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 1pk0_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 INTIPTSAEF XXXXXXXXXX XXXXXXXXXX XXXXXXXXXS DATA SEQUENCE VKKIAGYLSD YYNSANHIFS QEKKRKISIF RGIQAYNEIE NVLKSKQIAP DATA SEQUENCE EYKNYFQYLK ERITNQVQLL LTHQKXXXXF 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 0.000 176.315 176.300 0.025 0.000 2.045 294 D CA 0.000 54.014 54.000 0.024 0.000 0.868 294 D CB 0.000 40.808 40.800 0.013 0.000 0.688 295 V N 0.702 120.637 119.914 0.036 0.000 2.630 295 V HA 0.576 4.698 4.120 0.003 0.000 0.305 295 V C 0.048 176.160 176.094 0.029 0.000 1.046 295 V CA -0.617 61.697 62.300 0.023 0.000 0.934 295 V CB 1.533 33.368 31.823 0.019 0.000 1.003 295 V HN 0.146 nan 8.190 nan 0.000 0.451 296 L N 5.326 126.564 121.223 0.025 0.000 2.464 296 L HA 0.472 4.814 4.340 0.003 0.000 0.264 296 L C 0.240 177.147 176.870 0.061 0.000 1.199 296 L CA -0.170 54.697 54.840 0.045 0.000 0.818 296 L CB 0.436 42.527 42.059 0.053 0.000 1.102 296 L HN 0.682 nan 8.230 nan 0.000 0.473 297 K N 0.315 120.762 120.400 0.078 0.000 2.477 297 K HA 0.537 4.859 4.320 0.003 0.000 0.255 297 K C 0.055 176.733 176.600 0.130 0.000 0.952 297 K CA -0.328 56.018 56.287 0.099 0.000 0.826 297 K CB 2.137 34.680 32.500 0.071 0.000 1.331 297 K HN 0.781 nan 8.250 nan 0.000 0.437 298 G N 1.767 110.674 108.800 0.179 0.000 2.586 298 G HA2 -0.378 3.584 3.960 0.003 0.000 0.308 298 G HA3 -0.378 3.584 3.960 0.003 0.000 0.308 298 G C 0.832 175.874 174.900 0.235 0.000 1.317 298 G CA 0.828 46.041 45.100 0.189 0.000 0.922 298 G HN 0.793 nan 8.290 nan 0.000 0.551 299 E N -0.457 119.848 120.200 0.175 0.000 2.571 299 E HA -0.319 4.033 4.350 0.003 0.000 0.249 299 E C 2.404 179.075 176.600 0.118 0.000 1.061 299 E CA 2.750 59.231 56.400 0.135 0.000 1.264 299 E CB -0.578 29.165 29.700 0.071 0.000 1.145 299 E HN 0.681 nan 8.360 nan 0.000 0.484 300 K N -0.838 119.618 120.400 0.093 0.000 2.074 300 K HA -0.160 4.162 4.320 0.003 0.000 0.209 300 K C 2.129 178.778 176.600 0.082 0.000 1.048 300 K CA 1.580 57.908 56.287 0.069 0.000 0.926 300 K CB -0.299 32.235 32.500 0.057 0.000 0.713 300 K HN 0.286 nan 8.250 nan 0.000 0.444 301 A N 1.206 124.110 122.820 0.139 0.000 1.872 301 A HA -0.126 4.196 4.320 0.003 0.000 0.214 301 A C 2.111 179.795 177.584 0.166 0.000 1.187 301 A CA 1.103 53.247 52.037 0.179 0.000 0.614 301 A CB -0.574 18.576 19.000 0.249 0.000 0.826 301 A HN 0.298 nan 8.150 nan 0.000 0.442 302 L N -0.094 121.264 121.223 0.225 0.000 2.081 302 L HA -0.197 4.145 4.340 0.003 0.000 0.212 302 L C 2.215 178.981 176.870 -0.173 0.000 1.080 302 L CA 2.505 57.327 54.840 -0.030 0.000 0.754 302 L CB -0.421 41.745 42.059 0.178 0.000 0.893 302 L HN 0.354 nan 8.230 nan 0.000 0.433 303 K N -0.630 119.741 120.400 -0.049 0.000 2.063 303 K HA -0.172 4.150 4.320 0.003 0.000 0.208 303 K C 1.889 178.427 176.600 -0.104 0.000 1.048 303 K CA 1.522 57.769 56.287 -0.067 0.000 0.928 303 K CB -0.256 32.233 32.500 -0.018 0.000 0.713 303 K HN 0.561 nan 8.250 nan 0.000 0.442 304 A N 0.435 123.202 122.820 -0.088 0.000 2.123 304 A HA -0.054 4.268 4.320 0.003 0.000 0.214 304 A C 1.956 179.441 177.584 -0.165 0.000 1.152 304 A CA 1.258 53.243 52.037 -0.087 0.000 0.728 304 A CB -0.246 18.738 19.000 -0.027 0.000 0.814 304 A HN 0.433 nan 8.150 nan 0.000 0.464 305 S N -1.293 114.205 115.700 -0.337 0.000 2.383 305 S HA 0.228 4.700 4.470 0.003 0.000 0.227 305 S C 1.760 176.072 174.600 -0.480 0.000 1.026 305 S CA 1.600 59.441 58.200 -0.599 0.000 0.981 305 S CB -0.520 61.642 63.200 -1.730 0.000 0.818 305 S HN 1.832 nan 8.310 nan 0.000 0.472 306 G N 0.308 108.870 108.800 -0.397 0.000 2.217 306 G HA2 -0.209 3.753 3.960 0.003 0.000 0.246 306 G HA3 -0.209 3.753 3.960 0.003 0.000 0.246 306 G C -0.076 174.634 174.900 -0.316 0.000 0.990 306 G CA 0.188 45.124 45.100 -0.272 0.000 0.627 306 G HN 0.536 nan 8.290 nan 0.000 0.522 307 L N 1.079 121.963 121.223 -0.565 0.000 2.464 307 L HA 0.497 4.839 4.340 0.003 0.000 0.264 307 L C 1.256 177.943 176.870 -0.305 0.000 1.199 307 L CA -0.275 54.209 54.840 -0.594 0.000 0.818 307 L CB 0.840 42.322 42.059 -0.963 0.000 1.102 307 L HN -0.006 nan 8.230 nan 0.000 0.473 308 V N 4.135 123.996 119.914 -0.089 0.000 2.470 308 V HA 0.039 4.161 4.120 0.003 0.000 0.276 308 V C -1.287 174.670 176.094 -0.228 0.000 1.040 308 V CA -0.848 61.365 62.300 -0.146 0.000 1.008 308 V CB 0.755 32.427 31.823 -0.253 0.000 0.990 308 V HN 0.721 nan 8.190 nan 0.000 0.477 309 P HA -0.243 nan 4.420 nan 0.000 0.216 309 P C 1.473 178.713 177.300 -0.100 0.000 1.167 309 P CA 1.514 64.552 63.100 -0.103 0.000 0.933 309 P CB 0.265 31.923 31.700 -0.069 0.000 0.793 310 E N -1.783 118.318 120.200 -0.166 0.000 2.086 310 E HA -0.245 4.107 4.350 0.003 0.000 0.200 310 E C 1.959 178.479 176.600 -0.134 0.000 1.012 310 E CA 1.592 57.906 56.400 -0.144 0.000 0.812 310 E CB -1.045 28.537 29.700 -0.196 0.000 0.743 310 E HN 0.562 nan 8.360 nan 0.000 0.453 311 H N -0.638 118.298 119.070 -0.222 0.000 2.353 311 H HA -0.040 4.518 4.556 0.003 0.000 0.300 311 H C 2.029 176.880 175.328 -0.794 0.000 1.090 311 H CA 0.678 56.424 56.048 -0.503 0.000 1.327 311 H CB -0.023 29.476 29.762 -0.438 0.000 1.383 311 H HN 0.240 nan 8.280 nan 0.000 0.508 312 A N 1.204 123.837 122.820 -0.311 0.000 1.858 312 A HA -0.208 4.113 4.320 0.003 0.000 0.216 312 A C 1.832 179.587 177.584 0.285 0.000 1.190 312 A CA 1.957 53.951 52.037 -0.072 0.000 0.617 312 A CB -0.433 18.526 19.000 -0.068 0.000 0.827 312 A HN 0.295 nan 8.150 nan 0.000 0.443 313 D N 0.189 120.738 120.400 0.248 0.000 2.116 313 D HA -0.136 4.506 4.640 0.003 0.000 0.193 313 D C 2.163 178.558 176.300 0.158 0.000 0.998 313 D CA 1.825 55.951 54.000 0.210 0.000 0.836 313 D CB -0.504 40.353 40.800 0.094 0.000 0.951 313 D HN 0.433 nan 8.370 nan 0.000 0.449 314 A N -0.221 122.639 122.820 0.066 0.000 2.024 314 A HA -0.168 4.154 4.320 0.003 0.000 0.220 314 A C 2.168 179.896 177.584 0.240 0.000 1.164 314 A CA 1.012 53.097 52.037 0.081 0.000 0.643 314 A CB -0.999 18.007 19.000 0.010 0.000 0.806 314 A HN 0.299 nan 8.150 nan 0.000 0.451 315 F N -0.147 119.913 119.950 0.184 0.000 2.259 315 F HA -0.119 4.410 4.527 0.003 0.000 0.298 315 F C 2.347 178.260 175.800 0.187 0.000 1.088 315 F CA 0.836 58.952 58.000 0.193 0.000 1.358 315 F CB -0.084 39.059 39.000 0.239 0.000 1.040 315 F HN 0.174 nan 8.300 nan 0.000 0.505 316 K N 0.780 121.424 120.400 0.406 0.000 2.059 316 K HA -0.294 4.028 4.320 0.003 0.000 0.212 316 K C 1.848 178.540 176.600 0.153 0.000 1.050 316 K CA 1.844 58.278 56.287 0.244 0.000 0.927 316 K CB -0.335 32.237 32.500 0.121 0.000 0.714 316 K HN 0.071 nan 8.250 nan 0.000 0.447 317 K N 1.137 121.624 120.400 0.145 0.000 2.015 317 K HA -0.205 4.117 4.320 0.003 0.000 0.216 317 K C 1.877 178.529 176.600 0.086 0.000 1.052 317 K CA 1.731 58.073 56.287 0.092 0.000 0.937 317 K CB -0.192 32.356 32.500 0.079 0.000 0.719 317 K HN -0.007 nan 8.250 nan 0.000 0.446 318 I N 0.802 121.444 120.570 0.120 0.000 2.315 318 I HA -0.143 4.029 4.170 0.003 0.000 0.248 318 I C 2.246 178.402 176.117 0.064 0.000 1.117 318 I CA 1.377 62.728 61.300 0.085 0.000 1.404 318 I CB -0.742 37.311 38.000 0.088 0.000 1.071 318 I HN 0.262 nan 8.210 nan 0.000 0.419 319 A N 0.347 123.214 122.820 0.079 0.000 1.877 319 A HA -0.237 4.085 4.320 0.003 0.000 0.216 319 A C 2.498 180.087 177.584 0.008 0.000 1.186 319 A CA 1.924 53.984 52.037 0.039 0.000 0.620 319 A CB -0.587 18.446 19.000 0.056 0.000 0.822 319 A HN 0.300 nan 8.150 nan 0.000 0.443 320 R N -0.704 119.807 120.500 0.020 0.000 2.064 320 R HA -0.110 4.232 4.340 0.003 0.000 0.228 320 R C 2.323 178.630 176.300 0.012 0.000 1.144 320 R CA 1.675 57.777 56.100 0.004 0.000 0.932 320 R CB -0.411 29.894 30.300 0.009 0.000 0.833 320 R HN 0.700 nan 8.270 nan 0.000 0.429 321 E N 0.060 120.273 120.200 0.021 0.000 2.086 321 E HA -0.235 4.117 4.350 0.003 0.000 0.200 321 E C 1.354 177.966 176.600 0.021 0.000 1.012 321 E CA 1.567 57.979 56.400 0.019 0.000 0.812 321 E CB -0.035 29.678 29.700 0.023 0.000 0.743 321 E HN 0.282 nan 8.360 nan 0.000 0.453 322 L N 0.718 121.959 121.223 0.029 0.000 2.611 322 L HA 0.080 4.422 4.340 0.003 0.000 0.229 322 L C 0.477 177.371 176.870 0.041 0.000 1.137 322 L CA -0.080 54.781 54.840 0.036 0.000 0.901 322 L CB -0.344 41.748 42.059 0.054 0.000 1.098 322 L HN 0.197 nan 8.230 nan 0.000 0.456 323 N N 1.174 119.895 118.700 0.034 0.000 2.652 323 N HA -0.215 4.527 4.740 0.003 0.000 0.281 323 N C -0.480 175.095 175.510 0.107 0.000 1.084 323 N CA 0.762 53.847 53.050 0.058 0.000 0.775 323 N CB -0.175 38.357 38.487 0.074 0.000 0.923 323 N HN 0.242 nan 8.380 nan 0.000 0.558 324 T N 2.017 116.588 114.554 0.028 0.000 3.193 324 T HA 0.305 4.657 4.350 0.003 0.000 0.332 324 T C -1.159 173.524 174.700 -0.029 0.000 1.208 324 T CA -0.448 61.686 62.100 0.056 0.000 1.080 324 T CB 0.516 69.451 68.868 0.111 0.000 1.180 324 T HN 0.229 nan 8.240 nan 0.000 0.469 325 Y N 3.789 124.035 120.300 -0.089 0.000 2.411 325 Y HA 0.535 5.087 4.550 0.003 0.000 0.333 325 Y C 0.756 176.638 175.900 -0.030 0.000 1.186 325 Y CA -0.291 57.769 58.100 -0.068 0.000 1.381 325 Y CB 0.596 39.005 38.460 -0.086 0.000 1.273 325 Y HN 0.442 nan 8.280 nan 0.000 0.546 326 I N 5.190 125.820 120.570 0.100 0.000 2.418 326 I HA 0.297 4.469 4.170 0.003 0.000 0.287 326 I C -1.381 174.696 176.117 -0.067 0.000 1.008 326 I CA -0.791 60.479 61.300 -0.051 0.000 1.104 326 I CB 1.260 39.208 38.000 -0.088 0.000 1.264 326 I HN 0.275 nan 8.210 nan 0.000 0.438 327 L N 6.844 127.984 121.223 -0.138 0.000 2.356 327 L HA 0.542 4.884 4.340 0.003 0.000 0.277 327 L C -0.757 176.043 176.870 -0.116 0.000 0.996 327 L CA -0.079 54.749 54.840 -0.020 0.000 0.822 327 L CB 1.140 43.309 42.059 0.184 0.000 1.256 327 L HN 0.295 nan 8.230 nan 0.000 0.413 328 F N 1.554 121.597 119.950 0.154 0.000 2.458 328 F HA 0.627 5.156 4.527 0.003 0.000 0.330 328 F C 0.834 176.721 175.800 0.144 0.000 1.082 328 F CA -0.734 57.355 58.000 0.149 0.000 0.995 328 F CB 1.380 40.444 39.000 0.107 0.000 1.170 328 F HN 0.321 nan 8.300 nan 0.000 0.478 329 R N 1.789 122.495 120.500 0.343 0.000 2.577 329 R HA 0.343 4.685 4.340 0.003 0.000 0.269 329 R C -2.397 174.007 176.300 0.173 0.000 1.084 329 R CA -1.613 54.637 56.100 0.250 0.000 1.163 329 R CB 0.088 30.554 30.300 0.277 0.000 1.100 329 R HN 0.276 nan 8.270 nan 0.000 0.547 330 P HA -0.072 nan 4.420 nan 0.000 0.269 330 P C -0.896 176.427 177.300 0.038 0.000 1.205 330 P CA 0.169 63.295 63.100 0.043 0.000 0.780 330 P CB 0.454 32.179 31.700 0.041 0.000 0.858 331 V N 1.974 121.876 119.914 -0.021 0.000 2.531 331 V HA 0.235 4.356 4.120 0.003 0.000 0.301 331 V C 0.200 176.289 176.094 -0.010 0.000 1.034 331 V CA -0.905 61.396 62.300 0.002 0.000 0.865 331 V CB 1.493 33.297 31.823 -0.033 0.000 0.995 331 V HN 0.508 nan 8.190 nan 0.000 0.424 332 N N 3.861 122.568 118.700 0.013 0.000 2.256 332 N HA -0.069 4.673 4.740 0.003 0.000 0.277 332 N C 1.063 176.558 175.510 -0.025 0.000 1.362 332 N CA 0.651 53.701 53.050 -0.001 0.000 0.861 332 N CB 0.426 38.913 38.487 -0.001 0.000 1.136 332 N HN 0.637 nan 8.380 nan 0.000 0.492 333 K N 2.923 123.304 120.400 -0.031 0.000 2.063 333 K HA -0.072 4.249 4.320 0.003 0.000 0.208 333 K C 1.056 177.625 176.600 -0.052 0.000 1.048 333 K CA 0.914 57.173 56.287 -0.047 0.000 0.928 333 K CB 0.021 32.497 32.500 -0.041 0.000 0.713 333 K HN 0.475 nan 8.250 nan 0.000 0.442 334 L N 0.101 121.295 121.223 -0.048 0.000 2.675 334 L HA -0.006 4.336 4.340 0.003 0.000 0.238 334 L C 1.683 178.485 176.870 -0.113 0.000 1.155 334 L CA 0.976 55.772 54.840 -0.074 0.000 0.881 334 L CB -1.172 40.846 42.059 -0.069 0.000 1.008 334 L HN 0.150 nan 8.230 nan 0.000 0.443 335 A N -1.556 121.210 122.820 -0.091 0.000 2.035 335 A HA 0.017 4.339 4.320 0.003 0.000 0.208 335 A C 2.181 179.718 177.584 -0.079 0.000 1.206 335 A CA 0.775 52.746 52.037 -0.110 0.000 0.773 335 A CB -0.172 18.788 19.000 -0.067 0.000 0.878 335 A HN 0.291 nan 8.150 nan 0.000 0.469 336 T N 1.718 116.243 114.554 -0.048 0.000 2.531 336 T HA -0.257 4.095 4.350 0.003 0.000 0.261 336 T C 1.862 176.541 174.700 -0.035 0.000 1.141 336 T CA 2.054 64.138 62.100 -0.026 0.000 1.176 336 T CB -0.526 68.310 68.868 -0.054 0.000 0.863 336 T HN 0.516 nan 8.240 nan 0.000 0.424 337 N N 1.204 119.868 118.700 -0.060 0.000 2.061 337 N HA -0.062 4.680 4.740 0.003 0.000 0.193 337 N C 1.990 177.469 175.510 -0.052 0.000 1.030 337 N CA 1.044 54.060 53.050 -0.057 0.000 0.856 337 N CB -0.706 37.742 38.487 -0.065 0.000 1.023 337 N HN 0.361 nan 8.380 nan 0.000 0.424 338 L N 0.996 122.160 121.223 -0.099 0.000 1.989 338 L HA -0.173 4.168 4.340 0.003 0.000 0.211 338 L C 2.337 179.202 176.870 -0.009 0.000 1.071 338 L CA 1.127 55.902 54.840 -0.108 0.000 0.749 338 L CB -0.619 41.279 42.059 -0.269 0.000 0.890 338 L HN 0.142 nan 8.230 nan 0.000 0.431 339 I N 0.026 120.596 120.570 0.000 0.000 2.091 339 I HA -0.392 3.780 4.170 0.003 0.000 0.239 339 I C 2.778 179.025 176.117 0.217 0.000 1.061 339 I CA 1.671 63.016 61.300 0.076 0.000 1.317 339 I CB -0.493 37.488 38.000 -0.031 0.000 1.031 339 I HN 0.324 nan 8.210 nan 0.000 0.401 340 K N 1.064 121.539 120.400 0.125 0.000 2.089 340 K HA -0.237 4.085 4.320 0.003 0.000 0.210 340 K C 1.866 178.545 176.600 0.131 0.000 1.048 340 K CA 2.052 58.404 56.287 0.109 0.000 0.926 340 K CB -0.179 32.301 32.500 -0.033 0.000 0.714 340 K HN 0.418 nan 8.250 nan 0.000 0.448 341 S N -0.658 115.087 115.700 0.075 0.000 2.881 341 S HA 0.099 4.571 4.470 0.003 0.000 0.228 341 S C 0.954 175.572 174.600 0.029 0.000 0.965 341 S CA 0.521 58.744 58.200 0.038 0.000 0.998 341 S CB -0.251 62.955 63.200 0.011 0.000 0.795 341 S HN 0.549 nan 8.310 nan 0.000 0.518 342 G N -0.025 108.824 108.800 0.082 0.000 2.143 342 G HA2 -0.251 3.711 3.960 0.003 0.000 0.248 342 G HA3 -0.251 3.711 3.960 0.003 0.000 0.248 342 G C 0.049 174.875 174.900 -0.123 0.000 0.991 342 G CA 0.033 45.029 45.100 -0.174 0.000 0.689 342 G HN 0.745 nan 8.290 nan 0.000 0.522 343 V N 0.768 120.725 119.914 0.073 0.000 2.811 343 V HA 0.580 4.702 4.120 0.003 0.000 0.302 343 V C 1.250 177.424 176.094 0.134 0.000 1.063 343 V CA -0.062 62.283 62.300 0.076 0.000 1.088 343 V CB 1.238 33.113 31.823 0.087 0.000 0.982 343 V HN 1.139 nan 8.190 nan 0.000 0.485 344 A N 3.550 126.422 122.820 0.086 0.000 2.386 344 A HA 0.582 4.904 4.320 0.003 0.000 0.248 344 A C 0.584 178.215 177.584 0.079 0.000 1.082 344 A CA 0.144 52.240 52.037 0.099 0.000 0.789 344 A CB 0.215 19.243 19.000 0.047 0.000 1.025 344 A HN 1.060 nan 8.150 nan 0.000 0.490 345 T N -0.614 113.974 114.554 0.056 0.000 2.929 345 T HA 0.577 4.929 4.350 0.003 0.000 0.284 345 T C -0.204 174.504 174.700 0.013 0.000 1.014 345 T CA -0.907 61.199 62.100 0.010 0.000 1.051 345 T CB 0.920 69.758 68.868 -0.050 0.000 1.028 345 T HN 0.752 nan 8.240 nan 0.000 0.485 346 K N 1.256 121.660 120.400 0.007 0.000 2.322 346 K HA 0.592 4.914 4.320 0.003 0.000 0.283 346 K C 0.558 177.139 176.600 -0.032 0.000 1.042 346 K CA -0.776 55.505 56.287 -0.009 0.000 0.958 346 K CB 0.604 33.096 32.500 -0.012 0.000 0.984 346 K HN 0.756 nan 8.250 nan 0.000 0.473 347 G N 1.806 110.575 108.800 -0.052 0.000 2.568 347 G HA2 0.204 4.166 3.960 0.003 0.000 0.293 347 G HA3 0.204 4.166 3.960 0.003 0.000 0.293 347 G C 0.513 175.319 174.900 -0.156 0.000 1.347 347 G CA -1.182 43.864 45.100 -0.090 0.000 1.039 347 G HN 0.633 nan 8.290 nan 0.000 0.523 348 L N 0.080 121.193 121.223 -0.184 0.000 2.549 348 L HA -0.067 4.275 4.340 0.003 0.000 0.230 348 L C 2.141 179.057 176.870 0.077 0.000 1.162 348 L CA 1.173 55.954 54.840 -0.098 0.000 0.834 348 L CB -0.454 41.563 42.059 -0.070 0.000 0.947 348 L HN 0.744 nan 8.230 nan 0.000 0.452 349 N N -1.285 117.378 118.700 -0.061 0.000 2.398 349 N HA 0.019 4.761 4.740 0.003 0.000 0.188 349 N C -0.109 175.365 175.510 -0.062 0.000 1.122 349 N CA 0.001 52.941 53.050 -0.184 0.000 0.866 349 N CB 0.487 38.658 38.487 -0.527 0.000 0.970 349 N HN -0.015 nan 8.380 nan 0.000 0.462 350 V N 1.139 121.087 119.914 0.056 0.000 2.447 350 V HA 0.192 4.313 4.120 0.003 0.000 0.292 350 V C -0.843 175.335 176.094 0.140 0.000 1.021 350 V CA -0.714 61.636 62.300 0.082 0.000 0.850 350 V CB 1.191 33.023 31.823 0.014 0.000 1.005 350 V HN 0.237 nan 8.190 nan 0.000 0.426 351 H N 2.350 121.383 119.070 -0.062 0.000 2.592 351 H HA 0.401 4.958 4.556 0.003 0.000 0.279 351 H C 1.175 176.471 175.328 -0.054 