479 L HN 0.282 nan 8.230 nan 0.000 0.434 480 L N 0.237 121.505 121.223 0.075 0.000 2.021 480 L HA -0.310 4.030 4.340 -0.000 0.000 0.215 480 L C 2.314 179.254 176.870 0.117 0.000 1.074 480 L CA 1.956 56.876 54.840 0.133 0.000 0.760 480 L CB -0.925 41.206 42.059 0.120 0.000 0.889 480 L HN 0.346 nan 8.230 nan 0.000 0.433 481 N N -0.535 118.207 118.700 0.070 0.000 2.331 481 N HA -0.079 4.661 4.740 -0.000 0.000 0.180 481 N C 1.433 176.970 175.510 0.046 0.000 1.019 481 N CA 1.014 54.097 53.050 0.055 0.000 0.881 481 N CB 0.102 38.609 38.487 0.034 0.000 0.972 481 N HN 0.473 nan 8.380 nan 0.000 0.435 482 A N -0.139 122.703 122.820 0.037 0.000 2.259 482 A HA 0.185 4.505 4.320 -0.000 0.000 0.208 482 A C 1.758 179.356 177.584 0.024 0.000 1.201 482 A CA 0.052 52.102 52.037 0.022 0.000 0.824 482 A CB -0.083 18.922 19.000 0.009 0.000 0.838 482 A HN 0.301 nan 8.150 nan 0.000 0.485 483 I N -1.901 118.697 120.570 0.045 0.000 3.366 483 I HA 0.129 4.299 4.170 -0.000 0.000 0.267 483 I C 0.365 176.527 176.117 0.074 0.000 1.149 483 I CA 0.287 61.609 61.300 0.036 0.000 1.436 483 I CB 0.334 38.330 38.000 -0.007 0.000 1.379 483 I HN 0.182 nan 8.210 nan 0.000 0.460 484 N N 1.974 120.739 118.700 0.107 0.000 2.664 484 N HA 0.279 5.019 4.740 -0.000 0.000 0.257 484 N C -2.616 172.938 175.510 0.074 0.000 1.108 484 N CA -1.418 51.692 53.050 0.100 0.000 0.822 484 N CB 1.842 40.431 38.487 0.169 0.000 1.199 484 N HN -0.160 nan 8.380 nan 0.000 0.529 485 P HA -0.041 nan 4.420 nan 0.000 0.257 485 P C 0.832 178.149 177.300 0.028 0.000 1.162 485 P CA 1.214 64.334 63.100 0.033 0.000 0.762 485 P CB 0.473 32.187 31.700 0.022 0.000 0.753 486 G N 2.419 111.235 108.800 0.026 0.000 2.352 486 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.204 486 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.204 486 G C -0.076 174.836 174.900 0.019 0.000 1.004 486 G CA -0.578 44.532 45.100 0.017 0.000 0.648 486 G HN 0.445 nan 8.290 nan 0.000 0.491 487 L N 1.839 123.083 121.223 0.035 0.000 2.416 487 L HA 0.539 4.879 4.340 -0.000 0.000 0.272 487 L C 0.510 177.401 176.870 0.034 0.000 1.161 487 L CA 0.121 54.982 54.840 0.035 0.000 0.845 487 L CB 0.924 43.029 42.059 0.077 0.000 1.119 487 L HN 0.459 nan 8.230 nan 0.000 0.464 488 K N 3.669 124.079 120.400 0.017 0.000 2.543 488 K HA 0.523 4.843 4.320 -0.000 0.000 0.255 488 K C -1.170 175.435 176.600 0.008 0.000 0.934 488 K CA -0.963 55.334 56.287 0.017 0.000 0.810 488 K CB 1.733 34.241 32.500 0.013 0.000 1.315 488 K HN 0.322 nan 8.250 nan 0.000 0.433 489 L N 1.699 122.929 121.223 0.010 0.000 2.468 489 L HA 0.308 4.648 4.340 -0.000 0.000 0.253 489 L C 0.904 177.777 176.870 0.004 0.000 1.237 489 L CA -0.802 54.041 54.840 0.004 0.000 0.823 489 L CB 0.184 42.246 42.059 0.005 0.000 1.124 489 L HN 0.537 nan 8.230 nan 0.000 0.504 505 T N 0.729 115.269 114.554 -0.024 0.000 3.514 505 T HA 0.456 4.806 4.350 -0.000 0.000 0.259 505 T C 0.926 175.628 174.700 0.003 0.000 1.466 505 T CA 0.283 62.376 62.100 -0.012 0.000 1.562 505 T CB -0.059 68.800 68.868 -0.014 0.000 0.924 505 T HN 0.733 nan 8.240 nan 0.000 0.678 506 T N -1.572 112.984 114.554 0.002 0.000 3.031 506 T HA 0.087 4.437 4.350 -0.000 0.000 0.254 506 T C 1.307 176.020 174.700 0.022 0.000 1.060 506 T CA 0.653 62.757 62.100 0.007 0.000 1.135 506 T CB -0.648 68.221 68.868 0.001 0.000 0.896 506 T HN 0.700 nan 8.240 nan 0.000 0.472 507 T N 1.524 116.098 114.554 0.032 0.000 2.940 507 T HA 0.598 4.948 4.350 -0.000 0.000 0.309 507 T C 0.801 175.556 174.700 0.092 0.000 