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 2jlk_1_A DATA FIRST_RESID 301 DATA SEQUENCE QPHIIQLKNE TTYENGQVTL VcDAEGEPIP EITWKRAVDG FTFTEXXXSL DATA SEQUENCE DGRIEVKGQH GSSSLHIKDV KLSDSGRYDc EAASRIGGHQ KSMYLDIEYA DATA SEQUENCE PKFISNQTIY YSWEGNPINI ScDVKSNPPA SIHWRRDKLV LPAKNTTNLK DATA SEQUENCE TYSTGRKMIL EIAPTSDNDF GRYNcTATNH IGTRFQEYIL ALADVPSSPY DATA SEQUENCE GVKIIELSQT TAKVSFNKPD SHGGVPIHHY QVDVKEVASE IWKIVRSHGV DATA SEQUENCE QTMVVLNNLE PNTTYEIRVA AVNGKGQGDY SKIEIFQTLP V 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 301 Q HA 0.000 nan 4.340 nan 0.000 0.214 301 Q C 0.000 176.015 176.000 0.025 0.000 1.003 301 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 301 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 302 P HA 0.299 nan 4.420 nan 0.000 0.276 302 P C -0.934 176.447 177.300 0.135 0.000 1.261 302 P CA 0.012 63.161 63.100 0.081 0.000 0.800 302 P CB 0.993 32.739 31.700 0.076 0.000 1.066 303 H N 0.580 119.662 119.070 0.020 0.000 3.096 303 H HA 0.320 4.878 4.556 0.004 0.000 0.335 303 H C -0.482 174.912 175.328 0.110 0.000 0.990 303 H CA -0.636 55.423 56.048 0.018 0.000 1.393 303 H CB 1.035 30.748 29.762 -0.083 0.000 1.742 303 H HN 0.253 nan 8.280 nan 0.000 0.501 304 I N 7.361 127.874 120.570 -0.096 0.000 2.581 304 I HA -0.069 4.104 4.170 0.004 0.000 0.285 304 I C 1.863 177.841 176.117 -0.231 0.000 1.129 304 I CA 0.464 61.679 61.300 -0.143 0.000 1.397 304 I CB 0.478 38.388 38.000 -0.151 0.000 1.399 304 I HN 0.591 nan 8.210 nan 0.000 0.537 305 I N 2.504 123.024 120.570 -0.084 0.000 4.057 305 I HA 0.297 4.469 4.170 0.004 0.000 0.334 305 I C 0.406 176.522 176.117 -0.001 0.000 1.308 305 I CA 0.129 61.417 61.300 -0.019 0.000 1.125 305 I CB 0.342 38.369 38.000 0.046 0.000 1.034 305 I HN 0.613 nan 8.210 nan 0.000 0.401 306 Q N 1.848 121.640 119.800 -0.013 0.000 2.295 306 Q HA 0.506 4.848 4.340 0.004 0.000 0.268 306 Q C -2.001 174.005 176.000 0.010 0.000 1.010 306 Q CA -0.636 55.173 55.803 0.010 0.000 0.856 306 Q CB 2.957 31.711 28.738 0.027 0.000 1.349 306 Q HN 0.356 nan 8.270 nan 0.000 0.412 307 L N 3.932 125.172 121.223 0.029 0.000 2.348 307 L HA 0.325 4.668 4.340 0.004 0.000 0.263 307 L C -1.568 175.348 176.870 0.076 0.000 1.434 307 L CA 0.011 54.884 54.840 0.055 0.000 0.801 307 L CB 0.864 42.928 42.059 0.009 0.000 0.954 307 L HN 0.486 nan 8.230 nan 0.000 0.521 308 K N 1.236 121.683 120.400 0.078 0.000 2.355 308 K HA 0.279 4.602 4.320 0.004 0.000 0.270 308 K C 0.228 176.880 176.600 0.087 0.000 1.003 308 K CA -0.480 55.851 56.287 0.073 0.000 0.957 308 K CB 0.403 32.937 32.500 0.057 0.000 0.939 308 K HN 0.355 nan 8.250 nan 0.000 0.482 309 N N 2.498 121.255 118.700 0.095 0.000 2.381 309 N HA 0.049 4.791 4.740 0.004 0.000 0.241 309 N C -0.365 175.187 175.510 0.069 0.000 1.279 309 N CA 0.385 53.501 53.050 0.110 0.000 0.896 309 N CB 0.510 39.071 38.487 0.123 0.000 1.118 309 N HN 0.438 nan 8.380 nan 0.000 0.438 310 E N 0.150 120.385 120.200 0.059 0.000 2.331 310 E HA 0.339 4.691 4.350 0.004 0.000 0.275 310 E C -0.944 175.674 176.600 0.030 0.000 0.895 310 E CA -0.533 55.880 56.400 0.022 0.000 0.753 310 E CB 1.987 31.668 29.700 -0.032 0.000 1.216 310 E HN 0.334 nan 8.360 nan 0.000 0.434 311 T N 1.466 116.039 114.554 0.031 0.000 2.792 311 T HA 0.485 4.837 4.350 0.004 0.000 0.280 311 T C -0.108 174.614 174.700 0.037 0.000 0.990 311 T CA -0.303 61.826 62.100 0.047 0.000 0.960 311 T CB 1.675 70.583 68.868 0.067 0.000 0.939 311 T HN 0.354 nan 8.240 nan 0.000 0.439 312 T N 1.984 116.552 114.554 0.022 0.000 2.773 312 T HA 0.762 5.115 4.350 0.004 0.000 0.278 312 T C -1.762 172.976 174.700 0.064 0.000 1.011 312 T CA -0.713 61.368 62.100 -0.031 0.000 1.014 312 T CB 0.881 69.647 68.868 -0.170 0.000 1.293 312 T HN 0.551 nan 8.240 nan 0.000 0.554 313 Y N -0.416 119.889 120.300 0.008 0.000 2.499 313 Y HA 0.694 5.246 4.550 0.004 0.000 0.347 313 Y C -0.073 175.835 175.900 0.013 0.000 0.987 313 Y CA -1.380 56.734 58.100 0.024 0.000 1.044 313 Y CB 0.743 39.209 38.460 0.009 0.000 1.245 313 Y HN 0.700 nan 8.280 nan 0.000 0.461 314 E N 2.881 123.207 120.200 0.210 0.000 2.529 314 E HA -0.059 4.293 4.350 0.004 0.000 0.259 314 E C -0.179 176.487 176.600 0.109 0.000 0.966 314 E CA 0.964 57.423 56.400 0.097 0.000 0.937 314 E CB 0.075 29.836 29.700 0.101 0.000 0.923 314 E HN 0.904 nan 8.360 nan 0.000 0.468 315 N N 1.253 119.950 118.700 -0.006 0.000 2.965 315 N HA -0.149 4.593 4.740 0.004 0.000 0.232 315 N C 0.136 175.607 175.510 -0.065 0.000 0.913 315 N CA 1.118 54.167 53.050 -0.001 0.000 0.981 315 N CB -1.503 37.028 38.487 0.074 0.000 1.077 315 N HN 0.577 nan 8.380 nan 0.000 0.589 316 G N -0.255 108.368 108.800 -0.296 0.000 2.543 316 G HA2 0.588 4.550 3.960 0.004 0.000 0.267 316 G HA3 0.588 4.550 3.960 0.004 0.000 0.267 316 G C -0.297 174.349 174.900 -0.423 0.000 1.406 316 G CA -0.137 44.589 45.100 -0.623 0.000 1.048 316 G HN 0.129 nan 8.290 nan 0.000 0.548 317 Q N -1.833 117.711 119.800 -0.425 0.000 2.397 317 Q HA 0.618 4.960 4.340 0.004 0.000 0.275 317 Q C -1.542 174.261 176.000 -0.329 0.000 1.090 317 Q CA -0.732 54.873 55.803 -0.331 0.000 0.809 317 Q CB 3.119 31.769 28.738 -0.146 0.000 1.362 317 Q HN 0.373 nan 8.270 nan 0.000 0.431 318 V N 0.614 120.284 119.914 -0.406 0.000 3.049 318 V HA 0.633 4.755 4.120 0.004 0.000 0.309 318 V C -1.570 174.328 176.094 -0.327 0.000 1.148 318 V CA -0.245 61.872 62.300 -0.305 0.000 0.990 318 V CB 2.770 34.417 31.823 -0.294 0.000 1.039 318 V HN 0.847 nan 8.190 nan 0.000 0.430 319 T N 6.854 121.310 114.554 -0.164 0.000 2.847 319 T HA 0.564 4.917 4.350 0.004 0.000 0.291 319 T C -0.701 173.897 174.700 -0.169 0.000 0.998 319 T CA -0.271 61.758 62.100 -0.118 0.000 0.967 319 T CB 0.911 69.803 68.868 0.040 0.000 0.954 319 T HN 0.532 nan 8.240 nan 0.000 0.441 320 L N 3.389 124.425 121.223 -0.312 0.000 2.275 320 L HA 0.689 5.031 4.340 0.004 0.000 0.288 320 L C -0.325 176.520 176.870 -0.042 0.000 1.046 320 L CA -1.037 53.641 54.840 -0.271 0.000 0.805 320 L CB 1.044 42.731 42.059 -0.620 0.000 1.193 320 L HN 0.297 nan 8.230 nan 0.000 0.426 321 V N 2.069 122.093 119.914 0.183 0.000 2.628 321 V HA 0.396 4.518 4.120 0.004 0.000 0.306 321 V C -0.421 175.876 176.094 0.338 0.000 1.045 321 V CA -0.602 61.870 62.300 0.286 0.000 0.905 321 V CB 2.191 34.096 31.823 0.136 0.000 0.997 321 V HN 0.926 nan 8.190 nan 0.000 0.436 322 c N 3.853 122.617 118.600 0.272 0.000 2.381 322 c HA 0.673 5.245 4.570 0.004 0.000 0.328 322 c C -1.061 173.019 174.090 -0.016 0.000 1.190 322 c CA -0.489 55.844 56.329 0.007 0.000 1.369 322 c CB 0.206 42.496 42.510 -0.367 0.000 2.029 322 c HN 0.930 nan 8.230 nan 0.000 0.448 323 D N 3.588 123.980 120.400 -0.012 0.000 2.185 323 D HA 0.743 5.385 4.640 0.004 0.000 0.247 323 D C -0.416 175.871 176.300 -0.022 0.000 1.027 323 D CA 0.241 54.239 54.000 -0.003 0.000 0.861 323 D CB 2.049 42.861 40.800 0.020 0.000 1.202 323 D HN 0.887 nan 8.370 nan 0.000 0.453 324 A N 1.889 124.705 122.820 -0.006 0.000 2.427 324 A HA 0.489 4.811 4.320 0.004 0.000 0.298 324 A C -0.231 177.375 177.584 0.036 0.000 1.036 324 A CA -0.718 51.323 52.037 0.006 0.000 0.701 324 A CB 1.367 20.361 19.000 -0.009 0.000 1.250 324 A HN 0.444 nan 8.150 nan 0.000 0.412 325 E N 0.244 120.479 120.200 0.059 0.000 2.322 325 E HA 0.676 5.029 4.350 0.004 0.000 0.257 325 E C 0.367 177.005 176.600 0.064 0.000 1.155 325 E CA 0.264 56.702 56.400 0.063 0.000 0.936 325 E CB 1.388 31.133 29.700 0.075 0.000 1.130 325 E HN 1.454 nan 8.360 nan 0.000 0.465 326 G N 0.574 109.403 108.800 0.047 0.000 2.334 326 G HA2 0.025 3.987 3.960 0.004 0.000 0.566 326 G HA3 0.025 3.987 3.960 0.004 0.000 0.566 326 G C -1.568 173.349 174.900 0.029 0.000 1.413 326 G CA -0.893 44.230 45.100 0.039 0.000 0.993 326 G HN 0.297 nan 8.290 nan 0.000 0.642 327 E N 0.581 120.794 120.200 0.021 0.000 2.263 327 E HA 0.500 4.852 4.350 0.004 0.000 0.268 327 E C -2.454 174.154 176.600 0.013 0.000 0.884 327 E CA -1.332 55.076 56.400 0.014 0.000 0.766 327 E CB 2.523 32.228 29.700 0.007 0.000 1.196 327 E HN 0.326 nan 8.360 nan 0.000 0.416 328 P HA 0.188 nan 4.420 nan 0.000 0.272 328 P C 0.242 177.558 177.300 0.027 0.000 1.240 328 P CA -0.351 62.755 63.100 0.011 0.000 0.791 328 P CB 0.581 32.283 31.700 0.004 0.000 0.978 329 I N 2.378 122.961 120.570 0.022 0.000 2.828 329 I HA -0.028 4.144 4.170 0.004 0.000 0.292 329 I C -1.853 174.331 176.117 0.111 0.000 1.206 329 I CA -1.136 60.194 61.300 0.051 0.000 1.420 329 I CB -0.363 37.659 38.000 0.036 0.000 1.368 329 I HN 0.188 nan 8.210 nan 0.000 0.556 330 P HA 0.131 nan 4.420 nan 0.000 0.275 330 P C -0.589 176.783 177.300 0.121 0.000 1.228 330 P CA -0.437 62.724 63.100 0.102 0.000 0.786 330 P CB 0.686 32.415 31.700 0.049 0.000 0.927 331 E N 2.496 122.731 120.200 0.058 0.000 2.338 331 E HA 0.309 4.661 4.350 0.004 0.000 0.272 331 E C -0.945 175.557 176.600 -0.164 0.000 1.029 331 E CA -0.067 56.222 56.400 -0.185 0.000 0.872 331 E CB 0.057 29.657 29.700 -0.167 0.000 1.015 331 E HN 0.278 nan 8.360 nan 0.000 0.417 332 I N 3.600 124.040 120.570 -0.217 0.000 2.441 332 I HA 0.360 4.532 4.170 0.004 0.000 0.295 332 I C -0.504 175.494 176.117 -0.199 0.000 0.994 332 I CA -0.730 60.442 61.300 -0.213 0.000 1.144 332 I CB 2.221 40.088 38.000 -0.222 0.000 1.314 332 I HN 0.474 nan 8.210 nan 0.000 0.445 333 T N 3.576 117.990 114.554 -0.233 0.000 2.881 333 T HA 0.366 4.719 4.350 0.004 0.000 0.290 333 T C -1.176 173.427 174.700 -0.162 0.000 1.000 333 T CA -0.547 61.479 62.100 -0.123 0.000 0.978 333 T CB 1.008 69.834 68.868 -0.069 0.000 0.997 333 T HN 0.314 nan 8.240 nan 0.000 0.443 334 W N 2.046 123.405 121.300 0.098 0.000 2.376 334 W HA 0.677 5.340 4.660 0.004 0.000 0.322 334 W C 0.319 176.969 176.519 0.217 0.000 1.160 334 W CA -0.529 56.922 57.345 0.177 0.000 1.218 334 W CB 1.050 30.660 29.460 0.251 0.000 1.205 334 W HN 0.321 nan 8.180 nan 0.000 0.559 335 K N 2.460 123.146 120.400 0.476 0.000 2.541 335 K HA 0.315 4.637 4.320 0.004 0.000 0.250 335 K C -0.923 175.857 176.600 0.301 0.000 0.950 335 K CA -0.841 55.617 56.287 0.285 0.000 0.805 