0.000 1.089 351 H CA 0.163 56.166 56.048 -0.075 0.000 1.150 351 H CB 0.804 30.498 29.762 -0.113 0.000 1.575 351 H HN 0.712 nan 8.280 nan 0.000 0.547 352 G N 0.795 109.636 108.800 0.067 0.000 2.483 352 G HA2 0.211 4.172 3.960 0.003 0.000 0.248 352 G HA3 0.211 4.172 3.960 0.003 0.000 0.248 352 G C -0.106 174.809 174.900 0.023 0.000 1.248 352 G CA -0.617 44.504 45.100 0.034 0.000 0.838 352 G HN 0.007 nan 8.290 nan 0.000 0.566 353 K N 1.033 121.448 120.400 0.026 0.000 2.174 353 K HA 0.271 4.593 4.320 0.003 0.000 0.275 353 K C 0.982 177.604 176.600 0.037 0.000 1.015 353 K CA -0.329 55.977 56.287 0.032 0.000 0.933 353 K CB 1.457 33.985 32.500 0.046 0.000 1.025 353 K HN 0.660 nan 8.250 nan 0.000 0.463 354 S N 0.446 116.165 115.700 0.032 0.000 2.598 354 S HA 0.115 4.587 4.470 0.003 0.000 0.256 354 S C 0.445 175.062 174.600 0.027 0.000 1.350 354 S CA -0.601 57.613 58.200 0.023 0.000 0.984 354 S CB 0.855 64.062 63.200 0.011 0.000 0.930 354 S HN 0.508 nan 8.310 nan 0.000 0.577 355 S N -0.208 115.483 115.700 -0.014 0.000 2.578 355 S HA 0.510 4.982 4.470 0.003 0.000 0.301 355 S C -0.889 173.693 174.600 -0.029 0.000 1.091 355 S CA -0.514 57.661 58.200 -0.041 0.000 1.032 355 S CB 1.000 64.066 63.200 -0.223 0.000 1.064 355 S HN 0.833 nan 8.310 nan 0.000 0.508 356 D N 1.970 122.419 120.400 0.082 0.000 2.673 356 D HA 0.240 4.882 4.640 0.003 0.000 0.278 356 D C -0.120 176.309 176.300 0.215 0.000 1.393 356 D CA -0.415 53.650 54.000 0.109 0.000 0.805 356 D CB -0.252 40.629 40.800 0.136 0.000 1.110 356 D HN 0.564 nan 8.370 nan 0.000 0.476 357 W N -0.666 120.604 121.300 -0.050 0.000 3.059 357 W HA 0.535 5.197 4.660 0.003 0.000 0.329 357 W C 0.098 176.536 176.519 -0.136 0.000 1.246 357 W CA -0.838 56.468 57.345 -0.066 0.000 1.190 357 W CB 0.479 29.920 29.460 -0.031 0.000 1.423 357 W HN 0.371 nan 8.180 nan 0.000 0.571 358 G N 1.498 110.218 108.800 -0.135 0.000 2.888 358 G HA2 -0.228 3.734 3.960 0.003 0.000 0.441 358 G HA3 -0.228 3.734 3.960 0.003 0.000 0.441 358 G C -1.010 173.537 174.900 -0.588 0.000 1.461 358 G CA -0.153 44.596 45.100 -0.585 0.000 0.897 358 G HN 0.516 nan 8.290 nan 0.000 0.547 359 P HA -0.134 nan 4.420 nan 0.000 0.216 359 P C 1.717 178.829 177.300 -0.314 0.000 1.150 359 P CA 2.021 64.874 63.100 -0.411 0.000 0.843 359 P CB 0.008 31.466 31.700 -0.402 0.000 0.787 360 V N -0.698 118.954 119.914 -0.436 0.000 3.592 360 V HA 0.240 4.361 4.120 0.003 0.000 0.272 360 V C 0.907 176.884 176.094 -0.195 0.000 1.228 360 V CA 0.176 62.325 62.300 -0.251 0.000 1.173 360 V CB -1.681 29.937 31.823 -0.342 0.000 0.873 360 V HN 0.060 nan 8.190 nan 0.000 0.476 361 A N 0.025 122.675 122.820 -0.284 0.000 2.546 361 A HA 0.463 4.785 4.320 0.003 0.000 0.243 361 A C 1.678 179.138 177.584 -0.207 0.000 1.063 361 A CA 0.765 52.662 52.037 -0.233 0.000 0.757 361 A CB -0.549 18.338 19.000 -0.188 0.000 0.991 361 A HN 1.717 nan 8.150 nan 0.000 0.503 362 G N 1.100 109.784 108.800 -0.192 0.000 2.258 362 G HA2 -0.266 3.696 3.960 0.003 0.000 0.233 362 G HA3 -0.266 3.696 3.960 0.003 0.000 0.233 362 G C 0.285 175.002 174.900 -0.305 0.000 1.006 362 G CA 0.565 45.500 45.100 -0.275 0.000 0.620 362 G HN 0.787 nan 8.290 nan 0.000 0.511 363 Y N -0.007 120.234 120.300 -0.098 0.000 2.564 363 Y HA 0.724 5.276 4.550 0.003 0.000 0.347 363 Y C 1.105 176.963 175.900 -0.070 0.000 1.284 363 Y CA -1.078 56.974 58.100 -0.081 0.000 1.449 363 Y CB 0.721 39.122 38.460 -0.099 0.000 1.606 363 Y HN -0.006 nan 8.280 nan 0.000 0.594 364 I N 3.609 124.272 120.570 0.154 0.000 2.460 364 I HA 0.205 4.377 4.170 0.003 0.000 0.277 364 I C -2.657 173.490 176.117 0.049 0.000 1.057 364 I CA -2.287 59.055 61.300 0.071 0.000 1.179 364 I CB 0.367 38.408 38.000 0.068 0.000 1.329 364 I HN 0.157 nan 8.210 nan 0.000 0.478 365 P HA -0.009 nan 4.420 nan 0.000 0.271 365 P C 0.687 178.025 177.300 0.064 0.000 1.216 365 P CA -0.073 63.024 63.100 -0.004 0.000 0.776 365 P CB 1.197 32.844 31.700 -0.089 0.000 0.881 366 F N 2.868 122.795 119.950 -0.039 0.000 2.186 366 F HA -0.088 4.441 4.527 0.003 0.000 0.299 366 F C 1.072 176.886 175.800 0.023 0.000 1.090 366 F CA 1.187 59.182 58.000 -0.007 0.000 1.307 366 F CB -0.158 38.834 39.000 -0.012 0.000 1.019 366 F HN 0.262 nan 8.300 nan 0.000 0.489 367 D N 1.306 121.725 120.400 0.031 0.000 2.483 367 D HA -0.034 4.608 4.640 0.003 0.000 0.220 367 D C 0.659 176.974 176.300 0.024 0.000 1.173 367 D CA -0.062 53.948 54.000 0.017 0.000 0.964 367 D CB 0.508 41.427 40.800 0.198 0.000 1.046 367 D HN 0.353 nan 8.370 nan 0.000 0.517 368 Q N 1.634 121.417 119.800 -0.029 0.000 2.522 368 Q HA -0.191 4.151 4.340 0.003 0.000 0.216 368 Q C 0.785 176.875 176.000 0.149 0.000 0.986 368 Q CA 0.857 56.683 55.803 0.039 0.000 0.901 368 Q CB 0.038 28.780 28.738 0.006 0.000 0.954 368 Q HN 0.564 nan 8.270 nan 0.000 0.502 369 D N -0.361 120.170 120.400 0.218 0.000 2.349 369 D HA -0.009 4.632 4.640 0.003 0.000 0.224 369 D C 1.131 177.720 176.300 0.480 0.000 1.029 369 D CA 0.248 54.483 54.000 0.392 0.000 0.879 369 D CB 0.140 41.229 40.800 0.483 0.000 0.906 369 D HN 0.175 nan 8.370 nan 0.000 0.528 370 L N -0.195 121.172 121.223 0.239 0.000 2.640 370 L HA 0.196 4.537 4.340 0.003 0.000 0.230 370 L C 1.103 177.988 176.870 0.025 0.000 1.123 370 L CA -0.172 54.701 54.840 0.055 0.000 0.900 370 L CB 0.085 41.994 42.059 -0.249 0.000 1.146 370 L HN 0.038 nan 8.230 nan 0.000 0.484 371 S N -0.491 115.330 115.700 0.201 0.000 2.666 371 S HA 0.120 4.592 4.470 0.003 0.000 0.279 371 S C 1.289 176.129 174.600 0.399 0.000 1.149 371 S CA -0.454 57.850 58.200 0.173 0.000 1.020 371 S CB 0.949 64.221 63.200 0.120 0.000 1.127 371 S HN 0.303 nan 8.310 nan 0.000 0.537 372 K N -0.099 120.469 120.400 0.279 0.000 2.209 372 K HA 0.013 4.335 4.320 0.003 0.000 0.204 372 K C 1.087 177.838 176.600 0.251 0.000 1.048 372 K CA 1.023 57.488 56.287 0.297 0.000 0.940 372 K CB -0.317 32.288 32.500 0.176 0.000 0.729 372 K HN 0.246 nan 8.250 nan 0.000 0.451 373 K N 1.561 122.086 120.400 0.209 0.000 2.589 373 K HA -0.011 4.311 4.320 0.003 0.000 0.192 373 K C -0.301 176.412 176.600 0.188 0.000 1.029 373 K CA 0.085 56.465 56.287 0.155 0.000 1.031 373 K CB -1.156 31.411 32.500 0.112 0.000 0.821 373 K HN 0.403 nan 8.250 nan 0.000 0.502 374 H N -0.002 119.185 119.070 0.195 0.000 3.152 374 H HA 0.087 4.644 4.556 0.003 0.000 0.319 374 H C 1.333 176.714 175.328 0.088 0.000 0.994 374 H CA 1.431 57.599 56.048 0.199 0.000 1.370 374 H CB 0.107 29.982 29.762 0.189 0.000 1.322 374 H HN 0.399 nan 8.280 nan 0.000 0.590 375 G N 3.683 112.170 108.800 -0.523 0.000 2.155 375 G HA2 -0.297 3.665 3.960 0.003 0.000 0.257 375 G HA3 -0.297 3.665 3.960 0.003 0.000 0.257 375 G C 0.082 174.884 174.900 -0.163 0.000 0.983 375 G CA 0.533 45.356 45.100 -0.462 0.000 0.676 375 G HN 0.753 nan 8.290 nan 0.000 0.528 376 Q N -0.195 119.568 119.800 -0.061 0.000 2.721 376 Q HA 0.469 4.811 4.340 0.003 0.000 0.257 376 Q C 1.241 177.246 176.000 0.007 0.000 1.070 376 Q CA -0.132 55.658 55.803 -0.021 0.000 0.910 376 Q CB 0.941 29.680 28.738 0.002 0.000 1.163 376 Q HN 0.539 nan 8.270 nan 0.000 0.501 377 Q N 1.117 120.918 119.800 0.002 0.000 2.094 377 Q HA -0.317 4.025 4.340 0.003 0.000 0.217 377 Q C 1.420 177.434 176.000 0.023 0.000 1.046 377 Q CA 2.092 57.906 55.803 0.018 0.000 0.911 377 Q CB -0.008 28.736 28.738 0.010 0.000 1.038 377 Q HN 0.599 nan 8.270 nan 0.000 0.422 378 L N -0.130 121.104 121.223 0.018 0.000 2.042 378 L HA -0.151 4.191 4.340 0.003 0.000 0.210 378 L C 2.276 179.161 176.870 0.026 0.000 1.076 378 L CA 2.254 57.107 54.840 0.022 0.000 0.749 378 L CB -1.040 41.032 42.059 0.021 0.000 0.893 378 L HN 0.392 nan 8.230 nan 0.000 0.432 379 A N -1.600 121.237 122.820 0.029 0.000 1.898 379 A HA -0.122 4.200 4.320 0.003 0.000 0.216 379 A C 2.297 179.903 177.584 0.037 0.000 1.181 379 A CA 1.730 53.788 52.037 0.035 0.000 0.620 379 A CB -0.920 18.105 19.000 0.041 0.000 0.819 379 A HN 0.230 nan 8.150 nan 0.000 0.442 380 V N 0.044 119.987 119.914 0.047 0.000 2.233 380 V HA -0.314 3.808 4.120 0.003 0.000 0.247 380 V C 2.465 178.573 176.094 0.024 0.000 1.050 380 V CA 2.436 64.770 62.300 0.056 0.000 1.010 380 V CB -0.926 30.948 31.823 0.086 0.000 0.637 380 V HN 0.645 nan 8.190 nan 0.000 0.444 381 E N -0.173 120.041 120.200 0.023 0.000 2.070 381 E HA -0.322 4.029 4.350 0.003 0.000 0.197 381 E C 2.247 178.843 176.600 -0.007 0.000 1.004 381 E CA 1.779 58.184 56.400 0.007 0.000 0.805 381 E CB -0.166 29.543 29.700 0.015 0.000 0.744 381 E HN 0.393 nan 8.360 nan 0.000 0.451 382 K N 0.455 120.856 120.400 0.001 0.000 2.147 382 K HA -0.092 4.230 4.320 0.003 0.000 0.205 382 K C 1.840 178.427 176.600 -0.022 0.000 1.049 382 K CA 1.605 57.888 56.287 -0.007 0.000 0.936 382 K CB -0.707 31.796 32.500 0.005 0.000 0.722 382 K HN 0.159 nan 8.250 nan 0.000 0.446 383 G N 0.587 109.379 108.800 -0.015 0.000 2.433 383 G HA2 -0.272 3.690 3.960 0.003 0.000 0.216 383 G HA3 -0.272 3.690 3.960 0.003 0.000 0.216 383 G C 1.297 176.157 174.900 -0.067 0.000 1.186 383 G CA 0.842 45.928 45.100 -0.023 0.000 0.779 383 G HN 0.365 nan 8.290 nan 0.000 0.543 384 N N 0.728 119.370 118.700 -0.097 0.000 2.043 384 N HA -0.100 4.642 4.740 0.003 0.000 0.193 384 N C 2.061 177.486 175.510 -0.141 0.000 1.037 384 N CA 0.716 53.651 53.050 -0.191 0.000 0.851 384 N CB -0.836 37.540 38.487 -0.185 0.000 1.027 384 N HN 0.150 nan 8.380 nan 0.000 0.422 385 L N 1.892 123.069 121.223 -0.077 0.000 2.051 385 L HA -0.187 4.155 4.340 0.003 0.000 0.214 385 L C 1.793 178.637 176.870 -0.044 0.000 1.076 385 L CA 1.942 56.754 54.840 -0.047 0.000 0.758 385 L CB -0.945 41.095 42.059 -0.031 0.000 0.890 385 L HN 0.150 nan 8.230 nan 0.000 0.433 386 E N -0.058 120.111 120.200 -0.052 0.000 2.077 386 E HA -0.178 4.174 4.350 0.003 0.000 0.193 386 E C 1.987 178.583 176.600 -0.007 0.000 0.989 386 E CA 0.956 57.330 56.400 -0.044 0.000 0.800 386 E CB -0.235 29.445 29.700 -0.033 0.000 0.746 386 E HN 0.572 nan 8.360 nan 0.000 0.452 387 N N 0.891 119.577 118.700 -0.024 0.000 2.106 387 N HA -0.108 4.633 4.740 0.003 0.000 0.188 387 N C 1.731 177.322 175.510 0.134 0.000 1.029 387 N CA 0.986 54.059 53.050 0.038 0.000 0.848 387 N CB -0.234 38.193 38.487 -0.100 0.000 1.007 387 N HN 0.084 nan 8.380 nan 0.000 0.423 388 K N 1.140 121.588 120.400 0.080 0.000 2.044 388 K HA -0.101 4.221 4.320 0.003 0.000 0.210 388 K C 1.956 178.619 176.600 0.105 0.000 1.049 388 K CA 1.303 57.679 56.287 0.149 0.000 0.927 388 K CB -0.014 32.533 32.500 0.079 0.000 0.713 388 K HN 0.175 nan 8.250 nan 0.000 0.443 389 K N 0.086 120.520 120.400 0.056 0.000 2.057 389 K HA -0.072 4.250 4.320 0.003 0.000 0.207 389 K C 2.305 178.962 176.600 0.095 0.000 1.049 389 K CA 1.560 57.871 56.287 0.041 0.000 0.931 389 K CB -0.100 32.400 32.500 0.000 0.000 0.714 389 K HN 0.028 nan 8.250 nan 0.000 0.440 390 S N 1.155 116.932 115.700 0.128 0.000 2.383 390 S HA -0.105 4.367 4.470 0.003 0.000 0.229 390 S C 1.886 176.594 174.600 0.180 0.000 1.030 390 S CA 0.916 59.231 58.200 0.192 0.000 1.002 390 S CB -0.138 63.133 63.200 0.119 0.000 0.829 390 S HN 0.187 nan 8.310 nan 0.000 0.467 391 I N 1.873 122.531 120.570 0.146 0.000 2.252 391 I HA -0.123 4.049 4.170 0.003 0.000 0.245 391 I C 2.772 178.934 176.117 0.075 0.000 1.102 391 I CA 1.892 63.257 61.300 0.109 0.000 1.385 391 I CB -1.773 36.300 38.000 0.122 0.000 1.064 391 I HN 0.491 nan 8.210 nan 0.000 0.414 392 T N -1.768 112.823 114.554 0.062 0.000 2.925 392 T HA 0.002 4.354 4.350 0.003 0.000 0.245 392 T C 1.485 176.169 174.700 -0.026 0.000 1.025 392 T CA 0.280 62.391 62.100 0.019 0.000 1.149 392 T CB -0.486 68.390 68.868 0.013 0.000 0.866 392 T HN 0.305 nan 8.240 nan 0.000 0.437 393 E N 0.822 120.978 120.200 -0.073 0.000 2.515 393 E HA -0.056 4.295 4.350 0.003 0.000 0.201 393 E C 0.477 176.798 176.600 -0.465 0.000 1.071 393 E CA 0.529 56.782 56.400 -0.246 0.000 0.880 393 E CB -0.067 29.453 29.700 -0.300 0.000 0.828 393 E HN 0.674 nan 8.360 nan 0.000 0.540 394 H N -0.055 119.015 119.070 -0.001 0.000 2.904 394 H HA 0.107 4.665 4.556 0.003 0.000 0.242 394 H C -0.283 175.044 175.328 -0.001 0.000 1.193 394 H CA -0.296 55.752 56.048 -0.000 0.000 0.946 394 H CB 0.064 29.828 29.762 0.003 0.000 2.135 394 H HN 0.181 nan 8.280 nan 0.000 0.652 395 E N 0.487 120.727 120.200 0.067 0.000 2.641 395 E HA -0.042 4.310 4.350 0.003 0.000 0.272 395 E C 1.362 177.987 176.600 0.041 0.000 0.990 395 E CA 1.720 58.145 56.400 0.041 0.000 0.971 395 E CB 0.281 29.988 29.700 0.012 0.000 0.967 395 E HN 0.592 nan 8.360 nan 0.000 0.464 396 G N 3.166 111.980 108.800 0.024 0.000 2.270 396 G HA2 -0.411 3.551 3.960 0.003 0.000 0.268 396 G HA3 -0.411 3.551 3.960 0.003 0.000 0.268 396 G C 1.021 175.934 174.900 0.021 0.000 0.982 396 G CA 0.928 46.037 45.100 0.015 0.000 0.628 396 G HN 0.636 nan 8.290 nan 0.000 0.544 397 E N -0.312 119.914 120.200 0.043 0.000 2.079 397 E HA 0.293 4.645 4.350 0.003 0.000 0.191 397 E C 1.093 177.701 176.600 0.014 0.000 0.961 397 E CA 0.631 57.053 56.400 0.036 0.000 0.823 397 E CB 0.099 29.846 29.700 0.077 0.000 0.789 397 E HN 0.401 nan 8.360 nan 0.000 0.459 398 I N -0.274 120.315 120.570 0.031 0.000 2.740 398 I HA 0.632 4.804 4.170 0.003 0.000 0.303 398 I C 0.564 176.693 176.117 0.020 0.000 1.044 398 I CA -0.550 60.759 61.300 0.016 0.000 1.064 398 I CB 1.278 39.287 38.000 0.016 0.000 1.249 398 I HN 0.174 nan 8.210 nan 0.000 0.433 399 G N 4.443 113.244 108.800 0.001 0.000 2.682 399 G HA2 0.622 4.583 3.960 0.003 0.000 0.303 399 G HA3 0.622 4.583 3.960 0.003 0.000 0.303 399 G C -1.618 173.255 174.900 -0.044 0.000 1.341 399 G CA -0.645 44.440 45.100 -0.024 0.000 0.784 399 G HN 0.588 nan 8.290 nan 0.000 0.497 400 K N -1.115 119.223 120.400 -0.103 0.000 2.385 400 K HA 0.833 5.155 4.320 0.003 0.000 0.248 400 K C -0.755 175.765 176.600 -0.134 0.000 0.955 400 K CA -0.846 55.363 56.287 -0.130 0.000 0.816 400 K CB 2.749 35.087 32.500 -0.270 0.000 1.250 400 K HN 0.954 nan 8.250 nan 0.000 0.434 401 I N -3.365 117.129 120.570 -0.126 0.000 3.006 401 I HA 0.467 4.639 4.170 0.003 0.000 0.306 401 I C -3.111 172.928 176.117 -0.129 0.000 1.250 401 I CA -3.014 58.213 61.300 -0.121 0.000 0.996 401 I CB 2.423 40.356 38.000 -0.112 0.000 1.261 401 I HN 0.342 nan 8.210 nan 0.000 0.442 402 P HA 0.184 nan 4.420 nan 0.000 0.271 402 P C -0.756 176.451 177.300 -0.154 0.000 1.216 402 P CA -0.192 62.844 63.100 -0.107 0.000 0.776 402 P CB 0.589 32.246 31.700 -0.072 0.000 0.881 403 L N 3.936 125.054 121.223 -0.174 0.000 2.319 403 L HA 0.270 4.612 4.340 0.003 0.000 0.280 403 L C -0.292 176.469 176.870 -0.182 0.000 1.099 403 L CA 0.558 55.246 54.840 -0.253 0.000 0.828 403 L CB -0.123 41.778 42.059 -0.264 0.000 1.150 403 L HN 0.206 nan 8.230 nan 0.000 0.442 404 K N 6.456 126.738 120.400 -0.197 0.000 2.323 404 K HA 0.470 4.791 4.320 0.003 0.000 0.259 404 K C -1.260 175.269 176.600 -0.119 0.000 0.947 404 K CA -0.571 55.635 56.287 -0.136 0.000 0.819 404 K CB 1.634 34.059 32.500 -0.125 0.000 1.109 404 K HN 0.603 nan 8.250 nan 0.000 0.429 405 L N 3.770 124.934 121.223 -0.099 0.000 2.259 405 L HA 0.144 4.486 4.340 0.003 0.000 0.288 405 L C 0.163 176.949 176.870 -0.139 0.000 1.051 405 L CA -0.783 54.011 54.840 -0.076 0.000 0.824 405 L CB 0.582 42.607 42.059 -0.057 0.000 1.206 405 L HN 0.690 nan 8.230 nan 0.000 0.429 406 D N 1.938 122.260 120.400 -0.129 0.000 2.400 406 D HA -0.096 4.546 4.640 0.003 0.000 0.238 406 D C 1.406 177.588 176.300 -0.196 0.000 1.157 406 D CA 0.150 54.022 54.000 -0.212 0.000 0.889 406 D CB 0.742 41.491 40.800 -0.085 0.000 1.199 406 D HN 0.396 nan 8.370 nan 0.000 0.436 407 H N 2.188 121.250 119.070 -0.012 0.000 2.357 407 H HA -0.163 4.395 4.556 0.003 0.000 0.296 407 H C 1.916 177.232 175.328 -0.020 0.000 1.108 407 H CA 1.486 57.523 56.048 -0.019 0.000 1.273 407 H CB -0.237 29.513 29.762 -0.020 0.000 1.367 407 H HN 0.434 nan 8.280 nan 0.000 0.498 408 L N 0.152 121.429 121.223 0.090 0.000 2.072 408 L HA -0.122 4.220 4.340 0.003 0.000 0.205 408 L C 2.869 179.745 176.870 0.009 0.000 1.079 408 L CA 0.880 55.744 54.840 0.040 0.000 0.752 408 L CB -0.276 41.801 42.059 0.031 0.000 0.906 408 L HN 0.093 nan 8.230 nan 0.000 0.436 409 R N 0.888 121.385 120.500 -0.004 0.000 2.091 409 R HA -0.166 4.176 4.340 0.003 0.000 0.238 409 R C 2.100 178.386 176.300 -0.023 0.000 1.136 409 R CA 1.648 57.738 56.100 -0.017 0.000 0.959 409 R CB -0.524 29.772 30.300 -0.007 0.000 0.856 409 R HN 