1.056 507 T CA -0.390 61.750 62.100 0.067 0.000 1.137 507 T CB 0.666 69.577 68.868 0.070 0.000 0.976 507 T HN 0.552 nan 8.240 nan 0.000 0.547 508 A N 2.790 125.668 122.820 0.096 0.000 2.251 508 A HA 0.506 4.825 4.320 -0.000 0.000 0.277 508 A C 0.500 178.137 177.584 0.088 0.000 1.313 508 A CA -0.251 51.828 52.037 0.069 0.000 0.813 508 A CB -0.005 19.019 19.000 0.041 0.000 1.210 508 A HN 0.972 nan 8.150 nan 0.000 0.509 509 Q N -2.043 117.780 119.800 0.039 0.000 2.575 509 Q HA 0.509 4.849 4.340 -0.000 0.000 0.290 509 Q C -1.884 174.105 176.000 -0.019 0.000 0.963 509 Q CA -0.656 55.154 55.803 0.011 0.000 0.783 509 Q CB 1.881 30.624 28.738 0.010 0.000 1.467 509 Q HN 0.589 nan 8.270 nan 0.000 0.402 510 L N 2.315 123.514 121.223 -0.040 0.000 2.305 510 L HA 0.510 4.850 4.340 -0.000 0.000 0.284 510 L C -0.929 175.970 176.870 0.047 0.000 1.013 510 L CA -0.589 54.238 54.840 -0.021 0.000 0.819 510 L CB 0.966 42.942 42.059 -0.138 0.000 1.227 510 L HN 0.379 nan 8.230 nan 0.000 0.417 511 L N 4.354 125.565 121.223 -0.020 0.000 2.264 511 L HA 0.394 4.734 4.340 -0.000 0.000 0.289 511 L C 0.256 176.958 176.870 -0.280 0.000 1.044 511 L CA -0.370 54.397 54.840 -0.123 0.000 0.807 511 L CB 1.318 43.270 42.059 -0.178 0.000 1.192 511 L HN 0.535 nan 8.230 nan 0.000 0.425 512 K N 3.534 123.757 120.400 -0.295 0.000 2.249 512 K HA 0.387 4.707 4.320 -0.000 0.000 0.280 512 K C -0.768 175.535 176.600 -0.495 0.000 1.033 512 K CA -0.348 55.593 56.287 -0.577 0.000 0.946 512 K CB 0.717 32.927 32.500 -0.483 0.000 1.005 512 K HN 0.297 nan 8.250 nan 0.000 0.469 513 F N 2.170 121.797 119.950 -0.539 0.000 2.370 513 F HA 0.036 4.563 4.527 -0.000 0.000 0.324 513 F C 1.616 176.989 175.800 -0.712 0.000 1.116 513 F CA -0.973 56.589 58.000 -0.730 0.000 1.123 513 F CB 1.048 39.307 39.000 -1.234 0.000 1.238 513 F HN 0.688 nan 8.300 nan 0.000 0.536 514 D N 1.591 121.712 120.400 -0.465 0.000 2.078 514 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 514 D C 1.643 177.802 176.300 -0.234 0.000 0.990 514 D CA 1.764 55.607 54.000 -0.262 0.000 0.827 514 D CB -0.482 40.250 40.800 -0.113 0.000 0.975 514 D HN 0.478 nan 8.370 nan 0.000 0.451 515 F N 0.516 120.472 119.950 0.011 0.000 2.772 515 F HA 0.383 4.910 4.527 -0.000 0.000 0.301 515 F C 1.097 176.903 175.800 0.011 0.000 1.250 515 F CA -0.061 57.935 58.000 -0.008 0.000 1.441 515 F CB -1.076 37.898 39.000 -0.045 0.000 1.112 515 F HN -0.009 nan 8.300 nan 0.000 0.563 516 G N -0.430 108.319 108.800 -0.084 0.000 2.977 516 G HA2 0.420 4.380 3.960 -0.000 0.000 0.686 516 G HA3 0.420 4.380 3.960 -0.000 0.000 0.686 516 G C -0.169 174.774 174.900 0.070 0.000 1.088 516 G CA -0.334 44.743 45.100 -0.039 0.000 0.845 516 G HN 1.946 nan 8.290 nan 0.000 0.565 517 G N 0.424 109.160 108.800 -0.107 0.000 2.355 517 G HA2 0.579 4.539 3.960 -0.000 0.000 0.619 517 G HA3 0.579 4.539 3.960 -0.000 0.000 0.619 517 G C -0.954 173.811 174.900 -0.225 0.000 1.337 517 G CA 0.009 45.158 45.100 0.082 0.000 0.993 517 G HN 1.782 nan 8.290 nan 0.000 0.599 518 Y N -1.776 118.518 120.300 -0.011 0.000 2.638 518 Y HA 0.827 5.377 4.550 -0.000 0.000 0.339 518 Y C 0.166 175.922 175.900 -0.240 0.000 1.084 518 Y CA -0.779 57.175 58.100 -0.243 0.000 1.068 518 Y CB 2.288 40.653 38.460 -0.158 0.000 1.294 518 Y HN 1.034 nan 8.280 nan 0.000 0.480 519 V N 1.551 121.346 119.914 -0.199 0.000 2.888 519 V HA 0.659 4.779 4.120 -0.000 0.000 0.309 519 V C -1.417 174.624 176.094 -0.089 0.000 1.114 519 V CA -0.875 61.350 62.300 -0.126 0.000 0.940 519 V CB 1.901 