335 K CB 1.327 33.887 32.500 0.100 0.000 1.166 335 K HN 0.403 nan 8.250 nan 0.000 0.430 336 R N 3.313 123.974 120.500 0.267 0.000 2.210 336 R HA 0.305 4.648 4.340 0.004 0.000 0.338 336 R C 0.526 176.767 176.300 -0.098 0.000 1.062 336 R CA 0.216 56.312 56.100 -0.008 0.000 0.902 336 R CB 0.756 31.142 30.300 0.143 0.000 1.050 336 R HN 0.870 nan 8.270 nan 0.000 0.461 337 A N 4.293 126.991 122.820 -0.203 0.000 1.908 337 A HA -0.152 4.170 4.320 0.004 0.000 0.218 337 A C 1.874 179.403 177.584 -0.091 0.000 1.181 337 A CA 1.558 53.521 52.037 -0.124 0.000 0.627 337 A CB -0.489 18.425 19.000 -0.144 0.000 0.818 337 A HN 0.618 nan 8.150 nan 0.000 0.445 338 V N 1.329 121.170 119.914 -0.122 0.000 2.392 338 V HA -0.211 3.911 4.120 0.004 0.000 0.249 338 V C 1.608 177.682 176.094 -0.034 0.000 1.059 338 V CA 2.823 65.082 62.300 -0.069 0.000 1.051 338 V CB -0.441 31.337 31.823 -0.076 0.000 0.658 338 V HN 0.876 nan 8.190 nan 0.000 0.455 339 D N -2.507 117.882 120.400 -0.019 0.000 2.520 339 D HA 0.204 4.847 4.640 0.004 0.000 0.223 339 D C 1.337 177.659 176.300 0.036 0.000 1.186 339 D CA 0.716 54.724 54.000 0.014 0.000 0.821 339 D CB 0.159 40.974 40.800 0.025 0.000 1.072 339 D HN 0.603 nan 8.370 nan 0.000 0.518 340 G N 0.812 109.623 108.800 0.019 0.000 2.168 340 G HA2 -0.315 3.647 3.960 0.004 0.000 0.257 340 G HA3 -0.315 3.647 3.960 0.004 0.000 0.257 340 G C -0.137 174.763 174.900 -0.001 0.000 0.997 340 G CA 0.157 45.259 45.100 0.003 0.000 0.708 340 G HN 0.431 nan 8.290 nan 0.000 0.520 341 F N 2.112 121.987 119.950 -0.125 0.000 2.484 341 F HA 0.540 5.069 4.527 0.004 0.000 0.360 341 F C 0.911 176.502 175.800 -0.349 0.000 1.101 341 F CA 0.555 58.411 58.000 -0.241 0.000 1.251 341 F CB 0.963 39.798 39.000 -0.276 0.000 1.132 341 F HN 0.034 nan 8.300 nan 0.000 0.570 342 T N 6.381 120.388 114.554 -0.913 0.000 2.902 342 T HA 0.507 4.859 4.350 0.004 0.000 0.283 342 T C -1.178 173.090 174.700 -0.720 0.000 1.009 342 T CA -0.152 61.610 62.100 -0.563 0.000 1.051 342 T CB 0.654 69.293 68.868 -0.382 0.000 0.999 342 T HN 0.283 nan 8.240 nan 0.000 0.474 343 F N 1.825 121.833 119.950 0.096 0.000 2.518 343 F HA 0.558 5.087 4.527 0.004 0.000 0.323 343 F C 0.646 176.537 175.800 0.152 0.000 1.129 343 F CA -0.791 57.306 58.000 0.163 0.000 0.920 343 F CB 2.092 41.238 39.000 0.243 0.000 1.160 343 F HN 0.556 nan 8.300 nan 0.000 0.440 344 T N -1.167 113.544 114.554 0.261 0.000 2.896 344 T HA 0.439 4.791 4.350 0.004 0.000 0.297 344 T C -0.372 174.422 174.700 0.157 0.000 1.108 344 T CA -1.083 61.124 62.100 0.178 0.000 1.004 344 T CB 2.098 71.011 68.868 0.075 0.000 1.159 344 T HN 0.672 nan 8.240 nan 0.000 0.499 350 L N 1.372 122.636 121.223 0.068 0.000 2.071 350 L HA 0.078 4.421 4.340 0.004 0.000 0.201 350 L C 1.965 178.843 176.870 0.014 0.000 1.076 350 L CA 1.540 56.401 54.840 0.035 0.000 0.755 350 L CB -0.564 41.505 42.059 0.017 0.000 0.915 350 L HN 0.869 nan 8.230 nan 0.000 0.445 351 D N -0.530 119.868 120.400 -0.003 0.000 2.371 351 D HA -0.054 4.588 4.640 0.004 0.000 0.221 351 D C 1.501 177.797 176.300 -0.007 0.000 0.986 351 D CA 1.019 55.012 54.000 -0.012 0.000 0.899 351 D CB -0.048 40.734 40.800 -0.030 0.000 0.902 351 D HN 0.407 nan 8.370 nan 0.000 0.530 352 G N 1.001 109.806 108.800 0.007 0.000 2.205 352 G HA2 -0.423 3.539 3.960 0.004 0.000 0.261 352 G HA3 -0.423 3.539 3.960 0.004 0.000 0.261 352 G C 1.309 176.206 174.900 -0.005 0.000 0.980 352 G CA 0.360 45.466 45.100 0.010 0.000 0.632 352 G HN 0.436 nan 8.290 nan 0.000 0.533 353 R N -0.268 120.215 120.500 -0.027 0.000 2.148 353 R HA 0.182 4.524 4.340 0.004 0.000 0.227 353 R C 0.918 177.162 176.300 -0.094 0.000 1.103 353 R CA 1.118 57.182 56.100 -0.061 0.000 0.983 353 R CB 0.018 30.268 30.300 -0.084 0.000 0.874 353 R HN 0.498 nan 8.270 nan 0.000 0.451 354 I N 1.823 122.343 120.570 -0.083 0.000 2.410 354 I HA 0.159 4.332 4.170 0.004 0.000 0.286 354 I C -0.465 175.596 176.117 -0.093 0.000 1.009 354 I CA -0.648 60.548 61.300 -0.173 0.000 1.111 354 I CB 1.679 39.508 38.000 -0.285 0.000 1.262 354 I HN 0.102 nan 8.210 nan 0.000 0.443 355 E N 6.040 126.178 120.200 -0.104 0.000 2.340 355 E HA 0.711 5.064 4.350 0.004 0.000 0.273 355 E C -1.776 174.782 176.600 -0.070 0.000 0.891 355 E CA -0.850 55.532 56.400 -0.029 0.000 0.757 355 E CB 2.754 32.463 29.700 0.014 0.000 1.231 355 E HN 0.216 nan 8.360 nan 0.000 0.439 356 V N 1.869 121.785 119.914 0.003 0.000 2.547 356 V HA 0.478 4.601 4.120 0.004 0.000 0.299 356 V C -0.379 175.748 176.094 0.055 0.000 1.040 356 V CA -0.713 61.599 62.300 0.020 0.000 0.913 356 V CB 1.589 33.498 31.823 0.144 0.000 0.992 356 V HN 0.635 nan 8.190 nan 0.000 0.449 357 K N 2.085 122.522 120.400 0.061 0.000 2.422 357 K HA 0.732 5.054 4.320 0.004 0.000 0.251 357 K C -0.096 176.557 176.600 0.088 0.000 0.933 357 K CA -0.272 56.050 56.287 0.059 0.000 0.798 357 K CB 2.156 34.669 32.500 0.021 0.000 1.238 357 K HN 1.180 nan 8.250 nan 0.000 0.428 358 G N 1.583 110.429 108.800 0.076 0.000 2.777 358 G HA2 -0.203 3.759 3.960 0.004 0.000 0.686 358 G HA3 -0.203 3.759 3.960 0.004 0.000 0.686 358 G C -0.230 174.708 174.900 0.063 0.000 1.177 358 G CA -0.478 44.669 45.100 0.077 0.000 0.775 358 G HN 0.679 nan 8.290 nan 0.000 0.613 359 Q N -0.275 119.539 119.800 0.024 0.000 2.459 359 Q HA 0.121 4.463 4.340 0.004 0.000 0.260 359 Q C 0.377 176.197 176.000 -0.300 0.000 0.828 359 Q CA 0.046 55.774 55.803 -0.125 0.000 0.987 359 Q CB 0.910 29.558 28.738 -0.150 0.000 1.216 359 Q HN 0.751 nan 8.270 nan 0.000 0.558 360 H N -1.050 118.033 119.070 0.022 0.000 2.489 360 H HA 0.341 4.900 4.556 0.004 0.000 0.343 360 H C 0.517 175.851 175.328 0.011 0.000 1.086 360 H CA 0.467 56.521 56.048 0.010 0.000 1.198 360 H CB 1.937 31.706 29.762 0.011 0.000 1.490 360 H HN 0.438 nan 8.280 nan 0.000 0.504 361 G N 2.843 111.704 108.800 0.102 0.000 2.708 361 G HA2 -0.319 3.644 3.960 0.004 0.000 0.229 361 G HA3 -0.319 3.644 3.960 0.004 0.000 0.229 361 G C 0.399 175.320 174.900 0.035 0.000 1.236 361 G CA 0.680 45.818 45.100 0.064 0.000 0.749 361 G HN 0.798 nan 8.290 nan 0.000 0.515 362 S N -0.727 115.000 115.700 0.044 0.000 2.546 362 S HA 0.694 5.166 4.470 0.004 0.000 0.272 362 S C -0.905 173.739 174.600 0.073 0.000 1.140 362 S CA 0.896 59.125 58.200 0.049 0.000 0.920 362 S CB 1.919 65.153 63.200 0.057 0.000 1.083 362 S HN 1.502 nan 8.310 nan 0.000 0.476 363 S N 2.440 118.212 115.700 0.121 0.000 2.540 363 S HA 0.750 5.222 4.470 0.004 0.000 0.275 363 S C -1.329 173.509 174.600 0.398 0.000 1.123 363 S CA -0.418 57.924 58.200 0.237 0.000 0.907 363 S CB 1.723 65.068 63.200 0.242 0.000 1.081 363 S HN 0.660 nan 8.310 nan 0.000 0.476 364 S N 3.294 119.158 115.700 0.273 0.000 2.449 364 S HA 0.526 4.998 4.470 0.004 0.000 0.310 364 S C -0.894 173.643 174.600 -0.104 0.000 1.096 364 S CA -0.560 57.711 58.200 0.119 0.000 1.095 364 S CB 1.110 64.333 63.200 0.039 0.000 1.007 364 S HN 0.696 nan 8.310 nan 0.000 0.474 365 L N 5.046 125.953 121.223 -0.526 0.000 2.262 365 L HA 0.412 4.755 4.340 0.004 0.000 0.288 365 L C -0.345 176.218 176.870 -0.512 0.000 1.035 365 L CA -0.418 53.935 54.840 -0.812 0.000 0.820 365 L CB 0.358 41.420 42.059 -1.661 0.000 1.204 365 L HN 0.696 nan 8.230 nan 0.000 0.424 366 H N 6.518 125.339 119.070 -0.415 0.000 2.467 366 H HA 0.440 4.998 4.556 0.004 0.000 0.326 366 H C -1.069 174.062 175.328 -0.329 0.000 1.094 366 H CA -0.563 55.294 56.048 -0.318 0.000 1.253 366 H CB 1.518 31.157 29.762 -0.205 0.000 1.439 366 H HN 0.546 nan 8.280 nan 0.000 0.479 367 I N 6.243 126.331 120.570 -0.804 0.000 2.411 367 I HA 0.177 4.350 4.170 0.004 0.000 0.284 367 I C -0.354 175.382 176.117 -0.636 0.000 1.012 367 I CA -0.809 60.138 61.300 -0.588 0.000 1.119 367 I CB 1.638 39.353 38.000 -0.475 0.000 1.261 367 I HN 0.441 nan 8.210 nan 0.000 0.448 368 K N 4.626 124.795 120.400 -0.384 0.000 2.118 368 K HA 0.430 4.753 4.320 0.004 0.000 0.254 368 K C -0.579 175.921 176.600 -0.167 0.000 0.961 368 K CA -0.568 55.580 56.287 -0.233 0.000 0.876 368 K CB 1.263 33.735 32.500 -0.047 0.000 1.077 368 K HN 0.460 nan 8.250 nan 0.000 0.440 369 D N 0.543 120.860 120.400 -0.138 0.000 2.746 369 D HA -0.127 4.516 4.640 0.004 0.000 0.241 369 D C -0.526 175.700 176.300 -0.124 0.000 1.140 369 D CA 0.517 54.454 54.000 -0.105 0.000 0.707 369 D CB -1.197 39.561 40.800 -0.069 0.000 1.034 369 D HN 0.379 nan 8.370 nan 0.000 0.423 370 V N 1.006 120.822 119.914 -0.163 0.000 2.509 370 V HA -0.115 4.008 4.120 0.004 0.000 0.297 370 V C 1.325 177.355 176.094 -0.106 0.000 1.014 370 V CA 0.697 62.904 62.300 -0.156 0.000 1.127 370 V CB 0.451 32.160 31.823 -0.191 0.000 0.925 370 V HN 0.090 nan 8.190 nan 0.000 0.480 371 K N 4.235 124.578 120.400 -0.095 0.000 2.090 371 K HA 0.478 4.800 4.320 0.004 0.000 0.249 371 K C 0.981 177.526 176.600 -0.092 0.000 0.995 371 K CA -0.866 55.368 56.287 -0.089 0.000 0.914 371 K CB 1.202 33.655 32.500 -0.078 0.000 1.057 371 K HN 0.385 nan 8.250 nan 0.000 0.462 372 L N 0.866 122.010 121.223 -0.132 0.000 2.131 372 L HA -0.174 4.168 4.340 0.004 0.000 0.210 372 L C 2.189 179.014 176.870 -0.075 0.000 1.092 372 L CA 1.472 56.219 54.840 -0.154 0.000 0.759 372 L CB -0.597 41.289 42.059 -0.288 0.000 0.903 372 L HN 0.756 nan 8.230 nan 0.000 0.435 373 S N -1.748 113.913 115.700 -0.065 0.000 2.547 373 S HA -0.122 4.350 4.470 0.004 0.000 0.235 373 S C 1.160 175.761 174.600 0.000 0.000 0.980 373 S CA 0.678 58.857 58.200 -0.035 0.000 0.941 373 S CB -0.315 62.859 63.200 -0.043 0.000 0.763 373 S HN 0.370 nan 8.310 nan 0.000 0.532 374 D N 1.915 122.322 120.400 0.012 0.000 2.349 374 D HA 0.115 4.758 4.640 0.004 0.000 0.224 374 D C 0.706 177.105 176.300 0.165 0.000 1.029 374 D CA 0.274 54.326 54.000 0.087 0.000 0.879 374 D CB 0.000 40.807 40.800 0.011 0.000 0.906 374 D HN 0.463 nan 8.370 nan 0.000 0.528 375 S N -0.276 115.483 115.700 0.098 0.000 2.576 375 S HA 0.464 4.937 4.470 0.004 0.000 0.276 375 S C 0.596 175.280 174.600 0.140 0.000 1.339 375 S CA 0.535 58.813 58.200 0.129 0.000 1.039 375 S CB 0.777 64.031 63.200 0.091 0.000 0.902 375 S HN 0.430 nan 8.310 nan 0.000 