0.159 nan 8.270 nan 0.000 0.437 410 I N 0.756 121.313 120.570 -0.022 0.000 2.163 410 I HA -0.241 3.931 4.170 0.003 0.000 0.243 410 I C 2.132 178.238 176.117 -0.019 0.000 1.085 410 I CA 1.609 62.894 61.300 -0.024 0.000 1.347 410 I CB -1.121 36.866 38.000 -0.021 0.000 1.044 410 I HN 0.297 nan 8.210 nan 0.000 0.408 411 E N 1.191 121.385 120.200 -0.010 0.000 2.038 411 E HA -0.233 4.119 4.350 0.003 0.000 0.195 411 E C 2.104 178.695 176.600 -0.015 0.000 1.000 411 E CA 1.611 58.005 56.400 -0.010 0.000 0.803 411 E CB -0.047 29.651 29.700 -0.003 0.000 0.750 411 E HN 0.419 nan 8.360 nan 0.000 0.448 412 E N -0.047 120.142 120.200 -0.019 0.000 2.070 412 E HA -0.235 4.117 4.350 0.003 0.000 0.197 412 E C 2.242 178.824 176.600 -0.029 0.000 1.004 412 E CA 1.391 57.775 56.400 -0.026 0.000 0.805 412 E CB -0.242 29.437 29.700 -0.035 0.000 0.744 412 E HN 0.322 nan 8.360 nan 0.000 0.451 413 L N 0.813 122.017 121.223 -0.033 0.000 2.083 413 L HA -0.206 4.136 4.340 0.003 0.000 0.209 413 L C 2.676 179.535 176.870 -0.019 0.000 1.083 413 L CA 1.190 56.009 54.840 -0.034 0.000 0.752 413 L CB -0.429 41.603 42.059 -0.045 0.000 0.899 413 L HN 0.105 nan 8.230 nan 0.000 0.433 414 K N 0.038 120.429 120.400 -0.015 0.000 2.026 414 K HA -0.199 4.122 4.320 0.003 0.000 0.208 414 K C 2.034 178.631 176.600 -0.004 0.000 1.048 414 K CA 1.308 57.592 56.287 -0.006 0.000 0.929 414 K CB 0.126 32.622 32.500 -0.008 0.000 0.713 414 K HN 0.204 nan 8.250 nan 0.000 0.439 415 E N 1.024 121.219 120.200 -0.008 0.000 2.012 415 E HA -0.197 4.155 4.350 0.003 0.000 0.197 415 E C 1.732 178.329 176.600 -0.005 0.000 1.007 415 E CA 1.548 57.944 56.400 -0.007 0.000 0.816 415 E CB -0.762 28.931 29.700 -0.012 0.000 0.762 415 E HN 0.432 nan 8.360 nan 0.000 0.451 416 N N 0.129 118.823 118.700 -0.010 0.000 2.586 416 N HA -0.095 4.647 4.740 0.003 0.000 0.191 416 N C 0.585 176.098 175.510 0.004 0.000 1.085 416 N CA 0.723 53.769 53.050 -0.007 0.000 0.921 416 N CB -0.118 38.359 38.487 -0.015 0.000 0.954 416 N HN 0.317 nan 8.380 nan 0.000 0.448 417 G N 0.380 109.184 108.800 0.007 0.000 2.333 417 G HA2 -0.221 3.741 3.960 0.003 0.000 0.296 417 G HA3 -0.221 3.741 3.960 0.003 0.000 0.296 417 G C 0.533 175.451 174.900 0.029 0.000 1.059 417 G CA -0.006 45.105 45.100 0.018 0.000 1.050 417 G HN 0.241 nan 8.290 nan 0.000 0.508 418 I N -0.763 119.820 120.570 0.022 0.000 3.300 418 I HA 0.329 4.501 4.170 0.003 0.000 0.279 418 I C 1.455 177.593 176.117 0.034 0.000 1.172 418 I CA 1.279 62.598 61.300 0.031 0.000 1.431 418 I CB -0.486 37.513 38.000 -0.002 0.000 1.240 418 I HN 0.561 nan 8.210 nan 0.000 0.453 419 I N -1.450 119.128 120.570 0.013 0.000 3.102 419 I HA 0.583 4.755 4.170 0.003 0.000 0.310 419 I C -1.449 174.686 176.117 0.029 0.000 1.246 419 I CA -0.833 60.480 61.300 0.022 0.000 0.979 419 I CB 2.770 40.754 38.000 -0.027 0.000 1.267 419 I HN -0.223 nan 8.210 nan 0.000 0.451 420 L N 2.329 123.583 121.223 0.051 0.000 2.436 420 L HA 0.508 4.850 4.340 0.003 0.000 0.268 420 L C -0.456 176.445 176.870 0.051 0.000 0.974 420 L CA -0.765 54.100 54.840 0.043 0.000 0.826 420 L CB 2.134 44.223 42.059 0.051 0.000 1.291 420 L HN 0.628 nan 8.230 nan 0.000 0.406 421 K N 1.672 122.083 120.400 0.018 0.000 2.378 421 K HA 0.339 4.661 4.320 0.003 0.000 0.288 421 K C 0.210 176.824 176.600 0.023 0.000 1.057 421 K CA 0.049 56.340 56.287 0.006 0.000 0.971 421 K CB 0.979 33.432 32.500 -0.077 0.000 0.975 421 K HN 0.816 nan 8.250 nan 0.000 0.475 422 G N 3.089 111.943 108.800 0.091 0.000 2.849 422 G HA2 0.149 4.111 3.960 0.003 0.000 0.174 422 G HA3 0.149 4.111 3.960 0.003 0.000 0.174 422 G C -0.784 174.221 174.900 0.175 0.000 1.370 422 G CA -0.605 44.565 45.100 0.116 0.000 1.040 422 G HN 0.689 nan 8.290 nan 0.000 0.582 423 K N -0.014 120.495 120.400 0.183 0.000 2.336 423 K HA 0.220 4.542 4.320 0.003 0.000 0.262 423 K C 0.341 177.117 176.600 0.292 0.000 0.992 423 K CA -0.186 56.226 56.287 0.209 0.000 0.927 423 K CB 0.770 33.356 32.500 0.145 0.000 0.956 423 K HN 0.546 nan 8.250 nan 0.000 0.495 424 K N 0.733 121.282 120.400 0.249 0.000 2.098 424 K HA 0.157 4.479 4.320 0.003 0.000 0.244 424 K C -0.933 175.678 176.600 0.018 0.000 1.014 424 K CA -0.598 55.712 56.287 0.038 0.000 0.917 424 K CB 1.152 33.554 32.500 -0.162 0.000 1.072 424 K HN 0.826 nan 8.250 nan 0.000 0.477 425 E N 1.719 121.893 120.200 -0.044 0.000 2.372 425 E HA 0.334 4.686 4.350 0.003 0.000 0.279 425 E C -1.638 174.985 176.600 0.039 0.000 0.946 425 E CA -0.741 55.682 56.400 0.038 0.000 0.769 425 E CB 1.535 31.296 29.700 0.101 0.000 1.230 425 E HN 0.627 nan 8.360 nan 0.000 0.442 426 I N 3.395 123.998 120.570 0.056 0.000 2.436 426 I HA 0.239 4.411 4.170 0.003 0.000 0.289 426 I C -0.018 176.159 176.117 0.100 0.000 1.010 426 I CA -0.433 60.907 61.300 0.067 0.000 1.098 426 I CB 1.723 39.733 38.000 0.016 0.000 1.266 426 I HN 0.610 nan 8.210 nan 0.000 0.434 427 D N 3.781 124.271 120.400 0.150 0.000 2.455 427 D HA 0.093 4.735 4.640 0.003 0.000 0.228 427 D C -0.202 176.155 176.300 0.095 0.000 1.070 427 D CA 0.640 54.709 54.000 0.115 0.000 0.881 427 D CB 0.720 41.567 40.800 0.078 0.000 1.087 427 D HN 0.485 nan 8.370 nan 0.000 0.498 428 N N -1.199 117.558 118.700 0.095 0.000 2.493 428 N HA 0.315 5.057 4.740 0.003 0.000 0.279 428 N C -0.023 175.519 175.510 0.054 0.000 1.082 428 N CA -0.009 53.080 53.050 0.066 0.000 0.963 428 N CB 1.820 40.349 38.487 0.070 0.000 1.627 428 N HN -0.058 nan 8.380 nan 0.000 0.499 429 G N 2.189 111.007 108.800 0.030 0.000 2.160 429 G HA2 -0.282 3.679 3.960 0.003 0.000 0.287 429 G HA3 -0.282 3.679 3.960 0.003 0.000 0.287 429 G C -0.289 174.607 174.900 -0.007 0.000 0.691 429 G CA 1.124 46.230 45.100 0.010 0.000 0.786 429 G HN 0.475 nan 8.290 nan 0.000 0.466 430 K N -0.483 119.924 120.400 0.011 0.000 2.378 430 K HA 0.370 4.692 4.320 0.003 0.000 0.252 430 K C -0.109 176.411 176.600 -0.133 0.000 0.931 430 K CA -0.869 55.372 56.287 -0.075 0.000 0.794 430 K CB 2.108 34.591 32.500 -0.028 0.000 1.181 430 K HN 0.037 nan 8.250 nan 0.000 0.425 431 K N 3.025 123.237 120.400 -0.312 0.000 2.258 431 K HA 0.256 4.578 4.320 0.003 0.000 0.284 431 K C -1.283 174.972 176.600 -0.575 0.000 1.051 431 K CA -0.185 55.901 56.287 -0.334 0.000 0.923 431 K CB 0.492 32.820 32.500 -0.288 0.000 1.046 431 K HN 0.455 nan 8.250 nan 0.000 0.474 432 Y N 1.920 122.062 120.300 -0.263 0.000 2.576 432 Y HA 0.335 4.887 4.550 0.003 0.000 0.346 432 Y C -1.006 174.725 175.900 -0.282 0.000 1.018 432 Y CA -0.779 57.184 58.100 -0.228 0.000 1.050 432 Y CB 1.740 40.066 38.460 -0.223 0.000 1.280 432 Y HN 0.420 nan 8.280 nan 0.000 0.474 433 Y N 1.699 122.078 120.300 0.132 0.000 2.338 433 Y HA 0.405 4.956 4.550 0.003 0.000 0.333 433 Y C -0.756 175.209 175.900 0.108 0.000 0.968 433 Y CA -0.999 57.159 58.100 0.096 0.000 1.123 433 Y CB 1.397 39.894 38.460 0.060 0.000 1.165 433 Y HN 0.390 nan 8.280 nan 0.000 0.452 434 L N 4.416 125.819 121.223 0.300 0.000 2.483 434 L HA 0.110 4.452 4.340 0.003 0.000 0.276 434 L C -0.629 176.385 176.870 0.240 0.000 1.213 434 L CA 0.786 55.782 54.840 0.261 0.000 0.843 434 L CB 0.234 42.443 42.059 0.250 0.000 1.107 434 L HN 0.495 nan 8.230 nan 0.000 0.487 435 L N 3.388 124.768 121.223 0.262 0.000 2.343 435 L HA 0.423 4.765 4.340 0.003 0.000 0.278 435 L C -0.336 176.702 176.870 0.281 0.000 0.996 435 L CA -0.669 54.301 54.840 0.216 0.000 0.831 435 L CB 1.749 43.916 42.059 0.180 0.000 1.232 435 L HN 0.589 nan 8.230 nan 0.000 0.413 436 E N 1.567 121.895 120.200 0.214 0.000 2.254 436 E HA 0.710 5.062 4.350 0.003 0.000 0.261 436 E C -0.567 176.174 176.600 0.234 0.000 1.051 436 E CA -0.424 56.123 56.400 0.244 0.000 0.902 436 E CB 1.860 31.665 29.700 0.176 0.000 1.168 436 E HN 0.528 nan 8.360 nan 0.000 0.423 437 S N -0.468 115.397 115.700 0.275 0.000 2.542 437 S HA 0.131 4.603 4.470 0.003 0.000 0.276 437 S C -0.149 174.591 174.600 0.235 0.000 1.148 437 S CA -0.938 57.420 58.200 0.264 0.000 0.886 437 S CB 0.431 63.861 63.200 0.384 0.000 1.109 437 S HN 0.698 nan 8.310 nan 0.000 0.458 438 N N 2.065 120.867 118.700 0.169 0.000 2.666 438 N HA -0.134 4.608 4.740 0.003 0.000 0.194 438 N C 0.306 175.881 175.510 0.108 0.000 1.220 438 N CA -0.120 52.999 53.050 0.116 0.000 0.928 438 N CB -0.295 38.239 38.487 0.078 0.000 0.997 438 N HN 0.674 nan 8.380 nan 0.000 0.447 439 N N 1.689 120.496 118.700 0.179 0.000 2.508 439 N HA -0.072 4.670 4.740 0.003 0.000 0.264 439 N C 0.839 176.419 175.510 0.117 0.000 1.216 439 N CA 0.002 53.130 53.050 0.132 0.000 0.943 439 N CB 1.025 39.686 38.487 0.290 0.000 1.113 439 N HN 0.339 nan 8.380 nan 0.000 0.447 440 Q N 2.054 121.888 119.800 0.057 0.000 2.317 440 Q HA 0.063 4.405 4.340 0.003 0.000 0.220 440 Q C 1.033 177.011 176.000 -0.036 0.000 0.873 440 Q CA 0.526 56.339 55.803 0.016 0.000 0.936 440 Q CB -0.023 28.713 28.738 -0.004 0.000 1.105 440 Q HN 0.436 nan 8.270 nan 0.000 0.520 441 V N -0.243 119.650 119.914 -0.035 0.000 2.575 441 V HA 0.097 4.219 4.120 0.003 0.000 0.242 441 V C 0.495 176.332 176.094 -0.429 0.000 1.045 441 V CA 0.876 63.032 62.300 -0.241 0.000 1.065 441 V CB -0.294 31.359 31.823 -0.284 0.000 0.717 441 V HN 0.132 nan 8.190 nan 0.000 0.467 442 Y N -0.191 120.075 120.300 -0.057 0.000 2.534 442 Y HA 0.655 5.207 4.550 0.003 0.000 0.329 442 Y C 0.177 175.828 175.900 -0.415 0.000 1.154 442 Y CA -1.000 56.945 58.100 -0.258 0.000 1.192 442 Y CB 1.211 39.538 38.460 -0.223 0.000 1.275 442 Y HN 0.029 nan 8.280 nan 0.000 0.491 443 E N 1.179 121.134 120.200 -0.408 0.000 2.256 443 E HA 0.516 4.868 4.350 0.003 0.000 0.268 443 E C -2.077 174.417 176.600 -0.178 0.000 0.877 443 E CA -0.540 55.705 56.400 -0.258 0.000 0.757 443 E CB 1.071 30.648 29.700 -0.204 0.000 1.183 443 E HN 0.450 nan 8.360 nan 0.000 0.418 444 F N 2.589 122.820 119.950 0.468 0.000 2.546 444 F HA 0.612 5.141 4.527 0.003 0.000 0.320 444 F C 0.266 176.275 175.800 0.348 0.000 1.076 444 F CA -0.889 57.394 58.000 0.472 0.000 0.928 444 F CB 1.639 40.794 39.000 0.260 0.000 1.189 444 F HN 0.422 nan 8.300 nan 0.000 0.465 445 R N 1.733 122.408 120.500 0.292 0.000 2.799 445 R HA 0.863 5.205 4.340 0.003 0.000 0.270 445 R C -2.163 174.172 176.300 0.058 0.000 1.010 445 R CA -0.928 55.202 56.100 0.048 0.000 0.916 445 R CB 2.510 32.575 30.300 -0.392 0.000 1.228 445 R HN 0.834 nan 8.270 nan 0.000 0.469 446 I N 1.210 121.865 120.570 0.141 0.000 2.608 446 I HA 0.321 4.493 4.170 0.003 0.000 0.295 446 I C -0.526 175.692 176.117 0.169 0.000 1.049 446 I CA -0.717 60.667 61.300 0.141 0.000 1.063 446 I CB 2.472 40.531 38.000 0.099 0.000 1.248 446 I HN 0.926 nan 8.210 nan 0.000 0.424 447 S N 4.714 120.455 115.700 0.069 0.000 2.548 447 S HA 0.053 4.525 4.470 0.003 0.000 0.277 447 S C 0.726 175.238 174.600 -0.146 0.000 1.315 447 S CA -0.180 57.882 58.200 -0.230 0.000 1.050 447 S CB 1.009 64.077 63.200 -0.220 0.000 0.918 447 S HN 0.816 nan 8.310 nan 0.000 0.497 448 D N 2.899 123.173 120.400 -0.211 0.000 2.194 448 D HA -0.080 4.562 4.640 0.003 0.000 0.204 448 D C 1.436 177.699 176.300 -0.062 0.000 0.964 448 D CA 1.104 55.070 54.000 -0.057 0.000 0.846 448 D CB 0.118 40.869 40.800 -0.081 0.000 0.962 448 D HN 0.835 nan 8.370 nan 0.000 0.490 449 E N 0.355 120.475 120.200 -0.134 0.000 1.998 449 E HA -0.180 4.171 4.350 0.003 0.000 0.196 449 E C 1.626 178.192 176.600 -0.057 0.000 1.003 449 E CA 1.469 57.815 56.400 -0.090 0.000 0.829 449 E CB -0.144 29.485 29.700 -0.118 0.000 0.777 449 E HN 0.331 nan 8.360 nan 0.000 0.460 450 N N -0.057 118.599 118.700 -0.074 0.000 2.353 450 N HA -0.015 4.727 4.740 0.003 0.000 0.185 450 N C -0.224 175.246 175.510 -0.066 0.000 1.098 450 N CA 0.184 53.199 53.050 -0.057 0.000 0.872 450 N CB 0.228 38.682 38.487 -0.054 0.000 0.970 450 N HN 0.029 nan 8.380 nan 0.000 0.467 451 N N 0.162 118.821 118.700 -0.068 0.000 2.776 451 N HA -0.163 4.579 4.740 0.003 0.000 0.249 451 N C -1.316 174.156 175.510 -0.063 0.000 1.111 451 N CA 0.676 53.681 53.050 -0.074 0.000 0.711 451 N CB -1.399 37.006 38.487 -0.136 0.000 1.065 451 N HN 0.648 nan 8.380 nan 0.000 0.556 452 E N 0.035 120.211 120.200 -0.040 0.000 2.301 452 E HA 0.389 4.741 4.350 0.003 0.000 0.275 452 E C 0.148 176.757 176.600 0.014 0.000 1.030 452 E CA -0.524 55.862 56.400 -0.024 0.000 0.852 452 E CB 1.547 31.242 29.700 -0.009 0.000 1.060 452 E HN -0.049 nan 8.360 nan 0.000 0.401 453 V N 3.108 123.024 119.914 0.003 0.000 2.481 453 V HA 0.195 4.317 4.120 0.003 0.000 0.286 453 V C 0.021 176.168 176.094 0.089 0.000 1.042 453 V CA -0.542 61.782 62.300 0.040 0.000 0.928 453 V CB 1.218 33.043 31.823 0.003 0.000 0.986 453 V HN 0.649 nan 8.190 nan 0.000 0.462 454 Q N 3.238 123.112 119.800 0.122 0.000 2.433 454 Q HA 0.711 5.053 4.340 0.003 0.000 0.279 454 Q C -1.502 174.833 176.000 0.559 0.000 1.105 454 Q CA -0.802 55.148 55.803 0.246 0.000 0.815 454 Q CB 3.190 31.926 28.738 -0.003 0.000 1.403 454 Q HN 0.870 nan 8.270 nan 0.000 0.435 455 Y N -1.614 119.003 120.300 0.529 0.000 2.597 455 Y HA 0.755 5.307 4.550 0.003 0.000 0.340 455 Y C -1.488 174.743 175.900 0.551 0.000 1.097 455 Y CA -1.267 57.194 58.100 0.601 0.000 1.037 455 Y CB 1.833 40.498 38.460 0.341 0.000 1.305 455 Y HN 0.644 nan 8.280 nan 0.000 0.463 456 K N -0.102 120.298 120.400 -0.002 0.000 2.533 456 K HA 0.585 4.907 4.320 0.003 0.000 0.272 456 K C -1.405 174.869 176.600 -0.544 0.000 0.985 456 K CA -0.780 55.279 56.287 -0.381 0.000 0.876 456 K CB 2.122 34.187 32.500 -0.726 0.000 1.452 456 K HN 0.812 nan 8.250 nan 0.000 0.439 457 T N -0.127 113.926 114.554 -0.835 0.000 2.897 457 T HA 0.260 4.612 4.350 0.003 0.000 0.294 457 T C 0.112 174.487 174.700 -0.542 0.000 1.004 457 T CA -0.900 60.738 62.100 -0.770 0.000 1.106 457 T CB 0.734 69.062 68.868 -0.900 0.000 0.949 457 T HN 0.446 nan 8.240 nan 0.000 0.520 458 K N 1.675 121.814 120.400 -0.435 0.000 2.187 458 K HA 0.126 4.448 4.320 0.003 0.000 0.247 458 K C 0.450 176.884 176.600 -0.277 0.000 1.019 458 K CA -0.401 55.699 56.287 -0.312 0.000 0.893 458 K CB 0.479 32.845 32.500 -0.223 0.000 1.025 458 K HN 0.796 nan 8.250 nan 0.000 0.500 459 E N -0.275 119.798 120.200 -0.213 0.000 2.465 459 E HA 0.010 4.362 4.350 0.003 0.000 0.260 459 E C 0.910 177.419 176.600 -0.152 0.000 0.980 459 E CA 1.336 57.633 56.400 -0.172 0.000 0.927 459 E CB -0.039 29.583 29.700 -0.131 0.000 0.934 459 E HN 0.688 nan 8.360 nan 0.000 0.459 460 G N 3.876 112.590 108.800 -0.143 0.000 2.284 460 G HA2 -0.338 3.623 3.960 0.003 0.000 0.268 460 G HA3 -0.338 3.623 3.960 0.003 0.000 0.268 460 G C 0.285 175.103 174.900 -0.136 0.000 0.980 460 G CA 0.776 45.804 45.100 -0.121 0.000 0.631 460 G HN 0.442 nan 8.290 nan 0.000 0.548 461 K N 0.164 120.460 120.400 -0.174 0.000 2.258 461 K HA 0.607 4.928 4.320 0.003 0.000 0.264 461 K C 0.265 176.734 176.600 -0.217 0.000 1.007 461 K CA -0.400 55.773 56.287 -0.191 0.000 0.941 461 K CB 1.153 33.515 32.500 -0.231 0.000 0.966 461 K HN 0.361 nan 8.250 nan 0.000 0.480 462 I N 0.966 121.423 120.570 -0.188 0.000 2.608 462 I HA 0.134 4.306 4.170 0.003 0.000 0.295 462 I C 0.022 176.040 176.117 -0.165 0.000 1.049 462 I CA -0.473 60.725 61.300 -0.171 0.000 1.063 462 I CB 2.150 40.088 38.000 -0.104 0.000 1.248 462 I HN 0.492 nan 8.210 nan 0.000 0.424 463 T N 4.729 119.197 114.554 -0.143 0.000 2.802 463 T HA 0.045 4.397 4.350 0.003 0.000 0.305 463 T C 1.465 176.177 174.700 0.019 0.000 1.053 463 T CA -0.594 61.483 62.100 -0.039 0.000 1.058 463 T CB 1.224 70.155 68.868 0.105 0.000 0.988 463 T HN 0.404 nan 8.240 nan 0.000 0.539 464 V N 1.431 121.391 119.914 0.078 0.000 2.287 464 V HA -0.129 3.992 4.120 0.003 0.000 0.248 464 V C 2.305 178.427 176.094 0.047 0.000 1.053 464 V CA 1.664 63.989 62.300 0.043 0.000 1.027 464 V CB -0.791 31.064 31.823 0.054 0.000 0.646 464 V HN 0.702 nan 8.190 nan 0.000 0.447 465 L N 0.891 122.166 121.223 0.085 0.000 2.675 465 L HA 0.212 4.554 4.340 0.003 0.000 0.238 465 L C 1.385 178.290 176.870 0.058 0.000 1.155 465 L CA 0.669 55.553 54.840 0.073 0.000 0.881 465 L CB -1.146 40.972 42.059 0.098 0.000 1.008 465 L HN 0.615 nan 8.230 nan 0.000 0.443 466 G N 1.161 109.985 108.800 0.041 0.000 2.385 466 G HA2 -0.238 3.724 3.960 0.003 0.000 0.294 466 G HA3 -0.238 3.724 3.960 0.003 0.000 0.294 466 G C -0.187 174.735 174.900 0.037 0.000 1.070 466 G CA 0.026 45.138 45.100 0.019 0.000 1.172 466 G HN 0.485 nan 8.290 nan 0.000 0.516 467 E N -0.468 119.764 120.200 0.053 0.000 2.393 467 E HA 0.812 5.164 4.350 0.003 