33.608 31.823 -0.193 0.000 1.021 519 V HN 0.600 nan 8.190 nan 0.000 0.426 520 V N 4.788 124.677 119.914 -0.042 0.000 2.715 520 V HA 0.170 4.290 4.120 -0.000 0.000 0.299 520 V C 1.501 177.571 176.094 -0.040 0.000 1.054 520 V CA 0.649 62.924 62.300 -0.042 0.000 1.077 520 V CB 1.049 32.845 31.823 -0.045 0.000 0.972 520 V HN 1.104 nan 8.190 nan 0.000 0.484 521 D N 2.418 122.799 120.400 -0.031 0.000 2.203 521 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 521 D C 0.933 177.223 176.300 -0.016 0.000 0.997 521 D CA 1.884 55.872 54.000 -0.021 0.000 0.863 521 D CB 0.151 40.948 40.800 -0.005 0.000 0.928 521 D HN 0.891 nan 8.370 nan 0.000 0.458 522 T N -4.130 110.410 114.554 -0.022 0.000 2.896 522 T HA 0.636 4.986 4.350 -0.000 0.000 0.297 522 T C -2.876 171.801 174.700 -0.039 0.000 1.108 522 T CA -1.861 60.225 62.100 -0.023 0.000 1.004 522 T CB 1.917 70.772 68.868 -0.021 0.000 1.159 522 T HN -0.321 nan 8.240 nan 0.000 0.499 523 P HA 0.288 nan 4.420 nan 0.000 0.270 523 P C 0.804 178.054 177.300 -0.083 0.000 1.227 523 P CA 0.010 63.088 63.100 -0.037 0.000 0.788 523 P CB 0.080 31.779 31.700 -0.002 0.000 0.926 524 G N 0.404 109.138 108.800 -0.110 0.000 2.803 524 G HA2 0.031 3.991 3.960 -0.000 0.000 0.177 524 G HA3 0.031 3.991 3.960 -0.000 0.000 0.177 524 G C -0.205 174.571 174.900 -0.206 0.000 1.629 524 G CA -0.524 44.385 45.100 -0.318 0.000 1.077 524 G HN 0.439 nan 8.290 nan 0.000 0.556 525 F N 2.065 122.090 119.950 0.125 0.000 2.372 525 F HA 0.129 4.656 4.527 -0.000 0.000 0.366 525 F C 2.239 178.073 175.800 0.056 0.000 1.267 525 F CA 0.004 58.042 58.000 0.063 0.000 1.422 525 F CB -1.355 37.646 39.000 0.001 0.000 1.600 525 F HN 0.292 nan 8.300 nan 0.000 0.640 526 A N 1.809 124.724 122.820 0.158 0.000 1.884 526 A HA -0.363 3.957 4.320 -0.000 0.000 0.219 526 A C 2.226 179.848 177.584 0.063 0.000 1.197 526 A CA 2.313 54.429 52.037 0.131 0.000 0.637 526 A CB -0.930 18.109 19.000 0.066 0.000 0.827 526 A HN 0.618 nan 8.150 nan 0.000 0.450 527 N N -0.179 118.537 118.700 0.027 0.000 2.430 527 N HA -0.028 4.711 4.740 -0.000 0.000 0.186 527 N C 0.472 175.960 175.510 -0.036 0.000 1.032 527 N CA 0.946 53.995 53.050 -0.001 0.000 0.893 527 N CB -0.914 37.569 38.487 -0.007 0.000 0.957 527 N HN 0.472 nan 8.380 nan 0.000 0.442 528 L N -0.356 120.821 121.223 -0.077 0.000 3.854 528 L HA -0.238 4.102 4.340 -0.000 0.000 0.460 528 L C -0.845 175.947 176.870 -0.131 0.000 1.228 528 L CA 0.547 55.264 54.840 -0.205 0.000 0.760 528 L CB -1.553 40.331 42.059 -0.291 0.000 1.597 528 L HN 0.408 nan 8.230 nan 0.000 0.852 529 E N 0.631 120.787 120.200 -0.074 0.000 2.089 529 E HA 0.338 4.688 4.350 -0.000 0.000 0.284 529 E C -0.021 176.540 176.600 -0.066 0.000 1.023 529 E CA -0.534 55.834 56.400 -0.052 0.000 0.819 529 E CB 0.942 30.627 29.700 -0.025 0.000 1.076 529 E HN 0.176 nan 8.360 nan 0.000 0.396 530 I N 4.226 124.759 120.570 -0.062 0.000 2.692 530 I HA 0.138 4.308 4.170 -0.000 0.000 0.285 530 I C 0.278 176.384 176.117 -0.018 0.000 1.191 530 I CA 0.052 61.319 61.300 -0.054 0.000 1.128 530 I CB -0.049 37.916 38.000 -0.058 0.000 1.585 530 I HN 0.449 nan 8.210 nan 0.000 0.558 531 N N 1.119 119.812 118.700 -0.012 0.000 2.360 531 N HA 0.053 4.793 4.740 -0.000 0.000 0.211 531 N C 0.811 176.327 175.510 0.011 0.000 1.147 531 N CA 0.199 53.248 53.050 -0.002 0.000 0.866 531 N CB 0.639 39.122 38.487 -0.006 0.000 1.206 531 N HN 0.301 nan 8.380 nan 0.000 0.478 532 D N 1.427 121.836 120.400 0.015 0.000 2.219 532 D HA 0.009 4.648 4.640 -0.000 0.000 0.205 