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 1sk6_1_B DATA FIRST_RESID 294 DATA SEQUENCE DVLKGEKALK ASGLVPEHAD AFKKIARELN TYILFRPVNK LATNLIKSGV DATA SEQUENCE ATKGLNVHGK SSDWGPVAGY IPFDQDLSKK HGQQLAVEKG NLENKKSITE DATA SEQUENCE HEGEIGKIPL KLDHLRIEEL KENGIILKGK KEIDNGKKYY LLESNNQVYE DATA SEQUENCE FRISDENNEV QYKTKEGKIT VLGEKFNWRN IEVMAKNVEG VLKPLTADYD DATA SEQUENCE LFALAPSLTE IKKQIPQKEW DKVVNTPNXX EKQKGVTNLL IKYGIERKPD DATA SEQUENCE STKGTLSNWQ KQMLDRLNEA VKYTGYTGGD VVNHGTEQDN EEFPEKDNEI DATA SEQUENCE FIINPEGEFI LTKNWEMTGR FIEKNITGKD YLYYFNRSYN KIAPGNKAYI DATA SEQUENCE EWTDPITKAK INTIPXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXSD YYNSANHIFS QEKKRKISIF RGIQAYNEIE NVLKSKQIAP DATA SEQUENCE EYKNYFQYLK ERITNQVQLL LTHQXXXXXX KLLYKQLNFT ENETDNFEVF DATA SEQUENCE QKIID 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 294 D HA 0.000 nan 4.640 nan 0.000 0.175 294 D C 0.000 176.306 176.300 0.009 0.000 2.045 294 D CA 0.000 54.007 54.000 0.011 0.000 0.868 294 D CB 0.000 40.804 40.800 0.007 0.000 0.688 295 V N 3.847 123.769 119.914 0.013 0.000 2.454 295 V HA 0.266 4.386 4.120 -0.000 0.000 0.267 295 V C 0.505 176.600 176.094 0.001 0.000 0.993 295 V CA -0.816 61.484 62.300 0.000 0.000 0.836 295 V CB 0.977 32.816 31.823 0.026 0.000 1.055 295 V HN 0.470 nan 8.190 nan 0.000 0.452 296 L N 4.652 125.875 121.223 -0.000 0.000 2.593 296 L HA 0.226 4.566 4.340 -0.000 0.000 0.287 296 L C 0.441 177.329 176.870 0.031 0.000 1.243 296 L CA 1.090 55.941 54.840 0.020 0.000 0.890 296 L CB 0.110 42.182 42.059 0.023 0.000 1.134 296 L HN 0.877 nan 8.230 nan 0.000 0.502 297 K N 3.047 123.483 120.400 0.061 0.000 2.551 297 K HA 0.820 5.139 4.320 -0.000 0.000 0.269 297 K C -0.192 176.485 176.600 0.129 0.000 0.949 297 K CA -0.481 55.861 56.287 0.092 0.000 0.849 297 K CB 1.435 33.977 32.500 0.069 0.000 1.411 297 K HN 0.900 nan 8.250 nan 0.000 0.432 298 G N 1.653 110.575 108.800 0.203 0.000 2.725 298 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 298 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 298 G C 0.573 175.644 174.900 0.284 0.000 1.357 298 G CA 0.488 45.717 45.100 0.215 0.000 0.866 298 G HN 0.975 nan 8.290 nan 0.000 0.548 299 E N -0.033 120.303 120.200 0.227 0.000 2.169 299 E HA -0.244 4.106 4.350 -0.000 0.000 0.202 299 E C 2.267 178.946 176.600 0.132 0.000 1.016 299 E CA 2.169 58.690 56.400 0.201 0.000 0.817 299 E CB -0.152 29.623 29.700 0.126 0.000 0.736 299 E HN 0.550 nan 8.360 nan 0.000 0.462 300 K N -0.874 119.588 120.400 0.104 0.000 2.280 300 K HA -0.072 4.248 4.320 -0.000 0.000 0.202 300 K C 1.149 177.786 176.600 0.061 0.000 1.047 300 K CA 1.083 57.409 56.287 0.065 0.000 0.942 300 K CB -0.011 32.520 32.500 0.053 0.000 0.739 300 K HN 0.201 nan 8.250 nan 0.000 0.457 301 A N 0.440 123.326 122.820 0.111 0.000 2.465 301 A HA 0.117 4.437 4.320 -0.000 0.000 0.255 301 A C 1.238 178.885 177.584 0.106 0.000 1.274 301 A CA -0.316 51.790 52.037 0.115 0.000 0.920 301 A CB 0.168 19.267 19.000 0.165 0.000 1.033 301 A HN 0.289 nan 8.150 nan 0.000 0.516 302 L N -1.149 120.097 121.223 0.039 0.000 2.470 302 L HA 0.230 4.569 4.340 -0.000 0.000 0.219 302 L C 1.615 178.344 176.870 -0.235 0.000 1.071 302 L CA 1.309 56.050 54.840 -0.165 0.000 0.850 302 L CB -0.451 41.614 42.059 0.010 0.000 1.040 302 L HN 0.330 nan 8.230 nan 0.000 0.475 303 K N 0.105 120.438 120.400 -0.112 0.000 2.155 303 K HA 0.024 4.344 4.320 -0.000 0.000 0.203 303 K C 1.805 178.320 176.600 -0.141 0.000 1.052 303 K CA 1.163 57.384 56.287 -0.110 0.000 0.948 303 K CB 0.148 32.617 32.500 -0.052 0.000 0.728 303 K HN 0.325 nan 8.250 nan 0.000 0.448 304 A N 0.573 123.315 122.820 -0.131 0.000 2.178 304 A HA -0.020 4.300 4.320 -0.000 0.000 0.211 304 A C 1.998 179.455 177.584 -0.211 0.000 1.157 304 A CA 0.857 52.818 52.037 -0.126 0.000 0.780 304 A CB -0.142 18.817 19.000 -0.067 0.000 0.828 304 A HN 0.207 nan 8.150 nan 0.000 0.476 305 S N -0.843 114.631 115.700 -0.376 0.000 2.383 305 S HA 0.175 4.645 4.470 -0.000 0.000 0.227 305 S C 1.728 175.991 174.600 -0.563 0.000 1.026 305 S CA 1.979 59.763 58.200 -0.693 0.000 0.981 305 S CB -0.357 61.886 63.200 -1.595 0.000 0.818 305 S HN 1.758 nan 8.310 nan 0.000 0.472 306 G N -0.174 108.364 108.800 -0.437 0.000 2.225 306 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 306 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 306 G C -0.101 174.582 174.900 -0.362 0.000 0.988 306 G CA 0.506 45.412 45.100 -0.324 0.000 0.625 306 G HN 0.866 nan 8.290 nan 0.000 0.527 307 L N -0.034 120.847 121.223 -0.571 0.000 2.343 307 L HA 0.845 5.185 4.340 -0.000 0.000 0.275 307 L C 0.884 177.495 176.870 -0.432 0.000 1.056 307 L CA -1.638 52.831 54.840 -0.619 0.000 0.804 307 L CB 0.819 42.116 42.059 -1.270 0.000 1.203 307 L HN 0.049 nan 8.230 nan 0.000 0.440 308 V N 3.899 123.645 119.914 -0.280 0.000 2.644 308 V HA -0.063 4.057 4.120 -0.000 0.000 0.303 308 V C -0.854 175.217 176.094 -0.037 0.000 1.058 308 V CA -0.293 61.923 62.300 -0.140 0.000 1.228 308 V CB -0.122 31.584 31.823 -0.195 0.000 0.861 308 V HN 0.867 nan 8.190 nan 0.000 0.484 309 P HA -0.190 nan 4.420 nan 0.000 0.213 309 P C 1.285 178.654 177.300 0.114 0.000 1.170 309 P CA 1.509 64.638 63.100 0.048 0.000 0.902 309 P CB 0.334 32.061 31.700 0.044 0.000 0.789 310 E N -1.367 118.901 120.200 0.113 0.000 2.267 310 E HA -0.201 4.148 4.350 -0.000 0.000 0.197 310 E C 2.012 178.614 176.600 0.002 0.000 0.998 310 E CA 1.190 57.630 56.400 0.067 0.000 0.830 310 E CB -0.863 28.860 29.700 0.040 0.000 0.751 310 E HN 0.518 nan 8.360 nan 0.000 0.491 311 H N -0.473 118.558 119.070 -0.066 0.000 2.317 311 H HA 0.178 4.733 4.556 -0.000 0.000 0.304 311 H C 1.940 177.150 175.328 -0.198 0.000 1.067 311 H CA 1.381 57.304 56.048 -0.208 0.000 1.352 311 H CB -0.334 29.326 29.762 -0.171 0.000 1.398 311 H HN 0.214 nan 8.280 nan 0.000 0.510 312 A N 0.874 123.788 122.820 0.157 0.000 1.845 312 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 312 A C 1.972 179.906 177.584 0.583 0.000 1.195 312 A CA 1.998 54.257 52.037 0.369 0.000 0.616 312 A CB -0.641 18.409 19.000 0.082 0.000 0.832 312 A HN 0.332 nan 8.150 nan 0.000 0.443 313 D N 0.085 120.771 120.400 0.478 0.000 2.116 313 D HA -0.107 4.532 4.640 -0.000 0.000 0.193 313 D C 1.852 178.299 176.300 0.246 0.000 0.998 313 D CA 1.754 55.977 54.000 0.371 0.000 0.836 313 D CB -0.422 40.509 40.800 0.219 0.000 0.951 313 D HN 0.400 nan 8.370 nan 0.000 0.449 314 A N -1.180 121.730 122.820 0.150 0.000 2.250 314 A HA 0.030 4.350 4.320 -0.000 0.000 0.208 314 A C 1.435 179.102 177.584 0.137 0.000 1.254 314 A CA 0.121 52.201 52.037 0.072 0.000 0.858 314 A CB -0.974 17.997 19.000 -0.048 0.000 0.820 314 A HN 0.263 nan 8.150 nan 0.000 0.484 315 F N -0.651 119.407 119.950 0.179 0.000 2.680 315 F HA 0.014 4.541 4.527 -0.001 0.000 0.290 315 F C 2.180 178.082 175.800 0.170 0.000 1.114 315 F CA 0.407 58.524 58.000 0.196 0.000 1.333 315 F CB 0.477 39.639 39.000 0.270 0.000 1.091 315 F HN 0.287 nan 8.300 nan 0.000 0.606 316 K N 1.580 122.189 120.400 0.349 0.000 2.057 316 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 316 K C 0.796 177.462 176.600 0.110 0.000 1.049 316 K CA 1.474 57.862 56.287 0.169 0.000 0.931 316 K CB -1.012 31.513 32.500 0.042 0.000 0.714 316 K HN 0.099 nan 8.250 nan 0.000 0.440 317 K N 1.226 121.693 120.400 0.111 0.000 3.319 317 K HA 0.090 4.410 4.320 -0.000 0.000 0.296 317 K C 0.238 176.890 176.600 0.087 0.000 0.916 317 K CA 0.272 56.601 56.287 0.071 0.000 1.103 317 K CB -0.180 32.351 32.500 0.052 0.000 1.142 317 K HN 0.200 nan 8.250 nan 0.000 0.416 318 I N -0.983 119.653 120.570 0.110 0.000 4.676 318 I HA 0.009 4.178 4.170 -0.000 0.000 0.306 318 I C 1.829 177.989 176.117 0.073 0.000 1.178 318 I CA 0.432 61.799 61.300 0.113 0.000 1.335 318 I CB -0.653 37.473 38.000 0.210 0.000 1.541 318 I HN 0.262 nan 8.210 nan 0.000 0.469 319 A N 1.317 124.171 122.820 0.057 0.000 1.898 319 A HA -0.034 4.285 4.320 -0.000 0.000 0.214 319 A C 2.366 179.944 177.584 -0.010 0.000 1.183 319 A CA 1.062 53.105 52.037 0.009 0.000 0.622 319 A CB -0.335 18.650 19.000 -0.025 0.000 0.824 319 A HN 0.190 nan 8.150 nan 0.000 0.444 320 R N -0.622 119.873 120.500 -0.008 0.000 2.062 320 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 320 R C 2.213 178.515 176.300 0.003 0.000 1.136 320 R CA 1.547 57.638 56.100 -0.016 0.000 0.948 320 R CB -0.355 29.938 30.300 -0.012 0.000 0.845 320 R HN 0.622 nan 8.270 nan 0.000 0.430 321 E N 1.211 121.421 120.200 0.017 0.000 2.045 321 E HA -0.209 4.141 4.350 -0.000 0.000 0.212 321 E C 0.592 177.203 176.600 0.019 0.000 1.039 321 E CA 1.696 58.107 56.400 0.019 0.000 0.860 321 E CB -0.228 29.489 29.700 0.027 0.000 0.776 321 E HN 0.321 nan 8.360 nan 0.000 0.467 322 L N -0.019 121.221 121.223 0.028 0.000 2.335 322 L HA 0.467 4.806 4.340 -0.000 0.000 0.268 322 L C -0.314 176.579 176.870 0.037 0.000 1.037 322 L CA -0.956 53.902 54.840 0.030 0.000 0.895 322 L CB 0.883 42.966 42.059 0.040 0.000 1.266 322 L HN -0.067 nan 8.230 nan 0.000 0.439 323 N N 3.015 121.735 118.700 0.034 0.000 2.068 323 N HA -0.108 4.632 4.740 -0.000 0.000 0.290 323 N C -0.342 175.232 175.510 0.107 0.000 1.372 323 N CA 1.393 54.478 53.050 0.059 0.000 0.863 323 N CB 0.141 38.672 38.487 0.073 0.000 1.174 323 N HN 0.983 nan 8.380 nan 0.000 0.494 324 T N 2.978 117.552 114.554 0.033 0.000 2.907 324 T HA 0.255 4.605 4.350 -0.000 0.000 0.344 324 T C -1.605 173.036 174.700 -0.098 0.000 1.675 324 T CA -0.635 61.490 62.100 0.042 0.000 1.076 324 T CB -0.176 68.761 68.868 0.116 0.000 1.483 324 T HN 0.228 nan 8.240 nan 0.000 0.487 325 Y N 2.414 122.650 120.300 -0.108 0.000 2.313 325 Y HA 0.637 5.186 4.550 -0.001 0.000 0.332 325 Y C 0.636 176.517 175.900 -0.033 0.000 1.071 325 Y CA -0.590 57.455 58.100 -0.092 0.000 1.169 325 Y CB 1.035 39.417 38.460 -0.131 0.000 1.192 325 Y HN 0.484 nan 8.280 nan 0.000 0.487 326 I N 5.300 125.924 120.570 0.091 0.000 2.330 326 I HA 0.192 4.362 4.170 -0.000 0.000 0.289 326 I C -1.161 174.954 176.117 -0.004 0.000 1.001 326 I CA -0.620 60.656 61.300 -0.039 0.000 1.193 326 I CB 0.837 38.757 38.000 -0.134 0.000 1.345 326 I HN 0.281 nan 8.210 nan 0.000 0.461 327 L N 7.467 128.671 121.223 -0.032 0.000 2.305 327 L HA 0.480 4.820 4.340 -0.000 0.000 0.284 327 L C -0.680 176.230 176.870 0.066 0.000 1.013 327 L CA -0.237 54.679 54.840 0.128 0.000 0.819 327 L CB 0.982 43.233 42.059 0.321 0.000 1.227 327 L HN 0.411 nan 8.230 nan 0.000 0.417 328 F N 2.475 122.552 119.950 0.211 0.000 2.444 328 F HA 0.470 4.997 4.527 -0.000 0.000 0.342 328 F C 0.876 176.751 175.800 0.124 0.000 1.121 328 F CA -0.767 57.335 58.000 0.171 0.000 0.997 328 F CB 1.795 40.874 39.000 0.131 0.000 1.130 328 F HN 0.388 nan 8.300 nan 0.000 0.454 329 R N 5.622 126.337 120.500 0.357 0.000 2.491 329 R HA 0.206 4.545 4.340 -0.000 0.000 0.283 329 R C -2.306 174.082 176.300 0.146 0.000 1.072 329 R CA -1.432 54.782 56.100 0.191 0.000 1.048 329 R CB 0.454 30.898 30.300 0.239 0.000 0.983 329 R HN 0.256 nan 8.270 nan 0.000 0.450 330 P HA -0.130 nan 4.420 nan 0.000 0.261 330 P C -0.671 176.620 177.300 -0.015 0.000 1.173 330 P CA 0.281 63.371 63.100 -0.016 0.000 0.760 330 P CB 0.852 32.535 31.700 -0.027 0.000 0.783 331 V N 3.896 123.762 119.914 -0.081 0.000 2.612 331 V HA 0.269 4.389 4.120 -0.000 0.000 0.301 331 V C 0.447 176.496 176.094 -0.075 0.000 1.046 331 V CA -1.100 61.165 62.300 -0.058 0.000 0.946 331 V CB 1.013 32.784 31.823 -0.088 0.000 1.003 331 V HN 0.672 nan 8.190 nan 0.000 0.459 332 N N 4.520 123.190 118.700 -0.049 0.000 2.356 332 N HA 0.016 4.755 4.740 -0.000 0.000 0.252 332 N C 0.925 176.384 175.510 -0.084 0.000 1.241 332 N CA 0.263 53.279 53.050 -0.056 0.000 0.861 332 N CB 0.603 39.060 38.487 -0.051 0.000 1.075 332 N HN 0.748 nan 8.380 nan 0.000 0.461 333 K N 2.713 123.065 120.400 -0.079 0.000 2.007 333 K HA -0.042 4.278 4.320 -0.000 0.000 0.206 333 K C 1.486 178.031 176.600 -0.093 0.000 1.047 333 K CA 0.853 57.085 56.287 -0.092 0.000 0.937 333 K CB -0.050 32.404 32.500 -0.077 0.000 0.718 333 K HN 0.516 nan 8.250 nan 0.000 0.438 334 L N 0.869 122.044 121.223 -0.081 0.000 2.189 334 L HA -0.170 4.170 4.340 -0.000 0.000 0.214 334 L C 2.320 179.107 176.870 -0.138 0.000 1.097 334 L CA 1.627 56.408 54.840 -0.098 0.000 0.764 334 L CB -1.579 40.426 42.059 -0.090 0.000 0.900 334 L HN 0.197 nan 8.230 nan 0.000 0.436 335 A N -1.298 121.438 122.820 -0.141 0.000 1.970 335 A HA -0.153 4.166 4.320 -0.000 0.000 0.216 335 A C 2.399 179.882 177.584 -0.168 0.000 1.170 335 A CA 1.601 53.531 52.037 -0.179 0.000 0.645 335 A CB -0.734 18.175 19.000 -0.151 0.000 0.816 335 A HN 0.347 nan 8.150 nan 0.000 0.447 336 T N 0.014 114.486 114.554 -0.137 0.000 2.802 336 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 336 T C 1.842 176.462 174.700 -0.132 0.000 1.062 336 T CA 1.826 63.846 62.100 -0.134 0.000 1.133 336 T CB -0.522 68.265 68.868 -0.135 0.000 0.852 336 T HN 0.577 nan 8.240 nan 0.000 0.485 337 N N -0.272 118.353 118.700 -0.125 0.000 2.402 337 N HA 0.048 4.788 4.740 -0.000 0.000 0.174 337 N C 1.579 177.030 175.510 -0.100 0.000 1.027 337 N CA 0.474 53.465 53.050 -0.098 0.000 0.891 337 N CB 0.018 38.456 38.487 -0.082 0.000 1.016 337 N HN 0.288 nan 8.380 nan 0.000 0.439 338 L N 1.520 122.649 121.223 -0.156 0.000 2.201 338 L HA -0.012 4.327 4.340 -0.000 0.000 0.212 338 L C 2.144 178.959 176.870 -0.091 0.000 1.105 338 L CA 0.756 55.497 54.840 -0.165 0.000 0.775 338 L CB -0.394 41.455 42.059 -0.350 0.000 0.913 338 L HN 0.170 nan 8.230 nan 0.000 0.440 339 I N -0.469 120.023 120.570 -0.131 0.000 2.113 339 I HA -0.340 3.829 4.170 -0.000 0.000 0.238 339 I C 2.574 178.672 176.117 -0.032 0.000 1.070 339 I CA 1.423 62.628 61.300 -0.159 0.000 1.332 339 I CB -0.470 37.331 38.000 -0.333 0.000 1.044 339 I HN 0.276 nan 8.210 nan 0.000 0.402 340 K N 1.407 121.780 120.400 -0.045 0.000 2.074 340 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 340 K C 1.686 178.373 176.600 0.144 0.000 1.048 340 K CA 1.932 58.274 56.287 0.091 0.000 0.926 340 K CB -0.152 32.377 32.500 0.049 0.000 0.713 340 K HN 0.379 nan 8.250 nan 0.000 0.444 341 S N -0.320 115.424 115.700 0.073 0.000 2.942 341 S HA 0.138 4.608 4.470 -0.000 0.000 0.244 341 S C 1.054 175.697 174.600 0.073 0.000 1.011 341 S CA 0.249 58.483 58.200 0.057 0.000 1.102 341 S CB -0.450 62.758 63.200 0.013 0.000 0.812 341 S HN 0.567 nan 8.310 nan 0.000 0.486 342 G N 0.275 109.180 108.800 0.176 0.000 2.216 342 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.269 342 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.269 342 G C 0.265 175.159 174.900 -0.011 0.000 0.981 342 G CA 0.345 45.455 45.100 0.016 0.000 0.658 342 G HN 0.776 nan 8.290 nan 0.000 0.539 343 V N 1.109 121.092 119.914 0.114 0.000 2.814 343 V HA 0.363 4.482 4.120 -0.000 0.000 0.307 343 V C 1.507 177.675 176.094 0.123 0.000 1.089 343 V CA 0.191 62.530 62.300 0.065 0.000 1.212 343 V CB 0.524 32.346 31.823 -0.001 0.000 0.912 343 V HN 1.149 nan 8.190 nan 0.000 0.497 344 A N 4.364 127.217 122.820 0.055 0.000 2.475 344 A HA 0.364 4.683 4.320 -0.000 0.000 0.239 344 A C 0.482 178.106 177.584 0.067 0.000 1.087 344 A CA 0.314 52.390 52.037 0.066 0.000 0.779 344 A CB 0.040 19.054 19.000 0.024 0.000 1.036 344 A HN 0.824 nan 8.150 nan 0.000 0.506 345 T N 1.284 115.870 114.554 0.054 0.000 2.855 345 T HA 0.350 4.700 4.350 -0.000 0.000 0.281 345 T C 0.035 174.722 174.700 -0.022 0.000 1.007 345 T CA -0.684 61.404 62.100 -0.020 0.000 1.009 345 T CB 0.717 69.541 68.868 -0.074 0.000 0.983 345 T HN 0.637 nan 8.240 nan 0.000 0.455 346 K N 3.063 123.442 120.400 -0.035 0.000 2.402 346 K HA 0.167 4.487 4.320 -0.000 0.000 0.285 346 K C 0.891 177.471 176.600 -0.034 0.000 1.054 346 K CA -0.150 56.116 56.287 -0.035 0.000 1.001 346 K CB 0.228 32.707 32.500 -0.035 0.000 0.946 346 K HN 0.760 nan 8.250 nan 0.000 0.473 347 G N 3.262 112.030 108.800 -0.053 0.000 2.597 347 G HA2 0.001 3.961 3.960 -0.000 0.000 0.194 347 G HA3 0.001 3.961 3.960 -0.000 0.000 0.194 347 G C 0.533 175.393 174.900 -0.068 0.000 1.625 347 G CA -0.247 44.826 45.100 -0.046 0.000 