0.516 376 G N 3.257 112.174 108.800 0.195 0.000 2.318 376 G HA2 -0.027 3.936 3.960 0.004 0.000 0.367 376 G HA3 -0.027 3.936 3.960 0.004 0.000 0.367 376 G C -0.855 174.116 174.900 0.119 0.000 1.260 376 G CA -0.720 44.473 45.100 0.156 0.000 1.055 376 G HN 0.890 nan 8.290 nan 0.000 0.484 377 R N -0.337 120.098 120.500 -0.109 0.000 2.357 377 R HA 0.615 4.958 4.340 0.004 0.000 0.296 377 R C -1.106 174.999 176.300 -0.325 0.000 1.052 377 R CA -0.369 55.493 56.100 -0.397 0.000 0.988 377 R CB 0.360 30.319 30.300 -0.568 0.000 1.025 377 R HN 0.505 nan 8.270 nan 0.000 0.469 378 Y N 1.808 122.018 120.300 -0.151 0.000 2.391 378 Y HA 0.256 4.809 4.550 0.004 0.000 0.341 378 Y C -0.470 175.469 175.900 0.065 0.000 0.965 378 Y CA -0.952 57.175 58.100 0.045 0.000 1.067 378 Y CB 2.148 40.685 38.460 0.128 0.000 1.199 378 Y HN 0.543 nan 8.280 nan 0.000 0.450 379 D N 1.600 122.126 120.400 0.209 0.000 2.163 379 D HA 0.299 4.941 4.640 0.004 0.000 0.248 379 D C -1.075 175.226 176.300 0.002 0.000 1.035 379 D CA -0.335 53.702 54.000 0.061 0.000 0.872 379 D CB 1.946 42.741 40.800 -0.007 0.000 1.183 379 D HN 0.496 nan 8.370 nan 0.000 0.445 380 c N 2.297 120.770 118.600 -0.212 0.000 2.298 380 c HA 0.435 5.007 4.570 0.004 0.000 0.323 380 c C -0.444 173.440 174.090 -0.343 0.000 1.284 380 c CA -0.496 55.540 56.329 -0.487 0.000 1.577 380 c CB -0.535 41.557 42.510 -0.695 0.000 2.249 380 c HN 0.463 nan 8.230 nan 0.000 0.497 381 E N 3.620 123.638 120.200 -0.302 0.000 2.109 381 E HA 0.562 4.915 4.350 0.004 0.000 0.278 381 E C -0.296 176.187 176.600 -0.195 0.000 0.954 381 E CA 0.157 56.433 56.400 -0.207 0.000 0.779 381 E CB 1.447 31.065 29.700 -0.137 0.000 1.093 381 E HN 0.827 nan 8.360 nan 0.000 0.401 382 A N 2.839 125.569 122.820 -0.150 0.000 2.253 382 A HA 0.738 5.061 4.320 0.004 0.000 0.316 382 A C -0.551 177.019 177.584 -0.024 0.000 1.327 382 A CA -0.464 51.522 52.037 -0.086 0.000 0.917 382 A CB 0.648 19.619 19.000 -0.049 0.000 1.162 382 A HN 0.558 nan 8.150 nan 0.000 0.535 383 A N 2.588 125.394 122.820 -0.024 0.000 2.359 383 A HA 0.784 5.106 4.320 0.004 0.000 0.303 383 A C 0.233 177.831 177.584 0.022 0.000 1.066 383 A CA 0.137 52.175 52.037 0.002 0.000 0.730 383 A CB 1.063 20.055 19.000 -0.013 0.000 1.211 383 A HN 1.683 nan 8.150 nan 0.000 0.439 384 S N 1.645 117.365 115.700 0.033 0.000 2.788 384 S HA 0.524 4.997 4.470 0.004 0.000 0.291 384 S C 0.757 175.375 174.600 0.029 0.000 1.061 384 S CA -0.182 58.042 58.200 0.041 0.000 0.923 384 S CB 0.629 63.854 63.200 0.041 0.000 1.339 384 S HN 0.913 nan 8.310 nan 0.000 0.591 385 R N 0.044 120.560 120.500 0.026 0.000 2.335 385 R HA 0.417 4.759 4.340 0.004 0.000 0.223 385 R C 1.252 177.561 176.300 0.014 0.000 0.940 385 R CA 0.699 56.810 56.100 0.018 0.000 1.086 385 R CB -0.848 29.461 30.300 0.015 0.000 1.073 385 R HN 0.768 nan 8.270 nan 0.000 0.504 386 I N -4.658 115.921 120.570 0.016 0.000 4.624 386 I HA 0.492 4.664 4.170 0.004 0.000 0.327 386 I C 0.412 176.538 176.117 0.014 0.000 1.295 386 I CA 0.015 61.322 61.300 0.013 0.000 1.267 386 I CB 1.596 39.602 38.000 0.010 0.000 1.249 386 I HN 0.098 nan 8.210 nan 0.000 0.440 387 G N 0.944 109.757 108.800 0.021 0.000 3.246 387 G HA2 0.419 4.382 3.960 0.004 0.000 0.234 387 G HA3 0.419 4.382 3.960 0.004 0.000 0.234 387 G C -0.346 174.574 174.900 0.033 0.000 3.750 387 G CA -0.139 44.977 45.100 0.027 0.000 0.588 387 G HN 0.803 nan 8.290 nan 0.000 0.345 388 G N -0.083 108.748 108.800 0.052 0.000 2.596 388 G HA2 0.716 4.678 3.960 0.004 0.000 0.296 388 G HA3 0.716 4.678 3.960 0.004 0.000 0.296 388 G C -1.558 173.430 174.900 0.147 0.000 1.513 388 G CA -0.194 44.946 45.100 0.066 0.000 0.851 388 G HN 1.180 nan 8.290 nan 0.000 0.548 389 H N 0.099 119.160 119.070 -0.015 0.000 3.093 389 H HA 0.429 4.988 4.556 0.004 0.000 0.312 389 H C -2.041 173.257 175.328 -0.050 0.000 1.213 389 H CA -0.433 55.606 56.048 -0.015 0.000 1.366 389 H CB 2.135 31.903 29.762 0.010 0.000 1.998 389 H HN 0.719 nan 8.280 nan 0.000 0.522 390 Q N 4.185 123.641 119.800 -0.574 0.000 2.331 390 Q HA 0.465 4.807 4.340 0.004 0.000 0.272 390 Q C -1.712 173.980 176.000 -0.514 0.000 1.062 390 Q CA -0.819 54.714 55.803 -0.450 0.000 0.806 390 Q CB 2.277 30.890 28.738 -0.208 0.000 1.312 390 Q HN 0.588 nan 8.270 nan 0.000 0.431 391 K N 1.346 121.522 120.400 -0.374 0.000 2.435 391 K HA 0.595 4.917 4.320 0.004 0.000 0.251 391 K C -1.284 175.237 176.600 -0.131 0.000 0.954 391 K CA -0.788 55.363 56.287 -0.227 0.000 0.820 391 K CB 2.480 34.857 32.500 -0.206 0.000 1.292 391 K HN 0.593 nan 8.250 nan 0.000 0.436 392 S N 1.341 117.004 115.700 -0.063 0.000 2.578 392 S HA 0.640 5.113 4.470 0.004 0.000 0.301 392 S C -0.729 173.865 174.600 -0.010 0.000 1.091 392 S CA -0.835 57.327 58.200 -0.063 0.000 1.032 392 S CB 1.139 64.270 63.200 -0.115 0.000 1.064 392 S HN 0.561 nan 8.310 nan 0.000 0.508 393 M N 0.704 120.283 119.600 -0.034 0.000 2.631 393 M HA 0.688 5.170 4.480 0.004 0.000 0.288 393 M C -2.040 174.214 176.300 -0.077 0.000 1.260 393 M CA -0.752 54.588 55.300 0.066 0.000 0.842 393 M CB 0.686 33.368 32.600 0.137 0.000 1.743 393 M HN 0.459 nan 8.290 nan 0.000 0.461 394 Y N 0.815 121.193 120.300 0.131 0.000 2.376 394 Y HA 0.689 5.241 4.550 0.004 0.000 0.340 394 Y C -1.070 174.900 175.900 0.117 0.000 0.965 394 Y CA -0.991 57.193 58.100 0.140 0.000 1.078 394 Y CB 1.967 40.484 38.460 0.094 0.000 1.193 394 Y HN 0.779 nan 8.280 nan 0.000 0.452 395 L N 4.511 125.891 121.223 0.262 0.000 2.268 395 L HA 0.349 4.692 4.340 0.004 0.000 0.289 395 L C -0.650 176.309 176.870 0.149 0.000 1.064 395 L CA -0.312 54.611 54.840 0.138 0.000 0.824 395 L CB 0.158 42.250 42.059 0.055 0.000 1.202 395 L HN 0.580 nan 8.230 nan 0.000 0.433 396 D N 5.218 125.687 120.400 0.116 0.000 2.295 396 D HA 0.319 4.961 4.640 0.004 0.000 0.248 396 D C -0.608 175.749 176.300 0.096 0.000 1.154 396 D CA 0.048 54.114 54.000 0.110 0.000 0.857 396 D CB 0.582 41.437 40.800 0.092 0.000 1.117 396 D HN 0.493 nan 8.370 nan 0.000 0.468 397 I N 3.565 124.209 120.570 0.123 0.000 2.355 397 I HA 0.250 4.422 4.170 0.004 0.000 0.288 397 I C 0.417 176.681 176.117 0.244 0.000 0.999 397 I CA -0.723 60.664 61.300 0.144 0.000 1.163 397 I CB 1.364 39.431 38.000 0.112 0.000 1.316 397 I HN 0.276 nan 8.210 nan 0.000 0.454 398 E N 6.172 126.493 120.200 0.203 0.000 2.248 398 E HA 0.604 4.956 4.350 0.004 0.000 0.272 398 E C -1.544 175.189 176.600 0.222 0.000 1.008 398 E CA -0.634 55.840 56.400 0.123 0.000 0.856 398 E CB 2.007 31.742 29.700 0.058 0.000 1.120 398 E HN 0.509 nan 8.360 nan 0.000 0.397 399 Y N -2.088 118.203 120.300 -0.016 0.000 2.573 399 Y HA 0.558 5.110 4.550 0.004 0.000 0.328 399 Y C -0.881 174.973 175.900 -0.077 0.000 1.170 399 Y CA -1.561 56.520 58.100 -0.031 0.000 1.078 399 Y CB 0.211 38.661 38.460 -0.017 0.000 1.341 399 Y HN 0.543 nan 8.280 nan 0.000 0.459 400 A N 2.701 125.539 122.820 0.028 0.000 2.520 400 A HA 0.449 4.771 4.320 0.004 0.000 0.235 400 A C -2.570 175.009 177.584 -0.008 0.000 1.065 400 A CA -1.125 50.886 52.037 -0.044 0.000 0.764 400 A CB -0.643 18.349 19.000 -0.013 0.000 1.002 400 A HN 0.541 nan 8.150 nan 0.000 0.502 401 P HA 0.137 nan 4.420 nan 0.000 0.264 401 P C -0.598 176.579 177.300 -0.205 0.000 1.183 401 P CA 0.493 63.474 63.100 -0.199 0.000 0.763 401 P CB 0.355 31.871 31.700 -0.306 0.000 0.807 402 K N 2.452 122.753 120.400 -0.165 0.000 2.259 402 K HA 0.501 4.824 4.320 0.004 0.000 0.252 402 K C -0.762 175.665 176.600 -0.288 0.000 0.936 402 K CA -0.532 55.673 56.287 -0.137 0.000 0.810 402 K CB 1.093 33.602 32.500 0.015 0.000 1.143 402 K HN 0.272 nan 8.250 nan 0.000 0.427 403 F N 3.225 123.187 119.950 0.020 0.000 2.405 403 F HA 0.258 4.788 4.527 0.004 0.000 0.355 403 F C 0.778 176.600 175.800 0.036 0.000 1.121 403 F CA -0.804 57.217 58.000 0.034 0.000 1.112 403 F CB 0.532 39.545 39.000 0.021 0.000 1.126 403 F HN 0.401 nan 8.300 nan 0.000 0.481 404 I N -0.697 119.988 120.570 0.191 0.000 3.569 404 I HA 0.365 4.537 4.170 0.004 0.000 0.334 404 I C -0.055 176.151 176.117 0.149 0.000 1.570 404 I CA -0.208 61.170 61.300 0.130 0.000 1.082 404 I CB -0.094 37.953 38.000 0.077 0.000 1.323 404 I HN 0.155 nan 8.210 nan 0.000 0.489 405 S N 1.424 117.251 115.700 0.212 0.000 2.565 405 S HA 0.173 4.646 4.470 0.004 0.000 0.276 405 S C 1.161 175.858 174.600 0.162 0.000 1.326 405 S CA -0.287 58.050 58.200 0.229 0.000 1.045 405 S CB 0.713 64.141 63.200 0.381 0.000 0.918 405 S HN 0.570 nan 8.310 nan 0.000 0.505 406 N N 1.312 120.097 118.700 0.143 0.000 2.457 406 N HA -0.041 4.701 4.740 0.004 0.000 0.180 406 N C 0.293 175.851 175.510 0.080 0.000 1.050 406 N CA 0.492 53.598 53.050 0.093 0.000 0.906 406 N CB 0.224 38.760 38.487 0.081 0.000 0.968 406 N HN 0.635 nan 8.380 nan 0.000 0.445 407 Q N -0.216 119.659 119.800 0.124 0.000 2.289 407 Q HA 0.146 4.488 4.340 0.004 0.000 0.270 407 Q C -0.400 175.726 176.000 0.210 0.000 1.038 407 Q CA -0.468 55.375 55.803 0.068 0.000 0.812 407 Q CB 1.553 30.248 28.738 -0.070 0.000 1.300 407 Q HN 0.115 nan 8.270 nan 0.000 0.427 408 T N 0.378 115.003 114.554 0.117 0.000 3.004 408 T HA 0.382 4.734 4.350 0.004 0.000 0.266 408 T C 0.452 175.314 174.700 0.269 0.000 0.986 408 T CA -0.028 62.158 62.100 0.143 0.000 0.902 408 T CB 0.104 68.796 68.868 -0.294 0.000 1.118 408 T HN 0.474 nan 8.240 nan 0.000 0.522 409 I N 1.844 122.480 120.570 0.111 0.000 2.355 409 I HA 0.477 4.649 4.170 0.004 0.000 0.288 409 I C -1.148 174.907 176.117 -0.103 0.000 0.999 409 I CA -1.236 60.087 61.300 0.038 0.000 1.163 409 I CB 1.144 39.117 38.000 -0.046 0.000 1.316 409 I HN 0.089 nan 8.210 nan 0.000 0.454 410 Y N 4.933 125.156 120.300 -0.127 0.000 2.487 410 Y HA 0.557 5.109 4.550 0.004 0.000 0.337 410 Y C -0.675 175.081 175.900 -0.240 0.000 1.076 410 Y CA -0.691 57.372 58.100 -0.062 0.000 1.115 410 Y CB 1.884 40.346 38.460 0.003 0.000 1.235 410 Y HN 0.337 nan 8.280 nan 0.000 0.468 411 Y N 0.496 120.987 120.300 0.318 0.000 2.485 411 Y HA 0.619 5.173 4.550 0.005 0.000 0.345 411 Y C -0.037 176.054 175.900 0.319 0.000 0.998 411 Y CA -0.725 57.548 58.100 0.289 