532 D C 0.505 176.841 176.300 0.061 0.000 0.970 532 D CA 0.476 54.495 54.000 0.031 0.000 0.851 532 D CB 0.190 41.006 40.800 0.027 0.000 0.943 532 D HN 0.187 nan 8.370 nan 0.000 0.488 533 I N 1.809 122.423 120.570 0.073 0.000 2.598 533 I HA -0.026 4.144 4.170 -0.000 0.000 0.284 533 I C 0.715 176.897 176.117 0.108 0.000 1.140 533 I CA 0.071 61.456 61.300 0.143 0.000 1.420 533 I CB 0.300 38.415 38.000 0.191 0.000 1.387 533 I HN -0.283 nan 8.210 nan 0.000 0.553 534 E N 8.340 128.616 120.200 0.126 0.000 2.301 534 E HA 0.265 4.615 4.350 -0.000 0.000 0.275 534 E C -1.670 174.981 176.600 0.086 0.000 1.030 534 E CA -1.793 54.655 56.400 0.080 0.000 0.852 534 E CB 0.834 30.587 29.700 0.088 0.000 1.060 534 E HN 0.258 nan 8.360 nan 0.000 0.401 535 P HA -0.265 nan 4.420 nan 0.000 0.216 535 P C 0.795 178.269 177.300 0.290 0.000 1.167 535 P CA 1.685 64.758 63.100 -0.046 0.000 0.914 535 P CB 0.184 31.686 31.700 -0.329 0.000 0.793 536 E N 0.173 120.505 120.200 0.220 0.000 2.265 536 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 536 E C 1.895 178.547 176.600 0.088 0.000 0.996 536 E CA 1.250 57.760 56.400 0.184 0.000 0.832 536 E CB -1.084 28.687 29.700 0.117 0.000 0.756 536 E HN 0.464 nan 8.360 nan 0.000 0.491 537 E N 0.819 121.102 120.200 0.138 0.000 2.216 537 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 537 E C 2.167 178.800 176.600 0.054 0.000 0.988 537 E CA -0.001 56.491 56.400 0.154 0.000 0.834 537 E CB 0.024 29.858 29.700 0.223 0.000 0.772 537 E HN 0.202 nan 8.360 nan 0.000 0.479 538 L N 2.035 123.389 121.223 0.219 0.000 2.079 538 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 538 L C 2.468 179.609 176.870 0.452 0.000 1.081 538 L CA 2.171 57.246 54.840 0.392 0.000 0.752 538 L CB -0.589 41.734 42.059 0.439 0.000 0.896 538 L HN 0.246 nan 8.230 nan 0.000 0.433 539 K N -1.633 118.978 120.400 0.351 0.000 2.281 539 K HA -0.225 4.095 4.320 -0.000 0.000 0.203 539 K C 1.563 178.203 176.600 0.066 0.000 1.046 539 K CA 1.370 57.777 56.287 0.201 0.000 0.938 539 K CB -0.497 32.000 32.500 -0.006 0.000 0.737 539 K HN 0.431 nan 8.250 nan 0.000 0.458 540 H N -0.347 118.699 119.070 -0.041 0.000 2.546 540 H HA -0.034 4.522 4.556 -0.000 0.000 0.277 540 H C 0.522 175.693 175.328 -0.262 0.000 1.004 540 H CA 0.809 56.723 56.048 -0.223 0.000 1.231 540 H CB -0.102 29.405 29.762 -0.427 0.000 1.382 540 H HN 0.425 nan 8.280 nan 0.000 0.580 541 Y N -1.114 119.379 120.300 0.321 0.000 2.524 541 Y HA 0.144 4.694 4.550 -0.000 0.000 0.266 541 Y C -0.128 175.748 175.900 -0.039 0.000 1.180 541 Y CA -0.405 57.780 58.100 0.143 0.000 1.244 541 Y CB 0.220 38.729 38.460 0.082 0.000 1.125 541 Y HN -0.091 nan 8.280 nan 0.000 0.524 542 F N 0.793 120.721 119.950 -0.036 0.000 2.363 542 F HA 0.325 4.852 4.527 -0.000 0.000 0.366 542 F C 1.094 176.704 175.800 -0.317 0.000 1.083 542 F CA -1.453 56.345 58.000 -0.337 0.000 1.176 542 F CB 0.713 39.100 39.000 -1.022 0.000 1.432 542 F HN -0.121 nan 8.300 nan 0.000 0.482 543 K N 1.098 121.474 120.400 -0.040 0.000 2.066 543 K HA -0.327 3.992 4.320 -0.000 0.000 0.221 543 K C 1.468 178.058 176.600 -0.017 0.000 1.056 543 K CA 2.583 58.854 56.287 -0.026 0.000 0.950 543 K CB -0.034 32.410 32.500 -0.092 0.000 0.726 543 K HN 0.539 nan 8.250 nan 0.000 0.456 544 E N -0.023 120.143 120.200 -0.057 0.000 2.187 544 E HA -0.160 4.190 4.350 -0.000 0.000 0.199 544 E C 0.211 176.936 176.600 0.207 0.000 1.004 544 E CA 0.893 57.315 56.400 0.037 0.000 0.813 544 E CB -0.181 29.549 29.700 0.050 0.000 0.736 544 E HN 