1.050 347 G HN 0.663 nan 8.290 nan 0.000 0.531 348 L N 0.641 121.794 121.223 -0.117 0.000 3.184 348 L HA 0.269 4.609 4.340 -0.000 0.000 0.283 348 L C 1.298 177.984 176.870 -0.308 0.000 1.218 348 L CA 0.029 54.741 54.840 -0.214 0.000 1.028 348 L CB 0.125 42.143 42.059 -0.068 0.000 1.400 348 L HN 0.562 nan 8.230 nan 0.000 0.591 349 N N -0.829 117.702 118.700 -0.282 0.000 2.205 349 N HA 0.055 4.794 4.740 -0.000 0.000 0.201 349 N C -0.261 175.106 175.510 -0.239 0.000 1.128 349 N CA 0.061 52.921 53.050 -0.316 0.000 0.867 349 N CB 1.062 39.246 38.487 -0.504 0.000 0.996 349 N HN 0.065 nan 8.380 nan 0.000 0.503 350 V N 2.078 121.826 119.914 -0.277 0.000 2.445 350 V HA 0.196 4.316 4.120 -0.000 0.000 0.283 350 V C 0.010 175.952 176.094 -0.253 0.000 1.014 350 V CA -0.655 61.543 62.300 -0.170 0.000 0.852 350 V CB 1.200 32.966 31.823 -0.094 0.000 1.021 350 V HN 0.238 nan 8.190 nan 0.000 0.435 351 H N 2.623 121.670 119.070 -0.040 0.000 2.539 351 H HA 0.196 4.752 4.556 -0.001 0.000 0.269 351 H C 1.450 176.750 175.328 -0.046 0.000 0.980 351 H CA 0.623 56.637 56.048 -0.056 0.000 1.152 351 H CB 0.873 30.579 29.762 -0.094 0.000 1.407 351 H HN 0.711 nan 8.280 nan 0.000 0.564 352 G N 1.437 110.260 108.800 0.037 0.000 2.491 352 G HA2 0.045 4.004 3.960 -0.000 0.000 0.238 352 G HA3 0.045 4.004 3.960 -0.000 0.000 0.238 352 G C 0.211 175.123 174.900 0.020 0.000 1.277 352 G CA -0.376 44.732 45.100 0.014 0.000 0.851 352 G HN 0.040 nan 8.290 nan 0.000 0.573 353 K N 0.759 121.174 120.400 0.024 0.000 2.143 353 K HA 0.286 4.606 4.320 -0.000 0.000 0.272 353 K C 0.976 177.592 176.600 0.025 0.000 1.001 353 K CA -0.316 55.990 56.287 0.033 0.000 0.915 353 K CB 1.639 34.167 32.500 0.047 0.000 1.047 353 K HN 0.670 nan 8.250 nan 0.000 0.458 354 S N 0.688 116.397 115.700 0.016 0.000 2.633 354 S HA 0.182 4.652 4.470 -0.000 0.000 0.257 354 S C 0.406 175.005 174.600 -0.002 0.000 1.265 354 S CA -0.488 57.710 58.200 -0.005 0.000 0.980 354 S CB 0.959 64.143 63.200 -0.027 0.000 1.017 354 S HN 0.500 nan 8.310 nan 0.000 0.577 355 S N -0.395 115.273 115.700 -0.053 0.000 2.568 355 S HA 0.549 5.019 4.470 -0.000 0.000 0.302 355 S C -1.310 173.250 174.600 -0.068 0.000 1.082 355 S CA -0.402 57.740 58.200 -0.097 0.000 1.009 355 S CB 1.188 64.196 63.200 -0.319 0.000 1.069 355 S HN 0.852 nan 8.310 nan 0.000 0.500 356 D N 1.686 122.111 120.400 0.041 0.000 2.760 356 D HA 0.236 4.876 4.640 -0.000 0.000 0.314 356 D C -0.363 176.056 176.300 0.198 0.000 1.464 356 D CA -0.391 53.656 54.000 0.079 0.000 0.797 356 D CB -0.322 40.538 40.800 0.100 0.000 1.149 356 D HN 0.556 nan 8.370 nan 0.000 0.455 357 W N -0.451 120.810 121.300 -0.066 0.000 3.363 357 W HA 0.545 5.204 4.660 -0.000 0.000 0.306 357 W C 0.193 176.622 176.519 -0.150 0.000 1.253 357 W CA -0.928 56.369 57.345 -0.081 0.000 1.195 357 W CB 0.501 29.928 29.460 -0.055 0.000 1.366 357 W HN 0.378 nan 8.180 nan 0.000 0.551 358 G N 2.157 110.901 108.800 -0.094 0.000 2.749 358 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.242 358 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.242 358 G C -1.585 173.004 174.900 -0.518 0.000 1.364 358 G CA -0.027 44.814 45.100 -0.432 0.000 0.888 358 G HN 0.407 nan 8.290 nan 0.000 0.566 359 P HA -0.192 nan 4.420 nan 0.000 0.216 359 P C 2.116 179.219 177.300 -0.328 0.000 1.167 359 P CA 3.025 65.862 63.100 -0.439 0.000 0.914 359 P CB -0.306 31.087 31.700 -0.512 0.000 0.793 360 V N -2.817 116.835 119.914 -0.437 0.000 2.867 360 V HA -0.018 4.102 4.120 -0.000 0.000 0.260 360 V C 1.222 177.202 176.094 -0.190 0.000 1.099 360 V CA 0.359 62.498 62.300 -0.267 0.000 1.122 360 V CB -2.341 29.271 31.823 -0.351 0.000 0.708 360 V HN 0.144 nan 8.190 nan 0.000 0.490 361 A N 1.306 123.939 122.820 -0.310 0.000 2.589 361 A HA 0.295 4.615 4.320 -0.000 0.000 0.265 361 A C 1.739 179.228 177.584 -0.159 0.000 0.973 361 A CA 1.215 53.116 52.037 -0.226 0.000 0.902 361 A CB -1.223 17.672 19.000 -0.176 0.000 0.846 361 A HN 1.924 nan 8.150 nan 0.000 0.489 362 G N 1.456 110.160 108.800 -0.160 0.000 2.254 362 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.225 362 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.225 362 G C 0.232 174.965 174.900 -0.278 0.000 1.003 362 G CA 0.487 45.454 45.100 -0.223 0.000 0.622 362 G HN 0.868 nan 8.290 nan 0.000 0.507 363 Y N -0.109 120.113 120.300 -0.129 0.000 2.496 363 Y HA 0.724 5.274 4.550 -0.000 0.000 0.325 363 Y C 1.127 176.966 175.900 -0.102 0.000 1.271 363 Y CA -0.783 57.251 58.100 -0.110 0.000 1.368 363 Y CB 0.915 39.302 38.460 -0.122 0.000 1.415 363 Y HN 0.044 nan 8.280 nan 0.000 0.527 364 I N 3.518 124.170 120.570 0.137 0.000 2.337 364 I HA 0.258 4.428 4.170 -0.000 0.000 0.285 364 I C -2.545 173.593 176.117 0.035 0.000 1.041 364 I CA -2.164 59.166 61.300 0.051 0.000 1.199 364 I CB 0.919 38.944 38.000 0.043 0.000 1.370 364 I HN 0.189 nan 8.210 nan 0.000 0.470 365 P HA 0.006 nan 4.420 nan 0.000 0.268 365 P C 0.318 177.650 177.300 0.053 0.000 1.205 365 P CA -0.050 63.033 63.100 -0.028 0.000 0.771 365 P CB 0.704 32.346 31.700 -0.098 0.000 0.858 366 F N 2.806 122.717 119.950 -0.065 0.000 2.074 366 F HA -0.098 4.429 4.527 -0.000 0.000 0.293 366 F C 0.900 176.702 175.800 0.002 0.000 1.116 366 F CA 1.145 59.130 58.000 -0.026 0.000 1.212 366 F CB -0.435 38.547 39.000 -0.029 0.000 0.998 366 F HN 0.243 nan 8.300 nan 0.000 0.471 367 D N 1.025 121.540 120.400 0.192 0.000 2.367 367 D HA -0.025 4.615 4.640 -0.000 0.000 0.255 367 D C 0.968 177.316 176.300 0.080 0.000 1.300 367 D CA 0.134 54.211 54.000 0.129 0.000 0.959 367 D CB 0.391 41.337 40.800 0.243 0.000 1.064 367 D HN 0.266 nan 8.370 nan 0.000 0.509 368 Q N 2.403 122.222 119.800 0.032 0.000 2.449 368 Q HA -0.186 4.154 4.340 -0.000 0.000 0.214 368 Q C 0.627 176.740 176.000 0.189 0.000 0.986 368 Q CA 0.950 56.796 55.803 0.073 0.000 0.893 368 Q CB -0.052 28.703 28.738 0.028 0.000 0.940 368 Q HN 0.657 nan 8.270 nan 0.000 0.477 369 D N -0.262 120.300 120.400 0.270 0.000 2.352 369 D HA -0.020 4.619 4.640 -0.000 0.000 0.232 369 D C 1.065 177.735 176.300 0.616 0.000 1.055 369 D CA 0.221 54.494 54.000 0.454 0.000 0.891 369 D CB 0.013 41.122 40.800 0.515 0.000 0.897 369 D HN 0.176 nan 8.370 nan 0.000 0.529 370 L N -0.391 121.029 121.223 0.329 0.000 2.693 370 L HA 0.192 4.532 4.340 -0.000 0.000 0.235 370 L C 1.010 177.894 176.870 0.022 0.000 1.127 370 L CA -0.164 54.745 54.840 0.115 0.000 0.914 370 L CB 0.177 42.094 42.059 -0.238 0.000 1.193 370 L HN 0.028 nan 8.230 nan 0.000 0.502 371 S N -0.941 114.906 115.700 0.245 0.000 2.666 371 S HA 0.160 4.630 4.470 -0.000 0.000 0.279 371 S C 1.259 176.171 174.600 0.522 0.000 1.149 371 S CA -0.458 57.869 58.200 0.212 0.000 1.020 371 S CB 1.082 64.366 63.200 0.140 0.000 1.127 371 S HN 0.276 nan 8.310 nan 0.000 0.537 372 K N 0.298 120.906 120.400 0.347 0.000 2.063 372 K HA -0.041 4.279 4.320 -0.000 0.000 0.208 372 K C 0.805 177.562 176.600 0.262 0.000 1.048 372 K CA 0.995 57.484 56.287 0.336 0.000 0.928 372 K CB -0.431 32.180 32.500 0.185 0.000 0.713 372 K HN 0.244 nan 8.250 nan 0.000 0.442 373 K N 2.152 122.676 120.400 0.207 0.000 2.914 373 K HA -0.033 4.287 4.320 -0.000 0.000 0.246 373 K C -0.324 176.390 176.600 0.191 0.000 0.949 373 K CA 0.261 56.639 56.287 0.151 0.000 1.136 373 K CB -1.336 31.228 32.500 0.106 0.000 0.976 373 K HN 0.402 nan 8.250 nan 0.000 0.473 374 H N -0.058 119.103 119.070 0.151 0.000 2.897 374 H HA 0.183 4.739 4.556 -0.000 0.000 0.347 374 H C 1.482 176.835 175.328 0.041 0.000 1.068 374 H CA 1.468 57.598 56.048 0.137 0.000 1.426 374 H CB 0.513 30.263 29.762 -0.019 0.000 1.410 374 H HN 0.485 nan 8.280 nan 0.000 0.597 375 G N 3.456 111.879 108.800 -0.630 0.000 2.270 375 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.268 375 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.268 375 G C 0.229 175.016 174.900 -0.187 0.000 0.982 375 G CA 0.768 45.569 45.100 -0.498 0.000 0.628 375 G HN 0.720 nan 8.290 nan 0.000 0.544 376 Q N 0.442 120.187 119.800 -0.091 0.000 3.091 376 Q HA 0.474 4.814 4.340 -0.000 0.000 0.301 376 Q C 1.394 177.386 176.000 -0.013 0.000 1.337 376 Q CA 0.238 56.017 55.803 -0.040 0.000 1.083 376 Q CB 0.603 29.333 28.738 -0.013 0.000 1.477 376 Q HN 0.641 nan 8.270 nan 0.000 0.537 377 Q N 1.561 121.350 119.800 -0.019 0.000 2.160 377 Q HA -0.306 4.034 4.340 -0.000 0.000 0.219 377 Q C 1.372 177.381 176.000 0.015 0.000 1.051 377 Q CA 1.969 57.775 55.803 0.004 0.000 0.929 377 Q CB -0.025 28.710 28.738 -0.004 0.000 1.059 377 Q HN 0.609 nan 8.270 nan 0.000 0.428 378 L N -0.324 120.904 121.223 0.007 0.000 2.042 378 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 378 L C 2.584 179.461 176.870 0.013 0.000 1.076 378 L CA 1.852 56.698 54.840 0.009 0.000 0.749 378 L CB -1.886 40.176 42.059 0.005 0.000 0.893 378 L HN 0.442 nan 8.230 nan 0.000 0.432 379 A N -0.317 122.513 122.820 0.017 0.000 1.902 379 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 379 A C 2.453 180.055 177.584 0.031 0.000 1.181 379 A CA 1.755 53.806 52.037 0.023 0.000 0.623 379 A CB -0.674 18.346 19.000 0.032 0.000 0.818 379 A HN 0.213 nan 8.150 nan 0.000 0.443 380 V N 0.067 120.008 119.914 0.044 0.000 2.223 380 V HA -0.285 3.835 4.120 -0.000 0.000 0.244 380 V C 2.332 178.445 176.094 0.032 0.000 1.045 380 V CA 2.255 64.591 62.300 0.060 0.000 1.000 380 V CB -1.111 30.766 31.823 0.090 0.000 0.635 380 V HN 0.639 nan 8.190 nan 0.000 0.445 381 E N -0.080 120.137 120.200 0.028 0.000 2.233 381 E HA -0.330 4.020 4.350 -0.000 0.000 0.199 381 E C 2.103 178.701 176.600 -0.004 0.000 1.004 381 E CA 1.679 58.087 56.400 0.014 0.000 0.819 381 E CB -0.135 29.575 29.700 0.017 0.000 0.738 381 E HN 0.448 nan 8.360 nan 0.000 0.478 382 K N 0.467 120.864 120.400 -0.004 0.000 1.995 382 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 382 K C 2.070 178.651 176.600 -0.032 0.000 1.041 382 K CA 1.673 57.949 56.287 -0.019 0.000 0.942 382 K CB -0.967 31.523 32.500 -0.016 0.000 0.731 382 K HN 0.079 nan 8.250 nan 0.000 0.439 383 G N 1.628 110.415 108.800 -0.022 0.000 2.513 383 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.219 383 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.219 383 G C 1.540 176.397 174.900 -0.071 0.000 1.160 383 G CA 1.120 46.202 45.100 -0.029 0.000 0.767 383 G HN 0.351 nan 8.290 nan 0.000 0.571 384 N N 0.359 119.008 118.700 -0.086 0.000 2.002 384 N HA -0.163 4.576 4.740 -0.000 0.000 0.199 384 N C 2.260 177.666 175.510 -0.174 0.000 1.067 384 N CA 1.648 54.595 53.050 -0.170 0.000 0.870 384 N CB -0.794 37.628 38.487 -0.108 0.000 1.073 384 N HN 0.282 nan 8.380 nan 0.000 0.432 385 L N 1.934 123.098 121.223 -0.097 0.000 2.030 385 L HA -0.288 4.052 4.340 -0.000 0.000 0.222 385 L C 2.263 179.095 176.870 -0.063 0.000 1.082 385 L CA 2.145 56.945 54.840 -0.066 0.000 0.785 385 L CB -0.691 41.348 42.059 -0.034 0.000 0.895 385 L HN 0.213 nan 8.230 nan 0.000 0.439 386 E N -0.013 120.154 120.200 -0.055 0.000 2.169 386 E HA -0.271 4.079 4.350 -0.000 0.000 0.202 386 E C 1.923 178.514 176.600 -0.015 0.000 1.016 386 E CA 1.827 58.211 56.400 -0.026 0.000 0.817 386 E CB -0.251 29.437 29.700 -0.020 0.000 0.736 386 E HN 0.595 nan 8.360 nan 0.000 0.462 387 N N -0.216 118.434 118.700 -0.084 0.000 2.148 387 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 387 N C 1.523 177.012 175.510 -0.034 0.000 1.031 387 N CA 1.033 54.029 53.050 -0.091 0.000 0.848 387 N CB -0.246 38.079 38.487 -0.270 0.000 1.005 387 N HN 0.019 nan 8.380 nan 0.000 0.427 388 K N 1.439 121.785 120.400 -0.090 0.000 2.071 388 K HA -0.210 4.110 4.320 -0.000 0.000 0.217 388 K C 1.893 178.533 176.600 0.066 0.000 1.054 388 K CA 1.713 58.018 56.287 0.029 0.000 0.937 388 K CB -0.173 32.333 32.500 0.010 0.000 0.719 388 K HN 0.107 nan 8.250 nan 0.000 0.454 389 K N 0.049 120.474 120.400 0.040 0.000 1.987 389 K HA -0.146 4.174 4.320 -0.000 0.000 0.216 389 K C 2.205 178.867 176.600 0.103 0.000 1.051 389 K CA 2.106 58.426 56.287 0.055 0.000 0.942 389 K CB -0.570 31.961 32.500 0.052 0.000 0.722 389 K HN 0.062 nan 8.250 nan 0.000 0.444 390 S N 0.772 116.555 115.700 0.138 0.000 2.380 390 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 390 S C 1.843 176.551 174.600 0.179 0.000 1.050 390 S CA 1.596 59.916 58.200 0.199 0.000 1.100 390 S CB -0.449 62.818 63.200 0.111 0.000 0.984 390 S HN 0.164 nan 8.310 nan 0.000 0.434 391 I N 1.501 122.159 120.570 0.146 0.000 2.335 391 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 391 I C 2.224 178.400 176.117 0.099 0.000 1.129 391 I CA 1.501 62.886 61.300 0.141 0.000 1.402 391 I CB -1.826 36.298 38.000 0.207 0.000 1.069 391 I HN 0.343 nan 8.210 nan 0.000 0.424 392 T N -0.432 114.169 114.554 0.077 0.000 2.898 392 T HA -0.036 4.314 4.350 -0.000 0.000 0.241 392 T C 1.766 176.453 174.700 -0.021 0.000 1.024 392 T CA 0.581 62.700 62.100 0.032 0.000 1.174 392 T CB -0.084 68.799 68.868 0.025 0.000 0.873 392 T HN 0.209 nan 8.240 nan 0.000 0.422 393 E N 0.476 120.631 120.200 -0.076 0.000 2.204 393 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 393 E C 0.671 177.001 176.600 -0.450 0.000 0.990 393 E CA 0.792 57.038 56.400 -0.258 0.000 0.821 393 E CB 0.067 29.573 29.700 -0.323 0.000 0.750 393 E HN 0.497 nan 8.360 nan 0.000 0.477 394 H N 0.283 119.367 119.070 0.024 0.000 2.507 394 H HA 0.158 4.714 4.556 -0.000 0.000 0.271 394 H C -0.379 174.960 175.328 0.018 0.000 1.224 394 H CA -0.380 55.680 56.048 0.020 0.000 1.000 394 H CB -0.175 29.598 29.762 0.018 0.000 1.663 394 H HN 0.031 nan 8.280 nan 0.000 0.548 395 E N 0.463 120.696 120.200 0.055 0.000 2.760 395 E HA -0.042 4.308 4.350 -0.000 0.000 0.268 395 E C 1.425 178.054 176.600 0.047 0.000 0.935 395 E CA 1.309 57.735 56.400 0.043 0.000 0.960 395 E CB 0.078 29.787 29.700 0.015 0.000 0.931 395 E HN 0.740 nan 8.360 nan 0.000 0.483 396 G N 4.010 112.833 108.800 0.038 0.000 2.205 396 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.269 396 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.269 396 G C 0.805 175.725 174.900 0.033 0.000 0.977 396 G CA 0.893 46.010 45.100 0.028 0.000 0.652 396 G HN 0.553 nan 8.290 nan 0.000 0.539 397 E N -0.895 119.338 120.200 0.054 0.000 2.330 397 E HA 0.313 4.663 4.350 -0.000 0.000 0.200 397 E C 0.967 177.592 176.600 0.041 0.000 0.922 397 E CA 0.356 56.786 56.400 0.050 0.000 0.935 397 E CB 0.602 30.347 29.700 0.075 0.000 0.917 397 E HN 0.459 nan 8.360 nan 0.000 0.491 398 I N 0.795 121.404 120.570 0.066 0.000 2.466 398 I HA 0.551 4.721 4.170 -0.000 0.000 0.289 398 I C 0.404 176.557 176.117 0.061 0.000 1.026 398 I CA -0.454 60.879 61.300 0.056 0.000 1.078 398 I CB 1.312 39.357 38.000 0.075 0.000 1.249 398 I HN -0.054 nan 8.210 nan 0.000 0.429 399 G N 5.829 114.656 108.800 0.044 0.000 2.921 399 G HA2 0.769 4.729 3.960 -0.000 0.000 0.291 399 G HA3 0.769 4.729 3.960 -0.000 0.000 0.291 399 G C -1.467 173.453 174.900 0.034 0.000 1.370 399 G CA -0.699 44.422 45.100 0.035 0.000 0.847 399 G HN 0.509 nan 8.290 nan 0.000 0.532 400 K N -0.637 119.758 120.400 -0.008 0.000 2.507 400 K HA 0.708 5.028 4.320 -0.000 0.000 0.251 400 K C -0.577 175.968 176.600 -0.090 0.000 0.943 400 K CA -0.740 55.525 56.287 -0.038 0.000 0.794 400 K CB 2.340 34.781 32.500 -0.098 0.000 1.188 400 K HN 0.755 nan 8.250 nan 0.000 0.428 401 I N -1.961 118.557 120.570 -0.086 0.000 3.145 401 I HA 0.638 4.808 4.170 -0.000 0.000 0.313 401 I C -2.840 173.205 176.117 -0.120 0.000 1.122 401 I CA -3.178 58.062 61.300 -0.098 0.000 0.987 401 I CB 2.339 40.290 38.000 -0.082 0.000 1.236 401 I HN 0.335 nan 8.210 nan 0.000 0.453 402 P HA 0.145 nan 4.420 nan 0.000 0.269 402 P C -0.824 176.375 177.300 -0.167 0.000 1.209 402 P CA -0.145 62.885 63.100 -0.117 0.000 0.776 402 P CB 0.502 32.153 31.700 -0.083 0.000 0.876 403 L N 3.654 124.761 121.223 -0.194 0.000 2.281 403 L HA 0.331 4.671 4.340 -0.000 0.000 0.285 403 L C -0.308 176.430 176.870 -0.220 0.000 1.074 403 L CA 0.352 55.013 54.840 -0.298 0.000 0.817 403 L CB 0.085 41.952 42.059 -0.319 0.000 1.168 403 L HN 0.188 nan 8.230 nan 0.000 0.434 404 K N 6.487 126.745 120.400 -0.237 0.000 2.450 404 K HA 0.462 4.782 