0.000 0.265 467 E C 0.070 176.670 176.600 0.001 0.000 0.941 467 E CA -0.957 55.506 56.400 0.104 0.000 0.801 467 E CB 1.611 31.469 29.700 0.264 0.000 1.313 467 E HN 0.530 nan 8.360 nan 0.000 0.435 468 K N 0.726 121.145 120.400 0.032 0.000 2.580 468 K HA 0.441 4.763 4.320 0.003 0.000 0.258 468 K C -1.701 174.878 176.600 -0.035 0.000 0.936 468 K CA -0.733 55.428 56.287 -0.211 0.000 0.852 468 K CB 0.782 33.177 32.500 -0.176 0.000 1.329 468 K HN 0.452 nan 8.250 nan 0.000 0.430 469 F N -1.009 118.859 119.950 -0.137 0.000 2.713 469 F HA 0.515 5.044 4.527 0.003 0.000 0.311 469 F C -0.793 174.891 175.800 -0.194 0.000 1.141 469 F CA -1.102 56.819 58.000 -0.132 0.000 0.939 469 F CB 0.683 39.619 39.000 -0.106 0.000 1.325 469 F HN 0.600 nan 8.300 nan 0.000 0.453 470 N N -0.189 118.571 118.700 0.099 0.000 2.531 470 N HA 0.329 5.071 4.740 0.003 0.000 0.301 470 N C -1.250 174.310 175.510 0.082 0.000 1.310 470 N CA -0.763 52.246 53.050 -0.069 0.000 0.949 470 N CB 0.536 38.989 38.487 -0.057 0.000 1.111 470 N HN 0.711 nan 8.380 nan 0.000 0.565 471 W N 0.817 122.127 121.300 0.016 0.000 2.343 471 W HA 0.097 4.759 4.660 0.003 0.000 0.337 471 W C 0.537 177.079 176.519 0.039 0.000 1.320 471 W CA -0.082 57.267 57.345 0.008 0.000 1.290 471 W CB 0.274 29.690 29.460 -0.073 0.000 1.206 471 W HN 0.424 nan 8.180 nan 0.000 0.565 472 R N 1.806 122.556 120.500 0.416 0.000 2.664 472 R HA 0.300 4.642 4.340 0.003 0.000 0.260 472 R C -1.198 175.307 176.300 0.343 0.000 1.062 472 R CA -1.256 54.993 56.100 0.250 0.000 0.902 472 R CB 0.344 30.701 30.300 0.095 0.000 1.258 472 R HN 0.270 nan 8.270 nan 0.000 0.465 473 N N 1.056 119.886 118.700 0.217 0.000 2.441 473 N HA 0.139 4.881 4.740 0.003 0.000 0.251 473 N C -0.448 175.195 175.510 0.221 0.000 1.242 473 N CA 0.130 53.289 53.050 0.183 0.000 0.898 473 N CB 0.465 38.997 38.487 0.076 0.000 1.100 473 N HN 0.441 nan 8.380 nan 0.000 0.443 474 I N 1.931 122.551 120.570 0.083 0.000 2.291 474 I HA 0.082 4.254 4.170 0.003 0.000 0.290 474 I C 0.345 176.415 176.117 -0.078 0.000 1.050 474 I CA -0.263 60.981 61.300 -0.093 0.000 1.245 474 I CB 0.288 38.132 38.000 -0.261 0.000 1.405 474 I HN 0.357 nan 8.210 nan 0.000 0.478 475 E N 5.663 125.847 120.200 -0.027 0.000 2.319 475 E HA 0.494 4.846 4.350 0.003 0.000 0.268 475 E C -0.872 175.708 176.600 -0.033 0.000 1.050 475 E CA -0.622 55.745 56.400 -0.054 0.000 0.878 475 E CB 1.980 31.624 29.700 -0.094 0.000 1.066 475 E HN 0.368 nan 8.360 nan 0.000 0.406 476 V N -0.585 119.285 119.914 -0.075 0.000 2.841 476 V HA 0.376 4.498 4.120 0.003 0.000 0.310 476 V C -0.243 175.837 176.094 -0.024 0.000 1.090 476 V CA -1.404 60.861 62.300 -0.058 0.000 0.930 476 V CB 1.613 33.322 31.823 -0.190 0.000 1.014 476 V HN 0.574 nan 8.190 nan 0.000 0.425 477 M N 2.773 122.399 119.600 0.043 0.000 2.251 477 M HA 0.618 5.100 4.480 0.003 0.000 0.343 477 M C 0.238 176.544 176.300 0.009 0.000 1.245 477 M CA 0.728 56.059 55.300 0.051 0.000 1.061 477 M CB 0.189 32.837 32.600 0.078 0.000 1.723 477 M HN 1.167 nan 8.290 nan 0.000 0.449 478 A N 3.643 126.462 122.820 -0.003 0.000 2.594 478 A HA 0.805 5.127 4.320 0.003 0.000 0.291 478 A C -0.800 176.778 177.584 -0.010 0.000 1.105 478 A CA -0.962 51.067 52.037 -0.015 0.000 0.694 478 A CB 1.756 20.730 19.000 -0.042 0.000 1.291 478 A HN 0.787 nan 8.150 nan 0.000 0.410 479 K N 0.552 120.946 120.400 -0.011 0.000 2.281 479 K HA 0.595 4.917 4.320 0.003 0.000 0.242 479 K C -0.525 176.066 176.600 -0.015 0.000 0.971 479 K CA -0.824 55.455 56.287 -0.012 0.000 0.834 479 K CB 1.261 33.754 32.500 -0.011 0.000 1.181 479 K HN 0.443 nan 8.250 nan 0.000 0.435 480 N N 1.520 120.212 118.700 -0.013 0.000 2.422 480 N HA 0.164 4.906 4.740 0.003 0.000 0.264 480 N C -1.510 173.993 175.510 -0.013 0.000 1.063 480 N CA -0.406 52.636 53.050 -0.013 0.000 0.959 480 N CB 1.042 39.524 38.487 -0.008 0.000 1.087 480 N HN 0.456 nan 8.380 nan 0.000 0.483 481 V N 4.012 123.917 119.914 -0.016 0.000 2.380 481 V HA 0.257 4.379 4.120 0.003 0.000 0.286 481 V C -0.108 175.975 176.094 -0.018 0.000 1.015 481 V CA -0.769 61.521 62.300 -0.017 0.000 0.834 481 V CB 0.993 32.803 31.823 -0.021 0.000 1.009 481 V HN 0.730 nan 8.190 nan 0.000 0.428 482 E N 3.518 123.709 120.200 -0.015 0.000 2.320 482 E HA -0.282 4.070 4.350 0.003 0.000 0.234 482 E C 1.330 177.921 176.600 -0.015 0.000 1.183 482 E CA 0.931 57.323 56.400 -0.014 0.000 0.713 482 E CB -1.318 28.372 29.700 -0.017 0.000 1.226 482 E HN 1.621 nan 8.360 nan 0.000 0.382 483 G N -1.800 106.992 108.800 -0.014 0.000 2.245 483 G HA2 -0.391 3.571 3.960 0.003 0.000 0.264 483 G HA3 -0.391 3.571 3.960 0.003 0.000 0.264 483 G C 0.447 175.336 174.900 -0.019 0.000 0.985 483 G CA 0.451 45.542 45.100 -0.015 0.000 0.625 483 G HN 0.395 nan 8.290 nan 0.000 0.536 484 V N 1.143 121.044 119.914 -0.021 0.000 2.547 484 V HA 0.674 4.796 4.120 0.003 0.000 0.299 484 V C 0.249 176.326 176.094 -0.028 0.000 1.040 484 V CA -0.952 61.332 62.300 -0.026 0.000 0.913 484 V CB 1.782 33.589 31.823 -0.028 0.000 0.992 484 V HN 0.217 nan 8.190 nan 0.000 0.449 485 L N 5.669 126.871 121.223 -0.034 0.000 2.261 485 L HA 0.411 4.753 4.340 0.003 0.000 0.289 485 L C 0.203 177.048 176.870 -0.042 0.000 1.059 485 L CA 0.338 55.156 54.840 -0.037 0.000 0.816 485 L CB 0.436 42.468 42.059 -0.045 0.000 1.191 485 L HN 0.543 nan 8.230 nan 0.000 0.431 486 K N 6.515 126.895 120.400 -0.034 0.000 2.244 486 K HA 0.493 4.815 4.320 0.003 0.000 0.260 486 K C -2.435 174.150 176.600 -0.025 0.000 0.951 486 K CA -1.753 54.515 56.287 -0.032 0.000 0.826 486 K CB 1.825 34.311 32.500 -0.024 0.000 1.108 486 K HN 0.324 nan 8.250 nan 0.000 0.433 487 P HA 0.038 nan 4.420 nan 0.000 0.268 487 P C -0.655 176.688 177.300 0.071 0.000 1.208 487 P CA 0.069 63.154 63.100 -0.025 0.000 0.777 487 P CB 0.762 32.384 31.700 -0.130 0.000 0.875 488 L N 0.877 122.160 121.223 0.100 0.000 2.313 488 L HA 0.735 5.077 4.340 0.003 0.000 0.268 488 L C 0.960 177.928 176.870 0.163 0.000 1.010 488 L CA -0.486 54.418 54.840 0.108 0.000 0.814 488 L CB 1.873 43.969 42.059 0.060 0.000 1.304 488 L HN 0.428 nan 8.230 nan 0.000 0.441 489 T N -0.339 114.263 114.554 0.080 0.000 2.792 489 T HA 0.649 5.001 4.350 0.003 0.000 0.303 489 T C -1.089 173.611 174.700 0.001 0.000 1.310 489 T CA -0.230 61.883 62.100 0.023 0.000 1.007 489 T CB 1.502 70.337 68.868 -0.054 0.000 1.335 489 T HN 0.736 nan 8.240 nan 0.000 0.504 490 A N 2.610 125.422 122.820 -0.012 0.000 2.561 490 A HA 0.437 4.758 4.320 0.003 0.000 0.234 490 A C 0.608 178.193 177.584 0.001 0.000 1.055 490 A CA 0.267 52.310 52.037 0.010 0.000 0.756 490 A CB -0.327 18.685 19.000 0.020 0.000 0.986 490 A HN 0.838 nan 8.150 nan 0.000 0.505 491 D N 0.239 120.659 120.400 0.034 0.000 2.530 491 D HA 0.217 4.859 4.640 0.003 0.000 0.282 491 D C -0.914 175.492 176.300 0.177 0.000 1.204 491 D CA -0.298 53.706 54.000 0.007 0.000 1.093 491 D CB 0.104 40.943 40.800 0.065 0.000 1.154 491 D HN 0.363 nan 8.370 nan 0.000 0.593 492 Y N 0.455 120.791 120.300 0.059 0.000 2.958 492 Y HA 0.213 4.764 4.550 0.003 0.000 0.336 492 Y C -0.146 175.878 175.900 0.206 0.000 1.160 492 Y CA -1.180 56.993 58.100 0.121 0.000 1.292 492 Y CB -0.540 38.000 38.460 0.134 0.000 1.306 492 Y HN 0.110 nan 8.280 nan 0.000 0.547 493 D N 3.323 123.916 120.400 0.321 0.000 2.389 493 D HA 0.027 4.669 4.640 0.003 0.000 0.263 493 D C 0.159 176.574 176.300 0.191 0.000 1.255 493 D CA 0.429 54.548 54.000 0.199 0.000 0.914 493 D CB 1.340 42.266 40.800 0.209 0.000 1.116 493 D HN 0.388 nan 8.370 nan 0.000 0.502 494 L N 3.129 124.341 121.223 -0.019 0.000 2.367 494 L HA 0.041 4.383 4.340 0.003 0.000 0.275 494 L C 1.317 178.132 176.870 -0.091 0.000 1.129 494 L CA -0.523 54.197 54.840 -0.199 0.000 0.839 494 L CB 0.761 42.587 42.059 -0.389 0.000 1.133 494 L HN 0.405 nan 8.230 nan 0.000 0.453 495 F N 3.565 123.417 119.950 -0.164 0.000 2.094 495 F HA 0.237 4.766 4.527 0.003 0.000 0.291 495 F C 0.891 176.611 175.800 -0.133 0.000 1.109 495 F CA 0.892 58.853 58.000 -0.065 0.000 1.221 495 F CB 0.318 39.330 39.000 0.020 0.000 1.014 495 F HN 0.475 nan 8.300 nan 0.000 0.473 496 A N -0.454 122.306 122.820 -0.099 0.000 2.610 496 A HA 0.639 4.961 4.320 0.003 0.000 0.291 496 A C -1.917 175.587 177.584 -0.133 0.000 1.086 496 A CA -0.651 51.237 52.037 -0.248 0.000 0.677 496 A CB 0.889 19.782 19.000 -0.177 0.000 1.278 496 A HN 0.152 nan 8.150 nan 0.000 0.414 497 L N 0.531 121.674 121.223 -0.133 0.000 2.439 497 L HA 0.701 5.043 4.340 0.003 0.000 0.270 497 L C -0.068 176.918 176.870 0.194 0.000 0.972 497 L CA -0.491 54.383 54.840 0.056 0.000 0.836 497 L CB 2.150 44.265 42.059 0.094 0.000 1.255 497 L HN 0.949 nan 8.230 nan 0.000 0.404 498 A N 5.251 128.212 122.820 0.234 0.000 2.431 498 A HA 0.725 5.047 4.320 0.003 0.000 0.318 498 A C -2.646 175.083 177.584 0.243 0.000 1.330 498 A CA -1.411 50.783 52.037 0.261 0.000 0.804 498 A CB 0.430 19.611 19.000 0.302 0.000 1.135 498 A HN 0.291 nan 8.150 nan 0.000 0.483 499 P HA 0.181 nan 4.420 nan 0.000 0.278 499 P C 0.238 177.709 177.300 0.284 0.000 1.238 499 P CA -0.001 63.162 63.100 0.105 0.000 0.794 499 P CB 1.296 32.846 31.700 -0.250 0.000 0.955 500 S N 2.861 118.750 115.700 0.316 0.000 2.544 500 S HA -0.003 4.469 4.470 0.003 0.000 0.290 500 S C 1.595 176.167 174.600 -0.048 0.000 1.276 500 S CA -0.536 57.752 58.200 0.146 0.000 1.075 500 S CB -0.233 62.998 63.200 0.052 0.000 0.849 500 S HN 0.471 nan 8.310 nan 0.000 0.494 501 L N 2.809 123.952 121.223 -0.133 0.000 2.197 501 L HA -0.207 4.135 4.340 0.003 0.000 0.215 501 L C 2.916 179.711 176.870 -0.125 0.000 1.095 501 L CA 2.034 56.803 54.840 -0.119 0.000 0.764 501 L CB -1.095 40.893 42.059 -0.119 0.000 0.897 501 L HN 1.119 nan 8.230 nan 0.000 0.436 502 T N -3.724 110.754 114.554 -0.128 0.000 2.643 502 T HA -0.244 4.108 4.350 0.003 0.000 0.264 502 T C 1.684 176.308 174.700 -0.126 0.000 1.045 502 T CA 1.151 63.178 62.100 -0.121 0.000 1.155 502 T CB -0.421 68.385 68.868 -0.103 0.000 0.863 502 T HN 0.294 nan 8.240 nan 0.000 0.420 503 E N 1.028 121.164 120.200 -0.108 0.000 2.136 503 E HA -0.152 4.200 4.350 0.003 0.000 0.202 503 E C 2.241 178.753 176.600 -0.146 0.000 1.019 503 E CA 1.486 57.819 56.400 -0.110 0.000 0.819 503 E CB -0.362 29.280 29.700 -0.097 0.000 0.739 503 E HN 0.534 nan 8.360 nan 0.000 0.458 504 I N 1.080 121.535 120.570 -0.190 0.000 2.493 504 I HA -0.218 3.954 4.170 0.003 0.000 0.254 504 I C 2.428 178.475 176.117 -0.118 0.000 1.160 504 I CA 0.989 62.181 61.300 -0.181 0.000 1.445 504 I CB -0.858 37.019 38.000 -0.205 0.000 1.086 504 I HN 0.128 nan 8.210 nan 0.000 0.433 505 K N 1.948 122.252 120.400 -0.160 0.000 1.984 505 K HA -0.233 4.089 4.320 0.003 0.000 0.209 505 K C 2.184 178.645 176.600 -0.231 0.000 1.046 505 K CA 1.578 57.716 56.287 -0.247 0.000 0.934 505 K CB -0.169 32.145 32.500 -0.309 0.000 0.717 505 K HN 0.093 nan 8.250 nan 0.000 0.438 506 K N 0.624 120.918 120.400 -0.177 0.000 2.189 506 K HA -0.291 4.031 4.320 0.003 0.000 0.207 506 K C 2.143 178.704 176.600 -0.065 0.000 1.046 506 K CA 2.004 58.216 56.287 -0.126 0.000 0.928 506 K CB -0.060 32.389 32.500 -0.085 0.000 0.720 506 K HN 0.152 nan 8.250 nan 0.000 0.458 507 Q N 0.938 120.719 119.800 -0.031 0.000 2.167 507 Q HA 0.015 4.357 4.340 0.003 0.000 0.202 507 Q C 0.186 176.275 176.000 0.149 0.000 0.970 507 Q CA 0.912 56.749 55.803 0.058 0.000 0.855 507 Q CB -0.034 28.756 28.738 0.087 0.000 0.911 507 Q HN 0.407 nan 8.270 nan 0.000 0.438 508 I N 3.059 123.685 120.570 0.093 0.000 2.692 508 I HA 0.123 4.295 4.170 0.003 0.000 0.284 508 I C -1.863 174.289 176.117 0.058 0.000 1.159 508 I CA -1.867 59.491 61.300 0.096 0.000 1.423 508 I CB 0.212 38.123 38.000 -0.148 0.000 1.380 508 I HN 0.122 nan 8.210 nan 0.000 0.580 509 P HA 0.036 nan 4.420 nan 0.000 0.276 509 P C 0.030 177.383 177.300 0.088 0.000 1.243 509 P CA -0.334 62.830 63.100 0.107 0.000 0.768 509 P CB 1.252 33.041 31.700 0.149 0.000 0.856 510 Q N 2.038 121.877 119.800 0.066 0.000 2.268 510 Q HA -0.215 4.127 4.340 0.003 0.000 0.210 510 Q C 1.217 177.318 176.000 0.168 0.000 0.988 510 Q CA 1.969 57.837 55.803 0.107 0.000 0.883 510 Q CB -0.029 28.751 28.738 0.070 0.000 0.911 510 Q HN 0.462 nan 8.270 nan 0.000 0.430 511 K N 0.395 120.866 120.400 0.118 0.000 1.991 511 K HA -0.097 4.225 4.320 0.003 0.000 0.208 511 K C 1.854 178.513 176.600 0.098 0.000 1.038 511 K CA 1.180 57.525 56.287 0.096 0.000 0.943 511 K CB -0.558 31.983 32.500 0.068 0.000 0.736 511 K HN 0.194 nan 8.250 nan 0.000 0.440 512 E N -0.626 119.625 120.200 0.085 0.000 2.233 512 E HA -0.260 4.092 4.350 0.003 0.000 0.199 512 E C 1.603 178.246 176.600 0.071 0.000 1.004 512 E CA 1.277 57.708 56.400 0.051 0.000 0.819 512 E CB -0.115 29.599 29.700 0.022 0.000 0.738 512 E HN 0.403 nan 8.360 nan 0.000 0.478 513 W N 1.629 122.881 121.300 -0.079 0.000 2.407 513 W HA -0.099 4.562 4.660 0.001 0.000 0.305 513 W C 1.783 178.267 176.519 -0.057 0.000 1.196 513 W CA 1.514 58.808 57.345 -0.084 0.000 1.311 513 W CB -0.289 29.129 29.460 -0.071 0.000 1.135 513 W HN 0.051 nan 8.180 nan 0.000 0.514 514 D N 0.268 120.698 120.400 0.051 0.000 2.116 514 D HA -0.210 4.431 4.640 0.003 0.000 0.193 514 D C 1.585 177.789 176.300 -0.159 0.000 0.998 514 D CA 1.605 55.539 54.000 -0.110 0.000 0.836 514 D CB -0.557 40.254 40.800 0.019 0.000 0.951 514 D HN 0.227 nan 8.370 nan 0.000 0.449 515 K N 0.482 120.830 120.400 -0.087 0.000 2.678 515 K HA -0.086 4.236 4.320 0.003 0.000 0.194 515 K C 1.331 177.858 176.600 -0.123 0.000 1.031 515 K CA 0.318 56.555 56.287 -0.084 0.000 0.961 515 K CB 0.120 32.592 32.500 -0.046 0.000 0.793 515 K HN 0.226 nan 8.250 nan 0.000 0.492 516 V N -6.669 113.123 119.914 -0.202 0.000 3.289 516 V HA 0.043 4.165 4.120 0.003 0.000 0.262 516 V C 1.015 176.931 176.094 -0.298 0.000 1.707 516 V CA -0.239 61.933 62.300 -0.213 0.000 1.024 516 V CB 0.366 32.076 31.823 -0.188 0.000 0.871 516 V HN -0.016 nan 8.190 nan 0.000 0.397 517 V N 1.256 120.891 119.914 -0.464 0.000 2.878 517 V HA 0.304 4.425 4.120 0.003 0.000 0.250 517 V C 0.953 176.839 176.094 -0.347 0.000 1.075 517 V CA 1.262 63.231 62.300 -0.552 0.000 1.096 517 V CB -0.332 30.810 31.823 -1.134 0.000 0.724 517 V HN 0.636 nan 8.190 nan 0.000 0.467 518 N N 1.862 120.400 118.700 -0.269 0.000 2.895 518 N HA 0.052 4.794 4.740 0.003 0.000 0.277 518 N C 0.611 176.048 175.510 -0.122 0.000 1.185 518 N CA 0.866 53.817 53.050 -0.164 0.000 1.106 518 N CB -0.043 38.371 38.487 -0.122 0.000 1.422 518 N HN 0.454 nan 8.380 nan 0.000 0.521 519 T N 0.806 115.290 114.554 -0.116 0.000 3.799 519 T HA -0.121 4.231 4.350 0.003 0.000 0.358 519 T C -2.065 172.588 174.700 -0.077 0.000 0.759 519 T CA 0.096 62.145 62.100 -0.085 0.000 1.869 519 T CB -0.488 68.343 68.868 -0.061 0.000 1.837 519 T HN 0.326 nan 8.240 nan 0.000 0.762 520 P HA 0.185 nan 4.420 nan 0.000 0.255 520 P C 0.562 177.822 177.300 -0.067 0.000 1.427 520 P CA -0.159 62.894 63.100 -0.077 0.000 0.863 520 P CB -0.288 31.357 31.700 -0.092 0.000 1.444 525 K N 0.478 120.837 120.400 -0.068 0.000 2.354 525 K HA 0.088 4.410 4.320 0.003 0.000 0.210 525 K C 1.240 177.800 176.600 -0.066 0.000 1.184 525 K CA 0.432 56.668 56.287 -0.085 0.000 0.880 525 K CB 0.064 32.508 32.500 -0.094 0.000 1.328 525 K HN 0.414 nan 8.250 nan 0.000 0.466 526 Q N 1.395 121.164 119.800 -0.051 0.000 2.268 526 Q HA -0.234 4.108 4.340 0.003 0.000 0.213 526 Q C 1.441 177.422 176.000 -0.032 0.000 0.995 526 Q CA 2.831 58.612 55.803 -0.036 0.000 0.901 526 Q CB -0.174 28.543 28.738 -0.034 0.000 0.921 526 Q HN 0.508 nan 8.270 nan 0.000 0.421 527 K N -2.307 118.070 120.400 -0.038 0.000 2.402 527 K HA 0.247 4.569 4.320 0.003 0.000 0.203 527 K C 1.641 178.219 176.600 -0.038 0.000 1.077 527 K CA 0.505 56.772 56.287 -0.034 0.000 1.051 527 K CB 0.381 32.860 32.500 -0.035 0.000 0.907 527 K HN 0.079 nan 8.250 nan 0.000 0.554 528 G N 1.039 109.808 108.800 -0.051 0.000 2.464 528 G HA2 -0.065 3.896 3.960 0.003 0.000 0.217 528 G HA3 -0.065 3.896 3.960 0.003 0.000 0.217 528 G C 1.314 176.182 174.900 -0.053 0.000 1.138 528 G CA 0.511 45.574 45.100 -0.062 0.000 0.793 528 G HN 0.097 nan 8.290 nan 0.000 0.539 529 V N 1.594 121.486 119.914 -0.037 0.000 2.273 529 V HA -0.141 3.981 4.120 0.003 0.000 0.242 529 V C 3.305 179.405 176.094 0.010 0.000 1.035 529 V CA 2.344 64.647 62.300 0.004 0.000 1.013 529 V CB -1.127 30.707 31.823 0.020 0.000 0.652 529 V HN 0.576 nan 8.190 nan 0.000 