0.159 nan 8.360 nan 0.000 0.468 545 F N -0.001 119.924 119.950 -0.042 0.000 2.434 545 F HA 0.512 5.039 4.527 -0.000 0.000 0.358 545 F C 1.304 177.074 175.800 -0.051 0.000 1.136 545 F CA -0.127 57.786 58.000 -0.146 0.000 1.157 545 F CB 0.630 39.483 39.000 -0.244 0.000 1.167 545 F HN 0.034 nan 8.300 nan 0.000 0.539 546 G N 2.969 111.845 108.800 0.127 0.000 4.399 546 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.159 546 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.159 546 G C 0.800 175.732 174.900 0.053 0.000 1.458 546 G CA 0.045 45.203 45.100 0.098 0.000 0.942 546 G HN 0.411 nan 8.290 nan 0.000 0.306 547 D N 1.281 121.703 120.400 0.037 0.000 2.351 547 D HA 0.022 4.662 4.640 -0.000 0.000 0.216 547 D C 0.700 177.002 176.300 0.004 0.000 0.968 547 D CA 0.612 54.623 54.000 0.018 0.000 0.899 547 D CB 0.118 40.925 40.800 0.011 0.000 0.907 547 D HN 0.151 nan 8.370 nan 0.000 0.514 548 K N 0.729 121.126 120.400 -0.005 0.000 2.322 548 K HA 0.177 4.497 4.320 -0.000 0.000 0.283 548 K C -0.348 176.237 176.600 -0.024 0.000 1.042 548 K CA -0.163 56.100 56.287 -0.038 0.000 0.958 548 K CB 0.957 33.394 32.500 -0.105 0.000 0.984 548 K HN -0.076 nan 8.250 nan 0.000 0.473 549 Q N 1.753 121.541 119.800 -0.020 0.000 2.278 549 Q HA 0.360 4.700 4.340 -0.000 0.000 0.257 549 Q C -1.008 175.000 176.000 0.014 0.000 0.928 549 Q CA -0.138 55.664 55.803 -0.001 0.000 0.932 549 Q CB 1.135 29.871 28.738 -0.004 0.000 1.221 549 Q HN 0.578 nan 8.270 nan 0.000 0.434 550 C N 2.420 121.747 119.300 0.044 0.000 2.561 550 C HA 0.396 4.856 4.460 -0.000 0.000 0.319 550 C C 1.196 176.252 174.990 0.110 0.000 1.198 550 C CA -0.954 58.124 59.018 0.100 0.000 1.665 550 C CB 0.554 28.381 27.740 0.146 0.000 2.258 550 C HN 1.031 nan 8.230 nan 0.000 0.493 551 F N 1.484 121.441 119.950 0.012 0.000 1.997 551 F HA 0.039 4.565 4.527 -0.000 0.000 0.296 551 F C 0.871 176.593 175.800 -0.130 0.000 1.160 551 F CA 1.460 59.404 58.000 -0.093 0.000 1.176 551 F CB -0.338 38.569 39.000 -0.156 0.000 0.964 551 F HN 0.504 nan 8.300 nan 0.000 0.484 552 F N 0.832 120.901 119.950 0.198 0.000 2.545 552 F HA 0.103 4.630 4.527 -0.000 0.000 0.348 552 F C 0.986 176.765 175.800 -0.035 0.000 1.163 552 F CA 0.211 58.246 58.000 0.057 0.000 1.331 552 F CB -0.029 39.056 39.000 0.141 0.000 1.138 552 F HN -0.165 nan 8.300 nan 0.000 0.602 553 S N 1.404 117.181 115.700 0.127 0.000 2.531 553 S HA 0.113 4.583 4.470 -0.000 0.000 0.279 553 S C -0.218 174.432 174.600 0.084 0.000 1.305 553 S CA -0.453 57.784 58.200 0.061 0.000 1.058 553 S CB -0.234 62.988 63.200 0.037 0.000 0.899 553 S HN 0.736 nan 8.310 nan 0.000 0.493 554 D N 2.852 123.283 120.400 0.051 0.000 3.082 554 D HA -0.200 4.440 4.640 -0.000 0.000 0.234 554 D C -0.356 175.915 176.300 -0.049 0.000 1.159 554 D CA 0.616 54.625 54.000 0.015 0.000 0.875 554 D CB -1.282 39.538 40.800 0.034 0.000 0.946 554 D HN 0.618 nan 8.370 nan 0.000 0.411 555 C N 3.384 122.629 119.300 -0.091 0.000 2.514 555 C HA 0.314 4.774 4.460 -0.000 0.000 0.392 555 C C 1.715 176.291 174.990 -0.691 0.000 1.294 555 C CA -0.617 58.276 59.018 -0.207 0.000 1.957 555 C CB 0.016 27.740 27.740 -0.028 0.000 2.541 555 C HN 0.556 nan 8.230 nan 0.000 0.569 556 N N 2.594 120.951 118.700 -0.572 0.000 2.463 556 N HA -0.012 4.728 4.740 -0.000 0.000 0.181 556 N C 0.534 175.597 175.510 -0.744 0.000 1.078 556 N CA 0.661 53.295 53.050 -0.694 0.000 0.902 556 N CB -0.206 37.958 38.487 -0.539 0.000 0.970 556 N HN 0.870 nan 8.380 nan 0.000 0.451 557 H N -2.550 116.391 119.070 -0.216 0.000 3.109 557 H HA -0.109 4.446 4.556 -0.000 0.000 0.245 557 H C 1.086 176.375 175.328 -0.065 0.000 1.187 557 H CA 0.646 56.579 56.048 -0.191 0.000 1.136 557 H CB -1.913 27.617 29.762 -0.387 0.000 1.243 557 H HN 0.046 nan 8.280 nan 0.000 0.328 558 V N 0.377 120.218 119.914 -0.121 0.000 2.597 558 V HA -0.017 4.103 4.120 -0.000 0.000 0.220 558 V C 1.858 177.934 176.094 -0.030 0.000 1.134 558 V CA 1.579 63.800 62.300 -0.132 0.000 1.159 558 V CB -0.007 31.614 31.823 -0.337 0.000 0.788 558 V HN 0.169 nan 8.190 nan 0.000 0.502 559 D N -0.774 119.596 120.400 -0.050 0.000 2.354 559 D HA 0.095 4.735 4.640 -0.000 0.000 0.209 559 D C 0.585 176.853 176.300 -0.054 0.000 1.015 559 D CA 0.042 54.030 54.000 -0.020 0.000 0.867 559 D CB -0.135 40.666 40.800 0.002 0.000 0.933 559 D HN 0.419 nan 8.370 nan 0.000 0.520 560 E N 1.646 121.790 120.200 -0.094 0.000 2.765 560 E HA -0.086 4.264 4.350 -0.000 0.000 0.256 560 E C -1.470 175.121 176.600 -0.015 0.000 0.935 560 E CA -0.373 55.962 56.400 -0.108 0.000 0.954 560 E CB 0.634 30.288 29.700 -0.077 0.000 0.908 560 E HN 0.050 nan 8.360 nan 0.000 0.500 561 P HA -0.231 nan 4.420 nan 0.000 0.212 561 P C -0.202 177.112 177.300 0.023 0.000 1.174 561 P CA 1.410 64.529 63.100 0.031 0.000 0.934 561 P CB 0.245 31.997 31.700 0.087 0.000 0.791 562 E N -1.464 118.778 120.200 0.071 0.000 2.183 562 E HA 0.461 4.811 4.350 -0.000 0.000 0.271 562 E C -1.598 175.070 176.600 0.112 0.000 0.919 562 E CA -0.887 55.538 56.400 0.041 0.000 0.781 562 E CB 1.225 30.909 29.700 -0.027 0.000 1.140 562 E HN 0.045 nan 8.360 nan 0.000 0.402 563 C N 2.970 122.296 119.300 0.044 0.000 2.891 563 C HA 0.590 5.050 4.460 -0.000 0.000 0.342 563 C C 1.207 176.170 174.990 -0.045 0.000 1.126 563 C CA 0.009 59.045 59.018 0.031 0.000 1.322 563 C CB 0.841 28.585 27.740 0.008 0.000 1.763 563 C HN 0.970 nan 8.230 nan 0.000 0.491 564 G N 2.450 111.218 108.800 -0.054 0.000 2.396 564 G HA2 0.016 3.976 3.960 -0.000 0.000 0.214 564 G HA3 0.016 3.976 3.960 -0.000 0.000 0.214 564 G C 1.289 176.067 174.900 -0.202 0.000 1.166 564 G CA 1.434 46.474 45.100 -0.100 0.000 0.793 564 G HN 0.739 nan 8.290 nan 0.000 0.533 565 V N 1.087 120.788 119.914 -0.354 0.000 2.223 565 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 565 V C 2.748 178.556 176.094 -0.476 0.000 1.045 565 V CA 2.159 64.121 62.300 -0.563 0.000 1.000 565 V CB -0.547 30.557 31.823 -1.199 0.000 0.635 565 V HN 0.290 nan 8.190 nan 0.000 0.445 566 K N -0.324 119.791 120.400 -0.475 0.000 2.127 566 K HA -0.298 4.022 4.320 -0.000 0.000 0.208 566 K C 2.193 178.595 176.600 -0.330 0.000 1.047 566 K CA 2.022 58.003 56.287 -0.511 0.000 0.927 566 K CB -0.219 32.077 32.500 -0.341 0.000 0.716 566 K HN 0.580 nan 8.250 nan 0.000 0.450 567 E N 0.459 120.525 120.200 -0.224 0.000 2.072 567 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 567 E C 1.748 178.264 176.600 -0.140 0.000 0.985 567 E CA 0.912 57.222 56.400 -0.149 0.000 0.801 567 E CB -0.008 29.630 29.700 -0.103 0.000 0.750 567 E HN 0.323 nan 8.360 nan 0.000 0.452 568 A N 0.193 122.921 122.820 -0.154 0.000 2.216 568 A HA -0.037 4.283 4.320 -0.000 0.000 0.214 568 A C 2.071 179.589 177.584 -0.110 0.000 1.160 568 A CA 0.637 52.608 52.037 -0.110 0.000 0.725 568 A CB 0.003 18.948 19.000 -0.092 0.000 0.784 568 A HN 0.208 nan 8.150 nan 0.000 0.472 569 V N -0.610 119.198 119.914 -0.177 0.000 2.500 569 V HA -0.135 3.985 4.120 -0.000 0.000 0.243 569 V C 2.245 178.269 176.094 -0.117 0.000 1.039 569 V CA 1.651 63.853 62.300 -0.164 