4.320 -0.000 0.000 0.257 404 K C -1.290 175.214 176.600 -0.160 0.000 0.953 404 K CA -0.546 55.645 56.287 -0.161 0.000 0.844 404 K CB 1.507 33.928 32.500 -0.132 0.000 1.103 404 K HN 0.604 nan 8.250 nan 0.000 0.429 405 L N 3.212 124.355 121.223 -0.132 0.000 2.260 405 L HA 0.154 4.493 4.340 -0.000 0.000 0.289 405 L C 0.245 177.009 176.870 -0.177 0.000 1.057 405 L CA -0.661 54.110 54.840 -0.115 0.000 0.811 405 L CB 0.682 42.691 42.059 -0.083 0.000 1.184 405 L HN 0.655 nan 8.230 nan 0.000 0.429 406 D N 2.284 122.581 120.400 -0.172 0.000 2.443 406 D HA -0.083 4.557 4.640 -0.000 0.000 0.239 406 D C 1.489 177.640 176.300 -0.248 0.000 1.136 406 D CA 0.068 53.905 54.000 -0.272 0.000 0.879 406 D CB 0.727 41.453 40.800 -0.123 0.000 1.195 406 D HN 0.407 nan 8.370 nan 0.000 0.443 407 H N 2.574 121.628 119.070 -0.028 0.000 2.538 407 H HA -0.135 4.420 4.556 -0.000 0.000 0.294 407 H C 1.407 176.715 175.328 -0.034 0.000 1.083 407 H CA 0.685 56.711 56.048 -0.038 0.000 1.233 407 H CB 0.035 29.775 29.762 -0.038 0.000 1.360 407 H HN 0.387 nan 8.280 nan 0.000 0.571 408 L N 0.662 121.912 121.223 0.046 0.000 2.356 408 L HA 0.090 4.430 4.340 -0.000 0.000 0.193 408 L C 2.556 179.424 176.870 -0.003 0.000 1.087 408 L CA 0.810 55.665 54.840 0.026 0.000 0.817 408 L CB -0.306 41.770 42.059 0.028 0.000 1.035 408 L HN -0.146 nan 8.230 nan 0.000 0.482 409 R N 0.432 120.923 120.500 -0.015 0.000 2.244 409 R HA -0.187 4.153 4.340 -0.000 0.000 0.252 409 R C 1.800 178.086 176.300 -0.024 0.000 1.177 409 R CA 1.944 58.034 56.100 -0.017 0.000 1.004 409 R CB -0.818 29.482 30.300 -0.001 0.000 0.873 409 R HN 0.479 nan 8.270 nan 0.000 0.469 410 I N 0.415 120.967 120.570 -0.029 0.000 2.206 410 I HA -0.130 4.040 4.170 -0.000 0.000 0.239 410 I C 1.978 178.082 176.117 -0.023 0.000 1.078 410 I CA 1.145 62.426 61.300 -0.032 0.000 1.367 410 I CB -1.158 36.820 38.000 -0.038 0.000 1.078 410 I HN 0.229 nan 8.210 nan 0.000 0.413 411 E N 0.784 120.975 120.200 -0.016 0.000 2.130 411 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 411 E C 1.987 178.580 176.600 -0.013 0.000 0.998 411 E CA 1.240 57.633 56.400 -0.012 0.000 0.806 411 E CB -0.223 29.474 29.700 -0.005 0.000 0.738 411 E HN 0.531 nan 8.360 nan 0.000 0.459 412 E N 0.356 120.547 120.200 -0.016 0.000 2.153 412 E HA -0.142 4.207 4.350 -0.000 0.000 0.194 412 E C 2.147 178.732 176.600 -0.025 0.000 0.988 412 E CA 0.537 56.925 56.400 -0.020 0.000 0.811 412 E CB 0.086 29.771 29.700 -0.024 0.000 0.746 412 E HN 0.215 nan 8.360 nan 0.000 0.466 413 L N 0.236 121.443 121.223 -0.028 0.000 2.307 413 L HA -0.037 4.303 4.340 -0.000 0.000 0.211 413 L C 2.602 179.461 176.870 -0.019 0.000 1.099 413 L CA 0.329 55.151 54.840 -0.030 0.000 0.816 413 L CB -0.129 41.905 42.059 -0.042 0.000 0.952 413 L HN -0.047 nan 8.230 nan 0.000 0.455 414 K N 0.659 121.051 120.400 -0.015 0.000 2.025 414 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 414 K C 1.528 178.126 176.600 -0.003 0.000 1.049 414 K CA 1.350 57.633 56.287 -0.006 0.000 0.933 414 K CB 0.103 32.599 32.500 -0.007 0.000 0.714 414 K HN 0.256 nan 8.250 nan 0.000 0.438 415 E N -0.136 120.060 120.200 -0.006 0.000 2.502 415 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 415 E C 1.027 177.623 176.600 -0.006 0.000 1.062 415 E CA 0.232 56.629 56.400 -0.005 0.000 0.867 415 E CB -0.123 29.573 29.700 -0.006 0.000 0.888 415 E HN 0.391 nan 8.360 nan 0.000 0.510 416 N N -0.218 118.476 118.700 -0.009 0.000 2.388 416 N HA 0.015 4.755 4.740 -0.000 0.000 0.176 416 N C 0.887 176.395 175.510 -0.003 0.000 1.062 416 N CA 0.482 53.525 53.050 -0.011 0.000 0.895 416 N CB 0.701 39.176 38.487 -0.020 0.000 1.018 416 N HN 0.198 nan 8.380 nan 0.000 0.456 417 G N 0.831 109.633 108.800 0.003 0.000 2.131 417 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.223 417 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.223 417 G C 0.606 175.519 174.900 0.022 0.000 0.990 417 G CA -0.007 45.101 45.100 0.013 0.000 0.671 417 G HN 0.206 nan 8.290 nan 0.000 0.521 418 I N 0.187 120.765 120.570 0.014 0.000 2.731 418 I HA 0.383 4.553 4.170 -0.000 0.000 0.260 418 I C 1.582 177.712 176.117 0.022 0.000 1.138 418 I CA 1.548 62.860 61.300 0.020 0.000 1.461 418 I CB -0.586 37.410 38.000 -0.008 0.000 1.128 418 I HN 0.628 nan 8.210 nan 0.000 0.438 419 I N -2.016 118.560 120.570 0.011 0.000 3.298 419 I HA 0.565 4.735 4.170 -0.000 0.000 0.315 419 I C -2.112 174.021 176.117 0.028 0.000 1.293 419 I CA -0.918 60.395 61.300 0.022 0.000 0.926 419 I CB 2.659 40.649 38.000 -0.016 0.000 1.321 419 I HN -0.213 nan 8.210 nan 0.000 0.487 420 L N 2.097 123.349 121.223 0.048 0.000 2.588 420 L HA 0.437 4.777 4.340 -0.000 0.000 0.263 420 L C -0.617 176.290 176.870 0.061 0.000 0.935 420 L CA -0.293 54.573 54.840 0.043 0.000 0.891 420 L CB 2.003 44.091 42.059 0.047 0.000 1.318 420 L HN 0.605 nan 8.230 nan 0.000 0.409 421 K N 1.028 121.447 120.400 0.032 0.000 2.412 421 K HA 0.475 4.795 4.320 -0.000 0.000 0.281 421 K C 0.436 177.081 176.600 0.075 0.000 1.027 421 K CA 0.761 57.069 56.287 0.035 0.000 0.989 421 K CB 0.917 33.371 32.500 -0.077 0.000 0.935 421 K HN 0.775 nan 8.250 nan 0.000 0.475 422 G N 4.098 112.995 108.800 0.162 0.000 2.446 422 G HA2 0.148 4.107 3.960 -0.000 0.000 0.200 422 G HA3 0.148 4.107 3.960 -0.000 0.000 0.200 422 G C -0.561 174.491 174.900 0.253 0.000 1.707 422 G CA -0.129 45.078 45.100 0.177 0.000 0.697 422 G HN 0.484 nan 8.290 nan 0.000 0.675 423 K N 1.004 121.545 120.400 0.235 0.000 2.203 423 K HA 0.420 4.740 4.320 -0.000 0.000 0.251 423 K C -0.672 175.958 176.600 0.050 0.000 0.944 423 K CA -0.528 55.855 56.287 0.160 0.000 0.829 423 K CB 2.267 34.838 32.500 0.119 0.000 1.125 423 K HN 0.064 nan 8.250 nan 0.000 0.430 424 K N 1.700 122.023 120.400 -0.128 0.000 2.295 424 K HA 0.059 4.379 4.320 -0.000 0.000 0.270 424 K C -0.258 176.242 176.600 -0.167 0.000 1.011 424 K CA 0.329 56.383 56.287 -0.388 0.000 0.953 424 K CB 0.611 32.898 32.500 -0.354 0.000 0.956 424 K HN 0.487 nan 8.250 nan 0.000 0.477 425 E N 3.107 123.213 120.200 -0.158 0.000 2.287 425 E HA 0.222 4.572 4.350 -0.000 0.000 0.274 425 E C -1.371 175.224 176.600 -0.009 0.000 0.896 425 E CA -0.448 55.930 56.400 -0.037 0.000 0.788 425 E CB 1.144 30.855 29.700 0.018 0.000 1.244 425 E HN 0.433 nan 8.360 nan 0.000 0.408 426 I N 3.944 124.514 120.570 -0.000 0.000 2.339 426 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 426 I C 0.215 176.363 176.117 0.053 0.000 0.994 426 I CA -0.344 60.964 61.300 0.014 0.000 1.191 426 I CB 1.250 39.241 38.000 -0.013 0.000 1.343 426 I HN 0.547 nan 8.210 nan 0.000 0.458 427 D N 3.064 123.523 120.400 0.098 0.000 3.443 427 D HA 0.110 4.750 4.640 -0.000 0.000 0.199 427 D C 0.902 177.247 176.300 0.075 0.000 1.137 427 D CA -0.016 54.041 54.000 0.094 0.000 1.258 427 D CB 0.177 41.041 40.800 0.107 0.000 1.001 427 D HN 0.506 nan 8.370 nan 0.000 0.320 428 N N 0.059 118.814 118.700 0.092 0.000 2.786 428 N HA 0.100 4.840 4.740 -0.000 0.000 0.201 428 N C 1.022 176.556 175.510 0.040 0.000 1.405 428 N CA 1.091 54.179 53.050 0.064 0.000 0.959 428 N CB -0.260 38.270 38.487 0.072 0.000 1.092 428 N HN 0.495 nan 8.380 nan 0.000 0.449 429 G N -1.863 106.955 108.800 0.029 0.000 2.184 429 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.206 429 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.206 429 G C -0.144 174.734 174.900 -0.036 0.000 0.995 429 G CA -0.281 44.817 45.100 -0.003 0.000 0.651 429 G HN 0.285 nan 8.290 nan 0.000 0.511 430 K N 0.443 120.820 120.400 -0.039 0.000 2.087 430 K HA 0.505 4.825 4.320 -0.000 0.000 0.255 430 K C -0.073 176.364 176.600 -0.272 0.000 0.988 430 K CA -0.663 55.506 56.287 -0.196 0.000 0.915 430 K CB 1.604 33.921 32.500 -0.304 0.000 1.043 430 K HN 0.240 nan 8.250 nan 0.000 0.457 431 K N 2.511 122.675 120.400 -0.393 0.000 2.299 431 K HA 0.207 4.527 4.320 -0.000 0.000 0.268 431 K C -1.184 175.156 176.600 -0.433 0.000 1.075 431 K CA -0.272 55.831 56.287 -0.307 0.000 0.936 431 K CB 0.238 32.623 32.500 -0.192 0.000 1.228 431 K HN 0.380 nan 8.250 nan 0.000 0.454 432 Y N 1.975 122.185 120.300 -0.150 0.000 2.496 432 Y HA 0.304 4.854 4.550 -0.000 0.000 0.331 432 Y C -0.659 175.146 175.900 -0.158 0.000 1.140 432 Y CA -0.716 57.301 58.100 -0.139 0.000 1.166 432 Y CB 1.328 39.651 38.460 -0.228 0.000 1.249 432 Y HN 0.384 nan 8.280 nan 0.000 0.479 433 Y N 1.912 122.276 120.300 0.107 0.000 2.326 433 Y HA 0.316 4.866 4.550 -0.000 0.000 0.329 433 Y C -0.612 175.337 175.900 0.083 0.000 0.973 433 Y CA -1.042 57.102 58.100 0.074 0.000 1.162 433 Y CB 1.288 39.780 38.460 0.053 0.000 1.147 433 Y HN 0.472 nan 8.280 nan 0.000 0.456 434 L N 4.507 125.887 121.223 0.262 0.000 2.543 434 L HA 0.045 4.385 4.340 -0.000 0.000 0.285 434 L C -1.125 175.901 176.870 0.259 0.000 1.236 434 L CA 0.454 55.441 54.840 0.245 0.000 0.871 434 L CB 0.204 42.397 42.059 0.223 0.000 1.121 434 L HN 0.516 nan 8.230 nan 0.000 0.501 435 L N 4.745 126.134 121.223 0.277 0.000 2.372 435 L HA 0.474 4.814 4.340 -0.000 0.000 0.273 435 L C -0.356 176.680 176.870 0.276 0.000 0.989 435 L CA -0.130 54.855 54.840 0.243 0.000 0.841 435 L CB 1.346 43.550 42.059 0.241 0.000 1.225 435 L HN 0.683 nan 8.230 nan 0.000 0.414 436 E N 1.191 121.514 120.200 0.204 0.000 2.250 436 E HA 0.811 5.161 4.350 -0.000 0.000 0.265 436 E C -0.296 176.410 176.600 0.178 0.000 1.033 436 E CA -0.017 56.507 56.400 0.207 0.000 0.888 436 E CB 1.517 31.312 29.700 0.159 0.000 1.151 436 E HN 0.700 nan 8.360 nan 0.000 0.412 437 S N 0.704 116.523 115.700 0.197 0.000 3.888 437 S HA 0.244 4.714 4.470 -0.000 0.000 0.307 437 S C -0.179 174.514 174.600 0.154 0.000 1.122 437 S CA -0.047 58.256 58.200 0.172 0.000 1.197 437 S CB 0.173 63.507 63.200 0.223 0.000 1.533 437 S HN 0.575 nan 8.310 nan 0.000 0.696 438 N N 0.196 118.991 118.700 0.159 0.000 2.113 438 N HA 0.207 4.947 4.740 -0.000 0.000 0.223 438 N C -0.271 175.306 175.510 0.112 0.000 1.310 438 N CA -0.136 52.982 53.050 0.113 0.000 0.896 438 N CB -0.440 38.093 38.487 0.077 0.000 1.097 438 N HN 0.569 nan 8.380 nan 0.000 0.507 439 N N 0.928 119.733 118.700 0.176 0.000 2.344 439 N HA -0.051 4.689 4.740 -0.000 0.000 0.236 439 N C 0.146 175.740 175.510 0.141 0.000 1.279 439 N CA 0.498 53.639 53.050 0.152 0.000 0.882 439 N CB 0.475 39.183 38.487 0.368 0.000 1.110 439 N HN 0.383 nan 8.380 nan 0.000 0.436 440 Q N 0.629 120.485 119.800 0.092 0.000 2.055 440 Q HA 0.238 4.578 4.340 -0.000 0.000 0.226 440 Q C -0.326 175.678 176.000 0.006 0.000 0.805 440 Q CA -0.234 55.600 55.803 0.051 0.000 1.072 440 Q CB 0.457 29.208 28.738 0.021 0.000 1.219 440 Q HN 0.358 nan 8.270 nan 0.000 0.451 441 V N -1.014 118.914 119.914 0.024 0.000 3.359 441 V HA 0.241 4.361 4.120 -0.000 0.000 0.245 441 V C -0.071 175.825 176.094 -0.329 0.000 1.247 441 V CA 0.561 62.766 62.300 -0.159 0.000 1.145 441 V CB 0.269 32.023 31.823 -0.114 0.000 0.906 441 V HN 0.229 nan 8.190 nan 0.000 0.464 442 Y N 0.048 120.378 120.300 0.051 0.000 2.509 442 Y HA 0.656 5.206 4.550 -0.000 0.000 0.341 442 Y C 0.130 175.903 175.900 -0.210 0.000 1.038 442 Y CA -0.830 57.201 58.100 -0.115 0.000 1.089 442 Y CB 1.646 40.071 38.460 -0.057 0.000 1.241 442 Y HN 0.012 nan 8.280 nan 0.000 0.468 443 E N 1.738 121.776 120.200 -0.269 0.000 2.222 443 E HA 0.471 4.821 4.350 -0.000 0.000 0.267 443 E C -1.644 174.826 176.600 -0.217 0.000 0.884 443 E CA -0.593 55.714 56.400 -0.156 0.000 0.764 443 E CB 1.665 31.239 29.700 -0.209 0.000 1.169 443 E HN 0.375 nan 8.360 nan 0.000 0.413 444 F N 1.364 121.583 119.950 0.448 0.000 2.575 444 F HA 0.630 5.156 4.527 -0.000 0.000 0.330 444 F C -0.001 176.068 175.800 0.447 0.000 1.056 444 F CA -0.880 57.426 58.000 0.510 0.000 0.964 444 F CB 1.607 40.776 39.000 0.282 0.000 1.258 444 F HN 0.371 nan 8.300 nan 0.000 0.484 445 R N 0.708 121.462 120.500 0.424 0.000 2.664 445 R HA 0.701 5.041 4.340 -0.000 0.000 0.260 445 R C -2.351 174.004 176.300 0.091 0.000 1.062 445 R CA -0.754 55.412 56.100 0.110 0.000 0.902 445 R CB 1.394 31.471 30.300 -0.373 0.000 1.258 445 R HN 0.764 nan 8.270 nan 0.000 0.465 446 I N 1.491 122.145 120.570 0.140 0.000 2.740 446 I HA 0.550 4.720 4.170 -0.000 0.000 0.303 446 I C -0.670 175.574 176.117 0.211 0.000 1.044 446 I CA -0.834 60.551 61.300 0.142 0.000 1.064 446 I CB 2.488 40.541 38.000 0.088 0.000 1.249 446 I HN 0.958 nan 8.210 nan 0.000 0.433 447 S N 2.937 118.726 115.700 0.148 0.000 2.475 447 S HA 0.171 4.641 4.470 -0.000 0.000 0.281 447 S C 0.422 174.998 174.600 -0.040 0.000 1.198 447 S CA -0.507 57.658 58.200 -0.057 0.000 1.063 447 S CB 1.349 64.425 63.200 -0.207 0.000 0.972 447 S HN 0.771 nan 8.310 nan 0.000 0.486 448 D N 2.504 122.891 120.400 -0.022 0.000 2.309 448 D HA -0.112 4.528 4.640 -0.000 0.000 0.212 448 D C 1.562 177.850 176.300 -0.019 0.000 0.968 448 D CA 1.163 55.193 54.000 0.050 0.000 0.882 448 D CB 0.186 41.060 40.800 0.123 0.000 0.918 448 D HN 0.676 nan 8.370 nan 0.000 0.503 449 E N 0.500 120.631 120.200 -0.114 0.000 1.995 449 E HA -0.185 4.165 4.350 -0.000 0.000 0.207 449 E C 1.276 177.845 176.600 -0.051 0.000 1.016 449 E CA 1.608 57.942 56.400 -0.110 0.000 0.865 449 E CB -0.466 29.125 29.700 -0.181 0.000 0.797 449 E HN 0.703 nan 8.360 nan 0.000 0.491 450 N N -0.642 118.027 118.700 -0.053 0.000 2.197 450 N HA 0.101 4.841 4.740 -0.000 0.000 0.228 450 N C -0.114 175.370 175.510 -0.042 0.000 1.212 450 N CA -0.037 52.993 53.050 -0.035 0.000 0.883 450 N CB 0.645 39.111 38.487 -0.036 0.000 1.107 450 N HN 0.054 nan 8.380 nan 0.000 0.519 451 N N 0.608 119.286 118.700 -0.038 0.000 2.984 451 N HA -0.155 4.585 4.740 -0.000 0.000 0.227 451 N C -1.043 174.442 175.510 -0.042 0.000 0.903 451 N CA 0.863 53.879 53.050 -0.056 0.000 0.995 451 N CB -1.000 37.409 38.487 -0.130 0.000 1.065 451 N HN 0.591 nan 8.380 nan 0.000 0.585 452 E N 1.548 121.735 120.200 -0.022 0.000 2.480 452 E HA 0.189 4.539 4.350 -0.000 0.000 0.258 452 E C 0.182 176.801 176.600 0.031 0.000 0.984 452 E CA 0.230 56.623 56.400 -0.011 0.000 0.930 452 E CB 1.051 30.755 29.700 0.007 0.000 0.936 452 E HN -0.004 nan 8.360 nan 0.000 0.466 453 V N 3.486 123.408 119.914 0.014 0.000 2.743 453 V HA 0.154 4.273 4.120 -0.000 0.000 0.301 453 V C 0.189 176.357 176.094 0.123 0.000 1.057 453 V CA -0.265 62.075 62.300 0.066 0.000 1.006 453 V CB 1.536 33.383 31.823 0.039 0.000 1.024 453 V HN 0.694 nan 8.190 nan 0.000 0.473 454 Q N 1.697 121.614 119.800 0.195 0.000 2.544 454 Q HA 0.700 5.039 4.340 -0.000 0.000 0.291 454 Q C -1.723 174.692 176.000 0.692 0.000 1.068 454 Q CA -0.738 55.264 55.803 0.332 0.000 0.785 454 Q CB 3.126 31.914 28.738 0.083 0.000 1.481 454 Q HN 0.821 nan 8.270 nan 0.000 0.430 455 Y N -1.753 118.830 120.300 0.473 0.000 2.581 455 Y HA 0.725 5.275 4.550 -0.000 0.000 0.337 455 Y C -1.706 174.319 175.900 0.209 0.000 1.108 455 Y CA -1.234 57.037 58.100 0.286 0.000 1.033 455 Y CB 1.450 39.856 38.460 -0.090 0.000 1.318 455 Y HN 0.592 nan 8.280 nan 0.000 0.459 456 K N -0.184 119.990 120.400 -0.377 0.000 2.495 456 K HA 0.590 4.910 4.320 -0.000 0.000 0.268 456 K C -1.229 175.146 176.600 -0.375 0.000 1.008 456 K CA -0.888 55.166 56.287 -0.389 0.000 0.882 456 K CB 1.996 34.011 32.500 -0.809 0.000 1.443 456 K HN 0.762 nan 8.250 nan 0.000 0.447 457 T N 0.148 114.361 114.554 -0.568 0.000 2.779 457 T HA 0.169 4.519 4.350 -0.000 0.000 0.296 457 T C 0.169 174.580 174.700 -0.482 0.000 0.938 457 T CA -0.793 60.907 62.100 -0.667 0.000 1.119 457 T CB 0.429 68.804 68.868 -0.821 0.000 0.891 457 T HN 0.402 nan 8.240 nan 0.000 0.526 458 K N 2.941 123.103 120.400 -0.398 0.000 2.580 458 K HA -0.037 4.283 4.320 -0.000 0.000 0.278 458 K C 0.601 177.047 176.600 -0.255 0.000 0.960 458 K CA 0.226 56.346 56.287 -0.279 0.000 0.988 458 K CB 0.323 32.705 32.500 -0.197 0.000 0.887 458 K HN 0.698 nan 8.250 nan 0.000 0.509 459 E N 1.069 121.151 120.200 -0.198 0.000 2.341 459 E HA 0.023 4.373 4.350 -0.000 0.000 0.256 459 E C 1.172 177.687 176.600 -0.142 0.000 1.125 459 E CA 0.899 57.200 56.400 -0.164 0.000 0.939 459 E CB -0.006 29.621 29.700 -0.122 0.000 0.991 459 E HN 0.809 nan 8.360 nan 0.000 0.458 460 G N 4.031 112.740 