0.452 530 T N -0.304 114.250 114.554 0.000 0.000 2.680 530 T HA -0.353 3.999 4.350 0.003 0.000 0.268 530 T C 1.558 176.256 174.700 -0.003 0.000 1.033 530 T CA 2.590 64.690 62.100 -0.000 0.000 1.152 530 T CB -0.834 68.031 68.868 -0.006 0.000 0.859 530 T HN 0.460 nan 8.240 nan 0.000 0.452 531 N N 0.766 119.459 118.700 -0.012 0.000 2.331 531 N HA 0.202 4.944 4.740 0.003 0.000 0.180 531 N C 1.623 177.119 175.510 -0.023 0.000 1.019 531 N CA 0.593 53.636 53.050 -0.013 0.000 0.881 531 N CB -0.299 38.177 38.487 -0.019 0.000 0.972 531 N HN 0.402 nan 8.380 nan 0.000 0.435 532 L N -0.074 121.125 121.223 -0.040 0.000 2.599 532 L HA 0.088 4.430 4.340 0.003 0.000 0.230 532 L C 1.399 178.239 176.870 -0.050 0.000 1.141 532 L CA 0.208 54.984 54.840 -0.107 0.000 0.877 532 L CB 0.025 42.057 42.059 -0.044 0.000 1.009 532 L HN 0.253 nan 8.230 nan 0.000 0.447 533 L N -0.738 120.486 121.223 0.001 0.000 2.357 533 L HA 0.084 4.426 4.340 0.003 0.000 0.211 533 L C 2.031 178.921 176.870 0.033 0.000 1.075 533 L CA 1.305 56.154 54.840 0.016 0.000 0.830 533 L CB 0.072 42.137 42.059 0.011 0.000 0.996 533 L HN 0.018 nan 8.230 nan 0.000 0.467 534 I N -0.467 120.122 120.570 0.032 0.000 2.141 534 I HA -0.162 4.010 4.170 0.003 0.000 0.236 534 I C 2.192 178.362 176.117 0.088 0.000 1.071 534 I CA 0.729 62.048 61.300 0.033 0.000 1.345 534 I CB -0.376 37.631 38.000 0.011 0.000 1.066 534 I HN 0.114 nan 8.210 nan 0.000 0.406 535 K N 0.533 121.024 120.400 0.152 0.000 2.152 535 K HA -0.151 4.171 4.320 0.003 0.000 0.206 535 K C 1.522 178.389 176.600 0.445 0.000 1.048 535 K CA 1.718 58.176 56.287 0.285 0.000 0.933 535 K CB -0.361 32.370 32.500 0.384 0.000 0.721 535 K HN 0.508 nan 8.250 nan 0.000 0.447 536 Y N -1.506 118.808 120.300 0.024 0.000 2.507 536 Y HA 0.171 4.723 4.550 0.003 0.000 0.254 536 Y C 1.749 177.673 175.900 0.041 0.000 1.171 536 Y CA -0.319 57.804 58.100 0.039 0.000 1.238 536 Y CB 1.071 39.544 38.460 0.022 0.000 1.148 536 Y HN 0.089 nan 8.280 nan 0.000 0.525 537 G N -1.006 107.894 108.800 0.166 0.000 2.532 537 G HA2 0.044 4.006 3.960 0.003 0.000 0.198 537 G HA3 0.044 4.006 3.960 0.003 0.000 0.198 537 G C 0.747 175.704 174.900 0.096 0.000 1.301 537 G CA 0.163 45.291 45.100 0.046 0.000 0.651 537 G HN 0.096 nan 8.290 nan 0.000 0.972 538 I N 1.079 121.674 120.570 0.042 0.000 3.172 538 I HA 0.233 4.405 4.170 0.003 0.000 0.278 538 I C 0.995 177.003 176.117 -0.182 0.000 1.174 538 I CA -0.403 60.847 61.300 -0.082 0.000 1.445 538 I CB 0.239 38.172 38.000 -0.112 0.000 1.175 538 I HN 0.151 nan 8.210 nan 0.000 0.447 539 E N 2.496 122.651 120.200 -0.075 0.000 2.465 539 E HA 0.086 4.438 4.350 0.003 0.000 0.260 539 E C -0.340 176.196 176.600 -0.107 0.000 0.980 539 E CA 0.151 56.495 56.400 -0.094 0.000 0.927 539 E CB 0.491 30.175 29.700 -0.026 0.000 0.934 539 E HN 0.108 nan 8.360 nan 0.000 0.459 540 R N 2.492 122.900 120.500 -0.154 0.000 2.854 540 R HA 0.531 4.873 4.340 0.003 0.000 0.271 540 R C -1.081 175.158 176.300 -0.102 0.000 0.994 540 R CA -0.766 55.250 56.100 -0.140 0.000 0.945 540 R CB 1.832 32.027 30.300 -0.174 0.000 1.194 540 R HN 0.556 nan 8.270 nan 0.000 0.476 541 K N -0.279 120.070 120.400 -0.085 0.000 2.556 541 K HA 0.584 4.906 4.320 0.003 0.000 0.274 541 K C -2.979 173.590 176.600 -0.052 0.000 0.966 541 K CA -2.066 54.184 56.287 -0.062 0.000 0.865 541 K CB 1.791 34.258 32.500 -0.055 0.000 1.444 541 K HN 0.188 nan 8.250 nan 0.000 0.433 542 P HA 0.082 nan 4.420 nan 0.000 0.273 542 P C -1.186 176.100 177.300 -0.023 0.000 1.258 542 P CA 0.105 63.192 63.100 -0.022 0.000 0.802 542 P CB 0.366 32.059 31.700 -0.012 0.000 1.040 543 D N -1.910 118.483 120.400 -0.012 0.000 2.842 543 D HA 0.066 4.708 4.640 0.003 0.000 0.248 543 D C -0.103 176.199 176.300 0.004 0.000 1.140 543 D CA -0.240 53.754 54.000 -0.010 0.000 0.728 543 D CB 0.933 41.720 40.800 -0.021 0.000 1.595 543 D HN 0.091 nan 8.370 nan 0.000 0.450 544 S N 0.644 116.349 115.700 0.009 0.000 2.355 544 S HA -0.041 4.431 4.470 0.003 0.000 0.216 544 S C 1.944 176.556 174.600 0.019 0.000 1.037 544 S CA 1.717 59.929 58.200 0.020 0.000 0.955 544 S CB -0.116 63.099 63.200 0.024 0.000 0.877 544 S HN 0.735 nan 8.310 nan 0.000 0.488 545 T N 1.412 115.975 114.554 0.015 0.000 2.699 545 T HA -0.057 4.294 4.350 0.003 0.000 0.268 545 T C 0.654 175.367 174.700 0.023 0.000 1.036 545 T CA 1.144 63.251 62.100 0.011 0.000 1.147 545 T CB -0.300 68.574 68.868 0.010 0.000 0.862 545 T HN 0.097 nan 8.240 nan 0.000 0.446 546 K N 0.673 121.091 120.400 0.030 0.000 2.210 546 K HA 0.709 5.031 4.320 0.003 0.000 0.236 546 K C 0.900 177.530 176.600 0.051 0.000 1.016 546 K CA -0.288 56.036 56.287 0.062 0.000 0.913 546 K CB 0.749 33.260 32.500 0.019 0.000 1.141 546 K HN 0.233 nan 8.250 nan 0.000 0.462 547 G N -0.726 108.120 108.800 0.077 0.000 3.075 547 G HA2 0.171 4.133 3.960 0.003 0.000 0.156 547 G HA3 0.171 4.133 3.960 0.003 0.000 0.156 547 G C -0.715 174.192 174.900 0.012 0.000 1.403 547 G CA -0.423 44.707 45.100 0.049 0.000 1.033 547 G HN 0.441 nan 8.290 nan 0.000 0.589 548 T N 1.361 115.918 114.554 0.005 0.000 2.851 548 T HA 0.473 4.825 4.350 0.003 0.000 0.298 548 T C 0.186 174.853 174.700 -0.055 0.000 0.977 548 T CA 0.538 62.623 62.100 -0.026 0.000 1.126 548 T CB 0.027 68.882 68.868 -0.023 0.000 0.916 548 T HN 0.636 nan 8.240 nan 0.000 0.529 549 L N 0.410 121.579 121.223 -0.090 0.000 2.925 549 L HA 0.830 5.172 4.340 0.003 0.000 0.280 549 L C -1.133 175.628 176.870 -0.181 0.000 0.981 549 L CA -1.253 53.497 54.840 -0.149 0.000 1.040 549 L CB 1.422 43.370 42.059 -0.186 0.000 1.614 549 L HN 0.565 nan 8.230 nan 0.000 0.353 550 S N -1.692 113.834 115.700 -0.290 0.000 2.568 550 S HA 0.457 4.929 4.470 0.003 0.000 0.293 550 S C 0.080 174.527 174.600 -0.255 0.000 1.089 550 S CA -0.436 57.614 58.200 -0.250 0.000 0.945 550 S CB 1.691 64.745 63.200 -0.244 0.000 1.077 550 S HN 0.801 nan 8.310 nan 0.000 0.485 551 N N 0.390 119.019 118.700 -0.118 0.000 2.027 551 N HA -0.233 4.509 4.740 0.003 0.000 0.200 551 N C 1.598 177.071 175.510 -0.062 0.000 1.042 551 N CA 2.390 55.391 53.050 -0.082 0.000 0.871 551 N CB -0.382 38.068 38.487 -0.061 0.000 1.063 551 N HN 0.908 nan 8.380 nan 0.000 0.438 552 W N 2.079 123.344 121.300 -0.058 0.000 2.342 552 W HA -0.170 4.492 4.660 0.003 0.000 0.297 552 W C 1.984 178.482 176.519 -0.035 0.000 1.213 552 W CA 1.022 58.345 57.345 -0.037 0.000 1.251 552 W CB -0.666 28.783 29.460 -0.018 0.000 1.136 552 W HN 0.117 nan 8.180 nan 0.000 0.526 553 Q N 0.746 119.820 119.800 -1.210 0.000 2.084 553 Q HA -0.235 4.107 4.340 0.003 0.000 0.202 553 Q C 2.371 178.081 176.000 -0.484 0.000 0.978 553 Q CA 2.127 57.260 55.803 -1.118 0.000 0.844 553 Q CB -0.400 27.688 28.738 -1.083 0.000 0.898 553 Q HN 0.432 nan 8.270 nan 0.000 0.426 554 K N 0.621 120.821 120.400 -0.333 0.000 2.001 554 K HA -0.270 4.051 4.320 0.003 0.000 0.214 554 K C 2.093 178.617 176.600 -0.127 0.000 1.050 554 K CA 1.936 58.113 56.287 -0.184 0.000 0.934 554 K CB 0.023 32.445 32.500 -0.130 0.000 0.718 554 K HN 0.219 nan 8.250 nan 0.000 0.443 555 Q N -0.051 119.694 119.800 -0.092 0.000 1.985 555 Q HA -0.254 4.087 4.340 0.003 0.000 0.207 555 Q C 2.162 178.144 176.000 -0.030 0.000 0.996 555 Q CA 2.035 57.821 55.803 -0.028 0.000 0.851 555 Q CB -0.341 28.414 28.738 0.028 0.000 0.921 555 Q HN 0.313 nan 8.270 nan 0.000 0.418 556 M N 0.636 120.212 119.600 -0.040 0.000 2.252 556 M HA -0.193 4.289 4.480 0.003 0.000 0.257 556 M C 1.635 177.889 176.300 -0.076 0.000 1.077 556 M CA 1.303 56.585 55.300 -0.030 0.000 1.066 556 M CB -0.249 32.327 32.600 -0.039 0.000 1.380 556 M HN 0.177 nan 8.290 nan 0.000 0.412 557 L N 0.073 121.232 121.223 -0.107 0.000 1.973 557 L HA -0.179 4.163 4.340 0.003 0.000 0.208 557 L C 1.977 178.830 176.870 -0.029 0.000 1.073 557 L CA 2.067 56.853 54.840 -0.090 0.000 0.746 557 L CB -1.089 40.911 42.059 -0.098 0.000 0.891 557 L HN 0.280 nan 8.230 nan 0.000 0.433 558 D N -0.591 119.799 120.400 -0.016 0.000 2.154 558 D HA -0.234 4.408 4.640 0.003 0.000 0.190 558 D C 2.299 178.621 176.300 0.036 0.000 1.003 558 D CA 1.350 55.360 54.000 0.016 0.000 0.849 558 D CB -0.202 40.606 40.800 0.014 0.000 0.942 558 D HN 0.286 nan 8.370 nan 0.000 0.446 559 R N 0.075 120.591 120.500 0.026 0.000 2.081 559 R HA -0.064 4.278 4.340 0.003 0.000 0.235 559 R C 2.680 179.019 176.300 0.066 0.000 1.131 559 R CA 0.486 56.608 56.100 0.037 0.000 0.960 559 R CB -0.554 29.763 30.300 0.028 0.000 0.856 559 R HN 0.279 nan 8.270 nan 0.000 0.436 560 L N 0.911 122.162 121.223 0.046 0.000 2.017 560 L HA -0.231 4.111 4.340 0.003 0.000 0.208 560 L C 2.174 179.186 176.870 0.236 0.000 1.073 560 L CA 1.261 56.155 54.840 0.090 0.000 0.745 560 L CB -0.517 41.490 42.059 -0.086 0.000 0.894 560 L HN 0.218 nan 8.230 nan 0.000 0.432 561 N N 0.016 118.799 118.700 0.139 0.000 2.028 561 N HA -0.195 4.547 4.740 0.003 0.000 0.194 561 N C 1.677 177.280 175.510 0.156 0.000 1.050 561 N CA 1.475 54.604 53.050 0.133 0.000 0.848 561 N CB -0.390 38.150 38.487 0.089 0.000 1.038 561 N HN 0.365 nan 8.380 nan 0.000 0.423 562 E N 1.205 121.488 120.200 0.138 0.000 2.055 562 E HA -0.241 4.111 4.350 0.003 0.000 0.209 562 E C 1.956 178.658 176.600 0.170 0.000 1.036 562 E CA 1.553 58.054 56.400 0.168 0.000 0.849 562 E CB -0.320 29.454 29.700 0.122 0.000 0.767 562 E HN 0.388 nan 8.360 nan 0.000 0.461 563 A N 0.990 123.864 122.820 0.089 0.000 2.067 563 A HA -0.253 4.069 4.320 0.003 0.000 0.224 563 A C 2.492 180.170 177.584 0.155 0.000 1.172 563 A CA 2.240 54.313 52.037 0.060 0.000 0.662 563 A CB -0.980 18.132 19.000 0.186 0.000 0.814 563 A HN 0.293 nan 8.150 nan 0.000 0.468 564 V N -3.573 116.458 119.914 0.195 0.000 2.992 564 V HA -0.044 4.078 4.120 0.003 0.000 0.250 564 V C 1.918 178.170 176.094 0.264 0.000 1.090 564 V CA 1.341 63.726 62.300 0.141 0.000 1.101 564 V CB -0.557 31.178 31.823 -0.147 0.000 0.743 564 V HN 0.435 nan 8.190 nan 0.000 0.468 565 K N -0.101 120.480 120.400 0.301 0.000 2.020 565 K HA -0.211 4.111 4.320 0.003 0.000 0.212 565 K C 2.106 178.884 176.600 0.296 0.000 1.050 565 K CA 2.252 58.721 56.287 0.302 0.000 0.929 565 K CB -0.853 31.806 32.500 0.265 0.000 0.714 565 K HN 0.511 nan 8.250 nan 0.000 0.443 566 Y N 1.514 121.880 120.300 0.110 0.000 2.215 566 Y HA -0.266 4.286 4.550 0.003 0.000 0.282 566 Y C 2.827 178.779 175.900 0.086 0.000 1.207 566 Y CA 1.893 60.045 58.100 0.087 0.000 1.196 566 Y CB -1.260 37.250 38.460 0.083 0.000 0.969 566 Y HN 0.350 nan 8.280 nan 0.000 0.528 567 T N -3.085 111.629 114.554 0.268 0.000 3.085 567 T HA 0.253 4.605 4.350 0.003 0.000 0.263 567 T C 1.584 176.364 174.700 0.132 0.000 1.127 567 T CA 0.947 63.151 62.100 0.173 0.000 1.103 567 T CB -0.342 68.623 68.868 0.163 0.000 0.921 567 T HN 0.554 nan 8.240 nan 0.000 0.510 568 G N -0.016 108.877 108.800 0.155 0.000 2.147 568 G HA2 -0.163 3.799 3.960 0.003 0.000 0.128 568 G HA3 -0.163 3.799 3.960 0.003 0.000 0.128 568 G C -0.349 174.630 174.900 0.133 0.000 1.026 568 G CA -0.191 44.969 45.100 0.100 0.000 0.693 568 G HN 0.605 nan 8.290 nan 0.000 0.499 569 Y N 2.826 123.188 120.300 0.104 0.000 2.486 569 Y HA 0.431 4.983 4.550 0.003 0.000 0.348 569 Y C 1.853 177.777 175.900 0.040 0.000 1.000 569 Y CA 0.824 58.980 58.100 0.094 0.000 1.253 569 Y CB 1.008 39.536 38.460 0.114 0.000 1.140 569 Y HN 0.301 nan 8.280 nan 0.000 0.526 570 T N 0.704 114.917 114.554 -0.568 0.000 2.770 570 T HA -0.022 4.330 4.350 0.003 0.000 0.258 570 T C 1.747 176.137 174.700 -0.516 0.000 1.039 570 T CA 0.763 62.613 62.100 -0.416 0.000 1.143 570 T CB -0.854 67.852 68.868 -0.271 0.000 0.866 570 T HN 0.752 nan 8.240 nan 0.000 0.428 571 G N 1.526 109.824 108.800 -0.835 0.000 3.272 571 G HA2 0.392 4.353 3.960 0.003 0.000 0.220 571 G HA3 0.392 4.353 3.960 0.003 0.000 0.220 571 G C 1.029 175.875 174.900 -0.090 0.000 1.130 571 G CA 0.190 45.026 45.100 -0.441 0.000 1.657 571 G HN 1.120 nan 8.290 nan 0.000 0.557 572 G N 0.460 109.242 108.800 -0.030 0.000 2.583 572 G HA2 -0.302 3.660 3.960 0.003 0.000 0.292 572 G HA3 -0.302 3.660 3.960 0.003 0.000 0.292 572 G C -0.089 174.973 174.900 0.270 0.000 1.203 572 G CA 0.165 45.338 45.100 0.122 0.000 0.987 572 G HN 0.483 nan 8.290 nan 0.000 0.554 573 D N 0.804 121.298 120.400 0.156 0.000 2.341 573 D HA 0.423 5.065 4.640 0.003 0.000 0.245 573 D C 1.530 177.829 176.300 -0.002 0.000 1.106 573 D CA 0.529 54.580 54.000 0.085 0.000 0.905 573 D CB 1.546 42.379 40.800 0.056 0.000 1.202 573 D HN 0.995 nan 8.370 nan 0.000 0.426 574 V N -1.168 118.668 119.914 -0.130 0.000 3.612 574 V HA 0.216 4.338 4.120 0.003 0.000 0.268 574 V C 0.481 176.522 176.094 -0.089 0.000 1.365 574 V CA -0.111 61.990 62.300 -0.330 0.000 1.044 574 V CB 0.351 31.704 31.823 -0.783 0.000 0.820 574 V HN 0.206 nan 8.190 nan 0.000 0.444 575 V N 3.371 123.299 119.914 0.024 0.000 2.305 575 V HA 0.473 4.595 4.120 0.003 0.000 0.275 575 V C 0.135 176.251 176.094 0.036 0.000 1.020 575 V CA -0.282 62.055 62.300 0.062 0.000 0.811 575 V CB 1.061 32.929 31.823 0.076 0.000 1.031 575 V HN 0.448 nan 8.190 nan 0.000 0.439 576 N N 3.825 122.592 118.700 0.112 0.000 2.280 576 N HA 0.108 4.850 4.740 0.003 0.000 0.192 576 N C 0.297 175.963 175.510 0.259 0.000 1.109 576 N CA 0.211 53.375 53.050 0.189 0.000 0.855 576 N CB 0.390 39.006 38.487 0.214 0.000 0.974 576 N HN 0.901 nan 8.380 nan 0.000 0.482 577 H N -3.103 115.947 119.070 -0.033 0.000 2.935 577 H HA 0.315 4.873 4.556 0.003 0.000 0.297 577 H C 0.023 175.302 175.328 -0.081 0.000 1.423 577 H CA -0.862 55.154 56.048 -0.052 0.000 1.161 577 H CB -0.003 29.736 29.762 -0.038 0.000 1.841 577 H HN -0.085 nan 8.280 nan 0.000 0.506 578 G N 0.655 109.404 108.800 -0.085 0.000 2.760 578 G HA2 0.273 4.234 3.960 0.003 0.000 0.236 578 G HA3 0.273 4.234 3.960 0.003 0.000 0.236 578 G C 0.474 175.243 174.900 -0.218 0.000 1.243 578 G CA 0.417 45.416 45.100 -0.169 0.000 0.850 578 G HN 0.917 nan 8.290 nan 0.000 0.595 579 T N -1.413 112.988 114.554 -0.255 0.000 2.856 579 T HA 0.132 4.483 4.350 0.003 0.000 0.306 579 T C 1.259 175.811 174.700 -0.246 0.000 1.062 579 T CA 0.355 62.284 62.100 -0.286 0.000 1.083 579 T CB 1.280 69.927 68.868 -0.368 0.000 0.984 579 T HN 0.556 nan 8.240 nan 0.000 0.542 580 E N 0.575 120.614 120.200 -0.269 0.000 2.219 580 E HA -0.189 4.163 4.350 0.003 0.000 0.198 580 E C 1.981 178.400 176.600 -0.302 0.000 0.998 580 E CA 1.331 57.604 56.400 -0.212 0.000 0.818 580 E CB -0.363 29.228 29.700 -0.182 0.000 0.741 580 E HN 0.636 nan 8.360 nan 0.000 0.477 581 Q N 0.082 119.594 119.800 -0.480 0.000 2.500 581 Q HA -0.087 4.255 4.340 0.003 0.000 0.213 581 Q C 0.414 176.244 176.000 -0.284 0.000 0.974 581 Q CA 0.932 56.418 55.803 -0.528 0.000 0.918 581 Q CB 0.224 28.474 28.738 -0.814 0.000 0.980 581 Q HN 0.447 nan 8.270 nan 0.000 0.505 582 D N -0.424 119.874 120.400 -0.169 0.000 2.469 582 D HA -0.004 4.638 4.640 0.003 0.000 0.213 582 D C -0.077 176.196 176.300 -0.046 0.000 1.135 582 D CA -0.063 53.900 54.000 -0.062 0.000 0.834 582 D CB 0.152 40.938 40.800 -0.024 0.000 1.009 582 D HN 0.114 nan 8.370 nan 0.000 0.507 583 N N 1.749 120.418 118.700 -0.052 0.000 3.124 583 N HA 0.010 4.752 4.740 0.003 0.000 0.284 583 N C 0.769 176.285 175.510 0.010 0.000 1.209 583 N CA 0.152 53.216 53.050 0.022 0.000 1.149 583 N CB 0.175 38.695 38.487 0.055 0.000 1.434 583 N HN -0.005 nan 8.380 nan 0.000 0.529 584 E N 0.438 120.630 120.200 -0.013 0.000 2.285 584 E HA -0.081 4.271 4.350 0.003 0.000 0.194 584 E C 0.783 177.347 176.600 -0.059 0.000 0.997 584 E CA 0.666 57.044 56.400 -0.038 0.000 0.845 584 E CB 0.298 29.970 29.700 -0.047 0.000 0.782 584 E HN 0.661 nan 8.360 nan 0.000 0.491 585 E N -0.238 119.921 120.200 -0.068 0.000 2.140 585 E HA 0.010 4.362 4.350 0.003 0.000 0.191 585 E C -0.151 176.056 176.600 -0.654 0.000 0.973 585 E CA 0.528 56.735 56.400 -0.322 0.000 0.829 585 E CB 0.364 29.905 29.700 -0.264 0.000 0.781 585 E HN 0.120 nan 8.360 nan 0.000 0.466 586 F N 1.193 121.177 119.950 0.056 0.000 2.622 586 F HA 0.270 4.799 4.527 0.003 0.000 0.338 586 F C -2.398 173.441 175.800 0.064 0.000 1.334 586 F CA -2.280 55.757 58.000 0.062 0.000 1.179 586 F CB 1.241 40.284 39.000 0.072 0.000 1.471 586 F HN -0.190 nan 8.300 nan 0.000 0.576 587 P HA 0.088 nan 4.420 nan 0.000 0.276 587 P C -0.384 176.999 177.300 0.139 0.000 1.230 587 P CA 0.024 63.220 63.100 0.160 0.000 0.776 587 P CB 1.373 33.188 31.700 0.192 0.000 0.888 588 E N 2.553 