0.000 1.053 569 V CB -0.472 31.148 31.823 -0.338 0.000 0.695 569 V HN 0.607 nan 8.190 nan 0.000 0.463 570 E N 0.613 120.735 120.200 -0.131 0.000 2.085 570 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 570 E C 1.931 178.495 176.600 -0.059 0.000 0.994 570 E CA 1.835 58.183 56.400 -0.087 0.000 0.801 570 E CB -0.215 29.434 29.700 -0.086 0.000 0.743 570 E HN 0.708 nan 8.360 nan 0.000 0.453 571 N N -0.994 117.669 118.700 -0.060 0.000 2.135 571 N HA -0.046 4.694 4.740 -0.000 0.000 0.186 571 N C 1.095 176.585 175.510 -0.033 0.000 1.027 571 N CA 0.700 53.725 53.050 -0.042 0.000 0.849 571 N CB 0.302 38.764 38.487 -0.042 0.000 1.002 571 N HN 0.235 nan 8.380 nan 0.000 0.425 572 G N 0.400 109.179 108.800 -0.035 0.000 2.147 572 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.128 572 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.128 572 G C 0.320 175.209 174.900 -0.017 0.000 1.026 572 G CA -0.222 44.864 45.100 -0.022 0.000 0.693 572 G HN 0.262 nan 8.290 nan 0.000 0.499 573 E N -0.856 119.331 120.200 -0.022 0.000 2.250 573 E HA 0.259 4.609 4.350 -0.000 0.000 0.192 573 E C 0.540 177.140 176.600 -0.001 0.000 0.986 573 E CA 0.416 56.807 56.400 -0.014 0.000 0.849 573 E CB 0.549 30.238 29.700 -0.019 0.000 0.797 573 E HN 0.487 nan 8.360 nan 0.000 0.482 574 I N 0.647 121.221 120.570 0.007 0.000 2.441 574 I HA 0.234 4.404 4.170 -0.000 0.000 0.295 574 I C -0.252 175.891 176.117 0.043 0.000 0.994 574 I CA -0.811 60.520 61.300 0.052 0.000 1.144 574 I CB 1.598 39.668 38.000 0.116 0.000 1.314 574 I HN -0.125 nan 8.210 nan 0.000 0.445 575 A N 5.173 128.017 122.820 0.040 0.000 2.462 575 A HA 0.180 4.500 4.320 -0.000 0.000 0.243 575 A C 1.166 178.807 177.584 0.095 0.000 1.076 575 A CA -0.027 52.025 52.037 0.026 0.000 0.773 575 A CB 0.001 18.973 19.000 -0.047 0.000 1.010 575 A HN 0.877 nan 8.150 nan 0.000 0.493 576 E N 1.347 121.598 120.200 0.085 0.000 2.085 576 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 576 E C 2.330 179.036 176.600 0.177 0.000 0.994 576 E CA 1.736 58.218 56.400 0.136 0.000 0.801 576 E CB -0.133 29.625 29.700 0.097 0.000 0.743 576 E HN 0.935 nan 8.360 nan 0.000 0.453 577 S N 1.223 117.000 115.700 0.129 0.000 2.343 577 S HA -0.176 4.294 4.470 -0.000 0.000 0.219 577 S C 2.002 176.718 174.600 0.193 0.000 1.033 577 S CA 0.635 58.922 58.200 0.146 0.000 1.014 577 S CB -0.288 62.986 63.200 0.124 0.000 0.915 577 S HN 0.084 nan 8.310 nan 0.000 0.435 578 R N 0.214 120.824 120.500 0.182 0.000 2.140 578 R HA -0.141 4.199 4.340 -0.000 0.000 0.250 578 R C 2.118 178.589 176.300 0.285 0.000 1.150 578 R CA 1.926 58.196 56.100 0.284 0.000 0.966 578 R CB -1.368 29.052 30.300 0.199 0.000 0.869 578 R HN 0.697 nan 8.270 nan 0.000 0.445 579 Y N 1.471 121.881 120.300 0.183 0.000 2.092 579 Y HA -0.178 4.372 4.550 -0.000 0.000 0.282 579 Y C 2.494 178.488 175.900 0.157 0.000 1.126 579 Y CA 1.807 60.025 58.100 0.197 0.000 1.111 579 Y CB -0.617 37.915 38.460 0.119 0.000 0.987 579 Y HN 0.139 nan 8.280 nan 0.000 0.489 580 E N -0.133 120.066 120.200 -0.001 0.000 2.086 580 E HA -0.305 4.045 4.350 -0.000 0.000 0.200 580 E C 1.854 178.435 176.600 -0.032 0.000 1.012 580 E CA 1.774 58.134 56.400 -0.066 0.000 0.812 580 E CB -0.210 29.538 29.700 0.079 0.000 0.743 580 E HN 0.502 nan 8.360 nan 0.000 0.453 581 N N -0.444 118.321 118.700 0.108 0.000 2.244 581 N HA -0.171 4.569 4.740 -0.000 0.000 0.183 581 N C 1.545 177.131 175.510 0.125 0.000 1.016 581 N CA 0.949 54.130 53.050 0.219 0.000 0.866 581 N CB -0.447 38.238 38.487 