0.000 1.059 411 Y CB 2.455 41.033 38.460 0.196 0.000 1.234 411 Y HN 0.504 nan 8.280 nan 0.000 0.461 412 S N 1.193 117.220 115.700 0.545 0.000 2.547 412 S HA 0.502 4.974 4.470 0.004 0.000 0.270 412 S C -1.811 173.159 174.600 0.617 0.000 1.150 412 S CA -0.736 57.766 58.200 0.503 0.000 0.850 412 S CB 0.604 64.048 63.200 0.407 0.000 1.118 412 S HN 0.524 nan 8.310 nan 0.000 0.461 413 W N 1.926 123.369 121.300 0.240 0.000 2.086 413 W HA 0.513 5.174 4.660 0.002 0.000 0.355 413 W C 0.653 177.335 176.519 0.272 0.000 1.313 413 W CA -0.478 56.977 57.345 0.183 0.000 1.358 413 W CB 0.182 29.708 29.460 0.110 0.000 1.166 413 W HN 0.714 nan 8.180 nan 0.000 0.630 414 E N 0.075 120.479 120.200 0.341 0.000 2.344 414 E HA 0.381 4.733 4.350 0.004 0.000 0.270 414 E C 0.863 177.621 176.600 0.262 0.000 1.021 414 E CA 1.319 57.893 56.400 0.291 0.000 0.887 414 E CB 0.373 30.143 29.700 0.116 0.000 0.997 414 E HN 0.589 nan 8.360 nan 0.000 0.429 415 G N 3.223 112.149 108.800 0.209 0.000 2.143 415 G HA2 -0.261 3.702 3.960 0.004 0.000 0.249 415 G HA3 -0.261 3.702 3.960 0.004 0.000 0.249 415 G C -0.139 174.851 174.900 0.149 0.000 0.981 415 G CA 0.027 45.218 45.100 0.153 0.000 0.665 415 G HN 0.507 nan 8.290 nan 0.000 0.528 416 N N 0.736 119.539 118.700 0.170 0.000 2.384 416 N HA 0.674 5.416 4.740 0.004 0.000 0.301 416 N C -2.730 172.817 175.510 0.063 0.000 1.133 416 N CA -1.770 51.355 53.050 0.125 0.000 0.853 416 N CB 1.923 40.507 38.487 0.162 0.000 1.241 416 N HN 0.011 nan 8.380 nan 0.000 0.502 417 P HA 0.391 nan 4.420 nan 0.000 0.277 417 P C -0.837 176.457 177.300 -0.009 0.000 1.240 417 P CA -0.311 62.784 63.100 -0.007 0.000 0.798 417 P CB 0.828 32.523 31.700 -0.008 0.000 0.979 418 I N 1.839 122.370 120.570 -0.065 0.000 2.649 418 I HA 0.344 4.516 4.170 0.004 0.000 0.289 418 I C -1.677 174.327 176.117 -0.190 0.000 1.222 418 I CA -0.525 60.730 61.300 -0.075 0.000 1.046 418 I CB 1.576 39.538 38.000 -0.064 0.000 1.272 418 I HN 0.081 nan 8.210 nan 0.000 0.425 419 N N 7.822 126.418 118.700 -0.174 0.000 2.426 419 N HA 0.563 5.305 4.740 0.004 0.000 0.275 419 N C -1.026 174.188 175.510 -0.493 0.000 1.019 419 N CA -0.125 52.759 53.050 -0.276 0.000 0.941 419 N CB 1.770 40.154 38.487 -0.171 0.000 1.123 419 N HN 0.480 nan 8.380 nan 0.000 0.486 420 I N 0.733 120.883 120.570 -0.699 0.000 2.355 420 I HA 0.155 4.328 4.170 0.004 0.000 0.288 420 I C 0.304 176.110 176.117 -0.518 0.000 0.999 420 I CA -0.562 60.116 61.300 -1.037 0.000 1.163 420 I CB 1.395 38.607 38.000 -1.313 0.000 1.316 420 I HN 0.275 nan 8.210 nan 0.000 0.454 421 S N 6.130 121.688 115.700 -0.237 0.000 2.422 421 S HA 0.247 4.719 4.470 0.004 0.000 0.298 421 S C -0.508 174.160 174.600 0.114 0.000 1.118 421 S CA -0.508 57.714 58.200 0.036 0.000 1.083 421 S CB 0.606 63.862 63.200 0.093 0.000 0.971 421 S HN 0.757 nan 8.310 nan 0.000 0.478 422 c N 6.166 124.864 118.600 0.164 0.000 2.246 422 c HA 0.540 5.113 4.570 0.004 0.000 0.329 422 c C -0.649 173.535 174.090 0.158 0.000 1.221 422 c CA -0.729 55.638 56.329 0.063 0.000 1.697 422 c CB -1.038 41.272 42.510 -0.335 0.000 2.312 422 c HN 0.804 nan 8.230 nan 0.000 0.509 423 D N 5.225 125.776 120.400 0.251 0.000 2.344 423 D HA 0.448 5.091 4.640 0.004 0.000 0.239 423 D C -0.739 175.647 176.300 0.143 0.000 1.064 423 D CA -0.005 54.098 54.000 0.172 0.000 0.829 423 D CB 2.184 43.084 40.800 0.167 0.000 1.129 423 D HN 0.393 nan 8.370 nan 0.000 0.506 424 V N 2.578 122.505 119.914 0.021 0.000 2.604 424 V HA 0.321 4.444 4.120 0.004 0.000 0.305 424 V C -0.177 175.872 176.094 -0.075 0.000 1.043 424 V CA -0.951 61.274 62.300 -0.126 0.000 0.888 424 V CB 2.226 33.888 31.823 -0.269 0.000 0.995 424 V HN 0.451 nan 8.190 nan 0.000 0.429 425 K N 2.337 122.703 120.400 -0.058 0.000 2.274 425 K HA 0.860 5.182 4.320 0.004 0.000 0.262 425 K C -0.530 176.096 176.600 0.043 0.000 0.961 425 K CA -0.337 55.967 56.287 0.028 0.000 0.833 425 K CB 1.883 34.442 32.500 0.099 0.000 1.102 425 K HN 0.710 nan 8.250 nan 0.000 0.436 426 S N 1.702 117.358 115.700 -0.073 0.000 2.550 426 S HA 0.477 4.949 4.470 0.004 0.000 0.270 426 S C -1.509 172.814 174.600 -0.462 0.000 1.145 426 S CA -0.998 56.991 58.200 -0.351 0.000 0.852 426 S CB 1.402 64.434 63.200 -0.280 0.000 1.119 426 S HN 0.709 nan 8.310 nan 0.000 0.465 427 N N 1.423 119.622 118.700 -0.836 0.000 2.533 427 N HA 0.610 5.353 4.740 0.004 0.000 0.289 427 N C -3.226 172.069 175.510 -0.359 0.000 1.103 427 N CA -1.332 51.432 53.050 -0.475 0.000 0.877 427 N CB 2.188 40.465 38.487 -0.350 0.000 1.419 427 N HN 0.346 nan 8.380 nan 0.000 0.517 428 P HA 0.305 nan 4.420 nan 0.000 0.274 428 P C -2.623 174.599 177.300 -0.131 0.000 1.256 428 P CA -1.068 61.972 63.100 -0.099 0.000 0.795 428 P CB -0.046 31.651 31.700 -0.005 0.000 1.038 429 P HA 0.023 nan 4.420 nan 0.000 0.263 429 P C -0.595 176.656 177.300 -0.082 0.000 1.175 429 P CA 0.935 63.984 63.100 -0.085 0.000 0.761 429 P CB 0.007 31.676 31.700 -0.053 0.000 0.794 430 A N 3.037 125.799 122.820 -0.097 0.000 2.281 430 A HA 0.613 4.936 4.320 0.004 0.000 0.329 430 A C 0.016 177.559 177.584 -0.067 0.000 1.122 430 A CA -0.359 51.627 52.037 -0.086 0.000 0.850 430 A CB 0.573 19.501 19.000 -0.121 0.000 1.207 430 A HN 0.522 nan 8.150 nan 0.000 0.495 431 S N 0.594 116.270 115.700 -0.040 0.000 2.457 431 S HA 0.658 5.131 4.470 0.004 0.000 0.289 431 S C -0.385 174.170 174.600 -0.076 0.000 1.163 431 S CA -0.413 57.756 58.200 -0.051 0.000 1.078 431 S CB 0.071 63.288 63.200 0.029 0.000 0.987 431 S HN 0.464 nan 8.310 nan 0.000 0.482 432 I N 2.925 123.372 120.570 -0.206 0.000 2.525 432 I HA 0.520 4.693 4.170 0.004 0.000 0.301 432 I C -0.247 175.607 176.117 -0.439 0.000 0.992 432 I CA -0.798 60.380 61.300 -0.203 0.000 1.162 432 I CB 1.432 39.334 38.000 -0.163 0.000 1.332 432 I HN 0.731 nan 8.210 nan 0.000 0.458 433 H N 2.203 121.228 119.070 -0.074 0.000 2.996 433 H HA 0.368 4.926 4.556 0.004 0.000 0.368 433 H C -1.671 173.585 175.328 -0.120 0.000 1.185 433 H CA -0.443 55.584 56.048 -0.035 0.000 1.160 433 H CB 1.652 31.424 29.762 0.017 0.000 1.820 433 H HN 0.463 nan 8.280 nan 0.000 0.547 434 W N 1.700 123.096 121.300 0.160 0.000 2.512 434 W HA 0.671 5.334 4.660 0.004 0.000 0.335 434 W C -0.125 176.466 176.519 0.120 0.000 1.088 434 W CA -0.403 57.010 57.345 0.114 0.000 1.236 434 W CB 1.247 30.735 29.460 0.045 0.000 1.307 434 W HN 0.271 nan 8.180 nan 0.000 0.567 435 R N 1.120 121.862 120.500 0.403 0.000 2.774 435 R HA 0.633 4.975 4.340 0.004 0.000 0.272 435 R C -1.193 175.219 176.300 0.186 0.000 1.000 435 R CA -1.484 54.747 56.100 0.219 0.000 0.906 435 R CB 2.505 32.867 30.300 0.104 0.000 1.227 435 R HN 0.454 nan 8.270 nan 0.000 0.468 436 R N 1.226 121.762 120.500 0.061 0.000 3.207 436 R HA 0.129 4.471 4.340 0.004 0.000 0.238 436 R C -1.183 175.077 176.300 -0.067 0.000 1.724 436 R CA -0.004 56.063 56.100 -0.054 0.000 1.079 436 R CB 0.460 30.657 30.300 -0.172 0.000 1.503 436 R HN 0.672 nan 8.270 nan 0.000 0.471 437 D N 1.533 121.895 120.400 -0.064 0.000 2.417 437 D HA 0.025 4.667 4.640 0.004 0.000 0.207 437 D C 0.823 177.091 176.300 -0.052 0.000 1.075 437 D CA 0.308 54.273 54.000 -0.059 0.000 0.851 437 D CB 0.806 41.561 40.800 -0.076 0.000 0.976 437 D HN 0.435 nan 8.370 nan 0.000 0.505 438 K N 0.104 120.477 120.400 -0.045 0.000 2.348 438 K HA 0.081 4.403 4.320 0.004 0.000 0.194 438 K C 0.545 177.130 176.600 -0.026 0.000 1.052 438 K CA -0.177 56.085 56.287 -0.042 0.000 1.004 438 K CB 0.834 33.309 32.500 -0.042 0.000 0.873 438 K HN -0.096 nan 8.250 nan 0.000 0.523 439 L N 3.491 124.705 121.223 -0.015 0.000 2.433 439 L HA 0.100 4.443 4.340 0.004 0.000 0.275 439 L C -0.151 176.737 176.870 0.029 0.000 1.128 439 L CA 0.297 55.137 54.840 0.000 0.000 0.875 439 L CB 1.097 43.156 42.059 -0.000 0.000 1.171 439 L HN 0.002 nan 8.230 nan 0.000 0.463 440 V N 7.249 127.175 119.914 0.021 0.000 2.521 440 V HA 0.160 4.283 4.120 0.004 0.000 0.286 440 V C 0.246 176.390 176.094 0.082 0.000 1.034 440 V CA -0.314 62.017 62.300 0.051 0.000 1.045 440 V CB 0.873 32.689 31.823 -0.012 0.000 0.974 440 V HN 0.567 nan 8.190 nan 0.000 0.480 441 L N 7.952 129.262 121.223 0.146 0.000 2.343 441 L HA 0.578 4.921 4.340 0.004 0.000 0.275 441 L C -2.129 174.805 176.870 0.108 0.000 1.056 441 L CA -1.910 53.003 54.840 0.122 0.000 0.804 441 L CB 1.513 43.665 42.059 0.154 0.000 1.203 441 L HN 0.510 nan 8.230 nan 0.000 0.440 442 P HA 0.285 nan 4.420 nan 0.000 0.282 442 P C -0.754 176.556 177.300 0.017 0.000 1.249 442 P CA -0.466 62.643 63.100 0.016 0.000 0.806 442 P CB 1.052 32.739 31.700 -0.022 0.000 0.984 443 A N 2.719 125.548 122.820 0.014 0.000 2.346 443 A HA 0.138 4.460 4.320 0.004 0.000 0.252 443 A C 1.252 178.835 177.584 -0.001 0.000 1.089 443 A CA -0.020 52.021 52.037 0.007 0.000 0.797 443 A CB 0.145 19.147 19.000 0.004 0.000 1.047 443 A HN 0.425 nan 8.150 nan 0.000 0.494 444 K N 0.858 121.256 120.400 -0.003 0.000 2.366 444 K HA -0.064 4.258 4.320 0.004 0.000 0.198 444 K C 0.695 177.291 176.600 -0.006 0.000 1.044 444 K CA 0.986 57.270 56.287 -0.005 0.000 0.973 444 K CB -0.062 32.435 32.500 -0.005 0.000 0.767 444 K HN 0.847 nan 8.250 nan 0.000 0.475 445 N N 0.501 119.197 118.700 -0.006 0.000 2.279 445 N HA -0.040 4.702 4.740 0.004 0.000 0.226 445 N C -0.254 175.252 175.510 -0.007 0.000 1.126 445 N CA -0.119 52.927 53.050 -0.006 0.000 0.846 445 N CB 0.142 38.625 38.487 -0.005 0.000 1.050 445 N HN -0.070 nan 8.380 nan 0.000 0.502 446 T N -2.598 111.951 114.554 -0.009 0.000 2.918 446 T HA 0.516 4.869 4.350 0.004 0.000 0.286 446 T C 0.546 175.238 174.700 -0.014 0.000 1.026 446 T CA -0.484 61.610 62.100 -0.011 0.000 1.031 446 T CB 1.736 70.596 68.868 -0.013 0.000 1.046 446 T HN 0.123 nan 8.240 nan 0.000 0.479 447 T N -1.415 113.130 114.554 -0.014 0.000 3.275 447 T HA 0.234 4.587 4.350 0.004 0.000 0.298 447 T C 0.690 175.380 174.700 -0.017 0.000 0.988 447 T CA -0.428 61.664 62.100 -0.014 0.000 0.936 447 T CB -0.393 68.471 68.868 -0.008 0.000 1.159 447 T HN 0.711 nan 8.240 nan 0.000 0.519 448 N N 0.475 119.159 118.700 -0.025 0.000 2.160 448 N HA 0.226 