108.800 -0.152 0.000 2.729 460 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.216 460 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.216 460 G C 0.656 175.467 174.900 -0.148 0.000 1.252 460 G CA 0.244 45.267 45.100 -0.129 0.000 0.751 460 G HN 0.443 nan 8.290 nan 0.000 0.527 461 K N 1.639 121.940 120.400 -0.164 0.000 2.397 461 K HA 0.557 4.877 4.320 -0.000 0.000 0.265 461 K C 0.616 177.074 176.600 -0.236 0.000 0.982 461 K CA 0.760 56.941 56.287 -0.178 0.000 0.931 461 K CB 0.238 32.629 32.500 -0.181 0.000 0.943 461 K HN 1.078 nan 8.250 nan 0.000 0.501 462 I N -2.771 117.665 120.570 -0.225 0.000 2.994 462 I HA 0.404 4.574 4.170 -0.000 0.000 0.306 462 I C -0.312 175.663 176.117 -0.237 0.000 1.195 462 I CA -0.884 60.261 61.300 -0.258 0.000 1.001 462 I CB 2.203 40.091 38.000 -0.185 0.000 1.244 462 I HN 0.368 nan 8.210 nan 0.000 0.437 463 T N 2.105 116.513 114.554 -0.243 0.000 2.724 463 T HA 0.029 4.379 4.350 -0.000 0.000 0.324 463 T C 1.383 176.058 174.700 -0.042 0.000 1.071 463 T CA 0.388 62.426 62.100 -0.104 0.000 1.061 463 T CB 1.148 70.022 68.868 0.011 0.000 0.990 463 T HN 0.746 nan 8.240 nan 0.000 0.543 464 V N 0.916 120.840 119.914 0.016 0.000 2.379 464 V HA 0.005 4.125 4.120 -0.000 0.000 0.245 464 V C 1.956 178.057 176.094 0.011 0.000 1.044 464 V CA 1.395 63.688 62.300 -0.012 0.000 1.036 464 V CB -0.951 30.862 31.823 -0.016 0.000 0.664 464 V HN 0.762 nan 8.190 nan 0.000 0.453 465 L N 1.644 122.900 121.223 0.054 0.000 2.622 465 L HA 0.299 4.639 4.340 -0.000 0.000 0.233 465 L C 1.777 178.667 176.870 0.034 0.000 1.156 465 L CA 0.773 55.647 54.840 0.055 0.000 0.866 465 L CB -1.297 40.820 42.059 0.097 0.000 0.980 465 L HN 0.715 nan 8.230 nan 0.000 0.448 466 G N 0.881 109.685 108.800 0.005 0.000 2.246 466 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.273 466 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.273 466 G C 0.018 174.898 174.900 -0.032 0.000 1.055 466 G CA 0.148 45.231 45.100 -0.029 0.000 0.851 466 G HN 0.468 nan 8.290 nan 0.000 0.500 467 E N -0.683 119.501 120.200 -0.025 0.000 2.330 467 E HA 0.728 5.078 4.350 -0.000 0.000 0.256 467 E C 0.521 177.002 176.600 -0.198 0.000 1.146 467 E CA -0.701 55.686 56.400 -0.022 0.000 0.945 467 E CB 0.949 30.739 29.700 0.149 0.000 1.182 467 E HN 0.166 nan 8.360 nan 0.000 0.480 468 K N 1.700 121.965 120.400 -0.225 0.000 3.218 468 K HA 0.149 4.468 4.320 -0.000 0.000 0.187 468 K C -1.461 174.962 176.600 -0.296 0.000 1.186 468 K CA -0.190 55.880 56.287 -0.362 0.000 0.827 468 K CB -0.018 32.351 32.500 -0.219 0.000 1.083 468 K HN 0.351 nan 8.250 nan 0.000 0.583 469 F N -0.168 119.710 119.950 -0.120 0.000 2.348 469 F HA 0.547 5.074 4.527 -0.000 0.000 0.308 469 F C 0.065 175.742 175.800 -0.206 0.000 1.175 469 F CA -1.241 56.679 58.000 -0.133 0.000 1.080 469 F CB 0.297 39.227 39.000 -0.116 0.000 1.341 469 F HN 0.195 nan 8.300 nan 0.000 0.518 470 N N -0.449 118.330 118.700 0.132 0.000 2.609 470 N HA 0.255 4.995 4.740 -0.000 0.000 0.268 470 N C -2.327 173.212 175.510 0.049 0.000 1.106 470 N CA -0.538 52.483 53.050 -0.047 0.000 0.823 470 N CB 0.359 38.813 38.487 -0.055 0.000 1.263 470 N HN 0.770 nan 8.380 nan 0.000 0.533 471 W N 1.780 123.067 121.300 -0.023 0.000 3.168 471 W HA -0.218 4.442 4.660 -0.000 0.000 0.450 471 W C -0.530 175.939 176.519 -0.084 0.000 1.816 471 W CA -0.271 57.023 57.345 -0.085 0.000 0.482 471 W CB -0.395 28.987 29.460 -0.131 0.000 2.865 471 W HN 0.495 nan 8.180 nan 0.000 0.466 472 R N 1.331 121.969 120.500 0.230 0.000 2.739 472 R HA 0.414 4.754 4.340 -0.000 0.000 0.271 472 R C -0.305 176.121 176.300 0.209 0.000 1.010 472 R CA -1.319 54.841 56.100 0.101 0.000 0.897 472 R CB 0.881 31.130 30.300 -0.085 0.000 1.236 472 R HN 0.007 nan 8.270 nan 0.000 0.466 473 N N 1.217 119.997 118.700 0.134 0.000 2.514 473 N HA 0.235 4.975 4.740 -0.000 0.000 0.277 473 N C -0.359 175.233 175.510 0.137 0.000 1.126 473 N CA -0.022 53.103 53.050 0.125 0.000 0.978 473 N CB 0.860 39.372 38.487 0.040 0.000 1.106 473 N HN 0.395 nan 8.380 nan 0.000 0.461 474 I N 2.094 122.709 120.570 0.075 0.000 2.379 474 I HA 0.029 4.199 4.170 -0.000 0.000 0.290 474 I C 0.706 176.753 176.117 -0.117 0.000 1.063 474 I CA 0.004 61.240 61.300 -0.106 0.000 1.351 474 I CB 0.328 38.188 38.000 -0.233 0.000 1.410 474 I HN 0.262 nan 8.210 nan 0.000 0.505 475 E N 4.909 125.046 120.200 -0.106 0.000 2.283 475 E HA 0.536 4.885 4.350 -0.000 0.000 0.271 475 E C -0.981 175.577 176.600 -0.070 0.000 1.031 475 E CA -0.581 55.750 56.400 -0.114 0.000 0.868 475 E CB 2.098 31.681 29.700 -0.195 0.000 1.094 475 E HN 0.284 nan 8.360 nan 0.000 0.401 476 V N 2.736 122.603 119.914 -0.077 0.000 2.823 476 V HA 0.259 4.379 4.120 -0.000 0.000 0.312 476 V C -0.175 175.929 176.094 0.016 0.000 1.072 476 V CA -1.133 61.138 62.300 -0.047 0.000 0.937 476 V CB 1.830 33.553 31.823 -0.165 0.000 1.013 476 V HN 0.683 nan 8.190 nan 0.000 0.430 477 M N 2.953 122.594 119.600 0.067 0.000 2.249 477 M HA 0.504 4.984 4.480 -0.000 0.000 0.340 477 M C 0.132 176.458 176.300 0.042 0.000 1.166 477 M CA 0.539 55.885 55.300 0.078 0.000 1.115 477 M CB 0.482 33.124 32.600 0.070 0.000 1.606 477 M HN 0.917 nan 8.290 nan 0.000 0.448 478 A N 3.323 126.163 122.820 0.033 0.000 2.488 478 A HA 0.563 4.883 4.320 -0.000 0.000 0.295 478 A C -0.643 176.949 177.584 0.013 0.000 1.045 478 A CA -0.988 51.059 52.037 0.016 0.000 0.703 478 A CB 1.285 20.282 19.000 -0.006 0.000 1.271 478 A HN 0.781 nan 8.150 nan 0.000 0.400 479 K N 1.965 122.369 120.400 0.008 0.000 2.154 479 K HA 0.266 4.586 4.320 -0.000 0.000 0.264 479 K C -0.173 176.426 176.600 -0.002 0.000 1.008 479 K CA -0.441 55.846 56.287 0.000 0.000 0.937 479 K CB 0.720 33.216 32.500 -0.006 0.000 1.002 479 K HN 0.639 nan 8.250 nan 0.000 0.469 480 N N 3.560 122.260 118.700 -0.000 0.000 2.406 480 N HA 0.115 4.855 4.740 -0.000 0.000 0.251 480 N C -1.553 173.954 175.510 -0.006 0.000 1.069 480 N CA -0.336 52.713 53.050 -0.001 0.000 0.947 480 N CB 0.802 39.292 38.487 0.005 0.000 1.111 480 N HN 0.349 nan 8.380 nan 0.000 0.497 481 V N 3.717 123.624 119.914 -0.011 0.000 2.370 481 V HA 0.219 4.339 4.120 -0.000 0.000 0.283 481 V C 0.917 177.003 176.094 -0.015 0.000 1.023 481 V CA -0.776 61.516 62.300 -0.015 0.000 0.857 481 V CB 0.909 32.718 31.823 -0.023 0.000 0.985 481 V HN 0.809 nan 8.190 nan 0.000 0.443 482 E N 3.598 123.790 120.200 -0.012 0.000 2.328 482 E HA -0.314 4.036 4.350 -0.000 0.000 0.233 482 E C 1.235 177.829 176.600 -0.010 0.000 1.219 482 E CA 0.756 57.149 56.400 -0.011 0.000 0.717 482 E CB -1.075 28.616 29.700 -0.016 0.000 1.210 482 E HN 1.593 nan 8.360 nan 0.000 0.381 483 G N -2.132 106.664 108.800 -0.007 0.000 2.199 483 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.254 483 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.254 483 G C 0.475 175.370 174.900 -0.009 0.000 0.982 483 G CA 0.389 45.485 45.100 -0.007 0.000 0.632 483 G HN 0.520 nan 8.290 nan 0.000 0.529 484 V N -0.436 119.470 119.914 -0.012 0.000 3.553 484 V HA 0.884 5.003 4.120 -0.000 0.000 0.287 484 V C 0.296 176.381 176.094 -0.014 0.000 1.111 484 V CA -0.774 61.517 62.300 -0.015 0.000 0.950 484 V CB 1.591 33.403 31.823 -0.019 0.000 1.243 484 V HN 0.331 nan 8.190 nan 0.000 0.443 485 L N 1.583 122.795 121.223 -0.018 0.000 2.482 485 L HA 0.585 4.924 4.340 -0.000 0.000 0.269 485 L C -0.670 176.188 176.870 -0.020 0.000 0.967 485 L CA -0.244 54.586 54.840 -0.017 0.000 0.851 485 L CB 1.613 43.660 42.059 -0.020 0.000 1.242 485 L HN 0.523 nan 8.230 nan 0.000 0.404 486 K N 5.327 125.720 120.400 -0.012 0.000 2.259 486 K HA 0.642 4.962 4.320 -0.000 0.000 0.252 486 K C -2.679 173.928 176.600 0.012 0.000 0.936 486 K CA -2.010 54.273 56.287 -0.006 0.000 0.810 486 K CB 2.081 34.578 32.500 -0.006 0.000 1.143 486 K HN 0.273 nan 8.250 nan 0.000 0.427 487 P HA 0.167 nan 4.420 nan 0.000 0.271 487 P C -0.544 176.835 177.300 0.132 0.000 1.218 487 P CA -0.329 62.821 63.100 0.083 0.000 0.780 487 P CB 0.541 32.291 31.700 0.083 0.000 0.901 488 L N -0.174 121.126 121.223 0.128 0.000 2.404 488 L HA 0.582 4.922 4.340 -0.000 0.000 0.272 488 L C -0.017 176.874 176.870 0.034 0.000 0.980 488 L CA -0.687 54.192 54.840 0.066 0.000 0.836 488 L CB 1.831 43.907 42.059 0.027 0.000 1.238 488 L HN 0.221 nan 8.230 nan 0.000 0.408 489 T N 2.022 116.548 114.554 -0.046 0.000 2.770 489 T HA 0.665 5.015 4.350 -0.000 0.000 0.281 489 T C 0.726 175.369 174.700 -0.094 0.000 0.981 489 T CA 0.408 62.433 62.100 -0.125 0.000 0.955 489 T CB 1.082 69.799 68.868 -0.251 0.000 1.060 489 T HN 0.910 nan 8.240 nan 0.000 0.531 490 A N 1.827 124.589 122.820 -0.097 0.000 2.466 490 A HA 0.410 4.730 4.320 -0.000 0.000 0.238 490 A C 0.419 177.938 177.584 -0.108 0.000 1.074 490 A CA -0.234 51.762 52.037 -0.067 0.000 0.774 490 A CB -0.344 18.632 19.000 -0.039 0.000 1.015 490 A HN 0.958 nan 8.150 nan 0.000 0.498 491 D N -0.667 119.690 120.400 -0.073 0.000 2.478 491 D HA 0.379 5.018 4.640 -0.000 0.000 0.274 491 D C -0.847 175.444 176.300 -0.016 0.000 1.234 491 D CA -0.127 53.792 54.000 -0.135 0.000 1.069 491 D CB -0.005 40.759 40.800 -0.059 0.000 1.113 491 D HN 0.340 nan 8.370 nan 0.000 0.571 492 Y N -0.756 119.524 120.300 -0.035 0.000 2.330 492 Y HA 0.420 4.970 4.550 -0.001 0.000 0.336 492 Y C -0.246 175.777 175.900 0.204 0.000 1.036 492 Y CA -1.000 57.114 58.100 0.023 0.000 1.125 492 Y CB 1.071 39.548 38.460 0.029 0.000 1.194 492 Y HN 0.225 nan 8.280 nan 0.000 0.469 493 D N 2.933 123.611 120.400 0.464 0.000 2.278 493 D HA 0.410 5.050 4.640 -0.000 0.000 0.245 493 D C -0.790 175.747 176.300 0.395 0.000 1.052 493 D CA -0.386 53.826 54.000 0.353 0.000 0.834 493 D CB 1.711 42.697 40.800 0.311 0.000 1.194 493 D HN 0.384 nan 8.370 nan 0.000 0.481 494 L N 3.531 124.812 121.223 0.096 0.000 2.257 494 L HA 0.213 4.553 4.340 -0.000 0.000 0.290 494 L C 1.187 178.112 176.870 0.092 0.000 1.044 494 L CA -0.706 54.054 54.840 -0.133 0.000 0.810 494 L CB 0.847 42.693 42.059 -0.356 0.000 1.193 494 L HN 0.374 nan 8.230 nan 0.000 0.425 495 F N 3.633 123.578 119.950 -0.009 0.000 2.069 495 F HA 0.023 4.550 4.527 -0.000 0.000 0.298 495 F C 1.016 176.807 175.800 -0.014 0.000 1.113 495 F CA 0.823 58.868 58.000 0.076 0.000 1.214 495 F CB 0.220 39.310 39.000 0.150 0.000 0.978 495 F HN 0.513 nan 8.300 nan 0.000 0.474 496 A N -1.055 121.732 122.820 -0.056 0.000 2.566 496 A HA 0.571 4.891 4.320 -0.000 0.000 0.290 496 A C -1.851 175.663 177.584 -0.116 0.000 1.071 496 A CA -0.724 51.169 52.037 -0.240 0.000 0.658 496 A CB 0.444 19.186 19.000 -0.429 0.000 1.285 496 A HN 0.093 nan 8.150 nan 0.000 0.427 497 L N 0.462 121.631 121.223 -0.091 0.000 2.356 497 L HA 0.747 5.087 4.340 -0.000 0.000 0.277 497 L C 0.167 177.198 176.870 0.268 0.000 0.996 497 L CA -0.508 54.395 54.840 0.105 0.000 0.822 497 L CB 2.165 44.307 42.059 0.137 0.000 1.256 497 L HN 1.012 nan 8.230 nan 0.000 0.413 498 A N 4.775 127.763 122.820 0.279 0.000 2.893 498 A HA 0.598 4.917 4.320 -0.000 0.000 0.333 498 A C -2.633 175.112 177.584 0.268 0.000 1.152 498 A CA -1.304 50.909 52.037 0.293 0.000 0.782 498 A CB 0.194 19.361 19.000 0.279 0.000 1.108 498 A HN 0.311 nan 8.150 nan 0.000 0.469 499 P HA 0.147 nan 4.420 nan 0.000 0.275 499 P C 0.354 177.804 177.300 0.250 0.000 1.227 499 P CA 0.244 63.419 63.100 0.126 0.000 0.781 499 P CB 1.222 32.822 31.700 -0.168 0.000 0.906 500 S N 3.314 119.215 115.700 0.334 0.000 2.546 500 S HA -0.011 4.459 4.470 -0.000 0.000 0.290 500 S C 1.609 176.169 174.600 -0.066 0.000 1.290 500 S CA -0.507 57.795 58.200 0.171 0.000 1.069 500 S CB -0.254 62.980 63.200 0.057 0.000 0.846 500 S HN 0.471 nan 8.310 nan 0.000 0.495 501 L N 2.868 123.996 121.223 -0.158 0.000 2.137 501 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 501 L C 3.019 179.791 176.870 -0.164 0.000 1.085 501 L CA 2.151 56.899 54.840 -0.153 0.000 0.760 501 L CB -1.113 40.853 42.059 -0.155 0.000 0.893 501 L HN 1.129 nan 8.230 nan 0.000 0.434 502 T N -3.240 111.216 114.554 -0.163 0.000 2.595 502 T HA -0.272 4.078 4.350 -0.000 0.000 0.264 502 T C 1.654 176.262 174.700 -0.153 0.000 1.058 502 T CA 1.247 63.258 62.100 -0.150 0.000 1.166 502 T CB -0.475 68.319 68.868 -0.122 0.000 0.863 502 T HN 0.259 nan 8.240 nan 0.000 0.415 503 E N 1.033 121.158 120.200 -0.125 0.000 2.449 503 E HA -0.128 4.222 4.350 -0.000 0.000 0.206 503 E C 1.699 178.189 176.600 -0.182 0.000 1.064 503 E CA 0.804 57.130 56.400 -0.123 0.000 0.875 503 E CB -0.250 29.400 29.700 -0.083 0.000 0.796 503 E HN 0.677 nan 8.360 nan 0.000 0.550 504 I N -0.348 120.094 120.570 -0.213 0.000 3.968 504 I HA -0.041 4.129 4.170 -0.000 0.000 0.328 504 I C 2.069 178.070 176.117 -0.194 0.000 1.290 504 I CA 0.359 61.518 61.300 -0.235 0.000 1.163 504 I CB -0.609 37.230 38.000 -0.268 0.000 1.024 504 I HN 0.062 nan 8.210 nan 0.000 0.413 505 K N 2.347 122.607 120.400 -0.232 0.000 2.067 505 K HA -0.094 4.225 4.320 -0.000 0.000 0.203 505 K C 1.516 177.958 176.600 -0.263 0.000 1.048 505 K CA 0.592 56.676 56.287 -0.339 0.000 0.954 505 K CB -0.274 31.960 32.500 -0.443 0.000 0.737 505 K HN 0.047 nan 8.250 nan 0.000 0.444 506 K N 1.065 121.350 120.400 -0.191 0.000 2.620 506 K HA -0.102 4.218 4.320 -0.000 0.000 0.234 506 K C 0.133 176.695 176.600 -0.062 0.000 1.194 506 K CA 0.379 56.596 56.287 -0.116 0.000 1.186 506 K CB 0.105 32.553 32.500 -0.086 0.000 1.270 506 K HN 0.348 nan 8.250 nan 0.000 0.235 507 Q N 1.300 121.083 119.800 -0.029 0.000 1.687 507 Q HA 0.214 4.554 4.340 -0.000 0.000 0.173 507 Q C -0.808 175.342 176.000 0.249 0.000 0.704 507 Q CA -0.047 55.800 55.803 0.073 0.000 0.762 507 Q CB 0.555 29.333 28.738 0.068 0.000 1.202 507 Q HN 0.526 nan 8.270 nan 0.000 0.384 508 I N 3.737 124.418 120.570 0.185 0.000 2.315 508 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 508 I C -1.952 174.231 176.117 0.110 0.000 1.006 508 I CA -2.195 59.217 61.300 0.186 0.000 1.265 508 I CB 0.989 38.863 38.000 -0.210 0.000 1.387 508 I HN 0.020 nan 8.210 nan 0.000 0.475 509 P HA -0.049 nan 4.420 nan 0.000 0.265 509 P C -0.342 177.050 177.300 0.152 0.000 1.193 509 P CA -0.166 63.017 63.100 0.139 0.000 0.765 509 P CB 0.619 32.405 31.700 0.145 0.000 0.823 510 Q N 1.862 121.758 119.800 0.160 0.000 2.285 510 Q HA -0.075 4.265 4.340 -0.000 0.000 0.191 510 Q C 0.278 176.382 176.000 0.174 0.000 0.860 510 Q CA 0.929 56.876 55.803 0.240 0.000 1.015 510 Q CB -0.251 28.602 28.738 0.191 0.000 1.118 510 Q HN 0.478 nan 8.270 nan 0.000 0.455 511 K N -0.344 120.144 120.400 0.148 0.000 2.537 511 K HA 0.116 4.435 4.320 -0.000 0.000 0.216 511 K C 1.558 178.196 176.600 0.064 0.000 1.349 511 K CA 0.147 56.483 56.287 0.082 0.000 0.841 511 K CB -0.024 32.515 32.500 0.066 0.000 1.659 511 K HN 0.005 nan 8.250 nan 0.000 0.435 512 E N 0.111 120.354 120.200 0.071 0.000 2.265 512 E HA -0.191 4.158 4.350 -0.000 0.000 0.196 512 E C 1.240 177.879 176.600 0.065 0.000 0.996 512 E CA 0.940 57.362 56.400 0.038 0.000 0.832 512 E CB -0.078 29.627 29.700 0.008 0.000 0.756 512 E HN 0.309 nan 8.360 nan 0.000 0.491 513 W N 2.071 123.319 121.300 -0.086 0.000 2.467 513 W HA -0.075 4.586 4.660 0.001 0.000 0.275 513 W C 0.693 177.177 176.519 -0.059 0.000 1.239 513 W CA 1.325 58.616 57.345 -0.089 0.000 1.266 513 W CB 0.049 29.458 29.460 -0.085 0.000 1.112 513 W HN -0.026 nan 8.180 nan 0.000 0.576 514 D N -0.022 120.261 120.400 -0.196 0.000 2.154 514 D HA -0.181 4.459 4.640 -0.000 0.000 0.211 514 D C 2.176 178.344 176.300 -0.220 0.000 0.977 514 D CA 1.461 55.255 54.000 -0.343 0.000 0.869 514 D CB -0.462 40.222 40.800 -0.193 0.000 1.022 514 D HN -0.209 nan 8.370 nan 0.000 0.461 515 K N 1.275 121.607 120.400 -0.114 0.000 2.013 515 K HA -0.214 4.106 4.320 -0.000 0.000 0.225 515 K C 2.219 178.766 176.600 -0.087 0.000 1.056 515 K CA 2.244 58.483 56.287 -0.080 0.000 0.971 515 K CB -0.804 31.672 32.500 -0.041 0.000 0.731 515 K HN 0.239 nan 8.250 nan 0.000 0.450 516 V N -0.523 119.347 119.914 -0.074 0.000 2.490 516 V HA -0.094 4.026 4.120 -0.000 0.000 0.250 516 V C 2.230 178.271 176.094 -0.087 0.000 1.061 516 V CA 1.845 64.108 62.300 -0.063 0.000 1.064 516 V CB -0.629 31.172 31.823 -0.036 0.000 0.670 516 V HN 0.142 nan 8.190 nan 0.000 0.461 517 V N 1.942 121.764 119.914 -0.154 0.000 3.570 517 V HA 0.113 4.233 4.120 -0.000 0.000 0.293 517 V C 1.553 177.548 176.094 -0.165 0.000 1.237 517 V CA 1.051 63.239 62.300 -0.186 0.000 1.226 517 V CB -1.903 29.697 31.823 -0.372 0.000 1.028 517 V HN 0.703 nan 8.190 nan 0.000 0.430 518 N N 0.409 119.034 118.700 -0.124 0.000 2.421 518 N HA -0.034 4.706 4.740 -0.000 0.000 0.201 518 N C 0.748 176.217 175.510 -0.069 0.000 1.198 518 N CA 0.565 53.555 53.050 -0.100 0.000 0.838 518 N CB 0.067 38.505 38.487 -0.082 0.000 1.011 518 N HN 0.448 nan 8.380 nan 0.000 0.463 519 T N 1.176 115.692 114.554 -0.063 0.000 3.708 519 T HA -0.098 4.252 4.350 -0.000 0.000 0.375 519 T C -2.339 172.345 174.700 -0.027 0.000 0.763 519 T CA -0.211 61.864 62.100 -0.040 0.000 1.915 519 T CB -0.633 68.213 68.868 -0.036 0.000 1.783 519 T HN 0.206 nan 8.240 nan 0.000 0.734 520 P HA 0.339 nan 4.420 nan 0.000 0.243 520 P C 0.385 177.682 177.300 -0.005 0.000 1.668 520 P CA -0.138 62.952 63.100 -0.016 0.000 0.898 520 P CB -0.217 31.471 31.700 -0.020 0.000 1.637 525 K N 0.174 120.558 120.400 -0.027 0.000 2.426 525 K HA 0.018 4.338 4.320 -0.000 0.000 0.193 525 K C 1.505 178.093 176.600 -0.020 0.000 1.028 525 K CA 0.541 56.812 56.287 -0.027 0.000 1.047 525 K CB 0.187 32.667 32.500 -0.034 0.000 0.821 525 K HN 0.216 nan 8.250 nan 0.000 0.513 526 Q N 2.244 122.031 119.800 -0.022 0.000 1.891 526 Q HA -0.253 4.087 4.340 -0.000 0.000 0.214 526 Q C 1.907 177.894 176.000 -0.022 0.000 0.995 526 Q CA 1.653 57.444 55.803 -0.020 0.000 0.866 526 Q CB -0.769 27.953 28.738 -0.027 0.000 0.931 526 Q HN 0.353 nan 8.270 nan 0.000 0.422 527 K N 1.415 121.797 120.400 -0.030 0.000 2.520 527 K HA -0.125 4.195 4.320 -0.000 0.000 0.197 527 K C 1.756 178.340 176.600 -0.027 0.000 1.044 527 K CA 1.100 57.368 56.287 -0.031 0.000 0.938 527 K CB -0.406 32.072 32.500 -0.037 0.000 0.767 527 K HN 0.428 nan 8.250 nan 0.000 0.481 528 G N 0.915 109.701 108.800 -0.023 0.000 2.456 528 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.213 528 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.213 528 G C 1.455 176.346 174.900 -0.015 0.000 1.215 528 G CA 0.845 45.933 45.100 -0.020 0.000 0.805 528 G HN 0.257 nan 8.290 nan 0.000 0.537 529 V N 0.620 120.534 119.914 -0.000 0.000 2.343 529 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 529 V C 2.964 179.047 176.094 -0.017 0.000 1.051 529 V CA 2.979 65.286 62.300 0.012 0.000 1.036 529 V CB -1.594 30.255 31.823 0.042 0.000 0.654 529 V HN 0.533 nan 8.190 nan 0.000 0.451 530 T N -0.874 113.668 114.554 -0.021 0.000 2.652 530 T HA -0.354 3.995 4.350 -0.000 0.000 0.267 530 T C 1.990 176.668 174.700 -0.036 0.000 1.039 530 T CA 2.406 64.488 62.100 -0.030 0.000 1.153 530 T CB -1.354 67.497 68.868 -0.030 0.000 0.863 530 T HN 0.682 nan 8.240 nan 0.000 0.428 531 N N 0.029 118.709 118.700 -0.033 0.000 2.289 531 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 531 N C 1.946 177.432 175.510 -0.041 0.000 1.016 531 N CA 0.855 53.886 53.050 -0.032 0.000 0.872 531 N CB -0.163 38.308 38.487 -0.027 0.000 0.973 531 N HN 0.368 nan 8.380 nan 0.000 0.433 532 L N 1.519 122.704 121.223 -0.063 0.000 1.993 532 L HA -0.081 4.259 4.340 -0.000 0.000 0.206 532 L C 2.198 178.987 176.870 -0.135 0.000 1.074 532 L CA 1.087 55.846 54.840 -0.136 0.000 0.746 532 L CB -0.881 41.098 42.059 -0.133 0.000 0.896 532 L HN 0.213 nan 8.230 nan 0.000 0.435 533 L N -0.265 120.901 121.223 -0.095 0.000 2.137 533 L HA -0.266 4.073 4.340 -0.000 0.000 0.213 533 L C 2.370 179.220 176.870 -0.033 0.000 1.085 533 L CA 2.105 56.901 54.840 -0.074 0.000 0.760 533 L CB -1.125 40.895 42.059 -0.065 0.000 0.893 533 L HN 0.447 nan 8.230 nan 0.000 0.434 534 I N -0.008 120.546 120.570 -0.027 0.000 2.226 534 I HA -0.259 3.910 4.170 -0.000 0.000 0.245 534 I C 2.645 178.779 176.117 0.029 0.000 1.100 534 I CA 1.153 62.443 61.300 -0.018 0.000 1.374 534 I CB -0.275 37.708 38.000 -0.028 0.000 1.057 534 I HN 0.265 nan 8.210 nan 0.000 0.413 535 K N 0.289 120.754 120.400 0.108 0.000 2.186 535 K HA -0.048 4.271 4.320 -0.000 0.000 0.202 535 K C 1.383 178.194 176.600 0.352 0.000 1.052 535 K CA 1.295 57.713 56.287 0.217 0.000 0.965 535 K CB -0.024 32.654 32.500 0.295 0.000 0.746 535 K HN 0.417 nan 8.250 nan 0.000 0.457 536 Y N -1.371 118.915 120.300 -0.023 0.000 2.493 536 Y HA 0.149 4.699 4.550 -0.001 0.000 0.275 536 Y C 1.627 177.500 175.900 -0.045 0.000 1.183 536 Y CA -0.242 57.848 58.100 -0.016 0.000 1.258 536 Y CB 0.926 39.362 38.460 -0.040 0.000 1.108 536 Y HN 0.083 nan 8.280 nan 0.000 0.521 537 G N -0.320 108.542 108.800 0.104 0.000 2.512 537 G HA2 0.176 4.135 3.960 -0.000 0.000 0.193 537 G HA3 0.176 4.135 3.960 -0.000 0.000 0.193 537 G C 0.373 175.290 174.900 0.029 0.000 1.278 537 G CA 0.027 45.114 45.100 -0.022 0.000 0.722 537 G HN 0.251 nan 8.290 nan 0.000 0.925 538 I N 0.752 121.316 120.570 -0.011 0.000 3.064 538 I HA 0.349 4.519 4.170 -0.000 0.000 0.323 538 I C -1.040 174.970 176.117 -0.178 0.000 1.501 538 I CA -0.118 61.096 61.300 -0.144 0.000 0.890 538 I CB 1.370 39.252 38.000 -0.197 0.000 1.602 538 I HN -0.120 nan 8.210 nan 0.000 0.586 539 E N 2.163 122.299 120.200 -0.107 0.000 2.191 539 E HA 0.558 4.907 4.350 -0.000 0.000 0.263 539 E C -0.605 175.932 176.600 -0.105 0.000 0.881 539 E CA -0.618 55.717 56.400 -0.108 0.000 0.757 539 E CB 2.518 32.186 29.700 -0.053 0.000 1.147 539 E HN 0.189 nan 8.360 nan 0.000 0.414 540 R N 1.498 121.920 120.500 -0.129 0.000 2.602 540 R HA 0.530 4.869 4.340 -0.000 0.000 0.237 540 R C -0.463 175.797 176.300 -0.067 0.000 1.219 540 R CA -0.434 55.607 56.100 -0.099 0.000 1.121 540 R CB 0.762 31.002 30.300 -0.100 0.000 1.408 540 R HN 0.434 nan 8.270 nan 0.000 0.559 541 K N -1.355 119.012 120.400 -0.055 0.000 2.587 541 K HA 0.455 4.775 4.320 -0.000 0.000 0.276 541 K C -2.974 173.608 176.600 -0.030 0.000 0.956 541 K CA -1.919 54.345 56.287 -0.039 0.000 0.857 541 K CB 1.290 33.769 32.500 -0.036 0.000 1.431 541 K HN 0.184 nan 8.250 nan 0.000 0.420 542 P HA -0.023 nan 4.420 nan 0.000 0.269 542 P C -0.540 176.756 177.300 -0.006 0.000 1.217 542 P CA 0.143 63.239 63.100 -0.006 0.000 0.783 542 P CB 0.406 32.106 31.700 0.000 0.000 0.898 543 D N -0.669 119.733 120.400 0.003 0.000 2.460 543 D HA -0.022 4.618 4.640 -0.000 0.000 0.263 543 D C -0.064 176.246 176.300 0.016 0.000 1.209 543 D CA 0.194 54.198 54.000 0.006 0.000 0.818 543 D CB 0.402 41.202 40.800 0.001 0.000 1.239 543 D HN 0.211 nan 8.370 nan 0.000 0.530 544 S N -0.880 114.835 115.700 0.024 0.000 3.127 544 S HA -0.177 4.293 4.470 -0.000 0.000 0.281 544 S C 0.923 175.543 174.600 0.033 0.000 1.293 544 S CA 1.770 59.991 58.200 0.034 0.000 1.156 544 S CB -1.416 61.806 63.200 0.036 0.000 1.389 544 S HN 0.582 nan 8.310 nan 0.000 0.672 545 T N -1.543 113.029 114.554 0.030 0.000 3.336 545 T HA 0.199 4.548 4.350 -0.000 0.000 0.273 545 T C 0.889 175.619 174.700 0.050 0.000 0.932 545 T CA -0.069 62.047 62.100 0.027 0.000 0.995 545 T CB 0.137 69.016 68.868 0.019 0.000 1.213 545 T HN 0.262 nan 8.240 nan 0.000 0.502 546 K N 1.577 122.008 120.400 0.052 0.000 2.373 546 K HA 0.542 4.861 4.320 -0.000 0.000 0.202 546 K C 1.204 177.856 176.600 0.088 0.000 1.025 546 K CA 0.227 56.563 56.287 0.083 0.000 1.115 546 K CB 1.028 33.547 32.500 0.032 0.000 0.858 546 K HN 0.449 nan 8.250 nan 0.000 0.525 547 G N 1.017 109.851 108.800 0.057 0.000 2.509 547 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.256 547 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.256 547 G C -0.412 174.499 174.900 0.020 0.000 1.152 547 G CA -0.255 44.868 45.100 0.038 0.000 0.951 547 G HN 0.144 nan 8.290 nan 0.000 0.559 548 T N 1.929 116.490 114.554 0.012 0.000 2.842 548 T HA 0.624 4.973 4.350 -0.000 0.000 0.308 548 T C -0.021 174.666 174.700 -0.022 0.000 1.041 548 T CA 0.361 62.456 62.100 -0.007 0.000 0.964 548 T CB 0.820 69.686 68.868 -0.005 0.000 0.972 548 T HN 1.232 nan 8.240 nan 0.000 0.460 549 L N 1.271 122.464 121.223 -0.050 0.000 2.311 549 L HA 0.977 5.316 4.340 -0.000 0.000 0.245 549 L C -0.032 176.760 176.870 -0.130 0.000 1.181 549 L CA -1.331 53.450 54.840 -0.099 0.000 1.167 549 L CB 0.166 42.145 42.059 -0.134 0.000 1.646 549 L HN 0.428 nan 8.230 nan 0.000 0.491 550 S N -1.298 114.267 115.700 -0.225 0.000 2.503 550 S HA 0.488 4.957 4.470 -0.000 0.000 0.301 550 S C 0.286 174.778 174.600 -0.181 0.000 1.087 550 S CA -0.658 57.433 58.200 -0.181 0.000 1.042 550 S CB 1.115 64.214 63.200 -0.169 0.000 1.043 550 S HN 0.592 nan 8.310 nan 0.000 0.489 551 N N 1.258 119.913 118.700 -0.076 0.000 2.091 551 N HA -0.189 4.551 4.740 -0.000 0.000 0.193 551 N C 1.440 176.939 175.510 -0.018 0.000 1.021 551 N CA 2.075 55.093 53.050 -0.054 0.000 0.862 551 N CB -0.502 37.953 38.487 -0.054 0.000 1.018 551 N HN 0.942 nan 8.380 nan 0.000 0.429 552 W N 2.472 123.737 121.300 -0.059 0.000 2.335 552 W HA -0.155 4.505 4.660 -0.001 0.000 0.311 552 W C 2.012 178.520 176.519 -0.018 0.000 1.213 552 W CA 1.242 58.565 57.345 -0.037 0.000 1.274 552 W CB -0.776 28.668 29.460 -0.027 0.000 1.148 552 W HN 0.072 nan 8.180 nan 0.000 0.498 553 Q N 0.600 119.740 119.800 -1.101 0.000 2.084 553 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 553 Q C 2.347 178.097 176.000 -0.417 0.000 0.978 553 Q CA 1.938 57.108 55.803 -1.055 0.000 0.844 553 Q CB -0.490 27.617 28.738 -1.051 0.000 0.898 553 Q HN 0.416 nan 8.270 nan 0.000 0.426 554 K N 0.926 121.160 120.400 -0.276 0.000 2.044 554 K HA -0.267 4.053 4.320 -0.000 0.000 0.210 554 K C 2.083 178.637 176.600 -0.077 0.000 1.049 554 K CA 1.806 58.011 56.287 -0.136 0.000 0.927 554 K CB 0.054 32.499 32.500 -0.092 0.000 0.713 554 K HN 0.249 nan 8.250 nan 0.000 0.443 555 Q N -0.221 119.550 119.800 -0.048 0.000 2.002 555 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 555 Q C 2.183 178.194 176.000 0.018 0.000 0.988 555 Q CA 1.507 57.316 55.803 0.010 0.000 0.843 555 Q CB -0.227 28.546 28.738 0.058 0.000 0.908 555 Q HN 0.306 nan 8.270 nan 0.000 0.420 556 M N 0.632 120.239 119.600 0.012 0.000 2.195 556 M HA -0.162 4.318 4.480 -0.000 0.000 0.260 556 M C 1.924 178.227 176.300 0.004 0.000 1.066 556 M CA 1.237 56.556 55.300 0.032 0.000 1.089 556 M CB -0.514 32.101 32.600 0.025 0.000 1.377 556 M HN 0.233 nan 8.290 nan 0.000 0.411 557 L N 0.122 121.319 121.223 -0.043 0.000 2.201 557 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 557 L C 1.632 178.526 176.870 0.039 0.000 1.105 557 L CA 1.501 56.331 54.840 -0.017 0.000 0.775 557 L CB -0.569 41.456 42.059 -0.056 0.000 0.913 557 L HN 0.205 nan 8.230 nan 0.000 0.440 558 D N -1.106 119.315 120.400 0.036 0.000 2.107 558 D HA -0.071 4.569 4.640 -0.000 0.000 0.204 558 D C 2.226 178.573 176.300 0.078 0.000 0.978 558 D CA 0.672 54.704 54.000 0.053 0.000 0.852 558 D CB -0.117 40.705 40.800 0.038 0.000 1.008 558 D HN 0.078 nan 8.370 nan 0.000 0.458 559 R N 0.492 121.036 120.500 0.074 0.000 2.162 559 R HA -0.194 4.145 4.340 -0.000 0.000 0.245 559 R C 2.572 178.957 176.300 0.141 0.000 1.129 559 R CA 0.990 57.141 56.100 0.084 0.000 0.940 559 R CB -1.196 29.154 30.300 0.083 0.000 0.875 559 R HN 0.265 nan 8.270 nan 0.000 0.437 560 L N 0.886 122.235 121.223 0.210 0.000 2.021 560 L HA -0.297 4.042 4.340 -0.000 0.000 0.215 560 L C 2.293 179.379 176.870 0.361 0.000 1.074 560 L CA 1.548 56.641 54.840 0.422 0.000 0.760 560 L CB -0.619 41.670 42.059 0.383 0.000 0.889 560 L HN 0.264 nan 8.230 nan 0.000 0.433 561 N N -0.350 118.487 118.700 0.229 0.000 2.051 561 N HA -0.151 4.589 4.740 -0.000 0.000 0.192 561 N C 1.689 177.277 175.510 0.131 0.000 1.049 561 N CA 1.203 54.358 53.050 0.175 0.000 0.845 561 N CB -0.371 38.198 38.487 0.136 0.000 1.031 561 N HN 0.290 nan 8.380 nan 0.000 0.425 562 E N 1.081 121.345 120.200 0.106 0.000 2.333 562 E HA -0.115 4.235 4.350 -0.000 0.000 0.200 562 E C 1.584 178.217 176.600 0.056 0.000 1.010 562 E CA 0.486 56.942 56.400 0.094 0.000 0.841 562 E CB -0.215 29.527 29.700 0.069 0.000 0.757 562 E HN 0.362 nan 8.360 nan 0.000 0.508 563 A N 0.977 123.822 122.820 0.041 0.000 1.970 563 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 563 A C 2.485 180.030 177.584 -0.064 0.000 1.170 563 A CA 1.177 53.201 52.037 -0.022 0.000 0.645 563 A CB -0.336 18.717 19.000 0.089 0.000 0.816 563 A HN 0.212 nan 8.150 nan 0.000 0.447 564 V N -1.973 117.902 119.914 -0.064 0.000 2.649 564 V HA -0.106 4.014 4.120 -0.000 0.000 0.248 564 V C 1.920 177.975 176.094 -0.066 0.000 1.054 564 V CA 1.693 63.874 62.300 -0.197 0.000 1.073 564 V CB -0.874 30.890 31.823 -0.098 0.000 0.699 564 V HN 0.467 nan 8.190 nan 0.000 0.463 565 K N -0.326 120.130 120.400 0.092 0.000 2.044 565 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 565 K C 1.987 178.664 176.600 0.129 0.000 1.049 565 K CA 2.164 58.534 56.287 0.137 0.000 0.927 565 K CB -0.693 31.898 32.500 0.152 0.000 0.713 565 K HN 0.468 nan 8.250 nan 0.000 0.443 566 Y N 1.719 121.999 120.300 -0.034 0.000 2.874 566 Y HA -0.174 4.376 4.550 -0.000 0.000 0.311 566 Y C 1.288 177.151 175.900 -0.061 0.000 1.174 566 Y CA 0.978 59.056 58.100 -0.036 0.000 1.414 566 Y CB -0.442 38.001 38.460 -0.027 0.000 0.987 566 Y HN 0.126 nan 8.280 nan 0.000 0.547 567 T N -3.635 110.936 114.554 0.028 0.000 3.004 567 T HA 0.354 4.704 4.350 -0.000 0.000 0.266 567 T C 1.547 176.232 174.700 -0.025 0.000 0.986 567 T CA 0.505 62.580 62.100 -0.042 0.000 0.902 567 T CB 0.721 69.481 68.868 -0.180 0.000 1.118 567 T HN 0.305 nan 8.240 nan 0.000 0.522 568 G N 1.283 110.084 108.800 0.000 0.000 2.229 568 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.189 568 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.189 568 G C -0.123 174.806 174.900 0.049 0.000 1.000 568 G CA -0.587 44.519 45.100 0.010 0.000 0.663 568 G HN 0.500 nan 8.290 nan 0.000 0.493 569 Y N 4.295 124.584 120.300 -0.019 0.000 2.674 569 Y HA 0.457 5.007 4.550 -0.001 0.000 0.354 569 Y C 1.119 177.024 175.900 0.008 0.000 1.089 569 Y CA 0.373 58.491 58.100 0.029 0.000 1.444 569 Y CB -0.108 38.423 38.460 0.119 0.000 1.187 569 Y HN 0.295 nan 8.280 nan 0.000 0.523 570 T N 2.445 116.712 114.554 -0.479 0.000 2.909 570 T HA 0.585 4.935 4.350 -0.000 0.000 0.289 570 T C 0.404 174.731 174.700 -0.622 0.000 1.005 570 T CA -0.205 61.648 62.100 -0.411 0.000 1.084 570 T CB 1.228 69.958 68.868 -0.231 0.000 0.975 570 T HN 1.419 nan 8.240 nan 0.000 0.509 571 G N 0.542 109.129 108.800 -0.356 0.000 3.273 571 G HA2 0.400 4.360 3.960 -0.000 0.000 0.325 571 G HA3 0.400 4.360 3.960 -0.000 0.000 0.325 571 G C 0.463 175.228 174.900 -0.225 0.000 0.960 571 G CA -0.224 44.716 45.100 -0.268 0.000 0.808 571 G HN 2.409 nan 8.290 nan 0.000 0.387 572 G N 1.801 110.568 108.800 -0.055 0.000 2.755 572 G HA2 0.257 4.217 3.960 -0.000 0.000 0.686 572 G HA3 0.257 4.217 3.960 -0.000 0.000 0.686 572 G C -0.212 174.810 174.900 0.203 0.000 1.427 572 G CA 0.144 45.283 45.100 0.064 0.000 0.873 572 G HN 1.244 nan 8.290 nan 0.000 0.580 573 D N -0.810 119.675 120.400 0.142 0.000 2.329 573 D HA 0.371 5.011 4.640 -0.000 0.000 0.246 573 D C 1.194 177.542 176.300 0.080 0.000 1.111 573 D CA -0.003 54.077 54.000 0.132 0.000 0.941 573 D CB 1.846 42.693 40.800 0.079 0.000 1.169 573 D HN 0.535 nan 8.370 nan 0.000 0.441 574 V N 1.140 121.047 119.914 -0.011 0.000 3.644 574 V HA 0.075 4.194 4.120 -0.000 0.000 0.267 574 V C -0.022 176.010 176.094 -0.104 0.000 1.277 574 V CA 0.536 62.669 62.300 -0.279 0.000 1.096 574 V CB 0.525 31.971 31.823 -0.630 0.000 0.828 574 V HN 0.244 nan 8.190 nan 0.000 0.446 575 V N 2.471 122.421 119.914 0.060 0.000 2.444 575 V HA 0.494 4.613 4.120 -0.000 0.000 0.294 575 V C 0.081 176.166 176.094 -0.015 0.000 1.022 575 V CA -0.466 61.877 62.300 0.073 0.000 0.850 575 V CB 1.743 33.676 31.823 0.184 0.000 0.992 575 V HN 0.558 nan 8.190 nan 0.000 0.426 576 N N 3.461 122.095 118.700 -0.111 0.000 2.166 576 N HA 0.142 4.882 4.740 -0.000 0.000 0.213 576 N C 0.068 175.574 175.510 -0.006 0.000 1.222 576 N CA 0.001 53.027 53.050 -0.041 0.000 0.900 576 N CB 1.002 39.498 38.487 0.016 0.000 1.055 576 N HN 0.907 nan 8.380 nan 0.000 