0.331 0.000 0.980 581 N HN 0.343 nan 8.380 nan 0.000 0.430 582 Y N 2.012 122.177 120.300 -0.225 0.000 2.145 582 Y HA -0.171 4.378 4.550 -0.000 0.000 0.286 582 Y C 2.135 177.888 175.900 -0.245 0.000 1.145 582 Y CA 1.183 58.985 58.100 -0.497 0.000 1.148 582 Y CB -0.501 37.494 38.460 -0.776 0.000 0.981 582 Y HN -0.186 nan 8.280 nan 0.000 0.507 583 V N 0.794 120.408 119.914 -0.500 0.000 2.261 583 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 583 V C 2.386 178.319 176.094 -0.268 0.000 1.047 583 V CA 2.254 64.232 62.300 -0.537 0.000 1.015 583 V CB -0.987 30.538 31.823 -0.497 0.000 0.642 583 V HN 0.222 nan 8.190 nan 0.000 0.446 584 K N 0.428 120.779 120.400 -0.082 0.000 1.988 584 K HA -0.214 4.105 4.320 -0.000 0.000 0.221 584 K C 2.180 178.843 176.600 0.106 0.000 1.053 584 K CA 2.219 58.551 56.287 0.075 0.000 0.959 584 K CB -0.736 31.864 32.500 0.166 0.000 0.728 584 K HN 0.326 nan 8.250 nan 0.000 0.447 585 M N -0.661 119.029 119.600 0.149 0.000 2.143 585 M HA -0.198 4.282 4.480 -0.000 0.000 0.258 585 M C 1.929 178.235 176.300 0.010 0.000 1.071 585 M CA 1.698 57.069 55.300 0.119 0.000 1.088 585 M CB -0.363 32.312 32.600 0.126 0.000 1.360 585 M HN 0.234 nan 8.290 nan 0.000 0.404 586 F N 0.133 119.893 119.950 -0.317 0.000 2.026 586 F HA -0.307 4.220 4.527 -0.000 0.000 0.296 586 F C 2.009 177.730 175.800 -0.132 0.000 1.133 586 F CA 1.865 59.633 58.000 -0.387 0.000 1.188 586 F CB -1.012 37.526 39.000 -0.770 0.000 0.968 586 F HN 0.074 nan 8.300 nan 0.000 0.476 587 Y N 0.235 120.454 120.300 -0.135 0.000 2.193 587 Y HA -0.287 4.262 4.550 -0.000 0.000 0.285 587 Y C 2.535 178.331 175.900 -0.174 0.000 1.166 587 Y CA 1.194 59.191 58.100 -0.173 0.000 1.181 587 Y CB -0.407 38.031 38.460 -0.037 0.000 0.976 587 Y HN 0.244 nan 8.280 nan 0.000 0.520 588 E N 0.143 120.381 120.200 0.063 0.000 2.153 588 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 588 E C 2.028 178.602 176.600 -0.042 0.000 0.988 588 E CA 0.791 57.203 56.400 0.019 0.000 0.811 588 E CB -0.114 29.623 29.700 0.061 0.000 0.746 588 E HN 0.501 nan 8.360 nan 0.000 0.466 589 L N 0.474 121.631 121.223 -0.109 0.000 2.217 589 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 589 L C 2.212 178.978 176.870 -0.173 0.000 1.107 589 L CA 0.453 55.210 54.840 -0.138 0.000 0.783 589 L CB -0.160 41.797 42.059 -0.170 0.000 0.919 589 L HN 0.219 nan 8.230 nan 0.000 0.442 590 L N -0.050 121.033 121.223 -0.234 0.000 2.187 590 L HA -0.100 4.240 4.340 -0.000 0.000 0.213 590 L C 1.460 178.267 176.870 -0.105 0.000 1.100 590 L CA 0.460 55.188 54.840 -0.187 0.000 0.765 590 L CB -0.870 41.090 42.059 -0.164 0.000 0.904 590 L HN 0.279 nan 8.230 nan 0.000 0.437 591 G N 1.685 110.435 108.800 -0.083 0.000 2.661 591 G HA2 0.235 4.195 3.960 -0.000 0.000 0.292 591 G HA3 0.235 4.195 3.960 -0.000 0.000 0.292 591 G C -0.154 174.717 174.900 -0.048 0.000 0.781 591 G CA -0.052 45.013 45.100 -0.059 0.000 1.860 591 G HN 0.563 nan 8.290 nan 0.000 0.512 592 R N 1.304 121.776 120.500 -0.045 0.000 3.233 592 R HA 0.346 4.686 4.340 -0.000 0.000 0.301 592 R C -0.136 176.147 176.300 -0.029 0.000 1.018 592 R CA -0.889 55.191 56.100 -0.033 0.000 0.989 592 R CB -0.386 29.896 30.300 -0.031 0.000 1.393 592 R HN 0.560 nan 8.270 nan 0.000 0.370 593 R N 0.000 120.486 120.500 -0.024 0.000 2.786 593 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 593 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 593 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 593 R HN 0.000 nan 8.270 nan 0.000 0.535