4.969 4.740 0.004 0.000 0.226 448 N C -0.673 174.805 175.510 -0.054 0.000 1.256 448 N CA -0.368 52.663 53.050 -0.033 0.000 0.890 448 N CB 0.210 38.677 38.487 -0.033 0.000 1.116 448 N HN 0.232 nan 8.380 nan 0.000 0.517 449 L N 0.899 122.088 121.223 -0.057 0.000 2.346 449 L HA 0.561 4.903 4.340 0.004 0.000 0.276 449 L C -0.403 176.415 176.870 -0.088 0.000 1.006 449 L CA -0.181 54.608 54.840 -0.085 0.000 0.817 449 L CB 1.860 43.872 42.059 -0.078 0.000 1.272 449 L HN 0.005 nan 8.230 nan 0.000 0.421 450 K N 0.657 120.990 120.400 -0.112 0.000 2.527 450 K HA 0.708 5.030 4.320 0.004 0.000 0.260 450 K C -1.019 175.437 176.600 -0.240 0.000 0.937 450 K CA -0.834 55.342 56.287 -0.186 0.000 0.826 450 K CB 2.608 34.985 32.500 -0.205 0.000 1.359 450 K HN 0.658 nan 8.250 nan 0.000 0.434 451 T N -1.200 113.156 114.554 -0.331 0.000 2.888 451 T HA 0.590 4.943 4.350 0.004 0.000 0.284 451 T C -0.925 173.508 174.700 -0.446 0.000 1.017 451 T CA -0.646 61.324 62.100 -0.216 0.000 1.022 451 T CB 0.537 69.391 68.868 -0.024 0.000 1.013 451 T HN 0.406 nan 8.240 nan 0.000 0.465 452 Y N 0.568 120.870 120.300 0.003 0.000 2.338 452 Y HA 0.599 5.151 4.550 0.004 0.000 0.333 452 Y C 0.382 176.293 175.900 0.017 0.000 0.968 452 Y CA -0.900 57.201 58.100 0.002 0.000 1.123 452 Y CB 2.344 40.797 38.460 -0.012 0.000 1.165 452 Y HN 0.775 nan 8.280 nan 0.000 0.452 453 S N 2.188 117.956 115.700 0.114 0.000 2.449 453 S HA 0.619 5.092 4.470 0.004 0.000 0.310 453 S C -0.388 174.245 174.600 0.056 0.000 1.096 453 S CA -0.463 57.774 58.200 0.062 0.000 1.095 453 S CB 0.330 63.532 63.200 0.005 0.000 1.007 453 S HN 0.707 nan 8.310 nan 0.000 0.474 454 T N 1.861 116.443 114.554 0.047 0.000 3.296 454 T HA 0.588 4.940 4.350 0.004 0.000 0.333 454 T C 1.043 175.755 174.700 0.020 0.000 1.280 454 T CA 0.003 62.124 62.100 0.035 0.000 1.558 454 T CB 0.163 69.056 68.868 0.043 0.000 0.929 454 T HN 1.269 nan 8.240 nan 0.000 0.596 455 G N 4.547 113.350 108.800 0.005 0.000 4.430 455 G HA2 -0.455 3.507 3.960 0.004 0.000 0.332 455 G HA3 -0.455 3.507 3.960 0.004 0.000 0.332 455 G C 0.969 175.861 174.900 -0.013 0.000 1.338 455 G CA 0.831 45.928 45.100 -0.005 0.000 1.024 455 G HN 1.059 nan 8.290 nan 0.000 0.750 456 R N 0.890 121.390 120.500 -0.001 0.000 2.362 456 R HA 0.515 4.857 4.340 0.004 0.000 0.227 456 R C 0.768 177.076 176.300 0.014 0.000 0.905 456 R CA 0.757 56.854 56.100 -0.004 0.000 1.067 456 R CB 0.336 30.640 30.300 0.006 0.000 1.078 456 R HN 0.503 nan 8.270 nan 0.000 0.516 457 K N 1.284 121.701 120.400 0.028 0.000 2.443 457 K HA 0.341 4.663 4.320 0.004 0.000 0.252 457 K C -1.782 174.857 176.600 0.066 0.000 0.933 457 K CA -0.854 55.467 56.287 0.056 0.000 0.792 457 K CB 1.958 34.498 32.500 0.068 0.000 1.185 457 K HN 0.089 nan 8.250 nan 0.000 0.425 458 M N 6.457 126.112 119.600 0.093 0.000 2.190 458 M HA 0.421 4.904 4.480 0.004 0.000 0.312 458 M C -1.523 174.958 176.300 0.302 0.000 0.990 458 M CA -0.636 54.758 55.300 0.158 0.000 0.927 458 M CB 1.175 33.836 32.600 0.101 0.000 1.571 458 M HN 0.594 nan 8.290 nan 0.000 0.427 459 I N 5.167 125.880 120.570 0.237 0.000 2.365 459 I HA 0.275 4.447 4.170 0.004 0.000 0.291 459 I C -0.712 175.434 176.117 0.048 0.000 1.004 459 I CA -0.577 60.808 61.300 0.141 0.000 1.311 459 I CB 1.314 39.364 38.000 0.083 0.000 1.401 459 I HN 0.624 nan 8.210 nan 0.000 0.491 460 L N 7.127 128.142 121.223 -0.347 0.000 2.262 460 L HA 0.357 4.699 4.340 0.004 0.000 0.288 460 L C -0.054 176.534 176.870 -0.470 0.000 1.035 460 L CA -0.254 54.170 54.840 -0.693 0.000 0.820 460 L CB 1.052 42.094 42.059 -1.696 0.000 1.204 460 L HN 0.672 nan 8.230 nan 0.000 0.424 461 E N 5.994 126.063 120.200 -0.219 0.000 2.115 461 E HA 0.328 4.680 4.350 0.004 0.000 0.282 461 E C -0.988 175.499 176.600 -0.190 0.000 0.987 461 E CA -0.547 55.773 56.400 -0.134 0.000 0.797 461 E CB 1.007 30.782 29.700 0.126 0.000 1.086 461 E HN 0.567 nan 8.360 nan 0.000 0.397 462 I N 4.127 124.553 120.570 -0.240 0.000 2.371 462 I HA 0.401 4.574 4.170 0.004 0.000 0.282 462 I C -0.493 175.545 176.117 -0.132 0.000 1.031 462 I CA -0.469 60.704 61.300 -0.211 0.000 1.180 462 I CB 1.336 39.154 38.000 -0.304 0.000 1.336 462 I HN 0.439 nan 8.210 nan 0.000 0.467 463 A N 8.745 131.517 122.820 -0.080 0.000 2.457 463 A HA 0.803 5.125 4.320 0.004 0.000 0.283 463 A C -2.771 174.799 177.584 -0.023 0.000 1.166 463 A CA -1.063 50.949 52.037 -0.042 0.000 0.740 463 A CB 1.070 20.055 19.000 -0.024 0.000 1.181 463 A HN 0.386 nan 8.150 nan 0.000 0.446 464 P HA 0.565 nan 4.420 nan 0.000 0.288 464 P C -0.017 177.265 177.300 -0.029 0.000 1.297 464 P CA -0.262 62.833 63.100 -0.008 0.000 0.864 464 P CB 1.247 32.962 31.700 0.026 0.000 1.237 465 T N -1.926 112.607 114.554 -0.034 0.000 2.907 465 T HA 0.410 4.762 4.350 0.004 0.000 0.298 465 T C 0.291 174.995 174.700 0.007 0.000 1.017 465 T CA -0.216 61.823 62.100 -0.103 0.000 1.118 465 T CB -0.188 68.541 68.868 -0.232 0.000 0.948 465 T HN 0.309 nan 8.240 nan 0.000 0.531 466 S N 1.125 116.821 115.700 -0.006 0.000 2.726 466 S HA 0.315 4.788 4.470 0.004 0.000 0.308 466 S C 0.923 175.630 174.600 0.179 0.000 1.115 466 S CA -0.692 57.561 58.200 0.088 0.000 0.965 466 S CB 1.745 64.975 63.200 0.050 0.000 1.145 466 S HN 0.976 nan 8.310 nan 0.000 0.532 467 D N 1.958 122.493 120.400 0.226 0.000 2.133 467 D HA -0.188 4.455 4.640 0.004 0.000 0.195 467 D C 1.632 178.108 176.300 0.293 0.000 0.997 467 D CA 1.773 55.964 54.000 0.317 0.000 0.840 467 D CB -0.064 40.824 40.800 0.148 0.000 0.947 467 D HN 0.553 nan 8.370 nan 0.000 0.452 468 N N -0.008 118.776 118.700 0.139 0.000 2.512 468 N HA -0.145 4.597 4.740 0.004 0.000 0.183 468 N C 0.623 176.162 175.510 0.048 0.000 1.073 468 N CA 0.787 53.886 53.050 0.082 0.000 0.911 468 N CB -0.249 38.259 38.487 0.036 0.000 0.964 468 N HN 0.260 nan 8.380 nan 0.000 0.447 469 D N -0.162 120.245 120.400 0.010 0.000 2.317 469 D HA 0.026 4.668 4.640 0.004 0.000 0.211 469 D C -0.222 176.020 176.300 -0.097 0.000 0.966 469 D CA 0.279 54.234 54.000 -0.074 0.000 0.876 469 D CB -0.106 40.571 40.800 -0.205 0.000 0.927 469 D HN 0.205 nan 8.370 nan 0.000 0.519 470 F N 0.278 120.281 119.950 0.088 0.000 2.399 470 F HA 0.474 5.005 4.527 0.006 0.000 0.342 470 F C 1.558 177.382 175.800 0.041 0.000 1.106 470 F CA 0.365 58.422 58.000 0.095 0.000 1.196 470 F CB 1.520 40.561 39.000 0.068 0.000 1.163 470 F HN -0.015 nan 8.300 nan 0.000 0.547 471 G N 2.437 111.382 108.800 0.240 0.000 2.247 471 G HA2 0.075 4.037 3.960 0.004 0.000 0.229 471 G HA3 0.075 4.037 3.960 0.004 0.000 0.229 471 G C -1.391 173.549 174.900 0.067 0.000 1.345 471 G CA -1.282 43.873 45.100 0.091 0.000 1.100 471 G HN 0.545 nan 8.290 nan 0.000 0.473 472 R N -0.381 120.086 120.500 -0.055 0.000 2.407 472 R HA 0.660 5.003 4.340 0.004 0.000 0.303 472 R C -1.370 174.845 176.300 -0.142 0.000 0.981 472 R CA -0.455 55.651 56.100 0.009 0.000 0.905 472 R CB 1.493 31.803 30.300 0.017 0.000 1.099 472 R HN 0.471 nan 8.270 nan 0.000 0.459 473 Y N 0.398 120.807 120.300 0.182 0.000 2.524 473 Y HA 0.284 4.836 4.550 0.003 0.000 0.344 473 Y C 0.078 176.195 175.900 0.361 0.000 1.012 473 Y CA -0.973 57.288 58.100 0.268 0.000 1.068 473 Y CB 2.088 40.710 38.460 0.270 0.000 1.249 473 Y HN 0.471 nan 8.280 nan 0.000 0.468 474 N N 1.677 120.660 118.700 0.471 0.000 2.524 474 N HA 0.206 4.948 4.740 0.004 0.000 0.261 474 N C -1.766 173.836 175.510 0.153 0.000 0.998 474 N CA -0.339 52.864 53.050 0.255 0.000 0.915 474 N CB 0.990 39.526 38.487 0.083 0.000 1.187 474 N HN 0.679 nan 8.380 nan 0.000 0.507 475 c N 4.000 122.565 118.600 -0.058 0.000 2.265 475 c HA 0.693 5.266 4.570 0.004 0.000 0.332 475 c C 0.449 174.512 174.090 -0.045 0.000 1.248 475 c CA -0.227 55.852 56.329 -0.416 0.000 1.727 475 c CB -1.407 40.606 42.510 -0.828 0.000 2.348 475 c HN 0.742 nan 8.230 nan 0.000 0.519 476 T N 3.521 118.110 114.554 0.060 0.000 2.855 476 T HA 0.808 5.160 4.350 0.004 0.000 0.281 476 T C -0.483 174.360 174.700 0.238 0.000 1.007 476 T CA -0.508 61.737 62.100 0.241 0.000 1.009 476 T CB 1.712 70.685 68.868 0.175 0.000 0.983 476 T HN 1.247 nan 8.240 nan 0.000 0.455 477 A N 2.093 125.073 122.820 0.266 0.000 2.422 477 A HA 0.855 5.177 4.320 0.004 0.000 0.302 477 A C -0.031 177.578 177.584 0.042 0.000 1.041 477 A CA -0.799 51.277 52.037 0.065 0.000 0.708 477 A CB 1.704 20.609 19.000 -0.157 0.000 1.257 477 A HN 1.401 nan 8.150 nan 0.000 0.414 478 T N 0.450 115.014 114.554 0.017 0.000 2.952 478 T HA 0.688 5.041 4.350 0.004 0.000 0.305 478 T C -0.781 173.903 174.700 -0.025 0.000 1.064 478 T CA -0.619 61.485 62.100 0.006 0.000 1.008 478 T CB 1.270 70.162 68.868 0.041 0.000 1.078 478 T HN 1.141 nan 8.240 nan 0.000 0.459 479 N N 0.861 119.527 118.700 -0.056 0.000 2.966 479 N HA 0.305 5.047 4.740 0.004 0.000 0.314 479 N C 0.943 176.428 175.510 -0.043 0.000 1.397 479 N CA -0.813 52.206 53.050 -0.051 0.000 0.776 479 N CB 0.163 38.586 38.487 -0.107 0.000 1.576 479 N HN 0.838 nan 8.380 nan 0.000 0.592 480 H N -0.636 118.400 119.070 -0.057 0.000 2.561 480 H HA 0.063 4.621 4.556 0.004 0.000 0.278 480 H C 0.451 175.744 175.328 -0.058 0.000 1.014 480 H CA 0.613 56.632 56.048 -0.049 0.000 1.211 480 H CB 0.139 29.874 29.762 -0.046 0.000 1.365 480 H HN 0.395 nan 8.280 nan 0.000 0.594 481 I N 0.737 120.984 120.570 -0.537 0.000 2.480 481 I HA 0.177 4.349 4.170 0.004 0.000 0.251 481 I C 1.458 177.452 176.117 -0.205 0.000 1.124 481 I CA 1.206 62.237 61.300 -0.447 0.000 1.444 481 I CB -0.443 37.333 38.000 -0.373 0.000 1.098 481 I HN 0.475 nan 8.210 nan 0.000 0.428 482 G N 0.292 109.013 108.800 -0.132 0.000 2.320 482 G HA2 0.287 4.249 3.960 0.004 0.000 0.297 482 G HA3 0.287 4.249 3.960 0.004 0.000 0.297 482 G C -0.882 174.006 174.900 -0.020 0.000 1.344 482 G CA -0.119 44.947 45.100 -0.057 0.000 0.851 482 G HN 0.083 nan 8.290 nan 0.000 0.567 483 T N -1.044 113.526 114.554 0.026 0.000 2.807 483 T HA 0.833 5.186 4.350 0.004 0.000 0.279 483 T C -0.379 174.399 174.700 0.130 0.000 0.993 483 T CA -0.808 61.337 62.100 0.074 0.000 0.970 483 T CB 1.980 70.903 68.868 0.092 0.000 0.950 483 T