0.515 577 H N -2.194 116.891 119.070 0.024 0.000 2.928 577 H HA 0.631 5.187 4.556 -0.001 0.000 0.285 577 H C 0.378 175.698 175.328 -0.014 0.000 1.438 577 H CA -0.822 55.229 56.048 0.005 0.000 1.176 577 H CB 0.067 29.838 29.762 0.016 0.000 1.864 577 H HN -0.066 nan 8.280 nan 0.000 0.567 578 G N -0.260 108.688 108.800 0.247 0.000 2.794 578 G HA2 0.338 4.298 3.960 -0.000 0.000 0.249 578 G HA3 0.338 4.298 3.960 -0.000 0.000 0.249 578 G C -0.027 174.955 174.900 0.136 0.000 1.236 578 G CA 0.043 45.210 45.100 0.111 0.000 0.880 578 G HN 0.958 nan 8.290 nan 0.000 0.586 579 T N -1.756 112.789 114.554 -0.015 0.000 2.910 579 T HA 0.253 4.603 4.350 -0.000 0.000 0.293 579 T C 1.150 175.845 174.700 -0.008 0.000 1.015 579 T CA -0.028 62.038 62.100 -0.056 0.000 1.094 579 T CB 1.777 70.519 68.868 -0.211 0.000 0.968 579 T HN 0.516 nan 8.240 nan 0.000 0.521 580 E N 1.068 121.310 120.200 0.069 0.000 2.147 580 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 580 E C 2.026 178.610 176.600 -0.027 0.000 1.005 580 E CA 1.544 58.023 56.400 0.132 0.000 0.810 580 E CB -0.456 29.468 29.700 0.373 0.000 0.736 580 E HN 0.657 nan 8.360 nan 0.000 0.460 581 Q N 0.249 119.911 119.800 -0.231 0.000 2.376 581 Q HA -0.154 4.186 4.340 -0.000 0.000 0.211 581 Q C 0.573 176.412 176.000 -0.269 0.000 0.986 581 Q CA 1.315 56.863 55.803 -0.424 0.000 0.886 581 Q CB -0.087 28.174 28.738 -0.795 0.000 0.927 581 Q HN 0.485 nan 8.270 nan 0.000 0.457 582 D N -0.143 120.182 120.400 -0.124 0.000 2.440 582 D HA -0.001 4.639 4.640 -0.000 0.000 0.216 582 D C 0.004 176.290 176.300 -0.024 0.000 1.150 582 D CA -0.073 53.908 54.000 -0.032 0.000 0.832 582 D CB 0.188 41.000 40.800 0.020 0.000 0.992 582 D HN 0.066 nan 8.370 nan 0.000 0.502 583 N N 1.717 120.404 118.700 -0.023 0.000 3.229 583 N HA 0.013 4.752 4.740 -0.000 0.000 0.275 583 N C 0.624 176.130 175.510 -0.008 0.000 1.225 583 N CA 0.040 53.104 53.050 0.023 0.000 1.119 583 N CB 0.281 38.813 38.487 0.076 0.000 1.392 583 N HN 0.070 nan 8.380 nan 0.000 0.520 584 E N 0.025 120.198 120.200 -0.045 0.000 2.418 584 E HA -0.093 4.257 4.350 -0.000 0.000 0.197 584 E C 0.849 177.378 176.600 -0.119 0.000 1.026 584 E CA 0.586 56.941 56.400 -0.075 0.000 0.862 584 E CB 0.452 30.109 29.700 -0.071 0.000 0.799 584 E HN 0.592 nan 8.360 nan 0.000 0.518 585 E N -0.324 119.769 120.200 -0.180 0.000 2.251 585 E HA 0.027 4.377 4.350 -0.000 0.000 0.194 585 E C -0.307 175.794 176.600 -0.832 0.000 0.964 585 E CA 0.324 56.413 56.400 -0.519 0.000 0.868 585 E CB 0.488 29.801 29.700 -0.645 0.000 0.828 585 E HN 0.113 nan 8.360 nan 0.000 0.481 586 F N 0.746 120.696 119.950 0.001 0.000 2.646 586 F HA 0.364 4.891 4.527 -0.001 0.000 0.336 586 F C -2.548 173.269 175.800 0.029 0.000 1.437 586 F CA -2.311 55.692 58.000 0.004 0.000 1.142 586 F CB 1.227 40.211 39.000 -0.027 0.000 1.530 586 F HN -0.196 nan 8.300 nan 0.000 0.591 587 P HA 0.162 nan 4.420 nan 0.000 0.276 587 P C -0.541 176.845 177.300 0.143 0.000 1.230 587 P CA 0.040 63.239 63.100 0.165 0.000 0.776 587 P CB 0.923 32.733 31.700 0.185 0.000 0.888 588 E N 1.798 122.086 120.200 0.147 0.000 2.155 588 E HA 0.227 4.576 4.350 -0.000 0.000 0.264 588 E C -0.518 176.094 176.600 0.020 0.000 0.886 588 E CA -0.766 55.680 56.400 0.077 0.000 0.752 588 E CB 0.945 30.703 29.700 0.096 0.000 1.133 588 E HN 0.168 nan 8.360 nan 0.000 0.414 589 K N 3.365 123.669 120.400 -0.161 0.000 2.227 589 K HA 0.250 4.569 4.320 -0.000 0.000 0.280 589 K C -1.129 175.291 176.600 -0.301 0.000 1.041 589 K CA -0.416 55.584 56.287 -0.478 0.000 0.905 589 K CB 0.665 32.644 32.500 -0.869 0.000 1.068 589 K HN 0.393 nan 8.250 nan 0.000 0.470 590 D N 2.149 122.434 120.400 -0.191 0.000 2.374 590 D HA 0.212 4.852 4.640 -0.000 0.000 0.239 590 D C 0.446 176.754 176.300 0.014 0.000 0.991 590 D CA -0.704 53.257 54.000 -0.065 0.000 0.960 590 D CB 1.321 42.105 40.800 -0.027 0.000 1.284 590 D HN 0.514 nan 8.370 nan 0.000 0.512 591 N N -0.074 118.630 118.700 0.006 0.000 2.131 591 N HA -0.065 4.675 4.740 -0.000 0.000 0.190 591 N C -0.396 175.139 175.510 0.041 0.000 1.055 591 N CA 0.545 53.619 53.050 0.039 0.000 0.853 591 N CB 0.131 38.624 38.487 0.010 0.000 1.035 591 N HN 0.450 nan 8.380 nan 0.000 0.440 592 E N 1.106 121.306 120.200 0.000 0.000 2.174 592 E HA 0.314 4.664 4.350 -0.000 0.000 0.282 592 E C -0.752 175.824 176.600 -0.040 0.000 0.992 592 E CA -0.225 56.165 56.400 -0.017 0.000 0.803 592 E CB 1.749 31.440 29.700 -0.015 0.000 1.090 592 E HN 0.169 nan 8.360 nan 0.000 0.396 593 I N 2.944 123.477 120.570 -0.062 0.000 2.412 593 I HA 0.270 4.440 4.170 -0.000 0.000 0.296 593 I C -0.405 175.758 176.117 0.076 0.000 0.987 593 I CA -0.850 60.413 61.300 -0.063 0.000 1.180 593 I CB 0.777 38.665 38.000 -0.187 0.000 1.340 593 I HN 0.521 nan 8.210 nan 0.000 0.455 594 F N 7.136 127.069 119.950 -0.028 0.000 2.404 594 F HA 0.536 5.063 4.527 -0.000 0.000 0.345 594 F C -0.382 175.445 175.800 0.045 0.000 1.110 594 F CA -0.678 57.303 58.000 -0.032 0.000 1.130 594 F CB 0.705 39.672 39.000 -0.056 0.000 1.129 594 F HN 0.169 nan 8.300 nan 0.000 0.500 595 I N 7.156 127.446 120.570 -0.467 0.000 2.436 595 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 595 I C -0.600 175.285 176.117 -0.387 0.000 1.010 595 I CA -0.536 60.591 61.300 -0.288 0.000 1.098 595 I CB 1.574 39.499 38.000 -0.125 0.000 1.266 595 I HN 0.381 nan 8.210 nan 0.000 0.434 596 I N 6.675 127.149 120.570 -0.160 0.000 2.312 596 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 596 I C -0.300 175.808 176.117 -0.015 0.000 1.008 596 I CA -0.543 60.743 61.300 -0.024 0.000 1.226 596 I CB 0.763 38.792 38.000 0.049 0.000 1.371 596 I HN 0.695 nan 8.210 nan 0.000 0.468 597 N N 8.559 127.215 118.700 -0.074 0.000 2.489 597 N HA 0.404 5.144 4.740 -0.000 0.000 0.284 597 N C -2.129 173.125 175.510 -0.427 0.000 1.158 597 N CA -2.121 50.697 53.050 -0.387 0.000 0.965 597 N CB 1.033 39.398 38.487 -0.203 0.000 1.195 597 N HN 0.148 nan 8.380 nan 0.000 0.506 598 P HA -0.228 nan 4.420 nan 0.000 0.217 598 P C 0.858 178.052 177.300 -0.178 0.000 1.162 598 P CA 1.586 64.480 63.100 -0.343 0.000 0.901 598 P CB 0.305 31.818 31.700 -0.311 0.000 0.793 599 E N -0.789 119.313 120.200 -0.163 0.000 2.160 599 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 599 E C 1.576 178.117 176.600 -0.098 0.000 0.991 599 E CA 1.618 57.962 56.400 -0.093 0.000 0.810 599 E CB -0.770 28.890 29.700 -0.068 0.000 0.742 599 E HN 0.471 nan 8.360 nan 0.000 0.466 600 G N 1.589 110.315 108.800 -0.123 0.000 2.151 600 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.156 600 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.156 600 G C -0.121 174.636 174.900 -0.237 0.000 1.017 600 G CA 0.230 45.252 45.100 -0.130 0.000 0.686 600 G HN 0.346 nan 8.290 nan 0.000 0.503 601 E N -0.188 119.898 120.200 -0.189 0.000 2.232 601 E HA 0.749 5.099 4.350 -0.000 0.000 0.264 601 E C -0.681 175.866 176.600 -0.089 0.000 0.973 601 E CA -1.315 54.939 56.400 -0.242 0.000 0.849 601 E CB 1.417 31.056 29.700 -0.102 0.000 1.198 601 E HN 0.166 nan 8.360 nan 0.000 0.407 602 F N 1.025 120.939 119.950 -0.060 0.000 2.410 602 F HA 0.367 4.894 4.527 -0.001 0.000 0.349 602 F C -0.010 175.712 175.800 -0.131 0.000 1.117 602 F CA -1.092 56.824 58.000 -0.140 0.000 1.104 602 F CB 1.012 40.034 39.000 0.036 0.000 1.122 602 F HN 0.163 nan 8.300 nan 0.000 0.483 603 I N 4.561 125.081 120.570 -0.083 0.000 2.647 603 I HA 0.401 4.570 4.170 -0.000 0.000 0.295 603 I C -0.961 175.050 176.117 -0.177 0.000 1.078 603 I CA -1.056 60.147 61.300 -0.162 0.000 1.048 603 I CB 1.944 39.734 38.000 -0.350 0.000 1.239 603 I HN 0.442 nan 8.210 nan 0.000 0.421 604 L N 5.373 126.530 121.223 -0.110 0.000 2.471 604 L HA 0.421 4.761 4.340 -0.000 0.000 0.263 604 L C 0.390 177.199 176.870 -0.102 0.000 0.985 604 L CA -0.046 54.774 54.840 -0.033 0.000 0.868 604 L CB 1.312 43.414 42.059 0.072 0.000 1.203 604 L HN 0.834 nan 8.230 nan 0.000 0.429 605 T N 0.321 114.782 114.554 -0.156 0.000 2.906 605 T HA 0.132 4.482 4.350 -0.000 0.000 0.320 605 T C 0.793 175.462 174.700 -0.052 0.000 1.088 605 T CA -0.128 61.897 62.100 -0.125 0.000 1.120 605 T CB 0.796 69.595 68.868 -0.115 0.000 1.000 605 T HN 0.700 nan 8.240 nan 0.000 0.550 606 K N 1.494 121.876 120.400 -0.031 0.000 2.353 606 K HA 0.163 4.483 4.320 -0.000 0.000 0.195 606 K C 0.112 176.719 176.600 0.011 0.000 1.031 606 K CA -0.183 56.098 56.287 -0.009 0.000 1.079 606 K CB 0.098 32.595 32.500 -0.006 0.000 0.857 606 K HN 0.861 nan 8.250 nan 0.000 0.535 607 N N -1.719 116.997 118.700 0.027 0.000 4.526 607 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 607 N C -0.244 175.349 175.510 0.138 0.000 1.053 607 N CA -0.674 52.425 53.050 0.082 0.000 1.091 607 N CB -0.445 38.078 38.487 0.061 0.000 1.605 607 N HN 0.022 nan 8.380 nan 0.000 0.717 608 W N 1.674 122.931 121.300 -0.071 0.000 2.213 608 W HA -0.418 4.242 4.660 -0.000 0.000 0.350 608 W C 1.227 177.676 176.519 -0.118 0.000 1.467 608 W CA 3.009 60.309 57.345 -0.074 0.000 1.481 608 W CB -0.040 29.374 29.460 -0.076 0.000 1.055 608 W HN 0.809 nan 8.180 nan 0.000 0.473 609 E N -0.343 119.905 120.200 0.080 0.000 2.048 609 E HA -0.334 4.016 4.350 -0.000 0.000 0.202 609 E C 2.066 178.571 176.600 -0.159 0.000 1.021 609 E CA 2.652 59.004 56.400 -0.080 0.000 0.825 609 E CB -0.968 28.724 29.700 -0.014 0.000 0.756 609 E HN 0.506 nan 8.360 nan 0.000 0.454 610 M N 0.180 119.731 119.600 -0.082 0.000 2.175 610 M HA -0.114 4.365 4.480 -0.000 0.000 0.264 610 M C 1.866 178.113 176.300 -0.089 0.000 1.063 610 M CA 1.824 57.080 55.300 -0.072 0.000 1.119 610 M CB -0.182 32.401 32.600 -0.029 0.000 1.377 610 M HN -0.029 nan 8.290 nan 0.000 0.415 611 T N 0.643 115.129 114.554 -0.113 0.000 2.720 611 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 611 T C 1.798 176.394 174.700 -0.174 0.000 1.037 611 T CA 1.736 63.773 62.100 -0.106 0.000 1.144 611 T CB -1.117 67.685 68.868 -0.109 0.000 0.864 611 T HN 0.725 nan 8.240 nan 0.000 0.444 612 G N 0.865 109.379 108.800 -0.477 0.000 2.408 612 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 612 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 612 G C 1.563 176.180 174.900 -0.471 0.000 1.150 612 G CA 0.573 45.209 45.100 -0.773 0.000 0.776 612 G HN 0.427 nan 8.290 nan 0.000 0.542 613 R N -0.824 119.497 120.500 -0.299 0.000 2.115 613 R HA 0.003 4.343 4.340 -0.000 0.000 0.230 613 R C 2.110 178.337 176.300 -0.120 0.000 1.111 613 R CA 0.915 56.898 56.100 -0.196 0.000 0.976 613 R CB -0.363 29.861 30.300 -0.125 0.000 0.870 613 R HN 0.369 nan 8.270 nan 0.000 0.445 614 F N 0.719 120.549 119.950 -0.199 0.000 2.206 614 F HA -0.028 4.498 4.527 -0.000 0.000 0.298 614 F C 1.706 177.374 175.800 -0.220 0.000 1.090 614 F CA 1.240 59.143 58.000 -0.163 0.000 1.323 614 F CB 0.061 38.992 39.000 -0.114 0.000 1.028 614 F HN -0.050 nan 8.300 nan 0.000 0.492 615 I N -0.136 120.366 120.570 -0.115 0.000 2.676 615 I HA -0.193 3.977 4.170 -0.000 0.000 0.259 615 I C 2.264 178.179 176.117 -0.337 0.000 1.194 615 I CA 1.144 62.278 61.300 -0.278 0.000 1.473 615 I CB -0.435 37.422 38.000 -0.238 0.000 1.096 615 I HN 0.292 nan 8.210 nan 0.000 0.443 616 E N 1.636 121.669 120.200 -0.277 0.000 2.014 616 E HA -0.229 4.121 4.350 -0.000 0.000 0.190 616 E C 2.237 178.711 176.600 -0.210 0.000 0.980 616 E CA 0.863 57.135 56.400 -0.214 0.000 0.807 616 E CB 0.073 29.651 29.700 -0.203 0.000 0.770 616 E HN 0.244 nan 8.360 nan 0.000 0.451 617 K N 0.156 120.414 120.400 -0.237 0.000 1.991 617 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 617 K C 1.558 177.999 176.600 -0.264 0.000 1.049 617 K CA 2.091 58.246 56.287 -0.221 0.000 0.932 617 K CB -0.095 32.274 32.500 -0.218 0.000 0.717 617 K HN 0.046 nan 8.250 nan 0.000 0.441 618 N N -0.419 118.003 118.700 -0.463 0.000 2.412 618 N HA 0.138 4.878 4.740 -0.000 0.000 0.184 618 N C 0.987 176.225 175.510 -0.453 0.000 1.101 618 N CA 0.568 53.344 53.050 -0.456 0.000 0.881 618 N CB 0.480 38.532 38.487 -0.725 0.000 0.969 618 N HN 0.259 nan 8.380 nan 0.000 0.459 619 I N -2.409 117.887 120.570 -0.457 0.000 3.882 619 I HA -0.022 4.148 4.170 -0.000 0.000 0.252 619 I C 1.897 177.951 176.117 -0.106 0.000 1.087 619 I CA 0.150 61.227 61.300 -0.372 0.000 1.764 619 I CB -0.581 37.048 38.000 -0.618 0.000 1.620 619 I HN -0.123 nan 8.210 nan 0.000 0.437 620 T N 0.658 115.093 114.554 -0.198 0.000 2.624 620 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 620 T C 1.304 175.996 174.700 -0.015 0.000 1.041 620 T CA 2.090 64.143 62.100 -0.079 0.000 1.159 620 T CB -0.517 68.284 68.868 -0.112 0.000 0.863 620 T HN 0.505 nan 8.240 nan 0.000 0.434 621 G N 0.438 109.208 108.800 -0.051 0.000 3.639 621 G HA2 0.332 4.292 3.960 -0.000 0.000 0.279 621 G HA3 0.332 4.292 3.960 -0.000 0.000 0.279 621 G C 0.709 175.600 174.900 -0.015 0.000 1.312 621 G CA -0.126 44.957 45.100 -0.028 0.000 1.355 621 G HN 0.525 nan 8.290 nan 0.000 0.595 622 K N -1.053 119.364 120.400 0.029 0.000 2.602 622 K HA 0.212 4.532 4.320 -0.000 0.000 0.245 622 K C 0.580 177.164 176.600 -0.027 0.000 1.288 622 K CA 0.068 56.373 56.287 0.029 0.000 0.782 622 K CB 0.676 33.218 32.500 0.071 0.000 1.694 622 K HN -0.010 nan 8.250 nan 0.000 0.384 623 D N -1.160 119.183 120.400 -0.095 0.000 2.680 623 D HA 0.065 4.705 4.640 -0.000 0.000 0.295 623 D C -0.327 175.894 176.300 -0.131 0.000 1.097 623 D CA 0.022 53.910 54.000 -0.186 0.000 0.952 623 D CB 0.083 40.634 40.800 -0.415 0.000 1.491 623 D HN 0.051 nan 8.370 nan 0.000 0.486 624 Y N 1.936 122.246 120.300 0.017 0.000 3.032 624 Y HA -0.077 4.473 4.550 -0.000 0.000 0.344 624 Y C 0.811 176.733 175.900 0.037 0.000 1.273 624 Y CA -0.198 57.925 58.100 0.037 0.000 1.588 624 Y CB 0.036 38.554 38.460 0.097 0.000 1.209 624 Y HN 0.001 nan 8.280 nan 0.000 0.597 625 L N 5.359 126.681 121.223 0.166 0.000 2.417 625 L HA 0.458 4.798 4.340 -0.000 0.000 0.268 625 L C -0.971 176.049 176.870 0.251 0.000 1.158 625 L CA -0.842 54.065 54.840 0.112 0.000 0.819 625 L CB 0.338 42.362 42.059 -0.058 0.000 1.112 625 L HN 0.610 nan 8.230 nan 0.000 0.458 626 Y N 4.417 124.792 120.300 0.125 0.000 2.583 626 Y HA 0.471 5.021 4.550 -0.001 0.000 0.330 626 Y C -1.841 174.160 175.900 0.169 0.000 1.185 626 Y CA -1.076 57.107 58.100 0.138 0.000 1.107 626 Y CB 0.907 39.397 38.460 0.051 0.000 1.344 626 Y HN 0.697 nan 8.280 nan 0.000 0.463 627 Y N 3.356 123.358 120.300 -0.497 0.000 2.588 627 Y HA 0.841 5.391 4.550 -0.000 0.000 0.343 627 Y C -1.779 173.806 175.900 -0.524 0.000 1.065 627 Y CA -1.737 56.160 58.100 -0.337 0.000 1.038 627 Y CB 1.479 39.765 38.460 -0.291 0.000 1.297 627 Y HN 0.545 nan 8.280 nan 0.000 0.467 628 F N 0.218 119.968 119.950 -0.332 0.000 2.546 628 F HA 0.496 5.023 4.527 0.000 0.000 0.320 628 F C -0.282 175.131 175.800 -0.645 0.000 1.076 628 F CA -2.252 55.353 58.000 -0.659 0.000 0.928 628 F CB 1.168 39.609 39.000 -0.931 0.000 1.189 628 F HN 0.723 nan 8.300 nan 0.000 0.465 629 N N 3.493 121.823 118.700 -0.617 0.000 2.182 629 N HA -0.134 4.605 4.740 -0.000 0.000 0.283 629 N C 1.102 176.418 175.510 -0.323 0.000 1.380 629 N CA 0.453 53.092 53.050 -0.684 0.000 0.874 629 N CB 0.266 37.996 38.487 -1.262 0.000 1.190 629 N HN 0.798 nan 8.380 nan 0.000 0.494 630 R N 1.577 122.021 120.500 -0.094 0.000 2.276 630 R HA -0.128 4.212 4.340 -0.000 0.000 0.243 630 R C 1.567 177.896 176.300 0.048 0.000 1.161 630 R CA 1.208 57.319 56.100 0.018 0.000 1.007 630 R CB 0.044 30.330 30.300 -0.024 0.000 0.867 630 R HN 0.421 nan 8.270 nan 0.000 0.472 631 S N -0.832 114.851 115.700 -0.028 0.000 2.501 631 S HA 0.072 4.542 4.470 -0.000 0.000 0.220 631 S C 0.123 174.812 174.600 0.149 0.000 0.997 631 S CA -0.169 58.055 58.200 0.040 0.000 0.919 631 S CB 0.103 63.309 63.200 0.010 0.000 0.778 631 S HN 0.257 nan 8.310 nan 0.000 0.523 632 Y N 2.577 122.892 120.300 0.024 0.000 2.709 632 Y HA -0.076 4.474 4.550 -0.000 0.000 0.348 632 Y C 0.757 176.616 175.900 -0.069 0.000 1.267 632 Y CA -0.292 57.762 58.100 -0.077 0.000 1.486 632 Y CB 0.202 38.489 38.460 -0.289 0.000 1.356 632 Y HN 0.242 nan 8.280 nan 0.000 0.639 633 N N 2.526 121.198 118.700 -0.046 0.000 