122.839 120.200 0.142 0.000 2.175 588 E HA 0.192 4.544 4.350 0.003 0.000 0.278 588 E C 0.031 176.663 176.600 0.053 0.000 0.969 588 E CA -0.542 55.917 56.400 0.099 0.000 0.796 588 E CB 1.588 31.364 29.700 0.127 0.000 1.104 588 E HN 0.335 nan 8.360 nan 0.000 0.395 589 K N 4.280 124.617 120.400 -0.105 0.000 2.354 589 K HA 0.140 4.462 4.320 0.003 0.000 0.257 589 K C -0.997 175.493 176.600 -0.182 0.000 1.062 589 K CA -0.433 55.625 56.287 -0.383 0.000 0.971 589 K CB 0.282 32.347 32.500 -0.724 0.000 1.305 589 K HN 0.352 nan 8.250 nan 0.000 0.449 590 D N 2.573 123.008 120.400 0.058 0.000 2.313 590 D HA 0.082 4.724 4.640 0.003 0.000 0.247 590 D C 0.868 177.265 176.300 0.161 0.000 1.094 590 D CA -0.404 53.661 54.000 0.108 0.000 0.925 590 D CB 1.154 42.043 40.800 0.148 0.000 1.188 590 D HN 0.407 nan 8.370 nan 0.000 0.430 591 N N 0.665 119.427 118.700 0.103 0.000 2.132 591 N HA -0.077 4.665 4.740 0.003 0.000 0.187 591 N C -0.065 175.502 175.510 0.094 0.000 1.038 591 N CA 0.835 53.956 53.050 0.118 0.000 0.846 591 N CB 0.147 38.673 38.487 0.066 0.000 1.012 591 N HN 0.490 nan 8.380 nan 0.000 0.429 592 E N 0.717 120.948 120.200 0.050 0.000 2.146 592 E HA 0.277 4.629 4.350 0.003 0.000 0.282 592 E C -0.442 176.152 176.600 -0.011 0.000 0.989 592 E CA -0.338 56.071 56.400 0.015 0.000 0.799 592 E CB 1.437 31.148 29.700 0.018 0.000 1.088 592 E HN 0.066 nan 8.360 nan 0.000 0.397 593 I N 3.203 123.723 120.570 -0.084 0.000 2.437 593 I HA 0.269 4.441 4.170 0.003 0.000 0.298 593 I C -0.444 175.660 176.117 -0.023 0.000 0.984 593 I CA -0.763 60.450 61.300 -0.145 0.000 1.214 593 I CB 0.824 38.578 38.000 -0.410 0.000 1.365 593 I HN 0.492 nan 8.210 nan 0.000 0.469 594 F N 7.284 127.174 119.950 -0.100 0.000 2.388 594 F HA 0.588 5.117 4.527 0.003 0.000 0.358 594 F C -0.441 175.338 175.800 -0.033 0.000 1.122 594 F CA -0.611 57.340 58.000 -0.082 0.000 1.056 594 F CB 0.649 39.609 39.000 -0.067 0.000 1.155 594 F HN 0.212 nan 8.300 nan 0.000 0.461 595 I N 7.283 127.523 120.570 -0.550 0.000 2.530 595 I HA 0.422 4.594 4.170 0.003 0.000 0.297 595 I C -0.722 175.103 176.117 -0.487 0.000 1.011 595 I CA -0.827 60.224 61.300 -0.416 0.000 1.107 595 I CB 2.123 39.882 38.000 -0.400 0.000 1.285 595 I HN 0.422 nan 8.210 nan 0.000 0.436 596 I N 5.267 125.723 120.570 -0.189 0.000 2.411 596 I HA 0.220 4.392 4.170 0.003 0.000 0.284 596 I C -0.623 175.514 176.117 0.033 0.000 1.012 596 I CA -0.747 60.549 61.300 -0.007 0.000 1.119 596 I CB 1.305 39.385 38.000 0.134 0.000 1.261 596 I HN 0.623 nan 8.210 nan 0.000 0.448 597 N N 7.841 126.543 118.700 0.004 0.000 2.483 597 N HA 0.288 5.030 4.740 0.003 0.000 0.269 597 N C -1.882 173.442 175.510 -0.310 0.000 1.209 597 N CA -2.141 50.736 53.050 -0.288 0.000 0.969 597 N CB 0.072 38.462 38.487 -0.161 0.000 1.173 597 N HN 0.258 nan 8.380 nan 0.000 0.475 598 P HA -0.163 nan 4.420 nan 0.000 0.227 598 P C 0.218 177.445 177.300 -0.123 0.000 1.145 598 P CA 1.171 64.123 63.100 -0.246 0.000 0.769 598 P CB 0.363 31.922 31.700 -0.234 0.000 0.769 599 E N -0.453 119.674 120.200 -0.122 0.000 2.122 599 E HA 0.129 4.481 4.350 0.003 0.000 0.190 599 E C 1.743 178.312 176.600 -0.052 0.000 0.977 599 E CA 1.305 57.667 56.400 -0.062 0.000 0.820 599 E CB -0.771 28.902 29.700 -0.045 0.000 0.770 599 E HN 0.328 nan 8.360 nan 0.000 0.462 600 G N 0.479 109.250 108.800 -0.047 0.000 2.159 600 G HA2 -0.198 3.764 3.960 0.003 0.000 0.170 600 G HA3 -0.198 3.764 3.960 0.003 0.000 0.170 600 G C -0.107 174.715 174.900 -0.130 0.000 1.007 600 G CA -0.061 45.016 45.100 -0.039 0.000 0.672 600 G HN 0.231 nan 8.290 nan 0.000 0.507 601 E N -0.531 119.624 120.200 -0.075 0.000 2.314 601 E HA 0.630 4.982 4.350 0.003 0.000 0.262 601 E C -0.441 176.224 176.600 0.108 0.000 1.093 601 E CA -0.540 55.801 56.400 -0.100 0.000 0.908 601 E CB 0.948 30.637 29.700 -0.018 0.000 1.091 601 E HN 0.249 nan 8.360 nan 0.000 0.425 602 F N 2.089 122.004 119.950 -0.059 0.000 2.426 602 F HA 0.412 4.941 4.527 0.003 0.000 0.348 602 F C 0.033 175.747 175.800 -0.144 0.000 1.124 602 F CA -1.074 56.831 58.000 -0.157 0.000 1.008 602 F CB 0.998 40.011 39.000 0.022 0.000 1.139 602 F HN 0.065 nan 8.300 nan 0.000 0.452 603 I N 4.652 125.155 120.570 -0.112 0.000 2.608 603 I HA 0.463 4.635 4.170 0.003 0.000 0.295 603 I C -1.099 174.899 176.117 -0.198 0.000 1.049 603 I CA -1.025 60.194 61.300 -0.135 0.000 1.063 603 I CB 2.249 40.094 38.000 -0.258 0.000 1.248 603 I HN 0.540 nan 8.210 nan 0.000 0.424 604 L N 5.230 126.404 121.223 -0.082 0.000 2.427 604 L HA 0.391 4.733 4.340 0.003 0.000 0.264 604 L C 0.419 177.240 176.870 -0.082 0.000 0.989 604 L CA -0.116 54.703 54.840 -0.034 0.000 0.865 604 L CB 1.388 43.505 42.059 0.097 0.000 1.209 604 L HN 0.868 nan 8.230 nan 0.000 0.430 605 T N 0.234 114.690 114.554 -0.164 0.000 2.946 605 T HA 0.087 4.439 4.350 0.003 0.000 0.311 605 T C 0.959 175.628 174.700 -0.052 0.000 1.063 605 T CA -0.288 61.735 62.100 -0.128 0.000 1.139 605 T CB 0.852 69.615 68.868 -0.175 0.000 0.994 605 T HN 0.616 nan 8.240 nan 0.000 0.547 606 K N 1.901 122.286 120.400 -0.024 0.000 2.211 606 K HA 0.052 4.374 4.320 0.003 0.000 0.201 606 K C 0.875 177.487 176.600 0.020 0.000 1.052 606 K CA 0.597 56.885 56.287 0.002 0.000 0.973 606 K CB -0.074 32.430 32.500 0.006 0.000 0.766 606 K HN 0.910 nan 8.250 nan 0.000 0.466 607 N N -1.874 116.841 118.700 0.024 0.000 2.598 607 N HA -0.061 4.681 4.740 0.003 0.000 0.263 607 N C 0.200 175.778 175.510 0.113 0.000 1.254 607 N CA -0.656 52.440 53.050 0.076 0.000 0.863 607 N CB 0.273 38.799 38.487 0.065 0.000 1.586 607 N HN -0.010 nan 8.380 nan 0.000 0.491 608 W N 1.731 123.007 121.300 -0.041 0.000 2.277 608 W HA -0.317 4.345 4.660 0.003 0.000 0.327 608 W C 0.889 177.369 176.519 -0.065 0.000 1.284 608 W CA 2.644 59.969 57.345 -0.032 0.000 1.277 608 W CB 0.095 29.544 29.460 -0.018 0.000 1.141 608 W HN 0.738 nan 8.180 nan 0.000 0.482 609 E N -0.244 120.007 120.200 0.086 0.000 2.097 609 E HA -0.291 4.061 4.350 0.003 0.000 0.196 609 E C 2.162 178.656 176.600 -0.177 0.000 1.000 609 E CA 2.189 58.536 56.400 -0.089 0.000 0.804 609 E CB -0.918 28.771 29.700 -0.019 0.000 0.740 609 E HN 0.346 nan 8.360 nan 0.000 0.454 610 M N -0.115 119.423 119.600 -0.103 0.000 2.099 610 M HA -0.172 4.310 4.480 0.003 0.000 0.262 610 M C 1.776 177.995 176.300 -0.135 0.000 1.067 610 M CA 1.626 56.869 55.300 -0.095 0.000 1.124 610 M CB -0.131 32.444 32.600 -0.041 0.000 1.353 610 M HN 0.071 nan 8.290 nan 0.000 0.410 611 T N 0.235 114.675 114.554 -0.189 0.000 2.778 611 T HA -0.134 4.218 4.350 0.003 0.000 0.269 611 T C 1.548 176.079 174.700 -0.282 0.000 1.050 611 T CA 1.442 63.404 62.100 -0.229 0.000 1.137 611 T CB -0.858 67.808 68.868 -0.336 0.000 0.860 611 T HN 0.707 nan 8.240 nan 0.000 0.468 612 G N 1.503 109.989 108.800 -0.523 0.000 2.402 612 G HA2 -0.179 3.783 3.960 0.003 0.000 0.216 612 G HA3 -0.179 3.783 3.960 0.003 0.000 0.216 612 G C 1.759 176.371 174.900 -0.479 0.000 1.162 612 G CA 0.146 44.772 45.100 -0.789 0.000 0.777 612 G HN 0.375 nan 8.290 nan 0.000 0.539 613 R N -0.514 119.801 120.500 -0.310 0.000 2.070 613 R HA -0.035 4.307 4.340 0.003 0.000 0.233 613 R C 2.304 178.503 176.300 -0.168 0.000 1.137 613 R CA 1.123 57.094 56.100 -0.214 0.000 0.945 613 R CB -0.995 29.220 30.300 -0.142 0.000 0.845 613 R HN 0.423 nan 8.270 nan 0.000 0.430 614 F N 2.015 121.835 119.950 -0.217 0.000 2.065 614 F HA -0.229 4.300 4.527 0.003 0.000 0.298 614 F C 2.321 177.978 175.800 -0.238 0.000 1.112 614 F CA 1.573 59.461 58.000 -0.188 0.000 1.212 614 F CB -0.257 38.644 39.000 -0.165 0.000 0.975 614 F HN -0.106 nan 8.300 nan 0.000 0.476 615 I N 0.111 120.659 120.570 -0.038 0.000 2.264 615 I HA -0.307 3.865 4.170 0.003 0.000 0.248 615 I C 2.440 178.369 176.117 -0.312 0.000 1.111 615 I CA 1.967 63.146 61.300 -0.201 0.000 1.382 615 I CB -0.806 37.100 38.000 -0.156 0.000 1.060 615 I HN 0.382 nan 8.210 nan 0.000 0.418 616 E N 1.870 121.904 120.200 -0.277 0.000 2.015 616 E HA -0.293 4.059 4.350 0.003 0.000 0.191 616 E C 2.290 178.759 176.600 -0.218 0.000 0.991 616 E CA 1.468 57.729 56.400 -0.232 0.000 0.802 616 E CB -0.087 29.472 29.700 -0.234 0.000 0.759 616 E HN 0.315 nan 8.360 nan 0.000 0.447 617 K N 0.085 120.333 120.400 -0.253 0.000 2.057 617 K HA -0.115 4.207 4.320 0.003 0.000 0.207 617 K C 1.289 177.731 176.600 -0.263 0.000 1.049 617 K CA 1.856 58.002 56.287 -0.235 0.000 0.931 617 K CB -0.050 32.306 32.500 -0.239 0.000 0.714 617 K HN 0.219 nan 8.250 nan 0.000 0.440 618 N N -0.791 117.647 118.700 -0.437 0.000 2.205 618 N HA 0.155 4.897 4.740 0.003 0.000 0.201 618 N C 0.898 176.197 175.510 -0.352 0.000 1.128 618 N CA 0.072 52.880 53.050 -0.403 0.000 0.867 618 N CB 0.718 38.794 38.487 -0.686 0.000 0.996 618 N HN 0.168 nan 8.380 nan 0.000 0.503 619 I N -1.067 119.301 120.570 -0.337 0.000 3.626 619 I HA -0.067 4.105 4.170 0.003 0.000 0.256 619 I C 1.921 178.035 176.117 -0.005 0.000 1.105 619 I CA 0.297 61.456 61.300 -0.235 0.000 1.656 619 I CB -0.136 37.576 38.000 -0.480 0.000 1.672 619 I HN -0.150 nan 8.210 nan 0.000 0.421 620 T N 0.428 114.917 114.554 -0.108 0.000 3.139 620 T HA -0.029 4.323 4.350 0.003 0.000 0.267 620 T C 1.162 175.872 174.700 0.016 0.000 1.164 620 T CA 1.530 63.627 62.100 -0.005 0.000 1.075 620 T CB -0.441 68.408 68.868 -0.032 0.000 0.904 620 T HN 0.536 nan 8.240 nan 0.000 0.540 621 G N -0.133 108.661 108.800 -0.011 0.000 3.596 621 G HA2 0.308 4.270 3.960 0.003 0.000 0.274 621 G HA3 0.308 4.270 3.960 0.003 0.000 0.274 621 G C 0.427 175.335 174.900 0.014 0.000 1.007 621 G CA -0.378 44.718 45.100 -0.007 0.000 0.825 621 G HN 0.324 nan 8.290 nan 0.000 0.508 622 K N 1.958 122.399 120.400 0.069 0.000 3.271 622 K HA 0.225 4.547 4.320 0.003 0.000 0.192 622 K C -0.322 176.281 176.600 0.004 0.000 1.108 622 K CA -0.467 55.871 56.287 0.084 0.000 0.902 622 K CB 0.195 32.809 32.500 0.190 0.000 0.889 622 K HN 0.107 nan 8.250 nan 0.000 0.520 623 D N 0.762 121.140 120.400 -0.036 0.000 2.697 623 D HA -0.275 4.366 4.640 0.003 0.000 0.238 623 D C -0.822 175.327 176.300 -0.251 0.000 1.152 623 D CA 1.219 55.136 54.000 -0.139 0.000 0.666 623 D CB -1.109 39.558 40.800 -0.221 0.000 1.037 623 D HN 0.342 nan 8.370 nan 0.000 0.423 624 Y N -0.945 119.385 120.300 0.050 0.000 2.492 624 Y HA 0.391 4.943 4.550 0.003 0.000 0.346 624 Y C 0.255 176.203 175.900 0.080 0.000 0.997 624 Y CA -1.404 56.742 58.100 0.075 0.000 1.025 624 Y CB 1.459 40.003 38.460 0.141 0.000 1.263 624 Y HN 0.017 nan 8.280 nan 0.000 0.454 625 L N 4.253 125.603 121.223 0.212 0.000 2.410 625 L HA 0.290 4.632 4.340 0.003 0.000 0.273 625 L C -1.532 175.487 176.870 0.248 0.000 1.144 625 L CA -0.034 54.881 54.840 0.125 0.000 0.863 625 L CB -0.398 41.603 42.059 -0.096 0.000 1.140 625 L HN 0.632 nan 8.230 nan 0.000 0.463 626 Y N 5.308 125.695 120.300 0.145 0.000 2.480 626 Y HA 0.508 5.060 4.550 0.003 0.000 0.329 626 Y C -1.589 174.420 175.900 0.183 0.000 1.127 626 Y CA -1.013 57.170 58.100 0.138 0.000 1.037 626 Y CB 1.368 39.889 38.460 0.103 0.000 1.320 626 Y HN 0.609 nan 8.280 nan 0.000 0.446 627 Y N 4.449 124.630 120.300 -0.198 0.000 2.492 627 Y HA 0.741 5.293 4.550 0.003 0.000 0.346 627 Y C -1.734 174.024 175.900 -0.238 0.000 0.997 627 Y CA -1.910 56.115 58.100 -0.124 0.000 1.025 627 Y CB 0.962 39.307 38.460 -0.190 0.000 1.263 627 Y HN 0.478 nan 8.280 nan 0.000 0.454 628 F N 0.543 120.445 119.950 -0.080 0.000 2.425 628 F HA 0.535 5.064 4.527 0.004 0.000 0.331 628 F C 0.043 175.532 175.800 -0.519 0.000 1.085 628 F CA -1.928 55.824 58.000 -0.414 0.000 1.028 628 F CB 0.902 39.565 39.000 -0.562 0.000 1.177 628 F HN 0.759 nan 8.300 nan 0.000 0.487 629 N N 2.551 120.885 118.700 -0.610 0.000 2.034 629 N HA -0.124 4.618 4.740 0.003 0.000 0.293 629 N C 0.897 176.198 175.510 -0.347 0.000 1.336 629 N CA 0.238 52.860 53.050 -0.714 0.000 0.819 629 N CB 0.478 38.133 38.487 -1.387 0.000 1.071 629 N HN 0.692 nan 8.380 nan 0.000 0.495 630 R N 1.539 121.935 120.500 -0.174 0.000 2.293 630 R HA -0.084 4.257 4.340 0.003 0.000 0.219 630 R C 1.148 177.467 176.300 0.031 0.000 1.091 630 R CA 0.883 56.952 56.100 -0.052 0.000 1.004 630 R CB 0.037 30.297 30.300 -0.067 0.000 0.865 630 R HN 0.489 nan 8.270 nan 0.000 0.469 631 S N -0.515 115.178 115.700 -0.012 0.000 2.478 631 S HA 0.058 4.530 4.470 0.003 0.000 0.222 631 S C 0.277 175.019 174.600 0.237 0.000 1.008 631 S CA -0.106 58.146 58.200 0.086 0.000 0.928 631 S CB 0.072 63.307 63.200 0.058 0.000 0.781 631 S HN 0.272 nan 8.310 nan 0.000 0.518 632 Y N 2.608 122.971 120.300 0.105 0.000 2.788 632 Y HA -0.107 4.445 4.550 0.003 0.000 0.341 632 Y C 1.195 177.128 175.900 0.056 0.000 1.258 632 Y CA 0.061 58.194 58.100 0.056 0.000 1.503 632 Y CB -0.104 38.368 38.460 0.021 0.000 1.325 632 Y HN 0.355 nan 8.280 nan 0.000 0.614 633 N N 0.745 119.475 118.700 0.050 0.000 2.800 633 N HA -0.216 4.526 4.740 0.003 0.000 0.250 633 N C -1.011 174.609 175.510 0.183 0.000 1.078 633 N CA 0.682 53.740 53.050 0.012 0.000 0.804 633 N CB -0.662 37.911 38.487 0.143 0.000 1.135 633 N HN 0.537 nan 8.380 nan 0.000 0.565 634 K N 0.209 120.725 120.400 0.193 0.000 2.469 634 K HA 0.558 4.880 4.320 0.003 0.000 0.268 634 K C -0.545 176.237 176.600 0.304 0.000 1.027 634 K CA -0.795 55.645 56.287 0.256 0.000 0.893 634 K CB 1.669 34.266 32.500 0.162 0.000 1.460 634 K HN -0.062 nan 8.250 nan 0.000 0.449 635 I N 2.345 123.047 120.570 0.220 0.000 2.281 635 I HA 0.138 4.310 4.170 0.003 0.000 0.293 635 I C 0.302 176.467 176.117 0.080 0.000 1.085 635 I CA -0.480 60.921 61.300 0.169 0.000 1.257 635 I CB 0.921 38.972 38.000 0.086 0.000 1.430 635 I HN 0.617 nan 8.210 nan 0.000 0.489 636 A N 8.768 131.628 122.820 0.068 0.000 2.580 636 A HA 0.110 4.432 4.320 0.003 0.000 0.244 636 A C -1.529 176.006 177.584 -0.081 0.000 1.045 636 A CA -0.640 51.388 52.037 -0.015 0.000 0.761 636 A CB -0.211 18.774 19.000 -0.025 0.000 0.962 636 A HN 0.527 nan 8.150 nan 0.000 0.512 637 P HA -0.143 nan 4.420 nan 0.000 0.215 637 P C 1.793 178.948 177.300 -0.241 0.000 1.157 637 P CA 1.928 64.941 63.100 -0.145 0.000 0.868 637 P CB 0.078 31.699 31.700 -0.131 0.000 0.788 638 G N 0.184 108.663 108.800 -0.534 0.000 2.484 638 G HA2 -0.264 3.698 3.960 0.003 0.000 0.215 638 G HA3 -0.264 3.698 3.960 0.003 0.000 0.215 638 G C 1.042 175.690 174.900 -0.420 0.000 1.219 638 G CA 1.274 45.769 45.100 -1.009 0.000 0.791 638 G HN 0.504 nan 8.290 nan 0.000 0.550 639 N N -1.612 116.925 118.700 -0.271 0.000 2.204 639 N HA 0.146 4.888 4.740 0.003 0.000 0.219 639 N C 0.395 175.924 175.510 0.032 0.000 1.151 639 N CA -0.164 52.930 53.050 0.073 0.000 0.867 639 N CB 0.442 39.071 38.487 0.238 0.000 1.043 639 N HN -0.091 nan 8.380 nan 0.000 0.516 640 K N -1.065 119.323 120.400 -0.021 0.000 3.130 640 K HA -0.211 4.111 4.320 0.003 0.000 0.282 640 K C -0.027 176.604 176.600 0.051 0.000 1.145 640 K CA 0.854 57.149 56.287 0.013 0.000 0.831 640 K CB -2.518 29.994 32.500 0.019 0.000 1.226 640 K HN 0.571 nan 8.250 nan 0.000 0.478 641 A N 0.432 123.282 122.820 0.051 0.000 2.466 641 A HA 0.313 4.635 4.320 0.003 0.000 0.238 641 A C -0.088 177.579 177.584 0.139 0.000 1.074 641 A CA 0.202 52.282 52.037 0.073 0.000 0.774 641 A CB 0.088 19.117 19.000 0.048 0.000 1.015 641 A HN 0.352 nan 8.150 nan 0.000 0.498 642 Y N 2.123 122.413 120.300 -0.017 0.000 2.662 642 Y HA 0.522 5.074 4.550 0.003 0.000 0.358 642 Y C -0.990 174.889 175.900 -0.035 0.000 1.041 642 Y CA -0.955 57.144 58.100 -0.003 0.000 1.184 642 Y CB 0.087 38.545 38.460 -0.005 0.000 1.114 642 Y HN 0.473 nan 8.280 nan 0.000 0.650 643 I N 4.034 124.419 120.570 -0.309 0.000 2.352 643 I HA 0.198 4.370 4.170 0.003 0.000 0.290 643 I C -0.010 175.838 176.117 -0.449 0.000 1.036 643 I CA 0.016 61.056 61.300 -0.433 0.000 1.336 643 I CB 0.842 38.523 38.000 -0.531 0.000 1.407 643 I HN 0.434 nan 8.210 nan 0.000 0.497 644 E N 5.755 125.758 120.200 -0.328 0.000 2.283 644 E HA 0.348 4.700 4.350 0.003 0.000 0.271 644 E C -1.135 175.541 176.600 0.126 0.000 1.031 644 E CA -0.610 55.689 56.400 -0.168 0.000 0.868 644 E CB 2.178 31.796 29.700 -0.137 0.000 1.094 644 E HN 0.534 nan 8.360 nan 0.000 0.401 645 W N 1.263 122.442 121.300 -0.203 0.000 3.213 645 W HA 0.146 4.808 4.660 0.003 0.000 0.318 645 W C -1.205 175.150 176.519 -0.274 0.000 1.248 645 W CA -0.593 56.582 57.345 -0.282 0.000 1.187 645 W CB 2.158 31.341 29.460 -0.462 0.000 1.403 645 W HN 0.366 nan 8.180 nan 0.000 0.556 