HN 0.622 nan 8.240 nan 0.000 0.441 484 R N 2.013 122.618 120.500 0.175 0.000 2.854 484 R HA 0.733 5.075 4.340 0.004 0.000 0.271 484 R C -1.015 175.581 176.300 0.493 0.000 0.994 484 R CA -0.886 55.364 56.100 0.251 0.000 0.945 484 R CB 1.814 32.229 30.300 0.192 0.000 1.194 484 R HN 0.870 nan 8.270 nan 0.000 0.476 485 F N -0.871 119.248 119.950 0.282 0.000 2.613 485 F HA 0.649 5.178 4.527 0.004 0.000 0.310 485 F C -0.861 174.644 175.800 -0.492 0.000 1.085 485 F CA -1.137 56.857 58.000 -0.011 0.000 0.945 485 F CB 1.935 40.922 39.000 -0.021 0.000 1.298 485 F HN 0.244 nan 8.300 nan 0.000 0.455 486 Q N 1.757 121.084 119.800 -0.789 0.000 2.285 486 Q HA 0.363 4.705 4.340 0.004 0.000 0.269 486 Q C -1.605 174.257 176.000 -0.230 0.000 1.030 486 Q CA -0.346 55.002 55.803 -0.759 0.000 0.788 486 Q CB 2.102 30.023 28.738 -1.362 0.000 1.266 486 Q HN 0.791 nan 8.270 nan 0.000 0.438 487 E N 2.591 122.739 120.200 -0.087 0.000 2.301 487 E HA 0.291 4.643 4.350 0.004 0.000 0.275 487 E C -0.978 175.601 176.600 -0.035 0.000 1.030 487 E CA -0.330 56.122 56.400 0.087 0.000 0.852 487 E CB 0.881 30.652 29.700 0.119 0.000 1.060 487 E HN 0.518 nan 8.360 nan 0.000 0.401 488 Y N 1.329 121.769 120.300 0.235 0.000 2.485 488 Y HA 0.365 4.917 4.550 0.004 0.000 0.345 488 Y C -0.031 176.024 175.900 0.258 0.000 0.998 488 Y CA -0.998 57.263 58.100 0.269 0.000 1.059 488 Y CB 1.215 39.902 38.460 0.378 0.000 1.234 488 Y HN 0.282 nan 8.280 nan 0.000 0.461 489 I N 4.036 124.809 120.570 0.339 0.000 2.404 489 I HA 0.273 4.446 4.170 0.004 0.000 0.293 489 I C -1.044 175.209 176.117 0.225 0.000 0.992 489 I CA -0.893 60.550 61.300 0.238 0.000 1.149 489 I CB 1.502 39.572 38.000 0.115 0.000 1.315 489 I HN 0.383 nan 8.210 nan 0.000 0.446 490 L N 6.500 127.874 121.223 0.251 0.000 2.295 490 L HA 0.739 5.081 4.340 0.004 0.000 0.281 490 L C -0.096 177.011 176.870 0.396 0.000 1.018 490 L CA -0.237 54.749 54.840 0.243 0.000 0.841 490 L CB 1.010 43.160 42.059 0.151 0.000 1.218 490 L HN 0.705 nan 8.230 nan 0.000 0.424 491 A N 5.205 128.178 122.820 0.254 0.000 2.312 491 A HA 0.532 4.854 4.320 0.004 0.000 0.326 491 A C -0.649 177.035 177.584 0.167 0.000 1.172 491 A CA -0.676 51.481 52.037 0.200 0.000 0.821 491 A CB 0.805 19.829 19.000 0.041 0.000 1.166 491 A HN 0.757 nan 8.150 nan 0.000 0.493 492 L N 2.163 123.161 121.223 -0.374 0.000 2.418 492 L HA 0.444 4.786 4.340 0.004 0.000 0.274 492 L C 0.473 177.278 176.870 -0.109 0.000 1.135 492 L CA -0.072 54.344 54.840 -0.706 0.000 0.870 492 L CB 0.676 42.198 42.059 -0.896 0.000 1.154 492 L HN 0.865 nan 8.230 nan 0.000 0.462 493 A N 4.405 127.279 122.820 0.089 0.000 2.346 493 A HA 0.584 4.906 4.320 0.004 0.000 0.313 493 A C -0.342 177.340 177.584 0.163 0.000 1.140 493 A CA -0.522 51.641 52.037 0.210 0.000 0.826 493 A CB 1.271 20.494 19.000 0.372 0.000 1.332 493 A HN 0.816 nan 8.150 nan 0.000 0.457 494 D N -0.607 119.897 120.400 0.173 0.000 3.028 494 D HA 0.178 4.821 4.640 0.004 0.000 0.205 494 D C 0.761 177.289 176.300 0.379 0.000 1.489 494 D CA 0.899 55.015 54.000 0.194 0.000 1.452 494 D CB -1.027 39.773 40.800 -0.001 0.000 1.052 494 D HN 0.685 nan 8.370 nan 0.000 0.221 495 V N 0.502 120.504 119.914 0.146 0.000 3.051 495 V HA 0.381 4.503 4.120 0.004 0.000 0.306 495 V C -2.536 173.569 176.094 0.019 0.000 1.083 495 V CA -1.267 61.077 62.300 0.073 0.000 1.104 495 V CB 0.114 31.926 31.823 -0.019 0.000 1.027 495 V HN 0.041 nan 8.190 nan 0.000 0.483 496 P HA 0.305 nan 4.420 nan 0.000 0.272 496 P C -0.159 177.089 177.300 -0.085 0.000 1.240 496 P CA -0.124 62.932 63.100 -0.073 0.000 0.791 496 P CB 0.431 32.065 31.700 -0.110 0.000 0.978 497 S N -0.548 115.108 115.700 -0.073 0.000 2.640 497 S HA 0.241 4.713 4.470 0.004 0.000 0.262 497 S C 0.001 174.587 174.600 -0.023 0.000 1.232 497 S CA -0.539 57.617 58.200 -0.074 0.000 0.988 497 S CB -0.095 63.068 63.200 -0.061 0.000 1.034 497 S HN 0.393 nan 8.310 nan 0.000 0.569 498 S N 3.002 118.702 115.700 -0.001 0.000 2.531 498 S HA 0.291 4.763 4.470 0.004 0.000 0.279 498 S C -2.351 172.321 174.600 0.120 0.000 1.305 498 S CA -0.927 57.292 58.200 0.032 0.000 1.058 498 S CB -0.053 63.169 63.200 0.037 0.000 0.899 498 S HN 0.382 nan 8.310 nan 0.000 0.493 499 P HA 0.304 nan 4.420 nan 0.000 0.271 499 P C -0.791 176.591 177.300 0.136 0.000 1.233 499 P CA -0.238 62.903 63.100 0.069 0.000 0.789 499 P CB 0.217 31.834 31.700 -0.139 0.000 0.951 500 Y N -3.458 116.863 120.300 0.036 0.000 2.728 500 Y HA 0.637 5.189 4.550 0.003 0.000 0.330 500 Y C 0.783 176.719 175.900 0.060 0.000 1.234 500 Y CA -1.121 57.000 58.100 0.034 0.000 1.070 500 Y CB 0.105 38.580 38.460 0.025 0.000 1.300 500 Y HN 0.624 nan 8.280 nan 0.000 0.467 501 G N 0.397 109.342 108.800 0.241 0.000 2.323 501 G HA2 -0.171 3.792 3.960 0.004 0.000 0.292 501 G HA3 -0.171 3.792 3.960 0.004 0.000 0.292 501 G C -0.236 174.698 174.900 0.057 0.000 1.040 501 G CA 0.204 45.383 45.100 0.132 0.000 0.942 501 G HN 1.545 nan 8.290 nan 0.000 0.506 502 V N -1.234 118.729 119.914 0.083 0.000 2.508 502 V HA 0.745 4.868 4.120 0.004 0.000 0.281 502 V C 0.297 176.429 176.094 0.063 0.000 1.041 502 V CA -0.107 62.250 62.300 0.094 0.000 1.016 502 V CB 0.845 32.716 31.823 0.080 0.000 0.984 502 V HN 0.409 nan 8.190 nan 0.000 0.478 503 K N 6.270 126.690 120.400 0.034 0.000 2.480 503 K HA 0.627 4.949 4.320 0.004 0.000 0.258 503 K C -1.436 175.134 176.600 -0.050 0.000 0.990 503 K CA -1.040 55.249 56.287 0.002 0.000 0.857 503 K CB 2.230 34.727 32.500 -0.005 0.000 1.384 503 K HN 0.493 nan 8.250 nan 0.000 0.446 504 I N 3.747 124.269 120.570 -0.080 0.000 2.304 504 I HA 0.164 4.337 4.170 0.004 0.000 0.291 504 I C 1.129 177.185 176.117 -0.101 0.000 1.018 504 I CA -0.037 61.167 61.300 -0.159 0.000 1.260 504 I CB 0.635 38.485 38.000 -0.250 0.000 1.390 504 I HN 0.704 nan 8.210 nan 0.000 0.475 505 I N 1.863 122.371 120.570 -0.104 0.000 4.035 505 I HA 0.381 4.553 4.170 0.004 0.000 0.321 505 I C 0.164 176.240 176.117 -0.068 0.000 1.289 505 I CA 0.178 61.433 61.300 -0.075 0.000 1.236 505 I CB 0.469 38.422 38.000 -0.078 0.000 1.076 505 I HN 0.428 nan 8.210 nan 0.000 0.418 506 E N 1.903 122.053 120.200 -0.084 0.000 2.292 506 E HA 0.638 4.990 4.350 0.004 0.000 0.272 506 E C -1.831 174.727 176.600 -0.070 0.000 0.881 506 E CA -0.712 55.650 56.400 -0.064 0.000 0.754 506 E CB 3.232 32.896 29.700 -0.059 0.000 1.201 506 E HN 0.059 nan 8.360 nan 0.000 0.425 507 L N 2.378 123.581 121.223 -0.034 0.000 2.528 507 L HA 0.428 4.770 4.340 0.004 0.000 0.267 507 L C -0.772 176.111 176.870 0.022 0.000 0.961 507 L CA -0.133 54.702 54.840 -0.008 0.000 0.866 507 L CB 1.549 43.617 42.059 0.014 0.000 1.248 507 L HN 0.697 nan 8.230 nan 0.000 0.404 508 S N 3.100 118.820 115.700 0.034 0.000 2.993 508 S HA 0.520 4.993 4.470 0.004 0.000 0.281 508 S C 0.340 174.981 174.600 0.069 0.000 1.033 508 S CA -0.097 58.128 58.200 0.041 0.000 0.950 508 S CB 0.881 64.097 63.200 0.026 0.000 1.349 508 S HN 0.623 nan 8.310 nan 0.000 0.652 509 Q N 0.298 120.134 119.800 0.060 0.000 2.384 509 Q HA 0.122 4.464 4.340 0.004 0.000 0.207 509 Q C 1.207 177.257 176.000 0.083 0.000 0.904 509 Q CA 1.247 57.094 55.803 0.074 0.000 0.933 509 Q CB -0.157 28.614 28.738 0.054 0.000 1.077 509 Q HN 0.894 nan 8.270 nan 0.000 0.522 510 T N -2.536 112.057 114.554 0.065 0.000 3.087 510 T HA 0.165 4.517 4.350 0.004 0.000 0.283 510 T C 0.551 175.273 174.700 0.036 0.000 0.956 510 T CA 0.487 62.621 62.100 0.057 0.000 0.894 510 T CB 0.533 69.425 68.868 0.041 0.000 1.160 510 T HN 0.297 nan 8.240 nan 0.000 0.532 511 T N -0.567 114.007 114.554 0.033 0.000 2.883 511 T HA 0.868 5.220 4.350 0.004 0.000 0.296 511 T C -1.114 173.583 174.700 -0.005 0.000 1.117 511 T CA -0.453 61.650 62.100 0.006 0.000 1.006 511 T CB 1.885 70.751 68.868 -0.004 0.000 1.191 511 T HN 0.820 nan 8.240 nan 0.000 0.508 512 A N 0.965 123.750 122.820 -0.058 0.000 2.604 512 A HA 0.792 5.114 4.320 0.004 0.000 0.295 512 A C -1.304 176.189 177.584 -0.151 0.000 1.067 512 A CA -0.997 50.955 52.037 -0.142 0.000 0.683 512 A CB 1.732 20.542 19.000 -0.316 0.000 1.281 512 A HN 0.945 nan 8.150 nan 0.000 0.407 513 K N 1.328 121.629 120.400 -0.164 0.000 2.425 513 K HA 0.552 4.874 4.320 0.004 0.000 0.259 513 K C -1.424 175.084 176.600 -0.152 0.000 0.978 513 K CA -0.397 55.813 56.287 -0.128 0.000 0.883 513 K CB 1.670 34.112 32.500 -0.097 0.000 1.110 513 K HN 0.647 nan 8.250 nan 0.000 0.436 514 V N 3.105 122.950 119.914 -0.116 0.000 2.481 514 V HA 0.443 4.565 4.120 0.004 0.000 0.286 514 V C -0.849 175.224 176.094 -0.035 0.000 1.042 514 V CA -0.011 62.248 62.300 -0.069 0.000 0.928 514 V CB 1.610 33.433 31.823 0.000 0.000 0.986 514 V HN 0.802 nan 8.190 nan 0.000 0.462 515 S N 6.265 121.936 115.700 -0.049 0.000 2.521 515 S HA 0.894 5.366 4.470 0.004 0.000 0.295 515 S C -0.998 173.552 174.600 -0.083 0.000 1.098 515 S CA -0.561 57.529 58.200 -0.182 0.000 0.999 515 S CB 1.153 64.244 63.200 -0.183 0.000 1.034 515 S HN 0.863 nan 8.310 nan 0.000 0.483 516 F N 1.342 121.162 119.950 -0.218 0.000 2.685 516 F HA 0.655 5.185 4.527 0.006 0.000 0.315 516 F C -0.634 174.956 175.800 -0.349 0.000 1.126 516 F CA -1.302 56.537 58.000 -0.267 0.000 0.950 516 F CB 0.691 39.524 39.000 -0.279 0.000 1.360 516 F HN 0.301 nan 8.300 nan 0.000 0.469 517 N N 1.422 119.975 118.700 -0.245 0.000 2.456 517 N HA 0.238 4.981 4.740 0.004 0.000 0.288 517 N C -1.001 174.306 175.510 -0.337 0.000 1.059 517 N CA -0.811 51.964 53.050 -0.458 0.000 0.946 517 N CB 1.880 39.831 38.487 -0.892 0.000 1.150 517 N HN 0.757 nan 8.380 nan 0.000 0.479 518 K N 0.731 121.026 120.400 -0.175 0.000 2.355 518 K HA 0.332 4.654 4.320 0.004 0.000 0.270 518 K C -2.506 174.128 176.600 0.057 0.000 1.003 518 K CA -1.250 55.068 56.287 0.052 0.000 0.957 518 K CB -0.168 32.402 32.500 0.116 0.000 0.939 518 K HN 0.189 nan 8.250 nan 0.000 0.482 519 P HA -0.014 nan 4.420 nan 0.000 0.267 519 P C -1.085 176.275 177.300 0.101 0.000 1.209 519 P CA 0.041 63.247 63.100 0.176 0.000 0.763 519 P CB 0.440 32.211 31.700 0.118 0.000 0.816 520 D N 2.167 122.620 120.400 0.088 0.000 2.468 