2.671 633 N HA -0.213 4.526 4.740 -0.000 0.000 0.261 633 N C -1.208 174.364 175.510 0.103 0.000 1.053 633 N CA 1.429 54.424 53.050 -0.092 0.000 0.732 633 N CB -1.000 37.529 38.487 0.070 0.000 0.887 633 N HN 0.695 nan 8.380 nan 0.000 0.546 634 K N -2.294 118.216 120.400 0.183 0.000 3.324 634 K HA 0.102 4.422 4.320 -0.000 0.000 0.384 634 K C -1.182 175.656 176.600 0.397 0.000 1.159 634 K CA -0.770 55.739 56.287 0.370 0.000 0.926 634 K CB 0.128 32.743 32.500 0.193 0.000 1.352 634 K HN 0.012 nan 8.250 nan 0.000 0.433 635 I N 2.134 122.864 120.570 0.267 0.000 2.483 635 I HA 0.126 4.296 4.170 -0.000 0.000 0.291 635 I C 0.920 177.092 176.117 0.093 0.000 1.112 635 I CA -0.200 61.204 61.300 0.174 0.000 1.350 635 I CB 0.694 38.732 38.000 0.063 0.000 1.419 635 I HN 0.675 nan 8.210 nan 0.000 0.523 636 A N 8.935 131.806 122.820 0.085 0.000 2.548 636 A HA 0.144 4.464 4.320 -0.000 0.000 0.247 636 A C -1.416 176.132 177.584 -0.060 0.000 1.067 636 A CA -0.821 51.218 52.037 0.003 0.000 0.757 636 A CB -0.180 18.819 19.000 -0.002 0.000 0.996 636 A HN 0.538 nan 8.150 nan 0.000 0.504 637 P HA -0.178 nan 4.420 nan 0.000 0.215 637 P C 1.769 178.948 177.300 -0.201 0.000 1.157 637 P CA 2.099 65.119 63.100 -0.132 0.000 0.874 637 P CB 0.119 31.735 31.700 -0.140 0.000 0.790 638 G N -0.037 108.505 108.800 -0.429 0.000 2.464 638 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.214 638 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.214 638 G C 0.905 175.706 174.900 -0.166 0.000 1.218 638 G CA 0.911 45.626 45.100 -0.641 0.000 0.794 638 G HN 0.494 nan 8.290 nan 0.000 0.542 639 N N -0.931 117.721 118.700 -0.080 0.000 2.380 639 N HA 0.151 4.890 4.740 -0.000 0.000 0.255 639 N C 0.136 175.672 175.510 0.044 0.000 1.158 639 N CA -0.375 52.730 53.050 0.092 0.000 0.878 639 N CB 0.417 39.020 38.487 0.192 0.000 1.138 639 N HN -0.173 nan 8.380 nan 0.000 0.509 640 K N -0.820 119.585 120.400 0.010 0.000 2.905 640 K HA -0.239 4.081 4.320 -0.000 0.000 0.256 640 K C 0.257 176.891 176.600 0.057 0.000 1.008 640 K CA 0.832 57.133 56.287 0.023 0.000 0.752 640 K CB -2.382 30.128 32.500 0.017 0.000 1.216 640 K HN 0.663 nan 8.250 nan 0.000 0.479 641 A N 0.014 122.874 122.820 0.066 0.000 2.386 641 A HA 0.360 4.680 4.320 -0.000 0.000 0.246 641 A C -0.020 177.670 177.584 0.177 0.000 1.089 641 A CA 0.234 52.326 52.037 0.092 0.000 0.790 641 A CB 0.169 19.213 19.000 0.073 0.000 1.042 641 A HN 0.369 nan 8.150 nan 0.000 0.497 642 Y N 0.844 121.146 120.300 0.003 0.000 2.542 642 Y HA 0.440 4.989 4.550 -0.000 0.000 0.316 642 Y C -1.262 174.636 175.900 -0.002 0.000 1.107 642 Y CA -1.050 57.060 58.100 0.017 0.000 1.233 642 Y CB -0.016 38.447 38.460 0.005 0.000 1.111 642 Y HN 0.440 nan 8.280 nan 0.000 0.613 643 I N 2.764 123.226 120.570 -0.181 0.000 2.352 643 I HA 0.198 4.367 4.170 -0.000 0.000 0.290 643 I C 0.230 176.147 176.117 -0.334 0.000 1.036 643 I CA 0.019 61.143 61.300 -0.293 0.000 1.336 643 I CB 0.807 38.612 38.000 -0.325 0.000 1.407 643 I HN 0.405 nan 8.210 nan 0.000 0.497 644 E N 5.388 125.430 120.200 -0.265 0.000 2.277 644 E HA 0.367 4.717 4.350 -0.000 0.000 0.274 644 E C -1.141 175.485 176.600 0.042 0.000 1.022 644 E CA -0.517 55.776 56.400 -0.180 0.000 0.853 644 E CB 1.911 31.514 29.700 -0.162 0.000 1.086 644 E HN 0.513 nan 8.360 nan 0.000 0.397 645 W N 1.707 122.847 121.300 -0.265 0.000 3.167 645 W HA 0.147 4.807 4.660 -0.000 0.000 0.324 645 W C -1.122 175.271 176.519 -0.210 0.000 1.230 645 W CA -0.692 56.455 57.345 -0.331 0.000 1.184 645 W CB 1.916 30.999 29.460 -0.627 0.000 1.414 645 W HN 0.437 nan 8.180 nan 0.000 0.551 646 T N 1.922 116.398 114.554 -0.130 0.000 2.775 646 T HA 0.090 4.440 4.350 -0.000 0.000 0.287 646 T C -0.430 174.499 174.700 0.381 0.000 0.909 646 T CA -0.062 62.070 62.100 0.053 0.000 1.081 646 T CB 0.612 69.411 68.868 -0.115 0.000 0.891 646 T HN 0.270 nan 8.240 nan 0.000 0.544 647 D N 3.927 124.562 120.400 0.391 0.000 2.485 647 D HA 0.339 4.979 4.640 -0.000 0.000 0.229 647 D C -1.499 174.955 176.300 0.256 0.000 1.101 647 D CA -2.644 51.641 54.000 0.474 0.000 0.906 647 D CB 1.216 42.346 40.800 0.551 0.000 1.019 647 D HN 0.099 nan 8.370 nan 0.000 0.516 648 P HA -0.267 nan 4.420 nan 0.000 0.225 648 P C 1.114 178.475 177.300 0.102 0.000 1.154 648 P CA 1.009 64.183 63.100 0.123 0.000 0.885 648 P CB 0.207 31.971 31.700 0.106 0.000 0.785 649 I N -0.843 119.792 120.570 0.108 0.000 2.110 649 I HA -0.183 3.987 4.170 -0.000 0.000 0.236 649 I C 2.000 178.171 176.117 0.090 0.000 1.068 649 I CA 2.187 63.536 61.300 0.082 0.000 1.333 649 I CB -2.029 36.012 38.000 0.067 0.000 1.054 649 I HN -0.000 nan 8.210 nan 0.000 0.402 650 T N -1.102 113.521 114.554 0.115 0.000 3.541 650 T HA -0.063 4.286 4.350 -0.000 0.000 0.255 650 T C 1.263 176.029 174.700 0.110 0.000 1.158 650 T CA 0.608 62.777 62.100 0.114 0.000 1.000 650 T CB -0.367 68.579 68.868 0.129 0.000 1.008 650 T HN 0.427 nan 8.240 nan 0.000 0.568 651 K N 1.145 121.604 120.400 0.099 0.000 2.409 651 K HA 0.518 4.837 4.320 -0.000 0.000 0.237 651 K C 1.323 177.966 176.600 0.073 0.000 1.083 651 K CA 0.130 56.468 56.287 0.085 0.000 0.914 651 K CB -0.173 32.374 32.500 0.078 0.000 1.300 651 K HN 0.145 nan 8.250 nan 0.000 0.454 652 A N 3.493 126.349 122.820 0.061 0.000 3.076 652 A HA 0.087 4.407 4.320 -0.000 0.000 0.269 652 A C -0.726 176.882 177.584 0.039 0.000 1.916 652 A CA 0.094 52.158 52.037 0.045 0.000 1.492 652 A CB -0.539 18.486 19.000 0.042 0.000 1.000 652 A HN 0.218 nan 8.150 nan 0.000 0.615 653 K N 1.591 122.016 120.400 0.042 0.000 2.248 653 K HA 0.433 4.753 4.320 -0.000 0.000 0.281 653 K C -0.229 176.339 176.600 -0.053 0.000 1.054 653 K CA -0.301 55.999 56.287 0.023 0.000 0.903 653 K CB 1.035 33.586 32.500 0.085 0.000 1.077 653 K HN 0.661 nan 8.250 nan 0.000 0.474 654 I N -1.123 119.401 120.570 -0.077 0.000 3.573 654 I HA 0.048 4.218 4.170 -0.000 0.000 0.333 654 I C -0.383 175.639 176.117 -0.158 0.000 1.348 654 I CA -0.678 60.536 61.300 -0.142 0.000 0.942 654 I CB -0.548 37.392 38.000 -0.099 0.000 2.102 654 I HN 0.344 nan 8.210 nan 0.000 0.736 655 N N 0.829 119.469 118.700 -0.099 0.000 2.818 655 N HA 0.807 5.547 4.740 -0.000 0.000 0.312 655 N C -0.409 175.044 175.510 -0.093 0.000 1.368 655 N CA -0.318 52.710 53.050 -0.037 0.000 0.817 655 N CB 0.166 38.717 38.487 0.106 0.000 1.116 655 N HN 0.057 nan 8.380 nan 0.000 0.519 656 T N -0.837 113.753 114.554 0.059 0.000 3.767 656 T HA 0.284 4.634 4.350 -0.000 0.000 0.360 656 T C -0.710 174.057 174.700 0.112 0.000 1.181 656 T CA -0.530 61.579 62.100 0.016 0.000 1.110 656 T CB 0.824 69.647 68.868 -0.075 0.000 1.201 656 T HN 0.435 nan 8.240 nan 0.000 0.474 657 I N 4.113 124.709 120.570 0.043 0.000 3.468 657 I HA 0.487 4.657 4.170 -0.000 0.000 0.276 657 I C -1.092 175.044 176.117 0.031 0.000 1.182 657 I CA -1.425 59.892 61.300 0.027 0.000 0.881 657 I CB -0.039 37.968 38.000 0.011 0.000 1.609 657 I HN 0.537 nan 8.210 nan 0.000 0.780 703 D N -0.008 120.371 120.400 -0.034 0.000 3.216 703 D HA 0.016 4.656 4.640 -0.000 0.000 0.348 703 D C 0.589 176.886 176.300 -0.005 0.000 1.407 703 D CA -0.485 53.522 54.000 0.012 0.000 0.744 703 D CB -0.707 40.080 40.800 -0.022 0.000 1.264 703 D HN 0.202 nan 8.370 nan 0.000 0.543 704 Y N 1.994 122.193 120.300 -0.168 0.000 2.073 704 Y HA -0.305 4.245 4.550 -0.000 0.000 0.270 704 Y C -0.098 175.599 175.900 -0.338 0.000 1.226 704 Y CA 1.827 59.730 58.100 -0.328 0.000 1.117 704 Y CB -0.417 37.730 38.460 -0.522 0.000 0.939 704 Y HN 0.110 nan 8.280 nan 0.000 0.504 705 Y N 1.974 122.260 120.300 -0.023 0.000 2.585 705 Y HA 0.110 4.660 4.550 -0.000 0.000 0.354 705 Y C 0.515 176.345 175.900 -0.117 0.000 1.024 705 Y CA -0.735 57.299 58.100 -0.110 0.000 1.321 705 Y CB -0.476 38.003 38.460 0.032 0.000 1.151 705 Y HN 0.110 nan 8.280 nan 0.000 0.525 706 N N 2.015 120.660 118.700 -0.093 0.000 2.440 706 N HA -0.098 4.641 4.740 -0.000 0.000 0.265 706 N C 1.277 176.774 175.510 -0.021 0.000 1.239 706 N CA 0.581 53.576 53.050 -0.090 0.000 0.909 706 N CB 1.138 39.508 38.487 -0.196 0.000 1.066 706 N HN 0.757 nan 8.380 nan 0.000 0.474 707 S N 3.610 119.309 115.700 -0.002 0.000 2.404 707 S HA -0.178 4.292 4.470 -0.000 0.000 0.230 707 S C 0.600 175.219 174.600 0.032 0.000 1.046 707 S CA 1.551 59.760 58.200 0.016 0.000 1.135 707 S CB -0.222 62.988 63.200 0.017 0.000 1.056 707 S HN 0.750 nan 8.310 nan 0.000 0.426 708 A N 0.957 123.806 122.820 0.047 0.000 2.412 708 A HA 0.585 4.905 4.320 -0.000 0.000 0.334 708 A C 0.258 177.889 177.584 0.078 0.000 1.419 708 A CA -0.531 51.584 52.037 0.129 0.000 0.930 708 A CB -0.118 18.963 19.000 0.136 0.000 1.149 708 A HN 0.726 nan 8.150 nan 0.000 0.515 709 N N 0.656 119.423 118.700 0.112 0.000 2.113 709 N HA -0.059 4.680 4.740 -0.000 0.000 0.223 709 N C 1.039 176.604 175.510 0.092 0.000 1.310 709 N CA 0.043 53.060 53.050 -0.054 0.000 0.896 709 N CB 0.140 38.533 38.487 -0.157 0.000 1.097 709 N HN 0.866 nan 8.380 nan 0.000 0.507 710 H N 1.522 120.613 119.070 0.035 0.000 2.568 710 H HA -0.044 4.511 4.556 -0.001 0.000 0.281 710 H C 1.701 177.094 175.328 0.108 0.000 1.028 710 H CA 0.637 56.722 56.048 0.061 0.000 1.199 710 H CB -0.378 29.410 29.762 0.043 0.000 1.352 710 H HN 0.512 nan 8.280 nan 0.000 0.605 711 I N -3.187 117.305 120.570 -0.129 0.000 2.731 711 I HA 0.139 4.309 4.170 -0.000 0.000 0.260 711 I C 0.537 176.742 176.117 0.146 0.000 1.138 711 I CA -0.283 60.974 61.300 -0.072 0.000 1.461 711 I CB -0.371 37.585 38.000 -0.074 0.000 1.128 711 I HN -0.219 nan 8.210 nan 0.000 0.438 712 F N 2.668 122.585 119.950 -0.054 0.000 2.514 712 F HA 0.174 4.701 4.527 -0.001 0.000 0.309 712 F C 1.319 177.114 175.800 -0.009 0.000 1.279 712 F CA -0.401 57.587 58.000 -0.019 0.000 1.304 712 F CB -0.092 38.910 39.000 0.005 0.000 1.223 712 F HN -0.089 nan 8.300 nan 0.000 0.563 713 S N 0.284 116.099 115.700 0.191 0.000 2.580 713 S HA 0.104 4.574 4.470 -0.000 0.000 0.274 713 S C 0.831 175.501 174.600 0.117 0.000 1.329 713 S CA -0.754 57.510 58.200 0.105 0.000 1.036 713 S CB 1.338 64.574 63.200 0.060 0.000 0.919 713 S HN 0.451 nan 8.310 nan 0.000 0.515 714 Q N 2.185 122.036 119.800 0.085 0.000 1.998 714 Q HA -0.234 4.106 4.340 -0.000 0.000 0.209 714 Q C 1.970 178.016 176.000 0.077 0.000 1.002 714 Q CA 2.011 57.862 55.803 0.080 0.000 0.858 714 Q CB -0.433 28.349 28.738 0.072 0.000 0.932 714 Q HN 0.860 nan 8.270 nan 0.000 0.416 715 E N 0.319 120.561 120.200 0.070 0.000 2.209 715 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 715 E C 1.677 178.322 176.600 0.075 0.000 0.993 715 E CA 1.175 57.613 56.400 0.062 0.000 0.819 715 E CB 0.052 29.781 29.700 0.048 0.000 0.745 715 E HN 0.132 nan 8.360 nan 0.000 0.477 716 K N 1.564 122.025 120.400 0.102 0.000 1.971 716 K HA -0.238 4.081 4.320 -0.000 0.000 0.221 716 K C 2.032 178.708 176.600 0.127 0.000 1.050 716 K CA 2.731 59.109 56.287 0.152 0.000 0.967 716 K CB -0.274 32.383 32.500 0.262 0.000 0.733 716 K HN 0.151 nan 8.250 nan 0.000 0.445 717 K N -0.001 120.450 120.400 0.085 0.000 2.147 717 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 717 K C 1.984 178.582 176.600 -0.004 0.000 1.049 717 K CA 1.470 57.752 56.287 -0.007 0.000 0.936 717 K CB -0.284 32.184 32.500 -0.053 0.000 0.722 717 K HN 0.064 nan 8.250 nan 0.000 0.446 718 R N 1.141 121.657 120.500 0.026 0.000 2.386 718 R HA 0.000 4.340 4.340 -0.000 0.000 0.216 718 R C 1.253 177.571 176.300 0.029 0.000 1.119 718 R CA 0.586 56.692 56.100 0.009 0.000 1.158 718 R CB 0.105 30.418 30.300 0.021 0.000 1.057 718 R HN 0.342 nan 8.270 nan 0.000 0.489 719 K N -0.885 119.562 120.400 0.077 0.000 3.105 719 K HA 0.008 4.328 4.320 -0.000 0.000 0.209 719 K C 1.658 178.425 176.600 0.278 0.000 1.828 719 K CA 0.393 56.767 56.287 0.144 0.000 1.382 719 K CB -0.286 32.275 32.500 0.102 0.000 2.153 719 K HN 0.139 nan 8.250 nan 0.000 0.588 720 I N 1.102 121.830 120.570 0.264 0.000 2.335 720 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 720 I C 1.973 178.243 176.117 0.256 0.000 1.129 720 I CA 1.977 63.508 61.300 0.386 0.000 1.402 720 I CB -0.614 37.553 38.000 0.279 0.000 1.069 720 I HN 0.190 nan 8.210 nan 0.000 0.424 721 S N 2.688 118.422 115.700 0.056 0.000 2.359 721 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 721 S C 2.011 176.662 174.600 0.085 0.000 1.035 721 S CA 1.677 59.806 58.200 -0.118 0.000 1.018 721 S CB -1.358 61.632 63.200 -0.349 0.000 0.876 721 S HN 0.622 nan 8.310 nan 0.000 0.448 722 I N 0.700 121.375 120.570 0.175 0.000 2.462 722 I HA -0.194 3.976 4.170 -0.000 0.000 0.259 722 I C 2.283 178.450 176.117 0.083 0.000 1.156 722 I CA 1.754 63.158 61.300 0.174 0.000 1.417 722 I CB -0.530 37.614 38.000 0.240 0.000 1.088 722 I HN 0.322 nan 8.210 nan 0.000 0.442 723 F N 1.773 121.606 119.950 -0.195 0.000 2.374 723 F HA 0.052 4.578 4.527 -0.001 0.000 0.291 723 F C 2.458 178.092 175.800 -0.277 0.000 1.084 723 F CA 0.696 58.392 58.000 -0.507 0.000 1.413 723 F CB -0.310 38.060 39.000 -1.051 0.000 1.099 723 F HN -0.196 nan 8.300 nan 0.000 0.534 724 R N 1.063 121.275 120.500 -0.480 0.000 2.113 724 R HA -0.143 4.197 4.340 -0.000 0.000 0.244 724 R C 2.514 178.600 176.300 -0.356 0.000 1.142 724 R CA 1.415 57.202 56.100 -0.521 0.000 0.953 724 R CB -2.159 27.988 30.300 -0.255 0.000 0.860 724 R HN 0.471 nan 8.270 nan 0.000 0.438 725 G N 1.698 110.411 108.800 -0.146 0.000 2.422 725 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.218 725 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.218 725 G C 0.923 175.750 174.900 -0.122 0.000 1.146 725 G CA 0.102 45.116 45.100 -0.143 0.000 0.769 725 G HN 0.274 nan 8.290 nan 0.000 0.547 726 I N 1.245 121.750 120.570 -0.108 0.000 2.624 726 I HA 0.079 4.249 4.170 -0.000 0.000 0.307 726 I C 1.059 177.122 176.117 -0.090 0.000 1.191 726 I CA 0.504 61.830 61.300 0.042 0.000 1.708 726 I CB 0.299 38.198 38.000 -0.168 0.000 1.521 726 I HN 0.315 nan 8.210 nan 0.000 0.805 727 Q N 4.036 123.877 119.800 0.068 0.000 1.897 727 Q HA 0.212 4.552 4.340 -0.000 0.000 0.200 727 Q C 0.497 176.471 176.000 -0.043 0.000 0.677 727 Q CA -0.044 55.722 55.803 -0.062 0.000 0.808 727 Q CB 0.572 29.187 28.738 -0.206 0.000 1.229 727 Q HN 0.633 nan 8.270 nan 0.000 0.421 728 A N 0.744 123.392 122.820 -0.287 0.000 3.126 728 A HA 0.441 4.761 4.320 -0.000 0.000 0.268 728 A C -0.751 176.474 177.584 -0.599 0.000 1.605 728 A CA -0.232 51.604 52.037 -0.336 0.000 1.305 728 A CB -0.580 18.246 19.000 -0.289 0.000 1.160 728 A HN 0.494 nan 8.150 nan 0.000 0.609 729 Y N -0.753 119.534 120.300 -0.022 0.000 2.524 729 Y HA 0.189 4.739 4.550 -0.000 0.000 0.276 729 Y C 1.768 177.665 175.900 -0.006 0.000 1.155 729 Y CA 0.316 58.407 58.100 -0.016 0.000 1.165 729 Y CB 0.447 38.896 38.460 -0.019 0.000 1.306 729 Y HN 0.611 nan 8.280 nan 0.000 0.522 730 N N -0.337 118.457 118.700 0.157 0.000 3.251 730 N HA 0.081 4.821 4.740 -0.000 0.000 0.227 730 N C -0.039 175.489 175.510 0.029 0.000 1.084 730 N CA 0.856 53.944 53.050 0.063 0.000 1.167 730 N CB 0.699 39.245 38.487 0.098 0.000 1.548 730 N HN 0.221 nan 8.380 nan 0.000 0.592 731 E N 0.314 120.540 120.200 0.044 0.000 3.365 731 E HA -0.303 4.047 4.350 -0.000 0.000 0.286 731 E C 0.262 176.875 176.600 0.022 0.000 1.466 731 E CA 1.459 57.879 56.400 0.034 0.000 1.995 731 E CB -1.445 28.273 29.700 0.031 0.000 1.981 731 E HN 0.342 nan 8.360 nan 0.000 0.495 732 I N 1.622 122.207 120.570 0.024 0.000 3.444 732 I HA -0.010 4.160 4.170 -0.000 0.000 0.287 732 I C 1.909 178.023 176.117 -0.005 0.000 1.302 732 I CA 0.692 62.005 61.300 0.021 0.000 1.368 732 I CB -0.745 37.280 38.000 0.042 0.000 1.048 732 I HN 0.326 nan 8.210 nan 0.000 0.487 733 E N 1.567 121.747 120.200 -0.033 0.000 4.145 733 E HA -0.049 4.301 4.350 -0.000 0.000 0.483 733 E C 0.626 177.140 176.600 -0.144 0.000 0.739 733 E CA -0.335 55.977 56.400 -0.147 0.000 2.968 733 E CB 0.325 29.921 29.700 -0.174 0.000 2.129 733 E HN 0.134 nan 8.360 nan 0.000 0.614 734 N N -0.552 118.031 118.700 -0.195 0.000 2.741 734 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 734 N C 0.029 175.468 175.510 -0.118 0.000 1.115 734 N CA 0.780 53.755 53.050 -0.124 0.000 