646 T N 2.612 116.841 114.554 -0.542 0.000 2.752 646 T HA 0.032 4.384 4.350 0.003 0.000 0.295 646 T C -0.440 174.247 174.700 -0.021 0.000 0.923 646 T CA 0.108 62.046 62.100 -0.270 0.000 1.112 646 T CB 0.751 69.411 68.868 -0.347 0.000 0.884 646 T HN 0.196 nan 8.240 nan 0.000 0.525 647 D N 4.030 124.501 120.400 0.117 0.000 2.477 647 D HA 0.308 4.950 4.640 0.003 0.000 0.239 647 D C -1.612 174.803 176.300 0.191 0.000 1.102 647 D CA -2.631 51.547 54.000 0.296 0.000 0.901 647 D CB 1.495 42.515 40.800 0.367 0.000 1.026 647 D HN 0.107 nan 8.370 nan 0.000 0.515 648 P HA -0.191 nan 4.420 nan 0.000 0.218 648 P C 1.758 179.122 177.300 0.106 0.000 1.154 648 P CA 0.981 64.144 63.100 0.105 0.000 0.872 648 P CB 0.345 32.104 31.700 0.098 0.000 0.790 649 I N -1.282 119.367 120.570 0.131 0.000 2.194 649 I HA -0.277 3.895 4.170 0.003 0.000 0.246 649 I C 1.788 177.967 176.117 0.104 0.000 1.093 649 I CA 1.919 63.284 61.300 0.108 0.000 1.355 649 I CB -0.945 37.122 38.000 0.111 0.000 1.046 649 I HN 0.034 nan 8.210 nan 0.000 0.413 650 T N -0.258 114.370 114.554 0.123 0.000 3.055 650 T HA -0.097 4.255 4.350 0.003 0.000 0.265 650 T C 1.625 176.383 174.700 0.096 0.000 1.111 650 T CA 0.608 62.776 62.100 0.114 0.000 1.118 650 T CB 0.006 68.950 68.868 0.125 0.000 0.909 650 T HN 0.135 nan 8.240 nan 0.000 0.501 651 K N 2.684 123.134 120.400 0.083 0.000 1.970 651 K HA 0.057 4.379 4.320 0.003 0.000 0.225 651 K C 1.254 177.891 176.600 0.062 0.000 1.045 651 K CA 1.369 57.692 56.287 0.061 0.000 1.002 651 K CB -0.655 31.874 32.500 0.048 0.000 0.743 651 K HN 0.220 nan 8.250 nan 0.000 0.445 652 A N 1.000 123.853 122.820 0.056 0.000 3.048 652 A HA 0.091 4.413 4.320 0.003 0.000 0.264 652 A C 0.350 177.968 177.584 0.056 0.000 1.796 652 A CA 0.167 52.233 52.037 0.048 0.000 1.445 652 A CB -0.550 18.476 19.000 0.043 0.000 1.074 652 A HN 0.310 nan 8.150 nan 0.000 0.621 653 K N 1.678 122.119 120.400 0.069 0.000 2.493 653 K HA 0.210 4.532 4.320 0.003 0.000 0.207 653 K C 0.444 177.058 176.600 0.024 0.000 1.033 653 K CA 0.008 56.343 56.287 0.081 0.000 1.161 653 K CB -0.446 32.137 32.500 0.137 0.000 0.873 653 K HN 0.710 nan 8.250 nan 0.000 0.491 654 I N -1.319 119.232 120.570 -0.031 0.000 2.664 654 I HA 0.307 4.479 4.170 0.003 0.000 0.291 654 I C -0.860 175.175 176.117 -0.137 0.000 1.120 654 I CA -0.407 60.800 61.300 -0.157 0.000 1.503 654 I CB -0.497 37.430 38.000 -0.122 0.000 1.506 654 I HN 0.028 nan 8.210 nan 0.000 0.621 655 N N 1.487 120.124 118.700 -0.104 0.000 3.157 655 N HA 0.712 5.454 4.740 0.003 0.000 0.291 655 N C -1.032 174.452 175.510 -0.044 0.000 1.515 655 N CA -0.851 52.177 53.050 -0.037 0.000 0.807 655 N CB 2.237 40.785 38.487 0.102 0.000 1.672 655 N HN 0.380 nan 8.380 nan 0.000 0.592 656 T N -1.117 113.473 114.554 0.060 0.000 3.097 656 T HA 0.694 5.046 4.350 0.003 0.000 0.332 656 T C -0.958 173.897 174.700 0.259 0.000 1.269 656 T CA -0.451 61.686 62.100 0.061 0.000 1.076 656 T CB 1.356 70.156 68.868 -0.114 0.000 1.209 656 T HN 0.427 nan 8.240 nan 0.000 0.474 657 I N 0.851 121.534 120.570 0.187 0.000 3.486 657 I HA 0.646 4.818 4.170 0.003 0.000 0.316 657 I C -2.585 173.600 176.117 0.114 0.000 1.230 657 I CA -2.357 59.067 61.300 0.207 0.000 0.948 657 I CB 1.163 39.243 38.000 0.134 0.000 1.340 657 I HN 0.496 nan 8.210 nan 0.000 0.474 658 P HA 0.191 nan 4.420 nan 0.000 0.243 658 P C -0.261 177.052 177.300 0.021 0.000 1.134 658 P CA 0.804 63.933 63.100 0.048 0.000 1.109 658 P CB -1.098 30.623 31.700 0.036 0.000 1.140 659 T N 0.674 115.244 114.554 0.026 0.000 2.885 659 T HA 0.423 4.774 4.350 0.003 0.000 0.356 659 T C 1.357 176.028 174.700 -0.048 0.000 1.137 659 T CA 0.493 62.577 62.100 -0.026 0.000 1.014 659 T CB -0.593 68.280 68.868 0.008 0.000 1.410 659 T HN 0.406 nan 8.240 nan 0.000 0.532 660 S N -2.122 113.525 115.700 -0.088 0.000 3.473 660 S HA 0.128 4.599 4.470 0.003 0.000 0.339 660 S C 1.051 175.617 174.600 -0.056 0.000 1.148 660 S CA 1.659 59.828 58.200 -0.051 0.000 0.969 660 S CB -1.962 61.232 63.200 -0.010 0.000 0.936 660 S HN 2.183 nan 8.310 nan 0.000 0.530 661 A N -1.860 120.906 122.820 -0.091 0.000 2.425 661 A HA 0.690 5.012 4.320 0.003 0.000 0.201 661 A C 1.496 178.994 177.584 -0.144 0.000 1.431 661 A CA 1.537 53.526 52.037 -0.079 0.000 1.066 661 A CB -0.438 18.532 19.000 -0.051 0.000 1.318 661 A HN 1.593 nan 8.150 nan 0.000 0.534 662 E N -1.101 118.960 120.200 -0.232 0.000 2.418 662 E HA 0.409 4.761 4.350 0.003 0.000 0.197 662 E C 0.560 177.008 176.600 -0.255 0.000 1.026 662 E CA 1.232 57.395 56.400 -0.395 0.000 0.862 662 E CB -0.873 28.452 29.700 -0.624 0.000 0.799 662 E HN 1.507 nan 8.360 nan 0.000 0.518 694 V N 0.689 120.619 119.914 0.026 0.000 4.923 694 V HA -0.168 3.954 4.120 0.003 0.000 0.378 694 V C 0.578 176.691 176.094 0.032 0.000 0.678 694 V CA 1.297 63.614 62.300 0.028 0.000 1.503 694 V CB -1.312 30.526 31.823 0.024 0.000 1.812 694 V HN 1.138 nan 8.190 nan 0.000 0.469 695 K N 4.627 125.050 120.400 0.039 0.000 2.402 695 K HA 0.233 4.555 4.320 0.003 0.000 0.285 695 K C 0.810 177.437 176.600 0.045 0.000 1.054 695 K CA 0.584 56.898 56.287 0.045 0.000 1.001 695 K CB 0.403 32.937 32.500 0.058 0.000 0.946 695 K HN 0.718 nan 8.250 nan 0.000 0.473 696 K N 4.164 124.588 120.400 0.040 0.000 2.705 696 K HA 0.080 4.402 4.320 0.003 0.000 0.197 696 K C 0.947 177.568 176.600 0.035 0.000 1.624 696 K CA -0.183 56.127 56.287 0.038 0.000 1.197 696 K CB 0.346 32.864 32.500 0.030 0.000 1.603 696 K HN 0.482 nan 8.250 nan 0.000 0.597 697 I N 1.708 122.297 120.570 0.031 0.000 2.867 697 I HA 0.182 4.354 4.170 0.003 0.000 0.265 697 I C 1.505 177.636 176.117 0.024 0.000 1.162 697 I CA 0.453 61.769 61.300 0.026 0.000 1.471 697 I CB -0.702 37.310 38.000 0.020 0.000 1.123 697 I HN 0.104 nan 8.210 nan 0.000 0.440 698 A N 0.484 123.321 122.820 0.028 0.000 2.275 698 A HA 0.650 4.972 4.320 0.003 0.000 0.282 698 A C 0.685 178.297 177.584 0.046 0.000 1.275 698 A CA 0.456 52.506 52.037 0.023 0.000 0.842 698 A CB -0.206 18.813 19.000 0.032 0.000 1.280 698 A HN 0.555 nan 8.150 nan 0.000 0.508 699 G N -3.357 105.477 108.800 0.058 0.000 2.650 699 G HA2 0.123 4.085 3.960 0.003 0.000 0.686 699 G HA3 0.123 4.085 3.960 0.003 0.000 0.686 699 G C -1.013 173.958 174.900 0.118 0.000 1.205 699 G CA -0.560 44.634 45.100 0.156 0.000 0.781 699 G HN 0.964 nan 8.290 nan 0.000 0.648 700 Y N 1.489 121.836 120.300 0.078 0.000 2.636 700 Y HA 0.471 5.023 4.550 0.003 0.000 0.341 700 Y C 1.467 177.415 175.900 0.079 0.000 1.169 700 Y CA -0.454 57.696 58.100 0.085 0.000 1.498 700 Y CB 0.586 39.107 38.460 0.102 0.000 1.362 700 Y HN 0.429 nan 8.280 nan 0.000 0.494 701 L N -0.122 121.185 121.223 0.141 0.000 2.653 701 L HA 0.161 4.503 4.340 0.003 0.000 0.230 701 L C 1.479 178.395 176.870 0.076 0.000 1.055 701 L CA 0.675 55.572 54.840 0.094 0.000 0.880 701 L CB 0.051 42.144 42.059 0.057 0.000 1.195 701 L HN 0.215 nan 8.230 nan 0.000 0.492 702 S N 0.643 116.386 115.700 0.072 0.000 2.618 702 S HA 0.079 4.550 4.470 0.003 0.000 0.242 702 S C 0.235 174.910 174.600 0.125 0.000 0.972 702 S CA -0.029 58.218 58.200 0.079 0.000 1.004 702 S CB -0.441 62.793 63.200 0.058 0.000 0.778 702 S HN 0.440 nan 8.310 nan 0.000 0.459 703 D N -0.180 120.314 120.400 0.158 0.000 2.980 703 D HA 0.028 4.670 4.640 0.003 0.000 0.333 703 D C 0.758 177.193 176.300 0.225 0.000 1.356 703 D CA -0.639 53.482 54.000 0.201 0.000 0.847 703 D CB -0.421 40.502 40.800 0.204 0.000 1.122 703 D HN 0.233 nan 8.370 nan 0.000 0.475 704 Y N 1.813 122.146 120.300 0.055 0.000 2.062 704 Y HA -0.276 4.276 4.550 0.004 0.000 0.276 704 Y C 0.189 176.020 175.900 -0.114 0.000 1.189 704 Y CA 1.564 59.608 58.100 -0.092 0.000 1.130 704 Y CB -0.592 37.706 38.460 -0.269 0.000 0.959 704 Y HN 0.052 nan 8.280 nan 0.000 0.499 705 Y N 1.937 122.228 120.300 -0.015 0.000 2.734 705 Y HA 0.073 4.624 4.550 0.003 0.000 0.353 705 Y C 0.580 176.471 175.900 -0.015 0.000 1.244 705 Y CA -0.325 57.712 58.100 -0.106 0.000 1.950 705 Y CB -1.178 37.274 38.460 -0.014 0.000 2.028 705 Y HN 0.116 nan 8.280 nan 0.000 0.421 706 N N 1.075 119.819 118.700 0.073 0.000 2.406 706 N HA -0.071 4.671 4.740 0.003 0.000 0.265 706 N C 1.295 176.859 175.510 0.089 0.000 1.203 706 N CA 0.369 53.490 53.050 0.119 0.000 0.945 706 N CB 1.004 39.582 38.487 0.151 0.000 1.165 706 N HN 0.499 nan 8.380 nan 0.000 0.485 707 S N 3.422 119.171 115.700 0.081 0.000 2.378 707 S HA -0.189 4.283 4.470 0.003 0.000 0.229 707 S C 0.857 175.472 174.600 0.025 0.000 1.052 707 S CA 1.416 59.638 58.200 0.035 0.000 1.084 707 S CB -0.225 62.984 63.200 0.016 0.000 0.950 707 S HN 0.741 nan 8.310 nan 0.000 0.440 708 A N 1.771 124.615 122.820 0.040 0.000 2.618 708 A HA 0.248 4.570 4.320 0.003 0.000 0.293 708 A C 0.804 178.328 177.584 -0.100 0.000 1.413 708 A CA 0.110 52.166 52.037 0.030 0.000 1.074 708 A CB -0.569 18.438 19.000 0.011 0.000 1.087 708 A HN 0.626 nan 8.150 nan 0.000 0.553 709 N N 0.174 118.836 118.700 -0.063 0.000 1.850 709 N HA -0.098 4.644 4.740 0.003 0.000 0.230 709 N C 1.044 176.455 175.510 -0.166 0.000 1.419 709 N CA 0.452 53.344 53.050 -0.263 0.000 0.762 709 N CB 0.181 38.686 38.487 0.030 0.000 1.047 709 N HN 0.888 nan 8.380 nan 0.000 0.503 710 H N 1.634 120.581 119.070 -0.207 0.000 2.545 710 H HA 0.030 4.588 4.556 0.003 0.000 0.282 710 H C 1.957 177.203 175.328 -0.137 0.000 1.020 710 H CA 0.639 56.618 56.048 -0.115 0.000 1.243 710 H CB -0.548 29.169 29.762 -0.076 0.000 1.377 710 H HN 0.430 nan 8.280 nan 0.000 0.581 711 I N -2.394 117.800 120.570 -0.627 0.000 2.500 711 I HA 0.056 4.228 4.170 0.003 0.000 0.252 711 I C 0.367 176.371 176.117 -0.189 0.000 1.142 711 I CA 0.049 61.032 61.300 -0.528 0.000 1.451 711 I CB -0.441 37.205 38.000 -0.591 0.000 1.093 711 I HN -0.215 nan 8.210 nan 0.000 0.430 712 F N 2.789 122.715 119.950 -0.040 0.000 2.426 712 F HA 0.340 4.869 4.527 0.004 0.000 0.309 712 F C 1.241 177.041 175.800 0.000 0.000 1.246 712 F CA -1.471 56.526 58.000 -0.004 0.000 1.229 712 F CB 0.009 39.025 39.000 0.027 0.000 1.255 712 F HN 0.062 nan 8.300 nan 0.000 0.558 713 S N -0.270 115.565 115.700 0.224 0.000 2.608 713 S HA 0.351 4.823 4.470 0.003 0.000 0.291 713 S C 0.537 175.203 174.600 0.111 0.000 1.146 713 S CA -0.724 57.546 58.200 0.117 0.000 1.043 713 S CB 1.620 64.861 63.200 0.068 0.000 1.037 713 S HN 0.489 nan 8.310 nan 0.000 0.520 714 Q N 1.558 121.405 119.800 0.078 0.000 2.197 714 Q HA -0.252 4.090 4.340 0.003 0.000 0.211 714 Q C 1.363 177.398 176.000 0.058 0.000 0.993 714 Q CA 2.395 58.240 55.803 0.070 0.000 0.883 714 Q CB -0.930 27.831 28.738 0.038 0.000 0.916 714 Q HN 0.895 nan 8.270 nan 0.000 0.418 715 E N 0.703 120.923 120.200 0.033 0.000 2.028 715 E HA -0.148 4.204 4.350 0.003 0.000 0.190 715 E C 1.950 178.568 176.600 0.030 0.000 0.984 715 E CA 1.027 57.438 56.400 0.019 0.000 0.800 715 E CB -0.145 29.551 29.700 -0.006 0.000 0.758 715 E HN 0.462 nan 8.360 nan 0.000 0.448 716 K N 1.587 122.002 120.400 0.024 0.000 2.001 716 K HA -0.254 4.068 4.320 0.003 0.000 0.214 716 K C 1.981 178.589 176.600 0.014 0.000 1.050 716 K CA 1.863 58.137 56.287 -0.022 0.000 0.934 716 K CB 0.041 32.511 32.500 -0.049 0.000 0.718 716 K HN -0.077 nan 8.250 nan 0.000 0.443 717 K N 0.336 120.796 120.400 0.100 0.000 2.000 717 K HA -0.254 4.068 4.320 0.003 0.000 0.218 717 K C 2.238 178.910 176.600 0.120 0.000 1.053 717 K CA 2.358 58.727 56.287 0.137 0.000 0.946 717 K CB -0.440 32.157 32.500 0.161 0.000 0.723 717 K HN 0.361 nan 8.250 nan 0.000 0.446 718 R N 1.590 122.163 120.500 0.123 0.000 2.117 718 R HA -0.177 4.165 4.340 0.003 0.000 0.243 718 R C 1.854 178.265 176.300 0.186 0.000 1.143 718 R CA 1.808 57.998 56.100 0.149 0.000 0.968 718 R CB -0.315 30.068 30.300 0.139 0.000 0.863 718 R HN 0.124 nan 8.270 nan 0.000 0.444 719 K N 1.160 121.659 120.400 0.166 0.000 1.991 719 K HA -0.036 4.286 4.320 0.003 0.000 0.207 719 K C 2.357 179.198 176.600 0.401 0.000 1.045 719 K CA 1.849 58.287 56.287 0.251 0.000 0.937 719 K CB -0.357 32.177 32.500 0.056 0.000 0.720 719 K HN 0.358 nan 8.250 nan 0.000 0.438 720 I N -0.902 119.796 120.570 0.214 0.000 2.226 720 I HA -0.246 3.926 4.170 0.003 0.000 0.245 720 I C 1.914 178.191 176.117 0.267 0.000 1.100 720 I CA 1.401 62.825 61.300 0.207 0.000 1.374 720 I CB -0.509 37.498 38.000 0.011 0.000 1.057 720 I HN -0.073 nan 8.210 nan 0.000 0.413 721 S N 2.208 118.042 115.700 0.224 0.000 2.377 721 S HA -0.211 4.260 4.470 0.003 0.000 0.224 721 S C 2.004 176.779 174.600 0.292 0.000 1.042 721 S CA 2.352 60.738 58.200 0.309 0.000 1.086 721 S CB -0.760 62.607 63.200 0.279 0.000 0.995 721 S HN 0.518 nan 8.310 nan 0.000 0.428 722 I N 0.583 121.274 120.570 0.203 0.000 2.181 722 I HA -0.273 3.899 4.170 0.003 0.000 0.247 722 I C 2.194 178.290 176.117 -0.034 0.000 1.081 722 I CA 1.674 63.026 61.300 0.086 0.000 1.340 722 I CB -0.522 37.558 38.000 0.133 0.000 1.036 722 I HN 0.197 nan 8.210 nan 0.000 0.417 723 F N 2.406 122.178 119.950 -0.295 0.000 2.069 723 F HA -0.235 4.294 4.527 0.003 0.000 0.298 723 F C 2.696 178.416 175.800 -0.134 0.000 1.113 723 F CA 1.656 59.420 58.000 -0.394 0.000 1.214 723 F CB -0.338 38.433 39.000 -0.382 0.000 0.978 723 F HN -0.066 nan 8.300 nan 0.000 0.474 724 R N 0.645 121.111 120.500 -0.057 0.000 2.091 724 R HA -0.084 4.258 4.340 0.003 0.000 0.238 724 R C 2.552 178.748 176.300 -0.174 0.000 1.136 724 R CA 1.182 57.231 56.100 -0.084 0.000 0.959 724 R CB -2.154 28.270 30.300 0.208 0.000 0.856 724 R HN 0.473 nan 8.270 nan 0.000 0.437 725 G N 1.900 110.581 108.800 -0.199 0.000 2.433 725 G HA2 -0.200 3.762 3.960 0.003 0.000 0.216 725 G HA3 -0.200 3.762 3.960 0.003 0.000 0.216 725 G C 1.645 176.368 174.900 -0.294 0.000 1.186 725 G CA 0.776 45.666 45.100 -0.351 0.000 0.779 725 G HN 0.270 nan 8.290 nan 0.000 0.543 726 I N 1.028 121.456 120.570 -0.237 0.000 2.335 726 I HA -0.236 3.936 4.170 0.003 0.000 0.251 726 I C 2.859 178.724 176.117 -0.420 0.000 1.129 726 I CA 1.362 62.539 61.300 -0.206 0.000 1.402 726 I CB -0.299 37.604 38.000 -0.162 0.000 1.069 726 I HN 0.254 nan 8.210 nan 0.000 0.424 727 Q N 2.208 121.712 119.800 -0.493 0.000 2.112 727 Q HA -0.249 4.093 4.340 0.003 0.000 0.206 727 Q C 2.161 177.985 176.000 -0.294 0.000 0.987 727 Q CA 2.490 58.003 55.803 -0.483 0.000 0.858 727 Q CB -0.139 28.335 28.738 -0.440 0.000 0.905 727 Q HN 0.545 nan 8.270 nan 0.000 0.420 728 A N -0.587 122.092 122.820 -0.236 0.000 2.123 728 A HA -0.062 4.260 4.320 0.003 0.000 0.214 728 A C 1.750 179.233 177.584 -0.168 0.000 1.152 728 A CA 0.397 52.331 52.037 -0.170 0.000 0.728 728 A CB -0.626 18.266 19.000 -0.180 0.000 0.814 728 A HN 0.460 nan 8.150 nan 0.000 0.464 729 Y N 0.900 120.996 120.300 -0.340 0.000 2.070 729 Y HA -0.172 4.379 4.550 0.003 0.000 0.280 729 Y C 1.506 177.267 175.900 -0.232 0.000 1.148 729 Y CA 1.921 59.817 58.100 -0.339 0.000 1.125 729 Y CB -0.047 38.148 38.460 -0.440 0.000 0.975 729 Y HN 0.465 nan 8.280 nan 0.000 0.492 730 N N 0.317 118.993 118.700 -0.040 0.000 3.114 730 N HA 0.062 4.804 4.740 0.003 0.000 0.289 730 N C 0.350 175.809 175.510 -0.084 0.000 1.519 730 N CA 0.005 53.026 53.050 -0.049 0.000 1.026 730 N CB 0.339 38.788 38.487 -0.063 0.000 1.306 730 N HN 0.578 nan 8.380 nan 0.000 0.495 731 E N 1.368 121.535 120.200 -0.055 0.000 2.046 731 E HA -0.002 4.350 4.350 0.003 0.000 0.199 731 E C 1.286 177.885 176.600 -0.002 0.000 0.948 731 E CA 0.396 56.775 56.400 -0.034 0.000 0.876 731 E CB -0.142 29.546 29.700 -0.021 0.000 0.901 731 E HN 0.489 nan 8.360 nan 0.000 0.479 732 I N -1.503 119.074 120.570 0.011 0.000 4.310 732 I HA 0.322 4.494 4.170 0.003 0.000 0.328 732 I C 1.929 178.034 176.117 -0.019 0.000 1.406 732 I CA -0.294 61.010 61.300 0.008 0.000 1.174 732 I CB 0.529 38.546 38.000 0.028 0.000 1.279 732 I HN 0.101 nan 8.210 nan 0.000 0.471 733 E N 2.564 122.757 120.200 -0.011 0.000 2.072 733 E HA -0.242 4.110 4.350 0.003 0.000 0.191 733 E C 1.650 178.184 176.600 -0.112 0.000 0.985 733 E CA 1.114 57.485 56.400 -0.048 0.000 0.801 733 E CB -0.009 29.698 29.700 0.012 0.000 0.750 733 E HN 0.515 nan 8.360 nan 0.000 0.452 734 N N 1.117 119.787 118.700 -0.050 0.000 2.666 734 N HA -0.113 4.629 4.740 0.003 0.000 0.194 734 N C 0.774 176.241 175.510 -0.072 0.000 1.220 734 N CA 0.144 53.170 53.050 -0.039 0.000 0.928 734 N CB 0.105 38.595 38.487 0.005 0.000 0.997 734 N HN 0.066 nan 8.380 nan 0.000 0.447 735 V N 1.675 121.517 119.914 -0.119 0.000 3.451 735 