520 D HA 0.060 4.703 4.640 0.004 0.000 0.218 520 D C 0.721 176.954 176.300 -0.112 0.000 1.155 520 D CA 0.022 53.979 54.000 -0.072 0.000 0.924 520 D CB 0.046 40.745 40.800 -0.170 0.000 1.029 520 D HN 0.158 nan 8.370 nan 0.000 0.515 521 S N 2.369 118.058 115.700 -0.018 0.000 2.631 521 S HA -0.042 4.431 4.470 0.004 0.000 0.217 521 S C 0.681 175.402 174.600 0.201 0.000 0.958 521 S CA -0.228 58.034 58.200 0.104 0.000 0.920 521 S CB -0.361 62.895 63.200 0.094 0.000 0.776 521 S HN 0.615 nan 8.310 nan 0.000 0.517 522 H N 0.593 119.730 119.070 0.112 0.000 2.861 522 H HA -0.187 4.371 4.556 0.004 0.000 0.289 522 H C 1.351 176.726 175.328 0.078 0.000 1.176 522 H CA 0.868 56.987 56.048 0.117 0.000 1.146 522 H CB -1.815 28.072 29.762 0.210 0.000 1.330 522 H HN 0.970 nan 8.280 nan 0.000 0.379 523 G N -1.756 107.110 108.800 0.109 0.000 2.157 523 G HA2 -0.279 3.683 3.960 0.004 0.000 0.248 523 G HA3 -0.279 3.683 3.960 0.004 0.000 0.248 523 G C 1.220 176.151 174.900 0.053 0.000 0.979 523 G CA 0.824 45.956 45.100 0.054 0.000 0.650 523 G HN 0.870 nan 8.290 nan 0.000 0.529 524 G N -1.056 107.807 108.800 0.106 0.000 2.492 524 G HA2 0.392 4.355 3.960 0.004 0.000 0.214 524 G HA3 0.392 4.355 3.960 0.004 0.000 0.214 524 G C 0.510 175.444 174.900 0.056 0.000 1.147 524 G CA 1.069 46.251 45.100 0.136 0.000 0.809 524 G HN 1.063 nan 8.290 nan 0.000 0.533 525 V N 2.111 122.002 119.914 -0.038 0.000 2.409 525 V HA 0.362 4.484 4.120 0.004 0.000 0.291 525 V C -2.347 173.521 176.094 -0.376 0.000 1.020 525 V CA -1.824 60.318 62.300 -0.264 0.000 0.848 525 V CB 2.069 33.851 31.823 -0.069 0.000 0.990 525 V HN 0.004 nan 8.190 nan 0.000 0.430 526 P HA 0.360 nan 4.420 nan 0.000 0.275 526 P C -0.902 176.183 177.300 -0.359 0.000 1.228 526 P CA -0.202 62.591 63.100 -0.511 0.000 0.786 526 P CB 0.607 31.866 31.700 -0.736 0.000 0.927 527 I N 2.885 123.307 120.570 -0.247 0.000 2.406 527 I HA 0.170 4.342 4.170 0.004 0.000 0.290 527 I C 1.375 177.376 176.117 -0.192 0.000 0.999 527 I CA -0.310 60.835 61.300 -0.259 0.000 1.124 527 I CB 1.172 38.999 38.000 -0.288 0.000 1.289 527 I HN 0.612 nan 8.210 nan 0.000 0.441 528 H N 6.983 125.898 119.070 -0.258 0.000 2.361 528 H HA 0.129 4.689 4.556 0.007 0.000 0.308 528 H C -0.213 175.080 175.328 -0.058 0.000 1.053 528 H CA 1.123 57.103 56.048 -0.114 0.000 1.377 528 H CB 0.825 30.579 29.762 -0.014 0.000 1.434 528 H HN 0.731 nan 8.280 nan 0.000 0.548 529 H N -2.875 116.090 119.070 -0.174 0.000 2.948 529 H HA 0.195 4.752 4.556 0.001 0.000 0.315 529 H C -1.802 173.340 175.328 -0.309 0.000 1.360 529 H CA -0.880 55.052 56.048 -0.193 0.000 1.125 529 H CB 0.564 30.324 29.762 -0.003 0.000 1.844 529 H HN 0.014 nan 8.280 nan 0.000 0.529 530 Y N 0.011 120.408 120.300 0.163 0.000 2.446 530 Y HA 0.327 4.880 4.550 0.005 0.000 0.338 530 Y C 0.187 176.175 175.900 0.148 0.000 1.055 530 Y CA -0.754 57.385 58.100 0.065 0.000 1.101 530 Y CB 2.143 40.685 38.460 0.138 0.000 1.221 530 Y HN 0.536 nan 8.280 nan 0.000 0.460 531 Q N 1.673 121.583 119.800 0.184 0.000 2.368 531 Q HA 0.560 4.902 4.340 0.004 0.000 0.263 531 Q C -1.760 174.319 176.000 0.133 0.000 1.009 531 Q CA -0.485 55.421 55.803 0.172 0.000 0.818 531 Q CB 1.151 29.954 28.738 0.108 0.000 1.239 531 Q HN 0.557 nan 8.270 nan 0.000 0.464 532 V N 4.231 124.228 119.914 0.137 0.000 2.350 532 V HA 0.350 4.473 4.120 0.004 0.000 0.276 532 V C -0.678 175.492 176.094 0.127 0.000 1.028 532 V CA -0.731 61.629 62.300 0.099 0.000 0.860 532 V CB 1.405 33.293 31.823 0.108 0.000 0.990 532 V HN 0.726 nan 8.190 nan 0.000 0.453 533 D N 3.343 123.806 120.400 0.106 0.000 2.193 533 D HA 0.582 5.224 4.640 0.004 0.000 0.244 533 D C -0.606 175.927 176.300 0.389 0.000 1.064 533 D CA -0.008 54.097 54.000 0.174 0.000 0.845 533 D CB 2.229 42.918 40.800 -0.184 0.000 1.148 533 D HN 0.363 nan 8.370 nan 0.000 0.464 534 V N 2.300 122.493 119.914 0.465 0.000 2.709 534 V HA 0.560 4.682 4.120 0.004 0.000 0.308 534 V C -1.338 174.892 176.094 0.226 0.000 1.062 534 V CA -0.497 62.033 62.300 0.384 0.000 0.901 534 V CB 1.848 33.800 31.823 0.214 0.000 1.003 534 V HN 0.367 nan 8.190 nan 0.000 0.425 535 K N 3.755 124.153 120.400 -0.004 0.000 2.501 535 K HA 0.380 4.702 4.320 0.004 0.000 0.252 535 K C -1.085 175.418 176.600 -0.161 0.000 0.934 535 K CA -0.711 55.376 56.287 -0.333 0.000 0.797 535 K CB 2.206 33.966 32.500 -1.233 0.000 1.270 535 K HN 0.804 nan 8.250 nan 0.000 0.431 536 E N 2.481 122.569 120.200 -0.187 0.000 2.360 536 E HA -0.012 4.340 4.350 0.004 0.000 0.269 536 E C 0.669 177.054 176.600 -0.359 0.000 1.022 536 E CA 0.215 56.370 56.400 -0.407 0.000 0.887 536 E CB 1.608 31.081 29.700 -0.378 0.000 0.990 536 E HN 0.419 nan 8.360 nan 0.000 0.426 537 V N 4.330 124.031 119.914 -0.356 0.000 2.688 537 V HA -0.234 3.888 4.120 0.004 0.000 0.256 537 V C 1.417 177.382 176.094 -0.214 0.000 1.084 537 V CA 2.589 64.734 62.300 -0.259 0.000 1.103 537 V CB -0.321 31.372 31.823 -0.216 0.000 0.688 537 V HN 0.675 nan 8.190 nan 0.000 0.480 538 A N -1.654 121.039 122.820 -0.212 0.000 2.503 538 A HA 0.501 4.823 4.320 0.004 0.000 0.263 538 A C 0.909 178.398 177.584 -0.158 0.000 1.258 538 A CA 0.124 52.064 52.037 -0.161 0.000 0.936 538 A CB 0.231 19.150 19.000 -0.135 0.000 1.070 538 A HN 0.464 nan 8.150 nan 0.000 0.522 539 S N -0.674 114.905 115.700 -0.201 0.000 2.681 539 S HA 0.378 4.850 4.470 0.004 0.000 0.299 539 S C 0.464 174.933 174.600 -0.218 0.000 1.113 539 S CA -0.512 57.578 58.200 -0.184 0.000 1.013 539 S CB 1.605 64.697 63.200 -0.181 0.000 1.076 539 S HN 0.441 nan 8.310 nan 0.000 0.534 540 E N 0.084 120.186 120.200 -0.163 0.000 2.364 540 E HA 0.192 4.545 4.350 0.004 0.000 0.196 540 E C -0.393 176.112 176.600 -0.159 0.000 0.990 540 E CA 0.334 56.649 56.400 -0.143 0.000 0.886 540 E CB 0.205 29.867 29.700 -0.062 0.000 0.866 540 E HN 0.511 nan 8.360 nan 0.000 0.493 541 I N 1.365 121.847 120.570 -0.147 0.000 2.325 541 I HA 0.148 4.321 4.170 0.004 0.000 0.291 541 I C -0.573 175.479 176.117 -0.108 0.000 1.019 541 I CA -0.591 60.672 61.300 -0.062 0.000 1.302 541 I CB 0.456 38.452 38.000 -0.007 0.000 1.401 541 I HN -0.060 nan 8.210 nan 0.000 0.485 542 W N 6.744 128.050 121.300 0.010 0.000 2.311 542 W HA 0.313 4.975 4.660 0.003 0.000 0.310 542 W C 0.128 176.665 176.519 0.029 0.000 1.274 542 W CA -0.514 56.838 57.345 0.012 0.000 1.215 542 W CB 0.553 30.004 29.460 -0.015 0.000 1.227 542 W HN 0.263 nan 8.180 nan 0.000 0.523 543 K N 4.649 125.205 120.400 0.260 0.000 2.183 543 K HA 0.388 4.710 4.320 0.004 0.000 0.274 543 K C -0.449 176.265 176.600 0.191 0.000 1.009 543 K CA -0.919 55.476 56.287 0.180 0.000 0.888 543 K CB 1.378 33.951 32.500 0.121 0.000 1.078 543 K HN 0.160 nan 8.250 nan 0.000 0.459 544 I N 3.219 123.880 120.570 0.152 0.000 2.353 544 I HA 0.213 4.385 4.170 0.004 0.000 0.293 544 I C -0.024 176.162 176.117 0.115 0.000 0.992 544 I CA -0.877 60.507 61.300 0.139 0.000 1.268 544 I CB 1.171 39.246 38.000 0.125 0.000 1.387 544 I HN 0.267 nan 8.210 nan 0.000 0.478 545 V N 7.161 127.148 119.914 0.121 0.000 2.443 545 V HA 0.418 4.541 4.120 0.004 0.000 0.293 545 V C 0.345 176.518 176.094 0.132 0.000 1.021 545 V CA -0.882 61.483 62.300 0.108 0.000 0.848 545 V CB 1.732 33.614 31.823 0.100 0.000 0.998 545 V HN 0.645 nan 8.190 nan 0.000 0.424 546 R N 2.333 122.901 120.500 0.113 0.000 2.441 546 R HA 0.490 4.832 4.340 0.004 0.000 0.284 546 R C 0.645 177.037 176.300 0.153 0.000 1.070 546 R CA -0.058 56.124 56.100 0.138 0.000 1.047 546 R CB 1.199 31.512 30.300 0.020 0.000 1.016 546 R HN 0.905 nan 8.270 nan 0.000 0.477 547 S N 1.358 117.202 115.700 0.240 0.000 2.617 547 S HA 0.033 4.506 4.470 0.004 0.000 0.269 547 S C 0.030 174.743 174.600 0.190 0.000 1.292 547 S CA -0.761 57.590 58.200 0.252 0.000 1.010 547 S CB 1.144 64.584 63.200 0.399 0.000 0.944 547 S HN 0.671 nan 8.310 nan 0.000 0.536 548 H N 1.782 120.897 119.070 0.075 0.000 3.232 548 H HA 0.322 4.881 4.556 0.005 0.000 0.254 548 H C 1.446 176.786 175.328 0.019 0.000 1.213 548 H CA 1.144 57.207 56.048 0.025 0.000 1.503 548 H CB -0.792 28.975 29.762 0.008 0.000 1.563 548 H HN 1.106 nan 8.280 nan 0.000 0.490 549 G N 3.484 112.315 108.800 0.052 0.000 2.611 549 G HA2 -0.356 3.606 3.960 0.004 0.000 0.301 549 G HA3 -0.356 3.606 3.960 0.004 0.000 0.301 549 G C 1.009 175.958 174.900 0.081 0.000 1.233 549 G CA 1.266 46.359 45.100 -0.012 0.000 0.993 549 G HN 0.986 nan 8.290 nan 0.000 0.553 550 V N -1.090 118.868 119.914 0.073 0.000 3.415 550 V HA 0.423 4.545 4.120 0.004 0.000 0.325 550 V C 0.856 177.080 176.094 0.217 0.000 1.313 550 V CA 1.090 63.475 62.300 0.143 0.000 1.228 550 V CB -0.408 31.443 31.823 0.048 0.000 1.131 550 V HN 0.570 nan 8.190 nan 0.000 0.433 551 Q N 1.707 121.609 119.800 0.171 0.000 2.311 551 Q HA 0.215 4.557 4.340 0.004 0.000 0.272 551 Q C 1.010 176.967 176.000 -0.071 0.000 1.012 551 Q CA 0.779 56.601 55.803 0.031 0.000 0.891 551 Q CB 1.035 29.777 28.738 0.007 0.000 1.201 551 Q HN 0.716 nan 8.270 nan 0.000 0.391 552 T N -0.443 113.882 114.554 -0.382 0.000 3.251 552 T HA 0.418 4.770 4.350 0.004 0.000 0.259 552 T C 0.243 174.237 174.700 -1.177 0.000 0.998 552 T CA -0.148 61.283 62.100 -1.115 0.000 0.905 552 T CB 0.024 68.302 68.868 -0.982 0.000 1.067 552 T HN 0.385 nan 8.240 nan 0.000 0.569 553 M N 1.362 120.627 119.600 -0.559 0.000 2.393 553 M HA 0.603 5.085 4.480 0.004 0.000 0.299 553 M C -1.645 174.583 176.300 -0.119 0.000 1.103 553 M CA -0.881 54.218 55.300 -0.335 0.000 0.910 553 M CB 3.125 35.584 32.600 -0.235 0.000 1.659 553 M HN -0.099 nan 8.290 nan 0.000 0.445 554 V N 3.158 123.057 119.914 -0.024 0.000 2.686 554 V HA 0.455 4.578 4.120 0.004 0.000 0.306 554 V C -0.620 175.478 176.094 0.007 0.000 1.065 554 V CA -0.873 61.454 62.300 0.045 0.000 0.894 554 V CB 2.381 34.290 31.823 0.143 0.000 1.004 554 V HN 0.618 nan 8.190 nan 0.000 0.424 555 V N 5.986 125.901 119.914 0.002 0.000 2.432 555 V HA 0.404 4.527 4.120 0.004 0.000 0.275 555 V C -0.028 176.063 176.094 -0.005 0.000 1.043 555 V CA -0.328 61.962 62.300 -0.016 0.000 0.925 555 V CB 1.283 33.096 31.823 -0.016 0.000 