0.724 734 N CB -1.271 37.185 38.487 -0.051 0.000 1.090 734 N HN 0.206 nan 8.380 nan 0.000 0.558 735 V N 0.913 120.724 119.914 -0.171 0.000 3.415 735 V HA 0.142 4.262 4.120 -0.000 0.000 0.325 735 V C 1.889 177.920 176.094 -0.104 0.000 1.313 735 V CA 0.150 62.382 62.300 -0.115 0.000 1.228 735 V CB -0.132 31.634 31.823 -0.094 0.000 1.131 735 V HN 0.285 nan 8.190 nan 0.000 0.433 736 L N -0.219 120.936 121.223 -0.114 0.000 1.995 736 L HA 0.106 4.446 4.340 -0.000 0.000 0.206 736 L C 1.843 178.691 176.870 -0.036 0.000 1.098 736 L CA 0.959 55.758 54.840 -0.068 0.000 0.762 736 L CB -0.593 41.427 42.059 -0.066 0.000 0.900 736 L HN 0.061 nan 8.230 nan 0.000 0.441 737 K N 0.337 120.719 120.400 -0.030 0.000 2.665 737 K HA 0.067 4.387 4.320 -0.000 0.000 0.214 737 K C 1.087 177.674 176.600 -0.021 0.000 1.032 737 K CA 0.072 56.349 56.287 -0.017 0.000 1.198 737 K CB 0.390 32.885 32.500 -0.010 0.000 0.941 737 K HN 0.226 nan 8.250 nan 0.000 0.491 738 S N 0.838 116.519 115.700 -0.032 0.000 2.661 738 S HA 0.106 4.576 4.470 -0.000 0.000 0.162 738 S C 0.621 175.205 174.600 -0.027 0.000 0.788 738 S CA 0.316 58.499 58.200 -0.029 0.000 1.003 738 S CB 0.363 63.539 63.200 -0.039 0.000 0.713 738 S HN 0.016 nan 8.310 nan 0.000 0.519 739 K N 2.197 122.577 120.400 -0.034 0.000 2.598 739 K HA 0.292 4.612 4.320 -0.000 0.000 0.226 739 K C -0.784 175.791 176.600 -0.042 0.000 1.156 739 K CA -0.147 56.120 56.287 -0.035 0.000 1.122 739 K CB 0.159 32.636 32.500 -0.039 0.000 1.739 739 K HN 0.509 nan 8.250 nan 0.000 0.472 740 Q N 0.910 120.690 119.800 -0.034 0.000 2.410 740 Q HA -0.211 4.129 4.340 -0.000 0.000 0.369 740 Q C -1.054 174.918 176.000 -0.046 0.000 1.342 740 Q CA 0.677 56.460 55.803 -0.033 0.000 1.133 740 Q CB -1.196 27.525 28.738 -0.029 0.000 1.288 740 Q HN 0.512 nan 8.270 nan 0.000 0.320 741 I N 1.839 122.384 120.570 -0.042 0.000 2.339 741 I HA 0.543 4.713 4.170 -0.000 0.000 0.290 741 I C 1.022 177.142 176.117 0.005 0.000 0.994 741 I CA -0.587 60.685 61.300 -0.047 0.000 1.191 741 I CB 1.304 39.269 38.000 -0.058 0.000 1.343 741 I HN 0.555 nan 8.210 nan 0.000 0.458 742 A N 8.151 130.976 122.820 0.009 0.000 2.454 742 A HA 0.145 4.465 4.320 -0.000 0.000 0.256 742 A C -1.903 175.726 177.584 0.075 0.000 1.132 742 A CA -0.545 51.513 52.037 0.035 0.000 0.810 742 A CB -0.710 18.308 19.000 0.029 0.000 1.083 742 A HN 0.596 nan 8.150 nan 0.000 0.516 743 P HA 0.035 nan 4.420 nan 0.000 0.286 743 P C 0.244 177.615 177.300 0.118 0.000 1.577 743 P CA 0.679 63.833 63.100 0.090 0.000 0.805 743 P CB 0.230 31.965 31.700 0.060 0.000 1.706 744 E N -1.474 118.825 120.200 0.165 0.000 2.406 744 E HA 0.070 4.420 4.350 -0.000 0.000 0.200 744 E C 1.460 178.243 176.600 0.304 0.000 1.034 744 E CA 0.553 57.067 56.400 0.191 0.000 1.057 744 E CB -0.836 28.982 29.700 0.197 0.000 1.751 744 E HN 0.122 nan 8.360 nan 0.000 0.525 745 Y N 2.408 122.795 120.300 0.145 0.000 2.241 745 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 745 Y C 2.410 178.560 175.900 0.416 0.000 1.166 745 Y CA 1.534 59.796 58.100 0.269 0.000 1.203 745 Y CB -0.246 38.328 38.460 0.190 0.000 0.977 745 Y HN 0.082 nan 8.280 nan 0.000 0.529 746 K N 0.207 120.848 120.400 0.402 0.000 1.975 746 K HA -0.211 4.109 4.320 -0.000 0.000 0.217 746 K C 2.113 178.907 176.600 0.324 0.000 1.037 746 K CA 1.162 57.615 56.287 0.276 0.000 0.971 746 K CB -0.569 32.022 32.500 0.151 0.000 0.749 746 K HN 0.122 nan 8.250 nan 0.000 0.444 747 N N 0.225 119.063 118.700 0.229 0.000 2.242 747 N HA -0.255 4.485 4.740 -0.000 0.000 0.191 747 N C 1.782 177.450 175.510 0.263 0.000 1.005 747 N CA 1.406 54.575 53.050 0.197 0.000 0.877 747 N CB -0.265 38.299 38.487 0.128 0.000 0.983 747 N HN 0.351 nan 8.380 nan 0.000 0.439 748 Y N 0.678 121.077 120.300 0.166 0.000 2.097 748 Y HA -0.209 4.341 4.550 -0.001 0.000 0.282 748 Y C 1.830 177.772 175.900 0.070 0.000 1.152 748 Y CA 1.754 59.902 58.100 0.081 0.000 1.136 748 Y CB -1.014 37.418 38.460 -0.048 0.000 0.975 748 Y HN -0.021 nan 8.280 nan 0.000 0.498 749 F N 0.470 120.363 119.950 -0.095 0.000 2.186 749 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 749 F C 2.192 177.910 175.800 -0.137 0.000 1.090 749 F CA 1.488 59.348 58.000 -0.234 0.000 1.307 749 F CB -0.846 38.075 39.000 -0.132 0.000 1.019 749 F HN 0.092 nan 8.300 nan 0.000 0.489 750 Q N -1.320 118.591 119.800 0.185 0.000 2.452 750 Q HA -0.131 4.209 4.340 -0.000 0.000 0.214 750 Q C 0.589 176.676 176.000 0.144 0.000 0.966 750 Q CA 0.427 56.306 55.803 0.127 0.000 0.964 750 Q CB -0.172 28.645 28.738 0.131 0.000 0.992 750 Q HN 0.552 nan 8.270 nan 0.000 0.517 751 Y N -1.122 119.131 120.300 -0.080 0.000 2.731 751 Y HA 0.131 4.681 4.550 -0.000 0.000 0.269 751 Y C 1.356 177.138 175.900 -0.198 0.000 1.156 751 Y CA -0.062 57.977 58.100 -0.101 0.000 1.191 751 Y CB 0.065 38.492 38.460 -0.055 0.000 1.382 751 Y HN -0.039 nan 8.280 nan 0.000 0.477 752 L N 1.159 122.145 121.223 -0.395 0.000 2.012 752 L HA -0.216 4.123 4.340 -0.000 0.000 0.210 752 L C 2.575 179.217 176.870 -0.381 0.000 1.073 752 L CA 1.976 56.498 54.840 -0.530 0.000 0.748 752 L CB -0.563 41.083 42.059 -0.689 0.000 0.891 752 L HN 0.102 nan 8.230 nan 0.000 0.431 753 K N 1.060 121.305 120.400 -0.259 0.000 2.057 753 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 753 K C 1.739 178.251 176.600 -0.147 0.000 1.049 753 K CA 1.740 57.933 56.287 -0.156 0.000 0.931 753 K CB -0.068 32.398 32.500 -0.056 0.000 0.714 753 K HN 0.449 nan 8.250 nan 0.000 0.440 754 E N -0.122 119.984 120.200 -0.158 0.000 2.208 754 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 754 E C 2.309 178.770 176.600 -0.231 0.000 0.988 754 E CA 0.440 56.756 56.400 -0.141 0.000 0.828 754 E CB 0.083 29.744 29.700 -0.065 0.000 0.763 754 E HN 0.246 nan 8.360 nan 0.000 0.478 755 R N 0.828 121.101 120.500 -0.380 0.000 2.052 755 R HA -0.007 4.333 4.340 -0.000 0.000 0.224 755 R C 2.437 178.568 176.300 -0.281 0.000 1.165 755 R CA 0.710 56.570 56.100 -0.401 0.000 0.939 755 R CB -0.311 29.650 30.300 -0.565 0.000 0.834 755 R HN 0.072 nan 8.270 nan 0.000 0.435 756 I N 0.945 121.337 120.570 -0.297 0.000 2.210 756 I HA -0.442 3.728 4.170 -0.000 0.000 0.249 756 I C 2.066 178.066 176.117 -0.195 0.000 1.047 756 I CA 1.955 63.094 61.300 -0.269 0.000 1.323 756 I CB -0.702 37.156 38.000 -0.237 0.000 1.017 756 I HN 0.396 nan 8.210 nan 0.000 0.427 757 T N 1.038 115.502 114.554 -0.149 0.000 2.502 757 T HA -0.216 4.133 4.350 -0.000 0.000 0.258 757 T C 1.607 176.257 174.700 -0.082 0.000 1.146 757 T CA 1.878 63.917 62.100 -0.100 0.000 1.208 757 T CB -0.593 68.224 68.868 -0.084 0.000 0.864 757 T HN 0.381 nan 8.240 nan 0.000 0.402 758 N N 1.353 120.006 118.700 -0.078 0.000 2.322 758 N HA -0.174 4.566 4.740 -0.000 0.000 0.189 758 N C 1.928 177.407 175.510 -0.051 0.000 1.012 758 N CA 1.024 54.044 53.050 -0.050 0.000 0.880 758 N CB -0.372 38.087 38.487 -0.045 0.000 0.967 758 N HN 0.606 nan 8.380 nan 0.000 0.439 759 Q N 1.144 120.887 119.800 -0.095 0.000 2.311 759 Q HA -0.050 4.289 4.340 -0.000 0.000 0.203 759 Q C 1.790 177.749 176.000 -0.068 0.000 0.954 759 Q CA 0.870 56.608 55.803 -0.109 0.000 0.885 759 Q CB 0.339 28.933 28.738 -0.240 0.000 0.963 759 Q HN 0.343 nan 8.270 nan 0.000 0.471 760 V N -2.614 117.265 119.914 -0.058 0.000 3.307 760 V HA 0.041 4.161 4.120 -0.000 0.000 0.253 760 V C 1.814 177.910 176.094 0.003 0.000 1.149 760 V CA 1.064 63.364 62.300 0.001 0.000 1.112 760 V CB 0.073 31.899 31.823 0.005 0.000 0.777 760 V HN 0.282 nan 8.190 nan 0.000 0.464 761 Q N -0.249 119.545 119.800 -0.009 0.000 2.376 761 Q HA 0.070 4.410 4.340 -0.000 0.000 0.206 761 Q C 2.011 178.010 176.000 -0.002 0.000 0.921 761 Q CA 0.801 56.604 55.803 0.000 0.000 0.911 761 Q CB 0.137 28.880 28.738 0.008 0.000 1.032 761 Q HN 0.608 nan 8.270 nan 0.000 0.510 762 L N 1.129 122.353 121.223 0.002 0.000 2.129 762 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 762 L C 1.767 178.621 176.870 -0.026 0.000 1.087 762 L CA 1.704 56.569 54.840 0.042 0.000 0.757 762 L CB -0.251 41.838 42.059 0.050 0.000 0.896 762 L HN 0.475 nan 8.230 nan 0.000 0.434 763 L N -3.913 117.186 121.223 -0.207 0.000 2.354 763 L HA 0.143 4.483 4.340 -0.000 0.000 0.212 763 L C 1.865 178.453 176.870 -0.470 0.000 1.091 763 L CA 0.950 55.407 54.840 -0.638 0.000 0.828 763 L CB -1.010 40.871 42.059 -0.297 0.000 0.973 763 L HN 0.010 nan 8.230 nan 0.000 0.461 764 L N 1.099 122.232 121.223 -0.150 0.000 2.675 764 L HA 0.062 4.401 4.340 -0.000 0.000 0.239 764 L C 1.226 178.111 176.870 0.025 0.000 1.151 764 L CA 0.818 55.636 54.840 -0.035 0.000 0.905 764 L CB -0.594 41.473 42.059 0.014 0.000 1.057 764 L HN 0.582 nan 8.230 nan 0.000 0.435 765 T N -6.646 107.952 114.554 0.073 0.000 3.129 765 T HA 0.131 4.481 4.350 -0.000 0.000 0.267 765 T C 1.075 175.981 174.700 0.344 0.000 1.018 765 T CA -0.206 62.009 62.100 0.191 0.000 0.903 765 T CB -0.161 68.822 68.868 0.191 0.000 1.067 765 T HN 0.412 nan 8.240 nan 0.000 0.549 766 H N -0.403 118.687 119.070 0.033 0.000 2.800 766 H HA 0.284 4.839 4.556 -0.001 0.000 0.257 766 H C 0.748 176.093 175.328 0.029 0.000 0.967 766 H CA -0.705 55.361 56.048 0.030 0.000 1.192 766 H CB 0.504 30.286 29.762 0.034 0.000 1.441 766 H HN 0.223 nan 8.280 nan 0.000 0.461 775 L N 1.492 122.745 121.223 0.050 0.000 3.414 775 L HA 0.553 4.892 4.340 -0.000 0.000 0.172 775 L C -0.264 176.650 176.870 0.075 0.000 1.268 775 L CA 0.120 54.996 54.840 0.060 0.000 0.871 775 L CB -0.033 42.067 42.059 0.068 0.000 1.470 775 L HN 0.519 nan 8.230 nan 0.000 0.600 776 L N -1.345 119.941 121.223 0.105 0.000 2.493 776 L HA 0.240 4.580 4.340 -0.000 0.000 0.265 776 L C -1.336 175.656 176.870 0.204 0.000 0.954 776 L CA -0.349 54.564 54.840 0.122 0.000 0.844 776 L CB 2.857 44.968 42.059 0.086 0.000 1.302 776 L HN 0.158 nan 8.230 nan 0.000 0.405 777 Y N 1.759 122.074 120.300 0.025 0.000 2.742 777 Y HA 0.228 4.778 4.550 -0.000 0.000 0.248 777 Y C 0.812 176.726 175.900 0.023 0.000 1.132 777 Y CA -0.372 57.739 58.100 0.018 0.000 1.142 777 Y CB 0.494 38.943 38.460 -0.017 0.000 1.222 777 Y HN 0.555 nan 8.280 nan 0.000 0.575 778 K N -0.030 120.351 120.400 -0.032 0.000 2.380 778 K HA 0.265 4.585 4.320 -0.000 0.000 0.198 778 K C 0.309 176.863 176.600 -0.076 0.000 1.070 778 K CA 0.672 56.922 56.287 -0.062 0.000 1.040 778 K CB 0.465 32.964 32.500 -0.002 0.000 0.903 778 K HN 0.330 nan 8.250 nan 0.000 0.549 779 Q N 0.941 120.705 119.800 -0.059 0.000 2.241 779 Q HA 0.362 4.702 4.340 -0.000 0.000 0.296 779 Q C -1.091 174.881 176.000 -0.047 0.000 0.889 779 Q CA -0.143 55.635 55.803 -0.042 0.000 1.089 779 Q CB 0.644 29.377 28.738 -0.007 0.000 1.195 779 Q HN 0.093 nan 8.270 nan 0.000 0.451 780 L N 0.682 121.840 121.223 -0.108 0.000 2.482 780 L HA 0.521 4.861 4.340 -0.000 0.000 0.263 780 L C -0.977 175.833 176.870 -0.101 0.000 0.957 780 L CA -0.837 53.965 54.840 -0.063 0.000 0.836 780 L CB 2.146 44.247 42.059 0.071 0.000 1.324 780 L HN 0.067 nan 8.230 nan 0.000 0.406 781 N N 2.395 121.025 118.700 -0.118 0.000 2.454 781 N HA 0.441 5.180 4.740 -0.000 0.000 0.291 781 N C -2.047 173.370 175.510 -0.155 0.000 1.079 781 N CA -0.318 52.696 53.050 -0.059 0.000 0.893 781 N CB 1.656 40.091 38.487 -0.087 0.000 1.512 781 N HN 0.336 nan 8.380 nan 0.000 0.497 782 F N 2.031 121.972 119.950 -0.015 0.000 2.434 782 F HA 0.386 4.912 4.527 -0.001 0.000 0.367 782 F C 1.030 176.851 175.800 0.034 0.000 1.093 782 F CA -0.474 57.545 58.000 0.032 0.000 1.085 782 F CB 1.951 40.993 39.000 0.069 0.000 1.322 782 F HN 0.347 nan 8.300 nan 0.000 0.452 783 T N 0.096 114.734 114.554 0.139 0.000 3.058 783 T HA 0.165 4.515 4.350 -0.000 0.000 0.278 783 T C 0.056 174.804 174.700 0.080 0.000 0.974 783 T CA -0.043 62.117 62.100 0.101 0.000 0.893 783 T CB 0.333 69.236 68.868 0.057 0.000 1.138 783 T HN 0.384 nan 8.240 nan 0.000 0.529 784 E N 0.947 121.195 120.200 0.079 0.000 2.447 784 E HA 0.525 4.875 4.350 -0.000 0.000 0.258 784 E C -0.896 175.757 176.600 0.088 0.000 0.916 784 E CA -1.233 55.206 56.400 0.064 0.000 0.846 784 E CB -0.308 29.412 29.700 0.034 0.000 1.517 784 E HN -0.126 nan 8.360 nan 0.000 0.418 785 N N 0.873 119.618 118.700 0.075 0.000 2.167 785 N HA -0.078 4.662 4.740 -0.000 0.000 0.258 785 N C -0.141 175.442 175.510 0.122 0.000 1.241 785 N CA 0.466 53.570 53.050 0.089 0.000 0.829 785 N CB 0.123 38.654 38.487 0.073 0.000 1.072 785 N HN 0.456 nan 8.380 nan 0.000 0.466 786 E N -0.027 120.259 120.200 0.145 0.000 2.405 786 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 786 E C 0.607 177.310 176.600 0.171 0.000 1.149 786 E CA 0.265 56.785 56.400 0.201 0.000 0.933 786 E CB 0.064 29.863 29.700 0.166 0.000 1.028 786 E HN 0.546 nan 8.360 nan 0.000 0.487 787 T N -0.863 113.790 114.554 0.164 0.000 3.019 787 T HA -0.063 4.287 4.350 -0.000 0.000 0.247 787 T C 1.325 176.144 174.700 0.197 0.000 0.992 787 T CA 0.467 62.702 62.100 0.225 0.000 1.036 787 T CB 0.160 69.132 68.868 0.173 0.000 1.063 787 T HN 0.096 nan 8.240 nan 0.000 0.476 788 D N 1.698 122.158 120.400 0.100 0.000 2.088 788 D HA -0.094 4.546 4.640 -0.000 0.000 0.196 788 D C 1.783 178.083 176.300 -0.001 0.000 0.983 788 D CA 1.358 55.381 54.000 0.038 0.000 0.846 788 D CB -0.454 40.347 40.800 0.003 0.000 0.992 788 D HN 0.306 nan 8.370 nan 0.000 0.448 789 N N -0.850 117.791 118.700 -0.098 0.000 2.635 789 N HA -0.099 4.641 4.740 -0.000 0.000 0.191 789 N C 1.251 176.680 175.510 -0.135 0.000 1.155 789 N CA 0.236 53.131 53.050 -0.257 0.000 0.927 789 N CB -0.521 37.565 38.487 -0.669 0.000 0.976 789 N HN 0.328 nan 8.380 nan 0.000 0.448 790 F N 1.065 120.919 119.950 -0.160 0.000 2.146 790 F HA -0.148 4.378 4.527 -0.001 0.000 0.298 790 F C 1.899 177.647 175.800 -0.086 0.000 1.096 790 F CA 0.761 58.683 58.000 -0.131 0.000 1.275 790 F CB 0.107 39.094 39.000 -0.023 0.000 1.008 790 F HN 0.303 nan 8.300 nan 0.000 0.480 791 E N -0.204 119.988 120.200 -0.014 0.000 2.515 791 E HA -0.093 4.257 4.350 -0.000 0.000 0.201 791 E C 1.504 178.045 176.600 -0.099 0.000 1.071 791 E CA 0.711 57.026 56.400 -0.140 0.000 0.880 791 E CB -0.187 29.446 29.700 -0.111 0.000 0.828 791 E HN 0.324 nan 8.360 nan 0.000 0.540 792 V N 0.197 120.079 119.914 -0.054 0.000 3.125 792 V HA -0.071 4.048 4.120 -0.000 0.000 0.249 792 V C 1.627 177.720 176.094 -0.002 0.000 1.113 792 V CA 0.647 62.912 62.300 -0.059 0.000 1.106 792 V CB -0.428 31.332 31.823 -0.104 0.000 0.768 792 V HN 0.275 nan 8.190 nan 0.000 0.468 793 F N 1.976 121.871 119.950 -0.092 0.000 2.060 793 F HA -0.155 4.372 4.527 -0.001 0.000 0.295 793 F C 2.310 178.088 175.800 -0.037 0.000 1.120 793 F CA 1.858 59.833 58.000 -0.042 0.000 1.205 793 F CB -0.576 38.370 39.000 -0.091 0.000 0.986 793 F HN 0.099 nan 8.300 nan 0.000 0.470 794 Q N 0.932 120.442 119.800 -0.484 0.000 2.325 794 Q HA -0.221 4.119 4.340 -0.000 0.000 0.211 794 Q C 1.827 177.596 176.000 -0.386 0.000 0.988 794 Q CA 1.766 57.240 55.803 -0.549 0.000 0.887 794 Q CB -0.493 28.044 28.738 -0.336 0.000 0.915 794 Q HN 0.487 nan 8.270 nan 0.000 0.440 795 K N -0.196 120.044 120.400 -0.268 0.000 2.442 795 K HA -0.058 4.262 4.320 -0.000 0.000 0.198 795 K C -0.016 176.485 176.600 -0.165 0.000 1.044 795 K CA 0.297 56.482 56.287 -0.171 0.000 0.948 795 K CB 0.129 32.563 32.500 -0.109 0.000 0.762 795 K HN 0.182 nan 8.250 nan 0.000 0.472 796 I N 2.756 123.179 120.570 -0.245 0.000 2.268 796 I HA 0.005 4.175 4.170 -0.000 0.000 0.298 796 I C 1.007 177.028 176.117 -0.159 0.000 1.185 796 I CA 0.732 61.931 61.300 -0.168 0.000 1.548 796 I CB -0.934 36.986 38.000 -0.133 0.000 1.492 796 I HN 0.153 nan 8.210 nan 0.000 0.711 797 I N -1.156 119.352 120.570 -0.105 0.000 4.916 797 I HA 0.395 4.564 4.170 -0.000 0.000 0.335 797 I C 0.095 176.192 176.117 -0.033 0.000 1.274 797 I CA 0.004 61.267 61.300 -0.063 0.000 1.365 797 I CB 0.760 38.713 38.000 -0.078 0.000 1.395 797 I HN 0.092 nan 8.210 nan 0.000 0.485 798 D N 0.000 120.379 120.400 -0.035 0.000 6.856 798 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 798 D CA 0.000 53.988 54.000 -0.021 0.000 0.868 798 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 798 D HN 0.000 nan 8.370 nan 0.000 0.683