V HA 0.021 4.143 4.120 0.003 0.000 0.332 735 V C 1.539 177.528 176.094 -0.174 0.000 1.198 735 V CA 0.126 62.349 62.300 -0.129 0.000 1.317 735 V CB -0.850 30.892 31.823 -0.136 0.000 1.117 735 V HN 0.289 nan 8.190 nan 0.000 0.421 736 L N 0.206 121.339 121.223 -0.149 0.000 2.549 736 L HA 0.055 4.397 4.340 0.003 0.000 0.230 736 L C 1.510 178.324 176.870 -0.092 0.000 1.162 736 L CA 0.935 55.693 54.840 -0.137 0.000 0.834 736 L CB -0.279 41.729 42.059 -0.085 0.000 0.947 736 L HN 0.255 nan 8.230 nan 0.000 0.452 737 K N -0.617 119.736 120.400 -0.079 0.000 3.012 737 K HA 0.213 4.535 4.320 0.003 0.000 0.207 737 K C 0.185 176.750 176.600 -0.059 0.000 1.130 737 K CA 0.001 56.254 56.287 -0.056 0.000 1.021 737 K CB 0.997 33.476 32.500 -0.034 0.000 0.736 737 K HN 0.013 nan 8.250 nan 0.000 0.448 738 S N 0.494 116.145 115.700 -0.082 0.000 2.618 738 S HA 0.093 4.565 4.470 0.003 0.000 0.254 738 S C 1.647 176.208 174.600 -0.066 0.000 1.284 738 S CA 0.076 58.230 58.200 -0.076 0.000 0.975 738 S CB 0.727 63.868 63.200 -0.098 0.000 1.022 738 S HN 0.212 nan 8.310 nan 0.000 0.571 739 K N -0.043 120.320 120.400 -0.061 0.000 1.988 739 K HA -0.125 4.197 4.320 0.003 0.000 0.221 739 K C 0.544 177.119 176.600 -0.042 0.000 1.053 739 K CA 1.802 58.061 56.287 -0.047 0.000 0.959 739 K CB -0.375 32.098 32.500 -0.044 0.000 0.728 739 K HN 0.651 nan 8.250 nan 0.000 0.447 740 Q N 0.286 120.055 119.800 -0.052 0.000 3.258 740 Q HA 0.315 4.657 4.340 0.003 0.000 0.214 740 Q C -1.543 174.425 176.000 -0.053 0.000 0.873 740 Q CA 0.096 55.876 55.803 -0.038 0.000 0.752 740 Q CB 0.441 29.164 28.738 -0.024 0.000 1.396 740 Q HN 0.160 nan 8.270 nan 0.000 0.463 741 I N 2.541 123.076 120.570 -0.057 0.000 2.416 741 I HA 0.516 4.688 4.170 0.003 0.000 0.288 741 I C 0.537 176.675 176.117 0.036 0.000 1.051 741 I CA -0.700 60.562 61.300 -0.063 0.000 1.375 741 I CB 1.363 39.314 38.000 -0.083 0.000 1.407 741 I HN 0.679 nan 8.210 nan 0.000 0.516 742 A N 8.371 131.258 122.820 0.112 0.000 2.425 742 A HA 0.309 4.631 4.320 0.003 0.000 0.249 742 A C -1.646 176.070 177.584 0.220 0.000 1.084 742 A CA -1.132 51.016 52.037 0.185 0.000 0.781 742 A CB -0.152 19.007 19.000 0.265 0.000 1.019 742 A HN 0.577 nan 8.150 nan 0.000 0.490 743 P HA -0.137 nan 4.420 nan 0.000 0.227 743 P C 1.066 178.448 177.300 0.136 0.000 1.145 743 P CA 0.959 64.131 63.100 0.120 0.000 0.769 743 P CB 0.329 32.073 31.700 0.073 0.000 0.769 744 E N -1.586 118.706 120.200 0.154 0.000 2.051 744 E HA -0.132 4.220 4.350 0.003 0.000 0.189 744 E C 1.796 178.451 176.600 0.091 0.000 0.979 744 E CA 1.302 57.736 56.400 0.056 0.000 0.803 744 E CB -0.533 29.134 29.700 -0.055 0.000 0.761 744 E HN 0.366 nan 8.360 nan 0.000 0.451 745 Y N 1.292 121.719 120.300 0.212 0.000 2.133 745 Y HA -0.192 4.360 4.550 0.003 0.000 0.287 745 Y C 2.512 178.786 175.900 0.624 0.000 1.134 745 Y CA 1.464 59.828 58.100 0.440 0.000 1.133 745 Y CB -0.558 38.208 38.460 0.510 0.000 0.987 745 Y HN -0.037 nan 8.280 nan 0.000 0.502 746 K N 1.112 121.833 120.400 0.536 0.000 2.032 746 K HA -0.307 4.015 4.320 0.003 0.000 0.218 746 K C 1.775 178.570 176.600 0.325 0.000 1.054 746 K CA 2.259 58.758 56.287 0.353 0.000 0.941 746 K CB -0.954 31.649 32.500 0.171 0.000 0.720 746 K HN 0.410 nan 8.250 nan 0.000 0.449 747 N N -1.639 117.198 118.700 0.230 0.000 2.049 747 N HA -0.305 4.437 4.740 0.003 0.000 0.198 747 N C 1.865 177.482 175.510 0.178 0.000 1.030 747 N CA 1.804 54.944 53.050 0.150 0.000 0.870 747 N CB -0.316 38.225 38.487 0.090 0.000 1.045 747 N HN 0.373 nan 8.380 nan 0.000 0.434 748 Y N 0.770 121.123 120.300 0.088 0.000 2.036 748 Y HA -0.224 4.327 4.550 0.003 0.000 0.273 748 Y C 1.919 177.829 175.900 0.017 0.000 1.135 748 Y CA 1.912 60.008 58.100 -0.007 0.000 1.106 748 Y CB -1.073 37.249 38.460 -0.229 0.000 0.976 748 Y HN 0.053 nan 8.280 nan 0.000 0.483 749 F N 0.803 120.615 119.950 -0.230 0.000 2.087 749 F HA -0.335 4.194 4.527 0.003 0.000 0.299 749 F C 2.689 178.313 175.800 -0.293 0.000 1.100 749 F CA 1.966 59.756 58.000 -0.350 0.000 1.226 749 F CB -1.110 37.845 39.000 -0.075 0.000 0.983 749 F HN 0.169 nan 8.300 nan 0.000 0.479 750 Q N -0.322 119.524 119.800 0.078 0.000 1.956 750 Q HA -0.287 4.055 4.340 0.003 0.000 0.208 750 Q C 2.218 178.184 176.000 -0.057 0.000 0.998 750 Q CA 2.295 58.106 55.803 0.014 0.000 0.855 750 Q CB -1.318 27.464 28.738 0.072 0.000 0.928 750 Q HN 0.514 nan 8.270 nan 0.000 0.418 751 Y N 1.255 121.459 120.300 -0.160 0.000 2.062 751 Y HA -0.295 4.257 4.550 0.003 0.000 0.276 751 Y C 2.290 178.021 175.900 -0.282 0.000 1.189 751 Y CA 1.939 59.931 58.100 -0.180 0.000 1.130 751 Y CB -0.826 37.552 38.460 -0.137 0.000 0.959 751 Y HN 0.183 nan 8.280 nan 0.000 0.499 752 L N 0.488 121.419 121.223 -0.488 0.000 2.043 752 L HA -0.311 4.031 4.340 0.003 0.000 0.212 752 L C 2.718 179.250 176.870 -0.563 0.000 1.075 752 L CA 2.415 56.874 54.840 -0.635 0.000 0.752 752 L CB -0.573 41.006 42.059 -0.800 0.000 0.891 752 L HN 0.336 nan 8.230 nan 0.000 0.432 753 K N -0.109 119.994 120.400 -0.495 0.000 2.097 753 K HA -0.226 4.096 4.320 0.003 0.000 0.206 753 K C 1.762 178.069 176.600 -0.488 0.000 1.049 753 K CA 1.817 57.737 56.287 -0.612 0.000 0.933 753 K CB -0.133 32.091 32.500 -0.460 0.000 0.717 753 K HN 0.471 nan 8.250 nan 0.000 0.442 754 E N -0.038 119.962 120.200 -0.334 0.000 2.268 754 E HA -0.136 4.215 4.350 0.003 0.000 0.195 754 E C 2.111 178.529 176.600 -0.304 0.000 0.995 754 E CA 0.684 56.943 56.400 -0.235 0.000 0.836 754 E CB 0.146 29.770 29.700 -0.128 0.000 0.763 754 E HN 0.304 nan 8.360 nan 0.000 0.491 755 R N 0.364 120.597 120.500 -0.445 0.000 2.052 755 R HA 0.052 4.394 4.340 0.003 0.000 0.224 755 R C 2.424 178.508 176.300 -0.361 0.000 1.149 755 R CA 0.757 56.605 56.100 -0.421 0.000 0.962 755 R CB -0.280 29.710 30.300 -0.518 0.000 0.856 755 R HN 0.155 nan 8.270 nan 0.000 0.433 756 I N 1.090 121.378 120.570 -0.470 0.000 2.502 756 I HA -0.266 3.906 4.170 0.003 0.000 0.258 756 I C 1.885 177.770 176.117 -0.388 0.000 1.172 756 I CA 1.246 62.245 61.300 -0.502 0.000 1.430 756 I CB -0.578 36.980 38.000 -0.736 0.000 1.086 756 I HN 0.214 nan 8.210 nan 0.000 0.440 757 T N 0.666 115.030 114.554 -0.315 0.000 2.701 757 T HA -0.087 4.264 4.350 0.003 0.000 0.263 757 T C 1.736 176.437 174.700 0.003 0.000 1.040 757 T CA 1.382 63.432 62.100 -0.083 0.000 1.147 757 T CB -0.240 68.618 68.868 -0.017 0.000 0.865 757 T HN 0.364 nan 8.240 nan 0.000 0.426 758 N N 1.335 120.000 118.700 -0.057 0.000 2.216 758 N HA -0.052 4.690 4.740 0.003 0.000 0.183 758 N C 1.542 177.038 175.510 -0.023 0.000 1.017 758 N CA 0.488 53.524 53.050 -0.023 0.000 0.861 758 N CB -0.321 38.140 38.487 -0.044 0.000 0.986 758 N HN 0.446 nan 8.380 nan 0.000 0.428 759 Q N 1.162 120.914 119.800 -0.081 0.000 2.294 759 Q HA 0.084 4.426 4.340 0.003 0.000 0.207 759 Q C 0.148 176.131 176.000 -0.029 0.000 0.887 759 Q CA 0.005 55.766 55.803 -0.070 0.000 0.987 759 Q CB 0.020 28.656 28.738 -0.170 0.000 1.101 759 Q HN 0.088 nan 8.270 nan 0.000 0.447 760 V N -1.647 118.288 119.914 0.034 0.000 3.930 760 V HA -0.121 4.001 4.120 0.003 0.000 0.172 760 V C 1.393 177.562 176.094 0.124 0.000 1.399 760 V CA 0.210 62.571 62.300 0.101 0.000 1.191 760 V CB -0.110 31.809 31.823 0.159 0.000 1.204 760 V HN 0.173 nan 8.190 nan 0.000 0.584 761 Q N 0.614 120.485 119.800 0.118 0.000 2.217 761 Q HA -0.262 4.080 4.340 0.003 0.000 0.209 761 Q C 1.927 177.980 176.000 0.088 0.000 0.988 761 Q CA 2.539 58.403 55.803 0.102 0.000 0.878 761 Q CB -0.474 28.313 28.738 0.082 0.000 0.909 761 Q HN 0.575 nan 8.270 nan 0.000 0.424 762 L N -0.601 120.668 121.223 0.077 0.000 1.976 762 L HA -0.136 4.205 4.340 0.003 0.000 0.209 762 L C 1.912 178.847 176.870 0.109 0.000 1.071 762 L CA 1.713 56.595 54.840 0.069 0.000 0.746 762 L CB -0.559 41.529 42.059 0.048 0.000 0.890 762 L HN 0.352 nan 8.230 nan 0.000 0.432 763 L N -1.129 120.172 121.223 0.129 0.000 2.129 763 L HA -0.274 4.068 4.340 0.003 0.000 0.212 763 L C 2.412 179.382 176.870 0.167 0.000 1.087 763 L CA 1.323 56.263 54.840 0.167 0.000 0.757 763 L CB -0.731 41.427 42.059 0.165 0.000 0.896 763 L HN 0.361 nan 8.230 nan 0.000 0.434 764 L N -0.739 120.569 121.223 0.141 0.000 1.982 764 L HA -0.150 4.191 4.340 0.003 0.000 0.206 764 L C 2.869 179.809 176.870 0.117 0.000 1.078 764 L CA 1.819 56.732 54.840 0.122 0.000 0.749 764 L CB -1.363 40.762 42.059 0.110 0.000 0.894 764 L HN 0.359 nan 8.230 nan 0.000 0.436 765 T N -3.556 111.061 114.554 0.106 0.000 2.802 765 T HA -0.357 3.995 4.350 0.003 0.000 0.269 765 T C 1.706 176.492 174.700 0.145 0.000 1.062 765 T CA 1.879 64.037 62.100 0.098 0.000 1.133 765 T CB -1.008 67.903 68.868 0.072 0.000 0.852 765 T HN 0.466 nan 8.240 nan 0.000 0.485 766 H N 0.589 119.685 119.070 0.044 0.000 2.426 766 H HA -0.029 4.529 4.556 0.003 0.000 0.298 766 H C 0.758 176.107 175.328 0.035 0.000 1.107 766 H CA 1.141 57.213 56.048 0.041 0.000 1.298 766 H CB 0.211 30.001 29.762 0.048 0.000 1.377 766 H HN 0.369 nan 8.280 nan 0.000 0.519 767 Q N 0.333 120.206 119.800 0.121 0.000 3.429 767 Q HA 0.149 4.491 4.340 0.003 0.000 0.190 767 Q C -1.239 174.789 176.000 0.046 0.000 0.807 767 Q CA -0.376 55.451 55.803 0.040 0.000 0.854 767 Q CB 0.706 29.425 28.738 -0.033 0.000 1.481 767 Q HN 0.100 nan 8.270 nan 0.000 0.463 774 K N 2.836 123.198 120.400 -0.063 0.000 2.972 774 K HA 0.138 4.460 4.320 0.003 0.000 0.257 774 K C 0.465 176.971 176.600 -0.155 0.000 1.118 774 K CA 0.476 56.682 56.287 -0.135 0.000 1.142 774 K CB -0.925 31.574 32.500 -0.003 0.000 1.252 774 K HN 0.391 nan 8.250 nan 0.000 0.266 775 L N -0.218 120.846 121.223 -0.265 0.000 2.630 775 L HA 0.322 4.664 4.340 0.003 0.000 0.180 775 L C 0.315 177.096 176.870 -0.149 0.000 1.221 775 L CA 0.448 55.195 54.840 -0.155 0.000 0.853 775 L CB -0.324 41.663 42.059 -0.121 0.000 1.172 775 L HN 0.297 nan 8.230 nan 0.000 0.508 776 L N -0.861 120.246 121.223 -0.194 0.000 2.518 776 L HA 0.172 4.513 4.340 0.003 0.000 0.262 776 L C -0.563 176.258 176.870 -0.081 0.000 0.982 776 L CA -0.218 54.560 54.840 -0.103 0.000 0.873 776 L CB 2.315 44.350 42.059 -0.041 0.000 1.198 776 L HN 0.123 nan 8.230 nan 0.000 0.427 777 Y N 1.753 121.920 120.300 -0.222 0.000 2.481 777 Y HA 0.232 4.783 4.550 0.003 0.000 0.247 777 Y C 1.498 177.374 175.900 -0.040 0.000 1.151 777 Y CA 0.038 58.047 58.100 -0.151 0.000 1.238 777 Y CB 0.477 38.826 38.460 -0.186 0.000 1.179 777 Y HN 0.397 nan 8.280 nan 0.000 0.524 778 K N -0.184 120.197 120.400 -0.031 0.000 2.361 778 K HA 0.039 4.361 4.320 0.003 0.000 0.196 778 K C 0.781 177.335 176.600 -0.076 0.000 1.039 778 K CA 0.566 56.812 56.287 -0.068 0.000 1.001 778 K CB 0.196 32.680 32.500 -0.027 0.000 0.795 778 K HN 0.365 nan 8.250 nan 0.000 0.495 779 Q N 0.904 120.674 119.800 -0.051 0.000 2.225 779 Q HA 0.206 4.548 4.340 0.003 0.000 0.222 779 Q C -0.731 175.241 176.000 -0.046 0.000 0.887 779 Q CA 0.169 55.950 55.803 -0.035 0.000 0.958 779 Q CB 0.171 28.909 28.738 -0.000 0.000 1.058 779 Q HN 0.175 nan 8.270 nan 0.000 0.459 780 L N 0.708 121.862 121.223 -0.114 0.000 2.505 780 L HA 0.459 4.801 4.340 0.003 0.000 0.266 780 L C -0.744 175.985 176.870 -0.235 0.000 0.954 780 L CA -0.686 54.054 54.840 -0.166 0.000 0.852 780 L CB 1.860 43.950 42.059 0.052 0.000 1.282 780 L HN -0.013 nan 8.230 nan 0.000 0.403 781 N N 3.170 121.680 118.700 -0.317 0.000 2.607 781 N HA 0.315 5.057 4.740 0.003 0.000 0.271 781 N C -1.580 173.802 175.510 -0.212 0.000 1.142 781 N CA -0.367 52.581 53.050 -0.170 0.000 0.810 781 N CB 0.959 39.373 38.487 -0.123 0.000 1.306 781 N HN 0.317 nan 8.380 nan 0.000 0.536 782 F N 1.710 121.636 119.950 -0.041 0.000 2.451 782 F HA 0.233 4.761 4.527 0.003 0.000 0.356 782 F C 1.337 177.144 175.800 0.011 0.000 1.178 782 F CA -0.409 57.596 58.000 0.009 0.000 1.210 782 F CB 0.571 39.577 39.000 0.009 0.000 1.504 782 F HN 0.225 nan 8.300 nan 0.000 0.598 783 T N -1.063 113.558 114.554 0.113 0.000 3.448 783 T HA 0.588 4.940 4.350 0.003 0.000 0.271 783 T C -0.495 174.248 174.700 0.071 0.000 1.002 783 T CA -0.523 61.627 62.100 0.083 0.000 0.995 783 T CB -0.368 68.526 68.868 0.044 0.000 1.153 783 T HN 0.369 nan 8.240 nan 0.000 0.510 784 E N -0.443 119.816 120.200 0.098 0.000 2.421 784 E HA 0.319 4.671 4.350 0.003 0.000 0.278 784 E C -1.366 175.308 176.600 0.124 0.000 1.141 784 E CA -1.256 55.197 56.400 0.089 0.000 0.880 784 E CB -0.669 29.070 29.700 0.065 0.000 1.381 784 E HN 0.173 nan 8.360 nan 0.000 0.436 785 N N 0.434 119.202 118.700 0.113 0.000 2.292 785 N HA -0.050 4.692 4.740 0.003 0.000 0.258 785 N C 0.281 175.906 175.510 0.192 0.000 1.261 785 N CA 0.367 53.499 53.050 0.137 0.000 0.845 785 N CB 0.285 38.840 38.487 0.114 0.000 1.064 785 N HN 0.624 nan 8.380 nan 0.000 0.471 786 E N 0.379 120.718 120.200 0.232 0.000 2.253 786 E HA -0.340 4.012 4.350 0.003 0.000 0.202 786 E C 1.257 178.126 176.600 0.447 0.000 1.014 786 E CA 1.748 58.354 56.400 0.342 0.000 0.823 786 E CB -0.137 29.731 29.700 0.280 0.000 0.736 786 E HN 0.830 nan 8.360 nan 0.000 0.478 787 T N 0.191 114.939 114.554 0.324 0.000 2.833 787 T HA -0.201 4.151 4.350 0.003 0.000 0.269 787 T C 1.558 176.395 174.700 0.229 0.000 1.054 787 T CA 1.824 64.094 62.100 0.284 0.000 1.135 787 T CB -0.178 68.774 68.868 0.140 0.000 0.869 787 T HN 0.142 nan 8.240 nan 0.000 0.466 788 D N 0.229 120.736 120.400 0.178 0.000 2.149 788 D HA -0.029 4.612 4.640 0.003 0.000 0.201 788 D C 2.031 178.401 176.300 0.118 0.000 0.972 788 D CA 1.080 55.148 54.000 0.113 0.000 0.835 788 D CB -0.409 40.437 40.800 0.077 0.000 0.966 788 D HN 0.555 nan 8.370 nan 0.000 0.476 789 N N -1.549 117.249 118.700 0.163 0.000 2.463 789 N HA -0.039 4.703 4.740 0.003 0.000 0.181 789 N C 1.423 177.049 175.510 0.193 0.000 1.078 789 N CA -0.135 52.967 53.050 0.085 0.000 0.902 789 N CB -0.083 38.355 38.487 -0.082 0.000 0.970 789 N HN 0.143 nan 8.380 nan 0.000 0.451 790 F N 2.180 122.191 119.950 0.101 0.000 2.069 790 F HA -0.271 4.257 4.527 0.003 0.000 0.298 790 F C 2.417 178.092 175.800 -0.209 0.000 1.113 790 F CA 1.827 59.725 58.000 -0.171 0.000 1.214 790 F CB -0.060 38.917 39.000 -0.038 0.000 0.978 790 F HN 0.221 nan 8.300 nan 0.000 0.474 791 E N -0.122 120.230 120.200 0.253 0.000 2.058 791 E HA -0.199 4.153 4.350 0.003 0.000 0.194 791 E C 2.067 178.677 176.600 0.016 0.000 0.997 791 E CA 1.797 58.256 56.400 0.098 0.000 0.801 791 E CB -1.080 28.633 29.700 0.022 0.000 0.746 791 E HN 0.309 nan 8.360 nan 0.000 0.450 792 V N 1.406 121.329 119.914 0.014 0.000 2.215 792 V HA -0.334 3.788 4.120 0.003 0.000 0.249 792 V C 2.292 178.384 176.094 -0.003 0.000 1.054 792 V CA 2.399 64.690 62.300 -0.014 0.000 1.012 792 V CB -0.955 30.842 31.823 -0.044 0.000 0.639 792 V HN 0.362 nan 8.190 nan 0.000 0.448 793 F N 1.146 121.009 119.950 -0.146 0.000 2.115 793 F HA -0.298 4.230 4.527 0.003 0.000 0.300 793 F C 2.451 178.162 175.800 -0.148 0.000 1.092 793 F CA 2.416 60.330 58.000 -0.144 0.000 1.245 793 F CB -0.771 38.097 39.000 -0.220 0.000 0.995 793 F HN 0.204 nan 8.300 nan 0.000 0.481 794 Q N 0.749 120.234 119.800 -0.524 0.000 2.234 794 Q HA -0.161 4.181 4.340 0.003 0.000 0.206 794 Q C 1.823 177.615 176.000 -0.346 0.000 0.980 794 Q CA 1.582 57.054 55.803 -0.552 0.000 0.869 794 Q CB -0.319 28.271 28.738 -0.246 0.000 0.912 794 Q HN 0.240 nan 8.270 nan 0.000 0.436 795 K N -0.403 119.870 120.400 -0.211 0.000 2.365 795 K HA 0.078 4.400 4.320 0.003 0.000 0.197 795 K C 1.138 177.667 176.600 -0.118 0.000 1.042 795 K CA 0.267 56.475 56.287 -0.133 0.000 0.987 795 K CB 0.334 32.786 32.500 -0.080 0.000 0.779 795 K HN 0.283 nan 8.250 nan 0.000 0.484 796 I N 1.627 122.120 120.570 -0.129 0.000 3.684 796 I HA -0.058 4.114 4.170 0.003 0.000 0.304 796 I C 1.902 177.976 176.117 -0.072 0.000 1.278 796 I CA 0.386 61.663 61.300 -0.039 0.000 1.272 796 I CB -1.029 37.041 38.000 0.117 0.000 1.029 796 I HN 0.044 nan 8.210 nan 0.000 0.458 797 I N -1.168 119.273 120.570 -0.214 0.000 2.657 797 I HA -0.137 4.035 4.170 0.003 0.000 0.261 797 I C 0.847 176.916 176.117 -0.079 0.000 1.212 797 I CA 0.668 61.856 61.300 -0.188 0.000 1.453 797 I CB -0.522 37.323 38.000 -0.259 0.000 1.092 797 I HN 0.014 nan 8.210 nan 0.000 0.452 798 D N 0.000 120.361 120.400 -0.065 0.000 6.856 798 D HA 0.000 4.642 4.640 0.003 0.000 0.175 798 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 798 D CB 0.000 40.779 40.800 -0.034 0.000 0.688 798 D HN 0.000 nan 8.370 nan 0.000 0.683