0.985 555 V HN 0.600 nan 8.190 nan 0.000 0.466 556 L N 5.861 127.069 121.223 -0.026 0.000 2.275 556 L HA 0.561 4.903 4.340 0.004 0.000 0.288 556 L C 0.114 176.971 176.870 -0.021 0.000 1.046 556 L CA -0.299 54.530 54.840 -0.019 0.000 0.805 556 L CB 0.967 43.005 42.059 -0.035 0.000 1.193 556 L HN 0.614 nan 8.230 nan 0.000 0.426 557 N N 1.810 120.504 118.700 -0.009 0.000 2.531 557 N HA 0.327 5.069 4.740 0.004 0.000 0.290 557 N C -0.484 175.024 175.510 -0.003 0.000 1.257 557 N CA -0.811 52.237 53.050 -0.003 0.000 0.863 557 N CB 1.385 39.876 38.487 0.006 0.000 1.320 557 N HN 0.561 nan 8.380 nan 0.000 0.538 558 N N -0.338 118.368 118.700 0.009 0.000 2.727 558 N HA -0.180 4.563 4.740 0.004 0.000 0.251 558 N C -1.179 174.346 175.510 0.025 0.000 1.040 558 N CA 0.114 53.176 53.050 0.020 0.000 0.712 558 N CB -1.238 37.262 38.487 0.023 0.000 0.912 558 N HN 0.337 nan 8.380 nan 0.000 0.545 559 L N 0.072 121.312 121.223 0.028 0.000 2.334 559 L HA 0.433 4.775 4.340 0.004 0.000 0.272 559 L C 0.740 177.695 176.870 0.142 0.000 1.020 559 L CA -0.965 53.916 54.840 0.067 0.000 0.812 559 L CB 1.015 43.060 42.059 -0.023 0.000 1.264 559 L HN 0.071 nan 8.230 nan 0.000 0.439 560 E N 1.920 122.261 120.200 0.235 0.000 2.313 560 E HA 0.278 4.631 4.350 0.004 0.000 0.276 560 E C -2.345 174.338 176.600 0.138 0.000 1.031 560 E CA -1.869 54.616 56.400 0.142 0.000 0.857 560 E CB 0.779 30.532 29.700 0.089 0.000 1.040 560 E HN 0.223 nan 8.360 nan 0.000 0.408 561 P HA -0.016 nan 4.420 nan 0.000 0.269 561 P C 0.112 177.438 177.300 0.044 0.000 1.215 561 P CA 0.014 63.155 63.100 0.069 0.000 0.780 561 P CB 0.301 32.028 31.700 0.044 0.000 0.898 562 N N -0.564 118.162 118.700 0.043 0.000 2.714 562 N HA -0.165 4.577 4.740 0.004 0.000 0.252 562 N C -1.190 174.299 175.510 -0.035 0.000 1.014 562 N CA 1.072 54.128 53.050 0.010 0.000 0.735 562 N CB -1.352 37.134 38.487 -0.002 0.000 0.924 562 N HN 0.319 nan 8.380 nan 0.000 0.540 563 T N 0.358 114.887 114.554 -0.042 0.000 2.863 563 T HA 0.444 4.796 4.350 0.004 0.000 0.285 563 T C -0.168 174.324 174.700 -0.346 0.000 1.009 563 T CA -0.479 61.491 62.100 -0.216 0.000 0.989 563 T CB 1.559 70.259 68.868 -0.280 0.000 1.004 563 T HN 0.071 nan 8.240 nan 0.000 0.455 564 T N 3.351 117.631 114.554 -0.457 0.000 2.767 564 T HA 0.509 4.862 4.350 0.004 0.000 0.288 564 T C -1.046 173.251 174.700 -0.673 0.000 0.963 564 T CA -0.237 61.604 62.100 -0.431 0.000 1.019 564 T CB 0.075 68.786 68.868 -0.262 0.000 0.923 564 T HN 0.392 nan 8.240 nan 0.000 0.468 565 Y N 1.202 121.158 120.300 -0.573 0.000 2.446 565 Y HA 0.392 4.944 4.550 0.003 0.000 0.345 565 Y C 0.627 176.300 175.900 -0.380 0.000 0.984 565 Y CA -1.230 56.527 58.100 -0.572 0.000 1.058 565 Y CB 1.536 39.464 38.460 -0.887 0.000 1.220 565 Y HN 0.586 nan 8.280 nan 0.000 0.455 566 E N 3.431 123.614 120.200 -0.028 0.000 2.266 566 E HA 0.549 4.902 4.350 0.004 0.000 0.277 566 E C -1.176 175.614 176.600 0.316 0.000 1.018 566 E CA -0.668 55.802 56.400 0.117 0.000 0.840 566 E CB 2.348 32.097 29.700 0.083 0.000 1.082 566 E HN 0.488 nan 8.360 nan 0.000 0.395 567 I N 2.114 122.906 120.570 0.371 0.000 2.582 567 I HA 0.444 4.616 4.170 0.004 0.000 0.292 567 I C -1.301 174.948 176.117 0.219 0.000 1.066 567 I CA -0.739 60.782 61.300 0.369 0.000 1.053 567 I CB 1.156 39.392 38.000 0.394 0.000 1.241 567 I HN 0.638 nan 8.210 nan 0.000 0.421 568 R N 5.995 126.558 120.500 0.105 0.000 2.707 568 R HA 0.820 5.162 4.340 0.004 0.000 0.272 568 R C -2.332 173.952 176.300 -0.028 0.000 1.011 568 R CA -0.816 55.263 56.100 -0.035 0.000 0.893 568 R CB 2.035 32.173 30.300 -0.269 0.000 1.233 568 R HN 0.329 nan 8.270 nan 0.000 0.464 569 V N 0.613 120.512 119.914 -0.025 0.000 2.789 569 V HA 0.874 4.996 4.120 0.004 0.000 0.311 569 V C -0.610 175.466 176.094 -0.030 0.000 1.073 569 V CA -0.667 61.554 62.300 -0.132 0.000 0.921 569 V CB 1.692 33.144 31.823 -0.618 0.000 1.009 569 V HN 1.039 nan 8.190 nan 0.000 0.426 570 A N 2.582 125.373 122.820 -0.048 0.000 2.475 570 A HA 0.985 5.307 4.320 0.004 0.000 0.301 570 A C -0.306 177.236 177.584 -0.070 0.000 1.059 570 A CA -0.285 51.653 52.037 -0.165 0.000 0.710 570 A CB 1.786 20.459 19.000 -0.546 0.000 1.288 570 A HN 1.487 nan 8.150 nan 0.000 0.408 571 A N 0.677 123.445 122.820 -0.087 0.000 2.304 571 A HA 0.718 5.041 4.320 0.004 0.000 0.301 571 A C -0.506 176.887 177.584 -0.317 0.000 1.132 571 A CA -0.380 51.524 52.037 -0.221 0.000 0.819 571 A CB 0.652 19.551 19.000 -0.168 0.000 1.094 571 A HN 1.372 nan 8.150 nan 0.000 0.492 572 V N 2.762 122.395 119.914 -0.467 0.000 2.709 572 V HA 0.525 4.648 4.120 0.004 0.000 0.308 572 V C -0.551 175.353 176.094 -0.316 0.000 1.062 572 V CA -0.655 61.392 62.300 -0.421 0.000 0.901 572 V CB 1.735 33.154 31.823 -0.673 0.000 1.003 572 V HN 1.190 nan 8.190 nan 0.000 0.425 573 N N 2.371 120.980 118.700 -0.152 0.000 3.278 573 N HA 0.457 5.199 4.740 0.004 0.000 0.307 573 N C 1.083 176.622 175.510 0.049 0.000 1.551 573 N CA -0.059 52.960 53.050 -0.051 0.000 0.794 573 N CB 0.785 39.216 38.487 -0.092 0.000 1.770 573 N HN 0.507 nan 8.380 nan 0.000 0.612 574 G N -0.505 108.396 108.800 0.169 0.000 2.485 574 G HA2 -0.243 3.720 3.960 0.004 0.000 0.221 574 G HA3 -0.243 3.720 3.960 0.004 0.000 0.221 574 G C 0.765 175.758 174.900 0.155 0.000 1.115 574 G CA 0.732 45.951 45.100 0.198 0.000 0.751 574 G HN 0.563 nan 8.290 nan 0.000 0.567 575 K N 0.180 120.716 120.400 0.227 0.000 2.367 575 K HA 0.345 4.668 4.320 0.004 0.000 0.194 575 K C 1.085 177.708 176.600 0.038 0.000 1.027 575 K CA 0.535 56.875 56.287 0.088 0.000 1.075 575 K CB 0.869 33.411 32.500 0.070 0.000 0.845 575 K HN 0.413 nan 8.250 nan 0.000 0.529 576 G N 1.310 110.128 108.800 0.031 0.000 2.278 576 G HA2 -0.136 3.826 3.960 0.004 0.000 0.265 576 G HA3 -0.136 3.826 3.960 0.004 0.000 0.265 576 G C -1.871 172.989 174.900 -0.066 0.000 1.329 576 G CA -0.862 44.224 45.100 -0.022 0.000 1.017 576 G HN 0.103 nan 8.290 nan 0.000 0.472 577 Q N -0.026 119.714 119.800 -0.100 0.000 2.312 577 Q HA 0.607 4.949 4.340 0.004 0.000 0.263 577 Q C 0.603 176.493 176.000 -0.184 0.000 0.995 577 Q CA -0.113 55.589 55.803 -0.168 0.000 0.853 577 Q CB 1.431 30.051 28.738 -0.196 0.000 1.300 577 Q HN 1.167 nan 8.270 nan 0.000 0.448 578 G N 2.249 110.925 108.800 -0.207 0.000 2.525 578 G HA2 0.150 4.112 3.960 0.004 0.000 0.287 578 G HA3 0.150 4.112 3.960 0.004 0.000 0.287 578 G C -0.535 174.205 174.900 -0.267 0.000 1.350 578 G CA -0.531 44.456 45.100 -0.189 0.000 1.039 578 G HN 0.716 nan 8.290 nan 0.000 0.513 579 D N -0.839 119.446 120.400 -0.191 0.000 2.390 579 D HA 0.122 4.764 4.640 0.004 0.000 0.236 579 D C -0.177 175.993 176.300 -0.217 0.000 1.189 579 D CA 0.711 54.607 54.000 -0.173 0.000 0.887 579 D CB 0.392 41.148 40.800 -0.072 0.000 1.198 579 D HN 0.202 nan 8.370 nan 0.000 0.444 580 Y N 0.021 120.270 120.300 -0.086 0.000 2.300 580 Y HA 0.110 4.660 4.550 0.001 0.000 0.328 580 Y C 1.516 177.374 175.900 -0.071 0.000 1.270 580 Y CA -0.558 57.479 58.100 -0.106 0.000 1.352 580 Y CB 0.694 39.061 38.460 -0.155 0.000 1.286 580 Y HN 0.216 nan 8.280 nan 0.000 0.536 581 S N 1.648 117.414 115.700 0.111 0.000 2.600 581 S HA 0.151 4.623 4.470 0.004 0.000 0.265 581 S C -0.254 174.389 174.600 0.071 0.000 1.325 581 S CA -1.099 57.142 58.200 0.069 0.000 1.002 581 S CB 0.613 63.828 63.200 0.024 0.000 0.921 581 S HN 0.627 nan 8.310 nan 0.000 0.554 582 K N 0.520 120.961 120.400 0.068 0.000 2.489 582 K HA 0.120 4.442 4.320 0.004 0.000 0.278 582 K C -0.233 176.405 176.600 0.065 0.000 1.000 582 K CA -0.079 56.245 56.287 0.062 0.000 1.012 582 K CB -0.034 32.503 32.500 0.063 0.000 0.903 582 K HN 0.572 nan 8.250 nan 0.000 0.485 583 I N 4.555 125.164 120.570 0.065 0.000 2.683 583 I HA -0.064 4.108 4.170 0.004 0.000 0.286 583 I C 0.581 176.764 176.117 0.110 0.000 1.175 583 I CA 0.541 61.897 61.300 0.094 0.000 1.429 583 I CB 0.461 38.534 38.000 0.121 0.000 1.371 583 I HN 0.519 nan 8.210 nan 0.000 0.569 584 E N 6.679 126.964 120.200 0.141 0.000 2.207 584 E HA 0.520 4.872 4.350 0.004 0.000 0.270 584 E C -0.654 176.068 176.600 0.203 0.000 0.927 584 E CA -0.746 55.747 56.400 0.155 0.000 0.799 584 E CB 2.641 32.432 29.700 0.153 0.000 1.172 584 E HN 0.284 nan 8.360 nan 0.000 0.404 585 I N 3.099 123.775 120.570 0.177 0.000 2.404 585 I HA 0.425 4.598 4.170 0.004 0.000 0.293 585 I C -0.114 176.151 176.117 0.247 0.000 0.992 585 I CA -0.764 60.627 61.300 0.152 0.000 1.149 585 I CB 0.375 38.414 38.000 0.066 0.000 1.315 585 I HN 0.432 nan 8.210 nan 0.000 0.446 586 F N 3.573 123.580 119.950 0.095 0.000 2.626 586 F HA 0.706 5.235 4.527 0.003 0.000 0.311 586 F C -0.884 174.988 175.800 0.120 0.000 1.088 586 F CA -0.893 57.163 58.000 0.094 0.000 0.949 586 F CB 1.848 40.901 39.000 0.089 0.000 1.322 586 F HN 0.450 nan 8.300 nan 0.000 0.461 587 Q N 2.409 122.322 119.800 0.189 0.000 2.292 587 Q HA 0.391 4.734 4.340 0.004 0.000 0.270 587 Q C -0.825 175.306 176.000 0.218 0.000 1.024 587 Q CA -0.819 55.031 55.803 0.079 0.000 0.768 587 Q CB 2.132 30.889 28.738 0.032 0.000 1.250 587 Q HN 0.992 nan 8.270 nan 0.000 0.447 588 T N 0.429 115.124 114.554 0.235 0.000 2.802 588 T HA 0.218 4.570 4.350 0.004 0.000 0.305 588 T C 0.437 175.218 174.700 0.134 0.000 1.053 588 T CA -0.705 61.538 62.100 0.238 0.000 1.058 588 T CB 0.428 69.450 68.868 0.256 0.000 0.988 588 T HN 0.367 nan 8.240 nan 0.000 0.539 589 L N 2.522 123.811 121.223 0.109 0.000 2.452 589 L HA 0.379 4.721 4.340 0.004 0.000 0.267 589 L C -1.881 175.022 176.870 0.055 0.000 1.188 589 L CA -1.875 53.007 54.840 0.070 0.000 0.821 589 L CB -0.510 41.583 42.059 0.057 0.000 1.102 589 L HN 0.596 nan 8.230 nan 0.000 0.470 590 P HA 0.250 nan 4.420 nan 0.000 0.276 590 P C -0.361 176.954 177.300 0.025 0.000 1.261 590 P CA -0.596 62.520 63.100 0.026 0.000 0.800 590 P CB 0.573 32.284 31.700 0.018 0.000 1.066 591 V N 0.000 119.926 119.914 0.019 0.000 2.409 591 V HA 0.000 4.122 4.120 0.004 0.000 0.244 591 V CA 0.000 62.310 62.300 0.017 0.000 1.235 591 V CB 0.000 31.831 31.823 0.014 0.000 1.184 591 V HN 0.000 nan 8.190 nan 0.000 0.556